Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8208627/Gau-35286.inp" -scrdir="/scratch/8208627/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35291. 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-ts052.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 -0.41406 -0.63528 1.85561 1 0.56 -0.98972 2.20672 1 -0.56097 0.38474 2.21781 1 -1.18704 -1.27939 2.28935 6 -0.48103 -0.72109 0.33131 6 0.37608 0.35207 -0.43632 1 -0.56863 0.33061 -1.39464 6 1.77489 0.04533 -0.93876 1 2.06224 0.85679 -1.6179 1 1.72306 -0.86674 -1.54268 6 2.85078 -0.10609 0.15477 1 2.63559 -0.94645 0.82395 1 3.82702 -0.29069 -0.30727 1 2.92673 0.80219 0.76065 6 -0.21767 -2.13919 -0.17715 1 -0.34649 -2.20464 -1.26036 1 0.79072 -2.47524 0.08522 1 -0.93693 -2.81808 0.29299 8 -1.83248 -0.30879 -0.04264 8 -1.77209 -0.07905 -1.461 8 0.40485 1.61079 0.11855 8 -0.89157 2.18743 0.43516 1 -1.52892 1.43901 0.30881 Add virtual bond connecting atoms C6 and H7 Dist= 2.54D+00. Add virtual bond connecting atoms O20 and H7 Dist= 2.41D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5282 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5734 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5294 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4616 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3458 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5176 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3759 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.273 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5415 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0928 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4381 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4538 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9911 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4057 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0901 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9272 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.833 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.1655 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.3253 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 115.1171 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.0952 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 106.2532 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1132 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.7469 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.6174 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.3715 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 121.7199 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 116.0159 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 114.0807 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.4465 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 107.4061 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 134.8978 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 107.2791 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 107.896 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 115.3599 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.6894 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.2182 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.0247 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.8107 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 109.8316 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.0772 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.6577 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.1836 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.1451 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.3943 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 111.3184 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 108.6022 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.1313 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.1193 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.1668 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 104.9855 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 92.2749 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 115.5979 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 104.2507 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -72.7728 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 56.9456 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 176.6672 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 47.914 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 177.6325 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -62.646 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 168.728 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -61.5535 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 58.168 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -147.3273 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 95.8133 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) -38.0548 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 82.963 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -33.8964 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -167.7645 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -33.5234 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -150.3828 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 75.7491 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 175.4712 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -62.4736 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 56.5052 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -53.2717 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 68.7835 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.2377 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 57.7366 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.7919 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.2294 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 166.19 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 45.8344 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -72.4871 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) 17.0056 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 140.7835 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -99.5812 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 167.6849 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) 53.0713 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) -70.3824 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) 65.1411 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -49.4725 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) -172.9262 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -55.0789 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) -169.6925 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) 66.8538 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -50.9122 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) 45.346 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 169.0797 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) 9.4171 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 62.5026 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -178.0489 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -58.4588 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -176.6118 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -57.1633 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 62.4268 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -59.82 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 59.6284 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 179.2186 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) -33.2776 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 9.5276 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 -0.414063 -0.635275 1.855612 2 1 0 0.559997 -0.989715 2.206718 3 1 0 -0.560965 0.384738 2.217812 4 1 0 -1.187036 -1.279389 2.289350 5 6 0 -0.481033 -0.721089 0.331310 6 6 0 0.376075 0.352067 -0.436319 7 1 0 -0.568630 0.330609 -1.394638 8 6 0 1.774886 0.045328 -0.938755 9 1 0 2.062236 0.856787 -1.617901 10 1 0 1.723064 -0.866739 -1.542680 11 6 0 2.850784 -0.106088 0.154772 12 1 0 2.635594 -0.946449 0.823949 13 1 0 3.827015 -0.290687 -0.307266 14 1 0 2.926733 0.802186 0.760648 15 6 0 -0.217669 -2.139195 -0.177152 16 1 0 -0.346486 -2.204643 -1.260361 17 1 0 0.790722 -2.475237 0.085218 18 1 0 -0.936929 -2.818081 0.292993 19 8 0 -1.832475 -0.308789 -0.042640 20 8 0 -1.772085 -0.079046 -1.460999 21 8 0 0.404846 1.610793 0.118548 22 8 0 -0.891571 2.187433 0.435158 23 1 0 -1.528915 1.439009 0.308805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 H 1.092335 1.773640 0.000000 4 H 1.095673 1.772812 1.779438 0.000000 5 C 1.528184 2.161726 2.188180 2.155008 0.000000 6 C 2.617654 2.969823 2.814875 3.540372 1.573389 7 H 3.394252 3.998352 3.612864 4.067713 2.023027 8 C 3.614306 3.527218 3.941486 4.576955 2.699932 9 H 4.519248 4.504886 4.670836 5.512497 3.571741 10 H 4.021104 3.927573 4.574307 4.829432 2.896739 11 C 3.719156 3.199841 4.017098 4.715618 3.392698 12 H 3.234434 2.494399 3.732680 4.107402 3.163360 13 H 4.773209 4.181168 5.107503 5.732421 4.376334 14 H 3.798178 3.302040 3.802845 4.857261 3.757335 15 C 2.536233 2.758424 3.496276 2.786139 1.529352 16 H 3.489523 3.783966 4.341495 3.763385 2.180012 17 H 2.823342 2.600148 3.815032 3.193709 2.180586 18 H 2.734924 3.040732 3.755573 2.532897 2.146319 19 O 2.392038 3.353684 2.684653 2.607074 1.461583 20 O 3.626779 4.440729 3.900712 3.980983 2.300306 21 O 2.955135 3.338737 2.615896 3.949636 2.503542 22 O 3.195839 3.916599 2.556729 3.942611 2.939188 23 H 2.817474 3.723483 2.385943 3.380699 2.400955 6 7 8 9 10 6 C 0.000000 7 H 1.345847 0.000000 8 C 1.517631 2.404430 0.000000 9 H 2.119910 2.692242 1.096483 0.000000 10 H 2.126947 2.589869 1.095115 1.758192 0.000000 11 C 2.585243 3.779387 1.541520 2.165942 2.175244 12 H 2.894796 4.101226 2.198082 3.089180 2.537715 13 H 3.512659 4.570567 2.173228 2.479699 2.506929 14 H 2.853278 4.133425 2.188048 2.531370 3.088600 15 C 2.574118 2.775856 3.053270 4.031083 2.692630 16 H 2.781709 2.548506 3.109022 3.911794 2.480469 17 H 2.904751 3.451171 2.893155 3.952182 2.471149 18 H 3.507950 3.591377 4.131616 5.113821 3.775314 19 O 2.338676 1.958069 3.733828 4.359907 3.899139 20 O 2.418764 1.272998 3.587368 3.949990 3.583741 21 O 1.375898 2.208225 2.333577 2.516093 3.261218 22 O 2.394779 2.626831 3.685952 3.835446 4.480639 23 H 2.316385 2.247758 3.796558 4.116739 4.395434 11 12 13 14 15 11 C 0.000000 12 H 1.095587 0.000000 13 H 1.095711 1.768942 0.000000 14 H 1.094448 1.773836 1.773505 0.000000 15 C 3.695822 3.250532 4.448975 4.406638 0.000000 16 H 4.077876 3.849701 4.689321 4.882567 1.092803 17 H 3.140312 2.507283 3.761034 3.969918 1.094813 18 H 4.660556 4.067904 5.426158 5.315347 1.095106 19 O 4.691799 4.595784 5.665702 4.952736 2.444602 20 O 4.897179 5.039941 5.720648 5.271734 2.882479 21 O 2.988579 3.466023 3.938043 2.725078 3.812791 22 O 4.398190 4.734265 5.381201 4.074837 4.421400 23 H 4.646807 4.826895 5.661924 4.523550 3.841753 16 17 18 19 20 16 H 0.000000 17 H 1.782427 0.000000 18 H 1.771394 1.773553 0.000000 19 O 2.699124 3.404557 2.685367 0.000000 20 O 2.567246 3.834123 3.358018 1.438114 0.000000 21 O 4.125947 4.104346 4.630952 2.952352 3.176406 22 O 4.739434 4.969211 5.007738 2.710114 3.083447 23 H 4.139640 4.555439 4.298082 1.808441 2.344318 21 22 23 21 O 0.000000 22 O 1.453772 0.000000 23 H 1.950677 0.991116 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 -0.414063 -0.635275 1.855612 2 1 0 0.559997 -0.989715 2.206718 3 1 0 -0.560965 0.384738 2.217812 4 1 0 -1.187036 -1.279389 2.289350 5 6 0 -0.481033 -0.721089 0.331310 6 6 0 0.376075 0.352067 -0.436319 7 1 0 -0.568630 0.330609 -1.394638 8 6 0 1.774886 0.045328 -0.938755 9 1 0 2.062236 0.856787 -1.617901 10 1 0 1.723064 -0.866739 -1.542680 11 6 0 2.850784 -0.106088 0.154772 12 1 0 2.635594 -0.946449 0.823949 13 1 0 3.827015 -0.290687 -0.307266 14 1 0 2.926733 0.802186 0.760648 15 6 0 -0.217669 -2.139195 -0.177152 16 1 0 -0.346486 -2.204643 -1.260361 17 1 0 0.790722 -2.475237 0.085218 18 1 0 -0.936929 -2.818081 0.292993 19 8 0 -1.832475 -0.308789 -0.042640 20 8 0 -1.772085 -0.079046 -1.460999 21 8 0 0.404846 1.610793 0.118548 22 8 0 -0.891571 2.187433 0.435158 23 1 0 -1.528915 1.439009 0.308805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5188174 1.1920838 0.9729449 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 625.2427918065 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 = 625.2259151800 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.75D-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) = -537.130621568 A.U. after 20 cycles NFock= 20 Conv=0.79D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 0.11674102D+03 **** Warning!!: The largest beta MO coefficient is 0.12311295D+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= 2.40D-01 1.10D-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= 1.47D-02 2.43D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.77D-04 3.53D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.42D-05 4.33D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.87D-07 5.25D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.69D-09 4.35D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.43D-11 3.44D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.54D-13 3.70D-08. 16 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.31D-14 7.23D-09. 11 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 7.98D-15 5.20D-09. 6 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.86D-15 2.58D-09. 6 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.05D-14 6.77D-09. 4 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-15 1.80D-09. 4 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 2.11D-14 6.56D-09. 4 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 2.27D-14 6.63D-09. 1 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 9.27D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 569 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 -- -19.35838 -19.32803 -19.32074 -19.30772 -10.38493 Alpha occ. eigenvalues -- -10.38462 -10.31727 -10.29933 -10.29882 -10.29691 Alpha occ. eigenvalues -- -1.25834 -1.22624 -1.05219 -0.99405 -0.91010 Alpha occ. eigenvalues -- -0.87657 -0.81289 -0.80308 -0.73561 -0.69212 Alpha occ. eigenvalues -- -0.63217 -0.61996 -0.59486 -0.56692 -0.55672 Alpha occ. eigenvalues -- -0.54581 -0.53075 -0.51574 -0.50641 -0.50375 Alpha occ. eigenvalues -- -0.49532 -0.48843 -0.48003 -0.46449 -0.45449 Alpha occ. eigenvalues -- -0.44887 -0.43669 -0.42124 -0.39024 -0.35075 Alpha occ. eigenvalues -- -0.31188 Alpha virt. eigenvalues -- 0.02488 0.03162 0.03641 0.04176 0.05210 Alpha virt. eigenvalues -- 0.05270 0.05451 0.05784 0.06270 0.06927 Alpha virt. eigenvalues -- 0.07728 0.07816 0.08028 0.08489 0.09547 Alpha virt. eigenvalues -- 0.10393 0.10956 0.11122 0.11294 0.11815 Alpha virt. eigenvalues -- 0.11923 0.12041 0.13119 0.13502 0.13973 Alpha virt. eigenvalues -- 0.14455 0.14764 0.14899 0.15294 0.15873 Alpha virt. eigenvalues -- 0.16371 0.16725 0.16777 0.17566 0.17813 Alpha virt. eigenvalues -- 0.18411 0.18729 0.19353 0.19741 0.20163 Alpha virt. eigenvalues -- 0.21061 0.21806 0.22197 0.22283 0.23144 Alpha virt. eigenvalues -- 0.23399 0.23918 0.24192 0.24369 0.24674 Alpha virt. eigenvalues -- 0.25951 0.26153 0.26809 0.27178 0.27701 Alpha virt. eigenvalues -- 0.27837 0.28260 0.29099 0.29321 0.29539 Alpha virt. eigenvalues -- 0.29700 0.30004 0.30664 0.31124 0.31664 Alpha virt. eigenvalues -- 0.32388 0.32607 0.33584 0.33649 0.34142 Alpha virt. eigenvalues -- 0.34381 0.35288 0.35631 0.35672 0.36396 Alpha virt. eigenvalues -- 0.36722 0.37320 0.37559 0.37726 0.38186 Alpha virt. eigenvalues -- 0.38501 0.38690 0.39581 0.39976 0.40262 Alpha virt. eigenvalues -- 0.41197 0.41759 0.42059 0.42713 0.43144 Alpha virt. eigenvalues -- 0.43520 0.43772 0.44188 0.44625 0.44996 Alpha virt. eigenvalues -- 0.45315 0.45976 0.46353 0.46608 0.47090 Alpha virt. eigenvalues -- 0.47352 0.47886 0.48346 0.49177 0.49676 Alpha virt. eigenvalues -- 0.49942 0.50143 0.50591 0.51208 0.52192 Alpha virt. eigenvalues -- 0.52651 0.52866 0.53062 0.53731 0.53862 Alpha virt. eigenvalues -- 0.55124 0.55712 0.56634 0.56808 0.57219 Alpha virt. eigenvalues -- 0.57840 0.58091 0.58445 0.58759 0.59468 Alpha virt. eigenvalues -- 0.60064 0.60792 0.61004 0.61419 0.61684 Alpha virt. eigenvalues -- 0.62534 0.63137 0.63663 0.63750 0.64324 Alpha virt. eigenvalues -- 0.65494 0.65657 0.66281 0.66855 0.67283 Alpha virt. eigenvalues -- 0.67840 0.69648 0.69765 0.70299 0.71466 Alpha virt. eigenvalues -- 0.72416 0.72903 0.72963 0.73954 0.74609 Alpha virt. eigenvalues -- 0.75622 0.76381 0.76683 0.77150 0.77572 Alpha virt. eigenvalues -- 0.78481 0.78747 0.79566 0.80402 0.80717 Alpha virt. eigenvalues -- 0.81346 0.81785 0.81977 0.82402 0.83268 Alpha virt. eigenvalues -- 0.83396 0.84324 0.84553 0.85302 0.85843 Alpha virt. eigenvalues -- 0.86389 0.87281 0.87770 0.88543 0.89003 Alpha virt. eigenvalues -- 0.89733 0.90374 0.90841 0.91064 0.91374 Alpha virt. eigenvalues -- 0.91697 0.92609 0.92743 0.94386 0.94449 Alpha virt. eigenvalues -- 0.95437 0.95768 0.95865 0.97312 0.97589 Alpha virt. eigenvalues -- 0.98079 0.98345 0.99237 0.99643 1.00040 Alpha virt. eigenvalues -- 1.01135 1.01983 1.02583 1.02736 1.03595 Alpha virt. eigenvalues -- 1.03749 1.04314 1.05361 1.05811 1.06124 Alpha virt. eigenvalues -- 1.06383 1.06778 1.08355 1.08773 1.08996 Alpha virt. eigenvalues -- 1.10762 1.11000 1.11581 1.11844 1.12263 Alpha virt. eigenvalues -- 1.13415 1.13821 1.14218 1.15036 1.15812 Alpha virt. eigenvalues -- 1.16724 1.17109 1.17594 1.17829 1.18642 Alpha virt. eigenvalues -- 1.19570 1.19910 1.20613 1.20756 1.21240 Alpha virt. eigenvalues -- 1.22688 1.23022 1.23448 1.24440 1.25321 Alpha virt. eigenvalues -- 1.25428 1.26331 1.27905 1.28037 1.28989 Alpha virt. eigenvalues -- 1.30174 1.30828 1.31086 1.32076 1.32353 Alpha virt. eigenvalues -- 1.32864 1.34259 1.34841 1.35635 1.36433 Alpha virt. eigenvalues -- 1.36811 1.37969 1.38308 1.39064 1.40140 Alpha virt. eigenvalues -- 1.40428 1.40785 1.41359 1.42243 1.42624 Alpha virt. eigenvalues -- 1.43629 1.44333 1.45904 1.46400 1.47146 Alpha virt. eigenvalues -- 1.47540 1.48175 1.48374 1.49595 1.50281 Alpha virt. eigenvalues -- 1.51430 1.51932 1.52274 1.52797 1.53118 Alpha virt. eigenvalues -- 1.54677 1.55301 1.55475 1.55503 1.56124 Alpha virt. eigenvalues -- 1.57848 1.57993 1.58443 1.58801 1.59691 Alpha virt. eigenvalues -- 1.60340 1.61291 1.61593 1.62118 1.62366 Alpha virt. eigenvalues -- 1.63254 1.63732 1.63887 1.64868 1.65321 Alpha virt. eigenvalues -- 1.66616 1.67229 1.67824 1.68053 1.68538 Alpha virt. eigenvalues -- 1.68947 1.69818 1.70384 1.71910 1.72195 Alpha virt. eigenvalues -- 1.72438 1.73309 1.74258 1.74994 1.75756 Alpha virt. eigenvalues -- 1.76741 1.76925 1.77263 1.78517 1.79194 Alpha virt. eigenvalues -- 1.79826 1.80976 1.81429 1.82184 1.83336 Alpha virt. eigenvalues -- 1.83980 1.84775 1.85425 1.86273 1.86911 Alpha virt. eigenvalues -- 1.88171 1.89384 1.90057 1.91059 1.91569 Alpha virt. eigenvalues -- 1.92294 1.93554 1.94467 1.95280 1.95908 Alpha virt. eigenvalues -- 1.96255 1.97460 1.98497 1.98805 1.99561 Alpha virt. eigenvalues -- 2.00231 2.01298 2.02482 2.03035 2.03687 Alpha virt. eigenvalues -- 2.04204 2.05935 2.06667 2.08068 2.09100 Alpha virt. eigenvalues -- 2.10223 2.10648 2.11453 2.12544 2.13416 Alpha virt. eigenvalues -- 2.14497 2.14909 2.15915 2.17002 2.17250 Alpha virt. eigenvalues -- 2.18287 2.19704 2.20881 2.21568 2.22291 Alpha virt. eigenvalues -- 2.23033 2.24249 2.24755 2.25217 2.25371 Alpha virt. eigenvalues -- 2.26761 2.28229 2.29653 2.30005 2.31755 Alpha virt. eigenvalues -- 2.32217 2.33698 2.34054 2.34853 2.35674 Alpha virt. eigenvalues -- 2.36923 2.37523 2.37776 2.38080 2.39916 Alpha virt. eigenvalues -- 2.40841 2.42903 2.43885 2.45284 2.48087 Alpha virt. eigenvalues -- 2.48698 2.50042 2.52341 2.52825 2.54148 Alpha virt. eigenvalues -- 2.55684 2.56020 2.57587 2.59049 2.61513 Alpha virt. eigenvalues -- 2.62613 2.63428 2.64766 2.66619 2.69345 Alpha virt. eigenvalues -- 2.70591 2.71690 2.72511 2.74686 2.75804 Alpha virt. eigenvalues -- 2.78837 2.79772 2.81127 2.81624 2.82956 Alpha virt. eigenvalues -- 2.85577 2.87958 2.88909 2.90693 2.92180 Alpha virt. eigenvalues -- 2.93418 2.95295 2.96966 2.98317 3.00985 Alpha virt. eigenvalues -- 3.02863 3.04150 3.04594 3.07904 3.08746 Alpha virt. eigenvalues -- 3.09866 3.13444 3.15421 3.16441 3.18349 Alpha virt. eigenvalues -- 3.19053 3.20941 3.22721 3.24382 3.26816 Alpha virt. eigenvalues -- 3.27357 3.27549 3.30884 3.31793 3.33132 Alpha virt. eigenvalues -- 3.33988 3.34556 3.36213 3.38135 3.39463 Alpha virt. eigenvalues -- 3.40518 3.41427 3.42022 3.42970 3.43278 Alpha virt. eigenvalues -- 3.44538 3.45393 3.46765 3.47466 3.49562 Alpha virt. eigenvalues -- 3.50263 3.50995 3.51266 3.52370 3.55308 Alpha virt. eigenvalues -- 3.55394 3.56807 3.57286 3.59489 3.59961 Alpha virt. eigenvalues -- 3.60989 3.63192 3.63646 3.64277 3.65427 Alpha virt. eigenvalues -- 3.65847 3.67040 3.68121 3.68921 3.70734 Alpha virt. eigenvalues -- 3.70866 3.71341 3.72351 3.73219 3.73957 Alpha virt. eigenvalues -- 3.75133 3.76843 3.77101 3.79398 3.80532 Alpha virt. eigenvalues -- 3.81440 3.82221 3.83329 3.83391 3.84788 Alpha virt. eigenvalues -- 3.86073 3.87405 3.89108 3.90682 3.91366 Alpha virt. eigenvalues -- 3.92157 3.93629 3.95118 3.96349 3.97083 Alpha virt. eigenvalues -- 3.98116 3.98728 4.01125 4.02548 4.03616 Alpha virt. eigenvalues -- 4.03889 4.05766 4.06355 4.06987 4.07637 Alpha virt. eigenvalues -- 4.08407 4.09533 4.10999 4.12138 4.13527 Alpha virt. eigenvalues -- 4.13709 4.16327 4.17048 4.17827 4.18284 Alpha virt. eigenvalues -- 4.19286 4.21707 4.22618 4.24461 4.25732 Alpha virt. eigenvalues -- 4.27585 4.27953 4.28607 4.29984 4.30815 Alpha virt. eigenvalues -- 4.31747 4.32421 4.34125 4.35372 4.36856 Alpha virt. eigenvalues -- 4.39756 4.41407 4.41685 4.43132 4.43911 Alpha virt. eigenvalues -- 4.46407 4.47967 4.48929 4.50016 4.51965 Alpha virt. eigenvalues -- 4.54253 4.55374 4.56927 4.57956 4.58834 Alpha virt. eigenvalues -- 4.60164 4.60935 4.62902 4.64496 4.65341 Alpha virt. eigenvalues -- 4.65367 4.66704 4.67386 4.69164 4.69991 Alpha virt. eigenvalues -- 4.71571 4.73225 4.73567 4.74694 4.75107 Alpha virt. eigenvalues -- 4.76899 4.78654 4.80706 4.81575 4.83616 Alpha virt. eigenvalues -- 4.84382 4.87758 4.88257 4.89129 4.90127 Alpha virt. eigenvalues -- 4.90917 4.92710 4.94285 4.95196 4.96432 Alpha virt. eigenvalues -- 4.96991 5.00248 5.00940 5.01809 5.03982 Alpha virt. eigenvalues -- 5.05536 5.05954 5.07723 5.09154 5.10308 Alpha virt. eigenvalues -- 5.11833 5.12623 5.14040 5.15127 5.16066 Alpha virt. eigenvalues -- 5.18125 5.18826 5.19230 5.21889 5.23316 Alpha virt. eigenvalues -- 5.24272 5.26247 5.27182 5.28969 5.30449 Alpha virt. eigenvalues -- 5.31378 5.32357 5.35037 5.37660 5.38683 Alpha virt. eigenvalues -- 5.39932 5.40547 5.41082 5.43430 5.43886 Alpha virt. eigenvalues -- 5.46334 5.47491 5.49699 5.52875 5.53323 Alpha virt. eigenvalues -- 5.57382 5.58404 5.60075 5.62192 5.62918 Alpha virt. eigenvalues -- 5.67516 5.73875 5.77414 5.79344 5.83550 Alpha virt. eigenvalues -- 5.86718 5.87951 5.91142 5.92500 5.93406 Alpha virt. eigenvalues -- 5.95232 5.95959 5.97292 5.97947 6.03492 Alpha virt. eigenvalues -- 6.04428 6.06096 6.07635 6.09876 6.12062 Alpha virt. eigenvalues -- 6.16338 6.24482 6.26450 6.30563 6.34311 Alpha virt. eigenvalues -- 6.39029 6.42133 6.51963 6.54115 6.54958 Alpha virt. eigenvalues -- 6.57402 6.60455 6.61124 6.62179 6.63755 Alpha virt. eigenvalues -- 6.66087 6.67235 6.68822 6.69478 6.71167 Alpha virt. eigenvalues -- 6.73156 6.74706 6.76800 6.77994 6.80573 Alpha virt. eigenvalues -- 6.82018 6.87417 6.89363 6.93191 6.94914 Alpha virt. eigenvalues -- 6.95897 6.97486 6.99774 7.02481 7.06694 Alpha virt. eigenvalues -- 7.08162 7.09781 7.11073 7.13217 7.16312 Alpha virt. eigenvalues -- 7.19351 7.28165 7.29852 7.33118 7.42021 Alpha virt. eigenvalues -- 7.46588 7.48442 7.50705 7.56610 7.61432 Alpha virt. eigenvalues -- 7.62375 7.73561 7.89968 7.99435 8.00553 Alpha virt. eigenvalues -- 8.18346 8.41886 8.49429 14.48011 15.40639 Alpha virt. eigenvalues -- 15.66789 16.01317 16.99388 17.42588 17.78284 Alpha virt. eigenvalues -- 18.09956 18.96378 19.66932 Beta occ. eigenvalues -- -19.35396 -19.32758 -19.31993 -19.29780 -10.38413 Beta occ. eigenvalues -- -10.37889 -10.31755 -10.29923 -10.29828 -10.29690 Beta occ. eigenvalues -- -1.25063 -1.21683 -1.04570 -0.97788 -0.90348 Beta occ. eigenvalues -- -0.87303 -0.81180 -0.79259 -0.73210 -0.68834 Beta occ. eigenvalues -- -0.61832 -0.60735 -0.58624 -0.55939 -0.55255 Beta occ. eigenvalues -- -0.54277 -0.52093 -0.50847 -0.50395 -0.49733 Beta occ. eigenvalues -- -0.48819 -0.48504 -0.47680 -0.46200 -0.45164 Beta occ. eigenvalues -- -0.44141 -0.42194 -0.41299 -0.36211 -0.33831 Beta virt. eigenvalues -- -0.06269 0.02544 0.03230 0.03683 0.04230 Beta virt. eigenvalues -- 0.05271 0.05347 0.05595 0.05846 0.06348 Beta virt. eigenvalues -- 0.07167 0.07789 0.07914 0.08129 0.08609 Beta virt. eigenvalues -- 0.09737 0.10537 0.11034 0.11199 0.11358 Beta virt. eigenvalues -- 0.11917 0.12020 0.12345 0.13203 0.13575 Beta virt. eigenvalues -- 0.14031 0.14519 0.14810 0.14975 0.15354 Beta virt. eigenvalues -- 0.16013 0.16420 0.16790 0.16858 0.17647 Beta virt. eigenvalues -- 0.17908 0.18510 0.18780 0.19630 0.19807 Beta virt. eigenvalues -- 0.20372 0.21253 0.21956 0.22320 0.22598 Beta virt. eigenvalues -- 0.23308 0.23655 0.24273 0.24425 0.24532 Beta virt. eigenvalues -- 0.24856 0.26085 0.26330 0.26845 0.27390 Beta virt. eigenvalues -- 0.27777 0.28053 0.28356 0.29232 0.29413 Beta virt. eigenvalues -- 0.29653 0.29790 0.30273 0.30918 0.31424 Beta virt. eigenvalues -- 0.31774 0.32494 0.32770 0.33675 0.33743 Beta virt. eigenvalues -- 0.34274 0.34573 0.35361 0.35710 0.35734 Beta virt. eigenvalues -- 0.36519 0.36908 0.37403 0.37676 0.37835 Beta virt. eigenvalues -- 0.38352 0.38631 0.38881 0.39730 0.40218 Beta virt. eigenvalues -- 0.40312 0.41243 0.41848 0.42169 0.42792 Beta virt. eigenvalues -- 0.43222 0.43591 0.43909 0.44285 0.44731 Beta virt. eigenvalues -- 0.45233 0.45389 0.46057 0.46530 0.46696 Beta virt. eigenvalues -- 0.47125 0.47428 0.48063 0.48389 0.49330 Beta virt. eigenvalues -- 0.49739 0.50011 0.50267 0.50656 0.51289 Beta virt. eigenvalues -- 0.52313 0.52709 0.52991 0.53125 0.53922 Beta virt. eigenvalues -- 0.54018 0.55196 0.55784 0.56678 0.56874 Beta virt. eigenvalues -- 0.57347 0.57953 0.58145 0.58577 0.58802 Beta virt. eigenvalues -- 0.59524 0.60152 0.60852 0.61158 0.61506 Beta virt. eigenvalues -- 0.61737 0.62643 0.63223 0.63760 0.63856 Beta virt. eigenvalues -- 0.64367 0.65559 0.65701 0.66334 0.66892 Beta virt. eigenvalues -- 0.67395 0.67893 0.69719 0.69829 0.70377 Beta virt. eigenvalues -- 0.71585 0.72495 0.73014 0.73075 0.74040 Beta virt. eigenvalues -- 0.74732 0.75741 0.76474 0.76850 0.77219 Beta virt. eigenvalues -- 0.77648 0.78541 0.78833 0.79622 0.80495 Beta virt. eigenvalues -- 0.80784 0.81469 0.81873 0.82003 0.82465 Beta virt. eigenvalues -- 0.83353 0.83448 0.84415 0.84624 0.85381 Beta virt. eigenvalues -- 0.85928 0.86494 0.87360 0.87864 0.88601 Beta virt. eigenvalues -- 0.89107 0.89763 0.90415 0.90929 0.91111 Beta virt. eigenvalues -- 0.91420 0.91769 0.92691 0.92870 0.94447 Beta virt. eigenvalues -- 0.94550 0.95527 0.95883 0.95954 0.97438 Beta virt. eigenvalues -- 0.97661 0.98179 0.98478 0.99319 0.99696 Beta virt. eigenvalues -- 1.00109 1.01285 1.02143 1.02699 1.02794 Beta virt. eigenvalues -- 1.03646 1.03950 1.04397 1.05445 1.05963 Beta virt. eigenvalues -- 1.06227 1.06499 1.06835 1.08384 1.08867 Beta virt. eigenvalues -- 1.09045 1.10897 1.11111 1.11640 1.11957 Beta virt. eigenvalues -- 1.12334 1.13479 1.13906 1.14271 1.15090 Beta virt. eigenvalues -- 1.15884 1.16775 1.17200 1.17687 1.17887 Beta virt. eigenvalues -- 1.18729 1.19597 1.20027 1.20751 1.20795 Beta virt. eigenvalues -- 1.21327 1.22730 1.23096 1.23591 1.24546 Beta virt. eigenvalues -- 1.25399 1.25520 1.26407 1.27962 1.28135 Beta virt. eigenvalues -- 1.29064 1.30247 1.30879 1.31162 1.32156 Beta virt. eigenvalues -- 1.32409 1.32942 1.34343 1.34889 1.35704 Beta virt. eigenvalues -- 1.36578 1.36847 1.38105 1.38381 1.39136 Beta virt. eigenvalues -- 1.40227 1.40485 1.40895 1.41437 1.42387 Beta virt. eigenvalues -- 1.42682 1.43696 1.44432 1.45994 1.46627 Beta virt. eigenvalues -- 1.47253 1.47626 1.48240 1.48447 1.49704 Beta virt. eigenvalues -- 1.50338 1.51522 1.52031 1.52345 1.52857 Beta virt. eigenvalues -- 1.53238 1.54743 1.55418 1.55571 1.55700 Beta virt. eigenvalues -- 1.56196 1.57920 1.58143 1.58503 1.58902 Beta virt. eigenvalues -- 1.59823 1.60409 1.61527 1.61688 1.62228 Beta virt. eigenvalues -- 1.62464 1.63450 1.63780 1.63981 1.64971 Beta virt. eigenvalues -- 1.65478 1.66745 1.67359 1.67983 1.68165 Beta virt. eigenvalues -- 1.68604 1.69063 1.69931 1.70456 1.72054 Beta virt. eigenvalues -- 1.72367 1.72509 1.73395 1.74433 1.75189 Beta virt. eigenvalues -- 1.75961 1.76860 1.77039 1.77489 1.78618 Beta virt. eigenvalues -- 1.79305 1.80090 1.81131 1.81589 1.82267 Beta virt. eigenvalues -- 1.83463 1.84108 1.84893 1.85524 1.86450 Beta virt. eigenvalues -- 1.87066 1.88253 1.89613 1.90274 1.91169 Beta virt. eigenvalues -- 1.91678 1.92485 1.93676 1.94652 1.95371 Beta virt. eigenvalues -- 1.96032 1.96391 1.97545 1.98616 1.98890 Beta virt. eigenvalues -- 1.99777 2.00449 2.01469 2.02585 2.03157 Beta virt. eigenvalues -- 2.03855 2.04321 2.06076 2.06763 2.08334 Beta virt. eigenvalues -- 2.09212 2.10443 2.10814 2.11547 2.12751 Beta virt. eigenvalues -- 2.13634 2.14616 2.15037 2.16119 2.17215 Beta virt. eigenvalues -- 2.17423 2.18466 2.19852 2.21077 2.21781 Beta virt. eigenvalues -- 2.22459 2.23213 2.24504 2.24885 2.25351 Beta virt. eigenvalues -- 2.25558 2.26882 2.28409 2.29767 2.30291 Beta virt. eigenvalues -- 2.31874 2.32385 2.33931 2.34207 2.34994 Beta virt. eigenvalues -- 2.35873 2.37187 2.37776 2.37922 2.38245 Beta virt. eigenvalues -- 2.40173 2.41021 2.43168 2.44043 2.45583 Beta virt. eigenvalues -- 2.48313 2.49055 2.50279 2.52541 2.53081 Beta virt. eigenvalues -- 2.54456 2.55923 2.56190 2.57877 2.59351 Beta virt. eigenvalues -- 2.61839 2.62820 2.63780 2.65066 2.66939 Beta virt. eigenvalues -- 2.69596 2.70803 2.71891 2.72826 2.74990 Beta virt. eigenvalues -- 2.76024 2.79096 2.79957 2.81445 2.81849 Beta virt. eigenvalues -- 2.83257 2.85829 2.88265 2.89151 2.90974 Beta virt. eigenvalues -- 2.92423 2.93708 2.95581 2.97229 2.98629 Beta virt. eigenvalues -- 3.01186 3.03165 3.04561 3.04927 3.08288 Beta virt. eigenvalues -- 3.09038 3.10111 3.13730 3.15657 3.16656 Beta virt. eigenvalues -- 3.18610 3.19295 3.21176 3.22929 3.24572 Beta virt. eigenvalues -- 3.27005 3.27555 3.27745 3.31142 3.32070 Beta virt. eigenvalues -- 3.33430 3.34211 3.34775 3.36596 3.38429 Beta virt. eigenvalues -- 3.39688 3.40730 3.41851 3.42205 3.43123 Beta virt. eigenvalues -- 3.43537 3.44767 3.45499 3.47042 3.47667 Beta virt. eigenvalues -- 3.49624 3.50430 3.51126 3.51479 3.52805 Beta virt. eigenvalues -- 3.55477 3.55642 3.57036 3.57453 3.59640 Beta virt. eigenvalues -- 3.60152 3.61423 3.63415 3.63807 3.64409 Beta virt. eigenvalues -- 3.65661 3.66144 3.67260 3.68258 3.69054 Beta virt. eigenvalues -- 3.70939 3.71018 3.71445 3.72447 3.73434 Beta virt. eigenvalues -- 3.74132 3.75300 3.77022 3.77350 3.79659 Beta virt. eigenvalues -- 3.80744 3.81635 3.82503 3.83520 3.83628 Beta virt. eigenvalues -- 3.84982 3.86414 3.87648 3.89388 3.90968 Beta virt. eigenvalues -- 3.91623 3.92373 3.93868 3.95351 3.96689 Beta virt. eigenvalues -- 3.97443 3.98333 3.98871 4.01445 4.02905 Beta virt. eigenvalues -- 4.03787 4.04054 4.06250 4.06658 4.07180 Beta virt. eigenvalues -- 4.07787 4.08579 4.09686 4.11156 4.12364 Beta virt. eigenvalues -- 4.13759 4.14022 4.16566 4.17350 4.17959 Beta virt. eigenvalues -- 4.18572 4.19495 4.21886 4.22829 4.24707 Beta virt. eigenvalues -- 4.25844 4.27778 4.28179 4.28971 4.30157 Beta virt. eigenvalues -- 4.31115 4.32040 4.32593 4.34308 4.35545 Beta virt. eigenvalues -- 4.37306 4.40025 4.41688 4.42056 4.43672 Beta virt. eigenvalues -- 4.44199 4.46632 4.48254 4.49173 4.50429 Beta virt. eigenvalues -- 4.52321 4.54471 4.55595 4.57087 4.58090 Beta virt. eigenvalues -- 4.58951 4.60426 4.61118 4.63097 4.64700 Beta virt. eigenvalues -- 4.65427 4.65530 4.66837 4.67598 4.69316 Beta virt. eigenvalues -- 4.70112 4.71943 4.73461 4.73810 4.74793 Beta virt. eigenvalues -- 4.75284 4.77262 4.78732 4.80819 4.81739 Beta virt. eigenvalues -- 4.83767 4.84518 4.87875 4.88480 4.89324 Beta virt. eigenvalues -- 4.90279 4.91245 4.92832 4.94539 4.95363 Beta virt. eigenvalues -- 4.96668 4.97240 5.00344 5.01032 5.01946 Beta virt. eigenvalues -- 5.04084 5.05658 5.06114 5.07900 5.09251 Beta virt. eigenvalues -- 5.10433 5.12018 5.12747 5.14225 5.15222 Beta virt. eigenvalues -- 5.16167 5.18404 5.19008 5.19403 5.21982 Beta virt. eigenvalues -- 5.23433 5.24441 5.26432 5.27386 5.29105 Beta virt. eigenvalues -- 5.30578 5.31577 5.32476 5.35177 5.37834 Beta virt. eigenvalues -- 5.38823 5.40034 5.40903 5.41244 5.43573 Beta virt. eigenvalues -- 5.44012 5.46534 5.47598 5.49896 5.53027 Beta virt. eigenvalues -- 5.53455 5.57449 5.58606 5.60197 5.62310 Beta virt. eigenvalues -- 5.63289 5.67818 5.74226 5.77692 5.79476 Beta virt. eigenvalues -- 5.83808 5.86844 5.88059 5.91284 5.92579 Beta virt. eigenvalues -- 5.93481 5.95395 5.96505 5.97564 5.98314 Beta virt. eigenvalues -- 6.03575 6.04553 6.06286 6.07902 6.10077 Beta virt. eigenvalues -- 6.12230 6.16547 6.24984 6.27328 6.31068 Beta virt. eigenvalues -- 6.35028 6.39550 6.42545 6.52117 6.54959 Beta virt. eigenvalues -- 6.55318 6.57605 6.60681 6.61797 6.62535 Beta virt. eigenvalues -- 6.63967 6.66632 6.67550 6.69757 6.70448 Beta virt. eigenvalues -- 6.71662 6.73603 6.74928 6.77318 6.78569 Beta virt. eigenvalues -- 6.81350 6.82817 6.88279 6.89890 6.93763 Beta virt. eigenvalues -- 6.95688 6.96419 6.98450 7.00428 7.03286 Beta virt. eigenvalues -- 7.07599 7.08817 7.10681 7.12289 7.14057 Beta virt. eigenvalues -- 7.17590 7.20372 7.29528 7.30999 7.34108 Beta virt. eigenvalues -- 7.42366 7.47403 7.48801 7.51712 7.57759 Beta virt. eigenvalues -- 7.61950 7.62973 7.74825 7.90688 8.00295 Beta virt. eigenvalues -- 8.01752 8.18689 8.42359 8.49699 14.49236 Beta virt. eigenvalues -- 15.40823 15.67376 16.01397 16.99598 17.42877 Beta virt. eigenvalues -- 17.78371 18.10094 18.96563 19.67183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.545117 0.432695 0.493256 0.572709 -0.950303 -0.378549 2 H 0.432695 0.433005 -0.036349 -0.007791 -0.131311 0.028892 3 H 0.493256 -0.036349 0.446031 0.006914 -0.142158 -0.096021 4 H 0.572709 -0.007791 0.006914 0.429560 -0.075094 -0.017656 5 C -0.950303 -0.131311 -0.142158 -0.075094 7.761196 -0.656011 6 C -0.378549 0.028892 -0.096021 -0.017656 -0.656011 7.933256 7 H 0.149056 0.010598 0.006919 0.006943 -0.112891 0.263080 8 C -0.129026 -0.015903 -0.012935 -0.002361 -0.074729 -0.789586 9 H -0.002876 -0.001407 -0.001594 0.000364 -0.019350 -0.265910 10 H -0.005961 0.000028 0.000997 -0.000520 -0.004987 -0.120798 11 C 0.022259 0.011926 0.001930 0.001049 -0.045953 0.099679 12 H -0.014628 -0.008792 -0.001839 0.000704 0.052854 -0.013056 13 H 0.005517 0.001621 0.000864 -0.000092 -0.019172 0.015603 14 H 0.001470 0.000482 -0.001523 0.000435 0.003733 0.005899 15 C -0.346501 -0.042810 0.020909 -0.084275 -0.758560 0.014463 16 H 0.032439 -0.001289 0.003550 0.004569 0.077374 -0.100006 17 H -0.060915 -0.013317 0.001748 -0.013663 -0.081744 -0.053209 18 H -0.053898 0.001385 0.000600 -0.031224 -0.255981 0.026640 19 O 0.048946 0.014948 0.015311 -0.008354 -0.854129 0.232451 20 O 0.004960 0.001582 0.001735 -0.000916 -0.088327 -0.147958 21 O 0.101370 -0.000174 0.052463 -0.003140 -0.022074 -0.557111 22 O -0.024291 -0.000721 -0.018384 0.002801 0.021623 -0.166390 23 H -0.043087 -0.004521 -0.019773 -0.002791 -0.017980 0.039200 7 8 9 10 11 12 1 C 0.149056 -0.129026 -0.002876 -0.005961 0.022259 -0.014628 2 H 0.010598 -0.015903 -0.001407 0.000028 0.011926 -0.008792 3 H 0.006919 -0.012935 -0.001594 0.000997 0.001930 -0.001839 4 H 0.006943 -0.002361 0.000364 -0.000520 0.001049 0.000704 5 C -0.112891 -0.074729 -0.019350 -0.004987 -0.045953 0.052854 6 C 0.263080 -0.789586 -0.265910 -0.120798 0.099679 -0.013056 7 H 0.782724 -0.307758 -0.075849 -0.016844 0.017763 -0.001489 8 C -0.307758 6.496955 0.544155 0.498717 -0.046104 0.018428 9 H -0.075849 0.544155 0.709280 -0.025556 -0.157854 0.006254 10 H -0.016844 0.498717 -0.025556 0.557760 -0.033188 -0.010553 11 C 0.017763 -0.046104 -0.157854 -0.033188 5.921943 0.284195 12 H -0.001489 0.018428 0.006254 -0.010553 0.284195 0.399448 13 H 0.002923 -0.063415 -0.028059 -0.015783 0.493051 -0.029722 14 H 0.002617 0.017958 -0.005316 0.001101 0.388052 0.009153 15 C -0.165594 0.119118 0.026284 0.023012 -0.042859 0.001599 16 H -0.006053 0.007203 0.000902 -0.017811 -0.000630 0.001422 17 H -0.033021 0.029147 0.008919 0.008425 -0.002305 0.003212 18 H -0.005510 0.003900 0.000683 0.003964 -0.003790 -0.001919 19 O 0.022002 0.008804 0.002591 0.006913 0.001654 -0.003198 20 O 0.067596 0.020260 0.002085 0.001724 0.000740 -0.000742 21 O -0.027858 0.048979 0.032164 -0.005427 0.000449 0.006875 22 O 0.051594 -0.000152 -0.003381 0.004647 -0.007206 -0.001217 23 H -0.042367 0.035846 0.002301 0.001685 0.000384 -0.000278 13 14 15 16 17 18 1 C 0.005517 0.001470 -0.346501 0.032439 -0.060915 -0.053898 2 H 0.001621 0.000482 -0.042810 -0.001289 -0.013317 0.001385 3 H 0.000864 -0.001523 0.020909 0.003550 0.001748 0.000600 4 H -0.000092 0.000435 -0.084275 0.004569 -0.013663 -0.031224 5 C -0.019172 0.003733 -0.758560 0.077374 -0.081744 -0.255981 6 C 0.015603 0.005899 0.014463 -0.100006 -0.053209 0.026640 7 H 0.002923 0.002617 -0.165594 -0.006053 -0.033021 -0.005510 8 C -0.063415 0.017958 0.119118 0.007203 0.029147 0.003900 9 H -0.028059 -0.005316 0.026284 0.000902 0.008919 0.000683 10 H -0.015783 0.001101 0.023012 -0.017811 0.008425 0.003964 11 C 0.493051 0.388052 -0.042859 -0.000630 -0.002305 -0.003790 12 H -0.029722 0.009153 0.001599 0.001422 0.003212 -0.001919 13 H 0.429491 -0.006679 -0.003572 -0.000546 -0.001418 0.000059 14 H -0.006679 0.358999 -0.003152 -0.000202 -0.000750 -0.000403 15 C -0.003572 -0.003152 7.332076 0.326092 0.443642 0.650667 16 H -0.000546 -0.000202 0.326092 0.429549 -0.033701 -0.063931 17 H -0.001418 -0.000750 0.443642 -0.033701 0.479143 0.006245 18 H 0.000059 -0.000403 0.650667 -0.063931 0.006245 0.594979 19 O 0.000093 -0.000918 0.071233 -0.016850 -0.005030 0.013169 20 O 0.000457 -0.000372 -0.036361 0.006847 -0.010992 -0.005718 21 O -0.005740 0.003013 -0.003071 0.003467 0.005273 -0.000743 22 O -0.000520 -0.000130 0.001253 -0.000523 -0.000015 -0.000129 23 H 0.000066 -0.000465 -0.000205 -0.003530 0.003048 0.001415 19 20 21 22 23 1 C 0.048946 0.004960 0.101370 -0.024291 -0.043087 2 H 0.014948 0.001582 -0.000174 -0.000721 -0.004521 3 H 0.015311 0.001735 0.052463 -0.018384 -0.019773 4 H -0.008354 -0.000916 -0.003140 0.002801 -0.002791 5 C -0.854129 -0.088327 -0.022074 0.021623 -0.017980 6 C 0.232451 -0.147958 -0.557111 -0.166390 0.039200 7 H 0.022002 0.067596 -0.027858 0.051594 -0.042367 8 C 0.008804 0.020260 0.048979 -0.000152 0.035846 9 H 0.002591 0.002085 0.032164 -0.003381 0.002301 10 H 0.006913 0.001724 -0.005427 0.004647 0.001685 11 C 0.001654 0.000740 0.000449 -0.007206 0.000384 12 H -0.003198 -0.000742 0.006875 -0.001217 -0.000278 13 H 0.000093 0.000457 -0.005740 -0.000520 0.000066 14 H -0.000918 -0.000372 0.003013 -0.000130 -0.000465 15 C 0.071233 -0.036361 -0.003071 0.001253 -0.000205 16 H -0.016850 0.006847 0.003467 -0.000523 -0.003530 17 H -0.005030 -0.010992 0.005273 -0.000015 0.003048 18 H 0.013169 -0.005718 -0.000743 -0.000129 0.001415 19 O 9.200163 -0.153503 0.046414 -0.031208 0.035744 20 O -0.153503 8.887656 0.018065 0.004293 0.021248 21 O 0.046414 0.018065 9.090283 -0.239131 0.023991 22 O -0.031208 0.004293 -0.239131 8.843721 0.082116 23 H 0.035744 0.021248 0.023991 0.082116 0.585779 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.059920 -0.004855 -0.010045 0.010349 -0.028792 -0.030726 2 H -0.004855 0.009461 0.004243 -0.003897 -0.003585 -0.002301 3 H -0.010045 0.004243 -0.005919 -0.001564 0.002730 0.011670 4 H 0.010349 -0.003897 -0.001564 0.003194 -0.002024 -0.003750 5 C -0.028792 -0.003585 0.002730 -0.002024 0.089030 -0.045416 6 C -0.030726 -0.002301 0.011670 -0.003750 -0.045416 1.008170 7 H -0.002621 0.000017 -0.000509 0.000089 -0.007195 0.057880 8 C 0.005035 -0.001822 -0.001812 0.000445 0.030675 -0.209983 9 H 0.000678 -0.000167 -0.000305 0.000100 0.005924 -0.076170 10 H 0.000742 0.000387 -0.000070 -0.000070 -0.005801 0.003659 11 C 0.001300 0.000607 -0.000086 -0.000016 -0.006387 0.024146 12 H -0.002032 0.000274 0.000043 -0.000173 0.001658 0.004851 13 H 0.000633 -0.000083 -0.000021 0.000042 -0.000113 -0.004003 14 H -0.000340 0.000079 0.000038 -0.000037 -0.000045 0.001232 15 C -0.007814 -0.001555 0.000069 -0.000389 0.003034 -0.000885 16 H 0.001928 0.000000 -0.000095 0.000059 -0.000399 -0.004077 17 H -0.002841 0.000274 0.000143 -0.000036 0.002735 0.002224 18 H 0.001299 -0.000177 0.000179 0.000263 -0.003818 -0.000481 19 O 0.005369 0.000981 -0.000117 0.000869 -0.005024 0.008193 20 O 0.008606 -0.000617 0.000291 -0.000012 0.018721 -0.135936 21 O -0.001566 0.003359 -0.000316 -0.000443 0.006461 -0.117432 22 O 0.004735 -0.000986 -0.001686 0.000503 -0.003306 -0.004921 23 H 0.000828 -0.000910 -0.000734 0.000376 0.002657 -0.009540 7 8 9 10 11 12 1 C -0.002621 0.005035 0.000678 0.000742 0.001300 -0.002032 2 H 0.000017 -0.001822 -0.000167 0.000387 0.000607 0.000274 3 H -0.000509 -0.001812 -0.000305 -0.000070 -0.000086 0.000043 4 H 0.000089 0.000445 0.000100 -0.000070 -0.000016 -0.000173 5 C -0.007195 0.030675 0.005924 -0.005801 -0.006387 0.001658 6 C 0.057880 -0.209983 -0.076170 0.003659 0.024146 0.004851 7 H -0.056159 -0.000141 -0.000713 0.003006 -0.001516 -0.000264 8 C -0.000141 0.083705 0.039670 -0.007863 -0.021538 -0.002813 9 H -0.000713 0.039670 0.027563 -0.003503 -0.005482 -0.001067 10 H 0.003006 -0.007863 -0.003503 0.001366 0.002269 -0.000380 11 C -0.001516 -0.021538 -0.005482 0.002269 0.040959 -0.000739 12 H -0.000264 -0.002813 -0.001067 -0.000380 -0.000739 0.001389 13 H -0.000014 0.002381 0.001211 0.000389 0.001475 -0.000712 14 H -0.000133 -0.000562 -0.000496 0.000368 -0.000501 0.000568 15 C -0.002497 0.002710 -0.000053 0.000536 0.000164 0.000106 16 H -0.000627 0.000710 0.000039 0.000232 0.000080 -0.000114 17 H -0.000081 -0.002001 0.000044 0.000731 0.000106 0.000413 18 H -0.000145 0.000884 -0.000045 0.000026 -0.000080 -0.000049 19 O 0.002152 -0.003411 -0.000550 0.000317 0.000826 -0.000020 20 O -0.057591 0.019894 0.004053 0.000513 -0.001715 -0.000391 21 O -0.003979 0.021586 0.011305 -0.000151 0.001031 -0.000098 22 O -0.000207 0.005059 0.000565 -0.000309 -0.000328 -0.000178 23 H -0.000910 0.003409 0.000597 -0.000128 -0.000217 -0.000044 13 14 15 16 17 18 1 C 0.000633 -0.000340 -0.007814 0.001928 -0.002841 0.001299 2 H -0.000083 0.000079 -0.001555 0.000000 0.000274 -0.000177 3 H -0.000021 0.000038 0.000069 -0.000095 0.000143 0.000179 4 H 0.000042 -0.000037 -0.000389 0.000059 -0.000036 0.000263 5 C -0.000113 -0.000045 0.003034 -0.000399 0.002735 -0.003818 6 C -0.004003 0.001232 -0.000885 -0.004077 0.002224 -0.000481 7 H -0.000014 -0.000133 -0.002497 -0.000627 -0.000081 -0.000145 8 C 0.002381 -0.000562 0.002710 0.000710 -0.002001 0.000884 9 H 0.001211 -0.000496 -0.000053 0.000039 0.000044 -0.000045 10 H 0.000389 0.000368 0.000536 0.000232 0.000731 0.000026 11 C 0.001475 -0.000501 0.000164 0.000080 0.000106 -0.000080 12 H -0.000712 0.000568 0.000106 -0.000114 0.000413 -0.000049 13 H 0.000556 -0.000767 0.000079 0.000087 -0.000280 0.000020 14 H -0.000767 -0.000830 0.000100 -0.000039 0.000161 -0.000029 15 C 0.000079 0.000100 0.006138 -0.000061 -0.001184 -0.000372 16 H 0.000087 -0.000039 -0.000061 0.001800 -0.000533 0.000289 17 H -0.000280 0.000161 -0.001184 -0.000533 0.000810 -0.000967 18 H 0.000020 -0.000029 -0.000372 0.000289 -0.000967 0.002223 19 O -0.000029 0.000065 -0.004974 0.000891 0.000110 -0.000543 20 O 0.000244 -0.000311 0.006659 -0.000055 0.000330 0.001482 21 O 0.000066 -0.000170 -0.000554 0.000491 0.000067 -0.000087 22 O 0.000074 0.000077 0.000391 0.000033 -0.000007 0.000027 23 H 0.000029 -0.000005 0.000471 -0.000040 -0.000046 0.000058 19 20 21 22 23 1 C 0.005369 0.008606 -0.001566 0.004735 0.000828 2 H 0.000981 -0.000617 0.003359 -0.000986 -0.000910 3 H -0.000117 0.000291 -0.000316 -0.001686 -0.000734 4 H 0.000869 -0.000012 -0.000443 0.000503 0.000376 5 C -0.005024 0.018721 0.006461 -0.003306 0.002657 6 C 0.008193 -0.135936 -0.117432 -0.004921 -0.009540 7 H 0.002152 -0.057591 -0.003979 -0.000207 -0.000910 8 C -0.003411 0.019894 0.021586 0.005059 0.003409 9 H -0.000550 0.004053 0.011305 0.000565 0.000597 10 H 0.000317 0.000513 -0.000151 -0.000309 -0.000128 11 C 0.000826 -0.001715 0.001031 -0.000328 -0.000217 12 H -0.000020 -0.000391 -0.000098 -0.000178 -0.000044 13 H -0.000029 0.000244 0.000066 0.000074 0.000029 14 H 0.000065 -0.000311 -0.000170 0.000077 -0.000005 15 C -0.004974 0.006659 -0.000554 0.000391 0.000471 16 H 0.000891 -0.000055 0.000491 0.000033 -0.000040 17 H 0.000110 0.000330 0.000067 -0.000007 -0.000046 18 H -0.000543 0.001482 -0.000087 0.000027 0.000058 19 O 0.014915 -0.020861 0.000413 -0.001705 -0.000953 20 O -0.020861 0.515346 0.013647 0.000490 0.001707 21 O 0.000413 0.013647 0.231611 -0.017228 -0.004760 22 O -0.001705 0.000490 -0.017228 0.039465 0.004822 23 H -0.000953 0.001707 -0.004760 0.004822 -0.000004 Mulliken charges and spin densities: 1 2 1 C -1.399759 0.009790 2 H 0.327222 -0.001273 3 H 0.277347 -0.003873 4 H 0.221830 0.003879 5 C 2.393973 0.051722 6 C 0.703098 0.476403 7 H 0.411421 -0.072157 8 C -0.407502 -0.035782 9 H 0.251174 0.003198 10 H 0.148454 -0.003733 11 C -0.905186 0.034357 12 H 0.303291 0.000231 13 H 0.224974 0.001265 14 H 0.226998 -0.001577 15 C -1.543389 0.000120 16 H 0.351655 0.000602 17 H 0.321278 0.000172 18 H 0.119540 -0.000043 19 O -0.647246 -0.003087 20 O -0.594357 0.374493 21 O -0.568340 0.143256 22 O -0.518651 0.025380 23 H 0.302174 -0.003338 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.573360 0.008522 5 C 2.393973 0.051722 6 C 0.703098 0.476403 8 C -0.007874 -0.036317 11 C -0.149924 0.034275 15 C -0.750915 0.000851 19 O -0.647246 -0.003087 20 O -0.182936 0.302336 21 O -0.568340 0.143256 22 O -0.216477 0.022041 APT charges: 1 1 C -2.308724 2 H 0.589547 3 H 0.465154 4 H 0.791328 5 C 1.735101 6 C 0.126006 7 H 0.652701 8 C -0.975009 9 H 0.638885 10 H 0.527898 11 C -2.156730 12 H 0.439472 13 H 0.965311 14 H 0.506059 15 C -2.508443 16 H 0.631826 17 H 0.646319 18 H 0.655802 19 O -0.259223 20 O -0.642521 21 O -0.206060 22 O -0.835913 23 H 0.521214 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.462696 5 C 1.735101 6 C 0.126006 8 C 0.191774 11 C -0.245889 15 C -0.574495 19 O -0.259223 20 O 0.010179 21 O -0.206060 22 O -0.314698 Electronic spatial extent (au): = 1452.2571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1463 Y= -2.6751 Z= 0.9421 Tot= 4.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4493 YY= -65.3480 ZZ= -61.1724 XY= -0.3585 XZ= -4.7865 YZ= -1.8614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1261 YY= -2.0248 ZZ= 2.1508 XY= -0.3585 XZ= -4.7865 YZ= -1.8614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9752 YYY= -6.8053 ZZZ= 0.3512 XYY= -4.1912 XXY= 6.9492 XXZ= 4.6143 XZZ= 0.8295 YZZ= 2.6801 YYZ= -2.1734 XYZ= 0.6785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -857.8203 YYYY= -626.8735 ZZZZ= -390.7873 XXXY= -10.1560 XXXZ= -17.5527 YYYX= 11.0096 YYYZ= -1.4387 ZZZX= -5.0996 ZZZY= 1.0626 XXYY= -236.9737 XXZZ= -214.8871 YYZZ= -163.0939 XXYZ= 0.2862 YYXZ= -0.1728 ZZXY= 2.0413 N-N= 6.252259151800D+02 E-N=-2.507466188216D+03 KE= 5.336437434591D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.677 1.137 105.462 3.719 3.962 107.064 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00324 3.63875 1.29840 1.21376 2 H(1) 0.00015 0.65053 0.23213 0.21699 3 H(1) -0.00020 -0.88473 -0.31570 -0.29512 4 H(1) 0.00210 9.37205 3.34418 3.12618 5 C(13) -0.01191 -13.38655 -4.77665 -4.46527 6 C(13) 0.04963 55.79504 19.90906 18.61122 7 H(1) -0.00995 -44.47073 -15.86826 -14.83384 8 C(13) -0.00921 -10.35323 -3.69429 -3.45347 9 H(1) 0.00354 15.83901 5.65175 5.28332 10 H(1) 0.00179 8.00987 2.85812 2.67180 11 C(13) 0.01875 21.08074 7.52213 7.03178 12 H(1) -0.00044 -1.96018 -0.69944 -0.65385 13 H(1) 0.00035 1.55612 0.55526 0.51907 14 H(1) -0.00047 -2.09404 -0.74721 -0.69850 15 C(13) -0.00035 -0.39258 -0.14008 -0.13095 16 H(1) -0.00015 -0.64885 -0.23153 -0.21643 17 H(1) 0.00029 1.31490 0.46919 0.43860 18 H(1) 0.00093 4.16829 1.48735 1.39039 19 O(17) 0.03926 -23.80137 -8.49292 -7.93928 20 O(17) 0.04192 -25.40971 -9.06682 -8.47577 21 O(17) 0.02515 -15.24824 -5.44095 -5.08627 22 O(17) 0.00756 -4.58544 -1.63620 -1.52954 23 H(1) -0.00072 -3.20303 -1.14292 -1.06842 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007963 -0.008126 0.016090 2 Atom -0.002639 -0.001967 0.004606 3 Atom -0.003793 -0.002903 0.006696 4 Atom -0.001673 -0.000971 0.002644 5 Atom 0.054700 -0.022655 -0.032045 6 Atom -0.092275 -0.264073 0.356347 7 Atom 0.114297 -0.081759 -0.032538 8 Atom 0.013793 -0.008295 -0.005498 9 Atom 0.008015 -0.005497 -0.002518 10 Atom 0.003721 -0.000723 -0.002999 11 Atom 0.019500 -0.021291 0.001790 12 Atom 0.001944 -0.000982 -0.000961 13 Atom 0.005108 -0.003438 -0.001670 14 Atom 0.004326 -0.002026 -0.002300 15 Atom -0.004347 0.009182 -0.004836 16 Atom -0.003099 0.008074 -0.004975 17 Atom -0.001948 0.005437 -0.003489 18 Atom -0.002483 0.004263 -0.001780 19 Atom -0.031385 0.157055 -0.125670 20 Atom 1.059545 -0.233178 -0.826367 21 Atom -0.386947 -0.400306 0.787253 22 Atom -0.044198 0.048508 -0.004311 23 Atom 0.005681 -0.001014 -0.004667 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000533 -0.005580 -0.003124 2 Atom -0.000558 0.002466 -0.004042 3 Atom 0.000873 -0.002825 -0.000462 4 Atom 0.001783 -0.001280 -0.002450 5 Atom 0.053940 -0.030469 -0.018823 6 Atom -0.082879 0.356289 -0.144702 7 Atom 0.040198 0.084930 0.012848 8 Atom -0.003713 0.004582 -0.000273 9 Atom 0.003200 -0.007491 -0.000630 10 Atom -0.007629 -0.005320 0.004044 11 Atom -0.002224 0.029615 -0.000911 12 Atom -0.002812 0.003218 -0.003834 13 Atom -0.001682 -0.000879 0.000472 14 Atom 0.000277 0.003994 0.002256 15 Atom 0.001620 0.002306 0.000567 16 Atom -0.001673 0.000707 0.001934 17 Atom -0.003085 0.000605 -0.001597 18 Atom 0.000781 0.000024 -0.002373 19 Atom 0.074252 0.001755 -0.003392 20 Atom 1.086292 0.047783 0.017592 21 Atom -0.015410 0.125236 -0.177109 22 Atom -0.074892 0.131362 -0.143166 23 Atom 0.001240 0.000336 0.008960 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0092 -1.238 -0.442 -0.413 0.9498 0.2069 0.2349 1 C(13) Bbb -0.0085 -1.138 -0.406 -0.380 -0.2291 0.9708 0.0714 Bcc 0.0177 2.376 0.848 0.793 -0.2132 -0.1216 0.9694 Baa -0.0042 -2.241 -0.800 -0.748 -0.4847 0.7355 0.4733 2 H(1) Bbb -0.0030 -1.575 -0.562 -0.525 0.8397 0.5429 0.0163 Bcc 0.0072 3.816 1.362 1.273 0.2449 -0.4053 0.8808 Baa -0.0048 -2.558 -0.913 -0.853 0.9066 -0.3672 0.2081 3 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 0.3416 0.9279 0.1490 Bcc 0.0075 3.975 1.418 1.326 -0.2478 -0.0640 0.9667 Baa -0.0032 -1.719 -0.614 -0.574 -0.6938 0.7057 0.1434 4 H(1) Bbb -0.0013 -0.687 -0.245 -0.229 0.6515 0.5302 0.5425 Bcc 0.0045 2.406 0.859 0.803 -0.3068 -0.4698 0.8277 Baa -0.0512 -6.868 -2.451 -2.291 -0.3699 0.8853 0.2818 5 C(13) Bbb -0.0414 -5.561 -1.984 -1.855 0.3689 -0.1384 0.9191 Bcc 0.0926 12.429 4.435 4.146 0.8527 0.4439 -0.2754 Baa -0.2976 -39.929 -14.248 -13.319 0.3403 0.9401 0.0226 6 C(13) Bbb -0.2882 -38.676 -13.800 -12.901 0.8117 -0.2815 -0.5118 Bcc 0.5858 78.605 28.048 26.220 0.4748 -0.1925 0.8588 Baa -0.0903 -48.185 -17.194 -16.073 -0.2547 0.9533 0.1625 7 H(1) Bbb -0.0701 -37.395 -13.343 -12.474 -0.3598 -0.2494 0.8991 Bcc 0.1604 85.580 30.537 28.546 0.8976 0.1706 0.4065 Baa -0.0090 -1.206 -0.430 -0.402 0.1931 0.9649 -0.1782 8 C(13) Bbb -0.0064 -0.860 -0.307 -0.287 -0.1787 0.2131 0.9605 Bcc 0.0154 2.066 0.737 0.689 0.9648 -0.1537 0.2135 Baa -0.0071 -3.813 -1.361 -1.272 0.4479 -0.6245 0.6398 9 H(1) Bbb -0.0053 -2.831 -1.010 -0.944 0.1687 0.7618 0.6255 Bcc 0.0125 6.644 2.371 2.216 0.8780 0.1722 -0.4466 Baa -0.0064 -3.441 -1.228 -1.148 0.5765 0.8145 -0.0658 10 H(1) Bbb -0.0059 -3.150 -1.124 -1.051 0.3613 -0.1818 0.9145 Bcc 0.0124 6.591 2.352 2.199 0.7329 -0.5510 -0.3991 Baa -0.0216 -2.903 -1.036 -0.968 0.2655 0.9163 -0.3000 11 C(13) Bbb -0.0200 -2.684 -0.958 -0.895 -0.5355 0.3989 0.7444 Bcc 0.0416 5.588 1.994 1.864 0.8017 -0.0370 0.5966 Baa -0.0048 -2.574 -0.918 -0.859 -0.0636 0.6813 0.7293 12 H(1) Bbb -0.0019 -0.998 -0.356 -0.333 0.7411 0.5216 -0.4227 Bcc 0.0067 3.572 1.275 1.192 0.6684 -0.5136 0.5381 Baa -0.0038 -2.028 -0.724 -0.677 0.1696 0.9747 -0.1458 13 H(1) Bbb -0.0018 -0.934 -0.333 -0.312 0.1550 0.1197 0.9806 Bcc 0.0056 2.963 1.057 0.988 0.9733 -0.1889 -0.1307 Baa -0.0053 -2.848 -1.016 -0.950 -0.3144 -0.5163 0.7966 14 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 -0.3479 0.8434 0.4094 Bcc 0.0064 3.406 1.215 1.136 0.8832 0.1485 0.4448 Baa -0.0069 -0.931 -0.332 -0.311 -0.6788 0.0424 0.7331 15 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 0.7233 -0.1334 0.6775 Bcc 0.0094 1.265 0.451 0.422 0.1265 0.9902 0.0599 Baa -0.0056 -3.004 -1.072 -1.002 -0.3701 -0.1740 0.9126 16 H(1) Bbb -0.0029 -1.565 -0.558 -0.522 0.9195 0.0718 0.3866 Bcc 0.0086 4.569 1.630 1.524 -0.1328 0.9821 0.1334 Baa -0.0038 -2.013 -0.718 -0.671 -0.0869 0.1419 0.9861 17 H(1) Bbb -0.0031 -1.636 -0.584 -0.546 0.9376 0.3463 0.0327 Bcc 0.0068 3.649 1.302 1.217 -0.3368 0.9273 -0.1632 Baa -0.0029 -1.523 -0.543 -0.508 -0.6733 0.2993 0.6761 18 H(1) Bbb -0.0023 -1.227 -0.438 -0.409 0.7332 0.1523 0.6627 Bcc 0.0052 2.749 0.981 0.917 0.0953 0.9419 -0.3220 Baa -0.1258 9.103 3.248 3.036 -0.0353 0.0212 0.9992 19 O(17) Bbb -0.0570 4.126 1.472 1.376 0.9442 -0.3269 0.0403 Bcc 0.1828 -13.229 -4.720 -4.413 0.3274 0.9448 -0.0085 Baa -0.8535 61.760 22.037 20.601 -0.4762 0.8253 0.3034 20 O(17) Bbb -0.8247 59.676 21.294 19.906 0.1334 -0.2732 0.9527 Bcc 1.6782 -121.436 -43.331 -40.507 0.8692 0.4941 0.0201 Baa -0.4265 30.858 11.011 10.293 -0.1058 0.9823 0.1543 21 O(17) Bbb -0.3998 28.927 10.322 9.649 0.9890 0.1201 -0.0864 Bcc 0.8262 -59.785 -21.333 -19.942 0.1034 -0.1434 0.9842 Baa -0.1677 12.133 4.329 4.047 -0.6179 0.2740 0.7370 22 O(17) Bbb -0.0725 5.246 1.872 1.750 0.6415 0.7177 0.2710 Bcc 0.2402 -17.378 -6.201 -5.797 -0.4547 0.6402 -0.6192 Baa -0.0120 -6.403 -2.285 -2.136 0.0297 -0.6338 0.7730 23 H(1) Bbb 0.0048 2.555 0.912 0.852 0.7903 -0.4586 -0.4064 Bcc 0.0072 3.848 1.373 1.283 0.6121 0.6229 0.4872 --------------------------------------------------------------------------------- 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 0.000874146 0.000064201 -0.001356084 2 1 -0.002856012 0.001112903 -0.001868343 3 1 0.000449385 -0.002923000 -0.001875056 4 1 0.002650724 0.002072534 -0.002224250 5 6 -0.007378210 0.002081170 -0.003881819 6 6 0.003157594 0.006264754 0.009224210 7 1 -0.011123015 -0.004066439 -0.001117040 8 6 -0.000694279 -0.000425772 0.000063407 9 1 -0.001440437 -0.002776430 0.002686769 10 1 -0.000032004 0.002868064 0.002324670 11 6 -0.001510168 0.000160516 -0.000431408 12 1 -0.000058279 0.002592809 -0.002331300 13 1 -0.004068692 0.000706793 0.001522018 14 1 -0.000809502 -0.003156852 -0.002247561 15 6 -0.000087934 0.000899697 0.000743660 16 1 0.000538625 0.001108836 0.003365052 17 1 -0.002901303 0.001909266 -0.000577373 18 1 0.002420472 0.002833837 -0.001350005 19 8 0.009646110 -0.000515216 -0.012575495 20 8 0.011501859 0.000830827 0.017319032 21 8 -0.013259182 -0.003106658 -0.001955258 22 8 0.007348776 -0.015200878 -0.004790518 23 1 0.007631327 0.006665039 0.001332694 ------------------------------------------------------------------- Cartesian Forces: Max 0.017319032 RMS 0.005111954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017498499 RMS 0.003683916 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 --- -0.07368 0.00152 0.00207 0.00287 0.00316 Eigenvalues --- 0.00573 0.00795 0.01869 0.02772 0.03130 Eigenvalues --- 0.03215 0.03553 0.03791 0.04327 0.04414 Eigenvalues --- 0.04442 0.04521 0.04578 0.04619 0.05900 Eigenvalues --- 0.06228 0.06687 0.07239 0.07599 0.09365 Eigenvalues --- 0.11037 0.11820 0.11950 0.12028 0.12398 Eigenvalues --- 0.13850 0.14123 0.14449 0.14756 0.15136 Eigenvalues --- 0.15866 0.16918 0.18338 0.19396 0.19838 Eigenvalues --- 0.21040 0.21769 0.23893 0.25139 0.26750 Eigenvalues --- 0.27604 0.29111 0.30782 0.31892 0.32698 Eigenvalues --- 0.32911 0.33076 0.33110 0.33232 0.33448 Eigenvalues --- 0.33526 0.33613 0.33782 0.34085 0.34184 Eigenvalues --- 0.34783 0.40332 0.59758 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.74125 0.59443 0.12093 -0.10715 0.09812 A19 R5 A39 D35 D12 1 0.08501 -0.06967 0.06151 -0.05712 -0.05517 RFO step: Lambda0=7.333403618D-04 Lambda=-5.38396714D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04567612 RMS(Int)= 0.00045828 Iteration 2 RMS(Cart)= 0.00059848 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06810 -0.00350 0.00000 -0.01103 -0.01103 2.05707 R2 2.06421 -0.00341 0.00000 -0.00961 -0.00961 2.05461 R3 2.07052 -0.00397 0.00000 -0.01132 -0.01132 2.05920 R4 2.88785 -0.00724 0.00000 -0.02001 -0.02001 2.86783 R5 2.97327 -0.00966 0.00000 -0.01138 -0.01128 2.96199 R6 2.89006 -0.00699 0.00000 -0.01783 -0.01783 2.87223 R7 2.76199 -0.01019 0.00000 -0.04362 -0.04363 2.71836 R8 2.54328 -0.00135 0.00000 -0.07741 -0.07740 2.46588 R9 2.86791 -0.00846 0.00000 -0.02072 -0.02072 2.84719 R10 2.60007 -0.01280 0.00000 -0.02311 -0.02311 2.57696 R11 2.40562 -0.01197 0.00000 0.04592 0.04587 2.45149 R12 2.07205 -0.00410 0.00000 -0.01199 -0.01199 2.06007 R13 2.06947 -0.00367 0.00000 -0.01150 -0.01150 2.05797 R14 2.91305 -0.00700 0.00000 -0.02238 -0.02238 2.89067 R15 2.07036 -0.00340 0.00000 -0.01000 -0.01000 2.06036 R16 2.07059 -0.00439 0.00000 -0.01273 -0.01273 2.05786 R17 2.06821 -0.00392 0.00000 -0.01107 -0.01107 2.05713 R18 2.06510 -0.00347 0.00000 -0.01008 -0.01008 2.05502 R19 2.06890 -0.00340 0.00000 -0.01094 -0.01094 2.05796 R20 2.06945 -0.00393 0.00000 -0.01122 -0.01122 2.05823 R21 2.71764 -0.01481 0.00000 -0.07694 -0.07700 2.64064 R22 2.74723 -0.01750 0.00000 -0.06809 -0.06809 2.67914 R23 1.87294 -0.01011 0.00000 -0.02685 -0.02685 1.84608 A1 1.89204 0.00077 0.00000 0.00087 0.00086 1.89290 A2 1.88653 0.00075 0.00000 0.00279 0.00279 1.88932 A3 1.91859 -0.00082 0.00000 -0.00371 -0.00371 1.91488 A4 1.89949 0.00083 0.00000 0.00253 0.00253 1.90202 A5 1.95766 -0.00079 0.00000 -0.00197 -0.00197 1.95568 A6 1.90809 -0.00066 0.00000 -0.00026 -0.00026 1.90782 A7 2.00917 -0.00108 0.00000 -0.00837 -0.00847 2.00070 A8 1.95643 0.00078 0.00000 -0.00197 -0.00211 1.95432 A9 1.85447 0.00025 0.00000 0.01192 0.01191 1.86638 A10 1.95674 -0.00050 0.00000 -0.00875 -0.00881 1.94793 A11 1.75836 0.00054 0.00000 0.00094 0.00106 1.75943 A12 1.91318 0.00006 0.00000 0.00929 0.00925 1.92243 A13 1.52492 -0.00137 0.00000 0.00377 0.00389 1.52881 A14 2.12441 -0.00112 0.00000 -0.02332 -0.02341 2.10100 A15 2.02486 0.00039 0.00000 0.00286 0.00271 2.02757 A16 1.99108 0.00117 0.00000 0.00478 0.00472 1.99580 A17 1.89275 0.00006 0.00000 0.01464 0.01454 1.90729 A18 1.87459 0.00074 0.00000 0.00292 0.00278 1.87737 A19 2.35441 -0.00255 0.00000 -0.02018 -0.02017 2.33424 A20 1.87237 0.00104 0.00000 0.00275 0.00278 1.87516 A21 1.88314 0.00132 0.00000 0.00472 0.00468 1.88782 A22 2.01341 -0.00440 0.00000 -0.01882 -0.01882 1.99459 A23 1.86208 -0.00046 0.00000 0.00235 0.00232 1.86440 A24 1.90622 0.00177 0.00000 0.00902 0.00901 1.91523 A25 1.92029 0.00097 0.00000 0.00141 0.00137 1.92167 A26 1.95146 -0.00094 0.00000 -0.00555 -0.00555 1.94591 A27 1.91692 -0.00016 0.00000 0.00534 0.00534 1.92226 A28 1.93866 -0.00044 0.00000 -0.00156 -0.00157 1.93709 A29 1.87898 0.00061 0.00000 0.00024 0.00025 1.87923 A30 1.88816 0.00051 0.00000 -0.00057 -0.00058 1.88758 A31 1.88749 0.00050 0.00000 0.00232 0.00231 1.88980 A32 1.94420 -0.00091 0.00000 -0.00376 -0.00377 1.94043 A33 1.94287 -0.00106 0.00000 -0.00493 -0.00494 1.93794 A34 1.89547 -0.00031 0.00000 -0.00053 -0.00053 1.89493 A35 1.90470 0.00081 0.00000 0.00162 0.00160 1.90630 A36 1.88704 0.00081 0.00000 0.00527 0.00527 1.89231 A37 1.88787 0.00075 0.00000 0.00282 0.00282 1.89068 A38 1.83234 0.00070 0.00000 0.00500 0.00488 1.83722 A39 1.61050 0.00277 0.00000 0.00692 0.00676 1.61726 A40 2.01756 -0.00666 0.00000 -0.00807 -0.00807 2.00950 A41 1.81952 -0.00267 0.00000 0.01097 0.01097 1.83049 D1 -1.27013 0.00050 0.00000 0.01559 0.01560 -1.25453 D2 0.99389 -0.00047 0.00000 -0.00651 -0.00650 0.98738 D3 3.08342 0.00021 0.00000 0.01126 0.01125 3.09467 D4 0.83626 0.00039 0.00000 0.01283 0.01284 0.84910 D5 3.10027 -0.00058 0.00000 -0.00927 -0.00926 3.09101 D6 -1.09338 0.00010 0.00000 0.00850 0.00849 -1.08488 D7 2.94486 0.00046 0.00000 0.01456 0.01456 2.95942 D8 -1.07431 -0.00050 0.00000 -0.00754 -0.00754 -1.08185 D9 1.01522 0.00018 0.00000 0.01023 0.01022 1.02544 D10 -2.57135 0.00022 0.00000 -0.01230 -0.01226 -2.58361 D11 1.67226 0.00002 0.00000 -0.01448 -0.01444 1.65782 D12 -0.66418 -0.00034 0.00000 0.00633 0.00635 -0.65783 D13 1.44798 0.00056 0.00000 0.00649 0.00648 1.45446 D14 -0.59160 0.00036 0.00000 0.00431 0.00430 -0.58730 D15 -2.92804 -0.00001 0.00000 0.02512 0.02509 -2.90295 D16 -0.58509 0.00040 0.00000 -0.00115 -0.00112 -0.58621 D17 -2.62467 0.00020 0.00000 -0.00332 -0.00330 -2.62797 D18 1.32207 -0.00017 0.00000 0.01748 0.01749 1.33956 D19 3.06255 0.00091 0.00000 0.01937 0.01936 3.08191 D20 -1.09037 0.00056 0.00000 0.01531 0.01532 -1.07505 D21 0.98620 0.00065 0.00000 0.01548 0.01549 1.00169 D22 -0.92977 -0.00035 0.00000 -0.00198 -0.00200 -0.93177 D23 1.20050 -0.00069 0.00000 -0.00604 -0.00605 1.19445 D24 -3.00612 -0.00060 0.00000 -0.00587 -0.00588 -3.01199 D25 1.00769 0.00007 0.00000 -0.00024 -0.00023 1.00746 D26 3.13796 -0.00027 0.00000 -0.00429 -0.00428 3.13368 D27 -1.06865 -0.00018 0.00000 -0.00412 -0.00411 -1.07277 D28 2.90056 -0.00046 0.00000 0.00229 0.00229 2.90286 D29 0.79996 0.00040 0.00000 0.00652 0.00656 0.80653 D30 -1.26514 0.00067 0.00000 0.01220 0.01228 -1.25286 D31 0.29680 0.00024 0.00000 -0.00721 -0.00715 0.28966 D32 2.45713 -0.00143 0.00000 -0.03031 -0.03032 2.42682 D33 -1.73802 0.00030 0.00000 -0.01325 -0.01322 -1.75124 D34 2.92665 -0.00024 0.00000 0.03423 0.03421 2.96087 D35 0.92627 -0.00087 0.00000 0.02783 0.02781 0.95408 D36 -1.22840 -0.00009 0.00000 0.03547 0.03547 -1.19294 D37 1.13693 0.00137 0.00000 0.03965 0.03963 1.17655 D38 -0.86346 0.00075 0.00000 0.03325 0.03322 -0.83024 D39 -3.01813 0.00153 0.00000 0.04089 0.04088 -2.97725 D40 -0.96131 0.00005 0.00000 0.01618 0.01621 -0.94510 D41 -2.96169 -0.00058 0.00000 0.00977 0.00980 -2.95189 D42 1.16682 0.00020 0.00000 0.01742 0.01746 1.18428 D43 -0.88859 0.00139 0.00000 -0.00825 -0.00837 -0.89696 D44 0.79144 -0.00004 0.00000 0.00503 0.00506 0.79650 D45 2.95100 0.00187 0.00000 0.02139 0.02149 2.97249 D46 0.16436 -0.00034 0.00000 0.00767 0.00767 0.17203 D47 1.09088 -0.00024 0.00000 0.00450 0.00453 1.09540 D48 -3.10754 -0.00018 0.00000 0.00479 0.00481 -3.10273 D49 -1.02030 0.00006 0.00000 0.01014 0.01016 -1.01014 D50 -3.08246 -0.00056 0.00000 0.00196 0.00195 -3.08050 D51 -0.99769 -0.00051 0.00000 0.00226 0.00223 -0.99546 D52 1.08955 -0.00027 0.00000 0.00761 0.00758 1.09714 D53 -1.04406 0.00046 0.00000 0.01088 0.01089 -1.03317 D54 1.04071 0.00052 0.00000 0.01117 0.01117 1.05188 D55 3.12795 0.00076 0.00000 0.01653 0.01652 -3.13871 D56 -0.58080 -0.00023 0.00000 -0.00879 -0.00875 -0.58956 D57 0.16629 0.00077 0.00000 0.02995 0.02995 0.19624 Item Value Threshold Converged? Maximum Force 0.017498 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.200137 0.001800 NO RMS Displacement 0.045824 0.001200 NO Predicted change in Energy=-2.410388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382415 -0.616343 1.832859 2 1 0 0.601472 -0.947163 2.160695 3 1 0 -0.541103 0.398218 2.190069 4 1 0 -1.129429 -1.270809 2.281246 5 6 0 -0.476336 -0.709358 0.321035 6 6 0 0.360920 0.366192 -0.452917 7 1 0 -0.556607 0.333372 -1.380173 8 6 0 1.749441 0.044309 -0.941231 9 1 0 2.060240 0.855317 -1.600075 10 1 0 1.694234 -0.855052 -1.552863 11 6 0 2.781101 -0.140139 0.173023 12 1 0 2.529686 -0.985307 0.814288 13 1 0 3.764489 -0.330437 -0.254294 14 1 0 2.845937 0.750449 0.795659 15 6 0 -0.184642 -2.113796 -0.181584 16 1 0 -0.313890 -2.180124 -1.259306 17 1 0 0.828030 -2.419259 0.077569 18 1 0 -0.882148 -2.803492 0.291802 19 8 0 -1.813589 -0.321548 -0.040384 20 8 0 -1.774932 -0.110386 -1.421163 21 8 0 0.397701 1.612098 0.100216 22 8 0 -0.867311 2.166572 0.420048 23 1 0 -1.496753 1.425213 0.327664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088555 0.000000 3 H 1.087251 1.765330 0.000000 4 H 1.089682 1.765021 1.772031 0.000000 5 C 1.517593 2.145360 2.173524 2.141072 0.000000 6 C 2.596670 2.934916 2.792856 3.518034 1.567420 7 H 3.354979 3.939374 3.570864 4.038257 1.996957 8 C 3.560456 3.452940 3.895751 4.516834 2.667473 9 H 4.462890 4.418182 4.619644 5.455187 3.545855 10 H 3.979016 3.872096 4.536183 4.779783 2.871253 11 C 3.604117 3.058253 3.923689 4.584241 3.310108 12 H 3.107081 2.352079 3.638222 3.952544 3.058695 13 H 4.651319 4.027059 5.004395 5.591395 4.296415 14 H 3.655976 3.127752 3.679739 4.700637 3.659754 15 C 2.517828 2.732265 3.473041 2.769256 1.519920 16 H 3.465774 3.748931 4.312500 3.745326 2.164952 17 H 2.792262 2.560822 3.778274 3.163349 2.164349 18 H 2.721803 3.023217 3.737737 2.523520 2.133292 19 O 2.375753 3.326960 2.666871 2.599835 1.438494 20 O 3.575438 4.379178 3.849936 3.933331 2.253968 21 O 2.928580 3.291947 2.592747 3.924305 2.490353 22 O 3.158445 3.857787 2.523184 3.917698 2.904072 23 H 2.770436 3.659333 2.331638 3.349619 2.365944 6 7 8 9 10 6 C 0.000000 7 H 1.304890 0.000000 8 C 1.506668 2.365182 0.000000 9 H 2.107819 2.677437 1.090140 0.000000 10 H 2.116375 2.551168 1.089032 1.749728 0.000000 11 C 2.550577 3.711728 1.529675 2.157418 2.161264 12 H 2.852351 4.009960 2.179619 3.072040 2.513633 13 H 3.479802 4.514434 2.161651 2.474188 2.499491 14 H 2.807473 4.060235 2.172032 2.523462 3.069138 15 C 2.553742 2.750201 2.995856 3.983370 2.644810 16 H 2.754878 2.528079 3.050673 3.868658 2.423748 17 H 2.873733 3.408696 2.820659 3.880164 2.419786 18 H 3.485214 3.569509 4.068857 5.061988 3.719806 19 O 2.317684 1.950374 3.693313 4.338686 3.857077 20 O 2.393009 1.297273 3.560263 3.958931 3.550632 21 O 1.363668 2.176555 2.317278 2.495545 3.240447 22 O 2.347762 2.588040 3.633795 3.790889 4.425392 23 H 2.276353 2.234435 3.748969 4.085726 4.349528 11 12 13 14 15 11 C 0.000000 12 H 1.090293 0.000000 13 H 1.088975 1.759392 0.000000 14 H 1.088589 1.764429 1.764782 0.000000 15 C 3.580041 3.103679 4.333738 4.282909 0.000000 16 H 3.973924 3.716626 4.589615 4.774478 1.087470 17 H 3.002996 2.344058 3.618853 3.825526 1.089023 18 H 4.530667 3.901205 5.292018 5.175228 1.089169 19 O 4.603219 4.476056 5.582185 4.853795 2.426017 20 O 4.826981 4.928739 5.665262 5.196900 2.842399 21 O 2.959093 3.435371 3.903125 2.686995 3.781642 22 O 4.323522 4.650737 5.305031 3.991829 4.376019 23 H 4.557880 4.718011 5.576885 4.419647 3.808616 16 17 18 19 20 16 H 0.000000 17 H 1.774374 0.000000 18 H 1.765628 1.765854 0.000000 19 O 2.681263 3.375271 2.671700 0.000000 20 O 2.538633 3.788470 3.314232 1.397367 0.000000 21 O 4.090917 4.054322 4.601320 2.940842 3.162574 22 O 4.692575 4.901154 4.971740 2.701514 3.065676 23 H 4.112918 4.499681 4.273286 1.813014 2.343896 21 22 23 21 O 0.000000 22 O 1.417740 0.000000 23 H 1.917189 0.976905 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 -0.359710 -0.610446 1.839986 2 1 0 0.631544 -0.924635 2.161935 3 1 0 -0.531332 0.403179 2.193859 4 1 0 -1.093238 -1.274245 2.296838 5 6 0 -0.463366 -0.711777 0.329332 6 6 0 0.351510 0.372953 -0.455617 7 1 0 -0.572236 0.321837 -1.375845 8 6 0 1.741167 0.070189 -0.952845 9 1 0 2.034579 0.882860 -1.617587 10 1 0 1.695273 -0.832690 -1.560047 11 6 0 2.783751 -0.093331 0.154487 12 1 0 2.550109 -0.939326 0.801358 13 1 0 3.766762 -0.270465 -0.279308 14 1 0 2.839489 0.800974 0.772660 15 6 0 -0.153837 -2.113850 -0.169206 16 1 0 -0.290015 -2.187062 -1.245629 17 1 0 0.865300 -2.402557 0.083736 18 1 0 -0.837137 -2.812002 0.312431 19 8 0 -1.809059 -0.346179 -0.023816 20 8 0 -1.783864 -0.140742 -1.405769 21 8 0 0.373219 1.621784 0.091686 22 8 0 -0.897769 2.158237 0.418484 23 1 0 -1.516404 1.406896 0.334095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5495795 1.2309101 0.9983486 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 632.8175386096 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 = 632.8003321797 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-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-ts052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.004174 -0.005064 -0.008262 Ang= 1.