Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8221358/Gau-26067.inp" -scrdir="/scratch/8221358/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26072. 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 27-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-avtz-16ooh-15-p027.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.8706 -1.53753 -1.85036 6 0.82715 -1.89984 -0.81936 1 -0.01114 -2.59947 -0.7309 1 1.75614 -2.43949 -0.6061 6 0.67212 -0.73594 0.16364 6 -0.60364 0.08977 -0.15411 1 -0.54526 0.45855 -1.18613 6 -1.89061 -0.6407 0.0384 1 -1.94837 -1.41067 0.80296 6 -3.15519 -0.1543 -0.58395 1 -2.97902 0.28012 -1.57635 1 -3.62335 0.63649 0.02662 1 -3.89081 -0.96148 -0.68173 6 0.72659 -1.20718 1.62109 1 -0.00239 -2.00446 1.79574 1 0.51778 -0.38607 2.31311 1 1.72194 -1.60772 1.8381 8 1.83942 0.12985 0.09264 8 1.97742 0.68308 -1.24459 1 1.4767 1.51996 -1.13351 8 -0.72994 1.26531 0.70355 8 0.19796 2.31561 0.25952 1 0.91977 2.19014 0.9054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0953 estimate D2E/DX2 ! ! R4 R(2,5) 1.5313 estimate D2E/DX2 ! ! R5 R(5,6) 1.5525 estimate D2E/DX2 ! ! R6 R(5,14) 1.5327 estimate D2E/DX2 ! ! R7 R(5,18) 1.4551 estimate D2E/DX2 ! ! R8 R(6,7) 1.0975 estimate D2E/DX2 ! ! R9 R(6,8) 1.4923 estimate D2E/DX2 ! ! R10 R(6,21) 1.4606 estimate D2E/DX2 ! ! R11 R(8,9) 1.0866 estimate D2E/DX2 ! ! R12 R(8,10) 1.491 estimate D2E/DX2 ! ! R13 R(10,11) 1.0975 estimate D2E/DX2 ! ! R14 R(10,12) 1.1033 estimate D2E/DX2 ! ! R15 R(10,13) 1.0965 estimate D2E/DX2 ! ! R16 R(14,15) 1.0943 estimate D2E/DX2 ! ! R17 R(14,16) 1.094 estimate D2E/DX2 ! ! R18 R(14,17) 1.0946 estimate D2E/DX2 ! ! R19 R(18,19) 1.4537 estimate D2E/DX2 ! ! R20 R(19,20) 0.9815 estimate D2E/DX2 ! ! R21 R(21,22) 1.4701 estimate D2E/DX2 ! ! R22 R(22,23) 0.9767 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5482 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2441 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9392 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5813 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8612 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5937 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8577 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.9084 estimate D2E/DX2 ! ! A9 A(2,5,18) 109.8588 estimate D2E/DX2 ! ! A10 A(6,5,14) 112.7895 estimate D2E/DX2 ! ! A11 A(6,5,18) 109.4367 estimate D2E/DX2 ! ! A12 A(14,5,18) 101.5857 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.1151 estimate D2E/DX2 ! ! A14 A(5,6,8) 114.9562 estimate D2E/DX2 ! ! A15 A(5,6,21) 112.2674 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.3694 estimate D2E/DX2 ! ! A17 A(7,6,21) 106.6381 estimate D2E/DX2 ! ! A18 A(8,6,21) 104.1011 estimate D2E/DX2 ! ! A19 A(6,8,9) 118.9121 estimate D2E/DX2 ! ! A20 A(6,8,10) 121.1925 estimate D2E/DX2 ! ! A21 A(9,8,10) 118.6702 estimate D2E/DX2 ! ! A22 A(8,10,11) 111.7409 estimate D2E/DX2 ! ! A23 A(8,10,12) 111.2664 estimate D2E/DX2 ! ! A24 A(8,10,13) 111.4747 estimate D2E/DX2 ! ! A25 A(11,10,12) 106.5464 estimate D2E/DX2 ! ! A26 A(11,10,13) 108.5683 estimate D2E/DX2 ! ! A27 A(12,10,13) 106.9962 estimate D2E/DX2 ! ! A28 A(5,14,15) 110.6146 estimate D2E/DX2 ! ! A29 A(5,14,16) 111.3441 estimate D2E/DX2 ! ! A30 A(5,14,17) 109.4713 estimate D2E/DX2 ! ! A31 A(15,14,16) 108.5862 estimate D2E/DX2 ! ! A32 A(15,14,17) 107.9085 estimate D2E/DX2 ! ! A33 A(16,14,17) 108.8326 estimate D2E/DX2 ! ! A34 A(5,18,19) 110.3335 estimate D2E/DX2 ! ! A35 A(18,19,20) 99.9014 estimate D2E/DX2 ! ! A36 A(6,21,22) 110.063 estimate D2E/DX2 ! ! A37 A(21,22,23) 100.0758 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.9042 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -175.2253 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -63.1758 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.7804 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 64.0901 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 176.1396 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.3772 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -55.7523 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 56.2972 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -57.8212 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 65.4394 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -175.8142 estimate D2E/DX2 ! ! D13 D(14,5,6,7) 175.7955 estimate D2E/DX2 ! ! D14 D(14,5,6,8) -60.9439 estimate D2E/DX2 ! ! D15 D(14,5,6,21) 57.8025 estimate D2E/DX2 ! ! D16 D(18,5,6,7) 63.5075 estimate D2E/DX2 ! ! D17 D(18,5,6,8) -173.2319 estimate D2E/DX2 ! ! D18 D(18,5,6,21) -54.4855 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -53.6077 estimate D2E/DX2 ! ! D20 D(2,5,14,16) -174.4454 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 65.1729 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 72.2114 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -48.6263 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -169.008 estimate D2E/DX2 ! ! D25 D(18,5,14,15) -170.7505 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 68.4118 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -51.9699 estimate D2E/DX2 ! ! D28 D(2,5,18,19) 60.9013 estimate D2E/DX2 ! ! D29 D(6,5,18,19) -61.0292 estimate D2E/DX2 ! ! D30 D(14,5,18,19) 179.5223 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 30.8729 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -161.9418 estimate D2E/DX2 ! ! D33 D(7,6,8,9) 153.9979 estimate D2E/DX2 ! ! D34 D(7,6,8,10) -38.8169 estimate D2E/DX2 ! ! D35 D(21,6,8,9) -92.3462 estimate D2E/DX2 ! ! D36 D(21,6,8,10) 74.8391 estimate D2E/DX2 ! ! D37 D(5,6,21,22) 76.2335 estimate D2E/DX2 ! ! D38 D(7,6,21,22) -43.2177 estimate D2E/DX2 ! ! D39 D(8,6,21,22) -158.8104 estimate D2E/DX2 ! ! D40 D(6,8,10,11) 36.2662 estimate D2E/DX2 ! ! D41 D(6,8,10,12) -82.6947 estimate D2E/DX2 ! ! D42 D(6,8,10,13) 157.9528 estimate D2E/DX2 ! ! D43 D(9,8,10,11) -156.5184 estimate D2E/DX2 ! ! D44 D(9,8,10,12) 84.5207 estimate D2E/DX2 ! ! D45 D(9,8,10,13) -34.8318 estimate D2E/DX2 ! ! D46 D(5,18,19,20) 92.0351 estimate D2E/DX2 ! ! D47 D(6,21,22,23) -100.0251 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.870601 -1.537533 -1.850359 2 6 0 0.827151 -1.899838 -0.819363 3 1 0 -0.011139 -2.599468 -0.730899 4 1 0 1.756138 -2.439486 -0.606101 5 6 0 0.672119 -0.735942 0.163642 6 6 0 -0.603635 0.089774 -0.154108 7 1 0 -0.545262 0.458553 -1.186134 8 6 0 -1.890607 -0.640702 0.038400 9 1 0 -1.948371 -1.410673 0.802956 10 6 0 -3.155186 -0.154302 -0.583954 11 1 0 -2.979023 0.280121 -1.576350 12 1 0 -3.623345 0.636488 0.026623 13 1 0 -3.890811 -0.961483 -0.681733 14 6 0 0.726594 -1.207184 1.621087 15 1 0 -0.002393 -2.004462 1.795737 16 1 0 0.517778 -0.386067 2.313113 17 1 0 1.721935 -1.607720 1.838098 18 8 0 1.839420 0.129853 0.092637 19 8 0 1.977417 0.683080 -1.244585 20 1 0 1.476695 1.519959 -1.133511 21 8 0 -0.729942 1.265309 0.703547 22 8 0 0.197957 2.315606 0.259518 23 1 0 0.919772 2.190142 0.905404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093666 0.000000 3 H 1.777178 1.095463 0.000000 4 H 1.773661 1.095316 1.778886 0.000000 5 C 2.176728 1.531335 2.177102 2.160940 0.000000 6 C 2.774665 2.539344 2.813496 3.488550 1.552521 7 H 2.535788 2.753188 3.137518 3.745866 2.175024 8 C 3.463522 3.115668 2.821522 4.117008 2.567552 9 H 3.873342 3.251880 2.742045 4.094788 2.780459 10 C 4.441179 4.354460 3.985657 5.416979 3.942774 11 H 4.265976 4.451091 4.220800 5.546115 4.170227 12 H 5.333383 5.191874 4.908491 6.229028 4.511469 13 H 4.936453 4.812340 4.211563 5.837658 4.646058 14 C 3.490101 2.538834 2.830997 2.745705 1.532704 15 H 3.778116 2.745512 2.595765 3.008405 2.174360 16 H 4.334150 3.492795 3.800646 3.777814 2.183222 17 H 3.786081 2.819232 3.253745 2.582075 2.160073 18 O 2.737521 2.444602 3.398819 2.663958 1.455072 19 O 2.554041 2.859264 3.872125 3.194847 2.387578 20 H 3.198356 3.495083 4.398343 4.004180 2.723791 21 O 4.115835 3.842128 4.184592 4.649869 2.502454 22 O 4.444177 4.396571 5.018227 5.078201 3.089655 23 H 4.635969 4.439745 5.146304 4.941418 3.028780 6 7 8 9 10 6 C 0.000000 7 H 1.097489 0.000000 8 C 1.492297 2.125511 0.000000 9 H 2.230611 3.069071 1.086618 0.000000 10 C 2.598991 2.747711 1.490996 2.226744 0.000000 11 H 2.775153 2.471295 2.154062 3.095501 1.097546 12 H 3.074119 3.313161 2.152611 2.756646 1.103325 13 H 3.491283 3.669281 2.149955 2.485789 1.096470 14 C 2.569616 3.503254 3.110553 2.804672 4.586827 15 H 2.923904 3.905471 2.917778 2.263853 4.361895 16 H 2.751576 3.753421 3.322571 3.067944 4.683735 17 H 3.501235 4.307626 4.150241 3.818572 5.636051 18 O 2.455811 2.725804 3.809173 4.150317 5.048228 19 O 2.864085 2.533326 4.284864 4.897758 5.242257 20 H 2.707846 2.284220 4.168999 4.906076 4.955753 21 O 1.460619 2.062973 2.328614 2.941994 3.091078 22 O 2.401659 2.467981 3.626396 4.334421 4.249172 23 H 2.802656 3.085329 4.082108 4.604629 4.931520 11 12 13 14 15 11 H 0.000000 12 H 1.763993 0.000000 13 H 1.781370 1.768281 0.000000 14 C 5.115396 4.986322 5.165634 0.000000 15 H 5.044860 4.818265 4.727098 1.094339 0.000000 16 H 5.272509 4.839685 5.360584 1.093955 1.776924 17 H 6.109125 6.073708 6.186282 1.094635 1.769889 18 O 5.101519 5.486605 5.884404 2.315644 3.293649 19 O 4.983848 5.743403 6.120252 3.653729 4.515096 20 H 4.646152 5.304417 5.930580 3.948135 4.815573 21 O 3.350655 3.037338 4.107152 3.012739 3.523295 22 O 4.196047 4.180434 5.323842 3.813578 4.589455 23 H 5.000788 4.881189 5.966025 3.477261 4.386090 16 17 18 19 20 16 H 0.000000 17 H 1.779907 0.000000 18 O 2.635038 2.465684 0.000000 19 O 3.991345 3.849152 1.453708 0.000000 20 H 4.053600 4.321224 1.888757 0.981543 0.000000 21 O 2.621936 3.943755 2.874733 3.385853 2.882512 22 O 3.408603 4.495210 2.738570 2.844986 2.051525 23 H 2.963123 3.992135 2.398152 2.830601 2.217314 21 22 23 21 O 0.000000 22 O 1.470130 0.000000 23 H 1.902004 0.976692 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.870601 -1.537533 -1.850359 2 6 0 0.827151 -1.899838 -0.819363 3 1 0 -0.011139 -2.599468 -0.730899 4 1 0 1.756138 -2.439486 -0.606101 5 6 0 0.672119 -0.735942 0.163642 6 6 0 -0.603635 0.089774 -0.154108 7 1 0 -0.545262 0.458553 -1.186134 8 6 0 -1.890607 -0.640702 0.038400 9 1 0 -1.948371 -1.410673 0.802956 10 6 0 -3.155186 -0.154302 -0.583954 11 1 0 -2.979023 0.280121 -1.576350 12 1 0 -3.623345 0.636488 0.026623 13 1 0 -3.890811 -0.961483 -0.681733 14 6 0 0.726594 -1.207184 1.621087 15 1 0 -0.002393 -2.004462 1.795737 16 1 0 0.517778 -0.386067 2.313113 17 1 0 1.721935 -1.607720 1.838098 18 8 0 1.839420 0.129853 0.092637 19 8 0 1.977417 0.683080 -1.244585 20 1 0 1.476695 1.519959 -1.133511 21 8 0 -0.729942 1.265309 0.703547 22 8 0 0.197957 2.315606 0.259518 23 1 0 0.919772 2.190142 0.905404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5517273 1.0850440 0.8589487 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.4697944846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.4541039433 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.156404370 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32216 -19.31944 -19.31356 -19.30358 -10.36175 Alpha occ. eigenvalues -- -10.35522 -10.31944 -10.29344 -10.28757 -10.28172 Alpha occ. eigenvalues -- -1.22796 -1.21104 -1.03607 -1.00950 -0.90099 Alpha occ. eigenvalues -- -0.86723 -0.80058 -0.78786 -0.70837 -0.65654 Alpha occ. eigenvalues -- -0.63346 -0.61529 -0.58951 -0.56360 -0.56072 Alpha occ. eigenvalues -- -0.53342 -0.52650 -0.50695 -0.50458 -0.48964 Alpha occ. eigenvalues -- -0.48254 -0.47626 -0.47315 -0.45112 -0.44364 Alpha occ. eigenvalues -- -0.43385 -0.40218 -0.38867 -0.37773 -0.35173 Alpha occ. eigenvalues -- -0.30101 Alpha virt. eigenvalues -- 0.02721 0.03361 0.03702 0.03851 0.05002 Alpha virt. eigenvalues -- 0.05321 0.05455 0.05830 0.06111 0.07257 Alpha virt. eigenvalues -- 0.07651 0.07970 0.08357 0.08540 0.09472 Alpha virt. eigenvalues -- 0.10521 0.10862 0.11232 0.11507 0.11676 Alpha virt. eigenvalues -- 0.12105 0.12260 0.13188 0.13472 0.14019 Alpha virt. eigenvalues -- 0.14148 0.14527 0.15382 0.15627 0.15774 Alpha virt. eigenvalues -- 0.16613 0.16948 0.17389 0.17719 0.18569 Alpha virt. eigenvalues -- 0.18792 0.19529 0.20056 0.20456 0.20679 Alpha virt. eigenvalues -- 0.21325 0.21472 0.21939 0.22534 0.22997 Alpha virt. eigenvalues -- 0.23274 0.24238 0.24429 0.25071 0.25216 Alpha virt. eigenvalues -- 0.25675 0.25914 0.26523 0.27046 0.27802 Alpha virt. eigenvalues -- 0.28139 0.28469 0.28761 0.29266 0.29686 Alpha virt. eigenvalues -- 0.30028 0.30377 0.31026 0.31326 0.31873 Alpha virt. eigenvalues -- 0.32181 0.32918 0.33028 0.33437 0.34329 Alpha virt. eigenvalues -- 0.34792 0.35353 0.35540 0.35846 0.36592 Alpha virt. eigenvalues -- 0.37008 0.37314 0.37536 0.38310 0.38915 Alpha virt. eigenvalues -- 0.39264 0.39575 0.40076 0.40300 0.40967 Alpha virt. eigenvalues -- 0.41037 0.41650 0.41695 0.42570 0.42782 Alpha virt. eigenvalues -- 0.43065 0.44047 0.44150 0.44712 0.45212 Alpha virt. eigenvalues -- 0.45394 0.45748 0.46093 0.46676 0.47011 Alpha virt. eigenvalues -- 0.47487 0.47715 0.47769 0.48215 0.48968 Alpha virt. eigenvalues -- 0.49568 0.50061 0.50631 0.50893 0.51267 Alpha virt. eigenvalues -- 0.51781 0.52266 0.52595 0.52823 0.53534 Alpha virt. eigenvalues -- 0.53690 0.54682 0.55231 0.55599 0.55882 Alpha virt. eigenvalues -- 0.56599 0.56782 0.56980 0.58128 0.58938 Alpha virt. eigenvalues -- 0.59231 0.59673 0.59942 0.60526 0.61163 Alpha virt. eigenvalues -- 0.61676 0.62241 0.62782 0.63873 0.64262 Alpha virt. eigenvalues -- 0.65262 0.65439 0.65813 0.66649 0.67550 Alpha virt. eigenvalues -- 0.68596 0.68949 0.69366 0.69651 0.70892 Alpha virt. eigenvalues -- 0.71697 0.72266 0.73105 0.73806 0.74007 Alpha virt. eigenvalues -- 0.74467 0.75705 0.77052 0.77209 0.77452 Alpha virt. eigenvalues -- 0.77851 0.78101 0.79464 0.79617 0.80350 Alpha virt. eigenvalues -- 0.80677 0.81462 0.81645 0.82431 0.83240 Alpha virt. eigenvalues -- 0.83706 0.84213 0.84689 0.85098 0.86124 Alpha virt. eigenvalues -- 0.86870 0.87561 0.88042 0.88886 0.89211 Alpha virt. eigenvalues -- 0.89627 0.90423 0.90682 0.90835 0.91448 Alpha virt. eigenvalues -- 0.91866 0.92090 0.92386 0.93383 0.94223 Alpha virt. eigenvalues -- 0.94411 0.95469 0.95980 0.96673 0.97087 Alpha virt. eigenvalues -- 0.97403 0.98605 0.99007 0.99682 0.99973 Alpha virt. eigenvalues -- 1.00147 1.00641 1.00798 1.02094 1.02794 Alpha virt. eigenvalues -- 1.03167 1.03822 1.04507 1.05263 1.05929 Alpha virt. eigenvalues -- 1.06642 1.07042 1.07322 1.07869 1.08527 Alpha virt. eigenvalues -- 1.09021 1.10478 1.10720 1.11158 1.11405 Alpha virt. eigenvalues -- 1.11875 1.12571 1.12924 1.13311 1.13479 Alpha virt. eigenvalues -- 1.14722 1.15440 1.15991 