Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496694/Gau-29166.inp" -scrdir="/scratch/9496694/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29171. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=25-mhhp-15-ts004-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) 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; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.85879 1.51197 -0.1114 1 2.03971 1.77371 -1.16059 1 1.11655 2.20436 0.29816 1 2.80209 1.65113 0.43345 6 1.36698 0.06068 0.01963 6 0.0936 -0.15706 -0.78384 1 0.24733 -0.0216 -1.85723 1 -0.77555 0.91634 -0.50581 6 -0.85053 -1.28122 -0.40314 1 -0.32303 -2.05815 0.16701 1 -1.27523 -1.73783 -1.30344 6 -2.02272 -0.77785 0.48094 1 -2.80958 -1.53463 0.56595 1 -1.66585 -0.48115 1.47183 6 2.46041 -0.92369 -0.4526 1 2.11961 -1.95885 -0.34759 1 2.7283 -0.74718 -1.5007 1 3.36944 -0.79909 0.15148 8 1.03182 -0.22391 1.39183 1 1.80772 -0.0426 1.94541 8 -2.64671 0.33151 -0.15948 8 -1.73769 1.42221 -0.08929 Add virtual bond connecting atoms O22 and H8 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.538 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5213 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5452 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4409 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5166 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1641 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0986 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5521 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.095 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4248 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0961 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0985 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9702 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4216 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6001 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.6244 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0746 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4621 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3773 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6086 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9604 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.4159 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.9921 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.8599 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.2597 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.2576 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 112.5368 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 119.6421 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 115.2163 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.8282 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 110.127 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.8849 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 108.5405 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 107.2398 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 108.095 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.2706 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.9437 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.1009 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 110.5762 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 104.9683 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 109.801 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.6546 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 111.259 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.1973 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.6658 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.1846 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 107.7769 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.6891 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.1658 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.2198 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.0009 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.0561 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -175.2865 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 62.5155 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.4276 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -54.7701 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.4451 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -55.3882 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 65.2693 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 63.6554 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -156.2726 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -58.725 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 81.3469 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) -176.8002 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -36.7283 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 179.195 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -59.8966 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 59.5883 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -58.1023 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 62.8061 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -177.709 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 58.0995 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) 179.0079 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -61.5072 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -56.3696 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) -176.5438 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) 64.9832 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -22.4778 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -142.5939 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 97.1613 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 116.5834 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -3.5328 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -123.7776 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 167.3944 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -69.0448 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) 52.0458 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -70.8797 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 52.6811 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 173.7717 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 45.97 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 169.5307 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -69.3787 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) -70.421 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) 170.2398 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) 51.3637 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) 50.9918 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858785 1.511972 -0.111399 2 1 0 2.039712 1.773711 -1.160588 3 1 0 1.116547 2.204361 0.298158 4 1 0 2.802094 1.651129 0.433450 5 6 0 1.366975 0.060679 0.019633 6 6 0 0.093596 -0.157059 -0.783841 7 1 0 0.247328 -0.021599 -1.857233 8 1 0 -0.775553 0.916335 -0.505806 9 6 0 -0.850530 -1.281216 -0.403138 10 1 0 -0.323028 -2.058152 0.167013 11 1 0 -1.275233 -1.737829 -1.303441 12 6 0 -2.022716 -0.777845 0.480938 13 1 0 -2.809581 -1.534628 0.565951 14 1 0 -1.665846 -0.481153 1.471828 15 6 0 2.460414 -0.923694 -0.452597 16 1 0 2.119613 -1.958846 -0.347585 17 1 0 2.728298 -0.747177 -1.500698 18 1 0 3.369439 -0.799089 0.151479 19 8 0 1.031817 -0.223906 1.391834 20 1 0 1.807716 -0.042598 1.945410 21 8 0 -2.646707 0.331510 -0.159481 22 8 0 -1.737691 1.422209 -0.089292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096376 0.000000 3 H 1.094558 1.779223 0.000000 4 H 1.098206 1.771217 1.779168 0.000000 5 C 1.537952 2.186315 2.176158 2.181821 0.000000 6 C 2.520662 2.767161 2.791676 3.476680 1.521340 7 H 2.827821 2.630797 3.218097 3.817339 2.187008 8 H 2.729483 3.014888 2.425987 3.771165 2.366149 9 C 3.902230 4.273150 4.063306 4.758171 2.626166 10 H 4.193281 4.693425 4.500955 4.857586 2.714273 11 H 4.669501 4.831168 4.881249 5.579106 3.459251 12 C 4.545347 5.070342 4.333813 5.401941 3.522205 13 H 5.615533 6.118961 5.428281 6.454262 4.504119 14 H 4.347664 5.073971 4.041188 5.058393 3.405944 15 C 2.531964 2.820325 3.486307 2.744365 1.545186 16 H 3.488609 3.820908 4.330753 3.756024 2.186274 17 H 2.791050 2.635280 3.813817 3.081922 2.194821 18 H 2.773479 3.179464 3.757359 2.530802 2.183219 19 O 2.440668 3.394287 2.664543 2.751025 1.440922 20 H 2.578713 3.605555 2.870536 2.478613 1.978266 21 O 4.657817 5.004466 4.228367 5.637588 4.026795 22 O 3.597664 3.942081 2.984720 4.575512 3.391840 6 7 8 9 10 6 C 0.000000 7 H 1.092773 0.000000 8 H 1.408864 1.937101 0.000000 9 C 1.516587 2.215021 2.201225 0.000000 10 H 2.166069 2.927529 3.083024 1.098617 0.000000 11 H 2.154649 2.360153 2.816112 1.095177 1.780881 12 C 2.542404 3.345452 2.323645 1.552093 2.150971 13 H 3.485408 4.183990 3.360529 2.200280 2.572193 14 H 2.879013 3.867049 2.580045 2.195527 2.447985 15 C 2.509836 2.772098 3.722905 3.330558 3.068951 16 H 2.746179 3.088270 4.083342 3.046969 2.498233 17 H 2.793524 2.609366 4.004254 3.781249 3.716249 18 H 3.466724 3.793019 4.533835 4.283478 3.901255 19 O 2.370293 3.348550 2.857932 2.807679 2.588484 20 H 3.224922 4.110395 3.687993 3.757143 3.430047 21 O 2.852680 3.373794 1.990773 2.426212 3.349114 22 O 2.515969 3.024979 1.164088 2.862527 3.765618 11 12 13 14 15 11 H 0.000000 12 C 2.159701 0.000000 13 H 2.426961 1.095036 0.000000 14 H 3.071471 1.094187 1.799598 0.000000 15 C 3.916862 4.581617 5.402178 4.574415 0.000000 16 H 3.533764 4.386354 5.031050 4.452363 1.094857 17 H 4.128990 5.147811 5.963155 5.311796 1.096100 18 H 4.956915 5.402252 6.236433 5.215218 1.098527 19 O 3.857324 3.235236 4.142030 2.711081 2.435676 20 H 4.788885 4.166230 5.044650 3.533022 2.636813 21 O 2.733450 1.424840 2.008793 2.069705 5.267271 22 O 3.416704 2.290554 3.212659 2.462731 4.822793 16 17 18 19 20 16 H 0.000000 17 H 1.779974 0.000000 18 H 1.776560 1.772976 0.000000 19 O 2.686800 3.393907 2.708098 0.000000 20 H 3.004515 3.635872 2.495886 0.970226 0.000000 21 O 5.291401 5.643856 6.129353 4.030708 4.940891 22 O 5.135858 5.161721 5.574488 3.545928 4.342302 21 22 21 O 0.000000 22 O 1.421570 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858785 1.511972 -0.111399 2 1 0 2.039712 1.773711 -1.160588 3 1 0 1.116547 2.204361 0.298158 4 1 0 2.802094 1.651129 0.433450 5 6 0 1.366975 0.060679 0.019633 6 6 0 0.093596 -0.157059 -0.783841 7 1 0 0.247328 -0.021599 -1.857233 8 1 0 -0.775553 0.916335 -0.505806 9 6 0 -0.850530 -1.281216 -0.403138 10 1 0 -0.323028 -2.058152 0.167013 11 1 0 -1.275233 -1.737829 -1.303441 12 6 0 -2.022716 -0.777845 0.480938 13 1 0 -2.809581 -1.534628 0.565951 14 1 0 -1.665846 -0.481153 1.471828 15 6 0 2.460414 -0.923694 -0.452597 16 1 0 2.119613 -1.958846 -0.347585 17 1 0 2.728298 -0.747177 -1.500698 18 1 0 3.369439 -0.799089 0.151479 19 8 0 1.031817 -0.223906 1.391834 20 1 0 1.807716 -0.042598 1.945410 21 8 0 -2.646707 0.331510 -0.159481 22 8 0 -1.737691 1.422209 -0.089292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6848848 1.0383155 0.9172639 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.2422003201 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 506.2273314152 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.000459795 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11811625D+03 **** Warning!!: The largest beta MO coefficient is 0.11249026D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.71D-01 8.90D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 6.95D-03 1.95D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-04 3.24D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 3.17D-06 2.29D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.60D-08 2.81D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.48D-10 2.21D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.04D-12 2.20D-07. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D-13 2.59D-08. 12 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.30D-15 3.64D-09. 6 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.73D-15 3.11D-09. 5 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.32D-15 1.95D-09. 4 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.52D-15 1.88D-09. 2 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.12D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 520 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30963 -19.29704 -19.26262 -10.36605 -10.33778 Alpha occ. eigenvalues -- -10.31484 -10.30019 -10.29206 -10.28779 -1.21948 Alpha occ. eigenvalues -- -1.13400 -0.98200 -0.92089 -0.86760 -0.80220 Alpha occ. eigenvalues -- -0.77280 -0.71157 -0.67661 -0.61260 -0.59729 Alpha occ. eigenvalues -- -0.57351 -0.54996 -0.54166 -0.52677 -0.51745 Alpha occ. eigenvalues -- -0.51042 -0.49112 -0.48317 -0.45975 -0.45311 Alpha occ. eigenvalues -- -0.45060 -0.44100 -0.41864 -0.40809 -0.37570 Alpha occ. eigenvalues -- -0.34273 -0.29490 Alpha virt. eigenvalues -- 0.02386 0.03296 0.03583 0.04063 0.04994 Alpha virt. eigenvalues -- 0.05284 0.05589 0.06026 0.06405 0.07562 Alpha virt. eigenvalues -- 0.07760 0.07850 0.08751 0.09468 0.10734 Alpha virt. eigenvalues -- 0.10833 0.11124 0.11382 0.12152 0.12256 Alpha virt. eigenvalues -- 0.12661 0.13210 0.13693 0.14051 0.14224 Alpha virt. eigenvalues -- 0.14482 0.15089 0.15366 0.15630 0.16121 Alpha virt. eigenvalues -- 0.16681 0.17342 0.17918 0.17965 0.18706 Alpha virt. eigenvalues -- 0.19416 0.20205 0.20926 0.21811 0.21942 Alpha virt. eigenvalues -- 0.22556 0.22901 0.23249 0.23530 0.23719 Alpha virt. eigenvalues -- 0.24579 0.24742 0.24965 0.25522 0.25722 Alpha virt. eigenvalues -- 0.26776 0.26794 0.27407 0.27932 0.28293 Alpha virt. eigenvalues -- 0.28977 0.29328 0.30050 0.30788 0.31335 Alpha virt. eigenvalues -- 0.31713 0.32230 0.32613 0.33095 0.33401 Alpha virt. eigenvalues -- 0.34243 0.34502 0.34873 0.35738 0.35994 Alpha virt. eigenvalues -- 0.36256 0.36528 0.37250 0.37532 0.38440 Alpha virt. eigenvalues -- 0.38685 0.38851 0.39547 0.39972 0.40097 Alpha virt. eigenvalues -- 0.40691 0.40901 0.41369 0.41629 0.42184 Alpha virt. eigenvalues -- 0.42261 0.43331 0.43554 0.43942 0.44149 Alpha virt. eigenvalues -- 0.44695 0.45170 0.45632 0.46060 0.46519 Alpha virt. eigenvalues -- 0.47023 0.47318 0.47498 0.48068 0.48474 Alpha virt. eigenvalues -- 0.48958 0.49720 0.50512 0.50933 0.51183 Alpha virt. eigenvalues -- 0.51764 0.52865 0.53303 0.53680 0.53782 Alpha virt. eigenvalues -- 0.54195 0.55036 0.55450 0.55910 0.56234 Alpha virt. eigenvalues -- 0.56609 0.57409 0.58282 0.58742 0.59128 Alpha virt. eigenvalues -- 0.59444 0.59959 0.60257 0.60846 0.61804 Alpha virt. eigenvalues -- 0.62379 0.62576 0.63103 0.63962 0.64132 Alpha virt. eigenvalues -- 0.65471 0.66047 0.66720 0.67532 0.67705 Alpha virt. eigenvalues -- 0.68889 0.69842 0.70403 0.70523 0.70986 Alpha virt. eigenvalues -- 0.72065 0.72828 0.73219 0.73685 0.74926 Alpha virt. eigenvalues -- 0.74995 0.75501 0.76940 0.77085 0.77911 Alpha virt. eigenvalues -- 0.78197 0.79251 0.80185 0.80555 0.81337 Alpha virt. eigenvalues -- 0.81376 0.82270 0.82941 0.83109 0.83808 Alpha virt. eigenvalues -- 0.84069 0.84664 0.85078 0.86211 0.86714 Alpha virt. eigenvalues -- 0.87623 0.88121 0.89435 0.89654 0.90324 Alpha virt. eigenvalues -- 0.90757 0.91276 0.91461 0.92276 0.93489 Alpha virt. eigenvalues -- 0.93666 0.94179 0.94853 0.95375 0.95684 Alpha virt. eigenvalues -- 0.95994 0.96724 0.97267 0.97642 0.98483 Alpha virt. eigenvalues -- 0.99131 0.99654 1.00180 1.01247 1.01763 Alpha virt. eigenvalues -- 1.02724 1.02807 1.03390 1.04729 1.05149 Alpha virt. eigenvalues -- 1.05493 1.05808 1.06297 1.06578 1.07745 Alpha virt. eigenvalues -- 1.08549 1.08879 1.09245 1.10314 1.10857 Alpha virt. eigenvalues -- 1.11954 1.12409 1.13674 1.14186 1.14611 Alpha virt. eigenvalues -- 1.15422 1.16047 1.16683 1.16881 1.17823 Alpha virt. eigenvalues -- 1.18125 1.18932 1.19169 1.19619 1.21354 Alpha virt. eigenvalues -- 1.21522 1.22239 1.23343 1.23927 1.24546 Alpha virt. eigenvalues -- 1.25471 1.26027 1.26995 1.27653 1.28405 Alpha virt. eigenvalues -- 1.29032 1.30567 1.30942 1.31665 1.32368 Alpha virt. eigenvalues -- 1.33505 1.33626 1.34382 1.35215 1.35320 Alpha virt. eigenvalues -- 1.35546 1.36960 1.38308 1.38720 1.39559 Alpha virt. eigenvalues -- 1.40021 1.40640 1.40887 1.41992 1.43161 Alpha virt. eigenvalues -- 1.43450 1.44250 1.44969 1.45895 1.47165 Alpha virt. eigenvalues -- 1.47366 1.48316 1.48472 1.49203 1.49351 Alpha virt. eigenvalues -- 1.49591 1.50481 1.51585 1.51636 1.52636 Alpha virt. eigenvalues -- 1.53630 1.53782 1.54160 1.55255 1.55570 Alpha virt. eigenvalues -- 1.56053 1.57618 1.58118 1.59587 1.59966 Alpha virt. eigenvalues -- 1.60926 1.61414 1.62129 1.62432 1.62872 Alpha virt. eigenvalues -- 1.63607 1.64312 1.64621 1.65312 1.66270 Alpha virt. eigenvalues -- 1.66936 1.67936 1.68113 1.68850 1.69411 Alpha virt. eigenvalues -- 1.70392 1.71037 1.71395 1.71656 1.72635 Alpha virt. eigenvalues -- 1.73631 1.73700 1.75629 1.76098 1.76517 Alpha virt. eigenvalues -- 1.77149 1.78052 1.78468 1.79462 1.80345 Alpha virt. eigenvalues -- 1.81148 1.82044 1.82478 1.84057 1.84618 Alpha virt. eigenvalues -- 1.84744 1.85578 1.87321 1.88644 1.89020 Alpha virt. eigenvalues -- 1.89945 1.90161 1.90760 1.92155 1.93565 Alpha virt. eigenvalues -- 1.94063 1.94760 1.95506 1.96002 1.97563 Alpha virt. eigenvalues -- 1.98548 2.00194 2.00494 2.00843 2.01110 Alpha virt. eigenvalues -- 2.02758 2.03914 2.04359 2.05225 2.06072 Alpha virt. eigenvalues -- 2.07461 2.07974 2.08899 2.09752 2.10324 Alpha virt. eigenvalues -- 2.10858 2.12911 2.14296 2.14695 2.16368 Alpha virt. eigenvalues -- 2.17162 2.18134 2.18805 2.19669 2.20447 Alpha virt. eigenvalues -- 2.22597 2.23459 2.24804 2.25238 2.26385 Alpha virt. eigenvalues -- 2.27788 2.29598 2.30303 2.30981 2.32061 Alpha virt. eigenvalues -- 2.32320 2.34610 2.35912 2.36218 2.37975 Alpha virt. eigenvalues -- 2.39113 2.41610 2.43004 2.43533 2.44876 Alpha virt. eigenvalues -- 2.45774 2.46257 2.47949 2.49997 2.51182 Alpha virt. eigenvalues -- 2.52398 2.53807 2.55427 2.56851 2.58177 Alpha virt. eigenvalues -- 2.58680 2.58774 2.62741 2.63878 2.65171 Alpha virt. eigenvalues -- 2.66937 2.67468 2.69607 2.72990 2.74396 Alpha virt. eigenvalues -- 2.76370 2.80611 2.81257 2.82744 2.83870 Alpha virt. eigenvalues -- 2.86466 2.88270 2.89699 2.91748 2.92731 Alpha virt. eigenvalues -- 2.93600 2.94650 2.98553 2.99678 3.01412 Alpha virt. eigenvalues -- 3.03443 3.04835 3.06908 3.08850 3.10899 Alpha virt. eigenvalues -- 3.13152 3.14661 3.18065 3.18911 3.22446 Alpha virt. eigenvalues -- 3.22995 3.24335 3.25351 3.27233 3.30794 Alpha virt. eigenvalues -- 3.31915 3.33293 3.33552 3.34790 3.35649 Alpha virt. eigenvalues -- 3.37746 3.39923 3.40512 3.42076 3.42958 Alpha virt. eigenvalues -- 3.43609 3.43736 3.46817 3.47982 3.49666 Alpha virt. eigenvalues -- 3.49887 3.50688 3.51950 3.53221 3.53269 Alpha virt. eigenvalues -- 3.54227 3.54627 3.55849 3.57189 3.57615 Alpha virt. eigenvalues -- 3.58568 3.60287 3.61291 3.62913 3.64616 Alpha virt. eigenvalues -- 3.65912 3.66512 3.67611 3.68503 3.69245 Alpha virt. eigenvalues -- 3.69430 3.72227 3.73056 3.73693 3.74527 Alpha virt. eigenvalues -- 3.75904 3.76937 3.77467 3.79743 3.80263 Alpha virt. eigenvalues -- 3.81160 3.82091 3.82810 3.83736 3.84235 Alpha virt. eigenvalues -- 3.87065 3.87396 3.87979 3.89693 3.90292 Alpha virt. eigenvalues -- 3.91868 3.93548 3.94070 3.95487 3.96949 Alpha virt. eigenvalues -- 3.97106 3.99439 4.01125 4.02148 4.02982 Alpha virt. eigenvalues -- 4.04160 4.04811 4.06413 4.06453 4.07381 Alpha virt. eigenvalues -- 4.08362 4.09520 4.11175 4.12279 4.12339 Alpha virt. eigenvalues -- 4.12895 4.15552 4.16749 4.18638 4.19071 Alpha virt. eigenvalues -- 4.21042 4.22149 4.23784 4.24619 4.25250 Alpha virt. eigenvalues -- 4.26009 4.26388 4.28662 4.30266 4.31371 Alpha virt. eigenvalues -- 4.32693 4.34012 4.35386 4.38521 4.39120 Alpha virt. eigenvalues -- 4.40414 4.41421 4.43255 4.44122 4.45517 Alpha virt. eigenvalues -- 4.46742 4.48802 4.49639 4.51892 4.53505 Alpha virt. eigenvalues -- 4.55694 4.55924 4.57260 4.60023 4.60755 Alpha virt. eigenvalues -- 4.61820 4.63133 4.64228 4.64847 4.65519 Alpha virt. eigenvalues -- 4.66686 4.68460 4.69250 4.70337 4.71166 Alpha virt. eigenvalues -- 4.74017 4.75054 4.75602 4.77582 4.79204 Alpha virt. eigenvalues -- 4.79804 4.80722 4.82907 4.83508 4.85861 Alpha virt. eigenvalues -- 4.86352 4.86954 4.91579 4.92880 4.94633 Alpha virt. eigenvalues -- 4.96110 4.97389 4.98061 4.98684 5.00778 Alpha virt. eigenvalues -- 5.02612 5.04540 5.05231 5.06786 5.07856 Alpha virt. eigenvalues -- 5.09313 5.11926 5.12975 5.13786 5.14513 Alpha virt. eigenvalues -- 5.15805 5.16507 5.16673 5.17268 5.19805 Alpha virt. eigenvalues -- 5.21202 5.22949 5.24872 5.24904 5.26462 Alpha virt. eigenvalues -- 5.27214 5.29166 5.30194 5.34501 5.35021 Alpha virt. eigenvalues -- 5.38214 5.38744 5.39210 5.40084 5.41974 Alpha virt. eigenvalues -- 5.43285 5.43686 5.47616 5.48592 5.50339 Alpha virt. eigenvalues -- 5.51950 5.55346 5.57501 5.57674 5.61166 Alpha virt. eigenvalues -- 5.62597 5.64801 5.68018 5.69615 5.77325 Alpha virt. eigenvalues -- 5.77667 5.79920 5.80592 5.83069 5.87230 Alpha virt. eigenvalues -- 5.88889 5.91205 5.93301 5.96735 6.00358 Alpha virt. eigenvalues -- 6.00390 6.02081 6.03529 6.06130 6.07615 Alpha virt. eigenvalues -- 6.14550 6.20858 6.26888 6.35235 6.37882 Alpha virt. eigenvalues -- 6.46681 6.50659 6.54419 6.55834 6.57445 Alpha virt. eigenvalues -- 6.60038 6.60746 6.62777 6.64965 6.66263 Alpha virt. eigenvalues -- 6.67927 6.70727 6.72485 6.73134 6.74027 Alpha virt. eigenvalues -- 6.77913 6.79346 6.89216 6.95565 6.97482 Alpha virt. eigenvalues -- 7.00568 7.03794 7.05070 7.05946 7.09898 Alpha virt. eigenvalues -- 7.13634 7.16513 7.22880 7.28067 7.30536 Alpha virt. eigenvalues -- 7.37211 7.40952 7.47637 7.51986 7.57482 Alpha virt. eigenvalues -- 7.69069 7.79748 7.91353 7.94454 8.04731 Alpha virt. eigenvalues -- 8.31757 8.41802 14.08999 14.51929 16.41629 Alpha virt. eigenvalues -- 17.19383 17.38794 17.56053 18.06196 18.55066 Alpha virt. eigenvalues -- 19.26715 Beta occ. eigenvalues -- -19.30795 -19.28772 -19.26261 -10.36635 -10.33716 Beta occ. eigenvalues -- -10.30690 -10.30032 -10.29141 -10.28754 -1.20814 Beta occ. eigenvalues -- -1.13369 -0.96502 -0.91111 -0.86304 -0.80053 Beta occ. eigenvalues -- -0.76168 -0.70800 -0.66583 -0.59809 -0.59503 Beta occ. eigenvalues -- -0.56999 -0.54360 -0.53511 -0.52181 -0.51356 Beta occ. eigenvalues -- -0.50727 -0.48851 -0.46361 -0.45469 -0.45106 Beta occ. eigenvalues -- -0.44123 -0.43570 -0.40746 -0.39233 -0.37233 Beta occ. eigenvalues -- -0.32670 Beta virt. eigenvalues -- -0.03755 0.02454 0.03405 0.03674 0.04193 Beta virt. eigenvalues -- 0.05048 0.05367 0.05721 0.06093 0.06575 Beta virt. eigenvalues -- 0.07631 0.07861 0.07999 0.08836 0.09530 Beta virt. eigenvalues -- 0.10888 0.11041 0.11232 0.11504 0.12293 Beta virt. eigenvalues -- 0.12399 0.12836 0.13304 0.13734 0.14192 Beta virt. eigenvalues -- 0.14304 0.14613 0.15265 0.15517 0.15745 Beta virt. eigenvalues -- 0.16248 0.16785 0.17438 0.18005 0.18087 Beta virt. eigenvalues -- 0.18810 0.19514 0.20395 0.21226 0.22044 Beta virt. eigenvalues -- 0.22057 0.22681 0.23014 0.23457 0.23750 Beta virt. eigenvalues -- 0.23817 0.24707 0.24881 0.25138 0.25641 Beta virt. eigenvalues -- 0.25851 0.26906 0.26989 0.27537 0.28126 Beta virt. eigenvalues -- 0.28415 0.29150 0.29499 0.30178 0.30940 Beta virt. eigenvalues -- 0.31525 0.31912 0.32395 0.32787 0.33174 Beta virt. eigenvalues -- 0.33622 0.34306 0.34648 0.34962 0.35902 Beta virt. eigenvalues -- 0.36058 0.36399 0.36837 0.37430 0.37929 Beta virt. eigenvalues -- 0.38597 0.38776 0.38926 0.39669 0.40046 Beta virt. eigenvalues -- 0.40260 0.40798 0.41075 0.41423 0.41722 Beta virt. eigenvalues -- 0.42302 0.42357 0.43429 0.43650 0.44147 Beta virt. eigenvalues -- 0.44389 0.44879 0.45261 0.45867 0.46163 Beta virt. eigenvalues -- 0.46783 0.47079 0.47474 0.47738 0.48456 Beta virt. eigenvalues -- 0.48683 0.49036 0.49805 0.50759 0.51021 Beta virt. eigenvalues -- 0.51367 0.51878 0.52959 0.53387 0.53766 Beta virt. eigenvalues -- 0.53878 0.54255 0.55126 0.55522 0.56010 Beta virt. eigenvalues -- 0.56309 0.56770 0.57730 0.58395 0.58855 Beta virt. eigenvalues -- 0.59201 0.59527 0.60043 0.60507 0.60875 Beta virt. eigenvalues -- 0.61866 0.62462 0.62693 0.63347 0.64026 Beta virt. eigenvalues -- 0.64291 0.65532 0.66364 0.66854 0.67609 Beta virt. eigenvalues -- 0.67780 0.68969 0.69928 0.70466 0.70631 Beta virt. eigenvalues -- 0.71042 0.72305 0.72949 0.73294 0.73767 Beta virt. eigenvalues -- 0.75015 0.75075 0.75572 0.77111 0.77208 Beta virt. eigenvalues -- 0.77973 0.78259 0.79373 0.80273 0.80601 Beta virt. eigenvalues -- 0.81415 0.81437 0.82436 0.83013 0.83162 Beta virt. eigenvalues -- 0.83888 0.84182 0.84728 0.85172 0.86268 Beta virt. eigenvalues -- 0.86789 0.87746 0.88185 0.89488 0.89703 Beta virt. eigenvalues -- 0.90418 0.90858 0.91349 0.91527 0.92309 Beta virt. eigenvalues -- 0.93605 0.93722 0.94240 0.94976 0.95463 Beta virt. eigenvalues -- 0.95998 0.96061 0.96801 0.97348 0.97736 Beta virt. eigenvalues -- 0.98737 0.99199 0.99834 1.00256 1.01352 Beta virt. eigenvalues -- 1.01871 1.02775 1.02973 1.03499 1.04810 Beta virt. eigenvalues -- 1.05199 1.05564 1.05921 1.06410 1.06728 Beta virt. eigenvalues -- 1.07826 1.08696 1.08934 1.09303 1.10370 Beta virt. eigenvalues -- 1.11046 1.12014 1.12447 1.13782 1.14227 Beta virt. eigenvalues -- 1.14724 1.15458 1.16114 1.16794 1.16986 Beta virt. eigenvalues -- 1.17921 1.18247 1.19045 1.19337 1.19687 Beta virt. eigenvalues -- 1.21390 1.21578 1.22270 1.23457 1.23952 Beta virt. eigenvalues -- 1.24604 1.25547 1.26128 1.27088 1.27736 Beta virt. eigenvalues -- 1.28493 1.29175 1.30612 1.30995 1.31767 Beta virt. eigenvalues -- 1.32533 1.33596 1.33725 1.34539 1.35296 Beta virt. eigenvalues -- 1.35427 1.35620 1.37007 1.38401 1.38763 Beta virt. eigenvalues -- 1.39673 1.40091 1.40738 1.40959 1.42070 Beta virt. eigenvalues -- 1.43299 1.43509 1.44401 1.45090 1.46047 Beta virt. eigenvalues -- 1.47260 1.47448 1.48438 1.48549 1.49274 Beta virt. eigenvalues -- 1.49437 1.49694 1.50533 1.51693 1.51831 Beta virt. eigenvalues -- 1.52730 1.53722 1.53846 1.54297 1.55366 Beta virt. eigenvalues -- 1.55685 1.56209 1.57799 1.58224 1.59650 Beta virt. eigenvalues -- 1.60062 1.61028 1.61516 1.62198 1.62522 Beta virt. eigenvalues -- 1.63096 1.63643 1.64365 1.64753 1.65381 Beta virt. eigenvalues -- 1.66402 1.67159 1.68045 1.68262 1.69055 Beta virt. eigenvalues -- 1.69486 1.70533 1.71315 1.71488 1.71857 Beta virt. eigenvalues -- 1.72750 1.73697 1.73840 1.75765 1.76217 Beta virt. eigenvalues -- 1.76589 1.77382 1.78204 1.78665 1.79746 Beta virt. eigenvalues -- 1.80516 1.81321 1.82358 1.82819 1.84159 Beta virt. eigenvalues -- 1.84697 1.84915 1.85694 1.87509 1.88847 Beta virt. eigenvalues -- 1.89233 1.90187 1.90269 1.90884 1.92356 Beta virt. eigenvalues -- 1.93777 1.94166 1.94940 1.95686 1.96189 Beta virt. eigenvalues -- 1.97706 1.98668 2.00422 2.00670 2.01023 Beta virt. eigenvalues -- 2.01345 2.02836 2.04057 2.04543 2.05450 Beta virt. eigenvalues -- 2.06147 2.07560 2.08089 2.09064 2.09899 Beta virt. eigenvalues -- 2.10470 2.11090 2.13113 2.14478 2.14876 Beta virt. eigenvalues -- 2.16541 2.17213 2.18548 2.18921 2.19817 Beta virt. eigenvalues -- 2.20685 2.22766 2.23594 2.24927 2.25594 Beta virt. eigenvalues -- 2.26476 2.28076 2.29867 2.30578 2.31237 Beta virt. eigenvalues -- 2.32542 2.32602 2.34758 2.36202 2.36443 Beta virt. eigenvalues -- 2.38256 2.39439 2.41798 2.43353 2.43677 Beta virt. eigenvalues -- 2.45092 2.46043 2.46539 2.48255 2.50220 Beta virt. eigenvalues -- 2.51504 2.52704 2.54022 2.55590 2.57117 Beta virt. eigenvalues -- 2.58529 2.58877 2.59029 2.62995 2.64089 Beta virt. eigenvalues -- 2.65454 2.67278 2.67744 2.69875 2.73277 Beta virt. eigenvalues -- 2.74628 2.76522 2.80751 2.81475 2.82951 Beta virt. eigenvalues -- 2.84187 2.86659 2.88599 2.89972 2.92019 Beta virt. eigenvalues -- 2.93006 2.93852 2.94984 2.98817 3.00030 Beta virt. eigenvalues -- 3.01664 3.03726 3.05037 3.07070 3.09132 Beta virt. eigenvalues -- 3.11445 3.13343 3.14890 3.18394 3.19236 Beta virt. eigenvalues -- 3.22970 3.23358 3.24579 3.25679 3.27536 Beta virt. eigenvalues -- 3.31007 3.32161 3.33494 3.33779 3.35129 Beta virt. eigenvalues -- 3.35809 3.38088 3.40158 3.40762 3.42291 Beta virt. eigenvalues -- 3.43097 3.43943 3.44148 3.47097 3.48277 Beta virt. eigenvalues -- 3.49794 3.50179 3.51059 3.52171 3.53328 Beta virt. eigenvalues -- 3.53502 3.54460 3.55004 3.56235 3.57373 Beta virt. eigenvalues -- 3.57826 3.58820 3.60668 3.61627 3.63165 Beta virt. eigenvalues -- 3.64966 3.66131 3.66704 3.67727 3.68915 Beta virt. eigenvalues -- 3.69475 3.69730 3.72467 3.73565 3.73894 Beta virt. eigenvalues -- 3.74940 3.76136 3.77093 3.77697 3.79960 Beta virt. eigenvalues -- 3.80542 3.81410 3.82454 3.82983 3.84064 Beta virt. eigenvalues -- 3.84586 3.87478 3.87678 3.88308 3.89837 Beta virt. eigenvalues -- 3.90541 3.92036 3.93830 3.94347 3.95918 Beta virt. eigenvalues -- 3.97176 3.97374 3.99664 4.01551 4.02472 Beta virt. eigenvalues -- 4.03206 4.04538 4.05117 4.06677 4.06781 Beta virt. eigenvalues -- 4.08154 4.08562 4.09646 4.11476 4.12435 Beta virt. eigenvalues -- 4.12686 4.13195 4.15937 4.16865 4.19045 Beta virt. eigenvalues -- 4.19571 4.21225 4.22581 4.23989 4.25031 Beta virt. eigenvalues -- 4.25532 4.26264 4.26703 4.29109 4.30366 Beta virt. eigenvalues -- 4.31618 4.32873 4.34470 4.35669 4.38827 Beta virt. eigenvalues -- 4.39288 4.40630 4.41630 4.43366 4.44343 Beta virt. eigenvalues -- 4.45686 4.47121 4.48918 4.49957 4.52062 Beta virt. eigenvalues -- 4.53773 4.55944 4.56051 4.57363 4.60130 Beta virt. eigenvalues -- 4.60923 4.62041 4.63264 4.64402 4.64977 Beta virt. eigenvalues -- 4.65673 4.66969 4.68572 4.69449 4.70573 Beta virt. eigenvalues -- 4.71554 4.74384 4.75302 4.75863 4.77708 Beta virt. eigenvalues -- 4.79408 4.80181 4.80918 4.83134 4.83674 Beta virt. eigenvalues -- 4.85999 4.86589 4.87190 4.91670 4.93059 Beta virt. eigenvalues -- 4.94861 4.96355 4.97486 4.98218 4.98836 Beta virt. eigenvalues -- 5.01008 5.02938 5.04713 5.05394 5.07024 Beta virt. eigenvalues -- 5.08149 5.09431 5.12150 5.13114 5.13966 Beta virt. eigenvalues -- 5.14774 5.15979 5.16714 5.17025 5.17483 Beta virt. eigenvalues -- 5.20132 5.21345 5.23103 5.24982 5.25016 Beta virt. eigenvalues -- 5.26753 5.27324 5.29384 5.30412 5.34723 Beta virt. eigenvalues -- 5.35243 5.38446 5.39045 5.39409 5.40213 Beta virt. eigenvalues -- 5.42173 5.43448 5.43932 5.47896 5.48847 Beta virt. eigenvalues -- 5.50642 5.52461 5.55440 5.57863 5.57944 Beta virt. eigenvalues -- 5.61468 5.62878 5.65216 5.68482 5.69830 Beta virt. eigenvalues -- 5.77908 5.78432 5.80014 5.80868 5.83503 Beta virt. eigenvalues -- 5.87488 5.88947 5.91372 5.93414 5.96948 Beta virt. eigenvalues -- 6.00429 6.00563 6.02302 6.03807 6.06260 Beta virt. eigenvalues -- 6.07735 6.14796 6.21284 6.27437 6.35993 Beta virt. eigenvalues -- 6.38732 6.47528 6.50773 6.54688 6.56036 Beta virt. eigenvalues -- 6.57600 6.60528 6.61284 6.63417 6.65091 Beta virt. eigenvalues -- 6.66583 6.68192 6.70889 6.73084 6.73258 Beta virt. eigenvalues -- 6.74981 6.78099 6.79674 6.91005 6.95983 Beta virt. eigenvalues -- 6.98187 7.01390 7.04236 7.05632 7.06460 Beta virt. eigenvalues -- 7.11115 7.14456 7.16795 7.23810 7.29103 Beta virt. eigenvalues -- 7.32122 7.38126 7.41063 7.48865 7.52186 Beta virt. eigenvalues -- 7.59034 7.69195 7.81137 7.93107 7.94542 Beta virt. eigenvalues -- 8.06518 8.31786 8.42307 14.10083 14.52311 Beta virt. eigenvalues -- 16.41664 17.19474 17.38959 17.56168 18.06593 Beta virt. eigenvalues -- 18.55251 19.27235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.809102 0.458152 0.447011 0.417690 -0.479564 0.072108 2 H 0.458152 0.390640 0.001904 0.000687 -0.041574 -0.010393 3 H 0.447011 0.001904 0.392369 -0.014775 -0.011746 -0.030616 4 H 0.417690 0.000687 -0.014775 0.382135 -0.079879 0.016769 5 C -0.479564 -0.041574 -0.011746 -0.079879 6.289635 -0.469167 6 C 0.072108 -0.010393 -0.030616 0.016769 -0.469167 7.336882 7 H -0.019222 -0.005964 -0.006596 0.002574 0.006072 0.271925 8 H -0.066689 -0.008771 -0.032138 0.005184 -0.186964 0.036631 9 C -0.019465 0.009628 -0.003766 -0.002755 -0.041573 -0.296084 10 H 0.002051 0.000869 -0.000626 -0.000321 -0.048681 0.049305 11 H 0.005028 0.001225 0.000305 0.000247 -0.027986 -0.139919 12 C 0.008575 -0.000985 0.004512 0.001346 -0.028165 0.129359 13 H -0.000307 0.000035 0.000027 -0.000055 0.017532 0.019012 14 H 0.002514 -0.000630 0.000211 0.000671 -0.008745 -0.041400 15 C -0.123889 -0.044934 -0.007291 -0.009084 -0.330399 -0.081328 16 H 0.005441 -0.000606 0.001777 -0.001176 -0.030952 -0.051873 17 H -0.035369 -0.012284 -0.000865 -0.000101 -0.038443 -0.015250 18 H -0.031579 -0.002954 -0.003408 -0.005405 -0.056448 0.012694 19 O 0.071903 0.002567 0.003541 0.006286 -0.660789 0.061229 20 H -0.016783 0.000313 0.006323 -0.002655 0.079942 -0.032285 21 O 0.002543 0.000586 -0.001201 0.000218 -0.011058 0.043470 22 O -0.007213 0.002753 0.010753 -0.001821 0.052576 -0.190416 7 8 9 10 11 12 1 C -0.019222 -0.066689 -0.019465 0.002051 0.005028 0.008575 2 H -0.005964 -0.008771 0.009628 0.000869 0.001225 -0.000985 3 H -0.006596 -0.032138 -0.003766 -0.000626 0.000305 0.004512 4 H 0.002574 0.005184 -0.002755 -0.000321 0.000247 0.001346 5 C 0.006072 -0.186964 -0.041573 -0.048681 -0.027986 -0.028165 6 C 0.271925 0.036631 -0.296084 0.049305 -0.139919 0.129359 7 H 0.673568 -0.139935 -0.120201 -0.012871 0.002533 -0.001109 8 H -0.139935 0.731740 0.030767 0.004785 -0.004846 -0.012321 9 C -0.120201 0.030767 6.063875 0.379340 0.500356 -0.012615 10 H -0.012871 0.004785 0.379340 0.371739 -0.036889 0.006332 11 H 0.002533 -0.004846 0.500356 -0.036889 0.579869 -0.042535 12 C -0.001109 -0.012321 -0.012615 0.006332 -0.042535 5.541118 13 H 0.001539 -0.000299 -0.084954 0.003925 -0.036063 0.419033 14 H 0.002002 0.006370 0.055153 -0.008952 0.025115 0.267682 15 C -0.024542 0.052556 -0.051573 0.001433 -0.006004 -0.009563 16 H -0.004412 0.001320 -0.001490 -0.000155 -0.002240 -0.000011 17 H -0.004759 0.009591 0.001093 0.000013 -0.002081 -0.001101 18 H 0.000055 0.004080 0.000757 -0.001083 -0.000032 -0.000815 19 O 0.012485 0.048721 0.015107 0.017023 0.001989 -0.019590 20 H -0.000062 -0.007171 0.005807 -0.002068 0.000235 -0.000440 21 O 0.010898 -0.015849 0.049660 0.002077 -0.025581 -0.057512 22 O -0.035127 -0.053200 0.009430 0.001259 0.006191 -0.012775 13 14 15 16 17 18 1 C -0.000307 0.002514 -0.123889 0.005441 -0.035369 -0.031579 2 H 0.000035 -0.000630 -0.044934 -0.000606 -0.012284 -0.002954 3 H 0.000027 0.000211 -0.007291 0.001777 -0.000865 -0.003408 4 H -0.000055 0.000671 -0.009084 -0.001176 -0.000101 -0.005405 5 C 0.017532 -0.008745 -0.330399 -0.030952 -0.038443 -0.056448 6 C 0.019012 -0.041400 -0.081328 -0.051873 -0.015250 0.012694 7 H 0.001539 0.002002 -0.024542 -0.004412 -0.004759 0.000055 8 H -0.000299 0.006370 0.052556 0.001320 0.009591 0.004080 9 C -0.084954 0.055153 -0.051573 -0.001490 0.001093 0.000757 10 H 0.003925 -0.008952 0.001433 -0.000155 0.000013 -0.001083 11 H -0.036063 0.025115 -0.006004 -0.002240 -0.002081 -0.000032 12 C 0.419033 0.267682 -0.009563 -0.000011 -0.001101 -0.000815 13 H 0.454422 -0.066636 -0.001886 0.000366 -0.000107 -0.000092 14 H -0.066636 0.429796 0.003489 0.000052 0.000193 -0.000142 15 C -0.001886 0.003489 6.619459 0.430520 0.442872 0.445354 16 H 0.000366 0.000052 0.430520 0.377514 -0.006719 -0.009178 17 H -0.000107 0.000193 0.442872 -0.006719 0.362530 0.018540 18 H -0.000092 -0.000142 0.445354 -0.009178 0.018540 0.351489 19 O -0.001533 -0.012294 0.090399 0.017502 0.001895 0.002637 20 H 0.000339 0.000407 -0.016127 0.007421 -0.004840 -0.005897 21 O 0.007604 -0.009948 -0.000165 0.000044 0.000079 -0.000088 22 O -0.003863 0.016567 -0.004233 -0.000596 0.000169 0.000048 19 20 21 22 1 C 0.071903 -0.016783 0.002543 -0.007213 2 H 0.002567 0.000313 0.000586 0.002753 3 H 0.003541 0.006323 -0.001201 0.010753 4 H 0.006286 -0.002655 0.000218 -0.001821 5 C -0.660789 0.079942 -0.011058 0.052576 6 C 0.061229 -0.032285 0.043470 -0.190416 7 H 0.012485 -0.000062 0.010898 -0.035127 8 H 0.048721 -0.007171 -0.015849 -0.053200 9 C 0.015107 0.005807 0.049660 0.009430 10 H 0.017023 -0.002068 0.002077 0.001259 11 H 0.001989 0.000235 -0.025581 0.006191 12 C -0.019590 -0.000440 -0.057512 -0.012775 13 H -0.001533 0.000339 0.007604 -0.003863 14 H -0.012294 0.000407 -0.009948 0.016567 15 C 0.090399 -0.016127 -0.000165 -0.004233 16 H 0.017502 0.007421 0.000044 -0.000596 17 H 0.001895 -0.004840 0.000079 0.000169 18 H 0.002637 -0.005897 -0.000088 0.000048 19 O 8.898217 0.161011 0.008449 -0.004635 20 H 0.161011 0.739776 -0.001082 0.003386 21 O 0.008449 -0.001082 8.635819 -0.227152 22 O -0.004635 0.003386 -0.227152 8.954880 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015649 0.000300 0.000537 0.000617 0.000757 0.007215 2 H 0.000300 0.006371 -0.000159 -0.002015 -0.004909 -0.006334 3 H 0.000537 -0.000159 -0.000736 -0.000114 -0.001258 0.002857 4 H 0.000617 -0.002015 -0.000114 0.004365 0.006057 0.002150 5 C 0.000757 -0.004909 -0.001258 0.006057 0.042705 -0.051045 6 C 0.007215 -0.006334 0.002857 0.002150 -0.051045 0.979530 7 H -0.001302 -0.001076 -0.000776 0.000608 -0.007047 0.054985 8 H -0.000687 0.002995 0.001781 -0.001761 0.012911 -0.079441 9 C 0.001242 0.000699 -0.000007 -0.000137 0.019795 -0.129109 10 H -0.000018 0.000023 0.000078 -0.000039 0.005719 -0.006143 11 H 0.000009 0.000063 -0.000057 0.000011 -0.002258 -0.006278 12 C -0.000873 -0.000120 0.000269 0.000008 0.000058 0.043644 13 H 0.000132 0.000013 -0.000054 0.000010 -0.001236 -0.004135 14 H -0.000168 -0.000001 -0.000150 0.000007 -0.001177 -0.006839 15 C -0.004197 0.000953 0.000409 -0.004758 -0.027437 0.005158 16 H 0.000719 -0.000126 0.000168 0.000160 0.013568 -0.010612 17 H -0.001011 -0.000871 0.000108 -0.000201 0.004551 -0.003798 18 H -0.000603 0.000672 -0.000211 -0.001740 -0.024885 0.005646 19 O -0.002061 0.001314 0.000063 -0.001939 -0.010187 -0.001252 20 H 0.001394 -0.000064 -0.000049 0.000856 0.003758 0.000084 21 O 0.000073 -0.000048 0.000140 0.000008 0.002916 0.024113 22 O 0.000267 0.000293 -0.001198 -0.000137 -0.006028 -0.139042 7 8 9 10 11 12 1 C -0.001302 -0.000687 0.001242 -0.000018 0.000009 -0.000873 2 H -0.001076 0.002995 0.000699 0.000023 0.000063 -0.000120 3 H -0.000776 0.001781 -0.000007 0.000078 -0.000057 0.000269 4 H 0.000608 -0.001761 -0.000137 -0.000039 0.000011 0.000008 5 C -0.007047 0.012911 0.019795 0.005719 -0.002258 0.000058 6 C 0.054985 -0.079441 -0.129109 -0.006143 -0.006278 0.043644 7 H -0.040969 0.008676 0.003512 0.001255 -0.002818 -0.000838 8 H 0.008676 -0.102295 0.016014 -0.002395 0.004360 -0.006030 9 C 0.003512 0.016014 0.037677 0.012073 0.010070 -0.023957 10 H 0.001255 -0.002395 0.012073 0.013579 -0.000105 -0.001195 11 H -0.002818 0.004360 0.010070 -0.000105 0.000712 -0.004354 12 C -0.000838 -0.006030 -0.023957 -0.001195 -0.004354 0.065907 13 H -0.000374 0.000188 0.002147 -0.000058 0.000243 -0.001714 14 H -0.000656 0.003235 0.004387 -0.000456 -0.000220 -0.002894 15 C 0.000053 0.001028 -0.007132 -0.002278 0.000773 0.000156 16 H 0.000686 -0.000700 0.001954 -0.000147 0.000160 0.000062 17 H 0.000311 -0.000006 -0.000676 -0.000168 -0.000084 0.000053 18 H -0.000813 0.001090 -0.001410 -0.000035 -0.000024 -0.000040 19 O -0.002467 0.004318 0.001490 -0.000367 0.000027 -0.001877 20 H 0.000468 -0.000980 0.000761 0.000083 0.000008 0.000429 21 O 0.000283 -0.003307 -0.004467 0.000374 -0.000881 -0.013689 22 O -0.002910 -0.004996 0.021190 0.000641 0.001271 -0.006054 13 14 15 16 17 18 1 C 0.000132 -0.000168 -0.004197 0.000719 -0.001011 -0.000603 2 H 0.000013 -0.000001 0.000953 -0.000126 -0.000871 0.000672 3 H -0.000054 -0.000150 0.000409 0.000168 0.000108 -0.000211 4 H 0.000010 0.000007 -0.004758 0.000160 -0.000201 -0.001740 5 C -0.001236 -0.001177 -0.027437 0.013568 0.004551 -0.024885 6 C -0.004135 -0.006839 0.005158 -0.010612 -0.003798 0.005646 7 H -0.000374 -0.000656 0.000053 0.000686 0.000311 -0.000813 8 H 0.000188 0.003235 0.001028 -0.000700 -0.000006 0.001090 9 C 0.002147 0.004387 -0.007132 0.001954 -0.000676 -0.001410 10 H -0.000058 -0.000456 -0.002278 -0.000147 -0.000168 -0.000035 11 H 0.000243 -0.000220 0.000773 0.000160 -0.000084 -0.000024 12 C -0.001714 -0.002894 0.000156 0.000062 0.000053 -0.000040 13 H -0.002920 0.001538 0.000234 0.000013 0.000027 0.000008 14 H 0.001538 -0.001731 0.000379 0.000081 0.000052 -0.000041 15 C 0.000234 0.000379 0.057275 -0.009080 0.000531 0.018827 16 H 0.000013 0.000081 -0.009080 0.003035 0.000881 -0.004570 17 H 0.000027 0.000052 0.000531 0.000881 0.001610 -0.000943 18 H 0.000008 -0.000041 0.018827 -0.004570 -0.000943 0.016581 19 O 0.000163 0.000535 0.004475 -0.001117 -0.000349 0.002667 20 H -0.000072 -0.000092 -0.003759 0.000338 -0.000161 -0.000938 21 O 0.000604 -0.001725 -0.001118 -0.000024 -0.000114 -0.000065 22 O 0.002230 0.003100 0.004326 0.000110 0.000401 0.000247 19 20 21 22 1 C -0.002061 0.001394 0.000073 0.000267 2 H 0.001314 -0.000064 -0.000048 0.000293 3 H 0.000063 -0.000049 0.000140 -0.001198 4 H -0.001939 0.000856 0.000008 -0.000137 5 C -0.010187 0.003758 0.002916 -0.006028 6 C -0.001252 0.000084 0.024113 -0.139042 7 H -0.002467 0.000468 0.000283 -0.002910 8 H 0.004318 -0.000980 -0.003307 -0.004996 9 C 0.001490 0.000761 -0.004467 0.021190 10 H -0.000367 0.000083 0.000374 0.000641 11 H 0.000027 0.000008 -0.000881 0.001271 12 C -0.001877 0.000429 -0.013689 -0.006054 13 H 0.000163 -0.000072 0.000604 0.002230 14 H 0.000535 -0.000092 -0.001725 0.003100 15 C 0.004475 -0.003759 -0.001118 0.004326 16 H -0.001117 0.000338 -0.000024 0.000110 17 H -0.000349 -0.000161 -0.000114 0.000401 18 H 0.002667 -0.000938 -0.000065 0.000247 19 O 0.005394 -0.001453 -0.000560 0.002411 20 H -0.001453 0.000075 0.000175 -0.000932 21 O -0.000560 0.000175 0.084190 -0.031375 22 O 0.002411 -0.000932 -0.031375 0.494240 Mulliken charges and spin densities: 1 2 1 C -1.502038 0.017990 2 H 0.259736 -0.002028 3 H 0.244295 0.001641 4 H 0.284217 0.002015 5 C 2.106377 -0.024671 6 C -0.690656 0.681354 7 H 0.391149 0.008790 8 H 0.596438 -0.146002 9 C -0.486496 -0.033886 10 H 0.271494 0.020418 11 H 0.201084 0.000626 12 C -0.178419 0.046950 13 H 0.271959 -0.003013 14 H 0.338525 -0.002837 15 C -1.375064 0.034816 16 H 0.267452 -0.004440 17 H 0.284944 0.000143 18 H 0.281463 0.009419 19 O -0.722121 -0.000773 20 H 0.084449 -0.000071 21 O -0.411810 0.055502 22 O -0.516978 0.338056 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.713790 0.019619 5 C 2.106377 -0.024671 6 C -0.299507 0.690145 9 C -0.013917 -0.012842 12 C 0.432065 0.041100 15 C -0.541205 0.039938 19 O -0.637672 -0.000844 21 O -0.411810 0.055502 22 O 0.079459 0.192054 APT charges: 1 1 C -2.401280 2 H 0.641839 3 H 0.364686 4 H 0.857934 5 C 1.266502 6 C -0.795076 7 H 0.649706 8 H 0.531095 9 C -1.054069 10 H 0.559499 11 H 0.659763 12 C -1.017344 13 H 0.871127 14 H 0.467323 15 C -2.435397 16 H 0.477780 17 H 0.667985 18 H 0.872455 19 O -1.022212 20 H 0.656317 21 O -0.425911 22 O -0.392721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.536821 5 C 1.266502 6 C -0.145371 9 C 0.165192 12 C 0.321105 15 C -0.417178 19 O -0.365895 21 O -0.425911 22 O 0.138374 Electronic spatial extent (au): = 1389.7706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7711 Y= -2.1487 Z= -0.1849 Tot= 4.3442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2295 YY= -57.3338 ZZ= -54.2125 XY= 7.0584 XZ= 0.1968 YZ= 0.4800 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9709 YY= -1.0752 ZZ= 2.0461 XY= 7.0584 XZ= 0.1968 YZ= 0.4800 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2500 YYY= -1.2890 ZZZ= 7.0328 XYY= -1.9514 XXY= -11.3956 XXZ= 14.5347 XZZ= 3.4382 YZZ= 2.1150 YYZ= 1.8058 XYZ= 0.5425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1170.5911 YYYY= -418.8567 ZZZZ= -203.1661 XXXY= 26.3344 XXXZ= 16.4327 YYYX= 1.2475 YYYZ= -1.1058 ZZZX= 19.7886 ZZZY= -0.6044 XXYY= -264.6388 XXZZ= -210.8856 YYZZ= -110.0285 XXYZ= 0.0457 YYXZ= 1.1766 ZZXY= 1.4937 N-N= 5.062273314152D+02 E-N=-2.092692324252D+03 KE= 4.589432915641D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.706 -1.613 101.891 -3.645 0.006 92.790 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01277 14.35449 5.12204 4.78814 2 H(1) -0.00022 -0.99192 -0.35394 -0.33087 3 H(1) -0.00030 -1.34719 -0.48071 -0.44937 4 H(1) 0.00010 0.45295 0.16163 0.15109 5 C(13) -0.01417 -15.93141 -5.68472 -5.31415 6 C(13) 0.07753 87.15726 31.09988 29.07253 7 H(1) -0.00443 -19.80570 -7.06717 -6.60647 8 H(1) -0.02487 -111.18142 -39.67229 -37.08613 9 C(13) -0.00315 -3.53772 -1.26235 -1.18006 10 H(1) 0.01324 59.19104 21.12083 19.74401 11 H(1) 0.00144 6.42111 2.29121 2.14185 12 C(13) 0.00787 8.84537 3.15625 2.95050 13 H(1) -0.00042 -1.89811 -0.67729 -0.63314 14 H(1) 0.00023 1.03991 0.37106 0.34688 15 C(13) 0.02934 32.98938 11.77143 11.00407 16 H(1) -0.00047 -2.09968 -0.74922 -0.70038 17 H(1) -0.00008 -0.37156 -0.13258 -0.12394 18 H(1) 0.00334 14.91805 5.32313 4.97613 19 O(17) 0.00005 -0.02799 -0.00999 -0.00934 20 H(1) -0.00033 -1.48962 -0.53153 -0.49688 21 O(17) 0.01760 -10.66973 -3.80723 -3.55904 22 O(17) 0.02703 -16.38659 -5.84714 -5.46598 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004924 0.006855 -0.011779 2 Atom 0.003301 0.000366 -0.003667 3 Atom 0.000998 0.003666 -0.004663 4 Atom 0.003061 -0.000984 -0.002077 5 Atom 0.011697 -0.006791 -0.004906 6 Atom -0.039305 0.347636 -0.308331 7 Atom -0.031363 -0.015015 0.046378 8 Atom 0.078092 0.009077 -0.087169 9 Atom -0.011588 0.030603 -0.019015 10 Atom -0.005042 0.006527 -0.001485 11 Atom -0.000989 0.005864 -0.004875 12 Atom 0.028900 -0.007924 -0.020977 13 Atom 0.001635 0.003284 -0.004919 14 Atom -0.003490 -0.002830 0.006320 15 Atom 0.024423 -0.001458 -0.022965 16 Atom 0.001747 0.004241 -0.005988 17 Atom 0.005347 -0.005342 -0.000005 18 Atom 0.004311 -0.002599 -0.001711 19 Atom -0.002898 -0.008140 0.011038 20 Atom 0.000235 -0.002885 0.002650 21 Atom 0.095176 -0.144474 0.049298 22 Atom 0.534814 -0.189747 -0.345066 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.016235 0.001463 0.000675 2 Atom 0.005680 -0.002238 -0.001877 3 Atom 0.004855 0.002569 0.004646 4 Atom 0.002529 0.002423 0.001104 5 Atom -0.011375 0.015686 -0.005823 6 Atom -0.490955 -0.145173 0.213438 7 Atom -0.018835 -0.014525 -0.010603 8 Atom -0.141802 -0.068447 0.050308 9 Atom -0.012884 -0.008302 0.008899 10 Atom 0.000998 0.001548 -0.006121 11 Atom 0.005731 0.003245 0.003806 12 Atom -0.030013 -0.034829 0.012666 13 Atom 0.005629 -0.003097 -0.002326 14 Atom 0.000290 -0.002644 -0.004310 15 Atom -0.031967 -0.003762 0.002269 16 Atom -0.005113 0.001294 -0.001149 17 Atom -0.002634 -0.005095 0.001211 18 Atom -0.000752 0.003474 0.001109 19 Atom -0.001501 0.004679 0.000942 20 Atom -0.000469 0.003501 0.000032 21 Atom -0.152225 -0.266712 0.085531 22 Atom -0.892642 -0.774518 0.536363 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0121 -1.618 -0.577 -0.540 -0.2727 0.2005 0.9410 1 C(13) Bbb -0.0102 -1.363 -0.486 -0.455 0.6748 -0.6572 0.3357 Bcc 0.0222 2.982 1.064 0.995 0.6857 0.7265 0.0439 Baa -0.0044 -2.351 -0.839 -0.784 0.0038 0.3622 0.9321 2 H(1) Bbb -0.0040 -2.134 -0.761 -0.712 -0.6415 0.7159 -0.2756 Bcc 0.0084 4.485 1.600 1.496 0.7671 0.5969 -0.2350 Baa -0.0068 -3.609 -1.288 -1.204 -0.0681 -0.3794 0.9227 3 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 0.8329 -0.5308 -0.1568 Bcc 0.0093 4.985 1.779 1.663 0.5493 0.7578 0.3521 Baa -0.0030 -1.626 -0.580 -0.542 -0.3337 -0.0927 0.9381 4 H(1) Bbb -0.0022 -1.172 -0.418 -0.391 -0.4116 0.9096 -0.0565 Bcc 0.0052 2.798 0.999 0.933 0.8481 0.4050 0.3417 Baa -0.0146 -1.958 -0.699 -0.653 -0.5753 -0.2602 0.7754 5 C(13) Bbb -0.0115 -1.543 -0.551 -0.515 0.1571 0.8953 0.4170 Bcc 0.0261 3.501 1.249 1.168 0.8027 -0.3617 0.4742 Baa -0.3735 -50.126 -17.886 -16.720 0.8184 0.5724 -0.0516 6 C(13) Bbb -0.3716 -49.862 -17.792 -16.632 0.1777 -0.1666 0.9699 Bcc 0.7451 99.987 35.678 33.352 -0.5466 0.8029 0.2380 Baa -0.0472 -25.168 -8.980 -8.395 0.8190 0.5419 0.1886 7 H(1) Bbb -0.0027 -1.425 -0.509 -0.475 -0.5543 0.8322 0.0157 Bcc 0.0498 26.593 9.489 8.870 -0.1484 -0.1174 0.9819 Baa -0.1119 -59.690 -21.299 -19.910 0.3703 0.0483 0.9277 8 H(1) Bbb -0.1016 -54.224 -19.349 -18.087 0.5368 0.8039 -0.2561 Bcc 0.2135 113.914 40.647 37.998 0.7581 -0.5928 -0.2718 Baa -0.0244 -3.274 -1.168 -1.092 0.5359 -0.0111 0.8442 9 C(13) Bbb -0.0120 -1.605 -0.573 -0.535 0.7945 0.3450 -0.4998 Bcc 0.0364 4.879 1.741 1.628 -0.2857 0.9385 0.1937 Baa -0.0068 -3.607 -1.287 -1.203 0.7306 -0.3302 -0.5976 10 H(1) Bbb -0.0031 -1.642 -0.586 -0.548 0.6827 0.3409 0.6463 Bcc 0.0098 5.249 1.873 1.751 0.0097 0.8802 -0.4745 Baa -0.0068 -3.602 -1.285 -1.201 -0.4316 -0.0751 0.8989 11 H(1) Bbb -0.0039 -2.092 -0.747 -0.698 0.7594 -0.5681 0.3171 Bcc 0.0107 5.694 2.032 1.899 0.4869 0.8195 0.3022 Baa -0.0392 -5.259 -1.877 -1.754 0.4957 0.1279 0.8590 12 C(13) Bbb -0.0227 -3.050 -1.088 -1.017 0.3107 0.8975 -0.3129 Bcc 0.0619 8.309 2.965 2.772 0.8110 -0.4220 -0.4052 Baa -0.0062 -3.282 -1.171 -1.095 0.3600 0.0152 0.9328 13 H(1) Bbb -0.0030 -1.610 -0.574 -0.537 -0.6748 0.6947 0.2491 Bcc 0.0092 4.892 1.746 1.632 0.6443 0.7191 -0.2603 Baa -0.0050 -2.681 -0.957 -0.894 0.5619 0.7213 0.4050 14 H(1) Bbb -0.0036 -1.896 -0.676 -0.632 0.8005 -0.5975 -0.0465 Bcc 0.0086 4.576 1.633 1.526 -0.2085 -0.3503 0.9131 Baa -0.0234 -3.137 -1.119 -1.046 0.3309 0.3939 0.8575 15 C(13) Bbb -0.0229 -3.069 -1.095 -1.024 0.4533 0.7307 -0.5105 Bcc 0.0462 6.206 2.214 2.070 0.8277 -0.5576 -0.0633 Baa -0.0062 -3.315 -1.183 -1.106 -0.1328 0.0439 0.9902 16 H(1) Bbb -0.0022 -1.198 -0.427 -0.400 0.7764 0.6256 0.0764 Bcc 0.0085 4.513 1.610 1.505 -0.6161 0.7789 -0.1172 Baa -0.0060 -3.178 -1.134 -1.060 0.2243 0.9745 -0.0063 17 H(1) Bbb -0.0030 -1.627 -0.581 -0.543 0.4910 -0.1074 0.8645 Bcc 0.0090 4.805 1.714 1.603 0.8418 -0.1970 -0.5025 Baa -0.0043 -2.303 -0.822 -0.768 -0.3410 -0.6107 0.7146 18 H(1) Bbb -0.0016 -0.846 -0.302 -0.282 -0.2322 0.7914 0.5655 Bcc 0.0059 3.150 1.124 1.051 0.9109 -0.0269 0.4117 Baa -0.0088 0.637 0.227 0.212 0.3353 0.9340 -0.1234 19 O(17) Bbb -0.0037 0.266 0.095 0.089 0.8967 -0.3565 -0.2624 Bcc 0.0125 -0.903 -0.322 -0.301 0.2891 0.0227 0.9570 Baa -0.0031 -1.647 -0.588 -0.549 0.3710 0.8993 -0.2315 20 H(1) Bbb -0.0021 -1.103 -0.394 -0.368 0.7240 -0.4363 -0.5343 Bcc 0.0052 2.750 0.981 0.917 0.5815 -0.0306 0.8129 Baa -0.2350 17.005 6.068 5.672 0.6203 0.6891 0.3746 21 O(17) Bbb -0.1589 11.496 4.102 3.835 0.3203 -0.6585 0.6810 Bcc 0.3939 -28.501 -10.170 -9.507 0.7160 -0.3024 -0.6292 Baa -0.8094 58.567 20.898 19.536 0.0246 -0.6338 0.7731 22 O(17) Bbb -0.7842 56.747 20.249 18.929 0.6668 0.5866 0.4596 Bcc 1.5936 -115.315 -41.147 -38.465 0.7448 -0.5042 -0.4371 --------------------------------------------------------------------------------- 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 -0.000484239 -0.000800186 -0.000271384 2 1 -0.000892146 -0.001533657 0.003472229 3 1 0.001957281 -0.002855833 -0.001343117 4 1 -0.003435495 -0.001297492 -0.001739890 5 6 -0.000189365 -0.000750304 0.005533088 6 6 0.001546792 -0.004184172 0.000238749 7 1 -0.000626024 0.000012125 0.003787434 8 1 -0.010089723 0.005087603 0.004568037 9 6 -0.000379822 0.000993823 0.000751670 10 1 -0.001262855 0.003229551 -0.001986988 11 1 0.001646077 0.002133354 0.003253459 12 6 -0.001349302 0.005721009 -0.005013038 13 1 0.003239879 0.002121102 -0.000323080 14 1 -0.000430762 -0.000976198 -0.002796904 15 6 -0.000887636 0.000683835 0.000058041 16 1 0.000545734 0.003572575 -0.000201546 17 1 -0.001474874 -0.000136142 0.003598908 18 1 -0.003793430 0.000094969 -0.001780947 19 8 0.010948676 0.004018792 -0.001805875 20 1 -0.009371912 -0.002038720 -0.007881633 21 8 0.013610161 0.004142531 0.004627961 22 8 0.001172986 -0.017238565 -0.004745175 ------------------------------------------------------------------- Cartesian Forces: Max 0.017238565 RMS 0.004378881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015033711 RMS 0.003429242 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21644 0.00179 0.00245 0.00289 0.00342 Eigenvalues --- 0.00588 0.01265 0.02491 0.03040 0.04063 Eigenvalues --- 0.04309 0.04384 0.04407 0.04433 0.04548 Eigenvalues --- 0.04606 0.04840 0.06512 0.07015 0.07282 Eigenvalues --- 0.07582 0.09193 0.09761 0.10440 0.11572 Eigenvalues --- 0.11848 0.12036 0.12209 0.13391 0.14127 Eigenvalues --- 0.14228 0.16103 0.17028 0.18883 0.19302 Eigenvalues --- 0.20366 0.22334 0.23865 0.24985 0.25522 Eigenvalues --- 0.26812 0.28263 0.29412 0.31661 0.32370 Eigenvalues --- 0.32460 0.32525 0.32988 0.33075 0.33128 Eigenvalues --- 0.33449 0.33558 0.33603 0.33682 0.34088 Eigenvalues --- 0.34971 0.48074 0.50079 0.68554 1.33038 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93226 0.16038 0.14500 0.12075 0.08349 D32 A26 D36 A16 D46 1 0.06967 -0.06244 0.06023 -0.05970 0.05519 RFO step: Lambda0=3.064669853D-04 Lambda=-3.31211381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03106357 RMS(Int)= 0.00015258 Iteration 2 RMS(Cart)= 0.00037021 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07185 -0.00384 0.00000 -0.01148 -0.01148 2.06037 R2 2.06841 -0.00364 0.00000 -0.01054 -0.01054 2.05788 R3 2.07531 -0.00398 0.00000 -0.01143 -0.01143 2.06388 R4 2.90631 -0.00704 0.00000 -0.02050 -0.02050 2.88581 R5 2.87492 -0.00732 0.00000 -0.01401 -0.01401 2.86091 R6 2.91998 -0.00717 0.00000 -0.02237 -0.02237 2.89761 R7 2.72295 -0.00998 0.00000 -0.03031 -0.03031 2.69264 R8 2.06504 -0.00381 0.00000 -0.01068 -0.01068 2.05436 R9 2.86594 -0.00811 0.00000 -0.02100 -0.02100 2.84494 R10 2.19981 -0.01219 0.00000 0.02004 0.02004 2.21985 R11 2.07609 -0.00392 0.00000 -0.01160 -0.01160 2.06449 R12 2.06959 -0.00420 0.00000 -0.01223 -0.01223 2.05735 R13 2.93303 -0.00712 0.00000 -0.01843 -0.01843 2.91460 R14 2.06932 -0.00382 0.00000 -0.01118 -0.01118 2.05814 R15 2.06771 -0.00294 0.00000 -0.00774 -0.00774 2.05997 R16 2.69256 -0.01029 0.00000 -0.02866 -0.02866 2.66390 R17 2.06898 -0.00357 0.00000 -0.01028 -0.01028 2.05870 R18 2.07133 -0.00382 0.00000 -0.01141 -0.01141 2.05992 R19 2.07591 -0.00411 0.00000 -0.01176 -0.01176 2.06416 R20 1.83346 -0.01237 0.00000 -0.02465 -0.02465 1.80881 R21 2.68638 -0.01503 0.00000 -0.06590 -0.06590 2.62048 A1 1.89543 0.00068 0.00000 0.00278 0.00277 1.89820 A2 1.87840 0.00081 0.00000 0.00401 0.00400 1.88240 A3 1.93862 -0.00067 0.00000 -0.00314 -0.00315 1.93547 A4 1.89302 0.00085 0.00000 0.00388 0.00388 1.89690 A5 1.92645 -0.00072 0.00000 -0.00417 -0.00418 1.92227 A6 1.93048 -0.00085 0.00000 -0.00289 -0.00290 1.92759 A7 1.93662 -0.00046 0.00000 -0.00784 -0.00785 1.92877 A8 1.92712 0.00058 0.00000 0.00069 0.00066 1.92778 A9 1.91972 -0.00008 0.00000 0.00191 0.00192 1.92164 A10 1.91742 -0.00041 0.00000 -0.00351 -0.00353 1.91389 A11 1.85458 0.00032 0.00000 0.00554 0.00555 1.86013 A12 1.90690 0.00005 0.00000 0.00352 0.00352 1.91042 A13 1.96414 0.00080 0.00000 -0.00231 -0.00237 1.96177 A14 2.08815 -0.00139 0.00000 -0.01041 -0.01046 2.07768 A15 2.01090 0.00067 0.00000 0.00081 0.00073 2.01163 A16 1.93432 0.00073 0.00000 0.00060 0.00059 1.93490 A17 1.92208 0.00052 0.00000 0.00375 0.00376 1.92584 A18 1.95276 -0.00323 0.00000 -0.01135 -0.01136 1.94140 A19 1.89439 -0.00017 0.00000 0.00180 0.00179 1.89618 A20 1.87169 0.00091 0.00000 0.00147 0.00145 1.87314 A21 1.88661 0.00133 0.00000 0.00406 0.00407 1.89068 A22 1.94204 -0.00021 0.00000 -0.00186 -0.00187 1.94017 A23 1.93633 -0.00029 0.00000 -0.00791 -0.00793 1.92840 A24 1.90417 -0.00119 0.00000 -0.00341 -0.00342 1.90075 A25 1.92992 0.00018 0.00000 -0.00085 -0.00089 1.92902 A26 1.83204 0.00122 0.00000 0.01206 0.01206 1.84410 A27 1.91639 0.00034 0.00000 0.00308 0.00305 1.91944 A28 1.93129 -0.00053 0.00000 -0.00217 -0.00217 1.92912 A29 1.94184 -0.00071 0.00000 -0.00361 -0.00362 1.93822 A30 1.92331 -0.00090 0.00000 -0.00275 -0.00275 1.92055 A31 1.89658 0.00064 0.00000 0.00230 0.00229 1.89887 A32 1.88818 0.00075 0.00000 0.00262 0.00262 1.89079 A33 1.88106 0.00085 0.00000 0.00400 0.00400 1.88506 A34 1.89698 -0.00185 0.00000 -0.00117 -0.00117 1.89581 A35 1.87040 -0.00322 0.00000 0.00563 0.00563 1.87603 A36 1.74917 -0.00036 0.00000 0.00612 0.00612 1.75529 D1 -1.01231 0.00018 0.00000 0.00143 0.00142 -1.01088 D2 1.11799 -0.00027 0.00000 -0.00788 -0.00788 1.11011 D3 -3.05933 0.00012 0.00000 -0.00181 -0.00181 -3.06114 D4 1.09110 0.00011 0.00000 0.00007 0.00007 1.09117 D5 -3.06179 -0.00033 0.00000 -0.00923 -0.00923 -3.07102 D6 -0.95592 0.00005 0.00000 -0.00317 -0.00317 -0.95908 D7 -3.09700 0.00015 0.00000 0.00034 0.00034 -3.09666 D8 -0.96671 -0.00029 0.00000 -0.00896 -0.00896 -0.97566 D9 1.13916 0.00009 0.00000 -0.00289 -0.00289 1.13627 D10 1.11100 -0.00021 0.00000 -0.00864 -0.00864 1.10236 D11 -2.72747 0.00023 0.00000 -0.02422 -0.02419 -2.75166 D12 -1.02495 -0.00035 0.00000 -0.00186 -0.00189 -1.02683 D13 1.41977 0.00009 0.00000 -0.01744 -0.01744 1.40233 D14 -3.08575 -0.00038 0.00000 -0.00732 -0.00734 -3.09308 D15 -0.64103 0.00006 0.00000 -0.02290 -0.02289 -0.66392 D16 3.12754 0.00028 0.00000 0.00822 0.00822 3.13576 D17 -1.04539 0.00026 0.00000 0.00722 0.00723 -1.03816 D18 1.04001 0.00027 0.00000 0.00811 0.00811 1.04812 D19 -1.01408 -0.00019 0.00000 -0.00356 -0.00356 -1.01764 D20 1.09617 -0.00022 0.00000 -0.00455 -0.00455 1.09162 D21 -3.10161 -0.00021 0.00000 -0.00367 -0.00367 -3.10528 D22 1.01403 -0.00001 0.00000 0.00314 0.00314 1.01716 D23 3.12428 -0.00004 0.00000 0.00215 0.00215 3.12642 D24 -1.07350 -0.00003 0.00000 0.00303 0.00303 -1.07047 D25 -0.98383 -0.00037 0.00000 -0.00742 -0.00741 -0.99125 D26 -3.08127 0.00004 0.00000 -0.00234 -0.00234 -3.08361 D27 1.13417 0.00033 0.00000 -0.00311 -0.00312 1.13105 D28 -0.39231 -0.00026 0.00000 -0.00911 -0.00912 -0.40143 D29 -2.48873 -0.00086 0.00000 -0.01420 -0.01420 -2.50294 D30 1.69578 -0.00077 0.00000 -0.01440 -0.01439 1.68139 D31 2.03476 0.00021 0.00000 -0.02642 -0.02643 2.00834 D32 -0.06166 -0.00039 0.00000 -0.03151 -0.03152 -0.09317 D33 -2.16033 -0.00030 0.00000 -0.03171 -0.03170 -2.19203 D34 2.92158 0.00002 0.00000 0.00248 0.00247 2.92406 D35 -1.20506 -0.00010 0.00000 -0.00565 -0.00565 -1.21071 D36 0.90837 -0.00064 0.00000 -0.00907 -0.00907 0.89930 D37 -1.23708 -0.00046 0.00000 -0.00275 -0.00276 -1.23984 D38 0.91946 -0.00058 0.00000 -0.01088 -0.01088 0.90858 D39 3.03289 -0.00112 0.00000 -0.01431 -0.01430 3.01859 D40 0.80233 0.00051 0.00000 0.00222 0.00221 0.80454 D41 2.95887 0.00038 0.00000 -0.00591 -0.00591 2.95296 D42 -1.21089 -0.00015 0.00000 -0.00934 -0.00933 -1.22021 D43 -1.22908 0.00022 0.00000 0.00137 0.00138 -1.22770 D44 2.97125 0.00039 0.00000 -0.00135 -0.00133 2.96992 D45 0.89647 -0.00068 0.00000 -0.00864 -0.00867 0.88780 D46 0.88997 -0.00053 0.00000 0.00536 0.00536 0.89533 Item Value Threshold Converged? Maximum Force 0.015034 0.000450 NO RMS Force 0.003429 0.000300 NO Maximum Displacement 0.096732 0.001800 NO RMS Displacement 0.030967 0.001200 NO Predicted change in Energy=-1.528669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845031 1.502662 -0.119291 2 1 0 2.032350 1.747283 -1.165153 3 1 0 1.103326 2.195673 0.275035 4 1 0 2.779256 1.640560 0.429357 5 6 0 1.349783 0.065175 0.023562 6 6 0 0.088807 -0.144518 -0.787579 7 1 0 0.254794 -0.010320 -1.853540 8 1 0 -0.741052 0.891137 -0.501745 9 6 0 -0.838455 -1.271731 -0.418746 10 1 0 -0.305689 -2.048510 0.134685 11 1 0 -1.269246 -1.715923 -1.314508 12 6 0 -1.990516 -0.776307 0.479096 13 1 0 -2.772721 -1.529128 0.566282 14 1 0 -1.614658 -0.499799 1.464273 15 6 0 2.429283 -0.921715 -0.436745 16 1 0 2.079437 -1.947873 -0.329825 17 1 0 2.698769 -0.749278 -1.478800 18 1 0 3.329911 -0.800831 0.169377 19 8 0 1.009290 -0.202874 1.380951 20 1 0 1.774858 -0.028255 1.928316 21 8 0 -2.600603 0.337108 -0.133511 22 8 0 -1.706506 1.394580 -0.060896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090301 0.000000 3 H 1.088983 1.771519 0.000000 4 H 1.092157 1.764007 1.772205 0.000000 5 C 1.527104 2.169891 2.159399 2.165618 0.000000 6 C 2.498826 2.738399 2.763130 3.450500 1.513929 7 H 2.797426 2.592827 3.180762 3.782848 2.174446 8 H 2.684783 2.977390 2.388918 3.717681 2.308625 9 C 3.871437 4.232386 4.034196 4.721075 2.602180 10 H 4.159438 4.643711 4.474160 4.817982 2.687117 11 H 4.635359 4.787132 4.843173 5.540524 3.438321 12 C 4.501465 5.025486 4.294900 5.347378 3.474651 13 H 5.566453 6.068068 5.383559 6.394539 4.453245 14 H 4.299647 5.026322 4.008402 4.995865 3.344062 15 C 2.513907 2.794939 3.461632 2.727245 1.533347 16 H 3.464890 3.788690 4.299724 3.734027 2.170170 17 H 2.765568 2.602942 3.780755 3.059226 2.177197 18 H 2.755771 3.155554 3.734686 2.516187 2.166134 19 O 2.420338 3.366364 2.642899 2.727005 1.424882 20 H 2.557601 3.576085 2.851342 2.457770 1.953844 21 O 4.595909 4.951477 4.164163 5.564053 3.962848 22 O 3.553661 3.914438 2.941046 4.519172 3.333970 6 7 8 9 10 6 C 0.000000 7 H 1.087122 0.000000 8 H 1.357552 1.905698 0.000000 9 C 1.505477 2.201133 2.166651 0.000000 10 H 2.152065 2.901965 3.039096 1.092479 0.000000 11 H 2.142726 2.349965 2.781426 1.088704 1.771784 12 C 2.515394 3.327062 2.302950 1.542339 2.139103 13 H 3.455204 4.162712 3.335573 2.185846 2.557788 14 H 2.845848 3.839573 2.561858 2.178103 2.424811 15 C 2.490972 2.750700 3.652626 3.286479 3.012685 16 H 2.724745 3.066781 4.005582 2.996526 2.432020 17 H 2.766843 2.580602 3.934205 3.729427 3.649398 18 H 3.442567 3.764764 4.459361 4.235908 3.843891 19 O 2.356526 3.326902 2.793761 2.792047 2.586256 20 H 3.198808 4.075948 3.616667 3.726170 3.409871 21 O 2.809394 3.351492 1.974962 2.403100 3.321104 22 O 2.473872 3.005664 1.174693 2.826797 3.722285 11 12 13 14 15 11 H 0.000000 12 C 2.149446 0.000000 13 H 2.415098 1.089122 0.000000 14 H 3.052849 1.090092 1.790815 0.000000 15 C 3.883343 4.516030 5.332529 4.488356 0.000000 16 H 3.498154 4.311779 4.951948 4.354542 1.089416 17 H 4.087364 5.081681 5.893025 5.227769 1.090062 18 H 4.918492 5.329491 6.158740 5.120170 1.092304 19 O 3.840123 3.184495 4.089774 2.642009 2.416015 20 H 4.757173 4.103397 4.978779 3.453478 2.611523 21 O 2.717020 1.409676 2.000543 2.055581 5.193875 22 O 3.382006 2.254995 3.174624 2.433772 4.755127 16 17 18 19 20 16 H 0.000000 17 H 1.772103 0.000000 18 H 1.768784 1.765640 0.000000 19 O 2.667769 3.366165 2.685283 0.000000 20 H 2.979413 3.603044 2.471625 0.957181 0.000000 21 O 5.211761 5.574350 6.046292 3.951772 4.850699 22 O 5.057438 5.100297 5.498941 3.465015 4.254565 21 22 21 O 0.000000 22 O 1.386697 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847122 1.493032 -0.136309 2 1 0 2.039308 1.722588 -1.184701 3 1 0 1.106390 2.194000 0.245584 4 1 0 2.779729 1.635181 0.414004 5 6 0 1.346212 0.059393 0.024360 6 6 0 0.087606 -0.157005 -0.788698 7 1 0 0.258142 -0.038063 -1.855752 8 1 0 -0.739643 0.885390 -0.520333 9 6 0 -0.845071 -1.275777 -0.408006 10 1 0 -0.317196 -2.046737 0.158103 11 1 0 -1.274016 -1.730729 -1.299241 12 6 0 -1.998782 -0.764011 0.478479 13 1 0 -2.783993 -1.512810 0.572972 14 1 0 -1.625708 -0.475302 1.461212 15 6 0 2.423939 -0.937517 -0.418164 16 1 0 2.070031 -1.960874 -0.298511 17 1 0 2.698019 -0.780374 -1.461438 18 1 0 3.322669 -0.811472 0.189722 19 8 0 0.999580 -0.188766 1.383975 20 1 0 1.763668 -0.009326 1.931849 21 8 0 -2.602551 0.343010 -0.151723 22 8 0 -1.704975 1.398235 -0.090183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7305674 1.0673838 0.9427375 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8689245673 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.8539150168 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006056 0.000954 0.001751 Ang= 0.