Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8208633/Gau-13142.inp" -scrdir="/scratch/8208633/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13147. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-14-ts117.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.71284 -0.83469 -1.23688 1 -1.16267 -0.92971 -2.17847 1 -1.74355 -1.81045 -0.74679 1 -2.73996 -0.52777 -1.46075 6 -1.07695 0.22283 -0.32737 6 0.33285 -0.22399 0.20869 1 -0.29856 -0.89064 1.1749 6 1.24223 0.76992 0.91298 1 1.86555 0.21665 1.62427 1 0.59642 1.42342 1.50931 6 2.16079 1.59238 -0.01212 1 1.59509 2.21 -0.71609 1 2.78301 2.26079 0.59436 1 2.82537 0.94043 -0.58635 6 -1.13825 1.61219 -0.95967 1 -0.75055 2.38043 -0.2859 1 -0.56669 1.63183 -1.89329 1 -2.18041 1.85682 -1.19271 8 -1.80434 0.33077 0.91955 8 -1.47648 -0.86219 1.64278 8 0.92308 -1.06398 -0.71778 8 2.20976 -1.54279 -0.21032 1 2.11379 -2.48803 -0.4301 Add virtual bond connecting atoms C6 and H7 Dist= 2.52D+00. Add virtual bond connecting atoms O20 and H7 Dist= 2.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5329 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5731 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5277 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4476 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5202 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2678 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5414 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0962 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0956 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4331 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4637 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9752 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8141 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6548 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2068 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4033 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2049 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.4821 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.21 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.4189 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 110.7356 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 115.8061 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.2518 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.5768 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.9684 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 120.5506 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 109.0712 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.9351 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 112.5833 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 116.8861 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 134.1417 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 108.1149 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 106.8345 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 115.2957 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.4547 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 108.6643 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 111.0854 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 112.2872 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 109.3626 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.0457 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.7727 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.2291 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.9984 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.7082 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 110.3835 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.2255 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.1418 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.1569 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.1314 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 104.9318 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 92.5792 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 109.9767 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 98.7682 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -68.3314 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 63.3711 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.4393 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.1071 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.1904 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.0007 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 172.2326 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -56.0648 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.1248 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -83.9161 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 168.7423 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 29.3075 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 146.6211 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 39.2796 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -100.1552 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 33.6311 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -73.7104 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 146.8548 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 175.9627 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -62.4068 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 56.3553 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -54.1925 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 67.4381 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.7999 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 55.6859 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 177.3165 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.9215 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 72.5368 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -46.0972 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -166.7394 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) -16.2216 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 105.0313 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -126.0587 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 151.0814 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) 36.8542 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) -87.1137 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) 53.8594 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -60.3678 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 175.6643 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -72.4781 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 173.2947 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) 49.3269 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -177.3252 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) -81.4036 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 41.5708 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) -10.3903 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 61.4068 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -179.0091 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -59.9218 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -177.0844 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -57.5004 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 61.587 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -60.2973 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 59.2867 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 178.374 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) 34.2322 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 134.0389 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 131 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712842 -0.834690 -1.236876 2 1 0 -1.162673 -0.929711 -2.178472 3 1 0 -1.743545 -1.810449 -0.746794 4 1 0 -2.739957 -0.527769 -1.460747 5 6 0 -1.076945 0.222827 -0.327374 6 6 0 0.332849 -0.223989 0.208691 7 1 0 -0.298556 -0.890644 1.174896 8 6 0 1.242233 0.769921 0.912981 9 1 0 1.865553 0.216649 1.624266 10 1 0 0.596420 1.423421 1.509310 11 6 0 2.160787 1.592377 -0.012120 12 1 0 1.595093 2.209995 -0.716091 13 1 0 2.783011 2.260791 0.594355 14 1 0 2.825369 0.940430 -0.586351 15 6 0 -1.138248 1.612186 -0.959670 16 1 0 -0.750549 2.380427 -0.285898 17 1 0 -0.566694 1.631826 -1.893294 18 1 0 -2.180407 1.856821 -1.192708 19 8 0 -1.804344 0.330773 0.919552 20 8 0 -1.476479 -0.862192 1.642779 21 8 0 0.923078 -1.063980 -0.717780 22 8 0 2.209763 -1.542793 -0.210322 23 1 0 2.113794 -2.488034 -0.430102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094677 0.000000 3 H 1.092350 1.778430 0.000000 4 H 1.095118 1.778907 1.774214 0.000000 5 C 1.532939 2.182260 2.180477 2.147915 0.000000 6 C 2.578269 2.903993 2.782305 3.510191 1.573064 7 H 2.796423 3.463135 2.574282 3.610918 2.025468 8 C 3.991131 4.269591 4.281125 4.814190 2.686332 9 H 4.700676 4.994508 4.770392 5.593048 3.530897 10 H 4.239492 4.715016 4.585123 4.874402 2.759526 11 C 4.732408 4.700999 5.230944 5.532706 3.529584 12 H 4.525899 4.427368 5.226033 5.180977 3.352570 13 H 5.757439 5.782413 6.234050 6.519408 4.461182 14 H 4.916258 4.683669 5.335546 5.821772 3.976189 15 C 2.528676 2.819098 3.482259 2.719551 1.527702 16 H 3.488172 3.835192 4.331502 3.714245 2.182543 17 H 2.797899 2.645371 3.814276 3.094191 2.167427 18 H 2.732178 3.126064 3.720021 2.463983 2.153223 19 O 2.452929 3.405630 2.713897 2.697830 1.447614 20 O 2.889470 3.834709 2.584681 3.367505 2.284381 21 O 2.696314 2.549903 2.769284 3.775890 2.410058 22 O 4.116073 3.952570 3.998510 5.205148 3.732769 23 H 4.245889 4.027456 3.929183 5.335144 4.188095 6 7 8 9 10 6 C 0.000000 7 H 1.332912 0.000000 8 C 1.520152 2.280374 0.000000 9 H 2.132416 2.472124 1.095703 0.000000 10 H 2.115429 2.503540 1.095329 1.755053 0.000000 11 C 2.586368 3.690903 1.541424 2.158136 2.188730 12 H 2.893572 4.095815 2.202771 3.086073 2.562900 13 H 3.510863 4.445742 2.167536 2.465961 2.513864 14 H 2.863672 4.026628 2.187096 2.516333 3.097304 15 C 2.626925 3.394939 3.143711 4.200841 3.023337 16 H 2.863800 3.610834 2.828820 3.895465 2.439868 17 H 2.944753 3.981023 3.448228 4.504640 3.601941 18 H 3.551077 4.086010 4.162901 5.195700 3.898654 19 O 2.319629 1.955622 3.078072 3.738688 2.702843 20 O 2.395324 1.267764 3.253889 3.511897 3.088487 21 O 1.382861 2.259349 2.474759 2.830804 3.354668 22 O 2.331871 2.938672 2.747102 2.565118 3.789253 23 H 2.950546 3.308641 3.630119 3.405490 4.622037 11 12 13 14 15 11 C 0.000000 12 H 1.094092 0.000000 13 H 1.096244 1.769463 0.000000 14 H 1.093821 1.772627 1.771783 0.000000 15 C 3.432474 2.808533 4.267547 4.037435 0.000000 16 H 3.028507 2.390847 3.643515 3.866659 1.092920 17 H 3.313537 2.528519 4.219540 3.700300 1.094858 18 H 4.506627 3.821818 5.290775 5.124962 1.095558 19 O 4.264026 4.214614 4.987439 4.906492 2.370059 20 O 4.689702 4.943395 5.384744 5.169561 3.606894 21 O 3.014318 3.342233 4.029287 2.766522 3.386656 22 O 3.141811 3.836279 3.929805 2.585878 4.660965 23 H 4.102033 4.735221 4.903948 3.505013 5.260040 16 17 18 19 20 16 H 0.000000 17 H 1.782674 0.000000 18 H 1.772276 1.773559 0.000000 19 O 2.600899 3.337157 2.632848 0.000000 20 O 3.842050 4.421724 3.991057 1.433080 0.000000 21 O 3.853763 3.296760 4.288153 3.473474 3.372066 22 O 4.915365 4.540849 5.638799 4.571643 4.181576 23 H 5.650413 5.128274 6.156257 5.011890 4.453118 21 22 23 21 O 0.000000 22 O 1.463671 0.000000 23 H 1.878428 0.975189 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712842 -0.834690 -1.236876 2 1 0 -1.162673 -0.929711 -2.178472 3 1 0 -1.743545 -1.810449 -0.746794 4 1 0 -2.739957 -0.527769 -1.460747 5 6 0 -1.076945 0.222827 -0.327374 6 6 0 0.332849 -0.223989 0.208691 7 1 0 -0.298556 -0.890644 1.174896 8 6 0 1.242233 0.769921 0.912981 9 1 0 1.865553 0.216649 1.624266 10 1 0 0.596420 1.423421 1.509310 11 6 0 2.160787 1.592377 -0.012120 12 1 0 1.595093 2.209995 -0.716091 13 1 0 2.783011 2.260791 0.594355 14 1 0 2.825369 0.940430 -0.586351 15 6 0 -1.138248 1.612186 -0.959670 16 1 0 -0.750549 2.380427 -0.285898 17 1 0 -0.566694 1.631826 -1.893294 18 1 0 -2.180407 1.856821 -1.192708 19 8 0 -1.804344 0.330773 0.919552 20 8 0 -1.476479 -0.862192 1.642779 21 8 0 0.923078 -1.063980 -0.717780 22 8 0 2.209763 -1.542793 -0.210322 23 1 0 2.113794 -2.488034 -0.430102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6285683 1.0289492 0.9210164 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.2570616640 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.2410363193 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.127942563 A.U. after 20 cycles NFock= 20 Conv=0.96D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7604 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7604, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.14625116D+03 **** Warning!!: The largest beta MO coefficient is 0.15066787D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.32D-01 1.11D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.75D-02 2.70D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 1.04D-03 5.74D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.31D-05 5.60D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.59D-07 8.92D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 5.12D-09 6.21D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 5.40D-11 5.00D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 6.03D-13 5.13D-08. 19 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.86D-14 1.10D-08. 11 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.36D-14 6.63D-09. 6 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 4.69D-15 3.02D-09. 6 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 7.11D-15 4.11D-09. 5 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 3.34D-15 3.30D-09. 5 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.11D-14 4.27D-09. 5 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 2.38D-15 2.44D-09. 5 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 4.67D-15 2.72D-09. 5 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 1.17D-14 5.15D-09. 5 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 3.94D-15 2.87D-09. 5 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 4.10D-15 3.33D-09. 4 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 2.80D-15 2.61D-09. 4 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D-14 4.12D-09. 4 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 5.81D-15 3.15D-09. 4 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 6.41D-15 3.36D-09. 4 vectors produced by pass 23 Test12= 8.08D-14 1.39D-09 XBig12= 4.36D-15 2.92D-09. 4 vectors produced by pass 24 Test12= 8.08D-14 1.39D-09 XBig12= 5.31D-15 3.01D-09. 4 vectors produced by pass 25 Test12= 8.08D-14 1.39D-09 XBig12= 6.94D-15 3.58D-09. 4 vectors produced by pass 26 Test12= 8.08D-14 1.39D-09 XBig12= 7.40D-15 3.82D-09. 4 vectors produced by pass 27 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D-14 3.86D-09. 1 vectors produced by pass 28 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-15 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 631 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36025 -19.34155 -19.30571 -19.29746 -10.37844 Alpha occ. eigenvalues -- -10.37211 -10.30352 -10.29163 -10.28638 -10.28077 Alpha occ. eigenvalues -- -1.26092 -1.21585 -1.06393 -0.98052 -0.89719 Alpha occ. eigenvalues -- -0.86645 -0.80032 -0.79353 -0.72012 -0.66330 Alpha occ. eigenvalues -- -0.64080 -0.61758 -0.59943 -0.56461 -0.55158 Alpha occ. eigenvalues -- -0.53904 -0.53707 -0.51403 -0.49315 -0.48697 Alpha occ. eigenvalues -- -0.48033 -0.47226 -0.46169 -0.45269 -0.44650 Alpha occ. eigenvalues -- -0.43841 -0.42532 -0.41896 -0.39683 -0.32998 Alpha occ. eigenvalues -- -0.30718 Alpha virt. eigenvalues -- 0.02338 0.03269 0.03532 0.04355 0.04598 Alpha virt. eigenvalues -- 0.05214 0.05582 0.05892 0.06193 0.06743 Alpha virt. eigenvalues -- 0.07498 0.07800 0.08037 0.09203 0.09762 Alpha virt. eigenvalues -- 0.10218 0.11038 0.11132 0.11920 0.12568 Alpha virt. eigenvalues -- 0.12747 0.12996 0.13049 0.13792 0.13877 Alpha virt. eigenvalues -- 0.14399 0.14755 0.14803 0.15333 0.15798 Alpha virt. eigenvalues -- 0.16373 0.16826 0.17274 0.17389 0.18017 Alpha virt. eigenvalues -- 0.18495 0.19021 0.19546 0.20300 0.20693 Alpha virt. eigenvalues -- 0.21121 0.21805 0.21881 0.22804 0.23402 Alpha virt. eigenvalues -- 0.23513 0.23970 0.24854 0.25164 0.25441 Alpha virt. eigenvalues -- 0.25760 0.26744 0.26928 0.27158 0.27652 Alpha virt. eigenvalues -- 0.27977 0.28898 0.29409 0.29494 0.29884 Alpha virt. eigenvalues -- 0.30348 0.30667 0.31216 0.31407 0.31648 Alpha virt. eigenvalues -- 0.32257 0.33512 0.33748 0.34095 0.34268 Alpha virt. eigenvalues -- 0.35112 0.35477 0.35849 0.36110 0.36643 Alpha virt. eigenvalues -- 0.37128 0.37963 0.38217 0.38680 0.38998 Alpha virt. eigenvalues -- 0.39593 0.39967 0.40330 0.40616 0.40855 Alpha virt. eigenvalues -- 0.41263 0.41476 0.41976 0.42481 0.42856 Alpha virt. eigenvalues -- 0.43157 0.43687 0.44125 0.44377 0.44837 Alpha virt. eigenvalues -- 0.45099 0.45723 0.46101 0.46654 0.47463 Alpha virt. eigenvalues -- 0.47533 0.48241 0.48513 0.48526 0.49241 Alpha virt. eigenvalues -- 0.50033 0.50598 0.50810 0.51716 0.52355 Alpha virt. eigenvalues -- 0.52730 0.53329 0.53760 0.53982 0.54284 Alpha virt. eigenvalues -- 0.54611 0.55714 0.55984 0.56203 0.56721 Alpha virt. eigenvalues -- 0.57125 0.57876 0.57969 0.58970 0.59413 Alpha virt. eigenvalues -- 0.59965 0.60136 0.60684 0.61447 0.61942 Alpha virt. eigenvalues -- 0.62428 0.63205 0.63558 0.64557 0.65041 Alpha virt. eigenvalues -- 0.65390 0.65782 0.66429 0.67141 0.68067 Alpha virt. eigenvalues -- 0.69382 0.69609 0.70249 0.71116 0.71650 Alpha virt. eigenvalues -- 0.72270 0.73004 0.73172 0.73853 0.74528 Alpha virt. eigenvalues -- 0.74972 0.75256 0.77034 0.77090 0.77784 Alpha virt. eigenvalues -- 0.77870 0.78463 0.79201 0.80020 0.80883 Alpha virt. eigenvalues -- 0.81371 0.81809 0.82568 0.82998 0.83354 Alpha virt. eigenvalues -- 0.83507 0.84561 0.84828 0.85771 0.86283 Alpha virt. eigenvalues -- 0.86945 0.87687 0.87939 0.88050 0.88513 Alpha virt. eigenvalues -- 0.88923 0.89257 0.90439 0.91568 0.91759 Alpha virt. eigenvalues -- 0.92258 0.92642 0.93204 0.93502 0.94373 Alpha virt. eigenvalues -- 0.95067 0.95494 0.96070 0.96308 0.96326 Alpha virt. eigenvalues -- 0.98035 0.98266 0.98587 0.99118 0.99219 Alpha virt. eigenvalues -- 1.00388 1.01232 1.01951 1.02547 1.03170 Alpha virt. eigenvalues -- 1.04193 1.04836 1.05103 1.05313 1.05717 Alpha virt. eigenvalues -- 1.06687 1.07194 1.07995 1.08620 1.09358 Alpha virt. eigenvalues -- 1.09741 1.10672 1.10891 1.11037 1.11602 Alpha virt. eigenvalues -- 1.12833 1.13490 1.14422 1.14833 1.15503 Alpha virt. eigenvalues -- 1.15882 1.16414 1.16620 1.17098 1.18026 Alpha virt. eigenvalues -- 1.18480 1.19182 1.20172 1.21028 1.21443 Alpha virt. eigenvalues -- 1.21842 1.22868 1.23601 1.24386 1.24732 Alpha virt. eigenvalues -- 1.25415 1.26470 1.26908 1.27651 1.28841 Alpha virt. eigenvalues -- 1.29796 1.30196 1.30779 1.31310 1.32081 Alpha virt. eigenvalues -- 1.32814 1.33506 1.33706 1.35283 1.35364 Alpha virt. eigenvalues -- 1.36270 1.37434 1.37925 1.38837 1.39205 Alpha virt. eigenvalues -- 1.40041 1.40666 1.42070 1.42703 1.43455 Alpha virt. eigenvalues -- 1.43670 1.43831 1.44651 1.45338 1.45507 Alpha virt. eigenvalues -- 1.46085 1.47208 1.47796 1.48473 1.49134 Alpha virt. eigenvalues -- 1.49920 1.51061 1.51720 1.52782 1.53244 Alpha virt. eigenvalues -- 1.54342 1.54714 1.56153 1.56449 1.57111 Alpha virt. eigenvalues -- 1.57184 1.57416 1.58320 1.58666 1.58970 Alpha virt. eigenvalues -- 1.59916 1.60441 1.61615 1.62564 1.62594 Alpha virt. eigenvalues -- 1.63083 1.63713 1.64022 1.64613 1.65279 Alpha virt. eigenvalues -- 1.65875 1.66637 1.67076 1.67452 1.68399 Alpha virt. eigenvalues -- 1.69621 1.69858 1.70639 1.70866 1.71398 Alpha virt. eigenvalues -- 1.72666 1.72980 1.73368 1.74211 1.74549 Alpha virt. eigenvalues -- 1.75634 1.76726 1.77126 1.77525 1.78288 Alpha virt. eigenvalues -- 1.79149 1.79663 1.80361 1.80500 1.82084 Alpha virt. eigenvalues -- 1.83250 1.84545 1.85009 1.85873 1.86043 Alpha virt. eigenvalues -- 1.86527 1.87050 1.87937 1.88559 1.89513 Alpha virt. eigenvalues -- 1.90666 1.91550 1.93053 1.94048 1.94778 Alpha virt. eigenvalues -- 1.96308 1.97727 1.98157 1.98579 1.99430 Alpha virt. eigenvalues -- 2.00757 2.01630 2.01800 2.02602 2.03131 Alpha virt. eigenvalues -- 2.04006 2.05077 2.05236 2.07196 2.07461 Alpha virt. eigenvalues -- 2.08515 2.10259 2.10516 2.11278 2.12001 Alpha virt. eigenvalues -- 2.13713 2.14637 2.15451 2.15740 2.16332 Alpha virt. eigenvalues -- 2.17106 2.17616 2.18695 2.20290 2.20910 Alpha virt. eigenvalues -- 2.21592 2.22971 2.23520 2.24551 2.25665 Alpha virt. eigenvalues -- 2.26589 2.27924 2.28129 2.29657 2.30177 Alpha virt. eigenvalues -- 2.31347 2.32225 2.33377 2.34106 2.35106 Alpha virt. eigenvalues -- 2.35549 2.37394 2.38197 2.39136 2.40382 Alpha virt. eigenvalues -- 2.41235 2.42117 2.43086 2.45010 2.45599 Alpha virt. eigenvalues -- 2.47421 2.48095 2.49145 2.49669 2.51975 Alpha virt. eigenvalues -- 2.53368 2.54666 2.56234 2.57541 2.58968 Alpha virt. eigenvalues -- 2.59703 2.61315 2.63069 2.64178 2.67312 Alpha virt. eigenvalues -- 2.68704 2.70541 2.72213 2.73383 2.74235 Alpha virt. eigenvalues -- 2.75545 2.76116 2.79352 2.79611 2.82807 Alpha virt. eigenvalues -- 2.83981 2.85737 2.87559 2.89504 2.90773 Alpha virt. eigenvalues -- 2.91946 2.93696 2.95395 2.97381 2.97789 Alpha virt. eigenvalues -- 3.00878 3.01619 3.02331 3.04585 3.06363 Alpha virt. eigenvalues -- 3.08244 3.10916 3.14004 3.16210 3.16469 Alpha virt. eigenvalues -- 3.17430 3.20254 3.22366 3.23564 3.25321 Alpha virt. eigenvalues -- 3.26915 3.29189 3.29773 3.31499 3.31899 Alpha virt. eigenvalues -- 3.33628 3.34531 3.35542 3.37714 3.38732 Alpha virt. eigenvalues -- 3.39351 3.41924 3.42595 3.43699 3.44017 Alpha virt. eigenvalues -- 3.46039 3.46400 3.47590 3.48077 3.48608 Alpha virt. eigenvalues -- 3.49566 3.50040 3.52956 3.54325 3.55975 Alpha virt. eigenvalues -- 3.56344 3.56833 3.57471 3.57860 3.59080 Alpha virt. eigenvalues -- 3.60157 3.61677 3.62040 3.63514 3.64202 Alpha virt. eigenvalues -- 3.65567 3.67175 3.67821 3.68092 3.69731 Alpha virt. eigenvalues -- 3.70344 3.71060 3.72851 3.73902 3.74192 Alpha virt. eigenvalues -- 3.75497 3.77456 3.78247 3.78959 3.80053 Alpha virt. eigenvalues -- 3.82789 3.82995 3.84026 3.84784 3.85678 Alpha virt. eigenvalues -- 3.87032 3.87700 3.89916 3.90424 3.91794 Alpha virt. eigenvalues -- 3.92813 3.94097 3.95084 3.95936 3.97621 Alpha virt. eigenvalues -- 3.97691 3.99325 3.99819 4.00548 4.01953 Alpha virt. eigenvalues -- 4.03392 4.03845 4.04477 4.05205 4.07540 Alpha virt. eigenvalues -- 4.08399 4.09377 4.09702 4.09988 4.11948 Alpha virt. eigenvalues -- 4.13300 4.13613 4.16108 4.16791 4.18236 Alpha virt. eigenvalues -- 4.19446 4.20789 4.21830 4.22913 4.23521 Alpha virt. eigenvalues -- 4.25321 4.26780 4.28972 4.29949 4.30755 Alpha virt. eigenvalues -- 4.31990 4.33637 4.35786 4.37648 4.38898 Alpha virt. eigenvalues -- 4.40185 4.41010 4.41853 4.43113 4.44175 Alpha virt. eigenvalues -- 4.45264 4.47023 4.47478 4.48403 4.50623 Alpha virt. eigenvalues -- 4.52451 4.52695 4.54233 4.56186 4.56481 Alpha virt. eigenvalues -- 4.57824 4.59565 4.60667 4.61557 4.62200 Alpha virt. eigenvalues -- 4.64090 4.64170 4.66381 4.67442 4.67742 Alpha virt. eigenvalues -- 4.70374 4.71480 4.73508 4.74581 4.75009 Alpha virt. eigenvalues -- 4.76323 4.76456 4.78905 4.81082 4.81244 Alpha virt. eigenvalues -- 4.83895 4.85099 4.86341 4.87542 4.89159 Alpha virt. eigenvalues -- 4.89725 4.90399 4.93002 4.93337 4.96062 Alpha virt. eigenvalues -- 4.98793 5.01528 5.02136 5.02778 5.03665 Alpha virt. eigenvalues -- 5.05271 5.05293 5.07101 5.08533 5.09156 Alpha virt. eigenvalues -- 5.11091 5.12633 5.13173 5.14802 5.17310 Alpha virt. eigenvalues -- 5.18111 5.20694 5.21072 5.22023 5.23246 Alpha virt. eigenvalues -- 5.24164 5.25141 5.25659 5.27469 5.31017 Alpha virt. eigenvalues -- 5.31872 5.33633 5.34148 5.37449 5.40290 Alpha virt. eigenvalues -- 5.41180 5.41313 5.43519 5.44382 5.45297 Alpha virt. eigenvalues -- 5.47477 5.48649 5.50621 5.52729 5.54217 Alpha virt. eigenvalues -- 5.55230 5.56325 5.58916 5.63693 5.65745 Alpha virt. eigenvalues -- 5.66536 5.68768 5.75447 5.81357 5.84202 Alpha virt. eigenvalues -- 5.85142 5.88160 5.89335 5.90842 5.93619 Alpha virt. eigenvalues -- 5.95251 5.97424 5.99414 6.00837 6.02436 Alpha virt. eigenvalues -- 6.03973 6.05423 6.08103 6.09749 6.15686 Alpha virt. eigenvalues -- 6.18077 6.21617 6.22930 6.29599 6.32179 Alpha virt. eigenvalues -- 6.36683 6.39252 6.42286 6.51392 6.52660 Alpha virt. eigenvalues -- 6.54473 6.55500 6.57399 6.59936 6.62660 Alpha virt. eigenvalues -- 6.65747 6.65926 6.67206 6.69630 6.72045 Alpha virt. eigenvalues -- 6.72650 6.75598 6.76846 6.78929 6.79584 Alpha virt. eigenvalues -- 6.83251 6.85705 6.89608 6.90441 6.95108 Alpha virt. eigenvalues -- 6.95604 6.96740 6.99435 7.02536 7.02628 Alpha virt. eigenvalues -- 7.05689 7.08175 7.10202 7.11730 7.15569 Alpha virt. eigenvalues -- 7.18411 7.20525 7.26624 7.31574 7.34700 Alpha virt. eigenvalues -- 7.38605 7.47838 7.51592 7.56103 7.58840 Alpha virt. eigenvalues -- 7.64562 7.73664 7.88152 7.91661 7.98582 Alpha virt. eigenvalues -- 8.13066 8.32255 8.44175 14.24460 15.04577 Alpha virt. eigenvalues -- 15.54144 15.70929 17.16577 17.45210 17.75975 Alpha virt. eigenvalues -- 18.00893 18.97470 19.55257 Beta occ. eigenvalues -- -19.35692 -19.34128 -19.30529 -19.28637 -10.37221 Beta occ. eigenvalues -- -10.37164 -10.30342 -10.29151 -10.28583 -10.28080 Beta occ. eigenvalues -- -1.25546 -1.20470 -1.05841 -0.96325 -0.89026 Beta occ. eigenvalues -- -0.86225 -0.79873 -0.78361 -0.71668 -0.65573 Beta occ. eigenvalues -- -0.63739 -0.59589 -0.59400 -0.55928 -0.54586 Beta occ. eigenvalues -- -0.53495 -0.53122 -0.50768 -0.48851 -0.48102 Beta occ. eigenvalues -- -0.47404 -0.46926 -0.45817 -0.44305 -0.44046 Beta occ. eigenvalues -- -0.43543 -0.41368 -0.40870 -0.37892 -0.31670 Beta virt. eigenvalues -- -0.04799 0.02424 0.03344 0.03583 0.04411 Beta virt. eigenvalues -- 0.04710 0.05287 0.05664 0.05942 0.06402 Beta virt. eigenvalues -- 0.06829 0.07546 0.07859 0.08094 0.09265 Beta virt. eigenvalues -- 0.09966 0.10282 0.11136 0.11224 0.12021 Beta virt. eigenvalues -- 0.12645 0.12897 0.13086 0.13217 0.13883 Beta virt. eigenvalues -- 0.13974 0.14477 0.14832 0.14894 0.15477 Beta virt. eigenvalues -- 0.15864 0.16474 0.16891 0.17388 0.17455 Beta virt. eigenvalues -- 0.18077 0.18544 0.19151 0.19596 0.20711 Beta virt. eigenvalues -- 0.20783 0.21326 0.21933 0.21959 0.22956 Beta virt. eigenvalues -- 0.23649 0.23656 0.24214 0.25312 0.25345 Beta virt. eigenvalues -- 0.25676 0.25823 0.26802 0.27060 0.27407 Beta virt. eigenvalues -- 0.27727 0.28047 0.29039 0.29520 0.29591 Beta virt. eigenvalues -- 0.30116 0.30455 0.30756 0.31423 0.31543 Beta virt. eigenvalues -- 0.31875 0.32512 0.33601 0.33905 0.34306 Beta virt. eigenvalues -- 0.34454 0.35313 0.35529 0.36049 0.36306 Beta virt. eigenvalues -- 0.36730 0.37264 0.38101 0.38316 0.38868 Beta virt. eigenvalues -- 0.39178 0.39640 0.40100 0.40479 0.40754 Beta virt. eigenvalues -- 0.40909 0.41394 0.41564 0.42033 0.42533 Beta virt. eigenvalues -- 0.42961 0.43285 0.43867 0.44183 0.44583 Beta virt. eigenvalues -- 0.44921 0.45290 0.45947 0.46238 0.46735 Beta virt. eigenvalues -- 0.47556 0.47707 0.48292 0.48564 0.48765 Beta virt. eigenvalues -- 0.49299 0.50090 0.50654 0.50920 0.51774 Beta virt. eigenvalues -- 0.52401 0.52877 0.53574 0.53869 0.54063 Beta virt. eigenvalues -- 0.54331 0.54701 0.55803 0.56078 0.56285 Beta virt. eigenvalues -- 0.56857 0.57206 0.57976 0.58060 0.59029 Beta virt. eigenvalues -- 0.59539 0.60082 0.60202 0.60852 0.61477 Beta virt. eigenvalues -- 0.62032 0.62521 0.63262 0.63606 0.64677 Beta virt. eigenvalues -- 0.65079 0.65503 0.65847 0.66516 0.67238 Beta virt. eigenvalues -- 0.68181 0.69432 0.69709 0.70370 0.71194 Beta virt. eigenvalues -- 0.71744 0.72321 0.73124 0.73280 0.73930 Beta virt. eigenvalues -- 0.74696 0.75067 0.75380 0.77109 0.77205 Beta virt. eigenvalues -- 0.77860 0.77938 0.78635 0.79318 0.80084 Beta virt. eigenvalues -- 0.81015 0.81419 0.81852 0.82641 0.83066 Beta virt. eigenvalues -- 0.83397 0.83577 0.84688 0.84943 0.85853 Beta virt. eigenvalues -- 0.86325 0.87005 0.87764 0.88002 0.88158 Beta virt. eigenvalues -- 0.88581 0.89003 0.89383 0.90504 0.91616 Beta virt. eigenvalues -- 0.91907 0.92340 0.92712 0.93288 0.93605 Beta virt. eigenvalues -- 0.94439 0.95148 0.95560 0.96142 0.96369 Beta virt. eigenvalues -- 0.96438 0.98127 0.98321 0.98687 0.99189 Beta virt. eigenvalues -- 0.99268 1.00457 1.01305 1.02019 1.02805 Beta virt. eigenvalues -- 1.03335 1.04335 1.04969 1.05152 1.05505 Beta virt. eigenvalues -- 1.05865 1.06773 1.07319 1.08103 1.08676 Beta virt. eigenvalues -- 1.09472 1.09804 1.10752 1.10965 1.11161 Beta virt. eigenvalues -- 1.11656 1.12914 1.13649 1.14488 1.14931 Beta virt. eigenvalues -- 1.15549 1.15946 1.16485 1.16709 1.17203 Beta virt. eigenvalues -- 1.18148 1.18544 1.19238 1.20232 1.21050 Beta virt. eigenvalues -- 1.21470 1.21960 1.22934 1.23646 1.24492 Beta virt. eigenvalues -- 1.24770 1.25484 1.26578 1.26963 1.27751 Beta virt. eigenvalues -- 1.28919 1.29910 1.30304 1.30935 1.31380 Beta virt. eigenvalues -- 1.32116 1.32901 1.33565 1.33758 1.35390 Beta virt. eigenvalues -- 1.35467 1.36293 1.37499 1.37953 1.38987 Beta virt. eigenvalues -- 1.39326 1.40135 1.40731 1.42155 1.42781 Beta virt. eigenvalues -- 1.43509 1.43831 1.43952 1.44732 1.45423 Beta virt. eigenvalues -- 1.45579 1.46206 1.47391 1.47885 1.48584 Beta virt. eigenvalues -- 1.49209 1.50055 1.51160 1.51864 1.52836 Beta virt. eigenvalues -- 1.53331 1.54517 1.54789 1.56196 1.56538 Beta virt. eigenvalues -- 1.57216 1.57364 1.57512 1.58502 1.58747 Beta virt. eigenvalues -- 1.59065 1.60026 1.60569 1.61725 1.62681 Beta virt. eigenvalues -- 1.62752 1.63194 1.63853 1.64073 1.64695 Beta virt. eigenvalues -- 1.65399 1.66020 1.66810 1.67200 1.67548 Beta virt. eigenvalues -- 1.68475 1.69775 1.69992 1.70740 1.71010 Beta virt. eigenvalues -- 1.71471 1.72853 1.73099 1.73600 1.74361 Beta virt. eigenvalues -- 1.74742 1.75721 1.76894 1.77210 1.77633 Beta virt. eigenvalues -- 1.78447 1.79256 1.79954 1.80448 1.80593 Beta virt. eigenvalues -- 1.82400 1.83379 1.84645 1.85062 1.86015 Beta virt. eigenvalues -- 1.86192 1.86610 1.87218 1.88025 1.88649 Beta virt. eigenvalues -- 1.89621 1.90846 1.91633 1.93360 1.94225 Beta virt. eigenvalues -- 1.95080 1.96495 1.97888 1.98366 1.98717 Beta virt. eigenvalues -- 1.99594 2.00993 2.01733 2.01937 2.02714 Beta virt. eigenvalues -- 2.03199 2.04187 2.05189 2.05348 2.07276 Beta virt. eigenvalues -- 2.07620 2.08610 2.10372 2.10630 2.11400 Beta virt. eigenvalues -- 2.12149 2.13765 2.14885 2.15662 2.15911 Beta virt. eigenvalues -- 2.16442 2.17226 2.17783 2.18839 2.20485 Beta virt. eigenvalues -- 2.21001 2.21749 2.23115 2.23669 2.24724 Beta virt. eigenvalues -- 2.25877 2.26779 2.28183 2.28376 2.29855 Beta virt. eigenvalues -- 2.30458 2.31635 2.32490 2.33622 2.34337 Beta virt. eigenvalues -- 2.35366 2.35729 2.37661 2.38424 2.39406 Beta virt. eigenvalues -- 2.40623 2.41459 2.42300 2.43314 2.45247 Beta virt. eigenvalues -- 2.45879 2.47689 2.48359 2.49436 2.49876 Beta virt. eigenvalues -- 2.52140 2.53576 2.54911 2.56532 2.57828 Beta virt. eigenvalues -- 2.59141 2.59920 2.61731 2.63306 2.64563 Beta virt. eigenvalues -- 2.67522 2.69002 2.70777 2.72462 2.73592 Beta virt. eigenvalues -- 2.74483 2.75773 2.76440 2.79541 2.79758 Beta virt. eigenvalues -- 2.83080 2.84325 2.85983 2.87778 2.89797 Beta virt. eigenvalues -- 2.91085 2.92131 2.93932 2.95693 2.97617 Beta virt. eigenvalues -- 2.98105 3.01110 3.02237 3.02677 3.04871 Beta virt. eigenvalues -- 3.06762 3.08548 3.11146 3.14223 3.16455 Beta virt. eigenvalues -- 3.16707 3.17830 3.20474 3.22644 3.23802 Beta virt. eigenvalues -- 3.25493 3.27145 3.29393 3.30335 3.31842 Beta virt. eigenvalues -- 3.32232 3.33854 3.34823 3.35725 3.37970 Beta virt. eigenvalues -- 3.39014 3.39517 3.42058 3.42801 3.43901 Beta virt. eigenvalues -- 3.44228 3.46273 3.46705 3.47824 3.48255 Beta virt. eigenvalues -- 3.48742 3.49874 3.50226 3.53155 3.54495 Beta virt. eigenvalues -- 3.56124 3.56678 3.56958 3.57715 3.58182 Beta virt. eigenvalues -- 3.59188 3.60421 3.62210 3.62226 3.63678 Beta virt. eigenvalues -- 3.64453 3.65869 3.67429 3.68062 3.68471 Beta virt. eigenvalues -- 3.69866 3.70511 3.71230 3.73044 3.74077 Beta virt. eigenvalues -- 3.74361 3.75758 3.77616 3.78422 3.79095 Beta virt. eigenvalues -- 3.80274 3.82978 3.83169 3.84256 3.85005 Beta virt. eigenvalues -- 3.86095 3.87219 3.88052 3.90418 3.90654 Beta virt. eigenvalues -- 3.91968 3.93005 3.94250 3.95397 3.96288 Beta virt. eigenvalues -- 3.97764 3.97869 3.99562 4.00106 4.00832 Beta virt. eigenvalues -- 4.02372 4.03539 4.04038 4.04871 4.05335 Beta virt. eigenvalues -- 4.07698 4.08525 4.09622 4.09884 4.10126 Beta virt. eigenvalues -- 4.12305 4.13501 4.13833 4.16372 4.16953 Beta virt. eigenvalues -- 4.18608 4.19677 4.21160 4.22076 4.23193 Beta virt. eigenvalues -- 4.23756 4.25599 4.26963 4.29187 4.30229 Beta virt. eigenvalues -- 4.30961 4.32391 4.33971 4.35988 4.38272 Beta virt. eigenvalues -- 4.39078 4.40391 4.41278 4.42346 4.43464 Beta virt. eigenvalues -- 4.44483 4.45483 4.47199 4.47748 4.48614 Beta virt. eigenvalues -- 4.50873 4.52682 4.53058 4.54390 4.56463 Beta virt. eigenvalues -- 4.56742 4.57973 4.59769 4.60828 4.61927 Beta virt. eigenvalues -- 4.62404 4.64195 4.64322 4.66527 4.67588 Beta virt. eigenvalues -- 4.67843 4.70573 4.71625 4.73639 4.74699 Beta virt. eigenvalues -- 4.75159 4.76517 4.76694 4.79035 4.81286 Beta virt. eigenvalues -- 4.81655 4.84071 4.85324 4.86582 4.87691 Beta virt. eigenvalues -- 4.89280 4.89873 4.90568 4.93173 4.93430 Beta virt. eigenvalues -- 4.96406 4.98912 5.01630 5.02309 5.02877 Beta virt. eigenvalues -- 5.03835 5.05352 5.05428 5.07274 5.08661 Beta virt. eigenvalues -- 5.09285 5.11266 5.12743 5.13402 5.14966 Beta virt. eigenvalues -- 5.17390 5.18222 5.20810 5.21203 5.22106 Beta virt. eigenvalues -- 5.23389 5.24388 5.25219 5.25836 5.27557 Beta virt. eigenvalues -- 5.31121 5.31948 5.33725 5.34280 5.37584 Beta virt. eigenvalues -- 5.40557 5.41287 5.41456 5.43640 5.44573 Beta virt. eigenvalues -- 5.45368 5.47555 5.48753 5.50992 5.53061 Beta virt. eigenvalues -- 5.54358 5.55411 5.56469 5.58990 5.63819 Beta virt. eigenvalues -- 5.65988 5.66883 5.69137 5.75815 5.81644 Beta virt. eigenvalues -- 5.84329 5.85246 5.88523 5.89560 5.91327 Beta virt. eigenvalues -- 5.93821 5.95391 5.97574 5.99467 6.00979 Beta virt. eigenvalues -- 6.02489 6.04185 6.05651 6.08299 6.09901 Beta virt. eigenvalues -- 6.15818 6.18432 6.22662 6.23678 6.29893 Beta virt. eigenvalues -- 6.32654 6.37004 6.39572 6.42386 6.51558 Beta virt. eigenvalues -- 6.53523 6.54892 6.55775 6.57680 6.60073 Beta virt. eigenvalues -- 6.63682 6.66148 6.66456 6.68160 6.70164 Beta virt. eigenvalues -- 6.72660 6.73086 6.76467 6.77818 6.79330 Beta virt. eigenvalues -- 6.80086 6.83477 6.86034 6.90302 6.91450 Beta virt. eigenvalues -- 6.95411 6.95882 6.96978 7.00392 7.02867 Beta virt. eigenvalues -- 7.03324 7.07051 7.09786 7.11155 7.12741 Beta virt. eigenvalues -- 7.16019 7.19586 7.21492 7.27805 7.33023 Beta virt. eigenvalues -- 7.35621 7.39204 7.48342 7.52340 7.56866 Beta virt. eigenvalues -- 7.60206 7.65503 7.74879 7.88595 7.92387 Beta virt. eigenvalues -- 8.00506 8.13251 8.32479 8.44634 14.25864 Beta virt. eigenvalues -- 15.04870 15.54238 15.71192 17.16757 17.45416 Beta virt. eigenvalues -- 17.76141 18.00986 18.97898 19.55384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.105422 0.374618 0.402668 0.532281 -0.668874 0.003395 2 H 0.374618 0.379395 -0.021833 0.016648 0.040353 -0.013820 3 H 0.402668 -0.021833 0.400595 -0.005343 -0.072446 -0.048546 4 H 0.532281 0.016648 -0.005343 0.411397 -0.081535 -0.026498 5 C -0.668874 0.040353 -0.072446 -0.081535 6.989945 -0.640373 6 C 0.003395 -0.013820 -0.048546 -0.026498 -0.640373 7.498766 7 H -0.076509 -0.014947 -0.009460 -0.009089 -0.147268 0.155123 8 C -0.026754 0.002144 -0.000954 0.006633 0.043448 -0.225518 9 H -0.003645 0.000665 -0.000420 0.000357 0.024703 -0.122605 10 H -0.005612 0.001297 -0.000984 0.000237 -0.006963 -0.182784 11 C 0.006039 0.000741 -0.001779 0.000911 -0.051142 0.095894 12 H 0.001514 -0.001104 -0.000051 -0.000194 -0.023667 0.009552 13 H 0.001332 0.000259 -0.000058 0.000142 0.000523 0.020486 14 H 0.001508 -0.000077 -0.000174 0.000053 -0.002350 -0.029937 15 C -0.164795 -0.024225 0.015642 -0.029101 -0.688305 -0.221978 16 H 0.020470 0.005137 0.002262 0.001720 0.019524 -0.169972 17 H -0.021616 -0.005304 -0.001894 0.000147 0.007786 0.029399 18 H -0.060985 -0.011955 0.002931 -0.022306 -0.220256 0.045109 19 O 0.107114 -0.010060 0.005736 0.006666 -0.598138 0.177657 20 O -0.027910 -0.005705 0.004431 -0.005686 0.008365 -0.347512 21 O 0.018640 0.010172 0.016599 0.007003 0.009651 -0.491279 22 O -0.012429 -0.004571 -0.003309 0.000244 0.016721 -0.188895 23 H 0.001740 -0.000203 -0.000098 0.000018 -0.000720 0.000958 7 8 9 10 11 12 1 C -0.076509 -0.026754 -0.003645 -0.005612 0.006039 0.001514 2 H -0.014947 0.002144 0.000665 0.001297 0.000741 -0.001104 3 H -0.009460 -0.000954 -0.000420 -0.000984 -0.001779 -0.000051 4 H -0.009089 0.006633 0.000357 0.000237 0.000911 -0.000194 5 C -0.147268 0.043448 0.024703 -0.006963 -0.051142 -0.023667 6 C 0.155123 -0.225518 -0.122605 -0.182784 0.095894 0.009552 7 H 0.712562 -0.078732 -0.084681 -0.062045 0.021677 0.005400 8 C -0.078732 5.739894 0.423043 0.396993 -0.025485 -0.000465 9 H -0.084681 0.423043 0.736597 -0.103943 -0.093327 0.007248 10 H -0.062045 0.396993 -0.103943 0.726396 -0.072805 -0.020608 11 C 0.021677 -0.025485 -0.093327 -0.072805 5.983850 0.357308 12 H 0.005400 -0.000465 0.007248 -0.020608 0.357308 0.368927 13 H 0.002191 -0.040838 -0.018743 -0.010694 0.458679 -0.009941 14 H 0.003155 -0.000125 -0.023465 0.010201 0.392556 -0.011509 15 C 0.059323 0.000270 -0.005363 -0.001694 -0.027032 0.024650 16 H -0.011376 0.021999 0.004193 0.019131 -0.015088 -0.011784 17 H 0.001501 0.006876 -0.001671 0.000862 -0.004217 0.001434 18 H 0.012891 -0.015807 -0.000759 -0.007834 0.002680 0.003663 19 O 0.003328 0.009176 0.014325 -0.001528 0.003973 -0.000205 20 O 0.089372 0.073534 -0.007404 0.054675 -0.008709 -0.000914 21 O -0.011932 0.019045 0.001661 0.021072 0.017458 -0.000004 22 O 0.050751 -0.055097 -0.024460 0.018673 -0.003113 0.003606 23 H 0.011385 0.005835 -0.003211 -0.001163 -0.004047 -0.000102 13 14 15 16 17 18 1 C 0.001332 0.001508 -0.164795 0.020470 -0.021616 -0.060985 2 H 0.000259 -0.000077 -0.024225 0.005137 -0.005304 -0.011955 3 H -0.000058 -0.000174 0.015642 0.002262 -0.001894 0.002931 4 H 0.000142 0.000053 -0.029101 0.001720 0.000147 -0.022306 5 C 0.000523 -0.002350 -0.688305 0.019524 0.007786 -0.220256 6 C 0.020486 -0.029937 -0.221978 -0.169972 0.029399 0.045109 7 H 0.002191 0.003155 0.059323 -0.011376 0.001501 0.012891 8 C -0.040838 -0.000125 0.000270 0.021999 0.006876 -0.015807 9 H -0.018743 -0.023465 -0.005363 0.004193 -0.001671 -0.000759 10 H -0.010694 0.010201 -0.001694 0.019131 0.000862 -0.007834 11 C 0.458679 0.392556 -0.027032 -0.015088 -0.004217 0.002680 12 H -0.009941 -0.011509 0.024650 -0.011784 0.001434 0.003663 13 H 0.360504 0.021037 -0.004753 -0.002413 -0.000166 -0.000001 14 H 0.021037 0.349403 0.004024 0.002632 -0.000705 0.000159 15 C -0.004753 0.004024 6.961313 0.355854 0.315999 0.604336 16 H -0.002413 0.002632 0.355854 0.567723 -0.059703 -0.056100 17 H -0.000166 -0.000705 0.315999 -0.059703 0.393246 -0.010821 18 H -0.000001 0.000159 0.604336 -0.056100 -0.010821 0.553724 19 O 0.000025 -0.000380 0.056724 0.035721 -0.000626 -0.013550 20 O -0.000558 0.000462 0.005198 -0.001577 -0.000548 0.003765 21 O 0.000434 0.019088 0.003613 0.005952 0.001530 -0.006068 22 O -0.004497 -0.019137 0.010794 0.000871 0.000343 -0.000158 23 H -0.000222 0.001983 -0.000158 -0.000194 0.000099 -0.000021 19 20 21 22 23 1 C 0.107114 -0.027910 0.018640 -0.012429 0.001740 2 H -0.010060 -0.005705 0.010172 -0.004571 -0.000203 3 H 0.005736 0.004431 0.016599 -0.003309 -0.000098 4 H 0.006666 -0.005686 0.007003 0.000244 0.000018 5 C -0.598138 0.008365 0.009651 0.016721 -0.000720 6 C 0.177657 -0.347512 -0.491279 -0.188895 0.000958 7 H 0.003328 0.089372 -0.011932 0.050751 0.011385 8 C 0.009176 0.073534 0.019045 -0.055097 0.005835 9 H 0.014325 -0.007404 0.001661 -0.024460 -0.003211 10 H -0.001528 0.054675 0.021072 0.018673 -0.001163 11 C 0.003973 -0.008709 0.017458 -0.003113 -0.004047 12 H -0.000205 -0.000914 -0.000004 0.003606 -0.000102 13 H 0.000025 -0.000558 0.000434 -0.004497 -0.000222 14 H -0.000380 0.000462 0.019088 -0.019137 0.001983 15 C 0.056724 0.005198 0.003613 0.010794 -0.000158 16 H 0.035721 -0.001577 0.005952 0.000871 -0.000194 17 H -0.000626 -0.000548 0.001530 0.000343 0.000099 18 H -0.013550 0.003765 -0.006068 -0.000158 -0.000021 19 O 8.989173 -0.158785 0.019372 -0.000455 -0.000087 20 O -0.158785 8.853459 0.011570 0.013476 0.000786 21 O 0.019372 0.011570 9.015429 -0.138753 0.050977 22 O -0.000455 0.013476 -0.138753 8.515562 0.105499 23 H -0.000087 0.000786 0.050977 0.105499 0.689519 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006768 -0.000875 0.001022 0.001071 0.004407 -0.012449 2 H -0.000875 0.000660 -0.000497 -0.001028 0.001743 0.014786 3 H 0.001022 -0.000497 0.001423 0.000526 -0.001559 -0.013901 4 H 0.001071 -0.001028 0.000526 0.004481 -0.005540 -0.010498 5 C 0.004407 0.001743 -0.001559 -0.005540 0.024104 -0.056408 6 C -0.012449 0.014786 -0.013901 -0.010498 -0.056408 1.363576 7 H -0.003440 -0.000350 0.000383 -0.000130 -0.001774 0.026224 8 C 0.001013 -0.003700 0.002869 0.001436 0.021153 -0.219412 9 H -0.000106 -0.000140 0.000121 0.000003 -0.000234 -0.027430 10 H 0.000822 -0.000302 0.000370 0.000187 0.001204 -0.044850 11 C -0.000546 0.000156 -0.000021 -0.000048 0.000600 0.012803 12 H -0.000006 0.000166 -0.000072 -0.000040 -0.000054 0.002175 13 H -0.000051 -0.000002 0.000001 0.000013 0.000721 0.003670 14 H 0.000005 0.000055 -0.000001 -0.000014 0.000348 0.003183 15 C 0.005098 -0.003995 0.002140 0.004556 -0.035173 -0.054740 16 H 0.001047 -0.000386 0.000151 0.000674 -0.002734 -0.005981 17 H -0.001207 0.000806 -0.000305 -0.000962 0.011295 0.012584 18 H 0.000318 -0.000191 0.000249 0.000591 -0.007319 -0.009167 19 O -0.003817 -0.000415 0.002014 -0.000032 0.007903 0.001935 20 O 0.005908 -0.000873 0.000017 0.001693 0.018933 -0.213324 21 O 0.004666 -0.004959 0.003261 0.002652 0.006723 -0.143154 22 O -0.000098 -0.001710 0.001245 0.000180 0.004403 -0.063152 23 H 0.000000 0.000171 -0.000069 -0.000025 -0.000748 0.010746 7 8 9 10 11 12 1 C -0.003440 0.001013 -0.000106 0.000822 -0.000546 -0.000006 2 H -0.000350 -0.003700 -0.000140 -0.000302 0.000156 0.000166 3 H 0.000383 0.002869 0.000121 0.000370 -0.000021 -0.000072 4 H -0.000130 0.001436 0.000003 0.000187 -0.000048 -0.000040 5 C -0.001774 0.021153 -0.000234 0.001204 0.000600 -0.000054 6 C 0.026224 -0.219412 -0.027430 -0.044850 0.012803 0.002175 7 H -0.089052 0.008498 0.004714 0.001676 -0.002285 -0.000765 8 C 0.008498 0.055486 0.015695 0.011051 -0.007158 -0.001146 9 H 0.004714 0.015695 0.011641 0.003145 -0.001421 -0.000450 10 H 0.001676 0.011051 0.003145 0.007342 -0.004112 -0.000300 11 C -0.002285 -0.007158 -0.001421 -0.004112 0.046723 -0.003703 12 H -0.000765 -0.001146 -0.000450 -0.000300 -0.003703 0.002798 13 H -0.000399 -0.003858 -0.001020 -0.001762 0.002988 0.000050 14 H 0.000147 -0.001736 -0.001026 0.000200 -0.001205 0.000910 15 C -0.001592 0.019404 0.001978 0.003949 -0.001616 -0.001155 16 H -0.000699 0.001356 0.000286 0.001179 -0.000759 0.000514 17 H -0.000167 -0.005182 -0.000165 -0.001326 0.000863 0.000554 18 H -0.000118 0.002581 0.000096 0.000580 0.000059 -0.000355 19 O 0.001454 -0.005789 -0.000118 -0.003127 0.000758 0.000132 20 O -0.051060 0.040404 0.003806 0.010150 -0.001921 -0.000324 21 O 0.003962 0.012956 -0.000182 0.002904 -0.000848 0.001271 22 O 0.002369 0.023079 0.003438 0.001534 -0.002276 -0.001100 23 H -0.000965 -0.003109 -0.000255 -0.000142 0.000186 0.000078 13 14 15 16 17 18 1 C -0.000051 0.000005 0.005098 0.001047 -0.001207 0.000318 2 H -0.000002 0.000055 -0.003995 -0.000386 0.000806 -0.000191 3 H 0.000001 -0.000001 0.002140 0.000151 -0.000305 0.000249 4 H 0.000013 -0.000014 0.004556 0.000674 -0.000962 0.000591 5 C 0.000721 0.000348 -0.035173 -0.002734 0.011295 -0.007319 6 C 0.003670 0.003183 -0.054740 -0.005981 0.012584 -0.009167 7 H -0.000399 0.000147 -0.001592 -0.000699 -0.000167 -0.000118 8 C -0.003858 -0.001736 0.019404 0.001356 -0.005182 0.002581 9 H -0.001020 -0.001026 0.001978 0.000286 -0.000165 0.000096 10 H -0.001762 0.000200 0.003949 0.001179 -0.001326 0.000580 11 C 0.002988 -0.001205 -0.001616 -0.000759 0.000863 0.000059 12 H 0.000050 0.000910 -0.001155 0.000514 0.000554 -0.000355 13 H 0.001719 -0.000139 -0.000691 -0.000051 0.000140 0.000025 14 H -0.000139 -0.001650 -0.000269 -0.000124 0.000084 -0.000037 15 C -0.000691 -0.000269 0.051670 0.004211 -0.018028 0.011995 16 H -0.000051 -0.000124 0.004211 -0.000711 -0.001678 0.001977 17 H 0.000140 0.000084 -0.018028 -0.001678 0.009985 -0.003419 18 H 0.000025 -0.000037 0.011995 0.001977 -0.003419 0.001768 19 O 0.000076 -0.000012 0.003535 -0.000111 -0.000144 0.002541 20 O -0.000186 -0.000087 0.012036 0.002567 -0.001300 -0.000247 21 O 0.000255 -0.000263 0.007285 0.000579 -0.002621 0.001481 22 O -0.000616 -0.000972 0.003422 0.000247 -0.000470 0.000146 23 H 0.000000 0.000025 -0.000326 -0.000056 0.000006 -0.000006 19 20 21 22 23 1 C -0.003817 0.005908 0.004666 -0.000098 0.000000 2 H -0.000415 -0.000873 -0.004959 -0.001710 0.000171 3 H 0.002014 0.000017 0.003261 0.001245 -0.000069 4 H -0.000032 0.001693 0.002652 0.000180 -0.000025 5 C 0.007903 0.018933 0.006723 0.004403 -0.000748 6 C 0.001935 -0.213324 -0.143154 -0.063152 0.010746 7 H 0.001454 -0.051060 0.003962 0.002369 -0.000965 8 C -0.005789 0.040404 0.012956 0.023079 -0.003109 9 H -0.000118 0.003806 -0.000182 0.003438 -0.000255 10 H -0.003127 0.010150 0.002904 0.001534 -0.000142 11 C 0.000758 -0.001921 -0.000848 -0.002276 0.000186 12 H 0.000132 -0.000324 0.001271 -0.001100 0.000078 13 H 0.000076 -0.000186 0.000255 -0.000616 0.000000 14 H -0.000012 -0.000087 -0.000263 -0.000972 0.000025 15 C 0.003535 0.012036 0.007285 0.003422 -0.000326 16 H -0.000111 0.002567 0.000579 0.000247 -0.000056 17 H -0.000144 -0.001300 -0.002621 -0.000470 0.000006 18 H 0.002541 -0.000247 0.001481 0.000146 -0.000006 19 O 0.013096 -0.020859 -0.000479 -0.000669 0.000072 20 O -0.020859 0.590558 0.022656 0.006446 -0.000863 21 O -0.000479 0.022656 0.186807 -0.010754 0.002141 22 O -0.000669 0.006446 -0.010754 0.038908 -0.006301 23 H 0.000072 -0.000863 0.002141 -0.006301 0.002227 Mulliken charges and spin densities: 1 2 1 C -1.507613 -0.003987 2 H 0.282373 -0.000882 3 H 0.316487 -0.000635 4 H 0.195295 -0.000254 5 C 2.041018 -0.008005 6 C 0.673382 0.577217 7 H 0.377382 -0.103369 8 C -0.279112 -0.034108 9 H 0.280904 0.012377 10 H 0.229121 -0.009629 11 C -1.035024 0.037217 12 H 0.297247 -0.000823 13 H 0.227274 0.000880 14 H 0.281598 -0.002577 15 C -1.250335 0.013694 16 H 0.265017 0.001498 17 H 0.348049 -0.000658 18 H 0.197363 0.003549 19 O -0.645177 -0.002057 20 O -0.553785 0.424128 21 O -0.601228 0.096337 22 O -0.281665 -0.002699 23 H 0.141428 0.002786 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.713459 -0.005758 5 C 2.041018 -0.008005 6 C 0.673382 0.577217 8 C 0.230913 -0.031360 11 C -0.228904 0.034697 15 C -0.439906 0.018083 19 O -0.645177 -0.002057 20 O -0.176403 0.320759 21 O -0.601228 0.096337 22 O -0.140237 0.000088 APT charges: 1 1 C -2.468960 2 H 0.571568 3 H 0.554109 4 H 0.840790 5 C 1.389300 6 C 0.110359 7 H 0.554924 8 C -0.678979 9 H 0.716326 10 H 0.422142 11 C -2.228622 12 H 0.409048 13 H 0.971746 14 H 0.554541 15 C -2.350764 16 H 0.537368 17 H 0.572273 18 H 0.763006 19 O -0.324326 20 O -0.569161 21 O -0.268164 22 O -0.841250 23 H 0.762728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.502494 5 C 1.389300 6 C 0.110359 8 C 0.459489 11 C -0.293288 15 C -0.478117 19 O -0.324326 20 O -0.014237 21 O -0.268164 22 O -0.078522 Electronic spatial extent (au): = 1521.2401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3701 Y= -0.1368 Z= -2.3586 Tot= 3.3466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5891 YY= -54.3055 ZZ= -65.0209 XY= -3.7454 XZ= 6.5369 YZ= 1.5366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2840 YY= 6.9997 ZZ= -3.7157 XY= -3.7454 XZ= 6.5369 YZ= 1.5366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5851 YYY= -32.3885 ZZZ= -2.8317 XYY= 16.4729 XXY= -7.8688 XXZ= -8.0693 XZZ= 8.0183 YZZ= -0.7863 YYZ= -2.5010 XYZ= 2.1642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.8782 YYYY= -488.7991 ZZZZ= -406.1990 XXXY= -35.1968 XXXZ= 6.8330 YYYX= -68.2806 YYYZ= 16.0523 ZZZX= -4.3149 ZZZY= 5.5496 XXYY= -224.4083 XXZZ= -237.8235 YYZZ= -158.5457 XXYZ= 8.7318 YYXZ= -7.7611 ZZXY= -9.9620 N-N= 6.162410363193D+02 E-N=-2.490117803227D+03 KE= 5.336436790946D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.286 -4.852 104.826 -7.320 -4.216 105.972 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00125 -1.40195 -0.50025 -0.46764 2 H(1) 0.00003 0.15063 0.05375 0.05024 3 H(1) -0.00011 -0.48148 -0.17180 -0.16060 4 H(1) 0.00003 0.14035 0.05008 0.04682 5 C(13) -0.01555 -17.47627 -6.23597 -5.82946 6 C(13) 0.05322 59.82773 21.34802 19.95638 7 H(1) -0.01359 -60.76175 -21.68130 -20.26794 8 C(13) 0.00534 6.00850 2.14398 2.00422 9 H(1) 0.00548 24.51602 8.74792 8.17766 10 H(1) -0.00021 -0.94018 -0.33548 -0.31361 11 C(13) 0.01905 21.41184 7.64028 7.14222 12 H(1) -0.00048 -2.15465 -0.76883 -0.71871 13 H(1) 0.00117 5.22005 1.86264 1.74122 14 H(1) -0.00052 -2.33001 -0.83140 -0.77721 15 C(13) 0.00510 5.73080 2.04489 1.91159 16 H(1) -0.00017 -0.75172 -0.26823 -0.25075 17 H(1) 0.00014 0.61035 0.21779 0.20359 18 H(1) 0.00153 6.85750 2.44693 2.28742 19 O(17) 0.04038 -24.47993 -8.73505 -8.16562 20 O(17) 0.04136 -25.07389 -8.94699 -8.36375 21 O(17) 0.02677 -16.22838 -5.79069 -5.41321 22 O(17) 0.02217 -13.44214 -4.79649 -4.48381 23 H(1) 0.00055 2.47888 0.88452 0.82686 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002071 -0.005644 0.003573 2 Atom -0.000664 -0.003611 0.004275 3 Atom 0.000271 -0.002906 0.002635 4 Atom 0.001096 -0.003030 0.001934 5 Atom 0.022241 -0.012500 -0.009741 6 Atom -0.270506 0.095940 0.174566 7 Atom 0.066402 -0.072275 0.005873 8 Atom -0.000877 0.020386 -0.019509 9 Atom 0.006533 -0.007548 0.001015 10 Atom -0.005215 0.006886 -0.001671 11 Atom 0.008911 -0.000265 -0.008646 12 Atom -0.001751 0.003320 -0.001569 13 Atom 0.000423 0.000505 -0.000928 14 Atom 0.004150 -0.001181 -0.002969 15 Atom -0.005407 0.009541 -0.004134 16 Atom -0.002407 0.005676 -0.003269 17 Atom -0.002536 0.000277 0.002259 18 Atom 0.000636 0.000226 -0.000862 19 Atom 0.101743 -0.095093 -0.006650 20 Atom 1.728488 -0.928805 -0.799683 21 Atom 0.019315 0.009207 -0.028523 22 Atom -0.070198 0.026020 0.044177 23 Atom 0.000068 0.003196 -0.003263 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001428 0.004825 0.001193 2 Atom 0.000737 0.003899 0.001519 3 Atom 0.004196 0.003372 0.005244 4 Atom 0.000237 0.003504 -0.000089 5 Atom -0.015414 -0.017154 -0.001438 6 Atom 0.147189 -0.160068 -0.465582 7 Atom 0.041748 -0.121843 -0.050301 8 Atom 0.028569 0.007401 0.006625 9 Atom 0.004154 0.010164 0.002461 10 Atom 0.004553 -0.000187 0.008134 11 Atom 0.026610 -0.020826 -0.016570 12 Atom 0.003078 -0.000430 -0.004767 13 Atom 0.004626 0.001027 0.001549 14 Atom 0.003189 -0.004232 0.000364 15 Atom -0.007771 0.003240 -0.008722 16 Atom -0.002262 0.000509 -0.002150 17 Atom -0.001293 0.000966 -0.005149 18 Atom -0.001978 0.001682 -0.002527 19 Atom 0.069783 0.084555 0.064745 20 Atom 0.105534 -0.618329 -0.041295 21 Atom 0.340070 -0.315913 -0.319156 22 Atom -0.030547 0.043605 -0.055343 23 Atom -0.006420 0.000087 0.001151 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -0.794 -0.283 -0.265 -0.1467 0.9879 -0.0497 1 C(13) Bbb -0.0020 -0.273 -0.098 -0.091 0.7476 0.0778 -0.6595 Bcc 0.0080 1.067 0.381 0.356 0.6477 0.1339 0.7500 Baa -0.0039 -2.077 -0.741 -0.693 -0.0083 0.9838 -0.1790 2 H(1) Bbb -0.0028 -1.496 -0.534 -0.499 0.8802 -0.0777 -0.4682 Bcc 0.0067 3.573 1.275 1.192 0.4745 0.1614 0.8653 Baa -0.0068 -3.604 -1.286 -1.202 -0.3448 0.8668 -0.3602 3 H(1) Bbb -0.0021 -1.120 -0.400 -0.374 0.7837 0.0546 -0.6187 Bcc 0.0089 4.724 1.686 1.576 0.5167 0.4957 0.6981 Baa -0.0031 -1.645 -0.587 -0.549 -0.1686 0.9764 0.1351 4 H(1) Bbb -0.0020 -1.047 -0.373 -0.349 0.7284 0.2158 -0.6503 Bcc 0.0050 2.692 0.960 0.898 0.6641 0.0112 0.7476 Baa -0.0241 -3.228 -1.152 -1.077 0.4438 0.6666 0.5989 5 C(13) Bbb -0.0097 -1.304 -0.465 -0.435 0.0567 -0.6879 0.7236 Bcc 0.0338 4.532 1.617 1.512 0.8943 -0.2873 -0.3431 Baa -0.3320 -44.549 -15.896 -14.860 -0.0045 0.7370 0.6759 6 C(13) Bbb -0.3217 -43.165 -15.402 -14.398 0.9734 -0.1516 0.1718 Bcc 0.6537 87.715 31.299 29.258 -0.2290 -0.6587 0.7167 Baa -0.1025 -54.687 -19.514 -18.242 0.3138 0.6761 0.6666 7 H(1) Bbb -0.0755 -40.301 -14.380 -13.443 -0.5756 0.6938 -0.4328 Bcc 0.1780 94.988 33.894 31.685 0.7551 0.2479 -0.6069 Baa -0.0232 -3.107 -1.109 -1.037 -0.6238 0.2995 0.7219 8 C(13) Bbb -0.0186 -2.497 -0.891 -0.833 0.5365 -0.5076 0.6742 Bcc 0.0418 5.604 2.000 1.869 0.5683 0.8079 0.1560 Baa -0.0087 -4.649 -1.659 -1.551 -0.3222 0.9415 0.0985 9 H(1) Bbb -0.0066 -3.521 -1.256 -1.175 -0.5355 -0.2671 0.8012 Bcc 0.0153 8.170 2.915 2.725 0.7806 0.2054 0.5903 Baa -0.0088 -4.688 -1.673 -1.564 0.6542 -0.4894 0.5767 10 H(1) Bbb -0.0038 -2.047 -0.731 -0.683 0.7260 0.1925 -0.6602 Bcc 0.0126 6.735 2.403 2.247 0.2120 0.8506 0.4812 Baa -0.0231 -3.096 -1.105 -1.033 0.7257 -0.5169 0.4540 11 C(13) Bbb -0.0215 -2.891 -1.032 -0.964 -0.0289 0.6364 0.7708 Bcc 0.0446 5.987 2.136 1.997 0.6874 0.5725 -0.4469 Baa -0.0051 -2.706 -0.965 -0.903 -0.4273 0.5600 0.7098 12 H(1) Bbb -0.0021 -1.114 -0.397 -0.372 0.8498 -0.0193 0.5268 Bcc 0.0072 3.820 1.363 1.274 0.3087 0.8283 -0.4676 Baa -0.0042 -2.244 -0.801 -0.749 -0.6878 0.7155 -0.1226 13 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 -0.2775 -0.1031 0.9552 Bcc 0.0056 2.988 1.066 0.997 0.6708 0.6909 0.2695 Baa -0.0057 -3.025 -1.079 -1.009 0.4690 -0.3972 0.7888 14 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 -0.1127 0.8589 0.4996 Bcc 0.0071 3.765 1.343 1.256 0.8760 0.3232 -0.3581 Baa -0.0089 -1.200 -0.428 -0.400 0.7266 0.5184 0.4509 15 C(13) Bbb -0.0080 -1.075 -0.383 -0.358 -0.5900 0.1344 0.7961 Bcc 0.0169 2.274 0.811 0.759 -0.3521 0.8445 -0.4035 Baa -0.0038 -2.005 -0.716 -0.669 0.0073 0.2238 0.9746 16 H(1) Bbb -0.0030 -1.597 -0.570 -0.533 0.9694 0.2376 -0.0618 Bcc 0.0068 3.603 1.286 1.202 -0.2454 0.9452 -0.2152 Baa -0.0041 -2.180 -0.778 -0.727 0.2783 0.7661 0.5793 17 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 0.9460 -0.1142 -0.3034 Bcc 0.0068 3.615 1.290 1.206 0.1663 -0.6325 0.7565 Baa -0.0029 -1.550 -0.553 -0.517 -0.0293 0.6166 0.7868 18 H(1) Bbb -0.0013 -0.676 -0.241 -0.226 0.8056 0.4806 -0.3466 Bcc 0.0042 2.226 0.794 0.743 -0.5918 0.6236 -0.5108 Baa -0.1323 9.575 3.417 3.194 -0.1354 0.9149 -0.3802 19 O(17) Bbb -0.0470 3.398 1.213 1.133 -0.5635 0.2446 0.7891 Bcc 0.1793 -12.973 -4.629 -4.327 0.8150 0.3211 0.4824 Baa -0.9551 69.114 24.661 23.054 0.1571 0.6002 0.7843 20 O(17) Bbb -0.9210 66.639 23.779 22.229 -0.1667 0.7989 -0.5779 Bcc 1.8761 -135.753 -48.440 -45.282 0.9734 0.0399 -0.2256 Baa -0.3302 23.896 8.527 7.971 -0.2461 0.7833 0.5709 21 O(17) Bbb -0.3208 23.215 8.284 7.744 0.7674 -0.2023 0.6084 Bcc 0.6511 -47.111 -16.810 -15.715 0.5921 0.5878 -0.5513 Baa -0.0864 6.252 2.231 2.085 0.9557 0.1296 -0.2642 22 O(17) Bbb -0.0207 1.495 0.533 0.499 0.0661 0.7804 0.6218 Bcc 0.1071 -7.746 -2.764 -2.584 0.2868 -0.6117 0.7373 Baa -0.0053 -2.820 -1.006 -0.941 0.7166 0.5924 -0.3682 23 H(1) Bbb -0.0030 -1.610 -0.574 -0.537 0.3333 0.1728 0.9268 Bcc 0.0083 4.430 1.581 1.478 -0.6127 0.7869 0.0737 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546990 0.000825629 0.000452918 2 1 -0.001546701 0.000784658 0.003405532 3 1 0.000611170 0.003392499 -0.001029055 4 1 0.003743713 -0.000589346 0.001079426 5 6 -0.002663602 -0.000050197 0.007901075 6 6 0.002891709 -0.000340063 -0.008572398 7 1 -0.010577243 -0.000004308 0.004648508 8 6 -0.000081511 -0.000442853 -0.000007035 9 1 -0.002474825 0.001691212 -0.002698601 10 1 0.001608268 -0.002197424 -0.002352102 11 6 -0.001079090 -0.000623603 0.000551609 12 1 0.001213633 -0.002405724 0.002424679 13 1 -0.002687809 -0.002814338 -0.002186983 14 1 -0.002533355 0.001963320 0.002036131 15 6 0.000525161 -0.001251791 0.000056005 16 1 -0.000747542 -0.002862542 -0.001608974 17 1 -0.001529821 -0.000629204 0.003341848 18 1 0.003598443 -0.001425449 0.001024546 19 8 0.008441084 -0.012976658 -0.001418061 20 8 0.007858394 0.013212184 -0.013283594 21 8 0.010940824 -0.000088233 0.011469356 22 8 -0.016767849 -0.004699826 -0.008163812 23 1 0.000709957 0.011532059 0.002928982 ------------------------------------------------------------------- Cartesian Forces: Max 0.016767849 RMS 0.005204192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018165938 RMS 0.003604295 Search for a saddle point. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08525 0.00073 0.00158 0.00210 0.00313 Eigenvalues --- 0.00453 0.00605 0.01128 0.01481 0.02772 Eigenvalues --- 0.03117 0.03401 0.03768 0.03789 0.04296 Eigenvalues --- 0.04414 0.04432 0.04478 0.04623 0.04647 Eigenvalues --- 0.05798 0.06493 0.07251 0.07497 0.09587 Eigenvalues --- 0.10584 0.11813 0.11903 0.12016 0.12349 Eigenvalues --- 0.13589 0.14153 0.14291 0.14828 0.15109 Eigenvalues --- 0.15832 0.16277 0.16985 0.17874 0.19658 Eigenvalues --- 0.21314 0.22342 0.24288 0.25523 0.25955 Eigenvalues --- 0.26404 0.27489 0.28997 0.30959 0.31449 Eigenvalues --- 0.32801 0.32908 0.33069 0.33236 0.33392 Eigenvalues --- 0.33435 0.33563 0.33595 0.33990 0.34081 Eigenvalues --- 0.34181 0.43689 0.48665 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.74332 -0.58785 -0.14297 0.10047 -0.07969 D35 D36 D34 R5 D43 1 0.07646 0.07190 0.07047 0.06467 -0.05944 RFO step: Lambda0=6.431387795D-04 Lambda=-5.20285594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03516025 RMS(Int)= 0.00155290 Iteration 2 RMS(Cart)= 0.00150185 RMS(Int)= 0.00003987 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00003976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06864 -0.00378 0.00000 -0.01148 -0.01148 2.05716 R2 2.06424 -0.00351 0.00000 -0.00999 -0.00999 2.05426 R3 2.06947 -0.00390 0.00000 -0.01108 -0.01108 2.05839 R4 2.89683 -0.00676 0.00000 -0.01808 -0.01808 2.87875 R5 2.97266 -0.01022 0.00000 -0.02417 -0.02406 2.94860 R6 2.88694 -0.00685 0.00000 -0.01976 -0.01976 2.86718 R7 2.73559 -0.01072 0.00000 -0.03412 -0.03411 2.70148 R8 2.51884 -0.00157 0.00000 -0.06929 -0.06926 2.44958 R9 2.87267 -0.00780 0.00000 -0.01701 -0.01701 2.85566 R10 2.61323 -0.01046 0.00000 -0.01453 -0.01453 2.59870 R11 2.39573 -0.01191 0.00000 0.03528 0.03522 2.43095 R12 2.07058 -0.00401 0.00000 -0.01215 -0.01215 2.05843 R13 2.06987 -0.00354 0.00000 -0.00999 -0.00999 2.05988 R14 2.91287 -0.00680 0.00000 -0.02201 -0.02201 2.89086 R15 2.06753 -0.00355 0.00000 -0.01114 -0.01114 2.05639 R16 2.07160 -0.00445 0.00000 -0.01289 -0.01289 2.05872 R17 2.06702 -0.00378 0.00000 -0.01063 -0.01063 2.05639 R18 2.06532 -0.00327 0.00000 -0.00969 -0.00969 2.05563 R19 2.06898 -0.00366 0.00000 -0.01092 -0.01092 2.05806 R20 2.07031 -0.00396 0.00000 -0.01145 -0.01145 2.05885 R21 2.70813 -0.01412 0.00000 -0.07383 -0.07394 2.63419 R22 2.76594 -0.01817 0.00000 -0.07723 -0.07723 2.68871 R23 1.84284 -0.01191 0.00000 -0.02473 -0.02473 1.81811 A1 1.89916 0.00069 0.00000 0.00136 0.00135 1.90052 A2 1.89638 0.00056 0.00000 0.00195 0.00195 1.89833 A3 1.94093 -0.00058 0.00000 -0.00463 -0.00464 1.93629 A4 1.89199 0.00075 0.00000 0.00417 0.00417 1.89616 A5 1.94089 -0.00084 0.00000 -0.00237 -0.00238 1.93852 A6 1.89337 -0.00053 0.00000 -0.00017 -0.00017 1.89320 A7 1.95843 0.00013 0.00000 -0.00575 -0.00578 1.95265 A8 1.94463 0.00093 0.00000 -0.00171 -0.00174 1.94289 A9 1.93270 -0.00042 0.00000 0.00619 0.00617 1.93887 A10 2.02120 -0.00154 0.00000 -0.00250 -0.00254 2.01866 A11 1.74972 0.00045 0.00000 -0.00284 -0.00276 1.74696 A12 1.84266 0.00041 0.00000 0.00834 0.00829 1.85096 A13 1.53534 -0.00094 0.00000 0.00844 0.00855 1.54389 A14 2.10401 -0.00160 0.00000 -0.01871 -0.01877 2.08524 A15 1.90365 0.00118 0.00000 0.00723 0.00708 1.91073 A16 1.84892 0.00033 0.00000 0.00195 0.00200 1.85091 A17 1.96495 0.00040 0.00000 0.00716 0.00706 1.97201 A18 2.04005 0.00036 0.00000 -0.00163 -0.00165 2.03840 A19 2.34122 -0.00285 0.00000 -0.02331 -0.02325 2.31796 A20 1.88696 0.00076 0.00000 0.00308 0.00311 1.89007 A21 1.86461 0.00063 0.00000 -0.00241 -0.00243 1.86218 A22 2.01229 -0.00306 0.00000 -0.00917 -0.00918 2.00311 A23 1.85798 -0.00028 0.00000 0.00208 0.00207 1.86005 A24 1.89655 0.00135 0.00000 0.00625 0.00626 1.90281 A25 1.93881 0.00077 0.00000 0.00093 0.00089 1.93969 A26 1.95978 -0.00093 0.00000 -0.00291 -0.00292 1.95686 A27 1.90874 -0.00018 0.00000 0.00342 0.00342 1.91216 A28 1.93811 -0.00027 0.00000 -0.00085 -0.00085 1.93726 A29 1.88099 0.00059 0.00000 0.00118 0.00119 1.88218 A30 1.88895 0.00049 0.00000 -0.00116 -0.00116 1.88779 A31 1.88493 0.00038 0.00000 0.00046 0.00045 1.88538 A32 1.94968 -0.00083 0.00000 -0.00384 -0.00385 1.94582 A33 1.92656 -0.00070 0.00000 -0.00462 -0.00463 1.92193 A34 1.90634 -0.00047 0.00000 0.00087 0.00087 1.90722 A35 1.90488 0.00060 0.00000 0.00058 0.00056 1.90545 A36 1.88769 0.00078 0.00000 0.00416 0.00416 1.89185 A37 1.88725 0.00069 0.00000 0.00326 0.00326 1.89051 A38 1.83141 0.00066 0.00000 0.00367 0.00362 1.83502 A39 1.61581 0.00257 0.00000 0.00784 0.00764 1.62346 A40 1.91945 -0.00347 0.00000 0.00323 0.00323 1.92269 A41 1.72383 -0.00059 0.00000 0.02287 0.02287 1.74670 D1 -1.19261 0.00052 0.00000 -0.00264 -0.00262 -1.19523 D2 1.10603 -0.00068 0.00000 -0.01278 -0.01278 1.09326 D3 -3.13181 0.00014 0.00000 0.00045 0.00042 -3.13138 D4 0.92689 0.00042 0.00000 -0.00574 -0.00572 0.92117 D5 -3.05765 -0.00078 0.00000 -0.01589 -0.01587 -3.07352 D6 -1.01230 0.00005 0.00000 -0.00265 -0.00267 -1.01498 D7 3.00603 0.00051 0.00000 -0.00214 -0.00213 3.00390 D8 -0.97852 -0.00070 0.00000 -0.01229 -0.01228 -0.99080 D9 1.06683 0.00013 0.00000 0.00095 0.00092 1.06775 D10 -1.46461 -0.00026 0.00000 0.00152 0.00149 -1.46312 D11 2.94511 0.00015 0.00000 -0.00314 -0.00313 2.94198 D12 0.51151 -0.00005 0.00000 0.01297 0.01300 0.52451 D13 2.55902 -0.00031 0.00000 0.01185 0.01182 2.57084 D14 0.68556 0.00011 0.00000 0.00719 0.00720 0.69276 D15 -1.74804 -0.00009 0.00000 0.02330 0.02333 -1.72471 D16 0.58697 -0.00044 0.00000 0.00471 0.00471 0.59168 D17 -1.28649 -0.00003 0.00000 0.00005 0.00009 -1.28640 D18 2.56310 -0.00023 0.00000 0.01616 0.01622 2.57932 D19 3.07113 0.00034 0.00000 0.00425 0.00425 3.07538 D20 -1.08920 0.00005 0.00000 -0.00084 -0.00083 -1.09003 D21 0.98359 0.00019 0.00000 0.00092 0.00092 0.98450 D22 -0.94584 0.00001 0.00000 -0.00795 -0.00797 -0.95381 D23 1.17702 -0.00028 0.00000 -0.01304 -0.01305 1.16396 D24 -3.03338 -0.00014 0.00000 -0.01128 -0.01131 -3.04469 D25 0.97190 0.00008 0.00000 -0.00743 -0.00741 0.96449 D26 3.09476 -0.00021 0.00000 -0.01252 -0.01249 3.08226 D27 -1.11564 -0.00007 0.00000 -0.01076 -0.01075 -1.12639 D28 1.26601 -0.00041 0.00000 -0.01390 -0.01392 1.25208 D29 -0.80455 -0.00062 0.00000 -0.00835 -0.00836 -0.81291 D30 -2.91015 0.00073 0.00000 -0.00750 -0.00747 -2.91762 D31 -0.28312 0.00056 0.00000 -0.00062 -0.00061 -0.28373 D32 1.83314 -0.00137 0.00000 -0.01734 -0.01734 1.81581 D33 -2.20014 -0.00037 0.00000 -0.01291 -0.01292 -2.21306 D34 2.63687 -0.00044 0.00000 0.00947 0.00947 2.64634 D35 0.64323 -0.00079 0.00000 0.00679 0.00680 0.65003 D36 -1.52042 -0.00019 0.00000 0.01371 0.01370 -1.50672 D37 0.94002 0.00107 0.00000 0.00476 0.00471 0.94473 D38 -1.05362 0.00072 0.00000 0.00207 0.00204 -1.05158 D39 3.06592 0.00132 0.00000 0.00899 0.00894 3.07486 D40 -1.26498 0.00000 0.00000 -0.00526 -0.00522 -1.27020 D41 3.02456 -0.00035 0.00000 -0.00795 -0.00789 3.01667 D42 0.86092 0.00025 0.00000 -0.00102 -0.00099 0.85993 D43 -3.09491 -0.00022 0.00000 -0.02077 -0.02088 -3.11579 D44 -1.42076 -0.00061 0.00000 -0.00498 -0.00492 -1.42568 D45 0.72555 0.00050 0.00000 0.00265 0.00270 0.72825 D46 -0.18134 -0.00058 0.00000 -0.00334 -0.00337 -0.18471 D47 1.07175 -0.00035 0.00000 -0.00809 -0.00808 1.06367 D48 -3.12430 -0.00032 0.00000 -0.00616 -0.00616 -3.13046 D49 -1.04583 -0.00013 0.00000 -0.00395 -0.00395 -1.04978 D50 -3.09071 -0.00043 0.00000 -0.00560 -0.00561 -3.09631 D51 -1.00357 -0.00040 0.00000 -0.00368 -0.00369 -1.00726 D52 1.07490 -0.00022 0.00000 -0.00146 -0.00147 1.07342 D53 -1.05239 0.00048 0.00000 0.00122 0.00123 -1.05116 D54 1.03475 0.00051 0.00000 0.00315 0.00315 1.03790 D55 3.11321 0.00070 0.00000 0.00536 0.00536 3.11858 D56 0.59746 0.00084 0.00000 0.00780 0.00775 0.60522 D57 2.33942 -0.00075 0.00000 -0.14526 -0.14526 2.19416 Item Value Threshold Converged? Maximum Force 0.018166 0.000450 NO RMS Force 0.003604 0.000300 NO Maximum Displacement 0.169159 0.001800 NO RMS Displacement 0.035226 0.001200 NO Predicted change in Energy=-2.389794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697712 -0.820863 -1.229286 2 1 0 -1.149234 -0.905144 -2.165837 3 1 0 -1.725438 -1.795534 -0.748702 4 1 0 -2.718905 -0.511254 -1.447876 5 6 0 -1.062006 0.221213 -0.317907 6 6 0 0.333969 -0.238589 0.205999 7 1 0 -0.273441 -0.895996 1.143638 8 6 0 1.229928 0.756467 0.906497 9 1 0 1.860898 0.213159 1.608786 10 1 0 0.580320 1.396825 1.503277 11 6 0 2.117888 1.585096 -0.023623 12 1 0 1.534925 2.185358 -0.719330 13 1 0 2.733128 2.262570 0.567440 14 1 0 2.781632 0.945030 -0.601490 15 6 0 -1.106387 1.602443 -0.944226 16 1 0 -0.713546 2.359109 -0.268631 17 1 0 -0.529656 1.613583 -1.867993 18 1 0 -2.138815 1.856509 -1.182029 19 8 0 -1.771952 0.324870 0.918573 20 8 0 -1.471172 -0.847293 1.610434 21 8 0 0.926763 -1.057267 -0.726447 22 8 0 2.187036 -1.512893 -0.248448 23 1 0 2.068490 -2.463208 -0.340587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088604 0.000000 3 H 1.087066 1.770050 0.000000 4 H 1.089254 1.770447 1.767822 0.000000 5 C 1.523370 2.165902 2.166332 2.135100 0.000000 6 C 2.554763 2.875724 2.752579 3.482770 1.560333 7 H 2.768566 3.423408 2.549199 3.583889 2.001525 8 C 3.952292 4.226180 4.241059 4.769011 2.653040 9 H 4.667714 4.955731 4.738608 5.553607 3.500796 10 H 4.192192 4.663991 4.536418 4.820265 2.719561 11 C 4.669161 4.632975 5.169676 5.460562 3.472535 12 H 4.443800 4.341462 5.145710 5.088965 3.280710 13 H 5.689299 5.707709 6.170838 6.440517 4.399320 14 H 4.855618 4.617579 5.276935 5.752655 3.921464 15 C 2.510645 2.789652 3.459436 2.705844 1.517248 16 H 3.464630 3.800600 4.302958 3.694735 2.166668 17 H 2.774676 2.610857 3.782167 3.079650 2.150548 18 H 2.713877 3.094168 3.700820 2.452241 2.140191 19 O 2.435470 3.378505 2.697792 2.682518 1.429564 20 O 2.848865 3.790411 2.555256 3.320093 2.242236 21 O 2.682648 2.530760 2.753126 3.756259 2.399295 22 O 4.065983 3.895695 3.954440 5.148802 3.683507 23 H 4.203732 4.014082 3.873789 5.287283 4.123910 6 7 8 9 10 6 C 0.000000 7 H 1.296263 0.000000 8 C 1.511151 2.246550 0.000000 9 H 2.122122 2.449896 1.089273 0.000000 10 H 2.101951 2.472908 1.090044 1.747019 0.000000 11 C 2.561429 3.638237 1.529779 2.147793 2.175083 12 H 2.859029 4.029340 2.185880 3.068542 2.544217 13 H 3.484594 4.398636 2.154743 2.458713 2.501977 14 H 2.836202 3.970934 2.171950 2.503738 3.078951 15 C 2.605195 3.360829 3.098261 4.153644 2.979519 16 H 2.840879 3.575458 2.779654 3.841556 2.395775 17 H 2.911672 3.928556 3.395377 4.445664 3.555910 18 H 3.525722 4.057663 4.113449 5.146547 3.849139 19 O 2.293502 1.945946 3.032772 3.699523 2.650311 20 O 2.366748 1.286402 3.219241 3.496749 3.042395 21 O 1.375170 2.227940 2.459278 2.817784 3.333806 22 O 2.294391 2.893512 2.720284 2.556353 3.757198 23 H 2.873369 3.184920 3.553127 3.317543 4.529276 11 12 13 14 15 11 C 0.000000 12 H 1.088195 0.000000 13 H 1.089425 1.759951 0.000000 14 H 1.088196 1.762549 1.762005 0.000000 15 C 3.353171 2.714203 4.178849 3.958074 0.000000 16 H 2.945528 2.299769 3.547942 3.785060 1.087794 17 H 3.226763 2.430812 4.122897 3.607717 1.089077 18 H 4.419851 3.717337 5.192432 5.037720 1.089499 19 O 4.196041 4.132745 4.916678 4.840487 2.354823 20 O 4.633358 4.864298 5.332469 5.117750 3.558169 21 O 2.982419 3.299171 3.994799 2.732278 3.354875 22 O 3.106906 3.784711 3.901027 2.553344 4.586509 23 H 4.060994 4.694391 4.857904 3.491808 5.193626 16 17 18 19 20 16 H 0.000000 17 H 1.774143 0.000000 18 H 1.765870 1.766055 0.000000 19 O 2.582209 3.311953 2.625459 0.000000 20 O 3.792874 4.363693 3.943874 1.393953 0.000000 21 O 3.817307 3.249265 4.253870 3.449559 3.354876 22 O 4.837993 4.447269 5.562143 4.518064 4.157037 23 H 5.567732 5.069868 6.088465 4.909976 4.352801 21 22 23 21 O 0.000000 22 O 1.422803 0.000000 23 H 1.851783 0.962103 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691131 -0.832763 -1.228351 2 1 0 -1.135110 -0.927827 -2.159406 3 1 0 -1.724534 -1.802268 -0.737784 4 1 0 -2.709941 -0.523760 -1.458606 5 6 0 -1.061111 0.217789 -0.322773 6 6 0 0.329689 -0.238809 0.217443 7 1 0 -0.286580 -0.885281 1.156903 8 6 0 1.221605 0.762066 0.914802 9 1 0 1.845811 0.225130 1.627951 10 1 0 0.568237 1.409766 1.499431 11 6 0 2.118654 1.579358 -0.016627 12 1 0 1.542500 2.173234 -0.723398 13 1 0 2.730202 2.261988 0.572332 14 1 0 2.786003 0.932125 -0.582230 15 6 0 -1.097896 1.592417 -0.963936 16 1 0 -0.709295 2.355498 -0.293121 17 1 0 -0.513560 1.592855 -1.882978 18 1 0 -2.127881 1.845696 -1.212910 19 8 0 -1.781030 0.335660 0.906648 20 8 0 -1.488026 -0.829651 1.613262 21 8 0 0.928693 -1.068260 -0.701414 22 8 0 2.184183 -1.520940 -0.208265 23 1 0 2.064722 -2.471973 -0.291374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630990 1.0544893 0.9433283 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.3293105844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.3130792681 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003296 0.002967 0.000693 Ang= 0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7602 S= 0.5051 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130186368 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092170 -0.000099222 0.000027697 2 1 -0.000010611 0.000044288 0.000015643 3 1 0.000074119 -0.000012931 -0.000042988 4 1 -0.000034084 -0.000010766 0.000011232 5 6 0.000263433 0.000197861 -0.000673017 6 6 -0.000189261 -0.000216553 0.000314834 7 1 0.000189128 -0.000139110 -0.000223721 8 6 0.000108634 0.000123663 -0.000104102 9 1 0.000015840 -0.000034944 -0.000025294 10 1 0.000015606 0.000004061 0.000022022 11 6 0.000102681 0.000156626 0.000008060 12 1 0.000186491 -0.000055166 0.000015077 13 1 0.000033789 0.000036388 -0.000008331 14 1 0.000009644 -0.000000432 0.000015847 15 6 -0.000015123 0.000039527 -0.000170958 16 1 -0.000247108 0.000008135 0.000000758 17 1 0.000013508 -0.000005381 0.000051835 18 1 -0.000016720 -0.000005736 -0.000054801 19 8 -0.000207866 0.000644368 0.000232315 20 8 -0.000703654 -0.000789213 0.001007666 21 8 -0.001403310 0.001185224 -0.001066764 22 8 0.001894709 -0.000556000 0.000237761 23 1 0.000012325 -0.000514685 0.000409230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894709 RMS 0.000428004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002250656 RMS 0.000293137 Search for a saddle point. Step number 2 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08677 -0.00193 0.00155 0.00204 0.00313 Eigenvalues --- 0.00451 0.00614 0.01132 0.01480 0.02771 Eigenvalues --- 0.03121 0.03399 0.03773 0.03790 0.04298 Eigenvalues --- 0.04416 0.04432 0.04478 0.04623 0.04647 Eigenvalues --- 0.05806 0.06508 0.07250 0.07498 0.09596 Eigenvalues --- 0.10583 0.11822 0.11905 0.12016 0.12349 Eigenvalues --- 0.13589 0.14156 0.14291 0.14827 0.15118 Eigenvalues --- 0.15832 0.16312 0.17286 0.17872 0.19677 Eigenvalues --- 0.21350 0.22356 0.24378 0.25521 0.25976 Eigenvalues --- 0.26810 0.27529 0.29146 0.31121 0.31597 Eigenvalues --- 0.32810 0.32924 0.33070 0.33239 0.33393 Eigenvalues --- 0.33452 0.33570 0.33639 0.33990 0.34074 Eigenvalues --- 0.34177 0.43975 0.48727 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.74271 0.58481 0.14435 -0.10212 0.07775 D35 D36 D34 R5 A39 1 -0.07689 -0.07197 -0.07085 -0.06772 0.06461 RFO step: Lambda0=5.046486318D-07 Lambda=-2.22613724D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02900563 RMS(Int)= 0.04845450 Iteration 2 RMS(Cart)= 0.02940380 RMS(Int)= 0.03044925 Iteration 3 RMS(Cart)= 0.02996921 RMS(Int)= 0.01251123 Iteration 4 RMS(Cart)= 0.02049994 RMS(Int)= 0.00140958 Iteration 5 RMS(Cart)= 0.00133753 RMS(Int)= 0.00002025 Iteration 6 RMS(Cart)= 0.00000332 RMS(Int)= 0.00002016 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 -0.00002 0.00000 -0.00055 -0.00055 2.05661 R2 2.05426 -0.00001 0.00000 -0.00041 -0.00041 2.05385 R3 2.05839 0.00003 0.00000 -0.00017 -0.00017 2.05822 R4 2.87875 0.00007 0.00000 0.00012 0.00012 2.87888 R5 2.94860 0.00048 0.00000 0.00211 0.00212 2.95072 R6 2.86718 0.00011 0.00000 -0.00043 -0.00043 2.86675 R7 2.70148 0.00078 0.00000 0.00580 0.00579 2.70727 R8 2.44958 0.00054 0.00000 0.02773 0.02772 2.47730 R9 2.85566 0.00040 0.00000 0.00014 0.00014 2.85580 R10 2.59870 0.00043 0.00000 0.00947 0.00947 2.60817 R11 2.43095 0.00070 0.00000 -0.01765 -0.01765 2.41330 R12 2.05843 0.00001 0.00000 -0.00048 -0.00048 2.05795 R13 2.05988 0.00001 0.00000 -0.00019 -0.00019 2.05970 R14 2.89086 0.00025 0.00000 0.00050 0.00050 2.89136 R15 2.05639 -0.00014 0.00000 -0.00074 -0.00074 2.05565 R16 2.05872 0.00004 0.00000 -0.00015 -0.00015 2.05857 R17 2.05639 0.00000 0.00000 -0.00013 -0.00013 2.05626 R18 2.05563 -0.00008 0.00000 -0.00035 -0.00035 2.05529 R19 2.05806 -0.00004 0.00000 -0.00068 -0.00068 2.05738 R20 2.05885 0.00003 0.00000 -0.00014 -0.00014 2.05872 R21 2.63419 0.00074 0.00000 0.00877 0.00880 2.64299 R22 2.68871 0.00225 0.00000 0.00923 0.00923 2.69794 R23 1.81811 0.00047 0.00000 0.00432 0.00432 1.82243 A1 1.90052 0.00000 0.00000 -0.00165 -0.00165 1.89886 A2 1.89833 0.00001 0.00000 0.00172 0.00172 1.90005 A3 1.93629 -0.00006 0.00000 -0.00338 -0.00337 1.93291 A4 1.89616 0.00001 0.00000 0.00005 0.00005 1.89621 A5 1.93852 0.00002 0.00000 0.00324 0.00324 1.94175 A6 1.89320 0.00002 0.00000 0.00009 0.00008 1.89329 A7 1.95265 -0.00016 0.00000 -0.00298 -0.00296 1.94970 A8 1.94289 -0.00014 0.00000 -0.00141 -0.00141 1.94148 A9 1.93887 0.00007 0.00000 0.00150 0.00147 1.94034 A10 2.01866 0.00033 0.00000 0.00187 0.00185 2.02050 A11 1.74696 -0.00003 0.00000 -0.00117 -0.00117 1.74579 A12 1.85096 -0.00004 0.00000 0.00273 0.00276 1.85372 A13 1.54389 -0.00011 0.00000 -0.01111 -0.01110 1.53279 A14 2.08524 0.00037 0.00000 0.00270 0.00272 2.08796 A15 1.91073 -0.00010 0.00000 -0.00282 -0.00281 1.90792 A16 1.85091 0.00001 0.00000 0.00120 0.00116 1.85207 A17 1.97201 0.00010 0.00000 0.00997 0.00998 1.98199 A18 2.03840 -0.00023 0.00000 -0.00066 -0.00068 2.03772 A19 2.31796 0.00038 0.00000 0.00805 0.00797 2.32594 A20 1.89007 -0.00015 0.00000 -0.00135 -0.00136 1.88871 A21 1.86218 -0.00014 0.00000 0.00132 0.00132 1.86350 A22 2.00311 0.00046 0.00000 0.00149 0.00148 2.00460 A23 1.86005 0.00007 0.00000 0.00203 0.00203 1.86208 A24 1.90281 -0.00022 0.00000 -0.00430 -0.00430 1.89850 A25 1.93969 -0.00005 0.00000 0.00096 0.00095 1.94064 A26 1.95686 0.00019 0.00000 0.00230 0.00230 1.95916 A27 1.91216 0.00002 0.00000 -0.00060 -0.00060 1.91156 A28 1.93726 -0.00006 0.00000 0.00133 0.00133 1.93859 A29 1.88218 -0.00008 0.00000 0.00017 0.00017 1.88235 A30 1.88779 -0.00007 0.00000 -0.00244 -0.00244 1.88535 A31 1.88538 -0.00002 0.00000 -0.00091 -0.00091 1.88447 A32 1.94582 0.00008 0.00000 -0.00017 -0.00017 1.94565 A33 1.92193 -0.00002 0.00000 -0.00164 -0.00164 1.92029 A34 1.90722 -0.00002 0.00000 0.00104 0.00104 1.90826 A35 1.90545 0.00003 0.00000 0.00177 