1.16374 1.17536 Alpha virt. eigenvalues -- 1.17902 1.18659 1.19219 1.19840 1.20340 Alpha virt. eigenvalues -- 1.21184 1.22181 1.22266 1.23607 1.23683 Alpha virt. eigenvalues -- 1.24168 1.25044 1.26208 1.26869 1.27407 Alpha virt. eigenvalues -- 1.27783 1.28691 1.29413 1.29620 1.30614 Alpha virt. eigenvalues -- 1.30868 1.31528 1.32544 1.33376 1.34564 Alpha virt. eigenvalues -- 1.34901 1.35330 1.36113 1.36754 1.37682 Alpha virt. eigenvalues -- 1.38264 1.38729 1.39623 1.41347 1.41470 Alpha virt. eigenvalues -- 1.42120 1.42979 1.43261 1.44206 1.44750 Alpha virt. eigenvalues -- 1.45460 1.45507 1.46582 1.47003 1.47844 Alpha virt. eigenvalues -- 1.48256 1.49598 1.49955 1.50595 1.51531 Alpha virt. eigenvalues -- 1.52122 1.52479 1.53188 1.53435 1.54253 Alpha virt. eigenvalues -- 1.55492 1.55885 1.56688 1.57083 1.57597 Alpha virt. eigenvalues -- 1.58591 1.59255 1.59353 1.59785 1.60579 Alpha virt. eigenvalues -- 1.61152 1.61440 1.62675 1.63530 1.64093 Alpha virt. eigenvalues -- 1.64365 1.65830 1.66670 1.67165 1.68065 Alpha virt. eigenvalues -- 1.68170 1.68843 1.69234 1.70053 1.70355 Alpha virt. eigenvalues -- 1.70689 1.71709 1.72362 1.73746 1.74640 Alpha virt. eigenvalues -- 1.74892 1.75335 1.75998 1.76421 1.77255 Alpha virt. eigenvalues -- 1.78004 1.79356 1.79905 1.80980 1.81345 Alpha virt. eigenvalues -- 1.82409 1.82642 1.83727 1.83969 1.84268 Alpha virt. eigenvalues -- 1.85719 1.86480 1.87913 1.88788 1.88953 Alpha virt. eigenvalues -- 1.89493 1.90567 1.91215 1.92490 1.92867 Alpha virt. eigenvalues -- 1.93359 1.94713 1.95312 1.96609 1.97173 Alpha virt. eigenvalues -- 1.98389 1.99158 2.00130 2.00628 2.01658 Alpha virt. eigenvalues -- 2.03165 2.04931 2.05521 2.06188 2.06582 Alpha virt. eigenvalues -- 2.06787 2.08909 2.09278 2.11195 2.11420 Alpha virt. eigenvalues -- 2.12256 2.12751 2.14107 2.14987 2.16076 Alpha virt. eigenvalues -- 2.16645 2.18948 2.19310 2.19505 2.19876 Alpha virt. eigenvalues -- 2.20721 2.21204 2.21940 2.24074 2.24817 Alpha virt. eigenvalues -- 2.24906 2.26282 2.27031 2.28798 2.29397 Alpha virt. eigenvalues -- 2.30652 2.31585 2.32130 2.32982 2.33907 Alpha virt. eigenvalues -- 2.34752 2.35363 2.36132 2.38374 2.38828 Alpha virt. eigenvalues -- 2.40512 2.41024 2.41773 2.43577 2.45060 Alpha virt. eigenvalues -- 2.46234 2.48107 2.48649 2.49803 2.51839 Alpha virt. eigenvalues -- 2.54555 2.55307 2.56040 2.58120 2.58505 Alpha virt. eigenvalues -- 2.61025 2.61817 2.65279 2.65447 2.66477 Alpha virt. eigenvalues -- 2.68156 2.68933 2.70826 2.72983 2.75764 Alpha virt. eigenvalues -- 2.76355 2.77923 2.78889 2.80658 2.80968 Alpha virt. eigenvalues -- 2.84094 2.85814 2.86643 2.87785 2.90272 Alpha virt. eigenvalues -- 2.90939 2.92146 2.95121 2.97197 2.98313 Alpha virt. eigenvalues -- 2.98611 2.99744 3.01516 3.03672 3.05428 Alpha virt. eigenvalues -- 3.05769 3.06544 3.09840 3.12136 3.14750 Alpha virt. eigenvalues -- 3.15095 3.17572 3.19757 3.20747 3.20825 Alpha virt. eigenvalues -- 3.20991 3.23528 3.24278 3.25504 3.27091 Alpha virt. eigenvalues -- 3.29980 3.30301 3.31446 3.35346 3.35577 Alpha virt. eigenvalues -- 3.37067 3.37701 3.39081 3.41105 3.42104 Alpha virt. eigenvalues -- 3.43544 3.44409 3.45456 3.46024 3.46646 Alpha virt. eigenvalues -- 3.47673 3.48453 3.49773 3.51120 3.51995 Alpha virt. eigenvalues -- 3.52897 3.53456 3.55050 3.55754 3.57994 Alpha virt. eigenvalues -- 3.59807 3.59969 3.60602 3.61859 3.62490 Alpha virt. eigenvalues -- 3.63059 3.63268 3.64851 3.67118 3.68337 Alpha virt. eigenvalues -- 3.69370 3.70683 3.72277 3.72493 3.72846 Alpha virt. eigenvalues -- 3.75345 3.76389 3.76771 3.77073 3.77896 Alpha virt. eigenvalues -- 3.80080 3.81997 3.82418 3.83030 3.84629 Alpha virt. eigenvalues -- 3.84733 3.85757 3.86606 3.88755 3.89521 Alpha virt. eigenvalues -- 3.90251 3.91764 3.93439 3.94016 3.95172 Alpha virt. eigenvalues -- 3.95809 3.96935 3.97607 3.98266 4.00697 Alpha virt. eigenvalues -- 4.02265 4.03778 4.04797 4.05950 4.06813 Alpha virt. eigenvalues -- 4.07615 4.08472 4.10048 4.11299 4.12455 Alpha virt. eigenvalues -- 4.12937 4.13090 4.14909 4.15644 4.17448 Alpha virt. eigenvalues -- 4.18440 4.18461 4.19435 4.21105 4.21366 Alpha virt. eigenvalues -- 4.23670 4.25465 4.26237 4.28188 4.28930 Alpha virt. eigenvalues -- 4.29823 4.31071 4.33579 4.34148 4.35559 Alpha virt. eigenvalues -- 4.36688 4.38517 4.39630 4.40775 4.41769 Alpha virt. eigenvalues -- 4.42202 4.43350 4.44551 4.47170 4.48974 Alpha virt. eigenvalues -- 4.50710 4.51690 4.52736 4.54439 4.55713 Alpha virt. eigenvalues -- 4.56635 4.56952 4.58517 4.60031 4.60747 Alpha virt. eigenvalues -- 4.61969 4.62839 4.63875 4.64642 4.66370 Alpha virt. eigenvalues -- 4.67293 4.68210 4.69268 4.70489 4.71932 Alpha virt. eigenvalues -- 4.73011 4.74699 4.75680 4.76656 4.78697 Alpha virt. eigenvalues -- 4.80769 4.82912 4.83406 4.84389 4.85597 Alpha virt. eigenvalues -- 4.87165 4.89053 4.91573 4.92278 4.93350 Alpha virt. eigenvalues -- 4.94730 4.95167 4.96851 4.98836 5.00409 Alpha virt. eigenvalues -- 5.02427 5.03422 5.04885 5.04914 5.06303 Alpha virt. eigenvalues -- 5.08102 5.10345 5.11067 5.13216 5.14797 Alpha virt. eigenvalues -- 5.15248 5.15935 5.18499 5.19478 5.20945 Alpha virt. eigenvalues -- 5.22706 5.23885 5.23946 5.25979 5.26865 Alpha virt. eigenvalues -- 5.27715 5.30098 5.31444 5.32502 5.33670 Alpha virt. eigenvalues -- 5.35220 5.36200 5.38297 5.41052 5.44187 Alpha virt. eigenvalues -- 5.46203 5.46886 5.47324 5.48678 5.49844 Alpha virt. eigenvalues -- 5.51516 5.55001 5.57443 5.59223 5.60034 Alpha virt. eigenvalues -- 5.62307 5.65995 5.68205 5.74990 5.78397 Alpha virt. eigenvalues -- 5.82910 5.83529 5.86727 5.89023 5.90570 Alpha virt. eigenvalues -- 5.91791 5.93762 5.95573 5.97135 5.99330 Alpha virt. eigenvalues -- 6.01617 6.04435 6.05535 6.09844 6.15077 Alpha virt. eigenvalues -- 6.17430 6.20052 6.32110 6.32763 6.36487 Alpha virt. eigenvalues -- 6.44618 6.49250 6.49955 6.52353 6.53448 Alpha virt. eigenvalues -- 6.54277 6.57226 6.57970 6.59370 6.62753 Alpha virt. eigenvalues -- 6.63973 6.66903 6.67969 6.68311 6.71137 Alpha virt. eigenvalues -- 6.72508 6.75944 6.77310 6.78641 6.83343 Alpha virt. eigenvalues -- 6.84811 6.88238 6.91258 6.93333 6.94828 Alpha virt. eigenvalues -- 6.97458 6.99342 7.00068 7.03350 7.03888 Alpha virt. eigenvalues -- 7.05890 7.07514 7.10068 7.12160 7.14483 Alpha virt. eigenvalues -- 7.16999 7.23221 7.29274 7.32679 7.34044 Alpha virt. eigenvalues -- 7.43614 7.46660 7.49221 7.61159 7.68046 Alpha virt. eigenvalues -- 7.72711 7.75306 7.79822 7.88190 8.13613 Alpha virt. eigenvalues -- 8.22917 8.34379 8.42491 14.89938 15.28952 Alpha virt. eigenvalues -- 15.83752 15.97998 16.48291 17.06001 17.56934 Alpha virt. eigenvalues -- 17.95715 18.80157 19.70029 Beta occ. eigenvalues -- -19.32069 -19.31875 -19.31356 -19.30356 -10.36169 Beta occ. eigenvalues -- -10.35598 -10.30848 -10.29410 -10.28757 -10.28161 Beta occ. eigenvalues -- -1.22627 -1.20967 -1.03291 -1.00805 -0.89027 Beta occ. eigenvalues -- -0.85791 -0.80022 -0.78510 -0.69523 -0.64884 Beta occ. eigenvalues -- -0.62967 -0.61377 -0.58730 -0.56175 -0.55476 Beta occ. eigenvalues -- -0.53130 -0.52443 -0.50188 -0.49313 -0.48436 Beta occ. eigenvalues -- -0.48188 -0.47520 -0.47216 -0.44928 -0.43883 Beta occ. eigenvalues -- -0.43295 -0.39949 -0.38775 -0.37713 -0.35071 Beta virt. eigenvalues -- -0.01458 0.02882 0.03475 0.03798 0.03992 Beta virt. eigenvalues -- 0.05221 0.05461 0.05719 0.05918 0.06233 Beta virt. eigenvalues -- 0.07450 0.07815 0.08091 0.08505 0.09062 Beta virt. eigenvalues -- 0.09567 0.10577 0.11012 0.11494 0.11659 Beta virt. eigenvalues -- 0.11782 0.12219 0.12378 0.13342 0.13632 Beta virt. eigenvalues -- 0.14109 0.14310 0.14611 0.15487 0.15863 Beta virt. eigenvalues -- 0.15893 0.16760 0.17028 0.17457 0.17875 Beta virt. eigenvalues -- 0.18739 0.18935 0.19606 0.20174 0.20512 Beta virt. eigenvalues -- 0.20858 0.21410 0.21580 0.22124 0.22641 Beta virt. eigenvalues -- 0.23306 0.23394 0.24324 0.24535 0.25167 Beta virt. eigenvalues -- 0.25409 0.25813 0.26060 0.26640 0.27116 Beta virt. eigenvalues -- 0.27960 0.28285 0.28558 0.28935 0.29315 Beta virt. eigenvalues -- 0.29953 0.30183 0.30512 0.31103 0.31333 Beta virt. eigenvalues -- 0.31975 0.32292 0.32926 0.33151 0.33629 Beta virt. eigenvalues -- 0.34676 0.34957 0.35426 0.35755 0.36181 Beta virt. eigenvalues -- 0.36630 0.37155 0.37352 0.37613 0.38394 Beta virt. eigenvalues -- 0.38967 0.39385 0.39643 0.40196 0.40462 Beta virt. eigenvalues -- 0.41074 0.41220 0.41687 0.42120 0.42629 Beta virt. eigenvalues -- 0.42854 0.43118 0.44100 0.44358 0.44908 Beta virt. eigenvalues -- 0.45240 0.45417 0.45770 0.46294 0.46746 Beta virt. eigenvalues -- 0.47072 0.47510 0.47763 0.47936 0.48320 Beta virt. eigenvalues -- 0.49012 0.49658 0.50164 0.50697 0.50957 Beta virt. eigenvalues -- 0.51332 0.51829 0.52380 0.52648 0.52857 Beta virt. eigenvalues -- 0.53559 0.53802 0.54792 0.55230 0.55692 Beta virt. eigenvalues -- 0.55920 0.56780 0.56926 0.57120 0.58229 Beta virt. eigenvalues -- 0.58984 0.59298 0.59676 0.59986 0.60573 Beta virt. eigenvalues -- 0.61237 0.61647 0.62330 0.62866 0.63899 Beta virt. eigenvalues -- 0.64334 0.65277 0.65512 0.65879 0.66740 Beta virt. eigenvalues -- 0.67601 0.68601 0.68926 0.69508 0.69707 Beta virt. eigenvalues -- 0.71011 0.71637 0.72305 0.73168 0.73838 Beta virt. eigenvalues -- 0.74056 0.74559 0.75871 0.77173 0.77270 Beta virt. eigenvalues -- 0.77530 0.78111 0.78147 0.79510 0.79548 Beta virt. eigenvalues -- 0.80446 0.80668 0.81492 0.81722 0.82597 Beta virt. eigenvalues -- 0.83295 0.83641 0.84212 0.84702 0.85242 Beta virt. eigenvalues -- 0.86161 0.86881 0.87706 0.88101 0.88892 Beta virt. eigenvalues -- 0.89227 0.89725 0.90437 0.90655 0.90938 Beta virt. eigenvalues -- 0.91524 0.91846 0.92087 0.92486 0.93374 Beta virt. eigenvalues -- 0.94335 0.94441 0.95579 0.96070 0.96718 Beta virt. eigenvalues -- 0.97359 0.97526 0.98631 0.99045 0.99728 Beta virt. eigenvalues -- 1.00008 1.00212 1.00714 1.00778 1.02131 Beta virt. eigenvalues -- 1.02817 1.03258 1.03853 1.04515 1.05300 Beta virt. eigenvalues -- 1.05992 1.06661 1.07076 1.07329 1.08003 Beta virt. eigenvalues -- 1.08525 1.09053 1.10507 1.10735 1.11297 Beta virt. eigenvalues -- 1.11466 1.11872 1.12634 1.12868 1.13371 Beta virt. eigenvalues -- 1.13611 1.14761 1.15438 1.15956 1.16428 Beta virt. eigenvalues -- 1.17573 1.18085 1.18676 1.19254 1.20009 Beta virt. eigenvalues -- 1.20315 1.21225 1.22106 1.22250 1.23554 Beta virt. eigenvalues -- 1.23667 1.24236 1.25169 1.26237 1.26856 Beta virt. eigenvalues -- 1.27394 1.27941 1.28721 1.29367 1.29629 Beta virt. eigenvalues -- 1.30782 1.30864 1.31555 1.32560 1.33593 Beta virt. eigenvalues -- 1.34576 1.34916 1.35359 1.36140 1.36783 Beta virt. eigenvalues -- 1.37719 1.38257 1.38760 1.39621 1.41386 Beta virt. eigenvalues -- 1.41509 1.42128 1.43119 1.43362 1.44282 Beta virt. eigenvalues -- 1.44747 1.45509 1.45545 1.46636 1.47040 Beta virt. eigenvalues -- 1.48094 1.48359 1.49608 1.50074 1.50624 Beta virt. eigenvalues -- 1.51681 1.52131 1.52547 1.53213 1.53462 Beta virt. eigenvalues -- 1.54317 1.55525 1.55909 1.56862 1.57116 Beta virt. eigenvalues -- 1.57702 1.58684 1.59307 1.59394 1.59824 Beta virt. eigenvalues -- 1.60975 1.61272 1.61564 1.62766 1.63657 Beta virt. eigenvalues -- 1.64286 1.64387 1.65940 1.66828 1.67229 Beta virt. eigenvalues -- 1.68158 1.68268 1.68993 1.69508 1.70117 Beta virt. eigenvalues -- 1.70362 1.70824 1.71775 1.72566 1.73899 Beta virt. eigenvalues -- 1.74752 1.74993 1.75367 1.76097 1.76481 Beta virt. eigenvalues -- 1.77329 1.78183 1.79457 1.79962 1.81107 Beta virt. eigenvalues -- 1.81400 1.82607 1.82780 1.83965 1.84169 Beta virt. eigenvalues -- 1.84420 1.85931 1.86521 1.88044 1.88921 Beta virt. eigenvalues -- 1.89012 1.89612 1.90761 1.91404 1.92639 Beta virt. eigenvalues -- 1.93098 1.93490 1.94823 1.95346 1.96720 Beta virt. eigenvalues -- 1.97409 1.98421 1.99210 2.00259 2.00783 Beta virt. eigenvalues -- 2.01755 2.03296 2.05113 2.05625 2.06279 Beta virt. eigenvalues -- 2.06763 2.07092 2.09232 2.09637 2.11241 Beta virt. eigenvalues -- 2.11492 2.12359 2.12926 2.14268 2.15120 Beta virt. eigenvalues -- 2.16198 2.16706 2.19052 2.19400 2.19577 Beta virt. eigenvalues -- 2.19970 2.21095 2.21311 2.22005 2.24149 Beta virt. eigenvalues -- 2.24910 2.25059 2.26455 2.27061 2.28906 Beta virt. eigenvalues -- 2.29502 2.30675 2.31680 2.32238 2.33121 Beta virt. eigenvalues -- 2.33978 2.34862 2.35475 2.36211 2.38573 Beta virt. eigenvalues -- 2.38952 2.40898 2.41222 2.41862 2.43878 Beta virt. eigenvalues -- 2.45134 2.46437 2.48318 2.48889 2.49998 Beta virt. eigenvalues -- 2.51893 2.54721 2.55380 2.56201 2.58206 Beta virt. eigenvalues -- 2.58603 2.61176 2.61940 2.65408 2.65536 Beta virt. eigenvalues -- 2.66588 2.68188 2.69229 2.71093 2.73158 Beta virt. eigenvalues -- 2.75829 2.76473 2.78068 2.79169 2.80688 Beta virt. eigenvalues -- 2.81015 2.84176 2.85967 2.86801 2.87885 Beta virt. eigenvalues -- 2.90438 2.91053 2.92488 2.95348 2.97362 Beta virt. eigenvalues -- 2.98487 2.98846 3.00188 3.01756 3.04137 Beta virt. eigenvalues -- 3.05531 3.05960 3.07015 3.10287 3.12430 Beta virt. eigenvalues -- 3.15097 3.15530 3.17842 3.20091 3.21099 Beta virt. eigenvalues -- 3.21219 3.21801 3.23870 3.24661 3.25802 Beta virt. eigenvalues -- 3.27381 3.30289 3.30675 3.32216 3.35704 Beta virt. eigenvalues -- 3.36058 3.37530 3.38404 3.39434 3.41594 Beta virt. eigenvalues -- 3.42665 3.43764 3.44770 3.45928 3.46538 Beta virt. eigenvalues -- 3.46744 3.47929 3.48662 3.49992 3.51457 Beta virt. eigenvalues -- 3.52161 3.53063 3.54050 3.55278 3.56218 Beta virt. eigenvalues -- 3.58219 3.59898 3.60588 3.61471 3.62296 Beta virt. eigenvalues -- 3.62958 3.63304 3.63440 3.65040 3.67415 Beta virt. eigenvalues -- 3.68899 3.69596 3.71032 3.72647 3.72802 Beta virt. eigenvalues -- 3.73156 3.75672 3.76807 3.77199 3.77359 Beta virt. eigenvalues -- 3.78416 3.80470 3.82709 3.82914 3.83460 Beta virt. eigenvalues -- 3.84989 3.85326 3.86390 3.87061 3.89045 Beta virt. eigenvalues -- 3.90068 3.90470 3.92361 3.93606 3.94192 Beta virt. eigenvalues -- 3.95592 3.95997 3.97241 3.98124 3.98640 Beta virt. eigenvalues -- 4.00881 4.02532 4.03923 4.05251 4.06126 Beta virt. eigenvalues -- 4.07204 4.08172 4.09098 4.10375 4.11552 Beta virt. eigenvalues -- 4.12753 4.13143 4.13275 4.15070 4.15827 Beta virt. eigenvalues -- 4.17821 4.18693 4.18899 4.19962 4.21249 Beta virt. eigenvalues -- 4.21633 4.24006 4.25552 4.26600 4.28332 Beta virt. eigenvalues -- 4.29149 4.30165 4.31183 4.33864 4.34356 Beta virt. eigenvalues -- 4.35703 4.37331 4.38798 4.39892 4.40869 Beta virt. eigenvalues -- 4.41886 4.42640 4.43610 4.45126 4.47433 Beta virt. eigenvalues -- 4.49455 4.50821 4.52120 4.53083 4.54544 Beta virt. eigenvalues -- 4.55908 