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -537.132851631 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000079049 -0.000050944 0.000178670 2 1 -0.000093043 0.000070460 0.000011898 3 1 -0.000007323 -0.000040155 0.000028548 4 1 0.000020139 -0.000040500 0.000027797 5 6 0.000668235 -0.000171165 0.000671219 6 6 0.000280794 -0.000096204 -0.000494182 7 1 -0.000159690 0.000063420 0.000014194 8 6 0.000152427 -0.000239408 0.000053083 9 1 0.000096931 0.000097358 0.000149767 10 1 -0.000076093 0.000075932 -0.000120008 11 6 0.000197393 -0.000172492 0.000009607 12 1 0.000244592 0.000175417 -0.000070786 13 1 0.000037020 0.000053184 -0.000002647 14 1 -0.000069473 -0.000028651 0.000055122 15 6 0.000006109 -0.000186330 -0.000021832 16 1 0.000054261 -0.000005697 0.000010072 17 1 -0.000186366 -0.000081993 -0.000062560 18 1 -0.000021656 -0.000012769 0.000000440 19 8 -0.000420448 0.000177918 0.000678196 20 8 -0.000736787 -0.000147368 -0.001483779 21 8 0.001782226 -0.000284944 0.000024007 22 8 -0.001471070 0.000888401 0.000241649 23 1 -0.000377226 -0.000043469 0.000101526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782226 RMS 0.000410361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054607 RMS 0.000295293 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 --- -0.07518 0.00134 0.00188 0.00283 0.00311 Eigenvalues --- 0.00555 0.00793 0.01869 0.02768 0.03131 Eigenvalues --- 0.03204 0.03597 0.03805 0.04327 0.04414 Eigenvalues --- 0.04442 0.04523 0.04578 0.04619 0.05930 Eigenvalues --- 0.06237 0.06686 0.07238 0.07602 0.09364 Eigenvalues --- 0.11039 0.11823 0.11949 0.12029 0.12398 Eigenvalues --- 0.13871 0.14130 0.14468 0.14760 0.15137 Eigenvalues --- 0.15867 0.16916 0.18471 0.19531 0.20027 Eigenvalues --- 0.21084 0.21797 0.24046 0.25309 0.26773 Eigenvalues --- 0.27610 0.29114 0.30978 0.32515 0.32698 Eigenvalues --- 0.32927 0.33076 0.33110 0.33256 0.33449 Eigenvalues --- 0.33545 0.33614 0.33777 0.34083 0.34189 Eigenvalues --- 0.34775 0.40327 0.60042 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.74108 0.59158 0.12047 -0.10855 0.10122 A19 R5 A39 D35 D34 1 0.08273 -0.07385 0.06719 -0.06277 -0.05635 RFO step: Lambda0=1.317329296D-07 Lambda=-8.08080098D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02076866 RMS(Int)= 0.00034074 Iteration 2 RMS(Cart)= 0.00037261 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 -0.00010 0.00000 -0.00028 -0.00028 2.05679 R2 2.05461 -0.00003 0.00000 0.00007 0.00007 2.05467 R3 2.05920 0.00002 0.00000 -0.00009 -0.00009 2.05911 R4 2.86783 0.00024 0.00000 -0.00018 -0.00018 2.86766 R5 2.96199 0.00053 0.00000 0.00174 0.00174 2.96374 R6 2.87223 0.00026 0.00000 0.00057 0.00057 2.87281 R7 2.71836 0.00075 0.00000 0.00287 0.00287 2.72123 R8 2.46588 0.00073 0.00000 0.00607 0.00608 2.47196 R9 2.84719 0.00052 0.00000 0.00146 0.00146 2.84865 R10 2.57696 0.00066 0.00000 0.00135 0.00135 2.57831 R11 2.45149 0.00053 0.00000 0.00038 0.00038 2.45187 R12 2.06007 0.00001 0.00000 -0.00004 -0.00004 2.06002 R13 2.05797 0.00001 0.00000 0.00023 0.00023 2.05821 R14 2.89067 0.00028 0.00000 0.00082 0.00082 2.89149 R15 2.06036 -0.00023 0.00000 -0.00087 -0.00087 2.05949 R16 2.05786 0.00002 0.00000 -0.00003 -0.00003 2.05784 R17 2.05713 0.00000 0.00000 0.00024 0.00024 2.05738 R18 2.05502 -0.00002 0.00000 -0.00020 -0.00020 2.05482 R19 2.05796 -0.00017 0.00000 -0.00057 -0.00057 2.05739 R20 2.05823 0.00002 0.00000 -0.00001 -0.00001 2.05822 R21 2.64064 0.00108 0.00000 0.00395 0.00395 2.64459 R22 2.67914 0.00205 0.00000 0.00872 0.00872 2.68787 R23 1.84608 0.00026 0.00000 0.00099 0.00099 1.84708 A1 1.89290 -0.00005 0.00000 -0.00110 -0.00110 1.89180 A2 1.88932 -0.00004 0.00000 0.00047 0.00047 1.88979 A3 1.91488 0.00006 0.00000 -0.00040 -0.00040 1.91448 A4 1.90202 -0.00002 0.00000 0.00051 0.00051 1.90253 A5 1.95568 0.00004 0.00000 -0.00081 -0.00081 1.95487 A6 1.90782 0.00001 0.00000 0.00136 0.00136 1.90919 A7 2.00070 0.00000 0.00000 -0.00114 -0.00114 1.99956 A8 1.95432 -0.00008 0.00000 0.00151 0.00151 1.95582 A9 1.86638 0.00013 0.00000 0.00092 0.00092 1.86730 A10 1.94793 0.00018 0.00000 0.00064 0.00064 1.94857 A11 1.75943 -0.00010 0.00000 -0.00062 -0.00062 1.75881 A12 1.92243 -0.00014 0.00000 -0.00162 -0.00162 1.92081 A13 1.52881 -0.00006 0.00000 -0.00150 -0.00150 1.52731 A14 2.10100 0.00029 0.00000 0.00026 0.00026 2.10126 A15 2.02757 -0.00007 0.00000 -0.00249 -0.00250 2.02508 A16 1.99580 -0.00001 0.00000 0.00437 0.00437 2.00017 A17 1.90729 0.00006 0.00000 0.00136 0.00136 1.90865 A18 1.87737 -0.00019 0.00000 -0.00114 -0.00115 1.87623 A19 2.33424 0.00043 0.00000 0.00206 0.00205 2.33629 A20 1.87516 -0.00023 0.00000 -0.00347 -0.00347 1.87169 A21 1.88782 -0.00020 0.00000 0.00048 0.00047 1.88829 A22 1.99459 0.00067 0.00000 0.00409 0.00409 1.99868 A23 1.86440 0.00012 0.00000 0.00064 0.00064 1.86504 A24 1.91523 -0.00032 0.00000 -0.00401 -0.00401 1.91122 A25 1.92167 -0.00008 0.00000 0.00200 0.00199 1.92366 A26 1.94591 0.00028 0.00000 0.00312 0.00312 1.94903 A27 1.92226 -0.00003 0.00000 -0.00086 -0.00086 1.92140 A28 1.93709 -0.00006 0.00000 -0.00100 -0.00100 1.93609 A29 1.87923 -0.00011 0.00000 -0.00056 -0.00056 1.87867 A30 1.88758 -0.00011 0.00000 -0.00019 -0.00019 1.88738 A31 1.88980 0.00001 0.00000 -0.00058 -0.00058 1.88922 A32 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A33 1.93794 0.00019 0.00000 0.00121 0.00121 1.93915 A34 1.89493 -0.00004 0.00000 -0.00042 -0.00042 1.89451 A35 1.90630 -0.00008 0.00000 -0.00072 -0.00072 1.90558 A36 1.89231 0.00000 0.00000 -0.00015 -0.00015 1.89215 A37 1.89068 -0.00007 0.00000 0.00005 0.00005 1.89073 A38 1.83722 0.00020 0.00000 -0.00053 -0.00054 1.83669 A39 1.61726 -0.00050 0.00000 -0.00312 -0.00313 1.61413 A40 2.00950 0.00049 0.00000 -0.00116 -0.00116 2.00834 A41 1.83049 0.00052 0.00000 -0.00083 -0.00083 1.82966 D1 -1.25453 -0.00006 0.00000 0.02532 0.02532 -1.22921 D2 0.98738 0.00012 0.00000 0.02658 0.02658 1.01397 D3 3.09467 -0.00001 0.00000 0.02608 0.02608 3.12075 D4 0.84910 -0.00006 0.00000 0.02313 0.02312 0.87222 D5 3.09101 0.00012 0.00000 0.02439 0.02439 3.11540 D6 -1.08488 -0.00001 0.00000 0.02389 0.02389 -1.06100 D7 2.95942 -0.00005 0.00000 0.02417 0.02417 2.98359 D8 -1.08185 0.00013 0.00000 0.02543 0.02543 -1.05642 D9 1.02544 -0.00001 0.00000 0.02493 0.02493 1.05037 D10 -2.58361 0.00000 0.00000 -0.00010 -0.00010 -2.58371 D11 1.65782 -0.00003 0.00000 -0.00439 -0.00439 1.65343 D12 -0.65783 0.00003 0.00000 0.00032 0.00032 -0.65751 D13 1.45446 -0.00005 0.00000 -0.00180 -0.00180 1.45266 D14 -0.58730 -0.00007 0.00000 -0.00609 -0.00609 -0.59339 D15 -2.90295 -0.00002 0.00000 -0.00138 -0.00138 -2.90433 D16 -0.58621 0.00009 0.00000 0.00014 0.00014 -0.58607 D17 -2.62797 0.00006 0.00000 -0.00415 -0.00415 -2.63212 D18 1.33956 0.00012 0.00000 0.00056 0.00056 1.34012 D19 3.08191 -0.00001 0.00000 0.01060 0.01060 3.09251 D20 -1.07505 0.00000 0.00000 0.01052 0.01052 -1.06453 D21 1.00169 0.00001 0.00000 0.01104 0.01104 1.01273 D22 -0.93177 0.00007 0.00000 0.01087 0.01087 -0.92090 D23 1.19445 0.00009 0.00000 0.01079 0.01079 1.20525 D24 -3.01199 0.00009 0.00000 0.01132 0.01132 -3.00068 D25 1.00746 -0.00003 0.00000 0.00956 0.00956 1.01702 D26 3.13368 -0.00001 0.00000 0.00948 0.00948 -3.14002 D27 -1.07277 -0.00001 0.00000 0.01000 0.01000 -1.06276 D28 2.90286 0.00012 0.00000 0.00383 0.00383 2.90669 D29 0.80653 0.00011 0.00000 0.00503 0.00503 0.81156 D30 -1.25286 0.00002 0.00000 0.00529 0.00528 -1.24758 D31 0.28966 -0.00009 0.00000 -0.00543 -0.00543 0.28423 D32 2.42682 0.00020 0.00000 -0.00486 -0.00486 2.42196 D33 -1.75124 -0.00001 0.00000 -0.00239 -0.00239 -1.75363 D34 2.96087 0.00009 0.00000 0.03090 0.03090 2.99177 D35 0.95408 0.00016 0.00000 0.03167 0.03167 0.98575 D36 -1.19294 -0.00005 0.00000 0.02592 0.02592 -1.16702 D37 1.17655 0.00000 0.00000 0.02965 0.02965 1.20620 D38 -0.83024 0.00008 0.00000 0.03042 0.03042 -0.79981 D39 -2.97725 -0.00013 0.00000 0.02467 0.02467 -2.95258 D40 -0.94510 0.00006 0.00000 0.02591 0.02591 -0.91919 D41 -2.95189 0.00014 0.00000 0.02668 0.02668 -2.92521 D42 1.18428 -0.00007 0.00000 0.02093 0.02093 1.20521 D43 -0.89696 -0.00004 0.00000 -0.01448 -0.01447 -0.91143 D44 0.79650 -0.00011 0.00000 -0.01656 -0.01656 0.77994 D45 2.97249 -0.00020 0.00000 -0.01106 -0.01107 2.96142 D46 0.17203 0.00012 0.00000 0.00820 0.00820 0.18024 D47 1.09540 0.00012 0.00000 0.03330 0.03331 1.12871 D48 -3.10273 0.00014 0.00000 0.03404 0.03405 -3.06869 D49 -1.01014 0.00011 0.00000 0.03211 0.03212 -0.97802 D50 -3.08050 0.00005 0.00000 0.02866 0.02866 -3.05184 D51 -0.99546 0.00008 0.00000 0.02940 0.02940 -0.96606 D52 1.09714 0.00004 0.00000 0.02747 0.02747 1.12461 D53 -1.03317 -0.00004 0.00000 0.02823 0.02823 -1.00494 D54 1.05188 -0.00002 0.00000 0.02897 0.02897 1.08085 D55 -3.13871 -0.00005 0.00000 0.02704 0.02704 -3.11167 D56 -0.58956 -0.00006 0.00000 -0.00593 -0.00592 -0.59548 D57 0.19624 0.00010 0.00000 0.02627 0.02627 0.22251 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.094898 0.001800 NO RMS Displacement 0.020770 0.001200 NO Predicted change in Energy=-4.128346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377213 -0.606713 1.834691 2 1 0 0.616548 -0.909866 2.158982 3 1 0 -0.559861 0.404959 2.188738 4 1 0 -1.104759 -1.278541 2.289249 5 6 0 -0.474603 -0.706589 0.323618 6 6 0 0.359824 0.368398 -0.456018 7 1 0 -0.562413 0.329078 -1.382880 8 6 0 1.751006 0.049448 -0.941053 9 1 0 2.068216 0.875095 -1.578265 10 1 0 1.695906 -0.835070 -1.574180 11 6 0 2.779085 -0.160595 0.172577 12 1 0 2.543384 -1.035525 0.778117 13 1 0 3.768662 -0.312585 -0.255756 14 1 0 2.821934 0.705586 0.830756 15 6 0 -0.183509 -2.112689 -0.175607 16 1 0 -0.305274 -2.179727 -1.254050 17 1 0 0.825919 -2.421974 0.090320 18 1 0 -0.886918 -2.799391 0.293365 19 8 0 -1.814264 -0.321658 -0.038012 20 8 0 -1.778358 -0.121850 -1.422668 21 8 0 0.393607 1.615795 0.095702 22 8 0 -0.878388 2.174891 0.399907 23 1 0 -1.504436 1.428050 0.324650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088406 0.000000 3 H 1.087286 1.764537 0.000000 4 H 1.089632 1.765160 1.772340 0.000000 5 C 1.517499 2.144876 2.172897 2.141946 0.000000 6 C 2.596424 2.922001 2.800338 3.520497 1.568342 7 H 3.356005 3.933156 3.572424 4.045133 1.998111 8 C 3.558738 3.437658 3.906671 4.511518 2.669141 9 H 4.452431 4.388672 4.617155 5.446428 3.547507 10 H 3.996295 3.886786 4.559135 4.792335 2.886045 11 C 3.594977 3.030475 3.941233 4.562274 3.302636 12 H 3.135301 2.373873 3.700672 3.956200 3.069693 13 H 4.652393 4.015411 5.022602 5.582146 4.300722 14 H 3.600633 3.039341 3.656642 4.634963 3.621958 15 C 2.519282 2.745392 3.474236 2.760438 1.520223 16 H 3.466969 3.756473 4.312564 3.742497 2.165143 17 H 2.790256 2.570927 3.783556 3.141694 2.165256 18 H 2.728245 3.051432 3.737280 2.518728 2.133246 19 O 2.377686 3.328907 2.657050 2.614415 1.440014 20 O 3.578923 4.380041 3.847664 3.945883 2.256371 21 O 2.925370 3.268913 2.599235 3.928604 2.489819 22 O 3.169716 3.852908 2.536539 3.942974 2.910633 23 H 2.773286 3.650917 2.326748 3.368237 2.370071 6 7 8 9 10 6 C 0.000000 7 H 1.308105 0.000000 8 C 1.507439 2.371773 0.000000 9 H 2.105892 2.693792 1.090117 0.000000 10 H 2.117483 2.547908 1.089155 1.750227 0.000000 11 C 2.554954 3.718176 1.530110 2.154864 2.163181 12 H 2.874373 4.022191 2.181874 3.070634 2.508327 13 H 3.481956 4.521100 2.161397 2.459905 2.511484 14 H 2.798476 4.061495 2.171799 2.529863 3.070062 15 C 2.555314 2.750145 3.000515 3.995568 2.668430 16 H 2.751754 2.525236 3.048849 3.882075 2.432141 17 H 2.881302 3.415563 2.833275 3.898480 2.458802 18 H 3.485803 3.564045 4.074102 5.073230 3.743963 19 O 2.318958 1.949169 3.696532 4.344910 3.865837 20 O 2.397202 1.297475 3.566189 3.976712 3.549950 21 O 1.364381 2.180784 2.317505 2.480950 3.239016 22 O 2.351424 2.585574 3.637222 3.779564 4.425367 23 H 2.282054 2.238483 3.755056 4.085423 4.355394 11 12 13 14 15 11 C 0.000000 12 H 1.089833 0.000000 13 H 1.088959 1.758648 0.000000 14 H 1.088718 1.764038 1.764504 0.000000 15 C 3.564949 3.083151 4.343553 4.241241 0.000000 16 H 3.952901 3.681543 4.591271 4.738236 1.087364 17 H 2.989224 2.311924 3.637174 3.783379 1.088723 18 H 4.518562 3.887567 5.306615 5.131202 1.089164 19 O 4.600994 4.490520 5.587178 4.827455 2.426126 20 O 4.828726 4.935151 5.671640 5.188955 2.839392 21 O 2.975227 3.480909 3.902969 2.695469 3.782627 22 O 4.345490 4.707264 5.311544 4.004606 4.381485 23 H 4.571156 4.760218 5.583211 4.415379 3.812078 16 17 18 19 20 16 H 0.000000 17 H 1.773588 0.000000 18 H 1.765442 1.765638 0.000000 19 O 2.684813 3.376146 2.666260 0.000000 20 O 2.536388 3.789718 3.302826 1.399459 0.000000 21 O 4.088552 4.060850 4.601378 2.940459 3.168958 22 O 4.693264 4.912400 4.975430 2.701924 3.067042 23 H 4.116593 4.506456 4.272419 1.813559 2.351669 21 22 23 21 O 0.000000 22 O 1.422357 0.000000 23 H 1.920998 0.977431 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 -0.342037 -0.617116 1.840081 2 1 0 0.662939 -0.892110 2.154770 3 1 0 -0.550457 0.388287 2.197738 4 1 0 -1.045803 -1.310355 2.299897 5 6 0 -0.450273 -0.717200 0.329760 6 6 0 0.345777 0.382653 -0.455303 7 1 0 -0.583350 0.318391 -1.373851 8 6 0 1.741077 0.104664 -0.953534 9 1 0 2.028608 0.940166 -1.591982 10 1 0 1.705660 -0.780003 -1.587859 11 6 0 2.784867 -0.077605 0.150330 12 1 0 2.579935 -0.959972 0.756274 13 1 0 3.774463 -0.200349 -0.287240 14 1 0 2.808794 0.788338 0.809781 15 6 0 -0.123442 -2.113503 -0.174819 16 1 0 -0.253046 -2.182195 -1.252245 17 1 0 0.896838 -2.394078 0.081354 18 1 0 -0.802523 -2.820940 0.299163 19 8 0 -1.803682 -0.370347 -0.018975 20 8 0 -1.786144 -0.167252 -1.403507 21 8 0 0.348716 1.629573 0.098519 22 8 0 -0.936001 2.151342 0.415317 23 1 0 -1.540983 1.386933 0.344277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5470977 1.2301579 0.9964678 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 632.3631418749 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 = 632.3459146219 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-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-ts052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001512 -0.000771 -0.006844 Ang= -0.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -537.132876391 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 -0.000029346 -0.000019921 -0.000000801 2 1 0.000024100 -0.000025111 -0.000004448 3 1 -0.000001379 -0.000000964 0.000032753 4 1 -0.000015064 0.000006296 0.000009215 5 6 -0.000052421 0.000079282 -0.000195790 6 6 -0.000059375 -0.000090112 0.000189329 7 1 -0.000000796 -0.000056557 -0.000018651 8 6 -0.000048691 0.000063924 -0.000016606 9 1 -0.000025806 -0.000031501 -0.000085011 10 1 0.000032341 -0.000038689 0.000029846 11 6 -0.000008941 0.000102024 0.000020156 12 1 -0.000015219 -0.000020297 0.000041211 13 1 0.000012517 -0.000014891 -0.000012887 14 1 0.000047543 0.000034853 -0.000021047 15 6 -0.000030391 0.000018170 -0.000029992 16 1 -0.000012942 -0.000013255 -0.000010781 17 1 -0.000007383 -0.000010753 0.000010587 18 1 -0.000004888 -0.000011468 0.000004625 19 8 0.000074249 -0.000078745 -0.000243188 20 8 0.000130523 0.000117185 0.000388842 21 8 -0.000597292 0.000228459 0.000070667 22 8 0.000510411 -0.000298991 -0.000089887 23 1 0.000078250 0.000061063 -0.000068141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597292 RMS 0.000130850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655022 RMS 0.000078351 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07512 0.00106 0.00219 0.00305 0.00355 Eigenvalues --- 0.00589 0.00806 0.01868 0.02769 0.03130 Eigenvalues --- 0.03206 0.03600 0.03807 0.04327 0.04415 Eigenvalues --- 0.04442 0.04524 0.04579 0.04619 0.05936 Eigenvalues --- 0.06244 0.06686 0.07238 0.07606 0.09364 Eigenvalues --- 0.11040 0.11823 0.11949 0.12029 0.12399 Eigenvalues --- 0.13872 0.14130 0.14468 0.14760 0.15137 Eigenvalues --- 0.15867 0.16916 0.18467 0.19523 0.20021 Eigenvalues --- 0.21082 0.21780 0.24042 0.25298 0.26772 Eigenvalues --- 0.27610 0.29116 0.30978 0.32485 0.32698 Eigenvalues --- 0.32926 0.33076 0.33110 0.33255 0.33449 Eigenvalues --- 0.33542 0.33615 0.33779 0.34083 0.34190 Eigenvalues --- 0.34788 0.40327 0.60033 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.74079 0.59233 0.12111 -0.10835 0.10123 A19 R5 A39 D35 D34 1 0.08299 -0.07366 0.06637 -0.06177 -0.05525 RFO step: Lambda0=6.925131975D-09 Lambda=-1.73289727D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01105763 RMS(Int)= 0.00007241 Iteration 2 RMS(Cart)= 0.00008788 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05679 0.00003 0.00000 0.00009 0.00009 2.05688 R2 2.05467 0.00001 0.00000 0.00001 0.00001 2.05468 R3 2.05911 0.00001 0.00000 0.00004 0.00004 2.05914 R4 2.86766 0.00003 0.00000 0.00013 0.00013 2.86779 R5 2.96374 -0.00001 0.00000 -0.00023 -0.00023 2.96350 R6 2.87281 0.00001 0.00000 -0.00002 -0.00002 2.87279 R7 2.72123 -0.00013 0.00000 -0.00037 -0.00037 2.72087 R8 2.47196 -0.00012 0.00000 -0.00178 -0.00178 2.47018 R9 2.84865 -0.00001 0.00000 -0.00013 -0.00013 2.84851 R10 2.57831 -0.00004 0.00000 -0.00007 -0.00007 2.57824 R11 2.45187 -0.00014 0.00000 0.00059 0.00059 2.45246 R12 2.06002 0.00002 0.00000 0.00014 0.00014 2.06016 R13 2.05821 0.00001 0.00000 -0.00010 -0.00010 2.05811 R14 2.89149 0.00003 0.00000 -0.00006 -0.00006 2.89143 R15 2.05949 0.00004 0.00000 0.00020 0.00020 2.05969 R16 2.05784 0.00002 0.00000 0.00006 0.00006 2.05790 R17 2.05738 0.00002 0.00000 -0.00009 -0.00009 2.05729 R18 2.05482 0.00001 0.00000 0.00007 0.00007 2.05489 R19 2.05739 0.00000 0.00000 0.00013 0.00013 2.05751 R20 2.05822 0.00001 0.00000 0.00003 0.00003 2.05825 R21 2.64459 -0.00030 0.00000 -0.00104 -0.00104 2.64355 R22 2.68787 -0.00066 0.00000 -0.00241 -0.00241 2.68546 R23 1.84708 -0.00009 0.00000 -0.00039 -0.00039 1.84669 A1 1.89180 0.00000 0.00000 0.00021 0.00021 1.89201 A2 1.88979 0.00001 0.00000 -0.00012 -0.00012 1.88967 A3 1.91448 -0.00003 0.00000 -0.00005 -0.00005 1.91443 A4 1.90253 -0.00002 0.00000 -0.00017 -0.00017 1.90236 A5 1.95487 0.00005 0.00000 0.00024 0.00024 1.95511 A6 1.90919 0.00000 0.00000 -0.00012 -0.00012 1.90907 A7 1.99956 0.00004 0.00000 0.00049 0.00049 2.00005 A8 1.95582 -0.00002 0.00000 -0.00049 -0.00049 1.95534 A9 1.86730 0.00000 0.00000 -0.00019 -0.00019 1.86711 A10 1.94857 0.00001 0.00000 0.00015 0.00015 1.94872 A11 1.75881 0.00000 0.00000 0.00000 0.00000 1.75881 A12 1.92081 -0.00002 0.00000 0.00007 0.00007 1.92088 A13 1.52731 -0.00004 0.00000 0.00013 0.00013 1.52744 A14 2.10126 0.00001 0.00000 0.00082 0.00082 2.10208 A15 2.02508 0.00008 0.00000 0.00055 0.00055 2.02563 A16 2.00017 0.00003 0.00000 -0.00158 -0.00158 1.99858 A17 1.90865 -0.00003 0.00000 -0.00035 -0.00035 1.90829 A18 1.87623 -0.00005 0.00000 0.00011 0.00011 1.87633 A19 2.33629 -0.00003 0.00000 -0.00019 -0.00019 2.33610 A20 1.87169 0.00002 0.00000 0.00066 0.00066 1.87236 A21 1.88829 -0.00001 0.00000 -0.00012 -0.00012 1.88817 A22 1.99868 0.00000 0.00000 -0.00028 -0.00028 1.99840 A23 1.86504 -0.00001 0.00000 -0.00044 -0.00044 1.86460 A24 1.91122 -0.00003 0.00000 0.00044 0.00044 1.91166 A25 1.92366 0.00003 0.00000 -0.00027 -0.00027 1.92339 A26 1.94903 0.00002 0.00000 -0.00041 -0.00041 1.94862 A27 1.92140 -0.00002 0.00000 -0.00010 -0.00010 1.92130 A28 1.93609 0.00001 0.00000 0.00027 0.00027 1.93636 A29 1.87867 0.00000 0.00000 0.00018 0.00018 1.87885 A30 1.88738 0.00000 0.00000 0.00004 0.00004 1.88742 A31 1.88922 -0.00001 0.00000 0.00003 0.00003 1.88925 A32 1.94043 0.00001 0.00000 0.00033 0.00033 1.94076 A33 1.93915 0.00001 0.00000 -0.00024 -0.00024 1.93891 A34 1.89451 0.00000 0.00000 -0.00013 -0.00013 1.89439 A35 1.90558 0.00000 0.00000 0.00020 0.00020 1.90578 A36 1.89215 -0.00001 0.00000 -0.00008 -0.00008 1.89207 A37 1.89073 -0.00001 0.00000 -0.00009 -0.00009 1.89064 A38 1.83669 -0.00001 0.00000 0.00036 0.00036 1.83705 A39 1.61413 0.00010 0.00000 0.00049 0.00049 1.61462 A40 2.00834 -0.00004 0.00000 0.00065 0.00065 2.00899 A41 1.82966 -0.00007 0.00000 0.00048 0.00048 1.83014 D1 -1.22921 -0.00001 0.00000 -0.00253 -0.00253 -1.23174 D2 1.01397 0.00001 0.00000 -0.00232 -0.00232 1.01164 D3 3.12075 -0.00003 0.00000 -0.00265 -0.00265 3.11810 D4 0.87222 0.00000 0.00000 -0.00214 -0.00214 0.87008 D5 3.11540 0.00002 0.00000 -0.00194 -0.00194 3.11347 D6 -1.06100 -0.00002 0.00000 -0.00227 -0.00227 -1.06327 D7 2.98359 0.00000 0.00000 -0.00228 -0.00228 2.98131 D8 -1.05642 0.00002 0.00000 -0.00208 -0.00208 -1.05849 D9 1.05037 -0.00002 0.00000 -0.00241 -0.00241 1.04796 D10 -2.58371 -0.00001 0.00000 -0.00055 -0.00055 -2.58426 D11 1.65343 -0.00003 0.00000 0.00104 0.00104 1.65447 D12 -0.65751 -0.00006 0.00000 -0.00081 -0.00081 -0.65831 D13 1.45266 -0.00002 0.00000 -0.00043 -0.00043 1.45223 D14 -0.59339 -0.00003 0.00000 0.00116 0.00116 -0.59223 D15 -2.90433 -0.00006 0.00000 -0.00069 -0.00069 -2.90502 D16 -0.58607 0.00000 0.00000 -0.00057 -0.00057 -0.58665 D17 -2.63212 -0.00001 0.00000 0.00102 0.00102 -2.63110 D18 1.34012 -0.00005 0.00000 -0.00083 -0.00083 1.33929 D19 3.09251 -0.00003 0.00000 0.00042 0.00042 3.09293 D20 -1.06453 -0.00001 0.00000 0.00074 0.00074 -1.06379 D21 1.01273 -0.00002 0.00000 0.00041 0.00041 1.01314 D22 -0.92090 0.00001 0.00000 0.00081 0.00081 -0.92009 D23 1.20525 0.00002 0.00000 0.00113 0.00113 1.20638 D24 -3.00068 0.00001 0.00000 0.00080 0.00080 -2.99988 D25 1.01702 0.00000 0.00000 0.00093 0.00093 1.01795 D26 -3.14002 0.00002 0.00000 0.00125 0.00125 -3.13877 D27 -1.06276 0.00001 0.00000 0.00092 0.00092 -1.06184 D28 2.90669 0.00002 0.00000 -0.00061 -0.00061 2.90608 D29 0.81156 -0.00003 0.00000 -0.00108 -0.00108 0.81047 D30 -1.24758 -0.00003 0.00000 -0.00128 -0.00128 -1.24886 D31 0.28423 0.00005 0.00000 0.00280 0.00280 0.28703 D32 2.42196 0.00005 0.00000 0.00341 0.00341 2.42537 D33 -1.75363 -0.00002 0.00000 0.00221 0.00221 -1.75142 D34 2.99177 -0.00011 0.00000 -0.01928 -0.01928 2.97248 D35 0.98575 -0.00010 0.00000 -0.01904 -0.01905 0.96671 D36 -1.16702 -0.00012 0.00000 -0.01841 -0.01841 -1.18543 D37 1.20620 -0.00008 0.00000 -0.01883 -0.01883 1.18737 D38 -0.79981 -0.00007 0.00000 -0.01859 -0.01859 -0.81841 D39 -2.95258 -0.00010 0.00000 -0.01796 -0.01796 -2.97054 D40 -0.91919 -0.00003 0.00000 -0.01742 -0.01742 -0.93662 D41 -2.92521 -0.00002 0.00000 -0.01719 -0.01719 -2.94239 D42 1.20521 -0.00004 0.00000 -0.01655 -0.01655 1.18866 D43 -0.91143 -0.00002 0.00000 0.00219 0.00219 -0.90924 D44 0.77994 -0.00005 0.00000 0.00238 0.00238 0.78232 D45 2.96142 -0.00006 0.00000 0.00028 0.00028 2.96170 D46 0.18024 -0.00006 0.00000 -0.00347 -0.00347 0.17677 D47 1.12871 -0.00002 0.00000 -0.00884 -0.00884 1.11987 D48 -3.06869 -0.00001 0.00000 -0.00895 -0.00895 -3.07763 D49 -0.97802 -0.00004 0.00000 -0.00879 -0.00879 -0.98682 D50 -3.05184 -0.00001 0.00000 -0.00784 -0.00784 -3.05968 D51 -0.96606 0.00000 0.00000 -0.00795 -0.00795 -0.97400 D52 1.12461 -0.00003 0.00000 -0.00779 -0.00779 1.11682 D53 -1.00494 -0.00002 0.00000 -0.00828 -0.00828 -1.01322 D54 1.08085 -0.00002 0.00000 -0.00838 -0.00838 1.07247 D55 -3.11167 -0.00004 0.00000 -0.00823 -0.00823 -3.11990 D56 -0.59548 0.00002 0.00000 0.00201 0.00201 -0.59347 D57 0.22251 -0.00012 0.00000 -0.00659 -0.00659 0.21592 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.050142 0.001800 NO RMS Displacement 0.011058 0.001200 NO Predicted change in Energy=-8.693831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380465 -0.613415 1.834491 2 1 0 0.611339 -0.922752 2.159088 3 1 0 -0.558448 0.398145 2.191238 4 1 0 -1.112004 -1.282750 2.286356 5 6 0 -0.476649 -0.708840 0.322983 6 6 0 0.361290 0.365542 -0.453465 7 1 0 -0.559310 0.330663 -1.380802 8 6 0 1.751414 0.044507 -0.939934 9 1 0 2.063517 0.861633 -1.590631 10 1 0 1.696575 -0.849144 -1.560037 11 6 0 2.784521 -0.146777 0.172380 12 1 0 2.548842 -1.008991 0.796090 13 1 0 3.771384 -0.310449 -0.257988 14 1 0 2.833591 0.731901 0.813252 15 6 0 -0.189227 -2.114660 -0.179123 16 1 0 -0.309498 -2.179117 -1.257927 17 1 0 0.818812 -2.427660 0.087993 18 1 0 -0.895554 -2.800157 0.287259 19 8 0 -1.814787 -0.319286 -0.038562 20 8 0 -1.777544 -0.114825 -1.421945 21 8 0 0.397863 1.611980 0.100153 22 8 0 -0.871273 2.173193 0.406431 23 1 0 -1.500294 1.429787 0.324883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088452 0.000000 3 H 1.087290 1.764711 0.000000 4 H 1.089652 1.765137 1.772253 0.000000 5 C 1.517568 2.144938 2.173128 2.141934 0.000000 6 C 2.596786 2.923638 2.800256 3.520523 1.568219 7 H 3.355797 3.933483 3.572677 4.044332 1.997569 8 C 3.560225 3.440828 3.907014 4.513282 2.669598 9 H 4.458730 4.399232 4.625154 5.450994 3.546935 10 H 3.986538 3.874925 4.551145 4.782350 2.878950 11 C 3.605205 3.044973 3.943116 4.576268 3.312676 12 H 3.132985 2.370467 3.685338 3.962023 3.076933 13 H 4.659197 4.025302 5.024765 5.591649 4.306046 14 H 3.630835 3.080188 3.676434 4.668681 3.643321 15 C 2.518918 2.743862 3.474064 2.760829 1.520213 16 H 3.466916 3.755314 4.312887 3.742918 2.165393 17 H 2.789266 2.568507 3.782282 3.141921 2.165128 18 H 2.727835 3.049446 3.737367 2.519080 2.133158 19 O 2.377418 3.328652 2.658026 2.612932 1.439820 20 O 3.578379 4.379875 3.847652 3.944426 2.256093 21 O 2.926791 3.272560 2.600108 3.929204 2.490106 22 O 3.169452 3.854195 2.536570 3.941524 2.910121 23 H 2.776258 3.654824 2.331231 3.369867 2.370987 6 7 8 9 10 6 C 0.000000 7 H 1.307163 0.000000 8 C 1.507368 2.369746 0.000000 9 H 2.106378 2.684246 1.090188 0.000000 10 H 2.117298 2.552075 1.089104 1.749954 0.000000 11 C 2.554643 3.717731 1.530079 2.155213 2.162918 12 H 2.869862 4.024194 2.181634 3.071027 2.510626 13 H 3.481942 4.519585 2.161325 2.463031 2.508058 14 H 2.801974 4.060374 2.171930 2.527547 3.070018 15 C 2.555335 2.749654 3.001153 3.990680 2.657951 16 H 2.751801 2.525173 3.048438 3.871440 2.425783 17 H 2.881750 3.415395 2.835135 3.896988 2.445032 18 H 3.485682 3.563358 4.074868 5.068656 3.733374 19 O 2.318717 1.949427 3.696296 4.341052 3.863327 20 O 2.396523 1.297786 3.565286 3.966822 3.553561 21 O 1.364345 2.179720 2.317510 2.489212 3.240373 22 O 2.350794 2.585814 3.636274 3.784368 4.426665 23 H 2.281214 2.236713 3.753980 4.085675 4.355046 11 12 13 14 15 11 C 0.000000 12 H 1.089941 0.000000 13 H 1.088993 1.758878 0.000000 14 H 1.088669 1.764109 1.764513 0.000000 15 C 3.583196 3.109753 4.352912 4.269092 0.000000 16 H 3.968518 3.709216 4.598412 4.758447 1.087400 17 H 3.012235 2.346706 3.649653 3.816827 1.088790 18 H 4.538345 3.915488 5.317542 5.163200 1.089181 19 O 4.607373 4.495953 5.590486 4.841281 2.426019 20 O 4.832735 4.943362 5.673066 5.193806 2.840193 21 O 2.965566 3.461289 3.899314 2.686228 3.782923 22 O 4.336113 4.687783 5.306996 3.996104 4.381066 23 H 4.568200 4.750281 5.582002 4.416798 3.812613 16 17 18 19 20 16 H 0.000000 17 H 1.773797 0.000000 18 H 1.765433 1.765648 0.000000 19 O 2.685464 3.375959 2.665684 0.000000 20 O 2.538378 3.790803 3.303073 1.398907 0.000000 21 O 4.088661 4.061531 4.601618 2.940212 3.167181 22 O 4.693429 4.911786 4.974836 2.701978 3.065830 23 H 4.116731 4.507135 4.273120 1.813906 2.348213 21 22 23 21 O 0.000000 22 O 1.421082 0.000000 23 H 1.920077 0.977224 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 -0.353023 -0.615984 1.840327 2 1 0 0.647154 -0.906487 2.156528 3 1 0 -0.546842 0.392301 2.198092 4 1 0 -1.067988 -1.298599 2.298805 5 6 0 -0.460394 -0.714185 0.329751 6 6 0 0.350574 0.375185 -0.454413 7 1 0 -0.577150 0.322470 -1.373774 8 6 0 1.742231 0.079910 -0.952672 9 1 0 2.033373 0.902308 -1.606436 10 1 0 1.698807 -0.815018 -1.571837 11 6 0 2.788264 -0.091271 0.150803 12 1 0 2.574142 -0.957335 0.776946 13 1 0 3.774282 -0.236722 -0.287963 14 1 0 2.826380 0.788593 0.790793 15 6 0 -0.151026 -2.114707 -0.174114 16 1 0 -0.279339 -2.182113 -1.251811 17 1 0 0.864956 -2.408607 0.084470 18 1 0 -0.840358 -2.813000 0.298670 19 8 0 -1.808651 -0.349987 -0.020455 20 8 0 -1.787138 -0.145773 -1.404209 21 8 0 0.368559 1.622452 0.098252 22 8 0 -0.908184 2.160009 0.415165 23 1 0 -1.523851 1.404906 0.339403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5477965 1.2288774 0.9959480 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 632.3410448072 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 = 632.3238428303 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-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-ts052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000440 0.000239 0.005340 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -537.132882527 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000010658 0.000001117 -0.000002222 2 1 0.000011745 -0.000005547 -0.000008494 3 1 0.000005246 0.000005050 -0.000003185 4 1 -0.000005824 0.000004128 0.000005194 5 6 0.000047899 0.000002329 0.000014246 6 6 -0.000016123 -0.000020601 -0.000007792 7 1 0.000049208 0.000023926 -0.000000662 8 6 -0.000009913 0.000010612 -0.000016150 9 1 -0.000011336 0.000005639 -0.000001990 10 1 0.000006239 -0.000002377 0.000002224 11 6 -0.000023643 -0.000001862 -0.000006010 12 1 -0.000024302 -0.000018023 0.000006282 13 1 0.000000501 -0.000011612 -0.000000851 14 1 -0.000000520 0.000003642 -0.000003152 15 6 0.000004243 0.000015233 -0.000001534 16 1 -0.000003319 -0.000001712 -0.000000939 17 1 0.000041372 0.000012710 0.000008151 18 1 0.000004407 -0.000006195 0.000004450 19 8 -0.000012253 0.000004273 -0.000002381 20 8 -0.000062595 -0.000017515 -0.000018282 21 8 0.000044899 0.000002470 0.000014088 22 8 -0.000028257 0.000045699 -0.000010123 23 1 -0.000007015 -0.000051385 0.000029131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062595 RMS 0.000019000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084480 RMS 0.000023330 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 --- -0.07533 0.00114 0.00201 0.00308 0.00373 Eigenvalues --- 0.00619 0.00811 0.01870 0.02770 0.03133 Eigenvalues --- 0.03210 0.03604 0.03807 0.04327 0.04415 Eigenvalues --- 0.04442 0.04524 0.04579 0.04619 0.05951 Eigenvalues --- 0.06265 0.06686 0.07239 0.07605 0.09366 Eigenvalues --- 0.11042 0.11825 0.11949 0.12029 0.12399 Eigenvalues --- 0.13874 0.14131 0.14473 0.14760 0.15146 Eigenvalues --- 0.15867 0.16919 0.18478 0.19546 0.20033 Eigenvalues --- 0.21129 0.21862 0.24058 0.25310 0.26775 Eigenvalues --- 0.27611 0.29135 0.30976 0.32561 0.32698 Eigenvalues --- 0.32928 0.33076 0.33110 0.33256 0.33450 Eigenvalues --- 0.33549 0.33615 0.33779 0.34083 0.34190 Eigenvalues --- 0.34784 0.40331 0.60045 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.74112 0.59185 0.12062 -0.10848 0.10098 A19 R5 A39 D35 D12 1 0.08305 -0.07349 0.06666 -0.05863 -0.05557 RFO step: Lambda0=2.320118175D-08 Lambda=-1.17492525D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222439 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00001 0.00000 0.00000 0.00000 2.05687 R2 2.05468 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.05914 0.00000 0.00000 0.00002 0.00002 2.05916 R4 2.86779 -0.00001 0.00000 0.00005 0.00005 2.86783 R5 2.96350 -0.00007 0.00000 -0.00018 -0.00018 2.96333 R6 2.87279 -0.00002 0.00000 -0.00006 -0.00006 2.87273 R7 2.72087 0.00003 0.00000 0.00020 0.00020 2.72107 R8 2.47018 0.00000 0.00000 0.00047 0.00047 2.47065 R9 2.84851 -0.00005 0.00000 -0.00011 -0.00011 2.84840 R10 2.57824 0.00001 0.00000 0.00000 0.00000 2.57824 R11 2.45246 0.00005 0.00000 -0.00025 -0.00025 2.45221 R12 2.06016 0.00000 0.00000 -0.00003 -0.00003 2.06013 R13 2.05811 0.00000 0.00000 0.00001 0.00001 2.05811 R14 2.89143 -0.00002 0.00000 -0.00003 -0.00003 2.89140 R15 2.05969 0.00003 0.00000 0.00005 0.00005 2.05974 R16 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R17 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R18 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 R19 2.05751 0.00004 0.00000 0.00006 0.00006 2.05758 R20 2.05825 0.00000 0.00000 0.00001 0.00001 2.05826 R21 2.64355 0.00002 0.00000 0.00015 0.00015 2.64370 R22 2.68546 0.00003 0.00000 0.00040 0.00040 2.68586 R23 1.84669 0.00004 0.00000 0.00019 0.00019 1.84688 A1 1.89201 0.00001 0.00000 0.00007 0.00007 1.89207 A2 1.88967 0.00001 0.00000 0.00001 0.00001 1.88968 A3 1.91443 -0.00002 0.00000 0.00004 0.00004 1.91447 A4 1.90236 0.00000 0.00000 -0.00005 -0.00005 1.90231 A5 1.95511 -0.00001 0.00000 0.00010 0.00010 1.95521 A6 1.90907 0.00001 0.00000 -0.00017 -0.00017 1.90890 A7 2.00005 0.00001 0.00000 0.00010 0.00010 2.00015 A8 1.95534 0.00001 0.00000 0.00000 0.00000 1.95533 A9 1.86711 -0.00001 0.00000 -0.00029 -0.00029 1.86682 A10 1.94872 -0.00003 0.00000 -0.00003 -0.00003 1.94870 A11 1.75881 0.00000 0.00000 0.00005 0.00005 1.75886 A12 1.92088 0.00002 0.00000 0.00016 0.00016 1.92104 A13 1.52744 0.00003 0.00000 0.00022 0.00022 1.52766 A14 2.10208 -0.00006 0.00000 -0.00039 -0.00039 2.10169 A15 2.02563 -0.00001 0.00000 -0.00011 -0.00011 2.02552 A16 1.99858 0.00000 0.00000 0.00003 0.00003 1.99862 A17 1.90829 -0.00001 0.00000 -0.00007 -0.00007 1.90822 A18 1.87633 0.00005 0.00000 0.00030 0.00030 1.87664 A19 2.33610 -0.00002 0.00000 -0.00010 -0.00010 2.33600 A20 1.87236 0.00002 0.00000 0.00022 0.00022 1.87258 A21 1.88817 0.00003 0.00000 -0.00003 -0.00003 1.88814 A22 1.99840 -0.00008 0.00000 -0.00042 -0.00042 1.99798 A23 1.86460 -0.00001 0.00000 0.00011 0.00011 1.86471 A24 1.91166 0.00005 0.00000 0.00038 0.00038 1.91204 A25 1.92339 0.00000 0.00000 -0.00022 -0.00022 1.92317 A26 1.94862 -0.00003 0.00000 -0.00022 -0.00022 1.94839 A27 1.92130 0.00001 0.00000 0.00017 0.00017 1.92147 A28 1.93636 0.00000 0.00000 0.00003 0.00003 1.93639 A29 1.87885 0.00001 0.00000 -0.00004 -0.00004 1.87882 A30 1.88742 0.00001 0.00000 -0.00007 -0.00007 1.88735 A31 1.88925 0.00000 0.00000 0.00013 0.00013 1.88939 A32 1.94076 0.00000 0.00000 -0.00011 -0.00011 1.94065 A33 1.93891 -0.00003 0.00000 -0.00014 -0.00014 1.93878 A34 1.89439 0.00001 0.00000 0.00016 0.00016 1.89455 A35 1.90578 0.00001 0.00000 0.00001 0.00001 1.90579 A36 1.89207 0.00000 0.00000 0.00007 0.00007 1.89214 A37 1.89064 0.00001 0.00000 0.00001 0.00001 1.89065 A38 1.83705 0.00002 0.00000 0.00010 0.00010 1.83715 A39 1.61462 -0.00002 0.00000 0.00006 0.00006 1.61468 A40 2.00899 -0.00006 0.00000 -0.00039 -0.00039 2.00860 A41 1.83014 -0.00004 0.00000 -0.00022 -0.00022 1.82992 D1 -1.23174 0.00001 0.00000 -0.00453 -0.00453 -1.23627 D2 1.01164 -0.00002 0.00000 -0.00449 -0.00449 1.00716 D3 3.11810 0.00001 0.00000 -0.00447 -0.00447 3.11362 D4 0.87008 0.00000 0.00000 -0.00436 -0.00436 0.86573 D5 3.11347 -0.00002 0.00000 -0.00431 -0.00431 3.10916 D6 -1.06327 0.00000 0.00000 -0.00430 -0.00430 -1.06756 D7 2.98131 0.00000 0.00000 -0.00447 -0.00447 2.97684 D8 -1.05849 -0.00002 0.00000 -0.00442 -0.00442 -1.06291 D9 1.04796 0.00000 0.00000 -0.00441 -0.00441 1.04355 D10 -2.58426 0.00001 0.00000 0.00077 0.00077 -2.58348 D11 1.65447 0.00001 0.00000 0.00069 0.00069 1.65517 D12 -0.65831 0.00001 0.00000 0.00079 0.00079 -0.65752 D13 1.45223 0.00002 0.00000 0.00071 0.00071 1.45294 D14 -0.59223 0.00002 0.00000 0.00063 0.00063 -0.59159 D15 -2.90502 0.00002 0.00000 0.00074 0.00074 -2.90428 D16 -0.58665 0.00000 0.00000 0.00051 0.00051 -0.58614 D17 -2.63110 0.00000 0.00000 0.00043 0.00043 -2.63068 D18 1.33929 0.00001 0.00000 0.00053 0.00053 1.33982 D19 3.09293 0.00001 0.00000 -0.00208 -0.00208 3.09086 D20 -1.06379 0.00000 0.00000 -0.00223 -0.00223 -1.06602 D21 1.01314 0.00000 0.00000 -0.00220 -0.00220 1.01094 D22 -0.92009 0.00000 0.00000 -0.00196 -0.00196 -0.92205 D23 1.20638 -0.00001 0.00000 -0.00212 -0.00212 1.20426 D24 -2.99988 -0.00001 0.00000 -0.00209 -0.00209 -3.00197 D25 1.01795 0.00000 0.00000 -0.00182 -0.00182 1.01613 D26 -3.13877 -0.00001 0.00000 -0.00198 -0.00198 -3.14075 D27 -1.06184 -0.00001 0.00000 -0.00194 -0.00194 -1.06379 D28 2.90608 0.00000 0.00000 -0.00031 -0.00031 2.90577 D29 0.81047 -0.00001 0.00000 -0.00033 -0.00033 0.81014 D30 -1.24886 0.00001 0.00000 -0.00040 -0.00040 -1.24926 D31 0.28703 0.00001 0.00000 -0.00074 -0.00074 0.28629 D32 2.42537 -0.00005 0.00000 -0.00106 -0.00106 2.42430 D33 -1.75142 0.00001 0.00000 -0.00070 -0.00070 -1.75212 D34 2.97248 0.00002 0.00000 0.00185 0.00185 2.97433 D35 0.96671 0.00000 0.00000 0.00162 0.00162 0.96833 D36 -1.18543 0.00004 0.00000 0.00222 0.00222 -1.18321 D37 1.18737 0.00002 0.00000 0.00177 0.00177 1.18914 D38 -0.81841 0.00000 0.00000 0.00155 0.00155 -0.81686 D39 -2.97054 0.00004 0.00000 0.00215 0.00215 -2.96840 D40 -0.93662 0.00000 0.00000 0.00161 0.00161 -0.93500 D41 -2.94239 -0.00001 0.00000 0.00139 0.00139 -2.94100 D42 1.18866 0.00002 0.00000 0.00199 0.00199 1.19065 D43 -0.90924 0.00000 0.00000 -0.00052 -0.00052 -0.90976 D44 0.78232 0.00003 0.00000 -0.00034 -0.00034 0.78198 D45 2.96170 0.00005 0.00000 -0.00015 -0.00015 2.96155 D46 0.17677 -0.00001 0.00000 0.00060 0.00060 0.17736 D47 1.11987 -0.00002 0.00000 -0.00401 -0.00401 1.11586 D48 -3.07763 -0.00002 0.00000 -0.00408 -0.00408 -3.08172 D49 -0.98682 -0.00001 0.00000 -0.00378 -0.00378 -0.99060 D50 -3.05968 -0.00001 0.00000 -0.00372 -0.00372 -3.06341 D51 -0.97400 -0.00001 0.00000 -0.00380 -0.00380 -0.97780 D52 1.11682 0.00000 0.00000 -0.00350 -0.00350 1.11332 D53 -1.01322 0.00001 0.00000 -0.00349 -0.00349 -1.01671 D54 1.07247 0.00000 0.00000 -0.00357 -0.00357 1.06890 D55 -3.11990 0.00001 0.00000 -0.00327 -0.00327 -3.12317 D56 -0.59347 0.00002 0.00000 -0.00003 -0.00003 -0.59351 D57 0.21592 0.00007 0.00000 0.00291 0.00291 0.21883 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009920 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-5.758618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380370 -0.612731 1.834318 2 1 0 0.610120 -0.925433 2.159696 3 1 0 -0.555103 0.399578 2.190554 4 1 0 -1.114575 -1.279319 2.285942 5 6 0 -0.476020 -0.708601 0.322780 6 6 0 0.361036 0.366266 -0.453762 7 1 0 -0.559850 0.331157 -1.381155 8 6 0 1.751132 0.045559 -0.940341 9 1 0 2.063902 0.863505 -1.589662 10 1 0 1.696163 -0.847209 -1.561708 11 6 0 2.783287 -0.148262 0.172393 12 1 0 2.544345 -1.009224 0.796641 13 1 0 3.769769 -0.315699 -0.257407 14 1 0 2.835004 0.730679 0.812696 15 6 0 -0.187199 -2.114254 -0.178892 16 1 0 -0.309145 -2.179471 -1.257468 17 1 0 0.821874 -2.425312 0.086723 18 1 0 -0.891534 -2.800724 0.289080 19 8 0 -1.814583 -0.320222 -0.038881 20 8 0 -1.777517 -0.115490 -1.422306 21 8 0 0.397011 1.612616 0.100095 22 8 0 -0.872845 2.172895 0.406084 23 1 0 -1.500809 1.428223 0.326762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088450 0.000000 3 H 1.087293 1.764752 0.000000 4 H 1.089661 1.765148 1.772231 0.000000 5 C 1.517592 2.144989 2.173222 2.141840 0.000000 6 C 2.596811 2.925866 2.798719 3.520136 1.568126 7 H 3.355951 3.935159 3.572368 4.043384 1.997879 8 C 3.560249 3.443103 3.904684 4.514031 2.669164 9 H 4.458405 4.401303 4.622170 5.451121 3.546851 10 H 3.987476 3.877429 4.549962 4.784494 2.879043 11 C 3.603672 3.045656 3.939283 4.575993 3.310540 12 H 3.128568 2.367734 3.678898 3.959629 3.072055 13 H 4.656951 4.024617 5.020822 5.590528 4.303221 14 H 3.631404 3.083379 3.674364 4.670089 3.643409 15 C 2.518909 2.741899 3.474044 2.762707 1.520182 16 H 3.466827 3.754288 4.312871 3.743628 2.165293 17 H 2.790149 2.567430 3.781822 3.146379 2.165029 18 H 2.726970 3.044813 3.737743 2.520293 2.133253 19 O 2.377267 3.328544 2.659846 2.610494 1.439926 20 O 3.578389 4.380361 3.848682 3.942727 2.256325 21 O 2.926434 3.275524 2.597692 3.927608 2.489943 22 O 3.168926 3.856679 2.535734 3.938284 2.909884 23 H 2.773734 3.654499 2.329419 3.364275 2.369857 6 7 8 9 10 6 C 0.000000 7 H 1.307411 0.000000 8 C 1.507308 2.369919 0.000000 9 H 2.106482 2.685320 1.090174 0.000000 10 H 2.117223 2.551615 1.089106 1.750016 0.000000 11 C 2.554233 