0.00177 1.90722 A36 1.89185 -0.00008 0.00000 -0.00114 -0.00114 1.89072 A37 1.89051 0.00000 0.00000 0.00015 0.00015 1.89066 A38 1.83502 0.00020 0.00000 -0.00026 -0.00035 1.83467 A39 1.62346 -0.00040 0.00000 -0.00363 -0.00366 1.61979 A40 1.92269 0.00034 0.00000 0.01820 0.01820 1.94089 A41 1.74670 0.00043 0.00000 0.02323 0.02323 1.76993 D1 -1.19523 -0.00011 0.00000 -0.02299 -0.02299 -1.21822 D2 1.09326 0.00007 0.00000 -0.02422 -0.02423 1.06903 D3 -3.13138 -0.00003 0.00000 -0.02075 -0.02073 3.13107 D4 0.92117 -0.00014 0.00000 -0.02519 -0.02520 0.89598 D5 -3.07352 0.00004 0.00000 -0.02642 -0.02643 -3.09996 D6 -1.01498 -0.00006 0.00000 -0.02295 -0.02294 -1.03792 D7 3.00390 -0.00011 0.00000 -0.02314 -0.02314 2.98076 D8 -0.99080 0.00008 0.00000 -0.02437 -0.02437 -1.01517 D9 1.06775 -0.00002 0.00000 -0.02089 -0.02088 1.04687 D10 -1.46312 -0.00004 0.00000 0.01088 0.01082 -1.45230 D11 2.94198 -0.00005 0.00000 0.01558 0.01557 2.95755 D12 0.52451 0.00001 0.00000 0.01701 0.01701 0.54153 D13 2.57084 0.00002 0.00000 0.01401 0.01395 2.58479 D14 0.69276 0.00001 0.00000 0.01870 0.01870 0.71146 D15 -1.72471 0.00008 0.00000 0.02014 0.02015 -1.70457 D16 0.59168 -0.00005 0.00000 0.01074 0.01066 0.60234 D17 -1.28640 -0.00006 0.00000 0.01544 0.01541 -1.27099 D18 2.57932 0.00001 0.00000 0.01687 0.01685 2.59617 D19 3.07538 -0.00010 0.00000 -0.03895 -0.03896 3.03642 D20 -1.09003 -0.00002 0.00000 -0.03795 -0.03795 -1.12799 D21 0.98450 -0.00004 0.00000 -0.03811 -0.03812 0.94639 D22 -0.95381 -0.00017 0.00000 -0.04284 -0.04284 -0.99665 D23 1.16396 -0.00009 0.00000 -0.04184 -0.04184 1.12213 D24 -3.04469 -0.00011 0.00000 -0.04200 -0.04200 -3.08669 D25 0.96449 -0.00007 0.00000 -0.04168 -0.04167 0.92282 D26 3.08226 0.00001 0.00000 -0.04068 -0.04067 3.04160 D27 -1.12639 -0.00001 0.00000 -0.04084 -0.04083 -1.16721 D28 1.25208 -0.00019 0.00000 -0.01306 -0.01309 1.23899 D29 -0.81291 -0.00002 0.00000 -0.00963 -0.00967 -0.82258 D30 -2.91762 -0.00035 0.00000 -0.01221 -0.01224 -2.92986 D31 -0.28373 -0.00017 0.00000 -0.01980 -0.01987 -0.30360 D32 1.81581 0.00019 0.00000 -0.02032 -0.02036 1.79545 D33 -2.21306 -0.00003 0.00000 -0.01309 -0.01308 -2.22614 D34 2.64634 -0.00005 0.00000 -0.01773 -0.01774 2.62860 D35 0.65003 0.00000 0.00000 -0.02009 -0.02009 0.62993 D36 -1.50672 -0.00013 0.00000 -0.02331 -0.02331 -1.53003 D37 0.94473 -0.00007 0.00000 -0.00605 -0.00605 0.93868 D38 -1.05158 -0.00001 0.00000 -0.00841 -0.00840 -1.05999 D39 3.07486 -0.00015 0.00000 -0.01163 -0.01162 3.06323 D40 -1.27020 -0.00005 0.00000 -0.01997 -0.01997 -1.29017 D41 3.01667 0.00001 0.00000 -0.02233 -0.02233 2.99434 D42 0.85993 -0.00013 0.00000 -0.02555 -0.02555 0.83438 D43 -3.11579 0.00017 0.00000 0.01196 0.01198 -3.10381 D44 -1.42568 0.00005 0.00000 0.00181 0.00179 -1.42389 D45 0.72825 -0.00004 0.00000 0.01177 0.01177 0.74001 D46 -0.18471 0.00020 0.00000 0.01571 0.01572 -0.16900 D47 1.06367 0.00003 0.00000 -0.01094 -0.01094 1.05274 D48 -3.13046 0.00007 0.00000 -0.00965 -0.00965 -3.14010 D49 -1.04978 0.00002 0.00000 -0.01033 -0.01033 -1.06011 D50 -3.09631 -0.00001 0.00000 -0.01492 -0.01492 -3.11123 D51 -1.00726 0.00003 0.00000 -0.01363 -0.01363 -1.02088 D52 1.07342 -0.00002 0.00000 -0.01432 -0.01431 1.05911 D53 -1.05116 -0.00008 0.00000 -0.01451 -0.01451 -1.06567 D54 1.03790 -0.00005 0.00000 -0.01322 -0.01322 1.02467 D55 3.11858 -0.00009 0.00000 -0.01391 -0.01391 3.10467 D56 0.60522 -0.00016 0.00000 -0.00184 -0.00185 0.60337 D57 2.19416 -0.00072 0.00000 -0.72956 -0.72956 1.46460 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.860349 0.001800 NO RMS Displacement 0.097331 0.001200 NO Predicted change in Energy=-1.170061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708741 -0.811247 -1.245555 2 1 0 -1.189799 -0.855319 -2.201158 3 1 0 -1.699840 -1.800838 -0.796249 4 1 0 -2.742898 -0.517159 -1.419640 5 6 0 -1.062119 0.218043 -0.327242 6 6 0 0.347180 -0.246263 0.159002 7 1 0 -0.258420 -0.939075 1.092702 8 6 0 1.248294 0.730151 0.879005 9 1 0 1.881179 0.167830 1.563996 10 1 0 0.603713 1.358945 1.493099 11 6 0 2.139392 1.575733 -0.033118 12 1 0 1.561062 2.186153 -0.723214 13 1 0 2.750229 2.244110 0.572545 14 1 0 2.808074 0.947719 -0.618338 15 6 0 -1.126819 1.609049 -0.929128 16 1 0 -0.762346 2.361351 -0.233357 17 1 0 -0.535696 1.647879 -1.842567 18 1 0 -2.160258 1.846003 -1.179543 19 8 0 -1.746976 0.293520 0.928820 20 8 0 -1.435546 -0.900891 1.586466 21 8 0 0.931947 -1.028193 -0.816466 22 8 0 2.204694 -1.516742 -0.392517 23 1 0 1.950406 -2.296565 0.114690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088311 0.000000 3 H 1.086851 1.768592 0.000000 4 H 1.089162 1.771225 1.767602 0.000000 5 C 1.523436 2.163324 2.168534 2.135152 0.000000 6 C 2.553194 2.881599 2.742171 3.480528 1.561453 7 H 2.754490 3.424033 2.527541 3.558442 2.000274 8 C 3.953949 4.236203 4.231297 4.771704 2.656180 9 H 4.662584 4.965292 4.719122 5.545573 3.498901 10 H 4.190155 4.665532 4.531192 4.817013 2.718510 11 C 4.687836 4.657675 5.169460 5.489936 3.489915 12 H 4.466415 4.359141 5.151206 5.130008 3.303230 13 H 5.702903 5.729198 6.167521 6.462805 4.410052 14 H 4.887635 4.662538 5.282756 5.796657 3.949120 15 C 2.509301 2.774011 3.460252 2.715340 1.517020 16 H 3.462021 3.794987 4.303437 3.689942 2.166206 17 H 2.789222 2.611980 3.787303 3.120576 2.148898 18 H 2.696146 3.046741 3.695721 2.445742 2.140696 19 O 2.439237 3.380390 2.713747 2.676625 1.432627 20 O 2.846579 3.795862 2.560681 3.300469 2.248053 21 O 2.684105 2.539501 2.742936 3.758917 2.401821 22 O 4.066985 3.902723 3.935619 5.151001 3.699433 23 H 4.176816 4.159475 3.794714 5.248576 3.948907 6 7 8 9 10 6 C 0.000000 7 H 1.310930 0.000000 8 C 1.511222 2.258798 0.000000 9 H 2.120998 2.454637 1.089019 0.000000 10 H 2.102930 2.486863 1.089944 1.748057 0.000000 11 C 2.562929 3.652566 1.530044 2.144677 2.175924 12 H 2.858053 4.046619 2.187436 3.067154 2.552026 13 H 3.485343 4.410805 2.154484 2.459504 2.497692 14 H 2.843562 3.986356 2.173082 2.495984 3.080013 15 C 2.607467 3.366728 3.111747 4.164233 2.987387 16 H 2.860882 3.592379 2.817949 3.876885 2.419005 17 H 2.893704 3.922375 3.381095 4.431310 3.536723 18 H 3.529380 4.066540 4.135332 5.164928 3.875535 19 O 2.295534 1.939575 3.027337 3.685480 2.641833 20 O 2.375774 1.277062 3.219285 3.484729 3.045349 21 O 1.380183 2.251630 2.463020 2.828093 3.337702 22 O 2.317034 2.933685 2.753180 2.601997 3.793187 23 H 2.603082 2.770956 3.199711 2.859812 4.132354 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 H 1.089347 1.759679 0.000000 14 H 1.088126 1.760612 1.761300 0.000000 15 C 3.387047 2.756839 4.205928 4.002166 0.000000 16 H 3.012868 2.380941 3.605746 3.859334 1.087611 17 H 3.230389 2.437024 4.121355 3.629016 1.088717 18 H 4.458063 3.764593 5.228879 5.079979 1.089426 19 O 4.203957 4.153841 4.914935 4.854910 2.359487 20 O 4.640787 4.883045 5.332896 5.127068 3.566977 21 O 2.975229 3.276661 3.992927 2.731910 3.347575 22 O 3.113975 3.772938 3.920837 2.547279 4.599729 23 H 3.879724 4.576946 4.633258 3.434866 5.080620 16 17 18 19 20 16 H 0.000000 17 H 1.774816 0.000000 18 H 1.764939 1.765802 0.000000 19 O 2.568283 3.313921 2.650697 0.000000 20 O 3.795679 4.366261 3.965027 1.398609 0.000000 21 O 3.834013 3.219973 4.237282 3.459708 3.375694 22 O 4.885516 4.430261 5.565992 4.542981 4.188913 23 H 5.401513 5.056699 5.977748 4.587155 3.946986 21 22 23 21 O 0.000000 22 O 1.427689 0.000000 23 H 1.874321 0.964389 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704137 -0.809263 -1.231392 2 1 0 -1.167102 -0.876046 -2.175613 3 1 0 -1.715002 -1.790668 -0.764518 4 1 0 -2.731364 -0.507269 -1.431084 5 6 0 -1.064256 0.229349 -0.318870 6 6 0 0.330019 -0.241248 0.203309 7 1 0 -0.301388 -0.910651 1.136990 8 6 0 1.227624 0.738209 0.923562 9 1 0 1.840705 0.181516 1.630801 10 1 0 0.578147 1.384804 1.513540 11 6 0 2.145728 1.557673 0.014388 12 1 0 1.587821 2.161777 -0.697729 13 1 0 2.751955 2.230222 0.620064 14 1 0 2.818741 0.912117 -0.546263 15 6 0 -1.101742 1.609941 -0.946494 16 1 0 -0.742650 2.370657 -0.257102 17 1 0 -0.492451 1.626024 -1.848608 18 1 0 -2.127390 1.853436 -1.221461 19 8 0 -1.772702 0.334704 0.921865 20 8 0 -1.487462 -0.850983 1.606623 21 8 0 0.925076 -1.046791 -0.746382 22 8 0 2.183786 -1.541278 -0.288747 23 1 0 1.910989 -2.309098 0.227083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6624310 1.0476486 0.9420877 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.5919744858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.5755690799 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.44D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006446 -0.000984 0.002964 Ang= -0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.129652971 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034726 0.000023684 0.000174690 2 1 -0.000006841 -0.000094094 -0.000134839 3 1 0.000012912 -0.000019899 -0.000023025 4 1 -0.000020853 0.000091052 -0.000014992 5 6 -0.000650493 -0.001077826 0.001312337 6 6 0.001841814 0.000727482 -0.003703308 7 1 -0.001302356 -0.000334508 0.000730076 8 6 0.000182446 -0.000169362 -0.000197614 9 1 0.000257538 0.000367465 0.000647027 10 1 0.000080111 -0.000114410 0.000175486 11 6 0.000017089 -0.000060130 -0.000242988 12 1 -0.000555763 0.000211583 0.000048671 13 1 -0.000107427 0.000119262 0.000099638 14 1 -0.000203242 -0.000231594 0.000248069 15 6 0.000259940 0.000000585 0.000392534 16 1 0.000479322 0.000132387 0.000093597 17 1 0.000067905 0.000061941 -0.000114487 18 1 -0.000000929 -0.000050185 -0.000004136 19 8 0.000347145 -0.001121377 -0.000136824 20 8 0.001389891 0.001513881 -0.001633429 21 8 0.001099812 -0.001077339 0.002537259 22 8 -0.003597453 0.002477323 0.000650485 23 1 0.000374705 -0.001375920 -0.000904227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703308 RMS 0.000968244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003324342 RMS 0.000606158 Search for a saddle point. Step number 3 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08662 0.00155 0.00199 0.00312 0.00430 Eigenvalues --- 0.00460 0.00616 0.01147 0.01480 0.02775 Eigenvalues --- 0.03121 0.03400 0.03778 0.03792 0.04299 Eigenvalues --- 0.04416 0.04432 0.04478 0.04623 0.04647 Eigenvalues --- 0.05807 0.06508 0.07251 0.07498 0.09596 Eigenvalues --- 0.10591 0.11822 0.11906 0.12016 0.12349 Eigenvalues --- 0.13590 0.14160 0.14291 0.14827 0.15119 Eigenvalues --- 0.15833 0.16326 0.17383 0.17875 0.19693 Eigenvalues --- 0.21349 0.22356 0.24383 0.25530 0.25997 Eigenvalues --- 0.26852 0.27539 0.29159 0.31123 0.31623 Eigenvalues --- 0.32810 0.32924 0.33070 0.33239 0.33393 Eigenvalues --- 0.33458 0.33570 0.33641 0.33990 0.34079 Eigenvalues --- 0.34178 0.44084 0.48729 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.74349 -0.58549 -0.14466 0.10119 -0.07827 D35 D36 D34 R5 A39 1 0.07695 0.07229 0.07080 0.06638 -0.06339 RFO step: Lambda0=1.816293928D-05 Lambda=-1.34426410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02853420 RMS(Int)= 0.02264168 Iteration 2 RMS(Cart)= 0.02986891 RMS(Int)= 0.00527310 Iteration 3 RMS(Cart)= 0.00750391 RMS(Int)= 0.00018780 Iteration 4 RMS(Cart)= 0.00020960 RMS(Int)= 0.00000417 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 0.00012 0.00000 0.00053 0.00053 2.05714 R2 2.05385 0.00001 0.00000 0.00017 0.00017 2.05402 R3 2.05822 0.00005 0.00000 0.00017 0.00017 2.05839 R4 2.87888 -0.00001 0.00000 -0.00019 -0.00019 2.87868 R5 2.95072 -0.00109 0.00000 -0.00162 -0.00161 2.94911 R6 2.86675 -0.00005 0.00000 0.00051 0.00051 2.86726 R7 2.70727 -0.00105 0.00000 -0.00348 -0.00348 2.70379 R8 2.47730 -0.00006 0.00000 -0.01781 -0.01781 2.45949 R9 2.85580 0.00026 0.00000 0.00149 0.00149 2.85729 R10 2.60817 -0.00252 0.00000 -0.00858 -0.00858 2.59958 R11 2.41330 -0.00147 0.00000 0.01478 0.01477 2.42807 R12 2.05795 0.00037 0.00000 0.00071 0.00071 2.05866 R13 2.05970 -0.00001 0.00000 0.00012 0.00012 2.05982 R14 2.89136 -0.00056 0.00000 -0.00062 -0.00062 2.89075 R15 2.05565 0.00038 0.00000 0.00059 0.00059 2.05623 R16 2.05857 0.00007 0.00000 0.00020 0.00020 2.05877 R17 2.05626 -0.00013 0.00000 0.00003 0.00003 2.05629 R18 2.05529 0.00031 0.00000 0.00045 0.00045 2.05573 R19 2.05738 0.00013 0.00000 0.00050 0.00050 2.05788 R20 2.05872 -0.00001 0.00000 0.00009 0.00009 2.05881 R21 2.64299 -0.00134 0.00000 -0.00644 -0.00644 2.63654 R22 2.69794 -0.00332 0.00000 -0.00484 -0.00484 2.69310 R23 1.82243 0.00054 0.00000 -0.00158 -0.00158 1.82085 A1 1.89886 -0.00008 0.00000 0.00042 0.00042 1.89928 A2 1.90005 -0.00004 0.00000 -0.00098 -0.00098 1.89907 A3 1.93291 0.00017 0.00000 0.00157 0.00157 1.93449 A4 1.89621 0.00005 0.00000 0.00036 0.00036 1.89657 A5 1.94175 0.00002 0.00000 -0.00102 -0.00102 1.94073 A6 1.89329 -0.00012 0.00000 -0.00038 -0.00038 1.89291 A7 1.94970 0.00042 0.00000 0.00164 0.00164 1.95133 A8 1.94148 0.00045 0.00000 0.00142 0.00142 1.94290 A9 1.94034 -0.00025 0.00000 -0.00041 -0.00041 1.93993 A10 2.02050 -0.00093 0.00000 -0.00224 -0.00225 2.01825 A11 1.74579 0.00013 0.00000 0.00038 0.00038 1.74617 A12 1.85372 0.00012 0.00000 -0.00108 -0.00108 1.85263 A13 1.53279 -0.00006 0.00000 0.00571 0.00573 1.53851 A14 2.08796 -0.00085 0.00000 -0.00279 -0.00280 2.08517 A15 1.90792 0.00024 0.00000 0.00306 0.00306 1.91098 A16 1.85207 0.00007 0.00000 -0.00138 -0.00139 1.85068 A17 1.98199 -0.00037 0.00000 -0.00562 -0.00563 1.97637 A18 2.03772 0.00070 0.00000 0.00099 0.00099 2.03870 A19 2.32594 -0.00055 0.00000 -0.00596 -0.00596 2.31998 A20 1.88871 0.00071 0.00000 0.00305 0.00305 1.89176 A21 1.86350 0.00020 0.00000 -0.00094 -0.00094 1.86256 A22 2.00460 -0.00094 0.00000 -0.00186 -0.00186 2.00274 A23 1.86208 -0.00034 0.00000 -0.00283 -0.00283 1.85925 A24 1.89850 0.00031 0.00000 0.00293 0.00293 1.90143 A25 1.94064 0.00010 0.00000 -0.00044 -0.00045 1.94020 A26 1.95916 -0.00051 0.00000 -0.00188 -0.00188 1.95728 A27 1.91156 0.00004 0.00000 0.00067 0.00067 1.91223 A28 1.93859 -0.00037 0.00000 -0.00209 -0.00209 1.93650 A29 1.88235 0.00015 0.00000 -0.00028 -0.00028 1.88206 A30 1.88535 0.00048 0.00000 0.00247 0.00246 1.88781 A31 1.88447 0.00026 0.00000 0.00130 0.00130 1.88577 A32 1.94565 -0.00009 0.00000 -0.00057 -0.00057 1.94508 A33 1.92029 0.00005 0.00000 0.00072 0.00072 1.92102 A34 1.90826 -0.00001 0.00000 0.00040 0.00040 1.90866 A35 1.90722 -0.00011 0.00000 -0.00140 -0.00140 1.90582 A36 1.89072 0.00017 0.00000 0.00119 0.00119 1.89190 A37 1.89066 -0.00001 0.00000 -0.00033 -0.00033 1.89033 A38 1.83467 -0.00031 0.00000 -0.00010 -0.00011 1.83456 A39 1.61979 0.00057 0.00000 0.00211 0.00209 1.62189 A40 1.94089 -0.00112 0.00000 -0.01341 -0.01341 1.92748 A41 1.76993 0.00080 0.00000 -0.01130 -0.01130 1.75863 D1 -1.21822 0.00026 0.00000 0.00336 0.00336 -1.21486 D2 1.06903 -0.00027 0.00000 0.00291 0.00291 1.07194 D3 3.13107 0.00001 0.00000 0.00221 0.00221 3.13327 D4 0.89598 0.00028 0.00000 0.00428 0.00428 0.90026 D5 -3.09996 -0.00025 0.00000 0.00382 0.00382 -3.09613 D6 -1.03792 0.00003 0.00000 0.00313 0.00312 -1.03479 D7 2.98076 0.00027 0.00000 0.00386 0.00386 2.98463 D8 -1.01517 -0.00026 0.00000 0.00341 0.00341 -1.01176 D9 1.04687 0.00002 0.00000 0.00271 0.00271 1.04958 D10 -1.45230 0.00017 0.00000 -0.00173 -0.00174 -1.45403 D11 2.95755 0.00024 0.00000 -0.00308 -0.00308 2.95448 D12 0.54153 -0.00022 0.00000 -0.00526 -0.00526 0.53627 D13 2.58479 -0.00003 0.00000 -0.00327 -0.00328 2.58151 D14 0.71146 0.00004 0.00000 -0.00462 -0.00462 0.70684 D15 -1.70457 -0.00042 0.00000 -0.00681 -0.00680 -1.71137 D16 0.60234 0.00013 0.00000 -0.00132 -0.00133 0.60101 D17 -1.27099 0.00019 0.00000 -0.00267 -0.00267 -1.27366 D18 2.59617 -0.00026 0.00000 -0.00485 -0.00485 2.59132 D19 3.03642 0.00012 0.00000 0.01017 0.01017 3.04659 D20 -1.12799 -0.00004 0.00000 0.00852 0.00852 -1.11947 D21 0.94639 -0.00002 0.00000 0.00879 0.00879 0.95518 D22 -0.99665 0.00032 0.00000 0.01183 0.01183 -0.98483 D23 1.12213 0.00016 0.00000 0.01018 0.01017 1.13230 D24 -3.08669 0.00017 0.00000 0.01045 0.01045 -3.07624 D25 0.92282 0.00009 0.00000 0.01053 0.01054 0.93335 D26 3.04160 -0.00006 0.00000 0.00888 0.00888 3.05048 D27 -1.16721 -0.00005 0.00000 0.00915 0.00916 -1.15806 D28 1.23899 0.00024 0.00000 0.00471 0.00470 1.24369 D29 -0.82258 -0.00020 0.00000 0.00279 0.00279 -0.81979 D30 -2.92986 0.00072 0.00000 0.00552 0.00552 -2.92434 D31 -0.30360 0.00020 0.00000 0.00388 0.00387 -0.29974 D32 1.79545 -0.00071 0.00000 0.00256 0.00255 1.79800 D33 -2.22614 0.00000 0.00000 -0.00138 -0.00137 -2.22751 D34 2.62860 -0.00009 0.00000 0.00644 0.00645 2.63505 D35 0.62993 -0.00014 0.00000 0.00872 0.00873 0.63866 D36 -1.53003 0.00021 0.00000 0.01126 0.01126 -1.51877 D37 0.93868 0.00024 0.00000 0.00140 0.00140 0.94008 D38 -1.05999 0.00019 0.00000 0.00368 0.00368 -1.05631 D39 3.06323 0.00054 0.00000 0.00622 0.00621 3.06944 D40 -1.29017 0.00015 0.00000 0.00943 0.00943 -1.28074 D41 2.99434 0.00011 0.00000 0.01171 0.01171 3.00605 D42 0.83438 0.00046 0.00000 0.01424 0.01424 0.84862 D43 -3.10381 0.00040 0.00000 0.01105 0.01105 -3.09276 D44 -1.42389 0.00030 0.00000 0.01690 0.01689 -1.40700 D45 0.74001 0.00067 0.00000 0.01073 0.01073 0.75075 D46 -0.16900 -0.00036 0.00000 -0.00264 -0.00265 -0.17164 D47 1.05274 -0.00025 0.00000 0.00090 0.00090 1.05364 D48 -3.14010 -0.00036 0.00000 -0.00021 -0.00021 -3.14031 D49 -1.06011 -0.00025 0.00000 0.00053 0.00053 -1.05959 D50 -3.11123 0.00027 0.00000 0.00579 0.00579 -3.10544 D51 -1.02088 0.00016 0.00000 0.00467 0.00468 -1.01621 D52 1.05911 0.00027 0.00000 0.00541 0.00541 1.06452 D53 -1.06567 0.00010 0.00000 0.00386 0.00386 -1.06181 D54 1.02467 -0.00001 0.00000 0.00275 0.00275 1.02742 D55 3.10467 0.00010 0.00000 0.00348 0.00348 3.10815 D56 0.60337 0.00030 0.00000 -0.00014 -0.00014 0.60323 D57 1.46460 0.00275 0.00000 0.44130 0.44130 1.90590 Item Value Threshold Converged? Maximum Force 0.003324 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.521888 0.001800 NO RMS Displacement 0.061058 0.001200 NO Predicted change in Energy=-7.963523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700802 -0.817860 -1.233278 2 1 0 -1.172775 -0.878267 -2.183312 3 1 0 -1.701562 -1.800841 -0.769400 4 1 0 -2.731559 -0.520955 -1.422644 5 6 0 -1.059458 0.220734 -0.321935 6 6 0 0.343973 -0.238673 0.182853 7 1 0 -0.259941 -0.914573 1.116856 8 6 0 1.238752 0.750390 0.895109 9 1 0 1.871797 0.201633 1.591460 10 1 0 0.588441 1.382754 1.499535 11 6 0 2.125408 1.590455 -0.025852 12 1 0 1.542126 2.189990 -0.721787 13 1 0 2.732445 2.269428 0.571988 14 1 0 2.796613 0.957756 -0.603108 15 6 0 -1.113997 1.605533 -0.939614 16 1 0 -0.743523 2.362646 -0.251909 17 1 0 -0.521571 1.630841 -1.853000 18 1 0 -2.145454 1.847163 -1.193903 19 8 0 -1.755155 0.313464 0.924881 20 8 0 -1.449266 -0.868088 1.600860 21 8 0 0.935345 -1.036901 -0.768724 22 8 0 2.191671 -1.520859 -0.301364 23 1 0 1.985204 -2.451577 -0.161481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088589 0.000000 3 H 1.086939 1.769154 0.000000 4 H 1.089252 1.770902 1.767974 0.000000 5 C 1.523334 2.164571 2.167785 2.134850 0.000000 6 C 2.553818 2.882419 2.744334 3.480833 1.560603 7 H 2.758363 3.424280 2.534108 3.565514 1.999567 8 C 3.953532 4.236114 4.233771 4.769870 2.653959 9 H 4.667116 4.968350 4.727838 5.549580 3.500528 10 H 4.189464 4.666633 4.530724 4.815146 2.717280 11 C 4.679503 4.650510 5.167152 5.477153 3.479536 12 H 4.452569 4.349821 5.143006 5.109285 3.287261 13 H 5.695965 5.722797 6.166590 6.451366 4.401678 14 H 4.876133 4.650169 5.279308 5.780909 3.935930 15 C 2.510659 2.778399 3.460865 2.715100 1.517290 16 H 3.463393 3.797117 4.303518 3.692974 2.166219 17 H 2.787611 2.613196 3.787217 3.114398 2.149856 18 H 2.702150 3.058268 3.699349 2.450270 2.141259 19 O 2.437313 3.379386 2.709934 2.675909 1.430784 20 O 2.845722 3.794273 2.559651 3.302477 2.243797 21 O 2.685715 2.543698 2.745339 3.760319 2.400105 22 O 4.063745 3.908216 3.931248 5.147356 3.688280 23 H 4.171860 4.066440 3.792791 5.250303 4.054251 6 7 8 9 10 6 C 0.000000 7 H 1.301505 0.000000 8 C 1.512013 2.251078 0.000000 9 H 2.124215 2.452645 1.089397 0.000000 10 H 2.102961 2.478691 1.090009 1.746568 0.000000 11 C 2.561792 3.642916 1.529718 2.146821 2.175365 12 H 2.855231 4.033158 2.186054 3.068119 2.548610 13 H 3.485226 4.403308 2.154763 2.460857 2.498657 14 H 2.839828 3.975728 2.171310 2.498627 3.078597 15 C 2.605130 3.362947 3.103692 4.158393 2.982847 16 H 2.852810 3.584346 2.800791 3.861073 2.408707 17 H 2.896367 3.920156 3.380241 4.431156 3.540221 18 H 3.527522 4.064721 4.125498 5.157937 3.865807 19 O 2.293860 1.944375 3.025767 3.689391 2.639327 20 O 2.371205 1.284879 3.216053 3.489104 3.037895 21 O 1.375641 2.235863 2.460651 2.825132 3.334677 22 O 2.300534 2.896434 2.738280 2.579162 3.774196 23 H 2.776536 3.006193 3.453429 3.182010 4.405907 11 12 13 14 15 11 C 0.000000 12 H 1.088111 0.000000 13 H 1.089454 1.759836 0.000000 14 H 1.088140 1.762449 1.762229 0.000000 15 C 3.365849 2.728375 4.185787 3.978156 0.000000 16 H 2.979622 2.339826 3.573492 3.824869 1.087847 17 H 3.216613 2.418912 4.108160 3.609103 1.088982 18 H 4.435145 3.733453 5.204861 5.056097 1.089473 19 O 4.194445 4.135810 4.908042 4.844425 2.357301 20 O 4.633456 4.867746 5.328160 5.120417 3.561631 21 O 2.978441 3.283780 3.994858 2.733204 3.348353 22 O 3.124191 3.790654 3.927016 2.569150 4.594467 23 H 4.046737 4.696212 4.835725 3.532276 5.164366 16 17 18 19 20 16 H 0.000000 17 H 1.774343 0.000000 18 H 1.765924 1.765843 0.000000 19 O 2.570483 3.312677 2.644582 0.000000 20 O 3.790576 4.362844 3.958278 1.395199 0.000000 21 O 3.826568 3.227245 4.241454 3.454066 3.365976 22 O 4.868205 4.438746 5.563349 4.521709 4.159446 23 H 5.534516 5.080481 6.050405 4.776601 4.172393 21 22 23 21 O 0.000000 22 O 1.425130 0.000000 23 H 1.863398 0.963553 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699370 -0.823921 -1.225112 2 1 0 -1.160656 -0.900393 -2.167961 3 1 0 -1.711866 -1.800555 -0.748179 4 1 0 -2.725913 -0.523143 -1.430571 5 6 0 -1.062089 0.222794 -0.320231 6 6 0 0.332360 -0.238561 0.207165 7 1 0 -0.286770 -0.898056 1.142932 8 6 0 1.225066 0.754366 0.916641 9 1 0 1.846381 0.211066 1.627680 10 1 0 0.571793 1.398853 1.504851 11 6 0 2.127814 1.576413 -0.004945 12 1 0 1.556577 2.170179 -0.715661 13 1 0 2.732153 2.259548 0.590883 14 1 0 2.801659 0.931825 -0.565739 15 6 0 -1.100509 1.599480 -0.956963 16 1 0 -0.733261 2.363434 -0.275117 17 1 0 -0.497280 1.608803 -1.863556 18 1 0 -2.127347 1.844121 -1.226604 19 8 0 -1.771726 0.336623 0.916943 20 8 0 -1.481357 -0.837628 1.612214 21 8 0 0.929699 -1.053191 -0.726618 22 8 0 2.177337 -1.538676 -0.238051 23 1 0 1.963279 -2.466120 -0.088185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582163 1.0540994 0.9432211 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.0295407657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.0132437733 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003851 -0.000132 -0.001512 Ang= 0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130304738 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006188 0.000041611 -0.000039157 2 1 -0.000000151 -0.000003026 0.000005859 3 1 -0.000035444 -0.000010061 0.000018820 4 1 -0.000007012 -0.000014971 -0.000010668 5 6 0.000107415 0.000035019 -0.000048640 6 6 -0.000211360 0.000369011 0.000697951 7 1 0.000142023 0.000148585 -0.000047562 8 6 -0.000118612 -0.000047803 0.000101083 9 1 -0.000054001 -0.000054718 -0.000132786 10 1 -0.000020687 0.000054117 -0.000038326 11 6 -0.000064758 -0.000035176 0.000058945 12 1 -0.000003917 0.000008768 -0.000029282 13 1 0.000018888 -0.000022654 -0.000007484 14 1 0.000046396 0.000015251 -0.000057290 15 6 -0.000042531 -0.000003049 -0.000005771 16 1 0.000111766 -0.000021317 0.000005455 17 1 -0.000045168 -0.000011574 -0.000017853 18 1 -0.000015426 0.000022138 0.000021673 19 8 -0.000095783 -0.000018630 -0.000016045 20 8 -0.000044665 -0.000037126 -0.000002162 21 8 0.000582916 -0.000694240 -0.000223719 22 8 -0.000176702 0.000088730 -0.000081660 23 1 -0.000079375 0.000191116 -0.000151382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697951 RMS 0.000162385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694407 RMS 0.000090954 Search for a saddle point. Step number 4 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08683 0.00158 0.00216 0.00313 0.00447 Eigenvalues --- 0.00518 0.00628 0.01170 0.01480 0.02776 Eigenvalues --- 0.03122 0.03400 0.03783 0.03795 0.04299 Eigenvalues --- 0.04416 0.04432 0.04478 0.04623 0.04647 Eigenvalues --- 0.05807 0.06509 0.07251 0.07498 0.09603 Eigenvalues --- 0.10592 0.11823 0.11907 0.12016 0.12349 Eigenvalues --- 0.13590 0.14160 0.14291 0.14827 0.15121 Eigenvalues --- 0.15833 0.16326 0.17399 0.17876 0.19693 Eigenvalues --- 0.21351 0.22357 0.24385 0.25541 0.26014 Eigenvalues --- 0.26872 0.27541 0.29191 0.31175 0.31637 Eigenvalues --- 0.32810 0.32925 0.33070 0.33240 0.33393 Eigenvalues --- 0.33459 0.33571 0.33643 0.33990 0.34080 Eigenvalues --- 0.34178 0.44114 0.48729 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.74311 0.58542 0.14500 -0.10189 0.07800 D35 D36 D34 R5 A39 1 -0.07727 -0.07258 -0.07119 -0.06701 0.06435 RFO step: Lambda0=2.954698618D-07 Lambda=-1.75019414D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00701613 RMS(Int)= 0.00006642 Iteration 2 RMS(Cart)= 0.00006332 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 0.00000 0.00000 -0.00006 -0.00006 2.05708 R2 2.05402 0.00002 0.00000 0.00011 0.00011 2.05412 R3 2.05839 0.00000 0.00000 0.00004 0.00004 2.05843 R4 2.87868 0.00002 0.00000 0.00008 0.00008 2.87876 R5 2.94911 0.00001 0.00000 -0.00001 -0.00001 2.94910 R6 2.86726 -0.00001 0.00000 -0.00005 -0.00005 2.86722 R7 2.70379 0.00002 0.00000 0.00035 0.00035 2.70414 R8 2.45949 -0.00012 0.00000 -0.00033 -0.00033 2.45916 R9 2.85729 -0.00022 0.00000 -0.00114 -0.00114 2.85616 R10 2.59958 0.00069 0.00000 0.00240 0.00240 2.60199 R11 2.42807 0.00008 0.00000 -0.00141 -0.00141 2.42666 R12 2.05866 -0.00009 0.00000 -0.00027 -0.00027 2.05839 R13 2.05982 0.00002 0.00000 0.00005 0.00005 2.05987 R14 2.89075 0.00000 0.00000 0.00021 0.00021 2.89096 R15 2.05623 0.00003 0.00000 0.00006 0.00006 2.05630 R16 2.05877 -0.00001 0.00000 -0.00001 -0.00001 2.05876 R17 2.05629 0.00005 0.00000 0.00011 0.00011 2.05640 R18 2.05573 0.00003 0.00000 -0.00003 -0.00003 2.05570 R19 2.05788 -0.00001 0.00000 0.00000 0.00000 2.05787 R20 2.05881 0.00001 0.00000 0.00007 0.00007 2.05888 R21 2.63654 0.00001 0.00000 0.00055 0.00055 2.63709 R22 2.69310 -0.00040 0.00000 -0.00148 -0.00148 2.69162 R23 1.82085 -0.00019 0.00000 -0.00062 -0.00062 1.82023 A1 1.89928 0.00001 0.00000 0.00032 0.00032 1.89960 A2 1.89907 -0.00001 0.00000 -0.00013 -0.00013 1.89894 A3 1.93449 0.00000 0.00000 0.00047 0.00047 1.93496 A4 1.89657 -0.00002 0.00000 -0.00028 -0.00028 1.89629 A5 1.94073 0.00000 0.00000 -0.00056 -0.00056 1.94017 A6 1.89291 0.00002 0.00000 0.00017 0.00017 1.89308 A7 1.95133 0.00007 0.00000 0.00079 0.00079 1.95212 A8 1.94290 -0.00001 0.00000 -0.00010 -0.00010 1.94280 A9 1.93993 -0.00003 0.00000 -0.00071 -0.00071 1.93922 A10 2.01825 -0.00006 0.00000 0.00017 0.00017 2.01842 A11 1.74617 -0.00001 0.00000 0.00027 0.00027 1.74644 A12 1.85263 0.00003 0.00000 -0.00054 -0.00054 1.85210 A13 1.53851 0.00003 0.00000 0.00072 0.00072 1.53923 A14 2.08517 -0.00005 0.00000 0.00047 0.00047 2.08564 A15 1.91098 0.00001 0.00000 -0.00071 -0.00071 1.91028 A16 1.85068 -0.00001 0.00000 0.00048 0.00048 1.85116 A17 1.97637 0.00003 0.00000 -0.00033 -0.00033 1.97604 A18 2.03870 0.00000 0.00000 -0.00033 -0.00033 2.03837 A19 2.31998 0.00000 0.00000 0.00073 0.00073 2.32071 A20 1.89176 -0.00007 0.00000 -0.00124 -0.00124 1.89052 A21 1.86256 0.00004 0.00000 0.00028 0.00028 1.86284 A22 2.00274 -0.00002 0.00000 0.00025 0.00025 2.00299 A23 1.85925 0.00004 0.00000 0.00107 0.00107 1.86032 A24 1.90143 0.00004 0.00000 -0.00005 -0.00005 1.90138 A25 1.94020 -0.00003 0.00000 -0.00026 -0.00026 1.93993 A26 1.95728 0.00000 0.00000 0.00018 0.00018 1.95746 A27 1.91223 0.00000 0.00000 -0.00006 -0.00006 1.91217 A28 1.93650 0.00007 0.00000 0.00052 0.00052 1.93702 A29 1.88206 0.00000 0.00000 0.00015 0.00015 1.88221 A30 1.88781 -0.00004 0.00000 -0.00047 -0.00047 1.88734 A31 1.88577 -0.00004 0.00000 -0.00035 -0.00035 1.88542 A32 1.94508 -0.00006 0.00000 0.00039 0.00039 1.94547 A33 1.92102 0.00000 0.00000 0.00009 0.00009 1.92110 A34 1.90866 0.00003 0.00000 -0.00062 -0.00062 1.90803 A35 1.90582 0.00000 0.00000 -0.00012 -0.00012 1.90570 A36 1.89190 0.00004 0.00000 0.00021 0.00021 1.89211 A37 1.89033 -0.00001 0.00000 0.00006 0.00006 1.89039 A38 1.83456 -0.00002 0.00000 0.00016 0.00016 1.83472 A39 1.62189 -0.00001 0.00000 -0.00001 -0.00001 1.62188 A40 1.92748 0.00019 0.00000 0.00068 0.00068 1.92816 A41 1.75863 -0.00028 0.00000 -0.00226 -0.00226 1.75637 D1 -1.21486 0.00002 0.00000 0.00602 0.00602 -1.20885 D2 1.07194 -0.00001 0.00000 0.00684 0.00684 1.07878 D3 3.13327 0.00001 0.00000 0.00565 0.00565 3.13892 D4 0.90026 0.00003 0.00000 0.00636 0.00636 0.90662 D5 -3.09613 0.00000 0.00000 0.00719 0.00719 -3.08894 D6 -1.03479 0.00002 0.00000 0.00599 0.00599 -1.02880 D7 2.98463 0.00002 0.00000 0.00579 0.00579 2.99041 D8 -1.01176 -0.00001 0.00000 0.00661 0.00661 -1.00515 D9 1.04958 0.00000 0.00000 0.00542 0.00542 1.05499 D10 -1.45403 0.00000 0.00000 -0.00258 -0.00258 -1.45661 D11 2.95448 0.00000 0.00000 -0.00362 -0.00362 2.95086 D12 0.53627 0.00004 0.00000 -0.00274 -0.00274 0.53353 D13 2.58151 0.00000 0.00000 -0.00332 -0.00332 2.57819 D14 0.70684 0.00000 0.00000 -0.00436 -0.00436 0.70248 D15 -1.71137 0.00004 0.00000 -0.00348 -0.00348 -1.71485 D16 0.60101 -0.00001 0.00000 -0.00292 -0.00292 0.59809 D17 -1.27366 -0.00001 0.00000 -0.00396 -0.00396 -1.27762 D18 2.59132 0.00003 0.00000 -0.00308 -0.00308 2.58823 D19 3.04659 0.00004 0.00000 0.01546 0.01546 3.06205 D20 -1.11947 0.00001 0.00000 0.01563 0.01563 -1.10384 D21 0.95518 0.00001 0.00000 0.01537 0.01537 0.97054 D22 -0.98483 0.00008 0.00000 0.01663 0.01663 -0.96819 D23 1.13230 0.00005 0.00000 0.01680 0.01680 1.14910 D24 -3.07624 0.00005 0.00000 0.01654 0.01654 -3.05970 D25 0.93335 0.00006 0.00000 0.01672 0.01672 0.95007 D26 3.05048 0.00003 0.00000 0.01688 0.01688 3.06736 D27 -1.15806 0.00003 0.00000 0.01662 0.01662 -1.14144 D28 1.24369 0.00007 0.00000 0.00272 0.00272 1.24642 D29 -0.81979 0.00001 0.00000 0.00197 0.00197 -0.81783 D30 -2.92434 0.00006 0.00000 0.00186 0.00186 -2.92248 D31 -0.29974 0.00004 0.00000 0.00445 0.00445 -0.29529 D32 1.79800 0.00000 0.00000 0.00524 0.00524 1.80324 D33 -2.22751 0.00002 0.00000 0.00494 0.00494 -2.22257 D34 2.63505 0.00004 0.00000 0.00273 0.00273 2.63778 D35 0.63866 0.00000 0.00000 0.00195 0.00195 0.64061 D36 -1.51877 0.00002 0.00000 0.00191 0.00191 -1.51687 D37 0.94008 0.00002 0.00000 0.00140 0.00140 0.94149 D38 -1.05631 -0.00001 0.00000 0.00062 0.00062 -1.05569 D39 3.06944 0.00001 0.00000 0.00058 0.00058 3.07002 D40 -1.28074 -0.00001 0.00000 0.00168 0.00168 -1.27906 D41 3.00605 -0.00004 0.00000 0.00090 0.00090 3.00695 D42 0.84862 -0.00002 0.00000 0.00086 0.00086 0.84948 D43 -3.09276 -0.00011 0.00000 -0.00936 -0.00936 -3.10212 D44 -1.40700 -0.00006 0.00000 -0.00899 -0.00899 -1.41599 D45 0.75075 -0.00005 0.00000 -0.00889 -0.00889 0.74186 D46 -0.17164 -0.00005 0.00000 -0.00364 -0.00363 -0.17528 D47 1.05364 0.00004 0.00000 0.00143 0.00143 1.05507 D48 -3.14031 0.00004 0.00000 0.00169 0.00169 -3.13862 D49 -1.05959 0.00004 0.00000 0.00155 0.00155 -1.05804 D50 -3.10544 -0.00004 0.00000 -0.00004 -0.00004 -3.10548 D51 -1.01621 -0.00004 0.00000 0.00022 0.00022 -1.01599 D52 1.06452 -0.00004 0.00000 0.00007 0.00007 1.06459 D53 -1.06181 0.00002 0.00000 0.00108 0.00108 -1.06073 D54 1.02742 0.00002 0.00000 0.00134 0.00134 1.02876 D55 3.10815 0.00002 0.00000 0.00119 0.00119 3.10934 D56 0.60323 0.00002 0.00000 0.00038 0.00037 0.60360 D57 1.90590 0.00014 0.00000 0.03190 0.03190 1.93780 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.035464 0.001800 NO RMS Displacement 0.007024 0.001200 NO Predicted change in Energy=-8.640730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699905 -0.818037 -1.234248 2 1 0 -1.166362 -0.883666 -2.180814 3 1 0 -1.707822 -1.799455 -0.767004 4 1 0 -2.728279 -0.517627 -1.431012 5 6 0 -1.060075 0.220440 -0.321638 6 6 0 0.342002 -0.238615 0.187191 7 1 0 -0.263345 -0.911518 1.122187 8 6 0 1.236896 0.751259 0.896895 9 1 0 1.869331 0.202665 1.593703 10 1 0 0.587080 1.385715 1.499708 11 6 0 2.124547 1.588659 -0.025715 12 1 0 1.542062 2.188112 -0.722441 13 1 0 2.732978 2.267409 0.570952 14 1 0 2.794769 0.954498 -0.602623 15 6 0 -1.113455 1.605221 -0.939397 16 1 0 -0.729810 2.360604 -0.257056 17 1 0 -0.532358 1.626353 -1.860135 18 1 0 -2.146644 1.852630 -1.180938 19 8 0 -1.759676 0.313541 0.923176 20 8 0 -1.453661 -0.866737 1.601916 21 8 0 0.934250 -1.040886 -0.762277 22 8 0 2.194481 -1.515210 -0.297952 23 1 0 1.999707 -2.451163 -0.180248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088560 0.000000 3 H 1.086996 1.769380 0.000000 4 H 1.089273 1.770811 1.767858 0.000000 5 C 1.523377 2.164921 2.167465 2.135031 0.000000 6 C 2.554526 2.880747 2.747451 3.481817 1.560596 7 H 2.761382 3.424330 2.538502 3.570697 2.000185 8 C 3.953387 4.233311 4.236280 4.769888 2.653803 9 H 4.666753 4.964124 4.730480 5.550291 3.500038 10 H 4.190626 4.665929 4.533196 4.816994 2.718140 11 C 4.677518 4.646173 5.168741 5.473684 3.478708 12 H 4.450756 4.347209 5.144358 5.104792 3.286866 13 H 5.694662 5.718946 6.168486 6.449001 4.401597 14 H 4.872671 4.643285 5.280588 5.775589 3.934160 15 C 2.510587 2.781812 3.460464 2.712162 1.517265 16 H 3.464065 3.796934 4.303794 3.695437 2.166459 17 H 2.780278 2.608638 3.783227 3.098848 2.149895 18 H 2.708298 3.073763 3.701570 2.453355 2.140810 19 O 2.436908 3.379361 2.706316 2.677915 1.430968 20 O 2.847250 3.793662 2.558582 3.308350 2.244309 21 O 2.685366 2.539594 2.748817 3.759671 2.400509 22 O 4.065580 3.903752 3.940657 5.149035 3.688520 23 H 4.179132 4.059964 3.809827 5.258976 4.064447 6 7 8 9 10 6 C 0.000000 7 H 1.301330 0.000000 8 C 1.511412 2.250846 0.000000 9 H 2.122672 2.451945 1.089252 0.000000 10 H 2.102668 2.478513 1.090036 1.747172 0.000000 11 C 2.561587 3.642883 1.529828 2.146772 2.175294 12 H 2.855972 4.033591 2.186303 3.068164 2.548289 13 H 3.484853 4.403112 2.154811 2.460707 2.498970 14 H 2.839611 3.976059 2.171826 2.499107 3.078901 15 C 2.605242 3.362558 3.102478 4.157014 2.981482 16 H 2.846414 3.581436 2.790972 3.851953 2.402255 17 H 2.904161 3.925226 3.390762 4.441170 3.549590 18 H 3.526817 4.060999 4.120528 5.152579 3.857087 19 O 2.294253 1.944063 3.028487 3.692098 2.643712 20 O 2.370736 1.284133 3.217773 3.490840 3.041153 21 O 1.376912 2.236554 2.460942 2.823373 3.335491 22 O 2.301465 2.902093 2.735236 2.575883 3.772358 23 H 2.788973 3.031213 3.463760 3.194793 4.420340 11 12 13 14 15 11 C 0.000000 12 H 1.088145 0.000000 13 H 1.089450 1.759953 0.000000 14 H 1.088201 1.762225 1.762053 0.000000 15 C 3.364483 2.727379 4.185056 3.976313 0.000000 16 H 2.965935 2.325454 3.561627 3.810408 1.087830 17 H 3.228879 2.431694 4.121111 3.619737 1.088980 18 H 4.432526 3.732200 5.201141 5.055556 1.089510 19 O 4.196845 4.138060 4.911782 4.845808 2.356951 20 O 4.634838 4.869198 5.330451 5.121137 3.561543 21 O 2.978899 3.285948 3.994714 2.732870 3.350575 22 O 3.116570 3.784236 3.918314 2.559811 4.592492 23 H 4.044704 4.693217 4.833934 3.522649 5.169366 16 17 18 19 20 16 H 0.000000 17 H 1.774253 0.000000 18 H 1.766073 1.765907 0.000000 19 O 2.577603 3.313096 2.635495 0.000000 20 O 3.794135 4.364641 3.952146 1.395489 0.000000 21 O 3.820272 3.235799 4.247307 3.454339 3.364796 22 O 4.855418 4.443589 5.564833 4.524471 4.164007 23 H 5.532564 5.085225 6.059393 4.795216 4.196697 21 22 23 21 O 0.000000 22 O 1.424346 0.000000 23 H 1.860870 0.963223 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697288 -0.824771 -1.227313 2 1 0 -1.153061 -0.906275 -2.166534 3 1 0 -1.716713 -1.799766 -0.747140 4 1 0 -2.721417 -0.520894 -1.440232 5 6 0 -1.061887 0.222020 -0.321128 6 6 0 0.331270 -0.238527 0.210349 7 1 0 -0.289142 -0.895201 1.147007 8 6 0 1.223803 0.755421 0.917329 9 1 0 1.844626 0.212459 1.628835 10 1 0 0.570841 1.401774 1.503883 11 6 0 2.127357 1.575056 -0.005798 12 1 0 1.556789 2.168573 -0.717311 13 1 0 2.732875 2.258106 0.588921 14 1 0 2.800420 0.929223 -0.566215 15 6 0 -1.099513 1.598683 -0.957901 16 1 0 -0.719300 2.360848 -0.281205 17 1 0 -0.507509 1.603991 -1.871892 18 1 0 -2.128254 1.848990 -1.214940 19 8 0 -1.775496 0.335986 0.913960 20 8 0 -1.484721 -0.836885 1.611966 21 8 0 0.929719 -1.056984 -0.721248 22 8 0 2.181472 -1.532549 -0.235744 23 1 0 1.979598 -2.465660 -0.107876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6600455 1.0531807 0.9428331 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.0040770817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.9877948233 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 0.000441 -0.000235 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130311788 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006941 -0.000002674 -0.000001700 2 1 -0.000001643 -0.000001905 -0.000000731 3 1 0.000001785 0.000003659 -0.000000042 4 1 0.000002477 0.000003091 0.000003171 5 6 -0.000050958 -0.000004444 0.000047039 6 6 0.000058269 -0.000070311 -0.000165414 7 1 -0.000035286 -0.000026152 0.000021229 8 6 0.000024907 0.000004248 -0.000004764 9 1 0.000010020 0.000008883 0.000020590 10 1 0.000002690 -0.000011946 0.000007328 11 6 0.000016042 -0.000003089 -0.000013730 12 1 0.000008570 -0.000004318 -0.000004422 13 1 -0.000000366 0.000000809 0.000000958 14 1 -0.000004092 0.000000588 0.000009011 15 6 0.000022186 -0.000000288 0.000019148 16 1 -0.000083414 0.000006479 -0.000004920 17 1 0.000023685 0.000003892 0.000003484 18 1 0.000004574 -0.000001633 0.000000077 19 8 0.000021909 0.000000087 -0.000020267 20 8 0.000050845 0.000023533 -0.000036187 21 8 -0.000171319 0.000144174 0.000069735 22 8 0.000054017 -0.000030905 0.000052152 23 1 0.000038162 -0.000041777 -0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171319 RMS 0.000042355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160656 RMS 0.000026886 Search for a saddle point. Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08715 0.00162 0.00235 0.00336 0.00416 Eigenvalues --- 0.00493 0.00644 0.01180 0.01483 0.02775 Eigenvalues --- 0.03123 0.03401 0.03785 0.03798 0.04303 Eigenvalues --- 0.04418 0.04432 0.04478 0.04623 0.04647 Eigenvalues --- 0.05807 0.06510 0.07251 0.07498 0.09611 Eigenvalues --- 0.10590 0.11824 0.11907 0.12016 0.12349 Eigenvalues --- 0.13591 0.14161 0.14291 0.14827 0.15121 Eigenvalues --- 0.15833 0.16329 0.17420 0.17878 0.19694 Eigenvalues --- 0.21350 0.22357 0.24392 0.25547 0.26024 Eigenvalues --- 0.26890 0.27543 0.29216 0.31215 0.31652 Eigenvalues --- 0.32811 0.32926 0.33070 0.33240 0.33393 Eigenvalues --- 0.33459 0.33571 0.33644 0.33991 0.34082 Eigenvalues --- 0.34178 0.44135 0.48725 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.74286 0.58536 0.14471 -0.10185 0.07804 D35 D36 D34 R5 A39 1 -0.07703 -0.07232 -0.07111 -0.06699 0.06417 RFO step: Lambda0=2.749947132D-08 Lambda=-1.51525186D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185357 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R2 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R3 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 R4 2.87876 -0.00001 0.00000 0.00002 0.00002 2.87878 R5 2.94910 0.00004 0.00000 0.00018 0.00018 2.94928 R6 2.86722 0.00000 0.00000 0.00001 0.00001 2.86723 R7 2.70414 -0.00004 0.00000 -0.00021 -0.00021 2.70392 R8 2.45916 0.00000 0.00000 -0.00043 -0.00043 2.45872 R9 2.85616 0.00004 0.00000 0.00013 0.00013 2.85629 R10 2.60199 -0.00016 0.00000 -0.00044 -0.00044 2.60154 R11 2.42666 -0.00005 0.00000 0.00031 0.00031 2.42697 R12 2.05839 0.00001 0.00000 0.00003 0.00003 2.05842 R13 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R14 2.89096 0.00001 0.00000 0.00000 0.00000 2.89095 R15 2.05630 0.00000 0.00000 0.00001 0.00001 2.05630 R16 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R17 2.05640 -0.00001 0.00000 -0.00001 -0.00001 2.05639 R18 2.05570 -0.00003 0.00000 -0.00003 -0.00003 2.05567 R19 2.05787 0.00001 0.00000 0.00001 0.00001 2.05789 R20 2.05888 0.00000 0.00000 -0.00001 -0.00001 2.05886 R21 2.63709 -0.00002 0.00000 -0.00016 -0.00016 2.63693 R22 2.69162 0.00012 0.00000 0.00050 0.00050 2.69212 R23 1.82023 0.00003 0.00000 0.00002 0.00002 1.82025 A1 1.89960 0.00000 0.00000 0.00001 0.00001 1.89961 A2 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A3 1.93496 0.00001 0.00000 0.00003 0.00003 1.93499 A4 1.89629 0.00000 0.00000 0.00001 0.00001 1.89630 A5 1.94017 0.00000 0.00000 -0.00002 -0.00002 1.94015 A6 1.89308 -0.00001 0.00000 -0.00003 -0.00003 1.89305 A7 1.95212 -0.00004 0.00000 -0.00022 -0.00022 1.95189 A8 1.94280 0.00000 0.00000 -0.00003 -0.00003 1.94277 A9 1.93922 0.00002 0.00000 0.00011 0.00011 1.93933 A10 2.01842 0.00005 0.00000 0.00010 0.00010 2.01853 A11 1.74644 0.00001 0.00000 0.00008 0.00008 1.74652 A12 1.85210 -0.00003 0.00000 -0.00001 -0.00001 1.85208 A13 1.53923 -0.00002 0.00000 0.00009 0.00009 1.53932 A14 2.08564 0.00005 0.00000 0.00012 0.00012 2.08576 A15 1.91028 -0.00001 0.00000 0.00002 0.00002 1.91030 A16 1.85116 0.00001 0.00000 0.00018 0.00018 1.85134 A17 1.97604 0.00000 0.00000 -0.00034 -0.00034 1.97570 A18 2.03837 -0.00002 0.00000 -0.00007 -0.00007 2.03830 A19 2.32071 0.00000 0.00000 -0.00005 -0.00005 2.32066 A20 1.89052 0.00002 0.00000 0.00008 0.00008 1.89061 A21 1.86284 -0.00001 0.00000 0.00001 0.00001 1.86286 A22 2.00299 -0.00001 0.00000 -0.00008 -0.00008 2.00291 A23 1.86032 -0.00001 0.00000 -0.00011 -0.00011 1.86022 A24 1.90138 -0.00002 0.00000 0.00001 0.00001 1.90138 A25 1.93993 0.00002 0.00000 0.00008 0.00008 1.94002 A26 1.95746 0.00001 0.00000 0.00001 0.00001 1.95747 A27 1.91217 0.00000 0.00000 0.00002 0.00002 1.91219 A28 1.93702 -0.00001 0.00000 -0.00007 -0.00007 1.93695 A29 1.88221 0.00000 0.00000 0.00000 0.00000 1.88222 A30 1.88734 0.00000 0.00000 0.00004 0.00004 1.88738 A31 1.88542 0.00000 0.00000 0.00000 0.00000 1.88542 A32 1.94547 0.00003 0.00000 -0.00002 -0.00002 1.94545 A33 1.92110 0.00000 0.00000 0.00009 0.00009 1.92120 A34 1.90803 -0.00001 0.00000 0.00008 0.00008 1.90811 A35 1.90570 0.00000 0.00000 0.00019 0.00019 1.90589 A36 1.89211 -0.00003 0.00000 -0.00035 -0.00035 1.89176 A37 1.89039 0.00001 0.00000 0.00000 0.00000 1.89039 A38 1.83472 -0.00001 0.00000 -0.00001 -0.00001 1.83471 A39 1.62188 0.00003 0.00000 0.00003 0.00003 1.62191 A40 1.92816 -0.00001 0.00000 -0.00028 -0.00028 1.92788 A41 1.75637 0.00008 0.00000 -0.00007 -0.00007 1.75629 D1 -1.20885 -0.00001 0.00000 -0.00010 -0.00010 -1.20894 D2 1.07878 0.00002 0.00000 -0.00017 -0.00017 1.07861 D3 3.13892 -0.00001 0.00000 -0.00013 -0.00013 3.13879 D4 0.90662 -0.00001 0.00000 -0.00008 -0.00008 0.90654 D5 -3.08894 0.00002 0.00000 -0.00015 -0.00015 -3.08909 D6 -1.02880 -0.00001 0.00000 -0.00011 -0.00011 -1.02891 D7 2.99041 -0.00001 0.00000 -0.00009 -0.00009 2.99032 D8 -1.00515 0.00002 0.00000 -0.00017 -0.00017 -1.00531 D9 1.05499 -0.00001 0.00000 -0.00013 -0.00013 1.05487 D10 -1.45661 -0.00001 0.00000 -0.00039 -0.00039 -1.45700 D11 2.95086 -0.00001 0.00000 -0.00066 -0.00066 2.95020 D12 0.53353 -0.00002 0.00000 -0.00072 -0.00072 0.53281 D13 2.57819 -0.00001 0.00000 -0.00024 -0.00024 2.57796 D14 0.70248 -0.00001 0.00000 -0.00051 -0.00051 0.70197 D15 -1.71485 -0.00002 0.00000 -0.00057 -0.00057 -1.71542 D16 0.59809 0.00000 0.00000 -0.00031 -0.00031 0.59778 D17 -1.27762 0.00000 0.00000 -0.00059 -0.00059 -1.27821 D18 2.58823 -0.00001 0.00000 -0.00064 -0.00064 2.58759 D19 3.06205 -0.00003 0.00000 -0.00490 -0.00490 3.05715 D20 -1.10384 -0.00001 0.00000 -0.00461 -0.00461 -1.10845 D21 0.97054 0.00000 0.00000 -0.00451 -0.00451 0.96604 D22 -0.96819 -0.00005 0.00000 -0.00515 -0.00515 -0.97334 D23 1.14910 -0.00003 0.00000 -0.00486 -0.00486 1.14424 D24 -3.05970 -0.00002 0.00000 -0.00476 -0.00476 -3.06445 D25 0.95007 -0.00003 0.00000 -0.00501 -0.00501 0.94506 D26 3.06736 -0.00001 0.00000 -0.00472 -0.00472 3.06265 D27 -1.14144 -0.00001 0.00000 -0.00462 -0.00462 -1.14605 D28 1.24642 -0.00002 0.00000 -0.00003 -0.00003 1.24639 D29 -0.81783 0.00002 0.00000 0.00014 0.00014 -0.81769 D30 -2.92248 -0.00003 0.00000 -0.00001 -0.00001 -2.92249 D31 -0.29529 -0.00001 0.00000 0.00068 0.00068 -0.29461 D32 1.80324 0.00003 0.00000 0.00086 0.00086 1.80409 D33 -2.22257 0.00000 0.00000 0.00066 0.00066 -2.22191 D34 2.63778 -0.00001 0.00000 -0.00054 -0.00054 2.63724 D35 0.64061 -0.00001 0.00000 -0.00046 -0.00046 0.64014 D36 -1.51687 -0.00002 0.00000 -0.00053 -0.00053 -1.51739 D37 0.94149 -0.00001 0.00000 -0.00080 -0.00080 0.94069 D38 -1.05569 -0.00001 0.00000 -0.00072 -0.00072 -1.05641 D39 3.07002 -0.00002 0.00000 -0.00079 -0.00079 3.06924 D40 -1.27906 0.00000 0.00000 -0.00043 -0.00043 -1.27949 D41 3.00695 0.00001 0.00000 -0.00036 -0.00036 3.00659 D42 0.84948 -0.00001 0.00000 -0.00042 -0.00042 0.84906 D43 -3.10212 0.00004 0.00000 0.00096 0.00096 -3.10116 D44 -1.41599 0.00001 0.00000 0.00094 0.00094 -1.41505 D45 0.74186 0.00000 0.00000 0.00082 0.00082 0.74268 D46 -0.17528 0.00003 0.00000 -0.00060 -0.00060 -0.17587 D47 1.05507 -0.00001 0.00000 -0.00030 -0.00030 1.05477 D48 -3.13862 0.00000 0.00000 -0.00028 -0.00028 -3.13890 D49 -1.05804 -0.00001 0.00000 -0.00031 -0.00031 -1.05835 D50 -3.10548 0.00000 0.00000 -0.00025 -0.00025 -3.10573 D51 -1.01599 0.00001 0.00000 -0.00023 -0.00023 -1.01622 D52 1.06459 0.00000 0.00000 -0.00026 -0.00026 1.06433 D53 -1.06073 -0.00001 0.00000 -0.00033 -0.00033 -1.06105 D54 1.02876 0.00000 0.00000 -0.00030 -0.00030 1.02846 D55 3.10934 -0.00001 0.00000 -0.00034 -0.00034 3.10901 D56 0.60360 -0.00001 0.00000 0.00019 0.00019 0.60379 D57 1.93780 0.00003 0.00000 0.00633 0.00633 1.94413 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010604 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-7.438761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699654 -0.817966 -1.234087 2 1 0 -1.166037 -0.883219 -2.180638 3 1 0 -1.707180 -1.799451 -0.766993 4 1 0 -2.728135 -0.517948 -1.430852 5 6 0 -1.060347 0.220644 -0.321244 6 6 0 0.341891 -0.238263 0.187569 7 1 0 -0.263125 -0.911021 1.122564 8 6 0 1.237072 0.751779 0.896825 9 1 0 1.869237 0.203461 1.594124 10 1 0 0.587411 1.386812 1.499187 11 6 0 2.125125 1.588216 -0.026271 12 1 0 1.542945 2.187179 -0.723677 13 1 0 2.733550 2.267359 0.569955 14 1 0 2.795355 0.953373 -0.602404 15 6 0 -1.114105 1.605460 -0.938903 16 1 0 -0.735422 2.361538 -0.254590 17 1 0 -0.529041 1.628214 -1.857096 18 1 0 -2.146755 1.850739 -1.184850 19 8 0 -1.760028 0.313442 0.923417 20 8 0 -1.453734 -0.866724 1.602049 21 8 0 0.933882 -1.040813 -0.761484 22 8 0 2.193780 -1.515874 -0.296205 23 1 0 2.000024 -2.452744 -0.184166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088561 0.000000 3 H 1.086990 1.769381 0.000000 4 H 1.089267 1.770806 1.767854 0.000000 5 C 1.523386 2.164955 2.167457 2.135010 0.000000 6 C 2.554421 2.880663 2.747214 3.481748 1.560691 7 H 2.761535 3.424495 2.538706 3.570814 2.000202 8 C 3.953384 4.233076 4.236235 4.770027 2.654040 9 H 4.666805 4.964130 4.730463 5.550382 3.500198 10 H 4.190763 4.665698 4.533541 4.817270 2.718276 11 C 4.677336 4.645540 5.168319 5.473840 3.479152 12 H 4.450378 4.346109 5.143774 5.104894 3.287300 13 H 5.694479 5.718276 6.168181 6.449122 4.401923 14 H 4.872553 4.642900 5.279958 5.775817 3.934766 15 C 2.510577 2.781749 3.460450 2.712190 1.517271 16 H 3.463871 3.797833 4.303568 3.694041 2.166436 17 H 2.782494 2.611081 3.784868 3.102211 2.149973 18 H 2.706346 3.070494 3.700233 2.451367 2.140867 19 O 2.436915 3.379347 2.706399 2.677877 1.430855 20 O 2.847195 3.793647 2.558627 3.308207 2.244142 21 O 2.684870 2.539388 2.747866 3.759230 2.400423 22 O 4.065160 3.903807 3.939485 5.148644 3.688558 23 H 4.178810 4.058725 3.809178 5.258627 4.065915 6 7 8 9 10 6 C 0.000000 7 H 1.301101 0.000000 8 C 1.511482 2.250879 0.000000 9 H 2.122805 2.451817 1.089270 0.000000 10 H 2.102734 2.478970 1.090031 1.747114 0.000000 11 C 2.561578 3.642767 1.529827 2.146789 2.175351 12 H 2.855814 4.033527 2.186311 3.068192 2.548482 13 H 3.484881 4.403128 2.154825 2.460820 2.498949 14 H 2.839637 3.975648 2.171767 2.498959 3.078891 15 C 2.605413 3.362513 3.102692 4.157180 2.981149 16 H 2.848696 3.581795 2.794246 3.854774 2.403271 17 H 2.902226 3.923876 3.386941 4.437631 3.545331 18 H 3.527155 4.061963 4.122059 5.154067 3.859398 19 O 2.294322 1.944142 3.029101 3.692357 2.644637 20 O 2.370651 1.284296 3.218281 3.491059 3.042249 21 O 1.376678 2.235914 2.460751 2.823472 3.335272 22 O 2.301265 2.900885 2.735115 2.575807 3.772192 23 H 2.791329 3.034188 3.466930 3.199195 4.423951 11 12 13 14 15 11 C 0.000000 12 H 1.088148 0.000000 13 H 1.089449 1.759958 0.000000 14 H 1.088193 1.762248 1.762045 0.000000 15 C 3.365383 2.728485 4.185595 3.977729 0.000000 16 H 2.972017 2.332681 3.566862 3.817105 1.087813 17 H 3.224611 2.426974 4.116258 3.616804 1.088988 18 H 4.433981 3.733599 5.202911 5.056576 1.089504 19 O 4.197782 4.139256 4.912735 4.846561 2.356855 20 O 4.635341 4.869847 5.331138 5.121242 3.561387 21 O 2.978489 3.285167 3.994438 2.732612 3.350894 22 O 3.116561 3.784035 3.918474 2.559850 4.593244 23 H 4.045978 4.693493 4.835921 3.522656 5.170730 16 17 18 19 20 16 H 0.000000 17 H 1.774367 0.000000 18 H 1.765831 1.765908 0.000000 19 O 2.575308 3.312885 2.637733 0.000000 20 O 3.792723 4.364110 3.953693 1.395402 0.000000 21 O 3.823546 3.234844 4.246250 3.453990 3.364120 22 O 4.859658 4.442457 5.564532 4.523988 4.162826 23 H 5.537593 5.084200 6.059465 4.797553 4.199342 21 22 23 21 O 0.000000 22 O 1.424609 0.000000 23 H 1.861049 0.963234 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696853 -0.824319 -1.227778 2 1 0 -1.152595 -0.904873 -2.167064 3 1 0 -1.715705 -1.799642 -0.748261 4 1 0 -2.721151 -0.520882 -1.440473 5 6 0 -1.062081 0.222231 -0.320858 6 6 0 0.331341 -0.238234 0.210276 7 1 0 -0.288582 -0.895351 1.146628 8 6 0 1.224057 0.755641 0.917275 9 1 0 1.844733 0.212686 1.628944 10 1 0 0.571195 1.402155 1.503754 11 6 0 2.127831 1.574927 -0.005944 12 1 0 1.557439 2.168230 -0.717780 13 1 0 2.733281 2.258146 0.588651 14 1 0 2.800954 0.928820 -0.565957 15 6 0 -1.100337 1.599261 -0.956811 16 1 0 -0.725180 2.361879 -0.277834 17 1 0 -0.504443 1.606772 -1.868265 18 1 0 -2.128555 1.847356 -1.218028 19 8 0 -1.775713 0.335136 0.914183 20 8 0 -1.484434 -0.837948 1.611449 21 8 0 0.929595 -1.056381 -0.721372 22 8 0 2.181102 -1.532731 -0.235234 23 1 0 1.980457 -2.466936 -0.113484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6600792 1.0532202 0.9427445 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.0010446615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.9847632155 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 -0.000006 -0.000042 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130312499 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004507 -0.000001817 0.000004651 2 1 -0.000001175 0.000003196 -0.000002110 3 1 0.000003675 -0.000000735 -0.000002080 4 1 -0.000001118 -0.000000250 0.000002603 5 6 0.000004641 -0.000002436 -0.000005388 6 6 0.000005836 -0.000011817 -0.000027482 7 1 -0.000003831 -0.000009559 0.000000507 8 6 0.000000091 0.000002942 -0.000005323 9 1 0.000001688 0.000001008 0.000005346 10 1 0.000000667 -0.000001510 0.000002307 11 6 -0.000004520 0.000002700 0.000000402 12 1 -0.000008552 0.000002827 0.000002258 13 1 -0.000001378 0.000002257 0.000000111 14 1 -0.000001435 0.000000860 0.000000571 15 6 -0.000005168 -0.000001136 -0.000007067 16 1 0.000021680 -0.000000368 0.000006261 17 1 -0.000000469 0.000001226 0.000003295 18 1 -0.000000315 -0.000002493 -0.000004254 19 8 0.000002552 0.000009121 0.000004872 20 8 -0.000000052 -0.000006563 0.000011588 21 8 -0.000008845 0.000015632 0.000005244 22 8 -0.000000943 0.000001795 0.000006889 23 1 0.000001478 -0.000004880 -0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027482 RMS 0.000006295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028317 RMS 0.000007501 Search for a saddle point. Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08725 0.00147 0.00206 0.00325 0.00407 Eigenvalues --- 0.00489 0.00697 0.01171 0.01500 0.02775 Eigenvalues --- 0.03125 0.03402 0.03786 0.03802 0.04310 Eigenvalues --- 0.04423 0.04432 0.04478 0.04624 0.04647 Eigenvalues --- 0.05807 0.06517 0.07250 0.07498 0.09614 Eigenvalues --- 0.10590 0.11824 0.11909 0.12016 0.12349 Eigenvalues --- 0.13593 0.14161 0.14292 0.14827 0.15122 Eigenvalues --- 0.15833 0.16340 0.17438 0.17880 0.19694 Eigenvalues --- 0.21349 0.22358 0.24393 0.25554 0.26041 Eigenvalues --- 0.26905 0.27546 0.29243 0.31246 0.31661 Eigenvalues --- 0.32811 0.32927 0.33070 0.33240 0.33393 Eigenvalues --- 0.33460 0.33571 0.33647 0.33991 0.34083 Eigenvalues --- 0.34177 0.44168 0.48726 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.74275 0.58544 0.14465 -0.10180 0.07800 D35 D36 D34 R5 A39 1 -0.07716 -0.07236 -0.07130 -0.06717 0.06411 RFO step: Lambda0=2.127300419D-10 Lambda=-1.28948369D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092072 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05708 0.00000 0.00000 0.00001 0.00001 2.05709 R2 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.87878 0.00000 0.00000 -0.00001 -0.00001 2.87877 R5 2.94928 -0.00002 0.00000 -0.00011 -0.00011 2.94916 R6 2.86723 0.00000 0.00000 0.00000 0.00000 2.86723 R7 2.70392 0.00001 0.00000 0.00002 0.00002 2.70395 R8 2.45872 0.00001 0.00000 0.00013 0.00013 2.45886 R9 2.85629 0.00000 0.00000 0.00004 0.00004 2.85633 R10 2.60154 -0.00002 0.00000 -0.00009 -0.00009 2.60145 R11 2.42697 0.00000 0.00000 0.00010 0.00010 2.42707 R12 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.89095 -0.00001 0.00000 -0.00001 -0.00001 2.89094 R15 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R16 2.05876 0.00000 0.00000 0.00000 0.00000 2.05877 R17 2.05639 0.00000 0.00000 0.00001 0.00001 2.05639 R18 2.05567 0.00001 0.00000 0.00003 0.00003 2.05570 R19 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R20 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R21 2.63693 0.00001 0.00000 0.00008 0.00008 2.63701 R22 2.69212 0.00000 0.00000 0.00005 0.00005 2.69217 R23 1.82025 0.00000 0.00000 0.00000 0.00000 1.82025 A1 1.89961 0.00000 0.00000 -0.00001 -0.00001 1.89961 A2 1.89894 0.00000 0.00000 0.00001 0.00001 1.89895 A3 1.93499 0.00000 0.00000 -0.00007 -0.00007 1.93492 A4 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A5 1.94015 0.00000 0.00000 0.00008 0.00008 1.94023 A6 1.89305 0.00000 0.00000 -0.00002 -0.00002 1.89303 A7 1.95189 0.00001 0.00000 0.00005 0.00005 1.95194 A8 1.94277 0.00000 0.00000 0.00003 0.00003 1.94280 A9 1.93933 0.00000 0.00000 0.00003 0.00003 1.93936 A10 2.01853 -0.00002 0.00000 -0.00014 -0.00014 2.01839 A11 1.74652 0.00000 0.00000 -0.00010 -0.00010 1.74643 A12 1.85208 0.00001 0.00000 0.00013 0.00013 1.85222 A13 1.53932 0.00001 0.00000 -0.00005 -0.00005 1.53927 A14 2.08576 -0.00003 0.00000 -0.00017 -0.00017 2.08559 A15 1.91030 0.00001 0.00000 0.00005 0.00005 1.91035 A16 1.85134 0.00000 0.00000 -0.00027 -0.00027 1.85107 A17 1.97570 0.00000 0.00000 0.00036 0.00036 1.97606 A18 2.03830 0.00002 0.00000 0.00008 0.00008 2.03838 A19 2.32066 -0.00001 0.00000 -0.00015 -0.00015 2.32051 A20 1.89061 0.00000 0.00000 0.00000 0.00000 1.89060 A21 1.86286 0.00000 0.00000 -0.00005 -0.00005 1.86280 A22 2.00291 0.00000 0.00000 0.00007 0.00007 2.00298 A23 1.86022 0.00000 0.00000 -0.00001 -0.00001 1.86021 A24 1.90138 0.00001 0.00000 0.00004 0.00004 1.90143 A25 1.94002 -0.00001 0.00000 -0.00005 -0.00005 1.93997 A26 1.95747 -0.00001 0.00000 -0.00003 -0.00003 1.95744 A27 1.91219 0.00000 0.00000 -0.00001 -0.00001 1.91218 A28 1.93695 0.00000 0.00000 0.00004 0.00004 1.93699 A29 1.88222 0.00000 0.00000 -0.00003 -0.00003 1.88219 A30 1.88738 0.00000 0.00000 0.00003 0.00003 1.88741 A31 1.88542 0.00000 0.00000 0.00000 0.00000 1.88541 A32 1.94545 -0.00001 0.00000 -0.00014 -0.00014 1.94530 A33 1.92120 0.00000 0.00000 -0.00008 -0.00008 1.92111 A34 1.90811 0.00000 0.00000 0.00014 0.00014 1.90825 A35 1.90589 0.00000 0.00000 -0.00011 -0.00011 1.90578 A36 1.89176 0.00001 0.00000 0.00020 0.00020 1.89196 A37 1.89039 0.00000 0.00000 0.00000 0.00000 1.89038 A38 1.83471 0.00000 0.00000 -0.00004 -0.00004 1.83467 A39 1.62191 -0.00001 0.00000 0.00001 0.00001 1.62192 A40 1.92788 -0.00001 0.00000 -0.00005 -0.00005 1.92783 A41 1.75629 0.00000 0.00000 -0.00007 -0.00007 1.75622 D1 -1.20894 0.00000 0.00000 -0.00100 -0.00100 -1.20994 D2 1.07861 -0.00001 0.00000 -0.00112 -0.00112 1.07749 D3 3.13879 0.00000 0.00000 -0.00092 -0.00092 3.13787 D4 0.90654 0.00000 0.00000 -0.00100 -0.00100 0.90555 D5 -3.08909 -0.00001 0.00000 -0.00112 -0.00112 -3.09021 D6 -1.02891 0.00000 0.00000 -0.00092 -0.00092 -1.02983 D7 2.99032 0.00000 0.00000 -0.00096 -0.00096 2.98936 D8 -1.00531 -0.00001 0.00000 -0.00108 -0.00108 -1.00639 D9 1.05487 0.00000 0.00000 -0.00088 -0.00088 1.05399 D10 -1.45700 0.00000 0.00000 0.00059 0.00059 -1.45641 D11 2.95020 0.00001 0.00000 0.00095 0.00095 2.95115 D12 0.53281 0.00000 0.00000 0.00096 0.00096 0.53377 D13 2.57796 0.00000 0.00000 0.00062 0.00062 2.57858 D14 0.70197 0.00001 0.00000 0.00099 0.00099 0.70295 D15 -1.71542 0.00000 0.00000 0.00100 0.00100 -1.71442 D16 0.59778 0.00000 0.00000 0.00058 0.00058 0.59836 D17 -1.27821 0.00000 0.00000 0.00095 0.00095 -1.27726 D18 2.58759 0.00000 0.00000 0.00095 0.00095 2.58855 D19 3.05715 0.00001 0.00000 -0.00052 -0.00052 3.05662 D20 -1.10845 0.00000 0.00000 -0.00081 -0.00081 -1.10926 D21 0.96604 0.00000 0.00000 -0.00078 -0.00078 0.96526 D22 -0.97334 0.00001 0.00000 -0.00055 -0.00055 -0.97389 D23 1.14424 0.00000 0.00000 -0.00084 -0.00084 1.14341 D24 -3.06445 0.00000 0.00000 -0.00080 -0.00080 -3.06526 D25 0.94506 0.00001 0.00000 -0.00065 -0.00065 0.94440 D26 3.06265 0.00000 0.00000 -0.00094 -0.00094 3.06170 D27 -1.14605 0.00000 0.00000 -0.00091 -0.00091 -1.14696 D28 1.24639 0.00000 0.00000 -0.00030 -0.00030 1.24609 D29 -0.81769 -0.00001 0.00000 -0.00031 -0.00031 -0.81800 D30 -2.92249 0.00001 0.00000 -0.00017 -0.00017 -2.92266 D31 -0.29461 0.00000 0.00000 -0.00095 -0.00095 -0.29556 D32 1.80409 -0.00002 0.00000 -0.00118 -0.00118 1.80291 D33 -2.22191 -0.00001 0.00000 -0.00103 -0.00103 -2.22294 D34 2.63724 0.00000 0.00000 0.00035 0.00035 2.63760 D35 0.64014 0.00000 0.00000 0.00040 0.00040 0.64054 D36 -1.51739 0.00001 0.00000 0.00045 0.00045 -1.51694 D37 0.94069 0.00000 0.00000 0.00064 0.00064 0.94133 D38 -1.05641 0.00001 0.00000 0.00068 0.00068 -1.05573 D39 3.06924 0.00001 0.00000 0.00074 0.00074 3.06998 D40 -1.27949 0.00000 0.00000 0.00032 0.00032 -1.27917 D41 3.00659 0.00000 0.00000 0.00036 0.00036 3.00696 D42 0.84906 0.00001 0.00000 0.00042 0.00042 0.84948 D43 -3.10116 -0.00001 0.00000 -0.00002 -0.00002 -3.10118 D44 -1.41505 0.00001 0.00000 0.00009 0.00009 -1.41496 D45 0.74268 0.00001 0.00000 0.00010 0.00010 0.74278 D46 -0.17587 -0.00001 0.00000 0.00080 0.00080 -0.17507 D47 1.05477 0.00000 0.00000 0.00031 0.00031 1.05508 D48 -3.13890 -0.00001 0.00000 0.00025 0.00025 -3.13866 D49 -1.05835 0.00000 0.00000 0.00026 0.00026 -1.05809 D50 -3.10573 0.00000 0.00000 0.00038 0.00038 -3.10535 D51 -1.01622 0.00000 0.00000 0.00032 0.00032 -1.01590 D52 1.06433 0.00000 0.00000 0.00034 0.00034 1.06467 D53 -1.06105 0.00000 0.00000 0.00036 0.00036 -1.06069 D54 1.02846 0.00000 0.00000 0.00030 0.00030 1.02876 D55 3.10901 0.00000 0.00000 0.00032 0.00032 3.10933 D56 0.60379 0.00001 0.00000 -0.00014 -0.00014 0.60365 D57 1.94413 0.00000 0.00000 0.00147 0.00147 1.94561 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003519 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-6.436777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700123 -0.818147 -1.233506 2 1 0 -1.167296 -0.883338 -2.180515 3 1 0 -1.707081 -1.799621 -0.766382 4 1 0 -2.728822 -0.518303 -1.429395 5 6 0 -1.060192 0.220662 -0.321340 6 6 0 0.341923 -0.238477 0.187416 7 1 0 -0.263281 -0.911137 1.122457 8 6 0 1.236939 0.751479 0.897046 9 1 0 1.869318 0.202995 1.594024 10 1 0 0.587138 1.386008 1.499787 11 6 0 2.124618 1.588716 -0.025674 12 1 0 1.542137 2.188120 -0.722448 13 1 0 2.733083 2.267524 0.570894 14 1 0 2.794811 0.954428 -0.602468 15 6 0 -1.113345 1.605174 -0.939736 16 1 0 -0.734650 2.361400 -0.255567 17 1 0 -0.527698 1.627277 -1.857571 18 1 0 -2.145760 1.850651 -1.186458 19 8 0 -1.759482 0.314337 0.923490 20 8 0 -1.453714 -0.865837 1.602427 21 8 0 0.933975 -1.040727 -0.761782 22 8 0 2.193827 -1.515931 -0.296440 23 1 0 2.000385 -2.453060 -0.186028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088568 0.000000 3 H 1.086989 1.769382 0.000000 4 H 1.089267 1.770819 1.767856 0.000000 5 C 1.523379 2.164906 2.167503 2.134990 0.000000 6 C 2.554406 2.881091 2.746875 3.481646 1.560630 7 H 2.761109 3.424564 2.538046 3.570037 2.000147 8 C 3.953392 4.233716 4.235842 4.769899 2.653873 9 H 4.666751 4.964704 4.729970 5.550155 3.500137 10 H 4.190556 4.666111 4.532902 4.816856 2.718131 11 C 4.677658 4.646620 5.168306 5.474106 3.478793 12 H 4.450963 4.347510 5.144067 5.105448 3.286928 13 H 5.694782 5.719365 6.168066 6.449372 4.401666 14 H 4.872849 4.643911 5.280027 5.776095 3.934271 15 C 2.510596 2.781211 3.460520 2.712690 1.517271 16 H 3.463816 3.797490 4.303562 3.694223 2.166348 17 H 2.782829 2.610856 3.784873 3.103514 2.149912 18 H 2.706157 3.069240 3.700458 2.451718 2.140970 19 O 2.436939 3.379342 2.706885 2.677494 1.430868 20 O 2.847018 3.793809 2.558789 3.307359 2.244153 21 O 2.685244 2.540259 2.747930 3.759617 2.400373 22 O 4.065445 3.904748 3.939342 5.148915 3.688498 23 H 4.178984 4.059089 3.809081 5.258769 4.066230 6 7 8 9 10 6 C 0.000000 7 H 1.301171 0.000000 8 C 1.511502 2.250725 0.000000 9 H 2.122823 2.451865 1.089273 0.000000 10 H 2.102713 2.478401 1.090031 1.747108 0.000000 11 C 2.561648 3.642737 1.529821 2.146817 2.175309 12 H 2.856001 4.033436 2.186285 3.068193 2.548281 13 H 3.484931 4.402989 2.154812 2.460725 2.498998 14 H 2.839648 3.975881 2.171795 2.499153 3.078889 15 C 2.605249 3.362599 3.102643 4.157201 2.981769 16 H 2.848614 3.581988 2.794195 3.854912 2.404118 17 H 2.901594 3.923523 3.386573 4.437090 3.545832 18 H 3.527116 4.062301 4.122113 5.154290 3.860122 19 O 2.294190 1.944220 3.028255 3.691910 2.643335 20 O 2.370685 1.284350 3.217591 3.490704 3.040793 21 O 1.376629 2.236196 2.460792 2.823390 3.335272 22 O 2.301208 2.901108 2.735177 2.575629 3.772153 23 H 2.791834 3.035431 3.467703 3.200061 4.424668 11 12 13 14 15 11 C 0.000000 12 H 1.088146 0.000000 13 H 1.089452 1.759940 0.000000 14 H 1.088196 1.762266 1.762047 0.000000 15 C 3.364548 2.727384 4.185178 3.976292 0.000000 16 H 2.970741 2.330615 3.566093 3.815365 1.087830 17 H 3.223679 2.426369 4.115829 3.614841 1.088987 18 H 4.433075 3.732261 5.202420 5.055047 1.089500 19 O 4.196568 4.137736 4.911456 4.845600 2.356981 20 O 4.634652 4.868966 5.330224 5.121025 3.561508 21 O 2.978834 3.285858 3.994664 2.732899 3.350221 22 O 3.117200 3.784994 3.918878 2.560763 4.592659 23 H 4.046862 4.694495 4.836702 3.523564 5.170362 16 17 18 19 20 16 H 0.000000 17 H 1.774312 0.000000 18 H 1.765971 1.765903 0.000000 19 O 2.575058 3.312914 2.638438 0.000000 20 O 3.792658 4.364025 3.954253 1.395443 0.000000 21 O 3.822961 3.233494 4.245607 3.454135 3.364689 22 O 4.859151 4.441124 5.563993 4.524020 4.163277 23 H 5.537533 5.082755 6.059150 4.798553 4.201030 21 22 23 21 O 0.000000 22 O 1.424636 0.000000 23 H 1.861023 0.963234 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697332 -0.825363 -1.226778 2 1 0 -1.153846 -0.906345 -2.166482 3 1 0 -1.715579 -1.800416 -0.746692 4 1 0 -2.721872 -0.522248 -1.438772 5 6 0 -1.061983 0.221897 -0.321096 6 6 0 0.331330 -0.238447 0.210249 7 1 0 -0.288760 -0.894982 1.146995 8 6 0 1.223826 0.755772 0.917086 9 1 0 1.844736 0.213062 1.628741 10 1 0 0.570782 1.402081 1.503590 11 6 0 2.127198 1.575401 -0.006211 12 1 0 1.556481 2.168741 -0.717753 13 1 0 2.732646 2.258642 0.588364 14 1 0 2.800329 0.929566 -0.566533 15 6 0 -1.099682 1.598260 -0.958526 16 1 0 -0.724551 2.361412 -0.280108 17 1 0 -0.503205 1.604650 -1.869605 18 1 0 -2.127663 1.846353 -1.220663 19 8 0 -1.775237 0.336320 0.914038 20 8 0 -1.484444 -0.836371 1.612248 21 8 0 0.929694 -1.056780 -0.721095 22 8 0 2.181171 -1.532951 -0.234621 23 1 0 1.980898 -2.467379 -0.113982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598962 1.0532833 0.9428638 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.0068576714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.9905753747 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 -0.000003 0.000007 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130312513 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003540 -0.000001069 -0.000001094 2 1 -0.000000761 0.000000130 0.000000094 3 1 -0.000000042 0.000000368 0.000000112 4 1 0.000000270 0.000000209 -0.000000083 5 6 -0.000005690 -0.000000027 0.000006137 6 6 0.000003279 -0.000000584 -0.000004982 7 1 -0.000004672 -0.000003760 0.000000627 8 6 0.000003298 -0.000000493 -0.000000007 9 1 0.000001769 0.000000196 0.000000060 10 1 0.000000559 -0.000002042 0.000000416 11 6 0.000003387 0.000001170 -0.000002148 12 1 0.000005125 -0.000000706 0.000001889 13 1 -0.000000007 -0.000000532 0.000000354 14 1 -0.000001176 -0.000000827 0.000000079 15 6 0.000002799 -0.000000045 0.000003149 16 1 -0.000008296 -0.000000015 -0.000002387 17 1 -0.000004483 -0.000000326 -0.000002117 18 1 -0.000000977 0.000001539 0.000006465 19 8 0.000000307 -0.000006705 -0.000003676 20 8 0.000007674 0.000006350 -0.000008706 21 8 -0.000005708 0.000005609 0.000008859 22 8 -0.000002069 0.000001051 -0.000002109 23 1 0.000001871 0.000000508 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008859 RMS 0.000003362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017678 RMS 0.000004451 Search for a saddle point. Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08729 0.00126 0.00204 0.00350 0.00397 Eigenvalues --- 0.00474 0.00701 0.01187 0.01506 0.02775 Eigenvalues --- 0.03126 0.03406 0.03786 0.03817 0.04317 Eigenvalues --- 0.04431 0.04432 0.04478 0.04624 0.04647 Eigenvalues --- 0.05807 0.06524 0.07250 0.07498 0.09617 Eigenvalues --- 0.10593 0.11825 0.11909 0.12016 0.12349 Eigenvalues --- 0.13600 0.14163 0.14294 0.14827 0.15123 Eigenvalues --- 0.15834 0.16370 0.17448 0.17896 0.19696 Eigenvalues --- 0.21356 0.22374 0.24407 0.25570 0.26049 Eigenvalues --- 0.26919 0.27547 0.29256 0.31281 0.31666 Eigenvalues --- 0.32812 0.32928 0.33070 0.33240 0.33393 Eigenvalues --- 0.33461 0.33572 0.33647 0.33992 0.34085 Eigenvalues --- 0.34177 0.44189 0.48727 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.74260 0.58557 0.14456 -0.10205 0.07785 D35 D36 D34 R5 A39 1 -0.07649 -0.07173 -0.07068 -0.06722 0.06418 RFO step: Lambda0=3.626269771D-10 Lambda=-2.30833836D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028821 RMS(Int)= 0.00000004 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 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R2 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.87877 0.00000 0.00000 0.00001 0.00001 2.87878 R5 2.94916 0.00001 0.00000 0.00004 0.00004 2.94920 R6 2.86723 0.00000 0.00000 0.00000 0.00000 2.86722 R7 2.70395 -0.00001 0.00000 -0.00002 -0.00002 2.70393 R8 2.45886 0.00000 0.00000 -0.00008 -0.00008 2.45877 R9 2.85633 0.00001 0.00000 0.00000 0.00000 2.85633 R10 2.60145 -0.00001 0.00000 -0.00001 -0.00001 2.60144 R11 2.42707 -0.00001 0.00000 0.00002 0.00002 2.42709 R12 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.89094 0.00000 0.00000 0.00000 0.00000 2.89094 R15 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R16 2.05877 0.00000 0.00000 0.00000 0.00000 2.05876 R17 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R18 2.05570 0.00000 0.00000 -0.00001 -0.00001 2.05569 R19 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R20 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R21 2.63701 -0.00001 0.00000 -0.00004 -0.00004 2.63697 R22 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R23 1.82025 0.00000 0.00000 0.00000 0.00000 1.82025 A1 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A2 1.89895 0.00000 0.00000 -0.00001 -0.00001 1.89894 A3 1.93492 0.00000 0.00000 0.00001 0.00001 1.93494 A4 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A5 1.94023 0.00000 0.00000 -0.00001 -0.00001 1.94022 A6 1.89303 0.00000 0.00000 0.00000 0.00000 1.89303 A7 1.95194 -0.00001 0.00000 -0.00003 -0.00003 1.95191 A8 1.94280 0.00000 0.00000 -0.00001 -0.00001 1.94279 A9 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A10 2.01839 0.00001 0.00000 0.00007 0.00007 2.01846 A11 1.74643 0.00000 0.00000 0.00002 0.00002 1.74645 A12 1.85222 0.00000 0.00000 -0.00005 -0.00005 1.85217 A13 1.53927 -0.00001 0.00000 0.00001 0.00001 1.53928 A14 2.08559 0.00002 0.00000 0.00006 0.00006 2.08566 A15 1.91035 0.00000 0.00000 -0.00001 -0.00001 1.91034 A16 1.85107 0.00000 0.00000 0.00008 0.00008 1.85115 A17 1.97606 0.00000 0.00000 -0.00012 -0.00012 1.97594 A18 2.03838 -0.00001 0.00000 -0.00003 -0.00003 2.03835 A19 2.32051 0.00000 0.00000 0.00002 0.00002 2.32053 A20 1.89060 0.00000 0.00000 0.00000 0.00000 1.89061 A21 1.86280 0.00000 0.00000 0.00001 0.00001 1.86282 A22 2.00298 0.00001 0.00000 -0.00002 -0.00002 2.00296 A23 1.86021 0.00000 0.00000 -0.00001 -0.00001 1.86019 A24 1.90143 -0.00001 0.00000 -0.00002 -0.00002 1.90141 A25 1.93997 0.00000 0.00000 0.00003 0.00003 1.94000 A26 1.95744 0.00001 0.00000 0.00002 0.00002 1.95746 A27 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A28 1.93699 0.00000 0.00000 -0.00003 -0.00003 1.93696 A29 1.88219 0.00000 0.00000 0.00001 0.00001 1.88219 A30 1.88741 0.00000 0.00000 -0.00001 -0.00001 1.88740 A31 1.88541 0.00000 0.00000 0.00001 0.00001 1.88542 A32 1.94530 0.00001 0.00000 0.00006 0.00006 1.94536 A33 1.92111 0.00000 0.00000 0.00004 0.00004 1.92115 A34 1.90825 0.00000 0.00000 -0.00007 -0.00007 1.90819 A35 1.90578 0.00000 0.00000 0.00004 0.00004 1.90583 A36 1.89196 0.00000 0.00000 -0.00008 -0.00008 1.89189 A37 1.89038 0.00000 0.00000 0.00000 0.00000 1.89039 A38 1.83467 0.00000 0.00000 0.00001 0.00001 1.83469 A39 1.62192 0.00001 0.00000 0.00001 0.00001 1.62193 A40 1.92783 0.00000 0.00000 -0.00001 -0.00001 1.92782 A41 1.75622 0.00000 0.00000 0.00002 0.00002 1.75624 D1 -1.20994 0.00000 0.00000 0.00015 0.00015 -1.20979 D2 1.07749 0.00000 0.00000 0.00020 0.00020 1.07770 D3 3.13787 0.00000 0.00000 0.00014 0.00014 3.13801 D4 0.90555 0.00000 0.00000 0.00015 0.00015 0.90570 D5 -3.09021 0.00000 0.00000 0.00021 0.00021 -3.09000 D6 -1.02983 0.00000 0.00000 0.00014 0.00014 -1.02969 D7 2.98936 0.00000 0.00000 0.00014 0.00014 2.98951 D8 -1.00639 0.00000 0.00000 0.00020 0.00020 -1.00619 D9 1.05399 0.00000 0.00000 0.00014 0.00014 1.05412 D10 -1.45641 0.00000 0.00000 -0.00010 -0.00010 -1.45651 D11 2.95115 0.00000 0.00000 -0.00020 -0.00020 2.95095 D12 0.53377 0.00000 0.00000 -0.00022 -0.00022 0.53355 D13 2.57858 0.00000 0.00000 -0.00011 -0.00011 2.57847 D14 0.70295 0.00000 0.00000 -0.00022 -0.00022 0.70274 D15 -1.71442 0.00000 0.00000 -0.00023 -0.00023 -1.71466 D16 0.59836 0.00000 0.00000 -0.00010 -0.00010 0.59827 D17 -1.27726 0.00000 0.00000 -0.00020 -0.00020 -1.27746 D18 2.58855 0.00000 0.00000 -0.00022 -0.00022 2.58833 D19 3.05662 0.00000 0.00000 0.00041 0.00041 3.05703 D20 -1.10926 0.00000 0.00000 0.00053 0.00053 -1.10873 D21 0.96526 0.00000 0.00000 0.00051 0.00051 0.96577 D22 -0.97389 0.00000 0.00000 0.00042 0.00042 -0.97348 D23 1.14341 0.00000 0.00000 0.00054 0.00054 1.14394 D24 -3.06526 0.00000 0.00000 0.00052 0.00052 -3.06474 D25 0.94440 0.00000 0.00000 0.00045 0.00045 0.94485 D26 3.06170 0.00000 0.00000 0.00057 0.00057 3.06227 D27 -1.14696 0.00000 0.00000 0.00055 0.00055 -1.14641 D28 1.24609 0.00000 0.00000 0.00005 0.00005 1.24614 D29 -0.81800 0.00000 0.00000 0.00008 0.00008 -0.81793 D30 -2.92266 -0.00001 0.00000 0.00001 0.00001 -2.92265 D31 -0.29556 0.00000 0.00000 0.00013 0.00013 -0.29543 D32 1.80291 0.00001 0.00000 0.00022 0.00022 1.80313 D33 -2.22294 0.00000 0.00000 0.00015 0.00015 -2.22278 D34 2.63760 0.00000 0.00000 -0.00020 -0.00020 2.63740 D35 0.64054 0.00000 0.00000 -0.00020 -0.00020 0.64034 D36 -1.51694 -0.00001 0.00000 -0.00023 -0.00023 -1.51717 D37 0.94133 0.00000 0.00000 -0.00029 -0.00029 0.94104 D38 -1.05573 0.00000 0.00000 -0.00028 -0.00028 -1.05601 D39 3.06998 -0.00001 0.00000 -0.00032 -0.00032 3.06966 D40 -1.27917 0.00000 0.00000 -0.00017 -0.00017 -1.27934 D41 3.00696 0.00000 0.00000 -0.00016 -0.00016 3.00679 D42 0.84948 0.00000 0.00000 -0.00020 -0.00020 0.84928 D43 -3.10118 0.00001 0.00000 0.00010 0.00010 -3.10107 D44 -1.41496 0.00000 0.00000 0.00007 0.00007 -1.41490 D45 0.74278 -0.00001 0.00000 0.00004 0.00004 0.74282 D46 -0.17507 0.00001 0.00000 -0.00009 -0.00009 -0.17516 D47 1.05508 0.00000 0.00000 -0.00004 -0.00004 1.05504 D48 -3.13866 0.00000 0.00000 -0.00001 -0.00001 -3.13867 D49 -1.05809 0.00000 0.00000 -0.00002 -0.00002 -1.05811 D50 -3.10535 0.00000 0.00000 -0.00006 -0.00006 -3.10540 D51 -1.01590 0.00000 0.00000 -0.00003 -0.00003 -1.01593 D52 1.06467 0.00000 0.00000 -0.00004 -0.00004 1.06463 D53 -1.06069 0.00000 0.00000 -0.00006 -0.00006 -1.06075 D54 1.02876 0.00000 0.00000 -0.00004 -0.00004 1.02872 D55 3.10933 0.00000 0.00000 -0.00005 -0.00005 3.10928 D56 0.60365 0.00000 0.00000 0.00000 0.00000 0.60364 D57 1.94561 0.00000 0.00000 -0.00021 -0.00021 1.94540 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.136038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5234 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5606 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5173 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4309 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3012 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5115 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3766 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2843 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0893 -DE/DX = 0.0 ! ! R13 R(8,10) 1.09 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5298 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0881 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,17) 1.089 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3954 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4246 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9632 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8394 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8018 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.863 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6501 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.167 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.4626 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.8381 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.3143 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.1169 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.6453 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.0629 -DE/DX = 0.0 ! ! A12 A(15,5,19) 106.1242 -DE/DX = 0.0 ! ! A13 A(5,6,7) 88.1936 -DE/DX = 0.0 ! ! A14 A(5,6,8) 119.4956 -DE/DX = 0.0 ! ! A15 A(5,6,21) 109.4549 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.0587 -DE/DX = 0.0 ! ! A17 A(7,6,21) 113.2198 -DE/DX = 0.0 ! ! A18 A(8,6,21) 116.7907 -DE/DX = 0.0 ! ! A19 A(6,7,20) 132.9554 -DE/DX = 0.0 ! ! A20 A(6,8,9) 108.3235 -DE/DX = 0.0 ! ! A21 A(6,8,10) 106.7307 -DE/DX = 0.0 ! ! A22 A(6,8,11) 114.7622 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.582 -DE/DX = 0.0 ! ! A24 A(9,8,11) 108.9437 -DE/DX = 0.0 ! ! A25 A(10,8,11) 111.152 -DE/DX = 0.0 ! ! A26 A(8,11,12) 112.153 -DE/DX = 0.0 ! ! A27 A(8,11,13) 109.5597 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.9814 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.8413 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.1406 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.0262 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.4577 -DE/DX = 0.0 ! ! A33 A(5,15,17) 110.0717 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.3349 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.1934 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.4015 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.311 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.1191 -DE/DX = 0.0 ! ! A39 A(7,20,19) 92.9292 -DE/DX = 0.0 ! ! A40 A(6,21,22) 110.4565 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.6242 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -69.3243 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.7358 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.7868 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 51.8841 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.0559 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -59.0048 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 171.2779 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.662 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.389 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -83.4462 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 169.0884 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 30.5829 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 147.7417 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 40.2763 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -98.2292 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 34.2837 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -73.1817 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 148.3128 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 175.1316 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -63.5561 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 55.3053 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -55.8 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.5123 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.6263 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 54.1104 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 175.4227 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.716 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 71.3954 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -46.8682 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -167.4562 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) -16.9344 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 103.2991 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -127.3649 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 151.1232 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) 36.7003 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) -86.9142 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) 53.9342 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -60.4888 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 175.8968 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -73.291 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 172.286 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) 48.6716 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -177.6844 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) -81.0715 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 42.558 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) -10.0308 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 60.4515 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -179.8318 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -60.6242 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -177.9233 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -58.2066 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 61.001 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -60.7731 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 58.9437 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) 178.1512 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) 34.5863 -DE/DX = 0.0 ! ! D57 D(6,21,22,23) 111.475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700123 -0.818147 -1.233506 2 1 0 -1.167296 -0.883338 -2.180515 3 1 0 -1.707081 -1.799621 -0.766382 4 1 0 -2.728822 -0.518303 -1.429395 5 6 0 -1.060192 0.220662 -0.321340 6 6 0 0.341923 -0.238477 0.187416 7 1 0 -0.263281 -0.911137 1.122457 8 6 0 1.236939 0.751479 0.897046 9 1 0 1.869318 0.202995 1.594024 10 1 0 0.587138 1.386008 1.499787 11 6 0 2.124618 1.588716 -0.025674 12 1 0 1.542137 2.188120 -0.722448 13 1 0 2.733083 2.267524 0.570894 14 1 0 2.794811 0.954428 -0.602468 15 6 0 -1.113345 1.605174 -0.939736 16 1 0 -0.734650 2.361400 -0.255567 17 1 0 -0.527698 1.627277 -1.857571 18 1 0 -2.145760 1.850651 -1.186458 19 8 0 -1.759482 0.314337 0.923490 20 8 0 -1.453714 -0.865837 1.602427 21 8 0 0.933975 -1.040727 -0.761782 22 8 0 2.193827 -1.515931 -0.296440 23 1 0 2.000385 -2.453060 -0.186028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088568 0.000000 3 H 1.086989 1.769382 0.000000 4 H 1.089267 1.770819 1.767856 0.000000 5 C 1.523379 2.164906 2.167503 2.134990 0.000000 6 C 2.554406 2.881091 2.746875 3.481646 1.560630 7 H 2.761109 3.424564 2.538046 3.570037 2.000147 8 C 3.953392 4.233716 4.235842 4.769899 2.653873 9 H 4.666751 4.964704 4.729970 5.550155 3.500137 10 H 4.190556 4.666111 4.532902 4.816856 2.718131 11 C 4.677658 4.646620 5.168306 5.474106 3.478793 12 H 4.450963 4.347510 5.144067 5.105448 3.286928 13 H 5.694782 5.719365 6.168066 6.449372 4.401666 14 H 4.872849 4.643911 5.280027 5.776095 3.934271 15 C 2.510596 2.781211 3.460520 2.712690 1.517271 16 H 3.463816 3.797490 4.303562 3.694223 2.166348 17 H 2.782829 2.610856 3.784873 3.103514 2.149912 18 H 2.706157 3.069240 3.700458 2.451718 2.140970 19 O 2.436939 3.379342 2.706885 2.677494 1.430868 20 O 2.847018 3.793809 2.558789 3.307359 2.244153 21 O 2.685244 2.540259 2.747930 3.759617 2.400373 22 O 4.065445 3.904748 3.939342 5.148915 3.688498 23 H 4.178984 4.059089 3.809081 5.258769 4.066230 6 7 8 9 10 6 C 0.000000 7 H 1.301171 0.000000 8 C 1.511502 2.250725 0.000000 9 H 2.122823 2.451865 1.089273 0.000000 10 H 2.102713 2.478401 1.090031 1.747108 0.000000 11 C 2.561648 3.642737 1.529821 2.146817 2.175309 12 H 2.856001 4.033436 2.186285 3.068193 2.548281 13 H 3.484931 4.402989 2.154812 2.460725 2.498998 14 H 2.839648 3.975881 2.171795 2.499153 3.078889 15 C 2.605249 3.362599 3.102643 4.157201 2.981769 16 H 2.848614 3.581988 2.794195 3.854912 2.404118 17 H 2.901594 3.923523 3.386573 4.437090 3.545832 18 H 3.527116 4.062301 4.122113 5.154290 3.860122 19 O 2.294190 1.944220 3.028255 3.691910 2.643335 20 O 2.370685 1.284350 3.217591 3.490704 3.040793 21 O 1.376629 2.236196 2.460792 2.823390 3.335272 22 O 2.301208 2.901108 2.735177 2.575629 3.772153 23 H 2.791834 3.035431 3.467703 3.200061 4.424668 11 12 13 14 15 11 C 0.000000 12 H 1.088146 0.000000 13 H 1.089452 1.759940 0.000000 14 H 1.088196 1.762266 1.762047 0.000000 15 C 3.364548 2.727384 4.185178 3.976292 0.000000 16 H 2.970741 2.330615 3.566093 3.815365 1.087830 17 H 3.223679 2.426369 4.115829 3.614841 1.088987 18 H 4.433075 3.732261 5.202420 5.055047 1.089500 19 O 4.196568 4.137736 4.911456 4.845600 2.356981 20 O 4.634652 4.868966 5.330224 5.121025 3.561508 21 O 2.978834 3.285858 3.994664 2.732899 3.350221 22 O 3.117200 3.784994 3.918878 2.560763 4.592659 23 H 4.046862 4.694495 4.836702 3.523564 5.170362 16 17 18 19 20 16 H 0.000000 17 H 1.774312 0.000000 18 H 1.765971 1.765903 0.000000 19 O 2.575058 3.312914 2.638438 0.000000 20 O 3.792658 4.364025 3.954253 1.395443 0.000000 21 O 3.822961 3.233494 4.245607 3.454135 3.364689 22 O 4.859151 4.441124 5.563993 4.524020 4.163277 23 H 5.537533 5.082755 6.059150 4.798553 4.201030 21 22 23 21 O 0.000000 22 O 1.424636 0.000000 23 H 1.861023 0.963234 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697332 -0.825363 -1.226778 2 1 0 -1.153846 -0.906345 -2.166482 3 1 0 -1.715579 -1.800416 -0.746692 4 1 0 -2.721872 -0.522248 -1.438772 5 6 0 -1.061983 0.221897 -0.321096 6 6 0 0.331330 -0.238447 0.210249 7 1 0 -0.288760 -0.894982 1.146995 8 6 0 1.223826 0.755772 0.917086 9 1 0 1.844736 0.213062 1.628741 10 1 0 0.570782 1.402081 1.503590 11 6 0 2.127198 1.575401 -0.006211 12 1 0 1.556481 2.168741 -0.717753 13 1 0 2.732646 2.258642 0.588364 14 1 0 2.800329 0.929566 -0.566533 15 6 0 -1.099682 1.598260 -0.958526 16 1 0 -0.724551 2.361412 -0.280108 17 1 0 -0.503205 1.604650 -1.869605 18 1 0 -2.127663 1.846353 -1.220663 19 8 0 -1.775237 0.336320 0.914038 20 8 0 -1.484444 -0.836371 1.612248 21 8 0 0.929694 -1.056780 -0.721095 22 8 0 2.181171 -1.532951 -0.234621 23 1 0 1.980898 -2.467379 -0.113982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598962 1.0532833 0.9428638 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35534 -19.33778 -19.31194 -19.30184 -10.37190 Alpha occ. eigenvalues -- -10.36772 -10.29815 -10.28845 -10.28174 -10.27792 Alpha occ. eigenvalues -- -1.27588 -1.24108 -1.06086 -0.98505 -0.89978 Alpha occ. eigenvalues -- -0.86891 -0.80366 -0.79656 -0.72197 -0.67673 Alpha occ. eigenvalues -- -0.63811 -0.62401 -0.60738 -0.56938 -0.55903 Alpha occ. eigenvalues -- -0.54589 -0.53332 -0.51617 -0.49579 -0.49549 Alpha occ. eigenvalues -- -0.48039 -0.47133 -0.46589 -0.45140 -0.44802 Alpha occ. eigenvalues -- -0.43596 -0.42642 -0.41350 -0.39949 -0.33185 Alpha occ. eigenvalues -- -0.30957 Alpha virt. eigenvalues -- 0.02530 0.03305 0.03575 0.04378 0.04799 Alpha virt. eigenvalues -- 0.05320 0.05713 0.05963 0.06688 0.07359 Alpha virt. eigenvalues -- 0.07668 0.07983 0.08259 0.09257 0.09738 Alpha virt. eigenvalues -- 0.10213 0.11144 0.11237 0.11994 0.12792 Alpha virt. eigenvalues -- 0.12859 0.13019 0.13306 0.13860 0.14173 Alpha virt. eigenvalues -- 0.14521 0.14903 0.15001 0.15579 0.15827 Alpha virt. eigenvalues -- 0.16538 0.16854 0.17421 0.17483 0.18150 Alpha virt. eigenvalues -- 0.18930 0.19116 0.19582 0.20674 0.20766 Alpha virt. eigenvalues -- 0.21558 0.21784 0.22025 0.22840 0.23676 Alpha virt. eigenvalues -- 0.23801 0.24115 0.24952 0.25369 0.25752 Alpha virt. eigenvalues -- 0.25925 0.26876 0.27009 0.27405 0.27684 Alpha virt. eigenvalues -- 0.28024 0.29102 0.29290 0.29763 0.30219 Alpha virt. eigenvalues -- 0.30387 0.30545 0.31316 0.31638 0.31945 Alpha virt. eigenvalues -- 0.32596 0.33492 0.33755 0.34260 0.34419 Alpha virt. eigenvalues -- 0.35433 0.35628 0.36359 0.36491 0.36672 Alpha virt. eigenvalues -- 0.37420 0.37975 0.38444 0.38976 0.39211 Alpha virt. eigenvalues -- 0.39948 0.40329 0.40625 0.40799 0.41121 Alpha virt. eigenvalues -- 0.41563 0.42161 0.42364 0.42717 0.43249 Alpha virt. eigenvalues -- 0.43718 0.43907 0.44454 0.44622 0.45038 Alpha virt. eigenvalues -- 0.45207 0.46087 0.46667 0.46856 0.47419 Alpha virt. eigenvalues -- 0.47766 0.48365 0.48490 0.48778 0.49478 Alpha virt. eigenvalues -- 0.49986 0.50896 0.51020 0.52542 0.52705 Alpha virt. eigenvalues -- 0.53083 0.53421 0.53885 0.54103 0.54517 Alpha virt. eigenvalues -- 0.55015 0.55862 0.56195 0.56245 0.57113 Alpha virt. eigenvalues -- 0.57289 0.58212 0.58558 0.58898 0.59668 Alpha virt. eigenvalues -- 0.60158 0.60492 0.61292 0.61679 0.62135 Alpha virt. eigenvalues -- 0.62540 0.63595 0.63935 0.64803 0.65383 Alpha virt. eigenvalues -- 0.65854 0.65977 0.66100 0.67187 0.68539 Alpha virt. eigenvalues -- 0.69274 0.69538 0.70680 0.71052 0.72043 Alpha virt. eigenvalues -- 0.72455 0.73181 0.73332 0.74134 0.74810 Alpha virt. eigenvalues -- 0.75337 0.75624 0.77351 0.77572 0.78178 Alpha virt. eigenvalues -- 0.78694 0.78916 0.79525 0.80869 0.81158 Alpha virt. eigenvalues -- 0.81816 0.82127 0.82681 0.83092 0.84045 Alpha virt. eigenvalues -- 0.84462 0.84914 0.85094 0.86396 0.87069 Alpha virt. eigenvalues -- 0.87133 0.87863 0.88101 0.88659 0.89243 Alpha virt. eigenvalues -- 0.89370 0.90019 0.91194 0.91965 0.92079 Alpha virt. eigenvalues -- 0.92580 0.93293 0.93782 0.94522 0.94556 Alpha virt. eigenvalues -- 0.95399 0.95718 0.96328 0.96686 0.97390 Alpha virt. eigenvalues -- 0.98217 0.98471 0.99302 0.99617 0.99963 Alpha virt. eigenvalues -- 1.01247 1.01809 1.02660 1.02923 1.03918 Alpha virt. eigenvalues -- 1.04725 1.05052 1.05703 1.05948 1.06187 Alpha virt. eigenvalues -- 1.07257 1.07670 1.08585 1.08791 1.09686 Alpha virt. eigenvalues -- 1.10332 1.11075 1.11267 1.11541 1.12794 Alpha virt. eigenvalues -- 1.12958 1.13906 1.14484 1.15464 1.16012 Alpha virt. eigenvalues -- 1.16522 1.17167 1.17457 1.17690 1.18865 Alpha virt. eigenvalues -- 1.19960 1.20439 1.20952 1.21798 1.22179 Alpha virt. eigenvalues -- 1.23011 1.23420 1.24290 1.24809 1.25909 Alpha virt. eigenvalues -- 1.26453 1.26577 1.27417 1.28243 1.29593 Alpha virt. eigenvalues -- 1.30557 1.30752 1.31701 1.31925 1.32895 Alpha virt. eigenvalues -- 1.33425 1.34225 1.34356 1.35636 1.36436 Alpha virt. eigenvalues -- 1.37231 1.38177 1.38728 1.39979 1.40551 Alpha virt. eigenvalues -- 1.41328 1.41605 1.42426 1.43227 1.43896 Alpha virt. eigenvalues -- 1.44394 1.44533 1.45801 1.45826 1.46088 Alpha virt. eigenvalues -- 1.46917 1.48165 1.48680 1.49092 1.50155 Alpha virt. eigenvalues -- 1.51307 1.52119 1.52715 1.53653 1.53963 Alpha virt. eigenvalues -- 1.54852 1.55624 1.56319 1.56512 1.57487 Alpha virt. eigenvalues -- 1.57652 1.58208 1.59099 1.59839 1.60026 Alpha virt. eigenvalues -- 1.60128 1.61394 1.62352 1.62833 1.63325 Alpha virt. eigenvalues -- 1.63838 1.64736 1.65091 1.65769 1.66262 Alpha virt. eigenvalues -- 1.66845 1.67005 1.67752 1.67850 1.68607 Alpha virt. eigenvalues -- 1.70128 1.70409 1.70602 1.71897 1.72222 Alpha virt. eigenvalues -- 1.73488 1.73767 1.74352 1.74973 1.75638 Alpha virt. eigenvalues -- 1.76423 1.76910 1.77952 1.78273 1.79268 Alpha virt. eigenvalues -- 1.79686 1.80196 1.80405 1.82182 1.82859 Alpha virt. eigenvalues -- 1.84489 1.85260 1.86549 1.87019 1.87215 Alpha virt. eigenvalues -- 1.87697 1.88546 1.89295 1.89756 1.90754 Alpha virt. eigenvalues -- 1.91405 1.93681 1.94640 1.95198 1.95370 Alpha virt. eigenvalues -- 1.96636 1.98079 1.99275 2.00171 2.00409 Alpha virt. eigenvalues -- 2.02082 2.02730 2.03394 2.03737 2.04637 Alpha virt. eigenvalues -- 2.05184 2.05796 2.06877 2.07167 2.09133 Alpha virt. eigenvalues -- 2.10413 2.11448 2.11895 2.12979 2.13739 Alpha virt. eigenvalues -- 2.14930 2.15400 2.16543 2.16767 2.17189 Alpha virt. eigenvalues -- 2.18252 2.18824 2.19907 2.20957 2.21343 Alpha virt. eigenvalues -- 2.22601 2.24294 2.24932 2.26160 2.27314 Alpha virt. eigenvalues -- 2.27856 2.29032 2.29707 2.30867 2.31808 Alpha virt. eigenvalues -- 2.33068 2.33769 2.34183 2.34876 2.36045 Alpha virt. eigenvalues -- 2.36292 2.38381 2.39475 2.40281 2.41738 Alpha virt. eigenvalues -- 2.42953 2.43449 2.44128 2.45617 2.46488 Alpha virt. eigenvalues -- 2.47992 2.50379 2.50972 2.52067 2.52800 Alpha virt. eigenvalues -- 2.55036 2.55510 2.57165 2.59285 2.60125 Alpha virt. eigenvalues -- 2.62131 2.62795 2.64531 2.65459 2.69177 Alpha virt. eigenvalues -- 2.69954 2.70656 2.73376 2.75322 2.75680 Alpha virt. eigenvalues -- 2.77364 2.78015 2.80350 2.81975 2.83206 Alpha virt. eigenvalues -- 2.85897 2.87161 2.88793 2.90038 2.92254 Alpha virt. eigenvalues -- 2.93694 2.94654 2.96333 2.98842 2.99639 Alpha virt. eigenvalues -- 3.02797 3.03705 3.04421 3.07774 3.08570 Alpha virt. eigenvalues -- 3.09797 3.13044 3.14926 3.17470 3.18889 Alpha virt. eigenvalues -- 3.20141 3.21825 3.24251 3.24917 3.26565 Alpha virt. eigenvalues -- 3.28586 3.29334 3.31011 3.31692 3.32342 Alpha virt. eigenvalues -- 3.34029 3.35626 3.36843 3.38219 3.39830 Alpha virt. eigenvalues -- 3.40658 3.42864 3.43384 3.44604 3.45680 Alpha virt. eigenvalues -- 3.46863 3.47939 3.48996 3.49051 3.50022 Alpha virt. eigenvalues -- 3.51072 3.51964 3.54089 3.55238 3.57467 Alpha virt. eigenvalues -- 3.57924 3.58599 3.58630 3.59191 3.60419 Alpha virt. eigenvalues -- 3.60654 3.62858 3.63658 3.65401 3.65883 Alpha virt. eigenvalues -- 3.65925 3.68874 3.69623 3.70446 3.71243 Alpha virt. eigenvalues -- 3.72036 3.72504 3.73608 3.74699 3.75667 Alpha virt. eigenvalues -- 3.78535 3.78740 3.79287 3.81096 3.81856 Alpha virt. eigenvalues -- 3.83333 3.84333 3.85299 3.85783 3.87264 Alpha virt. eigenvalues -- 3.88239 3.89761 3.91549 3.92119 3.93141 Alpha virt. eigenvalues -- 3.93784 3.95765 3.96785 3.97864 3.99238 Alpha virt. eigenvalues -- 4.00392 4.01412 4.02311 4.02900 4.04108 Alpha virt. eigenvalues -- 4.04770 4.06418 4.07118 4.07607 4.08692 Alpha virt. eigenvalues -- 4.09486 4.10621 4.11526 4.12480 4.14389 Alpha virt. eigenvalues -- 4.15240 4.16880 4.17630 4.19106 4.19536 Alpha virt. eigenvalues -- 4.20950 4.22146 4.22626 4.23965 4.26794 Alpha virt. eigenvalues -- 4.28005 4.29090 4.31174 4.31680 4.32558 Alpha virt. eigenvalues -- 4.34007 4.36860 4.39045 4.39478 4.41020 Alpha virt. eigenvalues -- 4.41735 4.43011 4.43651 4.44308 4.45444 Alpha virt. eigenvalues -- 4.47611 4.47925 4.48826 4.50278 4.52776 Alpha virt. eigenvalues -- 4.53669 4.54465 4.55581 4.56888 4.58810 Alpha virt. eigenvalues -- 4.60002 4.61531 4.62550 4.63873 4.64480 Alpha virt. eigenvalues -- 4.66291 4.67124 4.68633 4.69192 4.70367 Alpha virt. eigenvalues -- 4.71577 4.72793 4.75550 4.76111 4.77050 Alpha virt. eigenvalues -- 4.78991 4.79994 4.81229 4.82622 4.84639 Alpha virt. eigenvalues -- 4.85974 4.87875 4.89476 4.90390 4.90963 Alpha virt. eigenvalues -- 4.91476 4.94059 4.95927 4.97057 4.99817 Alpha virt. eigenvalues -- 5.01924 5.04016 5.04164 5.05820 5.06214 Alpha virt. eigenvalues -- 5.07442 5.08328 5.10225 5.10488 5.10896 Alpha virt. eigenvalues -- 5.13433 5.15083 5.16302 5.17936 5.19586 Alpha virt. eigenvalues -- 5.20735 5.22207 5.23116 5.23692 5.25861 Alpha virt. eigenvalues -- 5.27584 5.27790 5.28557 5.29819 5.33489 Alpha virt. eigenvalues -- 5.35309 5.36267 5.36838 5.40413 5.43058 Alpha virt. eigenvalues -- 5.43907 5.44528 5.46066 5.47227 5.48278 Alpha virt. eigenvalues -- 5.50131 5.51739 5.53731 5.55608 5.57747 Alpha virt. eigenvalues -- 5.58723 5.59651 5.62396 5.66927 5.70307 Alpha virt. eigenvalues -- 5.71835 5.73939 5.80496 5.84965 5.87483 Alpha virt. eigenvalues -- 5.88462 5.91352 5.92441 5.94763 5.97201 Alpha virt. eigenvalues -- 5.99111 6.00834 6.02310 6.04186 6.05612 Alpha virt. eigenvalues -- 6.06027 6.08416 6.11236 6.13536 6.18361 Alpha virt. eigenvalues -- 6.20318 6.22427 6.27806 6.31456 6.33298 Alpha virt. eigenvalues -- 6.38558 6.41901 6.45988 6.49793 6.52823 Alpha virt. eigenvalues -- 6.55019 6.56634 6.58460 6.61358 6.62690 Alpha virt. eigenvalues -- 6.66287 6.66626 6.67581 6.70837 6.73036 Alpha virt. eigenvalues -- 6.73441 6.76790 6.78079 6.79812 6.80812 Alpha virt. eigenvalues -- 6.84144 6.87800 6.92155 6.93617 6.96753 Alpha virt. eigenvalues -- 6.98341 6.99691 7.02359 7.06163 7.06885 Alpha virt. eigenvalues -- 7.09239 7.10501 7.11924 7.15962 7.18731 Alpha virt. eigenvalues -- 7.21667 7.25078 7.29346 7.35084 7.41430 Alpha virt. eigenvalues -- 7.42314 7.50163 7.53683 7.61833 7.67089 Alpha virt. eigenvalues -- 7.68559 7.76869 7.87491 7.94769 8.04493 Alpha virt. eigenvalues -- 8.26483 8.38238 8.49162 14.42057 15.42416 Alpha virt. eigenvalues -- 15.78501 15.96334 17.41158 17.73419 18.01061 Alpha virt. eigenvalues -- 18.28002 19.17046 19.84982 Beta occ. eigenvalues -- -19.35241 -19.33761 -19.31087 -19.28979 -10.36780 Beta occ. eigenvalues -- -10.36566 -10.29807 -10.28835 -10.28125 -10.27794 Beta occ. eigenvalues -- -1.27110 -1.22819 -1.05565 -0.96698 -0.89291 Beta occ. eigenvalues -- -0.86390 -0.80135 -0.78815 -0.71889 -0.66898 Beta occ. eigenvalues -- -0.63470 -0.60556 -0.60014 -0.56348 -0.55362 Beta occ. eigenvalues -- -0.53907 -0.52914 -0.51126 -0.49160 -0.48437 Beta occ. eigenvalues -- -0.47660 -0.46825 -0.46003 -0.44571 -0.43957 Beta occ. eigenvalues -- -0.42933 -0.41267 -0.40770 -0.38280 -0.31521 Beta virt. eigenvalues -- -0.04940 0.02612 0.03368 0.03619 0.04423 Beta virt. eigenvalues -- 0.04855 0.05366 0.05758 0.06009 0.06734 Beta virt. eigenvalues -- 0.07449 0.07726 0.08019 0.08528 0.09313 Beta virt. eigenvalues -- 0.09915 0.10273 0.11194 0.11327 0.12077 Beta virt. eigenvalues -- 0.12842 0.12922 0.13095 0.13499 0.13913 Beta virt. eigenvalues -- 0.14304 0.14597 0.15047 0.15070 0.15770 Beta virt. eigenvalues -- 0.15909 0.16675 0.16921 0.17507 0.17566 Beta virt. eigenvalues -- 0.18225 0.18986 0.19245 0.19635 0.20714 Beta virt. eigenvalues -- 0.21123 0.21807 0.21936 0.22131 0.22979 Beta virt. eigenvalues -- 0.23931 0.23976 0.24312 0.25142 0.25748 Beta virt. eigenvalues -- 0.25908 0.26019 0.26929 0.27136 0.27666 Beta virt. eigenvalues -- 0.27743 0.28086 0.29244 0.29389 0.29847 Beta virt. eigenvalues -- 0.30429 0.30498 0.30677 0.31566 0.31756 Beta virt. eigenvalues -- 0.32141 0.32845 0.33596 0.33894 0.34479 Beta virt. eigenvalues -- 0.34613 0.35539 0.35700 0.36471 0.36699 Beta virt. eigenvalues -- 0.36776 0.37551 0.38068 0.38526 0.39155 Beta virt. eigenvalues -- 0.39337 0.40134 0.40448 0.40721 0.40875 Beta virt. eigenvalues -- 0.41240 0.41703 0.42232 0.42418 0.42781 Beta virt. eigenvalues -- 0.43315 0.43878 0.44052 0.44518 0.44792 Beta virt. eigenvalues -- 0.45162 0.45396 0.46343 0.46757 0.46932 Beta virt. eigenvalues -- 0.47564 0.47917 0.48419 0.48553 0.49004 Beta virt. eigenvalues -- 0.49547 0.50029 0.50944 0.51110 0.52583 Beta virt. eigenvalues -- 0.52756 0.53289 0.53546 0.54022 0.54165 Beta virt. eigenvalues -- 0.54581 0.55094 0.56019 0.56252 0.56364 Beta virt. eigenvalues -- 0.57209 0.57367 0.58303 0.58647 0.58995 Beta virt. eigenvalues -- 0.59821 0.60229 0.60544 0.61351 0.61771 Beta virt. eigenvalues -- 0.62186 0.62648 0.63675 0.64007 0.64898 Beta virt. eigenvalues -- 0.65426 0.65966 0.66011 0.66237 0.67278 Beta virt. eigenvalues -- 0.68646 0.69336 0.69587 0.70774 0.71164 Beta virt. eigenvalues -- 0.72173 0.72543 0.73281 0.73413 0.74182 Beta virt. eigenvalues -- 0.75003 0.75398 0.75752 0.77405 0.77706 Beta virt. eigenvalues -- 0.78226 0.78739 0.79027 0.79754 0.80986 Beta virt. eigenvalues -- 0.81243 0.81855 0.82170 0.82749 0.83136 Beta virt. eigenvalues -- 0.84113 0.84592 0.84993 0.85173 0.86458 Beta virt. eigenvalues -- 0.87124 0.87195 0.87935 0.88160 0.88759 Beta virt. eigenvalues -- 0.89299 0.89557 0.90076 0.91219 0.92087 Beta virt. eigenvalues -- 0.92144 0.92647 0.93341 0.93872 0.94573 Beta virt. eigenvalues -- 0.94684 0.95450 0.95835 0.96416 0.96760 Beta virt. eigenvalues -- 0.97513 0.98282 0.98566 0.99395 0.99675 Beta virt. eigenvalues -- 1.00005 1.01372 1.01896 1.02737 1.03234 Beta virt. eigenvalues -- 1.03994 1.04859 1.05188 1.05825 1.06064 Beta virt. eigenvalues -- 1.06252 1.07306 1.07792 1.08675 1.08854 Beta virt. eigenvalues -- 1.09804 1.10411 1.11173 1.11360 1.11621 Beta virt. eigenvalues -- 1.12855 1.13060 1.13988 1.14540 1.15516 Beta virt. eigenvalues -- 1.16110 1.16557 1.17237 1.17582 1.17794 Beta virt. eigenvalues -- 1.18943 1.20044 1.20508 1.21024 1.21893 Beta virt. eigenvalues -- 1.22234 1.23033 1.23543 1.24341 1.24850 Beta virt. eigenvalues -- 1.25942 1.26527 1.26637 1.27503 1.28339 Beta virt. eigenvalues -- 1.29632 1.30651 1.30854 1.31748 1.32119 Beta virt. eigenvalues -- 1.32949 1.33508 1.34255 1.34420 1.35733 Beta virt. eigenvalues -- 1.36564 1.37255 1.38248 1.38801 1.40129 Beta virt. eigenvalues -- 1.40652 1.41420 1.41676 1.42524 1.43320 Beta virt. eigenvalues -- 1.43976 1.44547 1.44641 1.45875 1.45949 Beta virt. eigenvalues -- 1.46159 1.47000 1.48292 1.48755 1.49127 Beta virt. eigenvalues -- 1.50254 1.51389 1.52265 1.52794 1.53786 Beta virt. eigenvalues -- 1.54133 1.54936 1.55695 1.56466 1.56592 Beta virt. eigenvalues -- 1.57554 1.57743 1.58322 1.59211 1.59992 Beta virt. eigenvalues -- 1.60106 1.60190 1.61474 1.62435 1.63020 Beta virt. eigenvalues -- 1.63461 1.63938 1.64796 1.65226 1.65838 Beta virt. eigenvalues -- 1.66353 1.66932 1.67109 1.67853 1.67988 Beta virt. eigenvalues -- 1.68708 1.70285 1.70535 1.70715 1.71981 Beta virt. eigenvalues -- 1.72363 1.73649 1.73901 1.74565 1.75077 Beta virt. eigenvalues -- 1.75881 1.76510 1.77025 1.78083 1.78407 Beta virt. eigenvalues -- 1.79368 1.79822 1.80423 1.80487 1.82255 Beta virt. eigenvalues -- 1.83081 1.84648 1.85340 1.86628 1.87155 Beta virt. eigenvalues -- 1.87389 1.87834 1.88660 1.89382 1.89880 Beta virt. eigenvalues -- 1.90898 1.91517 1.93876 1.94924 1.95418 Beta virt. eigenvalues -- 1.95556 1.96815 1.98313 1.99416 2.00398 Beta virt. eigenvalues -- 2.00557 2.02204 2.02929 2.03488 2.03914 Beta virt. eigenvalues -- 2.04689 2.05295 2.05919 2.06943 2.07311 Beta virt. eigenvalues -- 2.09290 2.10521 2.11581 2.12006 2.13158 Beta virt. eigenvalues -- 2.13857 2.14994 2.15596 2.16702 2.16926 Beta virt. eigenvalues -- 2.17378 2.18378 2.18966 2.20161 2.21069 Beta virt. eigenvalues -- 2.21444 2.22683 2.24522 2.25043 2.26391 Beta virt. eigenvalues -- 2.27469 2.28002 2.29225 2.30038 2.31083 Beta virt. eigenvalues -- 2.32079 2.33422 2.33898 2.34360 2.35057 Beta virt. eigenvalues -- 2.36323 2.36541 2.38586 2.39797 2.40628 Beta virt. eigenvalues -- 2.41925 2.43205 2.43675 2.44420 2.45939 Beta virt. eigenvalues -- 2.46693 2.48168 2.50662 2.51217 2.52306 Beta virt. eigenvalues -- 2.52960 2.55302 2.55685 2.57340 2.59512 Beta virt. eigenvalues -- 2.60377 2.62394 2.63196 2.64987 2.65626 Beta virt. eigenvalues -- 2.69373 2.70194 2.70883 2.73576 2.75632 Beta virt. eigenvalues -- 2.75884 2.77709 2.78306 2.80489 2.82202 Beta virt. eigenvalues -- 2.83469 2.86187 2.87499 2.88987 2.90389 Beta virt. eigenvalues -- 2.92481 2.93895 2.95078 2.96646 2.99105 Beta virt. eigenvalues -- 2.99889 3.03052 3.03970 3.05068 3.08132 Beta virt. eigenvalues -- 3.08923 3.10081 3.13295 3.15150 3.17674 Beta virt. eigenvalues -- 3.19154 3.20470 3.22043 3.24467 3.25108 Beta virt. eigenvalues -- 3.26874 3.28840 3.29550 3.31387 3.31991 Beta virt. eigenvalues -- 3.32621 3.34314 3.36097 3.36990 3.38404 Beta virt. eigenvalues -- 3.40105 3.40845 3.43049 3.43560 3.44820 Beta virt. eigenvalues -- 3.45886 3.47115 3.48171 3.49132 3.49333 Beta virt. eigenvalues -- 3.50198 3.51374 3.52096 3.54257 3.55357 Beta virt. eigenvalues -- 3.57626 3.58175 3.58811 3.58909 3.59330 Beta virt. eigenvalues -- 3.60657 3.61072 3.63134 3.63887 3.65581 Beta virt. eigenvalues -- 3.66117 3.66166 3.69205 3.69868 3.70644 Beta virt. eigenvalues -- 3.71471 3.72227 3.72681 3.73719 3.74853 Beta virt. eigenvalues -- 3.75903 3.78658 3.78842 3.79474 3.81288 Beta virt. eigenvalues -- 3.82041 3.83453 3.84581 3.85505 3.86086 Beta virt. eigenvalues -- 3.87414 3.88395 3.90405 3.91664 3.92545 Beta virt. eigenvalues -- 3.93350 3.94009 3.95948 3.97002 3.98083 Beta virt. eigenvalues -- 3.99474 4.00637 4.01594 4.02592 4.03116 Beta virt. eigenvalues -- 4.04304 4.05014 4.06686 4.07323 4.07685 Beta virt. eigenvalues -- 4.08891 4.09684 4.10778 4.11784 4.12684 Beta virt. eigenvalues -- 4.14742 4.15421 4.17143 4.17804 4.19334 Beta virt. eigenvalues -- 4.19837 4.21193 4.22439 4.22840 4.24184 Beta virt. eigenvalues -- 4.27012 4.28312 4.29338 4.31334 4.31962 Beta virt. eigenvalues -- 4.32834 4.34378 4.37160 4.39390 4.39909 Beta virt. eigenvalues -- 4.41225 4.41908 4.43287 4.43955 4.44782 Beta virt. eigenvalues -- 4.45661 4.47915 4.48106 4.49014 4.50460 Beta virt. eigenvalues -- 4.53010 4.53844 4.54770 4.55726 4.57105 Beta virt. eigenvalues -- 4.58937 4.60285 4.61836 4.62770 4.64092 Beta virt. eigenvalues -- 4.64665 4.66398 4.67349 4.68800 4.69318 Beta virt. eigenvalues -- 4.70478 4.71815 4.72908 4.75699 4.76239 Beta virt. eigenvalues -- 4.77223 4.79215 4.80150 4.81372 4.82872 Beta virt. eigenvalues -- 4.84922 4.86117 4.88071 4.89553 4.90683 Beta virt. eigenvalues -- 4.91032 4.91600 4.94210 4.96057 4.97263 Beta virt. eigenvalues -- 5.00047 5.02127 5.04157 5.04263 5.05908 Beta virt. eigenvalues -- 5.06308 5.07550 5.08464 5.10374 5.10587 Beta virt. eigenvalues -- 5.11024 5.13570 5.15213 5.16628 5.18030 Beta virt. eigenvalues -- 5.19701 5.20870 5.22310 5.23269 5.23789 Beta virt. eigenvalues -- 5.26000 5.27638 5.27869 5.28700 5.30041 Beta virt. eigenvalues -- 5.33609 5.35379 5.36380 5.36989 5.40538 Beta virt. eigenvalues -- 5.43185 5.44087 5.44652 5.46231 5.47342 Beta virt. eigenvalues -- 5.48331 5.50234 5.51832 5.54088 5.55842 Beta virt. eigenvalues -- 5.57869 5.58860 5.59842 5.62476 5.67032 Beta virt. eigenvalues -- 5.70577 5.72110 5.74407 5.80970 5.85266 Beta virt. eigenvalues -- 5.87601 5.88594 5.91455 5.92793 5.95132 Beta virt. eigenvalues -- 5.97410 5.99475 6.01033 6.02384 6.04335 Beta virt. eigenvalues -- 6.05718 6.06183 6.08662 6.11429 6.13676 Beta virt. eigenvalues -- 6.19011 6.20691 6.22774 6.28659 6.31699 Beta virt. eigenvalues -- 6.33873 6.38943 6.42138 6.46108 6.50474 Beta virt. eigenvalues -- 6.53412 6.55313 6.56822 6.58836 6.61531 Beta virt. eigenvalues -- 6.63958 6.66614 6.67537 6.68356 6.71619 Beta virt. eigenvalues -- 6.73498 6.73888 6.78021 6.78783 6.80195 Beta virt. eigenvalues -- 6.81232 6.84453 6.88544 6.92560 6.94773 Beta virt. eigenvalues -- 6.97042 6.98855 7.00262 7.03543 7.06773 Beta virt. eigenvalues -- 7.07453 7.10691 7.12607 7.12822 7.16555 Beta virt. eigenvalues -- 7.19322 7.23113 7.25960 7.30587 7.36336 Beta virt. eigenvalues -- 7.42006 7.42958 7.50823 7.54512 7.63484 Beta virt. eigenvalues -- 7.67445 7.69783 7.78219 7.87826 7.95669 Beta virt. eigenvalues -- 8.06380 8.26610 8.38472 8.49651 14.43589 Beta virt. eigenvalues -- 15.42721 15.78667 15.96522 17.41301 17.73594 Beta virt. eigenvalues -- 18.01186 18.28124 19.17441 19.85108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.176338 0.384010 0.395003 0.549045 -0.727031 -0.001299 2 H 0.384010 0.390053 -0.022275 0.016668 0.038452 -0.018115 3 H 0.395003 -0.022275 0.414885 -0.012832 -0.060295 -0.060862 4 H 0.549045 0.016668 -0.012832 0.432010 -0.088583 -0.036556 5 C -0.727031 0.038452 -0.060295 -0.088583 7.092030 -0.712230 6 C -0.001299 -0.018115 -0.060862 -0.036556 -0.712230 7.510619 7 H -0.082871 -0.019666 -0.005503 -0.011194 -0.151193 0.228335 8 C -0.018926 0.005388 -0.002622 0.006951 0.047422 -0.240244 9 H -0.006217 0.000872 -0.000774 0.000165 0.036232 -0.096939 10 H -0.001608 0.001483 -0.001177 0.000763 -0.044008 -0.179891 11 C 0.002655 0.000742 -0.001459 0.000735 -0.042423 0.086151 12 H 0.001280 -0.001393 -0.000019 -0.000346 -0.019576 0.019696 13 H 0.001596 0.000330 -0.000038 0.000179 -0.000988 0.006049 14 H 0.001113 -0.000087 -0.000096 0.000062 -0.004504 -0.032027 15 C -0.170847 -0.026122 0.016638 -0.032022 -0.691676 -0.196554 16 H 0.019600 0.005718 0.001892 0.003418 0.048758 -0.171534 17 H -0.017342 -0.005395 -0.001810 -0.000244 0.005477 0.015431 18 H -0.070505 -0.015085 0.004439 -0.026520 -0.229139 0.061391 19 O 0.102149 -0.010045 0.004209 0.003749 -0.623811 0.195282 20 O -0.035841 -0.008051 0.005293 -0.003783 0.011586 -0.360025 21 O 0.028370 0.008094 0.020929 0.005706 0.006637 -0.481967 22 O -0.005996 -0.004397 -0.001170 0.000333 0.028037 -0.241867 23 H -0.000428 0.000360 0.000249 -0.000335 -0.003750 0.024879 7 8 9 10 11 12 1 C -0.082871 -0.018926 -0.006217 -0.001608 0.002655 0.001280 2 H -0.019666 0.005388 0.000872 0.001483 0.000742 -0.001393 3 H -0.005503 -0.002622 -0.000774 -0.001177 -0.001459 -0.000019 4 H -0.011194 0.006951 0.000165 0.000763 0.000735 -0.000346 5 C -0.151193 0.047422 0.036232 -0.044008 -0.042423 -0.019576 6 C 0.228335 -0.240244 -0.096939 -0.179891 0.086151 0.019696 7 H 0.687673 -0.079625 -0.073474 -0.064269 0.029000 0.007656 8 C -0.079625 5.776686 0.390780 0.433966 -0.056415 -0.002933 9 H -0.073474 0.390780 0.739355 -0.102944 -0.120097 0.004179 10 H -0.064269 0.433966 -0.102944 0.690638 -0.049849 -0.016085 11 C 0.029000 -0.056415 -0.120097 -0.049849 6.015144 0.337202 12 H 0.007656 -0.002933 0.004179 -0.016085 0.337202 0.371688 13 H 0.001246 -0.032732 -0.027827 -0.000162 0.466056 -0.014121 14 H 0.001688 0.001320 -0.020095 0.005423 0.407494 -0.007631 15 C 0.062328 -0.006204 -0.001371 -0.004501 -0.023349 0.029234 16 H -0.014698 0.026465 0.006915 0.010094 -0.017780 -0.014452 17 H 0.000239 0.004806 -0.001293 0.000639 -0.004817 0.003418 18 H 0.016072 -0.017790 -0.001107 -0.007366 0.003782 0.004536 19 O -0.006813 -0.001951 0.011392 0.011203 0.004024 -0.001457 20 O 0.065528 0.080990 -0.004135 0.059417 -0.007354 -0.000685 21 O -0.023828 0.026319 -0.013942 0.027707 0.005518 0.000588 22 O 0.016195 -0.012298 0.005726 0.014631 0.002715 0.000689 23 H 0.013854 -0.010435 -0.010262 0.000727 -0.004664 -0.000030 13 14 15 16 17 18 1 C 0.001596 0.001113 -0.170847 0.019600 -0.017342 -0.070505 2 H 0.000330 -0.000087 -0.026122 0.005718 -0.005395 -0.015085 3 H -0.000038 -0.000096 0.016638 0.001892 -0.001810 0.004439 4 H 0.000179 0.000062 -0.032022 0.003418 -0.000244 -0.026520 5 C -0.000988 -0.004504 -0.691676 0.048758 0.005477 -0.229139 6 C 0.006049 -0.032027 -0.196554 -0.171534 0.015431 0.061391 7 H 0.001246 0.001688 0.062328 -0.014698 0.000239 0.016072 8 C -0.032732 0.001320 -0.006204 0.026465 0.004806 -0.017790 9 H -0.027827 -0.020095 -0.001371 0.006915 -0.001293 -0.001107 10 H -0.000162 0.005423 -0.004501 0.010094 0.000639 -0.007366 11 C 0.466056 0.407494 -0.023349 -0.017780 -0.004817 0.003782 12 H -0.014121 -0.007631 0.029234 -0.014452 0.003418 0.004536 13 H 0.367644 0.023582 -0.005736 -0.003363 -0.000641 0.000109 14 H 0.023582 0.348202 0.003245 0.001803 -0.001148 0.000372 15 C -0.005736 0.003245 6.977037 0.330547 0.323878 0.599736 16 H -0.003363 0.001803 0.330547 0.604308 -0.053857 -0.082201 17 H -0.000641 -0.001148 0.323878 -0.053857 0.395364 -0.012277 18 H 0.000109 0.000372 0.599736 -0.082201 -0.012277 0.595811 19 O 0.000247 0.000236 0.053977 0.039628 0.001353 -0.021957 20 O -0.000441 0.000180 0.002820 -0.003939 -0.000941 0.005326 21 O 0.001192 0.019390 -0.008784 0.005890 0.003460 -0.007924 22 O -0.002043 -0.029373 0.010163 0.000707 0.000778 -0.000216 23 H -0.000170 0.004428 0.000179 -0.000088 -0.000005 0.000018 19 20 21 22 23 1 C 0.102149 -0.035841 0.028370 -0.005996 -0.000428 2 H -0.010045 -0.008051 0.008094 -0.004397 0.000360 3 H 0.004209 0.005293 0.020929 -0.001170 0.000249 4 H 0.003749 -0.003783 0.005706 0.000333 -0.000335 5 C -0.623811 0.011586 0.006637 0.028037 -0.003750 6 C 0.195282 -0.360025 -0.481967 -0.241867 0.024879 7 H -0.006813 0.065528 -0.023828 0.016195 0.013854 8 C -0.001951 0.080990 0.026319 -0.012298 -0.010435 9 H 0.011392 -0.004135 -0.013942 0.005726 -0.010262 10 H 0.011203 0.059417 0.027707 0.014631 0.000727 11 C 0.004024 -0.007354 0.005518 0.002715 -0.004664 12 H -0.001457 -0.000685 0.000588 0.000689 -0.000030 13 H 0.000247 -0.000441 0.001192 -0.002043 -0.000170 14 H 0.000236 0.000180 0.019390 -0.029373 0.004428 15 C 0.053977 0.002820 -0.008784 0.010163 0.000179 16 H 0.039628 -0.003939 0.005890 0.000707 -0.000088 17 H 0.001353 -0.000941 0.003460 0.000778 -0.000005 18 H -0.021957 0.005326 -0.007924 -0.000216 0.000018 19 O 9.081013 -0.215951 0.014490 0.002400 0.000543 20 O -0.215951 8.929577 0.014681 0.011682 -0.000288 21 O 0.014490 0.014681 9.084560 -0.210234 0.044766 22 O 0.002400 0.011682 -0.210234 8.610664 0.080462 23 H 0.000543 -0.000288 0.044766 0.080462 0.749747 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006350 -0.002487 0.001325 0.003310 0.005656 -0.024296 2 H -0.002487 0.000249 -0.000225 -0.001678 0.003839 0.015234 3 H 0.001325 -0.000225 0.001902 0.000108 -0.001561 -0.016473 4 H 0.003310 -0.001678 0.000108 0.007419 -0.009097 -0.013001 5 C 0.005656 0.003839 -0.001561 -0.009097 0.019665 -0.052026 6 C -0.024296 0.015234 -0.016473 -0.013001 -0.052026 1.260437 7 H -0.003403 -0.000102 0.000820 -0.000579 -0.006463 0.052438 8 C 0.003247 -0.004170 0.003650 0.001898 0.020986 -0.211133 9 H 0.000032 -0.000170 0.000139 0.000025 -0.001263 -0.028667 10 H 0.001231 -0.000346 0.000424 0.000258 0.000189 -0.034703 11 C -0.000669 0.000191 -0.000085 -0.000068 0.000125 0.011831 12 H -0.000084 0.000216 -0.000104 -0.000070 0.000472 0.001872 13 H -0.000085 0.000007 -0.000003 0.000013 0.001202 0.003714 14 H 0.000017 0.000032 0.000003 -0.000008 0.000183 0.000888 15 C 0.007476 -0.004177 0.002402 0.005477 -0.037106 -0.044879 16 H 0.001221 -0.000480 0.000191 0.000822 -0.003192 -0.002071 17 H -0.001757 0.000962 -0.000339 -0.001271 0.011471 0.010891 18 H 0.000341 0.000028 0.000193 0.000385 -0.004714 -0.008762 19 O -0.005616 -0.000877 0.002633 0.000622 0.010273 0.001628 20 O 0.008353 -0.000533 -0.001063 0.002135 0.022722 -0.206394 21 O 0.006586 -0.004915 0.003544 0.002914 0.008208 -0.122078 22 O 0.000827 -0.001692 0.001405 0.000283 0.003076 -0.064142 23 H -0.000119 0.000194 -0.000101 -0.000048 -0.000726 0.014504 7 8 9 10 11 12 1 C -0.003403 0.003247 0.000032 0.001231 -0.000669 -0.000084 2 H -0.000102 -0.004170 -0.000170 -0.000346 0.000191 0.000216 3 H 0.000820 0.003650 0.000139 0.000424 -0.000085 -0.000104 4 H -0.000579 0.001898 0.000025 0.000258 -0.000068 -0.000070 5 C -0.006463 0.020986 -0.001263 0.000189 0.000125 0.000472 6 C 0.052438 -0.211133 -0.028667 -0.034703 0.011831 0.001872 7 H -0.088440 0.002151 0.003652 -0.000356 -0.001598 -0.000686 8 C 0.002151 0.052547 0.015367 0.009320 -0.006161 -0.000498 9 H 0.003652 0.015367 0.011448 0.003711 -0.001031 -0.000329 10 H -0.000356 0.009320 0.003711 0.003481 -0.003601 0.000025 11 C -0.001598 -0.006161 -0.001031 -0.003601 0.041368 -0.004281 12 H -0.000686 -0.000498 -0.000329 0.000025 -0.004281 0.002758 13 H -0.000291 -0.004183 -0.001346 -0.001394 0.002542 0.000005 14 H 0.000245 -0.000673 -0.000745 0.000468 -0.000747 0.000565 15 C -0.003580 0.018990 0.002382 0.002966 -0.001071 -0.001283 16 H -0.001431 0.000780 0.000424 0.000568 -0.000798 0.000592 17 H -0.000002 -0.004924 -0.000233 -0.001167 0.000818 0.000602 18 H -0.000042 0.002634 0.000090 0.000494 0.000144 -0.000423 19 O 0.003003 -0.007922 -0.000373 -0.004295 0.001002 0.000108 20 O -0.064900 0.042653 0.004881 0.010435 -0.002233 -0.000407 21 O -0.000806 0.009356 -0.000343 0.001899 -0.000421 0.001388 22 O 0.001137 0.024501 0.003554 0.001562 -0.001931 -0.001179 23 H -0.000807 -0.004366 -0.000467 -0.000222 0.000187 0.000107 13 14 15 16 17 18 1 C -0.000085 0.000017 0.007476 0.001221 -0.001757 0.000341 2 H 0.000007 0.000032 -0.004177 -0.000480 0.000962 0.000028 3 H -0.000003 0.000003 0.002402 0.000191 -0.000339 0.000193 4 H 0.000013 -0.000008 0.005477 0.000822 -0.001271 0.000385 5 C 0.001202 0.000183 -0.037106 -0.003192 0.011471 -0.004714 6 C 0.003714 0.000888 -0.044879 -0.002071 0.010891 -0.008762 7 H -0.000291 0.000245 -0.003580 -0.001431 -0.000002 -0.000042 8 C -0.004183 -0.000673 0.018990 0.000780 -0.004924 0.002634 9 H -0.001346 -0.000745 0.002382 0.000424 -0.000233 0.000090 10 H -0.001394 0.000468 0.002966 0.000568 -0.001167 0.000494 11 C 0.002542 -0.000747 -0.001071 -0.000798 0.000818 0.000144 12 H 0.000005 0.000565 -0.001283 0.000592 0.000602 -0.000423 13 H 0.001683 -0.000233 -0.000780 -0.000018 0.000182 0.000034 14 H -0.000233 -0.001738 0.000069 -0.000059 0.000062 -0.000031 15 C -0.000780 0.000069 0.046739 0.003115 -0.017571 0.009614 16 H -0.000018 -0.000059 0.003115 -0.001903 -0.001579 0.002184 17 H 0.000182 0.000062 -0.017571 -0.001579 0.009988 -0.002586 18 H 0.000034 -0.000031 0.009614 0.002184 -0.002586 -0.000338 19 O 0.000116 0.000000 0.005187 -0.000325 -0.000087 0.003080 20 O -0.000246 0.000002 0.011096 0.002808 -0.001327 -0.000841 21 O 0.000210 -0.000330 0.004717 0.000170 -0.002066 0.001287 22 O -0.000568 -0.000239 0.003462 0.000265 -0.000507 0.000110 23 H -0.000009 -0.000021 -0.000514 -0.000089 -0.000001 -0.000002 19 20 21 22 23 1 C -0.005616 0.008353 0.006586 0.000827 -0.000119 2 H -0.000877 -0.000533 -0.004915 -0.001692 0.000194 3 H 0.002633 -0.001063 0.003544 0.001405 -0.000101 4 H 0.000622 0.002135 0.002914 0.000283 -0.000048 5 C 0.010273 0.022722 0.008208 0.003076 -0.000726 6 C 0.001628 -0.206394 -0.122078 -0.064142 0.014504 7 H 0.003003 -0.064900 -0.000806 0.001137 -0.000807 8 C -0.007922 0.042653 0.009356 0.024501 -0.004366 9 H -0.000373 0.004881 -0.000343 0.003554 -0.000467 10 H -0.004295 0.010435 0.001899 0.001562 -0.000222 11 C 0.001002 -0.002233 -0.000421 -0.001931 0.000187 12 H 0.000108 -0.000407 0.001388 -0.001179 0.000107 13 H 0.000116 -0.000246 0.000210 -0.000568 -0.000009 14 H 0.000000 0.000002 -0.000330 -0.000239 -0.000021 15 C 0.005187 0.011096 0.004717 0.003462 -0.000514 16 H -0.000325 0.002808 0.000170 0.000265 -0.000089 17 H -0.000087 -0.001327 -0.002066 -0.000507 -0.000001 18 H 0.003080 -0.000841 0.001287 0.000110 -0.000002 19 O 0.047061 -0.035479 -0.000473 -0.000841 0.000071 20 O -0.035479 0.647401 0.020136 0.007203 -0.001314 21 O -0.000473 0.020136 0.166187 -0.010171 0.001419 22 O -0.000841 0.007203 -0.010171 0.033342 -0.006291 23 H 0.000071 -0.001314 0.001419 -0.006291 0.003031 Mulliken charges and spin densities: 1 2 1 C -1.522246 -0.005244 2 H 0.278462 -0.000898 3 H 0.307396 -0.001216 4 H 0.192631 -0.000150 5 C 2.084575 -0.008080 6 C 0.682277 0.544811 7 H 0.403321 -0.110040 8 C -0.318920 -0.035951 9 H 0.284861 0.010738 10 H 0.215169 -0.009053 11 C -1.033008 0.033514 12 H 0.298563 -0.000631 13 H 0.220032 0.000550 14 H 0.276426 -0.002291 15 C -1.242614 0.012731 16 H 0.256168 0.001194 17 H 0.344927 -0.000440 18 H 0.200494 0.002878 19 O -0.643909 0.018495 20 O -0.545646 0.465088 21 O -0.571619 0.086417 22 O -0.277587 -0.006835 23 H 0.110245 0.004415 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.743757 -0.007508 5 C 2.084575 -0.008080 6 C 0.682277 0.544811 8 C 0.181110 -0.034267 11 C -0.237988 0.031141 15 C -0.441024 0.016363 19 O -0.643909 0.018495 20 O -0.142325 0.355049 21 O -0.571619 0.086417 22 O -0.167341 -0.002420 Electronic spatial extent (au): = 1490.0502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9319 Y= -0.1551 Z= -1.7159 Tot= 2.5886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1813 YY= -54.4585 ZZ= -65.0525 XY= -3.0098 XZ= 7.3339 YZ= -0.2191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6172 YY= 7.1056 ZZ= -3.4884 XY= -3.0098 XZ= 7.3339 YZ= -0.2191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6173 YYY= -31.9430 ZZZ= -2.3380 XYY= 14.1970 XXY= -5.4211 XXZ= -4.8497 XZZ= 6.7015 YZZ= 0.0109 YYZ= 2.1516 XYZ= -1.