4.56798 4.57210 4.58643 4.60348 Beta virt. eigenvalues -- 4.60877 4.62438 4.63035 4.64057 4.64907 Beta virt. eigenvalues -- 4.66511 4.67507 4.68476 4.69560 4.70594 Beta virt. eigenvalues -- 4.72051 4.73133 4.74914 4.76043 4.76871 Beta virt. eigenvalues -- 4.78867 4.80858 4.83032 4.83582 4.84493 Beta virt. eigenvalues -- 4.85696 4.87432 4.89369 4.91773 4.92355 Beta virt. eigenvalues -- 4.93565 4.95001 4.95323 4.97006 4.99304 Beta virt. eigenvalues -- 5.00559 5.02852 5.03865 5.04987 5.05171 Beta virt. eigenvalues -- 5.06769 5.08318 5.10369 5.11141 5.13309 Beta virt. eigenvalues -- 5.15046 5.15612 5.16299 5.18730 5.19757 Beta virt. eigenvalues -- 5.21111 5.22940 5.24069 5.24145 5.26035 Beta virt. eigenvalues -- 5.26994 5.27880 5.30161 5.31639 5.32596 Beta virt. eigenvalues -- 5.33862 5.35334 5.36456 5.38393 5.41166 Beta virt. eigenvalues -- 5.44328 5.46349 5.47114 5.47455 5.48932 Beta virt. eigenvalues -- 5.50055 5.51601 5.55194 5.57575 5.59293 Beta virt. eigenvalues -- 5.60135 5.62576 5.66074 5.68338 5.75240 Beta virt. eigenvalues -- 5.78805 5.83199 5.83694 5.86821 5.89157 Beta virt. eigenvalues -- 5.90801 5.91872 5.93844 5.95791 5.97412 Beta virt. eigenvalues -- 5.99616 6.01699 6.04529 6.05874 6.09908 Beta virt. eigenvalues -- 6.15220 6.17514 6.20102 6.32369 6.32858 Beta virt. eigenvalues -- 6.36806 6.44697 6.49494 6.49999 6.52441 Beta virt. eigenvalues -- 6.53566 6.54343 6.57261 6.58032 6.59531 Beta virt. eigenvalues -- 6.62836 6.64024 6.66997 6.68024 6.68348 Beta virt. eigenvalues -- 6.71212 6.72640 6.76013 6.77410 6.78716 Beta virt. eigenvalues -- 6.83435 6.84895 6.88285 6.91362 6.93483 Beta virt. eigenvalues -- 6.94870 6.97559 6.99440 7.00110 7.03407 Beta virt. eigenvalues -- 7.03952 7.06080 7.07627 7.10130 7.12253 Beta virt. eigenvalues -- 7.14683 7.17043 7.23259 7.29475 7.32852 Beta virt. eigenvalues -- 7.34116 7.43848 7.46753 7.49232 7.61316 Beta virt. eigenvalues -- 7.68133 7.72761 7.75389 7.80010 7.88266 Beta virt. eigenvalues -- 8.13810 8.22920 8.34533 8.42512 14.90140 Beta virt. eigenvalues -- 15.29028 15.83842 15.98182 16.49561 17.06002 Beta virt. eigenvalues -- 17.56946 17.95721 18.80374 19.70321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380115 0.467943 0.005209 -0.013749 -0.079178 -0.058491 2 C 0.467943 7.081923 0.385645 0.522099 -0.544969 -0.028505 3 H 0.005209 0.385645 0.384930 -0.022184 -0.020085 -0.036370 4 H -0.013749 0.522099 -0.022184 0.475010 -0.096028 0.034737 5 C -0.079178 -0.544969 -0.020085 -0.096028 6.970813 -0.277488 6 C -0.058491 -0.028505 -0.036370 0.034737 -0.277488 6.621800 7 H -0.021110 -0.102302 0.004016 -0.009384 -0.090145 0.394234 8 C -0.015340 -0.041249 -0.004883 0.017091 -0.129168 -1.002355 9 H -0.000515 0.010724 0.004968 0.001325 -0.022902 0.020199 10 C -0.002390 -0.017933 -0.000955 -0.003222 -0.069775 0.062474 11 H 0.000787 0.000004 -0.000291 -0.000334 0.004000 -0.006546 12 H 0.000161 -0.001378 -0.000313 -0.000123 -0.002395 -0.001340 13 H -0.000121 -0.000671 -0.000144 -0.000179 0.000670 -0.032297 14 C 0.032629 -0.157541 -0.020514 -0.065087 -0.845079 -0.387086 15 H -0.000297 -0.041181 -0.000957 -0.002824 -0.085564 0.022406 16 H 0.003776 0.028685 -0.000993 -0.000418 -0.046370 -0.092538 17 H -0.000847 -0.051496 -0.000327 -0.017612 -0.100908 -0.029084 18 O 0.007669 -0.041460 0.002399 -0.022217 -0.475096 0.072410 19 O 0.003495 0.022141 0.002631 -0.000837 -0.118881 -0.026727 20 H 0.000615 0.005201 -0.001193 0.000870 0.008834 0.000607 21 O 0.006714 0.008875 0.002794 -0.005013 0.120783 -0.337888 22 O -0.000973 0.003064 -0.000206 0.001530 -0.031628 -0.043697 23 H -0.000724 -0.002259 0.000044 0.000455 0.011867 -0.035313 7 8 9 10 11 12 1 H -0.021110 -0.015340 -0.000515 -0.002390 0.000787 0.000161 2 C -0.102302 -0.041249 0.010724 -0.017933 0.000004 -0.001378 3 H 0.004016 -0.004883 0.004968 -0.000955 -0.000291 -0.000313 4 H -0.009384 0.017091 0.001325 -0.003222 -0.000334 -0.000123 5 C -0.090145 -0.129168 -0.022902 -0.069775 0.004000 -0.002395 6 C 0.394234 -1.002355 0.020199 0.062474 -0.006546 -0.001340 7 H 1.045492 -0.563678 0.014093 0.055488 0.000809 -0.004908 8 C -0.563678 8.685382 0.130488 -0.236525 -0.011952 -0.017103 9 H 0.014093 0.130488 0.589620 -0.074771 0.000167 -0.011783 10 C 0.055488 -0.236525 -0.074771 6.195608 0.391114 0.382415 11 H 0.000809 -0.011952 0.000167 0.391114 0.361203 0.010569 12 H -0.004908 -0.017103 -0.011783 0.382415 0.010569 0.339804 13 H -0.016272 -0.002290 -0.020968 0.412487 -0.018387 0.003914 14 C 0.031427 -0.013568 -0.027817 0.007402 0.003959 0.002079 15 H 0.016028 -0.018349 -0.013196 0.005559 -0.000200 0.000489 16 H -0.002111 -0.015475 -0.008595 0.002611 0.001174 0.000340 17 H -0.001731 0.000068 0.000857 -0.000073 0.000188 -0.000006 18 O 0.053710 -0.017683 0.002460 0.006654 -0.000182 0.000318 19 O -0.022462 0.014948 0.000362 -0.001103 0.001659 0.000047 20 H -0.011783 -0.004045 -0.000402 -0.000128 0.000533 -0.000153 21 O -0.081235 -0.011969 -0.001452 0.006494 -0.007742 0.008354 22 O 0.017761 -0.008966 0.000706 0.002891 -0.001114 -0.002258 23 H -0.002004 0.011154 0.000777 -0.003180 -0.000554 -0.000427 13 14 15 16 17 18 1 H -0.000121 0.032629 -0.000297 0.003776 -0.000847 0.007669 2 C -0.000671 -0.157541 -0.041181 0.028685 -0.051496 -0.041460 3 H -0.000144 -0.020514 -0.000957 -0.000993 -0.000327 0.002399 4 H -0.000179 -0.065087 -0.002824 -0.000418 -0.017612 -0.022217 5 C 0.000670 -0.845079 -0.085564 -0.046370 -0.100908 -0.475096 6 C -0.032297 -0.387086 0.022406 -0.092538 -0.029084 0.072410 7 H -0.016272 0.031427 0.016028 -0.002111 -0.001731 0.053710 8 C -0.002290 -0.013568 -0.018349 -0.015475 0.000068 -0.017683 9 H -0.020968 -0.027817 -0.013196 -0.008595 0.000857 0.002460 10 C 0.412487 0.007402 0.005559 0.002611 -0.000073 0.006654 11 H -0.018387 0.003959 -0.000200 0.001174 0.000188 -0.000182 12 H 0.003914 0.002079 0.000489 0.000340 -0.000006 0.000318 13 H 0.394257 0.000781 -0.000162 -0.000225 0.000069 -0.000156 14 C 0.000781 7.269642 0.383088 0.453183 0.516616 0.125355 15 H -0.000162 0.383088 0.466828 -0.015200 -0.023832 0.004075 16 H -0.000225 0.453183 -0.015200 0.398156 0.003424 0.000553 17 H 0.000069 0.516616 -0.023832 0.003424 0.432835 0.028237 18 O -0.000156 0.125355 0.004075 0.000553 0.028237 9.004355 19 O 0.000008 0.008432 0.001940 -0.000604 -0.005285 -0.162100 20 H 0.000034 0.007086 0.000221 0.001271 -0.000163 0.024676 21 O 0.005911 0.079545 0.000564 0.017580 0.008975 0.004490 22 O 0.000084 -0.014931 -0.000305 -0.001060 -0.001444 -0.023568 23 H 0.000034 -0.000710 -0.000925 0.004223 -0.000749 0.000648 19 20 21 22 23 1 H 0.003495 0.000615 0.006714 -0.000973 -0.000724 2 C 0.022141 0.005201 0.008875 0.003064 -0.002259 3 H 0.002631 -0.001193 0.002794 -0.000206 0.000044 4 H -0.000837 0.000870 -0.005013 0.001530 0.000455 5 C -0.118881 0.008834 0.120783 -0.031628 0.011867 6 C -0.026727 0.000607 -0.337888 -0.043697 -0.035313 7 H -0.022462 -0.011783 -0.081235 0.017761 -0.002004 8 C 0.014948 -0.004045 -0.011969 -0.008966 0.011154 9 H 0.000362 -0.000402 -0.001452 0.000706 0.000777 10 C -0.001103 -0.000128 0.006494 0.002891 -0.003180 11 H 0.001659 0.000533 -0.007742 -0.001114 -0.000554 12 H 0.000047 -0.000153 0.008354 -0.002258 -0.000427 13 H 0.000008 0.000034 0.005911 0.000084 0.000034 14 C 0.008432 0.007086 0.079545 -0.014931 -0.000710 15 H 0.001940 0.000221 0.000564 -0.000305 -0.000925 16 H -0.000604 0.001271 0.017580 -0.001060 0.004223 17 H -0.005285 -0.000163 0.008975 -0.001444 -0.000749 18 O -0.162100 0.024676 0.004490 -0.023568 0.000648 19 O 8.571082 0.174535 0.009316 -0.013905 0.004244 20 H 0.174535 0.506298 0.003456 -0.002716 -0.004094 21 O 0.009316 0.003456 8.850812 -0.169722 0.028421 22 O -0.013905 -0.002716 -0.169722 8.507839 0.196412 23 H 0.004244 -0.004094 0.028421 0.196412 0.548743 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001078 0.000949 0.000153 -0.002143 -0.001415 0.003122 2 C 0.000949 0.042929 0.010067 -0.008072 -0.010740 0.026191 3 H 0.000153 0.010067 0.003582 -0.004355 -0.000598 0.010661 4 H -0.002143 -0.008072 -0.004355 0.014457 -0.004371 -0.005123 5 C -0.001415 -0.010740 -0.000598 -0.004371 0.033177 0.001135 6 C 0.003122 0.026191 0.010661 -0.005123 0.001135 -0.036613 7 H -0.000574 0.003337 -0.000650 -0.000307 -0.012873 0.030453 8 C 0.000192 -0.022419 -0.013374 0.009734 0.046301 -0.021004 9 H 0.000008 -0.002216 -0.000407 0.000203 0.007549 0.032499 10 C -0.000186 -0.000156 0.000128 -0.000750 -0.001725 0.025843 11 H -0.000076 -0.000881 -0.000288 0.000034 0.002096 0.003698 12 H 0.000008 -0.000037 -0.000198 0.000022 0.000026 -0.001508 13 H 0.000022 0.000273 0.000307 -0.000096 -0.000490 -0.000340 14 C -0.000874 -0.023644 -0.008904 0.004309 -0.037919 -0.036801 15 H 0.000263 -0.001144 -0.000872 0.000094 -0.001398 -0.001645 16 H -0.000133 -0.001487 -0.000714 0.000478 -0.004213 -0.002632 17 H -0.000049 -0.000701 -0.000064 0.000007 -0.007707 -0.002974 18 O 0.000374 0.003033 0.000590 -0.001391 0.002126 0.013225 19 O 0.000184 -0.001319 -0.000457 0.000595 0.002113 -0.005760 20 H 0.000119 -0.000093 -0.000015 -0.000022 0.002609 -0.001314 21 O 0.000045 -0.003193 -0.000758 -0.000014 0.006791 -0.047309 22 O -0.000022 0.000849 0.000236 0.000005 0.000472 0.012812 23 H 0.000013 0.000237 0.000093 -0.000055 0.000270 0.000744 7 8 9 10 11 12 1 H -0.000574 0.000192 0.000008 -0.000186 -0.000076 0.000008 2 C 0.003337 -0.022419 -0.002216 -0.000156 -0.000881 -0.000037 3 H -0.000650 -0.013374 -0.000407 0.000128 -0.000288 -0.000198 4 H -0.000307 0.009734 0.000203 -0.000750 0.000034 0.000022 5 C -0.012873 0.046301 0.007549 -0.001725 0.002096 0.000026 6 C 0.030453 -0.021004 0.032499 0.025843 0.003698 -0.001508 7 H 0.035309 -0.025676 0.000810 -0.000025 0.001096 -0.000280 8 C -0.025676 1.255701 -0.089054 -0.080144 -0.011690 -0.008994 9 H 0.000810 -0.089054 -0.076730 0.015461 0.000662 -0.000656 10 C -0.000025 -0.080144 0.015461 -0.067949 -0.000248 0.021617 11 H 0.001096 -0.011690 0.000662 -0.000248 -0.005002 0.002253 12 H -0.000280 -0.008994 -0.000656 0.021617 0.002253 0.035730 13 H -0.000035 0.006808 -0.000618 0.005413 0.003212 -0.002039 14 C -0.001079 -0.003553 -0.004743 -0.000408 0.000076 0.000361 15 H 0.000635 -0.003545 0.001470 0.000253 0.000012 -0.000027 16 H -0.000127 0.001681 -0.000598 -0.000411 0.000069 0.000175 17 H 0.000096 0.002334 0.000382 -0.000112 -0.000001 -0.000016 18 O 0.001033 -0.008703 -0.000673 0.000629 -0.000206 -0.000021 19 O -0.001630 0.002593 0.000045 -0.000152 0.000048 0.000026 20 H 0.000418 -0.001746 0.000007 0.000249 -0.000012 0.000022 21 O -0.012696 0.001471 -0.002641 0.005396 0.001465 0.000005 22 O 0.001033 -0.000029 0.000122 -0.000389 -0.000338 -0.000265 23 H 0.000054 0.000625 0.000080 -0.000125 -0.000024 -0.000059 13 14 15 16 17 18 1 H 0.000022 -0.000874 0.000263 -0.000133 -0.000049 0.000374 2 C 0.000273 -0.023644 -0.001144 -0.001487 -0.000701 0.003033 3 H 0.000307 -0.008904 -0.000872 -0.000714 -0.000064 0.000590 4 H -0.000096 0.004309 0.000094 0.000478 0.000007 -0.001391 5 C -0.000490 -0.037919 -0.001398 -0.004213 -0.007707 0.002126 6 C -0.000340 -0.036801 -0.001645 -0.002632 -0.002974 0.013225 7 H -0.000035 -0.001079 0.000635 -0.000127 0.000096 0.001033 8 C 0.006808 -0.003553 -0.003545 0.001681 0.002334 -0.008703 9 H -0.000618 -0.004743 0.001470 -0.000598 0.000382 -0.000673 10 C 0.005413 -0.000408 0.000253 -0.000411 -0.000112 0.000629 11 H 0.003212 0.000076 0.000012 0.000069 -0.000001 -0.000206 12 H -0.002039 0.000361 -0.000027 0.000175 -0.000016 -0.000021 13 H 0.004485 -0.000240 0.000018 -0.000088 -0.000004 0.000079 14 C -0.000240 0.084369 0.004513 0.005512 0.006392 -0.007022 15 H 0.000018 0.004513 -0.000704 0.000687 0.000624 -0.000080 16 H -0.000088 0.005512 0.000687 -0.000249 0.000573 -0.000891 17 H -0.000004 0.006392 0.000624 0.000573 0.000082 0.001200 18 O 0.000079 -0.007022 -0.000080 -0.000891 0.001200 0.002801 19 O -0.000028 0.002504 -0.000001 0.000288 0.000187 -0.001972 20 H 0.000003 0.000452 -0.000018 0.000115 -0.000005 -0.000343 21 O -0.000053 0.010153 0.000575 0.000301 0.000450 -0.001544 22 O 0.000074 -0.004229 -0.000184 -0.000378 0.000007 -0.000432 23 H 0.000014 -0.001091 -0.000049 -0.000168 -0.000051 0.000099 19 20 21 22 23 1 H 0.000184 0.000119 0.000045 -0.000022 0.000013 2 C -0.001319 -0.000093 -0.003193 0.000849 0.000237 3 H -0.000457 -0.000015 -0.000758 0.000236 0.000093 4 H 0.000595 -0.000022 -0.000014 0.000005 -0.000055 5 C 0.002113 0.002609 0.006791 0.000472 0.000270 6 C -0.005760 -0.001314 -0.047309 0.012812 0.000744 7 H -0.001630 0.000418 -0.012696 0.001033 0.000054 8 C 0.002593 -0.001746 0.001471 -0.000029 0.000625 9 H 0.000045 0.000007 -0.002641 0.000122 0.000080 10 C -0.000152 0.000249 0.005396 -0.000389 -0.000125 11 H 0.000048 -0.000012 0.001465 -0.000338 -0.000024 12 H 0.000026 0.000022 0.000005 -0.000265 -0.000059 13 H -0.000028 0.000003 -0.000053 0.000074 0.000014 14 C 0.002504 0.000452 0.010153 -0.004229 -0.001091 15 H -0.000001 -0.000018 0.000575 -0.000184 -0.000049 16 H 0.000288 0.000115 0.000301 -0.000378 -0.000168 17 H 0.000187 -0.000005 0.000450 0.000007 -0.000051 18 O -0.001972 -0.000343 -0.001544 -0.000432 0.000099 19 O 0.001717 0.000035 0.002031 -0.000835 -0.000135 20 H 0.000035 -0.000815 0.000424 -0.000737 0.000051 21 O 0.002031 0.000424 0.090458 -0.013726 -0.001638 22 O -0.000835 -0.000737 -0.013726 0.035988 0.002420 23 H -0.000135 0.000051 -0.001638 0.002420 -0.001593 Mulliken charges and spin densities: 1 2 1 H 0.284622 -0.001098 2 C -1.505359 0.011762 3 H 0.316780 -0.005837 4 H 0.206094 0.003240 5 C 1.918690 0.021212 6 C 1.166855 -0.002641 7 H 0.296068 0.018322 8 C -0.744533 1.037508 9 H 0.405654 -0.119039 10 C -1.121143 -0.077791 11 H 0.271137 -0.004045 12 H 0.293696 0.046145 13 H 0.273622 0.016676 14 C -1.388891 -0.011866 15 H 0.301796 -0.000522 16 H 0.268613 -0.002210 17 H 0.242286 0.000650 18 O -0.595547 0.001910 19 O -0.462937 0.000079 20 H 0.290442 -0.000614 21 O -0.548063 0.035992 22 O -0.413795 0.032454 23 H 0.243916 -0.000286 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.697864 0.008067 5 C 1.918690 0.021212 6 C 1.462923 0.015681 8 C -0.338880 0.918469 10 C -0.282689 -0.019015 14 C -0.576196 -0.013949 18 O -0.595547 0.001910 19 O -0.172495 -0.000536 21 O -0.548063 0.035992 22 O -0.169879 0.032168 Electronic spatial extent (au): = 1560.6466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6653 Y= -1.5427 Z= 0.4411 Tot= 2.3125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6153 YY= -60.6791 ZZ= -60.6412 XY= 3.1976 XZ= 3.8982 YZ= -1.2732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9701 YY= 0.9661 ZZ= 1.0040 XY= 3.1976 XZ= 3.8982 YZ= -1.2732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5297 YYY= 11.9738 ZZZ= 0.6324 XYY= 