3.717515 1.530062 2.155464 2.162746 12 H 2.867458 4.021870 2.181481 3.071218 2.511468 13 H 3.481823 4.519605 2.161435 2.464834 2.506700 14 H 2.803075 4.061728 2.171936 2.526571 3.069932 15 C 2.555209 2.750334 3.000287 3.990586 2.657938 16 H 2.752429 2.526144 3.048946 3.873166 2.426674 17 H 2.880521 3.414959 2.832593 3.894768 2.443791 18 H 3.485767 3.564882 4.073878 5.068615 3.733339 19 O 2.318773 1.949449 3.696045 4.341518 3.862908 20 O 2.396577 1.297652 3.565051 3.967738 3.552647 21 O 1.364346 2.179868 2.317718 2.488970 3.240389 22 O 2.350682 2.585380 3.636436 3.784440 4.426402 23 H 2.281104 2.237396 3.753988 4.086411 4.354830 11 12 13 14 15 11 C 0.000000 12 H 1.089969 0.000000 13 H 1.088995 1.758880 0.000000 14 H 1.088669 1.764087 1.764600 0.000000 15 C 3.579429 3.103882 4.347247 4.267388 0.000000 16 H 3.966541 3.705570 4.594704 4.758175 1.087406 17 H 3.006565 2.340127 3.641287 3.813137 1.088824 18 H 4.533595 3.907986 5.310531 5.160627 1.089187 19 O 4.605932 4.491444 5.588627 4.842338 2.426218 20 O 4.831674 4.939735 5.671812 5.194862 2.840818 21 O 2.966518 3.459806 3.901499 2.688758 3.782683 22 O 4.337013 4.685680 5.309160 3.999183 4.380862 23 H 4.567561 4.746072 5.582249 4.418368 3.811876 16 17 18 19 20 16 H 0.000000 17 H 1.773835 0.000000 18 H 1.765487 1.765687 0.000000 19 O 2.684792 3.376105 2.666922 0.000000 20 O 2.538367 3.790683 3.305192 1.398984 0.000000 21 O 4.089201 4.060240 4.601482 2.940463 3.167433 22 O 4.693427 4.910964 4.975030 2.701942 3.065640 23 H 4.116468 4.505797 4.272778 1.813617 2.349225 21 22 23 21 O 0.000000 22 O 1.421294 0.000000 23 H 1.920182 0.977326 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 -0.351819 -0.615965 1.840261 2 1 0 0.647592 -0.908232 2.157249 3 1 0 -0.544068 0.392796 2.197540 4 1 0 -1.068390 -1.297086 2.298475 5 6 0 -0.458472 -0.714694 0.329644 6 6 0 0.349820 0.376515 -0.454541 7 1 0 -0.578089 0.322090 -1.373967 8 6 0 1.741929 0.083880 -0.952912 9 1 0 2.032389 0.907625 -1.605259 10 1 0 1.699822 -0.810205 -1.573389 11 6 0 2.787335 -0.088198 0.150993 12 1 0 2.571346 -0.953461 0.777652 13 1 0 3.773295 -0.235778 -0.287199 14 1 0 2.826637 0.792009 0.790439 15 6 0 -0.145401 -2.114484 -0.173873 16 1 0 -0.275250 -2.182836 -1.251332 17 1 0 0.872042 -2.404767 0.083194 18 1 0 -0.831564 -2.814865 0.300441 19 8 0 -1.807723 -0.353875 -0.020666 20 8 0 -1.786716 -0.149284 -1.404450 21 8 0 0.365158 1.623680 0.098436 22 8 0 -0.913171 2.158174 0.415084 23 1 0 -1.526497 1.400821 0.341493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5477654 1.2292071 0.9962091 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 632.3665114610 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 = 632.3493050923 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-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-ts052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000029 -0.000941 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -537.132883144 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000001679 -0.000003451 0.000001353 2 1 0.000002888 0.000002529 0.000002006 3 1 0.000001102 -0.000004778 0.000007101 4 1 0.000004695 -0.000004275 0.000001118 5 6 -0.000017178 0.000009979 -0.000004979 6 6 -0.000012986 0.000002227 -0.000013053 7 1 0.000005356 -0.000010026 0.000013983 8 6 0.000000751 -0.000000875 0.000006696 9 1 0.000005654 0.000002290 0.000000900 10 1 -0.000006374 0.000004008 -0.000007183 11 6 0.000001668 -0.000000595 -0.000001341 12 1 0.000016973 0.000007340 -0.000006842 13 1 0.000001171 0.000010934 -0.000004826 14 1 -0.000003415 0.000001529 0.000001147 15 6 -0.000002225 -0.000003041 0.000001567 16 1 0.000000091 -0.000000922 0.000000094 17 1 -0.000011276 -0.000009987 -0.000004680 18 1 0.000002033 -0.000001319 0.000001100 19 8 0.000011682 -0.000007268 -0.000020635 20 8 0.000006889 -0.000002287 0.000037044 21 8 -0.000057642 0.000027611 0.000008545 22 8 0.000041140 -0.000040634 -0.000017466 23 1 0.000010682 0.000021011 -0.000001649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057642 RMS 0.000013547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060756 RMS 0.000011465 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 --- -0.07575 0.00078 0.00224 0.00306 0.00363 Eigenvalues --- 0.00607 0.00812 0.01872 0.02772 0.03136 Eigenvalues --- 0.03216 0.03611 0.03807 0.04327 0.04416 Eigenvalues --- 0.04443 0.04524 0.04580 0.04619 0.05950 Eigenvalues --- 0.06278 0.06686 0.07239 0.07602 0.09366 Eigenvalues --- 0.11043 0.11825 0.11949 0.12029 0.12400 Eigenvalues --- 0.13876 0.14135 0.14480 0.14761 0.15154 Eigenvalues --- 0.15869 0.16923 0.18482 0.19557 0.20028 Eigenvalues --- 0.21160 0.21946 0.24071 0.25309 0.26779 Eigenvalues --- 0.27611 0.29142 0.30970 0.32598 0.32698 Eigenvalues --- 0.32927 0.33077 0.33111 0.33255 0.33452 Eigenvalues --- 0.33555 0.33616 0.33781 0.34084 0.34193 Eigenvalues --- 0.34789 0.40337 0.60043 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.74142 0.59096 0.12031 -0.10888 0.10157 A19 R5 A39 D35 D12 1 0.08347 -0.07281 0.06670 -0.05810 -0.05648 RFO step: Lambda0=1.064187682D-09 Lambda=-1.84183385D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076513 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05687 0.00000 0.00000 0.00001 0.00001 2.05688 R2 2.05469 0.00000 0.00000 0.00001 0.00001 2.05469 R3 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R4 2.86783 0.00001 0.00000 -0.00001 -0.00001 2.86783 R5 2.96333 0.00003 0.00000 0.00001 0.00001 2.96334 R6 2.87273 0.00001 0.00000 0.00004 0.00004 2.87276 R7 2.72107 -0.00002 0.00000 -0.00006 -0.00006 2.72100 R8 2.47065 -0.00002 0.00000 0.00000 0.00000 2.47065 R9 2.84840 0.00002 0.00000 0.00002 0.00002 2.84842 R10 2.57824 0.00000 0.00000 0.00003 0.00003 2.57827 R11 2.45221 -0.00001 0.00000 -0.00012 -0.00012 2.45209 R12 2.06013 0.00000 0.00000 0.00001 0.00001 2.06014 R13 2.05811 0.00000 0.00000 0.00001 0.00001 2.05812 R14 2.89140 0.00001 0.00000 0.00002 0.00002 2.89142 R15 2.05974 -0.00001 0.00000 -0.00002 -0.00002 2.05972 R16 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R17 2.05729 0.00000 0.00000 0.00001 0.00001 2.05730 R18 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R19 2.05758 -0.00001 0.00000 -0.00002 -0.00002 2.05756 R20 2.05826 0.00000 0.00000 0.00000 0.00000 2.05827 R21 2.64370 -0.00003 0.00000 -0.00008 -0.00008 2.64361 R22 2.68586 -0.00006 0.00000 -0.00027 -0.00027 2.68558 R23 1.84688 -0.00002 0.00000 -0.00006 -0.00006 1.84682 A1 1.89207 -0.00001 0.00000 -0.00004 -0.00004 1.89203 A2 1.88968 0.00000 0.00000 0.00001 0.00001 1.88969 A3 1.91447 0.00000 0.00000 -0.00003 -0.00003 1.91444 A4 1.90231 0.00000 0.00000 0.00001 0.00001 1.90232 A5 1.95521 0.00001 0.00000 0.00000 0.00000 1.95521 A6 1.90890 0.00000 0.00000 0.00005 0.00005 1.90895 A7 2.00015 0.00000 0.00000 -0.00001 -0.00001 2.00014 A8 1.95533 -0.00001 0.00000 0.00001 0.00001 1.95534 A9 1.86682 0.00000 0.00000 0.00008 0.00008 1.86690 A10 1.94870 0.00001 0.00000 0.00002 0.00002 1.94871 A11 1.75886 0.00000 0.00000 0.00000 0.00000 1.75886 A12 1.92104 -0.00001 0.00000 -0.00010 -0.00010 1.92094 A13 1.52766 -0.00001 0.00000 -0.00013 -0.00013 1.52753 A14 2.10169 0.00003 0.00000 0.00012 0.00012 2.10181 A15 2.02552 0.00001 0.00000 0.00004 0.00004 2.02556 A16 1.99862 0.00000 0.00000 0.00013 0.00013 1.99874 A17 1.90822 0.00000 0.00000 -0.00005 -0.00005 1.90818 A18 1.87664 -0.00002 0.00000 -0.00010 -0.00010 1.87653 A19 2.33600 0.00000 0.00000 0.00006 0.00006 2.33606 A20 1.87258 -0.00001 0.00000 -0.00009 -0.00009 1.87249 A21 1.88814 -0.00001 0.00000 0.00004 0.00004 1.88817 A22 1.99798 0.00003 0.00000 0.00014 0.00014 1.99812 A23 1.86471 0.00000 0.00000 -0.00003 -0.00003 1.86468 A24 1.91204 -0.00002 0.00000 -0.00015 -0.00015 1.91189 A25 1.92317 0.00000 0.00000 0.00009 0.00009 1.92326 A26 1.94839 0.00002 0.00000 0.00012 0.00012 1.94851 A27 1.92147 -0.00001 0.00000 -0.00006 -0.00006 1.92141 A28 1.93639 0.00000 0.00000 -0.00003 -0.00003 1.93637 A29 1.87882 -0.00001 0.00000 -0.00001 -0.00001 1.87881 A30 1.88735 -0.00001 0.00000 0.00003 0.00003 1.88738 A31 1.88939 0.00000 0.00000 -0.00006 -0.00006 1.88933 A32 1.94065 0.00000 0.00000 0.00001 0.00001 1.94066 A33 1.93878 0.00002 0.00000 0.00010 0.00010 1.93888 A34 1.89455 0.00000 0.00000 -0.00005 -0.00005 1.89450 A35 1.90579 -0.00001 0.00000 -0.00001 -0.00001 1.90578 A36 1.89214 0.00000 0.00000 -0.00003 -0.00003 1.89212 A37 1.89065 -0.00001 0.00000 -0.00003 -0.00003 1.89063 A38 1.83715 0.00000 0.00000 -0.00003 -0.00003 1.83712 A39 1.61468 0.00001 0.00000 0.00002 0.00002 1.61470 A40 2.00860 0.00001 0.00000 0.00013 0.00013 2.00872 A41 1.82992 0.00001 0.00000 0.00007 0.00007 1.82999 D1 -1.23627 0.00000 0.00000 0.00127 0.00127 -1.23500 D2 1.00716 0.00001 0.00000 0.00129 0.00129 1.00845 D3 3.11362 0.00000 0.00000 0.00123 0.00123 3.11485 D4 0.86573 0.00000 0.00000 0.00120 0.00120 0.86692 D5 3.10916 0.00001 0.00000 0.00122 0.00122 3.11038 D6 -1.06756 0.00000 0.00000 0.00116 0.00116 -1.06641 D7 2.97684 0.00000 0.00000 0.00124 0.00124 2.97808 D8 -1.06291 0.00001 0.00000 0.00126 0.00126 -1.06165 D9 1.04355 0.00000 0.00000 0.00120 0.00120 1.04475 D10 -2.58348 -0.00001 0.00000 -0.00029 -0.00029 -2.58377 D11 1.65517 -0.00001 0.00000 -0.00038 -0.00038 1.65478 D12 -0.65752 -0.00001 0.00000 -0.00040 -0.00040 -0.65792 D13 1.45294 -0.00001 0.00000 -0.00031 -0.00031 1.45264 D14 -0.59159 -0.00001 0.00000 -0.00040 -0.00040 -0.59200 D15 -2.90428 -0.00001 0.00000 -0.00042 -0.00042 -2.90470 D16 -0.58614 0.00000 0.00000 -0.00020 -0.00020 -0.58634 D17 -2.63068 0.00000 0.00000 -0.00029 -0.00029 -2.63097 D18 1.33982 0.00000 0.00000 -0.00031 -0.00031 1.33951 D19 3.09086 -0.00001 0.00000 0.00040 0.00040 3.09126 D20 -1.06602 0.00000 0.00000 0.00046 0.00046 -1.06556 D21 1.01094 0.00000 0.00000 0.00046 0.00046 1.01140 D22 -0.92205 0.00000 0.00000 0.00040 0.00040 -0.92165 D23 1.20426 0.00001 0.00000 0.00047 0.00047 1.20472 D24 -3.00197 0.00000 0.00000 0.00046 0.00046 -3.00150 D25 1.01613 0.00000 0.00000 0.00035 0.00035 1.01648 D26 -3.14075 0.00000 0.00000 0.00042 0.00042 -3.14033 D27 -1.06379 0.00000 0.00000 0.00042 0.00042 -1.06337 D28 2.90577 0.00001 0.00000 0.00009 0.00009 2.90586 D29 0.81014 0.00000 0.00000 0.00007 0.00007 0.81021 D30 -1.24926 -0.00001 0.00000 0.00010 0.00010 -1.24916 D31 0.28629 0.00000 0.00000 0.00040 0.00040 0.28669 D32 2.42430 0.00002 0.00000 0.00050 0.00050 2.42480 D33 -1.75212 -0.00001 0.00000 0.00042 0.00042 -1.75170 D34 2.97433 0.00000 0.00000 0.00027 0.00027 2.97460 D35 0.96833 0.00000 0.00000 0.00033 0.00033 0.96867 D36 -1.18321 -0.00001 0.00000 0.00010 0.00010 -1.18311 D37 1.18914 0.00000 0.00000 0.00029 0.00029 1.18942 D38 -0.81686 0.00000 0.00000 0.00035 0.00035 -0.81651 D39 -2.96840 -0.00001 0.00000 0.00011 0.00011 -2.96829 D40 -0.93500 0.00001 0.00000 0.00034 0.00034 -0.93466 D41 -2.94100 0.00001 0.00000 0.00040 0.00040 -2.94060 D42 1.19065 0.00000 0.00000 0.00016 0.00016 1.19081 D43 -0.90976 0.00000 0.00000 0.00001 0.00001 -0.90975 D44 0.78198 -0.00001 0.00000 -0.00016 -0.00016 0.78183 D45 2.96155 -0.00002 0.00000 -0.00010 -0.00010 2.96145 D46 0.17736 0.00000 0.00000 -0.00038 -0.00038 0.17698 D47 1.11586 0.00001 0.00000 0.00202 0.00202 1.11788 D48 -3.08172 0.00001 0.00000 0.00204 0.00204 -3.07967 D49 -0.99060 0.00001 0.00000 0.00192 0.00192 -0.98868 D50 -3.06341 0.00001 0.00000 0.00188 0.00188 -3.06153 D51 -0.97780 0.00001 0.00000 0.00191 0.00191 -0.97590 D52 1.11332 0.00000 0.00000 0.00178 0.00178 1.11509 D53 -1.01671 0.00000 0.00000 0.00181 0.00181 -1.01490 D54 1.06890 0.00000 0.00000 0.00183 0.00183 1.07073 D55 -3.12317 0.00000 0.00000 0.00170 0.00170 -3.12147 D56 -0.59351 -0.00001 0.00000 0.00011 0.00011 -0.59339 D57 0.21883 -0.00001 0.00000 -0.00017 -0.00017 0.21866 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003865 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-9.155959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380196 -0.612710 1.834389 2 1 0 0.610711 -0.924402 2.159480 3 1 0 -0.555837 0.399410 2.190727 4 1 0 -1.113597 -1.280058 2.286195 5 6 0 -0.476104 -0.708577 0.322872 6 6 0 0.361074 0.366111 -0.453801 7 1 0 -0.559859 0.330807 -1.381143 8 6 0 1.751240 0.045429 -0.940228 9 1 0 2.064021 0.863478 -1.589421 10 1 0 1.696374 -0.847249 -1.561742 11 6 0 2.783451 -0.148303 0.172485 12 1 0 2.545777 -1.010416 0.795608 13 1 0 3.770260 -0.313654 -0.257376 14 1 0 2.833754 0.729928 0.813884 15 6 0 -0.187694 -2.114319 -0.178846 16 1 0 -0.309437 -2.179422 -1.257451 17 1 0 0.821159 -2.425891 0.086962 18 1 0 -0.892447 -2.800509 0.288911 19 8 0 -1.814599 -0.319994 -0.038684 20 8 0 -1.777608 -0.115450 -1.422096 21 8 0 0.397033 1.612611 0.099756 22 8 0 -0.872628 2.173101 0.405500 23 1 0 -1.500753 1.428606 0.326198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088455 0.000000 3 H 1.087296 1.764735 0.000000 4 H 1.089660 1.765159 1.772237 0.000000 5 C 1.517588 2.144965 2.173218 2.141874 0.000000 6 C 2.596803 2.925232 2.799173 3.520242 1.568134 7 H 3.355913 3.934691 3.572531 4.043622 1.997749 8 C 3.560150 3.442320 3.905226 4.513758 2.669271 9 H 4.458229 4.400328 4.622612 5.450909 3.546894 10 H 3.987589 3.877127 4.550565 4.784337 2.879351 11 C 3.603646 3.044877 3.940068 4.575546 3.310773 12 H 3.130265 2.368971 3.681573 3.960502 3.073492 13 H 4.657382 4.024544 5.021632 5.590684 4.303982 14 H 3.629543 3.080480 3.673455 4.667904 3.642190 15 C 2.518929 2.742466 3.474081 2.762194 1.520201 16 H 3.466854 3.754620 4.312891 3.743389 2.165314 17 H 2.790051 2.567896 3.782099 3.145289 2.165113 18 H 2.727154 3.046028 3.737605 2.519885 2.133231 19 O 2.377309 3.328567 2.659379 2.611166 1.439892 20 O 3.578369 4.380200 3.848415 3.943177 2.256242 21 O 2.926618 3.274837 2.598457 3.928110 2.489993 22 O 3.169378 3.856328 2.536409 3.939465 2.910005 23 H 2.774393 3.654566 2.329931 3.365759 2.370120 6 7 8 9 10 6 C 0.000000 7 H 1.307412 0.000000 8 C 1.507319 2.370026 0.000000 9 H 2.106427 2.685492 1.090178 0.000000 10 H 2.117263 2.551669 1.089112 1.750005 0.000000 11 C 2.554362 3.717664 1.530072 2.155364 2.162824 12 H 2.868585 4.022698 2.181565 3.071145 2.511018 13 H 3.481840 4.519747 2.161404 2.463987 2.507409 14 H 2.802416 4.061287 2.171931 2.527093 3.069971 15 C 2.555245 2.750030 3.000613 3.990892 2.658492 16 H 2.752304 2.525720 3.049096 3.873339 2.427047 17 H 2.880864 3.414956 2.833301 3.895500 2.444655 18 H 3.485745 3.564384 4.074215 5.068889 3.733917 19 O 2.318753 1.949387 3.696149 4.341553 3.863241 20 O 2.396550 1.297588 3.565227 3.967923 3.552967 21 O 1.364361 2.179845 2.317650 2.488648 3.240336 22 O 2.350666 2.585336 3.636297 3.784010 4.426322 23 H 2.281161 2.237288 3.753994 4.086145 4.354934 11 12 13 14 15 11 C 0.000000 12 H 1.089959 0.000000 13 H 1.088997 1.758867 0.000000 14 H 1.088675 1.764104 1.764569 0.000000 15 C 3.579994 3.104839 4.349019 4.266662 0.000000 16 H 3.966878 3.705925 4.596213 4.757563 1.087405 17 H 3.007543 2.340952 3.643805 3.812893 1.088814 18 H 4.534311 3.909291 5.312600 5.159860 1.089188 19 O 4.606097 4.492839 5.589142 4.841115 2.426121 20 O 4.831876 4.940732 5.672274 5.194124 2.840594 21 O 2.966665 3.461443 3.900859 2.688256 3.782794 22 O 4.337064 4.687479 5.308462 3.998349 4.380931 23 H 4.567786 4.748008 5.582079 4.417459 3.812021 16 17 18 19 20 16 H 0.000000 17 H 1.773821 0.000000 18 H 1.765471 1.765663 0.000000 19 O 2.684842 3.376064 2.666578 0.000000 20 O 2.538231 3.790644 3.304633 1.398941 0.000000 21 O 4.089087 4.060733 4.601540 2.940313 3.167221 22 O 4.693298 4.911325 4.975016 2.701875 3.065380 23 H 4.116436 4.506180 4.272802 1.813626 2.348891 21 22 23 21 O 0.000000 22 O 1.421150 0.000000 23 H 1.920085 0.977293 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 -0.351601 -0.616487 1.840185 2 1 0 0.648192 -0.907946 2.156728 3 1 0 -0.544617 0.391978 2.197896 4 1 0 -1.067398 -1.298413 2.298410 5 6 0 -0.458619 -0.714742 0.329567 6 6 0 0.349868 0.376442 -0.454466 7 1 0 -0.578148 0.322208 -1.373797 8 6 0 1.741985 0.083832 -0.952863 9 1 0 2.032504 0.907849 -1.604848 10 1 0 1.699837 -0.809965 -1.573762 11 6 0 2.787495 -0.088612 0.150899 12 1 0 2.572732 -0.955170 0.776170 13 1 0 3.773696 -0.234075 -0.287466 14 1 0 2.825546 0.790655 0.791722 15 6 0 -0.146146 -2.114508 -0.174442 16 1 0 -0.275872 -2.182396 -1.251945 17 1 0 0.871073 -2.405502 0.082665 18 1 0 -0.832782 -2.814688 0.299488 19 8 0 -1.807788 -0.353459 -0.020442 20 8 0 -1.786917 -0.148633 -1.404149 21 8 0 0.365359 1.623585 0.098595 22 8 0 -0.912702 2.158339 0.415243 23 1 0 -1.526280 1.401251 0.341479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5477775 1.2291834 0.9961377 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 632.3641917236 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 = 632.3469859250 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-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-ts052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000039 0.000082 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -537.132883232 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000002233 -0.000000892 0.000000068 2 1 0.000002821 0.000000100 -0.000000575 3 1 0.000001540 -0.000001281 0.000001000 4 1 0.000002969 -0.000001611 0.000001176 5 6 -0.000002442 -0.000001002 0.000000332 6 6 -0.000003617 0.000002182 -0.000001707 7 1 0.000000552 0.000000072 0.000002257 8 6 -0.000001116 0.000001181 -0.000001477 9 1 -0.000002944 0.000001439 -0.000001497 10 1 -0.000000969 0.000001507 -0.000001099 11 6 -0.000000531 0.000002631 -0.000002086 12 1 0.000001659 0.000002125 -0.000001758 13 1 -0.000000517 0.000002858 -0.000003074 14 1 -0.000000402 0.000001949 -0.000002345 15 6 0.000001768 0.000000403 0.000001000 16 1 0.000000655 -0.000000294 0.000000411 17 1 0.000001001 -0.000001016 -0.000000869 18 1 0.000002511 -0.000001041 0.000000867 19 8 0.000000011 -0.000002292 0.000007497 20 8 -0.000000555 -0.000001885 -0.000001962 21 8 0.000007581 -0.000004915 -0.000001866 22 8 -0.000010983 0.000002498 0.000001615 23 1 -0.000001225 -0.000002717 0.000004090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010983 RMS 0.000002587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009422 RMS 0.000001187 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 --- -0.07591 0.00073 0.00228 0.00309 0.00365 Eigenvalues --- 0.00566 0.00814 0.01870 0.02772 0.03133 Eigenvalues --- 0.03218 0.03614 0.03811 0.04327 0.04416 Eigenvalues --- 0.04442 0.04525 0.04580 0.04619 0.05960 Eigenvalues --- 0.06291 0.06686 0.07239 0.07606 0.09366 Eigenvalues --- 0.11044 0.11825 0.11949 0.12029 0.12401 Eigenvalues --- 0.13878 0.14135 0.14482 0.14761 0.15155 Eigenvalues --- 0.15868 0.16923 0.18483 0.19558 0.20034 Eigenvalues --- 0.21160 0.21929 0.24069 0.25312 0.26778 Eigenvalues --- 0.27611 0.29146 0.30981 0.32595 0.32698 Eigenvalues --- 0.32929 0.33077 0.33110 0.33256 0.33452 Eigenvalues --- 0.33554 0.33616 0.33779 0.34084 0.34193 Eigenvalues --- 0.34795 0.40334 0.60046 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.74116 0.59109 0.12096 -0.10850 0.10258 A19 R5 A39 D35 D12 1 0.08322 -0.07319 0.06668 -0.05867 -0.05614 RFO step: Lambda0=1.651494913D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008638 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R2 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R4 2.86783 0.00000 0.00000 0.00000 0.00000 2.86782 R5 2.96334 0.00000 0.00000 0.00000 0.00000 2.96334 R6 2.87276 0.00000 0.00000 0.00000 0.00000 2.87276 R7 2.72100 0.00000 0.00000 -0.00001 -0.00001 2.72099 R8 2.47065 0.00000 0.00000 0.00002 0.00002 2.47067 R9 2.84842 0.00000 0.00000 0.00000 0.00000 2.84842 R10 2.57827 0.00000 0.00000 -0.00001 -0.00001 2.57826 R11 2.45209 0.00000 0.00000 -0.00003 -0.00003 2.45205 R12 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R13 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R14 2.89142 0.00000 0.00000 0.00000 0.00000 2.89142 R15 2.05972 0.00000 0.00000 0.00000 0.00000 2.05973 R16 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R17 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 R18 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R19 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R20 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R21 2.64361 0.00000 0.00000 0.00002 0.00002 2.64364 R22 2.68558 0.00001 0.00000 0.00004 0.00004 2.68563 R23 1.84682 0.00000 0.00000 0.00001 0.00001 1.84683 A1 1.89203 0.00000 0.00000 -0.00001 -0.00001 1.89203 A2 1.88969 0.00000 0.00000 0.00001 0.00001 1.88970 A3 1.91444 0.00000 0.00000 -0.00001 -0.00001 1.91443 A4 1.90232 0.00000 0.00000 0.00000 0.00000 1.90232 A5 1.95521 0.00000 0.00000 0.00000 0.00000 1.95520 A6 1.90895 0.00000 0.00000 0.00001 0.00001 1.90896 A7 2.00014 0.00000 0.00000 -0.00002 -0.00002 2.00012 A8 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A9 1.86690 0.00000 0.00000 0.00001 0.00001 1.86691 A10 1.94871 0.00000 0.00000 0.00001 0.00001 1.94872 A11 1.75886 0.00000 0.00000 0.00000 0.00000 1.75886 A12 1.92094 0.00000 0.00000 0.00000 0.00000 1.92095 A13 1.52753 0.00000 0.00000 -0.00001 -0.00001 1.52752 A14 2.10181 0.00000 0.00000 -0.00002 -0.00002 2.10179 A15 2.02556 0.00000 0.00000 -0.00001 -0.00001 2.02555 A16 1.99874 0.00000 0.00000 0.00003 0.00003 1.99877 A17 1.90818 0.00000 0.00000 -0.00001 -0.00001 1.90817 A18 1.87653 0.00000 0.00000 0.00001 0.00001 1.87654 A19 2.33606 0.00000 0.00000 0.00000 0.00000 2.33606 A20 1.87249 0.00000 0.00000 0.00001 0.00001 1.87250 A21 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A22 1.99812 0.00000 0.00000 -0.00001 -0.00001 1.99811 A23 1.86468 0.00000 0.00000 0.00000 0.00000 1.86468 A24 1.91189 0.00000 0.00000 0.00001 0.00001 1.91190 A25 1.92326 0.00000 0.00000 -0.00001 -0.00001 1.92325 A26 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A27 1.92141 0.00000 0.00000 0.00000 0.00000 1.92142 A28 1.93637 0.00000 0.00000 0.00000 0.00000 1.93637 A29 1.87881 0.00000 0.00000 0.00000 0.00000 1.87880 A30 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A31 1.88933 0.00000 0.00000 0.00000 0.00000 1.88933 A32 1.94066 0.00000 0.00000 0.00001 0.00001 1.94066 A33 1.93888 0.00000 0.00000 0.00001 0.00001 1.93889 A34 1.89450 0.00000 0.00000 -0.00001 -0.00001 1.89449 A35 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A36 1.89212 0.00000 0.00000 0.00000 0.00000 1.89211 A37 1.89063 0.00000 0.00000 0.00000 0.00000 1.89062 A38 1.83712 0.00000 0.00000 -0.00001 -0.00001 1.83711 A39 1.61470 0.00000 0.00000 0.00000 0.00000 1.61470 A40 2.00872 0.00000 0.00000 -0.00002 -0.00002 2.00871 A41 1.82999 0.00000 0.00000 -0.00002 -0.00002 1.82997 D1 -1.23500 0.00000 0.00000 0.00018 0.00018 -1.23483 D2 1.00845 0.00000 0.00000 0.00017 0.00017 1.00862 D3 3.11485 0.00000 0.00000 0.00018 0.00018 3.11503 D4 0.86692 0.00000 0.00000 0.00016 0.00016 0.86708 D5 3.11038 0.00000 0.00000 0.00015 0.00015 3.11053 D6 -1.06641 0.00000 0.00000 0.00016 0.00016 -1.06625 D7 2.97808 0.00000 0.00000 0.00017 0.00017 2.97825 D8 -1.06165 0.00000 0.00000 0.00016 0.00016 -1.06149 D9 1.04475 0.00000 0.00000 0.00017 0.00017 1.04492 D10 -2.58377 0.00000 0.00000 -0.00002 -0.00002 -2.58379 D11 1.65478 0.00000 0.00000 -0.00004 -0.00004 1.65474 D12 -0.65792 0.00000 0.00000 -0.00003 -0.00003 -0.65795 D13 1.45264 0.00000 0.00000 0.00000 0.00000 1.45263 D14 -0.59200 0.00000 0.00000 -0.00003 -0.00003 -0.59202 D15 -2.90470 0.00000 0.00000 -0.00001 -0.00001 -2.90471 D16 -0.58634 0.00000 0.00000 -0.00001 -0.00001 -0.58635 D17 -2.63097 0.00000 0.00000 -0.00004 -0.00004 -2.63101 D18 1.33951 0.00000 0.00000 -0.00002 -0.00002 1.33949 D19 3.09126 0.00000 0.00000 0.00015 0.00015 3.09140 D20 -1.06556 0.00000 0.00000 0.00015 0.00015 -1.06540 D21 1.01140 0.00000 0.00000 0.00015 0.00015 1.01155 D22 -0.92165 0.00000 0.00000 0.00012 0.00012 -0.92152 D23 1.20472 0.00000 0.00000 0.00013 0.00013 1.20486 D24 -3.00150 0.00000 0.00000 0.00013 0.00013 -3.00137 D25 1.01648 0.00000 0.00000 0.00013 0.00013 1.01662 D26 -3.14033 0.00000 0.00000 0.00014 0.00014 -3.14019 D27 -1.06337 0.00000 0.00000 0.00014 0.00014 -1.06323 D28 2.90586 0.00000 0.00000 0.00000 0.00000 2.90585 D29 0.81021 0.00000 0.00000 0.00001 0.00001 0.81023 D30 -1.24916 0.00000 0.00000 0.00000 0.00000 -1.24916 D31 0.28669 0.00000 0.00000 0.00000 0.00000 0.28669 D32 2.42480 0.00000 0.00000 -0.00002 -0.00002 2.42479 D33 -1.75170 0.00000 0.00000 0.00001 0.00001 -1.75169 D34 2.97460 0.00000 0.00000 -0.00008 -0.00008 2.97452 D35 0.96867 0.00000 0.00000 -0.00009 -0.00009 0.96858 D36 -1.18311 0.00000 0.00000 -0.00007 -0.00007 -1.18318 D37 1.18942 0.00000 0.00000 -0.00008 -0.00008 1.18934 D38 -0.81651 0.00000 0.00000 -0.00009 -0.00009 -0.81660 D39 -2.96829 0.00000 0.00000 -0.00008 -0.00008 -2.96836 D40 -0.93466 0.00000 0.00000 -0.00010 -0.00010 -0.93476 D41 -2.94060 0.00000 0.00000 -0.00011 -0.00011 -2.94071 D42 1.19081 0.00000 0.00000 -0.00009 -0.00009 1.19072 D43 -0.90975 0.00000 0.00000 -0.00007 -0.00007 -0.90983 D44 0.78183 0.00000 0.00000 -0.00009 -0.00009 0.78174 D45 2.96145 0.00000 0.00000 -0.00005 -0.00005 2.96140 D46 0.17698 0.00000 0.00000 0.00001 0.00001 0.17699 D47 1.11788 0.00000 0.00000 0.00003 0.00003 1.11792 D48 -3.07967 0.00000 0.00000 0.00003 0.00003 -3.07964 D49 -0.98868 0.00000 0.00000 0.00003 0.00003 -0.98865 D50 -3.06153 0.00000 0.00000 0.00004 0.00004 -3.06148 D51 -0.97590 0.00000 0.00000 0.00004 0.00004 -0.97586 D52 1.11509 0.00000 0.00000 0.00004 0.00004 1.11514 D53 -1.01490 0.00000 0.00000 0.00005 0.00005 -1.01486 D54 1.07073 0.00000 0.00000 0.00004 0.00004 1.07077 D55 -3.12147 0.00000 0.00000 0.00005 0.00005 -3.12142 D56 -0.59339 0.00000 0.00000 -0.00001 -0.00001 -0.59340 D57 0.21866 0.00000 0.00000 0.00032 0.00032 0.21898 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.139404D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5681 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5202 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4399 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3074 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5073 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3644 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2976 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0891 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5301 -DE/DX = 0.0 ! ! R15 R(11,12) 1.09 -DE/DX = 0.0 ! ! R16 R(11,13) 1.089 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0874 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3989 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4212 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4056 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2714 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6894 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9948 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.0251 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3749 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.5995 -DE/DX = 0.0 ! ! A8 A(1,5,15) 112.0329 -DE/DX = 0.0 ! ! A9 A(1,5,19) 106.9654 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.653 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.7753 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.062 -DE/DX = 0.0 ! ! A13 A(5,6,7) 87.5208 -DE/DX = 0.0 ! ! A14 A(5,6,8) 120.4247 -DE/DX = 0.0 ! ! A15 A(5,6,21) 116.0558 -DE/DX = 0.0 ! ! A16 A(7,6,8) 114.5196 -DE/DX = 0.0 ! ! A17 A(7,6,21) 109.3304 -DE/DX = 0.0 ! ! A18 A(8,6,21) 107.5174 -DE/DX = 0.0 ! ! A19 A(6,7,20) 133.8463 -DE/DX = 0.0 ! ! A20 A(6,8,9) 107.2857 -DE/DX = 0.0 ! ! A21 A(6,8,10) 108.1843 -DE/DX = 0.0 ! ! A22 A(6,8,11) 114.4839 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.8382 -DE/DX = 0.0 ! ! A24 A(9,8,11) 109.5432 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.1945 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.6414 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.0889 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.9456 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.6477 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.139 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.2507 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.1915 -DE/DX = 0.0 ! ! A33 A(5,15,17) 111.0896 -DE/DX = 0.0 ! ! A34 A(5,15,18) 108.5467 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.1931 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.4103 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.3249 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.2595 -DE/DX = 0.0 ! ! A39 A(7,20,19) 92.5155 -DE/DX = 0.0 ! ! A40 A(6,21,22) 115.0914 -DE/DX = 0.0 ! ! A41 A(21,22,23) 104.851 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.7604 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 57.78 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 178.4679 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 49.6711 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.2116 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -61.1005 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.6314 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.8282 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 59.8597 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -148.0391 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 94.812 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) -37.6961 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 83.2299 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -33.9189 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -166.4271 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -33.5946 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -150.7435 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 76.7484 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 177.1159 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -61.0521 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 57.9489 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -52.8065 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 69.0256 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.9734 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 58.2402 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -179.9277 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.9267 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 166.4934 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 46.4218 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -71.5718 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) 16.4262 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 138.9311 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -100.3648 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 170.4322 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) 55.5004 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) -67.7871 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) 68.149 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -46.7828 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) -170.0703 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -53.5523 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) -168.4841 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) 68.2284 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -52.125 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) 44.7953 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 169.6786 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) 10.1402 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 64.05 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -176.4522 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -56.6473 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -175.4125 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -55.9147 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 63.8902 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -58.1496 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 61.3482 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) -178.8469 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) -33.9989 -DE/DX = 0.0 ! ! D57 D(6,21,22,23) 12.5285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380196 -0.612710 1.834389 2 1 0 0.610711 -0.924402 2.159480 3 1 0 -0.555837 0.399410 2.190727 4 1 0 -1.113597 -1.280058 2.286195 5 6 0 -0.476104 -0.708577 0.322872 6 6 0 0.361074 0.366111 -0.453801 7 1 0 -0.559859 0.330807 -1.381143 8 6 0 1.751240 0.045429 -0.940228 9 1 0 2.064021 0.863478 -1.589421 10 1 0 1.696374 -0.847249 -1.561742 11 6 0 2.783451 -0.148303 0.172485 12 1 0 2.545777 -1.010416 0.795608 13 1 0 3.770260 -0.313654 -0.257376 14 1 0 2.833754 0.729928 0.813884 15 6 0 -0.187694 -2.114319 -0.178846 16 1 0 -0.309437 -2.179422 -1.257451 17 1 0 0.821159 -2.425891 0.086962 18 1 0 -0.892447 -2.800509 0.288911 19 8 0 -1.814599 -0.319994 -0.038684 20 8 0 -1.777608 -0.115450 -1.422096 21 8 0 0.397033 1.612611 0.099756 22 8 0 -0.872628 2.173101 0.405500 23 1 0 -1.500753 1.428606 0.326198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088455 0.000000 3 H 1.087296 1.764735 0.000000 4 H 1.089660 1.765159 1.772237 0.000000 5 C 1.517588 2.144965 2.173218 2.141874 0.000000 6 C 2.596803 2.925232 2.799173 3.520242 1.568134 7 H 3.355913 3.934691 3.572531 4.043622 1.997749 8 C 3.560150 3.442320 3.905226 4.513758 2.669271 9 H 4.458229 4.400328 4.622612 5.450909 3.546894 10 H 3.987589 3.877127 4.550565 4.784337 2.879351 11 C 3.603646 3.044877 3.940068 4.575546 3.310773 12 H 3.130265 2.368971 3.681573 3.960502 3.073492 13 H 4.657382 4.024544 5.021632 5.590684 4.303982 14 H 3.629543 3.080480 3.673455 4.667904 3.642190 15 C 2.518929 2.742466 3.474081 2.762194 1.520201 16 H 3.466854 3.754620 4.312891 3.743389 2.165314 17 H 2.790051 2.567896 3.782099 3.145289 2.165113 18 H 2.727154 3.046028 3.737605 2.519885 2.133231 19 O 2.377309 3.328567 2.659379 2.611166 1.439892 20 O 3.578369 4.380200 3.848415 3.943177 2.256242 21 O 2.926618 3.274837 2.598457 3.928110 2.489993 22 O 3.169378 3.856328 2.536409 3.939465 2.910005 23 H 2.774393 3.654566 2.329931 3.365759 2.370120 6 7 8 9 10 6 C 0.000000 7 H 1.307412 0.000000 8 C 1.507319 2.370026 0.000000 9 H 2.106427 2.685492 1.090178 0.000000 10 H 2.117263 2.551669 1.089112 1.750005 0.000000 11 C 2.554362 3.717664 1.530072 2.155364 2.162824 12 H 2.868585 4.022698 2.181565 3.071145 2.511018 13 H 3.481840 4.519747 2.161404 2.463987 2.507409 14 H 2.802416 4.061287 2.171931 2.527093 3.069971 15 C 2.555245 2.750030 3.000613 3.990892 2.658492 16 H 2.752304 2.525720 3.049096 3.873339 2.427047 17 H 2.880864 3.414956 2.833301 3.895500 2.444655 18 H 3.485745 3.564384 4.074215 5.068889 3.733917 19 O 2.318753 1.949387 3.696149 4.341553 3.863241 20 O 2.396550 1.297588 3.565227 3.967923 3.552967 21 O 1.364361 2.179845 2.317650 2.488648 3.240336 22 O 2.350666 2.585336 3.636297 3.784010 4.426322 23 H 2.281161 2.237288 3.753994 4.086145 4.354934 11 12 13 14 15 11 C 0.000000 12 H 1.089959 0.000000 13 H 1.088997 1.758867 0.000000 14 H 1.088675 1.764104 1.764569 0.000000 15 C 3.579994 3.104839 4.349019 4.266662 0.000000 16 H 3.966878 3.705925 4.596213 4.757563 1.087405 17 H 3.007543 2.340952 3.643805 3.812893 1.088814 18 H 4.534311 3.909291 5.312600 5.159860 1.089188 19 O 4.606097 4.492839 5.589142 4.841115 2.426121 20 O 4.831876 4.940732 5.672274 5.194124 2.840594 21 O 2.966665 3.461443 3.900859 2.688256 3.782794 22 O 4.337064 4.687479 5.308462 3.998349 4.380931 23 H 4.567786 4.748008 5.582079 4.417459 3.812021 16 17 18 19 20 16 H 0.000000 17 H 1.773821 0.000000 18 H 1.765471 1.765663 0.000000 19 O 2.684842 3.376064 2.666578 0.000000 20 O 2.538231 3.790644 3.304633 1.398941 0.000000 21 O 4.089087 4.060733 4.601540 2.940313 3.167221 22 O 4.693298 4.911325 4.975016 2.701875 3.065380 23 H 4.116436 4.506180 4.272802 1.813626 2.348891 21 22 23 21 O 0.000000 22 O 1.421150 0.000000 23 H 1.920085 0.977293 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 -0.351601 -0.616487 1.840185 2 1 0 0.648192 -0.907946 2.156728 3 1 0 -0.544617 0.391978 2.197896 4 1 0 -1.067398 -1.298413 2.298410 5 6 0 -0.458619 -0.714742 0.329567 6 6 0 0.349868 0.376442 -0.454466 7 1 0 -0.578148 0.322208 -1.373797 8 6 0 1.741985 0.083832 -0.952863 9 1 0 2.032504 0.907849 -1.604848 10 1 0 1.699837 -0.809965 -1.573762 11 6 0 2.787495 -0.088612 0.150899 