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001909561 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000031763 0.000101581 -0.000089328 2 1 0.000012483 0.000002169 -0.000020893 3 1 -0.000024532 0.000016331 -0.000008507 4 1 0.000018136 0.000009521 0.000033595 5 6 0.000125326 -0.000110799 -0.000280936 6 6 0.000255962 -0.000113304 -0.000216506 7 1 0.000139734 -0.000078871 -0.000014843 8 1 0.000003558 0.000221436 -0.000135673 9 6 0.000010398 -0.000250587 0.000050790 10 1 0.000026276 -0.000043746 -0.000057064 11 1 -0.000064868 -0.000005800 -0.000019989 12 6 0.000070058 -0.000439676 0.000266080 13 1 -0.000012615 -0.000030275 0.000018068 14 1 -0.000007489 -0.000010899 -0.000016922 15 6 0.000116964 -0.000057364 -0.000014255 16 1 -0.000013410 -0.000014161 -0.000005818 17 1 0.000005110 0.000010853 -0.000021587 18 1 0.000038936 -0.000018250 0.000027009 19 8 -0.000472766 -0.000086336 0.000139603 20 1 0.000401974 0.000059435 0.000297579 21 8 -0.000866616 -0.000619156 -0.000251169 22 8 0.000205617 0.001457898 0.000320767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457898 RMS 0.000266510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301050 RMS 0.000451238 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.21202 0.00164 0.00245 0.00258 0.00330 Eigenvalues --- 0.00527 0.01142 0.02393 0.03039 0.04052 Eigenvalues --- 0.04307 0.04384 0.04403 0.04433 0.04547 Eigenvalues --- 0.04598 0.04832 0.06510 0.07015 0.07280 Eigenvalues --- 0.07592 0.09189 0.09759 0.10439 0.11571 Eigenvalues --- 0.11848 0.12036 0.12205 0.13390 0.14128 Eigenvalues --- 0.14228 0.16104 0.17028 0.18879 0.19306 Eigenvalues --- 0.20431 0.22362 0.24148 0.24972 0.25538 Eigenvalues --- 0.26825 0.28354 0.29511 0.31737 0.32370 Eigenvalues --- 0.32460 0.32521 0.32988 0.33076 0.33125 Eigenvalues --- 0.33460 0.33556 0.33593 0.33682 0.34100 Eigenvalues --- 0.35232 0.48077 0.50205 0.68556 1.34572 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93606 -0.14858 -0.14264 -0.11730 -0.08194 D32 A26 A16 D36 D46 1 -0.06527 0.05979 0.05894 -0.05822 -0.05578 RFO step: Lambda0=7.017593602D-06 Lambda=-3.43954521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01363064 RMS(Int)= 0.00007766 Iteration 2 RMS(Cart)= 0.00010084 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06037 0.00002 0.00000 -0.00001 -0.00001 2.06036 R2 2.05788 0.00002 0.00000 -0.00004 -0.00004 2.05784 R3 2.06388 0.00003 0.00000 -0.00005 -0.00005 2.06383 R4 2.88581 0.00014 0.00000 0.00039 0.00039 2.88620 R5 2.86091 0.00022 0.00000 0.00072 0.00072 2.86163 R6 2.89761 0.00016 0.00000 0.00032 0.00032 2.89793 R7 2.69264 0.00044 0.00000 0.00108 0.00108 2.69372 R8 2.05436 0.00003 0.00000 0.00008 0.00008 2.05444 R9 2.84494 0.00022 0.00000 0.00090 0.00090 2.84584 R10 2.21985 -0.00004 0.00000 0.00516 0.00516 2.22501 R11 2.06449 0.00001 0.00000 0.00017 0.00017 2.06466 R12 2.05735 0.00004 0.00000 0.00006 0.00006 2.05742 R13 2.91460 0.00076 0.00000 -0.00030 -0.00030 2.91430 R14 2.05814 0.00003 0.00000 0.00002 0.00002 2.05816 R15 2.05997 -0.00002 0.00000 -0.00033 -0.00033 2.05964 R16 2.66390 0.00115 0.00000 0.00186 0.00186 2.66576 R17 2.05870 0.00002 0.00000 -0.00005 -0.00005 2.05864 R18 2.05992 0.00002 0.00000 -0.00005 -0.00005 2.05987 R19 2.06416 0.00004 0.00000 0.00010 0.00010 2.06426 R20 1.80881 0.00050 0.00000 0.00106 0.00106 1.80987 R21 2.62048 0.00143 0.00000 0.00398 0.00398 2.62446 A1 1.89820 0.00000 0.00000 0.00035 0.00035 1.89854 A2 1.88240 0.00000 0.00000 0.00040 0.00040 1.88280 A3 1.93547 0.00000 0.00000 -0.00005 -0.00005 1.93542 A4 1.89690 0.00000 0.00000 -0.00044 -0.00044 1.89646 A5 1.92227 0.00000 0.00000 0.00002 0.00002 1.92229 A6 1.92759 0.00000 0.00000 -0.00027 -0.00027 1.92731 A7 1.92877 -0.00005 0.00000 -0.00096 -0.00096 1.92781 A8 1.92778 -0.00002 0.00000 -0.00049 -0.00049 1.92729 A9 1.92164 0.00002 0.00000 0.00023 0.00023 1.92187 A10 1.91389 0.00005 0.00000 0.00046 0.00046 1.91435 A11 1.86013 0.00001 0.00000 0.00038 0.00038 1.86051 A12 1.91042 -0.00001 0.00000 0.00042 0.00042 1.91084 A13 1.96177 -0.00004 0.00000 -0.00299 -0.00300 1.95876 A14 2.07768 -0.00005 0.00000 -0.00118 -0.00119 2.07649 A15 2.01163 0.00002 0.00000 -0.00070 -0.00071 2.01092 A16 1.93490 -0.00057 0.00000 -0.00002 -0.00002 1.93488 A17 1.92584 -0.00033 0.00000 -0.00002 -0.00003 1.92581 A18 1.94140 0.00158 0.00000 0.00023 0.00023 1.94163 A19 1.89618 0.00019 0.00000 -0.00040 -0.00040 1.89578 A20 1.87314 -0.00042 0.00000 0.00133 0.00133 1.87447 A21 1.89068 -0.00048 0.00000 -0.00111 -0.00111 1.88956 A22 1.94017 -0.00077 0.00000 0.00005 0.00005 1.94022 A23 1.92840 -0.00013 0.00000 0.00058 0.00058 1.92898 A24 1.90075 0.00202 0.00000 -0.00081 -0.00081 1.89994 A25 1.92902 0.00018 0.00000 0.00019 0.00019 1.92921 A26 1.84410 -0.00074 0.00000 -0.00061 -0.00061 1.84349 A27 1.91944 -0.00056 0.00000 0.00054 0.00054 1.91998 A28 1.92912 -0.00001 0.00000 0.00061 0.00061 1.92972 A29 1.93822 -0.00001 0.00000 -0.00027 -0.00027 1.93794 A30 1.92055 0.00003 0.00000 -0.00004 -0.00004 1.92051 A31 1.89887 0.00000 0.00000 -0.00004 -0.00004 1.89882 A32 1.89079 -0.00001 0.00000 -0.00008 -0.00008 1.89071 A33 1.88506 0.00000 0.00000 -0.00018 -0.00018 1.88488 A34 1.89581 0.00003 0.00000 -0.00020 -0.00020 1.89561 A35 1.87603 0.00230 0.00000 0.00105 0.00105 1.87707 A36 1.75529 0.00039 0.00000 -0.00066 -0.00066 1.75463 D1 -1.01088 -0.00002 0.00000 -0.00773 -0.00773 -1.01861 D2 1.11011 0.00000 0.00000 -0.00811 -0.00811 1.10200 D3 -3.06114 -0.00001 0.00000 -0.00775 -0.00775 -3.06889 D4 1.09117 -0.00002 0.00000 -0.00731 -0.00731 1.08386 D5 -3.07102 0.00000 0.00000 -0.00770 -0.00770 -3.07872 D6 -0.95908 -0.00001 0.00000 -0.00734 -0.00734 -0.96642 D7 -3.09666 -0.00002 0.00000 -0.00802 -0.00802 -3.10468 D8 -0.97566 0.00000 0.00000 -0.00840 -0.00840 -0.98407 D9 1.13627 -0.00001 0.00000 -0.00804 -0.00804 1.12823 D10 1.10236 0.00000 0.00000 -0.00917 -0.00917 1.09319 D11 -2.75166 -0.00010 0.00000 -0.01585 -0.01584 -2.76751 D12 -1.02683 0.00002 0.00000 -0.00823 -0.00824 -1.03507 D13 1.40233 -0.00008 0.00000 -0.01491 -0.01491 1.38742 D14 -3.09308 0.00000 0.00000 -0.00920 -0.00920 -3.10228 D15 -0.66392 -0.00010 0.00000 -0.01587 -0.01587 -0.67979 D16 3.13576 0.00003 0.00000 0.00302 0.00302 3.13879 D17 -1.03816 0.00002 0.00000 0.00319 0.00319 -1.03497 D18 1.04812 0.00003 0.00000 0.00277 0.00277 1.05089 D19 -1.01764 -0.00002 0.00000 0.00181 0.00181 -1.01583 D20 1.09162 -0.00003 0.00000 0.00198 0.00198 1.09360 D21 -3.10528 -0.00002 0.00000 0.00155 0.00155 -3.10373 D22 1.01716 0.00002 0.00000 0.00278 0.00278 1.01994 D23 3.12642 0.00001 0.00000 0.00294 0.00294 3.12937 D24 -1.07047 0.00002 0.00000 0.00252 0.00252 -1.06796 D25 -0.99125 -0.00003 0.00000 -0.02151 -0.02151 -1.01275 D26 -3.08361 0.00002 0.00000 -0.02071 -0.02071 -3.10432 D27 1.13105 -0.00004 0.00000 -0.02169 -0.02169 1.10936 D28 -0.40143 -0.00013 0.00000 -0.01124 -0.01124 -0.41267 D29 -2.50294 0.00022 0.00000 -0.01071 -0.01071 -2.51364 D30 1.68139 0.00000 0.00000 -0.00944 -0.00944 1.67195 D31 2.00834 -0.00025 0.00000 -0.01900 -0.01900 1.98934 D32 -0.09317 0.00010 0.00000 -0.01846 -0.01846 -0.11164 D33 -2.19203 -0.00012 0.00000 -0.01719 -0.01719 -2.20922 D34 2.92406 0.00027 0.00000 0.00571 0.00571 2.92976 D35 -1.21071 -0.00012 0.00000 0.00639 0.00639 -1.20432 D36 0.89930 0.00040 0.00000 0.00691 0.00691 0.90621 D37 -1.23984 0.00025 0.00000 0.00668 0.00668 -1.23316 D38 0.90858 -0.00014 0.00000 0.00736 0.00736 0.91594 D39 3.01859 0.00038 0.00000 0.00788 0.00788 3.02647 D40 0.80454 0.00000 0.00000 0.00633 0.00633 0.81087 D41 2.95296 -0.00039 0.00000 0.00702 0.00702 2.95997 D42 -1.22021 0.00013 0.00000 0.00753 0.00753 -1.21268 D43 -1.22770 -0.00083 0.00000 -0.00109 -0.00109 -1.22879 D44 2.96992 -0.00056 0.00000 -0.00039 -0.00039 2.96953 D45 0.88780 -0.00006 0.00000 -0.00055 -0.00055 0.88725 D46 0.89533 0.00041 0.00000 0.00082 0.00082 0.89615 Item Value Threshold Converged? Maximum Force 0.002301 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.045611 0.001800 NO RMS Displacement 0.013649 0.001200 NO Predicted change in Energy=-1.377060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850710 1.504592 -0.127961 2 1 0 2.049932 1.738091 -1.174163 3 1 0 1.108603 2.204933 0.252357 4 1 0 2.779731 1.643118 0.429247 5 6 0 1.346917 0.070760 0.023682 6 6 0 0.086969 -0.136366 -0.790421 7 1 0 0.258454 -0.000682 -1.855365 8 1 0 -0.747994 0.897467 -0.499322 9 6 0 -0.837464 -1.268786 -0.428567 10 1 0 -0.300110 -2.052567 0.110549 11 1 0 -1.274993 -1.701842 -1.326553 12 6 0 -1.983768 -0.785068 0.482657 13 1 0 -2.762150 -1.541756 0.570716 14 1 0 -1.601244 -0.513752 1.466518 15 6 0 2.422622 -0.924945 -0.426996 16 1 0 2.066630 -1.948641 -0.317097 17 1 0 2.697881 -0.758763 -1.468529 18 1 0 3.321282 -0.806434 0.182607 19 8 0 1.000660 -0.186064 1.382384 20 1 0 1.771572 -0.030354 1.928939 21 8 0 -2.604308 0.330173 -0.118281 22 8 0 -1.714483 1.394002 -0.045806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090298 0.000000 3 H 1.088963 1.771722 0.000000 4 H 1.092132 1.764243 1.771890 0.000000 5 C 1.527310 2.170035 2.159578 2.165583 0.000000 6 C 2.498475 2.741180 2.759130 3.450380 1.514310 7 H 2.790170 2.587809 3.167014 3.778673 2.172710 8 H 2.694396 2.998407 2.391953 3.723316 2.312062 9 C 3.874051 4.234888 4.039500 4.722196 2.602006 10 H 4.163688 4.641365 4.486746 4.821315 2.688636 11 H 4.635500 4.786594 4.841217 5.541876 3.440882 12 C 4.507618 5.038067 4.307656 5.346949 3.469376 13 H 5.571971 6.079320 5.396459 6.393425 4.447909 14 H 4.304888 5.037368 4.026004 4.992090 3.333930 15 C 2.513793 2.790863 3.461834 2.730499 1.533518 16 H 3.465143 3.785081 4.300497 3.737149 2.170737 17 H 2.763621 2.596299 3.777664 3.062236 2.177132 18 H 2.756787 3.151470 3.737532 2.520796 2.166297 19 O 2.421165 3.367384 2.646786 2.723870 1.425456 20 H 2.567715 3.582475 2.871753 2.462919 1.954626 21 O 4.607227 4.975849 4.175861 5.568797 3.962276 22 O 3.567853 3.944921 2.952342 4.526113 3.335861 6 7 8 9 10 6 C 0.000000 7 H 1.087162 0.000000 8 H 1.360409 1.912710 0.000000 9 C 1.505952 2.201108 2.169254 0.000000 10 H 2.152535 2.896040 3.045528 1.092570 0.000000 11 H 2.143151 2.350542 2.778210 1.088737 1.771629 12 C 2.515849 3.333042 2.307020 1.542182 2.140029 13 H 3.456197 4.169512 3.339403 2.185748 2.556232 14 H 2.843635 3.841435 2.565950 2.178252 2.428899 15 C 2.491828 2.752839 3.657761 3.278169 2.995623 16 H 2.725332 3.070882 4.006950 2.984693 2.407310 17 H 2.768406 2.583628 3.944175 3.720257 3.627033 18 H 3.443335 3.766096 4.464002 4.228768 3.830473 19 O 2.357622 3.326898 2.787946 2.798309 2.606416 20 H 3.200632 4.075704 3.620154 3.728085 3.418736 21 O 2.812900 3.364868 1.978110 2.403057 3.322520 22 O 2.478247 3.018630 1.177423 2.829507 3.728772 11 12 13 14 15 11 H 0.000000 12 C 2.148507 0.000000 13 H 2.415966 1.089133 0.000000 14 H 3.052744 1.089917 1.790798 0.000000 15 C 3.883958 4.501479 5.315802 4.466091 0.000000 16 H 3.499480 4.289433 4.926549 4.323597 1.089387 17 H 4.085742 5.072047 5.880777 5.211239 1.090035 18 H 4.919865 5.313572 6.139990 5.095621 1.092360 19 O 3.848964 3.174134 4.081109 2.623807 2.416976 20 H 4.761687 4.094375 4.968274 3.438516 2.602804 21 O 2.712210 1.410659 2.000937 2.056681 5.190439 22 O 3.379012 2.258348 3.177481 2.437103 4.757989 16 17 18 19 20 16 H 0.000000 17 H 1.772029 0.000000 18 H 1.768755 1.765546 0.000000 19 O 2.670432 3.366935 2.685072 0.000000 20 H 2.968428 3.596028 2.460402 0.957744 0.000000 21 O 5.200980 5.578724 6.041112 3.938819 4.844525 22 O 5.054076 5.111506 5.500275 3.450846 4.252175 21 22 21 O 0.000000 22 O 1.388804 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858708 1.488089 -0.150434 2 1 0 2.065720 1.700854 -1.199542 3 1 0 1.118578 2.199819 0.212178 4 1 0 2.785144 1.631422 0.409856 5 6 0 1.345278 0.060369 0.024722 6 6 0 0.089076 -0.154360 -0.793190 7 1 0 0.267870 -0.039575 -1.859388 8 1 0 -0.741333 0.889689 -0.526558 9 6 0 -0.844426 -1.274295 -0.416079 10 1 0 -0.315150 -2.051090 0.140847 11 1 0 -1.279104 -1.721390 -1.308553 12 6 0 -1.993293 -0.766836 0.478859 13 1 0 -2.776792 -1.517087 0.576145 14 1 0 -1.615126 -0.479522 1.459858 15 6 0 2.417624 -0.949973 -0.400672 16 1 0 2.054741 -1.969298 -0.273962 17 1 0 2.700232 -0.804880 -1.443388 18 1 0 3.313258 -0.825494 0.212186 19 8 0 0.989190 -0.169014 1.385792 20 1 0 1.757691 -0.007755 1.934130 21 8 0 -2.603356 0.340699 -0.146559 22 8 0 -1.707526 1.400358 -0.088363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7274585 1.0678505 0.9431072 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.7440277956 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.7290092833 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002414 0.000478 0.000636 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001914576 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000006511 -0.000008415 0.000075643 2 1 -0.000009807 0.000021950 -0.000024090 3 1 -0.000006426 0.000021562 0.000023557 4 1 0.000032635 0.000006283 -0.000007210 5 6 -0.000043914 0.000046162 -0.000075615 6 6 0.000033612 -0.000036832 0.000061712 7 1 -0.000123761 0.000087351 -0.000033830 8 1 0.000049429 -0.000118652 0.000025661 9 6 -0.000075443 0.000123793 0.000049421 10 1 -0.000036579 -0.000010329 0.000046187 11 1 0.000043964 -0.000034354 -0.000040550 12 6 0.000036442 0.000053856 -0.000023268 13 1 -0.000032870 -0.000002688 -0.000008674 14 1 -0.000029157 0.000033025 -0.000001850 15 6 -0.000001349 0.000016388 0.000026468 16 1 0.000016884 -0.000020223 0.000013290 17 1 0.000007830 -0.000007886 -0.000026080 18 1 0.000026985 0.000010133 -0.000001754 19 8 0.000088301 -0.000057159 0.000023546 20 1 -0.000047819 0.000019419 -0.000031716 21 8 0.000136758 0.000156657 0.000010146 22 8 -0.000059203 -0.000300043 -0.000080994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300043 RMS 0.000063774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685957 RMS 0.000133505 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.21396 0.00116 0.00245 0.00286 0.00339 Eigenvalues --- 0.00610 0.01292 0.02480 0.03039 0.04066 Eigenvalues --- 0.04309 0.04384 0.04404 0.04433 0.04547 Eigenvalues --- 0.04600 0.04839 0.06514 0.07015 0.07279 Eigenvalues --- 0.07595 0.09193 0.09759 0.10439 0.11571 Eigenvalues --- 0.11848 0.12036 0.12206 0.13390 0.14128 Eigenvalues --- 0.14228 0.16104 0.17028 0.18884 0.19305 Eigenvalues --- 0.20431 0.22364 0.24126 0.24974 0.25537 Eigenvalues --- 0.26823 0.28354 0.29515 0.31736 0.32370 Eigenvalues --- 0.32460 0.32521 0.32988 0.33078 0.33126 Eigenvalues --- 0.33463 0.33556 0.33595 0.33682 0.34102 Eigenvalues --- 0.35257 0.48076 0.50198 0.68555 1.34785 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93442 0.15066 0.14388 0.11810 0.08209 D32 A26 A16 D36 D46 1 0.07288 -0.06024 -0.05922 0.05601 0.05545 RFO step: Lambda0=7.606326035D-07 Lambda=-9.41608200D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762947 RMS(Int)= 0.00002385 Iteration 2 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 0.00003 0.00000 0.00007 0.00007 2.06043 R2 2.05784 0.00003 0.00000 0.00008 0.00008 2.05792 R3 2.06383 0.00003 0.00000 0.00010 0.00010 2.06393 R4 2.88620 0.00003 0.00000 0.00006 0.00006 2.88626 R5 2.86163 0.00005 0.00000 -0.00012 -0.00012 2.86151 R6 2.89793 0.00003 0.00000 0.00004 0.00004 2.89797 R7 2.69372 -0.00001 0.00000 0.00017 0.00017 2.69389 R8 2.05444 0.00002 0.00000 0.00005 0.00005 2.05449 R9 2.84584 0.00004 0.00000 0.00008 0.00008 2.84592 R10 2.22501 0.00008 0.00000 -0.00036 -0.00036 2.22464 R11 2.06466 0.00001 0.00000 -0.00009 -0.00009 2.06457 R12 2.05742 0.00003 0.00000 0.00008 0.00008 2.05749 R13 2.91430 -0.00018 0.00000 0.00019 0.00019 2.91450 R14 2.05816 0.00002 0.00000 0.00006 0.00006 2.05822 R15 2.05964 0.00000 0.00000 0.00011 0.00011 2.05976 R16 2.66576 -0.00024 0.00000 -0.00025 -0.00025 2.66551 R17 2.05864 0.00002 0.00000 0.00007 0.00007 2.05871 R18 2.05987 0.00003 0.00000 0.00010 0.00010 2.05996 R19 2.06426 0.00002 0.00000 0.00001 0.00001 2.06427 R20 1.80987 -0.00005 0.00000 -0.00010 -0.00010 1.80977 R21 2.62446 -0.00033 0.00000 -0.00047 -0.00047 2.62399 A1 1.89854 -0.00001 0.00000 -0.00022 -0.00022 1.89832 A2 1.88280 -0.00001 0.00000 -0.00018 -0.00018 1.88262 A3 1.93542 0.00001 0.00000 0.00003 0.00003 1.93545 A4 1.89646 -0.00001 0.00000 0.00026 0.00026 1.89672 A5 1.92229 0.00001 0.00000 -0.00006 -0.00006 1.92223 A6 1.92731 0.00001 0.00000 0.00018 0.00018 1.92749 A7 1.92781 0.00001 0.00000 0.00035 0.00035 1.92816 A8 1.92729 0.00000 0.00000 0.00025 0.00025 1.92755 A9 1.92187 -0.00002 0.00000 -0.00023 -0.00023 1.92164 A10 1.91435 0.00001 0.00000 0.00011 0.00011 1.91445 A11 1.86051 0.00002 0.00000 -0.00019 -0.00019 1.86033 A12 1.91084 -0.00002 0.00000 -0.00031 -0.00031 1.91053 A13 1.95876 -0.00006 0.00000 0.00114 0.00114 1.95990 A14 2.07649 0.00017 0.00000 0.00069 0.00069 2.07719 A15 2.01092 -0.00004 0.00000 0.00004 0.00004 2.01096 A16 1.93488 0.00017 0.00000 0.00004 0.00004 1.93493 A17 1.92581 0.00008 0.00000 -0.00013 -0.00013 1.92568 A18 1.94163 -0.00043 0.00000 0.00011 0.00011 1.94174 A19 1.89578 -0.00006 0.00000 0.00008 0.00008 1.89586 A20 1.87447 0.00014 0.00000 -0.00052 -0.00052 1.87395 A21 1.88956 0.00010 0.00000 0.00042 0.00042 1.88998 A22 1.94022 0.00024 0.00000 0.00004 0.00004 1.94026 A23 1.92898 0.00009 0.00000 -0.00003 -0.00003 1.92896 A24 1.89994 -0.00065 0.00000 0.00042 0.00042 1.90036 A25 1.92921 -0.00006 0.00000 -0.00008 -0.00008 1.92914 A26 1.84349 0.00021 0.00000 0.00013 0.00013 1.84362 A27 1.91998 0.00017 0.00000 -0.00047 -0.00047 1.91951 A28 1.92972 0.00002 0.00000 -0.00030 -0.00030 1.92943 A29 1.93794 0.00001 0.00000 0.00011 0.00011 1.93805 A30 1.92051 0.00000 0.00000 0.00006 0.00006 1.92057 A31 1.89882 -0.00001 0.00000 0.00001 0.00001 1.89884 A32 1.89071 -0.00001 0.00000 0.00002 0.00002 1.89073 A33 1.88488 -0.00001 0.00000 0.00011 0.00011 1.88499 A34 1.89561 -0.00001 0.00000 -0.00004 -0.00004 1.89557 A35 1.87707 -0.00069 0.00000 -0.00052 -0.00052 1.87655 A36 1.75463 -0.00016 0.00000 -0.00028 -0.00028 1.75435 D1 -1.01861 0.00001 0.00000 0.00423 0.00423 -1.01438 D2 1.10200 0.00003 0.00000 0.00476 0.00476 1.10677 D3 -3.06889 -0.00001 0.00000 0.00439 0.00439 -3.06450 D4 1.08386 0.00001 0.00000 0.00393 0.00393 1.08779 D5 -3.07872 0.00003 0.00000 0.00446 0.00446 -3.07425 D6 -0.96642 -0.00001 0.00000 0.00409 0.00409 -0.96234 D7 -3.10468 0.00001 0.00000 0.00433 0.00433 -3.10035 D8 -0.98407 0.00003 0.00000 0.00486 0.00486 -0.97921 D9 1.12823 -0.00001 0.00000 0.00448 0.00448 1.13271 D10 1.09319 0.00002 0.00000 0.00524 0.00524 1.09843 D11 -2.76751 0.00010 0.00000 0.00767 0.00767 -2.75983 D12 -1.03507 0.00001 0.00000 0.00463 0.00463 -1.03044 D13 1.38742 0.00009 0.00000 0.00706 0.00706 1.39448 D14 -3.10228 0.00002 0.00000 0.00504 0.00504 -3.09724 D15 -0.67979 0.00009 0.00000 0.00748 0.00748 -0.67231 D16 3.13879 -0.00003 0.00000 -0.00184 -0.00184 3.13694 D17 -1.03497 -0.00002 0.00000 -0.00196 -0.00196 -1.03693 D18 1.05089 -0.00003 0.00000 -0.00171 -0.00171 1.04918 D19 -1.01583 -0.00001 0.00000 -0.00117 -0.00117 -1.01700 D20 1.09360 -0.00001 0.00000 -0.00128 -0.00128 1.09231 D21 -3.10373 -0.00001 0.00000 -0.00104 -0.00104 -3.10477 D22 1.01994 0.00001 0.00000 -0.00151 -0.00151 1.01843 D23 3.12937 0.00001 0.00000 -0.00162 -0.00162 3.12774 D24 -1.06796 0.00001 0.00000 -0.00138 -0.00138 -1.06934 D25 -1.01275 0.00003 0.00000 0.01134 0.01134 -1.00141 D26 -3.10432 0.00002 0.00000 0.01116 0.01116 -3.09316 D27 1.10936 0.00000 0.00000 0.01130 0.01130 1.12067 D28 -0.41267 0.00007 0.00000 0.00763 0.00763 -0.40504 D29 -2.51364 -0.00002 0.00000 0.00758 0.00758 -2.50606 D30 1.67195 0.00008 0.00000 0.00707 0.00707 1.67902 D31 1.98934 0.00015 0.00000 0.01057 0.01057 1.99991 D32 -0.11164 0.00006 0.00000 0.01052 0.01052 -0.10112 D33 -2.20922 0.00016 0.00000 0.01001 0.01001 -2.19921 D34 2.92976 -0.00011 0.00000 -0.00318 -0.00318 2.92659 D35 -1.20432 0.00004 0.00000 -0.00327 -0.00327 -1.20759 D36 0.90621 -0.00011 0.00000 -0.00361 -0.00361 0.90260 D37 -1.23316 -0.00007 0.00000 -0.00340 -0.00340 -1.23656 D38 0.91594 0.00008 0.00000 -0.00349 -0.00349 0.91245 D39 3.02647 -0.00007 0.00000 -0.00383 -0.00383 3.02264 D40 0.81087 -0.00001 0.00000 -0.00336 -0.00336 0.80751 D41 2.95997 0.00014 0.00000 -0.00345 -0.00345 2.95652 D42 -1.21268 -0.00001 0.00000 -0.00379 -0.00379 -1.21647 D43 -1.22879 0.00023 0.00000 -0.00030 -0.00030 -1.22909 D44 2.96953 0.00017 0.00000 -0.00063 -0.00063 2.96890 D45 0.88725 0.00004 0.00000 -0.00037 -0.00037 0.88688 D46 0.89615 -0.00016 0.00000 -0.00015 -0.00015 0.89600 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.026261 0.001800 NO RMS Displacement 0.007625 0.001200 NO Predicted change in Energy=-4.334394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848520 1.503664 -0.123415 2 1 0 2.040636 1.743206 -1.169616 3 1 0 1.106978 2.200208 0.265008 4 1 0 2.780795 1.641610 0.428579 5 6 0 1.349041 0.067827 0.023769 6 6 0 0.087833 -0.140110 -0.788054 7 1 0 0.256311 -0.005314 -1.853619 8 1 0 -0.744854 0.894960 -0.500128 9 6 0 -0.837987 -1.270330 -0.422707 10 1 0 -0.303040 -2.050113 0.124446 11 1 0 -1.271034 -1.709719 -1.319839 12 6 0 -1.988512 -0.780929 0.480300 13 1 0 -2.768600 -1.536016 0.567374 14 1 0 -1.610849 -0.506120 1.465134 15 6 0 2.426520 -0.923448 -0.432480 16 1 0 2.073776 -1.948440 -0.323810 17 1 0 2.698138 -0.754111 -1.474515 18 1 0 3.326617 -0.803682 0.174764 19 8 0 1.006494 -0.194910 1.382374 20 1 0 1.775286 -0.029258 1.928897 21 8 0 -2.603978 0.333003 -0.127926 22 8 0 -1.712642 1.395138 -0.053941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090333 0.000000 3 H 1.089004 1.771641 0.000000 4 H 1.092183 1.764195 1.772132 0.000000 5 C 1.527341 2.170108 2.159593 2.165776 0.000000 6 C 2.498751 2.739692 2.761284 3.450619 1.514246 7 H 2.793877 2.590174 3.174357 3.780715 2.173475 8 H 2.690357 2.987757 2.391315 3.721584 2.311497 9 C 3.873234 4.233881 4.037385 4.722253 2.602518 10 H 4.161727 4.642918 4.480306 4.819892 2.687969 11 H 4.635609 4.786691 4.842955 5.541271 3.439439 12 C 4.506290 5.032644 4.302974 5.349547 3.473912 13 H 5.570874 6.074470 5.391744 6.396277 4.452279 14 H 4.304643 5.033360 4.018843 4.997372 3.341840 15 C 2.514056 2.793443 3.461923 2.728820 1.533541 16 H 3.465244 3.787444 4.300312 3.735562 2.170571 17 H 2.764936 2.600359 3.779647 3.060732 2.177268 18 H 2.756361 3.154004 3.736080 2.518292 2.166363 19 O 2.421066 3.367254 2.644843 2.725927 1.425545 20 H 2.562654 3.579500 2.861063 2.460448 1.954642 21 O 4.603825 4.964497 4.172775 5.569375 3.964807 22 O 3.563493 3.931028 2.949598 4.525987 3.337919 6 7 8 9 10 6 C 0.000000 7 H 1.087191 0.000000 8 H 1.359280 1.909127 0.000000 9 C 1.505994 2.201196 2.168675 0.000000 10 H 2.152568 2.899451 3.042820 1.092523 0.000000 11 H 2.143125 2.350042 2.780853 1.088778 1.771677 12 C 2.516064 3.329863 2.305759 1.542285 2.139691 13 H 3.456146 4.165855 3.338376 2.185891 2.557239 14 H 2.845406 3.840731 2.564220 2.178366 2.427287 15 C 2.491888 2.751801 3.656337 3.282899 3.005002 16 H 2.725720 3.069076 4.007579 2.991317 2.420852 17 H 2.768017 2.582040 3.939932 3.725179 3.639143 18 H 3.443409 3.765435 4.462930 4.233043 3.838037 19 O 2.357477 3.327217 2.792643 2.795882 2.595966 20 H 3.200251 4.076185 3.620145 3.728203 3.414577 21 O 2.811664 3.357638 1.977542 2.403394 3.322237 22 O 2.477422 3.012787 1.177231 2.829440 3.726735 11 12 13 14 15 11 H 0.000000 12 C 2.148936 0.000000 13 H 2.415461 1.089163 0.000000 14 H 3.052900 1.089976 1.790823 0.000000 15 C 3.882979 4.510652 5.325807 4.480563 0.000000 16 H 3.498116 4.302541 4.940942 4.342473 1.089424 17 H 4.085515 5.078061 5.887776 5.222107 1.090086 18 H 4.918651 5.323951 6.151595 5.111963 1.092366 19 O 3.844962 3.182328 4.088291 2.637079 2.416803 20 H 4.760073 4.102391 4.977044 3.450852 2.607640 21 O 2.714795 1.410526 2.000944 2.056277 5.193971 22 O 3.381959 2.257606 3.176907 2.435720 4.759390 16 17 18 19 20 16 H 0.000000 17 H 1.772108 0.000000 18 H 1.768800 1.765662 0.000000 19 O 2.669273 3.366924 2.685497 0.000000 20 H 2.974398 3.600039 2.466444 0.957689 0.000000 21 O 5.208142 5.577415 6.046125 3.949077 4.851774 22 O 5.058587 5.108060 5.502840 3.461930 4.257487 21 22 21 O 0.000000 22 O 1.388554 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853517 1.490936 -0.142945 2 1 0 2.051599 1.713125 -1.191859 3 1 0 1.113473 2.196924 0.231015 4 1 0 2.783867 1.633212 0.411194 5 6 0 1.346609 0.059917 0.024389 6 6 0 0.088206 -0.154897 -0.789993 7 1 0 0.262247 -0.037634 -1.856737 8 1 0 -0.740923 0.888417 -0.522254 9 6 0 -0.844605 -1.274936 -0.411322 10 1 0 -0.315873 -2.048500 0.150503 11 1 0 -1.275559 -1.726349 -1.303478 12 6 0 -1.996980 -0.766086 0.478479 13 1 0 -2.781010 -1.516089 0.573717 14 1 0 -1.622590 -0.477597 1.460647 15 6 0 2.421508 -0.943384 -0.411186 16 1 0 2.063444 -1.964896 -0.288113 17 1 0 2.698740 -0.791694 -1.454459 18 1 0 3.319339 -0.818268 0.198330 19 8 0 0.996544 -0.179859 1.385323 20 1 0 1.763569 -0.009209 1.932789 21 8 0 -2.604375 0.340997 -0.150029 22 8 0 -1.708400 1.400020 -0.088522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7282714 1.0665260 0.9420049 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6546000605 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6395902503 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001424 -0.000342 -0.000404 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001918850 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000002734 -0.000001732 0.000002393 2 1 0.000001052 0.000000974 -0.000002748 3 1 -0.000002436 0.000002270 -0.000000194 4 1 0.000001123 0.000002726 0.000000841 5 6 -0.000005431 0.000002825 0.000001593 6 6 -0.000002347 0.000010587 0.000005622 7 1 -0.000002699 0.000001038 -0.000002034 8 1 0.000031883 -0.000036378 -0.000012075 9 6 -0.000006014 0.000002057 -0.000004075 10 1 0.000000764 -0.000003485 0.000003708 11 1 0.000001253 -0.000001041 -0.000002197 12 6 0.000008796 0.000006183 -0.000003910 13 1 -0.000001975 -0.000001394 0.000002676 14 1 0.000004127 0.000006408 0.000005270 15 6 -0.000000409 0.000002448 0.000003466 16 1 -0.000001051 -0.000002104 0.000001015 17 1 0.000001423 0.000000896 -0.000002270 18 1 0.000002930 0.000001032 0.000000837 19 8 -0.000000671 0.000006217 -0.000006046 20 1 -0.000005864 -0.000004176 -0.000005667 21 8 0.000059877 0.000051523 0.000005087 22 8 -0.000081596 -0.000046875 0.000008706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081596 RMS 0.000016721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093664 RMS 0.000016055 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.21309 0.00094 0.00245 0.00297 0.00338 Eigenvalues --- 0.00615 0.01240 0.02456 0.03040 0.04056 Eigenvalues --- 0.04308 0.04384 0.04403 0.04433 0.04547 Eigenvalues --- 0.04596 0.04834 0.06513 0.07015 0.07280 Eigenvalues --- 0.07588 0.09188 0.09758 0.10440 0.11571 Eigenvalues --- 0.11848 0.12036 0.12205 0.13390 0.14128 Eigenvalues --- 0.14228 0.16104 0.17029 0.18881 0.19313 Eigenvalues --- 0.20437 0.22372 0.24223 0.24972 0.25541 Eigenvalues --- 0.26829 0.28387 0.29505 0.31739 0.32370 Eigenvalues --- 0.32460 0.32522 0.32988 0.33074 0.33125 Eigenvalues --- 0.33457 0.33557 0.33594 0.33682 0.34097 Eigenvalues --- 0.35201 0.48078 0.50210 0.68558 1.35158 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93556 0.14706 0.14319 0.11748 0.08229 D32 A26 A16 D36 D46 1 0.06889 -0.05946 -0.05919 0.05607 0.05552 RFO step: Lambda0=3.387454960D-08 Lambda=-8.44324684D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054386 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 0.00000 0.00000 0.00002 0.00002 2.06045 R2 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R3 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R4 2.88626 0.00000 0.00000 0.00002 0.00002 2.88628 R5 2.86151 -0.00001 0.00000 -0.00004 -0.00004 2.86147 R6 2.89797 0.00000 0.00000 0.00001 0.00001 2.89798 R7 2.69389 -0.00001 0.00000 -0.00002 -0.00002 2.69387 R8 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R9 2.84592 0.00000 0.00000 -0.00004 -0.00004 2.84587 R10 2.22464 0.00005 0.00000 -0.00034 -0.00034 2.22430 R11 2.06457 0.00000 0.00000 0.00002 0.00002 2.06459 R12 2.05749 0.00000 0.00000 0.00001 0.00001 2.05750 R13 2.91450 -0.00002 0.00000 -0.00002 -0.00002 2.91448 R14 2.05822 0.00000 0.00000 0.00001 0.00001 2.05823 R15 2.05976 0.00001 0.00000 0.00002 0.00002 2.05977 R16 2.66551 -0.00003 0.00000 -0.00002 -0.00002 2.66548 R17 2.05871 0.00000 0.00000 0.00001 0.00001 2.05873 R18 2.05996 0.00000 0.00000 0.00001 0.00001 2.05997 R19 2.06427 0.00000 0.00000 0.00002 0.00002 2.06430 R20 1.80977 -0.00001 0.00000 -0.00002 -0.00002 1.80976 R21 2.62399 -0.00009 0.00000 -0.00021 -0.00021 2.62378 A1 1.89832 0.00000 0.00000 0.00002 0.00002 1.89834 A2 1.88262 0.00000 0.00000 0.00001 0.00001 1.88263 A3 1.93545 0.00000 0.00000 0.00003 0.00003 1.93547 A4 1.89672 0.00000 0.00000 -0.00004 -0.00004 1.89668 A5 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A6 1.92749 0.00000 0.00000 -0.00003 -0.00003 1.92746 A7 1.92816 0.00001 0.00000 0.00006 0.00006 1.92823 A8 1.92755 0.00000 0.00000 0.00001 0.00001 1.92756 A9 1.92164 0.00000 0.00000 -0.00005 -0.00005 1.92158 A10 1.91445 0.00000 0.00000 0.00001 0.00001 1.91447 A11 1.86033 -0.00001 0.00000 -0.00005 -0.00005 1.86028 A12 1.91053 0.00000 0.00000 0.00001 0.00001 1.91054 A13 1.95990 0.00001 0.00000 0.00014 0.00014 1.96004 A14 2.07719 -0.00002 0.00000 0.00006 0.00006 2.07725 A15 2.01096 0.00001 0.00000 0.00012 0.00012 2.01108 A16 1.93493 0.00002 0.00000 0.00006 0.00006 1.93498 A17 1.92568 0.00001 0.00000 -0.00001 -0.00001 1.92567 A18 1.94174 -0.00004 0.00000 -0.00007 -0.00007 1.94167 A19 1.89586 -0.00001 0.00000 0.00001 0.00001 1.89587 A20 1.87395 0.00001 0.00000 0.00001 0.00001 1.87395 A21 1.88998 0.00002 0.00000 0.00001 0.00001 1.88999 A22 1.94026 0.00002 0.00000 0.00004 0.00004 1.94029 A23 1.92896 0.00000 0.00000 0.00002 0.00002 1.92897 A24 1.90036 -0.00005 0.00000 -0.00008 -0.00008 1.90028 A25 1.92914 0.00000 0.00000 0.00003 0.00003 1.92917 A26 1.84362 0.00002 0.00000 0.00003 0.00003 1.84365 A27 1.91951 0.00001 0.00000 -0.00004 -0.00004 1.91947 A28 1.92943 0.00000 0.00000 0.00001 0.00001 1.92943 A29 1.93805 0.00000 0.00000 0.00000 0.00000 1.93805 A30 1.92057 0.00000 0.00000 0.00003 0.00003 1.92059 A31 1.89884 0.00000 0.00000 0.00000 0.00000 1.89883 A32 1.89073 0.00000 0.00000 0.00002 0.00002 1.89075 A33 1.88499 0.00000 0.00000 -0.00005 -0.00005 1.88494 A34 1.89557 0.00000 0.00000 -0.00001 -0.00001 1.89556 A35 1.87655 -0.00006 0.00000 0.00000 0.00000 1.87655 A36 1.75435 -0.00004 0.00000 0.00004 0.00004 1.75439 D1 -1.01438 0.00000 0.00000 -0.00039 -0.00039 -1.01477 D2 1.10677 0.00000 0.00000 -0.00032 -0.00032 1.10645 D3 -3.06450 0.00000 0.00000 -0.00034 -0.00034 -3.06484 D4 1.08779 0.00000 0.00000 -0.00034 -0.00034 1.08745 D5 -3.07425 0.00000 0.00000 -0.00027 -0.00027 -3.07453 D6 -0.96234 0.00000 0.00000 -0.00029 -0.00029 -0.96262 D7 -3.10035 0.00000 0.00000 -0.00040 -0.00040 -3.10076 D8 -0.97921 0.00000 0.00000 -0.00034 -0.00034 -0.97954 D9 1.13271 0.00000 0.00000 -0.00035 -0.00035 1.13236 D10 1.09843 0.00000 0.00000 -0.00017 -0.00017 1.09825 D11 -2.75983 0.00000 0.00000 0.00030 0.00030 -2.75953 D12 -1.03044 0.00000 0.00000 -0.00024 -0.00024 -1.03068 D13 1.39448 0.00000 0.00000 0.00023 0.00023 1.39471 D14 -3.09724 0.00000 0.00000 -0.00023 -0.00023 -3.09747 D15 -0.67231 0.00000 0.00000 0.00024 0.00024 -0.67207 D16 3.13694 0.00000 0.00000 -0.00009 -0.00009 3.13685 D17 -1.03693 0.00000 0.00000 -0.00009 -0.00009 -1.03702 D18 1.04918 0.00000 0.00000 -0.00013 -0.00013 1.04904 D19 -1.01700 0.00001 0.00000 0.00001 0.00001 -1.01700 D20 1.09231 0.00001 0.00000 0.00000 0.00000 1.09232 D21 -3.10477 0.00001 0.00000 -0.00004 -0.00004 -3.10481 D22 1.01843 0.00000 0.00000 -0.00004 -0.00004 1.01839 D23 3.12774 0.00000 0.00000 -0.00004 -0.00004 3.12770 D24 -1.06934 0.00000 0.00000 -0.00008 -0.00008 -1.06942 D25 -1.00141 0.00000 0.00000 -0.00238 -0.00238 -1.00379 D26 -3.09316 0.00000 0.00000 -0.00240 -0.00240 -3.09555 D27 1.12067 0.00000 0.00000 -0.00239 -0.00239 1.11827 D28 -0.40504 0.00000 0.00000 -0.00064 -0.00064 -0.40568 D29 -2.50606 -0.00001 0.00000 -0.00068 -0.00068 -2.50674 D30 1.67902 -0.00001 0.00000 -0.00064 -0.00064 1.67838 D31 1.99991 0.00001 0.00000 -0.00015 -0.00015 1.99976 D32 -0.10112 0.00000 0.00000 -0.00019 -0.00019 -0.10131 D33 -2.19921 0.00000 0.00000 -0.00015 -0.00015 -2.19937 D34 2.92659 0.00000 0.00000 0.00060 0.00060 2.92719 D35 -1.20759 0.00001 0.00000 0.00068 0.00068 -1.20691 D36 0.90260 -0.00001 0.00000 0.00059 0.00059 0.90319 D37 -1.23656 -0.00001 0.00000 0.00063 0.00063 -1.23593 D38 0.91245 0.00000 0.00000 0.00071 0.00071 0.91316 D39 3.02264 -0.00001 0.00000 0.00062 0.00062 3.02326 D40 0.80751 0.00000 0.00000 0.00065 0.00065 0.80817 D41 2.95652 0.00001 0.00000 0.00073 0.00073 2.95725 D42 -1.21647 0.00000 0.00000 0.00064 0.00064 -1.21583 D43 -1.22909 0.00002 0.00000 -0.00013 -0.00013 -1.22923 D44 2.96890 0.00001 0.00000 -0.00015 -0.00015 2.96874 D45 0.88688 0.00000 0.00000 -0.00019 -0.00019 0.88669 D46 0.89600 -0.00002 0.00000 -0.00030 -0.00030 0.89571 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003505 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-2.527895D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848320 1.503758 -0.123406 2 1 0 2.040950 1.743224 -1.169539 3 1 0 1.106512 2.200257 0.264596 4 1 0 2.780289 1.641870 0.429068 5 6 0 1.348945 0.067867 0.023704 6 6 0 0.087886 -0.140271 -0.788263 7 1 0 0.256302 -0.005350 -1.853822 8 1 0 -0.745096 0.894889 -0.500427 9 6 0 -0.838060 -1.270329 -0.422831 10 1 0 -0.303178 -2.050344 0.124077 11 1 0 -1.271471 -1.709464 -1.319917 12 6 0 -1.988187 -0.780714 0.480552 13 1 0 -2.768197 -1.535813 0.568281 14 1 0 -1.610078 -0.505455 1.465099 15 6 0 2.426605 -0.923330 -0.432297 16 1 0 2.073964 -1.948360 -0.323590 17 1 0 2.698361 -0.754055 -1.474309 18 1 0 3.326636 -0.803399 0.175035 19 8 0 1.006179 -0.194810 1.382257 20 1 0 1.775470 -0.031112 1.928652 21 8 0 -2.603947 0.332952 -0.127837 22 8 0 -1.712755 1.395105 -0.054487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090341 0.000000 3 H 1.089007 1.771665 0.000000 4 H 1.092185 1.764211 1.772111 0.000000 5 C 1.527351 2.170144 2.159604 2.165768 0.000000 6 C 2.498799 2.739961 2.761193 3.450646 1.514226 7 H 2.793970 2.590506 3.174154 3.780930 2.173553 8 H 2.690479 2.988216 2.391171 3.721597 2.311641 9 C 3.873223 4.234121 4.037188 4.722191 2.602528 10 H 4.161951 4.643225 4.480467 4.820086 2.688197 11 H 4.635680 4.787045 4.842665 5.541403 3.439593 12 C 4.505815 5.032595 4.302324 5.348825 3.473507 13 H 5.570427 6.074537 5.391087 6.395526 4.451877 14 H 4.303581 5.032682 4.017705 4.995968 3.340978 15 C 2.514077 2.793343 3.461950 2.728972 1.533545 16 H 3.465272 3.787415 4.300343 3.735658 2.170584 17 H 2.765001 2.600284 3.779647 3.061048 2.177274 18 H 2.756349 3.153753 3.736164 2.518406 2.166395 19 O 2.421024 3.367253 2.644916 2.725698 1.425537 20 H 2.563607 3.580159 2.862795 2.461155 1.954623 21 O 4.603639 4.964784 4.172331 5.568969 3.964667 22 O 3.563399 3.931264 2.949297 4.525723 3.337916 6 7 8 9 10 6 C 0.000000 7 H 1.087191 0.000000 8 H 1.359510 1.909163 0.000000 9 C 1.505971 2.201258 2.168602 0.000000 10 H 2.152597 2.899500 3.042975 1.092534 0.000000 11 H 2.143099 2.350138 2.780519 1.088783 1.771697 12 C 2.515977 3.329898 2.305481 1.542276 2.139695 13 H 3.456148 4.166112 3.338171 2.185912 2.557026 14 H 2.845010 3.840406 2.563680 2.178376 2.427553 15 C 2.491886 2.752024 3.656535 3.283068 3.005233 16 H 2.725731 3.069331 4.007797 2.991564 2.421076 17 H 2.768026 2.582294 3.940160 3.725375 3.639291 18 H 3.443426 3.765647 4.463119 4.233220 