Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496700/Gau-32549.inp" -scrdir="/scratch/9496700/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 32554. 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-ts103-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; ---- M103 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.17972 -1.14291 -0.70755 1 1.64289 -2.09273 -0.60913 1 2.28923 -0.91098 -1.77244 1 3.18018 -1.25886 -0.27831 6 1.42813 -0.01927 0.01012 6 0.07155 0.21231 -0.65459 1 0.13097 0.17845 -1.74711 1 -0.73779 -0.91275 -0.42861 6 -0.89049 1.26389 -0.13736 1 -0.83456 2.17851 -0.74765 1 -0.6617 1.54006 0.89794 6 -2.35348 0.75972 -0.17714 1 -3.02538 1.43896 0.3578 1 -2.70582 0.62201 -1.20699 6 1.32791 -0.31066 1.51319 1 0.86375 0.5164 2.06414 1 0.72752 -1.2079 1.69909 1 2.33092 -0.46677 1.9242 8 2.23982 1.16596 -0.21158 1 1.90103 1.88557 0.34589 8 -2.43974 -0.47627 0.52438 8 -1.76023 -1.45075 -0.26014 Add virtual bond connecting atoms O22 and H8 Dist= 2.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5305 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5283 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5343 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4535 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0947 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5162 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1676 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.101 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5479 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.095 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4238 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9713 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4237 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6586 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7089 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7187 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1936 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4574 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.0393 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.071 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.6098 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.6488 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.3822 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.8052 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.9228 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 112.409 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.3272 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 113.3507 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.784 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 111.3865 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.4089 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.685 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 107.719 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.6825 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.4292 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.6249 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.1076 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.8389 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 105.1059 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 109.5162 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.1186 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.9519 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.5665 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.4835 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.8517 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7541 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.7717 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.0835 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.4909 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.9405 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.1328 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.5348 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.4686 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.4581 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -59.1257 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.8608 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.0659 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 60.2665 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -41.716 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) 179.4428 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -166.2064 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 54.9524 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 71.8707 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -66.9705 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 175.4659 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -64.3431 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 55.7536 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -60.336 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 59.855 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) 179.9517 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 60.3982 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -179.4109 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -59.3141 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -170.309 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 72.5289 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -51.5107 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 99.9054 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -19.9356 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) -140.1957 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -38.5863 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -158.4273 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) 81.3125 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 169.7747 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -67.0108 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) 54.1644 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -68.5303 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 54.6842 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 175.8594 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 47.3559 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 170.5705 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -68.2543 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) -69.916 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) 170.48 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) 52.535 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) 52.0787 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 2.179719 -1.142907 -0.707545 2 1 0 1.642892 -2.092730 -0.609130 3 1 0 2.289231 -0.910976 -1.772439 4 1 0 3.180175 -1.258862 -0.278310 5 6 0 1.428131 -0.019269 0.010119 6 6 0 0.071554 0.212305 -0.654593 7 1 0 0.130968 0.178447 -1.747114 8 1 0 -0.737789 -0.912745 -0.428608 9 6 0 -0.890493 1.263892 -0.137363 10 1 0 -0.834563 2.178511 -0.747646 11 1 0 -0.661696 1.540057 0.897937 12 6 0 -2.353476 0.759720 -0.177144 13 1 0 -3.025383 1.438959 0.357799 14 1 0 -2.705817 0.622012 -1.206993 15 6 0 1.327906 -0.310656 1.513187 16 1 0 0.863749 0.516403 2.064143 17 1 0 0.727521 -1.207904 1.699085 18 1 0 2.330924 -0.466773 1.924197 19 8 0 2.239818 1.165955 -0.211584 20 1 0 1.901025 1.885568 0.345894 21 8 0 -2.439744 -0.476268 0.524377 22 8 0 -1.760234 -1.450747 -0.260140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095460 0.000000 3 H 1.095347 1.779771 0.000000 4 H 1.094806 1.779892 1.774043 0.000000 5 C 1.530519 2.174588 2.171209 2.165512 0.000000 6 C 2.506744 2.790046 2.725698 3.459689 1.528323 7 H 2.650294 2.956208 2.417764 3.677078 2.193078 8 H 2.939836 2.663193 3.311908 3.936093 2.383693 9 C 3.942587 4.231727 4.184993 4.791085 2.654104 10 H 4.485457 4.939683 4.511454 5.306028 3.244107 11 H 4.224868 4.558456 4.674018 4.896680 2.754468 12 C 4.944813 4.928898 5.185646 5.891197 3.865546 13 H 5.907121 5.933007 6.189122 6.796457 4.699053 14 H 5.218510 5.161253 5.255501 6.248603 4.356849 15 C 2.519896 2.789128 3.475610 2.745807 1.534329 16 H 3.488172 3.815891 4.334602 3.742256 2.196471 17 H 2.811578 2.636034 3.818191 3.150905 2.180897 18 H 2.721413 3.087858 3.723462 2.489914 2.163097 19 O 2.362294 3.336674 2.598529 2.601627 1.453528 20 H 3.218550 4.099458 3.529688 3.451564 1.991175 21 O 4.827160 4.534943 5.275181 5.730641 3.928583 22 O 3.977206 3.480690 4.356210 4.944167 3.505402 6 7 8 9 10 6 C 0.000000 7 H 1.094659 0.000000 8 H 1.404223 1.919348 0.000000 9 C 1.516211 2.193826 2.201338 0.000000 10 H 2.166950 2.435455 3.109182 1.100955 0.000000 11 H 2.170468 3.078732 2.789579 1.095656 1.773542 12 C 2.531480 2.995855 2.338978 1.547931 2.155351 13 H 3.481470 3.997762 3.373727 2.198543 2.562935 14 H 2.861258 2.921614 2.614287 2.202617 2.476950 15 C 2.559527 3.507342 2.898306 3.181951 3.997948 16 H 2.848083 3.895749 3.289559 2.912513 3.681443 17 H 2.826143 3.762198 2.600256 3.478547 4.460315 18 H 3.495148 4.328353 3.892503 4.197947 4.914934 19 O 2.409787 2.789314 3.637889 3.132722 3.280922 20 H 2.673527 3.229249 3.923487 2.900447 2.960589 21 O 2.858447 3.492404 1.998836 2.422031 3.352984 22 O 2.505351 2.905514 1.167571 2.853207 3.777042 11 12 13 14 15 11 H 0.000000 12 C 2.151010 0.000000 13 H 2.426723 1.094983 0.000000 14 H 3.074405 1.097131 1.793906 0.000000 15 C 2.786070 4.189928 4.831894 4.953804 0.000000 16 H 2.175979 3.928499 4.346040 4.842859 1.096823 17 H 3.181674 4.109054 4.784268 4.856098 1.095479 18 H 3.746512 5.278591 5.897071 6.029806 1.095147 19 O 3.128861 4.611352 5.302930 5.074053 2.446794 20 H 2.644176 4.431916 4.946625 5.023049 2.552340 21 O 2.714142 1.423812 2.009681 2.067524 3.898764 22 O 3.390109 2.290194 3.214475 2.467182 3.739132 16 17 18 19 20 16 H 0.000000 17 H 1.767784 0.000000 18 H 1.771672 1.780689 0.000000 19 O 2.737593 3.401897 2.689918 0.000000 20 H 2.429595 3.574606 2.865198 0.971291 0.000000 21 O 3.777478 3.456414 4.971806 5.013665 4.944937 22 O 4.019609 3.175919 4.741003 4.780157 4.990300 21 22 21 O 0.000000 22 O 1.423661 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 2.179719 -1.142907 -0.707545 2 1 0 1.642892 -2.092730 -0.609130 3 1 0 2.289231 -0.910976 -1.772439 4 1 0 3.180175 -1.258862 -0.278310 5 6 0 1.428131 -0.019269 0.010119 6 6 0 0.071554 0.212305 -0.654593 7 1 0 0.130968 0.178447 -1.747114 8 1 0 -0.737789 -0.912745 -0.428608 9 6 0 -0.890493 1.263892 -0.137363 10 1 0 -0.834563 2.178511 -0.747646 11 1 0 -0.661696 1.540057 0.897937 12 6 0 -2.353476 0.759720 -0.177144 13 1 0 -3.025383 1.438959 0.357799 14 1 0 -2.705817 0.622012 -1.206993 15 6 0 1.327906 -0.310656 1.513187 16 1 0 0.863749 0.516403 2.064143 17 1 0 0.727521 -1.207904 1.699085 18 1 0 2.330924 -0.466773 1.924197 19 8 0 2.239818 1.165955 -0.211584 20 1 0 1.901025 1.885568 0.345894 21 8 0 -2.439744 -0.476268 0.524377 22 8 0 -1.760234 -1.450747 -0.260140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6466185 0.9766694 0.8775297 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 501.5606052801 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 = 501.5456896958 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-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) = -462.000451546 A.U. after 18 cycles NFock= 18 Conv=0.56D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, 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 0.12548789D+03 **** Warning!!: The largest beta MO coefficient is 0.12103824D+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= 1.61D-01 1.01D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.01D-03 1.86D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.18D-04 2.53D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.72D-06 3.29D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.12D-08 3.54D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.34D-10 2.27D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.29D-12 2.27D-07. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-13 2.71D-08. 11 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 5.08D-15 3.29D-09. 9 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.02D-14 6.27D-09. 7 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.22D-14 4.35D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.74D-15 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 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 -- -19.32002 -19.30753 -19.26404 -10.36429 -10.35237 Alpha occ. eigenvalues -- -10.31996 -10.31233 -10.28573 -10.28088 -1.22934 Alpha occ. eigenvalues -- -1.13178 -0.99332 -0.92404 -0.87280 -0.79969 Alpha occ. eigenvalues -- -0.77728 -0.71744 -0.67405 -0.62360 -0.60746 Alpha occ. eigenvalues -- -0.58261 -0.55785 -0.54962 -0.52952 -0.51148 Alpha occ. eigenvalues -- -0.50428 -0.48472 -0.47578 -0.47184 -0.46766 Alpha occ. eigenvalues -- -0.44800 -0.44108 -0.42188 -0.41387 -0.38183 Alpha occ. eigenvalues -- -0.35357 -0.30549 Alpha virt. eigenvalues -- 0.02491 0.03414 0.03557 0.04198 0.04979 Alpha virt. eigenvalues -- 0.05303 0.05702 0.06007 0.06820 0.07220 Alpha virt. eigenvalues -- 0.07617 0.08441 0.08625 0.09527 0.10196 Alpha virt. eigenvalues -- 0.10807 0.11135 0.11496 0.11657 0.12418 Alpha virt. eigenvalues -- 0.12633 0.12831 0.13429 0.13841 0.14127 Alpha virt. eigenvalues -- 0.14383 0.14870 0.15202 0.15498 0.16254 Alpha virt. eigenvalues -- 0.16787 0.17323 0.17768 0.18157 0.19470 Alpha virt. eigenvalues -- 0.19626 0.20030 0.20534 0.20712 0.21493 Alpha virt. eigenvalues -- 0.22400 0.22772 0.22845 0.22978 0.23504 Alpha virt. eigenvalues -- 0.23931 0.24955 0.25148 0.25519 0.26157 Alpha virt. eigenvalues -- 0.26450 0.27086 0.27392 0.28393 0.28720 Alpha virt. eigenvalues -- 0.28854 0.29166 0.30012 0.30024 0.30432 Alpha virt. eigenvalues -- 0.31127 0.31761 0.31974 0.32843 0.33176 Alpha virt. eigenvalues -- 0.33552 0.34020 0.34368 0.34533 0.35564 Alpha virt. eigenvalues -- 0.35822 0.36274 0.36982 0.37105 0.38000 Alpha virt. eigenvalues -- 0.38506 0.39122 0.39242 0.39515 0.39738 Alpha virt. eigenvalues -- 0.40197 0.40985 0.41367 0.41428 0.41579 Alpha virt. eigenvalues -- 0.42335 0.42700 0.42842 0.43619 0.44231 Alpha virt. eigenvalues -- 0.44602 0.45056 0.45671 0.46041 0.46700 Alpha virt. eigenvalues -- 0.47469 0.47714 0.47866 0.48366 0.48999 Alpha virt. eigenvalues -- 0.49201 0.49607 0.50599 0.50932 0.51376 Alpha virt. eigenvalues -- 0.51714 0.52694 0.53131 0.53472 0.53808 Alpha virt. eigenvalues -- 0.54236 0.54691 0.55200 0.55327 0.55742 Alpha virt. eigenvalues -- 0.56715 0.57137 0.57704 0.58338 0.58580 Alpha virt. eigenvalues -- 0.58893 0.59250 0.60265 0.60843 0.61143 Alpha virt. eigenvalues -- 0.61300 0.62662 0.63026 0.63195 0.64449 Alpha virt. eigenvalues -- 0.64676 0.65267 0.66845 0.67028 0.68071 Alpha virt. eigenvalues -- 0.68334 0.68525 0.69384 0.70961 0.72055 Alpha virt. eigenvalues -- 0.72659 0.73019 0.73791 0.74132 0.74612 Alpha virt. eigenvalues -- 0.75485 0.76305 0.76999 0.77267 0.77808 Alpha virt. eigenvalues -- 0.78806 0.79650 0.80226 0.80341 0.81893 Alpha virt. eigenvalues -- 0.82052 0.82361 0.82823 0.83398 0.84198 Alpha virt. eigenvalues -- 0.84792 0.85214 0.85465 0.86436 0.86657 Alpha virt. eigenvalues -- 0.87146 0.88099 0.89368 0.89767 0.90459 Alpha virt. eigenvalues -- 0.91463 0.91706 0.92264 0.92796 0.93159 Alpha virt. eigenvalues -- 0.94200 0.94287 0.94718 0.95376 0.96060 Alpha virt. eigenvalues -- 0.96413 0.96805 0.97267 0.98231 0.98958 Alpha virt. eigenvalues -- 0.99699 1.00475 1.00654 1.01259 1.01430 Alpha virt. eigenvalues -- 1.01974 1.02957 1.03600 1.04050 1.04906 Alpha virt. eigenvalues -- 1.05692 1.06143 1.06274 1.06931 1.07602 Alpha virt. eigenvalues -- 1.08021 1.09113 1.09910 1.10308 1.11289 Alpha virt. eigenvalues -- 1.11676 1.12360 1.12831 1.13449 1.13769 Alpha virt. eigenvalues -- 1.14740 1.14994 1.15551 1.16530 1.17082 Alpha virt. eigenvalues -- 1.17934 1.18311 1.19474 1.20099 1.20693 Alpha virt. eigenvalues -- 1.21071 1.21496 1.23220 1.23873 1.24248 Alpha virt. eigenvalues -- 1.25816 1.25978 1.27053 1.27673 1.28472 Alpha virt. eigenvalues -- 1.28746 1.29142 1.30162 1.30919 1.31377 Alpha virt. eigenvalues -- 1.31937 1.32341 1.33385 1.34066 1.35240 Alpha virt. eigenvalues -- 1.36234 1.36748 1.36781 1.37334 1.38899 Alpha virt. eigenvalues -- 1.39830 1.40811 1.40986 1.42302 1.42831 Alpha virt. eigenvalues -- 1.44019 1.44330 1.44758 1.45220 1.45446 Alpha virt. eigenvalues -- 1.46764 1.48147 1.48712 1.49407 1.50036 Alpha virt. eigenvalues -- 1.50338 1.51160 1.51581 1.52352 1.53778 Alpha virt. eigenvalues -- 1.53847 1.54320 1.54521 1.56254 1.56840 Alpha virt. eigenvalues -- 1.57651 1.57789 1.58564 1.59682 1.60042 Alpha virt. eigenvalues -- 1.60696 1.61304 1.62536 1.62986 1.63693 Alpha virt. eigenvalues -- 1.63989 1.64351 1.64648 1.65382 1.65906 Alpha virt. eigenvalues -- 1.66675 1.66983 1.67309 1.68509 1.69116 Alpha virt. eigenvalues -- 1.70445 1.71571 1.72074 1.72335 1.72684 Alpha virt. eigenvalues -- 1.73874 1.73937 1.74766 1.74804 1.76859 Alpha virt. eigenvalues -- 1.77527 1.78093 1.78612 1.78920 1.80586 Alpha virt. eigenvalues -- 1.80932 1.81645 1.82958 1.83203 1.83852 Alpha virt. eigenvalues -- 1.84750 1.85375 1.85736 1.86761 1.87954 Alpha virt. eigenvalues -- 1.88165 1.89507 1.89858 1.91694 1.91894 Alpha virt. eigenvalues -- 1.93416 1.94419 1.95526 1.96405 1.97250 Alpha virt. eigenvalues -- 1.98230 1.99129 2.01185 2.01329 2.01939 Alpha virt. eigenvalues -- 2.02769 2.03330 2.04256 2.05043 2.06704 Alpha virt. eigenvalues -- 2.06888 2.07744 2.08191 2.10165 2.10796 Alpha virt. eigenvalues -- 2.11436 2.12800 2.13666 2.15518 2.15761 Alpha virt. eigenvalues -- 2.17955 2.18665 2.19918 2.20452 2.21140 Alpha virt. eigenvalues -- 2.22990 2.23348 2.24264 2.24971 2.25986 Alpha virt. eigenvalues -- 2.26385 2.28848 2.29784 2.30334 2.31644 Alpha virt. eigenvalues -- 2.32593 2.33395 2.33883 2.35721 2.38650 Alpha virt. eigenvalues -- 2.39496 2.41092 2.41902 2.43008 2.44000 Alpha virt. eigenvalues -- 2.44982 2.46688 2.47477 2.48483 2.50653 Alpha virt. eigenvalues -- 2.52913 2.53665 2.55306 2.56100 2.57977 Alpha virt. eigenvalues -- 2.59215 2.61222 2.61938 2.63367 2.64861 Alpha virt. eigenvalues -- 2.68486 2.69139 2.69316 2.74027 2.75114 Alpha virt. eigenvalues -- 2.77209 2.78808 2.79818 2.81409 2.83992 Alpha virt. eigenvalues -- 2.86395 2.88128 2.88363 2.90338 2.92070 Alpha virt. eigenvalues -- 2.92732 2.94372 2.95547 2.97733 3.01500 Alpha virt. eigenvalues -- 3.03255 3.05082 3.06657 3.07991 3.09351 Alpha virt. eigenvalues -- 3.11900 3.12782 3.16465 3.17681 3.19502 Alpha virt. eigenvalues -- 3.21108 3.24066 3.26205 3.26417 3.28028 Alpha virt. eigenvalues -- 3.31140 3.31238 3.33651 3.34325 3.36851 Alpha virt. eigenvalues -- 3.38146 3.38569 3.39474 3.42425 3.43571 Alpha virt. eigenvalues -- 3.45118 3.45339 3.46574 3.46789 3.48384 Alpha virt. eigenvalues -- 3.49700 3.50725 3.51558 3.52634 3.53387 Alpha virt. eigenvalues -- 3.54428 3.55525 3.57172 3.57220 3.57933 Alpha virt. eigenvalues -- 3.59348 3.60742 3.62950 3.63776 3.64604 Alpha virt. eigenvalues -- 3.65292 3.66211 3.66770 3.68507 3.69147 Alpha virt. eigenvalues -- 3.70554 3.71374 3.72493 3.74382 3.76014 Alpha virt. eigenvalues -- 3.76245 3.77203 3.77426 3.79249 3.79630 Alpha virt. eigenvalues -- 3.80297 3.81375 3.82813 3.83461 3.84227 Alpha virt. eigenvalues -- 3.86972 3.87553 3.88441 3.89035 3.89669 Alpha virt. eigenvalues -- 3.92348 3.93250 3.94185 3.94764 3.96549 Alpha virt. eigenvalues -- 3.97385 3.98478 3.99957 4.01383 4.03377 Alpha virt. eigenvalues -- 4.04075 4.04797 4.05419 4.06335 4.07997 Alpha virt. eigenvalues -- 4.09169 4.10202 4.10401 4.11221 4.12479 Alpha virt. eigenvalues -- 4.13492 4.16293 4.17364 4.17754 4.18965 Alpha virt. eigenvalues -- 4.20019 4.22135 4.23234 4.24142 4.25451 Alpha virt. eigenvalues -- 4.25843 4.27290 4.28393 4.30224 4.31019 Alpha virt. eigenvalues -- 4.32005 4.34693 4.35349 4.35914 4.38872 Alpha virt. eigenvalues -- 4.41207 4.41421 4.43695 4.45243 4.45364 Alpha virt. eigenvalues -- 4.46035 4.47765 4.49418 4.51214 4.52763 Alpha virt. eigenvalues -- 4.52952 4.54952 4.57016 4.57549 4.58281 Alpha virt. eigenvalues -- 4.60451 4.62165 4.62835 4.63499 4.65650 Alpha virt. eigenvalues -- 4.66853 4.67040 4.68333 4.69907 4.70724 Alpha virt. eigenvalues -- 4.72345 4.74479 4.74654 4.76860 4.78485 Alpha virt. eigenvalues -- 4.80183 4.81645 4.82509 4.85428 4.86922 Alpha virt. eigenvalues -- 4.87793 4.89863 4.91360 4.92131 4.93319 Alpha virt. eigenvalues -- 4.94708 4.96702 4.98167 4.98936 5.01234 Alpha virt. eigenvalues -- 5.01562 5.03215 5.03727 5.05340 5.07826 Alpha virt. eigenvalues -- 5.09324 5.10458 5.11433 5.12808 5.13564 Alpha virt. eigenvalues -- 5.14113 5.15709 5.17087 5.18666 5.20326 Alpha virt. eigenvalues -- 5.22141 5.22889 5.24762 5.26662 5.27502 Alpha virt. eigenvalues -- 5.27807 5.29051 5.30295 5.31162 5.34117 Alpha virt. eigenvalues -- 5.35249 5.36333 5.36908 5.39745 5.41525 Alpha virt. eigenvalues -- 5.43848 5.46292 5.47877 5.48459 5.51892 Alpha virt. eigenvalues -- 5.53974 5.55821 5.57179 5.58611 5.60439 Alpha virt. eigenvalues -- 5.62726 5.66663 5.68985 5.74153 5.75110 Alpha virt. eigenvalues -- 5.79194 5.80236 5.81521 5.82552 5.86504 Alpha virt. eigenvalues -- 5.87767 5.88400 5.90285 5.96194 5.98967 Alpha virt. eigenvalues -- 5.99266 6.02116 6.03691 6.07513 6.10192 Alpha virt. eigenvalues -- 6.13726 6.19818 6.27259 6.30664 6.38025 Alpha virt. eigenvalues -- 6.43906 6.45437 6.49168 6.51149 6.57435 Alpha virt. eigenvalues -- 6.57702 6.61590 6.64067 6.64914 6.66260 Alpha virt. eigenvalues -- 6.66630 6.69975 6.71432 6.73578 6.77267 Alpha virt. eigenvalues -- 6.77485 6.78089 6.89246 6.94105 6.96825 Alpha virt. eigenvalues -- 6.99385 7.01373 7.02295 7.03028 7.08810 Alpha virt. eigenvalues -- 7.12012 7.13736 7.21412 7.23046 7.31204 Alpha virt. eigenvalues -- 7.34114 7.37665 7.46224 7.50424 7.56624 Alpha virt. eigenvalues -- 7.64424 7.78351 7.91715 7.92895 7.99785 Alpha virt. eigenvalues -- 8.30169 8.38553 14.14915 14.53519 16.31121 Alpha virt. eigenvalues -- 17.11556 17.48841 17.88917 17.99768 18.33768 Alpha virt. eigenvalues -- 19.32327 Beta occ. eigenvalues -- -19.31852 -19.29804 -19.26254 -10.36453 -10.35188 Beta occ. eigenvalues -- -10.31256 -10.31202 -10.28570 -10.28085 -1.21814 Beta occ. eigenvalues -- -1.12799 -0.97628 -0.91341 -0.87006 -0.79907 Beta occ. eigenvalues -- -0.76556 -0.71149 -0.66528 -0.61213 -0.60105 Beta occ. eigenvalues -- -0.57848 -0.55283 -0.54521 -0.52620 -0.50453 Beta occ. eigenvalues -- -0.49406 -0.47256 -0.46718 -0.46561 -0.46096 Beta occ. eigenvalues -- -0.44534 -0.43692 -0.41342 -0.39975 -0.37352 Beta occ. eigenvalues -- -0.33799 Beta virt. eigenvalues -- -0.04594 0.02663 0.03502 0.03596 0.04296 Beta virt. eigenvalues -- 0.05027 0.05384 0.05802 0.06118 0.06875 Beta virt. eigenvalues -- 0.07264 0.07681 0.08631 0.08740 0.09769 Beta virt. eigenvalues -- 0.10307 0.10914 0.11254 0.11553 0.11807 Beta virt. eigenvalues -- 0.12523 0.12720 0.12886 0.13669 0.13945 Beta virt. eigenvalues -- 0.14202 0.14584 0.15000 0.15302 0.15603 Beta virt. eigenvalues -- 0.16396 0.16879 0.17422 0.17845 0.18242 Beta virt. eigenvalues -- 0.19553 0.19804 0.20136 0.20602 0.20970 Beta virt. eigenvalues -- 0.21583 0.22565 0.22974 0.23133 0.23158 Beta virt. eigenvalues -- 0.23647 0.24122 0.25150 0.25325 0.25688 Beta virt. eigenvalues -- 0.26329 0.26557 0.27348 0.27516 0.28532 Beta virt. eigenvalues -- 0.28829 0.29001 0.29248 0.30125 0.30411 Beta virt. eigenvalues -- 0.30527 0.31296 0.31886 0.32080 0.32935 Beta virt. eigenvalues -- 0.33486 0.33891 0.34106 0.34450 0.34658 Beta virt. eigenvalues -- 0.35686 0.35892 0.36340 0.37064 0.37221 Beta virt. eigenvalues -- 0.38224 0.38757 0.39212 0.39360 0.39710 Beta virt. eigenvalues -- 0.39829 0.40322 0.41104 0.41464 0.41585 Beta virt. eigenvalues -- 0.41810 0.42544 0.42905 0.43373 0.43732 Beta virt. eigenvalues -- 0.44363 0.44701 0.45257 0.45826 0.46210 Beta virt. eigenvalues -- 0.46849 0.47567 0.47836 0.48006 0.48468 Beta virt. eigenvalues -- 0.49050 0.49308 0.49732 0.50691 0.51032 Beta virt. eigenvalues -- 0.51548 0.51830 0.52778 0.53290 0.53605 Beta virt. eigenvalues -- 0.53879 0.54308 0.54780 0.55408 0.55500 Beta virt. eigenvalues -- 0.55808 0.56854 0.57426 0.57806 0.58421 Beta virt. eigenvalues -- 0.58628 0.59092 0.59388 0.60501 0.60954 Beta virt. eigenvalues -- 0.61290 0.61356 0.62779 0.63134 0.63316 Beta virt. eigenvalues -- 0.64514 0.64743 0.65433 0.67011 0.67129 Beta virt. eigenvalues -- 0.68182 0.68463 0.68603 0.69461 0.71021 Beta virt. eigenvalues -- 0.72149 0.72762 0.73087 0.73887 0.74405 Beta virt. eigenvalues -- 0.74657 0.75663 0.76429 0.77037 0.77349 Beta virt. eigenvalues -- 0.77922 0.78870 0.79805 0.80272 0.80408 Beta virt. eigenvalues -- 0.81991 0.82192 0.82564 0.82890 0.83445 Beta virt. eigenvalues -- 0.84247 0.84857 0.85348 0.85566 0.86511 Beta virt. eigenvalues -- 0.86729 0.87205 0.88170 0.89451 0.89851 Beta virt. eigenvalues -- 0.90536 0.91570 0.91771 0.92372 0.92901 Beta virt. eigenvalues -- 0.93232 0.94305 0.94370 0.94792 0.95486 Beta virt. eigenvalues -- 0.96208 0.96497 0.96907 0.97479 0.98310 Beta virt. eigenvalues -- 0.99073 0.99783 1.00562 1.00678 1.01441 Beta virt. eigenvalues -- 1.01535 1.02163 1.03075 1.03672 1.04280 Beta virt. eigenvalues -- 1.05004 1.05766 1.06226 1.06385 1.07019 Beta virt. eigenvalues -- 1.07656 1.08087 1.09238 1.10067 1.10383 Beta virt. eigenvalues -- 1.11435 1.11742 1.12460 1.12959 1.13534 Beta virt. eigenvalues -- 1.13844 1.14855 1.15186 1.15611 1.16625 Beta virt. eigenvalues -- 1.17204 1.18093 1.18361 1.19574 1.20178 Beta virt. eigenvalues -- 1.20747 1.21101 1.21579 1.23311 1.23933 Beta virt. eigenvalues -- 1.24315 1.25850 1.26093 1.27091 1.27739 Beta virt. eigenvalues -- 1.28529 1.28837 1.29203 1.30313 1.30968 Beta virt. eigenvalues -- 1.31461 1.32117 1.32461 1.33497 1.34104 Beta virt. eigenvalues -- 1.35378 1.36397 1.36831 1.36892 1.37396 Beta virt. eigenvalues -- 1.39009 1.39939 1.40863 1.41069 1.42369 Beta virt. eigenvalues -- 1.42905 1.44072 1.44420 1.44804 1.45313 Beta virt. eigenvalues -- 1.45523 1.46812 1.48251 1.48774 1.49537 Beta virt. eigenvalues -- 1.50110 1.50437 1.51276 1.51754 1.52435 Beta virt. eigenvalues -- 1.53940 1.54000 1.54405 1.54604 1.56380 Beta virt. eigenvalues -- 1.56952 1.57768 1.57908 1.58727 1.59774 Beta virt. eigenvalues -- 1.60123 1.60865 1.61435 1.62723 1.63088 Beta virt. eigenvalues -- 1.63918 1.64235 1.64436 1.64739 1.65480 Beta virt. eigenvalues -- 1.66047 1.66870 1.67095 1.67352 1.68638 Beta virt. eigenvalues -- 1.69203 1.70720 1.71805 1.72345 1.72510 Beta virt. eigenvalues -- 1.72846 1.74006 1.74085 1.74870 1.75040 Beta virt. eigenvalues -- 1.76997 1.77629 1.78211 1.78733 1.79152 Beta virt. eigenvalues -- 1.80782 1.81050 1.81749 1.83096 1.83379 Beta virt. eigenvalues -- 1.84021 1.84886 1.85464 1.86048 1.86873 Beta virt. eigenvalues -- 1.88074 1.88271 1.89773 1.89938 1.91897 Beta virt. eigenvalues -- 1.92175 1.93664 1.94653 1.95682 1.96590 Beta virt. eigenvalues -- 1.97465 1.98415 1.99317 2.01249 2.01540 Beta virt. eigenvalues -- 2.02189 2.02984 2.03515 2.04343 2.05166 Beta virt. eigenvalues -- 2.06865 2.07213 2.07953 2.08356 2.10250 Beta virt. eigenvalues -- 2.10939 2.11653 2.13087 2.13843 2.15798 Beta virt. eigenvalues -- 2.15893 2.18180 2.18783 2.20160 2.20710 Beta virt. eigenvalues -- 2.21273 2.23164 2.23491 2.24479 2.25208 Beta virt. eigenvalues -- 2.26140 2.26657 2.28959 2.30116 2.30661 Beta virt. eigenvalues -- 2.31806 2.32696 2.33739 2.34152 2.35911 Beta virt. eigenvalues -- 2.38812 2.39719 2.41428 2.42112 2.43172 Beta virt. eigenvalues -- 2.44244 2.45146 2.47016 2.48087 2.48823 Beta virt. eigenvalues -- 2.50928 2.53171 2.53936 2.55799 2.56318 Beta virt. eigenvalues -- 2.58314 2.59578 2.61425 2.62091 2.63546 Beta virt. eigenvalues -- 2.65062 2.68757 2.69398 2.69528 2.74339 Beta virt. eigenvalues -- 2.75438 2.77371 2.79040 2.80029 2.81644 Beta virt. eigenvalues -- 2.84243 2.86618 2.88266 2.88666 2.90864 Beta virt. eigenvalues -- 2.92360 2.92936 2.94682 2.95882 2.98065 Beta virt. eigenvalues -- 3.01758 3.03444 3.05277 3.07063 3.08194 Beta virt. eigenvalues -- 3.09640 3.12274 3.12960 3.16816 3.18104 Beta virt. eigenvalues -- 3.19904 3.21424 3.24365 3.26641 3.26865 Beta virt. eigenvalues -- 3.28275 3.31360 3.31518 3.33747 3.34473 Beta virt. eigenvalues -- 3.37054 3.38499 3.38714 3.39748 3.42615 Beta virt. eigenvalues -- 3.43874 3.45395 3.45583 3.46847 3.47174 Beta virt. eigenvalues -- 3.48973 3.49974 3.50838 3.51720 3.53123 Beta virt. eigenvalues -- 3.53596 3.54708 3.55641 3.57331 3.57556 Beta virt. eigenvalues -- 3.58180 3.59564 3.60947 3.63320 3.63974 Beta virt. eigenvalues -- 3.64833 3.65567 3.66492 3.67104 3.68690 Beta virt. eigenvalues -- 3.69462 3.70801 3.71613 3.72677 3.74668 Beta virt. eigenvalues -- 3.76304 3.76429 3.77532 3.77689 3.79398 Beta virt. eigenvalues -- 3.79913 3.80436 3.81702 3.83029 3.83672 Beta virt. eigenvalues -- 3.84522 3.87334 3.87988 3.88770 3.89291 Beta virt. eigenvalues -- 3.90010 3.92527 3.93554 3.94317 3.94850 Beta virt. eigenvalues -- 3.97003 3.97739 3.98872 4.00670 4.01629 Beta virt. eigenvalues -- 4.03824 4.04378 4.05030 4.05574 4.06631 Beta virt. eigenvalues -- 4.08361 4.09233 4.10447 4.10766 4.11360 Beta virt. eigenvalues -- 4.12762 4.13755 4.16748 4.17835 4.18251 Beta virt. eigenvalues -- 4.19142 4.20149 4.22532 4.23365 4.24396 Beta virt. eigenvalues -- 4.25925 4.26395 4.27483 4.28578 4.30497 Beta virt. eigenvalues -- 4.31243 4.32246 4.34862 4.35571 4.36167 Beta virt. eigenvalues -- 4.39100 4.41363 4.41595 4.43904 4.45380 Beta virt. eigenvalues -- 4.45632 4.46243 4.48020 4.49584 4.51410 Beta virt. eigenvalues -- 4.52950 4.53161 4.55111 4.57151 4.57986 Beta virt. eigenvalues -- 4.58446 4.60662 4.62361 4.62993 4.63636 Beta virt. eigenvalues -- 4.65791 4.67051 4.67135 4.68493 4.69981 Beta virt. eigenvalues -- 4.70948 4.72799 4.74607 4.74799 4.77240 Beta virt. eigenvalues -- 4.78612 4.80365 4.81881 4.82740 4.85848 Beta virt. eigenvalues -- 4.87337 4.87913 4.90105 4.91526 4.92248 Beta virt. eigenvalues -- 4.93587 4.95044 4.96905 4.98466 4.99317 Beta virt. eigenvalues -- 5.01459 5.01653 5.03456 5.03838 5.05651 Beta virt. eigenvalues -- 5.07986 5.09526 5.10658 5.11529 5.13086 Beta virt. eigenvalues -- 5.13673 5.14219 5.15965 5.17308 5.18914 Beta virt. eigenvalues -- 5.20457 5.22303 5.23081 5.25100 5.26841 Beta virt. eigenvalues -- 5.27650 5.28119 5.29208 5.30543 5.31351 Beta virt. eigenvalues -- 5.34229 5.35403 5.36466 5.37015 5.39832 Beta virt. eigenvalues -- 5.41757 5.44050 5.46637 5.47962 5.48655 Beta virt. eigenvalues -- 5.52181 5.54207 5.56029 5.57512 5.58767 Beta virt. eigenvalues -- 5.60600 5.63198 5.67031 5.69335 5.74320 Beta virt. eigenvalues -- 5.75620 5.79872 5.80614 5.81817 5.82755 Beta virt. eigenvalues -- 5.86892 5.87997 5.88733 5.90498 5.96295 Beta virt. eigenvalues -- 5.99091 5.99479 6.02342 6.03815 6.07590 Beta virt. eigenvalues -- 6.10326 6.13918 6.20210 6.27572 6.31362 Beta virt. eigenvalues -- 6.39257 6.44427 6.46064 6.49760 6.51300 Beta virt. eigenvalues -- 6.57527 6.58165 6.61846 6.64122 6.65398 Beta virt. eigenvalues -- 6.66519 6.67330 6.70387 6.72072 6.74459 Beta virt. eigenvalues -- 6.77587 6.77811 6.78467 6.90996 6.94437 Beta virt. eigenvalues -- 6.97569 7.00527 7.01791 7.02590 7.03628 Beta virt. eigenvalues -- 7.10361 7.12713 7.14232 7.21804 7.25274 Beta virt. eigenvalues -- 7.32518 7.34560 7.38699 7.47549 7.51220 Beta virt. eigenvalues -- 7.58111 7.64752 7.79737 7.91989 7.94593 Beta virt. eigenvalues -- 8.01564 8.30419 8.39059 14.15913 14.53955 Beta virt. eigenvalues -- 16.31373 17.11654 17.49037 17.89289 17.99943 Beta virt. eigenvalues -- 18.33833 19.32744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.008270 0.443715 0.458611 0.439589 -0.718614 0.065723 2 H 0.443715 0.360807 0.007390 -0.011862 -0.078083 0.000850 3 H 0.458611 0.007390 0.385509 -0.005947 -0.020436 -0.039741 4 H 0.439589 -0.011862 -0.005947 0.420237 -0.083423 0.006747 5 C -0.718614 -0.078083 -0.020436 -0.083423 6.034310 -0.319032 6 C 0.065723 0.000850 -0.039741 0.006747 -0.319032 7.177325 7 H -0.104405 -0.005377 -0.034721 0.002576 -0.098985 0.202329 8 H -0.017382 -0.005763 0.005641 0.001458 0.053598 -0.021809 9 C -0.024440 0.004515 0.009255 -0.009913 0.145265 -0.421384 10 H 0.011680 0.001034 0.000953 -0.000003 -0.019835 -0.031956 11 H -0.003942 0.000532 0.001040 -0.002233 0.032693 -0.083632 12 C -0.004444 -0.000061 -0.001215 0.001736 -0.040702 0.097343 13 H 0.000100 -0.000172 -0.000062 0.000077 -0.015110 0.028402 14 H -0.001412 -0.000058 -0.000008 0.000035 0.012905 -0.038653 15 C -0.109268 -0.019424 -0.001950 -0.016029 -0.132320 -0.092568 16 H 0.026625 -0.000915 0.001606 0.004017 -0.075187 -0.044929 17 H -0.045249 -0.001749 -0.002897 -0.005345 0.043973 -0.024642 18 H -0.033367 -0.002104 -0.002630 -0.007091 -0.050128 -0.001659 19 O 0.010944 0.000505 0.018821 0.011715 -0.649019 0.204370 20 H -0.037174 0.000496 -0.005346 -0.002735 0.011001 0.019448 21 O 0.005191 0.000481 -0.000090 0.000290 -0.012339 0.068628 22 O -0.005730 0.002319 0.000168 0.000851 0.004165 -0.154622 7 8 9 10 11 12 1 C -0.104405 -0.017382 -0.024440 0.011680 -0.003942 -0.004444 2 H -0.005377 -0.005763 0.004515 0.001034 0.000532 -0.000061 3 H -0.034721 0.005641 0.009255 0.000953 0.001040 -0.001215 4 H 0.002576 0.001458 -0.009913 -0.000003 -0.002233 0.001736 5 C -0.098985 0.053598 0.145265 -0.019835 0.032693 -0.040702 6 C 0.202329 -0.021809 -0.421384 -0.031956 -0.083632 0.097343 7 H 0.838548 -0.150961 -0.191909 -0.029235 -0.002549 -0.002118 8 H -0.150961 0.676177 0.034324 0.013775 -0.035385 -0.067244 9 C -0.191909 0.034324 6.206938 0.501046 0.431902 -0.048113 10 H -0.029235 0.013775 0.501046 0.475287 -0.038736 -0.096255 11 H -0.002549 -0.035385 0.431902 -0.038736 0.436604 -0.006206 12 C -0.002118 -0.067244 -0.048113 -0.096255 -0.006206 5.723191 13 H -0.001826 0.021079 -0.054892 0.006373 -0.032272 0.371299 14 H -0.004890 -0.011865 0.026801 -0.021481 0.017775 0.407323 15 C 0.036134 -0.016397 -0.029140 -0.005978 0.005367 0.002171 16 H 0.004461 0.007531 -0.021567 -0.001108 -0.008344 0.001912 17 H 0.013869 -0.039005 0.009406 -0.000236 0.002874 0.000947 18 H 0.002835 -0.003355 0.005801 -0.000543 0.002492 0.000161 19 O -0.026421 0.022707 0.040873 0.012411 -0.002992 -0.006932 20 H 0.016067 -0.014649 -0.020242 -0.013149 0.003921 0.004437 21 O 0.026124 -0.081212 0.018507 0.004521 -0.001276 -0.057913 22 O -0.050818 -0.016153 0.010800 0.003358 0.003884 -0.002082 13 14 15 16 17 18 1 C 0.000100 -0.001412 -0.109268 0.026625 -0.045249 -0.033367 2 H -0.000172 -0.000058 -0.019424 -0.000915 -0.001749 -0.002104 3 H -0.000062 -0.000008 -0.001950 0.001606 -0.002897 -0.002630 4 H 0.000077 0.000035 -0.016029 0.004017 -0.005345 -0.007091 5 C -0.015110 0.012905 -0.132320 -0.075187 0.043973 -0.050128 6 C 0.028402 -0.038653 -0.092568 -0.044929 -0.024642 -0.001659 7 H -0.001826 -0.004890 0.036134 0.004461 0.013869 0.002835 8 H 0.021079 -0.011865 -0.016397 0.007531 -0.039005 -0.003355 9 C -0.054892 0.026801 -0.029140 -0.021567 0.009406 0.005801 10 H 0.006373 -0.021481 -0.005978 -0.001108 -0.000236 -0.000543 11 H -0.032272 0.017775 0.005367 -0.008344 0.002874 0.002492 12 C 0.371299 0.407323 0.002171 0.001912 0.000947 0.000161 13 H 0.434409 -0.051061 0.001057 0.001824 -0.000365 -0.000273 14 H -0.051061 0.435978 -0.001667 -0.001116 -0.000399 0.000167 15 C 0.001057 -0.001667 6.347184 0.381512 0.385697 0.475593 16 H 0.001824 -0.001116 0.381512 0.403681 -0.003213 -0.019095 17 H -0.000365 -0.000399 0.385697 -0.003213 0.376553 0.004274 18 H -0.000273 0.000167 0.475593 -0.019095 0.004274 0.412211 19 O 0.000032 -0.000414 0.049825 0.010517 -0.005374 -0.002351 20 H 0.000086 0.000469 0.010438 -0.003828 -0.000823 0.010363 21 O 0.012157 -0.023109 0.010615 0.005266 0.007032 -0.000548 22 O 0.000039 0.000287 0.000329 0.000584 0.015507 0.001067 19 20 21 22 1 C 0.010944 -0.037174 0.005191 -0.005730 2 H 0.000505 0.000496 0.000481 0.002319 3 H 0.018821 -0.005346 -0.000090 0.000168 4 H 0.011715 -0.002735 0.000290 0.000851 5 C -0.649019 0.011001 -0.012339 0.004165 6 C 0.204370 0.019448 0.068628 -0.154622 7 H -0.026421 0.016067 0.026124 -0.050818 8 H 0.022707 -0.014649 -0.081212 -0.016153 9 C 0.040873 -0.020242 0.018507 0.010800 10 H 0.012411 -0.013149 0.004521 0.003358 11 H -0.002992 0.003921 -0.001276 0.003884 12 C -0.006932 0.004437 -0.057913 -0.002082 13 H 0.000032 0.000086 0.012157 0.000039 14 H -0.000414 0.000469 -0.023109 0.000287 15 C 0.049825 0.010438 0.010615 0.000329 16 H 0.010517 -0.003828 0.005266 0.000584 17 H -0.005374 -0.000823 0.007032 0.015507 18 H -0.002351 0.010363 -0.000548 0.001067 19 O 9.075671 0.135193 -0.000074 0.000072 20 H 0.135193 0.712585 -0.000208 -0.001266 21 O -0.000074 -0.000208 8.653646 -0.210446 22 O 0.000072 -0.001266 -0.210446 8.916313 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.012067 0.001767 -0.003114 0.001945 -0.007839 0.016246 2 H 0.001767 0.003217 -0.002017 -0.000691 -0.007600 0.006960 3 H -0.003114 -0.002017 0.003517 -0.001063 0.007238 -0.005247 4 H 0.001945 -0.000691 -0.001063 0.004808 0.000866 -0.000677 5 C -0.007839 -0.007600 0.007238 0.000866 0.080031 -0.059363 6 C 0.016246 0.006960 -0.005247 -0.000677 -0.059363 0.915273 7 H 0.003321 0.001879 -0.003068 0.000166 -0.020112 0.069204 8 H -0.005100 -0.002397 0.002918 -0.000829 0.019294 -0.099643 9 C -0.001792 0.000173 -0.000499 0.000127 0.002718 -0.088164 10 H 0.000812 0.000197 -0.000215 0.000059 -0.008145 -0.003984 11 H -0.000187 -0.000018 -0.000018 0.000039 0.001943 -0.008433 12 C 0.000907 0.000389 -0.000152 -0.000052 -0.003159 0.036381 13 H -0.000201 -0.000074 0.000046 -0.000014 0.001376 -0.003935 14 H -0.000098 -0.000022 0.000009 0.000000 0.000733 -0.007548 15 C -0.004953 -0.000036 0.000467 -0.002407 0.002213 0.002542 16 H -0.001060 -0.000443 0.000342 -0.000134 0.003146 -0.006165 17 H 0.001090 0.000896 -0.000547 0.000267 -0.006512 0.012696 18 H -0.000362 0.000338 -0.000023 -0.000749 -0.003905 0.002044 19 O 0.000047 0.000461 0.000146 -0.001394 -0.018498 -0.013702 20 H 0.000742 0.000329 -0.000560 0.000114 -0.012540 0.003234 21 O 0.001179 0.000387 -0.000310 0.000035 -0.007691 0.036144 22 O -0.004583 -0.001493 0.001423 0.000011 0.026110 -0.147801 7 8 9 10 11 12 1 C 0.003321 -0.005100 -0.001792 0.000812 -0.000187 0.000907 2 H 0.001879 -0.002397 0.000173 0.000197 -0.000018 0.000389 3 H -0.003068 0.002918 -0.000499 -0.000215 -0.000018 -0.000152 4 H 0.000166 -0.000829 0.000127 0.000059 0.000039 -0.000052 5 C -0.020112 0.019294 0.002718 -0.008145 0.001943 -0.003159 6 C 0.069204 -0.099643 -0.088164 -0.003984 -0.008433 0.036381 7 H -0.037029 -0.006765 0.012625 0.008164 -0.002571 -0.000261 8 H -0.006765 -0.060582 0.013674 -0.006638 0.004723 -0.011738 9 C 0.012625 0.013674 -0.000173 0.019332 -0.001717 -0.010212 10 H 0.008164 -0.006638 0.019332 0.033439 -0.003096 -0.005241 11 H -0.002571 0.004723 -0.001717 -0.003096 -0.000229 -0.000438 12 C -0.000261 -0.011738 -0.010212 -0.005241 -0.000438 0.057304 13 H -0.001207 0.001694 0.000615 -0.002749 0.001681 -0.000496 14 H -0.001333 0.002618 0.002099 -0.002152 0.000908 -0.003068 15 C -0.003121 0.004048 0.001679 0.000564 -0.000332 -0.001092 16 H -0.001670 0.002969 0.001314 -0.000221 0.000306 -0.000742 17 H 0.001038 -0.000946 -0.000741 0.000492 -0.000611 0.000465 18 H 0.000036 -0.000022 -0.000410 -0.000111 0.000023 0.000080 19 O 0.004459 -0.002046 0.004186 0.001223 0.000002 -0.000147 20 H 0.001826 -0.001148 -0.000244 0.000382 -0.000282 0.000120 21 O 0.003605 -0.005805 -0.008391 0.002353 -0.004268 -0.011562 22 O -0.015031 0.002983 0.024136 -0.003021 0.005887 -0.009861 13 14 15 16 17 18 1 C -0.000201 -0.000098 -0.004953 -0.001060 0.001090 -0.000362 2 H -0.000074 -0.000022 -0.000036 -0.000443 0.000896 0.000338 3 H 0.000046 0.000009 0.000467 0.000342 -0.000547 -0.000023 4 H -0.000014 0.000000 -0.002407 -0.000134 0.000267 -0.000749 5 C 0.001376 0.000733 0.002213 0.003146 -0.006512 -0.003905 6 C -0.003935 -0.007548 0.002542 -0.006165 0.012696 0.002044 7 H -0.001207 -0.001333 -0.003121 -0.001670 0.001038 0.000036 8 H 0.001694 0.002618 0.004048 0.002969 -0.000946 -0.000022 9 C 0.000615 0.002099 0.001679 0.001314 -0.000741 -0.000410 10 H -0.002749 -0.002152 0.000564 -0.000221 0.000492 -0.000111 11 H 0.001681 0.000908 -0.000332 0.000306 -0.000611 0.000023 12 C -0.000496 -0.003068 -0.001092 -0.000742 0.000465 0.000080 13 H -0.001516 0.000951 0.000000 0.000057 -0.000172 0.000029 14 H 0.000951 0.000694 0.000013 0.000017 -0.000064 0.000019 15 C 0.000000 0.000013 0.006294 0.000450 -0.001224 0.001448 16 H 0.000057 0.000017 0.000450 0.002738 -0.001561 -0.000511 17 H -0.000172 -0.000064 -0.001224 -0.001561 0.000911 0.000772 18 H 0.000029 0.000019 0.001448 -0.000511 0.000772 0.001363 19 O -0.000112 -0.000017 -0.001992 0.000761 -0.000181 0.000313 20 H -0.000007 0.000041 0.000023 -0.001464 0.000503 0.000454 21 O 0.000628 -0.002347 -0.000065 -0.000537 0.000960 0.000099 22 O 0.000846 0.005852 -0.000265 0.001013 -0.004037 -0.000139 19 20 21 22 1 C 0.000047 0.000742 0.001179 -0.004583 2 H 0.000461 0.000329 0.000387 -0.001493 3 H 0.000146 -0.000560 -0.000310 0.001423 4 H -0.001394 0.000114 0.000035 0.000011 5 C -0.018498 -0.012540 -0.007691 0.026110 6 C -0.013702 0.003234 0.036144 -0.147801 7 H 0.004459 0.001826 0.003605 -0.015031 8 H -0.002046 -0.001148 -0.005805 0.002983 9 C 0.004186 -0.000244 -0.008391 0.024136 10 H 0.001223 0.000382 0.002353 -0.003021 11 H 0.000002 -0.000282 -0.004268 0.005887 12 C -0.000147 0.000120 -0.011562 -0.009861 13 H -0.000112 -0.000007 0.000628 0.000846 14 H -0.000017 0.000041 -0.002347 0.005852 15 C -0.001992 0.000023 -0.000065 -0.000265 16 H 0.000761 -0.001464 -0.000537 0.001013 17 H -0.000181 0.000503 0.000960 -0.004037 18 H 0.000313 0.000454 0.000099 -0.000139 19 O 0.071251 0.005608 0.000530 -0.001439 20 H 0.005608 -0.003443 0.000097 -0.000170 21 O 0.000530 0.000097 0.073662 -0.030184 22 O -0.001439 -0.000170 -0.030184 0.499257 Mulliken charges and spin densities: 1 2 1 C -1.365022 0.010832 2 H 0.302924 0.002202 3 H 0.226049 -0.000725 4 H 0.255252 0.000428 5 C 1.975301 -0.009696 6 C -0.596538 0.656060 7 H 0.561272 0.014155 8 H 0.644888 -0.148737 9 C -0.623833 -0.029667 10 H 0.228076 0.031441 11 H 0.278482 -0.006689 12 C -0.277234 0.037422 13 H 0.279099 -0.002558 14 H 0.254392 -0.002694 15 C -1.281180 0.004253 16 H 0.329766 -0.001396 17 H 0.269164 0.003495 18 H 0.208179 0.000784 19 O -0.900083 0.049460 20 H 0.174916 -0.006384 21 O -0.425244 0.048519 22 O -0.518626 0.349492 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.580797 0.012737 5 C 1.975301 -0.009696 6 C -0.035267 0.670215 9 C -0.117275 -0.004915 12 C 0.256258 0.032170 15 C -0.474071 0.007137 19 O -0.725167 0.043076 21 O -0.425244 0.048519 22 O 0.126262 0.200756 APT charges: 1 1 C -2.557578 2 H 0.405102 3 H 0.648336 4 H 0.916552 5 C 1.789569 6 C -1.176999 7 H 0.773254 8 H 0.578294 9 C -0.970566 10 H 0.689686 11 H 0.489254 12 C -1.406688 13 H 0.844280 14 H 0.719582 15 C -2.102658 16 H 0.491436 17 H 0.353174 18 H 0.840771 19 O -1.138487 20 H 0.648694 21 O -0.357812 22 O -0.477198 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.587588 5 C 1.789569 6 C -0.403745 9 C 0.208375 12 C 0.157174 15 C -0.417277 19 O -0.489793 21 O -0.357812 22 O 0.101097 Electronic spatial extent (au): = 1435.9884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4323 Y= 2.5731 Z= 0.1506 Tot= 2.6135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1479 YY= -55.3932 ZZ= -55.4658 XY= -8.9247 XZ= 3.6912 YZ= 1.9168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1456 YY= 2.6091 ZZ= 2.5365 XY= -8.9247 XZ= 3.6912 YZ= 1.9168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7665 YYY= 11.2908 ZZZ= -2.0596 XYY= 2.2486 XXY= 7.0654 XXZ= 2.0542 XZZ= -0.9039 YZZ= 1.1784 YYZ= 4.4382 XYZ= 3.6195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1215.2241 YYYY= -373.3827 ZZZZ= -261.5612 XXXY= -41.8116 XXXZ= 17.7737 YYYX= 21.6068 YYYZ= 4.2703 ZZZX= -3.3757 ZZZY= 0.7643 XXYY= -265.3557 XXZZ= -240.4368 YYZZ= -108.6613 XXYZ= 9.3473 YYXZ= 3.5850 ZZXY= 2.2892 N-N= 5.015456896958D+02 E-N=-2.083038414039D+03 KE= 4.589454887197D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.886 4.454 104.968 -5.760 1.594 92.874 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00021 0.23626 0.08430 0.07881 2 H(1) 0.00027 1.18854 0.42410 0.39645 3 H(1) -0.00004 -0.19519 -0.06965 -0.06511 4 H(1) -0.00017 -0.76951 -0.27458 -0.25668 5 C(13) 0.00188 2.11398 0.75432 0.70515 6 C(13) 0.06490 72.96466 26.03561 24.33839 7 H(1) -0.00501 -22.40179 -7.99352 -7.47243 8 H(1) -0.02439 -109.01230 -38.89830 -36.36259 9 C(13) -0.00483 -5.43234 -1.93839 -1.81203 10 H(1) 0.01699 75.95741 27.10349 25.33666 11 H(1) 0.00013 0.57820 0.20632 0.19287 12 C(13) 0.00520 5.84367 2.08517 1.94924 13 H(1) -0.00043 -1.90894 -0.68116 -0.63675 14 H(1) -0.00005 -0.21595 -0.07706 -0.07203 15 C(13) 0.00097 1.09508 0.39075 0.36528 16 H(1) -0.00007 -0.29148 -0.10401 -0.09723 17 H(1) 0.00023 1.03118 0.36795 0.34396 18 H(1) 0.00005 0.24105 0.08601 0.08041 19 O(17) 0.01859 -11.26890 -4.02103 -3.75890 20 H(1) -0.00087 -3.89800 -1.39090 -1.30023 21 O(17) 0.01581 -9.58373 -3.41971 -3.19679 22 O(17) 0.02976 -18.04188 -6.43779 -6.01812 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009153 -0.002500 -0.006652 2 Atom 0.002894 0.002640 -0.005533 3 Atom 0.004411 -0.002105 -0.002306 4 Atom 0.003450 -0.000946 -0.002504 5 Atom 0.011093 -0.009645 -0.001448 6 Atom -0.064402 0.394460 -0.330058 7 Atom -0.033440 -0.016730 0.050171 8 Atom 0.079302 0.024163 -0.103465 9 Atom -0.006774 0.026034 -0.019260 10 Atom -0.004755 0.008051 -0.003296 11 Atom -0.005213 0.003522 0.001692 12 Atom 0.034878 -0.003409 -0.031470 13 Atom 0.002005 0.002457 -0.004462 14 Atom 0.003170 -0.001229 -0.001941 15 Atom 0.000508 -0.005494 0.004986 16 Atom -0.001966 -0.003339 0.005305 17 Atom -0.001481 -0.002915 0.004396 18 Atom 0.001187 -0.002011 0.000824 19 Atom 0.198250 -0.096685 -0.101565 20 Atom -0.000214 0.003212 -0.002999 21 Atom 0.313048 -0.125244 -0.187805 22 Atom 0.935287 -0.138725 -0.796563 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004548 -0.002254 -0.000473 2 Atom -0.006148 -0.000325 0.000142 3 Atom -0.003207 -0.004314 0.001948 4 Atom -0.002229 0.000710 -0.000367 5 Atom -0.009578 0.013096 -0.005012 6 Atom 0.492673 -0.119728 -0.186248 7 Atom 0.019376 -0.004644 0.002765 8 Atom 0.150687 -0.040787 -0.031124 9 Atom 0.012328 -0.003641 0.001451 10 Atom -0.005149 0.000454 -0.002428 11 Atom -0.001073 -0.002836 0.008067 12 Atom 0.026351 -0.010995 -0.004197 13 Atom -0.004995 -0.003068 0.002524 14 Atom -0.003780 0.004699 -0.003504 15 Atom 0.000862 0.008960 -0.000323 16 Atom 0.001321 0.003450 0.001744 17 Atom -0.001033 0.004902 -0.004474 18 Atom -0.000470 0.003204 -0.000930 19 Atom 0.105035 0.096620 0.034913 20 Atom 0.002668 0.001357 0.011592 21 Atom 0.156066 0.056210 -0.023077 22 Atom 1.086196 -0.082350 -0.035943 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -0.980 -0.350 -0.327 0.2079 0.2891 0.9344 1 C(13) Bbb -0.0036 -0.489 -0.174 -0.163 0.2618 0.9040 -0.3380 Bcc 0.0109 1.468 0.524 0.490 0.9425 -0.3149 -0.1123 Baa -0.0055 -2.960 -1.056 -0.987 0.0571 0.0256 0.9980 2 H(1) Bbb -0.0034 -1.801 -0.643 -0.601 0.6975 0.7143 -0.0582 Bcc 0.0089 4.761 1.699 1.588 0.7143 -0.6994 -0.0229 Baa -0.0045 -2.410 -0.860 -0.804 0.3326 -0.2840 0.8993 3 H(1) Bbb -0.0034 -1.813 -0.647 -0.605 0.4338 0.8928 0.1216 Bcc 0.0079 4.223 1.507 1.409 0.8374 -0.3497 -0.4201 Baa -0.0026 -1.388 -0.495 -0.463 -0.0701 0.1248 0.9897 4 H(1) Bbb -0.0019 -0.999 -0.357 -0.333 0.3947 0.9147 -0.0873 Bcc 0.0045 2.387 0.852 0.796 0.9161 -0.3845 0.1134 Baa -0.0134 -1.797 -0.641 -0.600 0.3738 0.9273 -0.0207 5 C(13) Bbb -0.0095 -1.277 -0.456 -0.426 -0.4561 0.2032 0.8664 Bcc 0.0229 3.075 1.097 1.026 0.8076 -0.3144 0.4989 Baa -0.3787 -50.812 -18.131 -16.949 0.8443 -0.4813 0.2357 6 C(13) Bbb -0.3751 -50.333 -17.960 -16.789 -0.0984 0.2931 0.9510 Bcc 0.7537 101.144 36.091 33.738 0.5268 0.8261 -0.2002 Baa -0.0465 -24.803 -8.850 -8.273 0.8343 -0.5484 0.0558 7 H(1) Bbb -0.0040 -2.127 -0.759 -0.709 0.5491 0.8358 0.0044 Bcc 0.0505 26.930 9.609 8.983 -0.0490 0.0269 0.9984 Baa -0.1122 -59.867 -21.362 -19.969 0.2475 -0.0527 0.9675 8 H(1) Bbb -0.1010 -53.896 -19.231 -17.978 -0.6023 0.7738 0.1962 Bcc 0.2132 113.763 40.593 37.947 0.7590 0.6312 -0.1598 Baa -0.0208 -2.792 -0.996 -0.931 0.3469 -0.1201 0.9302 9 C(13) Bbb -0.0093 -1.254 -0.448 -0.418 0.8829 -0.2926 -0.3671 Bcc 0.0302 4.046 1.444 1.350 0.3163 0.9487 0.0045 Baa -0.0066 -3.530 -1.260 -1.178 0.9292 0.3471 0.1267 10 H(1) Bbb -0.0037 -1.967 -0.702 -0.656 -0.1792 0.1233 0.9761 Bcc 0.0103 5.497 1.962 1.834 -0.3232 0.9297 -0.1767 Baa -0.0070 -3.718 -1.327 -1.240 0.7166 -0.3777 0.5864 11 H(1) Bbb -0.0042 -2.242 -0.800 -0.748 0.6782 0.5738 -0.4591 Bcc 0.0112 5.960 2.127 1.988 -0.1631 0.7267 0.6673 Baa -0.0332 -4.461 -1.592 -1.488 0.1604 -0.0028 0.9870 12 C(13) Bbb -0.0167 -2.247 -0.802 -0.749 -0.4408 0.8945 0.0742 Bcc 0.0500 6.708 2.394 2.237 0.8831 0.4470 -0.1422 Baa -0.0057 -3.061 -1.092 -1.021 0.3079 -0.1037 0.9458 13 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.6759 0.7234 -0.1407 Bcc 0.0084 4.503 1.607 1.502 -0.6696 0.6826 0.2928 Baa -0.0054 -2.857 -1.020 -0.953 -0.2465 0.4861 0.8384 14 H(1) Bbb -0.0032 -1.719 -0.613 -0.573 0.6217 0.7430 -0.2480 Bcc 0.0086 4.576 1.633 1.527 0.7435 -0.4601 0.4854 Baa -0.0070 -0.939 -0.335 -0.313 0.6850 -0.5045 -0.5256 15 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 0.3890 0.8633 -0.3216 Bcc 0.0120 1.608 0.574 0.537 0.6160 0.0158 0.7876 Baa -0.0042 -2.220 -0.792 -0.741 -0.5886 0.8057 0.0660 16 H(1) Bbb -0.0029 -1.573 -0.561 -0.525 0.7171 0.5580 -0.4177 Bcc 0.0071 3.793 1.353 1.265 0.3734 0.1985 0.9062 Baa -0.0057 -3.015 -1.076 -1.006 -0.4575 0.7077 0.5384 17 H(1) Bbb -0.0032 -1.701 -0.607 -0.567 0.7784 0.6115 -0.1423 Bcc 0.0088 4.716 1.683 1.573 0.4299 -0.3539 0.8306 Baa -0.0025 -1.351 -0.482 -0.451 -0.4283 0.6785 0.5968 18 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.5555 0.7186 -0.4184 Bcc 0.0044 2.329 0.831 0.777 0.7127 -0.1524 0.6847 Baa -0.1341 9.707 3.464 3.238 -0.0234 0.7159 -0.6978 19 O(17) Bbb -0.1268 9.173 3.273 3.060 -0.4013 0.6325 0.6625 Bcc 0.2609 -18.879 -6.737 -6.297 0.9156 0.2956 0.2725 Baa -0.0119 -6.360 -2.269 -2.122 0.0482 -0.6127 0.7888 20 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 0.9740 -0.1460 -0.1729 Bcc 0.0128 6.816 2.432 2.274 0.2212 0.7767 0.5898 Baa -0.2233 16.155 5.764 5.389 -0.2502 0.5808 0.7747 21 O(17) Bbb -0.1436 10.391 3.708 3.466 -0.1818 0.7577 -0.6268 Bcc 0.3669 -26.546 -9.472 -8.855 0.9510 0.2977 0.0840 Baa -0.8212 59.422 21.203 19.821 -0.4677 0.7171 -0.5168 22 O(17) Bbb -0.7920 57.312 20.450 19.117 -0.2460 0.4560 0.8553 Bcc 1.6133 -116.734 -41.654 -38.938 0.8490 0.5271 -0.0369 --------------------------------------------------------------------------------- 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 -0.001063974 0.000390110 0.000420195 2 1 0.001221421 0.003460134 -0.000072820 3 1 -0.000717804 -0.000357831 0.003730442 4 1 -0.003679481 0.000744518 -0.001010895 5 6 0.004096213 0.004456288 -0.000378624 6 6 0.000501820 0.004225104 -0.000087011 7 1 -0.000332345 -0.000476154 0.003784024 8 1 -0.010439860 -0.005504239 0.001642681 9 6 -0.000658450 -0.000857757 -0.000024120 10 1 0.000392261 -0.004124697 0.002070176 11 1 -0.000388638 -0.001291474 -0.003351105 12 6 0.001990806 -0.006376904 0.003514716 13 1 0.002727732 -0.001850181 -0.001992414 14 1 0.001609433 0.000609295 0.002844791 15 6 -0.000639498 0.000016743 -0.000939873 16 1 0.001497674 -0.002444819 -0.002565551 17 1 0.001626647 0.002920204 -0.001393285 18 1 -0.003346033 0.000650252 -0.002060003 19 8 -0.009819943 0.001473256 0.008243968 20 1 0.003532965 -0.009766327 -0.006715034 21 8 0.008177147 -0.002348747 -0.012439164 22 8 0.003711907 0.016453227 0.006778905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016453227 RMS 0.004432705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015346015 RMS 0.003465620 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 --- -0.21173 0.00139 0.00215 0.00280 0.00349 Eigenvalues --- 0.00449 0.01054 0.02276 0.02976 0.03832 Eigenvalues --- 0.03989 0.04312 0.04391 0.04451 0.04482 Eigenvalues --- 0.04579 0.04748 0.06441 0.07019 0.07457 Eigenvalues --- 0.07859 0.09190 0.09825 0.10318 0.11609 Eigenvalues --- 0.11967 0.12444 0.12625 0.13035 0.14225 Eigenvalues --- 0.14786 0.15536 0.17580 0.18271 0.19179 Eigenvalues --- 0.21172 0.22683 0.23069 0.25037 0.26465 Eigenvalues --- 0.27337 0.27938 0.29117 0.30842 0.31845 Eigenvalues --- 0.32778 0.32985 0.33066 0.33117 0.33167 Eigenvalues --- 0.33237 0.33417 0.33663 0.33776 0.33904 Eigenvalues --- 0.34500 0.47154 0.49696 0.68155 1.40224 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93806 0.15520 0.14204 0.11751 0.07334 D43 D29 A22 A16 D33 1 -0.06648 0.05879 -0.05738 -0.05664 -0.05464 RFO step: Lambda0=2.953614374D-04 Lambda=-3.67553858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05912158 RMS(Int)= 0.00108561 Iteration 2 RMS(Cart)= 0.00135916 RMS(Int)= 0.00003914 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00003913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07012 -0.00361 0.00000 -0.01072 -0.01072 2.05939 R2 2.06991 -0.00377 0.00000 -0.01075 -0.01075 2.05916 R3 2.06888 -0.00384 0.00000 -0.01086 -0.01086 2.05803 R4 2.89226 -0.00663 0.00000 -0.01893 -0.01893 2.87333 R5 2.88811 -0.00790 0.00000 -0.01440 -0.01440 2.87371 R6 2.89946 -0.00698 0.00000 -0.01679 -0.01679 2.88268 R7 2.74677 -0.01051 0.00000 -0.03896 -0.03896 2.70781 R8 2.06861 -0.00378 0.00000 -0.01047 -0.01047 2.05814 R9 2.86522 -0.00851 0.00000 -0.02125 -0.02125 2.84397 R10 2.20639 -0.01192 0.00000 0.02174 0.02174 2.22812 R11 2.08050 -0.00455 0.00000 -0.01505 -0.01505 2.06545 R12 2.07049 -0.00357 0.00000 -0.01018 -0.01018 2.06031 R13 2.92517 -0.00768 0.00000 -0.01862 -0.01862 2.90654 R14 2.06922 -0.00379 0.00000 -0.01113 -0.01113 2.05809 R15 2.07328 -0.00326 0.00000 -0.00862 -0.00862 2.06465 R16 2.69061 -0.00953 0.00000 -0.02754 -0.02754 2.66307 R17 2.07270 -0.00377 0.00000 -0.01110 -0.01110 2.06160 R18 2.07016 -0.00352 0.00000 -0.01075 -0.01075 2.05940 R19 2.06953 -0.00393 0.00000 -0.01115 -0.01115 2.05837 R20 1.83547 -0.01232 0.00000 -0.02507 -0.02507 1.81040 R21 2.69033 -0.01535 0.00000 -0.06671 -0.06671 2.62362 A1 1.89645 0.00058 0.00000 0.00204 0.00203 1.89848 A2 1.89733 0.00065 0.00000 0.00234 0.00234 1.89967 A3 1.93241 -0.00075 0.00000 -0.00536 -0.00537 1.92704 A4 1.88833 0.00066 0.00000 0.00352 0.00352 1.89186 A5 1.92785 -0.00051 0.00000 -0.00232 -0.00232 1.92552 A6 1.92055 -0.00057 0.00000 0.00007 0.00007 1.92062 A7 1.92110 -0.00010 0.00000 -0.00732 -0.00754 1.91356 A8 1.93051 0.00037 0.00000 -0.00351 -0.00372 1.92678 A9 1.82647 0.00057 0.00000 0.01420 0.01421 1.84068 A10 1.97889 -0.00105 0.00000 -0.01782 -0.01792 1.96097 A11 1.88155 0.00022 0.00000 0.01260 0.01266 1.89421 A12 1.91851 0.00011 0.00000 0.00496 0.00502 1.92353 A13 1.96191 0.00129 0.00000 0.00739 0.00739 1.96929 A14 2.11756 -0.00227 0.00000 -0.01607 -0.01607 2.10149 A15 1.97834 0.00101 0.00000 0.00402 0.00402 1.98236 A16 1.93355 0.00033 0.00000 0.00214 0.00217 1.93571 A17 1.94406 0.00114 0.00000 -0.00085 -0.00089 1.94317 A18 1.94445 -0.00397 0.00000 -0.01112 -0.01113 1.93332 A19 1.87946 -0.00033 0.00000 0.00201 0.00200 1.88145 A20 1.88005 0.00219 0.00000 0.00914 0.00915 1.88920 A21 1.87941 0.00080 0.00000 -0.00065 -0.00069 1.87872 A22 1.94481 0.00023 0.00000 -0.00061 -0.00060 1.94421 A23 1.94822 -0.00032 0.00000 -0.00664 -0.00665 1.94157 A24 1.90429 -0.00217 0.00000 -0.00722 -0.00723 1.89706 A25 1.91705 0.00014 0.00000 -0.00004 -0.00008 1.91697 A26 1.83444 0.00094 0.00000 0.01200 0.01200 1.84644 A27 1.91142 0.00126 0.00000 0.00364 0.00359 1.91501 A28 1.95684 -0.00083 0.00000 -0.00406 -0.00407 1.95277 A29 1.93648 -0.00087 0.00000 -0.00399 -0.00399 1.93248 A30 1.91230 -0.00052 0.00000 -0.00119 -0.00119 1.91111 A31 1.87594 0.00079 0.00000 0.00200 0.00198 1.87792 A32 1.88237 0.00074 0.00000 0.00240 0.00240 1.88477 A33 1.89812 0.00080 0.00000 0.00535 0.00535 1.90347 A34 1.89842 -0.00194 0.00000 -0.00102 -0.00102 1.89741 A35 1.86896 -0.00119 0.00000 0.00646 0.00646 1.87542 A36 1.75390 0.00011 0.00000 0.00768 0.00768 1.76158 D1 -1.11597 0.00062 0.00000 0.02628 0.02627 -1.08970 D2 1.08442 -0.00054 0.00000 -0.00465 -0.00466 1.07976 D3 -3.13347 0.00011 0.00000 0.00752 0.00753 -3.12595 D4 0.98556 0.00053 0.00000 0.02380 0.02380 1.00936 D5 -3.09723 -0.00063 0.00000 -0.00713 -0.00713 -3.10436 D6 -1.03194 0.00001 0.00000 0.00504 0.00506 -1.02688 D7 3.06935 0.00066 0.00000 0.02675 0.02675 3.09610 D8 -1.01344 -0.00050 0.00000 -0.00417 -0.00418 -1.01763 D9 1.05185 0.00015 0.00000 0.00799 0.00800 1.05985 D10 -0.72808 0.00001 0.00000 0.01150 0.01156 -0.71652 D11 3.13187 -0.00056 0.00000 0.01534 0.01541 -3.13591 D12 -2.90085 0.00037 0.00000 0.03500 0.03491 -2.86593 D13 0.95910 -0.00020 0.00000 0.03884 0.03876 0.99786 D14 1.25438 0.00075 0.00000 0.03132 0.03133 1.28571 D15 -1.16886 0.00018 0.00000 0.03515 0.03518 -1.13368 D16 3.06246 0.00056 0.00000 0.00857 0.00854 3.07099 D17 -1.12300 0.00040 0.00000 0.00560 0.00557 -1.11743 D18 0.97308 0.00051 0.00000 0.00896 0.00892 0.98201 D19 -1.05306 -0.00007 0.00000 -0.01718 -0.01715 -1.07021 D20 1.04467 -0.00023 0.00000 -0.02016 -0.02012 1.02455 D21 3.14075 -0.00012 0.00000 -0.01680 -0.01677 3.12399 D22 1.05415 -0.00042 0.00000 -0.00954 -0.00954 1.04460 D23 -3.13131 -0.00058 0.00000 -0.01252 -0.01251 3.13936 D24 -1.03523 -0.00047 0.00000 -0.00916 -0.00916 -1.04439 D25 -2.97245 -0.00020 0.00000 0.00112 0.00116 -2.97130 D26 1.26587 -0.00046 0.00000 -0.00330 -0.00333 1.26253 D27 -0.89903 0.00062 0.00000 0.00738 0.00737 -0.89166 D28 1.74368 0.00096 0.00000 0.05099 0.05100 1.79468 D29 -0.34794 0.00040 0.00000 0.04760 0.04761 -0.30033 D30 -2.44688 0.00131 0.00000 0.05659 0.05659 -2.39029 D31 -0.67346 0.00030 0.00000 0.05371 0.05370 -0.61975 D32 -2.76508 -0.00026 0.00000 0.05032 0.05032 -2.71476 D33 1.41917 0.00065 0.00000 0.05931 0.05930 1.47847 D34 2.96313 0.00015 0.00000 -0.00386 -0.00384 2.95928 D35 -1.16956 0.00026 0.00000 -0.00920 -0.00919 -1.17875 D36 0.94535 0.00018 0.00000 -0.01377 -0.01374 0.93160 D37 -1.19608 -0.00045 0.00000 -0.00206 -0.00208 -1.19816 D38 0.95442 -0.00034 0.00000 -0.00740 -0.00742 0.94700 D39 3.06933 -0.00042 0.00000 -0.01198 -0.01198 3.05735 D40 0.82652 0.00069 0.00000 0.00460 0.00460 0.83111 D41 2.97702 0.00080 0.00000 -0.00074 -0.00075 2.97627 D42 -1.19126 0.00072 0.00000 -0.00531 -0.00530 -1.19657 D43 -1.22026 0.00068 0.00000 -0.00997 -0.00997 -1.23024 D44 2.97544 0.00099 0.00000 -0.01221 -0.01218 2.96326 D45 0.91691 -0.00030 0.00000 -0.02049 -0.02053 0.89638 D46 0.90895 -0.00013 0.00000 -0.01167 -0.01167 0.89728 Item Value Threshold Converged? Maximum Force 0.015346 0.000450 NO RMS Force 0.003466 0.000300 NO Maximum Displacement 0.191814 0.001800 NO RMS Displacement 0.059024 0.001200 NO Predicted change in Energy=-1.760947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169954 -1.123507 -0.708465 2 1 0 1.618615 -2.060830 -0.637176 3 1 0 2.307714 -0.876826 -1.760858 4 1 0 3.151275 -1.257327 -0.255528 5 6 0 1.416153 -0.009642 0.000773 6 6 0 0.074315 0.212958 -0.679267 7 1 0 0.138602 0.168874 -1.765594 8 1 0 -0.688019 -0.875436 -0.429061 9 6 0 -0.869218 1.271173 -0.174441 10 1 0 -0.842642 2.155659 -0.816005 11 1 0 -0.608967 1.584971 0.836737 12 6 0 -2.313544 0.743424 -0.141556 13 1 0 -2.974524 1.427538 0.388747 14 1 0 -2.693953 0.567897 -1.150607 15 6 0 1.268474 -0.328977 1.485093 16 1 0 0.793097 0.487036 2.031271 17 1 0 0.658892 -1.220813 1.628885 18 1 0 2.252681 -0.496819 1.920545 19 8 0 2.216550 1.165749 -0.175463 20 1 0 1.865500 1.862814 0.380122 21 8 0 -2.338241 -0.459622 0.591942 22 8 0 -1.698297 -1.426301 -0.171963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089785 0.000000 3 H 1.089660 1.771831 0.000000 4 H 1.089060 1.772095 1.767030 0.000000 5 C 1.520503 2.157624 2.156440 2.152454 0.000000 6 C 2.485697 2.748953 2.710265 3.436419 1.520701 7 H 2.629479 2.904367 2.408019 3.659310 2.187249 8 H 2.882293 2.601736 3.278429 3.862141 2.315577 9 C 3.905923 4.183978 4.150122 4.750184 2.625663 10 H 4.454237 4.885545 4.473640 5.283369 3.233854 11 H 4.176829 4.519558 4.616814 4.838505 2.709749 12 C 4.889639 4.855033 5.157845 5.820674 3.807624 13 H 5.846140 5.858170 6.150848 6.719301 4.636168 14 H 5.168551 5.076619 5.241784 6.188643 4.307226 15 C 2.501128 2.761510 3.452007 2.727001 1.525447 16 H 3.463486 3.780702 4.305163 3.719309 2.181240 17 H 2.784956 2.600332 3.785142 3.124791 2.165901 18 H 2.703937 3.064328 3.701373 2.474094 2.150033 19 O 2.350947 3.313837 2.587257 2.598349 1.432913 20 H 3.193090 4.060890 3.504992 3.434028 1.962628 21 O 4.738736 4.441993 5.224425 5.611535 3.827197 22 O 3.916999 3.408952 4.344494 4.853235 3.425866 6 7 8 9 10 6 C 0.000000 7 H 1.089120 0.000000 8 H 1.352167 1.886850 0.000000 9 C 1.504966 2.182322 2.169238 0.000000 10 H 2.152580 2.410783 3.059603 1.092990 0.000000 11 H 2.155821 3.055538 2.768049 1.090267 1.764043 12 C 2.504476 2.996769 2.312076 1.538076 2.147753 13 H 3.451272 3.989608 3.346730 2.184936 2.554703 14 H 2.830451 2.925884 2.574414 2.185671 2.461768 15 C 2.530644 3.477273 2.791141 3.143924 3.990649 16 H 2.817584 3.865976 3.178564 2.871119 3.683331 17 H 2.779387 3.704648 2.483666 3.434690 4.430876 18 H 3.465268 4.301174 3.783083 4.154638 4.909722 19 O 2.398082 2.800025 3.559110 3.087568 3.278548 20 H 2.655687 3.233528 3.830567 2.852413 2.974981 21 O 2.808694 3.476741 1.984585 2.396043 3.325482 22 O 2.467120 2.908339 1.179073 2.822010 3.738633 11 12 13 14 15 11 H 0.000000 12 C 2.137953 0.000000 13 H 2.412746 1.089096 0.000000 14 H 3.054692 1.092568 1.785305 0.000000 15 C 2.758323 4.077607 4.721266 4.842739 0.000000 16 H 2.144331 3.799754 4.216325 4.721271 1.090950 17 H 3.179212 3.978450 4.664056 4.708145 1.089788 18 H 3.701016 5.161480 5.776957 5.919019 1.089244 19 O 3.030485 4.549863 5.228204 5.041961 2.427034 20 H 2.531537 4.357705 4.859565 4.980819 2.526132 21 O 2.688992 1.409237 2.001879 2.053973 3.717954 22 O 3.357362 2.255473 3.176090 2.434317 3.570950 16 17 18 19 20 16 H 0.000000 17 H 1.759737 0.000000 18 H 1.763694 1.774654 0.000000 19 O 2.712295 3.373077 2.675572 0.000000 20 H 2.401896 3.538936 2.844412 0.958024 0.000000 21 O 3.573948 3.261513 4.779449 4.896617 4.807288 22 O 3.836944 2.973486 4.566482 4.695184 4.880955 21 22 21 O 0.000000 22 O 1.388361 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 2.174144 -1.085471 -0.737467 2 1 0 1.625781 -2.027047 -0.718429 3 1 0 2.328109 -0.790205 -1.774999 4 1 0 3.148462 -1.236447 -0.274904 5 6 0 1.403964 -0.008076 0.009508 6 6 0 0.072530 0.240729 -0.681804 7 1 0 0.154851 0.246837 -1.767792 8 1 0 -0.689083 -0.860733 -0.494501 9 6 0 -0.883755 1.271247 -0.144705 10 1 0 -0.850478 2.184367 -0.744482 11 1 0 -0.641521 1.539183 0.883990 12 6 0 -2.326123 0.737377 -0.160072 13 1 0 -2.998691 1.394032 0.390005 14 1 0 -2.689133 0.607038 -1.182295 15 6 0 1.233299 -0.395800 1.474953 16 1 0 0.745474 0.392549 2.050022 17 1 0 0.625312 -1.295478 1.567527 18 1 0 2.210936 -0.579948 1.918539 19 8 0 2.202041 1.177029 -0.099291 20 1 0 1.838887 1.846569 0.481782 21 8 0 -2.357650 -0.498181 0.516944 22 8 0 -1.701050 -1.426442 -0.279771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6888605 1.0170764 0.9112606 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 508.1690858529 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 = 508.1538745626 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.019847 0.004759 -0.002752 Ang= -2.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002109085 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.000066606 -0.000080066 -0.000071742 2 1 -0.000034713 -0.000003090 -0.000044325 3 1 0.000031567 0.000022737 -0.000010865 4 1 0.000003319 -0.000044173 0.000048919 5 6 -0.000129865 -0.000227857 -0.000004495 6 6 0.000196381 0.000098393 -0.000166256 7 1 0.000237738 0.000085339 -0.000006181 8 1 -0.000093449 -0.000192724 -0.000043906 9 6 -0.000021907 0.000157772 0.000077380 10 1 -0.000123710 -0.000037745 -0.000136950 11 1 0.000149771 0.000163365 -0.000041799 12 6 -0.000137416 0.000331139 0.000075891 13 1 -0.000028311 0.000022999 0.000002476 14 1 0.000018609 0.000017661 -0.000002212 15 6 -0.000015352 -0.000159771 0.000125936 16 1 -0.000005196 0.000071125 0.000002762 17 1 0.000015489 0.000040014 0.000035045 18 1 0.000031748 -0.000013218 0.000003501 19 8 0.000456160 0.000190212 -0.000247052 20 1 -0.000128773 0.000367640 0.000270550 21 8 -0.000509244 0.000603014 0.000821065 22 8 0.000020547 -0.001412766 -0.000687742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412766 RMS 0.000272005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087902 RMS 0.000456518 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 --- -0.20928 -0.00034 0.00149 0.00275 0.00349 Eigenvalues --- 0.00431 0.01028 0.02270 0.02977 0.03832 Eigenvalues --- 0.03994 0.04311 0.04393 0.04452 0.04482 Eigenvalues --- 0.04579 0.04746 0.06442 0.07018 0.07458 Eigenvalues --- 0.07858 0.09188 0.09825 0.10324 0.11612 Eigenvalues --- 0.11967 0.12443 0.12623 0.13034 0.14225 Eigenvalues --- 0.14786 0.15538 0.17578 0.18284 0.19190 Eigenvalues --- 0.21192 0.22756 0.23196 0.25036 0.26496 Eigenvalues --- 0.27341 0.27946 0.29217 0.30850 0.31845 Eigenvalues --- 0.32778 0.32998 0.33067 0.33117 0.33167 Eigenvalues --- 0.33238 0.33430 0.33665 0.33779 0.33945 Eigenvalues --- 0.34644 0.47303 0.49765 0.68190 1.40883 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93983 0.14836 0.14056 0.11542 0.07343 D43 D29 A22 A16 A26 1 -0.06655 0.06459 -0.05746 -0.05674 -0.05237 RFO step: Lambda0=8.401094113D-06 Lambda=-6.23483696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15830370 RMS(Int)= 0.03141240 Iteration 2 RMS(Cart)= 0.07513900 RMS(Int)= 0.00184159 Iteration 3 RMS(Cart)= 0.00284905 RMS(Int)= 0.00005032 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00005026 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00002 0.00000 0.00020 0.00020 2.05960 R2 2.05916 0.00002 0.00000 -0.00005 -0.00005 2.05911 R3 2.05803 0.00003 0.00000 -0.00022 -0.00022 2.05780 R4 2.87333 0.00015 0.00000 -0.00051 -0.00051 2.87282 R5 2.87371 0.00028 0.00000 0.00874 0.00874 2.88245 R6 2.88268 0.00017 0.00000 0.00291 0.00291 2.88558 R7 2.70781 0.00064 0.00000 0.00373 0.00373 2.71154 R8 2.05814 0.00002 0.00000 -0.00216 -0.00216 2.05598 R9 2.84397 0.00023 0.00000 0.01073 0.01073 2.85470 R10 2.22812 -0.00016 0.00000 0.01240 0.01240 2.24052 R11 2.06545 0.00005 0.00000 -0.00458 -0.00458 2.06087 R12 2.06031 0.00004 0.00000 0.00148 0.00148 2.06179 R13 2.90654 0.00090 0.00000 0.01444 0.01444 2.92098 R14 2.05809 0.00003 0.00000 0.00020 0.00020 2.05829 R15 2.06465 -0.00001 0.00000 -0.00194 -0.00194 2.06271 R16 2.66307 0.00091 0.00000 -0.00229 -0.00229 2.66079 R17 2.06160 0.00006 0.00000 0.00089 0.00089 2.06249 R18 2.05940 -0.00004 0.00000 -0.00186 -0.00186 2.05754 R19 2.05837 0.00003 0.00000 0.00017 0.00017 2.05855 R20 1.81040 0.00047 0.00000 0.00293 0.00293 1.81333 R21 2.62362 0.00149 0.00000 0.01361 0.01361 2.63724 A1 1.89848 0.00000 0.00000 0.00095 0.00094 1.89942 A2 1.89967 0.00000 0.00000 -0.00128 -0.00128 1.89838 A3 1.92704 0.00000 0.00000 -0.00266 -0.00267 1.92437 A4 1.89186 0.00001 0.00000 0.00133 0.00133 1.89319 A5 1.92552 0.00000 0.00000 -0.00377 -0.00377 1.92175 A6 1.92062 0.00000 0.00000 0.00548 0.00549 1.92611 A7 1.91356 -0.00005 0.00000 -0.00197 -0.00200 1.91156 A8 1.92678 0.00002 0.00000 0.00325 0.00320 1.92999 A9 1.84068 0.00003 0.00000 0.00425 0.00424 1.84492 A10 1.96097 0.00001 0.00000 -0.01333 -0.01333 1.94764 A11 1.89421 0.00005 0.00000 0.00748 0.00748 1.90170 A12 1.92353 -0.00007 0.00000 0.00153 0.00154 1.92507 A13 1.96929 -0.00004 0.00000 0.00574 0.00580 1.97510 A14 2.10149 -0.00024 0.00000 -0.03356 -0.03355 2.06794 A15 1.98236 0.00017 0.00000 0.01992 0.01987 2.00224 A16 1.93571 -0.00052 0.00000 -0.00638 -0.00630 1.92941 A17 1.94317 -0.00058 0.00000 -0.01060 -0.01088 1.93230 A18 1.93332 0.00189 0.00000 0.02563 0.02560 1.95892 A19 1.88145 0.00024 0.00000 -0.00282 -0.00284 1.87861 A20 1.88920 -0.00067 0.00000 -0.01651 -0.01642 1.87278 A21 1.87872 -0.00040 0.00000 0.01018 0.01016 1.88888 A22 1.94421 -0.00089 0.00000 -0.00315 -0.00328 1.94093 A23 1.94157 -0.00005 0.00000 -0.01080 -0.01080 1.93077 A24 1.89706 0.00209 0.00000 0.01788 0.01787 1.91493 A25 1.91697 0.00020 0.00000 -0.00222 -0.00226 1.91471 A26 1.84644 -0.00062 0.00000 0.00724 0.00718 1.85362 A27 1.91501 -0.00074 0.00000 -0.00793 -0.00786 1.90714 A28 1.95277 -0.00006 0.00000 -0.00467 -0.00468 1.94809 A29 1.93248 0.00007 0.00000 0.00093 0.00092 1.93340 A30 1.91111 -0.00001 0.00000 0.00080 0.00079 1.91190 A31 1.87792 0.00000 0.00000 -0.00589 -0.00590 1.87202 A32 1.88477 0.00002 0.00000 0.00430 0.00430 1.88907 A33 1.90347 -0.00002 0.00000 0.00478 0.00477 1.90824 A34 1.89741 0.00009 0.00000 0.00182 0.00182 1.89923 A35 1.87542 0.00170 0.00000 -0.01034 -0.01034 1.86508 A36 1.76158 0.00033 0.00000 -0.02369 -0.02369 1.73788 D1 -1.08970 0.00005 0.00000 0.09601 0.09601 -0.99370 D2 1.07976 0.00005 0.00000 0.07996 0.07994 1.15970 D3 -3.12595 0.00000 0.00000 0.08594 0.08594 -3.04001 D4 1.00936 0.00005 0.00000 0.09303 0.09304 1.10241 D5 -3.10436 0.00004 0.00000 0.07699 0.07698 -3.02738 D6 -1.02688 -0.00001 0.00000 0.08296 0.08297 -0.94391 D7 3.09610 0.00006 0.00000 0.09578 0.09578 -3.09130 D8 -1.01763 0.00005 0.00000 0.07973 0.07972 -0.93791 D9 1.05985 0.00000 0.00000 0.08571 0.08572 1.14557 D10 -0.71652 -0.00002 0.00000 0.11691 0.11698 -0.59954 D11 -3.13591 0.00006 0.00000 0.11806 0.11803 -3.01788 D12 -2.86593 -0.00002 0.00000 0.12343 0.12345 -2.74249 D13 0.99786 0.00005 0.00000 0.12458 0.12450 1.12236 D14 1.28571 0.00002 0.00000 0.12500 0.12506 1.41077 D15 -1.13368 0.00010 0.00000 0.12615 0.12612 -1.00756 D16 3.07099 -0.00001 0.00000 0.03128 0.03127 3.10226 D17 -1.11743 0.00000 0.00000 0.02132 0.02132 -1.09612 D18 0.98201 0.00002 0.00000 0.02834 0.02834 1.01035 D19 -1.07021 -0.00004 0.00000 0.02168 0.02168 -1.04854 D20 1.02455 -0.00004 0.00000 0.01172 0.01172 1.03627 D21 3.12399 -0.00002 0.00000 0.01875 0.01875 -3.14045 D22 1.04460 -0.00001 0.00000 0.02326 0.02326 1.06786 D23 3.13936 -0.00001 0.00000 0.01330 0.01330 -3.13052 D24 -1.04439 0.00001 0.00000 0.02032 0.02033 -1.02406 D25 -2.97130 0.00000 0.00000 0.04714 0.04716 -2.92414 D26 1.26253 0.00002 0.00000 0.04358 0.04357 1.30610 D27 -0.89166 0.00001 0.00000 0.05424 0.05423 -0.83742 D28 1.79468 -0.00018 0.00000 0.31162 0.31160 2.10627 D29 -0.30033 0.00025 0.00000 0.32654 0.32642 0.02609 D30 -2.39029 -0.00011 0.00000 0.30362 0.30361 -2.08667 D31 -0.61975 -0.00003 0.00000 0.31836 0.31844 -0.30131 D32 -2.71476 0.00041 0.00000 0.33329 0.33327 -2.38149 D33 1.47847 0.00004 0.00000 0.31037 0.31046 1.78893 D34 2.95928 0.00014 0.00000 -0.14056 -0.14046 2.81882 D35 -1.17875 -0.00028 0.00000 -0.15344 -0.15330 -1.33205 D36 0.93160 0.00014 0.00000 -0.15834 -0.15825 0.77335 D37 -1.19816 0.00024 0.00000 -0.14323 -0.14326 -1.34141 D38 0.94700 -0.00018 0.00000 -0.15611 -0.15609 0.79090 D39 3.05735 0.00024 0.00000 -0.16101 -0.16105 2.89630 D40 0.83111 -0.00004 0.00000 -0.14974 -0.14985 0.68127 D41 2.97627 -0.00046 0.00000 -0.16262 -0.16268 2.81358 D42 -1.19657 -0.00004 0.00000 -0.16752 -0.16764 -1.36420 D43 -1.23024 -0.00109 0.00000 -0.03239 -0.03232 -1.26255 D44 2.96326 -0.00078 0.00000 -0.04195 -0.04202 2.92124 D45 0.89638 -0.00029 0.00000 -0.03930 -0.03929 0.85709 D46 0.89728 -0.00001 0.00000 0.04753 0.04753 0.94481 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.707829 0.001800 NO RMS Displacement 0.220900 0.001200 NO Predicted change in Energy=-5.915745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.243546 -1.062438 -0.708618 2 1 0 1.688960 -1.994130 -0.819279 3 1 0 2.535818 -0.707689 -1.696560 4 1 0 3.145940 -1.258265 -0.131440 5 6 0 1.385752 -0.018909 -0.011233 6 6 0 0.095220 0.188359 -0.797486 7 1 0 0.228972 0.091464 -1.872856 8 1 0 -0.712252 -0.896046 -0.468401 9 6 0 -0.835509 1.300440 -0.374322 10 1 0 -0.981517 2.008784 -1.190572 11 1 0 -0.419636 1.851090 0.470797 12 6 0 -2.230564 0.773009 0.031734 13 1 0 -2.771250 1.507156 0.627589 14 1 0 -2.815806 0.513513 -0.852355 15 6 0 1.104483 -0.432361 1.431552 16 1 0 0.522396 0.324355 1.960473 17 1 0 0.534177 -1.359306 1.463490 18 1 0 2.046278 -0.569922 1.961412 19 8 0 2.149978 1.195159 -0.041165 20 1 0 1.744084 1.831094 0.551811 21 8 0 -2.088918 -0.366741 0.846255 22 8 0 -1.665734 -1.406624 0.017303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089891 0.000000 3 H 1.089633 1.772491 0.000000 4 H 1.088943 1.771274 1.767762 0.000000 5 C 1.520233 2.155544 2.153462 2.156087 0.000000 6 C 2.487508 2.702543 2.750956 3.441399 1.525328 7 H 2.597200 2.755230 2.447706 3.655543 2.194530 8 H 2.970207 2.663592 3.477616 3.889780 2.319481 9 C 3.895577 4.174341 4.140862 4.738976 2.608930 10 H 4.479476 4.826243 4.472907 5.369475 3.332618 11 H 4.119734 4.571236 4.469844 4.769079 2.643611 12 C 4.892305 4.872776 5.281843 5.749738 3.702259 13 H 5.791066 5.852000 6.202595 6.575471 4.474107 14 H 5.301067 5.155800 5.553728 6.261096 4.317875 15 C 2.504953 2.801245 3.451030 2.700482 1.526985 16 H 3.465487 3.803061 4.300335 3.709956 2.179643 17 H 2.779951 2.635823 3.796985 3.061914 2.167176 18 H 2.722232 3.144565 3.693155 2.462337 2.152032 19 O 2.356055 3.315052 2.551478 2.649411 1.434887 20 H 3.195414 4.063898 3.482447 3.460661 1.966706 21 O 4.655305 4.437878 5.288700 5.399485 3.595776 22 O 3.990977 3.506994 4.591174 4.816258 3.352333 6 7 8 9 10 6 C 0.000000 7 H 1.087980 0.000000 8 H 1.391489 1.957951 0.000000 9 C 1.510645 2.200079 2.201953 0.000000 10 H 2.151238 2.367891 3.005341 1.090565 0.000000 11 H 2.153670 3.001614 2.917958 1.091051 1.760887 12 C 2.537458 3.184538 2.311093 1.545718 2.140395 13 H 3.462184 4.154244 3.349037 2.189441 2.600094 14 H 2.929642 3.238861 2.561096 2.183883 2.390574 15 C 2.524384 3.458327 2.669336 3.166599 4.145614 16 H 2.794157 3.851591 2.985493 2.871919 3.876614 17 H 2.774880 3.650903 2.345293 3.511103 4.548120 18 H 3.463111 4.294374 3.690507 4.154348 5.074669 19 O 2.409917 2.874630 3.570439 3.005862 3.433566 20 H 2.690341 3.346773 3.809425 2.791705 3.239810 21 O 2.789351 3.602240 1.975777 2.416679 3.319356 22 O 2.511734 3.067064 1.185633 2.858468 3.686750 11 12 13 14 15 11 H 0.000000 12 C 2.152788 0.000000 13 H 2.381798 1.089200 0.000000 14 H 3.046551 1.091539 1.783128 0.000000 15 C 2.908632 3.812473 4.407878 4.634606 0.000000 16 H 2.331841 3.391182 3.744823 4.369367 1.091422 17 H 3.493114 3.773657 4.454344 4.482518 1.088805 18 H 3.763505 4.880420 5.413124 5.721099 1.089336 19 O 2.700976 4.401440 4.976250 5.077566 2.431209 20 H 2.165329 4.145824 4.527573 4.949777 2.511227 21 O 2.801116 1.408027 2.006211 2.046580 3.247259 22 O 3.517260 2.251675 3.175646 2.401227 3.259355 16 17 18 19 20 16 H 0.000000 17 H 1.755518 0.000000 18 H 1.766904 1.776937 0.000000 19 O 2.722844 3.376402 2.671438 0.000000 20 H 2.397314 3.531811 2.800567 0.959575 0.000000 21 O 2.921996 2.871722 4.287739 4.603834 4.428215 22 O 3.400017 2.633117 4.273016 4.618696 4.732376 21 22 21 O 0.000000 22 O 1.395565 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 2.282127 -0.889964 -0.793023 2 1 0 1.759459 -1.790235 -1.115813 3 1 0 2.631931 -0.351637 -1.673444 4 1 0 3.147827 -1.181003 -0.200017 5 6 0 1.353531 -0.006846 0.024852 6 6 0 0.114610 0.330501 -0.798494 7 1 0 0.323371 0.440057 -1.860622 8 1 0 -0.686360 -0.805690 -0.737177 9 6 0 -0.869812 1.331910 -0.241592 10 1 0 -0.977510 2.180001 -0.918701 11 1 0 -0.525943 1.717680 0.719307 12 6 0 -2.275782 0.721378 -0.042231 13 1 0 -2.873583 1.323508 0.640726 14 1 0 -2.793110 0.626929 -0.998740 15 6 0 0.985285 -0.688623 1.340624 16 1 0 0.350176 -0.052159 1.959294 17 1 0 0.437144 -1.611354 1.157301 18 1 0 1.892058 -0.913061 1.901019 19 8 0 2.087872 1.199652 0.277848 20 1 0 1.627127 1.707427 0.949162 21 8 0 -2.161686 -0.550044 0.551913 22 8 0 -1.657728 -1.409683 -0.425148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6325569 1.0786476 0.9606253 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 511.9837619281 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 = 511.9682004919 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997751 -0.064470 0.016932 -0.007002 Ang= -7.