12 1 0 2.572732 -0.955170 0.776170 13 1 0 3.773696 -0.234075 -0.287466 14 1 0 2.825546 0.790655 0.791722 15 6 0 -0.146146 -2.114508 -0.174442 16 1 0 -0.275872 -2.182396 -1.251945 17 1 0 0.871073 -2.405502 0.082665 18 1 0 -0.832782 -2.814688 0.299488 19 8 0 -1.807788 -0.353459 -0.020442 20 8 0 -1.786917 -0.148633 -1.404149 21 8 0 0.365359 1.623585 0.098595 22 8 0 -0.912702 2.158339 0.415243 23 1 0 -1.526280 1.401251 0.341479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5477775 1.2291834 0.9961377 ********************************************************************** 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 -- -19.35643 -19.33250 -19.31981 -19.30783 -10.37955 Alpha occ. eigenvalues -- -10.37774 -10.31151 -10.29602 -10.29461 -10.29373 Alpha occ. eigenvalues -- -1.27549 -1.24858 -1.05370 -0.99675 -0.91243 Alpha occ. eigenvalues -- -0.87722 -0.81518 -0.80670 -0.73738 -0.70044 Alpha occ. eigenvalues -- -0.63802 -0.62481 -0.59940 -0.57231 -0.56331 Alpha occ. eigenvalues -- -0.55017 -0.53552 -0.51888 -0.50773 -0.50669 Alpha occ. eigenvalues -- -0.49841 -0.48867 -0.48259 -0.46525 -0.45361 Alpha occ. eigenvalues -- -0.44867 -0.43628 -0.42242 -0.38853 -0.35010 Alpha occ. eigenvalues -- -0.31045 Alpha virt. eigenvalues -- 0.02545 0.03194 0.03664 0.04204 0.05262 Alpha virt. eigenvalues -- 0.05355 0.05589 0.05885 0.06306 0.07564 Alpha virt. eigenvalues -- 0.07873 0.07991 0.08160 0.09019 0.09820 Alpha virt. eigenvalues -- 0.10676 0.11121 0.11281 0.11368 0.11895 Alpha virt. eigenvalues -- 0.11969 0.12940 0.13156 0.13574 0.14155 Alpha virt. eigenvalues -- 0.14569 0.14770 0.14967 0.15363 0.15983 Alpha virt. eigenvalues -- 0.16406 0.16756 0.16935 0.17713 0.17965 Alpha virt. eigenvalues -- 0.18518 0.18906 0.19623 0.20011 0.20594 Alpha virt. eigenvalues -- 0.21399 0.22053 0.22384 0.22662 0.23343 Alpha virt. eigenvalues -- 0.23620 0.24229 0.24395 0.24632 0.24840 Alpha virt. eigenvalues -- 0.26078 0.26241 0.26949 0.27435 0.27923 Alpha virt. eigenvalues -- 0.28003 0.28378 0.29313 0.29485 0.29641 Alpha virt. eigenvalues -- 0.29909 0.30204 0.30912 0.31348 0.31904 Alpha virt. eigenvalues -- 0.32613 0.32880 0.33693 0.33855 0.34232 Alpha virt. eigenvalues -- 0.34531 0.35503 0.35848 0.36069 0.36627 Alpha virt. eigenvalues -- 0.36898 0.37526 0.37850 0.37899 0.38565 Alpha virt. eigenvalues -- 0.38728 0.39175 0.39875 0.40358 0.40527 Alpha virt. eigenvalues -- 0.41418 0.42204 0.42564 0.42984 0.43535 Alpha virt. eigenvalues -- 0.43768 0.44325 0.44788 0.44918 0.45251 Alpha virt. eigenvalues -- 0.45626 0.46249 0.46813 0.47023 0.47470 Alpha virt. eigenvalues -- 0.47706 0.48185 0.48685 0.49520 0.49892 Alpha virt. eigenvalues -- 0.49994 0.50545 0.51032 0.51467 0.52557 Alpha virt. eigenvalues -- 0.52987 0.53196 0.53304 0.54307 0.54430 Alpha virt. eigenvalues -- 0.55400 0.56100 0.56918 0.57337 0.57805 Alpha virt. eigenvalues -- 0.58041 0.58521 0.58984 0.59201 0.59834 Alpha virt. eigenvalues -- 0.60215 0.61043 0.61496 0.61735 0.62135 Alpha virt. eigenvalues -- 0.62727 0.63356 0.63865 0.64185 0.64612 Alpha virt. eigenvalues -- 0.65861 0.66121 0.66633 0.67198 0.67851 Alpha virt. eigenvalues -- 0.68287 0.69818 0.70220 0.70991 0.71513 Alpha virt. eigenvalues -- 0.72531 0.73055 0.73656 0.74236 0.75190 Alpha virt. eigenvalues -- 0.76039 0.76523 0.76732 0.77473 0.78099 Alpha virt. eigenvalues -- 0.78535 0.79101 0.79960 0.80495 0.81245 Alpha virt. eigenvalues -- 0.81734 0.82354 0.82536 0.83022 0.83725 Alpha virt. eigenvalues -- 0.83930 0.84588 0.84953 0.85699 0.86025 Alpha virt. eigenvalues -- 0.86623 0.87762 0.88341 0.88947 0.89232 Alpha virt. eigenvalues -- 0.89997 0.90586 0.91149 0.91738 0.91824 Alpha virt. eigenvalues -- 0.92345 0.92662 0.93102 0.94356 0.94820 Alpha virt. eigenvalues -- 0.95830 0.96058 0.96675 0.97782 0.97797 Alpha virt. eigenvalues -- 0.98644 0.99120 0.99612 1.00446 1.00749 Alpha virt. eigenvalues -- 1.01587 1.02226 1.03111 1.03196 1.03740 Alpha virt. eigenvalues -- 1.04619 1.04788 1.06096 1.06338 1.06853 Alpha virt. eigenvalues -- 1.06999 1.07343 1.08797 1.09435 1.09871 Alpha virt. eigenvalues -- 1.11051 1.11803 1.12204 1.12900 1.12950 Alpha virt. eigenvalues -- 1.14209 1.14537 1.14925 1.15451 1.16512 Alpha virt. eigenvalues -- 1.17558 1.17791 1.18083 1.18646 1.19657 Alpha virt. eigenvalues -- 1.20239 1.21030 1.21259 1.21684 1.22621 Alpha virt. eigenvalues -- 1.23515 1.23745 1.24557 1.25009 1.25716 Alpha virt. eigenvalues -- 1.26513 1.27559 1.28450 1.29076 1.29904 Alpha virt. eigenvalues -- 1.30884 1.31815 1.32078 1.32939 1.33422 Alpha virt. eigenvalues -- 1.33678 1.34928 1.35871 1.36528 1.37396 Alpha virt. eigenvalues -- 1.38035 1.38832 1.39382 1.39983 1.41220 Alpha virt. eigenvalues -- 1.41456 1.42061 1.42542 1.43041 1.43738 Alpha virt. eigenvalues -- 1.44166 1.45627 1.46584 1.46907 1.47852 Alpha virt. eigenvalues -- 1.48475 1.48682 1.49369 1.50617 1.50971 Alpha virt. eigenvalues -- 1.51687 1.52561 1.52909 1.53720 1.54194 Alpha virt. eigenvalues -- 1.55513 1.55652 1.55671 1.56562 1.57026 Alpha virt. eigenvalues -- 1.58177 1.59114 1.59447 1.60282 1.60907 Alpha virt. eigenvalues -- 1.61031 1.62299 1.62530 1.63141 1.63451 Alpha virt. eigenvalues -- 1.64330 1.64667 1.65093 1.65443 1.66257 Alpha virt. eigenvalues -- 1.67471 1.67624 1.68882 1.69020 1.69753 Alpha virt. eigenvalues -- 1.69892 1.70985 1.71630 1.72808 1.73829 Alpha virt. eigenvalues -- 1.74529 1.74796 1.75603 1.75978 1.77129 Alpha virt. eigenvalues -- 1.77376 1.78046 1.79004 1.79805 1.80406 Alpha virt. eigenvalues -- 1.81106 1.81743 1.82307 1.83210 1.83844 Alpha virt. eigenvalues -- 1.84896 1.85408 1.86569 1.86942 1.87868 Alpha virt. eigenvalues -- 1.88917 1.91043 1.91096 1.91965 1.93038 Alpha virt. eigenvalues -- 1.93415 1.94986 1.95634 1.96886 1.97228 Alpha virt. eigenvalues -- 1.97735 1.98687 1.99610 2.00002 2.00445 Alpha virt. eigenvalues -- 2.01553 2.02579 2.03939 2.04238 2.04932 Alpha virt. eigenvalues -- 2.05160 2.07485 2.07551 2.09275 2.10010 Alpha virt. eigenvalues -- 2.11261 2.12267 2.12673 2.13165 2.13798 Alpha virt. eigenvalues -- 2.15127 2.16078 2.17412 2.18521 2.19167 Alpha virt. eigenvalues -- 2.19841 2.20699 2.22549 2.22796 2.23681 Alpha virt. eigenvalues -- 2.24490 2.25583 2.25974 2.26209 2.27111 Alpha virt. eigenvalues -- 2.28440 2.29721 2.30732 2.32271 2.33003 Alpha virt. eigenvalues -- 2.34741 2.35061 2.35383 2.35783 2.36795 Alpha virt. eigenvalues -- 2.37366 2.37956 2.39632 2.40051 2.41659 Alpha virt. eigenvalues -- 2.42412 2.43860 2.45273 2.46050 2.49561 Alpha virt. eigenvalues -- 2.50366 2.51687 2.53313 2.54080 2.54590 Alpha virt. eigenvalues -- 2.57435 2.57750 2.59359 2.60055 2.62367 Alpha virt. eigenvalues -- 2.64172 2.64685 2.66943 2.68439 2.71157 Alpha virt. eigenvalues -- 2.72221 2.72874 2.73661 2.76319 2.77418 Alpha virt. eigenvalues -- 2.80546 2.81217 2.82529 2.83853 2.84702 Alpha virt. eigenvalues -- 2.86742 2.88834 2.90396 2.92274 2.93150 Alpha virt. eigenvalues -- 2.94617 2.97018 2.98671 2.99618 3.03338 Alpha virt. eigenvalues -- 3.04758 3.06950 3.07369 3.09188 3.10519 Alpha virt. eigenvalues -- 3.12398 3.14788 3.17071 3.18014 3.19682 Alpha virt. eigenvalues -- 3.20981 3.22918 3.24403 3.25654 3.27886 Alpha virt. eigenvalues -- 3.28168 3.29185 3.31716 3.32197 3.34496 Alpha virt. eigenvalues -- 3.35724 3.36002 3.38225 3.39700 3.40530 Alpha virt. eigenvalues -- 3.41199 3.43025 3.43535 3.44030 3.44731 Alpha virt. eigenvalues -- 3.46009 3.46865 3.48205 3.48984 3.50144 Alpha virt. eigenvalues -- 3.51861 3.52398 3.53193 3.54348 3.56300 Alpha virt. eigenvalues -- 3.57106 3.57328 3.58559 3.60863 3.61944 Alpha virt. eigenvalues -- 3.62722 3.64141 3.64773 3.65220 3.66901 Alpha virt. eigenvalues -- 3.67618 3.68001 3.69406 3.70784 3.71703 Alpha virt. eigenvalues -- 3.72493 3.72895 3.73735 3.75038 3.75787 Alpha virt. eigenvalues -- 3.76582 3.79013 3.79226 3.81514 3.81994 Alpha virt. eigenvalues -- 3.83188 3.83896 3.84414 3.85141 3.86417 Alpha virt. eigenvalues -- 3.87755 3.88758 3.90965 3.92632 3.93305 Alpha virt. eigenvalues -- 3.93845 3.95558 3.97008 3.98564 3.99046 Alpha virt. eigenvalues -- 4.00406 4.01199 4.03022 4.03720 4.05279 Alpha virt. eigenvalues -- 4.06405 4.07428 4.07777 4.08745 4.09510 Alpha virt. eigenvalues -- 4.10791 4.12189 4.13002 4.14420 4.15396 Alpha virt. eigenvalues -- 4.15728 4.18408 4.18938 4.19621 4.20149 Alpha virt. eigenvalues -- 4.21947 4.23290 4.24358 4.26399 4.28311 Alpha virt. eigenvalues -- 4.29635 4.30119 4.31367 4.32045 4.32980 Alpha virt. eigenvalues -- 4.34254 4.35632 4.36587 4.37669 4.38407 Alpha virt. eigenvalues -- 4.41794 4.43373 4.44502 4.45157 4.46235 Alpha virt. eigenvalues -- 4.48494 4.50602 4.50724 4.52797 4.54320 Alpha virt. eigenvalues -- 4.56084 4.57894 4.59429 4.60316 4.61143 Alpha virt. eigenvalues -- 4.62361 4.63190 4.66233 4.66683 4.66842 Alpha virt. eigenvalues -- 4.67760 4.69281 4.70012 4.71634 4.72424 Alpha virt. eigenvalues -- 4.73839 4.75400 4.76871 4.77612 4.78102 Alpha virt. eigenvalues -- 4.80070 4.80642 4.83174 4.83756 4.86154 Alpha virt. eigenvalues -- 4.86416 4.89846 4.91054 4.92240 4.92670 Alpha virt. eigenvalues -- 4.93538 4.95406 4.97103 4.98001 4.99045 Alpha virt. eigenvalues -- 4.99906 5.02993 5.03776 5.04542 5.07264 Alpha virt. eigenvalues -- 5.08779 5.09480 5.10776 5.12020 5.13230 Alpha virt. eigenvalues -- 5.14108 5.15914 5.16598 5.17225 5.18658 Alpha virt. eigenvalues -- 5.20694 5.21423 5.22031 5.24813 5.26330 Alpha virt. eigenvalues -- 5.27816 5.29164 5.30788 5.31752 5.33057 Alpha virt. eigenvalues -- 5.33866 5.35000 5.38680 5.40541 5.42459 Alpha virt. eigenvalues -- 5.42766 5.44084 5.45324 5.46475 5.47512 Alpha virt. eigenvalues -- 5.50335 5.50803 5.53414 5.56099 5.57430 Alpha virt. eigenvalues -- 5.60051 5.62064 5.62692 5.65294 5.66788 Alpha virt. eigenvalues -- 5.71887 5.80137 5.81281 5.83973 5.86958 Alpha virt. eigenvalues -- 5.89837 5.91372 5.94721 5.94970 5.96302 Alpha virt. eigenvalues -- 5.98732 5.99894 6.02029 6.03141 6.07047 Alpha virt. eigenvalues -- 6.08251 6.09182 6.11209 6.12864 6.14626 Alpha virt. eigenvalues -- 6.18382 6.23954 6.28830 6.29618 6.37110 Alpha virt. eigenvalues -- 6.39441 6.43446 6.52115 6.53836 6.55588 Alpha virt. eigenvalues -- 6.57935 6.60162 6.61955 6.63135 6.64713 Alpha virt. eigenvalues -- 6.67407 6.68284 6.69557 6.70986 6.72514 Alpha virt. eigenvalues -- 6.74884 6.77237 6.78459 6.80364 6.81676 Alpha virt. eigenvalues -- 6.82930 6.89657 6.92686 6.97571 6.97639 Alpha virt. eigenvalues -- 6.98969 7.00211 7.03713 7.05531 7.09888 Alpha virt. eigenvalues -- 7.11229 7.13363 7.14580 7.17527 7.17828 Alpha virt. eigenvalues -- 7.22335 7.31862 7.33353 7.36646 7.45788 Alpha virt. eigenvalues -- 7.49887 7.52049 7.55029 7.60047 7.65525 Alpha virt. eigenvalues -- 7.66979 7.76222 7.93614 8.04134 8.06830 Alpha virt. eigenvalues -- 8.25740 8.47153 8.54542 14.63287 15.74690 Alpha virt. eigenvalues -- 15.87439 16.32721 17.26971 17.77600 18.04002 Alpha virt. eigenvalues -- 18.37501 19.23796 19.88628 Beta occ. eigenvalues -- -19.35223 -19.33138 -19.31894 -19.29697 -10.37905 Beta occ. eigenvalues -- -10.37237 -10.31176 -10.29595 -10.29413 -10.29369 Beta occ. eigenvalues -- -1.26791 -1.23801 -1.04741 -0.97982 -0.90573 Beta occ. eigenvalues -- -0.87292 -0.81409 -0.79706 -0.73399 -0.69683 Beta occ. eigenvalues -- -0.62489 -0.61236 -0.59055 -0.56516 -0.55814 Beta occ. eigenvalues -- -0.54581 -0.52555 -0.51103 -0.50491 -0.50142 Beta occ. eigenvalues -- -0.49151 -0.48590 -0.47909 -0.46250 -0.45106 Beta occ. eigenvalues -- -0.44121 -0.41986 -0.41304 -0.35827 -0.33436 Beta virt. eigenvalues -- -0.06219 0.02596 0.03260 0.03704 0.04251 Beta virt. eigenvalues -- 0.05314 0.05417 0.05651 0.05931 0.06370 Beta virt. eigenvalues -- 0.07666 0.07932 0.08068 0.08244 0.09237 Beta virt. eigenvalues -- 0.09948 0.10791 0.11213 0.11354 0.11430 Beta virt. eigenvalues -- 0.11983 0.12027 0.13212 0.13410 0.13661 Beta virt. eigenvalues -- 0.14208 0.14629 0.14818 0.15059 0.15419 Beta virt. eigenvalues -- 0.16120 0.16462 0.16807 0.17021 0.17787 Beta virt. eigenvalues -- 0.18071 0.18602 0.18953 0.19878 0.20096 Beta virt. eigenvalues -- 0.20777 0.21579 0.22223 0.22601 0.22862 Beta virt. eigenvalues -- 0.23497 0.23857 0.24426 0.24679 0.24835 Beta virt. eigenvalues -- 0.25025 0.26163 0.26461 0.26972 0.27650 Beta virt. eigenvalues -- 0.28007 0.28176 0.28492 0.29414 0.29539 Beta virt. eigenvalues -- 0.29816 0.29979 0.30394 0.31206 0.31650 Beta virt. eigenvalues -- 0.31982 0.32730 0.32990 0.33780 0.33954 Beta virt. eigenvalues -- 0.34352 0.34715 0.35570 0.35909 0.36141 Beta virt. eigenvalues -- 0.36715 0.37055 0.37627 0.37939 0.37990 Beta virt. eigenvalues -- 0.38708 0.38862 0.39372 0.40070 0.40545 Beta virt. eigenvalues -- 0.40609 0.41461 0.42285 0.42674 0.43056 Beta virt. eigenvalues -- 0.43619 0.43836 0.44459 0.44855 0.45011 Beta virt. eigenvalues -- 0.45423 0.45748 0.46361 0.46960 0.47123 Beta virt. eigenvalues -- 0.47507 0.47786 0.48317 0.48730 0.49664 Beta virt. eigenvalues -- 0.49952 0.50056 0.50670 0.51095 0.51560 Beta virt. eigenvalues -- 0.52723 0.53055 0.53285 0.53376 0.54480 Beta virt. eigenvalues -- 0.54557 0.55481 0.56186 0.56979 0.57386 Beta virt. eigenvalues -- 0.57904 0.58097 0.58602 0.59106 0.59266 Beta virt. eigenvalues -- 0.59886 0.60305 0.61123 0.61639 0.61831 Beta virt. eigenvalues -- 0.62175 0.62818 0.63457 0.64009 0.64250 Beta virt. eigenvalues -- 0.64654 0.65917 0.66154 0.66705 0.67237 Beta virt. eigenvalues -- 0.67942 0.68332 0.69879 0.70308 0.71069 Beta virt. eigenvalues -- 0.71620 0.72571 0.73163 0.73792 0.74335 Beta virt. eigenvalues -- 0.75291 0.76153 0.76646 0.76850 0.77548 Beta virt. eigenvalues -- 0.78172 0.78618 0.79155 0.80027 0.80575 Beta virt. eigenvalues -- 0.81308 0.81863 0.82404 0.82586 0.83060 Beta virt. eigenvalues -- 0.83791 0.84006 0.84657 0.85042 0.85766 Beta virt. eigenvalues -- 0.86145 0.86725 0.87835 0.88432 0.88996 Beta virt. eigenvalues -- 0.89332 0.90034 0.90667 0.91223 0.91808 Beta virt. eigenvalues -- 0.91865 0.92411 0.92756 0.93208 0.94427 Beta virt. eigenvalues -- 0.94919 0.95909 0.96155 0.96789 0.97836 Beta virt. eigenvalues -- 0.97895 0.98794 0.99237 0.99685 1.00551 Beta virt. eigenvalues -- 1.00817 1.01774 1.02403 1.03190 1.03234 Beta virt. eigenvalues -- 1.03856 1.04690 1.04884 1.06182 1.06497 Beta virt. eigenvalues -- 1.06929 1.07066 1.07407 1.08844 1.09519 Beta virt. eigenvalues -- 1.09918 1.11210 1.11873 1.12216 1.12980 Beta virt. eigenvalues -- 1.13111 1.14239 1.14646 1.14992 1.15497 Beta virt. eigenvalues -- 1.16565 1.17634 1.17895 1.18158 1.18706 Beta virt. eigenvalues -- 1.19754 1.20265 1.21091 1.21432 1.21764 Beta virt. eigenvalues -- 1.22683 1.23560 1.23813 1.24665 1.25112 Beta virt. eigenvalues -- 1.25773 1.26638 1.27631 1.28487 1.29186 Beta virt. eigenvalues -- 1.29960 1.30953 1.31861 1.32170 1.32992 Beta virt. eigenvalues -- 1.33487 1.33768 1.35010 1.35922 1.36638 Beta virt. eigenvalues -- 1.37511 1.38101 1.38898 1.39446 1.40075 Beta virt. eigenvalues -- 1.41314 1.41533 1.42094 1.42645 1.43164 Beta virt. eigenvalues -- 1.43795 1.44252 1.45716 1.46739 1.47037 Beta virt. eigenvalues -- 1.47914 1.48604 1.48770 1.49423 1.50726 Beta virt. eigenvalues -- 1.51050 1.51736 1.52662 1.52984 1.53770 Beta virt. eigenvalues -- 1.54320 1.55569 1.55748 1.55845 1.56676 Beta virt. eigenvalues -- 1.57131 1.58243 1.59202 1.59553 1.60375 Beta virt. eigenvalues -- 1.61007 1.61165 1.62388 1.62658 1.63239 Beta virt. eigenvalues -- 1.63562 1.64452 1.64835 1.65195 1.65543 Beta virt. eigenvalues -- 1.66376 1.67588 1.67742 1.68978 1.69126 Beta virt. eigenvalues -- 1.69825 1.70081 1.71101 1.71701 1.72890 Beta virt. eigenvalues -- 1.74018 1.74630 1.74893 1.75779 1.76195 Beta virt. eigenvalues -- 1.77205 1.77551 1.78164 1.79225 1.79942 Beta virt. eigenvalues -- 1.80476 1.81227 1.81867 1.82530 1.83327 Beta virt. eigenvalues -- 1.83981 1.84971 1.85535 1.86643 1.87089 Beta virt. eigenvalues -- 1.88037 1.89020 1.91216 1.91365 1.92110 Beta virt. eigenvalues -- 1.93186 1.93562 1.95128 1.95702 1.97051 Beta virt. eigenvalues -- 1.97355 1.97858 1.98765 1.99732 2.00229 Beta virt. eigenvalues -- 2.00636 2.01685 2.02716 2.04058 2.04305 Beta virt. eigenvalues -- 2.05077 2.05330 2.07624 2.07715 2.09487 Beta virt. eigenvalues -- 2.10100 2.11450 2.12432 2.12815 2.13295 Beta virt. eigenvalues -- 2.13913 2.15231 2.16337 2.17673 2.18661 Beta virt. eigenvalues -- 2.19346 2.20015 2.20892 2.22788 2.22902 Beta virt. eigenvalues -- 2.23871 2.24760 2.25746 2.26054 2.26405 Beta virt. eigenvalues -- 2.27257 2.28594 2.29930 2.31007 2.32348 Beta virt. eigenvalues -- 2.33148 2.34986 2.35205 2.35592 2.35873 Beta virt. eigenvalues -- 2.36895 2.37649 2.38203 2.39881 2.40217 Beta virt. eigenvalues -- 2.41943 2.42624 2.44135 2.45417 2.46346 Beta virt. eigenvalues -- 2.49742 2.50818 2.51862 2.53509 2.54317 Beta virt. eigenvalues -- 2.54896 2.57688 2.57948 2.59566 2.60339 Beta virt. eigenvalues -- 2.62671 2.64582 2.64887 2.67253 2.68732 Beta virt. eigenvalues -- 2.71371 2.72424 2.73090 2.73977 2.76659 Beta virt. eigenvalues -- 2.77649 2.80812 2.81408 2.82854 2.84080 Beta virt. eigenvalues -- 2.85043 2.87009 2.89158 2.90640 2.92578 Beta virt. eigenvalues -- 2.93389 2.94908 2.97308 2.98929 2.99918 Beta virt. eigenvalues -- 3.03573 3.05168 3.07244 3.07750 3.09645 Beta virt. eigenvalues -- 3.10782 3.12599 3.15076 3.17255 3.18204 Beta virt. eigenvalues -- 3.19907 3.21234 3.23091 3.24639 3.25849 Beta virt. eigenvalues -- 3.28047 3.28440 3.29363 3.31917 3.32451 Beta virt. eigenvalues -- 3.34786 3.36006 3.36251 3.38623 3.39914 Beta virt. eigenvalues -- 3.40766 3.41427 3.43246 3.43947 3.44197 Beta virt. eigenvalues -- 3.44994 3.46189 3.46943 3.48464 3.49123 Beta virt. eigenvalues -- 3.50279 3.52005 3.52538 3.53487 3.54687 Beta virt. eigenvalues -- 3.56442 3.57275 3.57529 3.58737 3.61010 Beta virt. eigenvalues -- 3.62106 3.63170 3.64311 3.64980 3.65342 Beta virt. eigenvalues -- 3.67169 3.67806 3.68221 3.69550 3.70868 Beta virt. eigenvalues -- 3.71825 3.72597 3.73057 3.73848 3.75221 Beta virt. eigenvalues -- 3.75943 3.76695 3.79130 3.79492 3.81869 Beta virt. eigenvalues -- 3.82219 3.83398 3.84125 3.84641 3.85353 Beta virt. eigenvalues -- 3.86610 3.88059 3.89009 3.91201 3.92848 Beta virt. eigenvalues -- 3.93524 3.93984 3.95792 3.97369 3.98727 Beta virt. eigenvalues -- 3.99319 4.00642 4.01345 4.03509 4.03901 Beta virt. eigenvalues -- 4.05350 4.06595 4.07865 4.08065 4.08936 Beta virt. eigenvalues -- 4.09646 4.11013 4.12355 4.13249 4.14574 Beta virt. eigenvalues -- 4.15631 4.15953 4.18586 4.19178 4.19810 Beta virt. eigenvalues -- 4.20448 4.22127 4.23427 4.24550 4.26601 Beta virt. eigenvalues -- 4.28432 4.29798 4.30284 4.31723 4.32267 Beta virt. eigenvalues -- 4.33265 4.34477 4.35852 4.36823 4.37831 Beta virt. eigenvalues -- 4.38821 4.41953 4.43667 4.44815 4.45523 Beta virt. eigenvalues -- 4.46690 4.48706 4.50781 4.51132 4.53041 Beta virt. eigenvalues -- 4.54748 4.56308 4.58084 4.59591 4.60459 Beta virt. eigenvalues -- 4.61305 4.62592 4.63344 4.66377 4.66856 Beta virt. eigenvalues -- 4.67109 4.67924 4.69572 4.70131 4.71709 Beta virt. eigenvalues -- 4.72505 4.74198 4.75520 4.77170 4.77738 Beta virt. eigenvalues -- 4.78244 4.80173 4.80975 4.83287 4.83924 Beta virt. eigenvalues -- 4.86275 4.86556 4.89979 4.91235 4.92387 Beta virt. eigenvalues -- 4.92933 4.93767 4.95507 4.97260 4.98175 Beta virt. eigenvalues -- 4.99314 5.00189 5.03072 5.03838 5.04690 Beta virt. eigenvalues -- 5.07382 5.08873 5.09649 5.10907 5.12137 Beta virt. eigenvalues -- 5.13346 5.14271 5.16030 5.16722 5.17325 Beta virt. eigenvalues -- 5.18809 5.20837 5.21617 5.22273 5.24902 Beta virt. eigenvalues -- 5.26437 5.27958 5.29338 5.30978 5.31904 Beta virt. eigenvalues -- 5.33170 5.34018 5.35132 5.38806 5.40707 Beta virt. eigenvalues -- 5.42649 5.43024 5.44233 5.45415 5.46561 Beta virt. eigenvalues -- 5.47650 5.50508 5.50912 5.53606 5.56234 Beta virt. eigenvalues -- 5.57585 5.60128 5.62219 5.62837 5.65404 Beta virt. eigenvalues -- 5.67233 5.72149 5.80532 5.81587 5.84211 Beta virt. eigenvalues -- 5.87189 5.89919 5.91503 5.94865 5.95175 Beta virt. eigenvalues -- 5.96466 5.99561 6.00009 6.02160 6.03259 Beta virt. eigenvalues -- 6.07153 6.08319 6.09462 6.11425 6.13056 Beta virt. eigenvalues -- 6.14818 6.18652 6.24389 6.29420 6.30277 Beta virt. eigenvalues -- 6.37936 6.40085 6.43938 6.52845 6.54119 Beta virt. eigenvalues -- 6.55943 6.58258 6.60493 6.62611 6.63465 Beta virt. eigenvalues -- 6.65169 6.68320 6.68819 6.70295 6.71443 Beta virt. eigenvalues -- 6.73098 6.75492 6.77546 6.79088 6.80848 Beta virt. eigenvalues -- 6.82531 6.83710 6.90572 6.93509 6.98041 Beta virt. eigenvalues -- 6.99086 6.99651 7.01341 7.04235 7.06549 Beta virt. eigenvalues -- 7.10660 7.12119 7.14386 7.15964 7.18256 Beta virt. eigenvalues -- 7.19254 7.23057 7.33105 7.34582 7.37493 Beta virt. eigenvalues -- 7.46226 7.50845 7.52470 7.55948 7.61464 Beta virt. eigenvalues -- 7.66326 7.67330 7.77743 7.94422 8.04659 Beta virt. eigenvalues -- 8.08284 8.26054 8.47668 8.54814 14.64609 Beta virt. eigenvalues -- 15.74831 15.88052 16.32885 17.27146 17.77842 Beta virt. eigenvalues -- 18.04081 18.37639 19.23973 19.88854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.624596 0.453843 0.504455 0.581987 -1.007493 -0.357220 2 H 0.453843 0.442759 -0.035111 -0.006195 -0.148321 0.030572 3 H 0.504455 -0.035111 0.456908 0.004855 -0.150556 -0.089332 4 H 0.581987 -0.006195 0.004855 0.442434 -0.073353 -0.020302 5 C -1.007493 -0.148321 -0.150556 -0.073353 8.060912 -0.777819 6 C -0.357220 0.030572 -0.089332 -0.020302 -0.777819 7.973252 7 H 0.166507 0.013020 0.009710 0.007616 -0.124632 0.276219 8 C -0.157468 -0.023387 -0.017454 -0.000827 -0.069043 -0.764424 9 H -0.004343 -0.002005 -0.002004 0.000516 -0.006601 -0.269928 10 H -0.007356 -0.000269 0.000704 -0.000593 -0.017156 -0.101485 11 C 0.015962 0.013636 0.001667 0.000973 -0.051647 0.087317 12 H -0.025058 -0.014999 -0.002745 0.000827 0.090309 -0.033996 13 H 0.008242 0.002968 0.001233 -0.000207 -0.030525 0.025468 14 H -0.000151 -0.000467 -0.001405 0.000417 0.008386 -0.003535 15 C -0.368763 -0.050723 0.020117 -0.086719 -0.849005 0.061505 16 H 0.032543 -0.000930 0.003434 0.005692 0.105739 -0.104642 17 H -0.071509 -0.019579 0.002551 -0.016182 -0.110584 -0.054105 18 H -0.053623 0.000906 0.000542 -0.032891 -0.296489 0.037311 19 O 0.043044 0.014789 0.014101 -0.011906 -0.906399 0.254711 20 O 0.006591 0.002068 0.001645 -0.000477 -0.114350 -0.137048 21 O 0.114343 0.002822 0.051564 -0.003288 -0.047471 -0.548069 22 O -0.029497 -0.000908 -0.019592 0.003309 0.027539 -0.183237 23 H -0.060060 -0.006325 -0.023200 -0.002987 -0.027536 0.048695 7 8 9 10 11 12 1 C 0.166507 -0.157468 -0.004343 -0.007356 0.015962 -0.025058 2 H 0.013020 -0.023387 -0.002005 -0.000269 0.013636 -0.014999 3 H 0.009710 -0.017454 -0.002004 0.000704 0.001667 -0.002745 4 H 0.007616 -0.000827 0.000516 -0.000593 0.000973 0.000827 5 C -0.124632 -0.069043 -0.006601 -0.017156 -0.051647 0.090309 6 C 0.276219 -0.764424 -0.269928 -0.101485 0.087317 -0.033996 7 H 0.853556 -0.362688 -0.076212 -0.023585 0.012569 -0.003192 8 C -0.362688 6.550032 0.543280 0.494377 -0.055560 0.032184 9 H -0.076212 0.543280 0.720337 -0.026677 -0.163743 0.008787 10 H -0.023585 0.494377 -0.026677 0.551743 -0.025654 -0.011625 11 C 0.012569 -0.055560 -0.163743 -0.025654 5.978241 0.245851 12 H -0.003192 0.032184 0.008787 -0.011625 0.245851 0.462070 13 H 0.003777 -0.079024 -0.034461 -0.014708 0.513654 -0.056661 14 H 0.002781 0.027570 -0.004442 0.002298 0.384078 0.017157 15 C -0.182506 0.132587 0.026979 0.027797 -0.046174 -0.000330 16 H -0.007400 0.004520 0.001876 -0.022203 -0.002723 0.003175 17 H -0.039548 0.033224 0.010187 0.010164 -0.000348 0.003098 18 H -0.004545 0.004348 0.000318 0.004865 -0.004246 -0.003773 19 O 0.010890 0.010081 0.001020 0.009517 0.000978 -0.005104 20 O 0.065318 0.020917 0.002470 0.000708 0.000934 -0.001224 21 O -0.046270 0.041447 0.037250 -0.004696 0.001694 0.009713 22 O 0.057988 -0.001535 -0.003680 0.004582 -0.007204 -0.001030 23 H -0.053776 0.044925 0.002753 0.001788 0.000917 -0.000426 13 14 15 16 17 18 1 C 0.008242 -0.000151 -0.368763 0.032543 -0.071509 -0.053623 2 H 0.002968 -0.000467 -0.050723 -0.000930 -0.019579 0.000906 3 H 0.001233 -0.001405 0.020117 0.003434 0.002551 0.000542 4 H -0.000207 0.000417 -0.086719 0.005692 -0.016182 -0.032891 5 C -0.030525 0.008386 -0.849005 0.105739 -0.110584 -0.296489 6 C 0.025468 -0.003535 0.061505 -0.104642 -0.054105 0.037311 7 H 0.003777 0.002781 -0.182506 -0.007400 -0.039548 -0.004545 8 C -0.079024 0.027570 0.132587 0.004520 0.033224 0.004348 9 H -0.034461 -0.004442 0.026979 0.001876 0.010187 0.000318 10 H -0.014708 0.002298 0.027797 -0.022203 0.010164 0.004865 11 C 0.513654 0.384078 -0.046174 -0.002723 -0.000348 -0.004246 12 H -0.056661 0.017157 -0.000330 0.003175 0.003098 -0.003773 13 H 0.468981 -0.013909 -0.003181 -0.001357 -0.001139 0.000234 14 H -0.013909 0.364335 -0.003651 -0.000183 -0.000880 -0.000505 15 C -0.003181 -0.003651 7.427292 0.314664 0.455760 0.669470 16 H -0.001357 -0.000183 0.314664 0.451864 -0.047055 -0.071457 17 H -0.001139 -0.000880 0.455760 -0.047055 0.519106 0.007042 18 H 0.000234 -0.000505 0.669470 -0.071457 0.007042 0.620987 19 O 0.000084 -0.000946 0.066654 -0.016477 -0.006866 0.013229 20 O 0.000699 -0.000433 -0.048464 0.007280 -0.013910 -0.006723 21 O -0.008313 0.005012 -0.007633 0.003561 0.005380 -0.001146 22 O -0.000733 0.000666 0.000851 -0.000731 -0.000027 -0.000168 23 H 0.000102 -0.000545 0.005615 -0.004232 0.004508 0.001780 19 20 21 22 23 1 C 0.043044 0.006591 0.114343 -0.029497 -0.060060 2 H 0.014789 0.002068 0.002822 -0.000908 -0.006325 3 H 0.014101 0.001645 0.051564 -0.019592 -0.023200 4 H -0.011906 -0.000477 -0.003288 0.003309 -0.002987 5 C -0.906399 -0.114350 -0.047471 0.027539 -0.027536 6 C 0.254711 -0.137048 -0.548069 -0.183237 0.048695 7 H 0.010890 0.065318 -0.046270 0.057988 -0.053776 8 C 0.010081 0.020917 0.041447 -0.001535 0.044925 9 H 0.001020 0.002470 0.037250 -0.003680 0.002753 10 H 0.009517 0.000708 -0.004696 0.004582 0.001788 11 C 0.000978 0.000934 0.001694 -0.007204 0.000917 12 H -0.005104 -0.001224 0.009713 -0.001030 -0.000426 13 H 0.000084 0.000699 -0.008313 -0.000733 0.000102 14 H -0.000946 -0.000433 0.005012 0.000666 -0.000545 15 C 0.066654 -0.048464 -0.007633 0.000851 0.005615 16 H -0.016477 0.007280 0.003561 -0.000731 -0.004232 17 H -0.006866 -0.013910 0.005380 -0.000027 0.004508 18 H 0.013229 -0.006723 -0.001146 -0.000168 0.001780 19 O 9.314207 -0.211087 0.048593 -0.028806 0.040799 20 O -0.211087 8.966816 0.017110 0.006074 0.026476 21 O 0.048593 0.017110 9.158504 -0.294792 0.018855 22 O -0.028806 0.006074 -0.294792 8.930170 0.067522 23 H 0.040799 0.026476 0.018855 0.067522 0.623782 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.046436 -0.004095 -0.009654 0.008803 -0.023478 -0.026258 2 H -0.004095 0.011247 0.003863 -0.004350 -0.005303 -0.000961 3 H -0.009654 0.003863 -0.005692 -0.001267 0.002462 0.010569 4 H 0.008803 -0.004350 -0.001267 0.002831 -0.000934 -0.004189 5 C -0.023478 -0.005303 0.002462 -0.000934 0.096584 -0.056953 6 C -0.026258 -0.000961 0.010569 -0.004189 -0.056953 0.962366 7 H -0.005655 0.000448 -0.000619 -0.000167 -0.011976 0.090498 8 C 0.004842 -0.002301 -0.001665 0.000559 0.031877 -0.231427 9 H 0.000511 -0.000317 -0.000351 0.000137 0.008427 -0.090846 10 H 0.000944 0.000507 -0.000002 -0.000092 -0.008175 0.011774 11 C 0.002325 0.000150 -0.000071 0.000086 -0.006375 0.020097 12 H -0.002312 0.000488 0.000067 -0.000268 0.002584 0.005915 13 H 0.000677 -0.000160 -0.000021 0.000051 -0.000309 -0.004047 14 H -0.000273 0.000089 0.000044 -0.000046 -0.000272 0.001896 15 C -0.004701 -0.002685 0.000302 0.000089 0.002508 -0.012120 16 H 0.001789 -0.000101 -0.000064 0.000072 -0.001689 -0.004629 17 H -0.002790 0.000092 0.000075 0.000218 0.005103 0.001260 18 H 0.001389 0.000015 0.000232 0.000077 -0.004416 0.000011 19 O 0.007797 0.000892 -0.000243 0.001829 -0.005196 0.008794 20 O 0.006798 -0.000675 0.000399 -0.000325 0.020288 -0.124797 21 O -0.001057 0.003959 0.000073 -0.000564 0.005300 -0.112338 22 O 0.003570 -0.001115 -0.001611 0.000495 -0.003255 0.000405 23 H 0.001069 -0.001241 -0.000770 0.000476 0.004679 -0.014834 7 8 9 10 11 12 1 C -0.005655 0.004842 0.000511 0.000944 0.002325 -0.002312 2 H 0.000448 -0.002301 -0.000317 0.000507 0.000150 0.000488 3 H -0.000619 -0.001665 -0.000351 -0.000002 -0.000071 0.000067 4 H -0.000167 0.000559 0.000137 -0.000092 0.000086 -0.000268 5 C -0.011976 0.031877 0.008427 -0.008175 -0.006375 0.002584 6 C 0.090498 -0.231427 -0.090846 0.011774 0.020097 0.005915 7 H -0.044568 -0.012078 -0.003947 0.003798 -0.000730 -0.000162 8 C -0.012078 0.099300 0.049544 -0.012605 -0.018425 -0.003051 9 H -0.003947 0.049544 0.032829 -0.006118 -0.004633 -0.001324 10 H 0.003798 -0.012605 -0.006118 0.000993 0.003444 -0.000493 11 C -0.000730 -0.018425 -0.004633 0.003444 0.035890 -0.002063 12 H -0.000162 -0.003051 -0.001324 -0.000493 -0.002063 0.003179 13 H -0.000066 0.002108 0.001386 0.000405 0.001820 -0.001121 14 H -0.000034 -0.001007 -0.000785 0.000519 -0.000872 0.000762 15 C -0.003214 0.006492 0.000691 0.000240 -0.000094 -0.000171 16 H -0.000996 0.001446 0.000280 -0.000158 0.000067 -0.000233 17 H 0.000085 -0.001582 -0.000139 0.001111 -0.000147 0.000521 18 H -0.000292 0.000674 -0.000059 0.000064 -0.000048 -0.000054 19 O 0.005440 -0.003869 -0.000835 0.000322 0.000680 -0.000128 20 O -0.076098 0.023299 0.004950 0.000631 -0.001290 -0.000516 21 O -0.008264 0.022558 0.011992 0.000014 0.001021 -0.000058 22 O -0.000445 0.003874 0.000338 -0.000273 -0.000123 -0.000204 23 H -0.002737 0.004640 0.000836 -0.000208 -0.000197 -0.000065 13 14 15 16 17 18 1 C 0.000677 -0.000273 -0.004701 0.001789 -0.002790 0.001389 2 H -0.000160 0.000089 -0.002685 -0.000101 0.000092 0.000015 3 H -0.000021 0.000044 0.000302 -0.000064 0.000075 0.000232 4 H 0.000051 -0.000046 0.000089 0.000072 0.000218 0.000077 5 C -0.000309 -0.000272 0.002508 -0.001689 0.005103 -0.004416 6 C -0.004047 0.001896 -0.012120 -0.004629 0.001260 0.000011 7 H -0.000066 -0.000034 -0.003214 -0.000996 0.000085 -0.000292 8 C 0.002108 -0.001007 0.006492 0.001446 -0.001582 0.000674 9 H 0.001386 -0.000785 0.000691 0.000280 -0.000139 -0.000059 10 H 0.000405 0.000519 0.000240 -0.000158 0.001111 0.000064 11 C 0.001820 -0.000872 -0.000094 0.000067 -0.000147 -0.000048 12 H -0.001121 0.000762 -0.000171 -0.000233 0.000521 -0.000054 13 H 0.000906 -0.000998 0.000319 0.000147 -0.000377 0.000032 14 H -0.000998 -0.000501 0.000012 -0.000074 0.000239 -0.000036 15 C 0.000319 0.000012 0.010176 0.001356 -0.002069 -0.000373 16 H 0.000147 -0.000074 0.001356 0.001985 0.000557 -0.000182 17 H -0.000377 0.000239 -0.002069 0.000557 -0.001749 -0.001307 18 H 0.000032 -0.000036 -0.000373 -0.000182 -0.001307 0.002645 19 O -0.000034 0.000063 -0.007133 0.001627 -0.000179 -0.000955 20 O 0.000329 -0.000355 0.009260 -0.001277 0.001012 0.001963 21 O -0.000059 -0.000020 -0.000219 0.000405 0.000157 -0.000023 22 O 0.000068 0.000081 0.000723 0.000031 0.000037 0.000026 23 H 0.000046 -0.000018 0.000600 0.000007 -0.000080 0.000039 19 20 21 22 23 1 C 0.007797 0.006798 -0.001057 0.003570 0.001069 2 H 0.000892 -0.000675 0.003959 -0.001115 -0.001241 3 H -0.000243 0.000399 0.000073 -0.001611 -0.000770 4 H 0.001829 -0.000325 -0.000564 0.000495 0.000476 5 C -0.005196 0.020288 0.005300 -0.003255 0.004679 6 C 0.008794 -0.124797 -0.112338 0.000405 -0.014834 7 H 0.005440 -0.076098 -0.008264 -0.000445 -0.002737 8 C -0.003869 0.023299 0.022558 0.003874 0.004640 9 H -0.000835 0.004950 0.011992 0.000338 0.000836 10 H 0.000322 0.000631 0.000014 -0.000273 -0.000208 11 C 0.000680 -0.001290 0.001021 -0.000123 -0.000197 12 H -0.000128 -0.000516 -0.000058 -0.000204 -0.000065 13 H -0.000034 0.000329 -0.000059 0.000068 0.000046 14 H 0.000063 -0.000355 -0.000020 0.000081 -0.000018 15 C -0.007133 0.009260 -0.000219 0.000723 0.000600 16 H 0.001627 -0.001277 0.000405 0.000031 0.000007 17 H -0.000179 0.001012 0.000157 0.000037 -0.000080 18 H -0.000955 0.001963 -0.000023 0.000026 0.000039 19 O 0.047229 -0.034258 -0.000179 -0.001555 -0.002176 20 O -0.034258 0.566270 0.014254 -0.001065 0.004096 21 O -0.000179 0.014254 0.223946 -0.018702 -0.004764 22 O -0.001555 -0.001065 -0.018702 0.040922 0.005558 23 H -0.002176 0.004096 -0.004764 0.005558 0.000858 Mulliken charges and spin densities: 1 2 1 C -1.409573 0.006678 2 H 0.331836 -0.001554 3 H 0.267915 -0.003944 4 H 0.207298 0.003520 5 C 2.516096 0.051481 6 C 0.650092 0.430187 7 H 0.444400 -0.071780 8 C -0.408082 -0.036796 9 H 0.238323 0.002566 10 H 0.147464 -0.003358 11 C -0.901173 0.030514 12 H 0.286991 0.001294 13 H 0.218776 0.001102 14 H 0.218350 -0.001585 15 C -1.562142 -0.000013 16 H 0.345042 0.000365 17 H 0.330713 0.000044 18 H 0.114532 -0.000576 19 O -0.655107 0.017932 20 O -0.591392 0.412894 21 O -0.554170 0.137431 22 O -0.526761 0.027783 23 H 0.290570 -0.004186 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.602524 0.004700 5 C 2.516096 0.051481 6 C 0.650092 0.430187 8 C -0.022295 -0.037588 11 C -0.177056 0.031326 15 C -0.771855 -0.000180 19 O -0.655107 0.017932 20 O -0.146991 0.341115 21 O -0.554170 0.137431 22 O -0.236190 0.023597 Electronic spatial extent (au): = 1419.4004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0445 Y= -2.5557 Z= 0.9348 Tot= 4.0834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4901 YY= -65.3156 ZZ= -61.0146 XY= -0.3527 XZ= -4.5519 YZ= -1.7928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2167 YY= -2.0421 ZZ= 2.2588 XY= -0.3527 XZ= -4.5519 YZ= -1.7928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5919 YYY= -6.7932 ZZZ= -0.0210 XYY= -3.7887 XXY= 6.9456 XXZ= 4.3871 XZZ= 0.3701 YZZ= 2.8337 YYZ= -2.0038 XYZ= 0.6577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.4938 YYYY= -616.8628 ZZZZ= -382.1479 XXXY= -9.5392 XXXZ= -16.9355 YYYX= 12.1914 YYYZ= -1.8693 ZZZX= -4.3392 ZZZY= 1.4769 XXYY= -232.3926 XXZZ= -208.7156 YYZZ= -159.8903 XXYZ= 0.2708 YYXZ= -0.5054 ZZXY= 1.8460 N-N= 6.323469859250D+02 E-N=-2.521901614214D+03 KE= 5.340416406892D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00196 2.20729 0.78761 0.73627 2 H(1) 0.00022 0.98282 0.35070 0.32783 3 H(1) -0.00018 -0.79499 -0.28367 -0.26518 4 H(1) 0.00190 8.48931 3.02920 2.83173 5 C(13) -0.01308 -14.69978 -5.24525 -4.90332 6 C(13) 0.03945 44.34812 15.82451 14.79294 7 H(1) -0.00861 -38.47453 -13.72867 -12.83372 8 C(13) -0.00870 -9.78033 -3.48986 -3.26237 9 H(1) 0.00310 13.87115 4.94957 4.62692 10 H(1) 0.00180 8.03227 2.86611 2.67928 11 C(13) 0.01651 18.56131 6.62314 6.19139 12 H(1) -0.00039 -1.73386 -0.61868 -0.57835 13 H(1) 0.00033 1.46415 0.52244 0.48839 14 H(1) -0.00044 -1.95688 -0.69826 -0.65275 15 C(13) 0.00051 0.57452 0.20500 0.19164 16 H(1) -0.00017 -0.77059 -0.27497 -0.25704 17 H(1) 0.00014 0.61354 0.21893 0.20465 18 H(1) 0.00092 4.11830 1.46951 1.37372 19 O(17) 0.04102 -24.86672 -8.87307 -8.29465 20 O(17) 0.04375 -26.51998 -9.46299 -8.84611 21 O(17) 0.02351 -14.25428 -5.08628 -4.75472 22 O(17) 0.00619 -3.75482 -1.33981 -1.25247 23 H(1) -0.00086 -3.82814 -1.36597 -1.27693 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006796 -0.007032 0.013827 2 Atom -0.002381 -0.002056 0.004437 3 Atom -0.003753 -0.003002 0.006756 4 Atom -0.002094 -0.001022 0.003115 5 Atom 0.051015 -0.019193 -0.031822 6 Atom -0.084718 -0.236796 0.321514 7 Atom 0.112701 -0.075753 -0.036948 8 Atom 0.012484 -0.008178 -0.004306 9 Atom 0.007533 -0.004947 -0.002586 10 Atom 0.003940 -0.001092 -0.002848 11 Atom 0.016428 -0.019311 0.002883 12 Atom 0.002008 -0.000795 -0.001213 13 Atom 0.004924 -0.003289 -0.001635 14 Atom 0.004188 -0.002197 -0.001991 15 Atom -0.005246 0.010561 -0.005315 16 Atom -0.002616 0.007690 -0.005074 17 Atom -0.001221 0.004806 -0.003585 18 Atom -0.002592 0.004554 -0.001963 19 Atom -0.063210 0.236003 -0.172793 20 Atom 0.922678 0.006388 -0.929067 21 Atom -0.363063 -0.367634 0.730697 22 Atom -0.052946 0.033175 0.019770 23 Atom 0.004307 0.000656 -0.004963 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000331 -0.003667 -0.002909 2 Atom -0.000606 0.002907 -0.003676 3 Atom 0.000915 -0.002084 -0.000395 4 Atom 0.001336 -0.000719 -0.002629 5 Atom 0.056230 -0.028057 -0.019646 6 Atom -0.075504 0.318894 -0.133028 7 Atom 0.048295 