3.838361 19 O 2.357412 3.327223 2.792653 2.795764 2.596236 20 H 3.200232 4.076229 3.620934 3.727689 3.413879 21 O 2.811773 3.357752 1.977353 2.403308 3.322214 22 O 2.477523 3.012651 1.177048 2.829366 3.726918 11 12 13 14 15 11 H 0.000000 12 C 2.148941 0.000000 13 H 2.415706 1.089168 0.000000 14 H 3.052967 1.089985 1.790854 0.000000 15 C 3.883509 4.510435 5.325623 4.479904 0.000000 16 H 3.498810 4.302454 4.940866 4.342067 1.089431 17 H 4.086099 5.077984 5.887833 5.221549 1.090089 18 H 4.919189 5.323645 6.151265 5.111182 1.092378 19 O 3.844946 3.181601 4.087390 2.635937 2.416807 20 H 4.759613 4.101708 4.975906 3.449901 2.606551 21 O 2.714408 1.410514 2.000960 2.056246 5.193977 22 O 3.381478 2.257503 3.176803 2.435532 4.759431 16 17 18 19 20 16 H 0.000000 17 H 1.772115 0.000000 18 H 1.768827 1.765645 0.000000 19 O 2.669273 3.366928 2.685570 0.000000 20 H 2.972799 3.599239 2.465302 0.957681 0.000000 21 O 5.208220 5.577548 6.046060 3.948661 4.851905 22 O 5.058697 5.108104 5.502869 3.461888 4.258480 21 22 21 O 0.000000 22 O 1.388443 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853287 1.491116 -0.142566 2 1 0 2.051854 1.713485 -1.191360 3 1 0 1.112958 2.196935 0.231155 4 1 0 2.783334 1.633472 0.412067 5 6 0 1.346542 0.059983 0.024365 6 6 0 0.088283 -0.154892 -0.790185 7 1 0 0.262237 -0.037243 -1.856901 8 1 0 -0.741177 0.888415 -0.522277 9 6 0 -0.844603 -1.274895 -0.411681 10 1 0 -0.315895 -2.048807 0.149708 11 1 0 -1.275919 -1.725855 -1.303897 12 6 0 -1.996586 -0.766084 0.478636 13 1 0 -2.780508 -1.516142 0.574365 14 1 0 -1.621740 -0.477370 1.460574 15 6 0 2.421655 -0.943091 -0.411220 16 1 0 2.063735 -1.964686 -0.288346 17 1 0 2.698999 -0.791205 -1.454438 18 1 0 3.319425 -0.817919 0.198395 19 8 0 0.996293 -0.180071 1.385194 20 1 0 1.763813 -0.011479 1.932592 21 8 0 -2.604329 0.340857 -0.149759 22 8 0 -1.708537 1.399911 -0.088652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7283377 1.0665895 0.9420709 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6647474573 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6497372996 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000002 -0.000029 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001918851 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000000297 0.000000603 -0.000002669 2 1 -0.000002333 0.000000040 0.000000117 3 1 -0.000000065 -0.000000745 -0.000000681 4 1 -0.000001532 0.000000406 -0.000002192 5 6 0.000000515 0.000000576 0.000005000 6 6 -0.000003825 0.000006312 -0.000004181 7 1 0.000002920 -0.000005032 0.000001078 8 1 0.000000420 0.000002271 -0.000001459 9 6 0.000003032 -0.000004065 -0.000003097 10 1 0.000003449 0.000002246 0.000001733 11 1 0.000000491 -0.000002461 0.000003348 12 6 -0.000003513 -0.000001337 0.000000966 13 1 0.000001847 -0.000000698 -0.000000117 14 1 -0.000000352 -0.000004286 -0.000000181 15 6 -0.000000459 0.000000271 -0.000000766 16 1 -0.000000104 0.000001568 0.000000458 17 1 -0.000000766 0.000000687 0.000001318 18 1 -0.000001021 0.000001451 -0.000000296 19 8 0.000000462 -0.000004167 -0.000002168 20 1 -0.000000377 0.000005726 0.000001145 21 8 -0.000008376 -0.000013643 0.000000588 22 8 0.000009289 0.000014277 0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014277 RMS 0.000003670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021055 RMS 0.000003183 Search for a saddle point. Step number 5 out of a maximum of 113 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 --- -0.21398 0.00136 0.00243 0.00319 0.00343 Eigenvalues --- 0.00615 0.01263 0.02507 0.03037 0.04043 Eigenvalues --- 0.04309 0.04384 0.04405 0.04434 0.04547 Eigenvalues --- 0.04600 0.04832 0.06510 0.07015 0.07281 Eigenvalues --- 0.07585 0.09188 0.09758 0.10438 0.11571 Eigenvalues --- 0.11848 0.12036 0.12206 0.13391 0.14128 Eigenvalues --- 0.14228 0.16105 0.17028 0.18877 0.19312 Eigenvalues --- 0.20436 0.22375 0.24255 0.24973 0.25541 Eigenvalues --- 0.26832 0.28396 0.29490 0.31733 0.32370 Eigenvalues --- 0.32461 0.32523 0.32988 0.33075 0.33126 Eigenvalues --- 0.33454 0.33558 0.33596 0.33682 0.34103 Eigenvalues --- 0.35171 0.48080 0.50212 0.68559 1.35233 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93532 -0.14758 -0.14319 -0.11760 -0.08250 D32 A26 A16 D36 D46 1 -0.06751 0.05925 0.05922 -0.05649 -0.05525 RFO step: Lambda0=2.005807742D-10 Lambda=-2.05222885D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027136 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 R2 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R3 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R4 2.88628 0.00000 0.00000 -0.00001 -0.00001 2.88626 R5 2.86147 0.00000 0.00000 0.00001 0.00001 2.86148 R6 2.89798 0.00000 0.00000 0.00000 0.00000 2.89798 R7 2.69387 0.00000 0.00000 0.00000 0.00000 2.69387 R8 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R9 2.84587 0.00000 0.00000 0.00001 0.00001 2.84588 R10 2.22430 0.00000 0.00000 0.00001 0.00001 2.22431 R11 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R12 2.05750 0.00000 0.00000 -0.00001 -0.00001 2.05749 R13 2.91448 0.00000 0.00000 0.00001 0.00001 2.91448 R14 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R15 2.05977 0.00000 0.00000 0.00000 0.00000 2.05977 R16 2.66548 0.00000 0.00000 0.00000 0.00000 2.66548 R17 2.05873 0.00000 0.00000 0.00000 0.00000 2.05872 R18 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R19 2.06430 0.00000 0.00000 -0.00001 -0.00001 2.06428 R20 1.80976 0.00000 0.00000 0.00000 0.00000 1.80976 R21 2.62378 0.00002 0.00000 0.00003 0.00003 2.62381 A1 1.89834 0.00000 0.00000 -0.00001 -0.00001 1.89833 A2 1.88263 0.00000 0.00000 -0.00001 -0.00001 1.88262 A3 1.93547 0.00000 0.00000 -0.00001 -0.00001 1.93546 A4 1.89668 0.00000 0.00000 0.00002 0.00002 1.89671 A5 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A6 1.92746 0.00000 0.00000 0.00002 0.00002 1.92748 A7 1.92823 0.00000 0.00000 -0.00001 -0.00001 1.92822 A8 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A9 1.92158 0.00000 0.00000 0.00003 0.00003 1.92162 A10 1.91447 0.00000 0.00000 -0.00002 -0.00002 1.91445 A11 1.86028 0.00000 0.00000 0.00001 0.00001 1.86028 A12 1.91054 0.00000 0.00000 -0.00002 -0.00002 1.91053 A13 1.96004 0.00000 0.00000 -0.00001 -0.00001 1.96003 A14 2.07725 0.00000 0.00000 -0.00007 -0.00007 2.07718 A15 2.01108 0.00000 0.00000 -0.00002 -0.00002 2.01106 A16 1.93498 0.00000 0.00000 -0.00005 -0.00005 1.93493 A17 1.92567 0.00000 0.00000 0.00003 0.00003 1.92570 A18 1.94167 0.00001 0.00000 0.00002 0.00002 1.94169 A19 1.89587 0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.87395 0.00000 0.00000 -0.00002 -0.00002 1.87393 A21 1.88999 0.00000 0.00000 0.00002 0.00002 1.89001 A22 1.94029 0.00000 0.00000 -0.00002 -0.00002 1.94028 A23 1.92897 0.00000 0.00000 -0.00002 -0.00002 1.92895 A24 1.90028 0.00001 0.00000 0.00004 0.00004 1.90032 A25 1.92917 0.00000 0.00000 -0.00001 -0.00001 1.92916 A26 1.84365 0.00000 0.00000 -0.00002 -0.00002 1.84363 A27 1.91947 0.00000 0.00000 0.00003 0.00003 1.91950 A28 1.92943 0.00000 0.00000 -0.00002 -0.00002 1.92941 A29 1.93805 0.00000 0.00000 0.00000 0.00000 1.93805 A30 1.92059 0.00000 0.00000 -0.00001 -0.00001 1.92058 A31 1.89883 0.00000 0.00000 0.00000 0.00000 1.89884 A32 1.89075 0.00000 0.00000 -0.00001 -0.00001 1.89074 A33 1.88494 0.00000 0.00000 0.00003 0.00003 1.88497 A34 1.89556 0.00000 0.00000 0.00001 0.00001 1.89557 A35 1.87655 0.00001 0.00000 0.00003 0.00003 1.87657 A36 1.75439 0.00001 0.00000 -0.00002 -0.00002 1.75437 D1 -1.01477 0.00000 0.00000 0.00027 0.00027 -1.01450 D2 1.10645 0.00000 0.00000 0.00024 0.00024 1.10669 D3 -3.06484 0.00000 0.00000 0.00024 0.00024 -3.06459 D4 1.08745 0.00000 0.00000 0.00024 0.00024 1.08769 D5 -3.07453 0.00000 0.00000 0.00022 0.00022 -3.07431 D6 -0.96262 0.00000 0.00000 0.00022 0.00022 -0.96240 D7 -3.10076 0.00000 0.00000 0.00028 0.00028 -3.10047 D8 -0.97954 0.00000 0.00000 0.00025 0.00025 -0.97929 D9 1.13236 0.00000 0.00000 0.00026 0.00026 1.13262 D10 1.09825 0.00000 0.00000 0.00013 0.00013 1.09838 D11 -2.75953 0.00000 0.00000 0.00000 0.00000 -2.75953 D12 -1.03068 0.00000 0.00000 0.00014 0.00014 -1.03054 D13 1.39471 0.00000 0.00000 0.00001 0.00001 1.39473 D14 -3.09747 0.00000 0.00000 0.00017 0.00017 -3.09730 D15 -0.67207 0.00000 0.00000 0.00004 0.00004 -0.67203 D16 3.13685 0.00000 0.00000 0.00007 0.00007 3.13692 D17 -1.03702 0.00000 0.00000 0.00006 0.00006 -1.03695 D18 1.04904 0.00000 0.00000 0.00010 0.00010 1.04914 D19 -1.01700 0.00000 0.00000 0.00005 0.00005 -1.01695 D20 1.09232 0.00000 0.00000 0.00004 0.00004 1.09236 D21 -3.10481 0.00000 0.00000 0.00008 0.00008 -3.10473 D22 1.01839 0.00000 0.00000 0.00004 0.00004 1.01843 D23 3.12770 0.00000 0.00000 0.00003 0.00003 3.12773 D24 -1.06942 0.00000 0.00000 0.00006 0.00006 -1.06936 D25 -1.00379 0.00000 0.00000 0.00154 0.00154 -1.00226 D26 -3.09555 0.00000 0.00000 0.00152 0.00152 -3.09403 D27 1.11827 0.00000 0.00000 0.00155 0.00155 1.11982 D28 -0.40568 0.00000 0.00000 0.00003 0.00003 -0.40565 D29 -2.50674 0.00000 0.00000 0.00004 0.00004 -2.50671 D30 1.67838 0.00000 0.00000 -0.00002 -0.00002 1.67836 D31 1.99976 0.00000 0.00000 -0.00010 -0.00010 1.99965 D32 -0.10131 0.00000 0.00000 -0.00009 -0.00009 -0.10140 D33 -2.19937 0.00000 0.00000 -0.00015 -0.00015 -2.19952 D34 2.92719 0.00000 0.00000 -0.00016 -0.00016 2.92702 D35 -1.20691 0.00000 0.00000 -0.00020 -0.00020 -1.20711 D36 0.90319 0.00000 0.00000 -0.00015 -0.00015 0.90303 D37 -1.23593 0.00000 0.00000 -0.00023 -0.00023 -1.23615 D38 0.91316 0.00000 0.00000 -0.00026 -0.00026 0.91290 D39 3.02326 0.00000 0.00000 -0.00022 -0.00022 3.02304 D40 0.80817 0.00000 0.00000 -0.00023 -0.00023 0.80794 D41 2.95725 0.00000 0.00000 -0.00026 -0.00026 2.95699 D42 -1.21583 0.00000 0.00000 -0.00022 -0.00022 -1.21605 D43 -1.22923 0.00000 0.00000 0.00006 0.00006 -1.22916 D44 2.96874 0.00000 0.00000 0.00007 0.00007 2.96882 D45 0.88669 0.00000 0.00000 0.00008 0.00008 0.88677 D46 0.89571 0.00000 0.00000 0.00012 0.00012 0.89583 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002133 0.001800 NO RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.016085D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848349 1.503685 -0.123371 2 1 0 2.040752 1.743249 -1.169519 3 1 0 1.106651 2.200176 0.264857 4 1 0 2.780456 1.641698 0.428895 5 6 0 1.348936 0.067809 0.023682 6 6 0 0.087895 -0.140264 -0.788332 7 1 0 0.256386 -0.005434 -1.853889 8 1 0 -0.745042 0.894943 -0.500425 9 6 0 -0.838037 -1.270337 -0.422890 10 1 0 -0.303099 -2.050305 0.124030 11 1 0 -1.271438 -1.709519 -1.319954 12 6 0 -1.988157 -0.780773 0.480535 13 1 0 -2.768213 -1.535839 0.568119 14 1 0 -1.610044 -0.505729 1.465139 15 6 0 2.426568 -0.923403 -0.432352 16 1 0 2.073851 -1.948416 -0.323745 17 1 0 2.698380 -0.754058 -1.474338 18 1 0 3.326555 -0.803584 0.175054 19 8 0 1.006143 -0.194953 1.382209 20 1 0 1.775027 -0.029984 1.928794 21 8 0 -2.603865 0.333021 -0.127670 22 8 0 -1.712606 1.395132 -0.054233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090338 0.000000 3 H 1.089007 1.771655 0.000000 4 H 1.092186 1.764201 1.772126 0.000000 5 C 1.527343 2.170123 2.159597 2.165773 0.000000 6 C 2.498788 2.739813 2.761292 3.450641 1.514229 7 H 2.794008 2.590408 3.174390 3.780883 2.173546 8 H 2.690429 2.987968 2.391246 3.721614 2.311619 9 C 3.873187 4.233979 4.037235 4.722179 2.602482 10 H 4.161824 4.643054 4.480382 4.819973 2.688066 11 H 4.635683 4.786944 4.842793 5.541387 3.439566 12 C 4.505799 5.032441 4.302373 5.348897 3.473471 13 H 5.570414 6.074368 5.391136 6.395612 4.451856 14 H 4.303671 5.032656 4.017839 4.996172 3.341004 15 C 2.514074 2.793439 3.461940 2.728870 1.533544 16 H 3.465257 3.787456 4.300320 3.735596 2.170569 17 H 2.764972 2.600371 3.779669 3.060830 2.177275 18 H 2.756382 3.153970 3.736123 2.518345 2.166383 19 O 2.421044 3.367248 2.644848 2.725854 1.425534 20 H 2.562986 3.579735 2.861647 2.460712 1.954628 21 O 4.603551 4.964539 4.172323 5.568960 3.964578 22 O 3.563279 3.930997 2.949258 4.525684 3.337798 6 7 8 9 10 6 C 0.000000 7 H 1.087189 0.000000 8 H 1.359532 1.909293 0.000000 9 C 1.505975 2.201249 2.168662 0.000000 10 H 2.152565 2.899428 3.042982 1.092534 0.000000 11 H 2.143120 2.350157 2.780637 1.088779 1.771695 12 C 2.516002 3.329963 2.305567 1.542279 2.139679 13 H 3.456145 4.166108 3.338219 2.185903 2.557083 14 H 2.845117 3.840547 2.563894 2.178365 2.427425 15 C 2.491871 2.751931 3.656518 3.283001 3.005087 16 H 2.725670 3.069154 4.007751 2.991440 2.420904 17 H 2.768028 2.582214 3.940160 3.725363 3.639219 18 H 3.443404 3.765580 4.463089 4.233110 3.838139 19 O 2.357418 3.327218 2.792638 2.795681 2.596047 20 H 3.200211 4.076219 3.620406 3.727868 3.414305 21 O 2.811768 3.357888 1.977353 2.403343 3.322215 22 O 2.477528 3.012851 1.177054 2.829400 3.726865 11 12 13 14 15 11 H 0.000000 12 C 2.148956 0.000000 13 H 2.415640 1.089166 0.000000 14 H 3.052950 1.089984 1.790845 0.000000 15 C 3.883434 4.510377 5.325576 4.479862 0.000000 16 H 3.498638 4.302344 4.940772 4.341951 1.089429 17 H 4.086097 5.077978 5.887822 5.221562 1.090089 18 H 4.919076 5.323533 6.151170 5.111071 1.092372 19 O 3.844862 3.181514 4.087356 2.635886 2.416791 20 H 4.759848 4.101548 4.975949 3.449640 2.607243 21 O 2.714566 1.410513 2.000942 2.056264 5.193908 22 O 3.381647 2.257536 3.176826 2.435627 4.759342 16 17 18 19 20 16 H 0.000000 17 H 1.772115 0.000000 18 H 1.768816 1.765659 0.000000 19 O 2.669253 3.366916 2.685511 0.000000 20 H 2.973821 3.599746 2.466029 0.957681 0.000000 21 O 5.208112 5.577549 6.045940 3.948499 4.851341 22 O 5.058578 5.108082 5.502733 3.461694 4.257573 21 22 21 O 0.000000 22 O 1.388458 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853291 1.491055 -0.142708 2 1 0 2.051676 1.713356 -1.191547 3 1 0 1.113050 2.196924 0.231093 4 1 0 2.783451 1.633401 0.411737 5 6 0 1.346510 0.059959 0.024370 6 6 0 0.088305 -0.154989 -0.790250 7 1 0 0.262381 -0.037600 -1.856972 8 1 0 -0.741126 0.888403 -0.522471 9 6 0 -0.844576 -1.274951 -0.411598 10 1 0 -0.315833 -2.048724 0.149950 11 1 0 -1.275840 -1.726104 -1.303737 12 6 0 -1.996594 -0.766057 0.478631 13 1 0 -2.780561 -1.516074 0.574299 14 1 0 -1.621790 -0.477398 1.460599 15 6 0 2.421619 -0.943194 -0.411041 16 1 0 2.063626 -1.964755 -0.288121 17 1 0 2.699065 -0.791401 -1.454246 18 1 0 3.319319 -0.818029 0.198669 19 8 0 0.996175 -0.179966 1.385197 20 1 0 1.763268 -0.010006 1.932769 21 8 0 -2.604264 0.340911 -0.149784 22 8 0 -1.708414 1.399939 -0.088718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7282925 1.0666374 0.9421024 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6674524237 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6524420872 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000011 0.000006 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001918865 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000000944 0.000000731 -0.000000947 2 1 -0.000000658 0.000000243 -0.000000840 3 1 -0.000001131 0.000000466 -0.000001132 4 1 -0.000000920 0.000001388 -0.000000606 5 6 -0.000000128 0.000000766 -0.000000017 6 6 -0.000003803 0.000001670 0.000002061 7 1 -0.000000163 -0.000000312 -0.000000076 8 1 -0.000000199 -0.000001419 0.000000195 9 6 0.000001417 -0.000000496 0.000000775 10 1 0.000000817 -0.000000724 0.000000418 11 1 0.000000485 -0.000000764 0.000000428 12 6 -0.000000318 -0.000000632 0.000001354 13 1 0.000000853 -0.000001425 0.000000820 14 1 -0.000000978 -0.000000460 -0.000000643 15 6 0.000000101 0.000000770 -0.000000051 16 1 0.000000812 0.000000609 0.000000489 17 1 0.000000331 0.000000596 -0.000000050 18 1 0.000000344 0.000001495 0.000000098 19 8 0.000001330 0.000002257 0.000000680 20 1 0.000000622 0.000000490 -0.000000222 21 8 -0.000004627 -0.000006770 -0.000000746 22 8 0.000006757 0.000001521 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012959 RMS 0.000002360 Search for a saddle point. Step number 6 out of a maximum of 113 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 --- -0.21467 0.00174 0.00240 0.00318 0.00343 Eigenvalues --- 0.00602 0.01310 0.02559 0.03050 0.04065 Eigenvalues --- 0.04310 0.04385 0.04410 0.04435 0.04547 Eigenvalues --- 0.04606 0.04837 0.06516 0.07015 0.07279 Eigenvalues --- 0.07583 0.09189 0.09759 0.10446 0.11572 Eigenvalues --- 0.11848 0.12035 0.12206 0.13392 0.14128 Eigenvalues --- 0.14228 0.16105 0.17029 0.18881 0.19321 Eigenvalues --- 0.20450 0.22380 0.24295 0.24976 0.25542 Eigenvalues --- 0.26834 0.28406 0.29499 0.31743 0.32370 Eigenvalues --- 0.32461 0.32525 0.32988 0.33076 0.33126 Eigenvalues --- 0.33455 0.33559 0.33600 0.33683 0.34109 Eigenvalues --- 0.35178 0.48085 0.50213 0.68569 1.35320 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93493 -0.14955 -0.14300 -0.11782 -0.08231 D32 A16 A26 D36 D46 1 -0.06916 0.05913 0.05882 -0.05527 -0.05499 RFO step: Lambda0=1.037664260D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007609 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 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R2 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R3 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R4 2.88626 0.00000 0.00000 0.00000 0.00000 2.88626 R5 2.86148 0.00000 0.00000 0.00000 0.00000 2.86147 R6 2.89798 0.00000 0.00000 0.00000 0.00000 2.89798 R7 2.69387 0.00000 0.00000 0.00000 0.00000 2.69387 R8 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R9 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 R10 2.22431 0.00000 0.00000 -0.00002 -0.00002 2.22429 R11 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R12 2.05749 0.00000 0.00000 0.00000 0.00000 2.05750 R13 2.91448 0.00000 0.00000 0.00000 0.00000 2.91449 R14 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R15 2.05977 0.00000 0.00000 0.00000 0.00000 2.05977 R16 2.66548 0.00000 0.00000 0.00000 0.00000 2.66548 R17 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 R18 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R19 2.06428 0.00000 0.00000 0.00000 0.00000 2.06429 R20 1.80976 0.00000 0.00000 0.00000 0.00000 1.80976 R21 2.62381 0.00001 0.00000 0.00002 0.00002 2.62383 A1 1.89833 0.00000 0.00000 0.00000 0.00000 1.89833 A2 1.88262 0.00000 0.00000 0.00000 0.00000 1.88262 A3 1.93546 0.00000 0.00000 0.00000 0.00000 1.93546 A4 1.89671 0.00000 0.00000 -0.00001 -0.00001 1.89670 A5 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A6 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A7 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A8 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A9 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A10 1.91445 0.00000 0.00000 -0.00001 -0.00001 1.91444 A11 1.86028 0.00000 0.00000 0.00001 0.00001 1.86029 A12 1.91053 0.00000 0.00000 0.00001 0.00001 1.91053 A13 1.96003 0.00000 0.00000 -0.00001 -0.00001 1.96002 A14 2.07718 0.00000 0.00000 0.00002 0.00002 2.07720 A15 2.01106 0.00000 0.00000 -0.00001 -0.00001 2.01106 A16 1.93493 0.00000 0.00000 0.00001 0.00001 1.93494 A17 1.92570 0.00000 0.00000 -0.00001 -0.00001 1.92569 A18 1.94169 -0.00001 0.00000 0.00000 0.00000 1.94169 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.87393 0.00000 0.00000 0.00001 0.00001 1.87394 A21 1.89001 0.00000 0.00000 -0.00001 -0.00001 1.89000 A22 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A23 1.92895 0.00000 0.00000 0.00001 0.00001 1.92896 A24 1.90032 -0.00001 0.00000 -0.00001 -0.00001 1.90031 A25 1.92916 0.00000 0.00000 0.00000 0.00000 1.92915 A26 1.84363 0.00000 0.00000 0.00000 0.00000 1.84364 A27 1.91950 0.00000 0.00000 0.00000 0.00000 1.91949 A28 1.92941 0.00000 0.00000 0.00000 0.00000 1.92942 A29 1.93805 0.00000 0.00000 0.00000 0.00000 1.93805 A30 1.92058 0.00000 0.00000 0.00000 0.00000 1.92059 A31 1.89884 0.00000 0.00000 0.00000 0.00000 1.89883 A32 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A33 1.88497 0.00000 0.00000 -0.00001 -0.00001 1.88497 A34 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A35 1.87657 -0.00001 0.00000 -0.00001 -0.00001 1.87656 A36 1.75437 0.00000 0.00000 0.00000 0.00000 1.75437 D1 -1.01450 0.00000 0.00000 -0.00005 -0.00005 -1.01455 D2 1.10669 0.00000 0.00000 -0.00006 -0.00006 1.10662 D3 -3.06459 0.00000 0.00000 -0.00006 -0.00006 -3.06465 D4 1.08769 0.00000 0.00000 -0.00005 -0.00005 1.08764 D5 -3.07431 0.00000 0.00000 -0.00006 -0.00006 -3.07437 D6 -0.96240 0.00000 0.00000 -0.00005 -0.00005 -0.96246 D7 -3.10047 0.00000 0.00000 -0.00006 -0.00006 -3.10053 D8 -0.97929 0.00000 0.00000 -0.00007 -0.00007 -0.97936 D9 1.13262 0.00000 0.00000 -0.00006 -0.00006 1.13256 D10 1.09838 0.00000 0.00000 -0.00008 -0.00008 1.09830 D11 -2.75953 0.00000 0.00000 -0.00008 -0.00008 -2.75962 D12 -1.03054 0.00000 0.00000 -0.00007 -0.00007 -1.03062 D13 1.39473 0.00000 0.00000 -0.00008 -0.00008 1.39465 D14 -3.09730 0.00000 0.00000 -0.00008 -0.00008 -3.09738 D15 -0.67203 0.00000 0.00000 -0.00008 -0.00008 -0.67212 D16 3.13692 0.00000 0.00000 0.00001 0.00001 3.13693 D17 -1.03695 0.00000 0.00000 0.00001 0.00001 -1.03695 D18 1.04914 0.00000 0.00000 0.00000 0.00000 1.04914 D19 -1.01695 0.00000 0.00000 0.00000 0.00000 -1.01695 D20 1.09236 0.00000 0.00000 0.00000 0.00000 1.09236 D21 -3.10473 0.00000 0.00000 -0.00001 -0.00001 -3.10473 D22 1.01843 0.00000 0.00000 0.00001 0.00001 1.01843 D23 3.12773 0.00000 0.00000 0.00001 0.00001 3.12774 D24 -1.06936 0.00000 0.00000 0.00000 0.00000 -1.06936 D25 -1.00226 0.00000 0.00000 -0.00030 -0.00030 -1.00255 D26 -3.09403 0.00000 0.00000 -0.00030 -0.00030 -3.09433 D27 1.11982 0.00000 0.00000 -0.00030 -0.00030 1.11953 D28 -0.40565 0.00000 0.00000 0.00008 0.00008 -0.40557 D29 -2.50671 0.00000 0.00000 0.00008 0.00008 -2.50663 D30 1.67836 0.00000 0.00000 0.00010 0.00010 1.67846 D31 1.99965 0.00000 0.00000 0.00008 0.00008 1.99973 D32 -0.10140 0.00000 0.00000 0.00008 0.00008 -0.10133 D33 -2.19952 0.00000 0.00000 0.00010 0.00010 -2.19942 D34 2.92702 0.00000 0.00000 -0.00002 -0.00002 2.92700 D35 -1.20711 0.00000 0.00000 -0.00002 -0.00002 -1.20714 D36 0.90303 0.00000 0.00000 -0.00003 -0.00003 0.90301 D37 -1.23615 0.00000 0.00000 -0.00001 -0.00001 -1.23616 D38 0.91290 0.00000 0.00000 -0.00001 -0.00001 0.91289 D39 3.02304 0.00000 0.00000 -0.00001 -0.00001 3.02303 D40 0.80794 0.00000 0.00000 -0.00001 -0.00001 0.80793 D41 2.95699 0.00000 0.00000 0.00000 0.00000 2.95699 D42 -1.21605 0.00000 0.00000 -0.00001 -0.00001 -1.21606 D43 -1.22916 0.00000 0.00000 -0.00001 -0.00001 -1.22917 D44 2.96882 0.00000 0.00000 -0.00001 -0.00001 2.96881 D45 0.88677 0.00000 0.00000 0.00000 0.00000 0.88677 D46 0.89583 0.00000 0.00000 -0.00001 -0.00001 0.89582 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-8.628600D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5273 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5142 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5335 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4255 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R9 R(6,9) 1.506 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1771 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0888 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5423 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4105 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0924 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9577 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8663 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8936 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6734 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1355 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4365 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4788 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.4411 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.1006 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.6897 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.5864 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4651 -DE/DX = 0.0 ! ! A13 A(5,6,7) 112.3014 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.0137 -DE/DX = 0.0 ! ! A15 A(7,6,9) 115.2255 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.8635 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.3343 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.2508 -DE/DX = 0.0 ! ! A19 A(10,9,11) 108.6257 -DE/DX = 0.0 ! ! A20 A(10,9,12) 107.3681 -DE/DX = 0.0 ! ! A21 A(11,9,12) 108.2898 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.1698 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.5209 -DE/DX = 0.0 ! ! A24 A(9,12,21) 108.8803 -DE/DX = 0.0 ! ! A25 A(13,12,14) 110.5326 -DE/DX = 0.0 ! ! A26 A(13,12,21) 105.6323 -DE/DX = 0.0 ! ! A27 A(14,12,21) 109.979 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.5473 -DE/DX = 0.0 ! ! A29 A(5,15,17) 111.0423 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.0414 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7952 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3313 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.0009 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.6084 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.5196 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.5178 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.1265 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 63.4084 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -175.5881 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.3201 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -176.145 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -55.1416 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.644 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -56.1091 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 64.8943 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 62.9326 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -158.1097 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -59.0457 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 79.912 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) -177.4623 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -38.5046 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 179.7324 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -59.4131 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 60.1114 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -58.2668 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 62.5878 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -177.8878 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 58.3515 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) 179.206 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -61.2696 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -57.425 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) -177.275 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) 64.1612 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -23.2422 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -143.6238 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 96.163 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 114.5716 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -5.81 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -126.0232 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 167.706 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -69.1625 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) 51.7401 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -70.8264 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 52.3051 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 173.2076 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 46.2915 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 169.423 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -69.6744 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) -70.4259 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) 170.1006 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) 50.8085 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) 51.3271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848349 1.503685 -0.123371 2 1 0 2.040752 1.743249 -1.169519 3 1 0 1.106651 2.200176 0.264857 4 1 0 2.780456 1.641698 0.428895 5 6 0 1.348936 0.067809 0.023682 6 6 0 0.087895 -0.140264 -0.788332 7 1 0 0.256386 -0.005434 -1.853889 8 1 0 -0.745042 0.894943 -0.500425 9 6 0 -0.838037 -1.270337 -0.422890 10 1 0 -0.303099 -2.050305 0.124030 11 1 0 -1.271438 -1.709519 -1.319954 12 6 0 -1.988157 -0.780773 0.480535 13 1 0 -2.768213 -1.535839 0.568119 14 1 0 -1.610044 -0.505729 1.465139 15 6 0 2.426568 -0.923403 -0.432352 16 1 0 2.073851 -1.948416 -0.323745 17 1 0 2.698380 -0.754058 -1.474338 18 1 0 3.326555 -0.803584 0.175054 19 8 0 1.006143 -0.194953 1.382209 20 1 0 1.775027 -0.029984 1.928794 21 8 0 -2.603865 0.333021 -0.127670 22 8 0 -1.712606 1.395132 -0.054233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090338 0.000000 3 H 1.089007 1.771655 0.000000 4 H 1.092186 1.764201 1.772126 0.000000 5 C 1.527343 2.170123 2.159597 2.165773 0.000000 6 C 2.498788 2.739813 2.761292 3.450641 1.514229 7 H 2.794008 2.590408 3.174390 3.780883 2.173546 8 H 2.690429 2.987968 2.391246 3.721614 2.311619 9 C 3.873187 4.233979 4.037235 4.722179 2.602482 10 H 4.161824 4.643054 4.480382 4.819973 2.688066 11 H 4.635683 4.786944 4.842793 5.541387 3.439566 12 C 4.505799 5.032441 4.302373 5.348897 3.473471 13 H 5.570414 6.074368 5.391136 6.395612 4.451856 14 H 4.303671 5.032656 4.017839 4.996172 3.341004 15 C 2.514074 2.793439 3.461940 2.728870 1.533544 16 H 3.465257 3.787456 4.300320 3.735596 2.170569 17 H 2.764972 2.600371 3.779669 3.060830 2.177275 18 H 2.756382 3.153970 3.736123 2.518345 2.166383 19 O 2.421044 3.367248 2.644848 2.725854 1.425534 20 H 2.562986 3.579735 2.861647 2.460712 1.954628 21 O 4.603551 4.964539 4.172323 5.568960 3.964578 22 O 3.563279 3.930997 2.949258 4.525684 3.337798 6 7 8 9 10 6 C 0.000000 7 H 1.087189 0.000000 8 H 1.359532 1.909293 0.000000 9 C 1.505975 2.201249 2.168662 0.000000 10 H 2.152565 2.899428 3.042982 1.092534 0.000000 11 H 2.143120 2.350157 2.780637 1.088779 1.771695 12 C 2.516002 3.329963 2.305567 1.542279 2.139679 13 H 3.456145 4.166108 3.338219 2.185903 2.557083 14 H 2.845117 3.840547 2.563894 2.178365 2.427425 15 C 2.491871 2.751931 3.656518 3.283001 3.005087 16 H 2.725670 3.069154 4.007751 2.991440 2.420904 17 H 2.768028 2.582214 3.940160 3.725363 3.639219 18 H 3.443404 3.765580 4.463089 4.233110 3.838139 19 O 2.357418 3.327218 2.792638 2.795681 2.596047 20 H 3.200211 4.076219 3.620406 3.727868 3.414305 21 O 2.811768 3.357888 1.977353 2.403343 3.322215 22 O 2.477528 3.012851 1.177054 2.829400 3.726865 11 12 13 14 15 11 H 0.000000 12 C 2.148956 0.000000 13 H 2.415640 1.089166 0.000000 14 H 3.052950 1.089984 1.790845 0.000000 15 C 3.883434 4.510377 5.325576 4.479862 0.000000 16 H 3.498638 4.302344 4.940772 4.341951 1.089429 17 H 4.086097 5.077978 5.887822 5.221562 1.090089 18 H 4.919076 5.323533 6.151170 5.111071 1.092372 19 O 3.844862 3.181514 4.087356 2.635886 2.416791 20 H 4.759848 4.101548 4.975949 3.449640 2.607243 21 O 2.714566 1.410513 2.000942 2.056264 5.193908 22 O 3.381647 2.257536 3.176826 2.435627 4.759342 16 17 18 19 20 16 H 0.000000 17 H 1.772115 0.000000 18 H 1.768816 1.765659 0.000000 19 O 2.669253 3.366916 2.685511 0.000000 20 H 2.973821 3.599746 2.466029 0.957681 0.000000 21 O 5.208112 5.577549 6.045940 3.948499 4.851341 22 O 5.058578 5.108082 5.502733 3.461694 4.257573 21 22 21 O 0.000000 22 O 1.388458 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853291 1.491055 -0.142708 2 1 0 2.051676 1.713356 -1.191547 3 1 0 1.113050 2.196924 0.231093 4 1 0 2.783451 1.633401 0.411737 5 6 0 1.346510 0.059959 0.024370 6 6 0 0.088305 -0.154989 -0.790250 7 1 0 0.262381 -0.037600 -1.856972 8 1 0 -0.741126 0.888403 -0.522471 9 6 0 -0.844576 -1.274951 -0.411598 10 1 0 -0.315833 -2.048724 0.149950 11 1 0 -1.275840 -1.726104 -1.303737 12 6 0 -1.996594 -0.766057 0.478631 13 1 0 -2.780561 -1.516074 0.574299 14 1 0 -1.621790 -0.477398 1.460599 15 6 0 2.421619 -0.943194 -0.411041 16 1 0 2.063626 -1.964755 -0.288121 17 1 0 2.699065 -0.791401 -1.454246 18 1 0 3.319319 -0.818029 0.198669 19 8 0 0.996175 -0.179966 1.385197 20 1 0 1.763268 -0.010006 1.932769 21 8 0 -2.604264 0.340911 -0.149784 22 8 0 -1.708414 1.399939 -0.088718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7282925 1.0666374 0.9421024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.31417 -19.29876 -19.26046 -10.35962 -10.33494 Alpha occ. eigenvalues -- -10.30634 -10.29565 -10.28718 -10.28278 -1.24064 Alpha occ. eigenvalues -- -1.14032 -0.98393 -0.92366 -0.86970 -0.80305 Alpha occ. eigenvalues -- -0.77237 -0.71442 -0.68040 -0.61939 -0.60018 Alpha occ. eigenvalues -- -0.57788 -0.55346 -0.54538 -0.53149 -0.51980 Alpha occ. eigenvalues -- -0.51161 -0.49164 -0.48454 -0.45975 -0.45250 Alpha occ. eigenvalues -- -0.45160 -0.44246 -0.42148 -0.40606 -0.37472 Alpha occ. eigenvalues -- -0.34266 -0.29338 Alpha virt. eigenvalues -- 0.02448 0.03316 0.03605 0.04078 0.05023 Alpha virt. eigenvalues -- 0.05306 0.05626 0.06050 0.06413 0.07592 Alpha virt. eigenvalues -- 0.07794 0.07900 0.08711 0.09578 0.10847 Alpha