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.6882 YYYY= -480.9325 ZZZZ= -398.8642 XXXY= -26.4070 XXXZ= 10.5982 YYYX= -61.6147 YYYZ= 3.6975 ZZZX= -4.5482 ZZZY= 4.2507 XXYY= -226.6931 XXZZ= -233.2525 YYZZ= -158.0972 XXYZ= 0.2377 YYXZ= 1.6390 ZZXY= -7.6758 N-N= 6.229905753747D+02 E-N=-2.503797114153D+03 KE= 5.340390053201D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00119 -1.34340 -0.47936 -0.44811 2 H(1) -0.00005 -0.23426 -0.08359 -0.07814 3 H(1) -0.00012 -0.54869 -0.19579 -0.18302 4 H(1) 0.00000 0.01077 0.00384 0.00359 5 C(13) -0.01532 -17.22012 -6.14457 -5.74401 6 C(13) 0.04394 49.39183 17.62423 16.47534 7 H(1) -0.01296 -57.91501 -20.66551 -19.31837 8 C(13) 0.00415 4.66429 1.66433 1.55584 9 H(1) 0.00510 22.78017 8.12853 7.59865 10 H(1) -0.00017 -0.75600 -0.26976 -0.25217 11 C(13) 0.01674 18.82114 6.71585 6.27806 12 H(1) -0.00044 -1.96307 -0.70047 -0.65481 13 H(1) 0.00105 4.68500 1.67172 1.56275 14 H(1) -0.00048 -2.13089 -0.76036 -0.71079 15 C(13) 0.00391 4.39928 1.56977 1.46744 16 H(1) -0.00017 -0.74437 -0.26561 -0.24830 17 H(1) 0.00022 0.97848 0.34915 0.32639 18 H(1) 0.00139 6.21853 2.21892 2.07428 19 O(17) 0.04270 -25.88465 -9.23629 -8.63419 20 O(17) 0.04302 -26.07837 -9.30541 -8.69881 21 O(17) 0.02415 -14.63905 -5.22358 -4.88306 22 O(17) 0.02720 -16.48752 -5.88316 -5.49965 23 H(1) 0.00132 5.88641 2.10042 1.96350 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001071 -0.005351 0.004280 2 Atom -0.000914 -0.003598 0.004512 3 Atom -0.000515 -0.002808 0.003323 4 Atom 0.000667 -0.003249 0.002582 5 Atom 0.022249 -0.013658 -0.008591 6 Atom -0.256171 0.102754 0.153417 7 Atom 0.070309 -0.072967 0.002657 8 Atom 0.000115 0.017405 -0.017520 9 Atom 0.006442 -0.007061 0.000619 10 Atom -0.004385 0.006409 -0.002024 11 Atom 0.008276 -0.000574 -0.007702 12 Atom -0.001620 0.003070 -0.001450 13 Atom 0.000413 0.000578 -0.000991 14 Atom 0.004021 -0.001120 -0.002901 15 Atom -0.005352 0.008831 -0.003479 16 Atom -0.002505 0.005653 -0.003148 17 Atom -0.002583 0.000261 0.002322 18 Atom 0.000098 0.000311 -0.000409 19 Atom 0.183255 -0.137486 -0.045769 20 Atom 1.963874 -1.025382 -0.938492 21 Atom 0.002387 0.026128 -0.028515 22 Atom -0.035053 0.015330 0.019723 23 Atom 0.001254 0.002501 -0.003756 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001655 0.004515 0.001644 2 Atom 0.000616 0.003469 0.001548 3 Atom 0.003881 0.003151 0.005792 4 Atom 0.000251 0.003705 0.000064 5 Atom -0.014581 -0.019798 -0.001498 6 Atom 0.127639 -0.136123 -0.433706 7 Atom 0.035322 -0.120584 -0.045101 8 Atom 0.026470 0.006422 0.005164 9 Atom 0.004018 0.009306 0.002379 10 Atom 0.004832 -0.000116 0.007521 11 Atom 0.024121 -0.019049 -0.014989 12 Atom 0.003095 -0.000560 -0.004523 13 Atom 0.004379 0.000827 0.001456 14 Atom 0.003080 -0.003893 0.000293 15 Atom -0.006559 0.002404 -0.008162 16 Atom -0.001772 0.000265 -0.002519 17 Atom -0.001016 0.000664 -0.005183 18 Atom -0.001877 0.001683 -0.002893 19 Atom 0.098441 0.137979 0.070184 20 Atom 0.158772 -0.536607 -0.037009 21 Atom 0.296087 -0.268109 -0.290869 22 Atom -0.020126 0.025716 -0.028092 23 Atom -0.006271 0.000009 0.000271 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.777 -0.277 -0.259 -0.1858 0.9796 -0.0766 1 C(13) Bbb -0.0021 -0.278 -0.099 -0.093 0.7976 0.1049 -0.5939 Bcc 0.0079 1.056 0.377 0.352 0.5738 0.1715 0.8009 Baa -0.0039 -2.072 -0.739 -0.691 0.0147 0.9822 -0.1872 2 H(1) Bbb -0.0026 -1.384 -0.494 -0.461 0.9025 -0.0936 -0.4203 Bcc 0.0065 3.456 1.233 1.153 0.4303 0.1627 0.8879 Baa -0.0069 -3.682 -1.314 -1.228 -0.3332 0.8607 -0.3849 3 H(1) Bbb -0.0022 -1.197 -0.427 -0.399 0.8317 0.0761 -0.5499 Bcc 0.0091 4.879 1.741 1.627 0.4440 0.5034 0.7412 Baa -0.0033 -1.748 -0.624 -0.583 -0.1299 0.9889 0.0714 4 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 0.7797 0.1464 -0.6088 Bcc 0.0055 2.911 1.039 0.971 0.6125 0.0234 0.7901 Baa -0.0251 -3.371 -1.203 -1.125 0.4539 0.6560 0.6030 5 C(13) Bbb -0.0100 -1.348 -0.481 -0.450 -0.1049 0.7114 -0.6950 Bcc 0.0352 4.719 1.684 1.574 0.8849 -0.2522 -0.3917 Baa -0.3064 -41.115 -14.671 -13.714 0.0549 0.7182 0.6937 6 C(13) Bbb -0.2967 -39.810 -14.205 -13.279 0.9757 -0.1862 0.1156 Bcc 0.6031 80.924 28.876 26.993 -0.2122 -0.6705 0.7109 Baa -0.1014 -54.123 -19.312 -18.054 0.3428 0.6496 0.6786 7 H(1) Bbb -0.0727 -38.811 -13.849 -12.946 -0.5380 0.7279 -0.4250 Bcc 0.1742 92.934 33.161 30.999 0.7701 0.2194 -0.5991 Baa -0.0210 -2.822 -1.007 -0.941 -0.6537 0.3609 0.6651 8 C(13) Bbb -0.0167 -2.244 -0.801 -0.748 0.4793 -0.4827 0.7330 Bcc 0.0378 5.066 1.808 1.690 0.5856 0.7980 0.1426 Baa -0.0082 -4.363 -1.557 -1.455 -0.2994 0.9523 0.0591 9 H(1) Bbb -0.0061 -3.263 -1.164 -1.089 -0.5348 -0.2188 0.8162 Bcc 0.0143 7.626 2.721 2.544 0.7902 0.2127 0.5748 Baa -0.0085 -4.511 -1.610 -1.505 0.6176 -0.5056 0.6025 10 H(1) Bbb -0.0034 -1.826 -0.652 -0.609 0.7457 0.1329 -0.6529 Bcc 0.0119 6.337 2.261 2.114 0.2500 0.8525 0.4591 Baa -0.0210 -2.818 -1.006 -0.940 0.7241 -0.5432 0.4250 11 C(13) Bbb -0.0195 -2.623 -0.936 -0.875 0.0024 0.6181 0.7861 Bcc 0.0405 5.441 1.941 1.815 0.6897 0.5682 -0.4488 Baa -0.0048 -2.563 -0.914 -0.855 -0.4323 0.5709 0.6979 12 H(1) Bbb -0.0021 -1.112 -0.397 -0.371 0.8395 -0.0278 0.5427 Bcc 0.0069 3.675 1.311 1.226 0.3293 0.8205 -0.4673 Baa -0.0040 -2.109 -0.753 -0.704 -0.6840 0.7120 -0.1589 13 H(1) Bbb -0.0013 -0.715 -0.255 -0.238 -0.2892 -0.0647 0.9551 Bcc 0.0053 2.824 1.008 0.942 0.6697 0.6992 0.2502 Baa -0.0053 -2.833 -1.011 -0.945 0.4617 -0.3950 0.7942 14 H(1) Bbb -0.0014 -0.751 -0.268 -0.250 -0.1274 0.8566 0.5001 Bcc 0.0067 3.584 1.279 1.195 0.8778 0.3321 -0.3452 Baa -0.0084 -1.122 -0.400 -0.374 0.7043 0.5054 0.4985 15 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 -0.6338 0.1314 0.7623 Bcc 0.0152 2.045 0.730 0.682 -0.3198 0.8528 -0.4129 Baa -0.0039 -2.058 -0.734 -0.686 0.1885 0.2841 0.9401 16 H(1) Bbb -0.0028 -1.500 -0.535 -0.501 0.9634 0.1323 -0.2332 Bcc 0.0067 3.558 1.270 1.187 -0.1906 0.9496 -0.2488 Baa -0.0041 -2.182 -0.779 -0.728 0.2548 0.7647 0.5919 17 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 0.9591 -0.1216 -0.2558 Bcc 0.0067 3.586 1.279 1.196 0.1236 -0.6328 0.7644 Baa -0.0030 -1.582 -0.564 -0.528 -0.0097 0.6588 0.7523 18 H(1) Bbb -0.0014 -0.744 -0.265 -0.248 0.8605 0.3887 -0.3293 Bcc 0.0044 2.325 0.830 0.776 -0.5093 0.6441 -0.5707 Baa -0.1777 12.859 4.589 4.289 -0.1063 0.9197 -0.3780 19 O(17) Bbb -0.1042 7.537 2.690 2.514 -0.4920 0.2817 0.8238 Bcc 0.2819 -20.397 -7.278 -6.804 0.8641 0.2735 0.4225 Baa -1.0427 75.448 26.922 25.167 0.0908 0.6940 0.7142 20 O(17) Bbb -1.0258 74.225 26.485 24.759 -0.1597 0.7181 -0.6774 Bcc 2.0685 -149.673 -53.407 -49.926 0.9830 0.0526 -0.1761 Baa -0.2934 21.230 7.575 7.081 -0.0477 0.6962 0.7162 21 O(17) Bbb -0.2780 20.114 7.177 6.709 0.8171 -0.3853 0.4289 Bcc 0.5714 -41.344 -14.752 -13.791 0.5746 0.6057 -0.5505 Baa -0.0467 3.380 1.206 1.128 0.9409 0.1735 -0.2908 22 O(17) Bbb -0.0105 0.759 0.271 0.253 0.0617 0.7565 0.6510 Bcc 0.0572 -4.139 -1.477 -1.381 0.3330 -0.6305 0.7011 Baa -0.0045 -2.387 -0.852 -0.796 0.7141 0.6519 -0.2552 23 H(1) Bbb -0.0037 -1.979 -0.706 -0.660 0.1998 0.1595 0.9668 Bcc 0.0082 4.366 1.558 1.456 -0.6709 0.7413 0.0164 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.7001226717,-0.8181469108,-1.2335062445\H,-1.167295646 6,-0.8833381439,-2.1805146844\H,-1.7070813629,-1.7996206558,-0.7663821 801\H,-2.7288224957,-0.5183026139,-1.4293946769\C,-1.0601918219,0.2206 620823,-0.3213402773\C,0.3419227396,-0.2384767245,0.1874164843\H,-0.26 32809521,-0.9111374038,1.1224570134\C,1.236939002,0.7514785338,0.89704 56393\H,1.8693180604,0.202994738,1.5940237042\H,0.587137921,1.38600846 65,1.4997874085\C,2.124617659,1.5887155362,-0.0256741797\H,1.542137399 7,2.1881198651,-0.7224476113\H,2.7330827487,2.2675243937,0.5708940379\ H,2.7948110086,0.9544280935,-0.6024678681\C,-1.1133448121,1.6051739452 ,-0.9397356279\H,-0.7346501155,2.3614001938,-0.2555668659\H,-0.5276976 853,1.6272769756,-1.8575707966\H,-2.1457595279,1.8506510191,-1.1864584 994\O,-1.7594815159,0.3143368595,0.9234895548\O,-1.4537142969,-0.86583 74688,1.6024270864\O,0.9339751064,-1.0407270284,-0.7617816972\O,2.1938 272263,-1.5159312314,-0.296440367\H,2.0003850328,-2.453059521,-0.18602 83528\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1303125\S2=0.760021\ S2-1=0.\S2A=0.750049\RMSD=2.230e-09\RMSF=3.362e-06\Dipole=0.7524057,-0 .047496,-0.6846908\Quadrupole=-2.5346403,5.2581404,-2.7235001,-2.35760 3,5.4217165,0.0021616\PG=C01 [X(C6H13O4)]\\@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 8 days 3 hours 5 minutes 5.5 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 03:38:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-14-ts117.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.7001226717,-0.8181469108,-1.2335062445 H,0,-1.1672956466,-0.8833381439,-2.1805146844 H,0,-1.7070813629,-1.7996206558,-0.7663821801 H,0,-2.7288224957,-0.5183026139,-1.4293946769 C,0,-1.0601918219,0.2206620823,-0.3213402773 C,0,0.3419227396,-0.2384767245,0.1874164843 H,0,-0.2632809521,-0.9111374038,1.1224570134 C,0,1.236939002,0.7514785338,0.8970456393 H,0,1.8693180604,0.202994738,1.5940237042 H,0,0.587137921,1.3860084665,1.4997874085 C,0,2.124617659,1.5887155362,-0.0256741797 H,0,1.5421373997,2.1881198651,-0.7224476113 H,0,2.7330827487,2.2675243937,0.5708940379 H,0,2.7948110086,0.9544280935,-0.6024678681 C,0,-1.1133448121,1.6051739452,-0.9397356279 H,0,-0.7346501155,2.3614001938,-0.2555668659 H,0,-0.5276976853,1.6272769756,-1.8575707966 H,0,-2.1457595279,1.8506510191,-1.1864584994 O,0,-1.7594815159,0.3143368595,0.9234895548 O,0,-1.4537142969,-0.8658374688,1.6024270864 O,0,0.9339751064,-1.0407270284,-0.7617816972 O,0,2.1938272263,-1.5159312314,-0.296440367 H,0,2.0003850328,-2.453059521,-0.1860283528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5234 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5606 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5173 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4309 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3012 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5115 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3766 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2843 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.09 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5298 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.089 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3954 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4246 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9632 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8394 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8018 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.863 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6501 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.167 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.4626 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.8381 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.3143 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.1169 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 115.6453 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.0629 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 106.1242 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 88.1936 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 119.4956 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 109.4549 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.0587 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 113.2198 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 116.7907 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 132.9554 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 108.3235 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 106.7307 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 114.7622 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.582 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 108.9437 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 111.152 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 112.153 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 109.5597 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.9814 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.8413 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.1406 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.0262 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.4577 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 110.0717 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.3349 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.1934 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.4015 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.311 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 105.1191 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 92.9292 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 110.4565 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 100.6242 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -69.3243 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 61.7358 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.7868 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 51.8841 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.0559 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -59.0048 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 171.2779 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.662 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 60.389 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -83.4462 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 169.0884 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 30.5829 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 147.7417 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 40.2763 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -98.2292 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 34.2837 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -73.1817 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 148.3128 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 175.1316 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -63.5561 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 55.3053 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -55.8 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 65.5123 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.6263 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 54.1104 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 175.4227 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.716 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 71.3954 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -46.8682 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -167.4562 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) -16.9344 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 103.2991 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -127.3649 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 151.1232 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) 36.7003 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) -86.9142 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) 53.9342 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -60.4888 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 175.8968 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -73.291 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 172.286 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) 48.6716 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -177.6844 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) -81.0715 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 42.558 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) -10.0308 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 60.4515 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -179.8318 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -60.6242 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -177.9233 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -58.2066 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 61.001 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -60.7731 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 58.9437 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 178.1512 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) 34.5863 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 111.475 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700123 -0.818147 -1.233506 2 1 0 -1.167296 -0.883338 -2.180515 3 1 0 -1.707081 -1.799621 -0.766382 4 1 0 -2.728822 -0.518303 -1.429395 5 6 0 -1.060192 0.220662 -0.321340 6 6 0 0.341923 -0.238477 0.187416 7 1 0 -0.263281 -0.911137 1.122457 8 6 0 1.236939 0.751479 0.897046 9 1 0 1.869318 0.202995 1.594024 10 1 0 0.587138 1.386008 1.499787 11 6 0 2.124618 1.588716 -0.025674 12 1 0 1.542137 2.188120 -0.722448 13 1 0 2.733083 2.267524 0.570894 14 1 0 2.794811 0.954428 -0.602468 15 6 0 -1.113345 1.605174 -0.939736 16 1 0 -0.734650 2.361400 -0.255567 17 1 0 -0.527698 1.627277 -1.857571 18 1 0 -2.145760 1.850651 -1.186458 19 8 0 -1.759482 0.314337 0.923490 20 8 0 -1.453714 -0.865837 1.602427 21 8 0 0.933975 -1.040727 -0.761782 22 8 0 2.193827 -1.515931 -0.296440 23 1 0 2.000385 -2.453060 -0.186028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088568 0.000000 3 H 1.086989 1.769382 0.000000 4 H 1.089267 1.770819 1.767856 0.000000 5 C 1.523379 2.164906 2.167503 2.134990 0.000000 6 C 2.554406 2.881091 2.746875 3.481646 1.560630 7 H 2.761109 3.424564 2.538046 3.570037 2.000147 8 C 3.953392 4.233716 4.235842 4.769899 2.653873 9 H 4.666751 4.964704 4.729970 5.550155 3.500137 10 H 4.190556 4.666111 4.532902 4.816856 2.718131 11 C 4.677658 4.646620 5.168306 5.474106 3.478793 12 H 4.450963 4.347510 5.144067 5.105448 3.286928 13 H 5.694782 5.719365 6.168066 6.449372 4.401666 14 H 4.872849 4.643911 5.280027 5.776095 3.934271 15 C 2.510596 2.781211 3.460520 2.712690 1.517271 16 H 3.463816 3.797490 4.303562 3.694223 2.166348 17 H 2.782829 2.610856 3.784873 3.103514 2.149912 18 H 2.706157 3.069240 3.700458 2.451718 2.140970 19 O 2.436939 3.379342 2.706885 2.677494 1.430868 20 O 2.847018 3.793809 2.558789 3.307359 2.244153 21 O 2.685244 2.540259 2.747930 3.759617 2.400373 22 O 4.065445 3.904748 3.939342 5.148915 3.688498 23 H 4.178984 4.059089 3.809081 5.258769 4.066230 6 7 8 9 10 6 C 0.000000 7 H 1.301171 0.000000 8 C 1.511502 2.250725 0.000000 9 H 2.122823 2.451865 1.089273 0.000000 10 H 2.102713 2.478401 1.090031 1.747108 0.000000 11 C 2.561648 3.642737 1.529821 2.146817 2.175309 12 H 2.856001 4.033436 2.186285 3.068193 2.548281 13 H 3.484931 4.402989 2.154812 2.460725 2.498998 14 H 2.839648 3.975881 2.171795 2.499153 3.078889 15 C 2.605249 3.362599 3.102643 4.157201 2.981769 16 H 2.848614 3.581988 2.794195 3.854912 2.404118 17 H 2.901594 3.923523 3.386573 4.437090 3.545832 18 H 3.527116 4.062301 4.122113 5.154290 3.860122 19 O 2.294190 1.944220 3.028255 3.691910 2.643335 20 O 2.370685 1.284350 3.217591 3.490704 3.040793 21 O 1.376629 2.236196 2.460792 2.823390 3.335272 22 O 2.301208 2.901108 2.735177 2.575629 3.772153 23 H 2.791834 3.035431 3.467703 3.200061 4.424668 11 12 13 14 15 11 C 0.000000 12 H 1.088146 0.000000 13 H 1.089452 1.759940 0.000000 14 H 1.088196 1.762266 1.762047 0.000000 15 C 3.364548 2.727384 4.185178 3.976292 0.000000 16 H 2.970741 2.330615 3.566093 3.815365 1.087830 17 H 3.223679 2.426369 4.115829 3.614841 1.088987 18 H 4.433075 3.732261 5.202420 5.055047 1.089500 19 O 4.196568 4.137736 4.911456 4.845600 2.356981 20 O 4.634652 4.868966 5.330224 5.121025 3.561508 21 O 2.978834 3.285858 3.994664 2.732899 3.350221 22 O 3.117200 3.784994 3.918878 2.560763 4.592659 23 H 4.046862 4.694495 4.836702 3.523564 5.170362 16 17 18 19 20 16 H 0.000000 17 H 1.774312 0.000000 18 H 1.765971 1.765903 0.000000 19 O 2.575058 3.312914 2.638438 0.000000 20 O 3.792658 4.364025 3.954253 1.395443 0.000000 21 O 3.822961 3.233494 4.245607 3.454135 3.364689 22 O 4.859151 4.441124 5.563993 4.524020 4.163277 23 H 5.537533 5.082755 6.059150 4.798553 4.201030 21 22 23 21 O 0.000000 22 O 1.424636 0.000000 23 H 1.861023 0.963234 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697332 -0.825363 -1.226778 2 1 0 -1.153846 -0.906345 -2.166482 3 1 0 -1.715579 -1.800416 -0.746692 4 1 0 -2.721872 -0.522248 -1.438772 5 6 0 -1.061983 0.221897 -0.321096 6 6 0 0.331330 -0.238447 0.210249 7 1 0 -0.288760 -0.894982 1.146995 8 6 0 1.223826 0.755772 0.917086 9 1 0 1.844736 0.213062 1.628741 10 1 0 0.570782 1.402081 1.503590 11 6 0 2.127198 1.575401 -0.006211 12 1 0 1.556481 2.168741 -0.717753 13 1 0 2.732646 2.258642 0.588364 14 1 0 2.800329 0.929566 -0.566533 15 6 0 -1.099682 1.598260 -0.958526 16 1 0 -0.724551 2.361412 -0.280108 17 1 0 -0.503205 1.604650 -1.869605 18 1 0 -2.127663 1.846353 -1.220663 19 8 0 -1.775237 0.336320 0.914038 20 8 0 -1.484444 -0.836371 1.612248 21 8 0 0.929694 -1.056780 -0.721095 22 8 0 2.181171 -1.532951 -0.234621 23 1 0 1.980898 -2.467379 -0.113982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598962 1.0532833 0.9428638 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.0068576714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.9905753747 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts117.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 = 0.7600 S= 0.5050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130312513 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12955942D+03 **** Warning!!: The largest beta MO coefficient is 0.13227838D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.52D+01 3.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D+01 4.71D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D+00 1.45D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.43D-02 2.00D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.36D-04 1.45D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 4.94D-06 2.05D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 7.23D-08 1.77D-05. 53 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 8.99D-10 2.43D-06. 9 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 9.59D-12 1.99D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.04D-13 1.78D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 4.05D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 550 with 72 vectors. Isotropic polarizability for W= 0.000000 101.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35534 -19.33778 -19.31194 -19.30184 -10.37190 Alpha occ. eigenvalues -- -10.36772 -10.29815 -10.28845 -10.28174 -10.27792 Alpha occ. eigenvalues -- -1.27588 -1.24108 -1.06086 -0.98505 -0.89978 Alpha occ. eigenvalues -- -0.86891 -0.80366 -0.79656 -0.72197 -0.67673 Alpha occ. eigenvalues -- -0.63811 -0.62401 -0.60738 -0.56938 -0.55903 Alpha occ. eigenvalues -- -0.54589 -0.53332 -0.51617 -0.49579 -0.49549 Alpha occ. eigenvalues -- -0.48039 -0.47133 -0.46589 -0.45140 -0.44802 Alpha occ. eigenvalues -- -0.43596 -0.42642 -0.41350 -0.39949 -0.33185 Alpha occ. eigenvalues -- -0.30957 Alpha virt. eigenvalues -- 0.02530 0.03305 0.03575 0.04378 0.04799 Alpha virt. eigenvalues -- 0.05320 0.05713 0.05963 0.06688 0.07359 Alpha virt. eigenvalues -- 0.07668 0.07983 0.08259 0.09257 0.09738 Alpha virt. eigenvalues -- 0.10213 0.11144 0.11237 0.11994 0.12792 Alpha virt. eigenvalues -- 0.12859 0.13019 0.13306 0.13860 0.14173 Alpha virt. eigenvalues -- 0.14521 0.14903 0.15001 0.15579 0.15827 Alpha virt. eigenvalues -- 0.16538 0.16854 0.17421 0.17483 0.18150 Alpha virt. eigenvalues -- 0.18930 0.19116 0.19582 0.20674 0.20766 Alpha virt. eigenvalues -- 0.21558 0.21784 0.22025 0.22840 0.23676 Alpha virt. eigenvalues -- 0.23801 0.24115 0.24952 0.25369 0.25752 Alpha virt. eigenvalues -- 0.25925 0.26876 0.27009 0.27405 0.27684 Alpha virt. eigenvalues -- 0.28024 0.29102 0.29290 0.29763 0.30219 Alpha virt. eigenvalues -- 0.30387 0.30545 0.31316 0.31638 0.31945 Alpha virt. eigenvalues -- 0.32596 0.33492 0.33755 0.34260 0.34419 Alpha virt. eigenvalues -- 0.35433 0.35628 0.36359 0.36491 0.36672 Alpha virt. eigenvalues -- 0.37420 0.37975 0.38444 0.38976 0.39211 Alpha virt. eigenvalues -- 0.39948 0.40329 0.40625 0.40799 0.41121 Alpha virt. eigenvalues -- 0.41563 0.42161 0.42364 0.42717 0.43249 Alpha virt. eigenvalues -- 0.43718 0.43907 0.44454 0.44622 0.45038 Alpha virt. eigenvalues -- 0.45207 0.46087 0.46667 0.46856 0.47419 Alpha virt. eigenvalues -- 0.47766 0.48365 0.48490 0.48778 0.49478 Alpha virt. eigenvalues -- 0.49986 0.50896 0.51020 0.52542 0.52705 Alpha virt. eigenvalues -- 0.53083 0.53421 0.53885 0.54103 0.54517 Alpha virt. eigenvalues -- 0.55015 0.55862 0.56195 0.56245 0.57113 Alpha virt. eigenvalues -- 0.57289 0.58212 0.58558 0.58898 0.59668 Alpha virt. eigenvalues -- 0.60158 0.60492 0.61292 0.61679 0.62135 Alpha virt. eigenvalues -- 0.62540 0.63595 0.63935 0.64803 0.65383 Alpha virt. eigenvalues -- 0.65854 0.65977 0.66100 0.67187 0.68539 Alpha virt. eigenvalues -- 0.69274 0.69538 0.70680 0.71052 0.72043 Alpha virt. eigenvalues -- 0.72455 0.73181 0.73332 0.74134 0.74810 Alpha virt. eigenvalues -- 0.75337 0.75624 0.77351 0.77572 0.78178 Alpha virt. eigenvalues -- 0.78694 0.78916 0.79525 0.80869 0.81158 Alpha virt. eigenvalues -- 0.81816 0.82127 0.82681 0.83092 0.84045 Alpha virt. eigenvalues -- 0.84462 0.84914 0.85094 0.86396 0.87069 Alpha virt. eigenvalues -- 0.87133 0.87863 0.88101 0.88659 0.89243 Alpha virt. eigenvalues -- 0.89370 0.90019 0.91194 0.91965 0.92079 Alpha virt. eigenvalues -- 0.92580 0.93293 0.93782 0.94522 0.94556 Alpha virt. eigenvalues -- 0.95399 0.95718 0.96328 0.96686 0.97390 Alpha virt. eigenvalues -- 0.98217 0.98471 0.99302 0.99617 0.99963 Alpha virt. eigenvalues -- 1.01247 1.01809 1.02660 1.02923 1.03918 Alpha virt. eigenvalues -- 1.04725 1.05052 1.05703 1.05948 1.06187 Alpha virt. eigenvalues -- 1.07257 1.07670 1.08585 1.08791 1.09686 Alpha virt. eigenvalues -- 1.10332 1.11075 1.11267 1.11541 1.12794 Alpha virt. eigenvalues -- 1.12958 1.13906 1.14484 1.15464 1.16012 Alpha virt. eigenvalues -- 1.16522 1.17167 1.17457 1.17690 1.18865 Alpha virt. eigenvalues -- 1.19960 1.20439 1.20952 1.21798 1.22179 Alpha virt. eigenvalues -- 1.23011 1.23420 1.24290 1.24809 1.25909 Alpha virt. eigenvalues -- 1.26453 1.26577 1.27417 1.28243 1.29593 Alpha virt. eigenvalues -- 1.30557 1.30752 1.31701 1.31925 1.32895 Alpha virt. eigenvalues -- 1.33425 1.34225 1.34356 1.35636 1.36436 Alpha virt. eigenvalues -- 1.37231 1.38177 1.38728 1.39979 1.40551 Alpha virt. eigenvalues -- 1.41328 1.41605 1.42426 1.43227 1.43896 Alpha virt. eigenvalues -- 1.44394 1.44533 1.45801 1.45826 1.46088 Alpha virt. eigenvalues -- 1.46917 1.48165 1.48680 1.49092 1.50155 Alpha virt. eigenvalues -- 1.51307 1.52119 1.52715 1.53653 1.53963 Alpha virt. eigenvalues -- 1.54852 1.55624 1.56319 1.56512 1.57487 Alpha virt. eigenvalues -- 1.57652 1.58208 1.59099 1.59839 1.60026 Alpha virt. eigenvalues -- 1.60128 1.61394 1.62352 1.62833 1.63325 Alpha virt. eigenvalues -- 1.63838 1.64736 1.65091 1.65769 1.66262 Alpha virt. eigenvalues -- 1.66845 1.67005 1.67752 1.67850 1.68607 Alpha virt. eigenvalues -- 1.70128 1.70409 1.70602 1.71897 1.72222 Alpha virt. eigenvalues -- 1.73488 1.73767 1.74352 1.74973 1.75638 Alpha virt. eigenvalues -- 1.76423 1.76910 1.77952 1.78273 1.79268 Alpha virt. eigenvalues -- 1.79686 1.80196 1.80405 1.82182 1.82859 Alpha virt. eigenvalues -- 1.84489 1.85260 1.86549 1.87019 1.87215 Alpha virt. eigenvalues -- 1.87697 1.88546 1.89295 1.89756 1.90754 Alpha virt. eigenvalues -- 1.91405 1.93681 1.94640 1.95198 1.95370 Alpha virt. eigenvalues -- 1.96636 1.98079 1.99275 2.00171 2.00409 Alpha virt. eigenvalues -- 2.02082 2.02730 2.03394 2.03737 2.04637 Alpha virt. eigenvalues -- 2.05184 2.05796 2.06877 2.07167 2.09133 Alpha virt. eigenvalues -- 2.10413 2.11448 2.11895 2.12979 2.13739 Alpha virt. eigenvalues -- 2.14930 2.15400 2.16543 2.16767 2.17189 Alpha virt. eigenvalues -- 2.18252 2.18824 2.19907 2.20957 2.21343 Alpha virt. eigenvalues -- 2.22601 2.24294 2.24932 2.26160 2.27314 Alpha virt. eigenvalues -- 2.27856 2.29032 2.29707 2.30867 2.31808 Alpha virt. eigenvalues -- 2.33068 2.33769 2.34183 2.34876 2.36045 Alpha virt. eigenvalues -- 2.36292 2.38381 2.39475 2.40281 2.41738 Alpha virt. eigenvalues -- 2.42953 2.43449 2.44128 2.45617 2.46488 Alpha virt. eigenvalues -- 2.47992 2.50379 2.50972 2.52067 2.52800 Alpha virt. eigenvalues -- 2.55036 2.55510 2.57165 2.59285 2.60125 Alpha virt. eigenvalues -- 2.62131 2.62795 2.64531 2.65459 2.69177 Alpha virt. eigenvalues -- 2.69954 2.70656 2.73376 2.75322 2.75680 Alpha virt. eigenvalues -- 2.77364 2.78015 2.80350 2.81975 2.83206 Alpha virt. eigenvalues -- 2.85897 2.87161 2.88793 2.90038 2.92254 Alpha virt. eigenvalues -- 2.93694 2.94654 2.96333 2.98842 2.99639 Alpha virt. eigenvalues -- 3.02797 3.03705 3.04421 3.07774 3.08570 Alpha virt. eigenvalues -- 3.09797 3.13044 3.14926 3.17470 3.18889 Alpha virt. eigenvalues -- 3.20141 3.21825 3.24251 3.24917 3.26565 Alpha virt. eigenvalues -- 3.28586 3.29334 3.31011 3.31692 3.32342 Alpha virt. eigenvalues -- 3.34029 3.35626 3.36843 3.38219 3.39830 Alpha virt. eigenvalues -- 3.40658 3.42864 3.43384 3.44604 3.45680 Alpha virt. eigenvalues -- 3.46863 3.47939 3.48996 3.49051 3.50022 Alpha virt. eigenvalues -- 3.51072 3.51964 3.54089 3.55238 3.57467 Alpha virt. eigenvalues -- 3.57924 3.58599 3.58630 3.59191 3.60419 Alpha virt. eigenvalues -- 3.60654 3.62858 3.63658 3.65401 3.65883 Alpha virt. eigenvalues -- 3.65925 3.68874 3.69623 3.70446 3.71243 Alpha virt. eigenvalues -- 3.72036 3.72504 3.73608 3.74699 3.75667 Alpha virt. eigenvalues -- 3.78535 3.78740 3.79287 3.81096 3.81856 Alpha virt. eigenvalues -- 3.83333 3.84333 3.85299 3.85783 3.87264 Alpha virt. eigenvalues -- 3.88239 3.89761 3.91549 3.92119 3.93141 Alpha virt. eigenvalues -- 3.93784 3.95765 3.96785 3.97864 3.99238 Alpha virt. eigenvalues -- 4.00392 4.01412 4.02311 4.02900 4.04108 Alpha virt. eigenvalues -- 4.04770 4.06418 4.07118 4.07607 4.08692 Alpha virt. eigenvalues -- 4.09486 4.10621 4.11526 4.12480 4.14389 Alpha virt. eigenvalues -- 4.15240 4.16880 4.17630 4.19106 4.19536 Alpha virt. eigenvalues -- 4.20950 4.22146 4.22626 4.23965 4.26794 Alpha virt. eigenvalues -- 4.28005 4.29090 4.31174 4.31680 4.32558 Alpha virt. eigenvalues -- 4.34007 4.36860 4.39045 4.39478 4.41020 Alpha virt. eigenvalues -- 4.41735 4.43011 4.43651 4.44308 4.45444 Alpha virt. eigenvalues -- 4.47611 4.47925 4.48826 4.50278 4.52776 Alpha virt. eigenvalues -- 4.53669 4.54465 4.55581 4.56888 4.58810 Alpha virt. eigenvalues -- 4.60002 4.61531 4.62550 4.63873 4.64480 Alpha virt. eigenvalues -- 4.66291 4.67124 4.68633 4.69192 4.70367 Alpha virt. eigenvalues -- 4.71577 4.72793 4.75550 4.76111 4.77050 Alpha virt. eigenvalues -- 4.78991 4.79994 4.81229 4.82622 4.84639 Alpha virt. eigenvalues -- 4.85974 4.87875 4.89476 4.90390 4.90963 Alpha virt. eigenvalues -- 4.91476 4.94059 4.95927 4.97057 4.99817 Alpha virt. eigenvalues -- 5.01924 5.04016 5.04164 5.05820 5.06214 Alpha virt. eigenvalues -- 5.07442 5.08328 5.10225 5.10488 5.10896 Alpha virt. eigenvalues -- 5.13433 5.15083 5.16302 5.17936 5.19586 Alpha virt. eigenvalues -- 5.20735 5.22207 5.23116 5.23692 5.25861 Alpha virt. eigenvalues -- 5.27584 5.27790 5.28557 5.29819 5.33489 Alpha virt. eigenvalues -- 5.35309 5.36267 5.36838 5.40413 5.43058 Alpha virt. eigenvalues -- 5.43907 5.44528 5.46066 5.47227 5.48278 Alpha virt. eigenvalues -- 5.50131 5.51739 5.53731 5.55608 5.57747 Alpha virt. eigenvalues -- 5.58723 5.59651 5.62396 5.66927 5.70307 Alpha virt. eigenvalues -- 5.71835 5.73939 5.80496 5.84965 5.87483 Alpha virt. eigenvalues -- 5.88462 5.91352 5.92441 5.94763 5.97201 Alpha virt. eigenvalues -- 5.99111 6.00834 6.02310 6.04186 6.05612 Alpha virt. eigenvalues -- 6.06027 6.08416 6.11236 6.13536 6.18361 Alpha virt. eigenvalues -- 6.20318 6.22427 6.27806 6.31456 6.33298 Alpha virt. eigenvalues -- 6.38558 6.41901 6.45988 6.49793 6.52823 Alpha virt. eigenvalues -- 6.55019 6.56634 6.58460 6.61358 6.62690 Alpha virt. eigenvalues -- 6.66287 6.66626 6.67581 6.70837 6.73036 Alpha virt. eigenvalues -- 6.73441 6.76790 6.78079 6.79812 6.80812 Alpha virt. eigenvalues -- 6.84144 6.87800 6.92155 6.93617 6.96753 Alpha virt. eigenvalues -- 6.98341 6.99691 7.02359 7.06163 7.06885 Alpha virt. eigenvalues -- 7.09239 7.10501 7.11924 7.15962 7.18731 Alpha virt. eigenvalues -- 7.21667 7.25078 7.29346 7.35084 7.41430 Alpha virt. eigenvalues -- 7.42314 7.50163 7.53683 7.61833 7.67089 Alpha virt. eigenvalues -- 7.68559 7.76869 7.87491 7.94769 8.04493 Alpha virt. eigenvalues -- 8.26483 8.38238 8.49162 14.42057 15.42416 Alpha virt. eigenvalues -- 15.78501 15.96334 17.41158 17.73419 18.01061 Alpha virt. eigenvalues -- 18.28002 19.17046 19.84982 Beta occ. eigenvalues -- -19.35241 -19.33761 -19.31087 -19.28979 -10.36780 Beta occ. eigenvalues -- -10.36566 -10.29807 -10.28835 -10.28125 -10.27794 Beta occ. eigenvalues -- -1.27110 -1.22819 -1.05565 -0.96698 -0.89291 Beta occ. eigenvalues -- -0.86390 -0.80135 -0.78815 -0.71889 -0.66898 Beta occ. eigenvalues -- -0.63470 -0.60556 -0.60014 -0.56348 -0.55362 Beta occ. eigenvalues -- -0.53907 -0.52914 -0.51126 -0.49160 -0.48437 Beta occ. eigenvalues -- -0.47660 -0.46825 -0.46003 -0.44571 -0.43957 Beta occ. eigenvalues -- -0.42933 -0.41267 -0.40770 -0.38280 -0.31521 Beta virt. eigenvalues -- -0.04940 0.02612 0.03368 0.03619 0.04423 Beta virt. eigenvalues -- 0.04855 0.05366 0.05758 0.06009 0.06734 Beta virt. eigenvalues -- 0.07449 0.07726 0.08019 0.08528 0.09313 Beta virt. eigenvalues -- 0.09915 0.10273 0.11194 0.11327 0.12077 Beta virt. eigenvalues -- 0.12842 0.12922 0.13095 0.13499 0.13913 Beta virt. eigenvalues -- 0.14304 0.14597 0.15047 0.15070 0.15770 Beta virt. eigenvalues -- 0.15909 0.16675 0.16921 0.17507 0.17566 Beta virt. eigenvalues -- 0.18225 0.18986 0.19245 0.19635 0.20714 Beta virt. eigenvalues -- 0.21123 0.21807 0.21936 0.22131 0.22979 Beta virt. eigenvalues -- 0.23931 0.23976 0.24312 0.25142 0.25748 Beta virt. eigenvalues -- 0.25908 0.26019 0.26929 0.27136 0.27666 Beta virt. eigenvalues -- 0.27743 0.28086 0.29244 0.29389 0.29847 Beta virt. eigenvalues -- 0.30429 0.30498 0.30677 0.31566 0.31756 Beta virt. eigenvalues -- 0.32141 0.32845 0.33596 0.33894 0.34479 Beta virt. eigenvalues -- 0.34613 0.35539 0.35700 0.36471 0.36699 Beta virt. eigenvalues -- 0.36776 0.37551 0.38068 0.38526 0.39155 Beta virt. eigenvalues -- 0.39337 0.40134 0.40448 0.40721 0.40875 Beta virt. eigenvalues -- 0.41240 0.41703 0.42232 0.42418 0.42781 Beta virt. eigenvalues -- 0.43315 0.43878 0.44052 0.44518 0.44792 Beta virt. eigenvalues -- 0.45162 0.45396 0.46343 0.46757 0.46932 Beta virt. eigenvalues -- 0.47564 0.47917 0.48419 0.48553 0.49004 Beta virt. eigenvalues -- 0.49547 0.50029 0.50944 0.51110 0.52583 Beta virt. eigenvalues -- 0.52756 0.53289 0.53546 0.54022 0.54165 Beta virt. eigenvalues -- 0.54581 0.55094 0.56019 0.56252 0.56364 Beta virt. eigenvalues -- 0.57209 0.57367 0.58303 0.58647 0.58995 Beta virt. eigenvalues -- 0.59821 0.60229 0.60544 0.61351 0.61771 Beta virt. eigenvalues -- 0.62186 0.62648 0.63675 0.64007 0.64898 Beta virt. eigenvalues -- 0.65426 0.65966 0.66011 0.66237 0.67278 Beta virt. eigenvalues -- 0.68646 0.69336 0.69587 0.70774 0.71164 Beta virt. eigenvalues -- 0.72173 0.72543 0.73281 0.73413 0.74182 Beta virt. eigenvalues -- 0.75003 0.75398 0.75752 0.77405 0.77706 Beta virt. eigenvalues -- 0.78226 0.78739 0.79027 0.79754 0.80986 Beta virt. eigenvalues -- 0.81243 0.81855 0.82170 0.82749 0.83136 Beta virt. eigenvalues -- 0.84113 0.84592 0.84993 0.85173 0.86458 Beta virt. eigenvalues -- 0.87124 0.87195 0.87935 0.88160 0.88759 Beta virt. eigenvalues -- 0.89299 0.89557 0.90076 0.91219 0.92087 Beta virt. eigenvalues -- 0.92144 0.92647 0.93341 0.93872 0.94573 Beta virt. eigenvalues -- 0.94684 0.95450 0.95835 0.96416 0.96760 Beta virt. eigenvalues -- 0.97513 0.98282 0.98566 0.99395 0.99675 Beta virt. eigenvalues -- 1.00005 1.01372 1.01896 1.02737 1.03234 Beta virt. eigenvalues -- 1.03994 1.04859 1.05188 1.05825 1.06064 Beta virt. eigenvalues -- 1.06252 1.07306 1.07792 1.08675 1.08854 Beta virt. eigenvalues -- 1.09804 1.10411 1.11173 1.11360 1.11621 Beta virt. eigenvalues -- 1.12855 1.13060 1.13988 1.14540 1.15516 Beta virt. eigenvalues -- 1.16110 1.16557 1.17237 1.17582 1.17794 Beta virt. eigenvalues -- 1.18943 1.20044 1.20508 1.21024 1.21893 Beta virt. eigenvalues -- 1.22234 1.23033 1.23543 1.24341 1.24850 Beta virt. eigenvalues -- 1.25942 1.26527 1.26637 1.27503 1.28339 Beta virt. eigenvalues -- 1.29632 1.30651 1.30854 1.31748 1.32119 Beta virt. eigenvalues -- 1.32949 1.33508 1.34255 1.34420 1.35733 Beta virt. eigenvalues -- 1.36564 1.37255 1.38248 1.38801 1.40129 Beta virt. eigenvalues -- 1.40652 1.41420 1.41676 1.42524 1.43320 Beta virt. eigenvalues -- 1.43976 1.44547 1.44641 1.45875 1.45949 Beta virt. eigenvalues -- 1.46159 1.47000 1.48292 1.48755 1.49127 Beta virt. eigenvalues -- 1.50254 1.51389 1.52265 1.52794 1.53786 Beta virt. eigenvalues -- 1.54133 1.54936 1.55695 1.56466 1.56592 Beta virt. eigenvalues -- 1.57554 1.57743 1.58322 1.59211 1.59992 Beta virt. eigenvalues -- 1.60106 1.60190 1.61474 1.62435 1.63020 Beta virt. eigenvalues -- 1.63461 1.63938 1.64796 1.65226 1.65838 Beta virt. eigenvalues -- 1.66353 1.66932 1.67109 1.67853 1.67988 Beta virt. eigenvalues -- 1.68708 1.70285 1.70535 1.70715 1.71981 Beta virt. eigenvalues -- 1.72363 1.73649 1.73901 1.74565 1.75077 Beta virt. eigenvalues -- 1.75881 1.76510 1.77025 1.78083 1.78407 Beta virt. eigenvalues -- 1.79368 1.79822 1.80423 1.80487 1.82255 Beta virt. eigenvalues -- 1.83081 1.84648 1.85340 1.86628 1.87155 Beta virt. eigenvalues -- 1.87389 1.87834 1.88660 1.89382 1.89880 Beta virt. eigenvalues -- 1.90898 1.91517 1.93876 1.94924 1.95418 Beta virt. eigenvalues -- 1.95556 1.96815 1.98313 1.99416 2.00398 Beta virt. eigenvalues -- 2.00557 2.02204 2.02929 2.03488 2.03914 Beta virt. eigenvalues -- 2.04689 2.05295 2.05919 2.06943 2.07311 Beta virt. eigenvalues -- 2.09290 2.10521 2.11581 2.12006 2.13158 Beta virt. eigenvalues -- 2.13857 2.14994 2.15596 2.16702 2.16926 Beta virt. eigenvalues -- 2.17378 2.18378 2.18966 2.20161 2.21070 Beta virt. eigenvalues -- 2.21444 2.22683 2.24522 2.25043 2.26391 Beta virt. eigenvalues -- 2.27469 2.28002 2.29225 2.30038 2.31083 Beta virt. eigenvalues -- 2.32079 2.33422 2.33898 2.34360 2.35057 Beta virt. eigenvalues -- 2.36323 2.36541 2.38586 2.39797 2.40628 Beta virt. eigenvalues -- 2.41925 2.43205 2.43675 2.44420 2.45939 Beta virt. eigenvalues -- 2.46693 2.48168 2.50662 2.51217 2.52306 Beta virt. eigenvalues -- 2.52960 2.55302 2.55685 2.57340 2.59512 Beta virt. eigenvalues -- 2.60377 2.62394 2.63196 2.64987 2.65626 Beta virt. eigenvalues -- 2.69373 2.70194 2.70883 2.73576 2.75632 Beta virt. eigenvalues -- 2.75884 2.77709 2.78306 2.80489 2.82202 Beta virt. eigenvalues -- 2.83469 2.86187 2.87499 2.88987 2.90389 Beta virt. eigenvalues -- 2.92481 2.93895 2.95078 2.96646 2.99105 Beta virt. eigenvalues -- 2.99889 3.03052 3.03970 3.05068 3.08132 Beta virt. eigenvalues -- 3.08923 3.10081 3.13295 3.15150 3.17674 Beta virt. eigenvalues -- 3.19154 3.20470 3.22043 3.24467 3.25108 Beta virt. eigenvalues -- 3.26874 3.28840 3.29550 3.31387 3.31991 Beta virt. eigenvalues -- 3.32621 3.34314 3.36097 3.36990 3.38404 Beta virt. eigenvalues -- 3.40105 3.40845 3.43049 3.43560 3.44820 Beta virt. eigenvalues -- 3.45886 3.47115 3.48171 3.49132 3.49333 Beta virt. eigenvalues -- 3.50198 3.51374 3.52096 3.54257 3.55357 Beta virt. eigenvalues -- 3.57626 3.58175 3.58811 3.58909 3.59330 Beta virt. eigenvalues -- 3.60657 3.61072 3.63134 3.63887 3.65581 Beta virt. eigenvalues -- 3.66117 3.66166 3.69205 3.69868 3.70644 Beta virt. eigenvalues -- 3.71471 3.72227 3.72681 3.73719 3.74853 Beta virt. eigenvalues -- 3.75903 3.78658 3.78842 3.79474 3.81288 Beta virt. eigenvalues -- 3.82041 3.83453 3.84581 3.85505 3.86086 Beta virt. eigenvalues -- 3.87414 3.88395 3.90405 3.91664 3.92545 Beta virt. eigenvalues -- 3.93350 3.94009 3.95948 3.97002 3.98083 Beta virt. eigenvalues -- 3.99474 4.00637 4.01594 4.02592 4.03116 Beta virt. eigenvalues -- 4.04304 4.05014 4.06686 4.07323 4.07685 Beta virt. eigenvalues -- 4.08891 4.09684 4.10778 4.11784 4.12684 Beta virt. eigenvalues -- 4.14742 4.15421 4.17143 4.17804 4.19334 Beta virt. eigenvalues -- 4.19837 4.21193 4.22439 4.22840 4.24184 Beta virt. eigenvalues -- 4.27012 4.28312 4.29338 4.31334 4.31962 Beta virt. eigenvalues -- 4.32834 4.34378 4.37160 4.39390 4.39909 Beta virt. eigenvalues -- 4.41225 4.41908 4.43287 4.43955 4.44782 Beta virt. eigenvalues -- 4.45661 4.47915 4.48106 4.49014 4.50460 Beta virt. eigenvalues -- 4.53010 4.53844 4.54770 4.55726 4.57105 Beta virt. eigenvalues -- 4.58937 4.60285 4.61836 4.62770 4.64092 Beta virt. eigenvalues -- 4.64665 4.66398 4.67349 4.68800 4.69318 Beta virt. eigenvalues -- 4.70478 4.71815 4.72908 4.75699 4.76239 Beta virt. eigenvalues -- 4.77223 4.79215 4.80150 4.81372 4.82872 Beta virt. eigenvalues -- 4.84922 4.86117 4.88071 4.89553 4.90683 Beta virt. eigenvalues -- 4.91032 4.91600 4.94210 4.96057 4.97263 Beta virt. eigenvalues -- 5.00047 5.02127 5.04157 5.04263 5.05908 Beta virt. eigenvalues -- 5.06308 5.07550 5.08464 5.10374 5.10587 Beta virt. eigenvalues -- 5.11024 5.13570 5.15213 5.16628 5.18030 Beta virt. eigenvalues -- 5.19701 5.20870 5.22310 5.23269 5.23789 Beta virt. eigenvalues -- 5.26000 5.27638 5.27869 5.28700 5.30041 Beta virt. eigenvalues -- 5.33609 5.35379 5.36380 5.36989 5.40538 Beta virt. eigenvalues -- 5.43185 5.44087 5.44652 5.46231 5.47342 Beta virt. eigenvalues -- 5.48331 5.50234 5.51832 5.54088 5.55842 Beta virt. eigenvalues -- 5.57869 5.58860 5.59842 5.62476 5.67032 Beta virt. eigenvalues -- 5.70577 5.72110 5.74407 5.80970 5.85266 Beta virt. eigenvalues -- 5.87601 5.88594 5.91455 5.92793 5.95132 Beta virt. eigenvalues -- 5.97410 5.99475 6.01033 6.02384 6.04335 Beta virt. eigenvalues -- 6.05718 6.06183 6.08662 6.11429 6.13676 Beta virt. eigenvalues -- 6.19011 6.20691 6.22774 6.28659 6.31699 Beta virt. eigenvalues -- 6.33873 6.38943 6.42138 6.46108 6.50474 Beta virt. eigenvalues -- 6.53412 6.55313 6.56822 6.58836 6.61531 Beta virt. eigenvalues -- 6.63958 6.66614 6.67537 6.68356 6.71619 Beta virt. eigenvalues -- 6.73498 6.73888 6.78021 6.78783 6.80195 Beta virt. eigenvalues -- 6.81232 6.84453 6.88544 6.92560 6.94773 Beta virt. eigenvalues -- 6.97042 6.98855 7.00262 7.03543 7.06773 Beta virt. eigenvalues -- 7.07453 7.10691 7.12607 7.12822 7.16555 Beta virt. eigenvalues -- 7.19322 7.23113 7.25960 7.30587 7.36336 Beta virt. eigenvalues -- 7.42006 7.42958 7.50823 7.54512 7.63484 Beta virt. eigenvalues -- 7.67445 7.69783 7.78219 7.87826 7.95669 Beta virt. eigenvalues -- 8.06380 8.26610 8.38472 8.49651 14.43589 Beta virt. eigenvalues -- 15.42721 15.78667 15.96522 17.41301 17.73594 Beta virt. eigenvalues -- 18.01186 18.28124 19.17441 19.85108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.176338 0.384010 0.395003 0.549045 -0.727031 -0.001299 2 H 0.384010 0.390053 -0.022275 0.016668 0.038452 -0.018115 3 H 0.395003 -0.022275 0.414885 -0.012832 -0.060295 -0.060862 4 H 0.549045 0.016668 -0.012832 0.432010 -0.088583 -0.036556 5 C -0.727031 0.038452 -0.060295 -0.088583 7.092030 -0.712229 6 C -0.001299 -0.018115 -0.060862 -0.036556 -0.712229 7.510619 7 H -0.082871 -0.019666 -0.005503 -0.011194 -0.151193 0.228336 8 C -0.018926 0.005388 -0.002622 0.006951 0.047422 -0.240244 9 H -0.006217 0.000872 -0.000774 0.000165 0.036232 -0.096940 10 H -0.001608 0.001483 -0.001177 0.000763 -0.044009 -0.179891 11 C 0.002655 0.000742 -0.001459 0.000735 -0.042423 0.086151 12 H 0.001280 -0.001393 -0.000019 -0.000346 -0.019576 0.019696 13 H 0.001596 0.000330 -0.000038 0.000179 -0.000988 0.006049 14 H 0.001113 -0.000087 -0.000096 0.000062 -0.004504 -0.032027 15 C -0.170847 -0.026122 0.016638 -0.032022 -0.691676 -0.196554 16 H 0.019600 0.005718 0.001892 0.003418 0.048758 -0.171534 17 H -0.017342 -0.005395 -0.001810 -0.000244 0.005477 0.015431 18 H -0.070505 -0.015085 0.004439 -0.026520 -0.229138 0.061392 19 O 0.102149 -0.010045 0.004209 0.003749 -0.623811 0.195282 20 O -0.035841 -0.008051 0.005293 -0.003783 0.011586 -0.360025 21 O 0.028371 0.008094 0.020929 0.005706 0.006637 -0.481967 22 O -0.005996 -0.004397 -0.001170 0.000333 0.028037 -0.241867 23 H -0.000428 0.000360 0.000249 -0.000335 -0.003750 0.024879 7 8 9 10 11 12 1 C -0.082871 -0.018926 -0.006217 -0.001608 0.002655 0.001280 2 H -0.019666 0.005388 0.000872 0.001483 0.000742 -0.001393 3 H -0.005503 -0.002622 -0.000774 -0.001177 -0.001459 -0.000019 4 H -0.011194 0.006951 0.000165 0.000763 0.000735 -0.000346 5 C -0.151193 0.047422 0.036232 -0.044009 -0.042423 -0.019576 6 C 0.228336 -0.240244 -0.096940 -0.179891 0.086151 0.019696 7 H 0.687673 -0.079625 -0.073474 -0.064269 0.029000 0.007656 8 C -0.079625 5.776686 0.390780 0.433966 -0.056415 -0.002933 9 H -0.073474 0.390780 0.739355 -0.102944 -0.120097 0.004179 10 H -0.064269 0.433966 -0.102944 0.690638 -0.049849 -0.016085 11 C 0.029000 -0.056415 -0.120097 -0.049849 6.015144 0.337202 12 H 0.007656 -0.002933 0.004179 -0.016085 0.337202 0.371688 13 H 0.001246 -0.032732 -0.027827 -0.000162 0.466056 -0.014121 14 H 0.001688 0.001320 -0.020095 0.005423 0.407494 -0.007631 15 C 0.062328 -0.006204 -0.001371 -0.004500 -0.023349 0.029234 16 H -0.014698 0.026465 0.006915 0.010094 -0.017780 -0.014452 17 H 0.000239 0.004806 -0.001293 0.000639 -0.004817 0.003418 18 H 0.016072 -0.017790 -0.001107 -0.007366 0.003782 0.004536 19 O -0.006813 -0.001951 0.011392 0.011203 0.004024 -0.001457 20 O 0.065527 0.080990 -0.004135 0.059417 -0.007354 -0.000685 21 O -0.023828 0.026319 -0.013942 0.027707 0.005518 0.000588 22 O 0.016195 -0.012298 0.005727 0.014631 0.002715 0.000689 23 H 0.013854 -0.010435 -0.010262 0.000727 -0.004664 -0.000030 13 14 15 16 17 18 1 C 0.001596 0.001113 -0.170847 0.019600 -0.017342 -0.070505 2 H 0.000330 -0.000087 -0.026122 0.005718 -0.005395 -0.015085 3 H -0.000038 -0.000096 0.016638 0.001892 -0.001810 0.004439 4 H 0.000179 0.000062 -0.032022 0.003418 -0.000244 -0.026520 5 C -0.000988 -0.004504 -0.691676 0.048758 0.005477 -0.229138 6 C 0.006049 -0.032027 -0.196554 -0.171534 0.015431 0.061392 7 H 0.001246 0.001688 0.062328 -0.014698 0.000239 0.016072 8 C -0.032732 0.001320 -0.006204 0.026465 0.004806 -0.017790 9 H -0.027827 -0.020095 -0.001371 0.006915 -0.001293 -0.001107 10 H -0.000162 0.005423 -0.004500 0.010094 0.000639 -0.007366 11 C 0.466056 0.407494 -0.023349 -0.017780 -0.004817 0.003782 12 H -0.014121 -0.007631 0.029234 -0.014452 0.003418 0.004536 13 H 0.367644 0.023582 -0.005736 -0.003363 -0.000641 0.000109 14 H 0.023582 0.348202 0.003245 0.001803 -0.001148 0.000372 15 C -0.005736 0.003245 6.977037 0.330547 0.323878 0.599735 16 H -0.003363 0.001803 0.330547 0.604308 -0.053857 -0.082202 17 H -0.000641 -0.001148 0.323878 -0.053857 0.395364 -0.012277 18 H 0.000109 0.000372 0.599735 -0.082202 -0.012277 0.595811 19 O 0.000247 0.000236 0.053977 0.039628 0.001353 -0.021957 20 O -0.000441 0.000180 0.002820 -0.003939 -0.000941 0.005326 21 O 0.001192 0.019390 -0.008784 0.005890 0.003460 -0.007924 22 O -0.002043 -0.029374 0.010163 0.000707 0.000778 -0.000216 23 H -0.000170 0.004428 0.000179 -0.000088 -0.000005 0.000018 19 20 21 22 23 1 C 0.102149 -0.035841 0.028371 -0.005996 -0.000428 2 H -0.010045 -0.008051 0.008094 -0.004397 0.000360 3 H 0.004209 0.005293 0.020929 -0.001170 0.000249 4 H 0.003749 -0.003783 0.005706 0.000333 -0.000335 5 C -0.623811 0.011586 0.006637 0.028037 -0.003750 6 C 0.195282 -0.360025 -0.481967 -0.241867 0.024879 7 H -0.006813 0.065527 -0.023828 0.016195 0.013854 8 C -0.001951 0.080990 0.026319 -0.012298 -0.010435 9 H 0.011392 -0.004135 -0.013942 0.005727 -0.010262 10 H 0.011203 0.059417 0.027707 0.014631 0.000727 11 C 0.004024 -0.007354 0.005518 0.002715 -0.004664 12 H -0.001457 -0.000685 0.000588 0.000689 -0.000030 13 H 0.000247 -0.000441 0.001192 -0.002043 -0.000170 14 H 0.000236 0.000180 0.019390 -0.029374 0.004428 15 C 0.053977 0.002820 -0.008784 0.010163 0.000179 16 H 0.039628 -0.003939 0.005890 0.000707 -0.000088 17 H 0.001353 -0.000941 0.003460 0.000778 -0.000005 18 H -0.021957 0.005326 -0.007924 -0.000216 0.000018 19 O 9.081013 -0.215951 0.014490 0.002400 0.000543 20 O -0.215951 8.929577 0.014681 0.011682 -0.000288 21 O 0.014490 0.014681 9.084560 -0.210234 0.044766 22 O 0.002400 0.011682 -0.210234 8.610664 0.080462 23 H 0.000543 -0.000288 0.044766 0.080462 0.749747 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006350 -0.002487 0.001325 0.003310 0.005656 -0.024296 2 H -0.002487 0.000249 -0.000225 -0.001678 0.003839 0.015234 3 H 0.001325 -0.000225 0.001902 0.000108 -0.001561 -0.016473 4 H 0.003310 -0.001678 0.000108 0.007419 -0.009097 -0.013001 5 C 0.005656 0.003839 -0.001561 -0.009097 0.019665 -0.052026 6 C -0.024296 0.015234 -0.016473 -0.013001 -0.052026 1.260436 7 H -0.003403 -0.000102 0.000820 -0.000579 -0.006463 0.052438 8 C 0.003247 -0.004170 0.003650 0.001898 0.020986 -0.211133 9 H 0.000032 -0.000170 0.000139 0.000025 -0.001263 -0.028667 10 H 0.001231 -0.000346 0.000424 0.000258 0.000189 -0.034702 11 C -0.000669 0.000191 -0.000085 -0.000068 0.000125 0.011831 12 H -0.000084 0.000216 -0.000104 -0.000070 0.000472 0.001872 13 H -0.000085 0.000007 -0.000003 0.000013 0.001202 0.003714 14 H 0.000017 0.000032 0.000003 -0.000008 0.000183 0.000888 15 C 0.007476 -0.004177 0.002402 0.005477 -0.037106 -0.044879 16 H 0.001221 -0.000480 0.000191 0.000822 -0.003192 -0.002071 17 H -0.001757 0.000962 -0.000339 -0.001271 0.011471 0.010891 18 H 0.000341 0.000028 0.000193 0.000385 -0.004714 -0.008762 19 O -0.005616 -0.000877 0.002633 0.000622 0.010273 0.001628 20 O 0.008353 -0.000533 -0.001063 0.002135 0.022722 -0.206394 21 O 0.006586 -0.004915 0.003544 0.002914 0.008208 -0.122078 22 O 0.000827 -0.001692 0.001405 0.000283 0.003076 -0.064142 23 H -0.000119 0.000194 -0.000101 -0.000048 -0.000726 0.014504 7 8 9 10 11 12 1 C -0.003403 0.003247 0.000032 0.001231 -0.000669 -0.000084 2 H -0.000102 -0.004170 -0.000170 -0.000346 0.000191 0.000216 3 H 0.000820 0.003650 0.000139 0.000424 -0.000085 -0.000104 4 H -0.000579 0.001898 0.000025 0.000258 -0.000068 -0.000070 5 C -0.006463 0.020986 -0.001263 0.000189 0.000125 0.000472 6 C 0.052438 -0.211133 -0.028667 -0.034702 0.011831 0.001872 7 H -0.088440 0.002151 0.003652 -0.000356 -0.001598 -0.000686 8 C 0.002151 0.052547 0.015367 0.009320 -0.006161 -0.000498 9 H 0.003652 0.015367 0.011448 0.003711 -0.001031 -0.000329 10 H -0.000356 0.009320 0.003711 0.003481 -0.003601 0.000025 11 C -0.001598 -0.006161 -0.001031 -0.003601 0.041368 -0.004281 12 H -0.000686 -0.000498 -0.000329 0.000025 -0.004281 0.002758 13 H -0.000291 -0.004183 -0.001346 -0.001394 0.002542 0.000005 14 H 0.000245 -0.000673 -0.000745 0.000468 -0.000747 0.000565 15 C -0.003580 0.018990 0.002382 0.002965 -0.001071 -0.001283 16 H -0.001431 0.000780 0.000424 0.000568 -0.000798 0.000592 17 H -0.000002 -0.004924 -0.000233 -0.001167 0.000818 0.000602 18 H -0.000042 0.002634 0.000090 0.000494 0.000144 -0.000423 19 O 0.003003 -0.007922 -0.000373 -0.004295 0.001002 0.000108 20 O -0.064900 0.042653 0.004881 0.010435 -0.002233 -0.000407 21 O -0.000806 0.009356 -0.000343 0.001899 -0.000421 0.001388 22 O 0.001137 0.024501 0.003554 0.001562 -0.001931 -0.001179 23 H -0.000807 -0.004366 -0.000467 -0.000222 0.000187 0.000107 13 14 15 16 17 18 1 C -0.000085 0.000017 0.007476 0.001221 -0.001757 0.000341 2 H 0.000007 0.000032 -0.004177 -0.000480 0.000962 0.000028 3 H -0.000003 0.000003 0.002402 0.000191 -0.000339 0.000193 4 H 0.000013 -0.000008 0.005477 0.000822 -0.001271 0.000385 5 C 0.001202 0.000183 -0.037106 -0.003192 0.011471 -0.004714 6 C 0.003714 0.000888 -0.044879 -0.002071 0.010891 -0.008762 7 H -0.000291 0.000245 -0.003580 -0.001431 -0.000002 -0.000042 8 C -0.004183 -0.000673 0.018990 0.000780 -0.004924 0.002634 9 H -0.001346 -0.000745 0.002382 0.000424 -0.000233 0.000090 10 H -0.001394 0.000468 0.002965 0.000568 -0.001167 0.000494 11 C 0.002542 -0.000747 -0.001071 -0.000798 0.000818 0.000144 12 H 0.000005 0.000565 -0.001283 0.000592 0.000602 -0.000423 13 H 0.001683 -0.000233 -0.000780 -0.000018 0.000182 0.000034 14 H -0.000233 -0.001738 0.000069 -0.000059 0.000062 -0.000031 15 C -0.000780 0.000069 0.046739 0.003115 -0.017571 0.009614 16 H -0.000018 -0.000059 0.003115 -0.001903 -0.001579 0.002184 17 H 0.000182 0.000062 -0.017571 -0.001579 0.009988 -0.002586 18 H 0.000034 -0.000031 0.009614 0.002184 -0.002586 -0.000338 19 O 0.000116 0.000000 0.005187 -0.000325 -0.000087 0.003080 20 O -0.000246 0.000002 0.011096 0.002808 -0.001327 -0.000841 21 O 0.000210 -0.000330 0.004717 0.000170 -0.002066 0.001287 22 O -0.000568 -0.000239 0.003462 0.000265 -0.000507 0.000110 23 H -0.000009 -0.000021 -0.000514 -0.000089 -0.000001 -0.000002 19 20 21 22 23 1 C -0.005616 0.008353 0.006586 0.000827 -0.000119 2 H -0.000877 -0.000533 -0.004915 -0.001692 0.000194 3 H 0.002633 -0.001063 0.003544 0.001405 -0.000101 4 H 0.000622 0.002135 0.002914 0.000283 -0.000048 5 C 0.010273 0.022722 0.008208 0.003076 -0.000726 6 C 0.001628 -0.206394 -0.122078 -0.064142 0.014504 7 H 0.003003 -0.064900 -0.000806 0.001137 -0.000807 8 C -0.007922 0.042653 0.009356 0.024501 -0.004366 9 H -0.000373 0.004881 -0.000343 0.003554 -0.000467 10 H -0.004295 0.010435 0.001899 0.001562 -0.000222 11 C 0.001002 -0.002233 -0.000421 -0.001931 0.000187 12 H 0.000108 -0.000407 0.001388 -0.001179 0.000107 13 H 0.000116 -0.000246 0.000210 -0.000568 -0.000009 14 H 0.000000 0.000002 -0.000330 -0.000239 -0.000021 15 C 0.005187 0.011096 0.004717 0.003462 -0.000514 16 H -0.000325 0.002808 0.000170 0.000265 -0.000089 17 H -0.000087 -0.001327 -0.002066 -0.000507 -0.000001 18 H 0.003080 -0.000841 0.001287 0.000110 -0.000002 19 O 0.047061 -0.035479 -0.000473 -0.000841 0.000071 20 O -0.035479 0.647401 0.020136 0.007203 -0.001314 21 O -0.000473 0.020136 0.166187 -0.010171 0.001419 22 O -0.000841 0.007203 -0.010171 0.033342 -0.006291 23 H 0.000071 -0.001314 0.001419 -0.006291 0.003031 Mulliken charges and spin densities: 1 2 1 C -1.522246 -0.005244 2 H 0.278462 -0.000898 3 H 0.307396 -0.001216 4 H 0.192631 -0.000150 5 C 2.084575 -0.008080 6 C 0.682277 0.544811 7 H 0.403321 -0.110039 8 C -0.318920 -0.035951 9 H 0.284861 0.010738 10 H 0.215169 -0.009053 11 C -1.033008 0.033514 12 H 0.298563 -0.000631 13 H 0.220032 0.000550 14 H 0.276426 -0.002291 15 C -1.242614 0.012731 16 H 0.256168 0.001194 17 H 0.344928 -0.000440 18 H 0.200494 0.002878 19 O -0.643909 0.018495 20 O -0.545646 0.465088 21 O -0.571619 0.086417 22 O -0.277587 -0.006835 23 H 0.110245 0.004415 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.743756 -0.007508 5 C 2.084575 -0.008080 6 C 0.682277 0.544811 8 C 0.181110 -0.034267 11 C -0.237988 0.031141 15 C -0.441024 0.016363 19 O -0.643909 0.018495 20 O -0.142325 0.355049 21 O -0.571619 0.086417 22 O -0.167341 -0.002420 APT charges: 1 1 C -0.026035 2 H 0.016923 3 H 0.012846 4 H -0.000075 5 C 0.340708 6 C 0.617402 7 H -0.274023 8 C -0.023571 9 H -0.001689 10 H 0.013618 11 C 0.054733 12 H -0.007838 13 H -0.026610 14 H 0.010773 15 C 0.009021 16 H 0.001483 17 H 0.018091 18 H 0.000884 19 O -0.337052 20 O 0.011559 21 O -0.390430 22 O -0.278198 23 H 0.257480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003659 5 C 0.340708 6 C 0.617402 8 C -0.011642 11 C 0.031058 15 C 0.029478 19 O -0.337052 20 O -0.262463 21 O -0.390430 22 O -0.020718 Electronic spatial extent (au): = 1490.0502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9319 Y= -0.1551 Z= -1.7159 Tot= 2.5886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1813 YY= -54.4585 ZZ= -65.0525 XY= -3.0098 XZ= 7.3339 YZ= -0.2191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6172 YY= 7.1056 ZZ= -3.4884 XY= -3.0098 XZ= 7.3339 YZ= -0.2191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6173 YYY= -31.9430 ZZZ= -2.3380 XYY= 14.1970 XXY= -5.4211 XXZ= -4.8497 XZZ= 6.7015 YZZ= 0.0109 YYZ= 2.1516 XYZ= -1.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.6882 YYYY= -480.9324 ZZZZ= -398.8642 XXXY= -26.4070 XXXZ= 10.5982 YYYX= -61.6147 YYYZ= 3.6975 ZZZX= -4.5482 ZZZY= 4.2507 XXYY= -226.6931 XXZZ= -233.2525 YYZZ= -158.0972 XXYZ= 0.2377 YYXZ= 1.6391 ZZXY= -7.6758 N-N= 6.229905753747D+02 E-N=-2.503797115302D+03 KE= 5.340390053777D+02 Exact polarizability: 118.558 -0.005 94.395 -4.705 -2.869 90.330 Approx polarizability: 117.075 -4.094 102.476 -7.756 -4.622 103.855 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00119 -1.34340 -0.47936 -0.44811 2 H(1) -0.00005 -0.23426 -0.08359 -0.07814 3 H(1) -0.00012 -0.54870 -0.19579 -0.18303 4 H(1) 0.00000 0.01076 0.00384 0.00359 5 C(13) -0.01532 -17.22012 -6.14457 -5.74401 6 C(13) 0.04394 49.39184 17.62424 16.47534 7 H(1) -0.01296 -57.91494 -20.66549 -19.31834 8 C(13) 0.00415 4.66429 1.66433 1.55584 9 H(1) 0.00510 22.78017 8.12853 7.59865 10 H(1) -0.00017 -0.75599 -0.26976 -0.25217 11 C(13) 0.01674 18.82114 6.71585 6.27806 12 H(1) -0.00044 -1.96308 -0.70047 -0.65481 13 H(1) 0.00105 4.68500 1.67172 1.56275 14 H(1) -0.00048 -2.13090 -0.76036 -0.71079 15 C(13) 0.00391 4.39928 1.56977 1.46744 16 H(1) -0.00017 -0.74437 -0.26561 -0.24830 17 H(1) 0.00022 0.97848 0.34915 0.32639 18 H(1) 0.00139 6.21853 2.21892 2.07428 19 O(17) 0.04270 -25.88463 -9.23628 -8.63418 20 O(17) 0.04302 -26.07834 -9.30540 -8.69880 21 O(17) 0.02415 -14.63906 -5.22358 -4.88306 22 O(17) 0.02720 -16.48752 -5.88316 -5.49964 23 H(1) 0.00132 5.88641 2.10042 1.96350 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001071 -0.005351 0.004280 2 Atom -0.000914 -0.003598 0.004512 3 Atom -0.000515 -0.002808 0.003323 4 Atom 0.000667 -0.003249 0.002582 5 Atom 0.022249 -0.013658 -0.008591 6 Atom -0.256171 0.102754 0.153417 7 Atom 0.070309 -0.072967 0.002657 8 Atom 0.000115 0.017405 -0.017520 9 Atom 0.006442 -0.007061 0.000619 10 Atom -0.004385 0.006409 -0.002024 11 Atom 0.008276 -0.000574 -0.007702 12 Atom -0.001620 0.003070 -0.001450 13 Atom 0.000413 0.000578 -0.000991 14 Atom 0.004021 -0.001120 -0.002901 15 Atom -0.005352 0.008831 -0.003479 16 Atom -0.002505 0.005653 -0.003148 17 Atom -0.002583 0.000261 0.002322 18 Atom 0.000098 0.000311 -0.000409 19 Atom 0.183255 -0.137486 -0.045769 20 Atom 1.963874 -1.025381 -0.938492 21 Atom 0.002387 0.026128 -0.028515 22 Atom -0.035053 0.015330 0.019723 23 Atom 0.001254 0.002501 -0.003756 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001655 0.004515 0.001644 2 Atom 0.000616 0.003469 0.001548 3 Atom 0.003881 0.003151 0.005792 4 Atom 0.000251 0.003705 0.000064 5 Atom -0.014581 -0.019798 -0.001498 6 Atom 0.127639 -0.136123 -0.433706 7 Atom 0.035322 -0.120585 -0.045101 8 Atom 0.026470 0.006422 0.005164 9 Atom 0.004018 0.009306 0.002379 10 Atom 0.004832 -0.000116 0.007521 11 Atom 0.024121 -0.019049 -0.014989 12 Atom 0.003095 -0.000560 -0.004523 13 Atom 0.004379 0.000827 0.001456 14 Atom 0.003080 -0.003893 0.000293 15 Atom -0.006559 0.002404 -0.008162 16 Atom -0.001772 0.000265 -0.002519 17 Atom -0.001016 0.000664 -0.005183 18 Atom -0.001877 0.001683 -0.002893 19 Atom 0.098441 0.137979 0.070184 20 Atom 0.158772 -0.536607 -0.037009 21 Atom 0.296087 -0.268109 -0.290869 22 Atom -0.020126 0.025716 -0.028092 23 Atom -0.006271 0.000009 0.000271 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.777 -0.277 -0.259 -0.1858 0.9796 -0.0766 1 C(13) Bbb -0.0021 -0.278 -0.099 -0.093 0.7976 0.1049 -0.5939 Bcc 0.0079 1.056 0.377 0.352 0.5738 0.1715 0.8009 Baa -0.0039 -2.072 -0.739 -0.691 0.0147 0.9822 -0.1872 2 H(1) Bbb -0.0026 -1.384 -0.494 -0.461 0.9025 -0.0936 -0.4203 Bcc 0.0065 3.456 1.233 1.153 0.4303 0.1627 0.8879 Baa -0.0069 -3.682 -1.314 -1.228 -0.3332 0.8607 -0.3849 3 H(1) Bbb -0.0022 -1.197 -0.427 -0.399 0.8317 0.0761 -0.5499 Bcc 0.0091 4.879 1.741 1.627 0.4440 0.5034 0.7412 Baa -0.0033 -1.748 -0.624 -0.583 -0.1299 0.9889 0.0714 4 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 0.7797 0.1464 -0.6088 Bcc 0.0055 2.911 1.039 0.971 0.6125 0.0234 0.7901 Baa -0.0251 -3.371 -1.203 -1.125 0.4539 0.6560 0.6030 5 C(13) Bbb -0.0100 -1.348 -0.481 -0.450 -0.1049 0.7114 -0.6950 Bcc 0.0352 4.719 1.684 1.574 0.8849 -0.2522 -0.3917 Baa -0.3064 -41.115 -14.671 -13.714 0.0549 0.7182 0.6937 6 C(13) Bbb -0.2967 -39.810 -14.205 -13.279 0.9757 -0.1862 0.1156 Bcc 0.6031 80.924 28.876 26.993 -0.2122 -0.6705 0.7109 Baa -0.1014 -54.123 -19.312 -18.054 0.3428 0.6496 0.6786 7 H(1) Bbb -0.0727 -38.811 -13.849 -12.946 -0.5380 0.7279 -0.4250 Bcc 0.1742 92.934 33.161 30.999 0.7701 0.2194 -0.5991 Baa -0.0210 -2.822 -1.007 -0.941 -0.6537 0.3609 0.6651 8 C(13) Bbb -0.0167 -2.244 -0.801 -0.748 0.4793 -0.4827 0.7330 Bcc 0.0378 5.066 1.808 1.690 0.5856 0.7980 0.1426 Baa -0.0082 -4.363 -1.557 -1.455 -0.2994 0.9523 0.0591 9 H(1) Bbb -0.0061 -3.263 -1.164 -1.089 -0.5348 -0.2188 0.8162 Bcc 0.0143 7.626 2.721 2.544 0.7902 0.2127 0.5748 Baa -0.0085 -4.511 -1.610 -1.505 0.6176 -0.5056 0.6025 10 H(1) Bbb -0.0034 -1.826 -0.652 -0.609 0.7457 0.1329 -0.6529 Bcc 0.0119 6.337 2.261 2.114 0.2500 0.8525 0.4591 Baa -0.0210 -2.818 -1.006 -0.940 0.7241 -0.5432 0.4250 11 C(13) Bbb -0.0195 -2.623 -0.936 -0.875 0.0024 0.6181 0.7861 Bcc 0.0405 5.441 1.941 1.815 0.6897 0.5682 -0.4488 Baa -0.0048 -2.563 -0.914 -0.855 -0.4323 0.5709 0.6979 12 H(1) Bbb -0.0021 -1.112 -0.397 -0.371 0.8395 -0.0278 0.5427 Bcc 0.0069 3.675 1.311 1.226 0.3293 0.8205 -0.4673 Baa -0.0040 -2.109 -0.753 -0.704 -0.6840 0.7120 -0.1589 13 H(1) Bbb -0.0013 -0.715 -0.255 -0.238 -0.2892 -0.0647 0.9551 Bcc 0.0053 2.824 1.008 0.942 0.6697 0.6992 0.2502 Baa -0.0053 -2.833 -1.011 -0.945 0.4617 -0.3950 0.7942 14 H(1) Bbb -0.0014 -0.751 -0.268 -0.250 -0.1274 0.8566 0.5001 Bcc 0.0067 3.584 1.279 1.195 0.8778 0.3321 -0.3452 Baa -0.0084 -1.122 -0.400 -0.374 0.7043 0.5054 0.4985 15 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 -0.6338 0.1314 0.7623 Bcc 0.0152 2.045 0.730 0.682 -0.3198 0.8528 -0.4129 Baa -0.0039 -2.058 -0.734 -0.686 0.1885 0.2841 0.9401 16 H(1) Bbb -0.0028 -1.500 -0.535 -0.501 0.9634 0.1323 -0.2332 Bcc 0.0067 3.558 1.270 1.187 -0.1906 0.9496 -0.2488 Baa -0.0041 -2.182 -0.779 -0.728 0.2548 0.7647 0.5919 17 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 0.9591 -0.1216 -0.2558 Bcc 0.0067 3.586 1.279 1.196 0.1236 -0.6328 0.7644 Baa -0.0030 -1.582 -0.564 -0.528 -0.0097 0.6588 0.7523 18 H(1) Bbb -0.0014 -0.744 -0.265 -0.248 0.8605 0.3887 -0.3293 Bcc 0.0044 2.325 0.830 0.776 -0.5093 0.6441 -0.5707 Baa -0.1777 12.859 4.589 4.289 -0.1063 0.9197 -0.3780 19 O(17) Bbb -0.1042 7.537 2.690 2.514 -0.4920 0.2817 0.8238 Bcc 0.2819 -20.397 -7.278 -6.804 0.8641 0.2735 0.4225 Baa -1.0427 75.448 26.922 25.167 0.0908 0.6940 0.7142 20 O(17) Bbb -1.0258 74.225 26.485 24.759 -0.1597 0.7181 -0.6774 Bcc 2.0685 -149.673 -53.407 -49.926 0.9830 0.0526 -0.1761 Baa -0.2934 21.230 7.575 7.082 -0.0477 0.6962 0.7162 21 O(17) Bbb -0.2780 20.114 7.177 6.709 0.8171 -0.3853 0.4289 Bcc 0.5714 -41.344 -14.752 -13.791 0.5746 0.6057 -0.5505 Baa -0.0467 3.380 1.206 1.128 0.9409 0.1735 -0.2908 22 O(17) Bbb -0.0105 0.759 0.271 0.253 0.0617 0.7565 0.6510 Bcc 0.0572 -4.139 -1.477 -1.381 0.3330 -0.6305 0.7011 Baa -0.0045 -2.387 -0.852 -0.796 0.7141 0.6519 -0.2552 23 H(1) Bbb -0.0037 -1.979 -0.706 -0.660 0.1998 0.1595 0.9668 Bcc 0.0082 4.366 1.558 1.456 -0.6709 0.7413 0.0164 --------------------------------------------------------------------------------- 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 ----1995.3624 -4.4298 -0.0006 -0.0004 0.0005 4.7914 Low frequencies --- 7.7529 78.7172 126.0431 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 45.2695970 21.0673490 80.2030466 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 -- -1995.3623 78.7162 126.0422 Red. masses -- 1.1231 3.9158 4.0521 Frc consts -- 2.6346 0.0143 0.0379 IR Inten -- 1309.2186 3.4278 9.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.10 0.11 -0.01 -0.04 0.04 2 1 0.00 0.00 0.01 -0.14 -0.18 0.08 -0.09 -0.03 -0.01 3 1 0.01 0.00 0.00 -0.08 -0.06 0.18 0.08 -0.04 0.05 4 1 0.00 0.00 -0.01 -0.09 -0.09 0.14 -0.04 -0.10 0.12 5 6 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.02 0.00 -0.03 6 6 -0.02 -0.03 0.05 -0.02 -0.06 -0.01 0.04 0.03 -0.08 7 1 0.84 0.12 -0.52 -0.06 -0.04 -0.01 0.08 -0.02 -0.09 8 6 0.00 0.01 -0.01 -0.05 -0.10 0.09 -0.01 0.00 0.02 9 1 -0.01 0.00 -0.01 -0.07 -0.16 0.07 0.05 -0.06 -0.08 10 1 0.01 0.01 0.00 -0.08 -0.16 0.12 -0.03 -0.12 0.13 11 6 0.00 0.00 0.00 -0.02 0.00 0.21 -0.09 0.19 0.12 12 1 0.00 0.00 0.00 0.01 0.07 0.25 -0.14 0.35 0.30 13 1 0.00 0.00 -0.01 -0.05 -0.07 0.31 -0.02 0.05 0.21 14 1 0.00 0.00 0.00 0.01 0.06 0.16 -0.14 0.31 -0.09 15 6 0.00 0.00 0.00 0.07 -0.10 -0.15 -0.04 -0.02 -0.07 16 1 0.00 0.00 0.00 0.03 -0.05 -0.19 -0.11 0.01 -0.07 17 1 0.00 -0.01 0.01 0.16 -0.21 -0.10 0.00 -0.01 -0.04 18 1 0.00 0.01 -0.01 0.10 -0.10 -0.27 -0.04 -0.08 -0.12 19 8 0.01 -0.02 0.02 0.05 0.11 0.00 0.08 0.02 0.01 20 8 -0.05 0.02 0.00 -0.04 0.13 0.06 0.12 0.02 0.00 21 8 0.01 0.00 -0.01 -0.01 0.01 -0.06 0.06 0.10 -0.12 22 8 0.00 0.00 0.00 0.08 0.11 -0.19 -0.15 -0.26 0.09 23 1 0.00 0.00 0.01 0.21 0.07 -0.29 -0.42 -0.21 0.03 4 5 6 A A A Frequencies -- 138.2442 184.1008 192.0505 Red. masses -- 1.6380 1.1489 1.5885 Frc consts -- 0.0184 0.0229 0.0345 IR Inten -- 3.1596 99.4512 12.0482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 0.02 -0.02 0.01 0.03 -0.06 0.02 2 1 -0.05 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.04 0.05 -0.02 0.01 0.13 -0.06 0.01 4 1 -0.04 -0.04 0.04 0.01 -0.05 0.02 0.00 -0.14 0.06 5 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.00 6 6 0.00 0.03 -0.03 -0.01 0.01 0.01 -0.01 0.06 0.01 7 1 0.03 -0.01 -0.05 0.00 0.01 0.01 0.00 0.04 0.01 8 6 -0.05 0.04 0.01 0.01 0.01 0.00 0.02 0.03 0.01 9 1 -0.17 0.08 0.15 0.00 0.00 0.01 -0.05 0.00 0.04 10 1 -0.10 0.12 -0.13 0.03 0.03 0.00 0.06 0.10 -0.03 11 6 0.10 -0.09 0.05 0.02 -0.03 -0.02 0.13 -0.07 0.02 12 1 0.22 -0.41 -0.31 0.03 0.05 0.05 0.18 0.27 0.26 13 1 -0.19 0.19 0.03 0.13 -0.11 -0.03 0.47 -0.41 0.05 14 1 0.38 -0.16 0.45 -0.07 -0.07 -0.09 -0.19 -0.17 -0.25 15 6 -0.05 -0.01 -0.02 -0.02 0.00 -0.01 -0.04 -0.02 -0.02 16 1 0.06 -0.01 -0.09 -0.03 0.00 -0.01 -0.10 0.00 -0.01 17 1 -0.17 -0.05 -0.10 -0.01 0.00 0.00 0.03 -0.02 0.02 18 1 -0.08 0.02 0.10 -0.02 -0.02 -0.02 -0.03 -0.05 -0.10 19 8 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.05 -0.03 -0.01 20 8 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.03 0.09 -0.06 0.00 0.04 0.00 -0.01 0.08 -0.02 22 8 -0.03 0.00 0.02 -0.02 0.00 0.06 -0.03 0.03 -0.03 23 1 -0.11 0.01 0.00 0.20 -0.17 -0.93 -0.17 0.11 0.35 7 8 9 A A A Frequencies -- 210.9791 232.6994 251.1514 Red. masses -- 3.4569 1.4699 1.7376 Frc consts -- 0.0907 0.0469 0.0646 IR Inten -- 1.7000 0.7378 0.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.08 -0.02 -0.02 0.01 0.06 0.02 0.01 -0.07 2 1 0.28 0.05 -0.01 -0.31 0.33 -0.14 -0.23 0.41 -0.25 3 1 0.39 -0.10 -0.07 0.38 -0.10 -0.14 0.44 -0.12 -0.32 4 1 0.19 -0.25 -0.05 -0.17 -0.20 0.48 -0.13 -0.23 0.31 5 6 0.03 0.00 0.04 0.02 0.01 0.03 -0.01 0.00 -0.04 6 6 0.02 0.05 0.10 0.01 0.00 0.03 0.00 -0.02 -0.04 7 1 -0.02 0.10 0.13 -0.04 -0.04 0.01 0.02 0.03 -0.03 8 6 0.08 0.04 0.05 0.00 0.02 0.01 0.00 -0.06 -0.01 9 1 0.13 0.03 0.01 0.02 0.05 0.02 -0.02 -0.09 -0.02 10 1 0.11 0.02 0.09 0.00 0.03 0.00 0.00 -0.08 0.01 11 6 0.02 0.07 0.01 -0.03 -0.01 -0.05 0.02 -0.02 0.05 12 1 -0.02 -0.20 -0.17 -0.05 -0.11 -0.11 0.03 0.01 0.06 13 1 -0.21 0.31 -0.04 -0.08 0.08 -0.11 0.00 -0.04 0.09 14 1 0.23 0.11 0.22 0.01 -0.03 0.02 0.04 0.01 0.04 15 6 -0.01 -0.02 0.01 0.07 -0.01 -0.03 -0.13 0.03 0.02 16 1 -0.08 0.01 0.02 -0.12 0.03 0.03 -0.10 0.02 0.02 17 1 0.03 0.00 0.04 0.28 -0.02 0.11 -0.24 0.12 -0.05 18 1 -0.01 -0.08 -0.04 0.12 -0.07 -0.28 -0.18 -0.02 0.15 19 8 -0.10 -0.02 -0.05 0.03 0.02 0.03 0.01 0.02 -0.03 20 8 -0.05 0.06 0.06 -0.07 -0.07 -0.08 0.05 0.08 0.05 21 8 -0.11 0.02 0.04 0.01 0.04 0.00 0.00 -0.09 0.01 22 8 -0.08 -0.10 -0.20 -0.01 0.00 0.01 0.03 0.02 0.03 23 1 -0.15 -0.08 -0.16 -0.04 0.01 0.03 0.12 0.00 0.02 10 11 12 A A A Frequencies -- 258.1043 264.4574 316.7497 Red. masses -- 2.6626 3.3301 1.3158 Frc consts -- 0.1045 0.1372 0.0778 IR Inten -- 4.2527 3.3161 0.1461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.05 -0.06 -0.03 0.12 -0.01 0.02 -0.02 2 1 -0.16 0.10 -0.10 -0.12 -0.14 0.10 -0.11 0.16 -0.09 3 1 -0.08 -0.01 -0.13 -0.05 0.02 0.23 0.10 -0.04 -0.13 4 1 -0.10 0.07 0.05 -0.06 -0.03 0.16 -0.05 -0.01 0.13 5 6 -0.03 -0.04 -0.01 0.00 0.04 0.00 0.02 -0.02 0.01 6 6 -0.02 0.02 -0.03 0.04 0.05 0.00 0.00 -0.01 0.04 7 1 0.11 0.08 0.03 -0.01 0.06 0.00 0.01 -0.01 0.04 8 6 -0.04 0.11 -0.09 0.13 0.02 -0.04 -0.06 0.07 0.02 9 1 -0.13 0.16 0.03 0.14 -0.05 -0.10 -0.08 0.14 0.09 10 1 -0.11 0.13 -0.19 0.17 -0.01 0.04 -0.11 0.09 -0.06 11 6 0.12 0.12 0.07 0.15 0.13 0.06 -0.03 0.02 0.00 12 1 0.27 0.18 0.00 0.16 0.15 0.07 0.00 0.11 0.05 13 1 0.04 0.07 0.21 0.06 0.13 0.17 0.09 -0.09 -0.01 14 1 0.21 0.13 0.15 0.23 0.22 0.07 -0.14 -0.03 -0.07 15 6 0.11 -0.03 0.01 -0.11 0.01 -0.05 0.09 -0.04 -0.01 16 1 -0.08 -0.05 0.13 0.13 0.04 -0.22 0.53 -0.07 -0.22 17 1 0.41 -0.03 0.20 -0.40 -0.07 -0.24 -0.30 -0.23 -0.27 18 1 0.21 -0.01 -0.33 -0.19 0.04 0.26 0.03 0.19 0.42 19 8 -0.05 -0.09 0.00 0.02 0.03 0.01 0.00 -0.02 0.00 20 8 0.10 -0.02 0.06 -0.10 -0.10 -0.18 0.00 -0.01 0.02 21 8 -0.10 -0.10 0.04 -0.06 -0.11 0.08 -0.01 0.02 0.02 22 8 -0.04 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.03 -0.04 23 1 0.09 -0.04 -0.14 0.11 -0.04 -0.08 -0.03 -0.02 -0.03 13 14 15 A A A Frequencies -- 341.0842 354.1436 369.6724 Red. masses -- 2.5348 3.6326 3.4777 Frc consts -- 0.1737 0.2684 0.2800 IR Inten -- 0.5556 1.6754 1.7800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 0.10 0.12 -0.07 0.17 -0.14 0.09 2 1 -0.12 0.05 -0.07 0.24 0.20 0.01 0.22 -0.19 0.12 3 1 -0.01 -0.03 -0.07 0.01 0.07 -0.17 0.34 -0.08 0.23 4 1 -0.07 0.00 0.08 0.14 0.17 -0.21 0.12 -0.38 0.00 5 6 -0.03 -0.03 0.00 0.02 0.06 0.04 0.02 0.02 -0.01 6 6 -0.02 0.02 -0.01 -0.03 0.04 0.03 -0.06 -0.02 -0.10 7 1 0.01 0.02 0.01 0.13 -0.01 -0.03 0.01 -0.04 -0.10 8 6 0.16 -0.13 -0.01 0.00 -0.03 0.07 -0.09 -0.04 -0.09 9 1 0.29 -0.32 -0.28 0.01 -0.07 0.04 -0.14 -0.02 -0.05 10 1 0.33 -0.22 0.27 0.02 -0.03 0.09 -0.14 -0.05 -0.13 11 6 0.02 0.03 -0.02 -0.05 -0.06 0.02 -0.03 0.00 0.01 12 1 -0.07 -0.08 -0.04 -0.11 -0.11 0.02 0.05 0.07 0.01 13 1 -0.13 0.16 -0.01 -0.03 -0.02 -0.05 -0.06 -0.06 0.11 14 1 0.16 0.16 0.00 -0.08 -0.07 0.01 0.00 0.03 0.02 15 6 0.09 -0.04 -0.02 -0.05 -0.05 -0.21 0.11 0.07 0.11 16 1 0.32 -0.09 -0.11 -0.08 0.17 -0.44 0.26 -0.06 0.18 17 1 -0.02 -0.20 -0.10 -0.06 -0.28 -0.22 0.03 0.13 0.05 18 1 0.11 0.14 0.10 -0.07 -0.19 -0.30 0.12 0.24 0.25 19 8 -0.11 -0.07 -0.03 0.11 0.00 0.12 0.09 0.05 0.02 20 8 0.01 0.01 0.06 0.14 -0.10 -0.02 0.02 -0.01 -0.06 21 8 -0.02 0.09 -0.05 -0.14 -0.04 0.06 -0.12 -0.07 -0.08 22 8 -0.07 0.11 0.10 -0.10 0.09 0.02 -0.13 0.13 0.07 23 1 -0.07 0.11 0.10 0.01 0.07 0.01 0.02 0.09 0.04 16 17 18 A A A Frequencies -- 424.4063 486.6776 564.0695 Red. masses -- 3.6879 4.2699 3.0453 Frc consts -- 0.3914 0.5959 0.5709 IR Inten -- 3.1768 1.5374 4.