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.000298918 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 0.000094977 0.000343096 0.000093750 2 1 0.000073346 -0.000127459 0.000153400 3 1 -0.000129785 -0.000144051 -0.000205416 4 1 0.000158468 0.000185816 -0.000100722 5 6 -0.000526316 -0.001192100 0.000968417 6 6 -0.002187267 0.000854848 0.002014636 7 1 -0.001255407 -0.000760780 0.000085065 8 1 -0.003429969 -0.001747974 0.001787829 9 6 -0.000792020 -0.002130327 -0.000408043 10 1 0.000846677 0.000803962 0.000147927 11 1 -0.001085351 -0.000335747 0.000294061 12 6 0.000641513 -0.000244245 -0.000273450 13 1 0.000133133 -0.000161530 0.000330280 14 1 -0.000332690 0.000060552 0.000070596 15 6 0.001391681 0.001447217 0.000475236 16 1 -0.000343492 -0.000021255 -0.000264740 17 1 0.000577334 0.000032748 0.000338313 18 1 0.000250351 0.000100644 -0.000061252 19 8 -0.000964768 -0.001110543 -0.000038452 20 1 0.001105454 -0.001240642 -0.000717663 21 8 -0.001274630 -0.001507305 -0.002067929 22 8 0.007048761 0.006895075 -0.002621847 ------------------------------------------------------------------- Cartesian Forces: Max 0.007048761 RMS 0.001577867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010533921 RMS 0.002484932 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.20929 0.00082 0.00152 0.00277 0.00349 Eigenvalues --- 0.00591 0.01220 0.02271 0.02977 0.03836 Eigenvalues --- 0.04006 0.04312 0.04394 0.04451 0.04482 Eigenvalues --- 0.04579 0.04746 0.06444 0.07018 0.07473 Eigenvalues --- 0.07859 0.09186 0.09825 0.10328 0.11610 Eigenvalues --- 0.11967 0.12443 0.12629 0.13036 0.14226 Eigenvalues --- 0.14786 0.15537 0.17577 0.18283 0.19191 Eigenvalues --- 0.21193 0.22760 0.23198 0.25038 0.26517 Eigenvalues --- 0.27348 0.27953 0.29217 0.30850 0.31846 Eigenvalues --- 0.32778 0.32998 0.33067 0.33117 0.33168 Eigenvalues --- 0.33238 0.33430 0.33665 0.33779 0.33945 Eigenvalues --- 0.34645 0.47315 0.49769 0.68231 1.41336 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93985 0.14826 0.14069 0.11523 0.07350 D43 D29 A22 A16 A26 1 -0.06598 0.06191 -0.05796 -0.05622 -0.05231 RFO step: Lambda0=1.160783698D-05 Lambda=-3.46689270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14223137 RMS(Int)= 0.00674521 Iteration 2 RMS(Cart)= 0.00928301 RMS(Int)= 0.00003715 Iteration 3 RMS(Cart)= 0.00005218 RMS(Int)= 0.00002810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00006 0.00000 0.00013 0.00013 2.05973 R2 2.05911 0.00010 0.00000 0.00010 0.00010 2.05921 R3 2.05780 0.00004 0.00000 0.00027 0.00027 2.05807 R4 2.87282 -0.00004 0.00000 0.00150 0.00150 2.87433 R5 2.88245 0.00199 0.00000 -0.00036 -0.00036 2.88210 R6 2.88558 -0.00031 0.00000 -0.00482 -0.00482 2.88077 R7 2.71154 -0.00190 0.00000 -0.00159 -0.00159 2.70995 R8 2.05598 -0.00017 0.00000 0.00094 0.00094 2.05693 R9 2.85470 -0.00065 0.00000 -0.00577 -0.00577 2.84894 R10 2.24052 -0.00424 0.00000 -0.01499 -0.01499 2.22553 R11 2.06087 0.00030 0.00000 0.00305 0.00305 2.06392 R12 2.06179 -0.00036 0.00000 -0.00196 -0.00196 2.05982 R13 2.92098 -0.00437 0.00000 -0.00495 -0.00495 2.91603 R14 2.05829 0.00001 0.00000 0.00001 0.00001 2.05830 R15 2.06271 0.00011 0.00000 0.00131 0.00131 2.06402 R16 2.66079 -0.00439 0.00000 -0.00032 -0.00032 2.66047 R17 2.06249 0.00004 0.00000 -0.00005 -0.00005 2.06244 R18 2.05754 -0.00032 0.00000 0.00051 0.00051 2.05805 R19 2.05855 0.00017 0.00000 0.00011 0.00011 2.05866 R20 1.81333 -0.00173 0.00000 -0.00320 -0.00320 1.81013 R21 2.63724 -0.00224 0.00000 -0.01296 -0.01296 2.62428 A1 1.89942 -0.00008 0.00000 -0.00085 -0.00085 1.89857 A2 1.89838 0.00000 0.00000 0.00086 0.00086 1.89925 A3 1.92437 0.00005 0.00000 0.00297 0.00297 1.92734 A4 1.89319 -0.00005 0.00000 -0.00091 -0.00091 1.89228 A5 1.92175 0.00012 0.00000 -0.00017 -0.00017 1.92158 A6 1.92611 -0.00004 0.00000 -0.00195 -0.00195 1.92416 A7 1.91156 -0.00091 0.00000 -0.00263 -0.00277 1.90879 A8 1.92999 0.00008 0.00000 0.00164 0.00156 1.93155 A9 1.84492 -0.00017 0.00000 -0.00696 -0.00700 1.83792 A10 1.94764 0.00209 0.00000 0.02173 0.02173 1.96938 A11 1.90170 -0.00038 0.00000 -0.00906 -0.00906 1.89264 A12 1.92507 -0.00085 0.00000 -0.00653 -0.00649 1.91858 A13 1.97510 -0.00255 0.00000 -0.02079 -0.02075 1.95435 A14 2.06794 0.00428 0.00000 0.03119 0.03124 2.09918 A15 2.00224 -0.00068 0.00000 -0.01037 -0.01028 1.99195 A16 1.92941 0.00366 0.00000 -0.00429 -0.00436 1.92505 A17 1.93230 0.00278 0.00000 0.01405 0.01408 1.94637 A18 1.95892 -0.01053 0.00000 -0.01057 -0.01060 1.94832 A19 1.87861 -0.00149 0.00000 -0.00187 -0.00186 1.87675 A20 1.87278 0.00224 0.00000 -0.00266 -0.00273 1.87005 A21 1.88888 0.00365 0.00000 0.00531 0.00534 1.89421 A22 1.94093 0.00483 0.00000 0.00108 0.00107 1.94200 A23 1.93077 -0.00002 0.00000 0.00235 0.00234 1.93311 A24 1.91493 -0.01014 0.00000 0.00026 0.00024 1.91517 A25 1.91471 -0.00100 0.00000 0.00029 0.00029 1.91500 A26 1.85362 0.00374 0.00000 -0.01000 -0.01001 1.84362 A27 1.90714 0.00268 0.00000 0.00569 0.00569 1.91283 A28 1.94809 -0.00030 0.00000 0.00134 0.00134 1.94943 A29 1.93340 0.00058 0.00000 0.00296 0.00296 1.93636 A30 1.91190 -0.00035 0.00000 -0.00378 -0.00378 1.90812 A31 1.87202 -0.00005 0.00000 0.00281 0.00280 1.87482 A32 1.88907 0.00031 0.00000 0.00065 0.00065 1.88972 A33 1.90824 -0.00019 0.00000 -0.00402 -0.00402 1.90422 A34 1.89923 0.00022 0.00000 0.00048 0.00048 1.89971 A35 1.86508 -0.01014 0.00000 0.00776 0.00776 1.87284 A36 1.73788 -0.00021 0.00000 0.01296 0.01296 1.75084 D1 -0.99370 -0.00117 0.00000 -0.02333 -0.02331 -1.01700 D2 1.15970 0.00090 0.00000 0.00340 0.00338 1.16308 D3 -3.04001 -0.00018 0.00000 -0.00762 -0.00762 -3.04763 D4 1.10241 -0.00117 0.00000 -0.02259 -0.02257 1.07984 D5 -3.02738 0.00090 0.00000 0.00414 0.00412 -3.02326 D6 -0.94391 -0.00018 0.00000 -0.00688 -0.00689 -0.95079 D7 -3.09130 -0.00118 0.00000 -0.02506 -0.02504 -3.11634 D8 -0.93791 0.00089 0.00000 0.00167 0.00165 -0.93626 D9 1.14557 -0.00018 0.00000 -0.00935 -0.00936 1.13621 D10 -0.59954 -0.00020 0.00000 -0.10678 -0.10680 -0.70635 D11 -3.01788 -0.00110 0.00000 -0.10138 -0.10134 -3.11922 D12 -2.74249 -0.00107 0.00000 -0.12173 -0.12179 -2.86428 D13 1.12236 -0.00198 0.00000 -0.11633 -0.11633 1.00603 D14 1.41077 -0.00111 0.00000 -0.12153 -0.12154 1.28924 D15 -1.00756 -0.00202 0.00000 -0.11613 -0.11607 -1.12364 D16 3.10226 -0.00019 0.00000 0.00961 0.00957 3.11184 D17 -1.09612 -0.00007 0.00000 0.01602 0.01599 -1.08013 D18 1.01035 -0.00016 0.00000 0.01045 0.01041 1.02076 D19 -1.04854 0.00014 0.00000 0.02246 0.02250 -1.02604 D20 1.03627 0.00027 0.00000 0.02887 0.02891 1.06518 D21 -3.14045 0.00018 0.00000 0.02329 0.02333 -3.11712 D22 1.06786 0.00049 0.00000 0.02111 0.02110 1.08896 D23 -3.13052 0.00061 0.00000 0.02752 0.02751 -3.10301 D24 -1.02406 0.00052 0.00000 0.02194 0.02194 -1.00212 D25 -2.92414 0.00000 0.00000 0.02218 0.02218 -2.90196 D26 1.30610 0.00134 0.00000 0.03348 0.03348 1.33958 D27 -0.83742 -0.00047 0.00000 0.01659 0.01659 -0.82084 D28 2.10627 -0.00046 0.00000 -0.13258 -0.13258 1.97369 D29 0.02609 -0.00273 0.00000 -0.13649 -0.13648 -0.11039 D30 -2.08667 -0.00212 0.00000 -0.14593 -0.14589 -2.23256 D31 -0.30131 -0.00069 0.00000 -0.12334 -0.12338 -0.42469 D32 -2.38149 -0.00295 0.00000 -0.12725 -0.12727 -2.50877 D33 1.78893 -0.00235 0.00000 -0.13669 -0.13668 1.65225 D34 2.81882 -0.00103 0.00000 0.01412 0.01410 2.83293 D35 -1.33205 0.00101 0.00000 0.01686 0.01684 -1.31520 D36 0.77335 -0.00225 0.00000 0.02562 0.02560 0.79895 D37 -1.34141 -0.00148 0.00000 0.00046 0.00047 -1.34094 D38 0.79090 0.00056 0.00000 0.00320 0.00322 0.79412 D39 2.89630 -0.00270 0.00000 0.01196 0.01198 2.90827 D40 0.68127 -0.00022 0.00000 -0.00041 -0.00042 0.68085 D41 2.81358 0.00182 0.00000 0.00233 0.00233 2.81591 D42 -1.36420 -0.00144 0.00000 0.01108 0.01109 -1.35312 D43 -1.26255 0.00627 0.00000 0.04457 0.04457 -1.21798 D44 2.92124 0.00385 0.00000 0.04899 0.04897 2.97021 D45 0.85709 0.00157 0.00000 0.05124 0.05125 0.90835 D46 0.94481 0.00000 0.00000 -0.00204 -0.00204 0.94277 Item Value Threshold Converged? Maximum Force 0.010534 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.409294 0.001800 NO RMS Displacement 0.142432 0.001200 NO Predicted change in Energy=-2.083944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177487 -1.120966 -0.695206 2 1 0 1.589905 -2.038631 -0.720736 3 1 0 2.412824 -0.826529 -1.717626 4 1 0 3.111231 -1.316188 -0.169738 5 6 0 1.402517 -0.013579 0.002391 6 6 0 0.083933 0.218430 -0.728059 7 1 0 0.203730 0.173686 -1.809000 8 1 0 -0.675732 -0.872372 -0.502685 9 6 0 -0.867676 1.288741 -0.257199 10 1 0 -0.938044 2.086520 -0.999797 11 1 0 -0.532583 1.738721 0.677337 12 6 0 -2.292161 0.732574 -0.050630 13 1 0 -2.890674 1.399345 0.568702 14 1 0 -2.789407 0.575598 -1.010356 15 6 0 1.211404 -0.338707 1.479440 16 1 0 0.682680 0.459632 2.003134 17 1 0 0.630759 -1.251460 1.605203 18 1 0 2.185773 -0.468431 1.949079 19 8 0 2.212070 1.161682 -0.138582 20 1 0 1.885322 1.835887 0.458260 21 8 0 -2.229575 -0.484955 0.653483 22 8 0 -1.669367 -1.427006 -0.199286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089961 0.000000 3 H 1.089687 1.772055 0.000000 4 H 1.089085 1.771992 1.767341 0.000000 5 C 1.521028 2.158439 2.154081 2.155486 0.000000 6 C 2.485564 2.713361 2.737684 3.439667 1.525140 7 H 2.610053 2.828452 2.426700 3.655197 2.180205 8 H 2.870492 2.557502 3.319240 3.827390 2.304723 9 C 3.907883 4.162447 4.167600 4.756575 2.630057 10 H 4.481883 4.846160 4.497715 5.353882 3.300458 11 H 4.172069 4.552795 4.581678 4.829843 2.696427 12 C 4.881479 4.816539 5.229393 5.779988 3.769642 13 H 5.799628 5.792919 6.189418 6.628897 4.555058 14 H 5.258106 5.108467 5.434095 6.253241 4.352587 15 C 2.504861 2.806025 3.450016 2.699000 1.524436 16 H 3.466090 3.805764 4.300193 3.711169 2.178318 17 H 2.775118 2.636207 3.794406 3.050795 2.167249 18 H 2.723621 3.154123 3.691139 2.462631 2.147084 19 O 2.349789 3.311796 2.546893 2.636153 1.434046 20 H 3.187291 4.060689 3.478677 3.439886 1.965055 21 O 4.652491 4.346356 5.224050 5.467436 3.719975 22 O 3.890743 3.356910 4.396613 4.781973 3.387465 6 7 8 9 10 6 C 0.000000 7 H 1.088478 0.000000 8 H 1.348233 1.890541 0.000000 9 C 1.507592 2.190740 2.183463 0.000000 10 H 2.146634 2.370104 3.011804 1.092179 0.000000 11 H 2.160212 3.028756 2.868928 1.090012 1.760154 12 C 2.523703 3.103819 2.322293 1.543098 2.137222 13 H 3.453178 4.090360 3.348811 2.187891 2.597145 14 H 2.909182 3.123817 2.611889 2.183774 2.389673 15 C 2.540600 3.477325 2.788351 3.160233 4.080254 16 H 2.806438 3.852729 3.146212 2.863587 3.780358 17 H 2.811354 3.724268 2.508748 3.488047 4.515449 18 H 3.472258 4.296971 3.789792 4.156785 4.998187 19 O 2.401286 2.792823 3.550964 3.084647 3.394147 20 H 2.696020 3.275840 3.849296 2.896593 3.187498 21 O 2.784911 3.524004 1.975158 2.414562 3.318715 22 O 2.461935 2.943108 1.177702 2.832198 3.677025 11 12 13 14 15 11 H 0.000000 12 C 2.153690 0.000000 13 H 2.384863 1.089208 0.000000 14 H 3.048674 1.092231 1.783883 0.000000 15 C 2.828527 3.970356 4.547231 4.800159 0.000000 16 H 2.206960 3.625207 3.963523 4.598908 1.091398 17 H 3.339982 3.901491 4.527868 4.677266 1.089075 18 H 3.725359 5.049073 5.582503 5.882232 1.089396 19 O 2.920927 4.525479 5.157008 5.110602 2.422910 20 H 2.429753 4.350590 4.797177 5.059472 2.495162 21 O 2.797335 1.407859 1.998705 2.050986 3.541742 22 O 3.476000 2.252500 3.173272 2.433669 3.507329 16 17 18 19 20 16 H 0.000000 17 H 1.757522 0.000000 18 H 1.767346 1.774670 0.000000 19 O 2.723757 3.371140 2.648827 0.000000 20 H 2.393129 3.524361 2.760922 0.957881 0.000000 21 O 3.345898 3.110436 4.601537 4.802811 4.728298 22 O 3.733923 2.928749 4.516241 4.665891 4.869769 21 22 21 O 0.000000 22 O 1.388708 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 2.177890 -1.070674 -0.722194 2 1 0 1.596171 -1.987720 -0.815159 3 1 0 2.437156 -0.717048 -1.719765 4 1 0 3.099229 -1.291987 -0.185295 5 6 0 1.379623 -0.008321 0.017875 6 6 0 0.078505 0.259940 -0.731244 7 1 0 0.225596 0.277842 -1.809589 8 1 0 -0.680577 -0.845063 -0.588082 9 6 0 -0.890457 1.297588 -0.224066 10 1 0 -0.946567 2.136414 -0.921258 11 1 0 -0.581361 1.694494 0.742915 12 6 0 -2.316601 0.724731 -0.085869 13 1 0 -2.934093 1.352406 0.555303 14 1 0 -2.788773 0.621136 -1.065303 15 6 0 1.153341 -0.418523 1.468543 16 1 0 0.607290 0.346277 2.023575 17 1 0 0.574738 -1.339328 1.527031 18 1 0 2.116331 -0.571076 1.954506 19 8 0 2.185999 1.176354 -0.034946 20 1 0 1.840706 1.813839 0.591090 21 8 0 -2.265007 -0.530969 0.548657 22 8 0 -1.678448 -1.420214 -0.342242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6547477 1.0401766 0.9313368 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 509.3999844616 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 = 509.3846640118 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998251 0.057273 -0.013627 0.005470 Ang= 6.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -462.001777085 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 -0.000292172 -0.000368225 0.000216304 2 1 0.000155750 -0.000078293 0.000218313 3 1 -0.000167846 -0.000067735 -0.000028344 4 1 0.000108210 0.000145965 -0.000134615 5 6 0.000006335 0.000620768 -0.000830858 6 6 0.002422225 0.000072086 0.000258296 7 1 -0.000676558 0.000207088 -0.000202247 8 1 0.000276595 0.000179398 -0.000053336 9 6 -0.000308192 0.000163667 -0.001350768 10 1 0.000642503 0.000527919 0.000669870 11 1 -0.000011749 -0.000900314 0.000724934 12 6 -0.000267207 0.000083747 -0.000022082 13 1 -0.000048617 0.000179917 -0.000255496 14 1 0.000076314 -0.000393201 0.000063812 15 6 -0.000880915 0.000177320 -0.000239587 16 1 0.000029212 0.000015203 0.000097403 17 1 -0.000255272 -0.000243044 -0.000207386 18 1 -0.000102710 -0.000015300 0.000087993 19 8 0.000231962 0.000066131 -0.000283139 20 1 -0.000323514 0.000318886 0.000157504 21 8 0.000056829 0.000333623 0.000794854 22 8 -0.000671183 -0.001025605 0.000318574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422225 RMS 0.000502199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078781 RMS 0.000580439 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20929 -0.00048 0.00152 0.00279 0.00348 Eigenvalues --- 0.00548 0.01462 0.02273 0.02983 0.03869 Eigenvalues --- 0.04060 0.04315 0.04403 0.04453 0.04482 Eigenvalues --- 0.04579 0.04749 0.06455 0.07020 0.07516 Eigenvalues --- 0.07878 0.09192 0.09827 0.10393 0.11611 Eigenvalues --- 0.11968 0.12443 0.12675 0.13045 0.14231 Eigenvalues --- 0.14787 0.15539 0.17585 0.18286 0.19218 Eigenvalues --- 0.21196 0.22761 0.23200 0.25042 0.26578 Eigenvalues --- 0.27367 0.27995 0.29217 0.30852 0.31847 Eigenvalues --- 0.32778 0.32998 0.33069 0.33117 0.33168 Eigenvalues --- 0.33238 0.33431 0.33666 0.33785 0.33949 Eigenvalues --- 0.34670 0.47314 0.49772 0.68246 1.41551 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93990 0.14812 0.14058 0.11491 0.07364 D43 D29 A22 A16 D33 1 -0.06591 0.06050 -0.05756 -0.05577 -0.05283 RFO step: Lambda0=2.019774303D-06 Lambda=-1.69143794D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11362479 RMS(Int)= 0.01532357 Iteration 2 RMS(Cart)= 0.01518923 RMS(Int)= 0.00033369 Iteration 3 RMS(Cart)= 0.00027546 RMS(Int)= 0.00019844 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 -0.00002 0.00000 -0.00082 -0.00082 2.05890 R2 2.05921 -0.00003 0.00000 0.00009 0.00009 2.05930 R3 2.05807 0.00000 0.00000 0.00009 0.00009 2.05816 R4 2.87433 0.00004 0.00000 -0.00135 -0.00135 2.87297 R5 2.88210 -0.00183 0.00000 -0.01903 -0.01903 2.86307 R6 2.88077 -0.00009 0.00000 0.00555 0.00555 2.88631 R7 2.70995 0.00028 0.00000 -0.00022 -0.00022 2.70973 R8 2.05693 0.00012 0.00000 0.00193 0.00193 2.05885 R9 2.84894 -0.00017 0.00000 -0.00359 -0.00359 2.84534 R10 2.22553 0.00033 0.00000 0.02301 0.02301 2.24854 R11 2.06392 -0.00011 0.00000 0.00046 0.00046 2.06438 R12 2.05982 0.00025 0.00000 0.00194 0.00194 2.06176 R13 2.91603 0.00088 0.00000 -0.01033 -0.01033 2.90570 R14 2.05830 -0.00001 0.00000 -0.00023 -0.00023 2.05807 R15 2.06402 -0.00003 0.00000 0.00006 0.00006 2.06408 R16 2.66047 0.00096 0.00000 0.00640 0.00640 2.66687 R17 2.06244 0.00004 0.00000 -0.00171 -0.00171 2.06074 R18 2.05805 0.00032 0.00000 0.00311 0.00311 2.06116 R19 2.05866 -0.00005 0.00000 -0.00032 -0.00032 2.05834 R20 1.81013 0.00043 0.00000 0.00329 0.00329 1.81343 R21 2.62428 0.00025 0.00000 0.00814 0.00814 2.63241 A1 1.89857 0.00001 0.00000 0.00048 0.00047 1.89904 A2 1.89925 -0.00004 0.00000 0.00022 0.00021 1.89946 A3 1.92734 0.00008 0.00000 -0.00081 -0.00082 1.92652 A4 1.89228 -0.00001 0.00000 -0.00088 -0.00087 1.89141 A5 1.92158 -0.00003 0.00000 0.00679 0.00679 1.92837 A6 1.92416 -0.00001 0.00000 -0.00580 -0.00580 1.91836 A7 1.90879 0.00072 0.00000 0.01184 0.01154 1.92033 A8 1.93155 0.00005 0.00000 -0.01066 -0.01073 1.92081 A9 1.83792 -0.00007 0.00000 0.00963 0.00959 1.84751 A10 1.96938 -0.00119 0.00000 -0.02698 -0.02695 1.94242 A11 1.89264 0.00001 0.00000 0.00387 0.00386 1.89650 A12 1.91858 0.00057 0.00000 0.01520 0.01527 1.93384 A13 1.95435 0.00136 0.00000 0.03671 0.03675 1.99110 A14 2.09918 -0.00175 0.00000 -0.01038 -0.01040 2.08877 A15 1.99195 0.00015 0.00000 -0.01329 -0.01337 1.97858 A16 1.92505 -0.00088 0.00000 0.02160 0.02142 1.94647 A17 1.94637 -0.00038 0.00000 -0.01427 -0.01542 1.93096 A18 1.94832 0.00187 0.00000 -0.01491 -0.01569 1.93263 A19 1.87675 0.00026 0.00000 0.00562 0.00625 1.88300 A20 1.87005 0.00034 0.00000 0.04270 0.04277 1.91282 A21 1.89421 -0.00124 0.00000 -0.03853 -0.03911 1.85510 A22 1.94200 -0.00070 0.00000 0.00085 0.00072 1.94272 A23 1.93311 0.00012 0.00000 0.01842 0.01838 1.95149 A24 1.91517 0.00138 0.00000 -0.03133 -0.03133 1.88384 A25 1.91500 0.00014 0.00000 0.00374 0.00363 1.91863 A26 1.84362 -0.00077 0.00000 0.00609 0.00598 1.84959 A27 1.91283 -0.00020 0.00000 0.00138 0.00151 1.91434 A28 1.94943 0.00014 0.00000 0.00913 0.00913 1.95856 A29 1.93636 -0.00042 0.00000 -0.01221 -0.01218 1.92418 A30 1.90812 0.00023 0.00000 0.00769 0.00769 1.91581 A31 1.87482 0.00009 0.00000 0.00466 0.00469 1.87951 A32 1.88972 -0.00013 0.00000 -0.00952 -0.00955 1.88016 A33 1.90422 0.00009 0.00000 0.00000 0.00002 1.90424 A34 1.89971 -0.00015 0.00000 -0.00536 -0.00536 1.89435 A35 1.87284 0.00208 0.00000 0.00148 0.00148 1.87432 A36 1.75084 -0.00008 0.00000 0.00977 0.00977 1.76061 D1 -1.01700 0.00027 0.00000 -0.11592 -0.11584 -1.13284 D2 1.16308 -0.00071 0.00000 -0.14930 -0.14932 1.01376 D3 -3.04763 -0.00005 0.00000 -0.13118 -0.13124 3.10431 D4 1.07984 0.00031 0.00000 -0.11148 -0.11139 0.96845 D5 -3.02326 -0.00067 0.00000 -0.14485 -0.14488 3.11505 D6 -0.95079 -0.00001 0.00000 -0.12674 -0.12679 -1.07758 D7 -3.11634 0.00027 0.00000 -0.11193 -0.11185 3.05499 D8 -0.93626 -0.00070 0.00000 -0.14530 -0.14534 -1.08159 D9 1.13621 -0.00004 0.00000 -0.12719 -0.12725 1.00896 D10 -0.70635 -0.00035 0.00000 -0.03378 -0.03377 -0.74012 D11 -3.11922 -0.00020 0.00000 -0.04674 -0.04685 3.11712 D12 -2.86428 -0.00011 0.00000 -0.00981 -0.00970 -2.87398 D13 1.00603 0.00003 0.00000 -0.02277 -0.02277 0.98326 D14 1.28924 -0.00006 0.00000 -0.01410 -0.01405 1.27519 D15 -1.12364 0.00009 0.00000 -0.02706 -0.02712 -1.15076 D16 3.11184 0.00008 0.00000 -0.06092 -0.06103 3.05081 D17 -1.08013 0.00000 0.00000 -0.05718 -0.05731 -1.13743 D18 1.02076 0.00000 0.00000 -0.05989 -0.06003 0.96074 D19 -1.02604 0.00020 0.00000 -0.07292 -0.07275 -1.09880 D20 1.06518 0.00012 0.00000 -0.06918 -0.06903 0.99614 D21 -3.11712 0.00011 0.00000 -0.07189 -0.07175 3.09431 D22 1.08896 -0.00020 0.00000 -0.07546 -0.07547 1.01349 D23 -3.10301 -0.00028 0.00000 -0.07172 -0.07175 3.10843 D24 -1.00212 -0.00028 0.00000 -0.07442 -0.07446 -1.07658 D25 -2.90196 0.00005 0.00000 -0.09747 -0.09757 -2.99953 D26 1.33958 -0.00075 0.00000 -0.11796 -0.11790 1.22168 D27 -0.82084 0.00036 0.00000 -0.09675 -0.09670 -0.91754 D28 1.97369 -0.00034 0.00000 -0.21927 -0.21938 1.75431 D29 -0.11039 0.00016 0.00000 -0.23136 -0.23125 -0.34164 D30 -2.23256 0.00070 0.00000 -0.16112 -0.16127 -2.39383 D31 -0.42469 -0.00063 0.00000 -0.25170 -0.25171 -0.67639 D32 -2.50877 -0.00013 0.00000 -0.26379 -0.26358 -2.77235 D33 1.65225 0.00041 0.00000 -0.19355 -0.19360 1.45865 D34 2.83293 0.00027 0.00000 0.18090 0.18114 3.01406 D35 -1.31520 0.00005 0.00000 0.19917 0.19948 -1.11572 D36 0.79895 0.00078 0.00000 0.19217 0.19233 0.99128 D37 -1.34094 0.00053 0.00000 0.22618 0.22638 -1.11456 D38 0.79412 0.00031 0.00000 0.24445 0.24473 1.03884 D39 2.90827 0.00104 0.00000 0.23744 0.23758 -3.13734 D40 0.68085 0.00038 0.00000 0.23556 0.23512 0.91598 D41 2.81591 0.00016 0.00000 0.25383 0.25347 3.06938 D42 -1.35312 0.00089 0.00000 0.24683 0.24632 -1.10680 D43 -1.21798 -0.00085 0.00000 -0.03654 -0.03659 -1.25457 D44 2.97021 -0.00031 0.00000 -0.02443 -0.02445 2.94576 D45 0.90835 0.00005 0.00000 -0.03290 -0.03284 0.87550 D46 0.94277 0.00003 0.00000 -0.07659 -0.07659 0.86617 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.459859 0.001800 NO RMS Displacement 0.121667 0.001200 NO Predicted change in Energy=-1.687891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177809 -1.123867 -0.705171 2 1 0 1.646194 -2.067753 -0.588858 3 1 0 2.288548 -0.911727 -1.768307 4 1 0 3.171129 -1.223888 -0.269832 5 6 0 1.420429 -0.001014 -0.014574 6 6 0 0.086381 0.221593 -0.697360 7 1 0 0.133942 0.194740 -1.785487 8 1 0 -0.683828 -0.874577 -0.427097 9 6 0 -0.857371 1.267865 -0.166555 10 1 0 -0.810589 2.186136 -0.756450 11 1 0 -0.610723 1.519887 0.865925 12 6 0 -2.301278 0.739556 -0.148418 13 1 0 -2.971859 1.437524 0.350852 14 1 0 -2.668043 0.526204 -1.154900 15 6 0 1.237997 -0.325923 1.466648 16 1 0 0.778601 0.496686 2.015690 17 1 0 0.598396 -1.201458 1.585055 18 1 0 2.206845 -0.528058 1.921500 19 8 0 2.223806 1.174756 -0.182810 20 1 0 1.846487 1.880445 0.346822 21 8 0 -2.322620 -0.440457 0.625361 22 8 0 -1.685831 -1.434677 -0.113906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089525 0.000000 3 H 1.089735 1.772037 0.000000 4 H 1.089132 1.771810 1.766867 0.000000 5 C 1.520312 2.156892 2.158381 2.150704 0.000000 6 C 2.486845 2.772345 2.698311 3.433346 1.515069 7 H 2.661428 2.972828 2.422167 3.678889 2.197613 8 H 2.885903 2.622754 3.261172 3.873944 2.315423 9 C 3.901641 4.191960 4.148859 4.737965 2.611804 10 H 4.459739 4.915226 4.497250 5.264897 3.211144 11 H 4.151348 4.481208 4.610607 4.808393 2.685888 12 C 4.883087 4.863899 5.139774 5.815247 3.797033 13 H 5.847648 5.873367 6.138542 6.723441 4.636283 14 H 5.138801 5.065734 5.197279 6.159716 4.277137 15 C 2.497350 2.725014 3.451341 2.749309 1.527372 16 H 3.462233 3.756692 4.310707 3.729367 2.186691 17 H 2.783110 2.564029 3.766376 3.171760 2.162317 18 H 2.693554 2.997813 3.710600 2.493183 2.155135 19 O 2.357677 3.318490 2.621336 2.580404 1.433929 20 H 3.200368 4.062497 3.530640 3.431009 1.962656 21 O 4.742491 4.458015 5.216762 5.621068 3.822700 22 O 3.920958 3.424727 4.336612 4.864032 3.422588 6 7 8 9 10 6 C 0.000000 7 H 1.089497 0.000000 8 H 1.366694 1.912436 0.000000 9 C 1.505691 2.180651 2.165192 0.000000 10 H 2.160434 2.432429 3.080991 1.092422 0.000000 11 H 2.148343 3.056227 2.722261 1.091038 1.765201 12 C 2.504104 2.984479 2.302007 1.537631 2.164359 13 H 3.453992 3.969188 3.344563 2.183473 2.541186 14 H 2.808733 2.891129 2.535546 2.192127 2.522751 15 C 2.511757 3.473674 2.753308 3.098077 3.930561 16 H 2.813447 3.867260 3.160106 2.834310 3.614488 17 H 2.738001 3.677722 2.408257 3.359308 4.352434 18 H 3.452068 4.308262 3.740585 4.120040 4.862425 19 O 2.396219 2.810077 3.565638 3.082626 3.249539 20 H 2.634403 3.212655 3.819894 2.819514 2.893218 21 O 2.826868 3.500051 1.995436 2.385886 3.330860 22 O 2.494871 2.959857 1.189878 2.827163 3.780105 11 12 13 14 15 11 H 0.000000 12 C 2.120326 0.000000 13 H 2.418066 1.089086 0.000000 14 H 3.050197 1.092265 1.786085 0.000000 15 C 2.680606 4.033628 4.698684 4.780773 0.000000 16 H 2.073432 3.772003 4.209847 4.683254 1.090494 17 H 3.063468 3.896226 4.608058 4.600195 1.090721 18 H 3.639644 5.120018 5.757553 5.860055 1.089227 19 O 3.041959 4.546094 5.229606 5.029490 2.438148 20 H 2.537194 4.330225 4.838662 4.946728 2.548005 21 O 2.613696 1.411248 2.005911 2.055014 3.660447 22 O 3.293231 2.259924 3.181101 2.427645 3.503749 16 17 18 19 20 16 H 0.000000 17 H 1.761140 0.000000 18 H 1.760356 1.775886 0.000000 19 O 2.716947 3.378416 2.707025 0.000000 20 H 2.416669 3.548110 2.900062 0.959624 0.000000 21 O 3.525453 3.167406 4.712080 4.892038 4.779709 22 O 3.786656 2.856317 4.485283 4.700973 4.866166 21 22 21 O 0.000000 22 O 1.393014 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 2.183542 -1.076717 -0.738320 2 1 0 1.651114 -2.026639 -0.703191 3 1 0 2.324182 -0.791146 -1.780526 4 1 0 3.164220 -1.206320 -0.282598 5 6 0 1.403950 -0.004914 0.006546 6 6 0 0.089477 0.264028 -0.697204 7 1 0 0.168264 0.312894 -1.782750 8 1 0 -0.685487 -0.848615 -0.526002 9 6 0 -0.871644 1.270459 -0.122359 10 1 0 -0.810215 2.227532 -0.645449 11 1 0 -0.655298 1.450214 0.931798 12 6 0 -2.314187 0.741534 -0.182492 13 1 0 -3.000497 1.402816 0.344568 14 1 0 -2.651439 0.598495 -1.211493 15 6 0 1.179942 -0.432075 1.455759 16 1 0 0.702998 0.350179 2.047181 17 1 0 0.539345 -1.314004 1.494618 18 1 0 2.135847 -0.664912 1.923141 19 8 0 2.208951 1.180057 -0.056437 20 1 0 1.814892 1.847061 0.509869 21 8 0 -2.354816 -0.489419 0.506512 22 8 0 -1.694686 -1.429569 -0.281418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6933792 1.0241133 0.9149298 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 508.6868198700 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 = 508.6715033790 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001420 0.000537 0.002970 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 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) = -462.001433297 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 0.000710302 0.000848062 -0.000623188 2 1 -0.000220895 0.000041526 -0.000222144 3 1 0.000142750 0.000033899 -0.000040355 4 1 -0.000084134 -0.000153908 0.000166357 5 6 0.000276645 -0.001405450 0.001727788 6 6 -0.005747077 -0.000188187 -0.000490178 7 1 0.001124035 -0.000786791 0.000349217 8 1 -0.001167538 -0.000391992 0.000296164 9 6 0.000215648 -0.001153504 0.002430241 10 1 -0.001088358 -0.000429594 -0.001257322 11 1 0.000269156 0.001663442 -0.001102719 12 6 0.000314533 0.000271301 0.000314136 13 1 -0.000132744 -0.000232758 0.000218052 14 1 0.000010925 0.000402963 -0.000130360 15 6 0.001857485 -0.000500186 0.000640311 16 1 0.000065957 0.000083950 -0.000208799 17 1 0.000568896 0.000631179 0.000524747 18 1 0.000241705 -0.000140066 -0.000224450 19 8 -0.000636680 -0.000139953 0.001002909 20 1 0.000672933 -0.000751682 -0.000533679 21 8 0.000098313 -0.000888796 -0.001784721 22 8 0.002508143 0.003186544 -0.001052008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005747077 RMS 0.001155775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007144688 RMS 0.001619930 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20983 0.00070 0.00202 0.00277 0.00347 Eigenvalues --- 0.00542 0.01155 0.02280 0.02986 0.03866 Eigenvalues --- 0.04055 0.04312 0.04405 0.04454 0.04482 Eigenvalues --- 0.04579 0.04755 0.06457 0.07018 0.07562 Eigenvalues --- 0.07878 0.09197 0.09827 0.10434 0.11613 Eigenvalues --- 0.11969 0.12443 0.12704 0.13047 0.14235 Eigenvalues --- 0.14787 0.15540 0.17581 0.18284 0.19237 Eigenvalues --- 0.21198 0.22759 0.23211 0.25041 0.26608 Eigenvalues --- 0.27380 0.28019 0.29223 0.30846 0.31848 Eigenvalues --- 0.32778 0.32999 0.33070 0.33117 0.33169 Eigenvalues --- 0.33238 0.33432 0.33666 0.33785 0.33948 Eigenvalues --- 0.34711 0.47318 0.49774 0.68243 1.41617 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93975 0.14854 0.14096 0.11603 0.07432 D43 D29 A16 A22 A26 1 -0.06445 0.05934 -0.05924 -0.05752 -0.05335 RFO step: Lambda0=1.867591644D-05 Lambda=-1.34945825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03954596 RMS(Int)= 0.00104199 Iteration 2 RMS(Cart)= 0.00159259 RMS(Int)= 0.00005739 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00005738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05890 0.00005 0.00000 0.00053 0.00053 2.05943 R2 2.05930 0.00006 0.00000 -0.00012 -0.00012 2.05918 R3 2.05816 0.00000 0.00000 -0.00011 -0.00011 2.05805 R4 2.87297 0.00003 0.00000 0.00081 0.00081 2.87378 R5 2.86307 0.00437 0.00000 0.01319 0.01319 2.87626 R6 2.88631 0.00037 0.00000 -0.00250 -0.00250 2.88381 R7 2.70973 -0.00077 0.00000 -0.00036 -0.00036 2.70938 R8 2.05885 -0.00028 0.00000 -0.00096 -0.00096 2.05789 R9 2.84534 0.00032 0.00000 0.00026 0.00026 2.84561 R10 2.24854 -0.00125 0.00000 -0.01620 -0.01620 2.23235 R11 2.06438 0.00027 0.00000 0.00063 0.00063 2.06501 R12 2.06176 -0.00060 0.00000 -0.00118 -0.00118 2.06058 R13 2.90570 -0.00237 0.00000 0.00320 0.00320 2.90890 R14 2.05807 0.00003 0.00000 -0.00004 -0.00004 2.05803 R15 2.06408 0.00004 0.00000 0.00031 0.00031 2.06439 R16 2.66687 -0.00301 0.00000 -0.00370 -0.00370 2.66317 R17 2.06074 -0.00007 0.00000 0.00120 0.00120 2.06194 R18 2.06116 -0.00078 0.00000 -0.00215 -0.00215 2.05901 R19 2.05834 0.00015 0.00000 0.00009 0.00009 2.05843 R20 1.81343 -0.00111 0.00000 -0.00232 -0.00232 1.81111 R21 2.63241 -0.00098 0.00000 -0.00521 -0.00521 2.62720 A1 1.89904 -0.00004 0.00000 -0.00062 -0.00062 1.89842 A2 1.89946 0.00005 0.00000 -0.00011 -0.00011 1.89935 A3 1.92652 -0.00012 0.00000 0.00015 0.00015 1.92667 A4 1.89141 0.00001 0.00000 0.00071 0.00071 1.89212 A5 1.92837 0.00008 0.00000 -0.00131 -0.00131 1.92707 A6 1.91836 0.00002 0.00000 0.00118 0.00118 1.91954 A7 1.92033 -0.00159 0.00000 -0.00657 -0.00671 1.91362 A8 1.92081 -0.00019 0.00000 0.00645 0.00639 1.92720 A9 1.84751 0.00027 0.00000 -0.00675 -0.00677 1.84074 A10 1.94242 0.00289 0.00000 0.01919 0.01919 1.96162 A11 1.89650 -0.00021 0.00000 -0.00217 -0.00217 1.89433 A12 1.93384 -0.00134 0.00000 -0.01169 -0.01167 1.92218 A13 1.99110 -0.00308 0.00000 -0.02385 -0.02384 1.96726 A14 2.08877 0.00408 0.00000 0.00973 0.00973 2.09851 A15 1.97858 -0.00044 0.00000 0.00722 0.00721 1.98579 A16 1.94647 0.00277 0.00000 -0.00716 -0.00731 1.93916 A17 1.93096 0.00084 0.00000 0.00749 0.00724 1.93820 A18 1.93263 -0.00561 0.00000 0.00320 0.00298 1.93562 A19 1.88300 -0.00086 0.00000 -0.00265 -0.00244 1.88056 A20 1.91282 -0.00014 0.00000 -0.02425 -0.02426 1.88856 A21 1.85510 0.00312 0.00000 0.02440 0.02432 1.87942 A22 1.94272 0.00243 0.00000 0.00337 0.00330 1.94603 A23 1.95149 -0.00026 0.00000 -0.01282 -0.01281 1.93868 A24 1.88384 -0.00490 0.00000 0.01490 0.01489 1.89873 A25 1.91863 -0.00052 0.00000 -0.00168 -0.00169 1.91693 A26 1.84959 0.00256 0.00000 0.00101 0.00093 1.85053 A27 1.91434 0.00076 0.00000 -0.00381 -0.00376 1.91059 A28 1.95856 -0.00039 0.00000 -0.00817 -0.00817 1.95039 A29 1.92418 0.00104 0.00000 0.01001 0.01002 1.93420 A30 1.91581 -0.00054 0.00000 -0.00455 -0.00456 1.91125 A31 1.87951 -0.00020 0.00000 -0.00120 -0.00118 1.87833 A32 1.88016 0.00032 0.00000 0.00408 0.00404 1.88421 A33 1.90424 -0.00024 0.00000 -0.00009 -0.00009 1.90415 A34 1.89435 0.00034 0.00000 0.00331 0.00331 1.89767 A35 1.87432 -0.00714 0.00000 -0.00232 -0.00232 1.87200 A36 1.76061 -0.00040 0.00000 -0.00258 -0.00258 1.75803 D1 -1.13284 -0.00094 0.00000 0.01792 0.01796 -1.11488 D2 1.01376 0.00150 0.00000 0.04198 0.04197 1.05573 D3 3.10431 -0.00004 0.00000 0.02757 0.02754 3.13186 D4 0.96845 -0.00102 0.00000 0.01640 0.01643 0.98488 D5 3.11505 0.00142 0.00000 0.04046 0.04045 -3.12769 D6 -1.07758 -0.00012 0.00000 0.02604 0.02602 -1.05157 D7 3.05499 -0.00094 0.00000 0.01720 0.01724 3.07223 D8 -1.08159 0.00150 0.00000 0.04127 0.04125 -1.04034 D9 1.00896 -0.00005 0.00000 0.02685 0.02682 1.03579 D10 -0.74012 0.00082 0.00000 0.02237 0.02236 -0.71776 D11 3.11712 0.00039 0.00000 0.02961 0.02958 -3.13648 D12 -2.87398 0.00021 0.00000 0.00574 0.00577 -2.86821 D13 0.98326 -0.00023 0.00000 0.01297 0.01299 0.99625 D14 1.27519 0.00016 0.00000 0.00946 0.00946 1.28465 D15 -1.15076 -0.00027 0.00000 0.01670 0.01668 -1.13408 D16 3.05081 -0.00030 0.00000 -0.00815 -0.00819 3.04262 D17 -1.13743 -0.00010 0.00000 -0.00822 -0.00828 -1.14572 D18 0.96074 -0.00009 0.00000 -0.00492 -0.00499 0.95575 D19 -1.09880 -0.00049 0.00000 0.00097 0.00105 -1.09774 D20 0.99614 -0.00029 0.00000 0.00089 0.00096 0.99711 D21 3.09431 -0.00028 0.00000 0.00420 0.00426 3.09857 D22 1.01349 0.00029 0.00000 0.00322 0.00322 1.01671 D23 3.10843 0.00049 0.00000 0.00315 0.00313 3.11156 D24 -1.07658 0.00050 0.00000 0.00645 0.00642 -1.07016 D25 -2.99953 -0.00024 0.00000 0.00988 0.00983 -2.98970 D26 1.22168 0.00158 0.00000 0.02226 0.02229 1.24397 D27 -0.91754 -0.00103 0.00000 0.00729 0.00731 -0.91023 D28 1.75431 0.00051 0.00000 0.07158 0.07156 1.82587 D29 -0.34164 -0.00080 0.00000 0.07463 0.07464 -0.26700 D30 -2.39383 -0.00169 0.00000 0.03777 0.03775 -2.35608 D31 -0.67639 0.00110 0.00000 0.09061 0.09061 -0.58579 D32 -2.77235 -0.00021 0.00000 0.09366 0.09369 -2.67866 D33 1.45865 -0.00110 0.00000 0.05680 0.05680 1.51545 D34 3.01406 -0.00078 0.00000 -0.06633 -0.06629 2.94777 D35 -1.11572 0.00014 0.00000 -0.07541 -0.07537 -1.19109 D36 0.99128 -0.00230 0.00000 -0.07821 -0.07822 0.91306 D37 -1.11456 -0.00117 0.00000 -0.08993 -0.08982 -1.20438 D38 1.03884 -0.00024 0.00000 -0.09901 -0.09890 0.93995 D39 -3.13734 -0.00269 0.00000 -0.10181 -0.10175 3.04410 D40 0.91598 -0.00056 0.00000 -0.09200 -0.09210 0.82388 D41 3.06938 0.00036 0.00000 -0.10108 -0.10117 2.96821 D42 -1.10680 -0.00208 0.00000 -0.10388 -0.10403 -1.21083 D43 -1.25457 0.00291 0.00000 0.01980 0.01982 -1.23475 D44 2.94576 0.00121 0.00000 0.00772 0.00770 2.95346 D45 0.87550 -0.00002 0.00000 0.01112 0.01113 0.88663 D46 0.86617 -0.00032 0.00000 0.03820 0.03820 0.90437 Item Value Threshold Converged? Maximum Force 0.007145 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.163494 0.001800 NO RMS Displacement 0.039518 0.001200 NO Predicted change in Energy=-7.483660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173918 -1.123049 -0.702678 2 1 0 1.632700 -2.065157 -0.617903 3 1 0 2.302390 -0.886234 -1.758516 4 1 0 3.159331 -1.242310 -0.254546 5 6 0 1.413880 -0.010118 0.001863 6 6 0 0.078443 0.216462 -0.692332 7 1 0 0.156584 0.176330 -1.777770 8 1 0 -0.682457 -0.870958 -0.450336 9 6 0 -0.866982 1.275613 -0.190441 10 1 0 -0.858188 2.152110 -0.842967 11 1 0 -0.590358 1.604504 0.811711 12 6 0 -2.308272 0.739000 -0.125238 13 1 0 -2.964176 1.421242 0.413646 14 1 0 -2.705256 0.556585 -1.126502 15 6 0 1.251027 -0.332403 1.484573 16 1 0 0.796557 0.495660 2.030771 17 1 0 0.616179 -1.206986 1.623367 18 1 0 2.228443 -0.528156 1.923734 19 8 0 2.218123 1.165420 -0.162198 20 1 0 1.852290 1.866571 0.379170 21 8 0 -2.311781 -0.464576 0.607898 22 8 0 -1.687976 -1.427557 -0.177178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089803 0.000000 3 H 1.089670 1.771818 0.000000 4 H 1.089075 1.771922 1.767219 0.000000 5 C 1.520740 2.157586 2.157768 2.151893 0.000000 6 C 2.487048 2.761709 2.701597 3.436793 1.522050 7 H 2.629419 2.923777 2.394555 3.653661 2.186927 8 H 2.878560 2.610391 3.258969 3.864657 2.310879 9 C 3.906794 4.194267 4.144558 4.749236 2.625342 10 H 4.465424 4.903113 4.478730 5.292333 3.248271 11 H 4.168230 4.522410 4.601938 4.827155 2.698116 12 C 4.887810 4.861818 5.154337 5.816958 3.798914 13 H 5.841199 5.860916 6.146499 6.711060 4.624471 14 H 5.177560 5.094120 5.249541 6.195943 4.308322 15 C 2.502182 2.751094 3.453943 2.737534 1.526047 16 H 3.462526 3.777882 4.305330 3.718322 2.180222 17 H 2.800729 2.606351 3.792535 3.161555 2.167509 18 H 2.693494 3.029389 3.700358 2.474161 2.150689 19 O 2.351842 3.314666 2.600888 2.586806 1.433741 20 H 3.195570 4.062125 3.514290 3.431486 1.963804 21 O 4.719395 4.429829 5.202719 5.593009 3.801889 22 O 3.909361 3.409936 4.326278 4.851463 3.415070 6 7 8 9 10 6 C 0.000000 7 H 1.088988 0.000000 8 H 1.349078 1.887560 0.000000 9 C 1.505830 2.185344 2.170106 0.000000 10 H 2.155621 2.409840 3.053519 1.092755 0.000000 11 H 2.153161 3.050085 2.780136 1.090412 1.763396 12 C 2.508197 3.020427 2.311045 1.539325 2.148198 13 H 3.454303 4.011391 3.347669 2.187316 2.558990 14 H 2.837810 2.959539 2.566475 2.184597 2.457183 15 C 2.532809 3.478434 2.787880 3.142825 4.004877 16 H 2.830005 3.875116 3.195469 2.882616 3.706802 17 H 2.770888 3.700341 2.469739 3.413643 4.420417 18 H 3.467096 4.300004 3.771878 4.159925 4.936168 19 O 2.399957 2.799699 3.555731 3.087202 3.301620 20 H 2.649059 3.222535 3.821923 2.840446 2.986946 21 O 2.804921 3.492134 1.984868 2.398551 3.326407 22 O 2.467472 2.921772 1.181307 2.825126 3.734413 11 12 13 14 15 11 H 0.000000 12 C 2.139672 0.000000 13 H 2.413929 1.089063 0.000000 14 H 3.054112 1.092429 1.785141 0.000000 15 C 2.755912 4.050680 4.689359 4.822882 0.000000 16 H 2.153875 3.787816 4.197012 4.715377 1.091130 17 H 3.165279 3.923887 4.603254 4.658743 1.089583 18 H 3.705466 5.136706 5.748375 5.901016 1.089277 19 O 3.004806 4.546587 5.220466 5.053734 2.427057 20 H 2.494454 4.340060 4.837133 4.975374 2.533560 21 O 2.699246 1.409289 2.004909 2.050789 3.671461 22 O 3.372842 2.254204 3.177013 2.423405 3.549439 16 17 18 19 20 16 H 0.000000 17 H 1.759977 0.000000 18 H 1.763506 1.774944 0.000000 19 O 2.697878 3.373837 2.686898 0.000000 20 H 2.392020 3.538750 2.874350 0.958398 0.000000 21 O 3.550829 3.186738 4.727483 4.875445 4.777662 22 O 3.840144 2.932531 4.534434 4.688429 4.867678 21 22 21 O 0.000000 22 O 1.390255 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 2.175899 -1.081789 -0.733876 2 1 0 1.637396 -2.028840 -0.705954 3 1 0 2.322468 -0.792289 -1.774110 4 1 0 3.153533 -1.219742 -0.274217 5 6 0 1.398292 -0.007961 0.011020 6 6 0 0.074688 0.248190 -0.695447 7 1 0 0.172695 0.262385 -1.779922 8 1 0 -0.685671 -0.852584 -0.521774 9 6 0 -0.884358 1.277738 -0.158989 10 1 0 -0.867592 2.185639 -0.766895 11 1 0 -0.627425 1.557331 0.863171 12 6 0 -2.324211 0.733495 -0.146982 13 1 0 -2.992794 1.385777 0.413004 14 1 0 -2.702146 0.599729 -1.163188 15 6 0 1.209976 -0.404184 1.472651 16 1 0 0.742015 0.394080 2.050881 17 1 0 0.576581 -1.286810 1.556152 18 1 0 2.180115 -0.618115 1.919404 19 8 0 2.200182 1.177097 -0.079654 20 1 0 1.821491 1.849158 0.489075 21 8 0 -2.335713 -0.505071 0.525268 22 8 0 -1.693516 -1.425607 -0.295101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6808161 1.0230664 0.9161706 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 508.4627656253 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 = 508.4475167462 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006081 -0.002949 -0.001529 Ang= 0.