15.9395 XXY= 3.4670 XXZ= 4.8125 XZZ= 4.2177 YZZ= 9.0335 YYZ= 1.5783 XYZ= 4.1306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.6632 YYYY= -647.2784 ZZZZ= -345.8879 XXXY= 3.3423 XXXZ= 7.9466 YYYX= 30.8745 YYYZ= -0.0450 ZZZX= -1.4755 ZZZY= 0.9311 XXYY= -254.8685 XXZZ= -235.1437 YYZZ= -153.9463 XXYZ= 1.9427 YYXZ= -0.8933 ZZXY= 5.2969 N-N= 6.134541039433D+02 E-N=-2.484859196640D+03 KE= 5.336804201899D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.24591 -0.08775 -0.08203 2 C(13) 0.00395 4.44419 1.58580 1.48242 3 H(1) 0.00115 5.13239 1.83136 1.71198 4 H(1) 0.00079 3.51631 1.25471 1.17291 5 C(13) 0.00267 2.99675 1.06931 0.99961 6 C(13) -0.01426 -16.03275 -5.72088 -5.34795 7 H(1) 0.00678 30.30364 10.81309 10.10820 8 C(13) 0.04006 45.03776 16.07059 15.02298 9 H(1) -0.01286 -57.50338 -20.51864 -19.18106 10 C(13) -0.02615 -29.40012 -10.49069 -9.80682 11 H(1) 0.00707 31.58252 11.26943 10.53479 12 H(1) 0.02964 132.50709 47.28182 44.19961 13 H(1) 0.00715 31.96198 11.40483 10.66137 14 C(13) 0.00012 0.13593 0.04850 0.04534 15 H(1) 0.00001 0.02716 0.00969 0.00906 16 H(1) 0.00020 0.87847 0.31346 0.29303 17 H(1) 0.00023 1.02263 0.36490 0.34111 18 O(17) -0.00045 0.27251 0.09724 0.09090 19 O(17) 0.00043 -0.26064 -0.09300 -0.08694 20 H(1) 0.00000 -0.02177 -0.00777 -0.00726 21 O(17) 0.14221 -86.20583 -30.76038 -28.75517 22 O(17) 0.00446 -2.70293 -0.96447 -0.90160 23 H(1) -0.00028 -1.24289 -0.44349 -0.41458 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003577 -0.003104 -0.000473 2 Atom 0.013711 -0.005674 -0.008036 3 Atom 0.005189 0.002489 -0.007678 4 Atom 0.003060 -0.000747 -0.002312 5 Atom 0.013284 -0.007262 -0.006022 6 Atom 0.011829 -0.002214 -0.009616 7 Atom 0.001862 0.000025 -0.001887 8 Atom -0.490014 0.152651 0.337362 9 Atom -0.069012 0.035000 0.034012 10 Atom 0.001545 0.001138 -0.002682 11 Atom -0.001709 -0.001867 0.003577 12 Atom 0.007157 -0.000272 -0.006885 13 Atom 0.014669 -0.008992 -0.005676 14 Atom 0.004002 -0.002875 -0.001128 15 Atom 0.000508 -0.001513 0.001005 16 Atom 0.002039 -0.003225 0.001186 17 Atom 0.002149 -0.001482 -0.000667 18 Atom 0.006570 -0.003289 -0.003281 19 Atom 0.004730 -0.002221 -0.002509 20 Atom 0.002024 -0.000612 -0.001411 21 Atom -0.099212 -0.024609 0.123821 22 Atom -0.026486 0.094690 -0.068203 23 Atom 0.002127 -0.000485 -0.001642 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001774 -0.004638 0.000792 2 Atom -0.000094 -0.004810 0.000381 3 Atom -0.008157 -0.003104 0.002754 4 Atom -0.002703 -0.000409 0.000027 5 Atom -0.000776 0.003873 -0.000209 6 Atom 0.006171 -0.005309 -0.004218 7 Atom 0.010805 -0.010273 -0.005838 8 Atom -0.203819 -0.229507 0.784646 9 Atom -0.002347 -0.016462 -0.036385 10 Atom -0.012897 0.003110 0.010076 11 Atom -0.005419 0.009716 -0.008441 12 Atom -0.012089 0.000576 0.001876 13 Atom 0.003243 0.006494 0.000539 14 Atom -0.002877 0.004737 -0.000589 15 Atom -0.004410 0.005513 -0.003699 16 Atom 0.000032 0.005076 0.000283 17 Atom -0.001120 0.002146 -0.000519 18 Atom 0.000167 0.000140 0.000332 19 Atom 0.002290 -0.001979 -0.000546 20 Atom 0.002070 -0.001838 -0.000364 21 Atom -0.038757 -0.024802 0.110370 22 Atom 0.083574 -0.000864 -0.017060 23 Atom 0.003302 0.005052 -0.000874 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.024 -0.722 -0.675 0.5036 0.6718 0.5433 1 H(1) Bbb -0.0032 -1.699 -0.606 -0.567 -0.2567 0.7167 -0.6484 Bcc 0.0070 3.723 1.328 1.242 0.8249 -0.1871 -0.5334 Baa -0.0091 -1.220 -0.435 -0.407 0.2049 -0.1030 0.9733 2 C(13) Bbb -0.0056 -0.757 -0.270 -0.252 0.0294 0.9946 0.0991 Bcc 0.0147 1.976 0.705 0.659 0.9783 -0.0084 -0.2068 Baa -0.0085 -4.543 -1.621 -1.515 0.1360 -0.1445 0.9801 3 H(1) Bbb -0.0044 -2.362 -0.843 -0.788 0.6508 0.7590 0.0216 Bcc 0.0129 6.905 2.464 2.303 0.7470 -0.6349 -0.1972 Baa -0.0024 -1.296 -0.463 -0.432 0.2749 0.4280 0.8610 4 H(1) Bbb -0.0021 -1.095 -0.391 -0.365 0.3712 0.7788 -0.5057 Bcc 0.0045 2.392 0.854 0.798 0.8869 -0.4586 -0.0552 Baa -0.0073 -0.979 -0.349 -0.327 0.0161 0.9934 0.1135 5 C(13) Bbb -0.0068 -0.908 -0.324 -0.303 -0.1926 -0.1083 0.9753 Bcc 0.0141 1.887 0.673 0.629 0.9811 -0.0375 0.1896 Baa -0.0118 -1.585 -0.566 -0.529 0.1235 0.3316 0.9353 6 C(13) Bbb -0.0040 -0.536 -0.191 -0.179 -0.4239 0.8698 -0.2525 Bcc 0.0158 2.121 0.757 0.708 0.8973 0.3653 -0.2480 Baa -0.0116 -6.202 -2.213 -2.069 0.7385 -0.4210 0.5267 7 H(1) Bbb -0.0068 -3.617 -1.291 -1.207 -0.0811 0.7201 0.6892 Bcc 0.0184 9.819 3.504 3.275 0.6694 0.5516 -0.4976 Baa -0.5495 -73.735 -26.311 -24.595 0.9808 0.0942 0.1705 8 C(13) Bbb -0.5450 -73.140 -26.098 -24.397 0.0421 0.7520 -0.6578 Bcc 1.0945 146.875 52.409 48.992 -0.1902 0.6523 0.7337 Baa -0.0722 -38.541 -13.752 -12.856 0.9802 0.0826 0.1801 9 H(1) Bbb 0.0006 0.338 0.120 0.113 -0.1849 0.7085 0.6811 Bcc 0.0716 38.203 13.632 12.743 -0.0714 -0.7009 0.7097 Baa -0.0177 -2.375 -0.847 -0.792 0.5254 0.6521 -0.5465 10 C(13) Bbb 0.0019 0.257 0.092 0.086 0.6002 0.1712 0.7813 Bcc 0.0158 2.118 0.756 0.706 -0.6031 0.7385 0.3014 Baa -0.0094 -5.011 -1.788 -1.671 -0.6624 0.2953 0.6885 11 H(1) Bbb -0.0071 -3.773 -1.346 -1.259 0.5386 0.8265 0.1637 Bcc 0.0165 8.784 3.134 2.930 0.5207 -0.4793 0.7065 Baa -0.0102 -5.460 -1.948 -1.821 0.5098 0.7102 -0.4855 12 H(1) Bbb -0.0059 -3.135 -1.119 -1.046 0.3095 0.3752 0.8737 Bcc 0.0161 8.594 3.067 2.867 0.8027 -0.5957 -0.0285 Baa -0.0095 -5.059 -1.805 -1.688 -0.1729 0.9723 0.1574 13 H(1) Bbb -0.0075 -3.998 -1.427 -1.334 -0.2489 -0.1977 0.9481 Bcc 0.0170 9.057 3.232 3.021 0.9530 0.1247 0.2762 Baa -0.0047 -0.635 -0.227 -0.212 0.5215 0.6225 -0.5836 14 C(13) Bbb -0.0028 -0.380 -0.136 -0.127 -0.1452 0.7387 0.6582 Bcc 0.0076 1.015 0.362 0.339 0.8408 -0.2585 0.4756 Baa -0.0052 -2.787 -0.995 -0.930 0.7546 0.5663 -0.3315 15 H(1) Bbb -0.0041 -2.179 -0.778 -0.727 -0.1982 0.6782 0.7076 Bcc 0.0093 4.966 1.772 1.657 0.6256 -0.4683 0.6240 Baa -0.0036 -1.910 -0.682 -0.637 -0.5907 -0.4687 0.6569 16 H(1) Bbb -0.0031 -1.671 -0.596 -0.557 -0.3315 0.8831 0.3320 Bcc 0.0067 3.581 1.278 1.194 0.7357 0.0217 0.6770 Baa -0.0019 -1.003 -0.358 -0.335 -0.5030 -0.5780 0.6426 17 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 -0.1140 0.7814 0.6136 Bcc 0.0036 1.924 0.687 0.642 0.8567 -0.2354 0.4589 Baa -0.0036 0.262 0.093 0.087 -0.0020 0.7113 -0.7028 18 O(17) Bbb -0.0030 0.214 0.076 0.071 -0.0228 0.7026 0.7112 Bcc 0.0066 -0.476 -0.170 -0.159 0.9997 0.0174 0.0148 Baa -0.0030 0.219 0.078 0.073 0.3128 -0.2732 0.9097 19 O(17) Bbb -0.0029 0.209 0.075 0.070 -0.1881 0.9209 0.3413 Bcc 0.0059 -0.428 -0.153 -0.143 0.9310 0.2779 -0.2367 Baa -0.0024 -1.303 -0.465 -0.435 0.5055 -0.4224 0.7523 20 H(1) Bbb -0.0013 -0.715 -0.255 -0.238 -0.1809 0.8007 0.5711 Bcc 0.0038 2.017 0.720 0.673 0.8437 0.4248 -0.3283 Baa -0.1189 8.602 3.069 2.869 0.8387 0.5229 -0.1521 21 O(17) Bbb -0.0694 5.019 1.791 1.674 -0.5265 0.7073 -0.4717 Bcc 0.1882 -13.621 -4.860 -4.543 -0.1391 0.4757 0.8685 Baa -0.0762 5.515 1.968 1.840 -0.6005 0.3647 0.7116 22 O(17) Bbb -0.0623 4.507 1.608 1.503 0.6604 -0.2757 0.6985 Bcc 0.1385 -10.022 -3.576 -3.343 0.4509 0.8894 -0.0753 Baa -0.0064 -3.405 -1.215 -1.136 -0.5784 0.4269 0.6951 23 H(1) Bbb 0.0000 -0.016 -0.006 -0.005 -0.0264 0.8419 -0.5390 Bcc 0.0064 3.421 1.221 1.141 0.8153 0.3301 0.4757 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000394543 -0.000536224 0.003615375 2 6 -0.000318659 0.000752979 0.000676831 3 1 0.002324778 0.002801040 0.000263805 4 1 -0.003291193 0.002252709 -0.000234111 5 6 0.004063714 0.003181949 0.000037873 6 6 -0.000804910 0.004808577 0.004049055 7 1 0.000280467 -0.001517619 0.002430382 8 6 0.000406296 0.000948159 -0.000052814 9 1 0.000506509 0.002298725 -0.002604648 10 6 0.000580321 0.000050089 -0.000033238 11 1 -0.000012367 -0.001651124 0.003646422 12 1 0.002377673 -0.003002398 -0.001892130 13 1 0.003105521 0.002870080 0.000570338 14 6 -0.000564568 0.000140854 -0.001308926 15 1 0.002257216 0.002772908 -0.001129821 16 1 0.000526749 -0.002271245 -0.002832756 17 1 -0.003335915 0.001447912 -0.001375920 18 8 -0.005162105 0.000570952 -0.014808968 19 8 -0.007597527 0.002538093 0.016967375 20 1 0.005312545 -0.010041255 -0.000976479 21 8 0.012283075 0.005360985 -0.009695797 22 8 -0.004176706 -0.014354302 0.012551981 23 1 -0.008366368 0.000578154 -0.007863829 ------------------------------------------------------------------- Cartesian Forces: Max 0.016967375 RMS 0.005029033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019175965 RMS 0.003867479 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00333 0.00351 0.00367 0.00584 Eigenvalues --- 0.00868 0.00885 0.00890 0.00947 0.00963 Eigenvalues --- 0.03942 0.04515 0.05101 0.05489 0.05533 Eigenvalues --- 0.05688 0.05702 0.05904 0.06907 0.07135 Eigenvalues --- 0.07279 0.08630 0.15654 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.18188 0.19730 0.22056 0.25000 Eigenvalues --- 0.25000 0.27438 0.29175 0.29300 0.33199 Eigenvalues --- 0.33317 0.33341 0.33955 0.33961 0.34076 Eigenvalues --- 0.34189 0.34205 0.34282 0.34316 0.34360 Eigenvalues --- 0.34392 0.35206 0.35725 0.36887 0.37588 Eigenvalues --- 0.37763 0.51086 0.52033 RFO step: Lambda=-4.86434868D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04786899 RMS(Int)= 0.00339462 Iteration 2 RMS(Cart)= 0.00324569 RMS(Int)= 0.00002262 Iteration 3 RMS(Cart)= 0.00002365 RMS(Int)= 0.00001753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 -0.00360 0.00000 -0.01032 -0.01032 2.05641 R2 2.07012 -0.00355 0.00000 -0.01023 -0.01023 2.05989 R3 2.06985 -0.00395 0.00000 -0.01138 -0.01138 2.05847 R4 2.89380 -0.00695 0.00000 -0.02333 -0.02333 2.87048 R5 2.93384 -0.00723 0.00000 -0.02588 -0.02588 2.90796 R6 2.89639 -0.00701 0.00000 -0.02362 -0.02362 2.87277 R7 2.74969 -0.01016 0.00000 -0.02668 -0.02668 2.72301 R8 2.07395 -0.00278 0.00000 -0.00807 -0.00807 2.06588 R9 2.82003 -0.00679 0.00000 -0.02016 -0.02016 2.79987 R10 2.76017 -0.00969 0.00000 -0.02593 -0.02593 2.73424 R11 2.05341 -0.00349 0.00000 -0.00977 -0.00977 2.04364 R12 2.81757 -0.00666 0.00000 -0.01968 -0.01968 2.79790 R13 2.07406 -0.00395 0.00000 -0.01148 -0.01148 2.06258 R14 2.08498 -0.00421 0.00000 -0.01245 -0.01245 2.07254 R15 2.07203 -0.00425 0.00000 -0.01229 -0.01229 2.05974 R16 2.06800 -0.00370 0.00000 -0.01064 -0.01064 2.05736 R17 2.06728 -0.00360 0.00000 -0.01033 -0.01033 2.05695 R18 2.06856 -0.00383 0.00000 -0.01103 -0.01103 2.05753 R19 2.74711 -0.01778 0.00000 -0.04649 -0.04649 2.70062 R20 1.85485 -0.01138 0.00000 -0.02207 -0.02207 1.83278 R21 2.77814 -0.01918 0.00000 -0.05296 -0.05296 2.72519 R22 1.84568 -0.01146 0.00000 -0.02182 -0.02182 1.82386 A1 1.89452 0.00076 0.00000 0.00343 0.00341 1.89793 A2 1.88922 0.00075 0.00000 0.00584 0.00584 1.89506 A3 1.93625 -0.00069 0.00000 -0.00419 -0.00420 1.93206 A4 1.89510 0.00074 0.00000 0.00441 0.00440 1.89950 A5 1.93489 -0.00099 0.00000 -0.00668 -0.00670 1.92820 A6 1.91277 -0.00048 0.00000 -0.00229 -0.00230 1.91047 A7 1.93483 -0.00088 0.00000 -0.00937 -0.00941 1.92542 A8 1.95317 0.00062 0.00000 -0.00056 -0.00065 1.95252 A9 1.91740 -0.00001 0.00000 0.00340 0.00342 1.92082 A10 1.96855 -0.00047 0.00000 -0.00639 -0.00645 1.96210 A11 1.91003 0.00089 0.00000 0.00994 0.00997 1.92000 A12 1.77300 -0.00004 0.00000 0.00500 0.00502 1.77802 A13 1.90442 0.00052 0.00000 0.00243 0.00236 1.90678 A14 2.00636 -0.00272 0.00000 -0.01715 -0.01717 1.98919 A15 1.95943 0.00094 0.00000 0.00439 0.00436 1.96379 A16 1.90886 0.00071 0.00000 0.00100 0.00096 1.90982 A17 1.86119 -0.00004 0.00000 0.00956 0.00953 1.87071 A18 1.81691 0.00077 0.00000 0.00158 0.00158 1.81848 A19 2.07541 0.00051 0.00000 0.00205 0.00205 2.07746 A20 2.11521 -0.00158 0.00000 -0.00683 -0.00683 2.10838 A21 2.07119 0.00105 0.00000 0.00542 0.00542 2.07661 A22 1.95025 -0.00065 0.00000 -0.00407 -0.00408 1.94617 A23 1.94197 -0.00085 0.00000 -0.00547 -0.00548 1.93649 A24 1.94560 -0.00021 0.00000 -0.00088 -0.00088 1.94472 A25 1.85959 0.00065 0.00000 0.00318 0.00317 1.86276 A26 1.89487 0.00057 0.00000 0.00396 0.00396 1.89884 A27 1.86744 0.00061 0.00000 0.00395 0.00395 1.87139 A28 1.93059 -0.00055 0.00000 -0.00352 -0.00353 1.92706 A29 1.94332 -0.00076 0.00000 -0.00468 -0.00469 1.93864 A30 1.91063 -0.00061 0.00000 -0.00345 -0.00345 1.90718 A31 1.89519 0.00065 0.00000 0.00347 0.00346 1.89865 A32 1.88336 0.00060 0.00000 0.00382 0.00381 1.88717 A33 1.89949 0.00074 0.00000 0.00481 0.00481 1.90429 A34 1.92568 -0.00276 0.00000 -0.01083 -0.01083 1.91486 A35 1.74361 -0.00087 0.00000 -0.00527 -0.00527 1.73834 A36 1.92096 -0.00208 0.00000 -0.00816 -0.00816 1.91280 A37 1.74665 -0.00092 0.00000 -0.00555 -0.00555 1.74110 D1 1.01062 0.00034 0.00000 0.00708 0.00708 1.01770 D2 -3.05826 -0.00049 0.00000 -0.00924 -0.00923 -3.06749 D3 -1.10263 -0.00020 0.00000 -0.00152 -0.00151 -1.10414 D4 -1.09573 0.00052 0.00000 0.01004 0.01003 -1.08570 D5 1.11858 -0.00031 0.00000 -0.00628 -0.00628 1.11230 D6 3.07422 -0.00002 0.00000 0.00144 0.00144 3.07565 D7 3.09582 0.00053 0.00000 0.01024 0.01023 3.10605 D8 -0.97306 -0.00030 0.00000 -0.00608 -0.00608 -0.97914 D9 0.98257 -0.00001 0.00000 0.00164 0.00164 0.98421 D10 -1.00917 0.00025 0.00000 -0.01968 -0.01965 -1.02882 D11 1.14213 -0.00037 0.00000 -0.02881 -0.02877 1.11336 D12 -3.06854 -0.00061 0.00000 -0.03579 -0.03577 -3.10431 D13 3.06821 0.00049 0.00000 -0.00640 -0.00643 3.06178 D14 -1.06367 -0.00013 0.00000 -0.01553 -0.01555 -1.07922 D15 1.00884 -0.00037 0.00000 -0.02252 -0.02255 0.98629 D16 1.10841 0.00026 0.00000 -0.01491 -0.01491 1.09350 D17 -3.02347 -0.00035 0.00000 -0.02404 -0.02403 -3.04750 D18 -0.95095 -0.00060 0.00000 -0.03102 -0.03103 -0.98198 D19 -0.93563 0.00039 0.00000 0.00589 0.00589 -0.92974 D20 -3.04465 0.00046 0.00000 0.00703 0.00704 -3.03761 D21 1.13748 0.00041 0.00000 0.00628 0.00629 1.14377 D22 1.26033 -0.00067 0.00000 -0.01230 -0.01230 1.24803 D23 -0.84869 -0.00060 0.00000 -0.01116 -0.01116 -0.85985 D24 -2.94975 -0.00065 0.00000 -0.01191 -0.01191 -2.96165 D25 -2.98016 0.00015 0.00000 -0.00061 -0.00061 -2.98077 D26 1.19401 0.00021 0.00000 0.00054 0.00053 1.19454 D27 -0.90705 0.00017 0.00000 -0.00021 -0.00022 -0.90727 D28 1.06293 -0.00052 0.00000 -0.01013 -0.01011 1.05281 D29 -1.06516 0.00000 0.00000 -0.00709 -0.00709 -1.07225 D30 3.13325 0.00017 0.00000 -0.00670 -0.00672 3.12654 D31 0.53883 0.00018 0.00000 -0.00446 -0.00446 0.53438 D32 -2.82642 0.00026 0.00000 -0.00039 -0.00039 -2.82681 D33 2.68777 -0.00055 0.00000 -0.01288 -0.01287 2.67490 D34 -0.67748 -0.00047 0.00000 -0.00882 -0.00881 -0.68629 D35 -1.61174 0.00009 0.00000 -0.00075 -0.00076 -1.61250 D36 1.30619 0.00017 0.00000 0.00332 0.00330 1.30949 D37 1.33053 0.00184 0.00000 0.06036 0.06039 1.39092 D38 -0.75429 0.00069 0.00000 0.04876 0.04875 -0.70554 D39 -2.77177 -0.00044 0.00000 0.04289 0.04288 -2.72889 D40 0.63296 -0.00008 0.00000 -0.00128 -0.00128 0.63169 D41 -1.44330 0.00010 0.00000 0.00107 0.00106 -1.44223 D42 2.75680 0.00004 0.00000 0.00032 0.00031 2.75711 D43 -2.73176 -0.00007 0.00000 0.00236 0.00236 -2.72940 D44 1.47517 0.00011 0.00000 0.00471 0.00470 1.47987 D45 -0.60793 0.00005 0.00000 0.00396 0.00396 -0.60397 D46 1.60631 -0.00089 0.00000 -0.08275 -0.08275 1.52357 D47 -1.74577 0.00146 0.00000 0.17100 0.17100 -1.57477 Item Value Threshold Converged? Maximum Force 0.019176 0.000450 NO RMS Force 0.003867 0.000300 NO Maximum Displacement 0.228133 0.001800 NO RMS Displacement 0.048563 0.001200 NO Predicted change in Energy=-2.585016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.844298 -1.502590 -1.833207 2 6 0 0.802531 -1.870579 -0.809963 3 1 0 -0.046101 -2.548193 -0.715791 4 1 0 1.718192 -2.422767 -0.602076 5 6 0 0.673220 -0.717542 0.170403 6 6 0 -0.588959 0.106977 -0.137915 7 1 0 -0.528504 0.489989 -1.160055 8 6 0 -1.854930 -0.643586 0.032964 9 1 0 -1.902958 -1.429822 0.773945 10 6 0 -3.111676 -0.160697 -0.583101 11 1 0 -2.929910 0.295935 -1.557655 12 1 0 -3.585183 0.606398 0.041554 13 1 0 -3.832584 -0.969343 -0.703148 14 6 0 0.716603 -1.193607 1.613491 15 1 0 -0.022663 -1.975789 1.777678 16 1 0 0.518718 -0.374176 2.302102 17 1 0 1.700888 -1.607815 1.825849 18 8 0 1.840969 0.123787 0.100535 19 8 0 1.974360 0.654632 -1.219602 20 1 0 1.423105 1.447721 -1.131473 21 8 0 -0.732588 1.249062 0.738744 22 8 0 0.123806 2.317247 0.285707 23 1 0 0.923230 2.108783 0.784681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088204 0.000000 3 H 1.770514 1.090049 0.000000 4 H 1.768078 1.089295 1.772397 0.000000 5 C 2.158708 1.518991 2.157324 2.143941 0.000000 6 C 2.742070 2.509705 2.771022 3.455140 1.538826 7 H 2.511591 2.732489 3.108156 3.720635 2.161571 8 C 3.392096 3.046004 2.731305 4.041777 2.532963 9 H 3.788134 3.165865 2.630206 3.999012 2.740127 10 C 4.360410 4.277403 3.887865 5.333380 3.899139 11 H 4.189901 4.379947 4.136925 5.468941 4.122604 12 H 5.251939 5.110042 4.801054 6.141326 4.461324 13 H 4.840932 4.723127 4.102485 5.738795 4.596604 14 C 3.462875 2.517698 2.800388 2.724473 1.520204 15 H 3.743532 2.718069 2.558433 2.982213 2.156564 16 H 4.298849 3.464783 3.762054 3.750961 2.164697 17 H 3.759456 2.797069 3.224316 2.561106 2.142239 18 O 2.716213 2.425871 3.371483 2.644555 1.440956 19 O 2.511405 2.813836 3.820233 3.149181 2.346900 20 H 3.087358 3.391105 4.277697 3.917654 2.635445 21 O 4.083269 3.806211 4.123843 4.613723 2.483312 22 O 4.427196 4.381672 4.970350 5.079169 3.086275 23 H 4.461119 4.288680 4.987830 4.805206 2.903094 6 7 8 9 10 6 C 0.000000 7 H 1.093217 0.000000 8 C 1.481630 2.113692 0.000000 9 H 2.218069 3.052074 1.081447 0.000000 10 C 2.575644 2.725628 1.480583 2.216586 0.000000 11 H 2.744343 2.441822 2.137369 3.077211 1.091470 12 H 3.042859 3.286443 2.134551 2.740888 1.096739 13 H 3.463966 3.640792 2.135203 2.473318 1.089967 14 C 2.542327 3.475247 3.068122 2.760929 4.532950 15 H 2.885844 3.868619 2.859370 2.200242 4.290668 16 H 2.722524 3.718869 3.294810 3.051911 4.642168 17 H 3.469910 4.276283 4.097319 3.758442 5.572967 18 O 2.441657 2.708799 3.775328 4.109035 5.007692 19 O 2.835591 2.508980 4.232937 4.832471 5.190150 20 H 2.614030 2.174131 4.058940 4.793074 4.842722 21 O 1.446900 2.055062 2.310821 2.923598 3.065087 22 O 2.360675 2.419630 3.570127 4.287968 4.166939 23 H 2.673037 2.917195 3.982309 4.528706 4.827197 11 12 13 14 15 11 H 0.000000 12 H 1.755915 0.000000 13 H 1.773678 1.760326 0.000000 14 C 5.056872 4.921012 5.110011 0.000000 15 H 4.973656 4.730049 4.656493 1.088706 0.000000 16 H 5.219177 4.786816 5.321614 1.088490 1.770106 17 H 6.042901 6.002416 6.117417 1.088799 1.763053 18 O 5.053762 5.447891 5.833528 2.299730 3.270191 19 O 4.928976 5.700996 6.051828 3.608927 4.459922 20 H 4.522939 5.212175 5.800684 3.874349 4.719515 21 O 3.318151 3.006059 4.075580 2.971862 3.461652 22 O 4.099862 4.091848 5.237608 3.800067 4.547261 23 H 4.860004 4.809905 5.857155 3.411070 4.308652 16 17 18 19 20 16 H 0.000000 17 H 1.773756 0.000000 18 O 2.615954 2.448423 0.000000 19 O 3.947118 3.803712 1.429109 0.000000 20 H 3.990822 4.261363 1.856140 0.969866 0.000000 21 O 2.577742 3.907089 2.880408 3.393528 2.860802 22 O 3.386084 4.501704 2.791811 2.907713 2.110131 23 H 2.937905 3.937243 2.291400 2.690090 2.087708 21 22 23 21 O 0.000000 22 O 1.442107 0.000000 23 H 1.866269 0.965148 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.870459 -1.513992 -1.822398 2 6 0 0.834037 -1.868915 -0.794345 3 1 0 -0.004245 -2.558008 -0.691184 4 1 0 1.757917 -2.404336 -0.579094 5 6 0 0.687027 -0.705020 0.170574 6 6 0 -0.587437 0.096084 -0.148737 7 1 0 -0.532558 0.466325 -1.175885 8 6 0 -1.841922 -0.671250 0.032082 9 1 0 -1.878195 -1.448188 0.783466 10 6 0 -3.105701 -0.215722 -0.590400 11 1 0 -2.930652 0.230597 -1.570942 12 1 0 -3.590932 0.552353 0.023969 13 1 0 -3.814236 -1.036735 -0.699690 14 6 0 0.737286 -1.161115 1.619875 15 1 0 0.009928 -1.952163 1.794441 16 1 0 0.526837 -0.335684 2.297507 17 1 0 1.727690 -1.557484 1.837762 18 8 0 1.841900 0.152916 0.089546 19 8 0 1.967535 0.668098 -1.237539 20 1 0 1.404297 1.453839 -1.159997 21 8 0 -0.748573 1.247431 0.712630 22 8 0 0.091631 2.322354 0.245436 23 1 0 0.894006 2.132700 0.747167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5771674 1.1061121 0.8765048 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.3921937692 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.3763617026 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.004956 0.001091 -0.009110 Ang= 1.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.158209959 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098138 -0.000439497 -0.000032211 2 6 0.000022478 -0.000993331 -0.000655492 3 1 0.000384327 0.000101596 -0.000110642 4 1 -0.000021733 -0.000181695 -0.000200255 5 6 0.001853105 -0.000423008 0.001865073 6 6 -0.003481026 0.001772627 0.003901892 7 1 -0.000449375 0.000199868 -0.000143671 8 6 -0.001009350 -0.002036588 -0.000947947 9 1 -0.000183281 0.000028682 -0.000347599 10 6 -0.000193956 -0.000167736 0.000010962 11 1 -0.000093859 0.000008619 -0.000007912 12 1 -0.000120264 0.000121141 -0.000081032 13 1 -0.000197923 0.000232529 -0.000025593 14 6 -0.000501522 -0.000608243 0.000784602 15 1 0.000422297 0.000189683 0.000374210 16 1 0.000076858 -0.000152063 0.000112677 17 1 -0.000087910 -0.000093066 0.000123206 18 8 -0.001271367 0.001253345 -0.004372263 19 8 -0.001626034 0.002148605 0.005682131 20 1 0.002366017 0.000474003 -0.004448736 21 8 0.003976441 0.003193977 -0.005456203 22 8 -0.001117100 -0.007145766 0.002427492 23 1 0.001351315 0.002516318 0.001547310 ------------------------------------------------------------------- Cartesian Forces: Max 0.007145766 RMS 0.001940402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008798558 RMS 0.001664546 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.81D-03 DEPred=-2.59D-03 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5276D-01 Trust test= 6.98D-01 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00333 0.00351 0.00444 0.00617 Eigenvalues --- 0.00867 0.00885 0.00945 0.00954 0.01109 Eigenvalues --- 0.04091 0.04621 0.05245 0.05536 0.05592 Eigenvalues --- 0.05721 0.05738 0.05846 0.06832 0.07162 Eigenvalues --- 0.07328 0.08478 0.14761 0.15663 0.15881 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16289 Eigenvalues --- 0.16962 0.17697 0.19937 0.22023 0.23894 Eigenvalues --- 0.25031 0.27662 0.29229 0.29939 0.31182 Eigenvalues --- 0.33323 0.33369 0.33848 0.33960 0.34030 Eigenvalues --- 0.34134 0.34202 0.34247 0.34314 0.34340 Eigenvalues --- 0.34381 0.34730 0.35240 0.36656 0.37598 Eigenvalues --- 0.39331 0.50397 0.52394 RFO step: Lambda=-3.65497755D-03 EMin= 2.26032954D-03 Quartic linear search produced a step of -0.21009. Iteration 1 RMS(Cart)= 0.09801222 RMS(Int)= 0.01590973 Iteration 2 RMS(Cart)= 0.02617204 RMS(Int)= 0.00197013 Iteration 3 RMS(Cart)= 0.00194596 RMS(Int)= 0.00001921 Iteration 4 RMS(Cart)= 0.00000862 RMS(Int)= 0.00001843 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 -0.00012 0.00217 -0.01136 -0.00919 2.04722 R2 2.05989 -0.00037 0.00215 -0.01186 -0.00971 2.05019 R3 2.05847 0.00003 0.00239 -0.01213 -0.00974 2.04873 R4 2.87048 0.00182 0.00490 -0.01997 -0.01507 2.85541 R5 2.90796 0.00038 0.00544 -0.02659 -0.02116 2.88680 R6 2.87277 0.00153 0.00496 -0.02108 -0.01612 2.85665 R7 2.72301 0.00198 0.00560 -0.02435 -0.01874 2.70427 R8 2.06588 0.00018 0.00170 -0.00823 -0.00654 2.05934 R9 2.79987 0.00229 0.00423 -0.01602 -0.01178 2.78809 R10 2.73424 -0.00245 0.00545 -0.03322 -0.02777 2.70647 R11 2.04364 -0.00025 0.00205 -0.01106 -0.00901 2.03463 R12 2.79790 0.00062 0.00413 -0.01960 -0.01547 2.78243 R13 2.06258 -0.00001 0.00241 -0.01233 -0.00992 2.05266 R14 2.07254 0.00009 0.00261 -0.01313 -0.01051 2.06203 R15 2.05974 -0.00004 0.00258 -0.01328 -0.01070 2.04904 R16 2.05736 -0.00037 0.00224 -0.01229 -0.01005 2.04730 R17 2.05695 -0.00006 0.00217 -0.01122 -0.00905 2.04790 R18 2.05753 -0.00002 0.00232 -0.01188 -0.00956 2.04797 R19 2.70062 -0.00010 0.00977 -0.05011 -0.04034 2.66028 R20 1.83278 -0.00136 0.00464 -0.02589 -0.02125 1.81153 R21 2.72519 -0.00454 0.01113 -0.06715 -0.05602 2.66917 R22 1.82386 0.00138 0.00458 -0.02130 -0.01671 1.80715 A1 1.89793 -0.00032 -0.00072 0.00193 0.00121 1.89914 A2 1.89506 -0.00032 -0.00123 0.00511 0.00388 1.89894 A3 1.93206 0.00052 0.00088 -0.00165 -0.00077 1.93129 A4 1.89950 -0.00023 -0.00092 0.00308 0.00215 1.90166 A5 1.92820 0.00006 0.00141 -0.00710 -0.00570 1.92249 A6 1.91047 0.00027 0.00048 -0.00106 -0.00058 1.90990 A7 1.92542 0.00116 0.00198 -0.00369 -0.00170 1.92371 A8 1.95252 -0.00083 0.00014 -0.00007 0.00005 1.95258 A9 1.92082 0.00033 -0.00072 0.00571 0.00497 1.92579 A10 1.96210 0.00005 0.00135 -0.00598 -0.00461 1.95749 A11 1.92000 -0.00166 -0.00209 -0.00364 -0.00573 1.91427 A12 1.77802 0.00086 -0.00105 0.00875 0.00767 1.78569 A13 1.90678 -0.00047 -0.00050 -0.00764 -0.00815 1.89863 A14 1.98919 0.00296 0.00361 -0.00151 0.00214 1.99133 A15 1.96379 -0.00422 -0.00092 -0.01197 -0.01294 1.95085 A16 1.90982 -0.00139 -0.00020 -0.00208 -0.00231 1.90751 A17 1.87071 0.00069 -0.00200 0.00514 0.00303 1.87375 A18 1.81848 0.00243 -0.00033 0.01954 0.01922 1.83771 A19 2.07746 0.00035 -0.00043 0.00364 0.00321 2.08067 A20 2.10838 -0.00023 0.00144 -0.00826 -0.00682 2.10155 A21 2.07661 -0.00014 -0.00114 0.00473 0.00359 2.08020 A22 1.94617 0.00003 0.00086 -0.00427 -0.00342 1.94275 A23 1.93649 0.00011 0.00115 -0.00541 -0.00426 1.93223 A24 1.94472 0.00038 0.00019 0.00112 0.00131 1.94603 A25 1.86276 -0.00015 -0.00067 0.00230 0.00163 1.86439 A26 1.89884 -0.00017 -0.00083 0.00359 0.00276 1.90160 A27 1.87139 -0.00023 -0.00083 0.00312 0.00229 1.87367 A28 1.92706 0.00061 0.00074 -0.00049 0.00026 1.92731 A29 1.93864 0.00014 0.00098 -0.00421 -0.00322 1.93541 A30 1.90718 0.00006 0.00073 -0.00370 -0.00297 1.90421 A31 1.89865 -0.00032 -0.00073 0.00265 0.00193 1.90057 A32 1.88717 -0.00035 -0.00080 0.00212 0.00132 1.88849 A33 1.90429 -0.00016 -0.00101 0.00387 0.00286 1.90715 A34 1.91486 0.00671 0.00227 0.01009 0.01236 1.92722 A35 1.73834 0.00880 0.00111 0.03847 0.03958 1.77791 A36 1.91280 0.00139 0.00171 -0.00423 -0.00251 1.91029 A37 1.74110 0.00360 0.00117 0.01213 0.01330 1.75440 D1 1.01770 -0.00056 -0.00149 -0.00433 -0.00582 1.01188 D2 -3.06749 -0.00023 0.00194 -0.01505 -0.01311 -3.08060 D3 -1.10414 0.00054 0.00032 -0.00112 -0.00080 -1.10493 D4 -1.08570 -0.00054 -0.00211 -0.00099 -0.00310 -1.08880 D5 1.11230 -0.00021 0.00132 -0.01171 -0.01039 1.10191 D6 3.07565 0.00056 -0.00030 0.00222 0.00192 3.07758 D7 3.10605 -0.00046 -0.00215 0.00028 -0.00187 3.10418 D8 -0.97914 -0.00013 0.00128 -0.01043 -0.00916 -0.98830 D9 0.98421 0.00064 -0.00034 0.00350 0.00315 0.98737 D10 -1.02882 -0.00107 0.00413 -0.06191 -0.05777 -1.08659 D11 1.11336 -0.00116 0.00604 -0.07143 -0.06538 1.04798 D12 -3.10431 0.00103 0.00751 -0.05573 -0.04826 3.13062 D13 3.06178 -0.00091 0.00135 -0.05448 -0.05309 3.00869 D14 -1.07922 -0.00101 0.00327 -0.06399 -0.06071 -1.13993 D15 0.98629 0.00119 0.00474 -0.04830 -0.04359 0.94270 D16 1.09350 -0.00099 0.00313 -0.05959 -0.05643 1.03708 D17 -3.04750 -0.00108 0.00505 -0.06910 -0.06405 -3.11154 D18 -0.98198 0.00112 0.00652 -0.05340 -0.04692 -1.02891 D19 -0.92974 -0.00012 -0.00124 0.00409 0.00285 -0.92689 D20 -3.03761 -0.00022 -0.00148 0.00386 0.00238 -3.03523 D21 1.14377 -0.00015 -0.00132 0.00411 0.00279 1.14656 D22 1.24803 0.00082 0.00258 -0.00551 -0.00292 1.24510 D23 -0.85985 0.00072 0.00234 -0.00574 -0.00339 -0.86324 D24 -2.96165 0.00079 0.00250 -0.00549 -0.00298 -2.96463 D25 -2.98077 -0.00061 0.00013 -0.00745 -0.00733 -2.98810 D26 1.19454 -0.00072 -0.00011 -0.00768 -0.00780 1.18674 D27 -0.90727 -0.00064 0.00005 -0.00743 -0.00739 -0.91466 D28 1.05281 -0.00059 0.00213 -0.06617 -0.06407 0.98874 D29 -1.07225 -0.00117 0.00149 -0.06292 -0.06143 -1.13368 D30 3.12654 -0.00094 0.00141 -0.05908 -0.05764 3.06889 D31 0.53438 -0.00080 0.00094 -0.00700 -0.00604 0.52834 D32 -2.82681 -0.00087 0.00008 -0.00583 -0.00572 -2.83253 D33 2.67490 -0.00039 0.00270 -0.01957 -0.01687 2.65803 D34 -0.68629 -0.00046 0.00185 -0.01840 -0.01655 -0.70284 D35 -1.61250 0.00101 0.00016 -0.00479 -0.00466 -1.61716 D36 1.30949 0.00094 -0.00069 -0.00362 -0.00434 1.30516 D37 1.39092 -0.00461 -0.01269 -0.14267 -0.15534 1.23558 D38 -0.70554 -0.00196 -0.01024 -0.12944 -0.13964 -0.84517 D39 -2.72889 -0.00181 -0.00901 -0.13842 -0.14750 -2.87639 D40 0.63169 0.00000 0.00027 0.00269 0.00297 0.63465 D41 -1.44223 0.00010 -0.00022 0.00616 0.00593 -1.43630 D42 2.75711 0.00007 -0.00007 0.00509 0.00503 2.76214 D43 -2.72940 -0.00001 -0.00050 0.00373 0.00324 -2.72616 D44 1.47987 0.00009 -0.00099 0.00720 0.00620 1.48607 D45 -0.60397 0.00006 -0.00083 0.00613 0.00530 -0.59867 D46 1.52357 0.00153 0.01738 0.06158 0.07896 1.60253 D47 -1.57477 -0.00392 -0.03592 -0.30533 -0.34126 -1.91602 Item Value Threshold Converged? Maximum Force 0.008799 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.754507 0.001800 NO RMS Displacement 0.107126 0.001200 NO Predicted change in Energy=-2.416016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.770925 -1.539879 -1.822165 2 6 0 0.766081 -1.873993 -0.791644 3 1 0 -0.074579 -2.543936 -0.645013 4 1 0 1.685322 -2.414125 -0.595133 5 6 0 0.663812 -0.696629 0.149909 6 6 0 -0.599984 0.108591 -0.146898 7 1 0 -0.535054 0.502421 -1.160927 8 6 0 -1.851428 -0.659198 -0.001377 9 1 0 -1.894997 -1.462307 0.714413 10 6 0 -3.100221 -0.171302 -0.610008 11 1 0 -2.912319 0.307598 -1.566679 12 1 0 -3.574955 0.575072 0.028913 13 1 0 -3.813376 -0.975510 -0.752780 14 6 0 0.740021 -1.124953 1.597628 15 1 0 0.008480 -1.897373 1.802426 16 1 0 0.558819 -0.285777 2.258956 17 1 0 1.725204 -1.530551 1.796109 18 8 0 1.813462 0.145553 0.019913 19 8 0 1.962212 0.571298 -1.313656 20 1 0 1.477074 1.398091 -1.311909 21 8 0 -0.737662 1.226538 0.737664 22 8 0 0.236933 2.198934 0.421974 23 1 0 0.810092 2.125462 1.183949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083342 0.000000 3 H 1.763149 1.084912 0.000000 4 H 1.762395 1.084142 1.765387 0.000000 5 C 2.147469 1.511016 2.142351 2.132689 0.000000 6 C 2.720913 2.492483 2.749558 3.433313 1.527630 7 H 2.512729 2.734349 3.123859 3.708967 2.143196 8 C 3.311737 2.991923 2.669026 3.992608 2.520064 9 H 3.680678 3.085292 2.516323 3.929320 2.729914 10 C 4.281133 4.228527 3.845143 5.285064 3.875743 11 H 4.128526 4.346337 4.127164 5.430468 4.091926 12 H 5.175537 5.051320 4.736562 6.082372 4.427077 13 H 4.741088 4.666927 4.055882 5.685960 4.575788 14 C 3.445011 2.504069 2.776063 2.713624 1.511674 15 H 3.721127 2.702537 2.532765 2.971047 2.145241 16 H 4.274729 3.445511 3.732762 3.734260 2.151255 17 H 3.742011 2.781068 3.197694 2.549575 2.128839 18 O 2.705701 2.415409 3.352638 2.635651 1.431036 19 O 2.476856 2.771764 3.781572 3.083131 2.331417 20 H 3.064421 3.388617 4.288585 3.884602 2.680701 21 O 4.059757 3.770056 4.070375 4.571830 2.451154 22 O 4.393180 4.282710 4.871378 4.940916 2.939478 23 H 4.740567 4.461003 5.092251 4.953687 3.009125 6 7 8 9 10 6 C 0.000000 7 H 1.089758 0.000000 8 C 1.475395 2.103986 0.000000 9 H 2.210574 3.037516 1.076679 0.000000 10 C 2.558124 2.708782 1.472398 2.207566 0.000000 11 H 2.720712 2.419500 2.123759 3.061190 1.086219 12 H 3.016450 3.265272 2.120115 2.728202 1.091177 13 H 3.445033 3.619152 2.124593 2.463697 1.084308 14 C 2.522026 3.447287 3.080480 2.799499 4.531067 15 H 2.862514 3.851740 2.871592 2.235236 4.296880 16 H 2.699349 3.676059 3.325333 3.129065 4.651089 17 H 3.445079 4.240968 4.096647 3.778966 5.560727 18 O 2.419487 2.652784 3.752266 4.101246 4.964019 19 O 2.853116 2.502880 4.216639 4.809020 5.164766 20 H 2.708179 2.207641 4.126604 4.864023 4.889508 21 O 1.432205 2.042069 2.311419 2.927431 3.058082 22 O 2.322408 2.445342 3.565024 4.246802 4.221327 23 H 2.797720 3.153113 4.030263 4.517749 4.876880 11 12 13 14 15 11 H 0.000000 12 H 1.748297 0.000000 13 H 1.766550 1.752767 0.000000 14 C 5.040300 4.895914 5.126419 0.000000 15 H 4.974317 4.700994 4.688869 1.083387 0.000000 16 H 5.199651 4.775169 5.353725 1.083700 1.763104 17 H 6.016125 5.970622 6.122155 1.083739 1.755489 18 O 4.987639 5.405517 5.789226 2.292520 3.257125 19 O 4.888211 5.697607 6.005382 3.584214 4.429602 20 H 4.529995 5.291329 5.825415 3.921021 4.766124 21 O 3.299027 2.996159 4.065766 2.907335 3.383676 22 O 4.177281 4.161961 5.278460 3.561388 4.328691 23 H 4.972618 4.792333 5.894353 3.277383 4.148288 16 17 18 19 20 16 H 0.000000 17 H 1.767525 0.000000 18 O 2.602593 2.443766 0.000000 19 O 3.932892 3.760929 1.407761 0.000000 20 H 4.053354 4.277651 1.858967 0.958618 0.000000 21 O 2.506449 3.845460 2.862155 3.453487 3.022456 22 O 3.106750 4.244085 2.619823 2.939081 2.277203 23 H 2.651952 3.818194 2.506346 3.159246 2.683886 21 22 23 21 O 0.000000 22 O 1.412462 0.000000 23 H 1.844662 0.956303 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.755566 -1.697846 -1.670223 2 6 0 0.745114 -1.934310 -0.613055 3 1 0 -0.103199 -2.578469 -0.407005 4 1 0 1.657940 -2.463728 -0.364395 5 6 0 0.654187 -0.673213 0.214312 6 6 0 -0.600044 0.114515 -0.159913 7 1 0 -0.528878 0.411315 -1.206057 8 6 0 -1.860200 -0.622692 0.052976 9 1 0 -1.914000 -1.355013 0.840408 10 6 0 -3.102376 -0.180134 -0.602079 11 1 0 -2.907407 0.205372 -1.598695 12 1 0 -3.569973 0.627702 -0.036905 13 1 0 -3.824150 -0.986345 -0.671285 14 6 0 0.722968 -0.965440 1.695876 15 1 0 -0.017478 -1.707384 1.969708 16 1 0 0.549875 -0.066315 2.275548 17 1 0 1.703221 -1.361451 1.934141 18 8 0 1.813352 0.140613 0.009650 19 8 0 1.969276 0.438471 -1.357376 20 1 0 1.493344 1.267052 -1.434126 21 8 0 -0.726933 1.311526 0.616150 22 8 0 0.258976 2.239575 0.213960 23 1 0 0.829879 2.231264 0.981107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6163803 1.1042059 0.9003414 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 624.2644180213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 624.2484764669 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 0.037687 -0.002290 0.016579 Ang= 4.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.154702510 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037845 0.000052779 -0.003098038 2 6 0.000034947 -0.002256816 -0.000657287 3 1 -0.001786144 -0.002578761 -0.000198618 4 1 0.002991621 -0.002153760 -0.000121708 5 6 0.001062344 -0.000955206 -0.001036473 6 6 0.001488618 0.001023578 0.002702502 7 1 -0.000370072 0.001222995 -0.003606134 8 6 -0.000770998 -0.000840659 -0.000618993 9 1 -0.000080064 -0.002460518 0.002054640 10 6 -0.000915042 -0.000609764 -0.000051507 11 1 0.000051542 0.001635340 -0.003176208 12 1 -0.002308892 0.002834186 0.001748804 13 1 -0.003022227 -0.002305020 -0.000689176 14 6 0.000630411 -0.000609432 0.001095771 15 1 -0.002324951 -0.001990363 0.001452096 16 1 -0.000431219 0.001559387 0.002883650 17 1 0.002941991 -0.001363442 0.001224672 18 8 0.007016527 -0.005255813 0.004140501 19 8 0.004094919 -0.002971700 -0.005687910 20 1 -0.002708837 0.008242874 0.002508749 21 8 -0.010803969 -0.003169827 0.003054418 22 8 -0.002263690 0.013012522 -0.005081726 23 1 0.007435340 -0.000062580 0.001157977 ------------------------------------------------------------------- Cartesian Forces: Max 0.013012522 RMS 0.003377555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015464995 RMS 0.004072663 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.51D-03 DEPred=-2.42D-03 R=-1.45D+00 Trust test=-1.45D+00 RLast= 4.90D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77262. Iteration 1 RMS(Cart)= 0.07233444 RMS(Int)= 0.00871488 Iteration 2 RMS(Cart)= 0.01394271 RMS(Int)= 0.00054820 Iteration 3 RMS(Cart)= 0.00057738 RMS(Int)= 0.00000348 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04722 0.00297 0.00710 0.00000 0.00710 2.05432 R2 2.05019 0.00295 0.00750 0.00000 0.00750 2.05769 R3 2.04873 0.00359 0.00752 0.00000 0.00752 2.05625 R4 2.85541 0.00803 0.01164 0.00000 0.01164 2.86705 R5 2.88680 0.01546 0.01635 0.00000 0.01635 2.90315 R6 2.85665 0.00709 0.01245 0.00000 0.01245 2.86910 R7 2.70427 0.00667 0.01448 0.00000 0.01448 2.71875 R8 2.05934 0.00377 0.00505 0.00000 0.00505 2.06440 R9 2.78809 0.00682 0.00910 0.00000 0.00910 2.79720 R10 2.70647 0.00764 0.02146 0.00000 0.02146 2.72793 R11 2.03463 0.00321 0.00696 0.00000 0.00696 2.04159 R12 2.78243 0.00666 0.01195 0.00000 0.01195 2.79438 R13 2.05266 0.00352 0.00767 0.00000 0.00767 2.06032 R14 2.06203 0.00397 0.00812 0.00000 0.00812 2.07015 R15 2.04904 0.00379 0.00826 0.00000 0.00826 2.05731 R16 2.04730 0.00326 0.00777 0.00000 0.00777 2.05507 R17 2.04790 0.00304 0.00699 0.00000 0.00699 2.05489 R18 2.04797 0.00341 0.00739 0.00000 0.00739 2.05536 R19 2.66028 0.00475 0.03117 0.00000 0.03117 2.69145 R20 1.81153 0.00849 0.01642 0.00000 0.01642 1.82795 R21 2.66917 0.01336 0.04328 0.00000 0.04328 2.71245 R22 1.80715 0.00538 0.01291 0.00000 0.01291 1.82006 A1 1.89914 -0.00097 -0.00094 0.00000 -0.00093 1.89821 A2 1.89894 -0.00094 -0.00300 0.00000 -0.00300 1.89594 A3 1.93129 0.00087 0.00059 0.00000 0.00059 1.93188 A4 1.90166 -0.00093 -0.00166 0.00000 -0.00166 1.89999 A5 1.92249 0.00120 0.00440 0.00000 0.00441 1.92690 A6 1.90990 0.00070 0.00044 0.00000 0.00045 1.91034 A7 1.92371 -0.00253 0.00132 0.00000 0.00132 1.92503 A8 1.95258 0.00062 -0.00004 0.00000 -0.00004 1.95254 A9 1.92579 -0.00020 -0.00384 0.00000 -0.00383 1.92195 A10 1.95749 0.00088 0.00356 0.00000 0.00356 1.96105 A11 1.91427 0.00436 0.00442 0.00000 0.00442 1.91870 A12 1.78569 -0.00294 -0.00593 0.00000 -0.00593 1.77977 A13 1.89863 0.00102 0.00630 0.00000 0.00630 1.90493 A14 1.99133 -0.00549 -0.00165 0.00000 -0.00166 1.98967 A15 1.95085 0.01073 0.01000 0.00000 0.01001 1.96086 A16 1.90751 0.00086 0.00179 0.00000 0.00179 1.90930 A17 1.87375 -0.00383 -0.00234 0.00000 -0.00233 1.87142 A18 1.83771 -0.00346 -0.01485 0.00000 -0.01486 1.82285 A19 2.08067 -0.00088 -0.00248 0.00000 -0.00248 2.07819 A20 2.10155 0.00173 0.00527 0.00000 0.00527 2.10683 A21 2.08020 -0.00083 -0.00277 0.00000 -0.00277 2.07743 A22 1.94275 0.00044 0.00264 0.00000 0.00264 1.94539 A23 1.93223 0.00089 0.00329 0.00000 0.00329 1.93552 A24 1.94603 0.00074 -0.00101 0.00000 -0.00101 1.94502 A25 1.86439 -0.00072 -0.00126 0.00000 -0.00126 1.86313 A26 1.90160 -0.00066 -0.00213 0.00000 -0.00213 1.89947 A27 1.87367 -0.00082 -0.00177 0.00000 -0.00177 1.87191 A28 1.92731 0.00062 -0.00020 0.00000 -0.00020 1.92711 A29 1.93541 0.00153 0.00249 0.00000 0.00249 1.93790 A30 1.90421 0.00051 0.00230 0.00000 0.00230 1.90651 A31 1.90057 -0.00123 -0.00149 0.00000 -0.00149 1.89908 A32 1.88849 -0.00052 -0.00102 0.00000 -0.00102 1.88747 A33 1.90715 -0.00097 -0.00221 0.00000 -0.00221 1.90494 A34 1.92722 0.00908 -0.00955 0.00000 -0.00955 1.91767 A35 1.77791 -0.00354 -0.03058 0.00000 -0.03058 1.74733 A36 1.91029 0.00428 0.00194 0.00000 0.00194 1.91223 A37 1.75440 0.00707 -0.01028 0.00000 -0.01028 1.74412 D1 1.01188 0.00131 0.00450 0.00000 0.00450 1.01638 D2 -3.08060 0.00100 0.01013 0.00000 0.01013 -3.07047 D3 -1.10493 -0.00236 0.00062 0.00000 0.00062 -1.10432 D4 -1.08880 0.00117 0.00240 0.00000 0.00240 -1.08640 D5 1.10191 0.00086 0.00803 0.00000 0.00803 1.10994 D6 3.07758 -0.00250 -0.00148 0.00000 -0.00148 3.07609 D7 3.10418 0.00114 0.00144 0.00000 0.00144 3.10563 D8 -0.98830 0.00083 0.00708 0.00000 0.00708 -0.98122 D9 0.98737 -0.00252 -0.00244 0.00000 -0.00244 0.98493 D10 -1.08659 0.00225 0.04463 0.00000 0.04463 -1.04196 D11 1.04798 0.00036 0.05052 0.00000 0.05052 1.09850 D12 3.13062 -0.00014 0.03729 0.00000 0.03730 -3.11527 D13 3.00869 0.00272 0.04102 0.00000 0.04101 3.04970 D14 -1.13993 0.00083 0.04690 0.00000 0.04690 -1.09303 D15 0.94270 0.00033 0.03368 0.00000 0.03368 0.97639 D16 1.03708 0.00321 0.04360 0.00000 0.04359 1.08067 D17 -3.11154 0.00132 0.04948 0.00000 0.04948 -3.06206 D18 -1.02891 0.00082 0.03625 0.00000 0.03626 -0.99265 D19 -0.92689 0.00004 -0.00220 0.00000 -0.00220 -0.92909 D20 -3.03523 0.00017 -0.00184 0.00000 -0.00184 -3.03707 D21 1.14656 0.00009 -0.00216 0.00000 -0.00216 1.14440 D22 1.24510 -0.00216 0.00226 0.00000 0.00226 1.24736 D23 -0.86324 -0.00203 0.00262 0.00000 0.00262 -0.86062 D24 -2.96463 -0.00212 0.00230 0.00000 0.00230 -2.96233 D25 -2.98810 0.00168 0.00566 0.00000 0.00567 -2.98244 D26 1.18674 0.00181 0.00603 0.00000 0.00603 1.19277 D27 -0.91466 0.00172 0.00571 0.00000 0.00571 -0.90895 D28 0.98874 0.00413 0.04950 0.00000 0.04951 1.03825 D29 -1.13368 0.00456 0.04746 0.00000 0.04746 -1.08621 D30 3.06889 0.00315 0.04454 0.00000 0.04453 3.11342 D31 0.52834 0.00310 0.00467 0.00000 0.00466 0.53300 D32 -2.83253 0.00310 0.00442 0.00000 0.00442 -2.82811 D33 2.65803 0.00126 0.01303 0.00000 0.01303 2.67106 D34 -0.70284 0.00126 0.01279 0.00000 0.01279 -0.69005 D35 -1.61716 -0.00455 0.00360 0.00000 0.00360 -1.61356 D36 1.30516 -0.00454 0.00335 0.00000 0.00336 1.30851 D37 1.23558 0.00924 0.12002 0.00000 0.12001 1.35559 D38 -0.84517 0.00417 0.10789 0.00000 0.10788 -0.73730 D39 -2.87639 0.00662 0.11396 0.00000 0.11397 -2.76241 D40 0.63465 0.00006 -0.00229 0.00000 -0.00229 0.63236 D41 -1.43630 0.00009 -0.00458 0.00000 -0.00458 -1.44089 D42 2.76214 0.00004 -0.00388 0.00000 -0.00388 2.75825 D43 -2.72616 0.00005 -0.00250 0.00000 -0.00250 -2.72866 D44 1.48607 0.00009 -0.00479 0.00000 -0.00479 1.48128 D45 -0.59867 0.00004 -0.00409 0.00000 -0.00409 -0.60277 D46 1.60253 0.00425 -0.06101 0.00000 -0.06101 1.54152 D47 -1.91602 0.00624 0.26366 0.00000 0.26366 -1.65236 Item Value Threshold Converged? Maximum Force 0.015465 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.565040 0.001800 NO RMS Displacement 0.081928 0.001200 NO Predicted change in Energy=-3.161574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.827074 -1.510336 -1.831749 2 6 0 0.793996 -1.870875 -0.806712 3 1 0 -0.052735 -2.547218 -0.700551 4 1 0 1.710725 -2.420025 -0.601640 5 6 0 0.670725 -0.712444 0.165228 6 6 0 -0.592181 0.107298 -0.140141 7 1 0 -0.530959 0.492982 -1.160388 8 6 0 -1.854583 -0.647751 0.024994 9 1 0 -1.901261 -1.438046 0.760140 10 6 0 -3.109747 -0.164062 -0.589194 11 1 0 -2.926819 0.297918 -1.559665 12 1 0 -3.583760 0.598063 0.038931 13 1 0 -3.828614 -0.971993 -0.714512 14 6 0 0.721973 -1.177947 1.609461 15 1 0 -0.015340 -1.958291 1.782896 16 1 0 0.527804 -0.354146 2.292170 17 1 0 1.706667 -1.589883 1.818427 18 8 0 1.834214 0.129672 0.081607 19 8 0 1.970741 0.636778 -1.242290 20 1 0 1.434270 1.438719 -1.173197 21 8 0 -0.734774 1.243676 0.738593 22 8 0 0.150307 2.291812 0.316314 23 1 0 0.906139 2.110122 0.884943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087099 0.000000 3 H 1.768841 1.088881 0.000000 4 H 1.766788 1.088123 1.770805 0.000000 5 C 2.156153 1.517177 2.153918 2.141383 0.000000 6 C 2.737254 2.505788 2.766137 3.450176 1.536280 7 H 2.511625 2.732840 3.111746 3.717923 2.157395 8 C 3.373846 3.033602 2.716808 4.030514 2.530026 9 H 3.763898 3.147503 2.604022 3.983110 2.737797 10 C 4.342230 4.266115 3.877777 5.322262 3.893822 11 H 4.175587 4.372078 4.134397 5.460022 4.115630 12 H 5.234525 5.096618 4.786206 6.127867 4.453540 13 H 4.818036 4.710097 4.091307 5.726588 4.591880 14 C 3.458823 2.514603 2.794858 2.722013 1.518265 15 H 3.738448 2.714542 2.552596 2.979684 2.153990 16 H 4.293372 3.460404 3.755392 3.747171 2.161639 17 H 3.755502 2.793435 3.218266 2.558491 2.139191 18 O 2.713833 2.423501 3.367208 2.642543 1.438700 19 O 2.503105 2.804066 3.811268 3.134021 2.343405 20 H 3.082094 3.390823 4.280452 3.910628 2.646107 21 O 4.078064 3.798096 4.111835 4.604280 2.476001 22 O 4.419108 4.359299 4.948884 5.047668 3.052739 23 H 4.527072 4.326963 5.012389 4.835237 2.922377 6 7 8 9 10 6 C 0.000000 7 H 1.092431 0.000000 8 C 1.480212 2.111489 0.000000 9 H 2.216367 3.048774 1.080363 0.000000 10 C 2.571659 2.721786 1.478722 2.214537 0.000000 11 H 2.738963 2.436723 2.134273 3.073570 1.090276 12 H 3.036851 3.281616 2.131267 2.738007 1.095474 13 H 3.459664 3.635862 2.132792 2.471132 1.088681 14 C 2.537708 3.468992 3.070877 2.769541 4.532563 15 H 2.880533 3.864910 2.861914 2.207574 4.292019 16 H 2.717247 3.709280 3.301827 3.069578 4.644370 17 H 3.464261 4.268329 4.097135 3.763000 5.570229 18 O 2.436609 2.696032 3.770255 4.107545 4.997901 19 O 2.839657 2.507167 4.229554 4.827734 5.184519 20 H 2.635600 2.180987 4.074993 4.810336 4.853664 21 O 1.443559 2.052123 2.310994 2.924515 3.063535 22 O 2.351966 2.424987 3.570082 4.279924 4.180816 23 H 2.703158 2.977208 3.995868 4.526209 4.844826 11 12 13 14 15 11 H 0.000000 12 H 1.754186 0.000000 13 H 1.772059 1.758609 0.000000 14 C 5.053239 4.915294 5.113816 0.000000 15 H 4.973922 4.723344 4.663785 1.087496 0.000000 16 H 5.215001 4.784218 5.329189 1.087401 1.768515 17 H 6.036927 5.995192 6.118570 1.087648 1.761334 18 O 5.038801 5.438351 5.823667 2.298105 3.267235 19 O 4.919517 5.700483 6.041458 3.603489 4.453163 20 H 4.524365 5.230351 5.806881 3.885549 4.730701 21 O 3.313836 3.003842 4.073395 2.957157 3.443944 22 O 4.118691 4.109621 5.248508 3.746766 4.499075 23 H 4.894053 4.812614 5.871591 3.371979 4.267017 16 17 18 19 20 16 H 0.000000 17 H 1.772341 0.000000 18 O 2.612924 2.447382 0.000000 19 O 3.944161 3.794172 1.424255 0.000000 20 H 4.005597 4.265729 1.856904 0.967308 0.000000 21 O 2.561394 3.893036 2.876167 3.407643 2.897884 22 O 3.323794 4.443664 2.750542 2.912450 2.143588 23 H 2.862873 3.899009 2.329990 2.798078 2.228372 21 22 23 21 O 0.000000 22 O 1.435366 0.000000 23 H 1.861382 0.963136 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.842123 -1.555552 -1.792359 2 6 0 0.810802 -1.885530 -0.757025 3 1 0 -0.030983 -2.564680 -0.631263 4 1 0 1.731396 -2.421469 -0.535012 5 6 0 0.678073 -0.699516 0.179768 6 6 0 -0.590605 0.101312 -0.150819 7 1 0 -0.531333 0.456776 -1.182099 8 6 0 -1.847519 -0.657836 0.035964 9 1 0 -1.888992 -1.426131 0.794374 10 6 0 -3.105687 -0.202074 -0.593254 11 1 0 -2.925322 0.232044 -1.576978 12 1 0 -3.585901 0.574936 0.011489 13 1 0 -3.818429 -1.018715 -0.694847 14 6 0 0.731480 -1.121252 1.637305 15 1 0 -0.000180 -1.901529 1.833494 16 1 0 0.530595 -0.278882 2.294951 17 1 0 1.719014 -1.519420 1.859154 18 8 0 1.835358 0.148358 0.071793 19 8 0 1.969304 0.616671 -1.266580 20 1 0 1.426837 1.416305 -1.221851 21 8 0 -0.742410 1.262354 0.693455 22 8 0 0.135250 2.303957 0.240628 23 1 0 0.891900 2.144973 0.814942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5860337 1.1056047 0.8819448 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.4744588259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.4585659601 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007662 -0.000587 0.004546 Ang= 1.