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.11 -0.11 -0.09 -0.14 0.06 0.14 0.12 2 1 -0.31 -0.29 -0.01 -0.18 -0.10 -0.18 -0.15 0.00 0.01 3 1 0.00 0.08 0.36 -0.30 -0.14 -0.24 -0.10 0.16 0.16 4 1 -0.12 -0.05 0.33 -0.05 0.16 -0.06 0.09 0.38 0.34 5 6 0.06 0.07 -0.10 0.09 -0.17 -0.07 0.22 -0.01 0.04 6 6 0.02 0.08 0.04 0.02 0.00 0.09 0.08 -0.10 0.01 7 1 0.21 0.13 -0.06 0.02 -0.02 0.12 -0.05 -0.09 0.06 8 6 0.00 0.00 0.14 0.07 0.05 0.09 0.00 -0.01 -0.02 9 1 0.01 -0.05 0.09 0.09 0.05 0.06 -0.07 0.20 0.19 10 1 0.01 -0.01 0.16 0.10 0.07 0.11 -0.17 0.03 -0.26 11 6 -0.10 -0.09 0.02 0.02 0.01 -0.01 0.01 0.01 0.00 12 1 -0.19 -0.19 0.00 -0.04 -0.05 -0.01 -0.01 0.05 0.05 13 1 -0.01 0.00 -0.17 0.06 0.06 -0.10 0.00 -0.02 0.05 14 1 -0.18 -0.17 0.01 -0.02 -0.03 -0.01 0.02 0.06 -0.05 15 6 0.03 0.13 -0.02 -0.03 -0.13 0.13 -0.03 -0.05 0.00 16 1 0.02 0.06 0.07 -0.15 -0.26 0.34 -0.22 0.12 -0.09 17 1 0.03 0.24 -0.02 -0.05 0.20 0.12 -0.12 0.06 -0.06 18 1 0.03 0.15 0.02 -0.07 -0.22 0.24 -0.13 -0.40 0.07 19 8 -0.08 -0.09 -0.16 0.23 0.06 -0.08 -0.04 -0.08 -0.12 20 8 0.21 0.01 -0.08 -0.01 0.05 -0.07 -0.06 0.02 0.06 21 8 -0.06 -0.03 0.10 -0.10 0.07 0.07 -0.02 -0.03 -0.11 22 8 -0.01 0.00 -0.04 -0.12 0.08 0.00 -0.08 0.06 0.03 23 1 0.03 -0.01 -0.01 -0.10 0.07 0.00 -0.01 0.05 0.02 19 20 21 A A A Frequencies -- 643.7813 695.3664 747.8361 Red. masses -- 5.2272 2.8763 2.4333 Frc consts -- 1.2764 0.8194 0.8018 IR Inten -- 8.4795 2.2130 11.0584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.08 -0.04 -0.06 -0.05 0.04 0.05 0.03 2 1 -0.21 -0.34 -0.16 0.02 -0.02 -0.02 -0.03 0.01 -0.01 3 1 0.02 0.03 0.17 -0.01 -0.07 -0.07 -0.02 0.06 0.05 4 1 -0.08 -0.14 0.06 -0.05 -0.12 -0.12 0.05 0.14 0.11 5 6 0.08 0.03 -0.17 -0.06 0.01 0.01 0.05 -0.02 -0.02 6 6 -0.03 -0.03 0.03 0.11 0.00 -0.07 0.00 0.20 -0.17 7 1 -0.17 -0.16 0.10 -0.03 -0.01 -0.07 0.03 0.12 -0.07 8 6 0.00 0.00 -0.01 0.14 0.08 0.21 -0.05 0.10 0.04 9 1 0.03 0.00 -0.04 -0.03 0.27 0.48 0.10 -0.29 -0.38 10 1 0.04 0.02 0.01 -0.10 0.15 -0.13 0.10 -0.14 0.47 11 6 0.03 0.03 -0.02 0.02 0.03 0.02 -0.04 -0.01 0.03 12 1 0.06 0.06 -0.02 -0.29 -0.19 0.09 0.12 -0.09 -0.16 13 1 0.00 0.00 0.04 0.17 0.22 -0.37 0.16 -0.02 -0.15 14 1 0.06 0.05 -0.02 -0.16 -0.04 -0.12 -0.19 -0.34 0.21 15 6 0.01 0.28 -0.16 0.00 0.04 -0.01 0.01 -0.08 0.03 16 1 -0.01 0.25 -0.11 0.07 0.01 -0.01 0.02 -0.11 0.05 17 1 -0.02 0.40 -0.18 0.04 -0.04 0.01 0.02 -0.07 0.04 18 1 -0.01 0.25 -0.11 0.05 0.17 -0.06 0.01 -0.08 0.03 19 8 0.17 -0.12 0.02 -0.03 0.01 0.05 0.04 -0.03 -0.01 20 8 -0.16 -0.13 0.27 -0.04 -0.01 0.03 -0.09 -0.02 0.07 21 8 0.00 0.05 0.06 -0.01 -0.12 -0.16 -0.01 -0.06 -0.03 22 8 -0.02 0.00 -0.01 -0.03 0.03 0.03 0.02 -0.01 0.00 23 1 -0.05 0.01 -0.01 0.11 0.00 0.01 0.06 -0.02 -0.01 22 23 24 A A A Frequencies -- 829.4276 873.8835 925.2022 Red. masses -- 1.8051 3.2386 2.4693 Frc consts -- 0.7317 1.4572 1.2454 IR Inten -- 7.5533 3.0175 6.1148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.12 0.11 -0.05 -0.11 -0.04 2 1 -0.02 0.00 -0.01 0.27 0.23 0.25 -0.04 0.02 -0.04 3 1 0.00 0.04 0.04 0.23 0.13 0.13 -0.18 -0.20 -0.23 4 1 0.01 0.05 0.04 -0.03 -0.18 -0.13 0.00 0.04 -0.05 5 6 -0.01 0.00 -0.01 -0.20 0.01 0.03 0.00 0.01 0.16 6 6 0.02 0.15 -0.10 -0.03 -0.08 0.02 0.18 0.05 0.00 7 1 0.07 0.14 -0.04 -0.07 -0.14 -0.02 0.09 0.15 0.14 8 6 0.05 -0.08 -0.06 0.00 0.00 0.05 0.03 0.02 -0.10 9 1 -0.32 -0.04 0.29 0.03 0.03 0.04 0.18 0.14 -0.13 10 1 -0.03 0.18 -0.43 0.00 -0.01 0.07 -0.07 -0.11 -0.07 11 6 -0.02 -0.07 0.03 0.04 0.04 -0.02 -0.11 -0.07 0.05 12 1 -0.38 -0.11 0.29 0.04 0.01 -0.05 0.13 0.05 -0.03 13 1 -0.21 0.09 0.05 0.09 0.06 -0.10 -0.11 -0.23 0.24 14 1 0.09 0.30 -0.26 0.00 -0.01 -0.02 -0.06 -0.15 0.20 15 6 0.00 -0.05 0.03 -0.08 -0.01 0.04 -0.03 0.11 0.04 16 1 0.05 -0.09 0.04 0.17 -0.07 -0.04 0.06 0.36 -0.29 17 1 0.03 -0.11 0.05 0.12 -0.43 0.16 0.03 -0.34 0.07 18 1 0.03 0.05 0.00 0.08 0.36 -0.23 0.03 0.09 -0.20 19 8 0.04 -0.02 -0.01 0.17 -0.10 -0.21 0.04 -0.05 -0.04 20 8 -0.04 -0.01 0.03 -0.02 0.02 0.02 -0.03 0.04 -0.02 21 8 -0.01 0.03 0.07 -0.01 0.01 0.00 0.01 -0.01 0.00 22 8 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 0.00 23 1 -0.04 0.00 -0.03 -0.01 0.00 0.01 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 951.0445 977.5257 991.1088 Red. masses -- 1.4584 4.4857 2.0941 Frc consts -- 0.7772 2.5254 1.2120 IR Inten -- 1.7341 28.6297 4.2991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.12 -0.02 0.10 -0.03 0.00 -0.07 0.02 2 1 -0.17 -0.41 -0.16 0.03 -0.15 0.02 -0.01 0.10 -0.01 3 1 0.18 0.23 0.34 0.28 0.26 0.32 -0.18 -0.19 -0.23 4 1 -0.13 -0.27 0.04 -0.12 -0.28 -0.06 0.06 0.15 0.02 5 6 0.02 0.09 0.00 -0.03 0.03 -0.12 0.04 -0.02 0.08 6 6 -0.03 -0.01 0.01 0.17 -0.04 -0.05 -0.02 0.01 -0.07 7 1 -0.04 -0.03 -0.02 -0.01 0.02 -0.06 0.01 -0.03 -0.10 8 6 -0.01 -0.01 0.02 0.02 -0.03 -0.03 -0.11 -0.10 0.05 9 1 -0.02 -0.03 0.01 0.14 0.16 0.02 -0.29 -0.28 0.07 10 1 0.01 0.01 0.02 -0.21 -0.23 -0.06 -0.25 -0.23 0.05 11 6 0.02 0.01 -0.01 -0.04 0.01 0.01 0.12 0.10 -0.05 12 1 0.00 0.01 -0.01 0.14 0.03 -0.12 -0.07 -0.10 -0.07 13 1 0.02 0.03 -0.03 0.08 -0.09 0.01 0.26 0.26 -0.38 14 1 0.01 0.02 -0.03 -0.08 -0.16 0.14 -0.06 0.01 -0.16 15 6 0.02 -0.03 0.11 -0.04 -0.09 0.00 0.01 0.07 0.03 16 1 -0.03 0.30 -0.24 0.07 -0.27 0.14 -0.02 0.27 -0.18 17 1 -0.05 -0.43 0.06 0.06 -0.05 0.06 -0.03 -0.10 -0.01 18 1 -0.01 -0.31 -0.06 0.02 0.13 -0.02 0.00 -0.09 -0.06 19 8 0.01 -0.01 0.01 -0.04 0.02 0.06 0.00 -0.02 -0.01 20 8 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.03 -0.02 21 8 -0.02 0.01 -0.01 0.24 -0.05 0.16 0.06 0.00 0.08 22 8 0.03 -0.01 0.01 -0.26 0.09 -0.10 -0.05 0.02 -0.03 23 1 0.00 -0.01 0.01 0.00 0.05 -0.06 -0.03 0.01 -0.02 28 29 30 A A A Frequencies -- 1015.9896 1030.8780 1038.9132 Red. masses -- 2.4091 2.2616 2.0187 Frc consts -- 1.4651 1.4161 1.2837 IR Inten -- 10.9214 7.1462 8.0308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.02 0.09 -0.04 -0.04 0.02 -0.03 0.01 2 1 0.26 0.18 0.21 -0.27 -0.16 -0.23 -0.05 0.02 -0.03 3 1 0.15 -0.06 -0.08 -0.24 -0.02 -0.01 -0.10 -0.07 -0.08 4 1 -0.12 -0.31 -0.32 0.12 0.34 0.32 0.05 0.13 0.08 5 6 -0.01 0.02 0.06 -0.01 0.03 0.02 0.02 -0.02 0.02 6 6 0.00 0.01 -0.03 0.01 0.01 0.01 -0.13 0.01 0.02 7 1 0.18 0.01 -0.08 0.09 -0.06 -0.20 -0.11 -0.13 -0.07 8 6 0.02 0.03 -0.01 -0.01 -0.04 0.04 -0.02 0.10 0.05 9 1 0.00 -0.03 -0.05 0.04 0.07 0.08 0.01 -0.08 -0.11 10 1 0.06 0.04 0.02 -0.09 -0.07 -0.01 0.46 0.45 0.17 11 6 -0.01 -0.02 0.02 0.00 0.02 -0.05 0.01 -0.07 -0.02 12 1 -0.06 -0.03 0.05 0.13 0.11 -0.08 -0.11 0.07 0.19 13 1 -0.02 0.00 0.01 -0.02 -0.06 0.07 -0.27 -0.03 0.22 14 1 -0.01 0.00 -0.01 0.06 0.02 0.02 0.21 0.27 -0.15 15 6 0.10 0.01 0.02 -0.09 -0.01 0.03 -0.01 0.03 0.03 16 1 -0.21 0.24 -0.08 0.17 -0.15 0.03 0.03 0.13 -0.10 17 1 -0.15 0.15 -0.13 0.13 -0.28 0.17 0.00 -0.14 0.03 18 1 -0.07 -0.49 0.19 0.05 0.36 -0.17 0.01 0.01 -0.07 19 8 -0.02 0.14 -0.14 -0.03 0.17 -0.08 0.01 -0.02 -0.01 20 8 0.02 -0.15 0.09 0.03 -0.14 0.08 0.01 0.02 -0.01 21 8 0.03 -0.01 0.02 0.00 0.00 0.00 0.14 -0.09 -0.02 22 8 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.09 0.02 -0.04 23 1 0.00 0.00 0.00 0.01 0.00 0.01 0.10 -0.01 0.00 31 32 33 A A A Frequencies -- 1090.3245 1160.0021 1189.9801 Red. masses -- 1.9363 1.7196 2.0378 Frc consts -- 1.3563 1.3633 1.7002 IR Inten -- 13.5460 23.9258 26.4134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.04 0.03 -0.03 -0.08 -0.02 0.05 2 1 0.09 0.09 0.08 0.05 -0.08 0.03 0.18 0.18 0.17 3 1 0.04 -0.05 -0.07 0.14 0.08 0.09 0.10 -0.14 -0.20 4 1 -0.04 -0.09 -0.14 -0.09 -0.18 -0.10 -0.03 -0.11 -0.27 5 6 0.01 0.03 0.00 0.05 -0.02 0.03 0.18 0.03 -0.11 6 6 0.05 0.09 -0.04 0.11 0.03 0.10 0.07 -0.06 -0.03 7 1 -0.03 -0.06 -0.20 0.21 0.35 0.47 -0.22 -0.33 -0.42 8 6 -0.04 -0.08 0.16 -0.13 0.01 0.01 -0.02 0.06 -0.02 9 1 0.08 0.12 0.21 -0.18 -0.28 -0.16 0.02 -0.05 -0.15 10 1 -0.11 -0.04 0.04 -0.07 -0.11 0.21 0.06 0.02 0.10 11 6 -0.01 0.01 -0.17 0.07 -0.03 -0.04 0.02 -0.03 0.02 12 1 0.36 0.39 -0.14 -0.15 -0.01 0.15 -0.11 -0.05 0.11 13 1 -0.23 -0.27 0.38 -0.13 0.09 0.01 -0.05 0.07 -0.03 14 1 0.32 0.18 0.03 0.13 0.19 -0.22 0.03 0.08 -0.10 15 6 0.02 -0.02 -0.01 -0.04 0.00 -0.03 -0.08 0.00 0.05 16 1 -0.04 -0.02 0.03 0.07 -0.12 0.05 0.19 -0.02 -0.08 17 1 -0.01 0.08 -0.03 0.07 0.02 0.05 0.10 -0.31 0.16 18 1 -0.02 -0.11 0.07 0.02 0.22 -0.04 0.04 0.16 -0.19 19 8 0.00 -0.04 0.01 0.00 0.02 -0.01 -0.05 0.02 0.03 20 8 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.01 21 8 -0.03 -0.01 0.00 0.00 -0.03 -0.07 -0.06 0.04 0.04 22 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 23 1 0.01 0.00 0.00 0.06 -0.01 0.02 -0.06 0.01 -0.01 34 35 36 A A A Frequencies -- 1202.3927 1224.2731 1271.7801 Red. masses -- 2.0016 2.7984 2.7661 Frc consts -- 1.7050 2.4713 2.6360 IR Inten -- 7.6728 30.7860 25.3846 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 -0.06 -0.05 -0.03 -0.05 0.06 -0.07 2 1 -0.15 -0.18 -0.14 -0.03 -0.08 -0.03 0.08 -0.28 0.03 3 1 -0.09 0.09 0.13 -0.04 -0.10 -0.14 0.19 0.13 0.12 4 1 0.00 0.00 0.17 -0.07 -0.16 -0.16 -0.15 -0.31 -0.02 5 6 -0.11 0.01 0.12 0.07 0.23 0.13 0.16 -0.12 0.22 6 6 0.15 -0.06 -0.06 -0.04 0.12 0.15 -0.08 -0.06 -0.15 7 1 -0.14 -0.37 -0.49 -0.26 -0.33 -0.33 0.13 -0.02 0.02 8 6 -0.06 0.08 0.00 -0.01 -0.06 -0.08 0.05 -0.01 0.04 9 1 0.07 -0.05 -0.22 -0.13 -0.06 0.03 -0.09 -0.08 0.10 10 1 0.01 -0.05 0.21 0.05 0.05 -0.12 0.26 0.32 -0.10 11 6 0.05 -0.06 0.00 0.00 0.04 0.03 -0.05 0.03 0.00 12 1 -0.17 -0.04 0.18 0.00 -0.09 -0.07 0.13 0.06 -0.12 13 1 -0.12 0.08 0.01 0.11 0.04 -0.09 0.08 -0.07 -0.01 14 1 0.10 0.15 -0.17 -0.15 -0.13 0.06 -0.02 -0.06 0.14 15 6 0.04 -0.01 -0.06 -0.02 -0.09 -0.07 -0.07 0.02 -0.07 16 1 -0.13 -0.05 0.10 0.01 -0.39 0.27 0.12 -0.13 0.02 17 1 -0.05 0.25 -0.10 0.13 0.15 0.04 0.16 0.20 0.08 18 1 -0.02 -0.03 0.14 -0.03 0.11 0.19 0.01 0.38 -0.03 19 8 0.00 -0.01 -0.01 0.03 -0.05 -0.04 -0.02 0.02 -0.01 20 8 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 21 8 -0.05 0.02 0.05 0.04 -0.05 -0.05 -0.01 0.02 0.05 22 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 23 1 -0.06 0.02 -0.01 0.15 -0.03 0.04 -0.16 0.03 -0.05 37 38 39 A A A Frequencies -- 1296.7448 1337.5285 1375.4750 Red. masses -- 2.0810 1.4254 1.5203 Frc consts -- 2.0617 1.5024 1.6947 IR Inten -- 6.1686 8.3021 1.3963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 -0.02 0.02 -0.02 -0.01 0.00 0.00 2 1 -0.11 0.04 -0.07 0.10 -0.06 0.06 0.03 0.04 0.01 3 1 -0.12 -0.13 -0.15 0.10 0.05 0.06 0.03 0.02 0.05 4 1 0.04 0.02 -0.10 -0.05 -0.04 0.05 0.00 0.03 0.01 5 6 0.03 0.21 0.03 0.04 -0.09 0.04 -0.01 -0.01 -0.02 6 6 -0.07 -0.12 -0.13 -0.10 0.09 0.02 0.06 0.03 -0.01 7 1 0.22 0.35 0.41 -0.05 -0.13 -0.13 0.04 0.06 0.00 8 6 -0.01 0.04 0.03 0.00 0.00 -0.02 -0.14 -0.13 0.00 9 1 0.35 0.34 -0.06 0.46 0.50 -0.04 0.45 0.41 -0.10 10 1 -0.09 -0.12 0.13 -0.38 -0.42 0.04 0.45 0.50 -0.07 11 6 0.03 -0.05 0.01 0.05 -0.04 0.01 0.03 0.03 0.05 12 1 -0.06 0.00 0.12 -0.14 -0.07 0.14 0.02 -0.13 -0.09 13 1 -0.06 0.08 -0.04 -0.08 0.08 0.01 0.12 0.09 -0.12 14 1 0.08 0.12 -0.12 0.01 0.04 -0.13 -0.11 0.02 -0.11 15 6 -0.01 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 16 1 0.01 -0.21 0.15 0.03 0.05 -0.06 0.00 0.04 -0.03 17 1 0.09 -0.06 0.05 0.02 0.07 0.01 -0.03 0.03 -0.01 18 1 -0.04 -0.05 0.13 0.02 0.09 -0.04 0.02 0.01 -0.03 19 8 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.01 0.02 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.00 22 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.18 0.04 -0.06 0.08 -0.02 0.02 0.03 -0.01 0.01 40 41 42 A A A Frequencies -- 1410.6202 1416.2104 1419.1178 Red. masses -- 1.3217 1.1846 1.2144 Frc consts -- 1.5495 1.3998 1.4410 IR Inten -- 21.6221 62.7566 5.1023 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.06 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 2 1 -0.28 -0.36 -0.09 0.04 0.05 0.01 0.07 0.06 0.03 3 1 -0.14 -0.13 -0.37 0.03 0.01 0.05 0.03 0.03 0.08 4 1 -0.03 -0.33 -0.21 0.01 0.07 0.03 0.00 0.06 0.07 5 6 -0.01 -0.06 -0.01 0.01 0.02 0.01 0.00 -0.01 0.00 6 6 0.00 0.01 0.00 0.00 -0.03 -0.04 0.00 0.01 0.01 7 1 0.01 0.00 -0.01 0.04 0.04 0.04 -0.02 -0.02 -0.01 8 6 -0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 9 1 0.03 0.06 0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.00 10 1 0.03 0.01 0.01 0.00 0.02 -0.01 -0.04 -0.05 0.00 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.08 -0.08 0.07 12 1 0.00 -0.01 0.00 -0.06 0.00 0.04 0.47 0.21 -0.16 13 1 0.00 0.01 0.00 -0.05 -0.01 0.07 0.21 0.16 -0.47 14 1 -0.01 0.00 -0.01 -0.03 -0.08 0.04 0.24 0.46 -0.20 15 6 0.00 0.10 -0.04 0.00 -0.02 0.00 -0.01 0.02 -0.01 16 1 0.04 -0.20 0.26 -0.01 0.03 -0.04 0.06 -0.04 0.01 17 1 0.09 -0.38 0.02 0.00 0.06 0.00 0.08 -0.03 0.05 18 1 -0.13 -0.29 0.13 0.02 0.06 -0.01 -0.05 -0.11 0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.02 0.07 0.01 0.00 0.01 0.00 22 8 -0.01 -0.01 0.00 -0.04 -0.04 -0.01 -0.01 -0.01 0.00 23 1 0.19 -0.04 0.06 0.90 -0.21 0.28 0.15 -0.04 0.05 43 44 45 A A A Frequencies -- 1425.6448 1482.6211 1490.9579 Red. masses -- 1.2419 1.0531 1.0561 Frc consts -- 1.4871 1.3638 1.3832 IR Inten -- 13.2828 1.9300 4.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.06 0.02 -0.01 0.02 0.02 -0.01 0.00 2 1 -0.29 -0.25 -0.11 -0.26 0.25 -0.17 -0.12 0.27 -0.10 3 1 -0.12 -0.12 -0.30 -0.06 0.09 0.21 -0.23 0.09 0.20 4 1 0.00 -0.25 -0.24 0.06 -0.05 -0.29 -0.02 -0.18 -0.11 5 6 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.01 6 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 7 1 0.00 0.02 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.05 9 1 0.02 -0.01 -0.02 0.13 -0.14 -0.20 -0.24 0.24 0.36 10 1 -0.04 -0.01 -0.03 -0.13 0.10 -0.25 0.24 -0.17 0.41 11 6 -0.02 -0.02 0.02 0.01 0.00 0.00 0.01 0.00 0.01 12 1 0.10 0.03 -0.04 0.01 0.10 0.08 0.07 -0.07 -0.11 13 1 0.06 0.02 -0.10 -0.09 0.11 -0.02 -0.10 0.01 0.10 14 1 0.06 0.11 -0.05 -0.06 -0.11 0.04 -0.14 -0.01 -0.15 15 6 0.00 -0.09 0.05 -0.02 -0.01 -0.02 -0.02 0.01 0.01 16 1 -0.01 0.24 -0.30 0.10 0.14 -0.24 0.27 -0.05 -0.10 17 1 -0.16 0.43 -0.06 0.41 0.09 0.26 0.06 0.17 0.06 18 1 0.16 0.29 -0.23 -0.12 -0.04 0.36 -0.03 -0.18 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 -0.01 0.01 -0.02 0.01 0.00 0.02 0.00 0.01 46 47 48 A A A Frequencies -- 1497.1560 1503.2799 1509.7739 Red. masses -- 1.0519 1.0544 1.0463 Frc consts -- 1.3892 1.4039 1.4052 IR Inten -- 1.7233 5.0039 8.0325 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.02 -0.01 0.00 0.00 -0.01 0.00 2 1 0.33 -0.02 0.17 -0.12 0.33 -0.11 -0.14 0.15 -0.09 3 1 -0.42 -0.03 -0.13 -0.28 0.11 0.24 0.02 0.06 0.15 4 1 -0.18 -0.31 0.44 -0.03 -0.23 -0.12 0.04 0.00 -0.18 5 6 -0.01 0.02 -0.02 0.03 -0.01 0.02 0.02 -0.01 0.02 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 7 1 0.00 0.02 0.02 0.01 -0.03 0.00 0.00 -0.02 0.00 8 6 0.01 0.00 0.03 0.00 0.01 0.03 0.01 -0.01 0.00 9 1 0.08 -0.13 -0.14 0.13 -0.11 -0.19 0.03 -0.03 -0.03 10 1 -0.10 0.08 -0.19 -0.16 0.05 -0.20 -0.01 0.05 -0.08 11 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 12 1 0.08 0.09 0.02 -0.14 -0.25 -0.11 0.17 0.39 0.21 13 1 -0.16 0.14 0.02 0.26 -0.28 0.07 -0.28 0.38 -0.17 14 1 -0.14 -0.11 -0.06 0.17 0.20 0.01 -0.15 -0.24 0.07 15 6 -0.02 0.00 0.01 0.00 0.02 0.01 0.01 0.02 0.01 16 1 0.27 -0.06 -0.09 0.04 -0.15 0.17 -0.04 -0.14 0.21 17 1 0.05 0.15 0.05 -0.22 -0.05 -0.14 -0.32 -0.08 -0.21 18 1 -0.03 -0.19 -0.10 0.05 -0.04 -0.25 0.09 0.01 -0.30 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1511.6555 1528.3911 1779.0108 Red. masses -- 1.0599 1.0498 1.0453 Frc consts -- 1.4270 1.4449 1.9492 IR Inten -- 8.5448 12.8911 15.8468 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 2 1 0.07 0.10 0.02 -0.06 -0.15 -0.01 -0.01 0.00 0.00 3 1 -0.25 0.02 0.02 0.30 -0.04 -0.05 0.01 0.01 0.02 4 1 -0.07 -0.20 0.10 0.08 0.25 -0.09 0.00 -0.01 -0.01 5 6 0.01 0.00 -0.01 -0.03 0.01 0.02 0.01 -0.02 0.02 6 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.04 0.02 7 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.41 0.79 -0.45 8 6 -0.02 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.14 0.11 0.03 -0.01 -0.05 0.01 0.00 -0.01 10 1 0.13 -0.02 0.14 -0.02 0.03 -0.05 -0.01 0.00 -0.01 11 6 -0.02 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 12 1 -0.24 0.24 0.37 -0.16 0.04 0.15 0.00 0.00 0.00 13 1 0.23 0.00 -0.28 0.13 -0.06 -0.07 0.00 0.00 0.00 14 1 0.35 -0.06 0.48 0.16 -0.01 0.21 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 16 1 -0.09 0.07 -0.04 0.54 -0.18 -0.08 0.00 0.00 0.00 17 1 0.05 -0.04 0.03 0.01 0.28 0.03 0.00 0.01 -0.01 18 1 0.00 0.09 0.10 -0.05 -0.40 -0.28 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3063.8538 3067.6162 3069.0841 Red. masses -- 1.0354 1.0361 1.0360 Frc consts -- 5.7263 5.7444 5.7497 IR Inten -- 4.3321 31.8982 15.0154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 1 0.10 -0.01 -0.17 -0.13 0.02 0.22 -0.25 0.03 0.41 3 1 0.00 -0.14 0.07 0.00 0.19 -0.10 0.00 0.36 -0.18 4 1 -0.21 0.06 -0.04 0.27 -0.08 0.05 0.51 -0.16 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 10 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 11 6 -0.01 -0.01 0.01 -0.03 -0.03 0.02 0.01 0.01 -0.01 12 1 -0.08 0.08 -0.10 -0.26 0.25 -0.30 0.10 -0.10 0.12 13 1 0.08 0.09 0.09 0.33 0.37 0.34 -0.14 -0.16 -0.14 14 1 0.08 -0.08 -0.06 0.29 -0.29 -0.24 -0.12 0.12 0.10 15 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 16 1 -0.17 -0.32 -0.30 0.01 0.02 0.02 -0.08 -0.15 -0.13 17 1 -0.29 0.00 0.44 0.03 0.00 -0.04 -0.13 0.00 0.19 18 1 0.54 -0.12 0.13 -0.06 0.01 -0.01 0.24 -0.06 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3082.2575 3120.2303 3138.0924 Red. masses -- 1.0609 1.1026 1.1021 Frc consts -- 5.9385 6.3247 6.3945 IR Inten -- 5.6371 1.2619 21.8202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 2 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.09 0.01 0.15 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.16 0.05 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 -0.06 0.06 0.00 0.00 0.00 -0.01 9 1 0.42 -0.37 0.46 0.37 -0.32 0.42 0.05 -0.05 0.06 10 1 -0.41 0.41 0.35 0.41 -0.42 -0.38 -0.02 0.02 0.01 11 6 0.00 0.00 0.01 0.02 -0.02 0.00 -0.03 -0.02 -0.05 12 1 -0.04 0.04 -0.05 -0.12 0.12 -0.15 0.20 -0.21 0.23 13 1 -0.04 -0.05 -0.04 0.00 -0.01 0.00 0.27 0.31 0.27 14 1 0.04 -0.04 -0.03 -0.13 0.13 0.11 -0.16 0.15 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 16 1 0.00 0.01 0.01 0.01 0.01 0.01 0.06 0.14 0.13 17 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.21 0.00 -0.33 18 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.51 -0.12 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.6159 3146.0125 3153.1242 Red. masses -- 1.1012 1.1023 1.1031 Frc consts -- 6.3994 6.4280 6.4616 IR Inten -- 6.7514 21.1892 11.3214 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 0.03 0.03 0.01 -0.01 0.00 2 1 -0.13 0.02 0.22 0.30 -0.04 -0.53 -0.02 0.00 0.03 3 1 0.01 0.04 -0.02 -0.02 -0.11 0.06 0.00 0.05 -0.02 4 1 -0.24 0.07 -0.05 0.59 -0.18 0.13 -0.06 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 9 1 -0.03 0.02 -0.03 0.01 -0.01 0.01 0.10 -0.09 0.11 10 1 0.05 -0.05 -0.04 0.02 -0.02 -0.02 0.10 -0.10 -0.09 11 6 0.02 0.03 0.06 0.00 0.01 0.01 -0.05 0.05 0.00 12 1 -0.16 0.17 -0.18 0.01 0.00 0.01 0.29 -0.29 0.36 13 1 -0.30 -0.33 -0.29 -0.05 -0.05 -0.05 -0.02 0.00 -0.01 14 1 0.26 -0.24 -0.20 0.08 -0.08 -0.07 0.34 -0.33 -0.29 15 6 -0.05 0.00 0.01 -0.04 0.00 0.00 0.01 -0.02 -0.05 16 1 0.03 0.08 0.07 0.06 0.12 0.11 0.15 0.28 0.25 17 1 0.20 0.00 -0.31 0.11 0.00 -0.18 -0.22 -0.01 0.33 18 1 0.38 -0.09 0.10 0.31 -0.08 0.08 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3155.9538 3162.3060 3825.7843 Red. masses -- 1.1024 1.1023 1.0684 Frc consts -- 6.4695 6.4948 9.2134 IR Inten -- 14.3794 9.1520 57.7960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.07 0.06 0.00 0.00 0.00 2 1 -0.01 0.00 0.02 0.22 -0.04 -0.36 0.00 0.00 0.00 3 1 0.00 0.04 -0.02 0.01 0.77 -0.38 0.00 0.00 0.00 4 1 -0.03 0.01 -0.01 -0.24 0.06 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.07 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 0.21 -0.26 -0.01 0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.21 0.21 0.18 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.25 0.49 0.43 -0.01 -0.03 -0.02 0.00 0.00 0.00 17 1 -0.23 -0.01 0.33 0.02 0.00 -0.03 0.00 0.00 0.00 18 1 0.16 -0.05 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.97 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1087.261451713.443301914.10599 X 0.99728 0.04556 0.05791 Y -0.04501 0.99893 -0.01080 Z -0.05834 0.00816 0.99826 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07966 0.05055 0.04525 Rotational constants (GHZ): 1.65990 1.05328 0.94286 1 imaginary frequencies ignored. Zero-point vibrational energy 495027.7 (Joules/Mol) 118.31447 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 113.25 181.35 198.90 264.88 276.32 (Kelvin) 303.55 334.80 361.35 371.35 380.49 455.73 490.74 509.53 531.88 610.63 700.22 811.57 926.26 1000.48 1075.97 1193.36 1257.32 1331.16 1368.34 1406.44 1425.98 1461.78 1483.20 1494.76 1568.73 1668.98 1712.11 1729.97 1761.45 1829.81 1865.72 1924.40 1979.00 2029.57 2037.61 2041.79 2051.18 2133.16 2145.15 2154.07 2162.88 2172.23 2174.93 2199.01 2559.60 4408.20 4413.61 4415.72 4434.68 4489.31 4515.01 4518.64 4526.40 4536.64 4540.71 4549.85 5504.44 Zero-point correction= 0.188546 (Hartree/Particle) Thermal correction to Energy= 0.200262 Thermal correction to Enthalpy= 0.201206 Thermal correction to Gibbs Free Energy= 0.151589 Sum of electronic and zero-point Energies= -536.941766 Sum of electronic and thermal Energies= -536.930051 Sum of electronic and thermal Enthalpies= -536.929106 Sum of electronic and thermal Free Energies= -536.978723 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.666 43.504 104.427 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.657 Vibrational 123.889 37.542 32.485 Vibration 1 0.600 1.963 3.923 Vibration 2 0.611 1.927 3.006 Vibration 3 0.614 1.915 2.828 Vibration 4 0.631 1.862 2.286 Vibration 5 0.634 1.851 2.208 Vibration 6 0.643 1.824 2.035 Vibration 7 0.653 1.791 1.858 Vibration 8 0.663 1.761 1.722 Vibration 9 0.667 1.749 1.675 Vibration 10 0.671 1.738 1.632 Vibration 11 0.704 1.642 1.327 Vibration 12 0.721 1.593 1.207 Vibration 13 0.730 1.567 1.148 Vibration 14 0.742 1.535 1.081 Vibration 15 0.786 1.417 0.877 Vibration 16 0.843 1.280 0.692 Vibration 17 0.920 1.109 0.516 Q Log10(Q) Ln(Q) Total Bot 0.187877D-69 -69.726127 -160.550340 Total V=0 0.997422D+17 16.998879 39.141366 Vib (Bot) 0.194232D-83 -83.711678 -192.753263 Vib (Bot) 1 0.261680D+01 0.417770 0.961951 Vib (Bot) 2 0.161902D+01 0.209252 0.481821 Vib (Bot) 3 0.147154D+01 0.167771 0.386307 Vib (Bot) 4 0.108942D+01 0.037197 0.085649 Vib (Bot) 5 0.104134D+01 0.017594 0.040511 Vib (Bot) 6 0.941033D+00 -0.026395 -0.060778 Vib (Bot) 7 0.845403D+00 -0.072936 -0.167942 Vib (Bot) 8 0.776683D+00 -0.109756 -0.252723 Vib (Bot) 9 0.753231D+00 -0.123072 -0.283383 Vib (Bot) 10 0.732833D+00 -0.134995 -0.310838 Vib (Bot) 11 0.594622D+00 -0.225759 -0.519829 Vib (Bot) 12 0.544023D+00 -0.264383 -0.608763 Vib (Bot) 13 0.519567D+00 -0.284358 -0.654759 Vib (Bot) 14 0.492598D+00 -0.307508 -0.708063 Vib (Bot) 15 0.412332D+00 -0.384753 -0.885926 Vib (Bot) 16 0.341676D+00 -0.466386 -1.073893 Vib (Bot) 17 0.274445D+00 -0.561545 -1.293006 Vib (V=0) 0.103116D+04 3.013328 6.938443 Vib (V=0) 1 0.316414D+01 0.500255 1.151880 Vib (V=0) 2 0.219447D+01 0.341329 0.785940 Vib (V=0) 3 0.205416D+01 0.312635 0.719868 Vib (V=0) 4 0.169868D+01 0.230113 0.529854 Vib (V=0) 5 0.165516D+01 0.218840 0.503898 Vib (V=0) 6 0.156562D+01 0.194686 0.448281 Vib (V=0) 7 0.148219D+01 0.170905 0.393524 Vib (V=0) 8 0.142371D+01 0.153421 0.353265 Vib (V=0) 9 0.140408D+01 0.147391 0.339381 Vib (V=0) 10 0.138715D+01 0.142125 0.327255 Vib (V=0) 11 0.127690D+01 0.106157 0.244436 Vib (V=0) 12 0.123889D+01 0.093033 0.214217 Vib (V=0) 13 0.122108D+01 0.086743 0.199732 Vib (V=0) 14 0.120189D+01 0.079865 0.183897 Vib (V=0) 15 0.114809D+01 0.059975 0.138098 Vib (V=0) 16 0.110559D+01 0.043595 0.100381 Vib (V=0) 17 0.107037D+01 0.029533 0.068003 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.675976D+06 5.829931 13.423913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003528 -0.000001065 -0.000001104 2 1 -0.000000759 0.000000130 0.000000092 3 1 -0.000000044 0.000000365 0.000000114 4 1 0.000000279 0.000000207 -0.000000082 5 6 -0.000005695 -0.000000002 0.000006134 6 6 0.000003281 -0.000000578 -0.000005009 7 1 -0.000004702 -0.000003780 0.000000658 8 6 0.000003294 -0.000000489 -0.000000025 9 1 0.000001785 0.000000187 0.000000073 10 1 0.000000552 -0.000002036 0.000000427 11 6 0.000003376 0.000001174 -0.000002144 12 1 0.000005122 -0.000000703 0.000001883 13 1 -0.000000001 -0.000000527 0.000000359 14 1 -0.000001166 -0.000000837 0.000000070 15 6 0.000002804 -0.000000049 0.000003149 16 1 -0.000008295 -0.000000015 -0.000002385 17 1 -0.000004481 -0.000000327 -0.000002120 18 1 -0.000000982 0.000001538 0.000006463 19 8 0.000000317 -0.000006692 -0.000003676 20 8 0.000007692 0.000006329 -0.000008706 21 8 -0.000005694 0.000005609 0.000008872 22 8 -0.000002084 0.000001057 -0.000002109 23 1 0.000001872 0.000000505 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008872 RMS 0.000003363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017672 RMS 0.000004450 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09659 0.00145 0.00241 0.00350 0.00381 Eigenvalues --- 0.00522 0.00740 0.01214 0.01734 0.03019 Eigenvalues --- 0.03455 0.03725 0.03882 0.04101 0.04407 Eigenvalues --- 0.04475 0.04544 0.04554 0.04660 0.04727 Eigenvalues --- 0.06104 0.06854 0.07280 0.07854 0.09941 Eigenvalues --- 0.10780 0.12153 0.12283 0.12597 0.12653 Eigenvalues --- 0.14051 0.14507 0.14760 0.15157 0.15363 Eigenvalues --- 0.16099 0.17612 0.18925 0.19234 0.20805 Eigenvalues --- 0.23421 0.24218 0.26585 0.27743 0.28000 Eigenvalues --- 0.28990 0.29537 0.31783 0.33498 0.33970 Eigenvalues --- 0.34184 0.34245 0.34386 0.34491 0.34568 Eigenvalues --- 0.34698 0.34817 0.35035 0.35072 0.35213 Eigenvalues --- 0.35892 0.46460 0.52487 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.76433 0.54569 0.17737 -0.09028 0.07741 D35 A39 D36 D34 R10 1 -0.07484 0.07294 -0.06913 -0.06823 -0.05829 Angle between quadratic step and forces= 77.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032060 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 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R2 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.87877 0.00000 0.00000 0.00001 0.00001 2.87877 R5 2.94916 0.00001 0.00000 0.00003 0.00003 2.94920 R6 2.86723 0.00000 0.00000 0.00000 0.00000 2.86722 R7 2.70395 -0.00001 0.00000 -0.00002 -0.00002 2.70393 R8 2.45886 0.00000 0.00000 -0.00008 -0.00008 2.45878 R9 2.85633 0.00001 0.00000 0.00000 0.00000 2.85633 R10 2.60145 -0.00001 0.00000 -0.00001 -0.00001 2.60144 R11 2.42707 -0.00001 0.00000 0.00002 0.00002 2.42709 R12 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.89094 0.00000 0.00000 0.00000 0.00000 2.89094 R15 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R16 2.05877 0.00000 0.00000 0.00000 0.00000 2.05876 R17 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R18 2.05570 0.00000 0.00000 -0.00001 -0.00001 2.05569 R19 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R20 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R21 2.63701 -0.00001 0.00000 -0.00004 -0.00004 2.63697 R22 2.69217 0.00000 0.00000 -0.00001 -0.00001 2.69217 R23 1.82025 0.00000 0.00000 0.00000 0.00000 1.82025 A1 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A2 1.89895 0.00000 0.00000 -0.00001 -0.00001 1.89894 A3 1.93492 0.00000 0.00000 0.00002 0.00002 1.93494 A4 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A5 1.94023 0.00000 0.00000 -0.00002 -0.00002 1.94021 A6 1.89303 0.00000 0.00000 0.00000 0.00000 1.89303 A7 1.95194 -0.00001 0.00000 -0.00003 -0.00003 1.95192 A8 1.94280 0.00000 0.00000 -0.00001 -0.00001 1.94279 A9 1.93936 0.00000 0.00000 0.00000 0.00000 1.93935 A10 2.01839 0.00001 0.00000 0.00007 0.00007 2.01846 A11 1.74643 0.00000 0.00000 0.00002 0.00002 1.74645 A12 1.85222 0.00000 0.00000 -0.00005 -0.00005 1.85216 A13 1.53927 -0.00001 0.00000 0.00002 0.00002 1.53929 A14 2.08559 0.00002 0.00000 0.00006 0.00006 2.08565 A15 1.91035 0.00000 0.00000 0.00000 0.00000 1.91034 A16 1.85107 0.00000 0.00000 0.00009 0.00009 1.85116 A17 1.97606 0.00000 0.00000 -0.00013 -0.00013 1.97593 A18 2.03838 -0.00001 0.00000 -0.00003 -0.00003 2.03835 A19 2.32051 0.00000 0.00000 0.00002 0.00002 2.32053 A20 1.89060 0.00000 0.00000 0.00001 0.00001 1.89062 A21 1.86280 0.00000 0.00000 0.00001 0.00001 1.86282 A22 2.00298 0.00001 0.00000 -0.00003 -0.00003 2.00295 A23 1.86021 0.00000 0.00000 -0.00002 -0.00002 1.86019 A24 1.90143 -0.00001 0.00000 -0.00002 -0.00002 1.90141 A25 1.93997 0.00000 0.00000 0.00003 0.00003 1.94000 A26 1.95744 0.00001 0.00000 0.00001 0.00001 1.95745 A27 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A28 1.93699 0.00000 0.00000 -0.00003 -0.00003 1.93696 A29 1.88219 0.00000 0.00000 0.00001 0.00001 1.88220 A30 1.88741 0.00000 0.00000 -0.00001 -0.00001 1.88740 A31 1.88541 0.00000 0.00000 0.00001 0.00001 1.88542 A32 1.94530 0.00001 0.00000 0.00006 0.00006 1.94537 A33 1.92111 0.00000 0.00000 0.00004 0.00004 1.92115 A34 1.90825 0.00000 0.00000 -0.00007 -0.00007 1.90818 A35 1.90578 0.00000 0.00000 0.00004 0.00004 1.90583 A36 1.89196 0.00000 0.00000 -0.00008 -0.00008 1.89189 A37 1.89038 0.00000 0.00000 0.00000 0.00000 1.89039 A38 1.83467 0.00000 0.00000 0.00002 0.00002 1.83469 A39 1.62192 0.00001 0.00000 0.00001 0.00001 1.62193 A40 1.92783 0.00000 0.00000 -0.00001 -0.00001 1.92782 A41 1.75622 0.00000 0.00000 0.00002 0.00002 1.75624 D1 -1.20994 0.00000 0.00000 0.00021 0.00021 -1.20973 D2 1.07749 0.00000 0.00000 0.00027 0.00027 1.07776 D3 3.13787 0.00000 0.00000 0.00020 0.00020 3.13807 D4 0.90555 0.00000 0.00000 0.00021 0.00021 0.90576 D5 -3.09021 0.00000 0.00000 0.00027 0.00027 -3.08994 D6 -1.02983 0.00000 0.00000 0.00020 0.00020 -1.02963 D7 2.98936 0.00000 0.00000 0.00020 0.00020 2.98957 D8 -1.00639 0.00000 0.00000 0.00027 0.00027 -1.00613 D9 1.05399 0.00000 0.00000 0.00019 0.00019 1.05418 D10 -1.45641 0.00000 0.00000 -0.00012 -0.00012 -1.45653 D11 2.95115 0.00000 0.00000 -0.00024 -0.00024 2.95090 D12 0.53377 0.00000 0.00000 -0.00025 -0.00025 0.53352 D13 2.57858 0.00000 0.00000 -0.00014 -0.00014 2.57844 D14 0.70295 0.00000 0.00000 -0.00027 -0.00027 0.70269 D15 -1.71442 0.00000 0.00000 -0.00027 -0.00027 -1.71470 D16 0.59836 0.00000 0.00000 -0.00012 -0.00012 0.59824 D17 -1.27726 0.00000 0.00000 -0.00025 -0.00025 -1.27751 D18 2.58855 0.00000 0.00000 -0.00025 -0.00025 2.58829 D19 3.05662 0.00000 0.00000 0.00050 0.00050 3.05712 D20 -1.10926 0.00000 0.00000 0.00062 0.00062 -1.10865 D21 0.96526 0.00000 0.00000 0.00060 0.00060 0.96586 D22 -0.97389 0.00000 0.00000 0.00051 0.00051 -0.97338 D23 1.14341 0.00000 0.00000 0.00063 0.00063 1.14404 D24 -3.06526 0.00000 0.00000 0.00061 0.00061 -3.06464 D25 0.94440 0.00000 0.00000 0.00054 0.00054 0.94494 D26 3.06170 0.00000 0.00000 0.00066 0.00066 3.06236 D27 -1.14696 0.00000 0.00000 0.00064 0.00064 -1.14632 D28 1.24609 0.00000 0.00000 0.00007 0.00007 1.24615 D29 -0.81800 0.00000 0.00000 0.00009 0.00009 -0.81792 D30 -2.92266 -0.00001 0.00000 0.00002 0.00002 -2.92264 D31 -0.29556 0.00000 0.00000 0.00018 0.00018 -0.29538 D32 1.80291 0.00001 0.00000 0.00026 0.00026 1.80317 D33 -2.22294 0.00000 0.00000 0.00019 0.00019 -2.22274 D34 2.63760 0.00000 0.00000 -0.00019 -0.00019 2.63741 D35 0.64054 0.00000 0.00000 -0.00019 -0.00019 0.64035 D36 -1.51694 -0.00001 0.00000 -0.00022 -0.00022 -1.51716 D37 0.94133 0.00000 0.00000 -0.00029 -0.00029 0.94104 D38 -1.05573 0.00000 0.00000 -0.00028 -0.00028 -1.05601 D39 3.06998 -0.00001 0.00000 -0.00032 -0.00032 3.06966 D40 -1.27917 0.00000 0.00000 -0.00017 -0.00017 -1.27934 D41 3.00696 0.00000 0.00000 -0.00016 -0.00016 3.00680 D42 0.84948 0.00000 0.00000 -0.00019 -0.00019 0.84928 D43 -3.10118 0.00001 0.00000 0.00012 0.00012 -3.10106 D44 -1.41496 0.00000 0.00000 0.00009 0.00009 -1.41488 D45 0.74278 -0.00001 0.00000 0.00007 0.00007 0.74285 D46 -0.17507 0.00001 0.00000 -0.00014 -0.00014 -0.17521 D47 1.05508 0.00000 0.00000 -0.00013 -0.00013 1.05495 D48 -3.13866 0.00000 0.00000 -0.00011 -0.00011 -3.13876 D49 -1.05809 0.00000 0.00000 -0.00011 -0.00011 -1.05820 D50 -3.10535 0.00000 0.00000 -0.00014 -0.00014 -3.10549 D51 -1.01590 0.00000 0.00000 -0.00012 -0.00012 -1.01602 D52 1.06467 0.00000 0.00000 -0.00012 -0.00012 1.06455 D53 -1.06069 0.00000 0.00000 -0.00015 -0.00015 -1.06084 D54 1.02876 0.00000 0.00000 -0.00013 -0.00013 1.02863 D55 3.10933 0.00000 0.00000 -0.00013 -0.00013 3.10919 D56 0.60365 0.00000 0.00000 0.00001 0.00001 0.60365 D57 1.94561 0.00000 0.00000 -0.00020 -0.00020 1.94540 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001527 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.155999D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5234 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5606 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5173 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4309 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3012 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5115 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3766 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2843 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0893 -DE/DX = 0.0 ! ! R13 R(8,10) 1.09 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5298 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0881 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,17) 1.089 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3954 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4246 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9632 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8394 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8018 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.863 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6501 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.167 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.4626 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.8381 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.3143 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.1169 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.6453 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.0629 -DE/DX = 0.0 ! ! A12 A(15,5,19) 106.1242 -DE/DX = 0.0 ! ! A13 A(5,6,7) 88.1936 -DE/DX = 0.0 ! ! A14 A(5,6,8) 119.4956 -DE/DX = 0.0 ! ! A15 A(5,6,21) 109.4549 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.0587 -DE/DX = 0.0 ! ! A17 A(7,6,21) 113.2198 -DE/DX = 0.0 ! ! A18 A(8,6,21) 116.7907 -DE/DX = 0.0 ! ! A19 A(6,7,20) 132.9554 -DE/DX = 0.0 ! ! A20 A(6,8,9) 108.3235 -DE/DX = 0.0 ! ! A21 A(6,8,10) 106.7307 -DE/DX = 0.0 ! ! A22 A(6,8,11) 114.7622 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.582 -DE/DX = 0.0 ! ! A24 A(9,8,11) 108.9437 -DE/DX = 0.0 ! ! A25 A(10,8,11) 111.152 -DE/DX = 0.0 ! ! A26 A(8,11,12) 112.153 -DE/DX = 0.0 ! ! A27 A(8,11,13) 109.5597 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.9814 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.8413 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.1406 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.0262 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.4577 -DE/DX = 0.0 ! ! A33 A(5,15,17) 110.0717 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.3349 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.1934 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.4015 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.311 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.1191 -DE/DX = 0.0 ! ! A39 A(7,20,19) 92.9292 -DE/DX = 0.0 ! ! A40 A(6,21,22) 110.4565 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.6242 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -69.3243 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.7358 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.7868 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 51.8841 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.0559 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -59.0048 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 171.2779 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.662 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.389 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -83.4462 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 169.0884 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 30.5829 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 147.7417 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 40.2763 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -98.2292 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 34.2837 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -73.1817 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 148.3128 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 175.1316 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -63.5561 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 55.3053 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -55.8 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.5123 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.6263 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 54.1104 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 175.4227 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.716 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 71.3954 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -46.8682 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -167.4562 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) -16.9344 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 103.2991 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -127.3649 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 151.1232 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) 36.7003 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) -86.9142 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) 53.9342 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -60.4888 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 175.8968 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -73.291 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 172.286 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) 48.6716 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -177.6844 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) -81.0715 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 42.558 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) -10.0308 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 60.4515 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -179.8318 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -60.6242 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -177.9233 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -58.2066 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 61.001 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -60.7731 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 58.9437 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) 178.1512 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) 34.5863 -DE/DX = 0.0 ! ! 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0093\\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 4 days 20 hours 54 minutes 19.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 08:30:14 2017.