0.074615 0.014392 8 Atom -0.002951 0.004039 0.000004 9 Atom 0.003166 -0.006794 -0.000568 10 Atom -0.006804 -0.005171 0.003707 11 Atom -0.002393 0.026950 -0.001121 12 Atom -0.002732 0.003040 -0.003509 13 Atom -0.001403 -0.000725 0.000325 14 Atom 0.000094 0.003923 0.002072 15 Atom -0.000115 0.002270 0.001996 16 Atom -0.002981 0.000428 0.001993 17 Atom -0.003600 0.000711 -0.001527 18 Atom 0.000041 0.000165 -0.002579 19 Atom 0.134021 -0.004322 -0.014452 20 Atom 1.322616 0.018700 0.005473 21 Atom -0.022089 0.139561 -0.187749 22 Atom -0.064516 0.114125 -0.141483 23 Atom 0.003418 0.000419 0.010111 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -1.019 -0.364 -0.340 0.6870 0.6950 0.2120 1 C(13) Bbb -0.0073 -0.974 -0.348 -0.325 0.7070 -0.7067 0.0255 Bcc 0.0149 1.993 0.711 0.665 -0.1675 -0.1324 0.9769 Baa -0.0041 -2.214 -0.790 -0.738 -0.5541 0.6808 0.4790 2 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.7779 0.6284 0.0067 Bcc 0.0070 3.732 1.332 1.245 0.2965 -0.3763 0.8778 Baa -0.0046 -2.448 -0.874 -0.817 0.8721 -0.4676 0.1440 3 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 0.4503 0.8822 0.1376 Bcc 0.0072 3.833 1.368 1.279 -0.1913 -0.0552 0.9800 Baa -0.0032 -1.699 -0.606 -0.567 0.7016 -0.6825 -0.2047 4 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.6886 0.5756 0.4411 Bcc 0.0046 2.466 0.880 0.822 -0.1832 -0.4504 0.8738 Baa -0.0515 -6.915 -2.468 -2.307 -0.3916 0.8674 0.3071 5 C(13) Bbb -0.0401 -5.377 -1.919 -1.794 0.3763 -0.1537 0.9137 Bcc 0.0916 12.293 4.386 4.100 0.8397 0.4733 -0.2662 Baa -0.2680 -35.961 -12.832 -11.995 0.3124 0.9489 0.0451 6 C(13) Bbb -0.2591 -34.772 -12.408 -11.599 0.8243 -0.2472 -0.5093 Bcc 0.5271 70.733 25.239 23.594 0.4722 -0.1963 0.8594 Baa -0.0879 -46.914 -16.740 -15.649 -0.2824 0.9482 0.1457 7 H(1) Bbb -0.0665 -35.503 -12.668 -11.843 -0.3186 -0.2360 0.9181 Bcc 0.1545 82.417 29.408 27.491 0.9048 0.2129 0.3687 Baa -0.0087 -1.165 -0.416 -0.388 0.1651 0.9743 -0.1535 8 C(13) Bbb -0.0051 -0.685 -0.244 -0.228 -0.1905 0.1842 0.9642 Bcc 0.0138 1.849 0.660 0.617 0.9677 -0.1300 0.2160 Baa -0.0067 -3.570 -1.274 -1.191 0.4495 -0.6009 0.6610 9 H(1) Bbb -0.0048 -2.579 -0.920 -0.860 0.1378 0.7777 0.6133 Bcc 0.0115 6.149 2.194 2.051 0.8826 0.1846 -0.4324 Baa -0.0059 -3.128 -1.116 -1.043 0.4043 0.8462 -0.3471 10 H(1) Bbb -0.0056 -3.007 -1.073 -1.003 0.5249 0.0961 0.8457 Bcc 0.0115 6.135 2.189 2.047 0.7490 -0.5241 -0.4054 Baa -0.0197 -2.637 -0.941 -0.880 0.2544 0.9321 -0.2579 11 C(13) Bbb -0.0179 -2.403 -0.857 -0.801 -0.5606 0.3594 0.7461 Bcc 0.0376 5.040 1.798 1.681 0.7881 -0.0453 0.6139 Baa -0.0045 -2.426 -0.866 -0.809 -0.0802 0.6491 0.7565 12 H(1) Bbb -0.0018 -0.960 -0.342 -0.320 0.7238 0.5597 -0.4035 Bcc 0.0063 3.386 1.208 1.129 0.6853 -0.5152 0.5148 Baa -0.0035 -1.891 -0.675 -0.631 0.1534 0.9821 -0.1089 13 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 0.1272 0.0897 0.9878 Bcc 0.0052 2.798 0.998 0.933 0.9799 -0.1654 -0.1112 Baa -0.0051 -2.712 -0.968 -0.905 -0.3219 -0.5453 0.7740 14 H(1) Bbb -0.0011 -0.603 -0.215 -0.201 -0.3410 0.8294 0.4425 Bcc 0.0062 3.315 1.183 1.106 0.8832 0.1215 0.4530 Baa -0.0077 -1.030 -0.368 -0.344 -0.6821 -0.0838 0.7264 15 C(13) Bbb -0.0031 -0.420 -0.150 -0.140 0.7312 -0.0924 0.6759 Bcc 0.0108 1.451 0.518 0.484 0.0105 0.9922 0.1243 Baa -0.0057 -3.034 -1.083 -1.012 -0.3331 -0.2112 0.9189 16 H(1) Bbb -0.0030 -1.623 -0.579 -0.541 0.9099 0.1836 0.3720 Bcc 0.0087 4.658 1.662 1.554 -0.2473 0.9600 0.1310 Baa -0.0039 -2.059 -0.735 -0.687 -0.0660 0.1465 0.9870 17 H(1) Bbb -0.0029 -1.549 -0.553 -0.517 0.9062 0.4228 -0.0021 Bcc 0.0068 3.608 1.287 1.203 -0.4176 0.8943 -0.1606 Baa -0.0029 -1.569 -0.560 -0.524 -0.4359 0.2949 0.8503 18 H(1) Bbb -0.0025 -1.339 -0.478 -0.447 0.9000 0.1448 0.4111 Bcc 0.0055 2.909 1.038 0.970 -0.0019 0.9445 -0.3285 Baa -0.1733 12.540 4.475 4.183 -0.0062 0.0373 0.9993 19 O(17) Bbb -0.1144 8.281 2.955 2.762 0.9341 -0.3565 0.0191 Bcc 0.2877 -20.821 -7.429 -6.945 0.3569 0.9336 -0.0326 Baa -0.9392 67.963 24.251 22.670 -0.4924 0.6856 0.5362 20 O(17) Bbb -0.9251 66.942 23.887 22.329 0.3064 -0.4401 0.8441 Bcc 1.8644 -134.905 -48.137 -44.999 0.8146 0.5799 0.0066 Baa -0.3989 28.865 10.300 9.628 -0.0585 0.9836 0.1707 21 O(17) Bbb -0.3805 27.531 9.824 9.183 0.9907 0.0783 -0.1112 Bcc 0.7794 -56.395 -20.123 -18.811 0.1227 -0.1626 0.9790 Baa -0.1475 10.676 3.810 3.561 -0.6275 0.3286 0.7059 22 O(17) Bbb -0.0780 5.642 2.013 1.882 0.6585 0.7078 0.2558 Bcc 0.2255 -16.318 -5.823 -5.443 0.4156 -0.6253 0.6605 Baa -0.0128 -6.844 -2.442 -2.283 0.1032 -0.6133 0.7830 23 H(1) Bbb 0.0029 1.537 0.548 0.513 0.8740 -0.3200 -0.3658 Bcc 0.0099 5.307 1.894 1.770 0.4749 0.7221 0.5030 --------------------------------------------------------------------------------- 1\1\GINC-NODE218\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,-0.3801962516,-0.6127097041,1.8343894426\H,0.6107112787, -0.9244022191,2.1594799587\H,-0.5558371588,0.3994101774,2.1907274508\H ,-1.1135969996,-1.2800578011,2.2861951735\C,-0.4761038354,-0.708577118 2,0.3228724752\C,0.3610739412,0.3661110234,-0.4538012814\H,-0.55985893 39,0.3308069297,-1.3811428474\C,1.7512400936,0.0454290296,-0.940227554 7\H,2.0640211785,0.8634781972,-1.5894211214\H,1.6963736451,-0.84724876 81,-1.5617423299\C,2.7834508665,-0.1483028219,0.1724851231\H,2.5457770 902,-1.0104161153,0.7956083875\H,3.7702599606,-0.3136535608,-0.2573761 981\H,2.8337541715,0.7299281847,0.8138838829\C,-0.1876943333,-2.114318 704,-0.1788458068\H,-0.3094372947,-2.1794222946,-1.257451388\H,0.82115 91023,-2.4258912829,0.0869620061\H,-0.8924466854,-2.8005091025,0.28891 14987\O,-1.814598618,-0.3199941598,-0.0386838665\O,-1.7776076094,-0.11 5449651,-1.4220957964\O,0.3970327947,1.6126111785,0.0997562602\O,-0.87 26283778,2.1731007546,0.4055001932\H,-1.5007530247,1.4286058285,0.3261 983381\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1328832\S2=0.759241 \S2-1=0.\S2A=0.750046\RMSD=9.019e-09\RMSF=2.587e-06\Dipole=1.1739552,- 1.0296025,0.3778054\Quadrupole=-0.1131024,-1.5067628,1.6198651,-0.2780 906,-3.4260577,-1.2669419\PG=C01 [X(C6H13O4)]\\@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 7 days 11 hours 37 minutes 12.7 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 02:58:31 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-ts052.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.3801962516,-0.6127097041,1.8343894426 H,0,0.6107112787,-0.9244022191,2.1594799587 H,0,-0.5558371588,0.3994101774,2.1907274508 H,0,-1.1135969996,-1.2800578011,2.2861951735 C,0,-0.4761038354,-0.7085771182,0.3228724752 C,0,0.3610739412,0.3661110234,-0.4538012814 H,0,-0.5598589339,0.3308069297,-1.3811428474 C,0,1.7512400936,0.0454290296,-0.9402275547 H,0,2.0640211785,0.8634781972,-1.5894211214 H,0,1.6963736451,-0.8472487681,-1.5617423299 C,0,2.7834508665,-0.1483028219,0.1724851231 H,0,2.5457770902,-1.0104161153,0.7956083875 H,0,3.7702599606,-0.3136535608,-0.2573761981 H,0,2.8337541715,0.7299281847,0.8138838829 C,0,-0.1876943333,-2.114318704,-0.1788458068 H,0,-0.3094372947,-2.1794222946,-1.257451388 H,0,0.8211591023,-2.4258912829,0.0869620061 H,0,-0.8924466854,-2.8005091025,0.2889114987 O,0,-1.814598618,-0.3199941598,-0.0386838665 O,0,-1.7776076094,-0.115449651,-1.4220957964 O,0,0.3970327947,1.6126111785,0.0997562602 O,0,-0.8726283778,2.1731007546,0.4055001932 H,0,-1.5007530247,1.4286058285,0.3261983381 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5176 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5681 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5202 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4399 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5073 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3644 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2976 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5301 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.09 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.089 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0874 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0888 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3989 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4212 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9773 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4056 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2714 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6894 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9948 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.0251 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.3749 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.5995 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.0329 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 106.9654 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.653 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.7753 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.062 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.5208 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 120.4247 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 116.0558 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 114.5196 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 109.3304 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 107.5174 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 133.8463 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 107.2857 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 108.1843 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 114.4839 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.8382 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.5432 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.1945 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.6414 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.0889 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.9456 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.6477 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.139 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.2507 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.1915 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 111.0896 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 108.5467 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.1931 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.4103 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.3249 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 105.2595 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 92.5155 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 115.0914 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 104.851 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -70.7604 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 57.78 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 178.4679 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 49.6711 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.2116 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -61.1005 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 170.6314 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.8282 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 59.8597 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -148.0391 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 94.812 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) -37.6961 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 83.2299 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -33.9189 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -166.4271 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -33.5946 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -150.7435 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 76.7484 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 177.1159 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -61.0521 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 57.9489 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -52.8065 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 69.0256 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -171.9734 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 58.2402 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -179.9277 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.9267 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 166.4934 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 46.4218 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -71.5718 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) 16.4262 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 138.9311 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -100.3648 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 170.4322 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) 55.5004 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) -67.7871 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) 68.149 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -46.7828 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) -170.0703 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -53.5523 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) -168.4841 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) 68.2284 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -52.125 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) 44.7953 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 169.6786 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) 10.1402 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 64.05 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -176.4522 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -56.6473 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -175.4125 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -55.9147 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 63.8902 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -58.1496 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 61.3482 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) -178.8469 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) -33.9989 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 12.5285 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 -0.380196 -0.612710 1.834389 2 1 0 0.610711 -0.924402 2.159480 3 1 0 -0.555837 0.399410 2.190727 4 1 0 -1.113597 -1.280058 2.286195 5 6 0 -0.476104 -0.708577 0.322872 6 6 0 0.361074 0.366111 -0.453801 7 1 0 -0.559859 0.330807 -1.381143 8 6 0 1.751240 0.045429 -0.940228 9 1 0 2.064021 0.863478 -1.589421 10 1 0 1.696374 -0.847249 -1.561742 11 6 0 2.783451 -0.148303 0.172485 12 1 0 2.545777 -1.010416 0.795608 13 1 0 3.770260 -0.313654 -0.257376 14 1 0 2.833754 0.729928 0.813884 15 6 0 -0.187694 -2.114319 -0.178846 16 1 0 -0.309437 -2.179422 -1.257451 17 1 0 0.821159 -2.425891 0.086962 18 1 0 -0.892447 -2.800509 0.288911 19 8 0 -1.814599 -0.319994 -0.038684 20 8 0 -1.777608 -0.115450 -1.422096 21 8 0 0.397033 1.612611 0.099756 22 8 0 -0.872628 2.173101 0.405500 23 1 0 -1.500753 1.428606 0.326198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088455 0.000000 3 H 1.087296 1.764735 0.000000 4 H 1.089660 1.765159 1.772237 0.000000 5 C 1.517588 2.144965 2.173218 2.141874 0.000000 6 C 2.596803 2.925232 2.799173 3.520242 1.568134 7 H 3.355913 3.934691 3.572531 4.043622 1.997749 8 C 3.560150 3.442320 3.905226 4.513758 2.669271 9 H 4.458229 4.400328 4.622612 5.450909 3.546894 10 H 3.987589 3.877127 4.550565 4.784337 2.879351 11 C 3.603646 3.044877 3.940068 4.575546 3.310773 12 H 3.130265 2.368971 3.681573 3.960502 3.073492 13 H 4.657382 4.024544 5.021632 5.590684 4.303982 14 H 3.629543 3.080480 3.673455 4.667904 3.642190 15 C 2.518929 2.742466 3.474081 2.762194 1.520201 16 H 3.466854 3.754620 4.312891 3.743389 2.165314 17 H 2.790051 2.567896 3.782099 3.145289 2.165113 18 H 2.727154 3.046028 3.737605 2.519885 2.133231 19 O 2.377309 3.328567 2.659379 2.611166 1.439892 20 O 3.578369 4.380200 3.848415 3.943177 2.256242 21 O 2.926618 3.274837 2.598457 3.928110 2.489993 22 O 3.169378 3.856328 2.536409 3.939465 2.910005 23 H 2.774393 3.654566 2.329931 3.365759 2.370120 6 7 8 9 10 6 C 0.000000 7 H 1.307412 0.000000 8 C 1.507319 2.370026 0.000000 9 H 2.106427 2.685492 1.090178 0.000000 10 H 2.117263 2.551669 1.089112 1.750005 0.000000 11 C 2.554362 3.717664 1.530072 2.155364 2.162824 12 H 2.868585 4.022698 2.181565 3.071145 2.511018 13 H 3.481840 4.519747 2.161404 2.463987 2.507409 14 H 2.802416 4.061287 2.171931 2.527093 3.069971 15 C 2.555245 2.750030 3.000613 3.990892 2.658492 16 H 2.752304 2.525720 3.049096 3.873339 2.427047 17 H 2.880864 3.414956 2.833301 3.895500 2.444655 18 H 3.485745 3.564384 4.074215 5.068889 3.733917 19 O 2.318753 1.949387 3.696149 4.341553 3.863241 20 O 2.396550 1.297588 3.565227 3.967923 3.552967 21 O 1.364361 2.179845 2.317650 2.488648 3.240336 22 O 2.350666 2.585336 3.636297 3.784010 4.426322 23 H 2.281161 2.237288 3.753994 4.086145 4.354934 11 12 13 14 15 11 C 0.000000 12 H 1.089959 0.000000 13 H 1.088997 1.758867 0.000000 14 H 1.088675 1.764104 1.764569 0.000000 15 C 3.579994 3.104839 4.349019 4.266662 0.000000 16 H 3.966878 3.705925 4.596213 4.757563 1.087405 17 H 3.007543 2.340952 3.643805 3.812893 1.088814 18 H 4.534311 3.909291 5.312600 5.159860 1.089188 19 O 4.606097 4.492839 5.589142 4.841115 2.426121 20 O 4.831876 4.940732 5.672274 5.194124 2.840594 21 O 2.966665 3.461443 3.900859 2.688256 3.782794 22 O 4.337064 4.687479 5.308462 3.998349 4.380931 23 H 4.567786 4.748008 5.582079 4.417459 3.812021 16 17 18 19 20 16 H 0.000000 17 H 1.773821 0.000000 18 H 1.765471 1.765663 0.000000 19 O 2.684842 3.376064 2.666578 0.000000 20 O 2.538231 3.790644 3.304633 1.398941 0.000000 21 O 4.089087 4.060733 4.601540 2.940313 3.167221 22 O 4.693298 4.911325 4.975016 2.701875 3.065380 23 H 4.116436 4.506180 4.272802 1.813626 2.348891 21 22 23 21 O 0.000000 22 O 1.421150 0.000000 23 H 1.920085 0.977293 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 -0.351601 -0.616487 1.840185 2 1 0 0.648192 -0.907946 2.156728 3 1 0 -0.544617 0.391978 2.197896 4 1 0 -1.067398 -1.298413 2.298410 5 6 0 -0.458619 -0.714742 0.329567 6 6 0 0.349868 0.376442 -0.454466 7 1 0 -0.578148 0.322208 -1.373797 8 6 0 1.741985 0.083832 -0.952863 9 1 0 2.032504 0.907849 -1.604848 10 1 0 1.699837 -0.809965 -1.573762 11 6 0 2.787495 -0.088612 0.150899 12 1 0 2.572732 -0.955170 0.776170 13 1 0 3.773696 -0.234075 -0.287466 14 1 0 2.825546 0.790655 0.791722 15 6 0 -0.146146 -2.114508 -0.174442 16 1 0 -0.275872 -2.182396 -1.251945 17 1 0 0.871073 -2.405502 0.082665 18 1 0 -0.832782 -2.814688 0.299488 19 8 0 -1.807788 -0.353459 -0.020442 20 8 0 -1.786917 -0.148633 -1.404149 21 8 0 0.365359 1.623585 0.098595 22 8 0 -0.912702 2.158339 0.415243 23 1 0 -1.526280 1.401251 0.341479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5477775 1.2291834 0.9961377 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 632.3641917236 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 = 632.3469859250 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-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-ts052.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 = 0.7592 S= 0.5046 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) = -537.132883232 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.11929218D+03 **** Warning!!: The largest beta MO coefficient is 0.12464285D+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= 9.30D+01 2.97D+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= 1.88D+01 6.06D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 9.54D-01 1.65D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.43D-02 1.21D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.06D-04 1.32D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.01D-06 1.68D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.65D-08 1.21D-05. 54 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.62D-10 1.21D-06. 10 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.49D-12 1.02D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.66D-14 1.07D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.50D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.74D-15 Solved reduced A of dimension 553 with 72 vectors. Isotropic polarizability for W= 0.000000 98.90 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 -- -19.35643 -19.33250 -19.31981 -19.30783 -10.37955 Alpha occ. eigenvalues -- -10.37774 -10.31151 -10.29602 -10.29461 -10.29373 Alpha occ. eigenvalues -- -1.27549 -1.24858 -1.05370 -0.99675 -0.91243 Alpha occ. eigenvalues -- -0.87722 -0.81518 -0.80670 -0.73738 -0.70044 Alpha occ. eigenvalues -- -0.63802 -0.62481 -0.59940 -0.57231 -0.56331 Alpha occ. eigenvalues -- -0.55017 -0.53552 -0.51888 -0.50773 -0.50669 Alpha occ. eigenvalues -- -0.49841 -0.48867 -0.48259 -0.46525 -0.45361 Alpha occ. eigenvalues -- -0.44867 -0.43628 -0.42242 -0.38853 -0.35010 Alpha occ. eigenvalues -- -0.31045 Alpha virt. eigenvalues -- 0.02545 0.03194 0.03664 0.04204 0.05262 Alpha virt. eigenvalues -- 0.05355 0.05589 0.05885 0.06306 0.07564 Alpha virt. eigenvalues -- 0.07873 0.07991 0.08160 0.09019 0.09820 Alpha virt. eigenvalues -- 0.10676 0.11121 0.11281 0.11368 0.11895 Alpha virt. eigenvalues -- 0.11969 0.12940 0.13156 0.13574 0.14155 Alpha virt. eigenvalues -- 0.14569 0.14770 0.14967 0.15363 0.15983 Alpha virt. eigenvalues -- 0.16406 0.16756 0.16935 0.17713 0.17965 Alpha virt. eigenvalues -- 0.18518 0.18906 0.19623 0.20011 0.20594 Alpha virt. eigenvalues -- 0.21399 0.22053 0.22384 0.22662 0.23343 Alpha virt. eigenvalues -- 0.23620 0.24229 0.24395 0.24632 0.24840 Alpha virt. eigenvalues -- 0.26078 0.26241 0.26949 0.27435 0.27923 Alpha virt. eigenvalues -- 0.28003 0.28378 0.29313 0.29485 0.29641 Alpha virt. eigenvalues -- 0.29909 0.30204 0.30912 0.31348 0.31904 Alpha virt. eigenvalues -- 0.32613 0.32880 0.33693 0.33855 0.34232 Alpha virt. eigenvalues -- 0.34531 0.35503 0.35848 0.36069 0.36627 Alpha virt. eigenvalues -- 0.36898 0.37526 0.37850 0.37899 0.38565 Alpha virt. eigenvalues -- 0.38728 0.39175 0.39875 0.40358 0.40527 Alpha virt. eigenvalues -- 0.41418 0.42204 0.42564 0.42984 0.43535 Alpha virt. eigenvalues -- 0.43768 0.44325 0.44788 0.44918 0.45251 Alpha virt. eigenvalues -- 0.45626 0.46249 0.46813 0.47023 0.47470 Alpha virt. eigenvalues -- 0.47706 0.48185 0.48685 0.49520 0.49892 Alpha virt. eigenvalues -- 0.49994 0.50545 0.51032 0.51467 0.52557 Alpha virt. eigenvalues -- 0.52987 0.53196 0.53304 0.54307 0.54430 Alpha virt. eigenvalues -- 0.55400 0.56100 0.56918 0.57337 0.57805 Alpha virt. eigenvalues -- 0.58041 0.58521 0.58984 0.59201 0.59834 Alpha virt. eigenvalues -- 0.60215 0.61043 0.61496 0.61735 0.62135 Alpha virt. eigenvalues -- 0.62727 0.63356 0.63865 0.64185 0.64612 Alpha virt. eigenvalues -- 0.65861 0.66121 0.66633 0.67198 0.67851 Alpha virt. eigenvalues -- 0.68287 0.69818 0.70220 0.70991 0.71513 Alpha virt. eigenvalues -- 0.72531 0.73055 0.73656 0.74236 0.75190 Alpha virt. eigenvalues -- 0.76039 0.76523 0.76732 0.77473 0.78099 Alpha virt. eigenvalues -- 0.78535 0.79101 0.79960 0.80495 0.81245 Alpha virt. eigenvalues -- 0.81734 0.82354 0.82536 0.83022 0.83725 Alpha virt. eigenvalues -- 0.83930 0.84588 0.84953 0.85699 0.86025 Alpha virt. eigenvalues -- 0.86623 0.87762 0.88341 0.88947 0.89232 Alpha virt. eigenvalues -- 0.89997 0.90586 0.91149 0.91738 0.91824 Alpha virt. eigenvalues -- 0.92345 0.92662 0.93102 0.94356 0.94820 Alpha virt. eigenvalues -- 0.95830 0.96058 0.96675 0.97782 0.97797 Alpha virt. eigenvalues -- 0.98644 0.99120 0.99612 1.00446 1.00749 Alpha virt. eigenvalues -- 1.01587 1.02226 1.03111 1.03196 1.03740 Alpha virt. eigenvalues -- 1.04619 1.04788 1.06096 1.06338 1.06853 Alpha virt. eigenvalues -- 1.06999 1.07343 1.08797 1.09435 1.09871 Alpha virt. eigenvalues -- 1.11051 1.11803 1.12204 1.12900 1.12950 Alpha virt. eigenvalues -- 1.14209 1.14537 1.14925 1.15451 1.16512 Alpha virt. eigenvalues -- 1.17558 1.17791 1.18083 1.18646 1.19657 Alpha virt. eigenvalues -- 1.20239 1.21030 1.21259 1.21684 1.22621 Alpha virt. eigenvalues -- 1.23515 1.23745 1.24557 1.25009 1.25716 Alpha virt. eigenvalues -- 1.26513 1.27559 1.28450 1.29076 1.29904 Alpha virt. eigenvalues -- 1.30884 1.31815 1.32078 1.32939 1.33422 Alpha virt. eigenvalues -- 1.33678 1.34928 1.35871 1.36528 1.37396 Alpha virt. eigenvalues -- 1.38035 1.38832 1.39382 1.39983 1.41220 Alpha virt. eigenvalues -- 1.41456 1.42061 1.42542 1.43041 1.43738 Alpha virt. eigenvalues -- 1.44166 1.45627 1.46584 1.46907 1.47852 Alpha virt. eigenvalues -- 1.48475 1.48682 1.49369 1.50617 1.50971 Alpha virt. eigenvalues -- 1.51687 1.52561 1.52909 1.53720 1.54194 Alpha virt. eigenvalues -- 1.55513 1.55652 1.55671 1.56562 1.57026 Alpha virt. eigenvalues -- 1.58177 1.59114 1.59447 1.60282 1.60907 Alpha virt. eigenvalues -- 1.61031 1.62299 1.62530 1.63141 1.63451 Alpha virt. eigenvalues -- 1.64330 1.64667 1.65093 1.65443 1.66257 Alpha virt. eigenvalues -- 1.67471 1.67624 1.68882 1.69020 1.69753 Alpha virt. eigenvalues -- 1.69892 1.70985 1.71630 1.72808 1.73829 Alpha virt. eigenvalues -- 1.74529 1.74796 1.75603 1.75978 1.77129 Alpha virt. eigenvalues -- 1.77376 1.78046 1.79004 1.79805 1.80406 Alpha virt. eigenvalues -- 1.81106 1.81743 1.82307 1.83210 1.83844 Alpha virt. eigenvalues -- 1.84896 1.85408 1.86569 1.86942 1.87868 Alpha virt. eigenvalues -- 1.88917 1.91043 1.91096 1.91965 1.93038 Alpha virt. eigenvalues -- 1.93415 1.94986 1.95634 1.96886 1.97228 Alpha virt. eigenvalues -- 1.97735 1.98687 1.99610 2.00002 2.00445 Alpha virt. eigenvalues -- 2.01553 2.02579 2.03939 2.04238 2.04932 Alpha virt. eigenvalues -- 2.05160 2.07485 2.07551 2.09275 2.10010 Alpha virt. eigenvalues -- 2.11261 2.12267 2.12673 2.13165 2.13798 Alpha virt. eigenvalues -- 2.15127 2.16078 2.17412 2.18521 2.19167 Alpha virt. eigenvalues -- 2.19841 2.20699 2.22549 2.22796 2.23681 Alpha virt. eigenvalues -- 2.24490 2.25583 2.25974 2.26209 2.27111 Alpha virt. eigenvalues -- 2.28440 2.29721 2.30732 2.32271 2.33003 Alpha virt. eigenvalues -- 2.34741 2.35061 2.35383 2.35783 2.36795 Alpha virt. eigenvalues -- 2.37366 2.37956 2.39632 2.40051 2.41659 Alpha virt. eigenvalues -- 2.42412 2.43860 2.45273 2.46050 2.49561 Alpha virt. eigenvalues -- 2.50366 2.51687 2.53313 2.54080 2.54590 Alpha virt. eigenvalues -- 2.57435 2.57750 2.59359 2.60055 2.62367 Alpha virt. eigenvalues -- 2.64172 2.64685 2.66943 2.68439 2.71157 Alpha virt. eigenvalues -- 2.72221 2.72874 2.73661 2.76319 2.77418 Alpha virt. eigenvalues -- 2.80546 2.81217 2.82529 2.83853 2.84702 Alpha virt. eigenvalues -- 2.86742 2.88834 2.90396 2.92274 2.93150 Alpha virt. eigenvalues -- 2.94617 2.97018 2.98671 2.99618 3.03338 Alpha virt. eigenvalues -- 3.04758 3.06950 3.07369 3.09188 3.10519 Alpha virt. eigenvalues -- 3.12398 3.14788 3.17071 3.18014 3.19682 Alpha virt. eigenvalues -- 3.20981 3.22918 3.24403 3.25654 3.27886 Alpha virt. eigenvalues -- 3.28168 3.29185 3.31716 3.32197 3.34496 Alpha virt. eigenvalues -- 3.35724 3.36002 3.38225 3.39700 3.40530 Alpha virt. eigenvalues -- 3.41199 3.43025 3.43535 3.44030 3.44731 Alpha virt. eigenvalues -- 3.46009 3.46865 3.48205 3.48984 3.50144 Alpha virt. eigenvalues -- 3.51861 3.52398 3.53193 3.54348 3.56300 Alpha virt. eigenvalues -- 3.57106 3.57328 3.58559 3.60863 3.61944 Alpha virt. eigenvalues -- 3.62722 3.64141 3.64773 3.65220 3.66901 Alpha virt. eigenvalues -- 3.67618 3.68001 3.69406 3.70784 3.71703 Alpha virt. eigenvalues -- 3.72493 3.72895 3.73735 3.75038 3.75787 Alpha virt. eigenvalues -- 3.76582 3.79013 3.79226 3.81514 3.81994 Alpha virt. eigenvalues -- 3.83188 3.83896 3.84414 3.85141 3.86417 Alpha virt. eigenvalues -- 3.87755 3.88758 3.90965 3.92632 3.93305 Alpha virt. eigenvalues -- 3.93845 3.95558 3.97008 3.98564 3.99046 Alpha virt. eigenvalues -- 4.00406 4.01199 4.03022 4.03720 4.05279 Alpha virt. eigenvalues -- 4.06405 4.07428 4.07777 4.08745 4.09510 Alpha virt. eigenvalues -- 4.10791 4.12189 4.13002 4.14420 4.15396 Alpha virt. eigenvalues -- 4.15728 4.18408 4.18938 4.19621 4.20149 Alpha virt. eigenvalues -- 4.21947 4.23290 4.24358 4.26399 4.28311 Alpha virt. eigenvalues -- 4.29635 4.30119 4.31367 4.32045 4.32980 Alpha virt. eigenvalues -- 4.34254 4.35632 4.36587 4.37669 4.38407 Alpha virt. eigenvalues -- 4.41794 4.43373 4.44502 4.45157 4.46235 Alpha virt. eigenvalues -- 4.48494 4.50602 4.50724 4.52797 4.54320 Alpha virt. eigenvalues -- 4.56084 4.57894 4.59429 4.60316 4.61143 Alpha virt. eigenvalues -- 4.62361 4.63190 4.66233 4.66683 4.66842 Alpha virt. eigenvalues -- 4.67760 4.69281 4.70012 4.71634 4.72424 Alpha virt. eigenvalues -- 4.73839 4.75400 4.76871 4.77612 4.78102 Alpha virt. eigenvalues -- 4.80070 4.80642 4.83174 4.83756 4.86154 Alpha virt. eigenvalues -- 4.86416 4.89846 4.91054 4.92240 4.92670 Alpha virt. eigenvalues -- 4.93538 4.95406 4.97103 4.98001 4.99045 Alpha virt. eigenvalues -- 4.99906 5.02993 5.03776 5.04542 5.07264 Alpha virt. eigenvalues -- 5.08779 5.09480 5.10776 5.12020 5.13230 Alpha virt. eigenvalues -- 5.14108 5.15914 5.16598 5.17225 5.18658 Alpha virt. eigenvalues -- 5.20694 5.21423 5.22031 5.24813 5.26330 Alpha virt. eigenvalues -- 5.27816 5.29163 5.30788 5.31752 5.33057 Alpha virt. eigenvalues -- 5.33866 5.35000 5.38680 5.40541 5.42459 Alpha virt. eigenvalues -- 5.42766 5.44084 5.45324 5.46475 5.47512 Alpha virt. eigenvalues -- 5.50335 5.50803 5.53414 5.56099 5.57430 Alpha virt. eigenvalues -- 5.60051 5.62064 5.62692 5.65294 5.66788 Alpha virt. eigenvalues -- 5.71887 5.80137 5.81281 5.83973 5.86958 Alpha virt. eigenvalues -- 5.89837 5.91372 5.94721 5.94970 5.96302 Alpha virt. eigenvalues -- 5.98732 5.99894 6.02029 6.03141 6.07047 Alpha virt. eigenvalues -- 6.08251 6.09182 6.11209 6.12864 6.14626 Alpha virt. eigenvalues -- 6.18382 6.23954 6.28830 6.29618 6.37110 Alpha virt. eigenvalues -- 6.39441 6.43446 6.52115 6.53836 6.55588 Alpha virt. eigenvalues -- 6.57935 6.60162 6.61955 6.63135 6.64713 Alpha virt. eigenvalues -- 6.67407 6.68284 6.69557 6.70986 6.72514 Alpha virt. eigenvalues -- 6.74884 6.77237 6.78459 6.80364 6.81676 Alpha virt. eigenvalues -- 6.82930 6.89657 6.92686 6.97571 6.97639 Alpha virt. eigenvalues -- 6.98969 7.00211 7.03713 7.05531 7.09888 Alpha virt. eigenvalues -- 7.11229 7.13363 7.14580 7.17527 7.17828 Alpha virt. eigenvalues -- 7.22335 7.31862 7.33353 7.36646 7.45788 Alpha virt. eigenvalues -- 7.49887 7.52049 7.55029 7.60047 7.65525 Alpha virt. eigenvalues -- 7.66979 7.76222 7.93614 8.04134 8.06830 Alpha virt. eigenvalues -- 8.25740 8.47153 8.54542 14.63287 15.74690 Alpha virt. eigenvalues -- 15.87439 16.32721 17.26971 17.77600 18.04002 Alpha virt. eigenvalues -- 18.37501 19.23796 19.88628 Beta occ. eigenvalues -- -19.35223 -19.33138 -19.31894 -19.29697 -10.37905 Beta occ. eigenvalues -- -10.37237 -10.31176 -10.29595 -10.29413 -10.29369 Beta occ. eigenvalues -- -1.26791 -1.23801 -1.04741 -0.97982 -0.90573 Beta occ. eigenvalues -- -0.87292 -0.81409 -0.79706 -0.73399 -0.69683 Beta occ. eigenvalues -- -0.62489 -0.61236 -0.59055 -0.56516 -0.55814 Beta occ. eigenvalues -- -0.54581 -0.52555 -0.51103 -0.50491 -0.50142 Beta occ. eigenvalues -- -0.49151 -0.48590 -0.47909 -0.46250 -0.45106 Beta occ. eigenvalues -- -0.44121 -0.41986 -0.41304 -0.35827 -0.33436 Beta virt. eigenvalues -- -0.06219 0.02596 0.03260 0.03704 0.04251 Beta virt. eigenvalues -- 0.05314 0.05417 0.05651 0.05931 0.06370 Beta virt. eigenvalues -- 0.07666 0.07932 0.08068 0.08244 0.09237 Beta virt. eigenvalues -- 0.09948 0.10791 0.11213 0.11354 0.11430 Beta virt. eigenvalues -- 0.11983 0.12027 0.13212 0.13410 0.13661 Beta virt. eigenvalues -- 0.14208 0.14629 0.14818 0.15059 0.15419 Beta virt. eigenvalues -- 0.16120 0.16462 0.16807 0.17021 0.17787 Beta virt. eigenvalues -- 0.18071 0.18602 0.18953 0.19878 0.20096 Beta virt. eigenvalues -- 0.20777 0.21579 0.22223 0.22601 0.22862 Beta virt. eigenvalues -- 0.23497 0.23857 0.24426 0.24679 0.24835 Beta virt. eigenvalues -- 0.25025 0.26163 0.26461 0.26972 0.27650 Beta virt. eigenvalues -- 0.28007 0.28176 0.28492 0.29414 0.29539 Beta virt. eigenvalues -- 0.29816 0.29979 0.30394 0.31206 0.31650 Beta virt. eigenvalues -- 0.31982 0.32730 0.32990 0.33780 0.33954 Beta virt. eigenvalues -- 0.34352 0.34715 0.35570 0.35909 0.36141 Beta virt. eigenvalues -- 0.36715 0.37055 0.37627 0.37939 0.37990 Beta virt. eigenvalues -- 0.38708 0.38862 0.39372 0.40070 0.40545 Beta virt. eigenvalues -- 0.40609 0.41461 0.42285 0.42674 0.43056 Beta virt. eigenvalues -- 0.43619 0.43836 0.44459 0.44855 0.45011 Beta virt. eigenvalues -- 0.45423 0.45748 0.46361 0.46960 0.47123 Beta virt. eigenvalues -- 0.47507 0.47786 0.48317 0.48730 0.49664 Beta virt. eigenvalues -- 0.49952 0.50056 0.50670 0.51095 0.51560 Beta virt. eigenvalues -- 0.52723 0.53055 0.53285 0.53376 0.54480 Beta virt. eigenvalues -- 0.54557 0.55481 0.56186 0.56979 0.57386 Beta virt. eigenvalues -- 0.57904 0.58097 0.58602 0.59106 0.59266 Beta virt. eigenvalues -- 0.59886 0.60305 0.61123 0.61639 0.61831 Beta virt. eigenvalues -- 0.62175 0.62818 0.63457 0.64009 0.64250 Beta virt. eigenvalues -- 0.64654 0.65917 0.66154 0.66705 0.67237 Beta virt. eigenvalues -- 0.67942 0.68332 0.69879 0.70308 0.71069 Beta virt. eigenvalues -- 0.71620 0.72571 0.73163 0.73792 0.74335 Beta virt. eigenvalues -- 0.75291 0.76153 0.76646 0.76850 0.77548 Beta virt. eigenvalues -- 0.78172 0.78618 0.79155 0.80027 0.80575 Beta virt. eigenvalues -- 0.81308 0.81863 0.82404 0.82586 0.83060 Beta virt. eigenvalues -- 0.83791 0.84006 0.84657 0.85042 0.85766 Beta virt. eigenvalues -- 0.86145 0.86725 0.87835 0.88432 0.88996 Beta virt. eigenvalues -- 0.89332 0.90034 0.90667 0.91223 0.91808 Beta virt. eigenvalues -- 0.91865 0.92411 0.92756 0.93208 0.94427 Beta virt. eigenvalues -- 0.94919 0.95909 0.96155 0.96789 0.97836 Beta virt. eigenvalues -- 0.97895 0.98794 0.99237 0.99685 1.00551 Beta virt. eigenvalues -- 1.00817 1.01774 1.02403 1.03190 1.03234 Beta virt. eigenvalues -- 1.03856 1.04690 1.04884 1.06182 1.06497 Beta virt. eigenvalues -- 1.06929 1.07066 1.07407 1.08844 1.09519 Beta virt. eigenvalues -- 1.09918 1.11210 1.11873 1.12216 1.12980 Beta virt. eigenvalues -- 1.13111 1.14239 1.14646 1.14992 1.15497 Beta virt. eigenvalues -- 1.16565 1.17634 1.17895 1.18158 1.18706 Beta virt. eigenvalues -- 1.19754 1.20265 1.21091 1.21432 1.21764 Beta virt. eigenvalues -- 1.22683 1.23560 1.23813 1.24665 1.25112 Beta virt. eigenvalues -- 1.25773 1.26638 1.27631 1.28487 1.29186 Beta virt. eigenvalues -- 1.29960 1.30953 1.31861 1.32170 1.32992 Beta virt. eigenvalues -- 1.33487 1.33768 1.35010 1.35922 1.36638 Beta virt. eigenvalues -- 1.37511 1.38101 1.38898 1.39446 1.40075 Beta virt. eigenvalues -- 1.41314 1.41533 1.42094 1.42645 1.43164 Beta virt. eigenvalues -- 1.43795 1.44252 1.45716 1.46739 1.47037 Beta virt. eigenvalues -- 1.47914 1.48604 1.48770 1.49423 1.50726 Beta virt. eigenvalues -- 1.51050 1.51736 1.52662 1.52984 1.53770 Beta virt. eigenvalues -- 1.54320 1.55569 1.55748 1.55845 1.56676 Beta virt. eigenvalues -- 1.57131 1.58243 1.59202 1.59553 1.60375 Beta virt. eigenvalues -- 1.61007 1.61165 1.62388 1.62658 1.63239 Beta virt. eigenvalues -- 1.63562 1.64452 1.64835 1.65195 1.65543 Beta virt. eigenvalues -- 1.66376 1.67588 1.67742 1.68978 1.69126 Beta virt. eigenvalues -- 1.69825 1.70081 1.71101 1.71701 1.72890 Beta virt. eigenvalues -- 1.74018 1.74630 1.74893 1.75779 1.76195 Beta virt. eigenvalues -- 1.77205 1.77551 1.78164 1.79225 1.79942 Beta virt. eigenvalues -- 1.80476 1.81227 1.81867 1.82530 1.83327 Beta virt. eigenvalues -- 1.83981 1.84971 1.85535 1.86643 1.87089 Beta virt. eigenvalues -- 1.88037 1.89020 1.91216 1.91365 1.92110 Beta virt. eigenvalues -- 1.93186 1.93562 1.95128 1.95702 1.97051 Beta virt. eigenvalues -- 1.97355 1.97858 1.98765 1.99732 2.00229 Beta virt. eigenvalues -- 2.00636 2.01685 2.02716 2.04058 2.04305 Beta virt. eigenvalues -- 2.05077 2.05330 2.07624 2.07715 2.09487 Beta virt. eigenvalues -- 2.10100 2.11450 2.12432 2.12815 2.13295 Beta virt. eigenvalues -- 2.13913 2.15231 2.16337 2.17673 2.18661 Beta virt. eigenvalues -- 2.19346 2.20015 2.20892 