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -462.002106055 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0059 = 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 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 -0.000053921 -0.000000065 0.000074606 2 1 -0.000098468 0.000027712 -0.000106667 3 1 0.000112830 0.000069007 0.000024752 4 1 -0.000043297 -0.000067699 0.000081784 5 6 -0.000167111 0.000186688 -0.000095129 6 6 0.000427064 0.000023810 -0.000132979 7 1 0.000047642 0.000163671 -0.000028774 8 1 0.000415550 -0.000034281 -0.000074478 9 6 0.000049310 -0.000094889 0.000813172 10 1 -0.000009758 -0.000199755 -0.000265934 11 1 -0.000160106 0.000245765 0.000036485 12 6 0.000141654 -0.000013414 -0.000631090 13 1 0.000110588 -0.000091672 0.000252763 14 1 -0.000138610 0.000309869 -0.000035710 15 6 0.000001567 0.000197123 -0.000094674 16 1 -0.000068524 -0.000063053 0.000013999 17 1 0.000026919 -0.000111992 -0.000031717 18 1 -0.000007520 0.000095693 0.000024767 19 8 0.000112681 -0.000072390 -0.000291613 20 1 0.000018905 0.000019448 0.000112366 21 8 0.000105768 -0.000138159 -0.000073917 22 8 -0.000823162 -0.000451416 0.000427987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823162 RMS 0.000224656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992236 RMS 0.000345476 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20896 0.00133 0.00167 0.00276 0.00349 Eigenvalues --- 0.00549 0.01178 0.02279 0.02985 0.03840 Eigenvalues --- 0.04025 0.04310 0.04399 0.04452 0.04482 Eigenvalues --- 0.04579 0.04755 0.06451 0.07017 0.07560 Eigenvalues --- 0.07857 0.09198 0.09826 0.10395 0.11615 Eigenvalues --- 0.11969 0.12443 0.12693 0.13044 0.14231 Eigenvalues --- 0.14788 0.15538 0.17582 0.18281 0.19221 Eigenvalues --- 0.21204 0.22774 0.23232 0.25029 0.26625 Eigenvalues --- 0.27377 0.28027 0.29225 0.30844 0.31844 Eigenvalues --- 0.32778 0.32996 0.33069 0.33117 0.33169 Eigenvalues --- 0.33238 0.33436 0.33666 0.33797 0.33986 Eigenvalues --- 0.34617 0.47340 0.49804 0.68267 1.41815 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.94053 0.14699 0.14091 0.11450 0.07357 D43 D29 A22 A16 A26 1 -0.06456 0.06330 -0.05738 -0.05695 -0.05240 RFO step: Lambda0=9.167349441D-07 Lambda=-9.10470691D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02292579 RMS(Int)= 0.00037901 Iteration 2 RMS(Cart)= 0.00040188 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 0.00002 0.00000 -0.00001 -0.00001 2.05942 R2 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R3 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05804 R4 2.87378 -0.00010 0.00000 -0.00017 -0.00017 2.87361 R5 2.87626 -0.00032 0.00000 -0.00137 -0.00137 2.87489 R6 2.88381 -0.00010 0.00000 -0.00098 -0.00098 2.88283 R7 2.70938 0.00005 0.00000 -0.00018 -0.00018 2.70920 R8 2.05789 0.00003 0.00000 -0.00002 -0.00002 2.05786 R9 2.84561 0.00001 0.00000 0.00099 0.00099 2.84660 R10 2.23235 0.00035 0.00000 0.00247 0.00247 2.23482 R11 2.06501 0.00000 0.00000 -0.00018 -0.00018 2.06483 R12 2.06058 0.00007 0.00000 -0.00028 -0.00028 2.06030 R13 2.90890 0.00032 0.00000 0.00042 0.00042 2.90932 R14 2.05803 0.00000 0.00000 0.00015 0.00015 2.05818 R15 2.06439 0.00003 0.00000 -0.00013 -0.00013 2.06426 R16 2.66317 0.00068 0.00000 0.00012 0.00012 2.66329 R17 2.06194 -0.00001 0.00000 -0.00018 -0.00018 2.06175 R18 2.05901 0.00007 0.00000 0.00021 0.00021 2.05922 R19 2.05843 -0.00001 0.00000 -0.00002 -0.00002 2.05842 R20 1.81111 0.00007 0.00000 0.00016 0.00016 1.81127 R21 2.62720 -0.00005 0.00000 -0.00045 -0.00045 2.62675 A1 1.89842 0.00002 0.00000 0.00016 0.00016 1.89858 A2 1.89935 0.00003 0.00000 0.00029 0.00029 1.89964 A3 1.92667 -0.00004 0.00000 -0.00009 -0.00010 1.92658 A4 1.89212 0.00000 0.00000 -0.00001 -0.00001 1.89211 A5 1.92707 0.00000 0.00000 -0.00245 -0.00245 1.92461 A6 1.91954 -0.00001 0.00000 0.00213 0.00213 1.92167 A7 1.91362 0.00005 0.00000 -0.00114 -0.00114 1.91248 A8 1.92720 0.00005 0.00000 -0.00003 -0.00004 1.92717 A9 1.84074 -0.00010 0.00000 0.00047 0.00047 1.84121 A10 1.96162 -0.00016 0.00000 -0.00185 -0.00185 1.95976 A11 1.89433 0.00009 0.00000 0.00091 0.00091 1.89524 A12 1.92218 0.00007 0.00000 0.00180 0.00180 1.92398 A13 1.96726 0.00007 0.00000 -0.00045 -0.00045 1.96681 A14 2.09851 -0.00021 0.00000 -0.00112 -0.00112 2.09739 A15 1.98579 0.00006 0.00000 -0.00088 -0.00089 1.98490 A16 1.93916 -0.00056 0.00000 -0.00625 -0.00625 1.93291 A17 1.93820 -0.00006 0.00000 0.00500 0.00499 1.94319 A18 1.93562 0.00118 0.00000 0.00308 0.00307 1.93868 A19 1.88056 0.00019 0.00000 0.00026 0.00027 1.88083 A20 1.88856 -0.00041 0.00000 -0.00375 -0.00375 1.88480 A21 1.87942 -0.00037 0.00000 0.00161 0.00159 1.88101 A22 1.94603 -0.00068 0.00000 -0.00324 -0.00324 1.94278 A23 1.93868 -0.00004 0.00000 0.00155 0.00154 1.94021 A24 1.89873 0.00151 0.00000 0.00253 0.00253 1.90125 A25 1.91693 0.00015 0.00000 -0.00043 -0.00043 1.91650 A26 1.85053 -0.00069 0.00000 -0.00446 -0.00446 1.84607 A27 1.91059 -0.00026 0.00000 0.00397 0.00396 1.91455 A28 1.95039 0.00007 0.00000 0.00198 0.00198 1.95236 A29 1.93420 -0.00007 0.00000 -0.00181 -0.00181 1.93240 A30 1.91125 0.00001 0.00000 0.00001 0.00001 1.91126 A31 1.87833 0.00000 0.00000 -0.00100 -0.00100 1.87733 A32 1.88421 -0.00003 0.00000 0.00097 0.00096 1.88517 A33 1.90415 0.00002 0.00000 -0.00013 -0.00013 1.90402 A34 1.89767 -0.00002 0.00000 0.00007 0.00007 1.89774 A35 1.87200 0.00199 0.00000 0.00262 0.00262 1.87462 A36 1.75803 0.00042 0.00000 -0.00099 -0.00099 1.75704 D1 -1.11488 0.00016 0.00000 0.04558 0.04558 -1.06930 D2 1.05573 0.00003 0.00000 0.04242 0.04242 1.09815 D3 3.13186 0.00008 0.00000 0.04482 0.04482 -3.10651 D4 0.98488 0.00016 0.00000 0.04413 0.04413 1.02901 D5 -3.12769 0.00002 0.00000 0.04097 0.04097 -3.08672 D6 -1.05157 0.00007 0.00000 0.04336 0.04337 -1.00820 D7 3.07223 0.00015 0.00000 0.04392 0.04392 3.11615 D8 -1.04034 0.00002 0.00000 0.04076 0.04076 -0.99958 D9 1.03579 0.00007 0.00000 0.04316 0.04316 1.07894 D10 -0.71776 -0.00009 0.00000 -0.00589 -0.00589 -0.72365 D11 -3.13648 -0.00001 0.00000 -0.00230 -0.00230 -3.13878 D12 -2.86821 -0.00008 0.00000 -0.00373 -0.00373 -2.87194 D13 0.99625 -0.00001 0.00000 -0.00014 -0.00014 0.99611 D14 1.28465 -0.00012 0.00000 -0.00544 -0.00544 1.27921 D15 -1.13408 -0.00005 0.00000 -0.00185 -0.00185 -1.13593 D16 3.04262 0.00005 0.00000 0.02965 0.02965 3.07227 D17 -1.14572 0.00005 0.00000 0.02848 0.02848 -1.11723 D18 0.95575 0.00004 0.00000 0.02718 0.02718 0.98293 D19 -1.09774 0.00004 0.00000 0.02685 0.02685 -1.07089 D20 0.99711 0.00004 0.00000 0.02568 0.02568 1.02278 D21 3.09857 0.00003 0.00000 0.02438 0.02438 3.12295 D22 1.01671 0.00010 0.00000 0.02803 0.02803 1.04473 D23 3.11156 0.00009 0.00000 0.02686 0.02686 3.13841 D24 -1.07016 0.00008 0.00000 0.02556 0.02556 -1.04460 D25 -2.98970 0.00006 0.00000 0.03427 0.03427 -2.95543 D26 1.24397 0.00000 0.00000 0.03490 0.03490 1.27887 D27 -0.91023 0.00010 0.00000 0.03544 0.03544 -0.87479 D28 1.82587 -0.00007 0.00000 0.02572 0.02572 1.85158 D29 -0.26700 0.00010 0.00000 0.02622 0.02624 -0.24077 D30 -2.35608 -0.00017 0.00000 0.01886 0.01886 -2.33722 D31 -0.58579 0.00001 0.00000 0.02918 0.02918 -0.55661 D32 -2.67866 0.00017 0.00000 0.02969 0.02970 -2.64896 D33 1.51545 -0.00010 0.00000 0.02233 0.02232 1.53777 D34 2.94777 0.00021 0.00000 -0.02032 -0.02032 2.92746 D35 -1.19109 -0.00011 0.00000 -0.02208 -0.02208 -1.21317 D36 0.91306 0.00052 0.00000 -0.01455 -0.01455 0.89851 D37 -1.20438 -0.00002 0.00000 -0.02861 -0.02861 -1.23299 D38 0.93995 -0.00034 0.00000 -0.03037 -0.03037 0.90958 D39 3.04410 0.00030 0.00000 -0.02284 -0.02284 3.02126 D40 0.82388 -0.00020 0.00000 -0.02941 -0.02941 0.79447 D41 2.96821 -0.00052 0.00000 -0.03116 -0.03117 2.93704 D42 -1.21083 0.00012 0.00000 -0.02364 -0.02364 -1.23447 D43 -1.23475 -0.00072 0.00000 0.00120 0.00119 -1.23355 D44 2.95346 -0.00033 0.00000 0.00618 0.00618 2.95964 D45 0.88663 0.00001 0.00000 0.00712 0.00713 0.89377 D46 0.90437 0.00029 0.00000 0.00233 0.00233 0.90670 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.074902 0.001800 NO RMS Displacement 0.022929 0.001200 NO Predicted change in Energy=-4.675128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173313 -1.123693 -0.701564 2 1 0 1.608950 -2.054838 -0.655450 3 1 0 2.342026 -0.867134 -1.747079 4 1 0 3.140417 -1.274569 -0.224059 5 6 0 1.413030 -0.008288 -0.001411 6 6 0 0.080348 0.216690 -0.699818 7 1 0 0.163169 0.179086 -1.784987 8 1 0 -0.680560 -0.875370 -0.457549 9 6 0 -0.866624 1.276455 -0.200573 10 1 0 -0.870949 2.138855 -0.871507 11 1 0 -0.581295 1.628045 0.791218 12 6 0 -2.305417 0.735924 -0.111654 13 1 0 -2.949950 1.415477 0.444239 14 1 0 -2.722778 0.559947 -1.105683 15 6 0 1.242824 -0.328820 1.480321 16 1 0 0.761108 0.487942 2.019954 17 1 0 0.628459 -1.218808 1.614121 18 1 0 2.220078 -0.499566 1.930126 19 8 0 2.218907 1.166033 -0.165350 20 1 0 1.870506 1.859448 0.397215 21 8 0 -2.297006 -0.468590 0.620020 22 8 0 -1.684140 -1.432235 -0.172402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089799 0.000000 3 H 1.089674 1.771919 0.000000 4 H 1.089065 1.772091 1.767207 0.000000 5 C 1.520649 2.157433 2.155923 2.153347 0.000000 6 C 2.485384 2.738326 2.717834 3.437182 1.521325 7 H 2.629015 2.890770 2.417319 3.662460 2.185956 8 H 2.875030 2.583054 3.286181 3.848862 2.311496 9 C 3.905498 4.175271 4.157173 4.750226 2.624319 10 H 4.465494 4.876847 4.486179 5.306760 3.253283 11 H 4.169931 4.522571 4.605939 4.827741 2.698736 12 C 4.885202 4.838010 5.181037 5.806188 3.793792 13 H 5.831644 5.834036 6.165809 6.691452 4.610998 14 H 5.193232 5.079732 5.300961 6.206428 4.318242 15 C 2.501650 2.770326 3.451686 2.720332 1.525530 16 H 3.463863 3.787129 4.304192 3.715258 2.181092 17 H 2.785321 2.609839 3.789149 3.113189 2.165838 18 H 2.705090 3.078563 3.697542 2.467420 2.150236 19 O 2.352116 3.314552 2.578913 2.609437 1.433647 20 H 3.193452 4.061791 3.500654 3.438126 1.963829 21 O 4.707387 4.404486 5.223276 5.561262 3.789779 22 O 3.905785 3.386062 4.359927 4.827409 3.413111 6 7 8 9 10 6 C 0.000000 7 H 1.088975 0.000000 8 H 1.352875 1.893633 0.000000 9 C 1.506354 2.185191 2.175088 0.000000 10 H 2.151548 2.396777 3.048468 1.092659 0.000000 11 H 2.157054 3.048039 2.799349 1.090265 1.763372 12 C 2.511457 3.033814 2.314319 1.539548 2.145527 13 H 3.453789 4.023633 3.348333 2.185259 2.564509 14 H 2.853080 2.989180 2.578927 2.185844 2.444801 15 C 2.530205 3.476472 2.784504 3.138802 4.011053 16 H 2.816766 3.864000 3.174121 2.863914 3.708055 17 H 2.777660 3.704664 2.474529 3.428516 4.438521 18 H 3.465266 4.300408 3.775701 4.149922 4.936077 19 O 2.400071 2.797025 3.558035 3.087707 3.315456 20 H 2.665858 3.240467 3.836377 2.861662 3.033695 21 O 2.804174 3.500858 1.984823 2.400947 3.325215 22 O 2.471951 2.934167 1.182616 2.829511 3.728634 11 12 13 14 15 11 H 0.000000 12 C 2.140948 0.000000 13 H 2.403353 1.089143 0.000000 14 H 3.053689 1.092360 1.784880 0.000000 15 C 2.762533 4.032131 4.657831 4.816982 0.000000 16 H 2.147480 3.742837 4.137046 4.681052 1.091033 17 H 3.200820 3.925164 4.594899 4.668200 1.089691 18 H 3.697503 5.116191 5.710029 5.896654 1.089267 19 O 2.994930 4.545040 5.210653 5.066736 2.428077 20 H 2.494015 4.354261 4.841086 5.004564 2.521035 21 O 2.714563 1.409352 2.001735 2.053588 3.645552 22 O 3.392661 2.256234 3.176789 2.432812 3.537815 16 17 18 19 20 16 H 0.000000 17 H 1.759344 0.000000 18 H 1.764039 1.774942 0.000000 19 O 2.713032 3.373946 2.676798 0.000000 20 H 2.396888 3.535421 2.834954 0.958482 0.000000 21 O 3.496688 3.179529 4.703337 4.866443 4.778866 22 O 3.804305 2.930073 4.531380 4.688798 4.878027 21 22 21 O 0.000000 22 O 1.390018 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 2.174541 -1.082926 -0.729469 2 1 0 1.612188 -2.016300 -0.744747 3 1 0 2.364955 -0.771233 -1.756104 4 1 0 3.131590 -1.256908 -0.239723 5 6 0 1.395912 -0.007494 0.011850 6 6 0 0.077903 0.251432 -0.702460 7 1 0 0.184207 0.271297 -1.786051 8 1 0 -0.684680 -0.853364 -0.534644 9 6 0 -0.882870 1.281539 -0.168702 10 1 0 -0.875394 2.178128 -0.793184 11 1 0 -0.620066 1.580864 0.846195 12 6 0 -2.321573 0.734278 -0.139616 13 1 0 -2.980027 1.382301 0.437216 14 1 0 -2.716870 0.610183 -1.150354 15 6 0 1.194801 -0.406089 1.470588 16 1 0 0.699052 0.380125 2.041949 17 1 0 0.580441 -1.303089 1.543940 18 1 0 2.162656 -0.598433 1.931853 19 8 0 2.201511 1.175403 -0.072452 20 1 0 1.838931 1.837492 0.518193 21 8 0 -2.325219 -0.507145 0.527564 22 8 0 -1.692451 -1.426446 -0.301073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6765484 1.0261947 0.9184313 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 508.6012442994 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 = 508.5859727257 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000837 0.000892 0.000334 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002138647 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0059 = 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 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 0.000054557 0.000038616 -0.000046478 2 1 0.000028028 -0.000028302 0.000023943 3 1 -0.000015352 -0.000010681 -0.000031063 4 1 0.000033139 0.000012928 -0.000019413 5 6 -0.000047051 -0.000245649 0.000092633 6 6 -0.000243667 -0.000046581 0.000015476 7 1 -0.000036767 -0.000086129 -0.000001979 8 1 0.000072883 0.000234342 0.000029901 9 6 -0.000044503 0.000012622 -0.000253667 10 1 -0.000003516 0.000097573 0.000080395 11 1 0.000074427 -0.000075680 0.000007283 12 6 -0.000032570 0.000020412 0.000150160 13 1 -0.000043775 0.000025450 -0.000042277 14 1 0.000037324 -0.000107518 0.000003743 15 6 0.000081976 -0.000028870 0.000060478 16 1 -0.000034377 0.000024679 -0.000000011 17 1 0.000035808 0.000015255 0.000029331 18 1 0.000026326 0.000002950 0.000010787 19 8 -0.000021236 0.000045565 0.000083646 20 1 -0.000006628 -0.000023585 -0.000044109 21 8 0.000067873 -0.000077999 -0.000082011 22 8 0.000017103 0.000200601 -0.000066768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253667 RMS 0.000081685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136053 RMS 0.000193084 Search for a saddle point. Step number 7 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20962 0.00124 0.00198 0.00294 0.00352 Eigenvalues --- 0.00524 0.01157 0.02278 0.02986 0.03829 Eigenvalues --- 0.04055 0.04310 0.04399 0.04452 0.04482 Eigenvalues --- 0.04579 0.04755 0.06450 0.07016 0.07577 Eigenvalues --- 0.07852 0.09197 0.09827 0.10394 0.11618 Eigenvalues --- 0.11970 0.12443 0.12694 0.13044 0.14232 Eigenvalues --- 0.14789 0.15539 0.17582 0.18281 0.19223 Eigenvalues --- 0.21207 0.22777 0.23256 0.25029 0.26631 Eigenvalues --- 0.27380 0.28030 0.29239 0.30844 0.31844 Eigenvalues --- 0.32778 0.32998 0.33070 0.33117 0.33169 Eigenvalues --- 0.33238 0.33437 0.33666 0.33797 0.33996 Eigenvalues --- 0.34647 0.47349 0.49813 0.68269 1.41981 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.94022 -0.14736 -0.14069 -0.11424 -0.07377 D43 D29 A22 A16 D33 1 0.06447 -0.05884 0.05702 0.05634 0.05448 RFO step: Lambda0=1.876365315D-06 Lambda=-1.13605694D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00900416 RMS(Int)= 0.00002827 Iteration 2 RMS(Cart)= 0.00003966 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 0.00001 0.00000 0.00005 0.00005 2.05947 R2 2.05919 0.00002 0.00000 0.00003 0.00003 2.05922 R3 2.05804 0.00002 0.00000 0.00005 0.00005 2.05808 R4 2.87361 0.00007 0.00000 0.00000 0.00000 2.87361 R5 2.87489 0.00022 0.00000 0.00059 0.00059 2.87547 R6 2.88283 0.00008 0.00000 0.00014 0.00014 2.88297 R7 2.70920 0.00000 0.00000 0.00049 0.00049 2.70969 R8 2.05786 0.00000 0.00000 0.00002 0.00002 2.05789 R9 2.84660 0.00008 0.00000 -0.00040 -0.00040 2.84620 R10 2.23482 0.00016 0.00000 -0.00248 -0.00248 2.23234 R11 2.06483 0.00003 0.00000 0.00016 0.00016 2.06499 R12 2.06030 0.00000 0.00000 0.00018 0.00018 2.06048 R13 2.90932 -0.00022 0.00000 -0.00049 -0.00049 2.90884 R14 2.05818 0.00002 0.00000 0.00000 0.00000 2.05818 R15 2.06426 0.00000 0.00000 0.00009 0.00009 2.06435 R16 2.66329 -0.00037 0.00000 0.00003 0.00003 2.66331 R17 2.06175 0.00003 0.00000 0.00009 0.00009 2.06184 R18 2.05922 -0.00003 0.00000 -0.00012 -0.00012 2.05910 R19 2.05842 0.00003 0.00000 0.00006 0.00006 2.05848 R20 1.81127 -0.00004 0.00000 -0.00007 -0.00007 1.81120 R21 2.62675 -0.00024 0.00000 0.00020 0.00020 2.62695 A1 1.89858 -0.00001 0.00000 -0.00002 -0.00002 1.89856 A2 1.89964 -0.00002 0.00000 -0.00011 -0.00011 1.89952 A3 1.92658 0.00003 0.00000 0.00020 0.00020 1.92678 A4 1.89211 -0.00001 0.00000 -0.00005 -0.00005 1.89206 A5 1.92461 0.00000 0.00000 0.00023 0.00023 1.92484 A6 1.92167 0.00001 0.00000 -0.00025 -0.00025 1.92143 A7 1.91248 0.00001 0.00000 0.00076 0.00076 1.91324 A8 1.92717 -0.00002 0.00000 0.00045 0.00045 1.92762 A9 1.84121 0.00002 0.00000 -0.00043 -0.00043 1.84078 A10 1.95976 0.00013 0.00000 0.00127 0.00127 1.96103 A11 1.89524 -0.00009 0.00000 -0.00114 -0.00114 1.89411 A12 1.92398 -0.00005 0.00000 -0.00104 -0.00104 1.92294 A13 1.96681 -0.00001 0.00000 0.00045 0.00045 1.96726 A14 2.09739 0.00000 0.00000 -0.00013 -0.00013 2.09726 A15 1.98490 0.00001 0.00000 0.00013 0.00013 1.98503 A16 1.93291 0.00029 0.00000 0.00147 0.00147 1.93438 A17 1.94319 0.00003 0.00000 -0.00138 -0.00138 1.94181 A18 1.93868 -0.00060 0.00000 -0.00087 -0.00087 1.93781 A19 1.88083 -0.00010 0.00000 -0.00023 -0.00023 1.88060 A20 1.88480 0.00015 0.00000 0.00101 0.00101 1.88582 A21 1.88101 0.00024 0.00000 0.00006 0.00005 1.88106 A22 1.94278 0.00038 0.00000 0.00094 0.00094 1.94372 A23 1.94021 0.00001 0.00000 -0.00043 -0.00043 1.93978 A24 1.90125 -0.00081 0.00000 -0.00062 -0.00062 1.90063 A25 1.91650 -0.00007 0.00000 0.00016 0.00016 1.91667 A26 1.84607 0.00034 0.00000 0.00099 0.00099 1.84706 A27 1.91455 0.00017 0.00000 -0.00102 -0.00102 1.91353 A28 1.95236 -0.00003 0.00000 -0.00031 -0.00031 1.95205 A29 1.93240 0.00005 0.00000 0.00064 0.00064 1.93303 A30 1.91126 -0.00001 0.00000 -0.00047 -0.00047 1.91079 A31 1.87733 -0.00001 0.00000 -0.00006 -0.00006 1.87727 A32 1.88517 0.00001 0.00000 0.00031 0.00031 1.88548 A33 1.90402 -0.00002 0.00000 -0.00010 -0.00010 1.90391 A34 1.89774 -0.00001 0.00000 -0.00007 -0.00007 1.89767 A35 1.87462 -0.00114 0.00000 -0.00071 -0.00071 1.87391 A36 1.75704 -0.00040 0.00000 0.00031 0.00031 1.75735 D1 -1.06930 -0.00011 0.00000 -0.00569 -0.00569 -1.07499 D2 1.09815 0.00005 0.00000 -0.00325 -0.00325 1.09490 D3 -3.10651 -0.00001 0.00000 -0.00450 -0.00450 -3.11101 D4 1.02901 -0.00010 0.00000 -0.00544 -0.00544 1.02358 D5 -3.08672 0.00005 0.00000 -0.00300 -0.00300 -3.08972 D6 -1.00820 -0.00001 0.00000 -0.00425 -0.00425 -1.01245 D7 3.11615 -0.00010 0.00000 -0.00552 -0.00552 3.11064 D8 -0.99958 0.00005 0.00000 -0.00308 -0.00308 -1.00266 D9 1.07894 -0.00001 0.00000 -0.00432 -0.00432 1.07462 D10 -0.72365 0.00006 0.00000 0.01076 0.01076 -0.71288 D11 -3.13878 0.00006 0.00000 0.01009 0.01009 -3.12869 D12 -2.87194 -0.00001 0.00000 0.00876 0.00875 -2.86319 D13 0.99611 -0.00001 0.00000 0.00809 0.00809 1.00419 D14 1.27921 0.00004 0.00000 0.01003 0.01003 1.28924 D15 -1.13593 0.00003 0.00000 0.00936 0.00936 -1.12656 D16 3.07227 -0.00003 0.00000 0.00479 0.00479 3.07706 D17 -1.11723 -0.00002 0.00000 0.00494 0.00494 -1.11230 D18 0.98293 -0.00002 0.00000 0.00491 0.00491 0.98785 D19 -1.07089 0.00006 0.00000 0.00699 0.00699 -1.06390 D20 1.02278 0.00006 0.00000 0.00714 0.00714 1.02992 D21 3.12295 0.00006 0.00000 0.00711 0.00711 3.13007 D22 1.04473 -0.00001 0.00000 0.00567 0.00567 1.05040 D23 3.13841 -0.00001 0.00000 0.00581 0.00581 -3.13896 D24 -1.04460 0.00000 0.00000 0.00579 0.00579 -1.03882 D25 -2.95543 -0.00001 0.00000 -0.00402 -0.00402 -2.95945 D26 1.27887 0.00001 0.00000 -0.00413 -0.00413 1.27474 D27 -0.87479 -0.00005 0.00000 -0.00428 -0.00428 -0.87907 D28 1.85158 0.00000 0.00000 -0.01284 -0.01284 1.83875 D29 -0.24077 -0.00010 0.00000 -0.01261 -0.01261 -0.25338 D30 -2.33722 -0.00002 0.00000 -0.01116 -0.01116 -2.34838 D31 -0.55661 0.00000 0.00000 -0.01363 -0.01363 -0.57024 D32 -2.64896 -0.00009 0.00000 -0.01341 -0.01341 -2.66237 D33 1.53777 -0.00001 0.00000 -0.01196 -0.01196 1.52581 D34 2.92746 -0.00012 0.00000 0.00689 0.00689 2.93435 D35 -1.21317 0.00006 0.00000 0.00747 0.00747 -1.20570 D36 0.89851 -0.00026 0.00000 0.00552 0.00552 0.90403 D37 -1.23299 -0.00004 0.00000 0.00883 0.00883 -1.22416 D38 0.90958 0.00014 0.00000 0.00940 0.00940 0.91898 D39 3.02126 -0.00018 0.00000 0.00746 0.00746 3.02871 D40 0.79447 0.00005 0.00000 0.00911 0.00911 0.80358 D41 2.93704 0.00023 0.00000 0.00968 0.00968 2.94672 D42 -1.23447 -0.00009 0.00000 0.00774 0.00774 -1.22673 D43 -1.23355 0.00043 0.00000 0.00037 0.00037 -1.23318 D44 2.95964 0.00023 0.00000 -0.00096 -0.00096 2.95868 D45 0.89377 0.00004 0.00000 -0.00119 -0.00119 0.89258 D46 0.90670 -0.00007 0.00000 0.00029 0.00029 0.90699 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.027497 0.001800 NO RMS Displacement 0.009006 0.001200 NO Predicted change in Energy=-4.757273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176268 -1.121318 -0.704124 2 1 0 1.618306 -2.056174 -0.654764 3 1 0 2.337917 -0.864095 -1.750609 4 1 0 3.146829 -1.265761 -0.231616 5 6 0 1.412703 -0.010607 -0.000093 6 6 0 0.077711 0.211979 -0.695524 7 1 0 0.156258 0.167231 -1.780754 8 1 0 -0.686178 -0.876475 -0.446797 9 6 0 -0.865981 1.275819 -0.199384 10 1 0 -0.862775 2.140459 -0.867574 11 1 0 -0.582957 1.622919 0.794751 12 6 0 -2.307208 0.741363 -0.117927 13 1 0 -2.953831 1.425635 0.429688 14 1 0 -2.717586 0.561396 -1.114198 15 6 0 1.248365 -0.333376 1.481890 16 1 0 0.759912 0.478766 2.022533 17 1 0 0.642952 -1.229182 1.617146 18 1 0 2.228309 -0.494831 1.929350 19 8 0 2.213667 1.167411 -0.163840 20 1 0 1.861599 1.859480 0.398035 21 8 0 -2.307521 -0.460236 0.618599 22 8 0 -1.692342 -1.428411 -0.166659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089823 0.000000 3 H 1.089690 1.771939 0.000000 4 H 1.089090 1.772058 1.767205 0.000000 5 C 1.520648 2.157593 2.156101 2.153185 0.000000 6 C 2.486302 2.742191 2.716555 3.437792 1.521636 7 H 2.626772 2.889458 2.413334 3.660165 2.186558 8 H 2.884401 2.597227 3.293210 3.858730 2.313996 9 C 3.905933 4.181056 4.153372 4.750086 2.624312 10 H 4.461131 4.879834 4.477893 5.299406 3.249217 11 H 4.170227 4.525747 4.603869 4.827962 2.698675 12 C 4.890273 4.850162 5.178835 5.812744 3.796983 13 H 5.838701 5.848373 6.164346 6.700671 4.616722 14 H 5.191291 5.085540 5.291045 6.205548 4.315983 15 C 2.502102 2.769509 3.452222 2.722060 1.525601 16 H 3.464245 3.785589 4.304646 3.717787 2.180972 17 H 2.784061 2.607069 3.787872 3.112662 2.166311 18 H 2.707468 3.080186 3.700064 2.471394 2.149985 19 O 2.351933 3.314659 2.580755 2.606859 1.433905 20 H 3.193577 4.062010 3.501630 3.437355 1.963986 21 O 4.721334 4.424996 5.230329 5.578680 3.798028 22 O 3.917821 3.404809 4.366960 4.842340 3.417487 6 7 8 9 10 6 C 0.000000 7 H 1.088988 0.000000 8 H 1.352821 1.891682 0.000000 9 C 1.506143 2.185102 2.173917 0.000000 10 H 2.152475 2.401240 3.051250 1.092744 0.000000 11 H 2.155959 3.049376 2.792681 1.090360 1.763369 12 C 2.510319 3.027091 2.313718 1.539290 2.146119 13 H 3.453883 4.017746 3.348161 2.185702 2.562494 14 H 2.847993 2.976347 2.576726 2.185344 2.448384 15 C 2.531596 3.476801 2.785184 3.144304 4.012076 16 H 2.815033 3.863475 3.166299 2.866310 3.707702 17 H 2.782964 3.705747 2.480091 3.442629 4.449217 18 H 3.466211 4.300767 3.779678 4.152269 4.931768 19 O 2.399552 2.801376 3.559023 3.081760 3.302508 20 H 2.663154 3.243303 3.832801 2.852588 3.017106 21 O 2.805018 3.495828 1.984206 2.400213 3.325600 22 O 2.470560 2.927233 1.181303 2.827863 3.730455 11 12 13 14 15 11 H 0.000000 12 C 2.140832 0.000000 13 H 2.406914 1.089143 0.000000 14 H 3.054105 1.092408 1.785022 0.000000 15 C 2.766404 4.044327 4.675436 4.823801 0.000000 16 H 2.149380 3.749367 4.150374 4.683898 1.091080 17 H 3.211490 3.949300 4.625468 4.686110 1.089628 18 H 3.698026 5.127419 5.726408 5.902599 1.089302 19 O 2.991236 4.541138 5.207878 5.058428 2.427467 20 H 2.487811 4.346878 4.835038 4.994077 2.521788 21 O 2.710108 1.409365 2.002477 2.052918 3.661378 22 O 3.386098 2.255738 3.176880 2.430697 3.544655 16 17 18 19 20 16 H 0.000000 17 H 1.759291 0.000000 18 H 1.764302 1.774852 0.000000 19 O 2.714380 3.373828 2.672959 0.000000 20 H 2.399808 3.537113 2.832346 0.958444 0.000000 21 O 3.501700 3.208374 4.721548 4.868531 4.776117 22 O 3.800453 2.945378 4.542723 4.689905 4.874383 21 22 21 O 0.000000 22 O 1.390122 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 2.180979 -1.075604 -0.736622 2 1 0 1.626601 -2.013781 -0.750862 3 1 0 2.363151 -0.760155 -1.763622 4 1 0 3.142171 -1.242500 -0.252502 5 6 0 1.397599 -0.008430 0.011593 6 6 0 0.076326 0.247527 -0.698407 7 1 0 0.177671 0.263318 -1.782554 8 1 0 -0.687347 -0.855816 -0.526471 9 6 0 -0.882585 1.278777 -0.164106 10 1 0 -0.869612 2.179149 -0.783181 11 1 0 -0.621995 1.571236 0.853462 12 6 0 -2.322616 0.735390 -0.142737 13 1 0 -2.983778 1.385884 0.428187 14 1 0 -2.711289 0.609462 -1.155865 15 6 0 1.203983 -0.413486 1.469641 16 1 0 0.700487 0.365642 2.044016 17 1 0 0.600188 -1.317609 1.542309 18 1 0 2.175159 -0.595944 1.928013 19 8 0 2.196139 1.179760 -0.069771 20 1 0 1.829130 1.838319 0.522022 21 8 0 -2.332504 -0.505199 0.525956 22 8 0 -1.696468 -1.426092 -0.298576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6789063 1.0237122 0.9166339 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 508.4483846189 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 = 508.4331325054 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001183 -0.000298 -0.000414 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002143277 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0059 = 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 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 -0.000002290 0.000004349 0.000003999 2 1 -0.000003526 -0.000003345 0.000002194 3 1 -0.000003047 0.000000457 -0.000003534 4 1 0.000004815 0.000003393 -0.000002681 5 6 -0.000005224 0.000030553 -0.000020726 6 6 0.000056898 0.000018760 0.000024737 7 1 -0.000013406 -0.000000356 -0.000006801 8 1 0.000020273 -0.000004057 0.000002888 9 6 0.000000355 -0.000007428 -0.000008746 10 1 0.000011547 0.000002415 0.000000739 11 1 -0.000015461 -0.000005235 0.000012489 12 6 0.000000355 -0.000008834 -0.000020007 13 1 0.000004473 -0.000002651 0.000017678 14 1 -0.000011133 0.000010793 0.000000105 15 6 -0.000010248 0.000011595 -0.000015073 16 1 -0.000006276 0.000004214 0.000000680 17 1 -0.000010179 -0.000010645 -0.000004602 18 1 0.000000378 -0.000002918 0.000001552 19 8 0.000007514 -0.000022621 -0.000000515 20 1 -0.000004377 0.000003298 -0.000002190 21 8 0.000022983 -0.000031443 -0.000016319 22 8 -0.000044428 0.000009706 0.000034134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056898 RMS 0.000014838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083701 RMS 0.000016377 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20941 0.00144 0.00199 0.00282 0.00353 Eigenvalues --- 0.00507 0.01160 0.02280 0.02984 0.03815 Eigenvalues --- 0.04055 0.04310 0.04400 0.04452 0.04482 Eigenvalues --- 0.04579 0.04757 0.06449 0.07016 0.07596 Eigenvalues --- 0.07848 0.09198 0.09826 0.10396 0.11618 Eigenvalues --- 0.11971 0.12443 0.12698 0.13045 0.14232 Eigenvalues --- 0.14790 0.15539 0.17583 0.18282 0.19227 Eigenvalues --- 0.21208 0.22782 0.23270 0.25027 0.26640 Eigenvalues --- 0.27383 0.28037 0.29248 0.30846 0.31843 Eigenvalues --- 0.32778 0.32998 0.33070 0.33117 0.33169 Eigenvalues --- 0.33238 0.33438 0.33666 0.33798 0.34002 Eigenvalues --- 0.34642 0.47363 0.49823 0.68268 1.42248 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.94048 -0.14631 -0.14067 -0.11398 -0.07366 D43 D29 A22 A16 D33 1 0.06432 -0.05999 0.05684 0.05609 0.05309 RFO step: Lambda0=4.280194116D-10 Lambda=-2.87905549D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185328 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00001 0.00000 0.00001 0.00001 2.05948 R2 2.05922 0.00000 0.00000 0.00001 0.00001 2.05922 R3 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R4 2.87361 -0.00001 0.00000 0.00001 0.00001 2.87362 R5 2.87547 -0.00005 0.00000 -0.00021 -0.00021 2.87526 R6 2.88297 -0.00001 0.00000 0.00001 0.00001 2.88298 R7 2.70969 -0.00001 0.00000 -0.00008 -0.00008 2.70961 R8 2.05789 0.00001 0.00000 0.00002 0.00002 2.05791 R9 2.84620 -0.00001 0.00000 0.00000 0.00000 2.84619 R10 2.23234 0.00001 0.00000 0.00018 0.00018 2.23252 R11 2.06499 0.00000 0.00000 0.00002 0.00002 2.06500 R12 2.06048 0.00001 0.00000 -0.00001 -0.00001 2.06047 R13 2.90884 0.00002 0.00000 0.00008 0.00008 2.90891 R14 2.05818 0.00000 0.00000 0.00002 0.00002 2.05820 R15 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R16 2.66331 0.00003 0.00000 0.00002 0.00002 2.66334 R17 2.06184 0.00001 0.00000 0.00000 0.00000 2.06184 R18 2.05910 0.00001 0.00000 0.00006 0.00006 2.05916 R19 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R20 1.81120 0.00000 0.00000 0.00001 0.00001 1.81121 R21 2.62695 -0.00004 0.00000 -0.00021 -0.00021 2.62674 A1 1.89856 0.00000 0.00000 0.00000 0.00000 1.89857 A2 1.89952 0.00000 0.00000 0.00002 0.00002 1.89955 A3 1.92678 0.00000 0.00000 -0.00001 -0.00001 1.92677 A4 1.89206 0.00000 0.00000 -0.00001 -0.00001 1.89205 A5 1.92484 0.00000 0.00000 0.00009 0.00009 1.92494 A6 1.92143 0.00000 0.00000 -0.00010 -0.00010 1.92132 A7 1.91324 0.00001 0.00000 0.00003 0.00003 1.91327 A8 1.92762 0.00001 0.00000 -0.00007 -0.00007 1.92755 A9 1.84078 -0.00001 0.00000 -0.00005 -0.00005 1.84073 A10 1.96103 -0.00004 0.00000 -0.00022 -0.00022 1.96081 A11 1.89411 0.00002 0.00000 0.00020 0.00020 1.89431 A12 1.92294 0.00001 0.00000 0.00013 0.00013 1.92307 A13 1.96726 0.00002 0.00000 0.00013 0.00013 1.96739 A14 2.09726 -0.00002 0.00000 0.00022 0.00022 2.09748 A15 1.98503 0.00000 0.00000 -0.00002 -0.00002 1.98502 A16 1.93438 -0.00002 0.00000 -0.00002 -0.00002 1.93436 A17 1.94181 0.00000 0.00000 0.00007 0.00007 1.94188 A18 1.93781 0.00003 0.00000 0.00013 0.00013 1.93794 A19 1.88060 0.00001 0.00000 0.00002 0.00002 1.88062 A20 1.88582 0.00001 0.00000 0.00011 0.00011 1.88593 A21 1.88106 -0.00003 0.00000 -0.00032 -0.00032 1.88074 A22 1.94372 -0.00002 0.00000 -0.00020 -0.00020 1.94353 A23 1.93978 0.00000 0.00000 0.00024 0.00024 1.94002 A24 1.90063 0.00004 0.00000 -0.00006 -0.00006 1.90058 A25 1.91667 0.00000 0.00000 0.00004 0.00004 1.91670 A26 1.84706 -0.00003 0.00000 -0.00021 -0.00021 1.84684 A27 1.91353 0.00000 0.00000 0.00018 0.00018 1.91371 A28 1.95205 0.00000 0.00000 0.00003 0.00003 1.95208 A29 1.93303 -0.00001 0.00000 -0.00010 -0.00010 1.93293 A30 1.91079 0.00001 0.00000 0.00010 0.00010 1.91090 A31 1.87727 0.00000 0.00000 0.00006 0.00006 1.87733 A32 1.88548 0.00000 0.00000 -0.00009 -0.00009 1.88539 A33 1.90391 0.00000 0.00000 0.00000 0.00000 1.90392 A34 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A35 1.87391 0.00008 0.00000 0.00013 0.00013 1.87404 A36 1.75735 0.00002 0.00000 -0.00002 -0.00002 1.75733 D1 -1.07499 0.00001 0.00000 -0.00179 -0.00179 -1.07678 D2 1.09490 -0.00002 0.00000 -0.00209 -0.00209 1.09281 D3 -3.11101 0.00000 0.00000 -0.00201 -0.00201 -3.11302 D4 1.02358 0.00001 0.00000 -0.00173 -0.00173 1.02185 D5 -3.08972 -0.00002 0.00000 -0.00203 -0.00203 -3.09175 D6 -1.01245 0.00000 0.00000 -0.00195 -0.00195 -1.01439 D7 3.11064 0.00001 0.00000 -0.00174 -0.00174 3.10890 D8 -1.00266 -0.00002 0.00000 -0.00205 -0.00205 -1.00471 D9 1.07462 0.00000 0.00000 -0.00197 -0.00197 1.07265 D10 -0.71288 0.00000 0.00000 -0.00210 -0.00210 -0.71498 D11 -3.12869 -0.00001 0.00000 -0.00253 -0.00253 -3.13122 D12 -2.86319 0.00000 0.00000 -0.00187 -0.00187 -2.86506 D13 1.00419 -0.00001 0.00000 -0.00231 -0.00231 1.00189 D14 1.28924 0.00000 0.00000 -0.00203 -0.00203 1.28721 D15 -1.12656 -0.00001 0.00000 -0.00246 -0.00246 -1.12903 D16 3.07706 0.00000 0.00000 -0.00137 -0.00137 3.07570 D17 -1.11230 0.00000 0.00000 -0.00134 -0.00134 -1.11364 D18 0.98785 0.00000 0.00000 -0.00134 -0.00134 0.98651 D19 -1.06390 0.00000 0.00000 -0.00153 -0.00153 -1.06544 D20 1.02992 0.00000 0.00000 -0.00151 -0.00151 1.02842 D21 3.13007 0.00000 0.00000 -0.00150 -0.00150 3.12856 D22 1.05040 0.00000 0.00000 -0.00134 -0.00134 1.04906 D23 -3.13896 0.00000 0.00000 -0.00131 -0.00131 -3.14027 D24 -1.03882 0.00000 0.00000 -0.00131 -0.00131 -1.04012 D25 -2.95945 0.00000 0.00000 -0.00215 -0.00215 -2.96161 D26 1.27474 -0.00002 0.00000 -0.00226 -0.00226 1.27248 D27 -0.87907 0.00001 0.00000 -0.00220 -0.00220 -0.88127 D28 1.83875 0.00000 0.00000 0.00017 0.00017 1.83891 D29 -0.25338 0.00000 0.00000 0.00010 0.00010 -0.25327 D30 -2.34838 0.00002 0.00000 0.00038 0.00038 -2.34800 D31 -0.57024 -0.00001 0.00000 -0.00033 -0.00033 -0.57057 D32 -2.66237 -0.00001 0.00000 -0.00039 -0.00039 -2.66276 D33 1.52581 0.00000 0.00000 -0.00011 -0.00011 1.52570 D34 2.93435 0.00000 0.00000 -0.00063 -0.00063 2.93372 D35 -1.20570 -0.00001 0.00000 -0.00055 -0.00055 -1.20625 D36 0.90403 0.00002 0.00000 -0.00022 -0.00022 0.90382 D37 -1.22416 0.00000 0.00000 -0.00050 -0.00050 -1.22466 D38 0.91898 -0.00001 0.00000 -0.00042 -0.00042 0.91855 D39 3.02871 0.00002 0.00000 -0.00009 -0.00009 3.02863 D40 0.80358 0.00000 0.00000 -0.00058 -0.00058 0.80301 D41 2.94672 -0.00001 0.00000 -0.00050 -0.00050 2.94622 D42 -1.22673 0.00001 0.00000 -0.00017 -0.00017 -1.22690 D43 -1.23318 -0.00002 0.00000 0.00006 0.00006 -1.23312 D44 2.95868 0.00000 0.00000 0.00044 0.00044 2.95912 D45 0.89258 0.00001 0.00000 0.00043 0.00043 0.89301 D46 0.90699 0.00003 0.00000 0.00020 0.00020 0.90719 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005281 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-1.437388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175595 -1.122079 -0.703515 2 1 0 1.617674 -2.056847 -0.651969 3 1 0 2.335963 -0.866532 -1.750611 4 1 0 3.146741 -1.265758 -0.231966 5 6 0 1.412976 -0.010267 -0.000184 6 6 0 0.078247 0.213012 -0.695652 7 1 0 0.156945 0.169608 -1.780934 8 1 0 -0.685160 -0.876212 -0.448459 9 6 0 -0.866135 1.275705 -0.198371 10 1 0 -0.863094 2.141271 -0.865376 11 1 0 -0.583732 1.621560 0.796368 12 6 0 -2.307180 0.740507 -0.117816 13 1 0 -2.953891 1.423660 0.431110 14 1 0 -2.717730 0.562038 -1.114284 15 6 0 1.248074 -0.332242 1.481915 16 1 0 0.761553 0.481154 2.022413 17 1 0 0.640614 -1.226668 1.617390 18 1 0 2.227650 -0.495810 1.929410 19 8 0 2.215101 1.166834 -0.164474 20 1 0 1.862475 1.860155 0.395514 21 8 0 -2.306974 -0.462154 0.616997 22 8 0 -1.691294 -1.428942 -0.169377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089828 0.000000 3 H 1.089694 1.771949 0.000000 4 H 1.089095 1.772081 1.767208 0.000000 5 C 1.520653 2.157595 2.156175 2.153119 0.000000 6 C 2.486242 2.742992 2.715813 3.437648 1.521523 7 H 2.627590 2.892299 2.413012 3.660390 2.186558 8 H 2.882607 2.595836 3.289815 3.857731 2.313653 9 C 3.905977 4.181024 4.153560 4.750088 2.624376 10 H 4.461981 4.880978 4.479340 5.299795 3.249333 11 H 4.170262 4.524881 4.604599 4.828095 2.698925 12 C 4.889534 4.849226 5.177584 5.812348 3.796981 13 H 5.837790 5.846897 6.163396 6.700027 4.616459 14 H 5.191301 5.086062 5.290136 6.205751 4.316421 15 C 2.502047 2.768452 3.452274 2.722825 1.525607 16 H 3.464181 3.785065 4.304735 3.717936 2.180997 17 H 2.784548 2.606499 3.787789 3.114855 2.166269 18 H 2.706883 3.077731 3.700233 2.471658 2.150065 19 O 2.351861 3.314618 2.581670 2.605765 1.433862 20 H 3.193686 4.062026 3.502124 3.437208 1.963951 21 O 4.719393 4.422238 5.227424 5.577592 3.797782 22 O 3.915648 3.402416 4.362959 4.841191 3.417274 6 7 8 9 10 6 C 0.000000 7 H 1.088997 0.000000 8 H 1.352887 1.891658 0.000000 9 C 1.506141 2.185097 2.173946 0.000000 10 H 2.152466 2.401287 3.051341 1.092753 0.000000 11 H 2.156002 3.049468 2.792623 1.090354 1.763388 12 C 2.510459 3.027177 2.313882 1.539330 2.146246 13 H 3.453856 4.017847 3.348163 2.185604 2.562670 14 H 2.848606 2.976942 2.577445 2.185548 2.448593 15 C 2.531322 3.476866 2.785613 3.143045 4.010619 16 H 2.815437 3.863685 3.168696 2.865757 3.706048 17 H 2.781923 3.705689 2.479563 3.439353 4.446153 18 H 3.466022 4.300843 3.779343 4.151773 4.931300 19 O 2.399599 2.800608 3.558961 3.083345 3.303948 20 H 2.662179 3.240943 3.832812 2.852998 3.016222 21 O 2.805026 3.495725 1.984167 2.400208 3.325664 22 O 2.470678 2.927194 1.181398 2.827869 3.730516 11 12 13 14 15 11 H 0.000000 12 C 2.140621 0.000000 13 H 2.406290 1.089153 0.000000 14 H 3.054034 1.092406 1.785051 0.000000 15 C 2.764567 4.043483 4.673745 4.823648 0.000000 16 H 2.147907 3.750329 4.150312 4.685171 1.091079 17 H 3.207102 3.945910 4.620819 4.684014 1.089660 18 H 3.697419 5.126821 5.725176 5.902533 1.089301 19 O 2.993904 4.542572 5.209526 5.059717 2.427543 20 H 2.490290 4.347775 4.836237 4.994285 2.522769 21 O 2.709908 1.409377 2.002337 2.053053 3.661055 22 O 3.385988 2.255767 3.176803 2.431136 3.545334 16 17 18 19 20 16 H 0.000000 17 H 1.759354 0.000000 18 H 1.764241 1.774879 0.000000 19 O 2.713933 3.373856 2.673741 0.000000 20 H 2.400099 3.537571 2.834918 0.958450 0.000000 21 O 3.504410 3.205237 4.720845 4.869647 4.777707 22 O 3.803797 2.944698 4.542440 4.690203 4.875094 21 22 21 O 0.000000 22 O 1.390009 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 2.179476 -1.077987 -0.734656 2 1 0 1.624784 -2.016033 -0.745174 3 1 0 2.360227 -0.765767 -1.762897 4 1 0 3.141340 -1.243662 -0.251440 5 6 0 1.397593 -0.008308 0.011556 6 6 0 0.076482 0.247721 -0.698477 7 1 0 0.177699 0.263217 -1.782649 8 1 0 -0.686991 -0.855799 -0.526272 9 6 0 -0.882664 1.278867 -0.164399 10 1 0 -0.869749 2.179175 -0.783582 11 1 0 -0.622344 1.571472 0.853191 12 6 0 -2.322663 0.735292 -0.142790 13 1 0 -2.983576 1.385660 0.428585 14 1 0 -2.711812 0.609493 -1.155751 15 6 0 1.203649 -0.410353 1.470399 16 1 0 0.702485 0.371057 2.043711 17 1 0 0.597521 -1.312810 1.544814 18 1 0 2.174525 -0.594561 