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 -0.030035 0.001732 -0.012034 Ang= -3.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.158638865 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048060 -0.000319525 -0.000711170 2 6 0.000022441 -0.001263076 -0.000656265 3 1 -0.000102111 -0.000504266 -0.000155829 4 1 0.000654637 -0.000629761 -0.000179462 5 6 0.001615972 -0.000540696 0.001201291 6 6 -0.002254460 0.001631369 0.003625721 7 1 -0.000454901 0.000420550 -0.000880996 8 6 -0.000969200 -0.001762546 -0.000855993 9 1 -0.000174343 -0.000535475 0.000188789 10 6 -0.000344071 -0.000270069 0.000009151 11 1 -0.000065675 0.000360982 -0.000726853 12 1 -0.000609744 0.000739546 0.000319099 13 1 -0.000835106 -0.000337572 -0.000162002 14 6 -0.000253412 -0.000607856 0.000835693 15 1 -0.000184192 -0.000304335 0.000606860 16 1 -0.000065868 0.000225258 0.000752676 17 1 0.000588670 -0.000390515 0.000377922 18 8 0.000457645 -0.000129924 -0.002516909 19 8 -0.000275778 0.001201483 0.003195607 20 1 0.001060343 0.002281678 -0.002092269 21 8 0.001171278 0.001836163 -0.003542827 22 8 -0.001854447 -0.002707382 0.001243649 23 1 0.002920385 0.001605969 0.000124115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625721 RMS 0.001266333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007792817 RMS 0.001411637 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00333 0.00351 0.00532 0.00565 Eigenvalues --- 0.00866 0.00884 0.00945 0.00954 0.03797 Eigenvalues --- 0.04387 0.04582 0.05152 0.05541 0.05601 Eigenvalues --- 0.05724 0.05743 0.06035 0.07081 0.07164 Eigenvalues --- 0.07335 0.08885 0.13589 0.15661 0.15882 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16467 Eigenvalues --- 0.17303 0.18274 0.21390 0.22071 0.23665 Eigenvalues --- 0.25491 0.28598 0.29230 0.29761 0.32153 Eigenvalues --- 0.33324 0.33372 0.33915 0.33963 0.34069 Eigenvalues --- 0.34179 0.34208 0.34267 0.34332 0.34347 Eigenvalues --- 0.34390 0.35120 0.35556 0.36756 0.38349 Eigenvalues --- 0.39272 0.51057 0.52398 RFO step: Lambda=-2.04797457D-03 EMin= 2.53652811D-03 Quartic linear search produced a step of -0.01212. Iteration 1 RMS(Cart)= 0.07516025 RMS(Int)= 0.01115890 Iteration 2 RMS(Cart)= 0.01809510 RMS(Int)= 0.00101498 Iteration 3 RMS(Cart)= 0.00099405 RMS(Int)= 0.00004445 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00004443 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05432 0.00056 0.00003 -0.00501 -0.00499 2.04933 R2 2.05769 0.00038 0.00003 -0.00574 -0.00572 2.05197 R3 2.05625 0.00084 0.00003 -0.00473 -0.00471 2.05155 R4 2.86705 0.00321 0.00004 -0.00176 -0.00172 2.86533 R5 2.90315 0.00351 0.00006 -0.00321 -0.00315 2.90000 R6 2.86910 0.00278 0.00004 -0.00366 -0.00362 2.86548 R7 2.71875 0.00305 0.00005 -0.00694 -0.00689 2.71186 R8 2.06440 0.00095 0.00002 -0.00216 -0.00214 2.06226 R9 2.79720 0.00334 0.00003 -0.00038 -0.00035 2.79685 R10 2.72793 -0.00097 0.00008 -0.02090 -0.02082 2.70711 R11 2.04159 0.00053 0.00002 -0.00494 -0.00491 2.03668 R12 2.79438 0.00197 0.00004 -0.00594 -0.00590 2.78848 R13 2.06032 0.00079 0.00003 -0.00496 -0.00493 2.05539 R14 2.07015 0.00096 0.00003 -0.00491 -0.00488 2.06527 R15 2.05731 0.00082 0.00003 -0.00541 -0.00538 2.05192 R16 2.05507 0.00044 0.00003 -0.00582 -0.00579 2.04928 R17 2.05489 0.00066 0.00002 -0.00470 -0.00467 2.05022 R18 2.05536 0.00075 0.00003 -0.00481 -0.00478 2.05057 R19 2.69145 0.00029 0.00011 -0.02819 -0.02808 2.66337 R20 1.82795 0.00115 0.00006 -0.01275 -0.01269 1.81525 R21 2.71245 -0.00055 0.00015 -0.03933 -0.03918 2.67327 R22 1.82006 0.00206 0.00005 -0.00882 -0.00878 1.81129 A1 1.89821 -0.00047 0.00000 -0.00132 -0.00132 1.89689 A2 1.89594 -0.00046 -0.00001 0.00059 0.00058 1.89652 A3 1.93188 0.00061 0.00000 0.00253 0.00253 1.93441 A4 1.89999 -0.00039 -0.00001 -0.00075 -0.00075 1.89924 A5 1.92690 0.00031 0.00002 -0.00239 -0.00237 1.92453 A6 1.91034 0.00037 0.00000 0.00132 0.00131 1.91166 A7 1.92503 0.00014 0.00000 0.00025 0.00025 1.92528 A8 1.95254 -0.00055 0.00000 -0.00293 -0.00293 1.94961 A9 1.92195 0.00068 -0.00001 0.00808 0.00807 1.93003 A10 1.96105 0.00054 0.00001 -0.00143 -0.00143 1.95963 A11 1.91870 -0.00048 0.00002 -0.00358 -0.00357 1.91512 A12 1.77977 -0.00035 -0.00002 -0.00019 -0.00021 1.77956 A13 1.90493 0.00014 0.00002 -0.00924 -0.00929 1.89564 A14 1.98967 0.00113 -0.00001 0.00893 0.00886 1.99854 A15 1.96086 -0.00171 0.00004 -0.00817 -0.00844 1.95242 A16 1.90930 -0.00102 0.00001 -0.00850 -0.00840 1.90090 A17 1.87142 -0.00057 -0.00001 -0.01049 -0.01056 1.86086 A18 1.82285 0.00197 -0.00005 0.02731 0.02724 1.85009 A19 2.07819 0.00010 -0.00001 0.00257 0.00256 2.08075 A20 2.10683 0.00020 0.00002 -0.00390 -0.00388 2.10294 A21 2.07743 -0.00030 -0.00001 0.00112 0.00111 2.07853 A22 1.94539 0.00011 0.00001 -0.00188 -0.00187 1.94352 A23 1.93552 0.00029 0.00001 -0.00156 -0.00155 1.93397 A24 1.94502 0.00046 0.00000 0.00331 0.00331 1.94833 A25 1.86313 -0.00028 0.00000 -0.00052 -0.00053 1.86260 A26 1.89947 -0.00028 -0.00001 0.00067 0.00067 1.90013 A27 1.87191 -0.00037 -0.00001 -0.00009 -0.00009 1.87181 A28 1.92711 0.00064 0.00000 0.00320 0.00320 1.93031 A29 1.93790 0.00045 0.00001 0.00015 0.00016 1.93806 A30 1.90651 0.00017 0.00001 -0.00132 -0.00131 1.90519 A31 1.89908 -0.00054 -0.00001 -0.00122 -0.00123 1.89785 A32 1.88747 -0.00040 0.00000 -0.00099 -0.00099 1.88647 A33 1.90494 -0.00034 -0.00001 0.00014 0.00013 1.90507 A34 1.91767 0.00779 -0.00003 0.03271 0.03268 1.95034 A35 1.74733 0.00493 -0.00011 0.04713 0.04702 1.79435 A36 1.91223 -0.00028 0.00001 -0.00273 -0.00272 1.90951 A37 1.74412 0.00477 -0.00004 0.03285 0.03281 1.77693 D1 1.01638 -0.00022 0.00002 -0.01083 -0.01081 1.00557 D2 -3.07047 0.00018 0.00004 -0.01470 -0.01466 -3.08513 D3 -1.10432 -0.00016 0.00000 -0.01183 -0.01184 -1.11615 D4 -1.08640 -0.00024 0.00001 -0.00926 -0.00925 -1.09565 D5 1.10994 0.00016 0.00003 -0.01313 -0.01310 1.09684 D6 3.07609 -0.00018 -0.00001 -0.01026 -0.01027 3.06582 D7 3.10563 -0.00018 0.00001 -0.00768 -0.00767 3.09795 D8 -0.98122 0.00022 0.00003 -0.01156 -0.01153 -0.99275 D9 0.98493 -0.00011 -0.00001 -0.00869 -0.00870 0.97623 D10 -1.04196 -0.00027 0.00016 0.06113 0.06133 -0.98063 D11 1.09850 -0.00070 0.00018 0.04939 0.04960 1.14809 D12 -3.11527 0.00142 0.00013 0.08540 0.08547 -3.02980 D13 3.04970 -0.00005 0.00015 0.06587 0.06605 3.11576 D14 -1.09303 -0.00049 0.00017 0.05413 0.05432 -1.03871 D15 0.97639 0.00164 0.00012 0.09013 0.09020 1.06658 D16 1.08067 0.00036 0.00016 0.06905 0.06924 1.14991 D17 -3.06206 -0.00008 0.00018 0.05731 0.05751 -3.00456 D18 -0.99265 0.00205 0.00013 0.09332 0.09338 -0.89926 D19 -0.92909 0.00005 -0.00001 -0.00213 -0.00213 -0.93122 D20 -3.03707 0.00001 -0.00001 -0.00282 -0.00283 -3.03990 D21 1.14440 0.00004 -0.00001 -0.00223 -0.00224 1.14217 D22 1.24736 0.00022 0.00001 -0.00518 -0.00517 1.24219 D23 -0.86062 0.00018 0.00001 -0.00588 -0.00587 -0.86648 D24 -2.96233 0.00021 0.00001 -0.00528 -0.00527 -2.96760 D25 -2.98244 -0.00030 0.00002 -0.01014 -0.01012 -2.99256 D26 1.19277 -0.00035 0.00002 -0.01084 -0.01082 1.18195 D27 -0.90895 -0.00031 0.00002 -0.01024 -0.01022 -0.91917 D28 1.03825 0.00122 0.00018 0.04765 0.04782 1.08607 D29 -1.08621 0.00092 0.00017 0.04440 0.04458 -1.04164 D30 3.11342 0.00070 0.00016 0.04776 0.04792 -3.12184 D31 0.53300 -0.00016 0.00002 -0.00240 -0.00226 0.53074 D32 -2.82811 -0.00020 0.00002 -0.00336 -0.00322 -2.83134 D33 2.67106 0.00004 0.00005 -0.01455 -0.01448 2.65658 D34 -0.69005 0.00000 0.00005 -0.01551 -0.01544 -0.70549 D35 -1.61356 -0.00008 0.00001 -0.01660 -0.01673 -1.63029 D36 1.30851 -0.00012 0.00001 -0.01756 -0.01769 1.29082 D37 1.35559 -0.00116 0.00043 -0.07079 -0.07032 1.28527 D38 -0.73730 0.00007 0.00038 -0.04769 -0.04737 -0.78467 D39 -2.76241 0.00055 0.00041 -0.04631 -0.04588 -2.80830 D40 0.63236 0.00001 -0.00001 0.00579 0.00578 0.63814 D41 -1.44089 0.00009 -0.00002 0.00870 0.00868 -1.43220 D42 2.75825 0.00006 -0.00001 0.00767 0.00765 2.76590 D43 -2.72866 0.00002 -0.00001 0.00501 0.00500 -2.72366 D44 1.48128 0.00010 -0.00002 0.00792 0.00790 1.48918 D45 -0.60277 0.00006 -0.00001 0.00689 0.00687 -0.59590 D46 1.54152 0.00260 -0.00022 0.30634 0.30612 1.84764 D47 -1.65236 0.00010 0.00094 -0.03509 -0.03415 -1.68651 Item Value Threshold Converged? Maximum Force 0.007793 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.440698 0.001800 NO RMS Displacement 0.085323 0.001200 NO Predicted change in Energy=-1.197332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.829213 -1.506945 -1.839490 2 6 0 0.801768 -1.869092 -0.817653 3 1 0 -0.030508 -2.558971 -0.715341 4 1 0 1.725337 -2.401735 -0.612936 5 6 0 0.653201 -0.718384 0.158499 6 6 0 -0.616301 0.085043 -0.154397 7 1 0 -0.569925 0.419439 -1.192164 8 6 0 -1.879634 -0.657145 0.054479 9 1 0 -1.921685 -1.421031 0.813613 10 6 0 -3.136273 -0.183150 -0.556740 11 1 0 -2.961886 0.239693 -1.543560 12 1 0 -3.588534 0.606663 0.048296 13 1 0 -3.866634 -0.982201 -0.641130 14 6 0 0.691726 -1.195145 1.597432 15 1 0 -0.037305 -1.981650 1.758409 16 1 0 0.483134 -0.380841 2.283339 17 1 0 1.675745 -1.598704 1.812669 18 8 0 1.798859 0.143846 0.100093 19 8 0 1.945656 0.731694 -1.172419 20 1 0 1.667477 1.638637 -1.021409 21 8 0 -0.713388 1.264866 0.652299 22 8 0 0.217858 2.225881 0.193579 23 1 0 0.955962 2.083257 0.788196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084461 0.000000 3 H 1.763403 1.085856 0.000000 4 H 1.762987 1.085633 1.765843 0.000000 5 C 2.155172 1.516270 2.149143 2.139687 0.000000 6 C 2.731936 2.503891 2.765614 3.446388 1.534611 7 H 2.467301 2.694286 3.064190 3.682765 2.148248 8 C 3.412789 3.069095 2.762034 4.060154 2.535710 9 H 3.822797 3.206086 2.684988 4.037028 2.748259 10 C 4.372981 4.291694 3.913497 5.344205 3.893348 11 H 4.184584 4.374814 4.136598 5.460152 4.108986 12 H 5.248578 5.114097 4.823270 6.142061 4.445246 13 H 4.874669 4.755177 4.148201 5.769403 4.597599 14 C 3.453774 2.509771 2.780389 2.722120 1.516349 15 H 3.731095 2.711606 2.540233 2.984402 2.152290 16 H 4.287843 3.454355 3.741678 3.743727 2.158195 17 H 3.750107 2.784878 3.197537 2.555558 2.134676 18 O 2.725308 2.426596 3.364035 2.644579 1.435055 19 O 2.589002 2.863289 3.865568 3.190602 2.354677 20 H 3.356580 3.618720 4.538363 4.061380 2.824267 21 O 4.033803 3.778644 4.118069 4.581721 2.458594 22 O 4.294312 4.258209 4.876743 4.933335 2.976482 23 H 4.450882 4.268910 4.978356 4.761330 2.887451 6 7 8 9 10 6 C 0.000000 7 H 1.091299 0.000000 8 C 1.480028 2.104398 0.000000 9 H 2.215700 3.039363 1.077763 0.000000 10 C 2.565944 2.711645 1.475602 2.210303 0.000000 11 H 2.730469 2.424307 2.128219 3.065336 1.087668 12 H 3.024458 3.268913 2.125463 2.734162 1.092892 13 H 3.455515 3.624434 2.130188 2.468132 1.085831 14 C 2.533519 3.461285 3.046644 2.737758 4.507568 15 H 2.874939 3.841196 2.837580 2.181243 4.265925 16 H 2.714472 3.718669 3.259882 3.004204 4.604914 17 H 3.458009 4.259690 4.076577 3.737805 5.547379 18 O 2.429242 2.712382 3.764967 4.098829 4.989377 19 O 2.831633 2.534963 4.250529 4.851275 5.200192 20 H 2.894997 2.553736 4.360063 5.060727 5.158570 21 O 1.432539 2.034053 2.326294 2.949583 3.070651 22 O 2.323811 2.409174 3.568005 4.273412 4.197214 23 H 2.711707 3.003073 4.011078 4.534483 4.867427 11 12 13 14 15 11 H 0.000000 12 H 1.749674 0.000000 13 H 1.768042 1.754177 0.000000 14 C 5.027273 4.895607 5.082829 0.000000 15 H 4.938677 4.715409 4.628222 1.084431 0.000000 16 H 5.186364 4.748585 5.275853 1.084928 1.763234 17 H 6.012620 5.974052 6.092550 1.085117 1.756170 18 O 5.037407 5.407485 5.823676 2.293614 3.261785 19 O 4.946087 5.668601 6.082961 3.599600 4.459161 20 H 4.864225 5.462133 6.135127 3.980042 4.872385 21 O 3.305831 3.010733 4.082306 2.986516 3.495773 22 O 4.131993 4.139033 5.260380 3.728105 4.496344 23 H 4.917860 4.835311 5.890453 3.387123 4.295505 16 17 18 19 20 16 H 0.000000 17 H 1.768344 0.000000 18 O 2.602498 2.446335 0.000000 19 O 3.913945 3.796624 1.409397 0.000000 20 H 4.049978 4.302609 1.873346 0.960590 0.000000 21 O 2.607740 3.905695 2.805887 3.268697 2.934199 22 O 3.351487 4.401629 2.615946 2.661547 1.980516 23 H 2.920754 3.889019 2.223798 2.578803 1.994645 21 22 23 21 O 0.000000 22 O 1.414635 0.000000 23 H 1.864125 0.958493 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.760773 -1.489635 -1.882117 2 6 0 0.715659 -1.879999 -0.871357 3 1 0 -0.149563 -2.530801 -0.788109 4 1 0 1.611907 -2.463261 -0.683889 5 6 0 0.624058 -0.752691 0.138524 6 6 0 -0.604384 0.121125 -0.148545 7 1 0 -0.541731 0.483323 -1.176076 8 6 0 -1.902703 -0.563831 0.040359 9 1 0 -1.982220 -1.346797 0.776711 10 6 0 -3.134557 -0.010730 -0.554636 11 1 0 -2.939686 0.431965 -1.528837 12 1 0 -3.547302 0.782180 0.074133 13 1 0 -3.903387 -0.770028 -0.661389 14 6 0 0.639243 -1.273039 1.562716 15 1 0 -0.127611 -2.027121 1.701590 16 1 0 0.471087 -0.470059 2.272657 17 1 0 1.602225 -1.730715 1.764408 18 8 0 1.810774 0.053459 0.103749 19 8 0 1.986176 0.670677 -1.151111 20 1 0 1.753011 1.585359 -0.972993 21 8 0 -0.643157 1.279969 0.692730 22 8 0 0.334221 2.207111 0.261067 23 1 0 1.064483 2.010844 0.850054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6254589 1.1191314 0.8826386 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 624.0621397882 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 624.0464884017 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999277 -0.025898 0.000229 0.027844 Ang= -4.