2.22788 2.22902 Beta virt. eigenvalues -- 2.23871 2.24760 2.25746 2.26054 2.26405 Beta virt. eigenvalues -- 2.27257 2.28594 2.29930 2.31007 2.32348 Beta virt. eigenvalues -- 2.33148 2.34986 2.35205 2.35592 2.35873 Beta virt. eigenvalues -- 2.36895 2.37649 2.38203 2.39881 2.40217 Beta virt. eigenvalues -- 2.41943 2.42624 2.44135 2.45417 2.46346 Beta virt. eigenvalues -- 2.49742 2.50818 2.51862 2.53509 2.54317 Beta virt. eigenvalues -- 2.54896 2.57688 2.57948 2.59566 2.60339 Beta virt. eigenvalues -- 2.62671 2.64582 2.64887 2.67253 2.68732 Beta virt. eigenvalues -- 2.71371 2.72424 2.73090 2.73977 2.76659 Beta virt. eigenvalues -- 2.77649 2.80812 2.81408 2.82854 2.84080 Beta virt. eigenvalues -- 2.85043 2.87009 2.89158 2.90640 2.92578 Beta virt. eigenvalues -- 2.93389 2.94908 2.97308 2.98929 2.99918 Beta virt. eigenvalues -- 3.03573 3.05168 3.07244 3.07750 3.09645 Beta virt. eigenvalues -- 3.10782 3.12599 3.15076 3.17255 3.18204 Beta virt. eigenvalues -- 3.19907 3.21234 3.23091 3.24639 3.25849 Beta virt. eigenvalues -- 3.28047 3.28440 3.29363 3.31917 3.32451 Beta virt. eigenvalues -- 3.34786 3.36006 3.36251 3.38623 3.39914 Beta virt. eigenvalues -- 3.40766 3.41427 3.43246 3.43947 3.44197 Beta virt. eigenvalues -- 3.44994 3.46189 3.46943 3.48464 3.49123 Beta virt. eigenvalues -- 3.50279 3.52005 3.52538 3.53487 3.54686 Beta virt. eigenvalues -- 3.56442 3.57275 3.57529 3.58737 3.61010 Beta virt. eigenvalues -- 3.62106 3.63170 3.64311 3.64980 3.65342 Beta virt. eigenvalues -- 3.67169 3.67806 3.68221 3.69550 3.70868 Beta virt. eigenvalues -- 3.71825 3.72597 3.73057 3.73848 3.75221 Beta virt. eigenvalues -- 3.75943 3.76695 3.79130 3.79492 3.81869 Beta virt. eigenvalues -- 3.82219 3.83398 3.84125 3.84641 3.85353 Beta virt. eigenvalues -- 3.86610 3.88059 3.89009 3.91201 3.92847 Beta virt. eigenvalues -- 3.93524 3.93984 3.95792 3.97369 3.98727 Beta virt. eigenvalues -- 3.99319 4.00642 4.01345 4.03509 4.03901 Beta virt. eigenvalues -- 4.05350 4.06595 4.07865 4.08065 4.08936 Beta virt. eigenvalues -- 4.09646 4.11013 4.12355 4.13249 4.14574 Beta virt. eigenvalues -- 4.15631 4.15953 4.18586 4.19178 4.19810 Beta virt. eigenvalues -- 4.20448 4.22127 4.23427 4.24550 4.26601 Beta virt. eigenvalues -- 4.28432 4.29798 4.30284 4.31723 4.32267 Beta virt. eigenvalues -- 4.33265 4.34477 4.35852 4.36823 4.37831 Beta virt. eigenvalues -- 4.38821 4.41953 4.43667 4.44815 4.45523 Beta virt. eigenvalues -- 4.46690 4.48706 4.50781 4.51132 4.53041 Beta virt. eigenvalues -- 4.54748 4.56307 4.58084 4.59591 4.60459 Beta virt. eigenvalues -- 4.61305 4.62592 4.63344 4.66377 4.66856 Beta virt. eigenvalues -- 4.67109 4.67924 4.69572 4.70131 4.71709 Beta virt. eigenvalues -- 4.72505 4.74198 4.75520 4.77170 4.77738 Beta virt. eigenvalues -- 4.78244 4.80173 4.80975 4.83287 4.83924 Beta virt. eigenvalues -- 4.86275 4.86556 4.89979 4.91235 4.92387 Beta virt. eigenvalues -- 4.92933 4.93767 4.95507 4.97260 4.98175 Beta virt. eigenvalues -- 4.99314 5.00189 5.03072 5.03838 5.04690 Beta virt. eigenvalues -- 5.07382 5.08873 5.09649 5.10907 5.12137 Beta virt. eigenvalues -- 5.13346 5.14271 5.16030 5.16722 5.17325 Beta virt. eigenvalues -- 5.18809 5.20837 5.21617 5.22273 5.24902 Beta virt. eigenvalues -- 5.26437 5.27958 5.29338 5.30978 5.31904 Beta virt. eigenvalues -- 5.33170 5.34018 5.35132 5.38806 5.40707 Beta virt. eigenvalues -- 5.42649 5.43024 5.44233 5.45415 5.46561 Beta virt. eigenvalues -- 5.47650 5.50508 5.50912 5.53606 5.56234 Beta virt. eigenvalues -- 5.57585 5.60128 5.62219 5.62837 5.65404 Beta virt. eigenvalues -- 5.67233 5.72149 5.80532 5.81587 5.84211 Beta virt. eigenvalues -- 5.87189 5.89919 5.91503 5.94865 5.95175 Beta virt. eigenvalues -- 5.96466 5.99561 6.00009 6.02160 6.03259 Beta virt. eigenvalues -- 6.07153 6.08319 6.09462 6.11425 6.13056 Beta virt. eigenvalues -- 6.14818 6.18652 6.24389 6.29420 6.30277 Beta virt. eigenvalues -- 6.37936 6.40085 6.43938 6.52845 6.54119 Beta virt. eigenvalues -- 6.55943 6.58258 6.60493 6.62611 6.63465 Beta virt. eigenvalues -- 6.65169 6.68320 6.68819 6.70295 6.71443 Beta virt. eigenvalues -- 6.73098 6.75492 6.77546 6.79088 6.80848 Beta virt. eigenvalues -- 6.82531 6.83710 6.90572 6.93509 6.98041 Beta virt. eigenvalues -- 6.99086 6.99651 7.01341 7.04235 7.06549 Beta virt. eigenvalues -- 7.10660 7.12119 7.14386 7.15964 7.18256 Beta virt. eigenvalues -- 7.19254 7.23057 7.33105 7.34582 7.37493 Beta virt. eigenvalues -- 7.46226 7.50845 7.52470 7.55948 7.61464 Beta virt. eigenvalues -- 7.66326 7.67330 7.77743 7.94422 8.04659 Beta virt. eigenvalues -- 8.08284 8.26054 8.47668 8.54814 14.64609 Beta virt. eigenvalues -- 15.74831 15.88052 16.32885 17.27146 17.77842 Beta virt. eigenvalues -- 18.04081 18.37639 19.23973 19.88854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.624596 0.453843 0.504455 0.581987 -1.007493 -0.357220 2 H 0.453843 0.442759 -0.035111 -0.006195 -0.148321 0.030572 3 H 0.504455 -0.035111 0.456908 0.004855 -0.150556 -0.089332 4 H 0.581987 -0.006195 0.004855 0.442434 -0.073353 -0.020301 5 C -1.007493 -0.148321 -0.150556 -0.073353 8.060912 -0.777819 6 C -0.357220 0.030572 -0.089332 -0.020301 -0.777819 7.973253 7 H 0.166507 0.013020 0.009710 0.007616 -0.124632 0.276219 8 C -0.157468 -0.023387 -0.017454 -0.000827 -0.069043 -0.764424 9 H -0.004343 -0.002005 -0.002004 0.000516 -0.006601 -0.269928 10 H -0.007356 -0.000269 0.000704 -0.000593 -0.017156 -0.101485 11 C 0.015962 0.013636 0.001667 0.000973 -0.051647 0.087317 12 H -0.025058 -0.014999 -0.002745 0.000827 0.090309 -0.033996 13 H 0.008242 0.002968 0.001233 -0.000207 -0.030526 0.025468 14 H -0.000151 -0.000467 -0.001405 0.000417 0.008386 -0.003535 15 C -0.368763 -0.050724 0.020117 -0.086719 -0.849005 0.061505 16 H 0.032543 -0.000930 0.003434 0.005692 0.105739 -0.104642 17 H -0.071509 -0.019579 0.002551 -0.016182 -0.110583 -0.054106 18 H -0.053623 0.000906 0.000542 -0.032891 -0.296489 0.037311 19 O 0.043044 0.014789 0.014101 -0.011906 -0.906399 0.254710 20 O 0.006591 0.002068 0.001645 -0.000477 -0.114350 -0.137048 21 O 0.114343 0.002822 0.051564 -0.003288 -0.047471 -0.548070 22 O -0.029497 -0.000908 -0.019592 0.003309 0.027539 -0.183237 23 H -0.060060 -0.006325 -0.023200 -0.002987 -0.027536 0.048695 7 8 9 10 11 12 1 C 0.166507 -0.157468 -0.004343 -0.007356 0.015962 -0.025058 2 H 0.013020 -0.023387 -0.002005 -0.000269 0.013636 -0.014999 3 H 0.009710 -0.017454 -0.002004 0.000704 0.001667 -0.002745 4 H 0.007616 -0.000827 0.000516 -0.000593 0.000973 0.000827 5 C -0.124632 -0.069043 -0.006601 -0.017156 -0.051647 0.090309 6 C 0.276219 -0.764424 -0.269928 -0.101485 0.087317 -0.033996 7 H 0.853556 -0.362688 -0.076212 -0.023585 0.012569 -0.003192 8 C -0.362688 6.550032 0.543280 0.494377 -0.055560 0.032184 9 H -0.076212 0.543280 0.720337 -0.026677 -0.163743 0.008787 10 H -0.023585 0.494377 -0.026677 0.551743 -0.025654 -0.011625 11 C 0.012569 -0.055560 -0.163743 -0.025654 5.978241 0.245851 12 H -0.003192 0.032184 0.008787 -0.011625 0.245851 0.462070 13 H 0.003777 -0.079024 -0.034461 -0.014708 0.513654 -0.056661 14 H 0.002781 0.027570 -0.004442 0.002298 0.384078 0.017157 15 C -0.182506 0.132587 0.026979 0.027797 -0.046174 -0.000330 16 H -0.007400 0.004520 0.001876 -0.022203 -0.002723 0.003175 17 H -0.039548 0.033224 0.010187 0.010164 -0.000348 0.003098 18 H -0.004545 0.004348 0.000318 0.004865 -0.004246 -0.003773 19 O 0.010890 0.010081 0.001020 0.009517 0.000978 -0.005104 20 O 0.065318 0.020917 0.002470 0.000708 0.000934 -0.001224 21 O -0.046270 0.041447 0.037250 -0.004696 0.001694 0.009713 22 O 0.057988 -0.001535 -0.003680 0.004582 -0.007204 -0.001030 23 H -0.053776 0.044926 0.002753 0.001788 0.000917 -0.000426 13 14 15 16 17 18 1 C 0.008242 -0.000151 -0.368763 0.032543 -0.071509 -0.053623 2 H 0.002968 -0.000467 -0.050724 -0.000930 -0.019579 0.000906 3 H 0.001233 -0.001405 0.020117 0.003434 0.002551 0.000542 4 H -0.000207 0.000417 -0.086719 0.005692 -0.016182 -0.032891 5 C -0.030526 0.008386 -0.849005 0.105739 -0.110583 -0.296489 6 C 0.025468 -0.003535 0.061505 -0.104642 -0.054106 0.037311 7 H 0.003777 0.002781 -0.182506 -0.007400 -0.039548 -0.004545 8 C -0.079024 0.027570 0.132587 0.004520 0.033224 0.004348 9 H -0.034461 -0.004442 0.026979 0.001876 0.010187 0.000318 10 H -0.014708 0.002298 0.027797 -0.022203 0.010164 0.004865 11 C 0.513654 0.384078 -0.046174 -0.002723 -0.000348 -0.004246 12 H -0.056661 0.017157 -0.000330 0.003175 0.003098 -0.003773 13 H 0.468981 -0.013909 -0.003181 -0.001357 -0.001139 0.000234 14 H -0.013909 0.364335 -0.003651 -0.000183 -0.000880 -0.000505 15 C -0.003181 -0.003651 7.427292 0.314664 0.455760 0.669470 16 H -0.001357 -0.000183 0.314664 0.451864 -0.047055 -0.071457 17 H -0.001139 -0.000880 0.455760 -0.047055 0.519106 0.007042 18 H 0.000234 -0.000505 0.669470 -0.071457 0.007042 0.620987 19 O 0.000084 -0.000946 0.066654 -0.016477 -0.006866 0.013229 20 O 0.000699 -0.000433 -0.048464 0.007280 -0.013910 -0.006723 21 O -0.008313 0.005012 -0.007633 0.003561 0.005380 -0.001146 22 O -0.000733 0.000666 0.000851 -0.000731 -0.000027 -0.000168 23 H 0.000102 -0.000545 0.005615 -0.004232 0.004508 0.001780 19 20 21 22 23 1 C 0.043044 0.006591 0.114343 -0.029497 -0.060060 2 H 0.014789 0.002068 0.002822 -0.000908 -0.006325 3 H 0.014101 0.001645 0.051564 -0.019592 -0.023200 4 H -0.011906 -0.000477 -0.003288 0.003309 -0.002987 5 C -0.906399 -0.114350 -0.047471 0.027539 -0.027536 6 C 0.254710 -0.137048 -0.548070 -0.183237 0.048695 7 H 0.010890 0.065318 -0.046270 0.057988 -0.053776 8 C 0.010081 0.020917 0.041447 -0.001535 0.044926 9 H 0.001020 0.002470 0.037250 -0.003680 0.002753 10 H 0.009517 0.000708 -0.004696 0.004582 0.001788 11 C 0.000978 0.000934 0.001694 -0.007204 0.000917 12 H -0.005104 -0.001224 0.009713 -0.001030 -0.000426 13 H 0.000084 0.000699 -0.008313 -0.000733 0.000102 14 H -0.000946 -0.000433 0.005012 0.000666 -0.000545 15 C 0.066654 -0.048464 -0.007633 0.000851 0.005615 16 H -0.016477 0.007280 0.003561 -0.000731 -0.004232 17 H -0.006866 -0.013910 0.005380 -0.000027 0.004508 18 H 0.013229 -0.006723 -0.001146 -0.000168 0.001780 19 O 9.314207 -0.211087 0.048593 -0.028806 0.040799 20 O -0.211087 8.966817 0.017110 0.006074 0.026476 21 O 0.048593 0.017110 9.158504 -0.294792 0.018855 22 O -0.028806 0.006074 -0.294792 8.930170 0.067522 23 H 0.040799 0.026476 0.018855 0.067522 0.623782 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.046436 -0.004095 -0.009654 0.008803 -0.023478 -0.026258 2 H -0.004095 0.011247 0.003863 -0.004350 -0.005303 -0.000961 3 H -0.009654 0.003863 -0.005692 -0.001267 0.002462 0.010569 4 H 0.008803 -0.004350 -0.001267 0.002831 -0.000934 -0.004189 5 C -0.023478 -0.005303 0.002462 -0.000934 0.096584 -0.056953 6 C -0.026258 -0.000961 0.010569 -0.004189 -0.056953 0.962366 7 H -0.005655 0.000448 -0.000619 -0.000167 -0.011976 0.090498 8 C 0.004842 -0.002301 -0.001665 0.000559 0.031877 -0.231428 9 H 0.000511 -0.000317 -0.000351 0.000137 0.008427 -0.090846 10 H 0.000944 0.000507 -0.000002 -0.000092 -0.008175 0.011773 11 C 0.002325 0.000150 -0.000071 0.000086 -0.006375 0.020097 12 H -0.002312 0.000488 0.000067 -0.000268 0.002584 0.005915 13 H 0.000677 -0.000160 -0.000021 0.000051 -0.000309 -0.004047 14 H -0.000273 0.000089 0.000044 -0.000046 -0.000272 0.001896 15 C -0.004701 -0.002685 0.000302 0.000089 0.002508 -0.012120 16 H 0.001789 -0.000101 -0.000064 0.000072 -0.001689 -0.004629 17 H -0.002790 0.000092 0.000075 0.000218 0.005103 0.001260 18 H 0.001389 0.000015 0.000232 0.000077 -0.004416 0.000011 19 O 0.007797 0.000892 -0.000243 0.001829 -0.005196 0.008794 20 O 0.006798 -0.000675 0.000399 -0.000325 0.020288 -0.124797 21 O -0.001057 0.003959 0.000073 -0.000564 0.005300 -0.112338 22 O 0.003570 -0.001115 -0.001611 0.000495 -0.003255 0.000405 23 H 0.001069 -0.001241 -0.000770 0.000476 0.004679 -0.014834 7 8 9 10 11 12 1 C -0.005655 0.004842 0.000511 0.000944 0.002325 -0.002312 2 H 0.000448 -0.002301 -0.000317 0.000507 0.000150 0.000488 3 H -0.000619 -0.001665 -0.000351 -0.000002 -0.000071 0.000067 4 H -0.000167 0.000559 0.000137 -0.000092 0.000086 -0.000268 5 C -0.011976 0.031877 0.008427 -0.008175 -0.006375 0.002584 6 C 0.090498 -0.231428 -0.090846 0.011773 0.020097 0.005915 7 H -0.044568 -0.012078 -0.003947 0.003798 -0.000730 -0.000162 8 C -0.012078 0.099300 0.049544 -0.012604 -0.018425 -0.003051 9 H -0.003947 0.049544 0.032829 -0.006118 -0.004633 -0.001324 10 H 0.003798 -0.012604 -0.006118 0.000993 0.003444 -0.000493 11 C -0.000730 -0.018425 -0.004633 0.003444 0.035890 -0.002063 12 H -0.000162 -0.003051 -0.001324 -0.000493 -0.002063 0.003179 13 H -0.000066 0.002108 0.001386 0.000405 0.001820 -0.001121 14 H -0.000034 -0.001007 -0.000785 0.000519 -0.000872 0.000762 15 C -0.003214 0.006492 0.000691 0.000240 -0.000094 -0.000171 16 H -0.000996 0.001446 0.000280 -0.000158 0.000067 -0.000233 17 H 0.000085 -0.001582 -0.000139 0.001111 -0.000147 0.000521 18 H -0.000292 0.000674 -0.000059 0.000064 -0.000048 -0.000054 19 O 0.005440 -0.003869 -0.000835 0.000322 0.000680 -0.000128 20 O -0.076098 0.023299 0.004950 0.000631 -0.001290 -0.000516 21 O -0.008264 0.022558 0.011992 0.000014 0.001021 -0.000058 22 O -0.000445 0.003874 0.000338 -0.000273 -0.000123 -0.000204 23 H -0.002737 0.004640 0.000836 -0.000208 -0.000197 -0.000065 13 14 15 16 17 18 1 C 0.000677 -0.000273 -0.004701 0.001789 -0.002790 0.001389 2 H -0.000160 0.000089 -0.002685 -0.000101 0.000092 0.000015 3 H -0.000021 0.000044 0.000302 -0.000064 0.000075 0.000232 4 H 0.000051 -0.000046 0.000089 0.000072 0.000218 0.000077 5 C -0.000309 -0.000272 0.002508 -0.001689 0.005103 -0.004416 6 C -0.004047 0.001896 -0.012120 -0.004629 0.001260 0.000011 7 H -0.000066 -0.000034 -0.003214 -0.000996 0.000085 -0.000292 8 C 0.002108 -0.001007 0.006492 0.001446 -0.001582 0.000674 9 H 0.001386 -0.000785 0.000691 0.000280 -0.000139 -0.000059 10 H 0.000405 0.000519 0.000240 -0.000158 0.001111 0.000064 11 C 0.001820 -0.000872 -0.000094 0.000067 -0.000147 -0.000048 12 H -0.001121 0.000762 -0.000171 -0.000233 0.000521 -0.000054 13 H 0.000906 -0.000998 0.000319 0.000147 -0.000377 0.000032 14 H -0.000998 -0.000501 0.000012 -0.000074 0.000239 -0.000036 15 C 0.000319 0.000012 0.010176 0.001356 -0.002069 -0.000373 16 H 0.000147 -0.000074 0.001356 0.001985 0.000557 -0.000182 17 H -0.000377 0.000239 -0.002069 0.000557 -0.001749 -0.001307 18 H 0.000032 -0.000036 -0.000373 -0.000182 -0.001307 0.002645 19 O -0.000034 0.000063 -0.007133 0.001627 -0.000179 -0.000955 20 O 0.000329 -0.000355 0.009260 -0.001277 0.001012 0.001963 21 O -0.000059 -0.000020 -0.000219 0.000405 0.000157 -0.000023 22 O 0.000068 0.000081 0.000723 0.000031 0.000037 0.000026 23 H 0.000046 -0.000018 0.000600 0.000007 -0.000080 0.000039 19 20 21 22 23 1 C 0.007797 0.006798 -0.001057 0.003570 0.001069 2 H 0.000892 -0.000675 0.003959 -0.001115 -0.001241 3 H -0.000243 0.000399 0.000073 -0.001611 -0.000770 4 H 0.001829 -0.000325 -0.000564 0.000495 0.000476 5 C -0.005196 0.020288 0.005300 -0.003255 0.004679 6 C 0.008794 -0.124797 -0.112338 0.000405 -0.014834 7 H 0.005440 -0.076098 -0.008264 -0.000445 -0.002737 8 C -0.003869 0.023299 0.022558 0.003874 0.004640 9 H -0.000835 0.004950 0.011992 0.000338 0.000836 10 H 0.000322 0.000631 0.000014 -0.000273 -0.000208 11 C 0.000680 -0.001290 0.001021 -0.000123 -0.000197 12 H -0.000128 -0.000516 -0.000058 -0.000204 -0.000065 13 H -0.000034 0.000329 -0.000059 0.000068 0.000046 14 H 0.000063 -0.000355 -0.000020 0.000081 -0.000018 15 C -0.007133 0.009260 -0.000219 0.000723 0.000600 16 H 0.001627 -0.001277 0.000405 0.000031 0.000007 17 H -0.000179 0.001012 0.000157 0.000037 -0.000080 18 H -0.000955 0.001963 -0.000023 0.000026 0.000039 19 O 0.047228 -0.034258 -0.000179 -0.001555 -0.002176 20 O -0.034258 0.566270 0.014254 -0.001065 0.004096 21 O -0.000179 0.014254 0.223946 -0.018702 -0.004764 22 O -0.001555 -0.001065 -0.018702 0.040922 0.005558 23 H -0.002176 0.004096 -0.004764 0.005558 0.000858 Mulliken charges and spin densities: 1 2 1 C -1.409573 0.006678 2 H 0.331836 -0.001554 3 H 0.267915 -0.003944 4 H 0.207298 0.003520 5 C 2.516096 0.051481 6 C 0.650092 0.430187 7 H 0.444400 -0.071780 8 C -0.408082 -0.036796 9 H 0.238323 0.002566 10 H 0.147464 -0.003358 11 C -0.901173 0.030514 12 H 0.286991 0.001294 13 H 0.218776 0.001102 14 H 0.218350 -0.001585 15 C -1.562142 -0.000013 16 H 0.345042 0.000366 17 H 0.330713 0.000044 18 H 0.114533 -0.000576 19 O -0.655107 0.017932 20 O -0.591392 0.412894 21 O -0.554170 0.137431 22 O -0.526760 0.027783 23 H 0.290570 -0.004186 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.602524 0.004700 5 C 2.516096 0.051481 6 C 0.650092 0.430187 8 C -0.022295 -0.037588 11 C -0.177055 0.031326 15 C -0.771855 -0.000180 19 O -0.655107 0.017932 20 O -0.146992 0.341115 21 O -0.554170 0.137431 22 O -0.236190 0.023597 APT charges: 1 1 C -0.006512 2 H 0.018624 3 H 0.025741 4 H 0.008152 5 C 0.320484 6 C 0.530691 7 H -0.114966 8 C 0.049913 9 H -0.005891 10 H -0.003165 11 C 0.040701 12 H -0.010119 13 H -0.016284 14 H 0.009027 15 C -0.022710 16 H 0.021760 17 H 0.011844 18 H 0.009899 19 O -0.380702 20 O -0.109993 21 O -0.389489 22 O -0.238157 23 H 0.251153 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046005 5 C 0.320484 6 C 0.530691 8 C 0.040857 11 C 0.023325 15 C 0.020792 19 O -0.380702 20 O -0.224959 21 O -0.389489 22 O 0.012996 Electronic spatial extent (au): = 1419.4004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0445 Y= -2.5557 Z= 0.9348 Tot= 4.0834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4901 YY= -65.3156 ZZ= -61.0146 XY= -0.3527 XZ= -4.5519 YZ= -1.7928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2167 YY= -2.0421 ZZ= 2.2588 XY= -0.3527 XZ= -4.5519 YZ= -1.7928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5919 YYY= -6.7931 ZZZ= -0.0210 XYY= -3.7887 XXY= 6.9456 XXZ= 4.3871 XZZ= 0.3701 YZZ= 2.8337 YYZ= -2.0038 XYZ= 0.6577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.4937 YYYY= -616.8628 ZZZZ= -382.1479 XXXY= -9.5391 XXXZ= -16.9355 YYYX= 12.1914 YYYZ= -1.8693 ZZZX= -4.3392 ZZZY= 1.4769 XXYY= -232.3926 XXZZ= -208.7156 YYZZ= -159.8903 XXYZ= 0.2708 YYXZ= -0.5054 ZZXY= 1.8460 N-N= 6.323469859250D+02 E-N=-2.521901613449D+03 KE= 5.340416395378D+02 Exact polarizability: 109.121 2.940 97.006 3.097 3.108 90.569 Approx polarizability: 117.147 3.113 104.336 3.960 4.098 104.646 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00196 2.20727 0.78761 0.73627 2 H(1) 0.00022 0.98282 0.35070 0.32783 3 H(1) -0.00018 -0.79498 -0.28367 -0.26518 4 H(1) 0.00190 8.48931 3.02920 2.83173 5 C(13) -0.01308 -14.69979 -5.24525 -4.90332 6 C(13) 0.03945 44.34821 15.82454 14.79297 7 H(1) -0.00861 -38.47461 -13.72870 -12.83375 8 C(13) -0.00870 -9.78032 -3.48986 -3.26236 9 H(1) 0.00310 13.87112 4.94956 4.62691 10 H(1) 0.00180 8.03225 2.86611 2.67927 11 C(13) 0.01651 18.56132 6.62314 6.19139 12 H(1) -0.00039 -1.73386 -0.61868 -0.57835 13 H(1) 0.00033 1.46417 0.52245 0.48840 14 H(1) -0.00044 -1.95688 -0.69826 -0.65275 15 C(13) 0.00051 0.57451 0.20500 0.19164 16 H(1) -0.00017 -0.77058 -0.27496 -0.25704 17 H(1) 0.00014 0.61356 0.21893 0.20466 18 H(1) 0.00092 4.11832 1.46952 1.37372 19 O(17) 0.04102 -24.86670 -8.87306 -8.29464 20 O(17) 0.04375 -26.51999 -9.46299 -8.84612 21 O(17) 0.02351 -14.25428 -5.08628 -4.75472 22 O(17) 0.00619 -3.75476 -1.33979 -1.25245 23 H(1) -0.00086 -3.82813 -1.36597 -1.27693 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006796 -0.007032 0.013827 2 Atom -0.002381 -0.002056 0.004437 3 Atom -0.003753 -0.003002 0.006756 4 Atom -0.002094 -0.001022 0.003115 5 Atom 0.051015 -0.019193 -0.031822 6 Atom -0.084717 -0.236796 0.321513 7 Atom 0.112701 -0.075753 -0.036948 8 Atom 0.012484 -0.008178 -0.004306 9 Atom 0.007533 -0.004947 -0.002586 10 Atom 0.003940 -0.001092 -0.002848 11 Atom 0.016428 -0.019311 0.002883 12 Atom 0.002008 -0.000795 -0.001213 13 Atom 0.004924 -0.003289 -0.001635 14 Atom 0.004188 -0.002197 -0.001991 15 Atom -0.005246 0.010561 -0.005315 16 Atom -0.002616 0.007690 -0.005074 17 Atom -0.001221 0.004806 -0.003585 18 Atom -0.002592 0.004554 -0.001963 19 Atom -0.063209 0.236002 -0.172792 20 Atom 0.922683 0.006384 -0.929067 21 Atom -0.363063 -0.367634 0.730697 22 Atom -0.052946 0.033176 0.019770 23 Atom 0.004307 0.000656 -0.004963 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000331 -0.003667 -0.002909 2 Atom -0.000606 0.002907 -0.003676 3 Atom 0.000915 -0.002084 -0.000395 4 Atom 0.001336 -0.000719 -0.002629 5 Atom 0.056230 -0.028057 -0.019646 6 Atom -0.075504 0.318895 -0.133028 7 Atom 0.048295 0.074616 0.014393 8 Atom -0.002951 0.004039 0.000004 9 Atom 0.003166 -0.006794 -0.000568 10 Atom -0.006804 -0.005171 0.003707 11 Atom -0.002393 0.026950 -0.001121 12 Atom -0.002732 0.003040 -0.003509 13 Atom -0.001403 -0.000725 0.000325 14 Atom 0.000094 0.003923 0.002072 15 Atom -0.000115 0.002270 0.001996 16 Atom -0.002981 0.000428 0.001993 17 Atom -0.003600 0.000711 -0.001527 18 Atom 0.000041 0.000165 -0.002579 19 Atom 0.134021 -0.004322 -0.014452 20 Atom 1.322615 0.018700 0.005473 21 Atom -0.022089 0.139561 -0.187749 22 Atom -0.064516 0.114125 -0.141483 23 Atom 0.003418 0.000419 0.010111 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -1.019 -0.364 -0.340 0.6870 0.6950 0.2120 1 C(13) Bbb -0.0073 -0.974 -0.348 -0.325 0.7071 -0.7067 0.0255 Bcc 0.0149 1.993 0.711 0.665 -0.1675 -0.1324 0.9769 Baa -0.0041 -2.214 -0.790 -0.738 -0.5541 0.6808 0.4790 2 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.7779 0.6284 0.0067 Bcc 0.0070 3.732 1.332 1.245 0.2965 -0.3763 0.8778 Baa -0.0046 -2.448 -0.874 -0.817 0.8721 -0.4676 0.1440 3 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 0.4503 0.8822 0.1376 Bcc 0.0072 3.833 1.368 1.279 -0.1913 -0.0552 0.9800 Baa -0.0032 -1.699 -0.606 -0.567 0.7016 -0.6825 -0.2047 4 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.6886 0.5756 0.4411 Bcc 0.0046 2.466 0.880 0.822 -0.1832 -0.4504 0.8738 Baa -0.0515 -6.915 -2.468 -2.307 -0.3916 0.8674 0.3071 5 C(13) Bbb -0.0401 -5.377 -1.919 -1.794 0.3763 -0.1537 0.9137 Bcc 0.0916 12.293 4.386 4.100 0.8397 0.4733 -0.2662 Baa -0.2680 -35.961 -12.832 -11.995 0.3124 0.9489 0.0451 6 C(13) Bbb -0.2591 -34.772 -12.408 -11.599 0.8243 -0.2472 -0.5093 Bcc 0.5271 70.733 25.239 23.594 0.4722 -0.1963 0.8594 Baa -0.0879 -46.914 -16.740 -15.649 -0.2824 0.9482 0.1457 7 H(1) Bbb -0.0665 -35.503 -12.668 -11.843 -0.3186 -0.2360 0.9181 Bcc 0.1545 82.417 29.408 27.491 0.9048 0.2129 0.3687 Baa -0.0087 -1.165 -0.416 -0.388 0.1651 0.9743 -0.1535 8 C(13) Bbb -0.0051 -0.685 -0.244 -0.228 -0.1905 0.1842 0.9642 Bcc 0.0138 1.849 0.660 0.617 0.9677 -0.1300 0.2160 Baa -0.0067 -3.570 -1.274 -1.191 0.4495 -0.6009 0.6610 9 H(1) Bbb -0.0048 -2.579 -0.920 -0.860 0.1378 0.7777 0.6133 Bcc 0.0115 6.149 2.194 2.051 0.8826 0.1846 -0.4324 Baa -0.0059 -3.128 -1.116 -1.043 0.4043 0.8462 -0.3471 10 H(1) Bbb -0.0056 -3.007 -1.073 -1.003 0.5249 0.0961 0.8457 Bcc 0.0115 6.135 2.189 2.047 0.7490 -0.5241 -0.4054 Baa -0.0197 -2.637 -0.941 -0.880 0.2544 0.9321 -0.2579 11 C(13) Bbb -0.0179 -2.403 -0.857 -0.801 -0.5606 0.3594 0.7461 Bcc 0.0376 5.040 1.798 1.681 0.7881 -0.0453 0.6139 Baa -0.0045 -2.426 -0.866 -0.809 -0.0802 0.6491 0.7565 12 H(1) Bbb -0.0018 -0.960 -0.342 -0.320 0.7238 0.5597 -0.4035 Bcc 0.0063 3.386 1.208 1.129 0.6853 -0.5152 0.5148 Baa -0.0035 -1.891 -0.675 -0.631 0.1534 0.9821 -0.1089 13 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 0.1272 0.0897 0.9878 Bcc 0.0052 2.798 0.998 0.933 0.9799 -0.1654 -0.1112 Baa -0.0051 -2.712 -0.968 -0.905 -0.3219 -0.5453 0.7740 14 H(1) Bbb -0.0011 -0.603 -0.215 -0.201 -0.3410 0.8294 0.4425 Bcc 0.0062 3.315 1.183 1.106 0.8832 0.1215 0.4530 Baa -0.0077 -1.030 -0.368 -0.344 -0.6821 -0.0838 0.7264 15 C(13) Bbb -0.0031 -0.420 -0.150 -0.140 0.7312 -0.0924 0.6759 Bcc 0.0108 1.451 0.518 0.484 0.0105 0.9922 0.1243 Baa -0.0057 -3.034 -1.083 -1.012 -0.3331 -0.2112 0.9189 16 H(1) Bbb -0.0030 -1.623 -0.579 -0.541 0.9099 0.1836 0.3720 Bcc 0.0087 4.658 1.662 1.554 -0.2473 0.9600 0.1310 Baa -0.0039 -2.059 -0.735 -0.687 -0.0660 0.1465 0.9870 17 H(1) Bbb -0.0029 -1.549 -0.553 -0.517 0.9062 0.4228 -0.0021 Bcc 0.0068 3.608 1.287 1.203 -0.4176 0.8943 -0.1606 Baa -0.0029 -1.569 -0.560 -0.524 -0.4359 0.2949 0.8503 18 H(1) Bbb -0.0025 -1.339 -0.478 -0.447 0.9000 0.1448 0.4111 Bcc 0.0055 2.909 1.038 0.970 -0.0019 0.9445 -0.3285 Baa -0.1733 12.540 4.475 4.183 -0.0062 0.0373 0.9993 19 O(17) Bbb -0.1144 8.281 2.955 2.762 0.9341 -0.3565 0.0191 Bcc 0.2877 -20.821 -7.429 -6.945 0.3569 0.9336 -0.0326 Baa -0.9392 67.963 24.251 22.670 -0.4924 0.6856 0.5362 20 O(17) Bbb -0.9251 66.942 23.887 22.329 0.3064 -0.4400 0.8441 Bcc 1.8644 -134.905 -48.137 -44.999 0.8146 0.5799 0.0066 Baa -0.3989 28.865 10.300 9.628 -0.0585 0.9836 0.1707 21 O(17) Bbb -0.3805 27.531 9.824 9.183 0.9907 0.0783 -0.1112 Bcc 0.7794 -56.395 -20.123 -18.811 0.1227 -0.1626 0.9790 Baa -0.1475 10.676 3.810 3.561 -0.6275 0.3286 0.7059 22 O(17) Bbb -0.0780 5.642 2.013 1.882 0.6585 0.7078 0.2558 Bcc 0.2255 -16.318 -5.823 -5.443 0.4156 -0.6253 0.6605 Baa -0.0128 -6.844 -2.442 -2.283 0.1032 -0.6133 0.7830 23 H(1) Bbb 0.0029 1.537 0.548 0.513 0.8740 -0.3200 -0.3658 Bcc 0.0099 5.307 1.894 1.770 0.4749 0.7221 0.5030 --------------------------------------------------------------------------------- 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 ----1818.0367 -4.9026 -3.0669 -0.0011 -0.0009 0.0007 Low frequencies --- 8.3967 104.7168 117.8829 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.1761791 13.5271056 8.3589201 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 -- -1818.0366 104.6260 117.8797 Red. masses -- 1.1184 2.5055 4.0785 Frc consts -- 2.1779 0.0162 0.0334 IR Inten -- 436.4299 0.6901 1.9345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 -0.01 0.01 0.12 -0.15 -0.02 2 1 0.00 0.00 0.00 -0.12 -0.04 0.04 0.09 -0.32 -0.08 3 1 0.00 0.00 0.00 -0.09 0.00 0.00 0.30 -0.13 0.03 4 1 0.00 0.00 0.01 -0.14 0.01 -0.02 0.03 -0.05 -0.01 5 6 0.01 -0.01 0.01 -0.05 -0.02 0.00 0.01 -0.06 -0.02 6 6 -0.04 0.00 -0.05 0.00 -0.04 0.01 0.01 -0.05 -0.02 7 1 0.92 0.29 0.23 0.02 0.00 0.00 -0.05 -0.03 0.02 8 6 0.00 0.00 0.01 -0.02 -0.08 -0.03 0.04 -0.05 0.07 9 1 -0.01 0.00 0.00 -0.11 -0.21 -0.24 0.02 -0.12 -0.03 10 1 0.00 0.00 0.00 -0.02 -0.22 0.17 0.13 -0.14 0.19 11 6 0.00 0.00 0.00 0.07 0.24 -0.07 0.00 0.18 0.15 12 1 0.00 0.00 0.00 0.08 0.45 0.23 0.05 0.21 0.22 13 1 0.00 0.00 0.00 0.02 0.06 -0.10 0.04 0.24 0.23 14 1 0.00 0.00 0.00 0.15 0.44 -0.35 -0.14 0.24 0.06 15 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.09 -0.04 -0.14 16 1 0.00 0.00 0.00 -0.02 -0.06 0.04 -0.15 0.05 -0.14 17 1 0.00 0.00 0.00 -0.06 -0.03 0.08 -0.09 -0.10 -0.21 18 1 0.00 -0.01 0.00 -0.07 -0.02 0.04 -0.10 -0.04 -0.15 19 8 0.00 0.01 -0.03 -0.03 0.01 -0.05 0.01 0.04 0.11 20 8 -0.05 -0.02 0.02 0.02 0.01 -0.05 -0.09 0.11 0.12 21 8 0.01 0.01 0.02 0.06 -0.06 0.04 0.00 -0.05 -0.02 22 8 0.00 0.00 0.00 0.09 -0.03 0.10 0.00 0.04 -0.23 23 1 0.00 0.02 0.00 0.04 0.02 -0.01 0.02 -0.01 0.07 4 5 6 A A A Frequencies -- 144.5831 180.2042 219.7352 Red. masses -- 4.4364 1.0858 2.0263 Frc consts -- 0.0546 0.0208 0.0576 IR Inten -- 0.9313 0.0869 0.8842 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.05 0.02 0.01 -0.01 0.05 0.07 -0.01 2 1 0.02 -0.21 -0.06 0.19 0.52 -0.09 0.04 -0.03 -0.06 3 1 0.38 0.13 -0.07 -0.45 -0.09 0.01 0.20 0.11 -0.05 4 1 -0.08 0.27 -0.01 0.40 -0.36 0.03 0.00 0.18 0.07 5 6 0.02 0.03 -0.04 -0.02 0.00 -0.01 -0.01 -0.01 0.00 6 6 -0.01 -0.02 -0.12 -0.01 -0.01 -0.01 0.02 -0.04 0.01 7 1 -0.01 -0.09 -0.11 -0.01 -0.02 -0.01 0.08 0.00 -0.01 8 6 0.04 -0.03 0.01 0.00 -0.02 0.01 0.04 0.03 0.00 9 1 0.11 -0.05 0.01 -0.01 -0.03 0.00 -0.02 0.07 0.03 10 1 0.13 -0.06 0.05 0.03 -0.03 0.03 0.07 0.05 -0.04 11 6 -0.13 0.05 0.18 0.00 0.03 0.02 0.09 0.03 -0.04 12 1 -0.12 -0.01 0.10 0.11 -0.07 -0.07 0.35 -0.22 -0.30 13 1 -0.03 0.20 0.35 0.03 0.21 0.04 0.13 0.47 -0.09 14 1 -0.36 0.03 0.23 -0.15 -0.03 0.11 -0.19 -0.15 0.21 15 6 -0.04 0.01 -0.02 -0.02 0.00 -0.01 -0.12 -0.05 0.07 16 1 -0.10 -0.02 -0.01 0.12 0.03 -0.03 -0.26 -0.13 0.10 17 1 -0.03 -0.01 -0.07 -0.07 -0.06 0.12 -0.10 -0.07 -0.03 18 1 -0.02 0.04 0.05 -0.12 0.02 -0.12 -0.09 0.01 0.22 19 8 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.05 -0.04 20 8 -0.06 -0.05 -0.02 -0.02 -0.01 0.00 0.04 0.07 -0.04 21 8 0.00 0.04 -0.25 0.01 -0.01 -0.01 -0.04 -0.05 0.05 22 8 0.07 -0.11 0.27 0.03 0.00 0.02 -0.07 -0.10 -0.01 23 1 0.04 -0.05 -0.04 0.01 0.03 -0.03 -0.04 -0.13 -0.01 7 8 9 A A A Frequencies -- 228.3309 247.2605 265.5021 Red. masses -- 2.0035 1.9769 3.1497 Frc consts -- 0.0615 0.0712 0.1308 IR Inten -- 3.5912 0.6274 1.8153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.04 0.09 -0.05 0.18 0.05 -0.05 2 1 -0.11 -0.16 0.03 0.10 0.29 -0.05 0.24 0.09 -0.20 3 1 0.08 0.01 -0.02 -0.12 0.08 -0.11 0.22 0.05 -0.04 4 1 -0.17 0.09 -0.03 0.17 0.00 0.02 0.28 0.04 0.10 5 6 -0.02 -0.02 0.00 0.02 -0.02 -0.04 -0.01 0.01 -0.03 6 6 -0.03 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.04 0.01 7 1 -0.08 0.02 0.01 -0.03 0.08 0.00 -0.05 0.01 -0.03 8 6 -0.05 0.02 -0.04 -0.02 -0.04 -0.01 -0.03 0.03 0.02 9 1 -0.07 0.06 0.00 0.02 -0.08 -0.03 0.00 0.00 0.01 10 1 -0.01 0.04 -0.07 -0.02 -0.07 0.03 -0.06 0.01 0.04 11 6 -0.09 0.04 0.00 -0.07 -0.01 0.05 -0.05 0.01 0.03 12 1 0.13 -0.21 -0.28 -0.17 0.10 0.15 -0.21 0.16 0.18 13 1 0.01 0.51 0.07 -0.07 -0.16 0.10 -0.09 -0.27 0.04 14 1 -0.46 -0.13 0.26 -0.01 0.07 -0.07 0.14 0.11 -0.12 15 6 0.05 -0.01 0.01 0.09 -0.03 0.04 -0.16 -0.01 -0.06 16 1 -0.06 -0.06 0.03 -0.29 -0.17 0.09 -0.45 -0.03 -0.02 17 1 0.11 0.09 -0.09 0.24 0.19 -0.31 -0.10 -0.04 -0.32 18 1 0.18 -0.07 0.12 0.41 -0.11 0.38 -0.06 0.04 0.15 19 8 -0.02 -0.06 -0.01 -0.01 -0.07 -0.03 0.00 0.03 -0.03 20 8 -0.02 -0.06 0.00 -0.05 0.15 0.00 0.08 -0.22 -0.07 21 8 0.08 -0.03 0.06 0.01 -0.05 0.06 0.01 -0.01 0.15 22 8 0.12 0.12 -0.02 0.00 -0.04 -0.01 0.01 0.09 0.01 23 1 0.06 0.17 0.05 0.00 -0.04 0.03 -0.01 0.10 0.05 10 11 12 A A A Frequencies -- 273.2496 324.1372 332.7524 Red. masses -- 1.4907 2.6198 2.7786 Frc consts -- 0.0656 0.1622 0.1813 IR Inten -- 0.1428 1.8442 2.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 -0.02 -0.13 0.02 -0.10 0.12 -0.04 2 1 0.04 -0.04 -0.04 0.00 -0.03 0.06 -0.12 0.18 0.09 3 1 0.22 0.13 -0.10 -0.17 -0.18 0.10 -0.16 0.16 -0.18 4 1 -0.01 0.21 0.03 0.05 -0.26 -0.08 -0.14 0.17 -0.02 5 6 0.02 -0.01 -0.03 0.05 -0.04 0.01 -0.02 -0.03 -0.03 6 6 -0.01 0.01 -0.02 0.02 0.00 -0.04 0.03 -0.04 -0.06 7 1 -0.04 0.06 -0.01 0.07 0.02 -0.01 -0.13 -0.08 -0.04 8 6 -0.03 -0.01 -0.03 0.01 0.14 -0.10 0.12 0.18 0.00 9 1 -0.01 -0.02 -0.04 0.00 0.26 0.04 0.08 0.39 0.25 10 1 -0.03 -0.02 -0.01 0.07 0.22 -0.23 0.29 0.34 -0.24 11 6 -0.08 0.00 0.01 -0.14 0.03 -0.01 0.09 0.01 0.03 12 1 -0.13 0.03 0.03 -0.39 0.11 0.02 -0.10 0.08 0.05 13 1 -0.06 -0.04 0.06 -0.10 -0.18 0.15 0.06 -0.21 0.03 14 1 -0.09 0.03 -0.02 -0.07 0.06 -0.05 0.27 0.03 0.00 15 6 0.03 -0.03 0.03 -0.08 -0.13 0.14 -0.05 -0.03 -0.04 16 1 0.52 0.02 -0.03 -0.11 -0.27 0.15 -0.04 0.02 -0.05 17 1 -0.13 -0.19 0.50 -0.11 -0.21 0.16 -0.05 -0.05 -0.06 18 1 -0.31 0.07 -0.32 -0.15 0.01 0.26 -0.06 -0.04 -0.07 19 8 0.01 -0.03 -0.01 0.07 0.03 0.00 -0.02 -0.02 0.05 20 8 -0.01 0.04 0.00 0.08 0.06 0.00 -0.14 -0.06 0.06 21 8 0.01 -0.05 0.09 0.00 0.01 -0.05 0.04 -0.09 0.03 22 8 0.00 -0.01 -0.01 0.02 0.02 -0.01 0.07 -0.04 -0.02 23 1 0.00 -0.03 0.07 0.02 0.01 0.05 0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 348.6618 406.6060 446.5073 Red. masses -- 3.9486 3.0069 3.3710 Frc consts -- 0.2828 0.2929 0.3960 IR Inten -- 1.4543 3.5797 2.8076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.08 0.06 -0.13 -0.04 -0.10 0.01 -0.15 2 1 -0.12 0.11 0.22 0.09 -0.25 -0.24 -0.17 0.06 0.11 3 1 -0.23 0.02 0.08 0.15 -0.21 0.22 -0.25 0.00 -0.20 4 1 -0.12 -0.02 -0.06 0.11 -0.23 -0.10 -0.20 0.00 -0.32 5 6 0.06 0.08 0.05 -0.08 0.08 -0.04 0.11 -0.01 -0.13 6 6 0.06 0.01 -0.01 -0.02 0.00 -0.06 0.03 0.06 -0.09 7 1 0.01 0.01 0.01 -0.11 -0.04 -0.10 -0.12 0.00 -0.09 8 6 -0.02 -0.04 -0.14 0.03 0.02 0.01 0.04 -0.09 -0.02 9 1 0.00 -0.07 -0.17 0.04 0.07 0.07 0.16 -0.28 -0.21 10 1 -0.04 -0.07 -0.08 0.08 0.06 -0.05 -0.08 -0.23 0.19 11 6 -0.16 0.02 -0.02 0.03 -0.01 0.02 0.05 -0.03 0.01 12 1 -0.25 0.02 -0.05 0.02 0.01 0.04 0.12 -0.07 -0.02 13 1 -0.07 0.08 0.19 0.01 -0.06 0.00 0.07 0.09 0.02 14 1 -0.35 0.03 -0.01 0.08 0.00 0.00 -0.05 -0.04 0.04 15 6 0.00 0.15 -0.10 0.10 0.08 0.14 0.02 -0.11 0.01 16 1 -0.12 0.30 -0.09 0.23 -0.16 0.14 -0.02 -0.29 0.03 17 1 0.03 0.12 -0.26 0.14 0.36 0.30 0.01 -0.13 0.04 18 1 0.06 0.07 -0.12 0.23 0.01 0.23 0.00 0.02 0.16 19 8 0.07 0.14 0.06 -0.07 0.19 -0.02 0.15 0.12 0.06 20 8 0.08 -0.08 0.05 -0.11 -0.06 -0.06 -0.06 -0.07 0.07 21 8 0.07 -0.06 0.09 0.01 -0.07 0.05 -0.07 0.02 0.07 22 8 -0.03 -0.22 -0.08 0.01 -0.05 -0.03 -0.09 0.10 0.06 23 1 0.09 -0.34 0.03 0.04 -0.09 0.12 -0.06 0.05 0.28 16 17 18 A A A Frequencies -- 462.9723 539.4830 589.6657 Red. masses -- 4.0092 1.0851 4.0170 Frc consts -- 0.5063 0.1861 0.8229 IR Inten -- 3.8293 54.8364 5.