virt. eigenvalues -- 0.11135 0.11181 0.11430 0.12222 0.12444 Alpha virt. eigenvalues -- 0.12883 0.13356 0.13723 0.14252 0.14335 Alpha virt. eigenvalues -- 0.14608 0.15295 0.15500 0.15660 0.16227 Alpha virt. eigenvalues -- 0.16798 0.17397 0.18054 0.18180 0.18805 Alpha virt. eigenvalues -- 0.19616 0.20445 0.20949 0.22104 0.22211 Alpha virt. eigenvalues -- 0.22791 0.23071 0.23514 0.23801 0.24018 Alpha virt. eigenvalues -- 0.24845 0.24925 0.25320 0.25613 0.25881 Alpha virt. eigenvalues -- 0.26959 0.27158 0.27579 0.28183 0.28480 Alpha virt. eigenvalues -- 0.29201 0.29517 0.30240 0.30955 0.31455 Alpha virt. eigenvalues -- 0.31933 0.32433 0.32784 0.33326 0.33723 Alpha virt. eigenvalues -- 0.34541 0.34736 0.35144 0.35940 0.36300 Alpha virt. eigenvalues -- 0.36454 0.36802 0.37536 0.37902 0.38681 Alpha virt. eigenvalues -- 0.39040 0.39338 0.39855 0.40198 0.40373 Alpha virt. eigenvalues -- 0.40925 0.41217 0.41662 0.41845 0.42518 Alpha virt. eigenvalues -- 0.42597 0.43662 0.43843 0.44426 0.44491 Alpha virt. eigenvalues -- 0.44860 0.45302 0.45916 0.46325 0.46826 Alpha virt. eigenvalues -- 0.47431 0.47561 0.47694 0.48401 0.48814 Alpha virt. eigenvalues -- 0.49318 0.49956 0.50823 0.51158 0.51424 Alpha virt. eigenvalues -- 0.52137 0.53227 0.53604 0.54000 0.54126 Alpha virt. eigenvalues -- 0.54403 0.55408 0.55534 0.56239 0.56555 Alpha virt. eigenvalues -- 0.56870 0.57833 0.58590 0.58970 0.59512 Alpha virt. eigenvalues -- 0.59678 0.60489 0.60772 0.61325 0.62250 Alpha virt. eigenvalues -- 0.62691 0.62847 0.63677 0.64165 0.64528 Alpha virt. eigenvalues -- 0.65791 0.66355 0.67210 0.67663 0.68127 Alpha virt. eigenvalues -- 0.69175 0.69931 0.70463 0.71130 0.71452 Alpha virt. eigenvalues -- 0.72443 0.73109 0.73582 0.74242 0.75196 Alpha virt. eigenvalues -- 0.75345 0.75792 0.77127 0.77254 0.78097 Alpha virt. eigenvalues -- 0.78400 0.79423 0.80403 0.80909 0.81564 Alpha virt. eigenvalues -- 0.81697 0.82595 0.83190 0.83440 0.84076 Alpha virt. eigenvalues -- 0.84411 0.85127 0.85271 0.86748 0.86998 Alpha virt. eigenvalues -- 0.87869 0.88404 0.89669 0.89931 0.90541 Alpha virt. eigenvalues -- 0.91197 0.91566 0.91912 0.92652 0.93747 Alpha virt. eigenvalues -- 0.94223 0.94674 0.95159 0.95637 0.95924 Alpha virt. eigenvalues -- 0.96556 0.97279 0.97807 0.98234 0.98749 Alpha virt. eigenvalues -- 0.99356 0.99941 1.00722 1.01602 1.02143 Alpha virt. eigenvalues -- 1.03209 1.03413 1.03696 1.05244 1.05622 Alpha virt. eigenvalues -- 1.05980 1.06372 1.06756 1.06982 1.08105 Alpha virt. eigenvalues -- 1.09006 1.09271 1.09772 1.10743 1.11406 Alpha virt. eigenvalues -- 1.12364 1.12813 1.14362 1.14706 1.15138 Alpha virt. eigenvalues -- 1.16036 1.16315 1.17369 1.17640 1.18686 Alpha virt. eigenvalues -- 1.18827 1.19404 1.19745 1.20350 1.22017 Alpha virt. eigenvalues -- 1.22124 1.22568 1.23945 1.25040 1.25542 Alpha virt. eigenvalues -- 1.26091 1.26484 1.27925 1.28403 1.29253 Alpha virt. eigenvalues -- 1.29736 1.31352 1.31702 1.32281 1.33208 Alpha virt. eigenvalues -- 1.34132 1.34536 1.34758 1.35643 1.36029 Alpha virt. eigenvalues -- 1.36241 1.37620 1.38631 1.39090 1.40089 Alpha virt. eigenvalues -- 1.40928 1.41582 1.41886 1.42958 1.43676 Alpha virt. eigenvalues -- 1.44339 1.44894 1.45812 1.46519 1.47734 Alpha virt. eigenvalues -- 1.47963 1.48669 1.48890 1.49782 1.50053 Alpha virt. eigenvalues -- 1.50276 1.51159 1.52383 1.52606 1.53274 Alpha virt. eigenvalues -- 1.54389 1.54619 1.55081 1.56052 1.56271 Alpha virt. eigenvalues -- 1.56572 1.58605 1.58931 1.59986 1.60669 Alpha virt. eigenvalues -- 1.61370 1.62225 1.62585 1.63154 1.63711 Alpha virt. eigenvalues -- 1.64158 1.65178 1.65537 1.66161 1.66852 Alpha virt. eigenvalues -- 1.67691 1.68502 1.68861 1.69615 1.70626 Alpha virt. eigenvalues -- 1.71227 1.71847 1.72338 1.72942 1.73471 Alpha virt. eigenvalues -- 1.74446 1.74515 1.76494 1.76776 1.77304 Alpha virt. eigenvalues -- 1.78359 1.78971 1.79634 1.80342 1.81293 Alpha virt. eigenvalues -- 1.82085 1.82955 1.83690 1.85214 1.85758 Alpha virt. eigenvalues -- 1.85983 1.87052 1.88226 1.89914 1.90185 Alpha virt. eigenvalues -- 1.90716 1.91103 1.91655 1.93450 1.94742 Alpha virt. eigenvalues -- 1.95409 1.96249 1.97046 1.97407 1.98762 Alpha virt. eigenvalues -- 1.99753 2.01791 2.01918 2.02242 2.02483 Alpha virt. eigenvalues -- 2.03924 2.04906 2.05873 2.06527 2.07315 Alpha virt. eigenvalues -- 2.08293 2.09134 2.09784 2.10244 2.11685 Alpha virt. eigenvalues -- 2.12736 2.13524 2.15375 2.15733 2.17217 Alpha virt. eigenvalues -- 2.18157 2.19117 2.19840 2.20658 2.21957 Alpha virt. eigenvalues -- 2.24312 2.24814 2.25721 2.26324 2.27601 Alpha virt. eigenvalues -- 2.29239 2.30715 2.31089 2.32022 2.33022 Alpha virt. eigenvalues -- 2.33495 2.35695 2.37166 2.37483 2.39395 Alpha virt. eigenvalues -- 2.40514 2.42419 2.43786 2.44017 2.46107 Alpha virt. eigenvalues -- 2.46915 2.47370 2.49504 2.50467 2.52596 Alpha virt. eigenvalues -- 2.53723 2.54847 2.56733 2.57612 2.58928 Alpha virt. eigenvalues -- 2.59741 2.60256 2.63433 2.65022 2.66696 Alpha virt. eigenvalues -- 2.68227 2.69002 2.71244 2.74744 2.75766 Alpha virt. eigenvalues -- 2.77789 2.81897 2.82960 2.83837 2.85187 Alpha virt. eigenvalues -- 2.87859 2.89985 2.91338 2.93093 2.93885 Alpha virt. eigenvalues -- 2.94422 2.96134 2.99722 3.01169 3.02411 Alpha virt. eigenvalues -- 3.05074 3.06365 3.08589 3.10423 3.12749 Alpha virt. eigenvalues -- 3.14030 3.16707 3.19769 3.20352 3.24262 Alpha virt. eigenvalues -- 3.24582 3.26089 3.27124 3.28378 3.31653 Alpha virt. eigenvalues -- 3.32849 3.33867 3.34435 3.35948 3.36945 Alpha virt. eigenvalues -- 3.38340 3.40416 3.41744 3.42619 3.43999 Alpha virt. eigenvalues -- 3.44353 3.44895 3.47913 3.49176 3.50152 Alpha virt. eigenvalues -- 3.51217 3.51706 3.52773 3.54090 3.54695 Alpha virt. eigenvalues -- 3.55208 3.55614 3.57230 3.58407 3.59042 Alpha virt. eigenvalues -- 3.60592 3.61642 3.62019 3.64194 3.66257 Alpha virt. eigenvalues -- 3.67022 3.67781 3.68682 3.69738 3.70789 Alpha virt. eigenvalues -- 3.71712 3.73333 3.74662 3.75058 3.75805 Alpha virt. eigenvalues -- 3.76831 3.78151 3.78532 3.80251 3.82030 Alpha virt. eigenvalues -- 3.82387 3.82791 3.84492 3.85291 3.86024 Alpha virt. eigenvalues -- 3.88176 3.88836 3.89418 3.91026 3.92471 Alpha virt. eigenvalues -- 3.93212 3.95442 3.95717 3.96969 3.98572 Alpha virt. eigenvalues -- 3.98927 4.00976 4.03000 4.04458 4.04624 Alpha virt. eigenvalues -- 4.06004 4.06437 4.07833 4.08313 4.09436 Alpha virt. eigenvalues -- 4.10025 4.11280 4.12534 4.13410 4.14477 Alpha virt. eigenvalues -- 4.14735 4.17715 4.18475 4.20838 4.21486 Alpha virt. eigenvalues -- 4.22928 4.24550 4.25527 4.26431 4.27113 Alpha virt. eigenvalues -- 4.28058 4.28518 4.31053 4.31945 4.33102 Alpha virt. eigenvalues -- 4.34666 4.36253 4.37423 4.40695 4.41528 Alpha virt. eigenvalues -- 4.42554 4.43417 4.45402 4.46356 4.47611 Alpha virt. eigenvalues -- 4.48783 4.50621 4.52040 4.53956 4.55465 Alpha virt. eigenvalues -- 4.57071 4.57841 4.59950 4.62052 4.63203 Alpha virt. eigenvalues -- 4.63777 4.65350 4.66096 4.66637 4.67524 Alpha virt. eigenvalues -- 4.69588 4.70857 4.71649 4.72766 4.73057 Alpha virt. eigenvalues -- 4.76769 4.77198 4.78054 4.80162 4.81876 Alpha virt. eigenvalues -- 4.82393 4.83114 4.85583 4.85771 4.88674 Alpha virt. eigenvalues -- 4.88731 4.90077 4.94191 4.95148 4.97214 Alpha virt. eigenvalues -- 4.98510 5.00327 5.00658 5.01705 5.03375 Alpha virt. eigenvalues -- 5.05275 5.07078 5.07947 5.08911 5.09771 Alpha virt. eigenvalues -- 5.12798 5.14413 5.15758 5.16634 5.16866 Alpha virt. eigenvalues -- 5.18195 5.19139 5.19554 5.20165 5.22323 Alpha virt. eigenvalues -- 5.24112 5.26115 5.27584 5.28220 5.29761 Alpha virt. eigenvalues -- 5.30350 5.32106 5.32786 5.37424 5.38096 Alpha virt. eigenvalues -- 5.40734 5.41723 5.42480 5.43679 5.45551 Alpha virt. eigenvalues -- 5.46274 5.47240 5.50951 5.52331 5.54016 Alpha virt. eigenvalues -- 5.56383 5.58509 5.61186 5.61898 5.65375 Alpha virt. eigenvalues -- 5.66370 5.69114 5.71126 5.72994 5.80993 Alpha virt. eigenvalues -- 5.81712 5.83731 5.84225 5.87682 5.90340 Alpha virt. eigenvalues -- 5.91673 5.94143 5.96263 6.00403 6.03183 Alpha virt. eigenvalues -- 6.03649 6.05029 6.08013 6.09476 6.11089 Alpha virt. eigenvalues -- 6.17154 6.18593 6.27638 6.36822 6.40021 Alpha virt. eigenvalues -- 6.45097 6.52090 6.55367 6.56970 6.58449 Alpha virt. eigenvalues -- 6.60183 6.62517 6.64218 6.66275 6.67703 Alpha virt. eigenvalues -- 6.69060 6.71362 6.73062 6.74116 6.74660 Alpha virt. eigenvalues -- 6.79545 6.81267 6.90569 6.99328 7.01845 Alpha virt. eigenvalues -- 7.04063 7.06992 7.08963 7.10183 7.12790 Alpha virt. eigenvalues -- 7.18191 7.20442 7.25303 7.29914 7.33363 Alpha virt. eigenvalues -- 7.39821 7.43510 7.51360 7.54694 7.60061 Alpha virt. eigenvalues -- 7.70136 7.82486 7.96915 7.97726 8.10708 Alpha virt. eigenvalues -- 8.35980 8.46026 14.29419 14.68975 16.73970 Alpha virt. eigenvalues -- 17.45348 17.67543 17.78614 18.31788 18.84002 Alpha virt. eigenvalues -- 19.49975 Beta occ. eigenvalues -- -19.31187 -19.28839 -19.26044 -10.35988 -10.33438 Beta occ. eigenvalues -- -10.29901 -10.29569 -10.28659 -10.28256 -1.22758 Beta occ. eigenvalues -- -1.14004 -0.96530 -0.91462 -0.86514 -0.80150 Beta occ. eigenvalues -- -0.76174 -0.71029 -0.66992 -0.60447 -0.59781 Beta occ. eigenvalues -- -0.57405 -0.54623 -0.53872 -0.52655 -0.51563 Beta occ. eigenvalues -- -0.50877 -0.48892 -0.46373 -0.45466 -0.45034 Beta occ. eigenvalues -- -0.44316 -0.43528 -0.40577 -0.39334 -0.37130 Beta occ. eigenvalues -- -0.32494 Beta virt. eigenvalues -- -0.03624 0.02515 0.03425 0.03696 0.04200 Beta virt. eigenvalues -- 0.05075 0.05390 0.05762 0.06114 0.06586 Beta virt. eigenvalues -- 0.07660 0.07895 0.08050 0.08789 0.09636 Beta virt. eigenvalues -- 0.10928 0.11260 0.11337 0.11554 0.12346 Beta virt. eigenvalues -- 0.12532 0.13071 0.13460 0.13766 0.14362 Beta virt. eigenvalues -- 0.14430 0.14767 0.15450 0.15729 0.15774 Beta virt. eigenvalues -- 0.16371 0.16919 0.17495 0.18143 0.18296 Beta virt. eigenvalues -- 0.18905 0.19711 0.20661 0.21242 0.22228 Beta virt. eigenvalues -- 0.22439 0.22889 0.23185 0.23731 0.23963 Beta virt. eigenvalues -- 0.24167 0.24937 0.25086 0.25488 0.25725 Beta virt. eigenvalues -- 0.26018 0.27086 0.27356 0.27719 0.28322 Beta virt. eigenvalues -- 0.28635 0.29368 0.29668 0.30376 0.31109 Beta virt. eigenvalues -- 0.31622 0.32128 0.32598 0.32936 0.33395 Beta virt. eigenvalues -- 0.33911 0.34613 0.34839 0.35264 0.36053 Beta virt. eigenvalues -- 0.36368 0.36600 0.37052 0.37712 0.38306 Beta virt. eigenvalues -- 0.38815 0.39142 0.39398 0.39992 0.40277 Beta virt. eigenvalues -- 0.40502 0.41033 0.41339 0.41748 0.41943 Beta virt. eigenvalues -- 0.42631 0.42699 0.43739 0.43938 0.44534 Beta virt. eigenvalues -- 0.44728 0.45052 0.45385 0.46094 0.46425 Beta virt. eigenvalues -- 0.47064 0.47525 0.47679 0.47904 0.48795 Beta virt. eigenvalues -- 0.49165 0.49393 0.50037 0.51083 0.51255 Beta virt. eigenvalues -- 0.51594 0.52242 0.53313 0.53697 0.54073 Beta virt. eigenvalues -- 0.54242 0.54475 0.55484 0.55593 0.56306 Beta virt. eigenvalues -- 0.56634 0.57063 0.58173 0.58698 0.59049 Beta virt. eigenvalues -- 0.59586 0.59763 0.60677 0.60923 0.61361 Beta virt. eigenvalues -- 0.62301 0.62769 0.62960 0.63924 0.64225 Beta virt. eigenvalues -- 0.64695 0.65858 0.66682 0.67318 0.67757 Beta virt. eigenvalues -- 0.68216 0.69255 0.70017 0.70523 0.71240 Beta virt. eigenvalues -- 0.71516 0.72698 0.73230 0.73671 0.74338 Beta virt. eigenvalues -- 0.75282 0.75423 0.75864 0.77247 0.77414 Beta virt. eigenvalues -- 0.78151 0.78466 0.79547 0.80474 0.80966 Beta virt. eigenvalues -- 0.81643 0.81754 0.82777 0.83253 0.83494 Beta virt. eigenvalues -- 0.84177 0.84501 0.85202 0.85359 0.86808 Beta virt. eigenvalues -- 0.87072 0.88002 0.88477 0.89731 0.89980 Beta virt. eigenvalues -- 0.90634 0.91300 0.91643 0.91965 0.92685 Beta virt. eigenvalues -- 0.93862 0.94289 0.94722 0.95302 0.95686 Beta virt. eigenvalues -- 0.96230 0.96660 0.97349 0.97910 0.98311 Beta virt. eigenvalues -- 0.98999 0.99453 1.00138 1.00828 1.01697 Beta virt. eigenvalues -- 1.02243 1.03260 1.03586 1.03776 1.05326 Beta virt. eigenvalues -- 1.05693 1.06060 1.06483 1.06841 1.07131 Beta virt. eigenvalues -- 1.08190 1.09139 1.09330 1.09823 1.10794 Beta virt. eigenvalues -- 1.11592 1.12432 1.12840 1.14459 1.14767 Beta virt. eigenvalues -- 1.15240 1.16068 1.16390 1.17451 1.17785 Beta virt. eigenvalues -- 1.18780 1.18957 1.19605 1.19791 1.20409 Beta virt. eigenvalues -- 1.22069 1.22159 1.22599 1.24054 1.25066 Beta virt. eigenvalues -- 1.25596 1.26165 1.26556 1.28028 1.28492 Beta virt. eigenvalues -- 1.29325 1.29859 1.31391 1.31745 1.32408 Beta virt. eigenvalues -- 1.33376 1.34312 1.34569 1.34823 1.35779 Beta virt. eigenvalues -- 1.36114 1.36315 1.37677 1.38730 1.39141 Beta virt. eigenvalues -- 1.40213 1.40980 1.41630 1.41994 1.43044 Beta virt. eigenvalues -- 1.43830 1.44402 1.45010 1.45941 1.46662 Beta virt. eigenvalues -- 1.47817 1.48043 1.48779 1.48991 1.49818 Beta virt. eigenvalues -- 1.50127 1.50403 1.51206 1.52517 1.52707 Beta virt. eigenvalues -- 1.53370 1.54446 1.54723 1.55191 1.56197 Beta virt. eigenvalues -- 1.56392 1.56695 1.58783 1.59008 1.60061 Beta virt. eigenvalues -- 1.60755 1.61457 1.62316 1.62660 1.63235 Beta virt. eigenvalues -- 1.63897 1.64215 1.65312 1.65572 1.66260 Beta virt. eigenvalues -- 1.66896 1.67904 1.68623 1.68986 1.69823 Beta virt. eigenvalues -- 1.70708 1.71326 1.72063 1.72565 1.73087 Beta virt. eigenvalues -- 1.73603 1.74538 1.74642 1.76610 1.76902 Beta virt. eigenvalues -- 1.77369 1.78555 1.79134 1.79804 1.80634 Beta virt. eigenvalues -- 1.81436 1.82258 1.83218 1.84070 1.85316 Beta virt. eigenvalues -- 1.85832 1.86147 1.87162 1.88395 1.90071 Beta virt. eigenvalues -- 1.90374 1.90857 1.91285 1.91826 1.93640 Beta virt. eigenvalues -- 1.94825 1.95628 1.96398 1.97216 1.97591 Beta virt. eigenvalues -- 1.98920 1.99872 2.01903 2.02152 2.02404 Beta virt. eigenvalues -- 2.02716 2.04020 2.05052 2.06035 2.06755 Beta virt. eigenvalues -- 2.07403 2.08391 2.09258 2.09923 2.10365 Beta virt. eigenvalues -- 2.11816 2.12976 2.13670 2.15534 2.15909 Beta virt. eigenvalues -- 2.17381 2.18225 2.19484 2.19985 2.20826 Beta virt. eigenvalues -- 2.22130 2.24505 2.24953 2.25835 2.26667 Beta virt. eigenvalues -- 2.27703 2.29472 2.31020 2.31381 2.32235 Beta virt. eigenvalues -- 2.33422 2.33845 2.35872 2.37413 2.37719 Beta virt. eigenvalues -- 2.39714 2.40820 2.42565 2.43899 2.44316 Beta virt. eigenvalues -- 2.46321 2.47207 2.47592 2.49892 2.50686 Beta virt. eigenvalues -- 2.52951 2.54015 2.55052 2.56894 2.57983 Beta virt. eigenvalues -- 2.59251 2.59978 2.60492 2.63757 2.65186 Beta virt. eigenvalues -- 2.66983 2.68498 2.69327 2.71466 2.75053 Beta virt. eigenvalues -- 2.76003 2.77916 2.82046 2.83209 2.84084 Beta virt. eigenvalues -- 2.85472 2.88122 2.90227 2.91655 2.93420 Beta virt. eigenvalues -- 2.94136 2.94641 2.96479 3.00104 3.01487 Beta virt. eigenvalues -- 3.02665 3.05343 3.06613 3.08739 3.10711 Beta virt. eigenvalues -- 3.13121 3.14406 3.16942 3.20126 3.20631 Beta virt. eigenvalues -- 3.24615 3.25006 3.26422 3.27517 3.28641 Beta virt. eigenvalues -- 3.31865 3.33103 3.34024 3.34675 3.36181 Beta virt. eigenvalues -- 3.37185 3.38661 3.40628 3.42059 3.42816 Beta virt. eigenvalues -- 3.44197 3.44606 3.45247 3.48173 3.49428 Beta virt. eigenvalues -- 3.50256 3.51469 3.51971 3.52956 3.54223 Beta virt. eigenvalues -- 3.54901 3.55403 3.56040 3.57583 3.58583 Beta virt. eigenvalues -- 3.59279 3.60812 3.62071 3.62336 3.64372 Beta virt. eigenvalues -- 3.66542 3.67173 3.67973 3.68779 3.70152 Beta virt. eigenvalues -- 3.71006 3.71974 3.73536 3.75154 3.75300 Beta virt. eigenvalues -- 3.76220 3.77021 3.78317 3.78755 3.80479 Beta virt. eigenvalues -- 3.82312 3.82659 3.83091 3.84645 3.85601 Beta virt. eigenvalues -- 3.86364 3.88607 3.89144 3.89578 3.91167 Beta virt. eigenvalues -- 3.92674 3.93401 3.95690 3.95969 3.97339 Beta virt. eigenvalues -- 3.98762 3.99208 4.01183 4.03329 4.04671 Beta virt. eigenvalues -- 4.04868 4.06230 4.07054 4.08070 4.08542 Beta virt. eigenvalues -- 4.09999 4.10198 4.11515 4.12795 4.13654 Beta virt. eigenvalues -- 4.14743 4.15021 4.18077 4.18595 4.21141 Beta virt. eigenvalues -- 4.21946 4.23111 4.24929 4.25737 4.26776 Beta virt. eigenvalues -- 4.27412 4.28304 4.28686 4.31586 4.32044 Beta virt. eigenvalues -- 4.33359 4.34826 4.36694 4.37769 4.40933 Beta virt. eigenvalues -- 4.41714 4.42753 4.43647 4.45504 4.46575 Beta virt. eigenvalues -- 4.47809 4.49115 4.50749 4.52318 4.54128 Beta virt. eigenvalues -- 4.55721 4.57270 4.57985 4.60045 4.62163 Beta virt. eigenvalues -- 4.63390 4.63961 4.65487 4.66276 4.66754 Beta virt. eigenvalues -- 4.67677 4.69943 4.70949 4.71876 4.73077 Beta virt. eigenvalues -- 4.73357 4.77067 4.77502 4.78290 4.80264 Beta virt. eigenvalues -- 4.82087 4.82590 4.83291 4.85746 4.86131 Beta virt. eigenvalues -- 4.88790 4.88899 4.90369 4.94291 4.95311 Beta virt. eigenvalues -- 4.97457 4.98743 5.00454 5.00834 5.01816 Beta virt. eigenvalues -- 5.03613 5.05548 5.07244 5.08113 5.09100 Beta virt. eigenvalues -- 5.10085 5.12914 5.14591 5.15883 5.16770 Beta virt. eigenvalues -- 5.17141 5.18369 5.19321 5.19883 5.20406 Beta virt. eigenvalues -- 5.22633 5.24206 5.26267 5.27664 5.28309 Beta virt. eigenvalues -- 5.29982 5.30506 5.32305 5.32988 5.37608 Beta virt. eigenvalues -- 5.38273 5.40979 5.42066 5.42660 5.43802 Beta virt. eigenvalues -- 5.45729 5.46459 5.47450 5.51202 5.52567 Beta virt. eigenvalues -- 5.54177 5.56870 5.58609 5.61544 5.62114 Beta virt. eigenvalues -- 5.65768 5.66662 5.69499 5.71466 5.73203 Beta virt. eigenvalues -- 5.81251 5.82980 5.83819 5.84432 5.88218 Beta virt. eigenvalues -- 5.90577 5.91780 5.94301 5.96371 6.00677 Beta virt. eigenvalues -- 6.03274 6.03822 6.05261 6.08331 6.09589 Beta virt. eigenvalues -- 6.11196 6.17417 6.19046 6.28245 6.37519 Beta virt. eigenvalues -- 6.40903 6.46062 6.52213 6.55598 6.57314 Beta virt. eigenvalues -- 6.58593 6.60807 6.62918 6.64852 6.66473 Beta virt. eigenvalues -- 6.68081 6.69438 6.71769 6.73610 6.74560 Beta virt. eigenvalues -- 6.75387 6.79734 6.81800 6.92569 6.99944 Beta virt. eigenvalues -- 7.02697 7.04932 7.07408 7.09496 7.11174 Beta virt. eigenvalues -- 7.14118 7.19072 7.20764 7.26089 7.31437 Beta virt. eigenvalues -- 7.34809 7.40912 7.43641 7.52578 7.55203 Beta virt. eigenvalues -- 7.61847 7.70307 7.83880 7.97239 7.99437 Beta virt. eigenvalues -- 8.12602 8.36035 8.46529 14.30733 14.69331 Beta virt. eigenvalues -- 16.74005 17.45432 17.67657 17.78725 18.32118 Beta virt. eigenvalues -- 18.84222 19.50425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.850813 0.459729 0.445872 0.422465 -0.519151 0.095017 2 H 0.459729 0.389228 0.003570 0.001688 -0.039818 -0.011424 3 H 0.445872 0.003570 0.399348 -0.017525 -0.016093 -0.028492 4 H 0.422465 0.001688 -0.017525 0.387724 -0.073655 0.015772 5 C -0.519151 -0.039818 -0.016093 -0.073655 6.283219 -0.485054 6 C 0.095017 -0.011424 -0.028492 0.015772 -0.485054 7.457942 7 H -0.018030 -0.007861 -0.004948 0.001296 0.028586 0.306109 8 H -0.070031 -0.006773 -0.039135 0.007586 -0.219875 0.016797 9 C -0.027010 0.009496 -0.002532 -0.003872 -0.025560 -0.361457 10 H 0.001409 0.000980 -0.000644 -0.000523 -0.048387 0.046722 11 H 0.004233 0.001261 0.000306 0.000216 -0.031357 -0.145172 12 C 0.008764 -0.000820 0.004319 0.001502 -0.024871 0.135032 13 H -0.000241 0.000043 0.000031 -0.000049 0.018650 0.019958 14 H 0.001675 -0.000711 0.000239 0.000643 -0.005629 -0.042155 15 C -0.123735 -0.044715 -0.008078 -0.012910 -0.374929 -0.092352 16 H 0.005926 -0.000787 0.001853 -0.000920 -0.032579 -0.055611 17 H -0.037735 -0.012668 -0.001292 -0.000672 -0.041832 -0.016901 18 H -0.034748 -0.003825 -0.003169 -0.007527 -0.055443 0.008156 19 O 0.078605 0.003074 0.003926 0.005035 -0.685885 0.058779 20 H -0.016923 0.000210 0.007872 -0.002341 0.075654 -0.031818 21 O 0.002926 0.000693 -0.001218 0.000203 -0.011244 0.046141 22 O -0.008274 0.002786 0.011129 -0.001767 0.053044 -0.216070 7 8 9 10 11 12 1 C -0.018030 -0.070031 -0.027010 0.001409 0.004233 0.008764 2 H -0.007861 -0.006773 0.009496 0.000980 0.001261 -0.000820 3 H -0.004948 -0.039135 -0.002532 -0.000644 0.000306 0.004319 4 H 0.001296 0.007586 -0.003872 -0.000523 0.000216 0.001502 5 C 0.028586 -0.219875 -0.025560 -0.048387 -0.031357 -0.024871 6 C 0.306109 0.016797 -0.361457 0.046722 -0.145172 0.135032 7 H 0.755037 -0.220306 -0.134504 -0.016069 -0.002750 -0.003466 8 H -0.220306 0.866797 0.039569 0.006117 0.002702 -0.010899 9 C -0.134504 0.039569 6.137131 0.385087 0.509904 -0.046675 10 H -0.016069 0.006117 0.385087 0.378009 -0.038255 0.008810 11 H -0.002750 0.002702 0.509904 -0.038255 0.590166 -0.047565 12 C -0.003466 -0.010899 -0.046675 0.008810 -0.047565 5.589169 13 H 0.002891 -0.003032 -0.086431 0.005611 -0.039833 0.425552 14 H 0.000723 0.011143 0.059731 -0.009792 0.026216 0.260296 15 C -0.029230 0.056946 -0.051753 0.001529 -0.005952 -0.011351 16 H -0.003778 0.001657 -0.003002 -0.000993 -0.002702 -0.000012 17 H -0.006977 0.010783 0.001270 -0.000360 -0.002362 -0.001379 18 H 0.000175 0.004030 0.001051 -0.001063 -0.000048 -0.001092 19 O 0.008731 0.056609 0.018720 0.015693 0.001966 -0.025729 20 H 0.000266 -0.008809 0.005792 -0.001693 0.000443 0.000147 21 O 0.013606 -0.021724 0.053938 0.001396 -0.028940 -0.067550 22 O -0.040485 -0.074853 0.013502 0.001853 0.008608 -0.007989 13 14 15 16 17 18 1 C -0.000241 0.001675 -0.123735 0.005926 -0.037735 -0.034748 2 H 0.000043 -0.000711 -0.044715 -0.000787 -0.012668 -0.003825 3 H 0.000031 0.000239 -0.008078 0.001853 -0.001292 -0.003169 4 H -0.000049 0.000643 -0.012910 -0.000920 -0.000672 -0.007527 5 C 0.018650 -0.005629 -0.374929 -0.032579 -0.041832 -0.055443 6 C 0.019958 -0.042155 -0.092352 -0.055611 -0.016901 0.008156 7 H 0.002891 0.000723 -0.029230 -0.003778 -0.006977 0.000175 8 H -0.003032 0.011143 0.056946 0.001657 0.010783 0.004030 9 C -0.086431 0.059731 -0.051753 -0.003002 0.001270 0.001051 10 H 0.005611 -0.009792 0.001529 -0.000993 -0.000360 -0.001063 11 H -0.039833 0.026216 -0.005952 -0.002702 -0.002362 -0.000048 12 C 0.425552 0.260296 -0.011351 -0.000012 -0.001379 -0.001092 13 H 0.457565 -0.070332 -0.002228 0.000364 -0.000120 -0.000120 14 H -0.070332 0.432286 0.003711 0.000138 0.000194 -0.000174 15 C -0.002228 0.003711 6.674910 0.432243 0.451297 0.457604 16 H 0.000364 0.000138 0.432243 0.383405 -0.006014 -0.010042 17 H -0.000120 0.000194 0.451297 -0.006014 0.362580 0.021641 18 H -0.000120 -0.000174 0.457604 -0.010042 0.021641 0.356298 19 O -0.000665 -0.018033 0.095794 0.017168 0.002595 0.002075 20 H 0.000298 0.000569 -0.021864 0.008710 -0.005624 -0.006602 21 O 0.008422 -0.009737 0.000145 0.000190 0.000099 -0.000082 22 O -0.004876 0.013925 -0.003272 -0.000745 0.000282 0.000120 19 20 21 22 1 C 0.078605 -0.016923 0.002926 -0.008274 2 H 0.003074 0.000210 0.000693 0.002786 3 H 0.003926 0.007872 -0.001218 0.011129 4 H 0.005035 -0.002341 0.000203 -0.001767 5 C -0.685885 0.075654 -0.011244 0.053044 6 C 0.058779 -0.031818 0.046141 -0.216070 7 H 0.008731 0.000266 0.013606 -0.040485 8 H 0.056609 -0.008809 -0.021724 -0.074853 9 C 0.018720 0.005792 0.053938 0.013502 10 H 0.015693 -0.001693 0.001396 0.001853 11 H 0.001966 0.000443 -0.028940 0.008608 12 C -0.025729 0.000147 -0.067550 -0.007989 13 H -0.000665 0.000298 0.008422 -0.004876 14 H -0.018033 0.000569 -0.009737 0.013925 15 C 0.095794 -0.021864 0.000145 -0.003272 16 H 0.017168 0.008710 0.000190 -0.000745 17 H 0.002595 -0.005624 0.000099 0.000282 18 H 0.002075 -0.006602 -0.000082 0.000120 19 O 8.915539 0.154255 0.009034 -0.003162 20 H 0.154255 0.781995 -0.001167 0.003238 21 O 0.009034 -0.001167 8.687892 -0.281029 22 O -0.003162 0.003238 -0.281029 9.040871 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014109 0.000383 0.000278 0.000902 0.001527 0.014729 2 H 0.000383 0.005097 0.000135 -0.001309 -0.003706 -0.004235 3 H 0.000278 0.000135 -0.000802 -0.000159 -0.001502 0.001694 4 H 0.000902 -0.001309 -0.000159 0.003234 0.005954 0.002046 5 C 0.001527 -0.003706 -0.001502 0.005954 0.057604 -0.069353 6 C 0.014729 -0.004235 0.001694 0.002046 -0.069353 0.948689 7 H -0.001114 -0.001185 -0.001011 0.000679 -0.010694 0.052410 8 H -0.002634 0.002673 0.002370 -0.001965 0.017527 -0.087359 9 C 0.001376 0.000688 0.000149 -0.000073 0.024856 -0.128259 10 H 0.000027 0.000031 0.000096 -0.000042 0.006389 -0.007655 11 H -0.000060 0.000062 -0.000074 0.000012 -0.002044 -0.007357 12 C -0.000700 -0.000050 0.000274 -0.000038 -0.000299 0.045172 13 H 0.000077 0.000003 -0.000034 0.000007 -0.001217 -0.002702 14 H -0.000298 -0.000006 -0.000192 0.000001 -0.001287 -0.010119 15 C -0.007655 0.000280 0.000537 -0.004984 -0.036497 0.006108 16 H 0.001061 -0.000030 0.000161 0.000158 0.016305 -0.010394 17 H -0.001026 -0.000750 0.000097 -0.000306 0.003488 -0.003515 18 H -0.001473 0.000221 -0.000182 -0.001444 -0.026162 0.005634 19 O -0.003573 0.001004 0.000346 -0.001998 -0.008100 -0.001168 20 H 0.002272 0.000019 -0.000088 0.000948 0.004000 0.000491 21 O 0.000452 0.000031 0.000096 0.000009 0.002364 0.025916 22 O -0.002098 -0.000394 -0.000832 -0.000085 -0.003794 -0.142715 7 8 9 10 11 12 1 C -0.001114 -0.002634 0.001376 0.000027 -0.000060 -0.000700 2 H -0.001185 0.002673 0.000688 0.000031 0.000062 -0.000050 3 H -0.001011 0.002370 0.000149 0.000096 -0.000074 0.000274 4 H 0.000679 -0.001965 -0.000073 -0.000042 0.000012 -0.000038 5 C -0.010694 0.017527 0.024856 0.006389 -0.002044 -0.000299 6 C 0.052410 -0.087359 -0.128259 -0.007655 -0.007357 0.045172 7 H -0.041336 0.013921 0.001728 0.001454 -0.002899 -0.000603 8 H 0.013921 -0.114505 0.019698 -0.002960 0.005199 -0.008259 9 C 0.001728 0.019698 0.045873 0.014001 0.010034 -0.026500 10 H 0.001454 -0.002960 0.014001 0.013013 -0.000444 -0.000951 11 H -0.002899 0.005199 0.010034 -0.000444 0.000054 -0.004738 12 C -0.000603 -0.008259 -0.026500 -0.000951 -0.004738 0.064942 13 H -0.000300 -0.000200 0.000873 0.000016 0.000396 0.000013 14 H -0.000658 0.004797 0.005433 -0.000451 -0.000201 -0.004663 15 C 0.001601 0.001944 -0.010149 -0.002790 0.000878 0.000538 16 H 0.000643 -0.000975 0.002839 -0.000086 0.000222 -0.000123 17 H 0.000580 0.000120 -0.001065 -0.000212 -0.000049 0.000087 18 H -0.000709 0.001230 -0.001898 -0.000069 -0.000045 0.000067 19 O -0.001987 0.003917 0.000092 -0.000279 0.000064 -0.001762 20 H 0.000461 -0.001277 0.001310 0.000063 -0.000002 0.000475 21 O -0.000163 -0.002251 -0.004317 0.000395 -0.001371 -0.016971 22 O -0.001367 -0.006398 0.019346 0.000481 0.002052 -0.003716 13 14 15 16 17 18 1 C 0.000077 -0.000298 -0.007655 0.001061 -0.001026 -0.001473 2 H 0.000003 -0.000006 0.000280 -0.000030 -0.000750 0.000221 3 H -0.000034 -0.000192 0.000537 0.000161 0.000097 -0.000182 4 H 0.000007 0.000001 -0.004984 0.000158 -0.000306 -0.001444 5 C -0.001217 -0.001287 -0.036497 0.016305 0.003488 -0.026162 6 C -0.002702 -0.010119 0.006108 -0.010394 -0.003515 0.005634 7 H -0.000300 -0.000658 0.001601 0.000643 0.000580 -0.000709 8 H -0.000200 0.004797 0.001944 -0.000975 0.000120 0.001230 9 C 0.000873 0.005433 -0.010149 0.002839 -0.001065 -0.001898 10 H 0.000016 -0.000451 -0.002790 -0.000086 -0.000212 -0.000069 11 H 0.000396 -0.000201 0.000878 0.000222 -0.000049 -0.000045 12 C 0.000013 -0.004663 0.000538 -0.000123 0.000087 0.000067 13 H -0.003466 0.001445 0.000276 -0.000010 0.000027 0.000018 14 H 0.001445 -0.000752 0.000761 0.000067 0.000081 -0.000008 15 C 0.000276 0.000761 0.064306 -0.012473 0.001253 0.021594 16 H -0.000010 0.000067 -0.012473 0.003200 0.000552 -0.004658 17 H 0.000027 0.000081 0.001253 0.000552 0.001496 -0.000042 18 H 0.000018 -0.000008 0.021594 -0.004658 -0.000042 0.014796 19 O 0.000135 0.000767 0.006155 -0.001358 -0.000204 0.002686 20 H -0.000075 -0.000297 -0.005259 0.000534 -0.000238 -0.001260 21 O 0.000313 -0.001323 -0.001378 -0.000009 -0.000142 -0.000077 22 O 0.002016 0.003639 0.005375 0.000118 0.000497 0.000274 19 20 21 22 1 C -0.003573 0.002272 0.000452 -0.002098 2 H 0.001004 0.000019 0.000031 -0.000394 3 H 0.000346 -0.000088 0.000096 -0.000832 4 H -0.001998 0.000948 0.000009 -0.000085 5 C -0.008100 0.004000 0.002364 -0.003794 6 C -0.001168 0.000491 0.025916 -0.142715 7 H -0.001987 0.000461 -0.000163 -0.001367 8 H 0.003917 -0.001277 -0.002251 -0.006398 9 C 0.000092 0.001310 -0.004317 0.019346 10 H -0.000279 0.000063 0.000395 0.000481 11 H 0.000064 -0.000002 -0.001371 0.002052 12 C -0.001762 0.000475 -0.016971 -0.003716 13 H 0.000135 -0.000075 0.000313 0.002016 14 H 0.000767 -0.000297 -0.001323 0.003639 15 C 0.006155 -0.005259 -0.001378 0.005375 16 H -0.001358 0.000534 -0.000009 0.000118 17 H -0.000204 -0.000238 -0.000142 0.000497 18 H 0.002686 -0.001260 -0.000077 0.000274 19 O 0.004405 -0.001646 -0.000545 0.002485 20 H -0.001646 0.000657 0.000197 -0.001163 21 O -0.000545 0.000197 0.117785 -0.042043 22 O 0.002485 -0.001163 -0.042043 0.548214 Mulliken charges and spin densities: 1 2 1 C -1.521556 0.016561 2 H 0.256644 -0.001037 3 H 0.244661 0.001356 4 H 0.277631 0.001545 5 C 2.232210 -0.024644 6 C -0.719918 0.628058 7 H 0.370984 0.009450 8 H 0.594701 -0.155387 9 C -0.492395 -0.023966 10 H 0.264563 0.020025 11 H 0.198913 -0.000312 12 C -0.184193 0.042193 13 H 0.268540 -0.002390 14 H 0.345074 -0.003260 15 C -1.391811 0.030421 16 H 0.265528 -0.004254 17 H 0.283196 0.000729 18 H 0.272788 0.008494 19 O -0.714125 -0.000564 20 H 0.057395 0.000121 21 O -0.401994 0.076967 22 O -0.506835 0.379893 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.742620 0.018425 5 C 2.232210 -0.024644 6 C -0.348934 0.637508 9 C -0.028919 -0.004252 12 C 0.429420 0.036543 15 C -0.570298 0.035389 19 O -0.656730 -0.000443 21 O -0.401994 0.076967 22 O 0.087866 0.224507 Electronic spatial extent (au): = 1358.8629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5010 Y= -2.1207 Z= -0.1270 Tot= 4.0952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8020 YY= -57.2852 ZZ= -54.1559 XY= 6.6595 XZ= 0.2812 YZ= 0.4353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7210 YY= -1.2042 ZZ= 1.9251 XY= 6.6595 XZ= 0.2812 YZ= 0.4353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.0262 YYY= -0.9013 ZZZ= 7.0886 XYY= -2.4251 XXY= -10.3180 XXZ= 14.1110 XZZ= 3.2389 YZZ= 2.1053 YYZ= 1.9775 XYZ= 0.4858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1136.3215 YYYY= -412.6258 ZZZZ= -201.3249 XXXY= 24.1427 XXXZ= 15.6380 YYYX= 0.3182 YYYZ= -1.0525 ZZZX= 19.1453 ZZZY= -0.0068 XXYY= -258.3623 XXZZ= -205.4217 YYZZ= -108.5366 XXYZ= 0.3254 YYXZ= 1.2726 ZZXY= 1.4176 N-N= 5.116524420872D+02 E-N=-2.103758599043D+03 KE= 4.592812167412D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01107 12.44863 4.44198 4.15242 2 H(1) -0.00020 -0.88251 -0.31490 -0.29437 3 H(1) -0.00027 -1.18904 -0.42428 -0.39662 4 H(1) 0.00004 0.16577 0.05915 0.05529 5 C(13) -0.01245 -13.99270 -4.99294 -4.66746 6 C(13) 0.07587 85.28824 30.43296 28.44909 7 H(1) -0.00364 -16.24951 -5.79823 -5.42025 8 H(1) -0.02393 -106.97596 -38.17168 -35.68334 9 C(13) 0.00036 0.40766 0.14546 0.13598 10 H(1) 0.01338 59.81193 21.34238 19.95111 11 H(1) 0.00099 4.43498 1.58251 1.47935 12 C(13) 0.00459 5.15608 1.83982 1.71988 13 H(1) -0.00035 -1.56799 -0.55950 -0.52302 14 H(1) 0.00054 2.39542 0.85474 0.79902 15 C(13) 0.02599 29.21260 10.42378 9.74427 16 H(1) -0.00044 -1.95353 -0.69707 -0.65163 17 H(1) 0.00001 0.03012 0.01075 0.01005 18 H(1) 0.00304 13.57786 4.84492 4.52909 19 O(17) 0.00038 -0.22891 -0.08168 -0.07636 20 H(1) -0.00031 -1.37314 -0.48997 -0.45803 21 O(17) 0.02117 -12.83564 -4.58007 -4.28151 22 O(17) 0.03302 -20.01555 -7.14204 -6.67647 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005366 0.005346 -0.010712 2 Atom 0.003549 -0.000034 -0.003515 3 Atom 0.001680 0.003231 -0.004911 4 Atom 0.003044 -0.001016 -0.002028 5 Atom 0.010990 -0.006863 -0.004127 6 Atom -0.028466 0.317783 -0.289317 7 Atom -0.027856 -0.014541 0.042398 8 Atom 0.079028 0.009162 -0.088190 9 Atom -0.009542 0.028898 -0.019356 10 Atom -0.004905 0.006377 -0.001471 11 Atom -0.001402 0.005957 -0.004555 12 Atom 0.026128 -0.004395 -0.021733 13 Atom 0.000939 0.004173 -0.005112 14 Atom -0.003944 -0.002449 0.006393 15 Atom 0.020562 0.000601 -0.021164 16 Atom 0.001702 0.003829 -0.005531 17 Atom 0.005080 -0.004878 -0.000203 18 Atom 0.003995 -0.002321 -0.001674 19 Atom -0.002726 -0.007332 0.010058 20 Atom 0.000370 -0.002802 0.002433 21 Atom 0.090582 -0.174699 0.084117 22 Atom 0.525421 -0.229296 -0.296125 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014636 0.001046 0.000239 2 Atom 0.005244 -0.002311 -0.001719 3 Atom 0.004987 0.002396 0.004110 4 Atom 0.002393 0.002229 0.001013 5 Atom -0.010835 0.015314 -0.005694 6 Atom -0.453620 -0.125159 0.181869 7 Atom -0.017540 -0.014866 -0.008806 8 Atom -0.144104 -0.071946 0.052999 9 Atom -0.016590 -0.009541 0.010730 10 Atom 0.000295 0.001684 -0.005757 11 Atom 0.004820 0.002869 0.004272 12 Atom -0.031568 -0.033266 0.012251 13 Atom 0.005659 -0.003143 -0.002805 14 Atom -0.000111 -0.001721 -0.005231 15 Atom -0.029967 -0.001775 0.001011 16 Atom -0.004674 0.001300 -0.001352 17 Atom -0.002781 -0.004663 0.001346 18 Atom -0.000777 0.003302 0.000994 19 Atom -0.001796 0.004540 0.001604 20 Atom -0.000500 0.003427 0.000064 21 Atom -0.182391 -0.336452 0.129839 22 Atom -0.971701 -0.915686 0.638268 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0109 -1.467 -0.524 -0.489 -0.2498 0.2107 0.9451 1 C(13) Bbb -0.0091 -1.219 -0.435 -0.407 -0.6611 0.6760 -0.3255 Bcc 0.0200 2.686 0.959 0.896 0.7074 0.7062 0.0296 Baa -0.0042 -2.262 -0.807 -0.755 0.1297 0.2322 0.9640 2 H(1) Bbb -0.0038 -2.016 -0.719 -0.673 -0.6012 0.7916 -0.1098 Bcc 0.0080 4.278 1.527 1.427 0.7885 0.5653 -0.2423 Baa -0.0066 -3.543 -1.264 -1.182 -0.0513 -0.3617 0.9309 3 H(1) Bbb -0.0024 -1.299 -0.464 -0.433 0.7993 -0.5737 -0.1789 Bcc 0.0091 4.842 1.728 1.615 0.5987 0.7349 0.3185 Baa -0.0029 -1.537 -0.548 -0.513 -0.3073 -0.1186 0.9442 4 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 -0.4130 0.9105 -0.0200 Bcc 0.0050 2.670 0.953 0.891 0.8573 0.3961 0.3288 Baa -0.0139 -1.870 -0.667 -0.624 -0.5914 -0.3052 0.7464 5 C(13) Bbb -0.0112 -1.507 -0.538 -0.503 0.1176 0.8831 0.4542 Bcc 0.0252 3.377 1.205 1.126 0.7978 -0.3564 0.4863 Baa -0.3409 -45.743 -16.322 -15.258 0.8149 0.5769 -0.0567 6 C(13) Bbb -0.3396 -45.567 -16.260 -15.200 0.1736 -0.1495 0.9734 Bcc 0.6805 91.310 32.582 30.458 -0.5530 0.8030 0.2220 Baa -0.0434 -23.168 -8.267 -7.728 0.8102 0.5521 0.1970 7 H(1) Bbb -0.0025 -1.315 -0.469 -0.439 -0.5592 0.8287 -0.0226 Bcc 0.0459 24.484 8.736 8.167 -0.1757 -0.0918 0.9801 Baa -0.1149 -61.303 -21.874 -20.448 0.3643 0.0255 0.9309 8 H(1) Bbb -0.1035 -55.222 -19.705 -18.420 0.5436 0.8058 -0.2348 Bcc 0.2184 116.525 41.579 38.869 0.7561 -0.5916 -0.2797 Baa -0.0252 -3.380 -1.206 -1.127 0.5095 -0.0144 0.8604 9 C(13) Bbb -0.0130 -1.747 -0.623 -0.583 0.7816 0.4260 -0.4557 Bcc 0.0382 5.127 1.829 1.710 -0.3599 0.9046 0.2283 Baa -0.0064 -3.392 -1.211 -1.132 0.7497 -0.2870 -0.5964 10 H(1) Bbb -0.0031 -1.644 -0.587 -0.548 0.6608 0.3751 0.6501 Bcc 0.0094 5.036 1.797 1.680 -0.0371 0.8815 -0.4708 Baa -0.0065 -3.458 -1.234 -1.153 -0.3477 -0.1812 0.9199 11 H(1) Bbb -0.0036 -1.941 -0.693 -0.647 0.8316 -0.5127 0.2133 Bcc 0.0101 5.399 1.926 1.801 0.4330 0.8392 0.3290 Baa -0.0394 -5.281 -1.885 -1.762 0.5079 0.1622 0.8460 12 C(13) Bbb -0.0213 -2.857 -1.020 -0.953 0.3262 0.8728 -0.3632 Bcc 0.0607 8.139 2.904 2.715 0.7972 -0.4604 -0.3904 Baa -0.0065 -3.452 -1.232 -1.152 0.3507 0.0599 0.9346 13 H(1) Bbb -0.0031 -1.673 -0.597 -0.558 0.7246 -0.6495 -0.2303 Bcc 0.0096 5.125 1.829 1.710 0.5932 0.7580 -0.2712 Baa -0.0054 -2.883 -1.029 -0.962 0.5359 0.7400 0.4064 14 H(1) Bbb -0.0036 -1.919 -0.685 -0.640 0.8362 -0.5318 -0.1344 Bcc 0.0090 4.802 1.713 1.602 -0.1167 -0.4118 0.9038 Baa -0.0214 -2.867 -1.023 -0.956 0.3263 0.4059 0.8537 15 C(13) Bbb -0.0209 -2.801 -0.999 -0.934 0.4859 0.7027 -0.5197 Bcc 0.0422 5.667 2.022 1.890 0.8108 -0.5844 -0.0320 Baa -0.0058 -3.095 -1.104 -1.032 -0.1217 0.0799 0.9893 16 H(1) Bbb -0.0020 -1.078 -0.385 -0.360 0.7754 0.6299 0.0446 Bcc 0.0078 4.173 1.489 1.392 -0.6196 0.7726 -0.1386 Baa -0.0056 -2.991 -1.067 -0.998 0.2360 0.9710 -0.0382 17 H(1) Bbb -0.0029 -1.548 -0.552 -0.516 0.4811 -0.0826 0.8727 Bcc 0.0085 4.539 1.620 1.514 0.8443 -0.2243 -0.4867 Baa -0.0041 -2.167 -0.773 -0.723 -0.3565 -0.5783 0.7338 18 H(1) Bbb -0.0015 -0.780 -0.278 -0.260 -0.2107 0.8150 0.5398 Bcc 0.0055 2.947 1.052 0.983 0.9102 -0.0379 0.4124 Baa -0.0085 0.615 0.219 0.205 0.4181 0.8905 -0.1793 19 O(17) Bbb -0.0031 0.221 0.079 0.074 0.8587 -0.4519 -0.2419 Bcc 0.0116 -0.836 -0.298 -0.279 0.2964 0.0528 0.9536 Baa -0.0030 -1.619 -0.578 -0.540 0.3822 0.8896 -0.2500 20 H(1) Bbb -0.0020 -1.042 -0.372 -0.348 0.7046 -0.4556 -0.5440 Bcc 0.0050 2.661 0.950 0.888 0.5978 -0.0318 0.8010 Baa -0.2827 20.453 7.298 6.822 0.6522 0.6657 0.3626 21 O(17) Bbb -0.2141 15.489 5.527 5.167 -0.3241 0.6772 -0.6606 Bcc 0.4967 -35.942 -12.825 -11.989 0.6853 -0.3133 -0.6574 Baa -0.9025 65.304 23.302 21.783 0.1353 0.7775 -0.6141 22 O(17) Bbb -0.8857 64.086 22.868 21.377 0.6737 0.3823 0.6324 Bcc 1.7882 -129.391 -46.170 -43.160 0.7265 -0.4993 -0.4721 --------------------------------------------------------------------------------- 1\1\GINC-NODE345\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M004\\0,2\C,1.8483486518,1.5036853453,-0.1233707945\H,2.0407515786,1. 