1.928705 19 8 0 2.197676 1.178616 -0.072344 20 1 0 1.830510 1.839523 0.516739 21 8 0 -2.332225 -0.505267 0.525989 22 8 0 -1.696184 -1.426143 -0.298367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6789154 1.0238002 0.9166752 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 508.4563607761 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 = 508.4411077520 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000618 -0.000033 0.000107 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002143312 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0059 = 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 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 0.000000313 0.000000599 -0.000001019 2 1 -0.000000613 0.000001786 -0.000002952 3 1 0.000001035 0.000002247 -0.000000566 4 1 -0.000000891 -0.000000123 -0.000000855 5 6 0.000006093 -0.000001812 0.000003498 6 6 -0.000016703 -0.000012414 -0.000002048 7 1 0.000002790 0.000002345 0.000001197 8 1 0.000005733 0.000009981 -0.000004679 9 6 -0.000000342 0.000004161 -0.000000308 10 1 -0.000004304 -0.000000994 0.000000590 11 1 0.000003887 -0.000000734 -0.000001191 12 6 -0.000001095 0.000000998 0.000009208 13 1 -0.000001229 0.000000066 -0.000002187 14 1 0.000002643 -0.000003196 0.000000920 15 6 0.000002979 -0.000004859 0.000002096 16 1 0.000001542 -0.000000953 -0.000000288 17 1 0.000001804 0.000001739 0.000000217 18 1 0.000000665 -0.000000795 -0.000001546 19 8 -0.000001130 0.000003073 -0.000000429 20 1 -0.000000612 0.000000852 0.000001293 21 8 -0.000007425 0.000011518 0.000007900 22 8 0.000004859 -0.000013484 -0.000008849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016703 RMS 0.000004678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030307 RMS 0.000005516 Search for a saddle point. Step number 9 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20946 0.00137 0.00205 0.00284 0.00357 Eigenvalues --- 0.00481 0.01187 0.02284 0.02988 0.03805 Eigenvalues --- 0.04054 0.04310 0.04400 0.04452 0.04482 Eigenvalues --- 0.04579 0.04758 0.06448 0.07016 0.07610 Eigenvalues --- 0.07844 0.09199 0.09825 0.10397 0.11618 Eigenvalues --- 0.11972 0.12443 0.12701 0.13045 0.14232 Eigenvalues --- 0.14790 0.15539 0.17583 0.18283 0.19230 Eigenvalues --- 0.21207 0.22786 0.23277 0.25025 0.26647 Eigenvalues --- 0.27385 0.28042 0.29251 0.30847 0.31843 Eigenvalues --- 0.32778 0.32997 0.33070 0.33117 0.33169 Eigenvalues --- 0.33238 0.33439 0.33666 0.33799 0.34009 Eigenvalues --- 0.34629 0.47371 0.49829 0.68267 1.42415 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.94070 0.14600 0.14080 0.11380 0.07353 D43 D29 A22 A16 D33 1 -0.06423 0.06132 -0.05652 -0.05595 -0.05155 RFO step: Lambda0=1.837375335D-09 Lambda=-1.90854259D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043733 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R2 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R3 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R4 2.87362 0.00000 0.00000 -0.00001 -0.00001 2.87361 R5 2.87526 0.00001 0.00000 0.00005 0.00005 2.87531 R6 2.88298 0.00000 0.00000 0.00000 0.00000 2.88298 R7 2.70961 0.00000 0.00000 0.00000 0.00000 2.70961 R8 2.05791 0.00000 0.00000 0.00000 0.00000 2.05790 R9 2.84619 0.00000 0.00000 0.00000 0.00000 2.84620 R10 2.23252 0.00001 0.00000 -0.00009 -0.00009 2.23243 R11 2.06500 0.00000 0.00000 -0.00001 -0.00001 2.06500 R12 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R13 2.90891 -0.00001 0.00000 0.00000 0.00000 2.90891 R14 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R15 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R16 2.66334 -0.00001 0.00000 -0.00001 -0.00001 2.66332 R17 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R18 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05915 R19 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R20 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 R21 2.62674 0.00001 0.00000 0.00008 0.00008 2.62681 A1 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A2 1.89955 0.00000 0.00000 0.00000 0.00000 1.89955 A3 1.92677 0.00000 0.00000 -0.00001 -0.00001 1.92676 A4 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A5 1.92494 0.00000 0.00000 -0.00003 -0.00003 1.92491 A6 1.92132 0.00000 0.00000 0.00003 0.00003 1.92135 A7 1.91327 0.00000 0.00000 -0.00002 -0.00002 1.91325 A8 1.92755 0.00000 0.00000 0.00002 0.00002 1.92757 A9 1.84073 0.00000 0.00000 0.00001 0.00001 1.84075 A10 1.96081 0.00001 0.00000 0.00001 0.00001 1.96082 A11 1.89431 0.00000 0.00000 -0.00001 -0.00001 1.89430 A12 1.92307 0.00000 0.00000 -0.00001 -0.00001 1.92306 A13 1.96739 0.00000 0.00000 0.00000 0.00000 1.96739 A14 2.09748 0.00000 0.00000 -0.00005 -0.00005 2.09743 A15 1.98502 0.00000 0.00000 0.00003 0.00003 1.98505 A16 1.93436 0.00001 0.00000 0.00001 0.00001 1.93436 A17 1.94188 0.00000 0.00000 -0.00003 -0.00003 1.94184 A18 1.93794 -0.00001 0.00000 0.00000 0.00000 1.93794 A19 1.88062 0.00000 0.00000 0.00001 0.00001 1.88063 A20 1.88593 0.00000 0.00000 -0.00003 -0.00003 1.88590 A21 1.88074 0.00001 0.00000 0.00006 0.00006 1.88080 A22 1.94353 0.00001 0.00000 0.00003 0.00003 1.94356 A23 1.94002 0.00000 0.00000 -0.00006 -0.00006 1.93996 A24 1.90058 -0.00002 0.00000 0.00003 0.00003 1.90061 A25 1.91670 0.00000 0.00000 -0.00001 -0.00001 1.91670 A26 1.84684 0.00001 0.00000 0.00005 0.00005 1.84689 A27 1.91371 0.00000 0.00000 -0.00004 -0.00004 1.91367 A28 1.95208 0.00000 0.00000 -0.00002 -0.00002 1.95206 A29 1.93293 0.00000 0.00000 0.00002 0.00002 1.93295 A30 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A31 1.87733 0.00000 0.00000 -0.00002 -0.00002 1.87731 A32 1.88539 0.00000 0.00000 0.00002 0.00002 1.88541 A33 1.90392 0.00000 0.00000 0.00001 0.00001 1.90392 A34 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A35 1.87404 -0.00003 0.00000 -0.00003 -0.00003 1.87401 A36 1.75733 -0.00001 0.00000 -0.00002 -0.00002 1.75731 D1 -1.07678 0.00000 0.00000 0.00050 0.00050 -1.07627 D2 1.09281 0.00000 0.00000 0.00051 0.00051 1.09332 D3 -3.11302 0.00000 0.00000 0.00052 0.00052 -3.11250 D4 1.02185 0.00000 0.00000 0.00048 0.00048 1.02233 D5 -3.09175 0.00000 0.00000 0.00049 0.00049 -3.09126 D6 -1.01439 0.00000 0.00000 0.00049 0.00049 -1.01390 D7 3.10890 0.00000 0.00000 0.00049 0.00049 3.10938 D8 -1.00471 0.00000 0.00000 0.00049 0.00049 -1.00421 D9 1.07265 0.00000 0.00000 0.00050 0.00050 1.07315 D10 -0.71498 0.00000 0.00000 0.00045 0.00045 -0.71453 D11 -3.13122 0.00000 0.00000 0.00048 0.00048 -3.13074 D12 -2.86506 0.00000 0.00000 0.00044 0.00044 -2.86462 D13 1.00189 0.00000 0.00000 0.00046 0.00046 1.00235 D14 1.28721 0.00000 0.00000 0.00046 0.00046 1.28767 D15 -1.12903 0.00000 0.00000 0.00048 0.00048 -1.12855 D16 3.07570 0.00000 0.00000 0.00017 0.00017 3.07587 D17 -1.11364 0.00000 0.00000 0.00015 0.00015 -1.11348 D18 0.98651 0.00000 0.00000 0.00017 0.00017 0.98668 D19 -1.06544 0.00000 0.00000 0.00017 0.00017 -1.06527 D20 1.02842 0.00000 0.00000 0.00014 0.00014 1.02856 D21 3.12856 0.00000 0.00000 0.00016 0.00016 3.12872 D22 1.04906 0.00000 0.00000 0.00015 0.00015 1.04922 D23 -3.14027 0.00000 0.00000 0.00013 0.00013 -3.14014 D24 -1.04012 0.00000 0.00000 0.00014 0.00014 -1.03998 D25 -2.96161 0.00000 0.00000 0.00032 0.00032 -2.96129 D26 1.27248 0.00000 0.00000 0.00034 0.00034 1.27282 D27 -0.88127 0.00000 0.00000 0.00034 0.00034 -0.88093 D28 1.83891 0.00000 0.00000 0.00028 0.00028 1.83919 D29 -0.25327 0.00000 0.00000 0.00029 0.00029 -0.25298 D30 -2.34800 0.00000 0.00000 0.00024 0.00024 -2.34776 D31 -0.57057 0.00000 0.00000 0.00032 0.00032 -0.57026 D32 -2.66276 0.00000 0.00000 0.00033 0.00033 -2.66243 D33 1.52570 0.00000 0.00000 0.00028 0.00028 1.52597 D34 2.93372 0.00000 0.00000 0.00002 0.00002 2.93375 D35 -1.20625 0.00000 0.00000 0.00000 0.00000 -1.20626 D36 0.90382 -0.00001 0.00000 -0.00007 -0.00007 0.90374 D37 -1.22466 0.00000 0.00000 0.00001 0.00001 -1.22465 D38 0.91855 0.00000 0.00000 -0.00002 -0.00002 0.91853 D39 3.02863 -0.00001 0.00000 -0.00009 -0.00009 3.02854 D40 0.80301 0.00000 0.00000 0.00003 0.00003 0.80303 D41 2.94622 0.00001 0.00000 0.00000 0.00000 2.94622 D42 -1.22690 0.00000 0.00000 -0.00007 -0.00007 -1.22697 D43 -1.23312 0.00001 0.00000 -0.00003 -0.00003 -1.23316 D44 2.95912 0.00000 0.00000 -0.00011 -0.00011 2.95901 D45 0.89301 0.00000 0.00000 -0.00011 -0.00011 0.89289 D46 0.90719 -0.00001 0.00000 -0.00004 -0.00004 0.90715 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-8.624025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5207 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5215 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5256 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4339 -DE/DX = 0.0 ! ! R8 R(6,7) 1.089 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5061 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1814 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5393 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0924 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4094 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0911 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.39 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.78 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8359 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3957 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4064 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2907 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.0836 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6224 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.4403 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.4662 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.3462 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.5358 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.1838 -DE/DX = 0.0 ! ! A13 A(5,6,7) 112.7234 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.1767 -DE/DX = 0.0 ! ! A15 A(7,6,9) 113.7331 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.8306 -DE/DX = 0.0 ! ! A17 A(6,9,11) 111.2613 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.0357 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.7517 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.0559 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.7584 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.3559 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.155 -DE/DX = 0.0 ! ! A24 A(9,12,21) 108.895 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.8191 -DE/DX = 0.0 ! ! A26 A(13,12,21) 105.8163 -DE/DX = 0.0 ! ! A27 A(14,12,21) 109.6474 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.8461 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.749 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.4863 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.563 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.0247 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0863 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.7284 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.3746 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.6877 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.6947 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.6132 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.3629 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.5477 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.1444 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.1205 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.1266 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.5655 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.4584 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -40.9655 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -179.4056 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -164.1558 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 57.404 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 73.7518 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -64.6884 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 176.2245 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -63.8067 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 56.5229 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -61.045 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 58.9239 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) 179.2534 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 60.1069 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -179.9243 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -59.5947 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -169.6876 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 72.9077 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -50.4932 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 105.362 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -14.5115 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) -134.5306 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -32.6914 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -152.5648 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) 87.416 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 168.0899 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -69.1132 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) 51.7849 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -70.1676 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 52.6293 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 173.5274 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 46.0088 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 168.8057 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -70.2961 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) -70.6528 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) 169.5451 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) 51.1654 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) 51.9782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175595 -1.122079 -0.703515 2 1 0 1.617674 -2.056847 -0.651969 3 1 0 2.335963 -0.866532 -1.750611 4 1 0 3.146741 -1.265758 -0.231966 5 6 0 1.412976 -0.010267 -0.000184 6 6 0 0.078247 0.213012 -0.695652 7 1 0 0.156945 0.169608 -1.780934 8 1 0 -0.685160 -0.876212 -0.448459 9 6 0 -0.866135 1.275705 -0.198371 10 1 0 -0.863094 2.141271 -0.865376 11 1 0 -0.583732 1.621560 0.796368 12 6 0 -2.307180 0.740507 -0.117816 13 1 0 -2.953891 1.423660 0.431110 14 1 0 -2.717730 0.562038 -1.114284 15 6 0 1.248074 -0.332242 1.481915 16 1 0 0.761553 0.481154 2.022413 17 1 0 0.640614 -1.226668 1.617390 18 1 0 2.227650 -0.495810 1.929410 19 8 0 2.215101 1.166834 -0.164474 20 1 0 1.862475 1.860155 0.395514 21 8 0 -2.306974 -0.462154 0.616997 22 8 0 -1.691294 -1.428942 -0.169377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089828 0.000000 3 H 1.089694 1.771949 0.000000 4 H 1.089095 1.772081 1.767208 0.000000 5 C 1.520653 2.157595 2.156175 2.153119 0.000000 6 C 2.486242 2.742992 2.715813 3.437648 1.521523 7 H 2.627590 2.892299 2.413012 3.660390 2.186558 8 H 2.882607 2.595836 3.289815 3.857731 2.313653 9 C 3.905977 4.181024 4.153560 4.750088 2.624376 10 H 4.461981 4.880978 4.479340 5.299795 3.249333 11 H 4.170262 4.524881 4.604599 4.828095 2.698925 12 C 4.889534 4.849226 5.177584 5.812348 3.796981 13 H 5.837790 5.846897 6.163396 6.700027 4.616459 14 H 5.191301 5.086062 5.290136 6.205751 4.316421 15 C 2.502047 2.768452 3.452274 2.722825 1.525607 16 H 3.464181 3.785065 4.304735 3.717936 2.180997 17 H 2.784548 2.606499 3.787789 3.114855 2.166269 18 H 2.706883 3.077731 3.700233 2.471658 2.150065 19 O 2.351861 3.314618 2.581670 2.605765 1.433862 20 H 3.193686 4.062026 3.502124 3.437208 1.963951 21 O 4.719393 4.422238 5.227424 5.577592 3.797782 22 O 3.915648 3.402416 4.362959 4.841191 3.417274 6 7 8 9 10 6 C 0.000000 7 H 1.088997 0.000000 8 H 1.352887 1.891658 0.000000 9 C 1.506141 2.185097 2.173946 0.000000 10 H 2.152466 2.401287 3.051341 1.092753 0.000000 11 H 2.156002 3.049468 2.792623 1.090354 1.763388 12 C 2.510459 3.027177 2.313882 1.539330 2.146246 13 H 3.453856 4.017847 3.348163 2.185604 2.562670 14 H 2.848606 2.976942 2.577445 2.185548 2.448593 15 C 2.531322 3.476866 2.785613 3.143045 4.010619 16 H 2.815437 3.863685 3.168696 2.865757 3.706048 17 H 2.781923 3.705689 2.479563 3.439353 4.446153 18 H 3.466022 4.300843 3.779343 4.151773 4.931300 19 O 2.399599 2.800608 3.558961 3.083345 3.303948 20 H 2.662179 3.240943 3.832812 2.852998 3.016222 21 O 2.805026 3.495725 1.984167 2.400208 3.325664 22 O 2.470678 2.927194 1.181398 2.827869 3.730516 11 12 13 14 15 11 H 0.000000 12 C 2.140621 0.000000 13 H 2.406290 1.089153 0.000000 14 H 3.054034 1.092406 1.785051 0.000000 15 C 2.764567 4.043483 4.673745 4.823648 0.000000 16 H 2.147907 3.750329 4.150312 4.685171 1.091079 17 H 3.207102 3.945910 4.620819 4.684014 1.089660 18 H 3.697419 5.126821 5.725176 5.902533 1.089301 19 O 2.993904 4.542572 5.209526 5.059717 2.427543 20 H 2.490290 4.347775 4.836237 4.994285 2.522769 21 O 2.709908 1.409377 2.002337 2.053053 3.661055 22 O 3.385988 2.255767 3.176803 2.431136 3.545334 16 17 18 19 20 16 H 0.000000 17 H 1.759354 0.000000 18 H 1.764241 1.774879 0.000000 19 O 2.713933 3.373856 2.673741 0.000000 20 H 2.400099 3.537571 2.834918 0.958450 0.000000 21 O 3.504410 3.205237 4.720845 4.869647 4.777707 22 O 3.803797 2.944698 4.542440 4.690203 4.875094 21 22 21 O 0.000000 22 O 1.390009 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 2.179476 -1.077987 -0.734656 2 1 0 1.624784 -2.016033 -0.745174 3 1 0 2.360227 -0.765767 -1.762897 4 1 0 3.141340 -1.243662 -0.251440 5 6 0 1.397593 -0.008308 0.011556 6 6 0 0.076482 0.247721 -0.698477 7 1 0 0.177699 0.263217 -1.782649 8 1 0 -0.686991 -0.855799 -0.526272 9 6 0 -0.882664 1.278867 -0.164399 10 1 0 -0.869749 2.179175 -0.783582 11 1 0 -0.622344 1.571472 0.853191 12 6 0 -2.322663 0.735292 -0.142790 13 1 0 -2.983576 1.385660 0.428585 14 1 0 -2.711812 0.609493 -1.155751 15 6 0 1.203649 -0.410353 1.470399 16 1 0 0.702485 0.371057 2.043711 17 1 0 0.597521 -1.312810 1.544814 18 1 0 2.174525 -0.594561 1.928705 19 8 0 2.197676 1.178616 -0.072344 20 1 0 1.830510 1.839523 0.516739 21 8 0 -2.332225 -0.505267 0.525989 22 8 0 -1.696184 -1.426143 -0.298367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6789154 1.0238002 0.9166752 ********************************************************************** 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 -- -19.32526 -19.30996 -19.26062 -10.35717 -10.35050 Alpha occ. eigenvalues -- -10.31119 -10.30793 -10.27958 -10.27579 -1.25150 Alpha occ. eigenvalues -- -1.13769 -0.99586 -0.92683 -0.87411 -0.79948 Alpha occ. eigenvalues -- -0.77734 -0.72083 -0.67745 -0.62978 -0.61111 Alpha occ. eigenvalues -- -0.58739 -0.56419 -0.55347 -0.53253 -0.51138 Alpha occ. eigenvalues -- -0.50630 -0.48722 -0.47722 -0.47121 -0.46682 Alpha occ. eigenvalues -- -0.44818 -0.44027 -0.42546 -0.41161 -0.37877 Alpha occ. eigenvalues -- -0.35428 -0.30427 Alpha virt. eigenvalues -- 0.02528 0.03447 0.03577 0.04194 0.04996 Alpha virt. eigenvalues -- 0.05318 0.05761 0.05980 0.06857 0.07292 Alpha virt. eigenvalues -- 0.07640 0.08374 0.08521 0.09870 0.10343 Alpha virt. eigenvalues -- 0.10940 0.11117 0.11518 0.11832 0.12423 Alpha virt. eigenvalues -- 0.12756 0.12884 0.13775 0.13922 0.14225 Alpha virt. eigenvalues -- 0.14551 0.15147 0.15275 0.15601 0.16362 Alpha virt. eigenvalues -- 0.17080 0.17466 0.18005 0.18129 0.19472 Alpha virt. eigenvalues -- 0.19837 0.20146 0.20809 0.20905 0.21619 Alpha virt. eigenvalues -- 0.22518 0.22975 0.23231 0.23436 0.23790 Alpha virt. eigenvalues -- 0.24244 0.24937 0.25335 0.25723 0.26320 Alpha virt. eigenvalues -- 0.26570 0.27289 0.27703 0.28555 0.28962 Alpha virt. eigenvalues -- 0.29204 0.29534 0.30154 0.30520 0.30737 Alpha virt. eigenvalues -- 0.31428 0.32057 0.32350 0.32751 0.33506 Alpha virt. eigenvalues -- 0.33626 0.34225 0.34743 0.34912 0.35727 Alpha virt. eigenvalues -- 0.36074 0.36541 0.37103 0.37567 0.38337 Alpha virt. eigenvalues -- 0.38836 0.39182 0.39455 0.39777 0.40032 Alpha virt. eigenvalues -- 0.40764 0.41360 0.41624 0.41878 0.42154 Alpha virt. eigenvalues -- 0.42627 0.42990 0.43382 0.44072 0.44451 Alpha virt. eigenvalues -- 0.45029 0.45449 0.46017 0.46374 0.46968 Alpha virt. eigenvalues -- 0.47725 0.48136 0.48427 0.48693 0.49392 Alpha virt. eigenvalues -- 0.49659 0.50186 0.51031 0.51164 0.51791 Alpha virt. eigenvalues -- 0.52119 0.52857 0.53493 0.53948 0.54090 Alpha virt. eigenvalues -- 0.54695 0.54847 0.55449 0.55562 0.55899 Alpha virt. eigenvalues -- 0.57011 0.57400 0.58236 0.58627 0.58989 Alpha virt. eigenvalues -- 0.59042 0.59545 0.60653 0.61179 0.61415 Alpha virt. eigenvalues -- 0.61875 0.62814 0.63017 0.63554 0.64630 Alpha virt. eigenvalues -- 0.65618 0.65845 0.67102 0.67508 0.68205 Alpha virt. eigenvalues -- 0.68623 0.69443 0.69663 0.71159 0.72097 Alpha virt. eigenvalues -- 0.72916 0.73352 0.73874 0.74506 0.75095 Alpha virt. eigenvalues -- 0.75551 0.76924 0.77277 0.77413 0.77984 Alpha virt. eigenvalues -- 0.79270 0.79658 0.80655 0.81045 0.81882 Alpha virt. eigenvalues -- 0.82440 0.83132 0.83190 0.83987 0.84541 Alpha virt. eigenvalues -- 0.85286 0.85620 0.86197 0.86820 0.87306 Alpha virt. eigenvalues -- 0.88086 0.89026 0.89869 0.90383 0.90577 Alpha virt. eigenvalues -- 0.91537 0.91979 0.92580 0.93245 0.94032 Alpha virt. eigenvalues -- 0.94661 0.94811 0.95207 0.96034 0.96302 Alpha virt. eigenvalues -- 0.96652 0.97546 0.97633 0.98663 0.99583 Alpha virt. eigenvalues -- 1.00037 1.00572 1.00944 1.01940 1.02278 Alpha virt. eigenvalues -- 1.02483 1.02981 1.03956 1.04405 1.05180 Alpha virt. eigenvalues -- 1.05769 1.06676 1.07106 1.07423 1.08075 Alpha virt. eigenvalues -- 1.08317 1.09733 1.10154 1.10555 1.11777 Alpha virt. eigenvalues -- 1.12190 1.12773 1.13723 1.14237 1.14345 Alpha virt. eigenvalues -- 1.15146 1.15673 1.16209 1.17212 1.18036 Alpha virt. eigenvalues -- 1.18651 1.18926 1.19560 1.20621 1.21562 Alpha virt. eigenvalues -- 1.22354 1.22958 1.23427 1.24175 1.24583 Alpha virt. eigenvalues -- 1.26186 1.26991 1.27653 1.28266 1.29460 Alpha virt. eigenvalues -- 1.29621 1.30107 1.31101 1.31536 1.31623 Alpha virt. eigenvalues -- 1.33116 1.33248 1.33849 1.34924 1.35830 Alpha virt. eigenvalues -- 1.36875 1.37262 1.37708 1.38684 1.39556 Alpha virt. eigenvalues -- 1.40719 1.41957 1.42824 1.43347 1.43833 Alpha virt. eigenvalues -- 1.44925 1.45193 1.45671 1.46029 1.46503 Alpha virt. eigenvalues -- 1.47841 1.49175 1.50076 1.50288 1.50588 Alpha virt. eigenvalues -- 1.51502 1.51578 1.52639 1.53318 1.54081 Alpha virt. eigenvalues -- 1.54510 1.54979 1.56004 1.56909 1.57255 Alpha virt. eigenvalues -- 1.58235 1.58473 1.59978 1.60364 1.60846 Alpha virt. eigenvalues -- 1.61717 1.61953 1.62726 1.63349 1.63725 Alpha virt. eigenvalues -- 1.64780 1.65095 1.65739 1.66453 1.66946 Alpha virt. eigenvalues -- 1.67359 1.68516 1.68998 1.69864 1.70888 Alpha virt. eigenvalues -- 1.71501 1.71824 1.72518 1.73401 1.73997 Alpha virt. eigenvalues -- 1.74485 1.75376 1.75766 1.76961 1.78101 Alpha virt. eigenvalues -- 1.78778 1.79277 1.79975 1.81142 1.81428 Alpha virt. eigenvalues -- 1.81723 1.82669 1.83948 1.84330 1.84983 Alpha virt. eigenvalues -- 1.85872 1.86205 1.87162 1.88342 1.88495 Alpha virt. eigenvalues -- 1.89766 1.90465 1.91197 1.92673 1.92895 Alpha virt. eigenvalues -- 1.94875 1.95445 1.96702 1.97760 1.98246 Alpha virt. eigenvalues -- 1.99076 2.01292 2.01863 2.02599 2.03248 Alpha virt. eigenvalues -- 2.03964 2.04625 2.04958 2.05968 2.07056 Alpha virt. eigenvalues -- 2.07863 2.09140 2.09471 2.11241 2.11755 Alpha virt. eigenvalues -- 2.12479 2.13248 2.15640 2.16253 2.17815 Alpha virt. eigenvalues -- 2.18946 2.19951 2.20911 2.21435 2.22429 Alpha virt. eigenvalues -- 2.23656 2.24472 2.26067 2.26519 2.27191 Alpha virt. eigenvalues -- 2.27854 2.30218 2.30794 2.31967 2.32494 Alpha virt. eigenvalues -- 2.34698 2.35149 2.36110 2.36329 2.40062 Alpha virt. eigenvalues -- 2.40390 2.41658 2.42399 2.43588 2.44771 Alpha virt. eigenvalues -- 2.45806 2.46988 2.49398 2.49916 2.52165 Alpha virt. eigenvalues -- 2.54249 2.54770 2.57083 2.57861 2.58098 Alpha virt. eigenvalues -- 2.60290 2.63067 2.64450 2.65182 2.66434 Alpha virt. eigenvalues -- 2.70013 2.70366 2.70989 2.76270 2.77720 Alpha virt. eigenvalues -- 2.78926 2.79690 2.80641 2.83186 2.85954 Alpha virt. eigenvalues -- 2.88091 2.88680 2.89350 2.91448 2.93597 Alpha virt. eigenvalues -- 2.94281 2.95866 2.97517 2.99777 3.03190 Alpha virt. eigenvalues -- 3.05722 3.06630 3.07660 3.08883 3.11062 Alpha virt. eigenvalues -- 3.13852 3.14742 3.17254 3.20365 3.20957 Alpha virt. eigenvalues -- 3.23440 3.26432 3.27742 3.29837 3.30851 Alpha virt. eigenvalues -- 3.31598 3.32260 3.34402 3.34569 3.37359 Alpha virt. eigenvalues -- 3.39098 3.39253 3.39653 3.43547 3.45621 Alpha virt. eigenvalues -- 3.46182 3.46893 3.47891 3.48726 3.49862 Alpha virt. eigenvalues -- 3.50464 3.51298 3.53075 3.54543 3.54860 Alpha virt. eigenvalues -- 3.55768 3.56326 3.57898 3.59060 3.59441 Alpha virt. eigenvalues -- 3.60874 3.62040 3.64361 3.65161 3.66529 Alpha virt. eigenvalues -- 3.67275 3.67869 3.68752 3.70069 3.70591 Alpha virt. eigenvalues -- 3.71745 3.73189 3.73742 3.75007 3.76856 Alpha virt. eigenvalues -- 3.77434 3.77935 3.79502 3.80383 3.80794 Alpha virt. eigenvalues -- 3.81532 3.83318 3.84054 3.85315 3.86631 Alpha virt. eigenvalues -- 3.88590 3.89797 3.90465 3.91386 3.91889 Alpha virt. eigenvalues -- 3.93271 3.94989 3.95318 3.96981 3.97622 Alpha virt. eigenvalues -- 3.98967 4.00361 4.02867 4.03986 4.05082 Alpha virt. eigenvalues -- 4.05408 4.06174 4.07135 4.08458 4.09612 Alpha virt. eigenvalues -- 4.10287 4.12218 4.12628 4.13487 4.14582 Alpha virt. eigenvalues -- 4.15095 4.18364 4.19741 4.20938 4.21785 Alpha virt. eigenvalues -- 4.22247 4.24673 4.25432 4.27172 4.27409 Alpha virt. eigenvalues -- 4.28380 4.29776 4.30438 4.31891 4.33168 Alpha virt. eigenvalues -- 4.34444 4.35405 4.37440 4.38507 4.40376 Alpha virt. eigenvalues -- 4.41882 4.43184 4.45799 4.46316 4.47245 Alpha virt. eigenvalues -- 4.48259 4.50297 4.51228 4.53107 4.54565 Alpha virt. eigenvalues -- 4.55175 4.55773 4.59287 4.59643 4.60729 Alpha virt. eigenvalues -- 4.63320 4.63887 4.64842 4.66205 4.68294 Alpha virt. eigenvalues -- 4.69487 4.70708 4.70930 4.72289 4.74790 Alpha virt. eigenvalues -- 4.74970 4.75754 4.78384 4.80309 4.81705 Alpha virt. eigenvalues -- 4.82597 4.84505 4.85238 4.87457 4.89387 Alpha virt. eigenvalues -- 4.90327 4.93070 4.94716 4.95184 4.95498 Alpha virt. eigenvalues -- 4.96785 5.00087 5.00856 5.02410 5.02828 Alpha virt. eigenvalues -- 5.05191 5.05956 5.06668 5.07428 5.09954 Alpha virt. eigenvalues -- 5.12272 5.12557 5.12762 5.15694 5.16017 Alpha virt. eigenvalues -- 5.17143 5.18461 5.20542 5.22269 5.22771 Alpha virt. eigenvalues -- 5.25168 5.25769 5.27503 5.28972 5.30083 Alpha virt. eigenvalues -- 5.30460 5.32333 5.33073 5.35109 5.36843 Alpha virt. eigenvalues -- 5.38438 5.39121 5.39844 5.42722 5.45252 Alpha virt. eigenvalues -- 5.47003 5.48781 5.51265 5.52696 5.53755 Alpha virt. eigenvalues -- 5.57020 5.59876 5.61729 5.61993 5.64018 Alpha virt. eigenvalues -- 5.67208 5.71063 5.73580 5.78060 5.79940 Alpha virt. eigenvalues -- 5.82520 5.84193 5.85295 5.85889 5.90124 Alpha virt. eigenvalues -- 5.91161 5.93303 5.94141 5.98967 6.02739 Alpha virt. eigenvalues -- 6.03403 6.05206 6.08268 6.10707 6.14084 Alpha virt. eigenvalues -- 6.15745 6.18361 6.29626 6.30971 6.40421 Alpha virt. eigenvalues -- 6.43890 6.47048 6.50324 6.52920 6.57945 Alpha virt. eigenvalues -- 6.59091 6.62690 6.65297 6.67130 6.68062 Alpha virt. eigenvalues -- 6.69292 6.71096 6.74154 6.74437 6.77288 Alpha virt. eigenvalues -- 6.79110 6.81246 6.90310 6.98417 7.00137 Alpha virt. eigenvalues -- 7.03854 7.05601 7.05802 7.07405 7.13000 Alpha virt. eigenvalues -- 7.15904 7.16891 7.23970 7.25204 7.35160 Alpha virt. eigenvalues -- 7.37927 7.40683 7.50516 7.52846 7.59759 Alpha virt. eigenvalues -- 7.67857 7.81333 7.95319 7.98358 8.06383 Alpha virt. eigenvalues -- 8.35792 8.42535 14.36808 14.71677 16.74520 Alpha virt. eigenvalues -- 17.37375 17.84411 18.16570 18.24513 18.67688 Alpha virt. eigenvalues -- 19.55653 Beta occ. eigenvalues -- -19.32315 -19.29944 -19.25934 -10.35738 -10.35000 Beta occ. eigenvalues -- -10.30805 -10.30385 -10.27954 -10.27577 -1.23863 Beta occ. eigenvalues -- -1.13446 -0.97725 -0.91682 -0.87121 -0.79893 Beta occ. eigenvalues -- -0.76603 -0.71393 -0.66922 -0.61731 -0.60519 Beta occ. eigenvalues -- -0.58286 -0.55715 -0.54966 -0.52955 -0.50495 Beta occ. eigenvalues -- -0.49655 -0.47267 -0.46684 -0.46640 -0.45955 Beta occ. eigenvalues -- -0.44563 -0.43634 -0.41186 -0.40158 -0.37104 Beta occ. eigenvalues -- -0.33667 Beta virt. eigenvalues -- -0.04501 0.02708 0.03538 0.03613 0.04297 Beta virt. eigenvalues -- 0.05047 0.05410 0.05860 0.06085 0.06909 Beta virt. eigenvalues -- 0.07337 0.07705 0.08482 0.08729 0.10037 Beta virt. eigenvalues -- 0.10443 0.11045 0.11227 0.11562 0.11988 Beta virt. eigenvalues -- 0.12509 0.12837 0.12937 0.13941 0.14043 Beta virt. eigenvalues -- 0.14360 0.14753 0.15317 0.15434 0.15725 Beta virt. eigenvalues -- 0.16513 0.17131 0.17597 0.18132 0.18189 Beta virt. eigenvalues -- 0.19599 0.19967 0.20250 0.20953 0.21080 Beta virt. eigenvalues -- 0.21723 0.22682 0.23187 0.23525 0.23561 Beta virt. eigenvalues -- 0.23996 0.24419 0.25123 0.25526 0.25859 Beta virt. eigenvalues -- 0.26414 0.26741 0.27375 0.27952 0.28721 Beta virt. eigenvalues -- 0.29092 0.29308 0.29647 0.30261 0.30720 Beta virt. eigenvalues -- 0.30940 0.31579 0.32181 0.32466 0.32881 Beta virt. eigenvalues -- 0.33661 0.34010 0.34300 0.34841 0.35073 Beta virt. eigenvalues -- 0.35838 0.36168 0.36594 0.37211 0.37618 Beta virt. eigenvalues -- 0.38593 0.39020 0.39278 0.39559 0.39903 Beta virt. eigenvalues -- 0.40129 0.40896 0.41457 0.41781 0.42022 Beta virt. eigenvalues -- 0.42328 0.42773 0.43075 0.43929 0.44205 Beta virt. eigenvalues -- 0.44555 0.45147 0.45750 0.46145 0.46616 Beta virt. eigenvalues -- 0.47095 0.47913 0.48230 0.48567 0.48791 Beta virt. eigenvalues -- 0.49509 0.49754 0.50281 0.51107 0.51286 Beta virt. eigenvalues -- 0.51970 0.52226 0.52930 0.53664 0.54005 Beta virt. eigenvalues -- 0.54275 0.54767 0.54916 0.55543 0.55813 Beta virt. eigenvalues -- 0.56059 0.57121 0.57568 0.58352 0.58696 Beta virt. eigenvalues -- 0.59102 0.59150 0.59714 0.60971 0.61277 Beta virt. eigenvalues -- 0.61514 0.62000 0.62858 0.63153 0.63649 Beta virt. eigenvalues -- 0.64706 0.65716 0.65949 0.67225 0.67688 Beta virt. eigenvalues -- 0.68357 0.68711 0.69516 0.69756 0.71227 Beta virt. eigenvalues -- 0.72169 0.73047 0.73432 0.74113 0.74596 Beta virt. eigenvalues -- 0.75168 0.75724 0.76964 0.77359 0.77482 Beta virt. eigenvalues -- 0.78110 0.79326 0.79803 0.80729 0.81112 Beta virt. eigenvalues -- 0.82030 0.82585 0.83211 0.83286 0.84058 Beta virt. eigenvalues -- 0.84610 0.85366 0.85745 0.86269 0.86900 Beta virt. eigenvalues -- 0.87359 0.88178 0.89118 0.89941 0.90496 Beta virt. eigenvalues -- 0.90648 0.91641 0.92076 0.92650 0.93316 Beta virt. eigenvalues -- 0.94126 0.94743 0.94931 0.95304 0.96155 Beta virt. eigenvalues -- 0.96453 0.96756 0.97664 0.97796 0.98719 Beta virt. eigenvalues -- 0.99650 1.00108 1.00654 1.01045 1.02034 Beta virt. eigenvalues -- 1.02328 1.02679 1.03115 1.04066 1.04714 Beta virt. eigenvalues -- 1.05294 1.05869 1.06784 1.07187 1.07567 Beta virt. eigenvalues -- 1.08168 1.08355 1.09827 1.10234 1.10654 Beta virt. eigenvalues -- 1.11884 1.12248 1.12860 1.13838 1.14359 Beta virt. eigenvalues -- 1.14453 1.15282 1.15783 1.16296 1.17273 Beta virt. eigenvalues -- 1.18120 1.18754 1.18976 1.19658 1.20740 Beta virt. eigenvalues -- 1.21600 1.22393 1.23024 1.23515 1.24243 Beta virt. eigenvalues -- 1.24670 1.26270 1.27043 1.27740 1.28303 Beta virt. eigenvalues -- 1.29527 1.29644 1.30194 1.31228 1.31618 Beta virt. eigenvalues -- 1.31683 1.33259 1.33346 1.33957 1.34976 Beta virt. eigenvalues -- 1.35909 1.36986 1.37463 1.37817 1.38768 Beta virt. eigenvalues -- 1.39635 1.40795 1.42015 1.42886 1.43474 Beta virt. eigenvalues -- 1.43899 1.44986 1.45280 1.45755 1.46097 Beta virt. eigenvalues -- 1.46579 1.47879 1.49237 1.50145 1.50441 Beta virt. eigenvalues -- 1.50646 1.51607 1.51672 1.52720 1.53431 Beta virt. eigenvalues -- 1.54152 1.54605 1.55148 1.56112 1.57016 Beta virt. eigenvalues -- 1.57345 1.58324 1.58672 1.60074 1.60457 Beta virt. eigenvalues -- 1.60970 1.61777 1.62094 1.62862 1.63443 Beta virt. eigenvalues -- 1.63856 1.64927 1.65163 1.65881 1.66622 Beta virt. eigenvalues -- 1.67110 1.67451 1.68698 1.69108 1.69988 Beta virt. eigenvalues -- 1.71089 1.71776 1.72143 1.72630 1.73471 Beta virt. eigenvalues -- 1.74185 1.74652 1.75444 1.76007 1.77089 Beta virt. eigenvalues -- 1.78316 1.78893 1.79458 1.80166 1.81237 Beta virt. eigenvalues -- 1.81524 1.81874 1.82778 1.84154 1.84583 Beta virt. eigenvalues -- 1.85099 1.86052 1.86384 1.87353 1.88462 Beta virt. eigenvalues -- 1.88633 1.89870 1.90648 1.91290 1.92862 Beta virt. eigenvalues -- 1.93135 1.95074 1.95588 1.96796 1.97917 Beta virt. eigenvalues -- 1.98430 1.99300 2.01490 2.02101 2.02772 Beta virt. eigenvalues -- 2.03374 2.04136 2.04832 2.05054 2.06091 Beta virt. eigenvalues -- 2.07236 2.07961 2.09272 2.09783 2.11323 Beta virt. eigenvalues -- 2.11858 2.12672 2.13471 2.15840 2.16497 Beta virt. eigenvalues -- 2.18002 2.19138 2.20158 2.21219 2.21611 Beta virt. eigenvalues -- 2.22542 2.23902 2.24619 2.26253 2.26700 Beta virt. eigenvalues -- 2.27400 2.28207 2.30372 2.31000 2.32091 Beta virt. eigenvalues -- 2.32720 2.34966 2.35453 2.36260 2.36622 Beta virt. eigenvalues -- 2.40251 2.40588 2.41875 2.42639 2.43815 Beta virt. eigenvalues -- 2.45053 2.45940 2.47415 2.49897 2.50169 Beta virt. eigenvalues -- 2.52520 2.54582 2.55010 2.57406 2.58243 Beta virt. eigenvalues -- 2.58459 2.60742 2.63237 2.64591 2.65374 Beta virt. eigenvalues -- 2.66642 2.70217 2.70660 2.71166 2.76576 Beta virt. eigenvalues -- 2.78010 2.79198 2.79902 2.80858 2.83390 Beta virt. eigenvalues -- 2.86178 2.88305 2.88908 2.89627 2.91964 Beta virt. eigenvalues -- 2.93984 2.94572 2.96143 2.97816 3.00113 Beta virt. eigenvalues -- 3.03386 3.05979 3.07044 3.07871 3.09097 Beta virt. eigenvalues -- 3.11334 3.14050 3.15140 3.17607 3.20716 Beta virt. eigenvalues -- 3.21348 3.23770 3.26828 3.27936 3.30300 Beta virt. eigenvalues -- 3.31272 3.31749 3.32495 3.34523 3.34715 Beta virt. eigenvalues -- 3.37599 3.39373 3.39604 3.39828 3.43753 Beta virt. eigenvalues -- 3.45724 3.46412 3.47068 3.48436 3.48855 Beta virt. eigenvalues -- 3.50030 3.50936 3.51468 3.53201 3.54820 Beta virt. eigenvalues -- 3.55298 3.56009 3.56468 3.58081 3.59424 Beta virt. eigenvalues -- 3.59616 3.61042 3.62408 3.64659 3.65304 Beta virt. eigenvalues -- 3.66768 3.67466 3.68312 3.68907 3.70289 Beta virt. eigenvalues -- 3.70791 3.71981 3.73469 3.73920 3.75315 Beta virt. eigenvalues -- 3.77003 3.77730 3.78138 3.79706 3.80539 Beta virt. eigenvalues -- 3.81123 3.81690 3.83600 3.84347 3.85534 Beta virt. eigenvalues -- 3.86929 3.88875 3.90236 3.90856 3.91640 Beta virt. eigenvalues -- 3.92115 3.93479 3.95065 3.95542 3.97218 Beta virt. eigenvalues -- 3.97959 3.99445 4.00684 4.03319 4.04332 Beta virt. eigenvalues -- 4.05483 4.05709 4.06433 4.07217 4.08672 Beta virt. eigenvalues -- 4.09768 4.10562 4.12433 4.12755 4.13720 Beta virt. eigenvalues -- 4.14768 4.15389 4.19028 4.20052 4.21160 Beta virt. eigenvalues -- 4.22063 4.22372 4.25013 4.25612 4.27471 Beta virt. eigenvalues -- 4.27706 4.28641 4.30230 4.30810 4.32163 Beta virt. eigenvalues -- 4.33454 4.34632 4.35495 4.37665 4.38757 Beta virt. eigenvalues -- 4.40596 4.42172 4.43335 4.45986 4.46370 Beta virt. eigenvalues -- 4.47488 4.48495 4.50481 4.51432 4.53372 Beta virt. eigenvalues -- 4.54684 4.55351 4.55944 4.59446 4.59891 Beta virt. eigenvalues -- 4.61006 4.63452 4.64234 4.65012 4.66339 Beta virt. eigenvalues -- 4.68391 4.69748 4.70904 4.71031 4.72420 Beta virt. eigenvalues -- 4.75086 4.75249 4.75900 4.78546 4.80557 Beta virt. eigenvalues -- 4.81861 4.82709 4.84713 4.85434 4.87896 Beta virt. eigenvalues -- 4.89673 4.90616 4.93316 4.94823 4.95258 Beta virt. eigenvalues -- 4.95749 4.97099 5.00263 5.01032 5.02644 Beta virt. eigenvalues -- 5.03045 5.05525 5.06090 5.06839 5.07707 Beta virt. eigenvalues -- 5.10172 5.12498 5.12807 5.12842 5.15837 Beta virt. eigenvalues -- 5.16236 5.17222 5.18651 5.20707 5.22486 Beta virt. eigenvalues -- 5.23015 5.25347 5.25928 5.27717 5.29300 Beta virt. eigenvalues -- 5.30219 5.30686 5.32457 5.33293 5.35269 Beta virt. eigenvalues -- 5.36929 5.38592 5.39301 5.39922 5.42857 Beta virt. eigenvalues -- 5.45486 5.47162 5.49020 5.51364 5.52855 Beta virt. eigenvalues -- 5.54033 5.57206 5.60054 5.61903 5.62377 Beta virt. eigenvalues -- 5.64159 5.67641 5.71448 5.73892 5.78238 Beta virt. eigenvalues -- 5.80237 5.83191 5.84509 5.85650 5.86383 Beta virt. eigenvalues -- 5.90639 5.91394 5.93470 5.94415 5.99084 Beta virt. eigenvalues -- 6.02881 6.03628 6.05445 6.08415 6.10805 Beta virt. eigenvalues -- 6.14294 6.15895 6.18716 6.30016 6.31636 Beta virt. eigenvalues -- 6.41570 6.44955 6.47301 6.50834 6.53231 Beta virt. eigenvalues -- 6.58374 6.59224 6.62925 6.65562 6.67548 Beta virt. eigenvalues -- 6.68518 6.69887 6.71544 6.74681 6.75667 Beta virt. eigenvalues -- 6.77566 6.79494 6.81776 6.92241 6.99024 Beta virt. eigenvalues -- 7.01070 7.05062 7.05837 7.06315 7.08152 Beta virt. eigenvalues -- 7.14552 7.16835 7.17368 7.24378 7.27426 Beta virt. eigenvalues -- 7.36081 7.38691 7.42097 7.51996 7.53759 Beta virt. eigenvalues -- 7.61354 7.68140 7.82778 7.95508 8.00256 Beta virt. eigenvalues -- 8.08299 8.36012 8.43065 14.38122 14.71996 Beta virt. eigenvalues -- 16.74744 17.37459 17.84548 18.16743 18.24691 Beta virt. eigenvalues -- 18.67880 19.56082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.146198 0.460989 0.466591 0.433019 -0.879718 0.059908 2 H 0.460989 0.368936 0.010137 -0.015478 -0.093819 -0.007080 3 H 0.466591 0.010137 0.382601 -0.003394 -0.041838 -0.031371 4 H 0.433019 -0.015478 -0.003394 0.425684 -0.058698 -0.000832 5 C -0.879718 -0.093819 -0.041838 -0.058698 6.201001 -0.281842 6 C 0.059908 -0.007080 -0.031371 -0.000832 -0.281842 7.317107 7 H -0.104053 -0.004421 -0.040815 0.002921 -0.186126 0.175201 8 H -0.014411 -0.011425 0.010319 0.001304 0.128019 -0.033663 9 C -0.022405 0.008137 0.007483 -0.009234 0.108330 -0.490561 10 H 0.012737 0.001178 0.001152 -0.000003 -0.014498 -0.030045 11 H -0.006385 0.000754 0.000335 -0.002515 -0.002109 -0.054974 12 C -0.004250 -0.000251 -0.000468 0.001662 -0.022117 0.098834 13 H 0.000365 -0.000182 -0.000051 0.000113 -0.012471 0.024657 14 H -0.003025 -0.000241 0.000044 -0.000005 0.020633 -0.036343 15 C -0.115067 -0.022497 -0.001613 -0.014061 -0.168959 -0.077075 16 H 0.030849 -0.000402 0.002139 0.003993 -0.061952 -0.068892 17 H -0.051276 -0.003023 -0.003217 -0.004877 0.052295 -0.019112 18 H -0.021799 -0.000347 -0.003216 -0.007797 -0.089813 0.014019 19 O 0.021706 0.000236 0.026129 0.007558 -0.703050 0.171411 20 H -0.040630 0.000419 -0.006198 -0.003354 0.022788 0.020607 21 O 0.009800 0.000990 -0.000222 0.000288 -0.038903 0.077851 22 O -0.006465 0.004860 0.000550 0.001176 0.011534 -0.177457 7 8 9 10 11 12 1 C -0.104053 -0.014411 -0.022405 0.012737 -0.006385 -0.004250 2 H -0.004421 -0.011425 0.008137 0.001178 0.000754 -0.000251 3 H -0.040815 0.010319 0.007483 0.001152 0.000335 -0.000468 4 H 0.002921 0.001304 -0.009234 -0.000003 -0.002515 0.001662 5 C -0.186126 0.128019 0.108330 -0.014498 -0.002109 -0.022117 6 C 0.175201 -0.033663 -0.490561 -0.030045 -0.054974 0.098834 7 H 1.126381 -0.322958 -0.227219 -0.059817 0.021752 0.020342 8 H -0.322958 0.889505 0.062566 0.031246 -0.057578 -0.105156 9 C -0.227219 0.062566 6.323092 0.517604 0.426958 -0.115389 10 H -0.059817 0.031246 0.517604 0.514236 -0.056667 -0.115741 11 H 0.021752 -0.057578 0.426958 -0.056667 0.460687 0.029550 12 C 0.020342 -0.105156 -0.115389 -0.115741 0.029550 5.737908 13 H -0.003929 0.021497 -0.048899 0.011855 -0.032864 0.363934 14 H -0.002970 -0.015936 0.017124 -0.023836 0.017037 0.420179 15 C 0.051607 -0.044607 -0.032800 -0.009947 0.022419 0.008015 16 H 0.005993 -0.001656 -0.011895 0.000426 -0.009482 -0.001034 17 H 0.019121 -0.050512 0.007940 -0.000861 0.003245 0.003489 18 H 0.005802 -0.008057 0.000612 -0.001084 0.003528 0.001041 19 O -0.030105 0.030994 0.048693 0.013533 0.001610 -0.011657 20 H 0.014353 -0.017030 -0.016119 -0.009682 -0.003584 0.004697 21 O 0.037130 -0.096878 0.024891 0.000619 -0.001497 -0.065207 22 O -0.083993 -0.025341 0.028511 0.009984 -0.000937 -0.014093 13 14 15 16 17 18 1 C 0.000365 -0.003025 -0.115067 0.030849 -0.051276 -0.021799 2 H -0.000182 -0.000241 -0.022497 -0.000402 -0.003023 -0.000347 3 H -0.000051 0.000044 -0.001613 0.002139 -0.003217 -0.003216 4 H 0.000113 -0.000005 -0.014061 0.003993 -0.004877 -0.007797 5 C -0.012471 0.020633 -0.168959 -0.061952 0.052295 -0.089813 6 C 0.024657 -0.036343 -0.077075 -0.068892 -0.019112 0.014019 7 H -0.003929 -0.002970 0.051607 0.005993 0.019121 0.005802 8 H 0.021497 -0.015936 -0.044607 -0.001656 -0.050512 -0.008057 9 C -0.048899 0.017124 -0.032800 -0.011895 0.007940 0.000612 10 H 0.011855 -0.023836 -0.009947 0.000426 -0.000861 -0.001084 11 H -0.032864 0.017037 0.022419 -0.009482 0.003245 0.003528 12 C 0.363934 0.420179 0.008015 -0.001034 0.003489 0.001041 13 H 0.426585 -0.056623 -0.000847 0.002548 -0.000236 -0.000432 14 H -0.056623 0.451451 -0.000302 -0.001642 -0.000332 0.000224 15 C -0.000847 -0.000302 6.385549 0.379437 0.374349 0.492800 16 H 0.002548 -0.001642 0.379437 0.419824 0.001971 -0.028412 17 H -0.000236 -0.000332 0.374349 0.001971 0.371572 0.002781 18 H -0.000432 0.000224 0.492800 -0.028412 0.002781 0.450317 19 O -0.000246 -0.001106 0.056303 0.005097 -0.002980 -0.001400 20 H 0.000071 0.000568 -0.002733 -0.004852 -0.002803 0.013598 21 O 0.012040 -0.018768 0.012026 0.008536 0.005033 0.001623 22 O 0.000772 -0.008651 0.002149 0.002396 0.020994 -0.001350 19 20 21 22 1 C 0.021706 -0.040630 0.009800 -0.006465 2 H 0.000236 0.000419 0.000990 0.004860 3 H 0.026129 -0.006198 -0.000222 0.000550 4 H 0.007558 -0.003354 0.000288 0.001176 5 C -0.703050 0.022788 -0.038903 0.011534 6 C 0.171411 0.020607 0.077851 -0.177457 7 H -0.030105 0.014353 0.037130 -0.083993 8 H 0.030994 -0.017030 -0.096878 -0.025341 9 C 0.048693 -0.016119 0.024891 0.028511 10 H 0.013533 -0.009682 0.000619 0.009984 11 H 0.001610 -0.003584 -0.001497 -0.000937 12 C -0.011657 0.004697 -0.065207 -0.014093 13 H -0.000246 0.000071 0.012040 0.000772 14 H -0.001106 0.000568 -0.018768 -0.008651 15 C 0.056303 -0.002733 0.012026 0.002149 16 H 0.005097 -0.004852 0.008536 0.002396 17 H -0.002980 -0.002803 0.005033 0.020994 18 H -0.001400 0.013598 0.001623 -0.001350 19 O 9.177779 0.116769 0.002027 0.000414 20 H 0.116769 0.750916 -0.000522 -0.001473 21 O 0.002027 -0.000522 8.718408 -0.263101 22 O 0.000414 -0.001473 -0.263101 9.009809 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010602 0.001736 -0.004341 0.002049 -0.016554 0.023578 2 H 0.001736 0.002040 -0.001102 -0.000544 -0.005982 0.005221 3 H -0.004341 -0.001102 0.001244 -0.000344 0.007449 -0.002930 4 H 0.002049 -0.000544 -0.000344 0.004552 0.002017 -0.001972 5 C -0.016554 -0.005982 0.007449 0.002017 0.100920 -0.079468 6 C 0.023578 0.005221 -0.002930 -0.001972 -0.079468 0.863126 7 H 0.008847 0.001806 -0.002511 -0.000311 -0.029167 0.080695 8 H -0.009486 -0.002716 0.002197 -0.000762 0.022370 -0.104559 9 C -0.002731 -0.000069 -0.000209 0.000058 0.009346 -0.098358 10 H 0.001017 0.000158 -0.000136 0.000062 -0.007402 -0.003980 11 H 0.000309 0.000051 -0.000016 0.000019 0.000086 -0.005281 12 C 0.001241 0.000457 -0.000190 -0.000088 -0.003632 0.037275 13 H -0.000322 -0.000072 0.000031 -0.000014 0.001431 -0.002931 14 H -0.000206 -0.000053 0.000010 -0.000017 0.001331 -0.011250 15 C -0.004148 -0.000100 0.000329 -0.002255 0.003327 0.005921 16 H -0.001589 -0.000354 0.000180 0.000186 0.003494 -0.003269 17 H 0.002158 0.000708 -0.000328 0.000020 -0.006912 0.012450 18 H 0.000544 0.000496 -0.000175 -0.001504 -0.010763 0.005320 19 O 0.001109 0.000570 -0.000018 -0.001149 -0.019535 -0.012429 20 H 0.000706 0.000170 -0.000336 0.000011 -0.008253 0.002032 21 O 0.002047 0.000331 -0.000274 -0.000004 -0.010976 0.039823 22 O -0.006688 -0.000974 0.001160 0.000200 0.033721 -0.145003 7 8 9 10 11 12 1 C 0.008847 -0.009486 -0.002731 0.001017 0.000309 0.001241 2 H 0.001806 -0.002716 -0.000069 0.000158 0.000051 0.000457 3 H -0.002511 0.002197 -0.000209 -0.000136 -0.000016 -0.000190 4 H -0.000311 -0.000762 0.000058 0.000062 0.000019 -0.000088 5 C -0.029167 0.022370 0.009346 -0.007402 0.000086 -0.003632 6 C 0.080695 -0.104559 -0.098358 -0.003980 -0.005281 0.037275 7 H -0.044398 0.001709 0.006509 0.010124 -0.003513 0.001311 8 H 0.001709 -0.064499 0.018604 -0.007943 0.005104 -0.013010 9 C 0.006509 0.018604 0.011156 0.014757 0.000853 -0.013354 10 H 0.010124 -0.007943 0.014757 0.026067 0.001588 -0.006030 11 H -0.003513 0.005104 0.000853 0.001588 -0.004694 -0.000754 12 C 0.001311 -0.013010 -0.013354 -0.006030 -0.000754 0.063474 13 H -0.000983 0.000910 0.000837 -0.002745 0.001543 0.000447 14 H -0.001868 0.004489 0.004788 -0.002155 0.000416 -0.004978 15 C -0.002833 0.003587 0.001148 0.000645 -0.000519 -0.000840 16 H -0.001380 0.002203 0.001587 0.000077 0.000107 -0.000945 17 H 0.001072 0.000050 -0.001307 0.000391 -0.000603 0.000895 18 H 0.000562 -0.000420 -0.000764 -0.000050 -0.000134 0.000415 19 O 0.005987 -0.002747 0.004283 0.001291 0.000389 -0.000144 20 H 0.001576 -0.000939 -0.000865 -0.000112 0.000073 0.000149 21 O 0.004559 -0.005312 -0.010888 0.002352 -0.003153 -0.015127 22 O -0.021484 -0.001531 0.029675 -0.001819 0.003501 -0.009297 13 14 15 16 17 18 1 C -0.000322 -0.000206 -0.004148 -0.001589 0.002158 0.000544 2 H -0.000072 -0.000053 -0.000100 -0.000354 0.000708 0.000496 3 H 0.000031 0.000010 0.000329 0.000180 -0.000328 -0.000175 4 H -0.000014 -0.000017 -0.002255 0.000186 0.000020 -0.001504 5 C 0.001431 0.001331 0.003327 0.003494 -0.006912 -0.010763 6 C -0.002931 -0.011250 0.005921 -0.003269 0.012450 0.005320 7 H -0.000983 -0.001868 -0.002833 -0.001380 0.001072 0.000562 8 H 0.000910 0.004489 0.003587 0.002203 0.000050 -0.000420 9 C 0.000837 0.004788 0.001148 0.001587 -0.001307 -0.000764 10 H -0.002745 -0.002155 0.000645 0.000077 0.000391 -0.000050 11 H 0.001543 0.000416 -0.000519 0.000107 -0.000603 -0.000134 12 C 0.000447 -0.004978 -0.000840 -0.000945 0.000895 0.000415 13 H -0.002654 0.001566 -0.000048 -0.000050 -0.000146 -0.000008 14 H 0.001566 0.001211 0.000010 -0.000012 -0.000100 0.000070 15 C -0.000048 0.000010 0.003080 0.000304 -0.001109 0.000714 16 H -0.000050 -0.000012 0.000304 0.002526 -0.001161 -0.002884 17 H -0.000146 -0.000100 -0.001109 -0.001161 0.000295 0.001356 18 H -0.000008 0.000070 0.000714 -0.002884 0.001356 0.007983 19 O -0.000144 -0.000054 -0.001618 0.000753 -0.000159 0.000410 20 H 0.000021 0.000062 -0.000021 -0.001037 0.000367 0.000387 21 O 0.000211 -0.002012 0.000233 -0.000684 0.001396 0.000618 22 O 0.000958 0.006193 -0.001395 0.001307 -0.005751 -0.001281 19 20 21 22 1 C 0.001109 0.000706 0.002047 -0.006688 2 H 0.000570 0.000170 0.000331 -0.000974 3 H -0.000018 -0.000336 -0.000274 0.001160 4 H -0.001149 0.000011 -0.000004 0.000200 5 C -0.019535 -0.008253 -0.010976 0.033721 6 C -0.012429 0.002032 0.039823 -0.145003 7 H 0.005987 0.001576 0.004559 -0.021484 8 H -0.002747 -0.000939 -0.005312 -0.001531 9 C 0.004283 -0.000865 -0.010888 0.029675 10 H 0.001291 -0.000112 0.002352 -0.001819 11 H 0.000389 0.000073 -0.003153 0.003501 12 C -0.000144 0.000149 -0.015127 -0.009297 13 H -0.000144 0.000021 0.000211 0.000958 14 H -0.000054 0.000062 -0.002012 0.006193 15 C -0.001618 -0.000021 0.000233 -0.001395 16 H 0.000753 -0.001037 -0.000684 0.001307 17 H -0.000159 0.000367 0.001396 -0.005751 18 H 0.000410 0.000387 0.000618 -0.001281 19 O 0.060205 0.004971 0.000859 -0.002118 20 H 0.004971 -0.003720 0.000007 0.000086 21 O 0.000859 0.000007 0.106397 -0.041187 22 O -0.002118 0.000086 -0.041187 0.553064 Mulliken charges and spin densities: 1 2 1 C -1.372680 0.009875 2 H 0.302529 0.001776 3 H 0.224923 -0.000310 4 H 0.242528 0.000210 5 C 2.111312 -0.013151 6 C -0.650348 0.604012 7 H 0.585803 0.016309 8 H 0.629757 -0.152701 9 C -0.607421 -0.024942 10 H 0.207612 0.026156 11 H 0.240718 -0.004629 12 C -0.234286 0.037276 13 H 0.292345 -0.002164 14 H 0.242519 -0.002559 15 C -1.294147 0.004412 16 H 0.327010 -0.000641 17 H 0.276436 0.003581 18 H 0.177360 0.000893 19 O -0.929716 0.040714 20 H 0.164196 -0.004665 21 O -0.426165 0.069214 22 O -0.510287 0.391335 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.602699 0.011551 5 C 2.111312 -0.013151 6 C -0.064545 0.620320 9 C -0.159091 -0.003416 12 C 0.300578 0.032554 15 C -0.513341 0.008245 19 O -0.765520 0.036049 21 O -0.426165 0.069214 22 O 0.119471 0.238634 Electronic spatial extent (au): = 1385.6957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0117 Y= 2.4341 Z= 0.1259 Tot= 2.4374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2918 YY= -55.6980 ZZ= -55.1057 XY= -8.6448 XZ= 3.0009 YZ= 1.8696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5933 YY= 2.0005 ZZ= 2.5928 XY= -8.6448 XZ= 3.0009 YZ= 1.8696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0536 YYY= 9.7853 ZZZ= -1.6664 XYY= 0.8688 XXY= 5.1563 XXZ= 1.6838 XZZ= -0.3481 YZZ= 2.1677 YYZ= 4.8885 XYZ= 3.2820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1152.0066 YYYY= -370.5960 ZZZZ= -259.4419 XXXY= -37.6941 XXXZ= 13.0788 YYYX= 19.9806 YYYZ= 6.3131 ZZZX= -2.5908 ZZZY= 1.1311 XXYY= -257.0413 XXZZ= -228.7164 YYZZ= -105.9012 XXYZ= 7.8612 YYXZ= 4.8172 ZZXY= 3.6123 N-N= 5.084411077520D+02 E-N=-2.097053901486D+03 KE= 4.592865942046D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00004 -0.04701 -0.01678 -0.01568 2 H(1) 0.00024 1.06265 0.37918 0.35446 3 H(1) -0.00002 -0.09113 -0.03252 -0.03040 4 H(1) -0.00021 -0.93727 -0.33444 -0.31264 5 C(13) 0.00136 1.52795 0.54521 0.50967 6 C(13) 0.06254 70.30744 25.08744 23.45204 7 H(1) -0.00409 -18.27077 -6.51947 -6.09447 8 H(1) -0.02300 -102.78815 -36.67737 -34.28643 9 C(13) -0.00228 -2.55920 -0.91319 -0.85366 10 H(1) 0.01490 66.62196 23.77237 22.22270 11 H(1) 0.00023 1.01670 0.36278 0.33914 12 C(13) 0.00374 4.20063 1.49889 1.40118 13 H(1) -0.00026 -1.17624 -0.41971 -0.39235 14 H(1) 0.00022 0.96783 0.34534 0.32283 15 C(13) 0.00138 1.54801 0.55237 0.51636 16 H(1) -0.00008 -0.36815 -0.13137 -0.12280 17 H(1) 0.00020 0.91379 0.32606 0.30481 18 H(1) 0.00014 0.63805 0.22767 0.21283 19 O(17) 0.01657 -10.04593 -3.58464 -3.35096 20 H(1) -0.00074 -3.29035 -1.17408 -1.09754 21 O(17) 0.02009 -12.18039 -4.34627 -4.06294 22 O(17) 0.03605 -21.85121 -7.79705 -7.28878 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008740 -0.002277 -0.006464 2 Atom 0.003334 0.002106 -0.005440 3 Atom 0.004684 -0.002347 -0.002337 4 Atom 0.003355 -0.000962 -0.002392 5 Atom 0.010175 -0.008129 -0.002046 6 Atom -0.048360 0.370218 -0.321858 7 Atom -0.030316 -0.015918 0.046234 8 Atom 0.071094 0.032314 -0.103408 9 Atom -0.004857 0.025675 -0.020818 10 Atom -0.004676 0.007774 -0.003097 11 Atom -0.005152 0.003584 0.001567 12 Atom 0.032155 0.000804 -0.032960 13 Atom 0.001493 0.003104 -0.004597 14 Atom 0.002728 -0.000784 -0.001944 15 Atom 0.000049 -0.005914 0.005865 16 Atom -0.001946 -0.003491 0.005436 17 Atom -0.000990 -0.002807 0.003798 18 Atom 0.001121 -0.001954 0.000833 19 Atom 0.156062 -0.086980 -0.069082 20 Atom -0.000147 0.001122 -0.000975 21 Atom 0.390488 -0.150806 -0.239682 22 Atom 1.029322 -0.141787 -0.887534 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003915 -0.001618 -0.000573 2 Atom -0.006006 -0.000682 0.000481 3 Atom -0.002725 -0.003990 0.001553 4 Atom -0.002069 0.000737 -0.000372 5 Atom -0.007759 0.011442 -0.005241 6 Atom 0.463859 -0.084851 -0.129749 7 Atom 0.018550 -0.006572 0.000538 8 Atom 0.154925 -0.046254 -0.034650 9 Atom 0.016841 -0.004301 0.001151 10 Atom -0.004849 0.000945 -0.002459 11 Atom -0.000269 -0.002118 0.007509 12 Atom 0.030816 -0.014749 -0.007008 13 Atom -0.005376 -0.003491 0.002981 14 Atom -0.004297 0.004768 -0.004006 15 Atom 0.000063 0.008804 -0.001248 16 Atom 0.001298 0.003337 0.001455 17 Atom -0.001180 0.005209 -0.004796 18 Atom -0.000508 0.003137 -0.001004 19 Atom 0.081880 0.104660 0.034996 20 Atom 0.002097 0.001574 0.010680 21 Atom 0.208472 0.058509 -0.015536 22 Atom 1.222761 -0.126347 -0.073826 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0069 -0.925 -0.330 -0.309 0.1628 0.2562 0.9528 1 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 0.2618 0.9199 -0.2921 Bcc 0.0101 1.356 0.484 0.452 0.9513 -0.2970 -0.0827 Baa -0.0055 -2.931 -1.046 -0.978 0.0738 -0.0048 0.9973 2 H(1) Bbb -0.0033 -1.768 -0.631 -0.590 0.6671 0.7435 -0.0458 Bcc 0.0088 4.698 1.676 1.567 0.7413 -0.6687 -0.0581 Baa -0.0042 -2.256 -0.805 -0.753 0.3170 -0.2870 0.9040 3 H(1) Bbb -0.0033 -1.735 -0.619 -0.579 0.3885 0.9088 0.1523 Bcc 0.0075 3.991 1.424 1.331 0.8652 -0.3030 -0.3995 Baa -0.0025 -1.334 -0.476 -0.445 -0.0762 0.1363 0.9877 4 H(1) Bbb -0.0018 -0.954 -0.340 -0.318 0.3836 0.9184 -0.0971 Bcc 0.0043 2.288 0.816 0.763 0.9204 -0.3714 0.1223 Baa -0.0113 -1.519 -0.542 -0.507 0.1631 0.9315 0.3253 5 C(13) Bbb -0.0088 -1.183 -0.422 -0.394 -0.5613 -0.1835 0.8070 Bcc 0.0201 2.701 0.964 0.901 0.8114 -0.3142 0.4929 Baa -0.3482 -46.730 -16.675 -15.588 0.8248 -0.4779 0.3023 6 C(13) Bbb -0.3452 -46.329 -16.531 -15.454 -0.1789 0.2867 0.9412 Bcc 0.6935 93.059 33.206 31.041 0.5364 0.8303 -0.1509 Baa -0.0434 -23.147 -8.259 -7.721 0.8264 -0.5594 0.0640 7 H(1) Bbb -0.0034 -1.830 -0.653 -0.611 0.5560 0.8287 0.0646 Bcc 0.0468 24.977 8.912 8.331 -0.0891 -0.0178 0.9959 Baa -0.1156 -61.673 -22.007 -20.572 0.3719 -0.1761 0.9114 8 H(1) Bbb -0.1026 -54.727 -19.528 -18.255 -0.5609 0.7397 0.3718 Bcc 0.2182 116.400 41.534 38.827 0.7396 0.6495 -0.1764 Baa -0.0227 -3.045 -1.087 -1.016 0.3616 -0.1478 0.9206 9 C(13) Bbb -0.0105 -1.403 -0.501 -0.468 0.8392 -0.3787 -0.3904 Bcc 0.0331 4.448 1.587 1.484 0.4063 0.9136 -0.0129 Baa -0.0063 -3.385 -1.208 -1.129 0.9470 0.3193 -0.0340 10 H(1) Bbb -0.0036 -1.934 -0.690 -0.645 -0.0316 0.1979 0.9797 Bcc 0.0100 5.319 1.898 1.774 -0.3196 0.9268 -0.1975 Baa -0.0066 -3.510 -1.252 -1.171 0.7419 -0.3857 0.5485 11 H(1) Bbb -0.0037 -1.996 -0.712 -0.666 0.6625 0.5479 -0.5108 Bcc 0.0103 5.506 1.965 1.836 -0.1035 0.7423 0.6620 Baa -0.0361 -4.851 -1.731 -1.618 0.2046 0.0150 0.9787 12 C(13) Bbb -0.0179 -2.407 -0.859 -0.803 -0.5021 0.8600 0.0917 Bcc 0.0541 7.258 2.590 2.421 0.8403 0.5101 -0.1835 Baa -0.0062 -3.324 -1.186 -1.109 0.3564 -0.0917 0.9298 13 H(1) Bbb -0.0030 -1.600 -0.571 -0.534 0.6870 0.7002 -0.1943 Bcc 0.0092 4.923 1.757 1.642 -0.6332 0.7080 0.3126 Baa -0.0056 -2.985 -1.065 -0.996 -0.2224 0.4988 0.8377 14 H(1) Bbb -0.0035 -1.868 -0.667 -0.623 0.6692 0.7029 -0.2409 Bcc 0.0091 4.854 1.732 1.619 0.7090 -0.5071 0.4901 Baa -0.0069 -0.931 -0.332 -0.311 -0.6139 0.6244 0.4829 15 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 0.5320 0.7792 -0.3313 Bcc 0.0123 1.648 0.588 0.550 0.5832 -0.0536 0.8106 Baa -0.0043 -2.271 -0.810 -0.757 -0.5644 0.8224 0.0709 16 H(1) Bbb -0.0028 -1.485 -0.530 -0.495 0.7406 0.5424 -0.3967 Bcc 0.0070 3.755 1.340 1.253 0.3647 0.1714 0.9152 Baa -0.0060 -3.199 -1.142 -1.067 -0.4291 0.6999 0.5710 17 H(1) Bbb -0.0030 -1.611 -0.575 -0.537 0.7757 0.6094 -0.1640 Bcc 0.0090 4.810 1.716 1.604 0.4627 -0.3725 0.8044 Baa -0.0025 -1.344 -0.480 -0.448 -0.4193 0.6839 0.5971 18 H(1) Bbb -0.0018 -0.949 -0.339 -0.317 0.5707 0.7101 -0.4125 Bcc 0.0043 2.293 0.818 0.765 0.7061 -0.1678 0.6880 Baa -0.1142 8.261 2.948 2.755 -0.0188 0.8104 -0.5856 19 O(17) Bbb -0.1086 7.859 2.804 2.622 -0.4483 0.5167 0.7295 Bcc 0.2228 -16.120 -5.752 -5.377 0.8937 0.2762 0.3536 Baa -0.0107 -5.690 -2.030 -1.898 0.0238 -0.6736 0.7387 20 H(1) Bbb -0.0007 -0.391 -0.139 -0.130 0.9751 -0.1475 -0.1659 Bcc 0.0114 6.080 2.170 2.028 0.2207 0.7242 0.6533 Baa -0.2677 19.371 6.912 6.461 -0.2426 0.5399 0.8060 21 O(17) Bbb -0.1974 14.282 5.096 4.764 -0.2179 0.7793 -0.5876 Bcc 0.4651 -33.653 -12.008 -11.225 0.9453 0.3182 0.0715 Baa -0.9133 66.085 23.581 22.044 -0.5262 0.8087 -0.2629 22 O(17) Bbb -0.8941 64.700 23.086 21.581 -0.0960 0.2506 0.9633 Bcc 1.8074 -130.785 -46.667 -43.625 0.8449 0.5321 -0.0542 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M103\\0,2\C,2.1755945479,-1.1220788712,-0.7035148965\H,1.6176742579,- 2.0568473427,-0.6519692812\H,2.3359633797,-0.8665322054,-1.7506114827\ H,3.1467413702,-1.265757507,-0.2319660684\C,1.4129763868,-0.0102667726 ,-0.0001841051\C,0.0782466508,0.2130118395,-0.6956516373\H,0.156945382 9,0.1696078838,-1.7809337336\H,-0.6851604986,-0.8762117229,-0.44845917 67\C,-0.8661347337,1.2757045401,-0.1983710266\H,-0.8630936284,2.141270 8248,-0.8653760908\H,-0.5837324518,1.6215595077,0.7963682137\C,-2.3071 801007,0.7405070067,-0.1178159467\H,-2.9538913672,1.4236602389,0.43111 0295\H,-2.7177299104,0.5620384616,-1.114284325\C,1.2480735613,-0.33224 23703,1.4819146845\H,0.761553389,0.4811537861,2.0224132095\H,0.6406135 296,-1.226668077,1.6173902758\H,2.227649909,-0.4958101475,1.9294098764 \O,2.2151011615,1.166833934,-0.1644738343\H,1.8624753881,1.8601553176, 0.3955142587\O,-2.3069741356,-0.4621543515,0.6169968412\O,-1.691294088 2,-1.428941973,-0.1693770496\\Version=EM64L-G09RevD.01\State=2-A\HF=-4 62.0021433\S2=0.758485\S2-1=0.\S2A=0.750042\RMSD=7.352e-09\RMSF=4.678e -06\Dipole=0.0088271,0.9589087,-0.0023306\Quadrupole=-3.3625773,1.6942 506,1.6683267,-6.2448539,2.6862504,1.5230573\PG=C01 [X(C6H13O3)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 11 days 11 hours 18 minutes 52.0 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 03:01:55 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-ts103-avtz.chk" ---- M103 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.1755945479,-1.1220788712,-0.7035148965 H,0,1.6176742579,-2.0568473427,-0.6519692812 H,0,2.3359633797,-0.8665322054,-1.7506114827 H,0,3.1467413702,-1.265757507,-0.2319660684 C,0,1.4129763868,-0.0102667726,-0.0001841051 C,0,0.0782466508,0.2130118395,-0.6956516373 H,0,0.1569453829,0.1696078838,-1.7809337336 H,0,-0.6851604986,-0.8762117229,-0.4484591767 C,0,-0.8661347337,1.2757045401,-0.1983710266 H,0,-0.8630936284,2.1412708248,-0.8653760908 H,0,-0.5837324518,1.6215595077,0.7963682137 C,0,-2.3071801007,0.7405070067,-0.1178159467 H,0,-2.9538913672,1.4236602389,0.431110295 H,0,-2.7177299104,0.5620384616,-1.114284325 C,0,1.2480735613,-0.3322423703,1.4819146845 H,0,0.761553389,0.4811537861,2.0224132095 H,0,0.6406135296,-1.226668077,1.6173902758 H,0,2.227649909,-0.4958101475,1.9294098764 O,0,2.2151011615,1.166833934,-0.1644738343 H,0,1.8624753881,1.8601553176,0.3955142587 O,0,-2.3069741356,-0.4621543515,0.6169968412 O,0,-1.6912940882,-1.428941973,-0.1693770496 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5207 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5215 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5256 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4339 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.089 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5061 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1814 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5393 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0924 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4094 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0911 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9584 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.39 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.78 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8359 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.3957 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4064 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2907 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.0836 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.6224 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.4403 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 105.4662 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.3462 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.5358 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.1838 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 112.7234 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.1767 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 113.7331 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.8306 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 111.2613 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.0357 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.7517 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.0559 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.7584 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.3559 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.155 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 108.895 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.8191 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 105.8163 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 109.6474 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.8461 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.749 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.4863 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.563 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.0247 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.0863 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.7284 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.3746 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.6877 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.6947 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.6132 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.3629 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.5477 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.1444 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.1205 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.1266 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.5655 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.4584 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -40.9655 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -179.4056 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -164.1558 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 57.404 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 73.7518 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -64.6884 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 176.2245 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -63.8067 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 56.5229 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -61.045 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 58.9239 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) 179.2534 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 60.1069 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -179.9243 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -59.5947 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -169.6876 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 72.9077 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -50.4932 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 105.362 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -14.5115 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) -134.5306 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -32.6914 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -152.5648 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) 87.416 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 168.0899 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -69.1132 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) 51.7849 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -70.1676 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 52.6293 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 173.5274 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 46.0088 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 168.8057 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -70.2961 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) -70.6528 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) 169.5451 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) 51.1654 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) 51.9782 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175595 -1.122079 -0.703515 2 1 0 1.617674 -2.056847 -0.651969 3 1 0 2.335963 -0.866532 -1.750611 4 1 0 3.146741 -1.265758 -0.231966 5 6 0 1.412976 -0.010267 -0.000184 6 6 0 0.078247 0.213012 -0.695652 7 1 0 0.156945 0.169608 -1.780934 8 1 0 -0.685160 -0.876212 -0.448459 9 6 0 -0.866135 1.275705 -0.198371 10 1 0 -0.863094 2.141271 -0.865376 11 1 0 -0.583732 1.621560 0.796368 12 6 0 -2.307180 0.740507 -0.117816 13 1 0 -2.953891 1.423660 0.431110 14 1 0 -2.717730 0.562038 -1.114284 15 6 0 1.248074 -0.332242 1.481915 16 1 0 0.761553 0.481154 2.022413 17 1 0 0.640614 -1.226668 1.617390 18 1 0 2.227650 -0.495810 1.929410 19 8 0 2.215101 1.166834 -0.164474 20 1 0 1.862475 1.860155 0.395514 21 8 0 -2.306974 -0.462154 0.616997 22 8 0 -1.691294 -1.428942 -0.169377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089828 0.000000 3 H 1.089694 1.771949 0.000000 4 H 1.089095 1.772081 1.767208 0.000000 5 C 1.520653 2.157595 2.156175 2.153119 0.000000 6 C 2.486242 2.742992 2.715813 3.437648 1.521523 7 H 2.627590 2.892299 2.413012 3.660390 2.186558 8 H 2.882607 2.595836 3.289815 3.857731 2.313653 9 C 3.905977 4.181024 4.153560 4.750088 2.624376 10 H 4.461981 4.880978 4.479340 5.299795 3.249333 11 H 4.170262 4.524881 4.604599 4.828095 2.698925 12 C 4.889534 4.849226 5.177584 5.812348 3.796981 13 H 5.837790 5.846897 6.163396 6.700027 4.616459 14 H 5.191301 5.086062 5.290136 6.205751 4.316421 15 C 2.502047 2.768452 3.452274 2.722825 1.525607 16 H 3.464181 3.785065 4.304735 3.717936 2.180997 17 H 2.784548 2.606499 3.787789 3.114855 2.166269 18 H 2.706883 3.077731 3.700233 2.471658 2.150065 19 O 2.351861 3.314618 2.581670 2.605765 1.433862 20 H 3.193686 4.062026 3.502124 3.437208 1.963951 21 O 4.719393 4.422238 5.227424 5.577592 3.797782 22 O 3.915648 3.402416 4.362959 4.841191 3.417274 6 7 8 9 10 6 C 0.000000 7 H 1.088997 0.000000 8 H 1.352887 1.891658 0.000000 9 C 1.506141 2.185097 2.173946 0.000000 10 H 2.152466 2.401287 3.051341 1.092753 0.000000 11 H 2.156002 3.049468 2.792623 1.090354 1.763388 12 C 2.510459 3.027177 2.313882 1.539330 2.146246 13 H 3.453856 4.017847 3.348163 2.185604 2.562670 14 H 2.848606 2.976942 2.577445 2.185548 2.448593 15 C 2.531322 3.476866 2.785613 3.143045 4.010619 16 H 2.815437 3.863685 3.168696 2.865757 3.706048 17 H 2.781923 3.705689 2.479563 3.439353 4.446153 18 H 3.466022 4.300843 3.779343 4.151773 4.931300 19 O 2.399599 2.800608 3.558961 3.083345 3.303948 20 H 2.662179 3.240943 3.832812 2.852998 3.016222 21 O 2.805026 3.495725 1.984167 2.400208 3.325664 22 O 2.470678 2.927194 1.181398 2.827869 3.730516 11 12 13 14 15 11 H 0.000000 12 C 2.140621 0.000000 13 H 2.406290 1.089153 0.000000 14 H 3.054034 1.092406 1.785051 0.000000 15 C 2.764567 4.043483 4.673745 4.823648 0.000000 16 H 2.147907 3.750329 4.150312 4.685171 1.091079 17 H 3.207102 3.945910 4.620819 4.684014 1.089660 18 H 3.697419 5.126821 5.725176 5.902533 1.089301 19 O 2.993904 4.542572 5.209526 5.059717 2.427543 20 H 2.490290 4.347775 4.836237 4.994285 2.522769 21 O 2.709908 1.409377 2.002337 2.053053 3.661055 22 O 3.385988 2.255767 3.176803 2.431136 3.545334 16 17 18 19 20 16 H 0.000000 17 H 1.759354 0.000000 18 H 1.764241 1.774879 0.000000 19 O 2.713933 3.373856 2.673741 0.000000 20 H 2.400099 3.537571 2.834918 0.958450 0.000000 21 O 3.504410 3.205237 4.720845 4.869647 4.777707 22 O 3.803797 2.944698 4.542440 4.690203 4.875094 21 22 21 O 0.000000 22 O 1.390009 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 2.179476 -1.077987 -0.734656 2 1 0 1.624784 -2.016033 -0.745174 3 1 0 2.360227 -0.765767 -1.762897 4 1 0 3.141340 -1.243662 -0.251440 5 6 0 1.397593 -0.008308 0.011556 6 6 0 0.076482 0.247721 -0.698477 7 1 0 0.177699 0.263217 -1.782649 8 1 0 -0.686991 -0.855799 -0.526272 9 6 0 -0.882664 1.278867 -0.164399 10 1 0 -0.869749 2.179175 -0.783582 11 1 0 -0.622344 1.571472 0.853191 12 6 0 -2.322663 0.735292 -0.142790 13 1 0 -2.983576 1.385660 0.428585 14 1 0 -2.711812 0.609493 -1.155751 15 6 0 1.203649 -0.410353 1.470399 16 1 0 0.702485 0.371057 2.043711 17 1 0 0.597521 -1.312810 1.544814 18 1 0 2.174525 -0.594561 1.928705 19 8 0 2.197676 1.178616 -0.072344 20 1 0 1.830510 1.839523 0.516739 21 8 0 -2.332225 -0.505267 0.525989 22 8 0 -1.696184 -1.426143 -0.298367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6789154 1.0238002 0.9166752 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 508.4563607761 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 = 508.4411077520 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts103-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 = 0.7585 S= 0.5042 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) = -462.002143312 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0059 = 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 0.11563216D+03 **** Warning!!: The largest beta MO coefficient is 0.11047854D+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= 8.73D+01 3.41D+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= 9.58D+00 4.59D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.82D-01 6.78D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.09D-03 1.07D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.13D-05 7.12D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-06 6.54D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.37D-08 7.41D-06. 51 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-10 6.65D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.74D-12 8.63D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.16D-14 7.04D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.84D-15 2.58D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-14 6.12D-09. 1 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.09D-15 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 527 with 69 vectors. Isotropic polarizability for W= 0.000000 95.13 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 -- -19.32526 -19.30996 -19.26062 -10.35717 -10.35050 Alpha occ. eigenvalues -- -10.31119 -10.30793 -10.27958 -10.27579 -1.25150 Alpha occ. eigenvalues -- -1.13769 -0.99586 -0.92683 -0.87411 -0.79948 Alpha occ. eigenvalues -- -0.77734 -0.72083 -0.67745 -0.62978 -0.61111 Alpha occ. eigenvalues -- -0.58739 -0.56419 -0.55347 -0.53253 -0.51138 Alpha occ. eigenvalues -- -0.50630 -0.48722 -0.47722 -0.47121 -0.46682 Alpha occ. eigenvalues -- -0.44818 -0.44027 -0.42546 -0.41161 -0.37877 Alpha occ. eigenvalues -- -0.35428 -0.30427 Alpha virt. eigenvalues -- 0.02528 0.03447 0.03577 0.04194 0.04996 Alpha virt. eigenvalues -- 0.05318 0.05761 0.05980 0.06857 0.07292 Alpha virt. eigenvalues -- 0.07640 0.08374 0.08521 0.09870 0.10343 Alpha virt. eigenvalues -- 0.10940 0.11117 0.11518 0.11832 0.12423 Alpha virt. eigenvalues -- 0.12756 0.12884 0.13775 0.13922 0.14225 Alpha virt. eigenvalues -- 0.14551 0.15147 0.15275 0.15601 0.16362 Alpha virt. eigenvalues -- 0.17080 0.17466 0.18005 0.18129 0.19472 Alpha virt. eigenvalues -- 0.19837 0.20146 0.20809 0.20905 0.21619 Alpha virt. eigenvalues -- 0.22518 0.22975 0.23231 0.23436 0.23790 Alpha virt. eigenvalues -- 0.24244 0.24937 0.25335 0.25723 0.26320 Alpha virt. eigenvalues -- 0.26570 0.27289 0.27703 0.28555 0.28962 Alpha virt. eigenvalues -- 0.29204 0.29534 0.30154 0.30520 0.30737 Alpha virt. eigenvalues -- 0.31428 0.32057 0.32350 0.32751 0.33506 Alpha virt. eigenvalues -- 0.33626 0.34225 0.34743 0.34912 0.35727 Alpha virt. eigenvalues -- 0.36074 0.36541 0.37103 0.37567 0.38337 Alpha virt. eigenvalues -- 0.38836 0.39182 0.39455 0.39777 0.40032 Alpha virt. eigenvalues -- 0.40764 0.41360 0.41624 0.41878 0.42154 Alpha virt. eigenvalues -- 0.42627 0.42990 0.43382 0.44072 0.44451 Alpha virt. eigenvalues -- 0.45029 0.45449 0.46017 0.46374 0.46968 Alpha virt. eigenvalues -- 0.47725 0.48136 0.48427 0.48693 0.49392 Alpha virt. eigenvalues -- 0.49659 0.50186 0.51031 0.51164 0.51791 Alpha virt. eigenvalues -- 0.52119 0.52857 0.53493 0.53948 0.54090 Alpha virt. eigenvalues -- 0.54695 0.54847 0.55449 0.55562 0.55899 Alpha virt. eigenvalues -- 0.57011 0.57400 0.58236 0.58627 0.58989 Alpha virt. eigenvalues -- 0.59042 0.59545 0.60653 0.61179 0.61415 Alpha virt. eigenvalues -- 0.61875 0.62814 0.63017 0.63554 0.64630 Alpha virt. eigenvalues -- 0.65618 0.65845 0.67102 0.67508 0.68205 Alpha virt. eigenvalues -- 0.68623 0.69443 0.69663 0.71159 0.72097 Alpha virt. eigenvalues -- 0.72916 0.73352 0.73874 0.74506 0.75095 Alpha virt. eigenvalues -- 0.75551 0.76924 0.77277 0.77413 0.77984 Alpha virt. eigenvalues -- 0.79270 0.79658 0.80655 0.81045 0.81882 Alpha virt. eigenvalues -- 0.82440 0.83132 0.83190 0.83987 0.84541 Alpha virt. eigenvalues -- 0.85286 0.85620 0.86197 0.86820 0.87306 Alpha virt. eigenvalues -- 0.88086 0.89026 0.89869 0.90383 0.90577 Alpha virt. eigenvalues -- 0.91537 0.91979 0.92580 0.93245 0.94032 Alpha virt. eigenvalues -- 0.94661 0.94811 0.95207 0.96034 0.96302 Alpha virt. eigenvalues -- 0.96652 0.97546 0.97633 0.98663 0.99583 Alpha virt. eigenvalues -- 1.00037 1.00572 1.00944 1.01940 1.02278 Alpha virt. eigenvalues -- 1.02483 1.02981 1.03956 1.04405 1.05180 Alpha virt. eigenvalues -- 1.05769 1.06676 1.07106 1.07423 1.08075 Alpha virt. eigenvalues -- 1.08317 1.09733 1.10154 1.10555 1.11777 Alpha virt. eigenvalues -- 1.12190 1.12773 1.13723 1.14237 1.14345 Alpha virt. eigenvalues -- 1.15146 1.15673 1.16209 1.17213 1.18036 Alpha virt. eigenvalues -- 1.18651 1.18926 1.19560 1.20621 1.21562 Alpha virt. eigenvalues -- 1.22354 1.22958 1.23427 1.24175 1.24583 Alpha virt. eigenvalues -- 1.26186 1.26991 1.27653 1.28266 1.29460 Alpha virt. eigenvalues -- 1.29621 1.30107 1.31101 1.31536 1.31623 Alpha virt. eigenvalues -- 1.33116 1.33248 1.33849 1.34924 1.35830 Alpha virt. eigenvalues -- 1.36875 1.37262 1.37708 1.38684 1.39556 Alpha virt. eigenvalues -- 1.40719 1.41957 1.42824 1.43347 1.43833 Alpha virt. eigenvalues -- 1.44925 1.45193 1.45671 1.46029 1.46503 Alpha virt. eigenvalues -- 1.47841 1.49175 1.50076 1.50288 1.50588 Alpha virt. eigenvalues -- 1.51502 1.51578 1.52639 1.53318 1.54081 Alpha virt. eigenvalues -- 1.54510 1.54979 1.56004 1.56909 1.57255 Alpha virt. eigenvalues -- 1.58235 1.58473 1.59978 1.60364 1.60846 Alpha virt. eigenvalues -- 1.61717 1.61953 1.62726 1.63349 1.63725 Alpha virt. eigenvalues -- 1.64780 1.65095 1.65739 1.66453 1.66946 Alpha virt. eigenvalues -- 1.67359 1.68516 1.68998 1.69864 1.70888 Alpha virt. eigenvalues -- 1.71501 1.71824 1.72518 1.73401 1.73997 Alpha virt. eigenvalues -- 1.74485 1.75376 1.75766 1.76961 1.78101 Alpha virt. eigenvalues -- 1.78778 1.79277 1.79975 1.81142 1.81428 Alpha virt. eigenvalues -- 1.81723 1.82669 1.83948 1.84330 1.84983 Alpha virt. eigenvalues -- 1.85872 1.86205 1.87162 1.88342 1.88495 Alpha virt. eigenvalues -- 1.89766 1.90465 1.91197 1.92673 1.92895 Alpha virt. eigenvalues -- 1.94875 1.95445 1.96702 1.97760 1.98246 Alpha virt. eigenvalues -- 1.99076 2.01292 2.01863 2.02599 2.03248 Alpha virt. eigenvalues -- 2.03964 2.04625 2.04958 2.05968 2.07056 Alpha virt. eigenvalues -- 2.07863 2.09140 2.09471 2.11241 2.11755 Alpha virt. eigenvalues -- 2.12479 2.13248 2.15640 2.16253 2.17815 Alpha virt. eigenvalues -- 2.18946 2.19951 2.20911 2.21435 2.22429 Alpha virt. eigenvalues -- 2.23656 2.24472 2.26067 2.26519 2.27191 Alpha virt. eigenvalues -- 2.27854 2.30218 2.30794 2.31967 2.32494 Alpha virt. eigenvalues -- 2.34698 2.35149 2.36110 2.36329 2.40062 Alpha virt. eigenvalues -- 2.40390 2.41658 2.42399 2.43588 2.44771 Alpha virt. eigenvalues -- 2.45806 2.46988 2.49398 2.49916 2.52165 Alpha virt. eigenvalues -- 2.54249 2.54770 2.57083 2.57861 2.58098 Alpha virt. eigenvalues -- 2.60290 2.63067 2.64450 2.65182 2.66434 Alpha virt. eigenvalues -- 2.70013 2.70366 2.70989 2.76270 2.77720 Alpha virt. eigenvalues -- 2.78926 2.79690 2.80641 2.83186 2.85954 Alpha virt. eigenvalues -- 2.88091 2.88680 2.89350 2.91448 2.93597 Alpha virt. eigenvalues -- 2.94281 2.95866 2.97517 2.99777 3.03190 Alpha virt. eigenvalues -- 3.05722 3.06630 3.07660 3.08883 3.11062 Alpha virt. eigenvalues -- 3.13852 3.14742 3.17254 3.20365 3.20957 Alpha virt. eigenvalues -- 3.23440 3.26432 3.27742 3.29837 3.30851 Alpha virt. eigenvalues -- 3.31598 3.32260 3.34402 3.34569 3.37359 Alpha virt. eigenvalues -- 3.39098 3.39253 3.39653 3.43547 3.45621 Alpha virt. eigenvalues -- 3.46182 3.46893 3.47891 3.48726 3.49863 Alpha virt. eigenvalues -- 3.50464 3.51298 3.53075 3.54543 3.54860 Alpha virt. eigenvalues -- 3.55768 3.56326 3.57898 3.59060 3.59441 Alpha virt. eigenvalues -- 3.60874 3.62040 3.64361 3.65161 3.66529 Alpha virt. eigenvalues -- 3.67275 3.67869 3.68752 3.70069 3.70591 Alpha virt. eigenvalues -- 3.71745 3.73189 3.73742 3.75007 3.76856 Alpha virt. eigenvalues -- 3.77434 3.77935 3.79502 3.80383 3.80794 Alpha virt. eigenvalues -- 3.81532 3.83318 3.84054 3.85315 3.86631 Alpha virt. eigenvalues -- 3.88590 3.89797 3.90465 3.91386 3.91889 Alpha virt. eigenvalues -- 3.93271 3.94989 3.95318 3.96981 3.97622 Alpha virt. eigenvalues -- 3.98967 4.00361 4.02867 4.03986 4.05082 Alpha virt. eigenvalues -- 4.05408 4.06174 4.07135 4.08458 4.09612 Alpha virt. eigenvalues -- 4.10287 4.12218 4.12628 4.13487 4.14582 Alpha virt. eigenvalues -- 4.15095 4.18364 4.19741 4.20938 4.21785 Alpha virt. eigenvalues -- 4.22247 4.24673 4.25432 4.27172 4.27409 Alpha virt. eigenvalues -- 4.28380 4.29776 4.30438 4.31891 4.33168 Alpha virt. eigenvalues -- 4.34444 4.35405 4.37440 4.38507 4.40376 Alpha virt. eigenvalues -- 4.41882 4.43184 4.45799 4.46316 4.47245 Alpha virt. eigenvalues -- 4.48259 4.50297 4.51228 4.53107 4.54565 Alpha virt. eigenvalues -- 4.55175 4.55773 4.59287 4.59643 4.60729 Alpha virt. eigenvalues -- 4.63320 4.63887 4.64842 4.66205 4.68294 Alpha virt. eigenvalues -- 4.69487 4.70708 4.70930 4.72289 4.74790 Alpha virt. eigenvalues -- 4.74970 4.75754 4.78384 4.80309 4.81705 Alpha virt. eigenvalues -- 4.82597 4.84505 4.85238 4.87457 4.89387 Alpha virt. eigenvalues -- 4.90327 4.93070 4.94716 4.95184 4.95498 Alpha virt. eigenvalues -- 4.96785 5.00087 5.00856 5.02410 5.02828 Alpha virt. eigenvalues -- 5.05191 5.05956 5.06668 5.07428 5.09954 Alpha virt. eigenvalues -- 5.12272 5.12557 5.12762 5.15694 5.16017 Alpha virt. eigenvalues -- 5.17143 5.18461 5.20542 5.22269 5.22771 Alpha virt. eigenvalues -- 5.25168 5.25769 5.27503 5.28972 5.30083 Alpha virt. eigenvalues -- 5.30460 5.32333 5.33073 5.35109 5.36843 Alpha virt. eigenvalues -- 5.38438 5.39121 5.39844 5.42722 5.45252 Alpha virt. eigenvalues -- 5.47003 5.48781 5.51265 5.52696 5.53755 Alpha virt. eigenvalues -- 5.57020 5.59876 5.61729 5.61993 5.64018 Alpha virt. eigenvalues -- 5.67208 5.71063 5.73580 5.78060 5.79940 Alpha virt. eigenvalues -- 5.82520 5.84193 5.85295 5.85889 5.90124 Alpha virt. eigenvalues -- 5.91161 5.93303 5.94141 5.98967 6.02739 Alpha virt. eigenvalues -- 6.03403 6.05206 6.08268 6.10707 6.14084 Alpha virt. eigenvalues -- 6.15745 6.18361 6.29626 6.30971 6.40421 Alpha virt. eigenvalues -- 6.43890 6.47048 6.50324 6.52920 6.57945 Alpha virt. eigenvalues -- 6.59091 6.62690 6.65297 6.67130 6.68062 Alpha virt. eigenvalues -- 6.69292 6.71096 6.74154 6.74437 6.77288 Alpha virt. eigenvalues -- 6.79110 6.81246 6.90310 6.98417 7.00137 Alpha virt. eigenvalues -- 7.03854 7.05601 7.05802 7.07405 7.13000 Alpha virt. eigenvalues -- 7.15904 7.16891 7.23970 7.25204 7.35160 Alpha virt. eigenvalues -- 7.37927 7.40683 7.50516 7.52846 7.59759 Alpha virt. eigenvalues -- 7.67857 7.81333 7.95319 7.98358 8.06383 Alpha virt. eigenvalues -- 8.35792 8.42535 14.36808 14.71677 16.74520 Alpha virt. eigenvalues -- 17.37375 17.84411 18.16570 18.24513 18.67688 Alpha virt. eigenvalues -- 19.55653 Beta occ. eigenvalues -- -19.32315 -19.29944 -19.25934 -10.35738 -10.35000 Beta occ. eigenvalues -- -10.30805 -10.30385 -10.27954 -10.27576 -1.23863 Beta occ. eigenvalues -- -1.13446 -0.97725 -0.91682 -0.87121 -0.79893 Beta occ. eigenvalues -- -0.76603 -0.71393 -0.66922 -0.61731 -0.60519 Beta occ. eigenvalues -- -0.58286 -0.55715 -0.54966 -0.52955 -0.50495 Beta occ. eigenvalues -- -0.49655 -0.47267 -0.46684 -0.46640 -0.45955 Beta occ. eigenvalues -- -0.44563 -0.43634 -0.41186 -0.40158 -0.37104 Beta occ. eigenvalues -- -0.33667 Beta virt. eigenvalues -- -0.04501 0.02708 0.03538 0.03613 0.04297 Beta virt. eigenvalues -- 0.05047 0.05410 0.05860 0.06085 0.06909 Beta virt. eigenvalues -- 0.07337 0.07705 0.08482 0.08729 0.10037 Beta virt. eigenvalues -- 0.10443 0.11045 0.11227 0.11562 0.11988 Beta virt. eigenvalues -- 0.12509 0.12837 0.12937 0.13941 0.14043 Beta virt. eigenvalues -- 0.14360 0.14753 0.15317 0.15434 0.15725 Beta virt. eigenvalues -- 0.16513 0.17131 0.17597 0.18132 0.18189 Beta virt. eigenvalues -- 0.19599 0.19967 0.20250 0.20953 0.21080 Beta virt. eigenvalues -- 0.21723 0.22682 0.23187 0.23525 0.23561 Beta virt. eigenvalues -- 0.23996 0.24419 0.25123 0.25526 0.25859 Beta virt. eigenvalues -- 0.26414 0.26741 0.27375 0.27952 0.28721 Beta virt. eigenvalues -- 0.29092 0.29308 0.29647 0.30261 0.30720 Beta virt. eigenvalues -- 0.30940 0.31579 0.32181 0.32466 0.32881 Beta virt. eigenvalues -- 0.33661 0.34010 0.34300 0.34841 0.35073 Beta virt. eigenvalues -- 0.35838 0.36168 0.36594 0.37211 0.37618 Beta virt. eigenvalues -- 0.38593 0.39020 0.39278 0.39559 0.39903 Beta virt. eigenvalues -- 0.40129 0.40896 0.41457 0.41781 0.42022 Beta virt. eigenvalues -- 0.42328 0.42773 0.43075 0.43929 0.44205 Beta virt. eigenvalues -- 0.44555 0.45147 0.45750 0.46145 0.46616 Beta virt. eigenvalues -- 0.47095 0.47913 0.48230 0.48567 0.48791 Beta virt. eigenvalues -- 0.49509 0.49754 0.50281 0.51107 0.51286 Beta virt. eigenvalues -- 0.51970 0.52226 0.52930 0.53664 0.54005 Beta virt. eigenvalues -- 0.54275 0.54767 0.54916 0.55543 0.55813 Beta virt. eigenvalues -- 0.56059 0.57121 0.57568 0.58352 0.58696 Beta virt. eigenvalues -- 0.59102 0.59150 0.59714 0.60971 0.61277 Beta virt. eigenvalues -- 0.61514 0.62000 0.62858 0.63153 0.63649 Beta virt. eigenvalues -- 0.64706 0.65716 0.65949 0.67225 0.67688 Beta virt. eigenvalues -- 0.68357 0.68711 0.69516 0.69756 0.71227 Beta virt. eigenvalues -- 0.72169 0.73047 0.73432 0.74113 0.74596 Beta virt. eigenvalues -- 0.75168 0.75724 0.76964 0.77359 0.77482 Beta virt. eigenvalues -- 0.78110 0.79326 0.79803 0.80729 0.81112 Beta virt. eigenvalues -- 0.82030 0.82585 0.83211 0.83286 0.84058 Beta virt. eigenvalues -- 0.84610 0.85366 0.85745 0.86269 0.86900 Beta virt. eigenvalues -- 0.87359 0.88178 0.89118 0.89941 0.90496 Beta virt. eigenvalues -- 0.90648 0.91641 0.92076 0.92650 0.93316 Beta virt. eigenvalues -- 0.94126 0.94743 0.94931 0.95304 0.96155 Beta virt. eigenvalues -- 0.96453 0.96756 0.97664 0.97796 0.98719 Beta virt. eigenvalues -- 0.99650 1.00108 1.00654 1.01045 1.02034 Beta virt. eigenvalues -- 1.02328 1.02679 1.03115 1.04066 1.04714 Beta virt. eigenvalues -- 1.05294 1.05869 1.06784 1.07187 1.07567 Beta virt. eigenvalues -- 1.08168 1.08355 1.09827 1.10234 1.10654 Beta virt. eigenvalues -- 1.11884 1.12248 1.12860 1.13838 1.14359 Beta virt. eigenvalues -- 1.14453 1.15282 1.15783 1.16296 1.17273 Beta virt. eigenvalues -- 1.18120 1.18754 1.18976 1.19658 1.20740 Beta virt. eigenvalues -- 1.21600 1.22393 1.23024 1.23515 1.24243 Beta virt. eigenvalues -- 1.24670 1.26270 1.27043 1.27740 1.28303 Beta virt. eigenvalues -- 1.29527 1.29644 1.30194 1.31228 1.31618 Beta virt. eigenvalues -- 1.31683 1.33259 1.33346 1.33957 1.34976 Beta virt. eigenvalues -- 1.35909 1.36986 1.37463 1.37817 1.38768 Beta virt. eigenvalues -- 1.39635 1.40795 1.42015 1.42886 1.43474 Beta virt. eigenvalues -- 1.43899 1.44986 1.45280 1.45755 1.46097 Beta virt. eigenvalues -- 1.46579 1.47879 1.49237 1.50145 1.50441 Beta virt. eigenvalues -- 1.50646 1.51607 1.51672 1.52720 1.53431 Beta virt. eigenvalues -- 1.54152 1.54605 1.55148 1.56112 1.57016 Beta virt. eigenvalues -- 1.57345 1.58324 1.58672 1.60074 1.60457 Beta virt. eigenvalues -- 1.60970 1.61777 1.62094 1.62862 1.63443 Beta virt. eigenvalues -- 1.63856 1.64927 1.65163 1.65881 1.66622 Beta virt. eigenvalues -- 1.67110 1.67451 1.68698 1.69108 1.69988 Beta virt. eigenvalues -- 1.71089 1.71776 1.72143 1.72630 1.73471 Beta virt. eigenvalues -- 1.74185 1.74652 1.75444 1.76007 1.77089 Beta virt. eigenvalues -- 1.78316 1.78893 1.79458 1.80166 1.81237 Beta virt. eigenvalues -- 1.81524 1.81874 1.82778 1.84154 1.84583 Beta virt. eigenvalues -- 1.85099 1.86052 1.86384 1.87353 1.88462 Beta virt. eigenvalues -- 1.88633 1.89870 1.90648 1.91290 1.92862 Beta virt. eigenvalues -- 1.93135 1.95074 1.95588 1.96796 1.97917 Beta virt. eigenvalues -- 1.98430 1.99300 2.01490 2.02101 2.02772 Beta virt. eigenvalues -- 2.03374 2.04136 2.04832 2.05054 2.06091 Beta virt. eigenvalues -- 2.07236 2.07961 2.09272 2.09783 2.11323 Beta virt. eigenvalues -- 2.11858 2.12672 2.13471 2.15840 2.16497 Beta virt. eigenvalues -- 2.18002 2.19138 2.20158 2.21219 2.21611 Beta virt. eigenvalues -- 2.22542 2.23902 2.24619 2.26253 2.26700 Beta virt. eigenvalues -- 2.27400 2.28207 2.30372 2.31000 2.32091 Beta virt. eigenvalues -- 2.32720 2.34966 2.35453 2.36260 2.36622 Beta virt. eigenvalues -- 2.40251 2.40588 2.41875 2.42639 2.43815 Beta virt. eigenvalues -- 2.45053 2.45940 2.47415 2.49897 2.50169 Beta virt. eigenvalues -- 2.52520 2.54582 2.55010 2.57406 2.58243 Beta virt. eigenvalues -- 2.58459 2.60742 2.63237 2.64591 2.65374 Beta virt. eigenvalues -- 2.66642 2.70217 2.70660 2.71166 2.76576 Beta virt. eigenvalues -- 2.78010 2.79198 2.79902 2.80858 2.83390 Beta virt. eigenvalues -- 2.86178 2.88305 2.88908 2.89627 2.91964 Beta virt. eigenvalues -- 2.93984 2.94572 2.96143 2.97816 3.00113 Beta virt. eigenvalues -- 3.03386 3.05979 3.07044 3.07871 3.09097 Beta virt. eigenvalues -- 3.11334 3.14050 3.15140 3.17607 3.20716 Beta virt. eigenvalues -- 3.21348 3.23770 3.26828 3.27936 3.30300 Beta virt. eigenvalues -- 3.31272 3.31749 3.32495 3.34523 3.34715 Beta virt. eigenvalues -- 3.37599 3.39373 3.39604 3.39828 3.43753 Beta virt. eigenvalues -- 3.45724 3.46412 3.47068 3.48436 3.48855 Beta virt. eigenvalues -- 3.50030 3.50936 3.51468 3.53201 3.54820 Beta virt. eigenvalues -- 3.55298 3.56009 3.56468 3.58081 3.59424 Beta virt. eigenvalues -- 3.59616 3.61042 3.62408 3.64659 3.65304 Beta virt. eigenvalues -- 3.66768 3.67466 3.68312 3.68907 3.70289 Beta virt. eigenvalues -- 3.70791 3.71981 3.73469 3.73920 3.75315 Beta virt. eigenvalues -- 3.77003 3.77730 3.78138 3.79706 3.80539 Beta virt. eigenvalues -- 3.81123 3.81690 3.83600 3.84347 3.85534 Beta virt. eigenvalues -- 3.86929 3.88875 3.90236 3.90856 3.91640 Beta virt. eigenvalues -- 3.92115 3.93479 3.95065 3.95542 3.97218 Beta virt. eigenvalues -- 3.97959 3.99445 4.00684 4.03319 4.04332 Beta virt. eigenvalues -- 4.05483 4.05709 4.06433 4.07217 4.08672 Beta virt. eigenvalues -- 4.09768 4.10562 4.12433 4.12755 4.13720 Beta virt. eigenvalues -- 4.14768 4.15389 4.19028 4.20052 4.21160 Beta virt. eigenvalues -- 4.22063 4.22372 4.25013 4.25612 4.27471 Beta virt. eigenvalues -- 4.27706 4.28641 4.30230 4.30810 4.32163 Beta virt. eigenvalues -- 4.33454 4.34632 4.35495 4.37665 4.38757 Beta virt. eigenvalues -- 4.40596 4.42172 4.43335 4.45986 4.46370 Beta virt. eigenvalues -- 4.47488 4.48495 4.50481 4.51432 4.53372 Beta virt. eigenvalues -- 4.54684 4.55351 4.55944 4.59446 4.59891 Beta virt. eigenvalues -- 4.61006 4.63452 4.64234 4.65012 4.66339 Beta virt. eigenvalues -- 4.68391 4.69748 4.70904 4.71031 4.72420 Beta virt. eigenvalues -- 4.75086 4.75249 4.75900 4.78546 4.80557 Beta virt. eigenvalues -- 4.81861 4.82709 4.84713 4.85434 4.87896 Beta virt. eigenvalues -- 4.89673 4.90616 4.93316 4.94823 4.95258 Beta virt. eigenvalues -- 4.95749 4.97099 5.00263 5.01032 5.02644 Beta virt. eigenvalues -- 5.03045 5.05525 5.06090 5.06839 5.07707 Beta virt. eigenvalues -- 5.10172 5.12498 5.12807 5.12842 5.15837 Beta virt. eigenvalues -- 5.16236 5.17222 5.18651 5.20707 5.22486 Beta virt. eigenvalues -- 5.23015 5.25347 5.25928 5.27717 5.29300 Beta virt. eigenvalues -- 5.30219 5.30686 5.32457 5.33293 5.35269 Beta virt. eigenvalues -- 5.36929 5.38592 5.39301 5.39922 5.42857 Beta virt. eigenvalues -- 5.45486 5.47162 5.49020 5.51364 5.52855 Beta virt. eigenvalues -- 5.54033 5.57206 5.60054 5.61903 5.62377 Beta virt. eigenvalues -- 5.64159 5.67641 5.71448 5.73892 5.78238 Beta virt. eigenvalues -- 5.80237 5.83191 5.84509 5.85650 5.86383 Beta virt. eigenvalues -- 5.90639 5.91394 5.93470 5.94415 5.99084 Beta virt. eigenvalues -- 6.02881 6.03628 6.05445 6.08415 6.10805 Beta virt. eigenvalues -- 6.14294 6.15895 6.18716 6.30016 6.31636 Beta virt. eigenvalues -- 6.41570 6.44955 6.47301 6.50834 6.53231 Beta virt. eigenvalues -- 6.58374 6.59224 6.62925 6.65562 6.67548 Beta virt. eigenvalues -- 6.68518 6.69887 6.71544 6.74681 6.75667 Beta virt. eigenvalues -- 6.77566 6.79494 6.81776 6.92241 6.99024 Beta virt. eigenvalues -- 7.01070 7.05062 7.05837 7.06315 7.08152 Beta virt. eigenvalues -- 7.14552 7.16835 7.17368 7.24378 7.27426 Beta virt. eigenvalues -- 7.36081 7.38691 7.42097 7.51996 7.53759 Beta virt. eigenvalues -- 7.61354 7.68140 7.82778 7.95508 8.00256 Beta virt. eigenvalues -- 8.08299 8.36012 8.43065 14.38122 14.71996 Beta virt. eigenvalues -- 16.74744 17.37459 17.84548 18.16743 18.24691 Beta virt. eigenvalues -- 18.67880 19.56082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.146197 0.460989 0.466591 0.433019 -0.879718 0.059908 2 H 0.460989 0.368936 0.010137 -0.015478 -0.093819 -0.007080 3 H 0.466591 0.010137 0.382601 -0.003394 -0.041838 -0.031371 4 H 0.433019 -0.015478 -0.003394 0.425684 -0.058698 -0.000832 5 C -0.879718 -0.093819 -0.041838 -0.058698 6.201001 -0.281842 6 C 0.059908 -0.007080 -0.031371 -0.000832 -0.281842 7.317107 7 H -0.104054 -0.004421 -0.040815 0.002921 -0.186126 0.175201 8 H -0.014411 -0.011425 0.010319 0.001304 0.128019 -0.033663 9 C -0.022405 0.008137 0.007483 -0.009234 0.108330 -0.490561 10 H 0.012737 0.001178 0.001152 -0.000003 -0.014498 -0.030045 11 H -0.006385 0.000754 0.000335 -0.002515 -0.002108 -0.054974 12 C -0.004250 -0.000251 -0.000468 0.001662 -0.022117 0.098834 13 H 0.000365 -0.000182 -0.000051 0.000113 -0.012471 0.024657 14 H -0.003025 -0.000241 0.000044 -0.000005 0.020633 -0.036343 15 C -0.115067 -0.022497 -0.001613 -0.014061 -0.168959 -0.077075 16 H 0.030849 -0.000402 0.002139 0.003993 -0.061952 -0.068892 17 H -0.051276 -0.003023 -0.003217 -0.004877 0.052295 -0.019112 18 H -0.021799 -0.000347 -0.003216 -0.007797 -0.089813 0.014019 19 O 0.021706 0.000236 0.026129 0.007558 -0.703050 0.171411 20 H -0.040630 0.000419 -0.006198 -0.003354 0.022788 0.020607 21 O 0.009800 0.000990 -0.000222 0.000288 -0.038903 0.077851 22 O -0.006465 0.004860 0.000550 0.001176 0.011533 -0.177457 7 8 9 10 11 12 1 C -0.104054 -0.014411 -0.022405 0.012737 -0.006385 -0.004250 2 H -0.004421 -0.011425 0.008137 0.001178 0.000754 -0.000251 3 H -0.040815 0.010319 0.007483 0.001152 0.000335 -0.000468 4 H 0.002921 0.001304 -0.009234 -0.000003 -0.002515 0.001662 5 C -0.186126 0.128019 0.108330 -0.014498 -0.002108 -0.022117 6 C 0.175201 -0.033663 -0.490561 -0.030045 -0.054974 0.098834 7 H 1.126381 -0.322958 -0.227219 -0.059817 0.021752 0.020342 8 H -0.322958 0.889505 0.062566 0.031246 -0.057578 -0.105156 9 C -0.227219 0.062566 6.323091 0.517604 0.426958 -0.115389 10 H -0.059817 0.031246 0.517604 0.514236 -0.056668 -0.115742 11 H 0.021752 -0.057578 0.426958 -0.056668 0.460687 0.029550 12 C 0.020342 -0.105156 -0.115389 -0.115742 0.029550 5.737908 13 H -0.003929 0.021497 -0.048899 0.011855 -0.032864 0.363934 14 H -0.002970 -0.015936 0.017124 -0.023836 0.017037 0.420179 15 C 0.051607 -0.044607 -0.032800 -0.009947 0.022419 0.008015 16 H 0.005993 -0.001656 -0.011895 0.000426 -0.009482 -0.001034 17 H 0.019121 -0.050512 0.007940 -0.000861 0.003245 0.003489 18 H 0.005802 -0.008057 0.000612 -0.001084 0.003528 0.001041 19 O -0.030105 0.030994 0.048693 0.013533 0.001610 -0.011657 20 H 0.014353 -0.017030 -0.016119 -0.009682 -0.003584 0.004697 21 O 0.037130 -0.096878 0.024891 0.000619 -0.001497 -0.065207 22 O -0.083993 -0.025341 0.028511 0.009984 -0.000937 -0.014093 13 14 15 16 17 18 1 C 0.000365 -0.003025 -0.115067 0.030849 -0.051276 -0.021799 2 H -0.000182 -0.000241 -0.022497 -0.000402 -0.003023 -0.000347 3 H -0.000051 0.000044 -0.001613 0.002139 -0.003217 -0.003216 4 H 0.000113 -0.000005 -0.014061 0.003993 -0.004877 -0.007797 5 C -0.012471 0.020633 -0.168959 -0.061952 0.052295 -0.089813 6 C 0.024657 -0.036343 -0.077075 -0.068892 -0.019112 0.014019 7 H -0.003929 -0.002970 0.051607 0.005993 0.019121 0.005802 8 H 0.021497 -0.015936 -0.044607 -0.001656 -0.050512 -0.008057 9 C -0.048899 0.017124 -0.032800 -0.011895 0.007940 0.000612 10 H 0.011855 -0.023836 -0.009947 0.000426 -0.000861 -0.001084 11 H -0.032864 0.017037 0.022419 -0.009482 0.003245 0.003528 12 C 0.363934 0.420179 0.008015 -0.001034 0.003489 0.001041 13 H 0.426585 -0.056623 -0.000847 0.002548 -0.000236 -0.000432 14 H -0.056623 0.451451 -0.000302 -0.001642 -0.000332 0.000224 15 C -0.000847 -0.000302 6.385548 0.379437 0.374349 0.492800 16 H 0.002548 -0.001642 0.379437 0.419824 0.001971 -0.028412 17 H -0.000236 -0.000332 0.374349 0.001971 0.371572 0.002781 18 H -0.000432 0.000224 0.492800 -0.028412 0.002781 0.450318 19 O -0.000246 -0.001106 0.056303 0.005097 -0.002980 -0.001400 20 H 0.000071 0.000568 -0.002733 -0.004852 -0.002803 0.013598 21 O 0.012040 -0.018768 0.012026 0.008536 0.005033 0.001623 22 O 0.000772 -0.008651 0.002149 0.002396 0.020994 -0.001350 19 20 21 22 1 C 0.021706 -0.040630 0.009800 -0.006465 2 H 0.000236 0.000419 0.000990 0.004860 3 H 0.026129 -0.006198 -0.000222 0.000550 4 H 0.007558 -0.003354 0.000288 0.001176 5 C -0.703050 0.022788 -0.038903 0.011533 6 C 0.171411 0.020607 0.077851 -0.177457 7 H -0.030105 0.014353 0.037130 -0.083993 8 H 0.030994 -0.017030 -0.096878 -0.025341 9 C 0.048693 -0.016119 0.024891 0.028511 10 H 0.013533 -0.009682 0.000619 0.009984 11 H 0.001610 -0.003584 -0.001497 -0.000937 12 C -0.011657 0.004697 -0.065207 -0.014093 13 H -0.000246 0.000071 0.012040 0.000772 14 H -0.001106 0.000568 -0.018768 -0.008651 15 C 0.056303 -0.002733 0.012026 0.002149 16 H 0.005097 -0.004852 0.008536 0.002396 17 H -0.002980 -0.002803 0.005033 0.020994 18 H -0.001400 0.013598 0.001623 -0.001350 19 O 9.177779 0.116769 0.002027 0.000414 20 H 0.116769 0.750916 -0.000522 -0.001473 21 O 0.002027 -0.000522 8.718408 -0.263101 22 O 0.000414 -0.001473 -0.263101 9.009809 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010602 0.001736 -0.004341 0.002049 -0.016554 0.023578 2 H 0.001736 0.002040 -0.001102 -0.000544 -0.005982 0.005221 3 H -0.004341 -0.001102 0.001244 -0.000344 0.007449 -0.002930 4 H 0.002049 -0.000544 -0.000344 0.004552 0.002017 -0.001972 5 C -0.016554 -0.005982 0.007449 0.002017 0.100920 -0.079468 6 C 0.023578 0.005221 -0.002930 -0.001972 -0.079468 0.863126 7 H 0.008847 0.001806 -0.002511 -0.000311 -0.029167 0.080695 8 H -0.009486 -0.002716 0.002197 -0.000762 0.022370 -0.104559 9 C -0.002731 -0.000069 -0.000209 0.000058 0.009346 -0.098358 10 H 0.001017 0.000158 -0.000136 0.000062 -0.007402 -0.003980 11 H 0.000309 0.000051 -0.000016 0.000019 0.000086 -0.005281 12 C 0.001241 0.000457 -0.000190 -0.000088 -0.003632 0.037275 13 H -0.000322 -0.000072 0.000031 -0.000014 0.001431 -0.002931 14 H -0.000206 -0.000053 0.000010 -0.000017 0.001331 -0.011250 15 C -0.004148 -0.000100 0.000329 -0.002255 0.003327 0.005921 16 H -0.001589 -0.000354 0.000180 0.000186 0.003494 -0.003269 17 H 0.002158 0.000708 -0.000328 0.000020 -0.006912 0.012450 18 H 0.000544 0.000496 -0.000175 -0.001504 -0.010763 0.005320 19 O 0.001109 0.000570 -0.000018 -0.001149 -0.019535 -0.012428 20 H 0.000706 0.000170 -0.000336 0.000011 -0.008253 0.002032 21 O 0.002047 0.000331 -0.000274 -0.000004 -0.010976 0.039823 22 O -0.006688 -0.000974 0.001160 0.000200 0.033721 -0.145003 7 8 9 10 11 12 1 C 0.008847 -0.009486 -0.002731 0.001017 0.000309 0.001241 2 H 0.001806 -0.002716 -0.000069 0.000158 0.000051 0.000457 3 H -0.002511 0.002197 -0.000209 -0.000136 -0.000016 -0.000190 4 H -0.000311 -0.000762 0.000058 0.000062 0.000019 -0.000088 5 C -0.029167 0.022370 0.009346 -0.007402 0.000086 -0.003632 6 C 0.080695 -0.104559 -0.098358 -0.003980 -0.005281 0.037275 7 H -0.044398 0.001709 0.006509 0.010124 -0.003513 0.001311 8 H 0.001709 -0.064499 0.018604 -0.007943 0.005104 -0.013010 9 C 0.006509 0.018604 0.011156 0.014757 0.000853 -0.013354 10 H 0.010124 -0.007943 0.014757 0.026067 0.001588 -0.006030 11 H -0.003513 0.005104 0.000853 0.001588 -0.004694 -0.000754 12 C 0.001311 -0.013010 -0.013354 -0.006030 -0.000754 0.063474 13 H -0.000983 0.000910 0.000837 -0.002745 0.001543 0.000447 14 H -0.001868 0.004489 0.004788 -0.002155 0.000416 -0.004978 15 C -0.002833 0.003587 0.001148 0.000645 -0.000519 -0.000840 16 H -0.001380 0.002203 0.001587 0.000077 0.000107 -0.000945 17 H 0.001072 0.000050 -0.001307 0.000391 -0.000603 0.000895 18 H 0.000562 -0.000420 -0.000764 -0.000050 -0.000134 0.000415 19 O 0.005987 -0.002747 0.004283 0.001291 0.000389 -0.000144 20 H 0.001576 -0.000939 -0.000865 -0.000112 0.000073 0.000149 21 O 0.004559 -0.005312 -0.010888 0.002352 -0.003153 -0.015127 22 O -0.021484 -0.001531 0.029675 -0.001819 0.003501 -0.009297 13 14 15 16 17 18 1 C -0.000322 -0.000206 -0.004148 -0.001589 0.002158 0.000544 2 H -0.000072 -0.000053 -0.000100 -0.000354 0.000708 0.000496 3 H 0.000031 0.000010 0.000329 0.000180 -0.000328 -0.000175 4 H -0.000014 -0.000017 -0.002255 0.000186 0.000020 -0.001504 5 C 0.001431 0.001331 0.003327 0.003494 -0.006912 -0.010763 6 C -0.002931 -0.011250 0.005921 -0.003269 0.012450 0.005320 7 H -0.000983 -0.001868 -0.002833 -0.001380 0.001072 0.000562 8 H 0.000910 0.004489 0.003587 0.002203 0.000050 -0.000420 9 C 0.000837 0.004788 0.001148 0.001587 -0.001307 -0.000764 10 H -0.002745 -0.002155 0.000645 0.000077 0.000391 -0.000050 11 H 0.001543 0.000416 -0.000519 0.000107 -0.000603 -0.000134 12 C 0.000447 -0.004978 -0.000840 -0.000945 0.000895 0.000415 13 H -0.002654 0.001566 -0.000048 -0.000050 -0.000146 -0.000008 14 H 0.001566 0.001212 0.000010 -0.000012 -0.000100 0.000070 15 C -0.000048 0.000010 0.003080 0.000304 -0.001109 0.000714 16 H -0.000050 -0.000012 0.000304 0.002526 -0.001161 -0.002884 17 H -0.000146 -0.000100 -0.001109 -0.001161 0.000295 0.001356 18 H -0.000008 0.000070 0.000714 -0.002884 0.001356 0.007983 19 O -0.000144 -0.000054 -0.001618 0.000753 -0.000159 0.000410 20 H 0.000021 0.000062 -0.000021 -0.001037 0.000367 0.000387 21 O 0.000211 -0.002012 0.000233 -0.000684 0.001396 0.000618 22 O 0.000958 0.006193 -0.001395 0.001307 -0.005751 -0.001281 19 20 21 22 1 C 0.001109 0.000706 0.002047 -0.006688 2 H 0.000570 0.000170 0.000331 -0.000974 3 H -0.000018 -0.000336 -0.000274 0.001160 4 H -0.001149 0.000011 -0.000004 0.000200 5 C -0.019535 -0.008253 -0.010976 0.033721 6 C -0.012428 0.002032 0.039823 -0.145003 7 H 0.005987 0.001576 0.004559 -0.021484 8 H -0.002747 -0.000939 -0.005312 -0.001531 9 C 0.004283 -0.000865 -0.010888 0.029675 10 H 0.001291 -0.000112 0.002352 -0.001819 11 H 0.000389 0.000073 -0.003153 0.003501 12 C -0.000144 0.000149 -0.015127 -0.009297 13 H -0.000144 0.000021 0.000211 0.000958 14 H -0.000054 0.000062 -0.002012 0.006193 15 C -0.001618 -0.000021 0.000233 -0.001395 16 H 0.000753 -0.001037 -0.000684 0.001307 17 H -0.000159 0.000367 0.001396 -0.005751 18 H 0.000410 0.000387 0.000618 -0.001281 19 O 0.060205 0.004971 0.000859 -0.002118 20 H 0.004971 -0.003720 0.000007 0.000086 21 O 0.000859 0.000007 0.106397 -0.041188 22 O -0.002118 0.000086 -0.041188 0.553064 Mulliken charges and spin densities: 1 2 1 C -1.372679 0.009875 2 H 0.302529 0.001776 3 H 0.224923 -0.000310 4 H 0.242528 0.000210 5 C 2.111312 -0.013151 6 C -0.650348 0.604012 7 H 0.585803 0.016309 8 H 0.629757 -0.152701 9 C -0.607421 -0.024942 10 H 0.207612 0.026156 11 H 0.240718 -0.004629 12 C -0.234286 0.037276 13 H 0.292345 -0.002164 14 H 0.242519 -0.002559 15 C -1.294146 0.004412 16 H 0.327010 -0.000641 17 H 0.276436 0.003581 18 H 0.177360 0.000893 19 O -0.929716 0.040714 20 H 0.164196 -0.004665 21 O -0.426166 0.069214 22 O -0.510286 0.391335 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.602699 0.011551 5 C 2.111312 -0.013151 6 C -0.064545 0.620320 9 C -0.159091 -0.003416 12 C 0.300578 0.032554 15 C -0.513340 0.008245 19 O -0.765520 0.036049 21 O -0.426166 0.069214 22 O 0.119471 0.238634 APT charges: 1 1 C 0.005422 2 H 0.008967 3 H -0.004062 4 H -0.009343 5 C 0.536505 6 C 0.226937 7 H -0.042445 8 H -0.177027 9 C -0.097078 10 H 0.017059 11 H -0.012541 12 C 0.437852 13 H -0.000504 14 H -0.032171 15 C -0.041028 16 H -0.014767 17 H 0.019331 18 H -0.000129 19 O -0.700086 20 H 0.236419 21 O -0.406577 22 O 0.049267 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000983 5 C 0.536505 6 C 0.184493 9 C -0.092561 12 C 0.405177 15 C -0.036593 19 O -0.463668 21 O -0.406577 22 O -0.127760 Electronic spatial extent (au): = 1385.6957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0117 Y= 2.4341 Z= 0.1259 Tot= 2.4374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2918 YY= -55.6980 ZZ= -55.1057 XY= -8.6448 XZ= 3.0009 YZ= 1.8696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5933 YY= 2.0005 ZZ= 2.5928 XY= -8.6448 XZ= 3.0009 YZ= 1.8696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0536 YYY= 9.7854 ZZZ= -1.6664 XYY= 0.8688 XXY= 5.1563 XXZ= 1.6838 XZZ= -0.3481 YZZ= 2.1677 YYZ= 4.8885 XYZ= 3.2820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1152.0066 YYYY= -370.5960 ZZZZ= -259.4419 XXXY= -37.6941 XXXZ= 13.0788 YYYX= 19.9806 YYYZ= 6.3131 ZZZX= -2.5908 ZZZY= 1.1311 XXYY= -257.0413 XXZZ= -228.7164 YYZZ= -105.9012 XXYZ= 7.8613 YYXZ= 4.8172 ZZXY= 3.6123 N-N= 5.084411077520D+02 E-N=-2.097053903382D+03 KE= 4.592865953629D+02 Exact polarizability: 113.751 1.861 90.372 -2.862 0.617 81.280 Approx polarizability: 107.185 4.895 103.047 -5.933 1.505 92.251 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00004 -0.04702 -0.01678 -0.01568 2 H(1) 0.00024 1.06265 0.37918 0.35446 3 H(1) -0.00002 -0.09113 -0.03252 -0.03040 4 H(1) -0.00021 -0.93727 -0.33444 -0.31264 5 C(13) 0.00136 1.52794 0.54521 0.50967 6 C(13) 0.06254 70.30750 25.08746 23.45206 7 H(1) -0.00409 -18.27066 -6.51943 -6.09444 8 H(1) -0.02300 -102.78814 -36.67736 -34.28643 9 C(13) -0.00228 -2.55920 -0.91318 -0.85366 10 H(1) 0.01490 66.62201 23.77239 22.22271 11 H(1) 0.00023 1.01668 0.36278 0.33913 12 C(13) 0.00374 4.20065 1.49890 1.40119 13 H(1) -0.00026 -1.17619 -0.41970 -0.39234 14 H(1) 0.00022 0.96782 0.34534 0.32283 15 C(13) 0.00138 1.54803 0.55238 0.51637 16 H(1) -0.00008 -0.36816 -0.13137 -0.12280 17 H(1) 0.00020 0.91378 0.32606 0.30481 18 H(1) 0.00014 0.63806 0.22767 0.21283 19 O(17) 0.01657 -10.04590 -3.58463 -3.35095 20 H(1) -0.00074 -3.29033 -1.17407 -1.09754 21 O(17) 0.02009 -12.18042 -4.34628 -4.06295 22 O(17) 0.03605 -21.85124 -7.79707 -7.28879 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008740 -0.002277 -0.006464 2 Atom 0.003334 0.002106 -0.005440 3 Atom 0.004684 -0.002347 -0.002337 4 Atom 0.003355 -0.000962 -0.002392 5 Atom 0.010175 -0.008129 -0.002046 6 Atom -0.048360 0.370217 -0.321857 7 Atom -0.030316 -0.015918 0.046234 8 Atom 0.071094 0.032314 -0.103408 9 Atom -0.004857 0.025675 -0.020818 10 Atom -0.004676 0.007774 -0.003097 11 Atom -0.005152 0.003584 0.001567 12 Atom 0.032155 0.000804 -0.032960 13 Atom 0.001493 0.003104 -0.004597 14 Atom 0.002728 -0.000784 -0.001944 15 Atom 0.000049 -0.005914 0.005865 16 Atom -0.001946 -0.003491 0.005436 17 Atom -0.000990 -0.002807 0.003798 18 Atom 0.001121 -0.001954 0.000833 19 Atom 0.156062 -0.086979 -0.069082 20 Atom -0.000147 0.001122 -0.000975 21 Atom 0.390488 -0.150807 -0.239682 22 Atom 1.029324 -0.141789 -0.887534 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003915 -0.001618 -0.000573 2 Atom -0.006006 -0.000682 0.000481 3 Atom -0.002725 -0.003990 0.001553 4 Atom -0.002069 0.000737 -0.000372 5 Atom -0.007759 0.011442 -0.005241 6 Atom 0.463859 -0.084851 -0.129749 7 Atom 0.018550 -0.006572 0.000538 8 Atom 0.154925 -0.046254 -0.034650 9 Atom 0.016841 -0.004301 0.001151 10 Atom -0.004849 0.000945 -0.002459 11 Atom -0.000269 -0.002118 0.007509 12 Atom 0.030816 -0.014749 -0.007008 13 Atom -0.005376 -0.003491 0.002981 14 Atom -0.004297 0.004768 -0.004006 15 Atom 0.000063 0.008804 -0.001248 16 Atom 0.001298 0.003337 0.001455 17 Atom -0.001180 0.005209 -0.004796 18 Atom -0.000508 0.003137 -0.001004 19 Atom 0.081880 0.104659 0.034996 20 Atom 0.002097 0.001574 0.010680 21 Atom 0.208472 0.058509 -0.015536 22 Atom 1.222760 -0.126346 -0.073825 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0069 -0.925 -0.330 -0.309 0.1628 0.2562 0.9528 1 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 0.2618 0.9199 -0.2921 Bcc 0.0101 1.356 0.484 0.452 0.9513 -0.2970 -0.0827 Baa -0.0055 -2.931 -1.046 -0.978 0.0738 -0.0048 0.9973 2 H(1) Bbb -0.0033 -1.768 -0.631 -0.590 0.6671 0.7435 -0.0458 Bcc 0.0088 4.698 1.676 1.567 0.7413 -0.6687 -0.0581 Baa -0.0042 -2.256 -0.805 -0.753 0.3170 -0.2870 0.9040 3 H(1) Bbb -0.0033 -1.735 -0.619 -0.579 0.3885 0.9088 0.1523 Bcc 0.0075 3.991 1.424 1.331 0.8652 -0.3030 -0.3995 Baa -0.0025 -1.334 -0.476 -0.445 -0.0762 0.1363 0.9877 4 H(1) Bbb -0.0018 -0.954 -0.340 -0.318 0.3836 0.9184 -0.0971 Bcc 0.0043 2.288 0.816 0.763 0.9204 -0.3714 0.1223 Baa -0.0113 -1.519 -0.542 -0.507 0.1631 0.9315 0.3253 5 C(13) Bbb -0.0088 -1.183 -0.422 -0.394 -0.5613 -0.1835 0.8070 Bcc 0.0201 2.701 0.964 0.901 0.8114 -0.3142 0.4929 Baa -0.3482 -46.730 -16.675 -15.588 0.8248 -0.4779 0.3023 6 C(13) Bbb -0.3452 -46.329 -16.531 -15.454 -0.1789 0.2867 0.9412 Bcc 0.6935 93.059 33.206 31.041 0.5364 0.8303 -0.1509 Baa -0.0434 -23.147 -8.259 -7.721 0.8264 -0.5594 0.0640 7 H(1) Bbb -0.0034 -1.830 -0.653 -0.611 0.5560 0.8287 0.0646 Bcc 0.0468 24.977 8.912 8.331 -0.0891 -0.0178 0.9959 Baa -0.1156 -61.673 -22.007 -20.572 0.3719 -0.1761 0.9114 8 H(1) Bbb -0.1026 -54.727 -19.528 -18.255 -0.5609 0.7397 0.3718 Bcc 0.2182 116.400 41.534 38.827 0.7396 0.6495 -0.1764 Baa -0.0227 -3.045 -1.087 -1.016 0.3616 -0.1478 0.9206 9 C(13) Bbb -0.0105 -1.403 -0.501 -0.468 0.8392 -0.3787 -0.3904 Bcc 0.0331 4.448 1.587 1.484 0.4063 0.9136 -0.0129 Baa -0.0063 -3.385 -1.208 -1.129 0.9470 0.3193 -0.0340 10 H(1) Bbb -0.0036 -1.934 -0.690 -0.645 -0.0316 0.1979 0.9797 Bcc 0.0100 5.319 1.898 1.774 -0.3196 0.9268 -0.1975 Baa -0.0066 -3.510 -1.252 -1.171 0.7419 -0.3857 0.5485 11 H(1) Bbb -0.0037 -1.996 -0.712 -0.666 0.6625 0.5479 -0.5108 Bcc 0.0103 5.506 1.965 1.836 -0.1035 0.7423 0.6620 Baa -0.0361 -4.851 -1.731 -1.618 0.2046 0.0150 0.9787 12 C(13) Bbb -0.0179 -2.407 -0.859 -0.803 -0.5021 0.8600 0.0917 Bcc 0.0541 7.258 2.590 2.421 0.8403 0.5101 -0.1835 Baa -0.0062 -3.324 -1.186 -1.109 0.3564 -0.0917 0.9298 13 H(1) Bbb -0.0030 -1.600 -0.571 -0.534 0.6870 0.7002 -0.1943 Bcc 0.0092 4.923 1.757 1.642 -0.6332 0.7080 0.3126 Baa -0.0056 -2.985 -1.065 -0.996 -0.2224 0.4988 0.8377 14 H(1) Bbb -0.0035 -1.868 -0.667 -0.623 0.6692 0.7029 -0.2409 Bcc 0.0091 4.854 1.732 1.619 0.7090 -0.5071 0.4901 Baa -0.0069 -0.931 -0.332 -0.311 -0.6139 0.6244 0.4829 15 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 0.5320 0.7792 -0.3313 Bcc 0.0123 1.648 0.588 0.550 0.5832 -0.0536 0.8106 Baa -0.0043 -2.271 -0.810 -0.757 -0.5644 0.8224 0.0709 16 H(1) Bbb -0.0028 -1.485 -0.530 -0.495 0.7406 0.5424 -0.3967 Bcc 0.0070 3.755 1.340 1.253 0.3647 0.1714 0.9152 Baa -0.0060 -3.199 -1.142 -1.067 -0.4291 0.6999 0.5710 17 H(1) Bbb -0.0030 -1.611 -0.575 -0.537 0.7757 0.6094 -0.1640 Bcc 0.0090 4.810 1.716 1.604 0.4627 -0.3725 0.8044 Baa -0.0025 -1.344 -0.480 -0.448 -0.4193 0.6839 0.5971 18 H(1) Bbb -0.0018 -0.949 -0.339 -0.317 0.5707 0.7101 -0.4125 Bcc 0.0043 2.293 0.818 0.765 0.7061 -0.1678 0.6880 Baa -0.1142 8.261 2.948 2.755 -0.0188 0.8104 -0.5855 19 O(17) Bbb -0.1086 7.859 2.804 2.622 -0.4483 0.5167 0.7295 Bcc 0.2228 -16.120 -5.752 -5.377 0.8937 0.2762 0.3536 Baa -0.0107 -5.690 -2.030 -1.898 0.0238 -0.6736 0.7387 20 H(1) Bbb -0.0007 -0.391 -0.139 -0.130 0.9751 -0.1475 -0.1659 Bcc 0.0114 6.080 2.170 2.028 0.2207 0.7242 0.6533 Baa -0.2677 19.371 6.912 6.461 -0.2426 0.5399 0.8060 21 O(17) Bbb -0.1974 14.282 5.096 4.764 -0.2179 0.7793 -0.5876 Bcc 0.4651 -33.653 -12.008 -11.225 0.9453 0.3182 0.0715 Baa -0.9133 66.085 23.581 22.044 -0.5262 0.8087 -0.2629 22 O(17) Bbb -0.8941 64.700 23.086 21.581 -0.0960 0.2506 0.9633 Bcc 1.8074 -130.785 -46.667 -43.625 0.8449 0.5321 -0.0542 --------------------------------------------------------------------------------- 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 ----1834.1415 -5.7145 -4.1489 -0.0010 -0.0008 -0.0005 Low frequencies --- 7.0886 54.5766 63.9471 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.7620427 21.3321927 38.5127092 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 -- -1834.1415 54.5640 63.9308 Red. masses -- 1.1074 3.3345 3.8411 Frc consts -- 2.1949 0.0058 0.0092 IR Inten -- 855.4740 3.1324 3.1476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.13 -0.10 0.07 0.08 0.05 -0.05 2 1 0.00 0.00 0.00 -0.18 -0.07 0.25 0.15 0.01 -0.01 3 1 0.00 0.00 0.00 -0.22 -0.24 0.01 -0.02 0.07 -0.06 4 1 0.00 0.00 0.00 -0.09 -0.10 0.00 0.13 0.11 -0.13 5 6 0.00 0.01 0.00 0.01 0.03 0.02 0.07 -0.01 0.02 6 6 -0.04 -0.06 0.01 0.00 0.09 0.06 -0.01 -0.10 0.13 7 1 0.06 0.10 0.01 0.00 0.19 0.06 -0.10 -0.15 0.12 8 1 0.76 0.61 -0.18 0.03 0.05 -0.06 -0.04 -0.08 0.20 9 6 0.00 0.01 0.00 -0.04 0.01 0.15 0.02 -0.07 0.13 10 1 -0.02 0.01 0.02 -0.05 0.07 0.24 0.18 0.00 0.23 11 1 0.00 0.01 0.00 -0.07 -0.09 0.18 -0.09 -0.22 0.20 12 6 0.00 0.00 0.00 -0.03 -0.03 0.05 -0.02 0.04 -0.14 13 1 -0.01 -0.01 0.00 -0.06 -0.11 0.10 -0.08 0.09 -0.27 14 1 0.01 -0.01 0.00 0.01 0.07 0.02 0.17 0.05 -0.21 15 6 0.00 0.00 0.00 0.06 0.17 0.07 0.23 -0.02 0.04 16 1 0.00 0.00 0.00 0.28 0.32 0.06 0.21 -0.06 0.08 17 1 0.00 0.00 0.00 -0.12 0.30 0.18 0.31 -0.07 0.09 18 1 0.00 0.00 0.00 0.06 0.00 -0.01 0.28 0.07 -0.04 19 8 0.00 0.00 0.00 0.11 -0.05 -0.13 -0.02 0.05 -0.05 20 1 0.00 0.00 0.00 0.16 0.06 -0.22 -0.02 0.02 -0.02 21 8 0.02 -0.02 -0.01 -0.02 -0.10 -0.08 -0.23 0.05 -0.11 22 8 -0.04 0.00 0.02 0.03 0.00 -0.16 -0.11 -0.01 0.06 4 5 6 A A A Frequencies -- 141.5536 215.5306 254.7116 Red. masses -- 3.6286 1.1037 1.1604 Frc consts -- 0.0428 0.0302 0.0444 IR Inten -- 2.3257 4.4971 5.2680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.11 -0.04 -0.02 0.00 -0.04 -0.02 0.01 2 1 -0.26 0.07 -0.18 -0.24 0.10 -0.31 0.12 -0.12 0.38 3 1 -0.13 0.07 -0.08 0.24 0.15 0.10 -0.38 -0.23 -0.11 4 1 -0.16 -0.16 -0.14 -0.18 -0.32 0.17 0.12 0.26 -0.22 5 6 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 6 6 -0.01 0.13 0.03 0.00 0.01 0.02 -0.01 0.03 0.01 7 1 -0.03 0.16 0.02 0.01 -0.02 0.02 0.01 0.05 0.02 8 1 0.09 0.11 0.08 0.01 0.00 0.02 0.02 0.02 -0.01 9 6 -0.07 0.06 0.03 -0.02 0.01 -0.02 -0.01 0.04 0.00 10 1 -0.06 0.11 0.11 -0.03 -0.01 -0.06 -0.01 0.03 -0.01 11 1 -0.20 -0.03 0.09 -0.01 0.07 -0.03 -0.03 0.05 0.00 12 6 -0.03 -0.06 -0.18 -0.01 -0.01 0.01 0.00 0.01 -0.02 13 1 -0.21 -0.06 -0.39 -0.01 -0.01 0.02 -0.02 -0.01 -0.03 14 1 0.18 -0.22 -0.24 -0.03 0.00 0.01 0.02 -0.01 -0.02 15 6 -0.03 -0.05 -0.03 0.05 0.02 0.02 0.02 -0.04 0.01 16 1 0.08 -0.01 0.03 -0.31 -0.15 -0.06 -0.27 -0.21 -0.02 17 1 -0.14 0.03 -0.07 0.40 -0.21 0.03 0.34 -0.25 -0.02 18 1 -0.04 -0.19 -0.06 0.09 0.43 0.09 0.07 0.29 0.05 19 8 0.11 -0.05 0.06 0.02 -0.01 -0.02 -0.02 -0.01 0.01 20 1 0.19 -0.06 0.12 0.15 -0.06 0.13 -0.17 0.08 -0.18 21 8 -0.02 0.02 -0.03 0.00 -0.01 -0.01 0.03 0.01 -0.01 22 8 0.19 -0.04 0.21 0.00 0.00 -0.02 0.04 0.01 -0.01 7 8 9 A A A Frequencies -- 273.3430 289.5964 301.3002 Red. masses -- 1.8768 3.9196 1.1915 Frc consts -- 0.0826 0.1937 0.0637 IR Inten -- 9.0403 21.5104 71.7239 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.06 0.14 0.06 -0.01 -0.04 0.02 -0.03 2 1 0.02 0.01 -0.08 0.26 -0.02 0.06 -0.13 0.07 -0.20 3 1 0.29 0.01 0.11 0.08 0.02 -0.03 0.08 0.15 0.03 4 1 -0.05 -0.09 0.25 0.17 0.22 -0.02 -0.09 -0.16 0.03 5 6 -0.02 -0.01 -0.05 0.08 0.04 -0.03 -0.01 -0.01 0.04 6 6 0.00 0.02 -0.03 0.02 0.04 -0.02 0.00 -0.01 0.02 7 1 -0.04 0.13 -0.03 -0.03 -0.01 -0.03 0.03 -0.04 0.03 8 1 0.01 0.03 -0.03 -0.03 0.05 0.07 0.01 -0.01 0.01 9 6 0.05 -0.02 0.15 -0.10 -0.02 -0.04 -0.01 0.01 -0.04 10 1 0.11 0.11 0.33 -0.21 -0.07 -0.11 -0.02 -0.02 -0.09 11 1 0.03 -0.24 0.21 -0.08 0.08 -0.08 -0.02 0.07 -0.05 12 6 0.05 0.02 0.00 -0.13 -0.03 0.06 0.00 0.00 -0.01 13 1 0.01 0.01 -0.04 -0.06 -0.01 0.13 0.00 0.00 -0.01 14 1 0.14 0.05 -0.04 -0.21 0.01 0.09 -0.01 -0.03 0.00 15 6 -0.13 -0.01 -0.06 -0.07 0.02 -0.06 0.06 -0.03 0.05 16 1 -0.31 -0.09 -0.11 -0.29 -0.06 -0.15 0.19 0.02 0.10 17 1 -0.01 -0.10 -0.15 0.07 -0.08 -0.15 -0.02 0.02 0.08 18 1 -0.16 0.12 0.06 -0.11 0.19 0.10 0.08 -0.12 -0.04 19 8 -0.04 0.00 -0.08 0.30 -0.09 0.06 0.00 -0.02 0.04 20 1 -0.29 0.16 -0.42 -0.01 0.21 -0.47 -0.53 0.29 -0.64 21 8 -0.02 0.01 -0.02 -0.15 -0.04 0.03 0.03 0.01 0.01 22 8 0.05 -0.01 0.05 -0.07 0.03 0.03 0.00 0.01 -0.02 10 11 12 A A A Frequencies -- 361.5134 390.3769 412.4832 Red. masses -- 2.5226 3.0460 3.0397 Frc consts -- 0.1942 0.2735 0.3047 IR Inten -- 2.0130 0.5546 12.1484 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.16 0.07 0.05 0.00 0.08 0.10 -0.06 2 1 0.06 -0.05 0.15 0.18 -0.02 -0.09 0.32 -0.04 -0.26 3 1 0.32 -0.18 0.17 0.09 0.14 0.03 0.01 0.39 0.02 4 1 -0.03 -0.04 0.39 0.07 0.15 0.03 0.14 0.27 -0.11 5 6 0.00 0.01 -0.01 -0.02 -0.02 0.01 -0.05 -0.09 0.09 6 6 -0.02 0.09 -0.01 -0.04 0.03 0.04 -0.04 -0.01 0.14 7 1 0.04 0.14 -0.01 -0.01 0.15 0.05 -0.02 -0.07 0.14 8 1 0.00 0.11 -0.04 -0.11 -0.07 -0.12 0.07 0.03 0.11 9 6 -0.11 0.06 -0.04 -0.07 0.00 0.07 -0.02 0.11 -0.01 10 1 -0.16 0.05 -0.06 0.03 0.08 0.19 -0.04 -0.04 -0.22 11 1 -0.13 0.10 -0.04 -0.23 -0.15 0.15 -0.02 0.34 -0.08 12 6 -0.11 0.00 0.00 -0.02 -0.08 -0.14 -0.01 0.04 0.03 13 1 -0.12 -0.03 0.02 -0.24 -0.03 -0.44 -0.01 -0.03 0.12 14 1 -0.14 -0.03 0.01 0.20 -0.45 -0.17 -0.05 0.14 0.03 15 6 0.12 -0.16 -0.04 -0.01 0.01 0.03 -0.08 -0.04 0.12 16 1 0.25 -0.23 0.17 -0.05 0.01 -0.01 -0.09 0.01 0.05 17 1 0.05 -0.13 -0.15 0.01 -0.01 0.04 -0.13 0.00 0.12 18 1 0.16 -0.35 -0.20 -0.02 0.05 0.04 -0.12 -0.07 0.20 19 8 -0.03 0.03 -0.08 0.04 -0.07 -0.04 -0.04 -0.13 -0.17 20 1 0.08 -0.03 0.05 0.15 -0.04 0.00 0.23 -0.09 -0.05 21 8 -0.01 0.01 0.01 0.19 0.07 0.13 -0.01 -0.01 -0.06 22 8 0.05 0.06 0.00 -0.16 0.03 -0.08 0.11 0.00 0.00 13 14 15 A A A Frequencies -- 434.6032 503.7176 521.1989 Red. masses -- 2.5463 4.3242 2.3829 Frc consts -- 0.2834 0.6464 0.3814 IR Inten -- 1.2990 7.7573 4.7261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.04 0.00 0.07 0.08 -0.09 0.15 0.07 2 1 -0.25 0.13 0.13 0.11 0.00 0.06 -0.02 0.11 0.00 3 1 -0.16 -0.03 0.01 0.14 0.03 0.09 -0.13 0.26 0.09 4 1 -0.08 -0.10 -0.05 -0.06 0.22 0.25 -0.06 0.21 0.03 5 6 0.07 0.12 0.06 -0.11 0.03 -0.05 -0.10 0.05 0.07 6 6 0.03 -0.04 0.12 -0.11 0.10 -0.04 0.02 -0.01 -0.16 7 1 -0.04 -0.20 0.11 -0.12 0.16 -0.04 0.22 0.10 -0.14 8 1 0.02 -0.08 0.14 -0.18 -0.06 -0.16 -0.04 -0.01 -0.18 9 6 0.05 0.01 -0.01 0.08 0.23 0.01 0.02 -0.14 -0.05 10 1 0.03 -0.10 -0.17 -0.08 0.13 -0.13 0.10 0.05 0.23 11 1 0.05 0.18 -0.06 0.20 0.36 -0.06 0.07 -0.46 0.04 12 6 0.06 -0.03 -0.01 0.15 0.02 0.02 -0.01 0.03 0.00 13 1 0.03 -0.01 -0.07 0.03 -0.08 0.00 0.14 0.06 0.14 14 1 0.12 -0.07 -0.02 0.27 0.11 -0.04 -0.18 0.12 0.05 15 6 -0.08 -0.12 -0.02 0.07 0.00 -0.05 0.02 -0.05 0.09 16 1 -0.18 -0.28 0.11 0.17 -0.02 0.07 0.05 -0.17 0.29 17 1 -0.13 -0.12 -0.41 0.13 -0.03 0.05 0.11 -0.12 0.05 18 1 -0.18 -0.32 0.12 0.18 0.04 -0.27 0.10 -0.05 -0.09 19 8 0.08 0.12 -0.11 0.04 -0.07 0.04 0.05 -0.05 -0.06 20 1 0.20 0.17 -0.10 0.06 0.01 -0.04 0.26 0.06 -0.06 21 8 0.01 -0.02 0.01 0.00 -0.04 -0.07 0.01 0.03 -0.01 22 8 -0.07 -0.04 -0.02 -0.15 -0.28 0.06 0.01 -0.01 0.03 16 17 18 A A A Frequencies -- 542.9686 605.6577 766.3752 Red. masses -- 2.5664 2.6322 2.3759 Frc consts -- 0.4458 0.5689 0.8222 IR Inten -- 6.8074 0.6832 3.