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.01 -0.02 -0.02 0.03 -0.02 0.15 2 1 0.02 0.12 0.06 0.00 -0.05 -0.01 0.01 -0.09 0.16 3 1 0.04 0.13 -0.15 0.00 -0.01 -0.05 0.00 -0.08 0.30 4 1 0.02 0.15 0.19 -0.01 -0.01 -0.04 0.01 -0.11 -0.01 5 6 -0.03 -0.11 0.04 0.01 0.00 -0.01 0.07 0.08 0.06 6 6 -0.07 -0.21 0.04 0.02 0.02 0.02 0.03 -0.07 -0.13 7 1 0.17 -0.20 -0.04 -0.01 -0.02 0.00 -0.01 -0.11 -0.09 8 6 -0.05 0.00 0.01 0.00 0.00 -0.01 0.19 -0.06 -0.16 9 1 -0.18 0.16 0.15 0.01 -0.02 -0.04 0.21 -0.08 -0.17 10 1 0.08 0.11 -0.14 -0.03 -0.02 0.02 0.23 -0.10 -0.12 11 6 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.05 -0.01 0.01 12 1 -0.05 0.04 0.03 -0.03 0.00 -0.01 -0.11 0.02 0.01 13 1 -0.06 -0.04 -0.04 0.00 0.00 0.02 0.16 -0.03 0.27 14 1 0.00 0.04 -0.07 -0.03 0.00 0.00 -0.13 0.01 -0.02 15 6 0.12 -0.05 -0.09 0.00 -0.01 0.01 -0.04 0.16 0.04 16 1 0.20 0.07 -0.10 0.01 -0.05 0.01 -0.12 0.32 0.04 17 1 0.18 0.15 -0.09 0.00 -0.01 0.02 -0.06 0.00 -0.06 18 1 0.27 -0.29 -0.22 0.00 0.01 0.03 -0.12 0.20 -0.03 19 8 0.05 0.22 0.02 0.01 0.01 0.02 0.00 -0.11 -0.05 20 8 0.10 0.02 -0.01 -0.03 0.00 0.01 -0.05 0.03 -0.06 21 8 -0.14 -0.17 -0.05 0.01 0.01 0.03 -0.12 -0.13 0.05 22 8 0.00 0.12 0.05 -0.01 -0.01 0.01 -0.06 0.15 0.06 23 1 -0.18 0.28 -0.13 -0.14 0.19 -0.96 -0.21 0.28 -0.03 19 20 21 A A A Frequencies -- 632.9493 650.6202 759.5764 Red. masses -- 3.2192 5.2957 2.7462 Frc consts -- 0.7599 1.3208 0.9335 IR Inten -- 8.2684 12.4149 7.6816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.04 -0.01 -0.29 0.00 0.00 -0.11 2 1 0.07 0.07 -0.12 -0.03 -0.06 -0.38 0.01 0.01 -0.11 3 1 0.11 0.08 -0.08 -0.01 -0.04 -0.20 0.01 0.01 -0.13 4 1 0.10 0.10 0.36 -0.02 -0.05 -0.30 0.01 0.01 -0.10 5 6 -0.16 -0.11 0.04 -0.14 0.06 -0.08 0.05 0.01 -0.01 6 6 0.10 0.06 0.01 -0.01 -0.06 -0.04 0.11 -0.13 0.26 7 1 0.00 0.01 0.09 0.19 0.06 0.11 0.12 -0.11 0.09 8 6 0.17 -0.03 -0.16 0.06 -0.03 -0.06 0.02 -0.10 -0.04 9 1 0.21 -0.11 -0.25 0.03 0.07 0.06 -0.13 0.24 0.33 10 1 0.09 -0.10 -0.06 0.14 0.04 -0.17 0.03 0.18 -0.43 11 6 0.02 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.04 12 1 -0.20 0.02 -0.03 -0.02 0.04 0.05 0.01 0.14 0.18 13 1 0.16 -0.04 0.33 0.05 -0.01 0.10 0.09 0.10 0.19 14 1 -0.19 0.00 0.00 -0.06 0.04 -0.05 -0.33 0.17 -0.26 15 6 0.02 -0.14 -0.04 -0.05 0.16 0.05 0.00 0.05 0.02 16 1 0.16 -0.11 -0.06 0.07 -0.03 0.05 -0.05 0.04 0.03 17 1 0.09 0.12 0.02 -0.03 0.38 0.20 -0.02 -0.03 0.01 18 1 0.19 -0.37 -0.13 0.04 0.13 0.13 -0.07 0.15 0.06 19 8 -0.14 0.05 0.01 -0.12 -0.10 0.13 0.03 0.00 -0.03 20 8 0.01 -0.01 0.01 0.28 0.01 0.21 -0.11 -0.02 -0.04 21 8 0.04 0.13 0.03 -0.04 -0.06 -0.03 0.03 0.07 -0.01 22 8 -0.08 0.03 0.02 -0.02 0.02 0.02 -0.05 0.03 0.01 23 1 0.02 -0.07 0.08 -0.11 0.11 -0.06 0.03 -0.05 0.15 22 23 24 A A A Frequencies -- 797.6753 860.5289 948.9781 Red. masses -- 1.4832 3.4020 2.7364 Frc consts -- 0.5560 1.4843 1.4519 IR Inten -- 4.6004 5.0859 39.7501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.09 -0.03 0.00 0.03 -0.04 -0.03 2 1 0.01 0.01 -0.10 0.08 0.02 -0.49 -0.01 0.04 0.16 3 1 0.02 0.01 -0.09 0.20 0.04 -0.04 -0.06 0.01 -0.22 4 1 0.02 0.01 -0.01 0.16 0.03 0.47 -0.06 0.04 -0.05 5 6 0.00 -0.01 0.00 -0.21 -0.08 0.01 0.04 -0.07 0.04 6 6 0.05 -0.05 0.12 0.01 0.04 -0.05 0.05 -0.08 -0.09 7 1 0.10 -0.09 0.05 -0.08 0.00 -0.05 -0.03 -0.10 -0.05 8 6 0.03 0.10 0.00 -0.01 0.00 0.01 0.03 -0.02 0.08 9 1 -0.15 -0.19 -0.43 0.07 0.00 0.05 0.06 0.00 0.11 10 1 -0.04 -0.20 0.43 -0.02 0.03 -0.03 0.39 -0.06 0.12 11 6 -0.01 0.04 -0.02 -0.02 -0.01 0.00 -0.13 0.05 -0.03 12 1 -0.36 -0.10 -0.33 0.07 0.01 0.05 0.07 -0.10 -0.17 13 1 0.00 -0.20 0.09 -0.04 0.03 -0.06 -0.34 -0.02 -0.49 14 1 0.14 -0.19 0.28 -0.01 0.03 -0.05 0.27 -0.06 0.08 15 6 0.00 0.05 0.02 -0.08 0.09 0.04 -0.02 0.05 0.05 16 1 -0.02 0.06 0.02 0.06 0.18 0.02 0.00 0.25 0.04 17 1 -0.01 0.03 0.01 -0.01 0.40 0.09 0.01 0.10 -0.03 18 1 0.00 0.05 0.02 0.09 -0.17 -0.08 0.03 -0.09 -0.07 19 8 0.01 -0.01 -0.01 0.31 -0.05 -0.02 -0.04 0.01 -0.01 20 8 -0.04 0.00 -0.01 -0.05 0.01 0.01 0.00 0.00 0.00 21 8 -0.03 -0.02 -0.02 0.02 0.00 0.00 0.19 0.01 -0.01 22 8 0.02 0.00 0.00 -0.02 0.00 0.00 -0.17 0.07 0.04 23 1 0.00 0.01 0.09 0.01 -0.01 -0.01 0.00 -0.07 0.00 25 26 27 A A A Frequencies -- 958.5687 966.9425 981.4199 Red. masses -- 1.4109 2.2425 2.9685 Frc consts -- 0.7638 1.2353 1.6846 IR Inten -- 1.3627 1.1306 23.1306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.08 -0.04 0.09 0.09 0.00 0.02 0.03 2 1 0.00 -0.17 -0.42 0.01 -0.13 -0.24 0.00 -0.04 -0.01 3 1 0.09 -0.06 0.32 0.10 -0.05 0.55 0.01 -0.01 0.12 4 1 0.09 -0.17 -0.20 0.10 -0.14 -0.02 0.01 -0.04 -0.04 5 6 0.00 0.04 0.08 -0.07 0.15 -0.09 -0.01 0.04 -0.03 6 6 -0.01 0.00 -0.01 0.07 -0.05 0.03 -0.12 -0.08 0.00 7 1 -0.04 -0.01 0.00 0.08 -0.07 -0.03 -0.10 0.12 -0.02 8 6 0.00 0.00 -0.01 0.06 -0.02 0.07 -0.15 -0.01 -0.12 9 1 0.00 0.00 0.00 0.00 0.01 0.09 -0.54 0.13 -0.13 10 1 0.02 0.00 -0.01 0.18 -0.03 0.08 0.04 0.01 -0.16 11 6 0.00 0.00 0.01 -0.09 0.03 -0.06 0.17 0.02 0.12 12 1 0.00 0.00 0.00 -0.08 -0.03 -0.14 -0.15 -0.04 -0.05 13 1 0.00 -0.01 0.00 -0.15 -0.02 -0.18 0.24 -0.18 0.35 14 1 0.02 0.00 0.01 0.03 -0.02 -0.01 0.16 -0.13 0.33 15 6 0.05 -0.08 0.07 0.02 -0.07 -0.11 0.01 -0.01 -0.04 16 1 -0.12 0.46 0.05 0.06 -0.51 -0.09 0.02 -0.17 -0.03 17 1 0.07 -0.35 -0.30 -0.02 -0.06 0.09 -0.01 -0.01 0.04 18 1 -0.06 -0.21 -0.27 0.01 0.11 0.15 -0.01 0.09 0.08 19 8 0.00 0.01 -0.02 0.02 -0.03 -0.01 0.04 0.00 -0.03 20 8 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 0.00 0.03 21 8 0.01 0.00 0.00 0.02 -0.02 -0.01 0.17 -0.01 -0.02 22 8 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.13 0.03 0.02 23 1 0.00 0.00 -0.03 -0.05 0.03 0.00 0.01 -0.07 -0.04 28 29 30 A A A Frequencies -- 1013.5349 1035.1912 1080.1043 Red. masses -- 2.5351 2.1281 2.1575 Frc consts -- 1.5343 1.3437 1.4830 IR Inten -- 6.3033 5.0142 3.1234 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.02 -0.09 -0.05 -0.01 -0.01 0.01 0.00 2 1 -0.08 -0.14 0.23 0.05 0.09 -0.32 0.00 -0.02 -0.03 3 1 -0.18 -0.07 0.26 0.15 0.06 -0.18 0.01 0.00 0.04 4 1 -0.11 -0.10 -0.53 0.09 0.06 0.40 0.01 -0.02 -0.01 5 6 -0.06 0.03 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 6 6 -0.01 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.06 0.01 7 1 0.16 0.09 0.02 0.11 0.03 0.03 0.11 -0.07 0.00 8 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.13 0.05 9 1 -0.06 0.01 0.00 0.04 0.01 0.01 0.21 -0.10 -0.14 10 1 0.03 -0.01 -0.01 0.11 -0.02 -0.03 -0.67 0.07 0.18 11 6 0.01 0.01 0.00 -0.01 0.01 0.02 0.02 -0.08 -0.02 12 1 -0.03 0.00 -0.03 0.05 -0.03 -0.02 0.10 0.10 0.25 13 1 0.01 -0.02 0.02 -0.06 -0.01 -0.09 0.12 0.18 0.15 14 1 0.01 -0.02 0.03 0.09 -0.01 0.04 -0.28 0.12 -0.26 15 6 -0.08 -0.05 0.01 0.11 0.02 -0.02 0.00 0.00 0.00 16 1 0.15 0.06 -0.03 -0.21 -0.11 0.02 -0.01 -0.02 0.00 17 1 0.03 0.35 0.04 -0.02 -0.46 -0.06 0.00 -0.01 0.01 18 1 0.17 -0.40 -0.15 -0.20 0.44 0.15 -0.01 0.00 -0.01 19 8 0.05 -0.05 0.20 -0.01 0.00 0.18 -0.02 -0.01 0.02 20 8 -0.01 0.02 -0.19 0.01 0.02 -0.15 0.00 0.00 -0.01 21 8 0.01 0.02 0.01 0.02 -0.01 0.00 0.11 -0.14 -0.07 22 8 0.00 0.00 0.00 -0.02 0.01 0.00 -0.09 0.04 0.02 23 1 0.02 -0.02 0.02 0.01 -0.02 0.01 -0.06 0.01 0.04 31 32 33 A A A Frequencies -- 1093.0724 1162.3503 1192.0963 Red. masses -- 1.9427 2.1230 2.1404 Frc consts -- 1.3676 1.6899 1.7922 IR Inten -- 12.7633 14.4715 7.8266 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.09 -0.01 0.01 -0.09 -0.01 -0.01 2 1 0.00 0.02 0.09 0.04 0.05 -0.31 0.04 0.07 -0.31 3 1 -0.03 0.00 -0.08 0.20 0.04 0.02 0.21 0.05 -0.03 4 1 -0.03 0.03 0.01 0.12 -0.05 0.27 0.10 -0.04 0.21 5 6 -0.03 -0.01 0.00 0.15 0.03 0.00 0.20 0.05 0.04 6 6 -0.08 0.03 -0.07 0.14 -0.04 -0.13 -0.13 0.05 0.09 7 1 -0.07 0.00 -0.08 0.18 -0.51 -0.15 -0.22 0.52 0.12 8 6 0.05 -0.05 0.18 -0.10 -0.01 0.04 0.06 -0.01 0.00 9 1 -0.19 0.04 0.19 -0.34 0.06 0.02 0.19 -0.03 0.04 10 1 0.07 0.04 0.05 -0.21 0.06 -0.06 0.21 -0.05 0.04 11 6 0.04 0.02 -0.17 0.03 0.01 0.01 -0.01 0.00 -0.03 12 1 -0.51 0.11 -0.23 -0.09 0.01 -0.02 -0.02 0.01 -0.03 13 1 0.28 -0.11 0.44 0.05 -0.05 0.09 0.02 -0.02 0.04 14 1 -0.39 -0.04 -0.05 -0.04 -0.03 0.06 -0.02 0.00 -0.02 15 6 0.02 0.01 0.02 -0.07 -0.01 0.00 -0.09 -0.03 -0.02 16 1 -0.05 0.07 0.02 0.16 -0.02 -0.03 0.23 -0.05 -0.05 17 1 0.00 -0.11 -0.05 0.00 0.25 0.04 0.00 0.33 0.08 18 1 -0.04 0.04 -0.01 0.12 -0.20 -0.03 0.17 -0.25 0.02 19 8 0.01 0.00 0.01 -0.06 -0.02 0.04 -0.02 0.00 0.01 20 8 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.02 21 8 0.03 0.01 0.01 -0.03 0.05 0.05 0.02 -0.06 -0.04 22 8 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 23 1 0.02 -0.03 -0.02 0.03 -0.01 0.00 -0.04 0.01 -0.02 34 35 36 A A A Frequencies -- 1209.3963 1243.8105 1251.3467 Red. masses -- 2.3622 2.3242 2.2579 Frc consts -- 2.0357 2.1185 2.0831 IR Inten -- 61.9707 6.2126 17.2441 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.01 0.03 -0.04 -0.08 0.01 -0.10 0.02 2 1 0.04 0.17 0.20 0.03 0.08 0.00 0.06 0.23 0.15 3 1 -0.03 0.01 -0.25 -0.08 0.01 -0.30 0.02 0.02 -0.28 4 1 -0.09 0.17 0.19 -0.12 0.08 -0.15 -0.10 0.18 0.24 5 6 -0.05 0.14 -0.06 -0.03 0.14 0.25 -0.03 0.21 -0.09 6 6 0.14 0.14 0.03 -0.08 0.07 0.01 -0.05 -0.12 0.00 7 1 0.03 0.25 0.07 0.18 -0.69 -0.13 0.01 0.02 -0.09 8 6 -0.03 -0.11 -0.01 0.01 -0.01 -0.03 0.02 0.09 0.00 9 1 -0.12 0.11 0.23 0.13 -0.01 0.02 -0.22 -0.01 -0.24 10 1 -0.21 0.10 -0.28 0.08 -0.01 -0.04 0.26 -0.11 0.26 11 6 0.01 0.09 0.03 0.00 0.01 0.00 -0.01 -0.09 0.00 12 1 -0.14 -0.07 -0.24 0.02 -0.02 -0.02 0.14 0.05 0.23 13 1 -0.07 -0.15 -0.06 0.00 -0.01 0.01 0.02 0.17 -0.01 14 1 0.19 -0.09 0.25 0.04 0.00 0.01 -0.14 0.09 -0.24 15 6 0.00 -0.06 0.05 -0.01 -0.04 -0.08 0.00 -0.06 0.06 16 1 0.00 0.15 0.03 0.09 -0.34 -0.07 0.04 0.16 0.03 17 1 0.05 -0.09 -0.16 -0.05 -0.04 0.09 0.07 -0.07 -0.22 18 1 0.01 -0.22 -0.18 0.11 -0.08 0.07 -0.01 -0.22 -0.20 19 8 0.00 -0.01 0.00 0.04 -0.02 -0.04 0.02 -0.02 0.01 20 8 -0.01 -0.01 0.01 -0.02 0.02 0.00 0.01 0.00 0.01 21 8 -0.02 -0.11 -0.05 0.02 -0.02 0.01 0.01 0.05 0.02 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.14 0.10 0.06 0.01 -0.02 0.06 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1318.5017 1343.5617 1375.1001 Red. masses -- 1.6472 1.5883 1.6471 Frc consts -- 1.6872 1.6893 1.8350 IR Inten -- 13.7356 7.9634 3.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.02 -0.01 0.00 0.00 0.01 2 1 0.01 -0.02 -0.06 -0.04 -0.05 0.06 0.00 0.00 -0.01 3 1 -0.05 0.01 -0.10 0.00 -0.02 0.13 0.01 0.01 0.00 4 1 -0.03 -0.01 -0.11 0.06 -0.02 0.05 0.01 -0.01 0.00 5 6 -0.03 0.01 0.16 0.01 -0.06 -0.04 0.01 -0.01 -0.02 6 6 0.12 -0.03 -0.08 0.00 0.18 0.05 -0.10 0.00 0.00 7 1 -0.25 0.60 0.19 0.14 -0.30 -0.04 -0.02 -0.09 -0.08 8 6 0.01 0.01 0.03 0.01 -0.01 -0.01 0.20 -0.03 0.02 9 1 -0.54 0.10 -0.11 -0.60 0.13 -0.12 -0.53 0.04 -0.22 10 1 0.06 -0.02 0.08 0.57 -0.11 0.10 -0.64 0.17 -0.23 11 6 -0.01 -0.04 0.01 -0.02 -0.06 0.00 -0.06 0.02 0.04 12 1 0.04 0.00 0.09 0.11 0.02 0.15 0.12 -0.12 -0.09 13 1 -0.02 0.07 -0.04 0.01 0.11 0.01 -0.13 0.00 -0.12 14 1 -0.07 0.05 -0.12 -0.01 0.03 -0.12 0.15 0.07 -0.06 15 6 0.01 0.01 -0.05 0.00 0.00 0.01 0.00 0.01 0.01 16 1 0.00 -0.17 -0.03 -0.01 0.08 0.01 0.01 -0.01 0.01 17 1 -0.06 -0.08 0.13 0.01 0.05 0.00 0.01 0.02 -0.03 18 1 0.08 0.03 0.10 -0.03 0.03 0.02 -0.01 -0.01 -0.03 19 8 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 8 -0.03 0.00 0.00 0.00 -0.06 -0.02 0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.08 0.07 0.02 -0.01 0.00 0.01 0.07 -0.05 -0.03 40 41 42 A A A Frequencies -- 1414.2671 1417.7522 1434.7106 Red. masses -- 1.2875 1.2354 1.2307 Frc consts -- 1.5173 1.4630 1.4926 IR Inten -- 19.1785 2.4716 16.5330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.01 0.00 0.07 -0.01 0.01 -0.11 2 1 -0.04 0.05 0.14 0.11 0.00 -0.27 -0.20 -0.04 0.46 3 1 0.01 -0.07 0.14 -0.04 0.09 -0.23 0.05 -0.14 0.36 4 1 0.03 0.08 0.14 -0.14 -0.05 -0.24 0.26 0.07 0.41 5 6 -0.01 0.03 0.03 0.00 -0.01 -0.02 0.00 0.00 0.02 6 6 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 7 1 -0.02 0.02 0.00 0.00 0.02 0.00 -0.03 0.03 0.01 8 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.02 -0.03 0.01 0.01 0.02 0.00 0.01 10 1 -0.06 0.03 -0.03 0.01 0.00 0.01 -0.04 0.00 0.00 11 6 -0.04 0.01 -0.05 -0.08 0.01 -0.08 -0.03 0.00 -0.03 12 1 0.22 0.07 0.14 0.39 0.09 0.22 0.11 0.07 0.11 13 1 0.08 -0.02 0.24 0.17 -0.01 0.46 0.07 0.06 0.16 14 1 0.19 -0.14 0.16 0.37 -0.21 0.21 0.19 -0.10 0.11 15 6 0.03 -0.12 -0.04 -0.01 0.04 0.02 -0.01 0.06 0.01 16 1 -0.17 0.43 -0.05 0.03 -0.16 0.02 0.08 -0.25 0.02 17 1 0.10 0.43 0.25 -0.02 -0.13 -0.10 -0.07 -0.25 -0.10 18 1 -0.23 0.32 0.21 0.04 -0.10 -0.11 0.14 -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 0.01 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 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.02 43 44 45 A A A Frequencies -- 1479.1892 1491.9882 1494.8864 Red. masses -- 1.0578 1.0615 1.0471 Frc consts -- 1.3636 1.3922 1.3787 IR Inten -- 5.1275 3.0289 2.5690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 -0.03 -0.01 -0.04 -0.01 0.01 2 1 0.07 0.29 0.03 0.15 0.33 -0.13 -0.01 0.27 0.22 3 1 0.20 -0.02 0.15 -0.02 -0.14 0.31 0.51 0.12 -0.07 4 1 -0.12 0.04 -0.10 -0.32 0.30 -0.04 0.10 -0.29 -0.23 5 6 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 7 1 0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.01 0.00 -0.05 -0.02 0.00 0.04 -0.01 0.00 0.03 9 1 -0.03 0.29 0.32 0.04 -0.26 -0.28 0.02 -0.19 -0.21 10 1 -0.14 -0.24 0.32 0.13 0.22 -0.29 0.10 0.17 -0.23 11 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 12 1 0.06 -0.09 -0.11 0.01 -0.03 -0.04 -0.14 0.10 0.10 13 1 0.03 -0.03 0.08 0.01 0.01 0.04 -0.01 0.15 -0.08 14 1 0.05 0.08 -0.10 0.04 0.03 -0.04 0.04 -0.07 0.08 15 6 0.01 0.02 -0.02 -0.02 0.01 -0.02 0.02 0.01 0.00 16 1 -0.31 0.13 0.01 0.14 0.18 -0.04 -0.30 -0.11 0.04 17 1 -0.14 -0.15 0.40 -0.10 -0.23 0.07 -0.01 0.06 0.17 18 1 0.23 -0.19 0.00 0.23 -0.05 0.25 -0.04 -0.08 -0.21 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 0.05 -0.03 -0.03 0.03 -0.02 -0.02 -0.04 0.03 0.01 46 47 48 A A A Frequencies -- 1504.7851 1507.0116 1514.3156 Red. masses -- 1.0514 1.0488 1.0590 Frc consts -- 1.4028 1.4034 1.4307 IR Inten -- 1.5393 12.0490 5.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.00 2 1 -0.08 -0.29 -0.01 0.05 0.24 0.04 0.09 0.17 -0.12 3 1 -0.13 0.07 -0.23 0.20 -0.01 0.12 -0.04 -0.07 0.16 4 1 0.16 -0.13 0.06 -0.09 0.01 -0.12 -0.19 0.17 -0.03 5 6 0.00 0.02 -0.02 -0.01 -0.02 0.02 0.01 -0.02 0.01 6 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 7 1 0.02 -0.02 -0.03 -0.01 0.01 0.03 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.03 9 1 0.03 -0.02 0.01 0.03 0.08 0.13 -0.06 0.13 0.12 10 1 -0.04 0.02 -0.04 -0.03 -0.07 0.09 -0.13 -0.10 0.10 11 6 -0.01 -0.03 0.00 -0.02 -0.02 0.02 0.03 -0.02 -0.03 12 1 -0.33 0.08 0.02 -0.20 -0.13 -0.22 -0.30 0.36 0.39 13 1 0.07 0.47 0.00 0.11 0.36 0.17 -0.08 0.25 -0.31 14 1 0.34 -0.01 -0.03 0.38 0.16 -0.25 -0.06 -0.29 0.36 15 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.01 16 1 0.04 0.28 -0.04 0.26 -0.11 -0.01 0.06 -0.05 0.00 17 1 -0.11 -0.20 0.20 0.13 0.15 -0.34 0.03 0.04 -0.09 18 1 0.25 -0.07 0.26 -0.21 0.19 0.01 -0.05 0.04 -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 -0.04 0.03 0.03 0.01 -0.01 -0.01 0.05 -0.04 -0.02 49 50 51 A A A Frequencies -- 1521.8282 1572.5791 1770.9580 Red. masses -- 1.0504 1.1303 1.0420 Frc consts -- 1.4333 1.6469 1.9254 IR Inten -- 7.7145 55.5167 13.6000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.13 0.20 0.02 0.04 -0.03 0.00 -0.01 0.01 3 1 0.35 0.11 -0.10 -0.01 -0.03 0.07 0.00 0.00 -0.01 4 1 0.12 -0.25 -0.16 -0.05 0.05 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.00 0.01 -0.02 -0.01 0.00 0.02 -0.03 6 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.03 7 1 0.01 -0.02 -0.01 -0.02 -0.09 0.03 -0.16 -0.29 0.94 8 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 9 1 -0.03 0.08 0.06 -0.01 0.02 0.02 -0.01 0.01 0.01 10 1 -0.06 -0.06 0.09 -0.03 -0.01 0.02 -0.02 0.00 0.01 11 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.21 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.18 -0.07 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.45 0.24 -0.08 -0.01 -0.01 0.00 -0.01 0.02 0.00 17 1 -0.02 -0.20 -0.21 0.00 0.01 0.00 0.00 -0.01 0.01 18 1 0.13 0.11 0.40 0.00 0.00 -0.01 0.01 -0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 23 1 -0.03 0.02 0.01 -0.77 0.56 0.25 0.04 -0.03 -0.02 52 53 54 A A A Frequencies -- 3059.0939 3066.8209 3069.9226 Red. masses -- 1.0357 1.0359 1.0364 Frc consts -- 5.7103 5.7406 5.7551 IR Inten -- 16.8814 5.3290 18.9323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.04 2 1 0.07 -0.02 0.02 -0.31 0.09 -0.09 0.37 -0.11 0.11 3 1 -0.01 0.05 0.02 0.05 -0.28 -0.09 -0.07 0.36 0.12 4 1 -0.05 -0.04 0.03 0.28 0.27 -0.18 -0.35 -0.33 0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 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 -0.03 0.03 -0.01 -0.02 0.01 -0.01 -0.03 0.02 10 1 0.00 0.02 0.01 0.00 0.02 0.02 0.00 0.03 0.02 11 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 0.51 -0.36 0.00 0.02 -0.01 -0.01 -0.05 0.03 13 1 -0.48 0.07 0.23 -0.02 0.00 0.01 0.07 -0.01 -0.03 14 1 -0.01 -0.43 -0.30 0.00 -0.02 -0.01 0.00 0.06 0.04 15 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.03 0.01 16 1 0.00 0.00 -0.02 -0.05 -0.02 -0.38 -0.04 -0.01 -0.32 17 1 0.03 -0.01 0.01 0.43 -0.11 0.11 0.34 -0.09 0.09 18 1 -0.02 -0.02 0.01 -0.32 -0.31 0.22 -0.25 -0.25 0.17 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 -- 3079.7998 3118.8350 3133.5974 Red. masses -- 1.0619 1.1011 1.1025 Frc consts -- 5.9344 6.3106 6.3786 IR Inten -- 9.9395 1.6899 38.1101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.01 0.00 0.00 -0.03 0.01 -0.01 0.08 -0.02 0.03 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.05 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 -0.02 -0.01 0.07 -0.01 -0.07 -0.01 -0.01 -0.04 0.00 9 1 0.22 0.61 -0.47 0.12 0.33 -0.26 0.09 0.25 -0.20 10 1 -0.02 -0.48 -0.31 0.02 0.57 0.39 0.01 0.22 0.15 11 6 0.01 0.00 -0.01 0.02 0.05 -0.01 -0.06 -0.03 0.05 12 1 -0.01 -0.04 0.02 -0.09 -0.33 0.24 0.11 0.45 -0.32 13 1 -0.11 0.02 0.05 -0.14 0.03 0.06 0.61 -0.10 -0.28 14 1 0.00 -0.01 -0.01 0.00 -0.29 -0.21 -0.01 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 0.03 -0.01 0.01 0.01 0.00 0.00 0.05 -0.01 0.01 18 1 -0.03 -0.03 0.02 0.02 0.02 -0.02 0.04 0.05 -0.03 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 -- 3141.9556 3145.1887 3147.8273 Red. masses -- 1.1022 1.1028 1.1013 Frc consts -- 6.4109 6.4275 6.4293 IR Inten -- 1.7534 15.1344 13.0620 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.06 -0.03 0.00 2 1 -0.33 0.10 -0.10 0.26 -0.08 0.08 0.43 -0.13 0.13 3 1 0.03 -0.12 -0.04 -0.02 0.07 0.02 -0.06 0.22 0.08 4 1 -0.23 -0.23 0.15 0.18 0.17 -0.12 0.34 0.33 -0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 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 -0.03 -0.01 0.00 0.02 0.00 9 1 0.00 0.01 -0.01 0.04 0.12 -0.10 -0.03 -0.08 0.06 10 1 0.00 0.01 0.00 0.01 0.25 0.17 -0.01 -0.13 -0.09 11 6 0.00 -0.01 -0.01 0.03 -0.06 -0.04 0.00 0.03 0.01 12 1 0.01 0.05 -0.04 0.05 0.15 -0.12 -0.04 -0.15 0.11 13 1 -0.07 0.01 0.03 -0.39 0.05 0.17 0.07 0.00 -0.03 14 1 0.00 0.12 0.09 0.03 0.56 0.41 -0.01 -0.22 -0.16 15 6 -0.07 -0.02 0.02 0.00 0.00 0.01 -0.05 -0.01 0.02 16 1 -0.03 -0.01 -0.11 -0.01 0.00 -0.04 -0.02 -0.01 -0.11 17 1 0.52 -0.15 0.14 0.02 -0.01 0.01 0.32 -0.09 0.09 18 1 0.37 0.39 -0.27 0.04 0.04 -0.03 0.25 0.26 -0.17 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 -- 3159.8975 3162.3948 3544.9841 Red. masses -- 1.1027 1.1029 1.0693 Frc consts -- 6.4870 6.4987 7.9176 IR Inten -- 6.2477 6.8115 68.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 -0.08 0.00 0.00 0.00 0.00 2 1 -0.04 0.01 -0.01 -0.49 0.13 -0.15 0.00 0.00 0.00 3 1 -0.02 0.13 0.05 -0.14 0.75 0.26 0.00 0.00 0.00 4 1 0.03 0.03 -0.02 0.12 0.09 -0.07 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 0.01 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 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.01 0.05 -0.03 0.00 0.00 0.00 13 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 15 6 -0.03 0.02 -0.08 0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.10 0.05 0.83 -0.01 -0.01 -0.11 0.00 0.00 0.00 17 1 0.43 -0.12 0.10 -0.09 0.03 -0.02 0.00 0.00 0.00 18 1 -0.16 -0.15 0.09 0.01 0.01 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 0.04 0.05 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 -0.77 -0.08 ------------------- - 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 -- 1166.021061468.244101811.73859 X 0.99940 -0.02519 -0.02388 Y 0.02453 0.99932 -0.02761 Z 0.02455 0.02700 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07428 0.05899 0.04781 Rotational constants (GHZ): 1.54778 1.22918 0.99614 1 imaginary frequencies ignored. Zero-point vibrational energy 496821.5 (Joules/Mol) 118.74319 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.53 169.60 208.02 259.27 316.15 (Kelvin) 328.52 355.75 382.00 393.14 466.36 478.76 501.65 585.01 642.42 666.11 776.19 848.40 910.67 936.10 1092.86 1147.68 1238.11 1365.37 1379.16 1391.21 1412.04 1458.25 1489.41 1554.03 1572.69 1672.36 1715.16 1740.05 1789.56 1800.41 1897.03 1933.08 1978.46 2034.81 2039.83 2064.23 2128.22 2146.64 2150.81 2165.05 2168.25 2178.76 2189.57 2262.59 2548.01 4401.35 4412.47 4416.93 4431.14 4487.30 4508.54 4520.57 4525.22 4529.02 4546.38 4549.98 5100.44 Zero-point correction= 0.189229 (Hartree/Particle) Thermal correction to Energy= 0.200478 Thermal correction to Enthalpy= 0.201423 Thermal correction to Gibbs Free Energy= 0.152983 Sum of electronic and zero-point Energies= -536.943654 Sum of electronic and thermal Energies= -536.932405 Sum of electronic and thermal Enthalpies= -536.931461 Sum of electronic and thermal Free Energies= -536.979900 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.802 42.698 101.949 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.518 Vibrational 124.025 36.736 30.145 Vibration 1 0.605 1.946 3.366 Vibration 2 0.608 1.934 3.135 Vibration 3 0.616 1.909 2.742 Vibration 4 0.629 1.867 2.326 Vibration 5 0.647 1.811 1.961 Vibration 6 0.651 1.798 1.892 Vibration 7 0.661 1.767 1.750 Vibration 8 0.671 1.736 1.625 Vibration 9 0.676 1.723 1.576 Vibration 10 0.709 1.627 1.289 Vibration 11 0.715 1.610 1.247 Vibration 12 0.726 1.578 1.172 Vibration 13 0.771 1.456 0.939 Vibration 14 0.806 1.369 0.806 Vibration 15 0.821 1.332 0.758 Vibration 16 0.895 1.163 0.566 Vibration 17 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.429331D-70 -70.367207 -162.026483 Total V=0 0.469951D+17 16.672053 38.388821 Vib (Bot) 0.475911D-84 -84.322474 -194.159672 Vib (Bot) 1 0.195974D+01 0.292199 0.672814 Vib (Bot) 2 0.173446D+01 0.239163 0.550694 Vib (Bot) 3 0.140459D+01 0.147551 0.339748 Vib (Bot) 4 0.111449D+01 0.047078 0.108401 Vib (Bot) 5 0.900292D+00 -0.045617 -0.105037 Vib (Bot) 6 0.863229D+00 -0.063874 -0.147076 Vib (Bot) 7 0.790356D+00 -0.102177 -0.235271 Vib (Bot) 8 0.729567D+00 -0.136935 -0.315304 Vib (Bot) 9 0.706094D+00 -0.151138 -0.348007 Vib (Bot) 10 0.578507D+00 -0.237692 -0.547305 Vib (Bot) 11 0.560564D+00 -0.251374 -0.578811 Vib (Bot) 12 0.529624D+00 -0.276032 -0.635588 Vib (Bot) 13 0.436222D+00 -0.360293 -0.829604 Vib (Bot) 14 0.385150D+00 -0.414370 -0.954122 Vib (Bot) 15 0.366478D+00 -0.435952 -1.003816 Vib (Bot) 16 0.293823D+00 -0.531914 -1.224778 Vib (Bot) 17 0.255915D+00 -0.591904 -1.362908 Vib (V=0) 0.520938D+03 2.716786 6.255631 Vib (V=0) 1 0.252252D+01 0.401835 0.925259 Vib (V=0) 2 0.230509D+01 0.362687 0.835118 Vib (V=0) 3 0.199093D+01 0.299057 0.688604 Vib (V=0) 4 0.172151D+01 0.235911 0.543204 Vib (V=0) 5 0.152982D+01 0.184640 0.425149 Vib (V=0) 6 0.149758D+01 0.175390 0.403850 Vib (V=0) 7 0.143523D+01 0.156923 0.361328 Vib (V=0) 8 0.138446D+01 0.141280 0.325310 Vib (V=0) 9 0.136520D+01 0.135196 0.311300 Vib (V=0) 10 0.126464D+01 0.101966 0.234785 Vib (V=0) 11 0.125115D+01 0.097311 0.224066 Vib (V=0) 12 0.122836D+01 0.089324 0.205676 Vib (V=0) 13 0.116354D+01 0.065782 0.151470 Vib (V=0) 14 0.113114D+01 0.053517 0.123228 Vib (V=0) 15 0.111992D+01 0.049189 0.113261 Vib (V=0) 16 0.107994D+01 0.033400 0.076907 Vib (V=0) 17 0.106169D+01 0.025997 0.059860 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.630444D+06 5.799647 13.354180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002196 -0.000000924 0.000000084 2 1 0.000002830 0.000000100 -0.000000585 3 1 0.000001542 -0.000001299 0.000000988 4 1 0.000002997 -0.000001587 0.000001152 5 6 -0.000002415 -0.000000982 0.000000347 6 6 -0.000003612 0.000002195 -0.000001705 7 1 0.000000509 0.000000062 0.000002169 8 6 -0.000001108 0.000001224 -0.000001407 9 1 -0.000002950 0.000001454 -0.000001505 10 1 -0.000000964 0.000001458 -0.000001143 11 6 -0.000000505 0.000002641 -0.000002094 12 1 0.000001655 0.000002103 -0.000001743 13 1 -0.000000530 0.000002861 -0.000003079 14 1 -0.000000404 0.000001955 -0.000002337 15 6 0.000001695 0.000000370 0.000001052 16 1 0.000000658 -0.000000292 0.000000382 17 1 0.000001039 -0.000001032 -0.000000861 18 1 0.000002515 -0.000001036 0.000000863 19 8 -0.000000021 -0.000002309 0.000007565 20 8 -0.000000460 -0.000001831 -0.000001994 21 8 0.000007538 -0.000004913 -0.000001887 22 8 -0.000010996 0.000002517 0.000001649 23 1 -0.000001211 -0.000002737 0.000004090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010996 RMS 0.000002588 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009426 RMS 0.000001192 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 --- -0.07922 0.00150 0.00226 0.00317 0.00398 Eigenvalues --- 0.00553 0.00888 0.02299 0.03154 0.03392 Eigenvalues --- 0.03445 0.03823 0.04160 0.04386 0.04481 Eigenvalues --- 0.04522 0.04615 0.04643 0.04705 0.06347 Eigenvalues --- 0.06848 0.07103 0.07300 0.08118 0.10083 Eigenvalues --- 0.11257 0.12159 0.12321 0.12664 0.12761 Eigenvalues --- 0.14335 0.14503 0.15053 0.15088 0.15600 Eigenvalues --- 0.16098 0.18081 0.19771 0.21117 0.22405 Eigenvalues --- 0.23774 0.23893 0.26260 0.27751 0.28556 Eigenvalues --- 0.29359 0.31781 0.33097 0.33874 0.34156 Eigenvalues --- 0.34248 0.34267 0.34428 0.34514 0.34638 Eigenvalues --- 0.34784 0.34925 0.35116 0.35168 0.35273 Eigenvalues --- 0.38271 0.45040 0.63212 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.76362 0.55055 0.14675 0.10894 -0.10560 A19 A39 D12 R5 D35 1 0.09309 0.07069 -0.06452 -0.06188 -0.05841 Angle between quadratic step and forces= 71.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R2 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R4 2.86783 0.00000 0.00000 0.00000 0.00000 2.86782 R5 2.96334 0.00000 0.00000 0.00000 0.00000 2.96335 R6 2.87276 0.00000 0.00000 0.00000 0.00000 2.87276 R7 2.72100 0.00000 0.00000 -0.00001 -0.00001 2.72099 R8 2.47065 0.00000 0.00000 0.00000 0.00000 2.47065 R9 2.84842 0.00000 0.00000 0.00000 0.00000 2.84842 R10 2.57827 0.00000 0.00000 -0.00001 -0.00001 2.57826 R11 2.45209 0.00000 0.00000 -0.00003 -0.00003 2.45206 R12 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R13 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R14 2.89142 0.00000 0.00000 0.00000 0.00000 2.89142 R15 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R16 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R17 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 R18 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R19 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R20 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R21 2.64361 0.00000 0.00000 0.00002 0.00002 2.64363 R22 2.68558 0.00001 0.00000 0.00003 0.00003 2.68562 R23 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 A1 1.89203 0.00000 0.00000 -0.00001 -0.00001 1.89203 A2 1.88969 0.00000 0.00000 0.00000 0.00000 1.88969 A3 1.91444 0.00000 0.00000 0.00000 0.00000 1.91444 A4 1.90232 0.00000 0.00000 0.00000 0.00000 1.90232 A5 1.95521 0.00000 0.00000 0.00000 0.00000 1.95521 A6 1.90895 0.00000 0.00000 0.00000 0.00000 1.90895 A7 2.00014 0.00000 0.00000 -0.00001 -0.00001 2.00013 A8 1.95534 0.00000 0.00000 0.00000 0.00000 1.95534 A9 1.86690 0.00000 0.00000 0.00001 0.00001 1.86690 A10 1.94871 0.00000 0.00000 0.00001 0.00001 1.94872 A11 1.75886 0.00000 0.00000 0.00000 0.00000 1.75886 A12 1.92094 0.00000 0.00000 0.00000 0.00000 1.92095 A13 1.52753 0.00000 0.00000 0.00000 0.00000 1.52752 A14 2.10181 0.00000 0.00000 -0.00001 -0.00001 2.10180 A15 2.02556 0.00000 0.00000 0.00000 0.00000 2.02555 A16 1.99874 0.00000 0.00000 0.00002 0.00002 1.99876 A17 1.90818 0.00000 0.00000 0.00000 0.00000 1.90817 A18 1.87653 0.00000 0.00000 0.00000 0.00000 1.87654 A19 2.33606 0.00000 0.00000 0.00000 0.00000 2.33606 A20 1.87249 0.00000 0.00000 0.00000 0.00000 1.87249 A21 1.88817 0.00000 0.00000 0.00000 0.00000 1.88818 A22 1.99812 0.00000 0.00000 0.00000 0.00000 1.99812 A23 1.86468 0.00000 0.00000 0.00000 0.00000 1.86468 A24 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A25 1.92326 0.00000 0.00000 0.00000 0.00000 1.92326 A26 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A27 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A28 1.93637 0.00000 0.00000 0.00000 0.00000 1.93637 A29 1.87881 0.00000 0.00000 0.00000 0.00000 1.87880 A30 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A31 1.88933 0.00000 0.00000 0.00000 0.00000 1.88933 A32 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A33 1.93888 0.00000 0.00000 0.00001 0.00001 1.93889 A34 1.89450 0.00000 0.00000 0.00000 0.00000 1.89449 A35 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A36 1.89212 0.00000 0.00000 0.00000 0.00000 1.89211 A37 1.89063 0.00000 0.00000 0.00000 0.00000 1.89062 A38 1.83712 0.00000 0.00000 -0.00001 -0.00001 1.83711 A39 1.61470 0.00000 0.00000 0.00000 0.00000 1.61470 A40 2.00872 0.00000 0.00000 -0.00001 -0.00001 2.00871 A41 1.82999 0.00000 0.00000 -0.00001 -0.00001 1.82998 D1 -1.23500 0.00000 0.00000 0.00002 0.00002 -1.23498 D2 1.00845 0.00000 0.00000 0.00002 0.00002 1.00847 D3 3.11485 0.00000 0.00000 0.00002 0.00002 3.11487 D4 0.86692 0.00000 0.00000 0.00001 0.00001 0.86694 D5 3.11038 0.00000 0.00000 0.00001 0.00001 3.11039 D6 -1.06641 0.00000 0.00000 0.00001 0.00001 -1.06639 D7 2.97808 0.00000 0.00000 0.00002 0.00002 2.97810 D8 -1.06165 0.00000 0.00000 0.00002 0.00002 -1.06164 D9 1.04475 0.00000 0.00000 0.00002 0.00002 1.04477 D10 -2.58377 0.00000 0.00000 -0.00001 -0.00001 -2.58378 D11 1.65478 0.00000 0.00000 -0.00003 -0.00003 1.65476 D12 -0.65792 0.00000 0.00000 -0.00002 -0.00002 -0.65794 D13 1.45264 0.00000 0.00000 -0.00001 -0.00001 1.45263 D14 -0.59200 0.00000 0.00000 -0.00002 -0.00002 -0.59202 D15 -2.90470 0.00000 0.00000 -0.00001 -0.00001 -2.90472 D16 -0.58634 0.00000 0.00000 -0.00001 -0.00001 -0.58635 D17 -2.63097 0.00000 0.00000 -0.00002 -0.00002 -2.63099 D18 1.33951 0.00000 0.00000 -0.00002 -0.00002 1.33949 D19 3.09126 0.00000 0.00000 0.00007 0.00007 3.09133 D20 -1.06556 0.00000 0.00000 0.00008 0.00008 -1.06548 D21 1.01140 0.00000 0.00000 0.00008 0.00008 1.01148 D22 -0.92165 0.00000 0.00000 0.00007 0.00007 -0.92158 D23 1.20472 0.00000 0.00000 0.00007 0.00007 1.20480 D24 -3.00150 0.00000 0.00000 0.00007 0.00007 -3.00143 D25 1.01648 0.00000 0.00000 0.00007 0.00007 1.01655 D26 -3.14033 0.00000 0.00000 0.00008 0.00008 -3.14026 D27 -1.06337 0.00000 0.00000 0.00007 0.00007 -1.06330 D28 2.90586 0.00000 0.00000 0.00000 0.00000 2.90586 D29 0.81021 0.00000 0.00000 0.00001 0.00001 0.81022 D30 -1.24916 0.00000 0.00000 0.00000 0.00000 -1.24916 D31 0.28669 0.00000 0.00000 0.00000 0.00000 0.28669 D32 2.42480 0.00000 0.00000 0.00000 0.00000 2.42480 D33 -1.75170 0.00000 0.00000 0.00001 0.00001 -1.75169 D34 2.97460 0.00000 0.00000 -0.00005 -0.00005 2.97455 D35 0.96867 0.00000 0.00000 -0.00006 -0.00006 0.96861 D36 -1.18311 0.00000 0.00000 -0.00005 -0.00005 -1.18316 D37 1.18942 0.00000 0.00000 -0.00005 -0.00005 1.18937 D38 -0.81651 0.00000 0.00000 -0.00006 -0.00006 -0.81657 D39 -2.96829 0.00000 0.00000 -0.00006 -0.00006 -2.96834 D40 -0.93466 0.00000 0.00000 -0.00006 -0.00006 -0.93473 D41 -2.94060 0.00000 0.00000 -0.00006 -0.00006 -2.94067 D42 1.19081 0.00000 0.00000 -0.00006 -0.00006 1.19075 D43 -0.90975 0.00000 0.00000 -0.00007 -0.00007 -0.90983 D44 0.78183 0.00000 0.00000 -0.00008 -0.00008 0.78174 D45 2.96145 0.00000 0.00000 -0.00006 -0.00006 2.96139 D46 0.17698 0.00000 0.00000 0.00000 0.00000 0.17698 D47 1.11788 0.00000 0.00000 -0.00001 -0.00001 1.11787 D48 -3.07967 0.00000 0.00000 -0.00001 -0.00001 -3.07969 D49 -0.98868 0.00000 0.00000 -0.00001 -0.00001 -0.98870 D50 -3.06153 0.00000 0.00000 -0.00001 -0.00001 -3.06154 D51 -0.97590 0.00000 0.00000 -0.00002 -0.00002 -0.97591 D52 1.11509 0.00000 0.00000 -0.00001 -0.00001 1.11508 D53 -1.01490 0.00000 0.00000 -0.00001 -0.00001 -1.01492 D54 1.07073 0.00000 0.00000 -0.00002 -0.00002 1.07071 D55 -3.12147 0.00000 0.00000 -0.00001 -0.00001 -3.12148 D56 -0.59339 0.00000 0.00000 -0.00001 -0.00001 -0.59340 D57 0.21866 0.00000 0.00000 0.00026 0.00026 0.21893 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-8.543374D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5681 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5202 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4399 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3074 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5073 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3644 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2976 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0891 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5301 -DE/DX = 0.0 ! ! R15 R(11,12) 1.09 -DE/DX = 0.0 ! ! R16 R(11,13) 1.089 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0874 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3989 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4212 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4056 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2714 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6894 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9948 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.0251 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3749 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.5995 -DE/DX = 0.0 ! ! A8 A(1,5,15) 112.0329 -DE/DX = 0.0 ! ! A9 A(1,5,19) 106.9654 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.653 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.7753 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.062 -DE/DX = 0.0 ! ! A13 A(5,6,7) 87.5208 -DE/DX = 0.0 ! ! A14 A(5,6,8) 120.4247 -DE/DX = 0.0 ! ! A15 A(5,6,21) 116.0558 -DE/DX = 0.0 ! ! A16 A(7,6,8) 114.5196 -DE/DX = 0.0 ! ! A17 A(7,6,21) 109.3304 -DE/DX = 0.0 ! ! A18 A(8,6,21) 107.5174 -DE/DX = 0.0 ! ! A19 A(6,7,20) 133.8463 -DE/DX = 0.0 ! ! A20 A(6,8,9) 107.2857 -DE/DX = 0.0 ! ! A21 A(6,8,10) 108.1843 -DE/DX = 0.0 ! ! A22 A(6,8,11) 114.4839 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.8382 -DE/DX = 0.0 ! ! A24 A(9,8,11) 109.5432 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.1945 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.6414 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.0889 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.9456 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.6477 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.139 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.2507 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.1915 -DE/DX = 0.0 ! ! A33 A(5,15,17) 111.0896 -DE/DX = 0.0 ! ! A34 A(5,15,18) 108.5467 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.1931 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.4103 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.3249 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.2595 -DE/DX = 0.0 ! ! A39 A(7,20,19) 92.5155 -DE/DX = 0.0 ! ! A40 A(6,21,22) 115.0914 -DE/DX = 0.0 ! ! A41 A(21,22,23) 104.851 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.7604 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 57.78 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 178.4679 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 49.6711 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.2116 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -61.1005 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.6314 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.8282 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 59.8597 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -148.0391 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 94.812 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) -37.6961 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 83.2299 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -33.9189 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -166.4271 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -33.5946 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -150.7435 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 76.7484 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 177.1159 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -61.0521 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 57.9489 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -52.8065 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 69.0256 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.9734 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 58.2402 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -179.9277 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.9267 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 166.4934 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 46.4218 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -71.5718 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) 16.4262 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 138.9311 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -100.3648 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 170.4322 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) 55.5004 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) -67.7871 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) 68.149 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -46.7828 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) -170.0703 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -53.5523 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) -168.4841 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) 68.2284 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -52.125 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) 44.7953 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 169.6786 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) 10.1402 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 64.05 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -176.4522 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -56.6473 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -175.4125 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -55.9147 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 63.8902 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -58.1496 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 61.3482 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) -178.8469 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) -33.9989 -DE/DX = 0.0 ! ! 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121,0.00000274,-0.00000409\\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 5 days 5 hours 56 minutes 21.6 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 08:13:13 2017.