7432485647,-1.1695192278\H,1.1066513033,2.20017632,0.2648566645\H,2.78 045618,1.6416979986,0.4288953734\C,1.34893645,0.0678089884,0.023681670 6\C,0.0878946146,-0.1402644726,-0.7883324385\H,0.2563856648,-0.0054339 543,-1.8538889363\H,-0.7450415194,0.8949427738,-0.5004246885\C,-0.8380 368142,-1.2703367947,-0.4228900207\H,-0.3030992087,-2.0503048444,0.124 0302142\H,-1.2714381088,-1.709518716,-1.3199536116\C,-1.9881568066,-0. 7807732268,0.4805345897\H,-2.7682127964,-1.5358391884,0.5681190388\H,- 1.6100440609,-0.5057286342,1.4651389763\C,2.4265676899,-0.9234033214,- 0.4323523763\H,2.0738514584,-1.9484163597,-0.32374492\H,2.698379625,-0 .754057961,-1.4743378405\H,3.326555309,-0.8035838548,0.1750541013\O,1. 0061427852,-0.1949528545,1.3822087484\H,1.7750271955,-0.0299835398,1.9 287937544\O,-2.6038646439,0.3330206537,-0.1276704279\O,-1.7126055474,1 .3951320779,-0.0542328493\\Version=EM64L-G09RevD.01\State=2-A\HF=-462. 0019189\S2=0.758214\S2-1=0.\S2A=0.750039\RMSD=8.595e-09\RMSF=1.646e-06 \Dipole=1.3809542,-0.8270522,-0.0694228\Quadrupole=-0.5794721,-0.85866 ,1.4381321,4.9500746,0.2943867,0.2654916\PG=C01 [X(C6H13O3)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 8 days 8 hours 10 minutes 55.9 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 16:25:08 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-15-ts004-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.8483486518,1.5036853453,-0.1233707945 H,0,2.0407515786,1.7432485647,-1.1695192278 H,0,1.1066513033,2.20017632,0.2648566645 H,0,2.78045618,1.6416979986,0.4288953734 C,0,1.34893645,0.0678089884,0.0236816706 C,0,0.0878946146,-0.1402644726,-0.7883324385 H,0,0.2563856648,-0.0054339543,-1.8538889363 H,0,-0.7450415194,0.8949427738,-0.5004246885 C,0,-0.8380368142,-1.2703367947,-0.4228900207 H,0,-0.3030992087,-2.0503048444,0.1240302142 H,0,-1.2714381088,-1.709518716,-1.3199536116 C,0,-1.9881568066,-0.7807732268,0.4805345897 H,0,-2.7682127964,-1.5358391884,0.5681190388 H,0,-1.6100440609,-0.5057286342,1.4651389763 C,0,2.4265676899,-0.9234033214,-0.4323523763 H,0,2.0738514584,-1.9484163597,-0.32374492 H,0,2.698379625,-0.754057961,-1.4743378405 H,0,3.326555309,-0.8035838548,0.1750541013 O,0,1.0061427852,-0.1949528545,1.3822087484 H,0,1.7750271955,-0.0299835398,1.9287937544 O,0,-2.6038646439,0.3330206537,-0.1276704279 O,0,-1.7126055474,1.3951320779,-0.0542328493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5273 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5142 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5335 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4255 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.506 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1771 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5423 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.09 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4105 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0924 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9577 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7664 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.8663 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8936 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6734 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1355 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4365 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4788 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.4411 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 110.1006 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.6897 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.5864 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.4651 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 112.3014 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 119.0137 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 115.2255 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.8635 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 110.3343 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.2508 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 108.6257 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 107.3681 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 108.2898 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.1698 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.5209 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 108.8803 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 110.5326 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 105.6323 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 109.979 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.5473 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 111.0423 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.0414 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.7952 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.3313 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.0009 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.6084 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.5196 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.5178 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.1265 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 63.4084 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -175.5881 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 62.3201 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -176.145 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -55.1416 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.644 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -56.1091 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 64.8943 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 62.9326 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -158.1097 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -59.0457 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 79.912 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) -177.4623 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -38.5046 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 179.7324 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -59.4131 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 60.1114 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -58.2668 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 62.5878 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -177.8878 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 58.3515 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) 179.206 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -61.2696 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -57.425 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) -177.275 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) 64.1612 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -23.2422 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -143.6238 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 96.163 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 114.5716 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -5.81 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -126.0232 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 167.706 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -69.1625 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) 51.7401 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -70.8264 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 52.3051 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 173.2076 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 46.2915 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 169.423 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -69.6744 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) -70.4259 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) 170.1006 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) 50.8085 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) 51.3271 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848349 1.503685 -0.123371 2 1 0 2.040752 1.743249 -1.169519 3 1 0 1.106651 2.200176 0.264857 4 1 0 2.780456 1.641698 0.428895 5 6 0 1.348936 0.067809 0.023682 6 6 0 0.087895 -0.140264 -0.788332 7 1 0 0.256386 -0.005434 -1.853889 8 1 0 -0.745042 0.894943 -0.500425 9 6 0 -0.838037 -1.270337 -0.422890 10 1 0 -0.303099 -2.050305 0.124030 11 1 0 -1.271438 -1.709519 -1.319954 12 6 0 -1.988157 -0.780773 0.480535 13 1 0 -2.768213 -1.535839 0.568119 14 1 0 -1.610044 -0.505729 1.465139 15 6 0 2.426568 -0.923403 -0.432352 16 1 0 2.073851 -1.948416 -0.323745 17 1 0 2.698380 -0.754058 -1.474338 18 1 0 3.326555 -0.803584 0.175054 19 8 0 1.006143 -0.194953 1.382209 20 1 0 1.775027 -0.029984 1.928794 21 8 0 -2.603865 0.333021 -0.127670 22 8 0 -1.712606 1.395132 -0.054233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090338 0.000000 3 H 1.089007 1.771655 0.000000 4 H 1.092186 1.764201 1.772126 0.000000 5 C 1.527343 2.170123 2.159597 2.165773 0.000000 6 C 2.498788 2.739813 2.761292 3.450641 1.514229 7 H 2.794008 2.590408 3.174390 3.780883 2.173546 8 H 2.690429 2.987968 2.391246 3.721614 2.311619 9 C 3.873187 4.233979 4.037235 4.722179 2.602482 10 H 4.161824 4.643054 4.480382 4.819973 2.688066 11 H 4.635683 4.786944 4.842793 5.541387 3.439566 12 C 4.505799 5.032441 4.302373 5.348897 3.473471 13 H 5.570414 6.074368 5.391136 6.395612 4.451856 14 H 4.303671 5.032656 4.017839 4.996172 3.341004 15 C 2.514074 2.793439 3.461940 2.728870 1.533544 16 H 3.465257 3.787456 4.300320 3.735596 2.170569 17 H 2.764972 2.600371 3.779669 3.060830 2.177275 18 H 2.756382 3.153970 3.736123 2.518345 2.166383 19 O 2.421044 3.367248 2.644848 2.725854 1.425534 20 H 2.562986 3.579735 2.861647 2.460712 1.954628 21 O 4.603551 4.964539 4.172323 5.568960 3.964578 22 O 3.563279 3.930997 2.949258 4.525684 3.337798 6 7 8 9 10 6 C 0.000000 7 H 1.087189 0.000000 8 H 1.359532 1.909293 0.000000 9 C 1.505975 2.201249 2.168662 0.000000 10 H 2.152565 2.899428 3.042982 1.092534 0.000000 11 H 2.143120 2.350157 2.780637 1.088779 1.771695 12 C 2.516002 3.329963 2.305567 1.542279 2.139679 13 H 3.456145 4.166108 3.338219 2.185903 2.557083 14 H 2.845117 3.840547 2.563894 2.178365 2.427425 15 C 2.491871 2.751931 3.656518 3.283001 3.005087 16 H 2.725670 3.069154 4.007751 2.991440 2.420904 17 H 2.768028 2.582214 3.940160 3.725363 3.639219 18 H 3.443404 3.765580 4.463089 4.233110 3.838139 19 O 2.357418 3.327218 2.792638 2.795681 2.596047 20 H 3.200211 4.076219 3.620406 3.727868 3.414305 21 O 2.811768 3.357888 1.977353 2.403343 3.322215 22 O 2.477528 3.012851 1.177054 2.829400 3.726865 11 12 13 14 15 11 H 0.000000 12 C 2.148956 0.000000 13 H 2.415640 1.089166 0.000000 14 H 3.052950 1.089984 1.790845 0.000000 15 C 3.883434 4.510377 5.325576 4.479862 0.000000 16 H 3.498638 4.302344 4.940772 4.341951 1.089429 17 H 4.086097 5.077978 5.887822 5.221562 1.090089 18 H 4.919076 5.323533 6.151170 5.111071 1.092372 19 O 3.844862 3.181514 4.087356 2.635886 2.416791 20 H 4.759848 4.101548 4.975949 3.449640 2.607243 21 O 2.714566 1.410513 2.000942 2.056264 5.193908 22 O 3.381647 2.257536 3.176826 2.435627 4.759342 16 17 18 19 20 16 H 0.000000 17 H 1.772115 0.000000 18 H 1.768816 1.765659 0.000000 19 O 2.669253 3.366916 2.685511 0.000000 20 H 2.973821 3.599746 2.466029 0.957681 0.000000 21 O 5.208112 5.577549 6.045940 3.948499 4.851341 22 O 5.058578 5.108082 5.502733 3.461694 4.257573 21 22 21 O 0.000000 22 O 1.388458 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853291 1.491055 -0.142708 2 1 0 2.051676 1.713356 -1.191547 3 1 0 1.113050 2.196924 0.231093 4 1 0 2.783451 1.633401 0.411737 5 6 0 1.346510 0.059959 0.024370 6 6 0 0.088305 -0.154989 -0.790250 7 1 0 0.262381 -0.037600 -1.856972 8 1 0 -0.741126 0.888403 -0.522471 9 6 0 -0.844576 -1.274951 -0.411598 10 1 0 -0.315833 -2.048724 0.149950 11 1 0 -1.275840 -1.726104 -1.303737 12 6 0 -1.996594 -0.766057 0.478631 13 1 0 -2.780561 -1.516074 0.574299 14 1 0 -1.621790 -0.477398 1.460599 15 6 0 2.421619 -0.943194 -0.411041 16 1 0 2.063626 -1.964755 -0.288121 17 1 0 2.699065 -0.791401 -1.454246 18 1 0 3.319319 -0.818029 0.198669 19 8 0 0.996175 -0.179966 1.385197 20 1 0 1.763268 -0.010006 1.932769 21 8 0 -2.604264 0.340911 -0.149784 22 8 0 -1.708414 1.399939 -0.088718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7282925 1.0666374 0.9421024 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6674524237 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6524420872 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001918865 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.10930472D+03 **** Warning!!: The largest beta MO coefficient is 0.11124823D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 8.99D+01 3.39D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D+01 3.30D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.42D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-02 1.63D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.16D-04 1.83D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.70D-06 1.71D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 3.28D-08 1.14D-05. 48 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 3.87D-10 1.15D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.84D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 5.33D-14 1.17D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 518 with 69 vectors. Isotropic polarizability for W= 0.000000 95.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.31417 -19.29876 -19.26046 -10.35962 -10.33494 Alpha occ. eigenvalues -- -10.30635 -10.29565 -10.28718 -10.28278 -1.24064 Alpha occ. eigenvalues -- -1.14032 -0.98393 -0.92366 -0.86970 -0.80305 Alpha occ. eigenvalues -- -0.77237 -0.71442 -0.68040 -0.61939 -0.60018 Alpha occ. eigenvalues -- -0.57788 -0.55346 -0.54538 -0.53149 -0.51980 Alpha occ. eigenvalues -- -0.51161 -0.49164 -0.48454 -0.45975 -0.45250 Alpha occ. eigenvalues -- -0.45160 -0.44246 -0.42148 -0.40606 -0.37472 Alpha occ. eigenvalues -- -0.34266 -0.29338 Alpha virt. eigenvalues -- 0.02448 0.03316 0.03605 0.04078 0.05023 Alpha virt. eigenvalues -- 0.05306 0.05626 0.06050 0.06413 0.07592 Alpha virt. eigenvalues -- 0.07794 0.07900 0.08711 0.09578 0.10847 Alpha virt. eigenvalues -- 0.11135 0.11181 0.11430 0.12222 0.12444 Alpha virt. eigenvalues -- 0.12883 0.13356 0.13723 0.14252 0.14335 Alpha virt. eigenvalues -- 0.14608 0.15295 0.15500 0.15660 0.16227 Alpha virt. eigenvalues -- 0.16798 0.17397 0.18054 0.18180 0.18805 Alpha virt. eigenvalues -- 0.19616 0.20445 0.20949 0.22104 0.22211 Alpha virt. eigenvalues -- 0.22791 0.23071 0.23514 0.23801 0.24018 Alpha virt. eigenvalues -- 0.24845 0.24925 0.25320 0.25613 0.25881 Alpha virt. eigenvalues -- 0.26959 0.27158 0.27579 0.28183 0.28480 Alpha virt. eigenvalues -- 0.29201 0.29517 0.30240 0.30955 0.31455 Alpha virt. eigenvalues -- 0.31933 0.32433 0.32784 0.33326 0.33723 Alpha virt. eigenvalues -- 0.34541 0.34736 0.35144 0.35940 0.36300 Alpha virt. eigenvalues -- 0.36454 0.36802 0.37536 0.37902 0.38681 Alpha virt. eigenvalues -- 0.39040 0.39338 0.39855 0.40198 0.40373 Alpha virt. eigenvalues -- 0.40925 0.41217 0.41662 0.41845 0.42518 Alpha virt. eigenvalues -- 0.42597 0.43662 0.43843 0.44426 0.44491 Alpha virt. eigenvalues -- 0.44860 0.45302 0.45916 0.46325 0.46826 Alpha virt. eigenvalues -- 0.47431 0.47561 0.47694 0.48401 0.48814 Alpha virt. eigenvalues -- 0.49318 0.49956 0.50823 0.51158 0.51424 Alpha virt. eigenvalues -- 0.52137 0.53227 0.53604 0.54000 0.54126 Alpha virt. eigenvalues -- 0.54403 0.55408 0.55534 0.56239 0.56555 Alpha virt. eigenvalues -- 0.56870 0.57833 0.58590 0.58970 0.59512 Alpha virt. eigenvalues -- 0.59678 0.60489 0.60772 0.61325 0.62250 Alpha virt. eigenvalues -- 0.62691 0.62847 0.63677 0.64165 0.64528 Alpha virt. eigenvalues -- 0.65791 0.66355 0.67210 0.67663 0.68127 Alpha virt. eigenvalues -- 0.69175 0.69931 0.70463 0.71130 0.71452 Alpha virt. eigenvalues -- 0.72443 0.73109 0.73582 0.74242 0.75196 Alpha virt. eigenvalues -- 0.75345 0.75792 0.77127 0.77254 0.78097 Alpha virt. eigenvalues -- 0.78400 0.79423 0.80403 0.80909 0.81564 Alpha virt. eigenvalues -- 0.81697 0.82595 0.83190 0.83440 0.84076 Alpha virt. eigenvalues -- 0.84411 0.85127 0.85271 0.86748 0.86998 Alpha virt. eigenvalues -- 0.87869 0.88404 0.89669 0.89931 0.90541 Alpha virt. eigenvalues -- 0.91197 0.91566 0.91912 0.92652 0.93747 Alpha virt. eigenvalues -- 0.94223 0.94674 0.95159 0.95637 0.95924 Alpha virt. eigenvalues -- 0.96556 0.97279 0.97807 0.98234 0.98749 Alpha virt. eigenvalues -- 0.99356 0.99941 1.00722 1.01602 1.02143 Alpha virt. eigenvalues -- 1.03209 1.03413 1.03696 1.05244 1.05622 Alpha virt. eigenvalues -- 1.05980 1.06372 1.06756 1.06982 1.08105 Alpha virt. eigenvalues -- 1.09006 1.09271 1.09772 1.10743 1.11406 Alpha virt. eigenvalues -- 1.12364 1.12813 1.14362 1.14706 1.15138 Alpha virt. eigenvalues -- 1.16036 1.16315 1.17369 1.17640 1.18686 Alpha virt. eigenvalues -- 1.18827 1.19404 1.19745 1.20350 1.22017 Alpha virt. eigenvalues -- 1.22124 1.22568 1.23945 1.25040 1.25542 Alpha virt. eigenvalues -- 1.26091 1.26484 1.27925 1.28403 1.29253 Alpha virt. eigenvalues -- 1.29736 1.31352 1.31702 1.32281 1.33208 Alpha virt. eigenvalues -- 1.34132 1.34536 1.34758 1.35643 1.36029 Alpha virt. eigenvalues -- 1.36241 1.37620 1.38631 1.39090 1.40089 Alpha virt. eigenvalues -- 1.40928 1.41582 1.41886 1.42958 1.43676 Alpha virt. eigenvalues -- 1.44339 1.44894 1.45812 1.46519 1.47734 Alpha virt. eigenvalues -- 1.47963 1.48669 1.48890 1.49782 1.50053 Alpha virt. eigenvalues -- 1.50276 1.51159 1.52383 1.52606 1.53274 Alpha virt. eigenvalues -- 1.54389 1.54619 1.55081 1.56052 1.56271 Alpha virt. eigenvalues -- 1.56572 1.58605 1.58931 1.59986 1.60669 Alpha virt. eigenvalues -- 1.61370 1.62225 1.62585 1.63154 1.63711 Alpha virt. eigenvalues -- 1.64158 1.65178 1.65537 1.66161 1.66852 Alpha virt. eigenvalues -- 1.67691 1.68502 1.68861 1.69615 1.70626 Alpha virt. eigenvalues -- 1.71227 1.71847 1.72338 1.72942 1.73471 Alpha virt. eigenvalues -- 1.74446 1.74515 1.76494 1.76776 1.77304 Alpha virt. eigenvalues -- 1.78359 1.78971 1.79634 1.80342 1.81293 Alpha virt. eigenvalues -- 1.82085 1.82955 1.83690 1.85214 1.85758 Alpha virt. eigenvalues -- 1.85983 1.87052 1.88226 1.89914 1.90185 Alpha virt. eigenvalues -- 1.90716 1.91103 1.91655 1.93450 1.94742 Alpha virt. eigenvalues -- 1.95409 1.96249 1.97046 1.97407 1.98762 Alpha virt. eigenvalues -- 1.99753 2.01791 2.01918 2.02242 2.02483 Alpha virt. eigenvalues -- 2.03924 2.04906 2.05873 2.06527 2.07315 Alpha virt. eigenvalues -- 2.08293 2.09134 2.09784 2.10244 2.11685 Alpha virt. eigenvalues -- 2.12736 2.13524 2.15375 2.15733 2.17217 Alpha virt. eigenvalues -- 2.18157 2.19117 2.19840 2.20658 2.21957 Alpha virt. eigenvalues -- 2.24312 2.24814 2.25721 2.26324 2.27601 Alpha virt. eigenvalues -- 2.29239 2.30715 2.31089 2.32022 2.33022 Alpha virt. eigenvalues -- 2.33495 2.35695 2.37166 2.37483 2.39395 Alpha virt. eigenvalues -- 2.40514 2.42419 2.43786 2.44017 2.46107 Alpha virt. eigenvalues -- 2.46915 2.47370 2.49504 2.50467 2.52596 Alpha virt. eigenvalues -- 2.53723 2.54847 2.56733 2.57612 2.58928 Alpha virt. eigenvalues -- 2.59740 2.60256 2.63433 2.65022 2.66696 Alpha virt. eigenvalues -- 2.68227 2.69002 2.71244 2.74744 2.75766 Alpha virt. eigenvalues -- 2.77789 2.81897 2.82960 2.83837 2.85187 Alpha virt. eigenvalues -- 2.87859 2.89985 2.91338 2.93093 2.93885 Alpha virt. eigenvalues -- 2.94422 2.96134 2.99722 3.01169 3.02411 Alpha virt. eigenvalues -- 3.05074 3.06365 3.08589 3.10423 3.12749 Alpha virt. eigenvalues -- 3.14030 3.16707 3.19769 3.20352 3.24262 Alpha virt. eigenvalues -- 3.24582 3.26089 3.27124 3.28378 3.31653 Alpha virt. eigenvalues -- 3.32849 3.33867 3.34435 3.35948 3.36945 Alpha virt. eigenvalues -- 3.38340 3.40416 3.41744 3.42619 3.43999 Alpha virt. eigenvalues -- 3.44353 3.44895 3.47913 3.49176 3.50152 Alpha virt. eigenvalues -- 3.51217 3.51706 3.52773 3.54090 3.54695 Alpha virt. eigenvalues -- 3.55208 3.55614 3.57230 3.58407 3.59042 Alpha virt. eigenvalues -- 3.60592 3.61642 3.62019 3.64194 3.66257 Alpha virt. eigenvalues -- 3.67022 3.67781 3.68682 3.69738 3.70789 Alpha virt. eigenvalues -- 3.71712 3.73333 3.74662 3.75058 3.75805 Alpha virt. eigenvalues -- 3.76831 3.78151 3.78532 3.80251 3.82030 Alpha virt. eigenvalues -- 3.82387 3.82791 3.84492 3.85291 3.86024 Alpha virt. eigenvalues -- 3.88176 3.88836 3.89418 3.91026 3.92471 Alpha virt. eigenvalues -- 3.93212 3.95442 3.95717 3.96969 3.98572 Alpha virt. eigenvalues -- 3.98927 4.00976 4.03000 4.04458 4.04624 Alpha virt. eigenvalues -- 4.06004 4.06437 4.07833 4.08313 4.09436 Alpha virt. eigenvalues -- 4.10025 4.11280 4.12534 4.13410 4.14477 Alpha virt. eigenvalues -- 4.14735 4.17715 4.18475 4.20838 4.21486 Alpha virt. eigenvalues -- 4.22928 4.24550 4.25527 4.26431 4.27113 Alpha virt. eigenvalues -- 4.28058 4.28518 4.31053 4.31945 4.33102 Alpha virt. eigenvalues -- 4.34666 4.36253 4.37423 4.40695 4.41528 Alpha virt. eigenvalues -- 4.42554 4.43417 4.45402 4.46356 4.47611 Alpha virt. eigenvalues -- 4.48783 4.50621 4.52040 4.53956 4.55465 Alpha virt. eigenvalues -- 4.57071 4.57841 4.59950 4.62052 4.63203 Alpha virt. eigenvalues -- 4.63777 4.65350 4.66096 4.66637 4.67524 Alpha virt. eigenvalues -- 4.69588 4.70857 4.71649 4.72766 4.73057 Alpha virt. eigenvalues -- 4.76769 4.77198 4.78054 4.80162 4.81876 Alpha virt. eigenvalues -- 4.82393 4.83114 4.85583 4.85771 4.88674 Alpha virt. eigenvalues -- 4.88731 4.90077 4.94191 4.95148 4.97214 Alpha virt. eigenvalues -- 4.98510 5.00327 5.00658 5.01705 5.03375 Alpha virt. eigenvalues -- 5.05275 5.07078 5.07947 5.08911 5.09771 Alpha virt. eigenvalues -- 5.12798 5.14413 5.15758 5.16634 5.16866 Alpha virt. eigenvalues -- 5.18195 5.19139 5.19554 5.20165 5.22323 Alpha virt. eigenvalues -- 5.24112 5.26115 5.27584 5.28220 5.29761 Alpha virt. eigenvalues -- 5.30350 5.32106 5.32786 5.37424 5.38096 Alpha virt. eigenvalues -- 5.40734 5.41723 5.42480 5.43679 5.45551 Alpha virt. eigenvalues -- 5.46274 5.47240 5.50951 5.52331 5.54016 Alpha virt. eigenvalues -- 5.56383 5.58509 5.61186 5.61898 5.65375 Alpha virt. eigenvalues -- 5.66370 5.69114 5.71126 5.72994 5.80993 Alpha virt. eigenvalues -- 5.81712 5.83731 5.84225 5.87682 5.90340 Alpha virt. eigenvalues -- 5.91673 5.94143 5.96263 6.00403 6.03183 Alpha virt. eigenvalues -- 6.03649 6.05029 6.08013 6.09476 6.11088 Alpha virt. eigenvalues -- 6.17154 6.18593 6.27638 6.36822 6.40021 Alpha virt. eigenvalues -- 6.45097 6.52090 6.55367 6.56970 6.58449 Alpha virt. eigenvalues -- 6.60183 6.62517 6.64218 6.66275 6.67703 Alpha virt. eigenvalues -- 6.69060 6.71362 6.73062 6.74116 6.74660 Alpha virt. eigenvalues -- 6.79545 6.81267 6.90569 6.99328 7.01845 Alpha virt. eigenvalues -- 7.04063 7.06992 7.08963 7.10183 7.12790 Alpha virt. eigenvalues -- 7.18191 7.20442 7.25303 7.29914 7.33363 Alpha virt. eigenvalues -- 7.39821 7.43510 7.51360 7.54694 7.60061 Alpha virt. eigenvalues -- 7.70136 7.82486 7.96915 7.97726 8.10708 Alpha virt. eigenvalues -- 8.35980 8.46026 14.29419 14.68975 16.73970 Alpha virt. eigenvalues -- 17.45348 17.67543 17.78614 18.31788 18.84002 Alpha virt. eigenvalues -- 19.49974 Beta occ. eigenvalues -- -19.31187 -19.28839 -19.26044 -10.35988 -10.33438 Beta occ. eigenvalues -- -10.29901 -10.29569 -10.28659 -10.28256 -1.22758 Beta occ. eigenvalues -- -1.14004 -0.96530 -0.91462 -0.86514 -0.80150 Beta occ. eigenvalues -- -0.76174 -0.71029 -0.66992 -0.60447 -0.59781 Beta occ. eigenvalues -- -0.57405 -0.54623 -0.53872 -0.52655 -0.51563 Beta occ. eigenvalues -- -0.50877 -0.48892 -0.46373 -0.45466 -0.45034 Beta occ. eigenvalues -- -0.44316 -0.43528 -0.40577 -0.39334 -0.37130 Beta occ. eigenvalues -- -0.32494 Beta virt. eigenvalues -- -0.03624 0.02515 0.03425 0.03696 0.04200 Beta virt. eigenvalues -- 0.05075 0.05390 0.05762 0.06114 0.06586 Beta virt. eigenvalues -- 0.07660 0.07895 0.08050 0.08789 0.09636 Beta virt. eigenvalues -- 0.10928 0.11260 0.11337 0.11554 0.12346 Beta virt. eigenvalues -- 0.12532 0.13071 0.13460 0.13766 0.14362 Beta virt. eigenvalues -- 0.14430 0.14767 0.15450 0.15729 0.15774 Beta virt. eigenvalues -- 0.16371 0.16919 0.17495 0.18143 0.18296 Beta virt. eigenvalues -- 0.18905 0.19711 0.20661 0.21242 0.22228 Beta virt. eigenvalues -- 0.22439 0.22889 0.23185 0.23731 0.23963 Beta virt. eigenvalues -- 0.24167 0.24937 0.25086 0.25488 0.25725 Beta virt. eigenvalues -- 0.26018 0.27086 0.27356 0.27719 0.28322 Beta virt. eigenvalues -- 0.28635 0.29368 0.29668 0.30376 0.31109 Beta virt. eigenvalues -- 0.31622 0.32128 0.32598 0.32936 0.33395 Beta virt. eigenvalues -- 0.33911 0.34613 0.34839 0.35264 0.36053 Beta virt. eigenvalues -- 0.36368 0.36600 0.37052 0.37712 0.38306 Beta virt. eigenvalues -- 0.38815 0.39142 0.39398 0.39992 0.40277 Beta virt. eigenvalues -- 0.40502 0.41033 0.41339 0.41748 0.41943 Beta virt. eigenvalues -- 0.42631 0.42699 0.43739 0.43938 0.44534 Beta virt. eigenvalues -- 0.44728 0.45052 0.45385 0.46094 0.46425 Beta virt. eigenvalues -- 0.47064 0.47525 0.47679 0.47904 0.48795 Beta virt. eigenvalues -- 0.49165 0.49393 0.50037 0.51083 0.51255 Beta virt. eigenvalues -- 0.51594 0.52242 0.53313 0.53697 0.54073 Beta virt. eigenvalues -- 0.54242 0.54475 0.55484 0.55593 0.56306 Beta virt. eigenvalues -- 0.56634 0.57063 0.58173 0.58698 0.59049 Beta virt. eigenvalues -- 0.59586 0.59763 0.60677 0.60923 0.61361 Beta virt. eigenvalues -- 0.62301 0.62769 0.62960 0.63924 0.64225 Beta virt. eigenvalues -- 0.64695 0.65858 0.66682 0.67318 0.67757 Beta virt. eigenvalues -- 0.68216 0.69255 0.70017 0.70523 0.71240 Beta virt. eigenvalues -- 0.71516 0.72698 0.73230 0.73671 0.74338 Beta virt. eigenvalues -- 0.75282 0.75423 0.75864 0.77247 0.77414 Beta virt. eigenvalues -- 0.78151 0.78466 0.79547 0.80474 0.80966 Beta virt. eigenvalues -- 0.81643 0.81754 0.82777 0.83253 0.83494 Beta virt. eigenvalues -- 0.84177 0.84501 0.85202 0.85359 0.86808 Beta virt. eigenvalues -- 0.87072 0.88002 0.88477 0.89731 0.89980 Beta virt. eigenvalues -- 0.90634 0.91300 0.91643 0.91965 0.92685 Beta virt. eigenvalues -- 0.93862 0.94289 0.94722 0.95302 0.95686 Beta virt. eigenvalues -- 0.96230 0.96660 0.97349 0.97910 0.98311 Beta virt. eigenvalues -- 0.98999 0.99453 1.00138 1.00828 1.01697 Beta virt. eigenvalues -- 1.02243 1.03260 1.03586 1.03776 1.05326 Beta virt. eigenvalues -- 1.05693 1.06060 1.06483 1.06841 1.07131 Beta virt. eigenvalues -- 1.08190 1.09139 1.09330 1.09823 1.10794 Beta virt. eigenvalues -- 1.11592 1.12432 1.12840 1.14459 1.14767 Beta virt. eigenvalues -- 1.15240 1.16068 1.16390 1.17451 1.17785 Beta virt. eigenvalues -- 1.18780 1.18957 1.19605 1.19791 1.20409 Beta virt. eigenvalues -- 1.22069 1.22159 1.22599 1.24054 1.25066 Beta virt. eigenvalues -- 1.25596 1.26165 1.26556 1.28028 1.28492 Beta virt. eigenvalues -- 1.29325 1.29859 1.31391 1.31745 1.32408 Beta virt. eigenvalues -- 1.33376 1.34312 1.34569 1.34823 1.35779 Beta virt. eigenvalues -- 1.36114 1.36315 1.37677 1.38730 1.39141 Beta virt. eigenvalues -- 1.40213 1.40980 1.41630 1.41994 1.43044 Beta virt. eigenvalues -- 1.43830 1.44402 1.45010 1.45941 1.46662 Beta virt. eigenvalues -- 1.47817 1.48043 1.48779 1.48991 1.49818 Beta virt. eigenvalues -- 1.50127 1.50403 1.51206 1.52517 1.52707 Beta virt. eigenvalues -- 1.53370 1.54446 1.54723 1.55191 1.56197 Beta virt. eigenvalues -- 1.56392 1.56695 1.58783 1.59008 1.60061 Beta virt. eigenvalues -- 1.60755 1.61457 1.62316 1.62660 1.63235 Beta virt. eigenvalues -- 1.63897 1.64215 1.65312 1.65572 1.66260 Beta virt. eigenvalues -- 1.66896 1.67904 1.68623 1.68986 1.69823 Beta virt. eigenvalues -- 1.70708 1.71326 1.72063 1.72565 1.73087 Beta virt. eigenvalues -- 1.73603 1.74538 1.74642 1.76610 1.76902 Beta virt. eigenvalues -- 1.77369 1.78555 1.79134 1.79804 1.80634 Beta virt. eigenvalues -- 1.81436 1.82258 1.83218 1.84070 1.85316 Beta virt. eigenvalues -- 1.85832 1.86147 1.87162 1.88395 1.90071 Beta virt. eigenvalues -- 1.90374 1.90857 1.91285 1.91826 1.93640 Beta virt. eigenvalues -- 1.94825 1.95628 1.96398 1.97216 1.97591 Beta virt. eigenvalues -- 1.98920 1.99872 2.01903 2.02152 2.02404 Beta virt. eigenvalues -- 2.02716 2.04020 2.05052 2.06035 2.06755 Beta virt. eigenvalues -- 2.07403 2.08391 2.09258 2.09923 2.10365 Beta virt. eigenvalues -- 2.11816 2.12976 2.13670 2.15534 2.15909 Beta virt. eigenvalues -- 2.17381 2.18226 2.19484 2.19985 2.20826 Beta virt. eigenvalues -- 2.22130 2.24505 2.24953 2.25835 2.26667 Beta virt. eigenvalues -- 2.27703 2.29472 2.31020 2.31381 2.32235 Beta virt. eigenvalues -- 2.33421 2.33845 2.35872 2.37413 2.37719 Beta virt. eigenvalues -- 2.39714 2.40820 2.42565 2.43899 2.44316 Beta virt. eigenvalues -- 2.46321 2.47207 2.47592 2.49892 2.50686 Beta virt. eigenvalues -- 2.52951 2.54015 2.55052 2.56894 2.57983 Beta virt. eigenvalues -- 2.59251 2.59978 2.60492 2.63757 2.65186 Beta virt. eigenvalues -- 2.66983 2.68498 2.69327 2.71466 2.75053 Beta virt. eigenvalues -- 2.76003 2.77916 2.82046 2.83209 2.84084 Beta virt. eigenvalues -- 2.85472 2.88122 2.90227 2.91655 2.93420 Beta virt. eigenvalues -- 2.94136 2.94641 2.96479 3.00104 3.01487 Beta virt. eigenvalues -- 3.02665 3.05343 3.06613 3.08739 3.10711 Beta virt. eigenvalues -- 3.13121 3.14406 3.16942 3.20126 3.20631 Beta virt. eigenvalues -- 3.24615 3.25006 3.26422 3.27517 3.28641 Beta virt. eigenvalues -- 3.31865 3.33103 3.34024 3.34675 3.36181 Beta virt. eigenvalues -- 3.37185 3.38661 3.40628 3.42059 3.42816 Beta virt. eigenvalues -- 3.44197 3.44606 3.45247 3.48173 3.49428 Beta virt. eigenvalues -- 3.50256 3.51469 3.51971 3.52956 3.54223 Beta virt. eigenvalues -- 3.54901 3.55403 3.56040 3.57583 3.58583 Beta virt. eigenvalues -- 3.59279 3.60812 3.62071 3.62336 3.64372 Beta virt. eigenvalues -- 3.66542 3.67173 3.67973 3.68779 3.70152 Beta virt. eigenvalues -- 3.71006 3.71974 3.73536 3.75154 3.75300 Beta virt. eigenvalues -- 3.76220 3.77021 3.78317 3.78755 3.80479 Beta virt. eigenvalues -- 3.82312 3.82659 3.83091 3.84645 3.85601 Beta virt. eigenvalues -- 3.86364 3.88607 3.89144 3.89578 3.91167 Beta virt. eigenvalues -- 3.92674 3.93401 3.95690 3.95969 3.97339 Beta virt. eigenvalues -- 3.98762 3.99208 4.01183 4.03329 4.04671 Beta virt. eigenvalues -- 4.04868 4.06230 4.07054 4.08070 4.08542 Beta virt. eigenvalues -- 4.09999 4.10198 4.11515 4.12795 4.13654 Beta virt. eigenvalues -- 4.14743 4.15021 4.18077 4.18595 4.21141 Beta virt. eigenvalues -- 4.21946 4.23111 4.24929 4.25737 4.26776 Beta virt. eigenvalues -- 4.27412 4.28304 4.28686 4.31586 4.32044 Beta virt. eigenvalues -- 4.33359 4.34826 4.36694 4.37769 4.40933 Beta virt. eigenvalues -- 4.41714 4.42753 4.43647 4.45504 4.46575 Beta virt. eigenvalues -- 4.47809 4.49115 4.50749 4.52318 4.54128 Beta virt. eigenvalues -- 4.55721 4.57270 4.57985 4.60045 4.62163 Beta virt. eigenvalues -- 4.63390 4.63961 4.65487 4.66276 4.66754 Beta virt. eigenvalues -- 4.67677 4.69943 4.70949 4.71876 4.73077 Beta virt. eigenvalues -- 4.73357 4.77067 4.77502 4.78290 4.80264 Beta virt. eigenvalues -- 4.82087 4.82590 4.83291 4.85746 4.86131 Beta virt. eigenvalues -- 4.88790 4.88899 4.90369 4.94291 4.95311 Beta virt. eigenvalues -- 4.97457 4.98743 5.00454 5.00834 5.01816 Beta virt. eigenvalues -- 5.03613 5.05548 5.07244 5.08113 5.09100 Beta virt. eigenvalues -- 5.10085 5.12914 5.14591 5.15883 5.16770 Beta virt. eigenvalues -- 5.17141 5.18369 5.19321 5.19883 5.20406 Beta virt. eigenvalues -- 5.22633 5.24206 5.26267 5.27664 5.28309 Beta virt. eigenvalues -- 5.29982 5.30506 5.32305 5.32988 5.37608 Beta virt. eigenvalues -- 5.38273 5.40979 5.42066 5.42660 5.43802 Beta virt. eigenvalues -- 5.45729 5.46459 5.47450 5.51202 5.52567 Beta virt. eigenvalues -- 5.54177 5.56870 5.58609 5.61544 5.62114 Beta virt. eigenvalues -- 5.65767 5.66662 5.69499 5.71466 5.73203 Beta virt. eigenvalues -- 5.81251 5.82980 5.83819 5.84432 5.88218 Beta virt. eigenvalues -- 5.90577 5.91780 5.94301 5.96371 6.00677 Beta virt. eigenvalues -- 6.03274 6.03822 6.05261 6.08331 6.09589 Beta virt. eigenvalues -- 6.11196 6.17417 6.19046 6.28245 6.37519 Beta virt. eigenvalues -- 6.40903 6.46062 6.52213 6.55598 6.57314 Beta virt. eigenvalues -- 6.58593 6.60807 6.62918 6.64852 6.66473 Beta virt. eigenvalues -- 6.68081 6.69438 6.71769 6.73610 6.74560 Beta virt. eigenvalues -- 6.75387 6.79734 6.81800 6.92569 6.99944 Beta virt. eigenvalues -- 7.02697 7.04932 7.07408 7.09496 7.11174 Beta virt. eigenvalues -- 7.14118 7.19072 7.20764 7.26089 7.31437 Beta virt. eigenvalues -- 7.34809 7.40912 7.43641 7.52578 7.55203 Beta virt. eigenvalues -- 7.61847 7.70307 7.83880 7.97239 7.99437 Beta virt. eigenvalues -- 8.12602 8.36035 8.46529 14.30733 14.69331 Beta virt. eigenvalues -- 16.74005 17.45432 17.67657 17.78725 18.32118 Beta virt. eigenvalues -- 18.84222 19.50425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.850815 0.459729 0.445872 0.422465 -0.519152 0.095018 2 H 0.459729 0.389227 0.003570 0.001688 -0.039818 -0.011424 3 H 0.445872 0.003570 0.399347 -0.017525 -0.016093 -0.028492 4 H 0.422465 0.001688 -0.017525 0.387724 -0.073655 0.015772 5 C -0.519152 -0.039818 -0.016093 -0.073655 6.283219 -0.485055 6 C 0.095018 -0.011424 -0.028492 0.015772 -0.485055 7.457943 7 H -0.018031 -0.007861 -0.004948 0.001296 0.028586 0.306108 8 H -0.070031 -0.006773 -0.039135 0.007586 -0.219875 0.016798 9 C -0.027010 0.009496 -0.002532 -0.003872 -0.025560 -0.361457 10 H 0.001409 0.000980 -0.000644 -0.000523 -0.048387 0.046722 11 H 0.004233 0.001261 0.000306 0.000216 -0.031357 -0.145172 12 C 0.008764 -0.000820 0.004319 0.001502 -0.024871 0.135032 13 H -0.000241 0.000043 0.000031 -0.000049 0.018650 0.019958 14 H 0.001675 -0.000711 0.000239 0.000643 -0.005629 -0.042155 15 C -0.123735 -0.044715 -0.008078 -0.012910 -0.374928 -0.092352 16 H 0.005926 -0.000787 0.001853 -0.000920 -0.032579 -0.055611 17 H -0.037735 -0.012668 -0.001292 -0.000672 -0.041833 -0.016901 18 H -0.034748 -0.003825 -0.003169 -0.007527 -0.055443 0.008156 19 O 0.078605 0.003074 0.003926 0.005035 -0.685885 0.058779 20 H -0.016923 0.000210 0.007872 -0.002341 0.075654 -0.031818 21 O 0.002926 0.000693 -0.001218 0.000203 -0.011244 0.046140 22 O -0.008274 0.002786 0.011129 -0.001767 0.053044 -0.216070 7 8 9 10 11 12 1 C -0.018031 -0.070031 -0.027010 0.001409 0.004233 0.008764 2 H -0.007861 -0.006773 0.009496 0.000980 0.001261 -0.000820 3 H -0.004948 -0.039135 -0.002532 -0.000644 0.000306 0.004319 4 H 0.001296 0.007586 -0.003872 -0.000523 0.000216 0.001502 5 C 0.028586 -0.219875 -0.025560 -0.048387 -0.031357 -0.024871 6 C 0.306108 0.016798 -0.361457 0.046722 -0.145172 0.135032 7 H 0.755037 -0.220306 -0.134504 -0.016069 -0.002750 -0.003466 8 H -0.220306 0.866797 0.039569 0.006117 0.002702 -0.010899 9 C -0.134504 0.039569 6.137130 0.385087 0.509904 -0.046675 10 H -0.016069 0.006117 0.385087 0.378009 -0.038255 0.008810 11 H -0.002750 0.002702 0.509904 -0.038255 0.590167 -0.047565 12 C -0.003466 -0.010899 -0.046675 0.008810 -0.047565 5.589170 13 H 0.002891 -0.003032 -0.086431 0.005611 -0.039833 0.425552 14 H 0.000723 0.011143 0.059731 -0.009792 0.026216 0.260296 15 C -0.029230 0.056946 -0.051753 0.001529 -0.005952 -0.011351 16 H -0.003778 0.001657 -0.003002 -0.000993 -0.002702 -0.000012 17 H -0.006977 0.010783 0.001270 -0.000360 -0.002362 -0.001379 18 H 0.000175 0.004030 0.001051 -0.001063 -0.000048 -0.001092 19 O 0.008731 0.056609 0.018720 0.015693 0.001966 -0.025729 20 H 0.000266 -0.008809 0.005792 -0.001693 0.000443 0.000147 21 O 0.013606 -0.021724 0.053938 0.001396 -0.028940 -0.067551 22 O -0.040485 -0.074854 0.013502 0.001853 0.008608 -0.007989 13 14 15 16 17 18 1 C -0.000241 0.001675 -0.123735 0.005926 -0.037735 -0.034748 2 H 0.000043 -0.000711 -0.044715 -0.000787 -0.012668 -0.003825 3 H 0.000031 0.000239 -0.008078 0.001853 -0.001292 -0.003169 4 H -0.000049 0.000643 -0.012910 -0.000920 -0.000672 -0.007527 5 C 0.018650 -0.005629 -0.374928 -0.032579 -0.041833 -0.055443 6 C 0.019958 -0.042155 -0.092352 -0.055611 -0.016901 0.008156 7 H 0.002891 0.000723 -0.029230 -0.003778 -0.006977 0.000175 8 H -0.003032 0.011143 0.056946 0.001657 0.010783 0.004030 9 C -0.086431 0.059731 -0.051753 -0.003002 0.001270 0.001051 10 H 0.005611 -0.009792 0.001529 -0.000993 -0.000360 -0.001063 11 H -0.039833 0.026216 -0.005952 -0.002702 -0.002362 -0.000048 12 C 0.425552 0.260296 -0.011351 -0.000012 -0.001379 -0.001092 13 H 0.457565 -0.070332 -0.002228 0.000364 -0.000120 -0.000120 14 H -0.070332 0.432286 0.003711 0.000138 0.000194 -0.000174 15 C -0.002228 0.003711 6.674907 0.432243 0.451297 0.457604 16 H 0.000364 0.000138 0.432243 0.383406 -0.006014 -0.010042 17 H -0.000120 0.000194 0.451297 -0.006014 0.362580 0.021641 18 H -0.000120 -0.000174 0.457604 -0.010042 0.021641 0.356299 19 O -0.000665 -0.018033 0.095795 0.017168 0.002595 0.002075 20 H 0.000298 0.000569 -0.021864 0.008710 -0.005624 -0.006602 21 O 0.008422 -0.009737 0.000145 0.000190 0.000099 -0.000082 22 O -0.004876 0.013925 -0.003272 -0.000745 0.000282 0.000120 19 20 21 22 1 C 0.078605 -0.016923 0.002926 -0.008274 2 H 0.003074 0.000210 0.000693 0.002786 3 H 0.003926 0.007872 -0.001218 0.011129 4 H 0.005035 -0.002341 0.000203 -0.001767 5 C -0.685885 0.075654 -0.011244 0.053044 6 C 0.058779 -0.031818 0.046140 -0.216070 7 H 0.008731 0.000266 0.013606 -0.040485 8 H 0.056609 -0.008809 -0.021724 -0.074854 9 C 0.018720 0.005792 0.053938 0.013502 10 H 0.015693 -0.001693 0.001396 0.001853 11 H 0.001966 0.000443 -0.028940 0.008608 12 C -0.025729 0.000147 -0.067551 -0.007989 13 H -0.000665 0.000298 0.008422 -0.004876 14 H -0.018033 0.000569 -0.009737 0.013925 15 C 0.095795 -0.021864 0.000145 -0.003272 16 H 0.017168 0.008710 0.000190 -0.000745 17 H 0.002595 -0.005624 0.000099 0.000282 18 H 0.002075 -0.006602 -0.000082 0.000120 19 O 8.915539 0.154255 0.009034 -0.003162 20 H 0.154255 0.781995 -0.001167 0.003238 21 O 0.009034 -0.001167 8.687894 -0.281029 22 O -0.003162 0.003238 -0.281029 9.040870 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014109 0.000383 0.000278 0.000902 0.001527 0.014729 2 H 0.000383 0.005097 0.000135 -0.001309 -0.003706 -0.004234 3 H 0.000278 0.000135 -0.000802 -0.000159 -0.001502 0.001694 4 H 0.000902 -0.001309 -0.000159 0.003234 0.005954 0.002046 5 C 0.001527 -0.003706 -0.001502 0.005954 0.057604 -0.069353 6 C 0.014729 -0.004234 0.001694 0.002046 -0.069353 0.948689 7 H -0.001114 -0.001185 -0.001011 0.000679 -0.010694 0.052410 8 H -0.002634 0.002673 0.002370 -0.001965 0.017527 -0.087359 9 C 0.001376 0.000688 0.000149 -0.000073 0.024856 -0.128259 10 H 0.000027 0.000031 0.000096 -0.000042 0.006389 -0.007655 11 H -0.000060 0.000062 -0.000074 0.000012 -0.002044 -0.007357 12 C -0.000700 -0.000050 0.000274 -0.000038 -0.000299 0.045172 13 H 0.000077 0.000003 -0.000034 0.000007 -0.001217 -0.002702 14 H -0.000298 -0.000006 -0.000192 0.000001 -0.001287 -0.010119 15 C -0.007655 0.000280 0.000537 -0.004984 -0.036497 0.006108 16 H 0.001061 -0.000030 0.000161 0.000158 0.016305 -0.010394 17 H -0.001026 -0.000750 0.000097 -0.000306 0.003488 -0.003515 18 H -0.001473 0.000221 -0.000182 -0.001444 -0.026162 0.005634 19 O -0.003573 0.001004 0.000346 -0.001998 -0.008101 -0.001168 20 H 0.002272 0.000019 -0.000088 0.000948 0.004000 0.000491 21 O 0.000452 0.000031 0.000096 0.000009 0.002364 0.025916 22 O -0.002098 -0.000394 -0.000832 -0.000085 -0.003794 -0.142715 7 8 9 10 11 12 1 C -0.001114 -0.002634 0.001376 0.000027 -0.000060 -0.000700 2 H -0.001185 0.002673 0.000688 0.000031 0.000062 -0.000050 3 H -0.001011 0.002370 0.000149 0.000096 -0.000074 0.000274 4 H 0.000679 -0.001965 -0.000073 -0.000042 0.000012 -0.000038 5 C -0.010694 0.017527 0.024856 0.006389 -0.002044 -0.000299 6 C 0.052410 -0.087359 -0.128259 -0.007655 -0.007357 0.045172 7 H -0.041337 0.013921 0.001728 0.001454 -0.002899 -0.000603 8 H 0.013921 -0.114505 0.019698 -0.002960 0.005199 -0.008259 9 C 0.001728 0.019698 0.045873 0.014001 0.010034 -0.026500 10 H 0.001454 -0.002960 0.014001 0.013013 -0.000444 -0.000951 11 H -0.002899 0.005199 0.010034 -0.000444 0.000054 -0.004738 12 C -0.000603 -0.008259 -0.026500 -0.000951 -0.004738 0.064941 13 H -0.000300 -0.000200 0.000873 0.000016 0.000396 0.000013 14 H -0.000658 0.004797 0.005433 -0.000451 -0.000201 -0.004663 15 C 0.001601 0.001944 -0.010149 -0.002790 0.000878 0.000538 16 H 0.000643 -0.000975 0.002839 -0.000086 0.000222 -0.000123 17 H 0.000580 0.000120 -0.001065 -0.000212 -0.000049 0.000087 18 H -0.000709 0.001230 -0.001898 -0.000069 -0.000045 0.000067 19 O -0.001987 0.003917 0.000092 -0.000279 0.000064 -0.001762 20 H 0.000461 -0.001277 0.001310 0.000063 -0.000002 0.000475 21 O -0.000163 -0.002251 -0.004317 0.000395 -0.001371 -0.016971 22 O -0.001367 -0.006398 0.019346 0.000481 0.002052 -0.003716 13 14 15 16 17 18 1 C 0.000077 -0.000298 -0.007655 0.001061 -0.001026 -0.001473 2 H 0.000003 -0.000006 0.000280 -0.000030 -0.000750 0.000221 3 H -0.000034 -0.000192 0.000537 0.000161 0.000097 -0.000182 4 H 0.000007 0.000001 -0.004984 0.000158 -0.000306 -0.001444 5 C -0.001217 -0.001287 -0.036497 0.016305 0.003488 -0.026162 6 C -0.002702 -0.010119 0.006108 -0.010394 -0.003515 0.005634 7 H -0.000300 -0.000658 0.001601 0.000643 0.000580 -0.000709 8 H -0.000200 0.004797 0.001944 -0.000975 0.000120 0.001230 9 C 0.000873 0.005433 -0.010149 0.002839 -0.001065 -0.001898 10 H 0.000016 -0.000451 -0.002790 -0.000086 -0.000212 -0.000069 11 H 0.000396 -0.000201 0.000878 0.000222 -0.000049 -0.000045 12 C 0.000013 -0.004663 0.000538 -0.000123 0.000087 0.000067 13 H -0.003466 0.001445 0.000276 -0.000010 0.000027 0.000018 14 H 0.001445 -0.000752 0.000761 0.000067 0.000081 -0.000008 15 C 0.000276 0.000761 0.064306 -0.012473 0.001253 0.021595 16 H -0.000010 0.000067 -0.012473 0.003200 0.000552 -0.004658 17 H 0.000027 0.000081 0.001253 0.000552 0.001496 -0.000042 18 H 0.000018 -0.000008 0.021595 -0.004658 -0.000042 0.014796 19 O 0.000135 0.000767 0.006155 -0.001358 -0.000204 0.002686 20 H -0.000075 -0.000297 -0.005259 0.000534 -0.000238 -0.001260 21 O 0.000313 -0.001323 -0.001378 -0.000009 -0.000142 -0.000077 22 O 0.002016 0.003639 0.005375 0.000118 0.000497 0.000274 19 20 21 22 1 C -0.003573 0.002272 0.000452 -0.002098 2 H 0.001004 0.000019 0.000031 -0.000394 3 H 0.000346 -0.000088 0.000096 -0.000832 4 H -0.001998 0.000948 0.000009 -0.000085 5 C -0.008101 0.004000 0.002364 -0.003794 6 C -0.001168 0.000491 0.025916 -0.142715 7 H -0.001987 0.000461 -0.000163 -0.001367 8 H 0.003917 -0.001277 -0.002251 -0.006398 9 C 0.000092 0.001310 -0.004317 0.019346 10 H -0.000279 0.000063 0.000395 0.000481 11 H 0.000064 -0.000002 -0.001371 0.002052 12 C -0.001762 0.000475 -0.016971 -0.003716 13 H 0.000135 -0.000075 0.000313 0.002016 14 H 0.000767 -0.000297 -0.001323 0.003639 15 C 0.006155 -0.005259 -0.001378 0.005375 16 H -0.001358 0.000534 -0.000009 0.000118 17 H -0.000204 -0.000238 -0.000142 0.000497 18 H 0.002686 -0.001260 -0.000077 0.000274 19 O 0.004404 -0.001646 -0.000545 0.002485 20 H -0.001646 0.000657 0.000197 -0.001163 21 O -0.000545 0.000197 0.117785 -0.042044 22 O 0.002485 -0.001163 -0.042044 0.548215 Mulliken charges and spin densities: 1 2 1 C -1.521557 0.016561 2 H 0.256644 -0.001037 3 H 0.244661 0.001356 4 H 0.277632 0.001545 5 C 2.232209 -0.024644 6 C -0.719919 0.628058 7 H 0.370985 0.009450 8 H 0.594700 -0.155387 9 C -0.492394 -0.023966 10 H 0.264563 0.020025 11 H 0.198912 -0.000312 12 C -0.184193 0.042193 13 H 0.268540 -0.002390 14 H 0.345074 -0.003260 15 C -1.391809 0.030421 16 H 0.265528 -0.004254 17 H 0.283196 0.000729 18 H 0.272787 0.008494 19 O -0.714125 -0.000564 20 H 0.057395 0.000121 21 O -0.401995 0.076967 22 O -0.506834 0.379894 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.742620 0.018425 5 C 2.232209 -0.024644 6 C -0.348934 0.637508 9 C -0.028919 -0.004252 12 C 0.429420 0.036543 15 C -0.570298 0.035389 19 O -0.656730 -0.000443 21 O -0.401995 0.076967 22 O 0.087867 0.224507 APT charges: 1 1 C -0.012323 2 H 0.002966 3 H 0.011069 4 H -0.025903 5 C 0.414964 6 C 0.269154 7 H -0.030309 8 H -0.186598 9 C -0.086092 10 H 0.034328 11 H -0.024741 12 C 0.404230 13 H -0.004208 14 H -0.004121 15 C -0.019789 16 H -0.001024 17 H 0.004626 18 H -0.039896 19 O -0.592517 20 H 0.234076 21 O -0.428622 22 O 0.080728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024190 5 C 0.414964 6 C 0.238846 9 C -0.076505 12 C 0.395901 15 C -0.056083 19 O -0.358442 21 O -0.428622 22 O -0.105870 Electronic spatial extent (au): = 1358.8629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5010 Y= -2.1207 Z= -0.1270 Tot= 4.0952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8020 YY= -57.2852 ZZ= -54.1559 XY= 6.6595 XZ= 0.2812 YZ= 0.4353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7210 YY= -1.2042 ZZ= 1.9251 XY= 6.6595 XZ= 0.2812 YZ= 0.4353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.0263 YYY= -0.9013 ZZZ= 7.0886 XYY= -2.4252 XXY= -10.3180 XXZ= 14.1111 XZZ= 3.2388 YZZ= 2.1053 YYZ= 1.9775 XYZ= 0.4858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1136.3216 YYYY= -412.6257 ZZZZ= -201.3249 XXXY= 24.1427 XXXZ= 15.6380 YYYX= 0.3182 YYYZ= -1.0525 ZZZX= 19.1453 ZZZY= -0.0068 XXYY= -258.3622 XXZZ= -205.4217 YYZZ= -108.5366 XXYZ= 0.3254 YYXZ= 1.2726 ZZXY= 1.4176 N-N= 5.116524420872D+02 E-N=-2.103758604759D+03 KE= 4.592812185079D+02 Exact polarizability: 115.617 -1.927 91.007 -5.691 0.524 79.807 Approx polarizability: 109.786 -2.240 100.334 -4.075 0.227 91.593 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01107 12.44860 4.44197 4.15241 2 H(1) -0.00020 -0.88250 -0.31490 -0.29437 3 H(1) -0.00027 -1.18903 -0.42428 -0.39662 4 H(1) 0.00004 0.16576 0.05915 0.05529 5 C(13) -0.01245 -13.99266 -4.99293 -4.66745 6 C(13) 0.07587 85.28816 30.43294 28.44907 7 H(1) -0.00364 -16.24972 -5.79830 -5.42032 8 H(1) -0.02393 -106.97603 -38.17171 -35.68336 9 C(13) 0.00036 0.40769 0.14548 0.13599 10 H(1) 0.01338 59.81200 21.34241 19.95113 11 H(1) 0.00099 4.43494 1.58250 1.47934 12 C(13) 0.00459 5.15617 1.83985 1.71991 13 H(1) -0.00035 -1.56798 -0.55949 -0.52302 14 H(1) 0.00054 2.39543 0.85475 0.79903 15 C(13) 0.02599 29.21261 10.42378 9.74428 16 H(1) -0.00044 -1.95353 -0.69707 -0.65163 17 H(1) 0.00001 0.03012 0.01075 0.01005 18 H(1) 0.00304 13.57791 4.84493 4.52910 19 O(17) 0.00038 -0.22889 -0.08167 -0.07635 20 H(1) -0.00031 -1.37314 -0.48997 -0.45803 21 O(17) 0.02117 -12.83555 -4.58004 -4.28148 22 O(17) 0.03302 -20.01552 -7.14203 -6.67646 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005366 0.005346 -0.010712 2 Atom 0.003549 -0.000034 -0.003515 3 Atom 0.001680 0.003231 -0.004911 4 Atom 0.003044 -0.001016 -0.002028 5 Atom 0.010990 -0.006863 -0.004127 6 Atom -0.028466 0.317783 -0.289318 7 Atom -0.027856 -0.014541 0.042398 8 Atom 0.079028 0.009162 -0.088190 9 Atom -0.009542 0.028898 -0.019356 10 Atom -0.004905 0.006377 -0.001471 11 Atom -0.001402 0.005957 -0.004555 12 Atom 0.026128 -0.004395 -0.021733 13 Atom 0.000939 0.004173 -0.005112 14 Atom -0.003944 -0.002449 0.006393 15 Atom 0.020562 0.000601 -0.021164 16 Atom 0.001702 0.003829 -0.005531 17 Atom 0.005080 -0.004878 -0.000203 18 Atom 0.003995 -0.002321 -0.001674 19 Atom -0.002726 -0.007332 0.010058 20 Atom 0.000370 -0.002802 0.002433 21 Atom 0.090580 -0.174699 0.084119 22 Atom 0.525414 -0.229298 -0.296116 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014636 0.001046 0.000239 2 Atom 0.005244 -0.002311 -0.001719 3 Atom 0.004987 0.002396 0.004110 4 Atom 0.002393 0.002229 0.001013 5 Atom -0.010835 0.015314 -0.005694 6 Atom -0.453621 -0.125159 0.181868 7 Atom -0.017540 -0.014866 -0.008805 8 Atom -0.144104 -0.071946 0.052999 9 Atom -0.016590 -0.009541 0.010730 10 Atom 0.000295 0.001684 -0.005757 11 Atom 0.004820 0.002869 0.004272 12 Atom -0.031568 -0.033266 0.012251 13 Atom 0.005659 -0.003143 -0.002805 14 Atom -0.000111 -0.001721 -0.005231 15 Atom -0.029967 -0.001775 0.001011 16 Atom -0.004674 0.001300 -0.001352 17 Atom -0.002781 -0.004663 0.001346 18 Atom -0.000777 0.003302 0.000994 19 Atom -0.001796 0.004540 0.001604 20 Atom -0.000500 0.003427 0.000064 21 Atom -0.182391 -0.336452 0.129839 22 Atom -0.971698 -0.915691 0.638272 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0109 -1.467 -0.524 -0.489 -0.2498 0.2107 0.9451 1 C(13) Bbb -0.0091 -1.219 -0.435 -0.407 -0.6611 0.6760 -0.3255 Bcc 0.0200 2.686 0.959 0.896 0.7074 0.7062 0.0296 Baa -0.0042 -2.262 -0.807 -0.755 0.1297 0.2322 0.9640 2 H(1) Bbb -0.0038 -2.016 -0.719 -0.673 -0.6012 0.7916 -0.1098 Bcc 0.0080 4.278 1.527 1.427 0.7885 0.5653 -0.2423 Baa -0.0066 -3.543 -1.264 -1.182 -0.0513 -0.3617 0.9309 3 H(1) Bbb -0.0024 -1.299 -0.464 -0.433 0.7993 -0.5737 -0.1789 Bcc 0.0091 4.842 1.728 1.615 0.5987 0.7349 0.3185 Baa -0.0029 -1.537 -0.548 -0.513 -0.3073 -0.1186 0.9442 4 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 -0.4130 0.9105 -0.0200 Bcc 0.0050 2.670 0.953 0.891 0.8573 0.3961 0.3288 Baa -0.0139 -1.870 -0.667 -0.624 -0.5914 -0.3052 0.7464 5 C(13) Bbb -0.0112 -1.507 -0.538 -0.503 0.1176 0.8831 0.4542 Bcc 0.0252 3.377 1.205 1.126 0.7978 -0.3564 0.4863 Baa -0.3409 -45.743 -16.322 -15.258 0.8149 0.5768 -0.0566 6 C(13) Bbb -0.3396 -45.567 -16.260 -15.200 0.1735 -0.1496 0.9734 Bcc 0.6805 91.310 32.582 30.458 -0.5530 0.8030 0.2220 Baa -0.0434 -23.168 -8.267 -7.728 0.8102 0.5521 0.1970 7 H(1) Bbb -0.0025 -1.315 -0.469 -0.439 -0.5592 0.8287 -0.0226 Bcc 0.0459 24.484 8.736 8.167 -0.1757 -0.0918 0.9801 Baa -0.1149 -61.303 -21.874 -20.448 0.3643 0.0255 0.9309 8 H(1) Bbb -0.1035 -55.222 -19.705 -18.420 0.5436 0.8058 -0.2348 Bcc 0.2184 116.525 41.579 38.869 0.7561 -0.5916 -0.2797 Baa -0.0252 -3.380 -1.206 -1.127 0.5095 -0.0144 0.8604 9 C(13) Bbb -0.0130 -1.747 -0.623 -0.583 0.7816 0.4260 -0.4557 Bcc 0.0382 5.127 1.829 1.710 -0.3599 0.9046 0.2283 Baa -0.0064 -3.392 -1.211 -1.132 0.7497 -0.2870 -0.5964 10 H(1) Bbb -0.0031 -1.644 -0.587 -0.548 0.6608 0.3751 0.6501 Bcc 0.0094 5.036 1.797 1.680 -0.0371 0.8815 -0.4708 Baa -0.0065 -3.458 -1.234 -1.153 -0.3477 -0.1812 0.9199 11 H(1) Bbb -0.0036 -1.941 -0.693 -0.647 0.8316 -0.5127 0.2133 Bcc 0.0101 5.399 1.926 1.801 0.4330 0.8392 0.3290 Baa -0.0394 -5.281 -1.885 -1.762 0.5079 0.1622 0.8460 12 C(13) Bbb -0.0213 -2.857 -1.020 -0.953 0.3262 0.8728 -0.3632 Bcc 0.0607 8.139 2.904 2.715 0.7972 -0.4604 -0.3904 Baa -0.0065 -3.452 -1.232 -1.152 0.3507 0.0599 0.9346 13 H(1) Bbb -0.0031 -1.673 -0.597 -0.558 0.7246 -0.6495 -0.2303 Bcc 0.0096 5.125 1.829 1.710 0.5932 0.7580 -0.2712 Baa -0.0054 -2.883 -1.029 -0.962 0.5359 0.7400 0.4064 14 H(1) Bbb -0.0036 -1.919 -0.685 -0.640 0.8362 -0.5318 -0.1344 Bcc 0.0090 4.802 1.713 1.602 -0.1167 -0.4118 0.9038 Baa -0.0214 -2.867 -1.023 -0.956 0.3263 0.4059 0.8537 15 C(13) Bbb -0.0209 -2.801 -0.999 -0.934 0.4859 0.7027 -0.5198 Bcc 0.0422 5.667 2.022 1.890 0.8108 -0.5844 -0.0320 Baa -0.0058 -3.095 -1.104 -1.032 -0.1217 0.0799 0.9893 16 H(1) Bbb -0.0020 -1.078 -0.385 -0.360 0.7754 0.6299 0.0446 Bcc 0.0078 4.173 1.489 1.392 -0.6196 0.7726 -0.1386 Baa -0.0056 -2.991 -1.067 -0.998 0.2360 0.9710 -0.0382 17 H(1) Bbb -0.0029 -1.548 -0.552 -0.516 0.4811 -0.0826 0.8727 Bcc 0.0085 4.539 1.620 1.514 0.8443 -0.2243 -0.4867 Baa -0.0041 -2.167 -0.773 -0.723 -0.3565 -0.5783 0.7338 18 H(1) Bbb -0.0015 -0.780 -0.278 -0.260 -0.2107 0.8150 0.5398 Bcc 0.0055 2.947 1.052 0.983 0.9102 -0.0379 0.4124 Baa -0.0085 0.615 0.219 0.205 0.4181 0.8905 -0.1793 19 O(17) Bbb -0.0031 0.221 0.079 0.074 0.8587 -0.4519 -0.2419 Bcc 0.0116 -0.836 -0.298 -0.279 0.2964 0.0528 0.9536 Baa -0.0030 -1.619 -0.578 -0.540 0.3822 0.8896 -0.2500 20 H(1) Bbb -0.0020 -1.042 -0.372 -0.348 0.7046 -0.4556 -0.5440 Bcc 0.0050 2.661 0.950 0.888 0.5978 -0.0318 0.8010 Baa -0.2827 20.453 7.298 6.822 0.6522 0.6657 0.3626 21 O(17) Bbb -0.2141 15.489 5.527 5.167 -0.3241 0.6772 -0.6606 Bcc 0.4967 -35.942 -12.825 -11.989 0.6853 -0.3133 -0.6574 Baa -0.9025 65.304 23.302 21.783 0.1353 0.7775 -0.6141 22 O(17) Bbb -0.8857 64.087 22.868 21.377 0.6737 0.3823 0.6324 Bcc 1.7882 -129.391 -46.170 -43.160 0.7265 -0.4993 -0.4721 --------------------------------------------------------------------------------- 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 ----1850.9336 -6.0397 -0.0014 -0.0010 0.0007 7.0791 Low frequencies --- 10.5278 66.5971 104.2866 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5787089 50.5891753 16.2335987 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 -- -1850.9335 66.5768 104.2270 Red. masses -- 1.1093 3.8265 4.1253 Frc consts -- 2.2392 0.0100 0.0264 IR Inten -- 914.8719 2.3826 0.2638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.16 0.04 0.13 0.16 -0.02 0.01 2 1 0.00 0.00 0.00 -0.26 0.17 0.14 0.07 -0.01 0.00 3 1 0.00 0.00 0.00 -0.21 -0.08 0.26 0.24 0.03 0.10 4 1 0.00 0.00 0.00 -0.13 0.07 0.08 0.22 -0.10 -0.08 5 6 0.01 -0.01 0.00 0.00 -0.03 0.01 0.07 0.01 0.03 6 6 -0.04 0.06 0.01 0.00 -0.09 0.02 -0.02 0.10 0.15 7 1 0.06 -0.11 0.00 0.01 -0.21 0.01 -0.12 0.18 0.14 8 1 0.76 -0.56 -0.29 0.02 -0.05 -0.12 -0.06 0.07 0.20 9 6 0.00 -0.01 0.00 -0.03 -0.03 0.14 0.04 0.04 0.13 10 1 -0.02 -0.01 0.00 -0.05 0.02 0.22 0.05 0.14 0.26 11 1 0.00 -0.01 0.00 -0.06 -0.10 0.19 0.19 -0.08 0.12 12 6 0.00 0.00 0.01 -0.01 0.11 0.09 -0.13 -0.01 -0.06 13 1 -0.01 0.01 0.00 -0.03 0.14 0.20 -0.09 -0.05 -0.14 14 1 0.01 0.01 -0.01 0.01 0.23 0.05 -0.29 0.05 -0.01 15 6 0.00 0.00 0.00 0.09 0.12 -0.13 -0.04 -0.05 -0.12 16 1 0.00 0.00 0.00 0.18 0.07 -0.24 -0.09 -0.03 -0.10 17 1 0.00 0.00 0.00 0.06 0.27 -0.11 -0.16 -0.04 -0.15 18 1 0.00 -0.01 0.00 0.08 0.12 -0.12 0.04 -0.12 -0.23 19 8 0.00 0.00 0.00 0.07 -0.20 0.00 0.20 0.01 0.06 20 1 0.00 0.00 0.00 0.05 -0.08 -0.01 0.29 -0.13 -0.02 21 8 0.02 0.02 0.00 0.01 0.05 -0.05 -0.09 -0.06 -0.18 22 8 -0.05 -0.01 0.01 0.03 0.04 -0.19 -0.18 0.00 0.00 4 5 6 A A A Frequencies -- 143.7169 236.6870 241.3998 Red. masses -- 3.8061 1.0967 1.0663 Frc consts -- 0.0463 0.0362 0.0366 IR Inten -- 4.1288 40.2058 42.8219 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.11 0.03 -0.01 0.02 -0.02 0.01 -0.04 2 1 0.24 0.01 0.13 -0.16 0.08 0.00 -0.35 0.09 -0.08 3 1 0.17 0.02 0.08 0.13 -0.01 0.21 0.09 -0.02 0.24 4 1 0.10 -0.14 0.19 0.15 -0.09 -0.16 0.15 -0.04 -0.31 5 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 6 6 0.02 0.10 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.06 0.09 -0.04 -0.01 -0.03 -0.02 0.01 0.00 0.01 8 1 -0.10 0.06 -0.12 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.04 0.08 -0.06 0.03 0.00 0.04 0.00 0.00 -0.01 10 1 0.08 0.00 -0.21 0.05 0.04 0.08 -0.01 -0.01 -0.02 11 1 -0.10 0.19 -0.05 0.05 -0.06 0.06 -0.01 0.01 -0.02 12 6 0.18 0.04 0.13 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.27 -0.03 0.37 0.00 -0.01 -0.01 0.00 0.00 0.01 14 1 0.35 0.18 0.03 -0.03 0.00 0.01 0.02 0.00 0.00 15 6 -0.07 -0.06 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.04 16 1 -0.16 -0.04 -0.08 -0.15 -0.01 -0.35 -0.08 0.00 -0.22 17 1 -0.01 -0.02 0.01 0.22 0.22 0.07 0.21 0.17 0.12 18 1 -0.08 -0.18 0.04 -0.15 -0.26 0.21 -0.10 -0.17 0.23 19 8 -0.05 -0.02 -0.01 -0.03 -0.01 -0.02 0.00 0.03 0.01 20 1 -0.04 -0.16 0.01 -0.23 0.62 0.06 0.20 -0.63 -0.06 21 8 -0.06 -0.10 0.11 0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 -0.17 0.01 -0.21 0.01 -0.01 0.02 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 252.6161 269.9504 302.6280 Red. masses -- 1.8840 1.7823 1.8596 Frc consts -- 0.0708 0.0765 0.1003 IR Inten -- 12.1272 0.0579 1.8498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.05 -0.03 -0.05 0.08 -0.02 0.00 2 1 -0.39 0.03 -0.10 0.36 -0.17 -0.03 -0.22 0.11 -0.03 3 1 0.05 -0.06 0.22 -0.05 0.03 -0.36 0.24 -0.02 0.32 4 1 0.14 -0.01 -0.34 -0.11 0.05 0.20 0.26 -0.17 -0.26 5 6 0.03 -0.03 0.04 0.04 -0.03 -0.02 0.02 -0.01 -0.06 6 6 0.02 0.00 0.03 0.01 -0.01 0.00 0.00 0.02 -0.04 7 1 0.08 0.04 0.05 -0.02 -0.01 0.00 -0.07 0.01 -0.06 8 1 -0.01 -0.02 0.01 -0.03 -0.02 0.03 -0.02 0.02 0.03 9 6 -0.07 0.03 -0.13 -0.06 0.03 0.00 0.02 0.03 0.06 10 1 -0.14 -0.13 -0.27 -0.09 -0.01 -0.02 0.05 0.10 0.13 11 1 -0.14 0.22 -0.19 -0.06 0.06 -0.02 0.04 -0.07 0.10 12 6 -0.01 0.00 -0.03 -0.07 0.01 0.00 -0.03 0.02 0.02 13 1 0.00 0.00 0.01 -0.06 -0.01 -0.02 -0.01 -0.01 0.00 14 1 0.07 -0.04 -0.04 -0.08 -0.02 0.01 -0.07 0.04 0.03 15 6 0.05 -0.01 0.05 0.15 0.05 0.05 0.12 0.03 0.06 16 1 0.12 -0.02 0.20 0.14 0.01 -0.27 0.30 0.01 0.39 17 1 -0.03 -0.11 0.02 0.47 0.28 0.17 -0.03 -0.21 -0.02 18 1 0.08 0.10 -0.02 -0.03 -0.06 0.35 0.17 0.36 -0.08 19 8 0.12 -0.02 0.07 0.03 -0.04 -0.03 -0.11 -0.06 -0.10 20 1 0.01 0.50 0.06 0.01 -0.03 -0.01 -0.17 -0.09 0.00 21 8 -0.06 0.01 0.05 -0.09 0.02 0.04 -0.04 0.00 0.00 22 8 -0.04 0.01 -0.05 -0.06 0.00 0.01 -0.05 0.00 0.04 10 11 12 A A A Frequencies -- 339.4885 383.0169 410.6094 Red. masses -- 3.1619 2.3801 2.6711 Frc consts -- 0.2147 0.2057 0.2653 IR Inten -- 5.1639 1.1728 1.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.11 0.07 -0.09 -0.08 0.00 0.02 0.12 2 1 0.15 0.13 0.13 0.05 -0.30 -0.12 0.08 0.30 0.20 3 1 0.31 0.07 0.27 0.22 0.10 -0.15 -0.04 -0.10 0.27 4 1 0.22 -0.25 0.08 0.14 -0.16 -0.17 -0.05 -0.10 0.24 5 6 0.00 0.04 0.01 -0.06 -0.02 0.08 0.02 -0.01 -0.09 6 6 0.01 -0.10 -0.02 -0.04 -0.02 0.07 -0.03 -0.06 -0.05 7 1 0.10 -0.26 -0.02 -0.02 0.06 0.09 -0.08 -0.06 -0.06 8 1 0.00 -0.14 -0.18 0.03 0.03 0.10 -0.01 -0.01 0.03 9 6 -0.09 -0.06 -0.01 -0.06 -0.03 -0.04 -0.13 -0.01 -0.03 10 1 -0.15 -0.11 -0.02 -0.09 -0.17 -0.20 -0.16 -0.15 -0.19 11 1 -0.06 -0.01 -0.05 -0.18 0.16 -0.07 -0.31 0.16 -0.03 12 6 -0.12 -0.07 -0.02 0.06 0.03 0.05 0.00 0.07 0.08 13 1 -0.18 -0.04 -0.18 0.05 0.06 0.23 0.04 0.07 0.36 14 1 -0.16 -0.25 0.05 0.15 0.18 -0.03 0.12 0.33 -0.04 15 6 -0.01 0.09 -0.09 0.02 0.14 -0.07 0.04 -0.05 0.02 16 1 0.07 0.06 -0.11 0.22 0.05 -0.20 0.01 -0.03 0.07 17 1 -0.15 0.16 -0.12 -0.12 0.36 -0.08 0.14 -0.13 0.04 18 1 0.07 0.11 -0.21 0.07 0.22 -0.17 -0.01 -0.03 0.10 19 8 -0.01 0.15 0.02 -0.09 -0.01 0.09 0.07 0.12 -0.06 20 1 0.05 -0.05 -0.01 -0.11 -0.01 0.12 0.14 0.07 -0.14 21 8 -0.06 0.04 0.12 0.07 -0.05 -0.10 0.02 -0.05 -0.14 22 8 0.10 -0.08 -0.10 0.00 0.01 0.04 0.00 -0.06 0.11 13 14 15 A A A Frequencies -- 469.6999 484.1658 525.5500 Red. masses -- 3.7280 3.0277 2.5313 Frc consts -- 0.4846 0.4182 0.4119 IR Inten -- 11.0925 2.7670 4.3685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.14 0.06 -0.04 0.06 -0.04 0.00 0.06 0.00 2 1 -0.14 0.03 0.10 -0.15 -0.02 -0.08 0.01 0.14 0.02 3 1 -0.26 -0.34 0.15 -0.18 -0.05 -0.10 -0.05 -0.02 0.03 4 1 -0.16 -0.02 0.12 -0.04 0.32 -0.10 -0.03 0.08 0.04 5 6 0.06 -0.15 0.00 0.12 0.00 0.06 0.05 0.01 -0.05 6 6 0.03 -0.03 0.04 0.17 0.03 0.03 -0.07 0.06 0.16 7 1 -0.05 0.14 0.04 0.25 -0.10 0.03 -0.33 0.32 0.14 8 1 0.02 0.01 0.19 0.06 -0.06 -0.06 0.11 0.04 0.27 9 6 0.08 -0.05 -0.02 -0.02 0.19 0.04 -0.07 -0.02 0.03 10 1 0.06 0.04 0.12 -0.11 0.00 -0.14 -0.07 -0.23 -0.26 11 1 0.16 -0.15 -0.01 -0.11 0.40 -0.02 -0.18 0.29 -0.07 12 6 0.05 0.01 -0.06 -0.06 0.04 0.07 -0.05 -0.12 0.08 13 1 0.05 0.02 -0.05 0.03 -0.07 -0.01 -0.18 -0.02 -0.19 14 1 0.10 -0.03 -0.07 -0.18 0.10 0.09 -0.20 -0.32 0.19 15 6 0.16 -0.10 -0.13 0.04 -0.09 -0.08 0.05 -0.05 0.00 16 1 0.31 -0.17 -0.28 -0.08 -0.05 -0.14 -0.01 -0.02 0.03 17 1 0.01 0.12 -0.13 -0.13 -0.03 -0.12 0.10 -0.10 0.00 18 1 0.22 -0.07 -0.23 0.16 -0.26 -0.23 0.02 -0.06 0.04 19 8 -0.09 0.21 0.03 -0.11 0.01 0.00 -0.04 0.01 -0.08 20 1 -0.06 0.01 0.05 -0.22 -0.09 0.18 -0.11 0.00 0.01 21 8 -0.02 0.04 0.05 -0.06 -0.03 -0.03 0.14 -0.04 0.00 22 8 -0.11 0.12 0.01 0.06 -0.15 0.02 0.02 0.08 -0.10 16 17 18 A A A Frequencies -- 569.3020 656.6978 749.9605 Red. masses -- 3.1794 2.0095 3.1245 Frc consts -- 0.6071 0.5106 1.0354 IR Inten -- 7.3122 3.1185 2.1730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.20 0.02 -0.01 -0.01 0.00 -0.05 -0.15 0.01 2 1 -0.04 -0.15 0.04 0.00 0.01 0.01 0.01 -0.07 0.04 3 1 -0.06 -0.19 0.05 -0.01 -0.02 0.02 -0.03 -0.16 0.07 4 1 -0.09 -0.27 0.06 -0.02 -0.03 0.01 -0.07 -0.28 0.07 5 6 -0.11 -0.08 -0.03 0.00 -0.01 -0.02 -0.01 0.00 -0.03 6 6 -0.06 0.15 -0.10 -0.06 0.08 0.10 0.14 -0.09 0.17 7 1 0.00 0.08 -0.10 -0.37 0.61 0.11 0.13 -0.11 0.17 8 1 -0.03 0.12 -0.18 0.11 -0.17 0.27 0.09 -0.12 0.16 9 6 0.01 0.21 0.04 0.01 -0.03 -0.04 0.11 0.03 0.05 10 1 0.21 0.29 -0.03 0.02 0.10 0.13 -0.18 -0.32 -0.16 11 1 -0.03 0.13 0.11 0.15 -0.16 -0.04 0.03 0.44 -0.12 12 6 -0.03 -0.05 0.06 0.01 0.05 -0.04 0.04 0.05 -0.04 13 1 -0.01 -0.11 -0.24 0.06 0.04 0.27 0.11 -0.04 -0.16 14 1 -0.27 -0.17 0.19 0.23 0.22 -0.18 -0.09 0.03 0.02 15 6 0.00 0.04 0.02 0.01 0.00 0.00 -0.14 0.13 0.04 16 1 0.24 -0.05 -0.01 0.03 -0.01 0.01 -0.17 0.15 0.10 17 1 0.07 0.11 0.05 0.04 0.00 0.01 -0.08 0.08 0.06 18 1 -0.08 0.26 0.09 -0.02 0.04 0.04 -0.19 0.17 0.11 19 8 0.06 0.05 0.05 -0.01 0.00 -0.02 0.03 0.02 -0.18 20 1 0.20 0.07 -0.16 -0.02 0.02 -0.01 0.00 0.01 -0.14 21 8 0.06 -0.05 -0.01 -0.09 0.03 0.02 -0.05 0.02 0.01 22 8 0.08 -0.07 -0.04 0.12 -0.14 -0.05 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 849.8588 876.8148 898.9657 Red. masses -- 2.0420 2.1252 2.4918 Frc consts -- 0.8690 0.9626 1.1864 IR Inten -- 9.7517 17.7199 3.4405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.00 0.09 -0.04 0.02 0.04 -0.03 2 1 0.06 0.07 0.01 0.15 0.21 0.02 0.08 0.17 0.01 3 1 0.06 0.09 0.02 0.14 0.21 0.04 0.03 0.02 0.04 4 1 -0.01 -0.08 0.03 -0.01 -0.18 0.04 -0.01 -0.04 0.04 5 6 -0.07 0.01 0.00 -0.12 -0.01 -0.07 0.01 -0.04 -0.03 6 6 -0.09 0.05 0.17 -0.02 -0.06 -0.02 0.01 -0.13 0.00 7 1 0.23 -0.57 0.15 -0.19 0.11 -0.02 -0.25 0.14 -0.01 8 1 -0.15 0.18 -0.37 0.02 -0.14 0.07 0.14 -0.11 0.33 9 6 -0.06 0.06 0.05 0.15 -0.01 0.05 -0.12 0.14 0.01 10 1 -0.10 0.07 0.10 0.03 -0.31 -0.27 -0.36 0.26 0.40 11 1 0.13 0.09 -0.06 -0.14 0.35 0.00 -0.08 -0.11 0.12 12 6 0.09 -0.04 -0.12 0.05 0.07 0.00 0.09 0.11 -0.13 13 1 0.14 -0.07 0.05 0.13 -0.06 -0.31 0.15 0.01 -0.39 14 1 0.22 0.01 -0.18 -0.26 0.01 0.13 0.03 -0.16 -0.02 15 6 0.05 -0.07 -0.05 0.03 -0.07 -0.05 -0.02 0.02 0.02 16 1 0.18 -0.11 0.02 0.20 -0.13 0.00 -0.04 0.02 -0.03 17 1 0.21 -0.13 -0.01 0.20 -0.11 -0.02 -0.10 0.08 0.01 18 1 -0.06 0.10 0.08 -0.08 0.11 0.07 0.02 -0.02 -0.03 19 8 -0.01 0.00 -0.03 -0.03 -0.02 0.12 -0.01 -0.01 0.03 20 1 -0.02 -0.01 -0.02 0.11 0.04 -0.08 0.01 0.01 0.01 21 8 -0.01 -0.01 0.01 -0.05 0.04 -0.01 0.11 -0.06 0.06 22 8 0.04 0.00 0.01 0.00 -0.02 0.00 -0.07 -0.06 -0.01 22 23 24 A A A Frequencies -- 934.7978 963.1844 978.3006 Red. masses -- 1.5219 2.1444 2.0816 Frc consts -- 0.7836 1.1721 1.1738 IR Inten -- 1.7346 10.9161 12.9046 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.07 0.04 -0.06 0.04 0.02 0.05 0.08 2 1 0.03 0.48 0.01 -0.15 -0.16 -0.02 -0.15 -0.34 -0.03 3 1 -0.19 -0.34 0.10 -0.14 -0.20 -0.05 0.02 0.18 -0.15 4 1 -0.05 0.28 0.11 0.04 0.26 -0.05 0.12 0.30 -0.14 5 6 0.03 -0.10 -0.02 0.10 0.02 -0.01 -0.05 -0.03 0.12 6 6 0.00 0.01 0.01 -0.11 0.00 -0.07 -0.07 0.02 -0.01 7 1 0.04 -0.06 0.00 -0.43 -0.08 -0.13 -0.04 0.05 0.00 8 1 0.00 0.02 -0.02 -0.01 -0.01 -0.10 -0.13 0.04 -0.17 9 6 0.00 0.00 0.01 -0.03 0.00 0.11 0.04 -0.05 0.00 10 1 0.05 0.01 -0.03 -0.07 -0.18 -0.11 0.01 -0.12 -0.08 11 1 0.02 0.01 -0.01 -0.27 0.16 0.13 -0.11 0.03 0.03 12 6 0.00 -0.03 0.01 0.14 -0.06 -0.07 0.02 0.10 -0.02 13 1 0.01 -0.04 0.07 0.30 -0.24 -0.20 -0.03 0.12 -0.25 14 1 0.02 0.02 -0.02 -0.07 -0.02 0.00 -0.15 -0.01 0.08 15 6 -0.11 -0.01 0.06 0.01 0.05 0.04 0.00 -0.08 0.06 16 1 0.32 -0.18 -0.14 -0.21 0.13 0.01 0.30 -0.22 -0.20 17 1 -0.18 0.37 0.09 -0.12 0.01 -0.01 -0.22 0.31 0.06 18 1 -0.10 0.31 -0.01 0.12 -0.18 -0.07 0.12 0.04 -0.14 19 8 0.00 -0.02 0.01 0.00 0.00 0.02 0.04 0.02 -0.14 20 1 -0.01 0.02 0.02 -0.04 -0.03 0.10 0.06 0.04 -0.18 21 8 -0.03 0.00 -0.01 -0.10 0.01 -0.03 0.03 0.01 0.02 22 8 0.02 0.02 0.00 0.06 0.04 0.01 -0.03 -0.07 0.00 25 26 27 A A A Frequencies -- 987.6805 1025.6449 1080.2200 Red. masses -- 2.1418 1.3617 1.5217 Frc consts -- 1.2310 0.8440 1.0462 IR Inten -- 27.0242 8.9710 12.7810 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.01 0.04 0.01 0.08 -0.01 -0.01 -0.05 2 1 -0.11 0.07 -0.01 -0.20 -0.31 -0.04 0.08 0.18 0.01 3 1 -0.22 -0.37 0.02 -0.08 0.01 -0.15 0.01 -0.06 0.09 4 1 -0.02 0.25 0.03 0.11 0.38 -0.13 -0.07 -0.15 0.08 5 6 0.08 0.04 -0.06 -0.01 0.00 0.00 0.01 0.01 0.05 6 6 -0.05 0.07 0.02 0.06 -0.02 -0.02 0.01 0.05 0.03 7 1 -0.05 -0.11 -0.01 0.05 0.08 -0.01 0.39 0.24 0.11 8 1 -0.25 0.17 -0.34 0.12 -0.09 0.20 -0.03 0.00 -0.14 9 6 0.04 -0.08 0.00 -0.04 0.01 0.01 -0.06 -0.08 -0.05 10 1 -0.06 -0.19 -0.06 -0.10 0.02 0.09 0.03 0.08 0.08 11 1 0.01 0.08 -0.07 -0.04 -0.05 0.04 -0.29 -0.33 0.18 12 6 -0.03 0.13 -0.04 0.01 -0.02 0.00 0.08 0.07 0.05 13 1 -0.21 0.30 -0.14 0.06 -0.07 0.01 0.15 -0.07 -0.37 14 1 -0.03 0.01 0.00 0.00 -0.02 0.00 -0.29 -0.09 0.23 15 6 -0.02 0.05 -0.05 -0.06 -0.02 -0.10 0.00 0.00 -0.03 16 1 -0.10 0.10 0.15 0.19 -0.08 0.14 0.00 0.01 0.06 17 1 0.21 -0.18 -0.02 0.36 -0.17 0.00 0.09 -0.07 -0.01 18 1 -0.16 0.10 0.14 -0.33 0.37 0.24 -0.06 0.04 0.05 19 8 -0.02 -0.01 0.06 0.00 0.02 0.00 0.01 0.00 -0.03 20 1 -0.08 -0.04 0.17 0.02 0.00 -0.03 -0.13 -0.05 0.18 21 8 0.10 0.01 0.05 -0.02 -0.02 0.00 -0.06 -0.03 -0.02 22 8 -0.06 -0.11 0.00 0.01 0.03 0.00 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1093.5441 1097.9651 1162.5438 Red. masses -- 2.5781 7.5945 1.4035 Frc consts -- 1.8165 5.3942 1.1176 IR Inten -- 9.5017 7.2448 22.5546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.00 0.01 0.01 0.08 -0.01 0.01 2 1 0.08 0.04 0.01 0.00 -0.03 0.00 -0.12 0.08 -0.01 3 1 0.06 0.08 0.04 0.02 0.05 -0.02 -0.13 -0.19 -0.04 4 1 -0.05 -0.22 0.02 0.02 -0.01 -0.02 0.03 0.32 0.00 5 6 -0.02 0.03 -0.01 0.00 -0.02 0.01 -0.11 -0.03 -0.04 6 6 0.16 0.17 -0.10 0.06 -0.02 0.02 0.02 0.04 0.03 7 1 0.20 0.36 -0.08 0.09 0.11 0.05 0.27 -0.05 0.07 8 1 0.02 0.09 -0.04 -0.22 0.12 0.21 0.03 0.01 0.18 9 6 -0.09 -0.11 0.18 -0.10 0.02 0.02 -0.02 -0.03 -0.01 10 1 -0.44 -0.40 0.10 0.25 0.17 -0.08 -0.06 0.00 0.06 11 1 -0.20 0.14 0.10 -0.14 -0.23 0.17 0.01 -0.06 -0.01 12 6 0.02 -0.05 -0.11 0.20 -0.26 0.12 0.02 0.01 0.02 13 1 -0.09 0.09 0.16 0.09 -0.15 -0.05 0.03 -0.01 -0.06 14 1 0.13 0.04 -0.18 0.19 -0.26 0.11 -0.05 -0.03 0.06 15 6 0.00 -0.04 0.02 -0.02 0.01 -0.03 0.06 0.04 0.01 16 1 0.12 -0.09 -0.08 0.02 0.00 0.05 -0.21 0.13 0.01 17 1 -0.06 0.11 0.02 0.08 -0.05 0.00 -0.07 -0.11 -0.04 18 1 0.03 0.06 -0.05 -0.10 0.08 0.07 0.15 -0.24 -0.06 19 8 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.05 -0.02 0.02 20 1 0.09 0.03 -0.12 -0.04 -0.01 0.05 0.35 0.16 -0.58 21 8 0.02 0.00 0.03 0.07 0.46 -0.12 -0.01 0.00 -0.01 22 8 -0.01 -0.01 0.00 -0.19 -0.25 -0.02 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1164.9222 1205.9692 1211.0629 Red. masses -- 1.1745 3.0437 2.0866 Frc consts -- 0.9391 2.6081 1.8031 IR Inten -- 15.9675 25.1661 12.9576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.06 -0.12 -0.06 0.05 0.02 -0.05 2 1 0.02 0.00 0.00 -0.15 0.21 -0.02 0.03 0.25 0.00 3 1 0.04 0.05 0.00 -0.23 -0.51 0.13 -0.01 -0.09 0.07 4 1 -0.02 -0.06 0.01 -0.15 0.07 0.23 -0.04 0.13 0.07 5 6 0.02 -0.01 0.00 -0.13 0.33 0.12 -0.08 -0.11 0.17 6 6 -0.04 0.07 -0.03 -0.02 -0.06 -0.04 -0.03 -0.07 -0.04 7 1 0.20 -0.46 -0.05 -0.03 0.00 -0.03 0.14 0.36 0.03 8 1 0.14 0.00 0.72 0.06 -0.17 0.30 0.02 -0.04 -0.11 9 6 -0.01 -0.03 0.02 0.01 0.03 -0.01 0.01 0.04 0.09 10 1 0.27 0.01 -0.19 -0.12 -0.01 0.07 0.39 0.03 -0.30 11 1 -0.10 0.00 0.05 0.06 0.05 -0.03 -0.18 0.11 0.15 12 6 0.02 0.03 -0.04 -0.02 -0.02 0.01 -0.03 -0.03 -0.10 13 1 -0.10 0.16 -0.03 0.07 -0.10 0.06 -0.06 0.04 0.18 14 1 -0.06 0.05 -0.02 0.04 0.00 -0.02 0.00 0.21 -0.19 15 6 -0.01 0.00 0.00 0.04 -0.10 -0.01 0.03 0.06 -0.06 16 1 0.01 -0.01 0.00 0.25 -0.18 -0.11 -0.16 0.14 0.17 17 1 0.00 0.01 0.01 0.10 0.01 0.01 0.12 -0.26 -0.07 18 1 -0.01 0.01 0.00 0.11 -0.01 -0.11 -0.06 -0.16 0.12 19 8 0.01 0.00 0.00 0.03 -0.03 -0.03 0.02 0.02 -0.06 20 1 -0.07 -0.04 0.12 -0.10 -0.04 0.15 -0.07 -0.03 0.08 21 8 -0.01 -0.01 0.02 0.02 0.02 0.00 0.03 0.00 0.04 22 8 0.01 -0.03 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1251.4647 1285.6967 1328.2830 Red. masses -- 1.5530 1.3504 1.4249 Frc consts -- 1.4330 1.3152 1.4812 IR Inten -- 70.9261 9.2949 12.2211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.01 0.00 0.02 0.02 0.00 0.05 2 1 -0.04 -0.12 -0.01 -0.02 -0.08 0.00 -0.10 -0.06 0.00 3 1 -0.05 -0.05 -0.03 -0.02 0.01 -0.04 -0.05 0.02 -0.14 4 1 0.02 -0.04 -0.03 0.03 -0.01 -0.03 0.07 0.10 -0.08 5 6 0.02 0.10 -0.08 0.03 0.03 -0.07 -0.05 -0.01 -0.13 6 6 0.07 -0.06 0.06 -0.01 -0.01 0.04 -0.07 -0.04 -0.01 7 1 -0.04 0.16 0.06 0.17 0.01 0.07 0.60 0.32 0.13 8 1 0.03 -0.07 -0.22 -0.02 0.05 0.01 -0.03 -0.06 0.06 9 6 -0.09 0.01 0.04 0.03 -0.01 -0.04 0.01 0.01 0.05 10 1 0.66 0.23 -0.37 0.06 0.04 -0.01 -0.01 -0.01 0.04 11 1 -0.06 -0.07 0.07 -0.35 -0.10 0.19 0.06 0.18 -0.06 12 6 0.04 0.01 -0.05 -0.07 -0.03 -0.05 -0.01 0.01 0.00 13 1 -0.21 0.28 -0.05 0.35 -0.44 0.12 0.01 -0.01 -0.03 14 1 0.00 -0.02 -0.03 -0.32 0.53 -0.12 0.23 -0.19 -0.03 15 6 -0.02 -0.03 0.02 -0.01 -0.01 0.02 0.02 0.00 0.04 16 1 0.10 -0.08 -0.08 0.02 -0.03 -0.06 -0.06 0.01 -0.14 17 1 -0.03 0.08 0.03 -0.04 0.06 0.02 -0.13 0.00 0.00 18 1 0.03 0.04 -0.06 0.03 0.04 -0.04 0.08 -0.02 -0.06 19 8 -0.02 -0.02 0.03 -0.01 -0.01 0.02 0.04 0.01 0.01 20 1 0.12 0.06 -0.18 0.02 0.01 -0.03 -0.23 -0.11 0.41 21 8 -0.02 -0.03 0.01 0.07 0.02 0.05 -0.01 0.00 -0.01 22 8 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1347.7669 1381.9605 1402.8357 Red. masses -- 1.2448 1.3133 1.2731 Frc consts -- 1.3322 1.4777 1.4761 IR Inten -- 1.7143 10.4305 15.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.07 -0.01 2 1 0.01 0.02 0.00 0.08 -0.01 0.00 0.01 -0.28 -0.08 3 1 0.01 0.02 0.00 0.03 -0.01 0.08 -0.17 -0.20 0.13 4 1 0.00 0.01 0.00 -0.01 -0.04 0.00 0.02 -0.25 0.05 5 6 0.00 -0.01 0.01 0.06 0.01 0.04 0.04 -0.02 0.01 6 6 0.01 0.01 -0.03 -0.02 0.01 -0.01 -0.03 -0.01 -0.01 7 1 0.00 0.06 -0.03 0.06 -0.01 0.00 0.11 0.06 0.02 8 1 0.04 0.03 0.01 -0.01 0.01 0.02 -0.02 -0.01 0.02 9 6 -0.11 -0.05 0.05 0.00 -0.03 0.03 0.01 0.01 0.00 10 1 0.14 -0.04 -0.18 0.19 0.00 -0.11 -0.08 0.00 0.07 11 1 0.69 0.05 -0.39 -0.12 0.03 0.07 0.05 0.06 -0.05 12 6 0.00 0.04 0.02 -0.10 0.09 0.01 0.02 -0.02 0.00 13 1 0.32 -0.29 -0.08 0.35 -0.38 -0.08 -0.06 0.07 0.02 14 1 -0.24 0.18 0.07 0.56 -0.45 -0.09 -0.08 0.06 0.02 15 6 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.09 0.08 0.03 16 1 0.01 0.00 0.01 0.08 -0.02 0.05 0.43 -0.14 -0.17 17 1 0.00 -0.01 0.00 0.10 -0.01 0.02 0.32 -0.37 0.06 18 1 0.00 -0.02 0.01 0.00 -0.02 -0.03 0.18 -0.33 -0.25 19 8 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 20 1 -0.02 -0.01 0.04 0.12 0.06 -0.22 0.04 0.03 -0.07 21 8 0.02 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1412.3358 1424.9595 1473.5906 Red. masses -- 1.6776 1.2606 1.1065 Frc consts -- 1.9716 1.5081 1.4156 IR Inten -- 19.1809 2.6492 2.1588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.00 -0.02 -0.10 0.02 0.00 0.00 0.00 2 1 0.25 0.26 0.12 0.01 0.43 0.13 0.02 0.01 0.00 3 1 0.22 0.20 0.01 0.24 0.32 -0.22 0.01 0.00 0.02 4 1 0.02 0.23 -0.17 0.00 0.36 -0.13 0.00 0.01 -0.01 5 6 0.14 0.05 0.04 -0.04 0.00 -0.02 0.00 0.00 0.01 6 6 -0.12 -0.06 -0.03 0.05 0.02 0.02 0.02 0.01 -0.01 7 1 0.41 0.22 0.08 -0.19 -0.09 -0.03 -0.06 -0.02 -0.02 8 1 -0.05 -0.05 0.05 0.03 0.04 -0.04 -0.03 -0.06 -0.01 9 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.01 -0.09 -0.01 10 1 -0.11 -0.01 0.09 0.03 0.02 -0.02 0.22 0.44 0.46 11 1 0.13 0.13 -0.09 -0.07 -0.06 0.04 -0.22 0.61 -0.25 12 6 0.04 -0.03 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 13 1 -0.13 0.15 0.05 0.03 -0.03 -0.02 0.04 -0.03 0.10 14 1 -0.14 0.10 0.03 0.03 -0.01 -0.01 -0.10 -0.05 0.05 15 6 -0.03 -0.02 -0.02 -0.05 0.05 0.03 0.01 0.00 -0.01 16 1 0.01 -0.01 0.15 0.26 -0.09 -0.19 0.03 -0.01 -0.01 17 1 0.17 0.16 0.07 0.16 -0.30 0.03 -0.08 -0.04 -0.03 18 1 0.01 0.08 -0.08 0.13 -0.21 -0.17 -0.05 -0.02 0.09 19 8 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 20 1 0.20 0.10 -0.34 -0.08 -0.04 0.14 0.00 0.00 -0.01 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 43 44 45 A A A Frequencies -- 1485.4936 1488.7591 1489.1157 Red. masses -- 1.0482 1.0892 1.0495 Frc consts -- 1.3628 1.4224 1.3711 IR Inten -- 0.4932 2.9998 4.1185 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.00 0.01 0.03 0.00 -0.02 2 1 -0.33 0.21 -0.01 0.01 0.04 0.01 -0.36 -0.07 -0.10 3 1 -0.13 0.07 -0.41 -0.05 -0.01 -0.07 0.20 0.16 0.05 4 1 0.03 -0.28 0.06 0.04 -0.04 -0.05 -0.23 0.04 0.39 5 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 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 0.01 -0.01 0.01 0.00 8 1 -0.02 -0.01 -0.01 0.01 0.02 -0.01 0.02 0.03 -0.02 9 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 10 1 0.01 0.02 0.03 -0.03 -0.06 -0.08 0.04 0.04 0.03 11 1 -0.01 0.04 -0.01 0.01 -0.10 0.05 -0.01 0.05 -0.02 12 6 0.00 0.00 0.01 0.02 0.04 -0.07 0.00 0.01 -0.01 13 1 -0.01 0.00 -0.06 0.14 -0.01 0.66 0.02 0.00 0.08 14 1 0.04 0.05 -0.03 -0.39 -0.52 0.26 -0.05 -0.07 0.03 15 6 -0.02 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.03 0.02 16 1 0.15 0.00 0.50 0.05 -0.01 0.05 -0.31 0.08 -0.08 17 1 0.14 0.38 0.07 -0.03 0.03 -0.01 0.38 0.05 0.13 18 1 0.06 -0.33 -0.06 -0.01 -0.06 0.03 0.20 0.30 -0.37 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1506.3378 1516.3883 1612.6401 Red. masses -- 1.0701 1.0973 1.0568 Frc consts -- 1.4306 1.4866 1.6193 IR Inten -- 1.9705 12.5713 14.5645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 -0.02 0.00 -0.02 0.00 0.00 0.00 2 1 -0.37 -0.08 -0.10 0.26 -0.29 -0.02 0.00 0.02 0.01 3 1 0.28 0.21 0.09 0.19 -0.04 0.47 -0.05 -0.03 -0.04 4 1 -0.27 0.09 0.43 -0.09 0.37 0.01 0.02 -0.04 -0.02 5 6 0.05 0.01 -0.02 -0.05 -0.01 -0.05 0.00 0.02 0.01 6 6 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.04 -0.01 7 1 0.09 0.05 0.02 -0.03 -0.01 0.00 0.00 0.07 0.01 8 1 0.02 0.03 -0.01 0.05 0.06 -0.01 0.61 0.78 -0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.04 -0.04 -0.02 0.01 0.01 0.01 0.00 0.01 0.05 11 1 0.03 -0.03 0.01 -0.03 -0.01 0.01 -0.02 0.05 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.01 0.01 0.01 0.00 0.00 0.01 -0.02 0.01 -0.02 14 1 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 15 6 0.01 0.03 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 16 1 0.28 -0.08 -0.02 0.11 0.01 0.41 0.00 0.00 -0.01 17 1 -0.35 -0.11 -0.12 0.11 0.33 0.07 0.00 -0.01 0.00 18 1 -0.19 -0.21 0.33 0.08 -0.30 -0.09 -0.01 0.02 0.01 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.02 -0.07 -0.08 -0.03 0.13 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 3039.8846 3044.1344 3054.2199 Red. masses -- 1.0368 1.0373 1.0609 Frc consts -- 5.6450 5.6633 5.8310 IR Inten -- 14.1233 32.0618 13.4559 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 2 1 -0.04 -0.05 0.26 0.07 0.08 -0.44 0.00 0.00 0.02 3 1 0.16 -0.14 -0.08 -0.28 0.25 0.14 0.01 -0.01 -0.01 4 1 -0.31 -0.04 -0.19 0.52 0.07 0.32 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 10 1 -0.01 0.01 -0.01 -0.02 0.03 -0.02 -0.42 0.60 -0.45 11 1 0.00 0.00 0.01 0.01 0.01 0.02 0.19 0.18 0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.08 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.07 15 6 -0.04 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 16 1 -0.15 -0.38 0.05 -0.09 -0.23 0.03 0.01 0.02 0.00 17 1 0.10 0.07 -0.42 0.06 0.04 -0.24 -0.01 0.00 0.03 18 1 0.50 0.08 0.35 0.30 0.05 0.21 -0.03 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3077.4891 3112.4060 3114.1181 Red. masses -- 1.0568 1.1001 1.1007 Frc consts -- 5.8972 6.2790 6.2889 IR Inten -- 37.5369 3.4631 7.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 -0.05 0.00 0.00 -0.01 2 1 0.00 0.00 -0.01 -0.09 -0.09 0.43 -0.02 -0.02 0.08 3 1 0.00 0.00 0.00 0.11 -0.11 -0.07 0.01 -0.01 -0.01 4 1 0.00 0.00 0.00 0.36 0.05 0.21 0.07 0.01 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 0.03 7 1 0.00 0.00 0.02 -0.01 0.00 0.05 0.05 0.04 -0.34 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.04 0.00 -0.07 10 1 0.04 -0.05 0.03 -0.02 0.02 -0.02 0.22 -0.32 0.22 11 1 -0.06 -0.06 -0.12 -0.02 -0.03 -0.05 0.30 0.32 0.63 12 6 0.02 0.02 -0.06 0.00 0.00 0.00 0.02 0.02 0.00 13 1 -0.45 -0.44 0.05 0.01 0.01 0.00 -0.18 -0.18 0.02 14 1 0.27 0.21 0.67 0.00 0.00 0.01 -0.03 -0.02 -0.08 15 6 0.00 0.00 0.00 0.03 0.02 0.06 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 -0.10 -0.28 0.05 0.00 -0.01 0.00 17 1 0.00 0.00 -0.01 0.13 0.07 -0.45 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 -0.42 -0.06 -0.29 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3118.3087 3135.1365 3137.5517 Red. masses -- 1.0996 1.0966 1.0984 Frc consts -- 6.2997 6.3504 6.3709 IR Inten -- 39.3610 2.8471 19.5465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.05 0.00 0.00 0.00 -0.03 0.02 0.02 2 1 -0.10 -0.10 0.49 0.00 0.00 0.00 0.03 0.04 -0.17 3 1 0.15 -0.15 -0.09 0.02 -0.02 -0.01 0.27 -0.25 -0.13 4 1 0.44 0.07 0.25 0.00 0.00 0.00 0.08 0.01 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.01 -0.05 0.01 0.01 -0.05 7 1 0.01 0.01 -0.06 -0.10 -0.07 0.62 -0.08 -0.06 0.54 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 10 1 -0.02 0.03 -0.02 0.03 -0.05 0.03 0.03 -0.04 0.03 11 1 -0.04 -0.04 -0.07 0.06 0.07 0.13 0.04 0.05 0.09 12 6 0.00 0.00 0.00 0.02 0.01 0.01 0.02 0.02 0.01 13 1 0.01 0.01 0.00 -0.14 -0.13 0.02 -0.16 -0.16 0.02 14 1 0.01 0.00 0.02 -0.05 -0.04 -0.14 -0.06 -0.05 -0.17 15 6 -0.03 -0.02 -0.05 -0.03 -0.05 0.03 0.02 0.04 -0.04 16 1 0.10 0.28 -0.04 0.19 0.53 -0.06 -0.16 -0.44 0.05 17 1 -0.10 -0.06 0.34 0.10 0.05 -0.40 -0.10 -0.06 0.40 18 1 0.36 0.05 0.24 0.06 0.00 0.05 -0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3141.6204 3145.2252 3895.7516 Red. masses -- 1.1029 1.1057 1.0664 Frc consts -- 6.4133 6.4448 9.5355 IR Inten -- 20.0726 24.3743 25.3055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 2 1 0.08 0.10 -0.45 -0.02 -0.02 0.11 0.00 0.00 0.00 3 1 0.50 -0.47 -0.25 -0.10 0.09 0.05 0.00 0.00 0.00 4 1 0.10 0.02 0.08 -0.01 0.00 -0.01 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 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 7 1 0.03 0.02 -0.22 -0.06 -0.04 0.36 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.06 -0.10 0.07 0.00 0.00 0.00 11 1 0.01 0.01 0.02 0.13 0.14 0.28 0.00 0.00 0.00 12 6 -0.02 -0.02 -0.01 -0.05 -0.05 -0.04 0.00 0.00 0.00 13 1 0.17 0.16 -0.02 0.44 0.42 -0.05 0.00 0.00 0.00 14 1 0.07 0.06 0.19 0.18 0.15 0.50 0.00 0.00 0.00 15 6 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 0.06 0.18 -0.02 -0.03 -0.07 0.01 0.00 0.00 0.00 17 1 0.05 0.02 -0.19 -0.02 -0.01 0.09 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.17 0.58 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 661.491101691.991281915.65287 X 0.99950 0.02948 -0.01122 Y -0.02937 0.99952 0.00936 Z 0.01149 -0.00902 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13094 0.05119 0.04521 Rotational constants (GHZ): 2.72829 1.06664 0.94210 1 imaginary frequencies ignored. Zero-point vibrational energy 485452.0 (Joules/Mol) 116.02582 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.79 149.96 206.78 340.54 347.32 (Kelvin) 363.46 388.40 435.41 488.45 551.08 590.77 675.79 696.61 756.15 819.10 944.84 1079.02 1222.76 1261.54 1293.41 1344.96 1385.81 1407.55 1421.05 1475.67 1554.19 1573.36 1579.72 1672.64 1676.06 1735.12 1742.45 1800.58 1849.83 1911.10 1939.13 1988.33 2018.37 2032.03 2050.20 2120.17 2137.29 2141.99 2142.50 2167.28 2181.74 2320.23 4373.71 4379.82 4394.34 4427.81 4478.05 4480.52 4486.55 4510.76 4514.23 4520.09 4525.27 5605.11 Zero-point correction= 0.184899 (Hartree/Particle) Thermal correction to Energy= 0.195003 Thermal correction to Enthalpy= 0.195947 Thermal correction to Gibbs Free Energy= 0.149509 Sum of electronic and zero-point Energies= -461.817020 Sum of electronic and thermal Energies= -461.806916 Sum of electronic and thermal Enthalpies= -461.805972 Sum of electronic and thermal Free Energies= -461.852410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.366 38.462 97.738 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.151 Vibrational 120.589 32.501 26.639 Vibration 1 0.598 1.970 4.252 Vibration 2 0.605 1.946 3.374 Vibration 3 0.616 1.909 2.754 Vibration 4 0.656 1.785 1.828 Vibration 5 0.658 1.777 1.793 Vibration 6 0.664 1.758 1.712 Vibration 7 0.674 1.729 1.597 Vibration 8 0.694 1.669 1.402 Vibration 9 0.719 1.597 1.215 Vibration 10 0.752 1.506 1.027 Vibration 11 0.775 1.447 0.924 Vibration 12 0.827 1.317 0.738 Vibration 13 0.840 1.285 0.699 Vibration 14 0.881 1.193 0.597 Vibration 15 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.170183D-68 -68.769084 -158.346668 Total V=0 0.189815D+17 16.278331 37.482241 Vib (Bot) 0.269007D-82 -82.570236 -190.124994 Vib (Bot) 1 0.309922D+01 0.491253 1.131152 Vib (Bot) 2 0.196740D+01 0.293893 0.676715 Vib (Bot) 3 0.141340D+01 0.150265 0.345998 Vib (Bot) 4 0.829683D+00 -0.081088 -0.186712 Vib (Bot) 5 0.811747D+00 -0.090580 -0.208567 Vib (Bot) 6 0.771641D+00 -0.112585 -0.259236 Vib (Bot) 7 0.715933D+00 -0.145128 -0.334169 Vib (Bot) 8 0.627485D+00 -0.202397 -0.466035 Vib (Bot) 9 0.547132D+00 -0.261908 -0.603065 Vib (Bot) 10 0.471058D+00 -0.326925 -0.752773 Vib (Bot) 11 0.430681D+00 -0.365845 -0.842388 Vib (Bot) 12 0.359201D+00 -0.444662 -1.023872 Vib (Bot) 13 0.344196D+00 -0.463194 -1.066544 Vib (Bot) 14 0.305567D+00 -0.514893 -1.185585 Vib (Bot) 15 0.270527D+00 -0.567790 -1.307384 Vib (V=0) 0.300040D+03 2.477179 5.703915 Vib (V=0) 1 0.363930D+01 0.561018 1.291791 Vib (V=0) 2 0.252994D+01 0.403111 0.928198 Vib (V=0) 3 0.199923D+01 0.300863 0.692763 Vib (V=0) 4 0.146870D+01 0.166932 0.384376 Vib (V=0) 5 0.145338D+01 0.162379 0.373892 Vib (V=0) 6 0.141947D+01 0.152127 0.350285 Vib (V=0) 7 0.137325D+01 0.137749 0.317178 Vib (V=0) 8 0.130233D+01 0.114722 0.264157 Vib (V=0) 9 0.124118D+01 0.093836 0.216066 Vib (V=0) 10 0.118695D+01 0.074431 0.171384 Vib (V=0) 11 0.115991D+01 0.064426 0.148345 Vib (V=0) 12 0.111565D+01 0.047528 0.109438 Vib (V=0) 13 0.110702D+01 0.044155 0.101670 Vib (V=0) 14 0.108598D+01 0.035821 0.082482 Vib (V=0) 15 0.106849D+01 0.028772 0.066250 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.524162D+06 5.719466 13.169557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000996 0.000000642 -0.000000901 2 1 -0.000000647 0.000000276 -0.000000924 3 1 -0.000001171 0.000000508 -0.000001109 4 1 -0.000000875 0.000001404 -0.000000582 5 6 -0.000000101 0.000000800 0.000000002 6 6 -0.000003780 0.000001677 0.000002047 7 1 -0.000000117 -0.000000369 -0.000000111 8 1 -0.000000206 -0.000001455 0.000000128 9 6 0.000001397 -0.000000572 0.000000776 10 1 0.000000808 -0.000000724 0.000000413 11 1 0.000000466 -0.000000749 0.000000425 12 6 -0.000000280 -0.000000720 0.000001344 13 1 0.000000802 -0.000001446 0.000000825 14 1 -0.000001006 -0.000000448 -0.000000655 15 6 0.000000227 0.000000658 -0.000000145 16 1 0.000000822 0.000000693 0.000000484 17 1 0.000000294 0.000000596 0.000000052 18 1 0.000000262 0.000001506 0.000000056 19 8 0.000001325 0.000002277 0.000000743 20 1 0.000000613 0.000000499 -0.000000244 21 8 -0.000004504 -0.000006721 -0.000000703 22 8 0.000006668 0.000001668 -0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006721 RMS 0.000001634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012761 RMS 0.000002334 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 --- -0.18495 0.00191 0.00256 0.00360 0.00369 Eigenvalues --- 0.00656 0.01372 0.02743 0.03319 0.04335 Eigenvalues --- 0.04429 0.04441 0.04477 0.04528 0.04599 Eigenvalues --- 0.04817 0.05022 0.06793 0.07105 0.07597 Eigenvalues --- 0.07810 0.09418 0.10090 0.10726 0.11724 Eigenvalues --- 0.12118 0.12378 0.12484 0.13755 0.14395 Eigenvalues --- 0.14452 0.16427 0.17582 0.19510 0.20406 Eigenvalues --- 0.21567 0.23599 0.26106 0.26730 0.27319 Eigenvalues --- 0.28499 0.30507 0.31731 0.33525 0.33546 Eigenvalues --- 0.33673 0.33787 0.34106 0.34260 0.34266 Eigenvalues --- 0.34605 0.34688 0.34745 0.35219 0.35605 Eigenvalues --- 0.37662 0.54617 0.55262 0.77710 1.76933 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D32 1 -0.94629 0.17173 0.10557 0.08514 0.06836 D15 D13 A14 D33 A16 1 0.05752 0.05468 0.05047 0.05033 -0.04998 Angle between quadratic step and forces= 83.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007441 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 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R2 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R3 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R4 2.88626 0.00000 0.00000 0.00000 0.00000 2.88626 R5 2.86148 0.00000 0.00000 0.00000 0.00000 2.86148 R6 2.89798 0.00000 0.00000 0.00000 0.00000 2.89798 R7 2.69387 0.00000 0.00000 0.00000 0.00000 2.69387 R8 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R9 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 R10 2.22431 0.00000 0.00000 -0.00002 -0.00002 2.22429 R11 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R12 2.05749 0.00000 0.00000 0.00000 0.00000 2.05750 R13 2.91448 0.00000 0.00000 0.00000 0.00000 2.91449 R14 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R15 2.05977 0.00000 0.00000 0.00000 0.00000 2.05977 R16 2.66548 0.00000 0.00000 0.00000 0.00000 2.66548 R17 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 R18 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R19 2.06428 0.00000 0.00000 0.00000 0.00000 2.06429 R20 1.80976 0.00000 0.00000 0.00000 0.00000 1.80976 R21 2.62381 0.00001 0.00000 0.00002 0.00002 2.62383 A1 1.89833 0.00000 0.00000 0.00000 0.00000 1.89834 A2 1.88262 0.00000 0.00000 0.00000 0.00000 1.88263 A3 1.93546 0.00000 0.00000 0.00000 0.00000 1.93546 A4 1.89671 0.00000 0.00000 -0.00001 -0.00001 1.89670 A5 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A6 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A7 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A8 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A9 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A10 1.91445 0.00000 0.00000 0.00000 0.00000 1.91444 A11 1.86028 0.00000 0.00000 0.00001 0.00001 1.86029 A12 1.91053 0.00000 0.00000 0.00001 0.00001 1.91053 A13 1.96003 0.00000 0.00000 -0.00001 -0.00001 1.96002 A14 2.07718 0.00000 0.00000 0.00001 0.00001 2.07720 A15 2.01106 0.00000 0.00000 -0.00001 -0.00001 2.01106 A16 1.93493 0.00000 0.00000 0.00001 0.00001 1.93494 A17 1.92570 0.00000 0.00000 -0.00001 -0.00001 1.92569 A18 1.94169 -0.00001 0.00000 0.00000 0.00000 1.94169 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.87393 0.00000 0.00000 0.00001 0.00001 1.87394 A21 1.89001 0.00000 0.00000 -0.00001 -0.00001 1.89000 A22 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A23 1.92895 0.00000 0.00000 0.00001 0.00001 1.92896 A24 1.90032 -0.00001 0.00000 -0.00001 -0.00001 1.90031 A25 1.92916 0.00000 0.00000 0.00000 0.00000 1.92915 A26 1.84363 0.00000 0.00000 0.00000 0.00000 1.84363 A27 1.91950 0.00000 0.00000 0.00000 0.00000 1.91949 A28 1.92941 0.00000 0.00000 0.00000 0.00000 1.92942 A29 1.93805 0.00000 0.00000 0.00000 0.00000 1.93805 A30 1.92058 0.00000 0.00000 0.00000 0.00000 1.92059 A31 1.89884 0.00000 0.00000 0.00000 0.00000 1.89883 A32 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A33 1.88497 0.00000 0.00000 -0.00001 -0.00001 1.88497 A34 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A35 1.87657 -0.00001 0.00000 -0.00001 -0.00001 1.87656 A36 1.75437 0.00000 0.00000 0.00000 0.00000 1.75437 D1 -1.01450 0.00000 0.00000 -0.00006 -0.00006 -1.01455 D2 1.10669 0.00000 0.00000 -0.00006 -0.00006 1.10662 D3 -3.06459 0.00000 0.00000 -0.00006 -0.00006 -3.06465 D4 1.08769 0.00000 0.00000 -0.00005 -0.00005 1.08764 D5 -3.07431 0.00000 0.00000 -0.00006 -0.00006 -3.07437 D6 -0.96240 0.00000 0.00000 -0.00005 -0.00005 -0.96246 D7 -3.10047 0.00000 0.00000 -0.00006 -0.00006 -3.10053 D8 -0.97929 0.00000 0.00000 -0.00007 -0.00007 -0.97936 D9 1.13262 0.00000 0.00000 -0.00006 -0.00006 1.13256 D10 1.09838 0.00000 0.00000 -0.00007 -0.00007 1.09831 D11 -2.75953 0.00000 0.00000 -0.00008 -0.00008 -2.75961 D12 -1.03054 0.00000 0.00000 -0.00007 -0.00007 -1.03061 D13 1.39473 0.00000 0.00000 -0.00007 -0.00007 1.39466 D14 -3.09730 0.00000 0.00000 -0.00008 -0.00008 -3.09738 D15 -0.67203 0.00000 0.00000 -0.00008 -0.00008 -0.67211 D16 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D17 -1.03695 0.00000 0.00000 0.00000 0.00000 -1.03695 D18 1.04914 0.00000 0.00000 -0.00001 -0.00001 1.04914 D19 -1.01695 0.00000 0.00000 -0.00001 -0.00001 -1.01695 D20 1.09236 0.00000 0.00000 -0.00001 -0.00001 1.09236 D21 -3.10473 0.00000 0.00000 -0.00001 -0.00001 -3.10474 D22 1.01843 0.00000 0.00000 0.00000 0.00000 1.01843 D23 3.12773 0.00000 0.00000 0.00000 0.00000 3.12774 D24 -1.06936 0.00000 0.00000 -0.00001 -0.00001 -1.06936 D25 -1.00226 0.00000 0.00000 -0.00032 -0.00032 -1.00258 D26 -3.09403 0.00000 0.00000 -0.00032 -0.00032 -3.09435 D27 1.11982 0.00000 0.00000 -0.00032 -0.00032 1.11950 D28 -0.40565 0.00000 0.00000 0.00008 0.00008 -0.40558 D29 -2.50671 0.00000 0.00000 0.00008 0.00008 -2.50663 D30 1.67836 0.00000 0.00000 0.00009 0.00009 1.67845 D31 1.99965 0.00000 0.00000 0.00007 0.00007 1.99972 D32 -0.10140 0.00000 0.00000 0.00007 0.00007 -0.10133 D33 -2.19952 0.00000 0.00000 0.00009 0.00009 -2.19943 D34 2.92702 0.00000 0.00000 -0.00003 -0.00003 2.92700 D35 -1.20711 0.00000 0.00000 -0.00002 -0.00002 -1.20714 D36 0.90303 0.00000 0.00000 -0.00003 -0.00003 0.90301 D37 -1.23615 0.00000 0.00000 -0.00001 -0.00001 -1.23617 D38 0.91290 0.00000 0.00000 -0.00001 -0.00001 0.91288 D39 3.02304 0.00000 0.00000 -0.00001 -0.00001 3.02303 D40 0.80794 0.00000 0.00000 -0.00001 -0.00001 0.80793 D41 2.95699 0.00000 0.00000 -0.00001 -0.00001 2.95698 D42 -1.21605 0.00000 0.00000 -0.00001 -0.00001 -1.21606 D43 -1.22916 0.00000 0.00000 0.00000 0.00000 -1.22917 D44 2.96882 0.00000 0.00000 0.00000 0.00000 2.96881 D45 0.88677 0.00000 0.00000 0.00000 0.00000 0.88677 D46 0.89583 0.00000 0.00000 -0.00001 -0.00001 0.89582 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-8.285552D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5273 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5142 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5335 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4255 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R9 R(6,9) 1.506 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1771 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0888 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5423 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4105 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0924 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9577 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8663 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8936 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6734 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1355 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4365 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4788 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.4411 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.1006 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.6897 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.5864 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4651 -DE/DX = 0.0 ! ! A13 A(5,6,7) 112.3014 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.0137 -DE/DX = 0.0 ! ! A15 A(7,6,9) 115.2255 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.8635 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.3343 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.2508 -DE/DX = 0.0 ! ! A19 A(10,9,11) 108.6257 -DE/DX = 0.0 ! ! A20 A(10,9,12) 107.3681 -DE/DX = 0.0 ! ! A21 A(11,9,12) 108.2898 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.1698 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.5209 -DE/DX = 0.0 ! ! A24 A(9,12,21) 108.8803 -DE/DX = 0.0 ! ! A25 A(13,12,14) 110.5326 -DE/DX = 0.0 ! ! A26 A(13,12,21) 105.6323 -DE/DX = 0.0 ! ! A27 A(14,12,21) 109.979 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.5473 -DE/DX = 0.0 ! ! A29 A(5,15,17) 111.0423 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.0414 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7952 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3313 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.0009 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.6084 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.5196 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.5178 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.1265 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 63.4084 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -175.5881 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.3201 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -176.145 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -55.1416 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.644 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -56.1091 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 64.8943 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 62.9326 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -158.1097 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -59.0457 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 79.912 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) -177.4623 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -38.5046 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 179.7324 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -59.4131 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 60.1114 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -58.2668 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 62.5878 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -177.8878 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 58.3515 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) 179.206 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -61.2696 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -57.425 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) -177.275 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) 64.1612 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -23.2422 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -143.6238 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 96.163 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 114.5716 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -5.81 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -126.0232 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 167.706 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -69.1625 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) 51.7401 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -70.8264 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 52.3051 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 173.2076 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 46.2915 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 169.423 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -69.6744 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) -70.4259 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) 170.1006 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) 50.8085 -DE/DX = 0.0 ! ! 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 6 days 4 hours 2 minutes 19.7 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 10:53:57 2018.