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.06 -0.08 -0.06 -0.07 0.08 0.07 2 1 0.00 -0.02 -0.08 -0.04 -0.03 -0.04 -0.04 0.07 0.05 3 1 -0.08 0.06 -0.04 -0.02 -0.08 -0.07 -0.05 0.12 0.08 4 1 0.07 -0.08 -0.16 0.09 -0.20 -0.16 -0.08 0.13 0.10 5 6 0.05 -0.05 0.06 0.11 -0.02 0.04 0.00 -0.01 0.02 6 6 0.16 0.14 -0.08 0.03 0.03 0.01 0.11 0.00 0.14 7 1 0.48 0.50 -0.05 0.25 0.31 0.03 0.41 0.43 0.18 8 1 -0.11 0.18 -0.27 -0.11 -0.09 -0.23 -0.05 -0.03 -0.15 9 6 0.06 0.03 -0.03 -0.08 0.02 -0.01 0.00 -0.11 0.02 10 1 -0.17 0.00 -0.07 0.08 0.10 0.12 0.04 -0.29 -0.23 11 1 0.08 0.13 -0.06 -0.20 -0.14 0.07 -0.14 0.20 -0.03 12 6 0.06 -0.10 0.02 -0.12 0.10 -0.02 -0.01 0.00 -0.01 13 1 0.01 0.01 -0.17 0.04 -0.02 0.31 0.10 0.04 0.07 14 1 0.19 -0.20 -0.02 -0.41 0.31 0.06 -0.11 0.08 0.01 15 6 -0.01 -0.02 0.09 -0.01 -0.01 0.05 0.03 0.05 -0.20 16 1 -0.04 0.00 0.03 -0.10 0.01 -0.05 0.01 0.08 -0.27 17 1 -0.02 -0.01 0.08 -0.07 0.02 -0.04 0.00 0.07 -0.23 18 1 -0.04 -0.01 0.17 -0.10 -0.04 0.24 0.01 0.05 -0.16 19 8 -0.07 0.02 -0.05 0.01 0.07 -0.02 -0.06 -0.09 0.01 20 1 -0.05 -0.02 0.00 -0.05 0.02 0.01 -0.05 -0.08 -0.01 21 8 -0.13 -0.05 0.06 0.10 0.06 -0.07 0.01 0.03 -0.02 22 8 -0.07 0.02 0.02 -0.06 -0.17 0.06 -0.01 0.00 0.02 19 20 21 A A A Frequencies -- 845.5102 892.2467 920.3537 Red. masses -- 1.8845 2.1314 2.4721 Frc consts -- 0.7938 0.9997 1.2337 IR Inten -- 9.5841 8.4042 15.5067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 -0.01 -0.06 -0.06 -0.04 -0.06 -0.02 2 1 -0.07 0.08 0.04 0.22 -0.19 -0.08 0.26 -0.24 -0.18 3 1 -0.09 0.08 0.04 0.19 -0.08 -0.03 0.07 0.10 0.05 4 1 0.01 -0.02 -0.04 -0.07 0.19 0.16 -0.05 0.22 0.10 5 6 0.06 0.00 0.03 -0.09 0.00 -0.04 -0.13 -0.07 0.00 6 6 0.07 0.05 0.03 0.04 0.13 0.11 0.04 -0.05 0.07 7 1 -0.02 -0.40 0.01 -0.11 -0.10 0.10 0.26 0.14 0.09 8 1 0.09 0.08 0.24 0.10 0.06 0.22 -0.04 0.01 -0.09 9 6 0.07 0.13 -0.09 0.00 -0.07 -0.05 0.12 0.06 -0.02 10 1 0.21 0.44 0.36 -0.14 0.01 0.06 0.55 0.03 -0.04 11 1 -0.10 -0.36 0.10 -0.22 -0.12 0.02 0.04 -0.02 0.02 12 6 -0.05 -0.03 -0.04 0.11 -0.11 -0.05 -0.13 0.07 -0.03 13 1 0.08 -0.03 0.11 0.50 -0.01 0.29 -0.19 0.07 -0.10 14 1 -0.27 -0.06 0.06 -0.29 0.11 0.08 -0.13 -0.10 -0.01 15 6 0.03 0.02 -0.06 -0.05 -0.02 0.02 -0.05 -0.01 -0.04 16 1 -0.03 0.03 -0.12 0.06 0.01 0.08 0.09 0.02 0.04 17 1 -0.02 0.05 -0.15 0.03 -0.05 0.20 0.04 -0.05 0.19 18 1 -0.03 -0.01 0.05 0.05 0.06 -0.15 0.09 0.10 -0.29 19 8 -0.06 -0.08 0.00 0.02 0.05 -0.01 0.08 0.12 0.00 20 1 -0.06 -0.08 0.00 0.01 0.03 0.01 0.04 0.10 0.00 21 8 -0.02 -0.06 0.04 0.02 0.02 -0.05 -0.03 -0.07 0.09 22 8 -0.03 -0.01 -0.01 -0.06 0.04 0.04 0.04 -0.03 -0.03 22 23 24 A A A Frequencies -- 951.6655 964.3605 983.1202 Red. masses -- 1.5124 3.0036 2.2030 Frc consts -- 0.8070 1.6458 1.2545 IR Inten -- 2.4385 41.9849 25.7003 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.03 -0.02 0.00 0.05 0.07 0.00 -0.10 2 1 0.18 -0.19 -0.31 0.01 -0.01 -0.09 -0.10 0.09 0.16 3 1 -0.19 0.31 0.11 -0.15 0.20 0.08 0.22 -0.39 -0.19 4 1 0.20 -0.10 -0.28 0.06 -0.01 -0.11 -0.03 -0.12 0.06 5 6 -0.03 0.03 0.09 -0.01 -0.04 0.00 -0.01 0.16 -0.05 6 6 -0.02 -0.01 0.00 0.12 0.00 -0.06 0.05 0.04 0.03 7 1 0.04 -0.04 0.00 -0.07 -0.29 -0.08 -0.05 0.09 0.02 8 1 -0.01 0.00 -0.01 -0.03 -0.05 0.11 0.06 -0.01 0.09 9 6 -0.04 0.00 -0.01 0.11 0.04 0.09 0.09 -0.04 0.02 10 1 -0.10 0.04 0.04 -0.06 -0.07 -0.07 0.26 -0.16 -0.16 11 1 0.00 -0.06 0.00 0.26 0.21 0.00 0.08 0.12 -0.02 12 6 0.04 0.00 0.01 -0.16 -0.14 0.05 -0.09 0.02 -0.03 13 1 0.04 0.02 -0.01 -0.43 -0.47 0.13 -0.09 0.02 -0.02 14 1 0.05 0.01 0.00 0.04 0.00 -0.05 -0.10 -0.01 -0.02 15 6 -0.01 0.11 -0.05 -0.04 0.00 -0.02 -0.06 0.07 0.08 16 1 -0.03 -0.21 0.35 0.07 0.01 0.06 0.00 -0.21 0.52 17 1 0.12 -0.01 -0.46 0.05 -0.05 0.12 0.12 -0.07 -0.13 18 1 0.05 -0.13 -0.28 0.06 0.06 -0.20 0.06 -0.08 -0.22 19 8 -0.01 0.00 0.01 0.00 0.03 -0.01 -0.07 -0.11 0.01 20 1 0.03 0.04 -0.02 -0.02 -0.02 0.03 0.08 0.01 -0.04 21 8 0.00 0.01 0.00 0.10 0.03 -0.17 0.01 -0.01 0.02 22 8 0.00 0.00 0.00 -0.09 0.09 0.10 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 1015.5574 1026.4808 1057.5133 Red. masses -- 1.9765 1.3704 1.6497 Frc consts -- 1.2010 0.8507 1.0870 IR Inten -- 11.5156 1.5083 6.0841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.10 -0.03 -0.05 0.03 0.01 -0.08 2 1 -0.05 0.04 -0.02 0.29 -0.25 -0.08 -0.04 0.04 0.14 3 1 -0.11 0.10 0.04 0.24 -0.01 0.02 0.18 -0.30 -0.14 4 1 0.06 -0.07 -0.10 -0.18 0.40 0.27 -0.06 -0.05 0.10 5 6 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.05 0.04 0.05 6 6 0.16 0.07 -0.03 0.06 0.03 -0.02 0.04 -0.10 0.04 7 1 -0.06 -0.36 -0.05 0.09 -0.22 -0.01 0.54 -0.10 0.09 8 1 0.31 0.03 0.32 0.10 -0.01 0.11 -0.07 -0.11 -0.04 9 6 -0.09 -0.05 0.04 -0.02 -0.03 0.00 -0.09 0.06 -0.06 10 1 -0.29 -0.06 0.01 -0.12 0.00 0.03 -0.14 0.23 0.20 11 1 -0.03 0.08 -0.02 0.13 -0.04 -0.04 0.03 -0.24 0.00 12 6 0.00 0.12 0.02 -0.03 0.05 0.04 0.05 0.01 0.08 13 1 -0.07 0.23 -0.18 -0.18 0.02 -0.11 -0.19 -0.13 -0.05 14 1 0.16 0.05 -0.04 0.18 0.00 -0.03 0.25 -0.05 0.01 15 6 -0.08 -0.04 -0.03 0.07 0.04 0.03 -0.04 0.00 -0.04 16 1 0.15 0.07 0.02 -0.15 -0.08 0.00 0.06 0.04 -0.01 17 1 0.06 -0.09 0.35 -0.05 0.09 -0.31 0.02 -0.03 0.10 18 1 0.11 0.17 -0.34 -0.11 -0.16 0.32 0.04 0.09 -0.17 19 8 -0.01 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 20 1 0.01 -0.01 0.01 -0.13 -0.10 0.04 0.22 0.19 -0.07 21 8 0.00 0.02 0.04 0.01 0.01 -0.01 0.01 0.00 -0.05 22 8 0.00 -0.10 -0.05 -0.01 -0.03 0.00 -0.01 0.03 0.03 28 29 30 A A A Frequencies -- 1095.5357 1111.8240 1152.3016 Red. masses -- 6.9563 2.1380 1.2913 Frc consts -- 4.9191 1.5572 1.0102 IR Inten -- 5.4281 18.0463 19.8864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.06 -0.05 0.00 -0.01 0.00 0.03 2 1 -0.02 0.02 -0.03 0.01 -0.03 -0.04 0.00 0.00 -0.06 3 1 -0.07 0.08 0.04 -0.03 -0.02 -0.01 -0.07 0.09 0.05 4 1 0.02 0.01 -0.03 0.09 -0.15 -0.11 0.03 0.01 -0.04 5 6 0.02 -0.01 -0.05 -0.06 0.04 0.11 0.04 0.01 -0.04 6 6 0.04 -0.02 -0.05 -0.09 0.16 0.04 -0.06 0.03 0.02 7 1 0.00 0.16 -0.06 -0.14 -0.08 0.04 0.07 0.49 0.04 8 1 -0.16 -0.26 0.23 -0.02 0.10 0.02 0.25 -0.26 0.55 9 6 -0.12 0.01 0.02 0.07 -0.12 -0.06 -0.01 -0.02 -0.08 10 1 0.24 -0.06 -0.09 0.09 -0.10 -0.04 0.24 0.03 0.00 11 1 -0.31 0.17 0.02 0.35 -0.17 -0.12 0.06 -0.21 -0.04 12 6 0.09 0.29 -0.15 -0.05 0.06 0.03 0.01 -0.01 0.08 13 1 0.09 0.14 -0.01 -0.13 0.10 -0.13 -0.17 -0.08 -0.04 14 1 0.09 0.25 -0.13 0.17 -0.01 -0.05 0.16 -0.12 0.03 15 6 0.00 0.01 0.03 0.06 -0.05 -0.06 -0.02 -0.01 0.01 16 1 -0.03 -0.05 0.09 -0.01 0.16 -0.40 0.03 -0.01 0.05 17 1 0.02 -0.01 -0.04 -0.12 0.08 0.06 0.02 -0.03 0.10 18 1 -0.01 -0.06 0.03 -0.05 0.09 0.20 0.00 0.01 -0.02 19 8 0.00 -0.01 -0.01 -0.04 -0.01 0.01 0.01 0.00 -0.01 20 1 -0.16 -0.15 0.05 0.37 0.36 -0.15 -0.19 -0.18 0.07 21 8 0.12 -0.43 -0.04 0.04 -0.05 -0.03 0.00 0.02 -0.03 22 8 -0.13 0.21 0.17 -0.02 0.01 0.02 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1157.2360 1208.9634 1229.3543 Red. masses -- 1.5334 1.9257 1.5424 Frc consts -- 1.2099 1.6583 1.3734 IR Inten -- 39.7369 60.5834 6.9230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.06 -0.08 0.02 0.03 0.03 -0.01 2 1 0.09 -0.09 -0.07 0.22 -0.23 -0.20 -0.10 0.10 0.07 3 1 0.04 -0.01 0.00 0.07 0.22 0.12 -0.05 -0.08 -0.05 4 1 0.00 0.02 -0.01 0.02 0.23 -0.04 0.00 -0.12 0.00 5 6 -0.04 0.06 0.05 0.13 0.18 -0.02 -0.09 -0.08 0.01 6 6 0.01 -0.06 -0.11 0.04 -0.03 -0.01 0.06 0.06 -0.04 7 1 0.17 0.20 -0.09 -0.23 -0.03 -0.04 -0.09 -0.20 -0.06 8 1 0.27 -0.25 0.54 -0.14 0.07 -0.37 0.09 0.10 0.01 9 6 0.00 0.05 0.09 -0.05 0.01 -0.01 -0.11 -0.01 0.01 10 1 -0.03 -0.04 -0.05 0.40 -0.04 -0.07 0.75 -0.15 -0.17 11 1 -0.08 0.22 0.06 -0.21 0.01 0.04 -0.24 0.05 0.03 12 6 0.00 -0.03 -0.07 0.05 -0.01 0.03 0.07 -0.01 0.05 13 1 0.12 -0.08 0.13 -0.09 -0.15 0.03 -0.12 -0.23 0.07 14 1 -0.19 0.09 -0.01 0.01 -0.09 0.06 0.04 -0.10 0.07 15 6 0.04 -0.03 -0.02 -0.03 -0.08 0.00 0.04 0.03 0.01 16 1 -0.03 0.07 -0.20 0.13 0.12 -0.10 -0.10 -0.04 -0.03 17 1 -0.06 0.04 0.01 -0.02 -0.05 0.28 -0.02 0.05 -0.17 18 1 -0.04 0.00 0.14 0.03 0.18 -0.02 -0.02 -0.10 0.06 19 8 -0.03 -0.01 0.02 -0.05 -0.04 0.01 0.01 0.01 0.00 20 1 0.32 0.30 -0.11 0.12 0.10 -0.05 0.06 0.07 -0.02 21 8 -0.01 0.01 0.03 -0.02 0.01 -0.01 -0.02 0.03 -0.01 22 8 0.00 0.00 -0.02 0.00 0.01 0.01 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.8411 1275.4061 1326.2220 Red. masses -- 2.3890 1.3050 1.3238 Frc consts -- 2.2768 1.2508 1.3719 IR Inten -- 44.1596 4.9677 4.0866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.09 0.01 -0.01 0.02 -0.01 0.01 -0.01 2 1 0.10 -0.06 0.25 -0.01 0.01 -0.06 0.08 -0.05 0.00 3 1 0.26 -0.10 -0.05 -0.04 0.03 0.02 0.09 -0.08 -0.02 4 1 -0.21 0.16 0.28 0.06 -0.03 -0.08 0.01 -0.05 -0.04 5 6 0.17 -0.12 0.21 -0.01 0.05 -0.04 0.02 0.04 0.07 6 6 -0.06 0.03 -0.05 -0.03 0.03 0.03 -0.07 0.03 -0.04 7 1 -0.32 0.14 -0.08 0.33 -0.18 0.06 0.40 -0.28 0.00 8 1 0.03 0.03 0.07 -0.01 0.07 -0.02 0.01 -0.02 0.02 9 6 -0.03 -0.02 0.00 -0.05 -0.01 0.02 -0.04 0.02 0.07 10 1 0.14 -0.05 -0.05 0.11 -0.05 -0.04 0.26 -0.09 -0.08 11 1 0.22 -0.03 -0.07 0.41 -0.08 -0.09 0.26 0.09 -0.02 12 6 0.02 -0.01 -0.04 0.02 -0.02 -0.09 -0.01 -0.03 0.01 13 1 -0.06 -0.23 0.12 -0.09 -0.40 0.21 0.29 0.37 -0.11 14 1 0.05 0.25 -0.09 0.12 0.52 -0.19 -0.18 -0.33 0.11 15 6 -0.07 0.04 -0.05 0.00 -0.02 0.00 -0.01 -0.02 -0.03 16 1 0.14 0.06 0.08 0.01 -0.01 0.00 0.06 0.03 -0.01 17 1 0.15 -0.11 -0.09 -0.04 0.02 0.09 -0.02 0.00 0.06 18 1 0.09 0.06 -0.36 -0.02 0.04 0.07 0.01 0.10 -0.03 19 8 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.02 20 1 0.05 0.06 -0.02 -0.17 -0.16 0.05 -0.27 -0.26 0.09 21 8 0.00 -0.01 0.03 -0.01 0.00 0.07 0.01 0.00 -0.04 22 8 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1351.5200 1384.3284 1401.3144 Red. masses -- 1.4308 1.2557 1.3269 Frc consts -- 1.5399 1.4178 1.5352 IR Inten -- 31.0715 0.5186 8.7968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.04 -0.02 2 1 -0.14 0.07 0.03 -0.01 0.00 0.00 -0.21 0.10 0.15 3 1 -0.10 0.18 0.06 0.01 0.02 0.01 -0.05 0.25 0.06 4 1 -0.02 0.17 0.09 0.00 0.02 0.00 -0.02 0.23 0.12 5 6 0.05 -0.07 -0.11 0.01 -0.01 -0.01 0.06 -0.03 -0.03 6 6 0.03 -0.01 0.04 -0.01 -0.01 -0.01 -0.09 0.05 -0.02 7 1 -0.03 0.07 0.03 0.05 -0.03 -0.01 0.41 -0.26 0.02 8 1 0.01 -0.02 -0.03 0.00 0.00 0.02 -0.05 0.08 0.07 9 6 -0.10 0.03 0.02 -0.01 0.03 -0.02 0.06 -0.02 0.01 10 1 0.14 0.05 0.05 0.21 -0.01 -0.07 -0.07 -0.14 -0.16 11 1 0.62 -0.06 -0.14 -0.26 -0.04 0.07 -0.37 -0.04 0.13 12 6 0.00 -0.03 -0.02 -0.08 -0.10 0.06 0.01 0.03 0.00 13 1 0.19 0.21 -0.07 0.29 0.43 -0.13 -0.09 -0.12 0.06 14 1 -0.14 -0.11 0.04 0.46 0.53 -0.23 0.01 -0.09 0.02 15 6 -0.01 0.03 0.01 0.00 0.00 0.01 -0.02 0.03 -0.05 16 1 -0.01 -0.08 0.15 0.01 0.01 0.00 0.07 -0.11 0.22 17 1 0.08 -0.03 0.05 0.04 -0.03 0.00 0.16 -0.07 0.25 18 1 -0.06 -0.11 0.07 0.00 -0.04 -0.01 -0.14 -0.13 0.18 19 8 -0.04 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 20 1 0.34 0.33 -0.13 0.06 0.06 -0.02 0.13 0.13 -0.05 21 8 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1424.0789 1431.2786 1477.8237 Red. masses -- 1.5759 1.2452 1.0878 Frc consts -- 1.8830 1.5029 1.3997 IR Inten -- 30.2707 14.6901 0.3953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.07 -0.05 0.07 0.04 -0.01 -0.01 0.00 2 1 0.23 -0.11 -0.26 0.34 -0.16 -0.19 -0.06 0.02 0.07 3 1 0.17 -0.28 0.00 0.13 -0.32 -0.05 0.14 0.05 0.04 4 1 0.08 -0.13 -0.28 0.02 -0.29 -0.21 0.06 0.06 -0.11 5 6 0.07 -0.06 -0.10 0.01 -0.02 0.01 0.01 0.01 0.00 6 6 -0.06 0.04 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 7 1 0.31 -0.16 0.04 -0.10 0.03 -0.01 0.06 -0.03 0.01 8 1 -0.02 0.04 0.05 0.00 0.00 -0.04 0.02 -0.04 -0.03 9 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.07 -0.02 10 1 -0.03 -0.06 -0.06 -0.01 -0.01 -0.02 0.14 0.28 0.46 11 1 -0.10 -0.02 0.04 0.00 -0.03 0.00 -0.02 0.54 -0.18 12 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 13 1 -0.03 -0.06 0.04 -0.01 0.00 -0.01 0.08 -0.04 0.15 14 1 -0.01 -0.08 0.02 -0.01 0.02 0.00 0.16 -0.09 -0.06 15 6 -0.03 0.00 0.10 0.01 0.04 -0.10 0.01 0.02 0.00 16 1 0.01 0.23 -0.20 0.02 -0.21 0.27 -0.22 -0.03 -0.14 17 1 0.09 -0.12 -0.36 0.15 -0.02 0.43 0.10 -0.03 0.20 18 1 0.14 -0.04 -0.28 -0.22 -0.20 0.32 0.01 -0.31 -0.14 19 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.22 0.21 -0.08 0.04 0.04 -0.02 -0.02 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1485.8567 1487.3311 1498.2679 Red. masses -- 1.0573 1.0900 1.0630 Frc consts -- 1.3753 1.4207 1.4059 IR Inten -- 0.7105 2.5443 2.5895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.01 0.01 0.00 -0.01 -0.02 0.03 2 1 0.20 -0.13 0.49 0.04 -0.02 -0.05 -0.33 0.17 -0.21 3 1 0.26 0.34 0.14 -0.10 -0.03 -0.03 0.31 -0.21 0.01 4 1 0.00 -0.31 -0.17 -0.04 -0.04 0.08 0.21 0.42 -0.27 5 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.04 6 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 7 1 0.03 -0.01 0.01 -0.04 0.02 -0.01 -0.08 0.04 -0.01 8 1 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.05 0.02 9 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.03 0.01 10 1 -0.03 -0.06 -0.09 -0.03 -0.03 -0.07 -0.06 -0.12 -0.20 11 1 -0.01 -0.11 0.04 0.02 -0.09 0.02 0.04 -0.25 0.07 12 6 0.00 0.00 0.00 -0.06 0.04 -0.03 -0.01 0.01 -0.01 13 1 0.02 -0.01 0.04 0.35 -0.08 0.57 0.04 0.00 0.06 14 1 0.03 -0.03 -0.01 0.49 -0.43 -0.17 0.04 -0.06 -0.01 15 6 0.03 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.01 0.00 16 1 -0.28 -0.22 0.04 0.10 0.00 0.08 -0.30 -0.14 -0.08 17 1 -0.31 0.22 0.10 -0.04 0.01 -0.07 -0.11 0.11 0.18 18 1 0.12 0.09 -0.17 -0.01 0.13 0.07 0.07 -0.14 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.05 0.04 -0.01 0.01 0.01 0.00 -0.03 -0.03 0.01 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 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 -- 1508.3939 1517.1269 1589.7091 Red. masses -- 1.0943 1.0561 1.0596 Frc consts -- 1.4669 1.4322 1.5777 IR Inten -- 6.3509 7.3347 14.7351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 2 1 0.03 -0.03 0.28 -0.17 0.08 0.18 0.04 -0.02 0.02 3 1 0.15 0.20 0.07 0.47 0.06 0.11 -0.01 0.01 0.00 4 1 0.03 -0.12 -0.10 0.20 0.12 -0.39 -0.01 -0.03 0.01 5 6 -0.05 0.04 0.01 -0.03 -0.02 -0.01 0.00 0.01 0.00 6 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.01 -0.05 -0.01 7 1 -0.08 0.04 0.00 -0.04 0.03 0.00 0.02 0.12 0.00 8 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.51 0.70 0.46 9 6 -0.01 0.03 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 10 1 -0.06 -0.10 -0.17 0.03 0.07 0.10 0.03 0.02 0.04 11 1 0.08 -0.24 0.06 -0.01 0.12 -0.04 0.03 0.05 -0.03 12 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.02 -0.03 14 1 0.02 -0.06 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 15 6 -0.02 0.02 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 16 1 0.06 0.29 -0.31 0.39 0.09 0.21 -0.01 0.00 -0.01 17 1 0.45 -0.29 0.01 0.03 -0.06 -0.24 0.00 0.00 0.01 18 1 -0.11 -0.44 0.03 -0.09 0.31 0.29 0.00 -0.01 0.00 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 -0.08 0.03 0.00 0.00 0.01 -0.01 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 49 50 51 A A A Frequencies -- 3047.4596 3051.7418 3055.5419 Red. masses -- 1.0569 1.0424 1.0587 Frc consts -- 5.7831 5.7197 5.8238 IR Inten -- 7.7739 25.0742 46.5769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 2 1 -0.02 -0.04 0.00 0.08 0.13 0.00 -0.09 -0.15 0.00 3 1 0.01 0.01 -0.04 -0.02 -0.05 0.14 0.03 0.05 -0.17 4 1 0.03 -0.01 0.02 -0.13 0.02 -0.07 0.15 -0.02 0.08 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 0.03 0.00 0.00 0.03 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.01 -0.06 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 10 1 0.01 0.60 -0.43 0.00 0.22 -0.15 -0.01 -0.26 0.19 11 1 0.10 0.10 0.39 0.01 0.01 0.04 -0.07 -0.07 -0.28 12 6 -0.02 0.01 -0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.04 13 1 0.10 -0.11 -0.10 0.10 -0.11 -0.09 0.20 -0.20 -0.18 14 1 0.10 0.04 0.26 0.12 0.04 0.32 0.26 0.09 0.70 15 6 0.00 0.00 0.02 0.01 0.00 -0.04 0.00 0.00 0.01 16 1 0.13 -0.20 -0.14 -0.26 0.40 0.28 0.05 -0.08 -0.05 17 1 0.11 0.16 -0.01 -0.24 -0.37 0.02 0.06 0.09 -0.01 18 1 -0.18 0.04 -0.08 0.40 -0.08 0.18 -0.09 0.02 -0.04 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 -- 3057.5436 3100.6426 3116.8180 Red. masses -- 1.0370 1.0962 1.0897 Frc consts -- 5.7118 6.2091 6.2370 IR Inten -- 2.5342 10.0736 18.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.28 0.45 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 3 1 -0.09 -0.16 0.51 0.00 0.00 -0.01 0.01 0.02 -0.06 4 1 -0.44 0.07 -0.23 0.01 0.00 0.00 -0.05 0.01 -0.02 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 0.04 0.01 0.00 -0.07 7 1 0.00 0.00 -0.04 0.04 0.01 -0.45 -0.08 -0.01 0.85 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.01 0.00 -0.01 0.01 -0.08 -0.01 0.01 -0.03 10 1 0.00 -0.10 0.07 -0.01 -0.34 0.23 0.00 -0.19 0.13 11 1 -0.02 -0.02 -0.06 0.18 0.19 0.69 0.07 0.08 0.27 12 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 13 1 0.04 -0.05 -0.04 0.13 -0.13 -0.12 0.09 -0.09 -0.08 14 1 0.06 0.02 0.16 0.01 0.00 0.02 -0.01 0.00 -0.02 15 6 0.00 0.00 0.02 0.00 0.01 0.00 -0.02 0.02 0.00 16 1 0.10 -0.16 -0.11 0.03 -0.04 -0.03 0.11 -0.17 -0.12 17 1 0.09 0.14 -0.01 -0.07 -0.09 0.01 -0.08 -0.11 0.01 18 1 -0.16 0.03 -0.07 0.09 -0.02 0.04 0.16 -0.02 0.07 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 -- 3124.0431 3133.0432 3137.2631 Red. masses -- 1.0996 1.1045 1.1028 Frc consts -- 6.3231 6.3876 6.3951 IR Inten -- 17.7366 24.9452 18.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 -0.06 2 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.32 -0.53 -0.02 3 1 -0.01 -0.01 0.04 0.00 -0.01 0.03 -0.11 -0.21 0.69 4 1 0.01 0.00 0.01 0.02 0.00 0.01 0.12 -0.01 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.02 0.00 0.22 0.01 0.00 -0.09 0.00 0.00 0.06 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 -0.02 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 -0.09 0.06 0.00 0.08 -0.05 0.00 -0.01 0.01 11 1 0.05 0.05 0.18 -0.07 -0.07 -0.25 0.00 0.01 0.02 12 6 -0.01 0.01 0.01 -0.03 0.05 0.07 0.00 0.00 0.00 13 1 0.13 -0.12 -0.11 0.51 -0.50 -0.44 -0.01 0.01 0.01 14 1 -0.03 -0.01 -0.07 -0.16 -0.05 -0.39 0.01 0.00 0.01 15 6 0.04 -0.07 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 16 1 -0.32 0.49 0.36 0.05 -0.08 -0.06 0.01 -0.02 -0.02 17 1 0.24 0.33 -0.03 -0.03 -0.04 0.00 0.07 0.11 -0.01 18 1 -0.41 0.06 -0.20 0.06 -0.01 0.03 0.15 -0.03 0.07 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 58 59 60 A A A Frequencies -- 3138.9893 3143.8317 3883.9028 Red. masses -- 1.1035 1.1029 1.0662 Frc consts -- 6.4060 6.4226 9.4764 IR Inten -- 3.6667 32.3497 20.5792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.05 -0.05 -0.02 -0.02 0.00 0.00 0.00 2 1 0.13 0.24 -0.01 0.22 0.38 0.00 0.00 0.00 0.00 3 1 -0.06 -0.09 0.29 -0.02 -0.02 0.06 0.00 0.00 0.00 4 1 0.55 -0.09 0.28 0.46 -0.08 0.24 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.03 0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 16 1 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 17 1 -0.27 -0.41 0.03 0.28 0.44 -0.04 0.00 0.00 0.00 18 1 -0.38 0.08 -0.18 0.44 -0.09 0.21 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.70 -0.61 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 -- 673.683531762.786491968.79021 X 0.99870 -0.05030 0.00853 Y 0.05014 0.99858 0.01825 Z -0.00944 -0.01780 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12857 0.04913 0.04399 Rotational constants (GHZ): 2.67892 1.02380 0.91668 1 imaginary frequencies ignored. Zero-point vibrational energy 485485.1 (Joules/Mol) 116.03372 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.51 91.98 203.66 310.10 366.47 (Kelvin) 393.28 416.66 433.50 520.14 561.66 593.47 625.30 724.74 749.89 781.21 871.41 1102.64 1216.50 1283.74 1324.18 1369.23 1387.50 1414.49 1461.16 1476.88 1521.52 1576.23 1599.66 1657.90 1665.00 1739.43 1768.76 1829.89 1835.02 1908.14 1944.53 1991.74 2016.18 2048.93 2059.29 2126.26 2137.81 2139.94 2155.67 2170.24 2182.80 2287.23 4384.61 4390.77 4396.24 4399.12 4461.13 4484.40 4494.80 4507.74 4513.82 4516.30 4523.27 5588.06 Zero-point correction= 0.184912 (Hartree/Particle) Thermal correction to Energy= 0.195090 Thermal correction to Enthalpy= 0.196035 Thermal correction to Gibbs Free Energy= 0.148979 Sum of electronic and zero-point Energies= -461.817232 Sum of electronic and thermal Energies= -461.807053 Sum of electronic and thermal Enthalpies= -461.806109 Sum of electronic and thermal Free Energies= -461.853164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.421 38.442 99.036 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.238 Vibrational 120.644 32.481 27.851 Vibration 1 0.596 1.976 4.645 Vibration 2 0.597 1.972 4.332 Vibration 3 0.615 1.912 2.783 Vibration 4 0.645 1.817 1.996 Vibration 5 0.665 1.755 1.698 Vibration 6 0.676 1.723 1.575 Vibration 7 0.686 1.693 1.476 Vibration 8 0.693 1.671 1.410 Vibration 9 0.736 1.552 1.116 Vibration 10 0.758 1.491 0.999 Vibration 11 0.776 1.443 0.918 Vibration 12 0.795 1.395 0.844 Vibration 13 0.859 1.242 0.649 Vibration 14 0.876 1.203 0.607 Vibration 15 0.898 1.155 0.559 Vibration 16 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.298148D-68 -68.525568 -157.785951 Total V=0 0.337006D+17 16.527637 38.056292 Vib (Bot) 0.451307D-82 -82.345528 -189.607585 Vib (Bot) 1 0.378688D+01 0.578282 1.331543 Vib (Bot) 2 0.322857D+01 0.509011 1.172041 Vib (Bot) 3 0.143585D+01 0.157110 0.361759 Vib (Bot) 4 0.919456D+00 -0.036469 -0.083973 Vib (Bot) 5 0.764522D+00 -0.116610 -0.268504 Vib (Bot) 6 0.705819D+00 -0.151307 -0.348397 Vib (Bot) 7 0.660490D+00 -0.180134 -0.414774 Vib (Bot) 8 0.630725D+00 -0.200160 -0.460886 Vib (Bot) 9 0.506498D+00 -0.295423 -0.680236 Vib (Bot) 10 0.459768D+00 -0.337462 -0.777034 Vib (Bot) 11 0.428122D+00 -0.368433 -0.848348 Vib (Bot) 12 0.399471D+00 -0.398515 -0.917614 Vib (Bot) 13 0.325202D+00 -0.487847 -1.123308 Vib (Bot) 14 0.309357D+00 -0.509541 -1.173260 Vib (Bot) 15 0.290974D+00 -0.536146 -1.234521 Vib (Bot) 16 0.245106D+00 -0.610646 -1.406065 Vib (V=0) 0.510126D+03 2.707677 6.234658 Vib (V=0) 1 0.431975D+01 0.635458 1.463197 Vib (V=0) 2 0.376706D+01 0.576003 1.326295 Vib (V=0) 3 0.202042D+01 0.305441 0.703305 Vib (V=0) 4 0.154661D+01 0.189382 0.436068 Vib (V=0) 5 0.141351D+01 0.150298 0.346074 Vib (V=0) 6 0.136497D+01 0.135124 0.311135 Vib (V=0) 7 0.132840D+01 0.123329 0.283975 Vib (V=0) 8 0.130487D+01 0.115567 0.266102 Vib (V=0) 9 0.121172D+01 0.083401 0.192038 Vib (V=0) 10 0.117925D+01 0.071607 0.164882 Vib (V=0) 11 0.115825D+01 0.063801 0.146907 Vib (V=0) 12 0.113998D+01 0.056898 0.131012 Vib (V=0) 13 0.109645D+01 0.039990 0.092081 Vib (V=0) 14 0.108796D+01 0.036614 0.084308 Vib (V=0) 15 0.107850D+01 0.032821 0.075574 Vib (V=0) 16 0.105685D+01 0.024011 0.055288 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.547361D+06 5.738274 13.212864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000356 0.000000562 -0.000001033 2 1 -0.000000606 0.000001811 -0.000002949 3 1 0.000001029 0.000002243 -0.000000555 4 1 -0.000000921 -0.000000112 -0.000000867 5 6 0.000006157 -0.000001840 0.000003465 6 6 -0.000016756 -0.000012414 -0.000001985 7 1 0.000002799 0.000002331 0.000001156 8 1 0.000005741 0.000010000 -0.000004692 9 6 -0.000000333 0.000004169 -0.000000277 10 1 -0.000004302 -0.000001001 0.000000599 11 1 0.000003873 -0.000000749 -0.000001225 12 6 -0.000001096 0.000000999 0.000009201 13 1 -0.000001226 0.000000060 -0.000002193 14 1 0.000002651 -0.000003192 0.000000941 15 6 0.000002965 -0.000004856 0.000002120 16 1 0.000001549 -0.000000958 -0.000000297 17 1 0.000001809 0.000001752 0.000000212 18 1 0.000000656 -0.000000795 -0.000001550 19 8 -0.000001158 0.000003063 -0.000000395 20 1 -0.000000589 0.000000905 0.000001291 21 8 -0.000007412 0.000011535 0.000007876 22 8 0.000004815 -0.000013513 -0.000008842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016756 RMS 0.000004683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030301 RMS 0.000005512 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 --- -0.17698 0.00149 0.00201 0.00279 0.00342 Eigenvalues --- 0.00591 0.01246 0.02560 0.03254 0.04009 Eigenvalues --- 0.04375 0.04403 0.04503 0.04532 0.04600 Eigenvalues --- 0.04637 0.04878 0.06534 0.07098 0.07704 Eigenvalues --- 0.08026 0.09435 0.10159 0.10565 0.11776 Eigenvalues --- 0.12212 0.12683 0.12958 0.13385 0.14393 Eigenvalues --- 0.15070 0.15921 0.18063 0.18991 0.19796 Eigenvalues --- 0.22039 0.23926 0.25943 0.26332 0.28026 Eigenvalues --- 0.29473 0.29683 0.31437 0.32999 0.33353 Eigenvalues --- 0.33838 0.34151 0.34232 0.34277 0.34342 Eigenvalues --- 0.34414 0.34569 0.34768 0.34851 0.35261 Eigenvalues --- 0.36928 0.54282 0.54891 0.79773 1.83617 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D29 1 -0.95089 0.16924 0.09919 0.07442 0.06270 D31 A14 D33 D10 D13 1 -0.05299 0.05034 -0.04998 0.04990 -0.04962 Angle between quadratic step and forces= 82.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044513 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R2 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R3 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R4 2.87362 0.00000 0.00000 -0.00001 -0.00001 2.87361 R5 2.87526 0.00001 0.00000 0.00005 0.00005 2.87531 R6 2.88298 0.00000 0.00000 0.00000 0.00000 2.88298 R7 2.70961 0.00000 0.00000 0.00000 0.00000 2.70961 R8 2.05791 0.00000 0.00000 0.00000 0.00000 2.05790 R9 2.84619 0.00000 0.00000 0.00001 0.00001 2.84620 R10 2.23252 0.00001 0.00000 -0.00009 -0.00009 2.23243 R11 2.06500 0.00000 0.00000 -0.00001 -0.00001 2.06500 R12 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R13 2.90891 -0.00001 0.00000 0.00000 0.00000 2.90891 R14 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R15 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R16 2.66334 -0.00001 0.00000 -0.00001 -0.00001 2.66332 R17 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R18 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05915 R19 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R20 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 R21 2.62674 0.00001 0.00000 0.00007 0.00007 2.62681 A1 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A2 1.89955 0.00000 0.00000 0.00000 0.00000 1.89955 A3 1.92677 0.00000 0.00000 -0.00001 -0.00001 1.92676 A4 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A5 1.92494 0.00000 0.00000 -0.00003 -0.00003 1.92491 A6 1.92132 0.00000 0.00000 0.00003 0.00003 1.92135 A7 1.91327 0.00000 0.00000 -0.00002 -0.00002 1.91325 A8 1.92755 0.00000 0.00000 0.00002 0.00002 1.92757 A9 1.84073 0.00000 0.00000 0.00001 0.00001 1.84075 A10 1.96081 0.00001 0.00000 0.00001 0.00001 1.96082 A11 1.89431 0.00000 0.00000 -0.00002 -0.00002 1.89429 A12 1.92307 0.00000 0.00000 -0.00001 -0.00001 1.92306 A13 1.96739 0.00000 0.00000 -0.00001 -0.00001 1.96739 A14 2.09748 0.00000 0.00000 -0.00005 -0.00005 2.09743 A15 1.98502 0.00000 0.00000 0.00003 0.00003 1.98504 A16 1.93436 0.00001 0.00000 0.00000 0.00000 1.93436 A17 1.94188 0.00000 0.00000 -0.00003 -0.00003 1.94184 A18 1.93794 -0.00001 0.00000 0.00000 0.00000 1.93794 A19 1.88062 0.00000 0.00000 0.00001 0.00001 1.88063 A20 1.88593 0.00000 0.00000 -0.00003 -0.00003 1.88590 A21 1.88074 0.00001 0.00000 0.00005 0.00005 1.88079 A22 1.94353 0.00001 0.00000 0.00003 0.00003 1.94356 A23 1.94002 0.00000 0.00000 -0.00006 -0.00006 1.93996 A24 1.90058 -0.00002 0.00000 0.00003 0.00003 1.90061 A25 1.91670 0.00000 0.00000 -0.00001 -0.00001 1.91670 A26 1.84684 0.00001 0.00000 0.00005 0.00005 1.84689 A27 1.91371 0.00000 0.00000 -0.00004 -0.00004 1.91367 A28 1.95208 0.00000 0.00000 -0.00002 -0.00002 1.95207 A29 1.93293 0.00000 0.00000 0.00002 0.00002 1.93295 A30 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A31 1.87733 0.00000 0.00000 -0.00002 -0.00002 1.87731 A32 1.88539 0.00000 0.00000 0.00002 0.00002 1.88541 A33 1.90392 0.00000 0.00000 0.00001 0.00001 1.90392 A34 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A35 1.87404 -0.00003 0.00000 -0.00004 -0.00004 1.87400 A36 1.75733 -0.00001 0.00000 -0.00002 -0.00002 1.75731 D1 -1.07678 0.00000 0.00000 0.00054 0.00054 -1.07624 D2 1.09281 0.00000 0.00000 0.00055 0.00055 1.09336 D3 -3.11302 0.00000 0.00000 0.00056 0.00056 -3.11246 D4 1.02185 0.00000 0.00000 0.00051 0.00051 1.02236 D5 -3.09175 0.00000 0.00000 0.00053 0.00053 -3.09122 D6 -1.01439 0.00000 0.00000 0.00054 0.00054 -1.01386 D7 3.10890 0.00000 0.00000 0.00052 0.00052 3.10941 D8 -1.00471 0.00000 0.00000 0.00054 0.00054 -1.00417 D9 1.07265 0.00000 0.00000 0.00054 0.00054 1.07319 D10 -0.71498 0.00000 0.00000 0.00044 0.00044 -0.71454 D11 -3.13122 0.00000 0.00000 0.00047 0.00047 -3.13075 D12 -2.86506 0.00000 0.00000 0.00042 0.00042 -2.86464 D13 1.00189 0.00000 0.00000 0.00045 0.00045 1.00234 D14 1.28721 0.00000 0.00000 0.00044 0.00044 1.28765 D15 -1.12903 0.00000 0.00000 0.00047 0.00047 -1.12856 D16 3.07570 0.00000 0.00000 0.00023 0.00023 3.07592 D17 -1.11364 0.00000 0.00000 0.00020 0.00020 -1.11343 D18 0.98651 0.00000 0.00000 0.00022 0.00022 0.98673 D19 -1.06544 0.00000 0.00000 0.00023 0.00023 -1.06521 D20 1.02842 0.00000 0.00000 0.00020 0.00020 1.02862 D21 3.12856 0.00000 0.00000 0.00021 0.00021 3.12878 D22 1.04906 0.00000 0.00000 0.00021 0.00021 1.04927 D23 -3.14027 0.00000 0.00000 0.00018 0.00018 -3.14009 D24 -1.04012 0.00000 0.00000 0.00019 0.00019 -1.03993 D25 -2.96161 0.00000 0.00000 0.00033 0.00033 -2.96128 D26 1.27248 0.00000 0.00000 0.00035 0.00035 1.27283 D27 -0.88127 0.00000 0.00000 0.00036 0.00036 -0.88092 D28 1.83891 0.00000 0.00000 0.00030 0.00030 1.83922 D29 -0.25327 0.00000 0.00000 0.00031 0.00031 -0.25296 D30 -2.34800 0.00000 0.00000 0.00027 0.00027 -2.34773 D31 -0.57057 0.00000 0.00000 0.00034 0.00034 -0.57023 D32 -2.66276 0.00000 0.00000 0.00035 0.00035 -2.66240 D33 1.52570 0.00000 0.00000 0.00031 0.00031 1.52601 D34 2.93372 0.00000 0.00000 -0.00001 -0.00001 2.93371 D35 -1.20625 0.00000 0.00000 -0.00004 -0.00004 -1.20629 D36 0.90382 -0.00001 0.00000 -0.00010 -0.00010 0.90371 D37 -1.22466 0.00000 0.00000 -0.00002 -0.00002 -1.22468 D38 0.91855 0.00000 0.00000 -0.00005 -0.00005 0.91850 D39 3.02863 -0.00001 0.00000 -0.00012 -0.00012 3.02851 D40 0.80301 0.00000 0.00000 0.00000 0.00000 0.80300 D41 2.94622 0.00001 0.00000 -0.00003 -0.00003 2.94618 D42 -1.22690 0.00000 0.00000 -0.00010 -0.00010 -1.22700 D43 -1.23312 0.00001 0.00000 -0.00003 -0.00003 -1.23315 D44 2.95912 0.00000 0.00000 -0.00011 -0.00011 2.95901 D45 0.89301 0.00000 0.00000 -0.00010 -0.00010 0.89290 D46 0.90719 -0.00001 0.00000 -0.00003 -0.00003 0.90716 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-8.736121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5207 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5215 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5256 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4339 -DE/DX = 0.0 ! ! R8 R(6,7) 1.089 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5061 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1814 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5393 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0924 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4094 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0911 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.39 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.78 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8359 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3957 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4064 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2907 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.0836 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6224 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.4403 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.4662 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.3462 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.5358 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.1838 -DE/DX = 0.0 ! ! A13 A(5,6,7) 112.7234 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.1767 -DE/DX = 0.0 ! ! A15 A(7,6,9) 113.7331 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.8306 -DE/DX = 0.0 ! ! A17 A(6,9,11) 111.2613 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.0357 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.7517 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.0559 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.7584 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.3559 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.155 -DE/DX = 0.0 ! ! A24 A(9,12,21) 108.895 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.8191 -DE/DX = 0.0 ! ! A26 A(13,12,21) 105.8163 -DE/DX = 0.0 ! ! A27 A(14,12,21) 109.6474 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.8461 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.749 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.4863 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.563 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.0247 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0863 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.7284 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.3746 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.6877 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.6947 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.6132 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.3629 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.5477 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.1444 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.1205 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.1266 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.5655 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.4584 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -40.9655 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -179.4056 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -164.1558 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 57.404 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 73.7518 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -64.6884 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 176.2245 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -63.8067 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 56.5229 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -61.045 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 58.9239 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) 179.2534 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 60.1069 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -179.9243 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -59.5947 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -169.6876 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 72.9077 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -50.4932 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 105.362 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -14.5115 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) -134.5306 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -32.6914 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -152.5648 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) 87.416 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 168.0899 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -69.1132 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) 51.7849 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -70.1676 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 52.6293 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 173.5274 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 46.0088 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 168.8057 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -70.2961 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) -70.6528 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) 169.5451 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) 51.1654 -DE/DX = 0.0 ! ! 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Job cpu time: 6 days 18 hours 8 minutes 23.4 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 23:17:18 2018.