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.154342540 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000179857 0.000818631 -0.002700856 2 6 0.001048811 0.000399728 0.000071117 3 1 -0.001928258 -0.001743989 -0.000116760 4 1 0.002079771 -0.001522994 0.000162465 5 6 -0.002310029 0.000596467 -0.001536846 6 6 0.000755471 -0.000315558 -0.003644644 7 1 0.001025053 0.000460847 -0.002257804 8 6 0.000814229 -0.000215737 0.000524642 9 1 -0.000291812 -0.001866144 0.001418229 10 6 -0.000278465 -0.000129513 -0.000039976 11 1 0.000066726 0.001062401 -0.002367955 12 1 -0.001470299 0.002091494 0.001191446 13 1 -0.002021264 -0.001790696 -0.000239991 14 6 0.001040768 0.000010371 0.000298149 15 1 -0.001376363 -0.001866676 0.000362610 16 1 -0.000313922 0.001769625 0.001807558 17 1 0.002239291 -0.000930591 0.001158952 18 8 0.005045881 -0.000109160 0.007679949 19 8 0.009563438 -0.009802108 -0.013016928 20 1 -0.007356730 0.001008682 0.000990971 21 8 -0.005131297 -0.002142889 0.005327834 22 8 -0.004409405 0.015757297 -0.001550000 23 1 0.003028549 -0.001539488 0.006477839 ------------------------------------------------------------------- Cartesian Forces: Max 0.015757297 RMS 0.003770001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035811854 RMS 0.005926737 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 4.30D-03 DEPred=-1.20D-03 R=-3.59D+00 Trust test=-3.59D+00 RLast= 4.10D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83131. Iteration 1 RMS(Cart)= 0.06219722 RMS(Int)= 0.00682509 Iteration 2 RMS(Cart)= 0.01141783 RMS(Int)= 0.00034835 Iteration 3 RMS(Cart)= 0.00036069 RMS(Int)= 0.00000624 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04933 0.00282 0.00414 0.00000 0.00414 2.05348 R2 2.05197 0.00258 0.00475 0.00000 0.00475 2.05672 R3 2.05155 0.00255 0.00391 0.00000 0.00391 2.05546 R4 2.86533 0.00336 0.00143 0.00000 0.00143 2.86676 R5 2.90000 0.01151 0.00262 0.00000 0.00262 2.90262 R6 2.86548 0.00380 0.00301 0.00000 0.00301 2.86849 R7 2.71186 0.00062 0.00573 0.00000 0.00573 2.71759 R8 2.06226 0.00233 0.00178 0.00000 0.00178 2.06403 R9 2.79685 0.00320 0.00029 0.00000 0.00029 2.79714 R10 2.70711 0.01616 0.01731 0.00000 0.01731 2.72442 R11 2.03668 0.00233 0.00408 0.00000 0.00408 2.04076 R12 2.78848 0.00415 0.00490 0.00000 0.00490 2.79339 R13 2.05539 0.00257 0.00410 0.00000 0.00410 2.05949 R14 2.06527 0.00278 0.00406 0.00000 0.00406 2.06932 R15 2.05192 0.00269 0.00448 0.00000 0.00448 2.05640 R16 2.04928 0.00233 0.00482 0.00000 0.00482 2.05409 R17 2.05022 0.00253 0.00388 0.00000 0.00388 2.05410 R18 2.05057 0.00261 0.00398 0.00000 0.00398 2.05455 R19 2.66337 0.00742 0.02334 0.00000 0.02334 2.68671 R20 1.81525 0.00324 0.01055 0.00000 0.01055 1.82581 R21 2.67327 0.00716 0.03257 0.00000 0.03257 2.70584 R22 1.81129 0.00658 0.00730 0.00000 0.00730 1.81858 A1 1.89689 -0.00026 0.00110 0.00000 0.00110 1.89798 A2 1.89652 -0.00032 -0.00048 0.00000 -0.00048 1.89604 A3 1.93441 -0.00001 -0.00210 0.00000 -0.00210 1.93231 A4 1.89924 -0.00035 0.00063 0.00000 0.00063 1.89987 A5 1.92453 0.00038 0.00197 0.00000 0.00197 1.92650 A6 1.91166 0.00054 -0.00109 0.00000 -0.00109 1.91057 A7 1.92528 0.00197 -0.00021 0.00000 -0.00021 1.92507 A8 1.94961 0.00167 0.00244 0.00000 0.00244 1.95205 A9 1.93003 -0.00686 -0.00671 0.00000 -0.00671 1.92331 A10 1.95963 -0.00440 0.00119 0.00000 0.00119 1.96081 A11 1.91512 0.00478 0.00297 0.00000 0.00297 1.91809 A12 1.77956 0.00273 0.00017 0.00000 0.00017 1.77973 A13 1.89564 -0.00127 0.00773 0.00000 0.00774 1.90337 A14 1.99854 -0.00453 -0.00737 0.00000 -0.00736 1.99118 A15 1.95242 0.01365 0.00702 0.00000 0.00706 1.95948 A16 1.90090 0.00204 0.00698 0.00000 0.00697 1.90787 A17 1.86086 0.00211 0.00878 0.00000 0.00879 1.86965 A18 1.85009 -0.01176 -0.02265 0.00000 -0.02264 1.82745 A19 2.08075 0.00006 -0.00213 0.00000 -0.00213 2.07862 A20 2.10294 0.00042 0.00323 0.00000 0.00323 2.10617 A21 2.07853 -0.00046 -0.00092 0.00000 -0.00092 2.07761 A22 1.94352 0.00033 0.00156 0.00000 0.00156 1.94507 A23 1.93397 0.00054 0.00129 0.00000 0.00129 1.93526 A24 1.94833 0.00019 -0.00275 0.00000 -0.00275 1.94558 A25 1.86260 -0.00044 0.00044 0.00000 0.00044 1.86304 A26 1.90013 -0.00030 -0.00055 0.00000 -0.00055 1.89958 A27 1.87181 -0.00039 0.00008 0.00000 0.00008 1.87189 A28 1.93031 -0.00005 -0.00266 0.00000 -0.00266 1.92765 A29 1.93806 0.00022 -0.00013 0.00000 -0.00013 1.93793 A30 1.90519 0.00081 0.00109 0.00000 0.00109 1.90628 A31 1.89785 -0.00006 0.00102 0.00000 0.00102 1.89888 A32 1.88647 -0.00038 0.00083 0.00000 0.00083 1.88730 A33 1.90507 -0.00056 -0.00011 0.00000 -0.00011 1.90497 A34 1.95034 -0.01808 -0.02717 0.00000 -0.02717 1.92318 A35 1.79435 -0.00364 -0.03909 0.00000 -0.03909 1.75527 A36 1.90951 0.03581 0.00226 0.00000 0.00226 1.91177 A37 1.77693 -0.00462 -0.02728 0.00000 -0.02728 1.74966 D1 1.00557 0.00197 0.00899 0.00000 0.00899 1.01455 D2 -3.08513 -0.00104 0.01219 0.00000 0.01219 -3.07294 D3 -1.11615 -0.00080 0.00984 0.00000 0.00984 -1.10631 D4 -1.09565 0.00206 0.00769 0.00000 0.00769 -1.08796 D5 1.09684 -0.00096 0.01089 0.00000 0.01089 1.10773 D6 3.06582 -0.00071 0.00854 0.00000 0.00854 3.07436 D7 3.09795 0.00192 0.00638 0.00000 0.00638 3.10433 D8 -0.99275 -0.00109 0.00958 0.00000 0.00958 -0.98317 D9 0.97623 -0.00085 0.00723 0.00000 0.00723 0.98346 D10 -0.98063 0.00083 -0.05099 0.00000 -0.05099 -1.03162 D11 1.14809 -0.00056 -0.04123 0.00000 -0.04123 1.10686 D12 -3.02980 -0.00898 -0.07105 0.00000 -0.07105 -3.10085 D13 3.11576 0.00040 -0.05491 0.00000 -0.05492 3.06084 D14 -1.03871 -0.00100 -0.04516 0.00000 -0.04516 -1.08387 D15 1.06658 -0.00941 -0.07498 0.00000 -0.07497 0.99161 D16 1.14991 -0.00330 -0.05756 0.00000 -0.05757 1.09234 D17 -3.00456 -0.00470 -0.04781 0.00000 -0.04781 -3.05237 D18 -0.89926 -0.01311 -0.07763 0.00000 -0.07762 -0.97688 D19 -0.93122 -0.00201 0.00177 0.00000 0.00177 -0.92945 D20 -3.03990 -0.00204 0.00235 0.00000 0.00235 -3.03755 D21 1.14217 -0.00201 0.00186 0.00000 0.00186 1.14403 D22 1.24219 -0.00148 0.00430 0.00000 0.00430 1.24649 D23 -0.86648 -0.00151 0.00488 0.00000 0.00488 -0.86161 D24 -2.96760 -0.00148 0.00438 0.00000 0.00438 -2.96322 D25 -2.99256 0.00370 0.00841 0.00000 0.00841 -2.98414 D26 1.18195 0.00367 0.00899 0.00000 0.00899 1.19094 D27 -0.91917 0.00370 0.00850 0.00000 0.00850 -0.91067 D28 1.08607 -0.00935 -0.03975 0.00000 -0.03975 1.04632 D29 -1.04164 -0.01050 -0.03706 0.00000 -0.03706 -1.07870 D30 -3.12184 -0.00901 -0.03984 0.00000 -0.03984 3.12151 D31 0.53074 0.00292 0.00188 0.00000 0.00186 0.53260 D32 -2.83134 0.00292 0.00268 0.00000 0.00266 -2.82868 D33 2.65658 -0.00031 0.01204 0.00000 0.01203 2.66862 D34 -0.70549 -0.00031 0.01284 0.00000 0.01283 -0.69266 D35 -1.63029 -0.00286 0.01391 0.00000 0.01393 -1.61636 D36 1.29082 -0.00286 0.01470 0.00000 0.01472 1.30555 D37 1.28527 0.00502 0.05846 0.00000 0.05845 1.34372 D38 -0.78467 -0.00237 0.03938 0.00000 0.03939 -0.74528 D39 -2.80830 -0.00014 0.03814 0.00000 0.03814 -2.77016 D40 0.63814 0.00003 -0.00481 0.00000 -0.00481 0.63333 D41 -1.43220 0.00002 -0.00722 0.00000 -0.00722 -1.43942 D42 2.76590 0.00002 -0.00636 0.00000 -0.00636 2.75954 D43 -2.72366 0.00010 -0.00416 0.00000 -0.00416 -2.72782 D44 1.48918 0.00008 -0.00657 0.00000 -0.00657 1.48261 D45 -0.59590 0.00008 -0.00571 0.00000 -0.00571 -0.60161 D46 1.84764 -0.01142 -0.25448 0.00000 -0.25448 1.59316 D47 -1.68651 -0.00340 0.02839 0.00000 0.02839 -1.65812 Item Value Threshold Converged? Maximum Force 0.035812 0.000450 NO RMS Force 0.005927 0.000300 NO Maximum Displacement 0.369627 0.001800 NO RMS Displacement 0.070614 0.001200 NO Predicted change in Energy=-3.450895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.827763 -1.510261 -1.832824 2 6 0 0.795452 -1.871007 -0.808307 3 1 0 -0.048900 -2.549614 -0.702887 4 1 0 1.713300 -2.417400 -0.603108 5 6 0 0.667786 -0.713767 0.164247 6 6 0 -0.596170 0.103247 -0.142664 7 1 0 -0.537299 0.480286 -1.166072 8 6 0 -1.858822 -0.649690 0.029769 9 1 0 -1.904858 -1.435551 0.769052 10 6 0 -3.114156 -0.167625 -0.584084 11 1 0 -2.932511 0.287747 -1.557420 12 1 0 -3.584530 0.599291 0.040175 13 1 0 -3.835033 -0.974153 -0.702521 14 6 0 0.716603 -1.181040 1.607653 15 1 0 -0.019385 -1.962393 1.778921 16 1 0 0.519908 -0.358764 2.290812 17 1 0 1.701140 -1.591579 1.817881 18 8 0 1.828363 0.131734 0.085018 19 8 0 1.967072 0.652662 -1.230567 20 1 0 1.471879 1.478113 -1.147447 21 8 0 -0.731040 1.247369 0.724107 22 8 0 0.162309 2.280938 0.295257 23 1 0 0.914992 2.105481 0.868673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086654 0.000000 3 H 1.767923 1.088371 0.000000 4 H 1.766148 1.087703 1.769968 0.000000 5 C 2.155988 1.517024 2.153112 2.141097 0.000000 6 C 2.736354 2.505468 2.766049 3.449539 1.535999 7 H 2.504042 2.726315 3.103767 3.711968 2.155862 8 C 3.380470 3.039598 2.724393 4.035516 2.530996 9 H 3.773931 3.157428 2.617694 3.992232 2.739572 10 C 4.347499 4.270458 3.883784 5.325991 3.893758 11 H 4.177121 4.372539 4.134738 5.460045 4.114524 12 H 5.237047 5.099659 4.792538 6.130353 4.452157 13 H 4.827697 4.717724 4.100838 5.733833 4.592871 14 C 3.457979 2.513789 2.792415 2.722031 1.517942 15 H 3.737216 2.714049 2.550504 2.980485 2.153704 16 H 4.292446 3.459384 3.753079 3.746590 2.161058 17 H 3.754603 2.791992 3.214770 2.557991 2.138429 18 O 2.715780 2.424027 3.366681 2.642884 1.438085 19 O 2.517731 2.814232 3.820623 3.143785 2.345374 20 H 3.132890 3.433537 4.328162 3.940762 2.677956 21 O 4.070907 3.795094 4.113236 4.600742 2.473098 22 O 4.398266 4.342507 4.937118 5.028619 3.039890 23 H 4.514342 4.317292 5.006875 4.822850 2.916417 6 7 8 9 10 6 C 0.000000 7 H 1.092240 0.000000 8 C 1.480181 2.110285 0.000000 9 H 2.216255 3.047188 1.079924 0.000000 10 C 2.570695 2.720053 1.478196 2.213823 0.000000 11 H 2.737528 2.434598 2.133252 3.072182 1.089836 12 H 3.034762 3.279453 2.130288 2.737360 1.095039 13 H 3.458968 3.633913 2.132354 2.470625 1.088200 14 C 2.537001 3.467827 3.066735 2.764070 4.528292 15 H 2.879590 3.861075 2.857665 2.202817 4.287492 16 H 2.716779 3.711029 3.294740 3.058547 4.637669 17 H 3.463208 4.266990 4.093633 3.758670 5.566341 18 O 2.435367 2.698716 3.769484 4.106242 4.996579 19 O 2.838239 2.511124 4.233442 4.832282 5.187454 20 H 2.678932 2.243390 4.123949 4.854354 4.904849 21 O 1.441700 2.049080 2.313619 2.928809 3.064770 22 O 2.347212 2.422247 3.569879 4.279012 4.183768 23 H 2.704692 2.981710 3.998596 4.527735 4.848870 11 12 13 14 15 11 H 0.000000 12 H 1.753425 0.000000 13 H 1.771381 1.757861 0.000000 14 C 5.048867 4.911853 5.108531 0.000000 15 H 4.967958 4.721834 4.657610 1.086979 0.000000 16 H 5.210188 4.778037 5.320174 1.086984 1.767624 17 H 6.032847 5.991531 6.114151 1.087221 1.760462 18 O 5.038637 5.433234 5.823852 2.297347 3.266320 19 O 4.924013 5.695429 6.048948 3.603002 4.454384 20 H 4.580797 5.267831 5.863009 3.902834 4.756530 21 O 3.312509 3.005025 4.074948 2.962008 3.452775 22 O 4.121059 4.114827 5.250706 3.743650 4.498903 23 H 4.898302 4.816712 5.874992 3.374414 4.271910 16 17 18 19 20 16 H 0.000000 17 H 1.771667 0.000000 18 O 2.611163 2.447204 0.000000 19 O 3.939209 3.794782 1.421748 0.000000 20 H 4.012729 4.274195 1.859782 0.966175 0.000000 21 O 2.568870 3.895056 2.864196 3.384410 2.899795 22 O 3.328384 4.436527 2.727456 2.869946 2.107344 23 H 2.872468 3.897086 2.311718 2.761225 2.183679 21 22 23 21 O 0.000000 22 O 1.431869 0.000000 23 H 1.861901 0.962353 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.827361 -1.544063 -1.809186 2 6 0 0.793776 -1.885309 -0.778051 3 1 0 -0.052369 -2.559616 -0.660151 4 1 0 1.710136 -2.430103 -0.562223 5 6 0 0.668796 -0.709580 0.172425 6 6 0 -0.592934 0.104762 -0.150339 7 1 0 -0.532748 0.462250 -1.180663 8 6 0 -1.857593 -0.641512 0.035808 9 1 0 -1.905910 -1.413147 0.789785 10 6 0 -3.111469 -0.167879 -0.587512 11 1 0 -2.928324 0.268556 -1.569207 12 1 0 -3.580055 0.611906 0.021973 13 1 0 -3.834398 -0.974631 -0.690968 14 6 0 0.715927 -1.149632 1.624417 15 1 0 -0.022143 -1.925702 1.810134 16 1 0 0.521143 -0.314092 2.291849 17 1 0 1.699326 -1.558674 1.842733 18 8 0 1.831590 0.131266 0.077678 19 8 0 1.972082 0.626892 -1.247458 20 1 0 1.479007 1.455045 -1.180130 21 8 0 -0.725117 1.265396 0.694619 22 8 0 0.171052 2.288364 0.246660 23 1 0 0.923089 2.121821 0.823572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5922618 1.1080033 0.8821096 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0504623750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.0345940471 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004844 0.000025 0.004932 Ang= -0.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.021059 -0.000196 -0.022919 Ang= 3.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.158817180 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002858 -0.000098340 -0.001049492 2 6 0.000206623 -0.000953492 -0.000534137 3 1 -0.000414563 -0.000710855 -0.000153883 4 1 0.000889977 -0.000786549 -0.000115676 5 6 0.000918500 -0.000345724 0.000725522 6 6 -0.001713261 0.001325148 0.002291890 7 1 -0.000091799 0.000426816 -0.001086575 8 6 -0.000669418 -0.001508546 -0.000577680 9 1 -0.000202453 -0.000770082 0.000386306 10 6 -0.000331227 -0.000249235 0.000003287 11 1 -0.000039767 0.000486084 -0.000998083 12 1 -0.000761424 0.000959892 0.000471570 13 1 -0.001033374 -0.000580446 -0.000185250 14 6 -0.000034996 -0.000516687 0.000741016 15 1 -0.000391165 -0.000563676 0.000567382 16 1 -0.000106667 0.000493362 0.000932210 17 1 0.000866186 -0.000481032 0.000512011 18 8 0.001053006 -0.000003730 -0.001005723 19 8 0.001454332 -0.000412543 0.000883272 20 1 -0.000874883 0.002073510 -0.001333214 21 8 0.000186184 0.001111060 -0.002118777 22 8 -0.001968442 0.000088370 0.000519481 23 1 0.003061489 0.001016693 0.001124542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003061489 RMS 0.000957614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004193711 RMS 0.001140178 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00333 0.00351 0.00534 0.00836 Eigenvalues --- 0.00864 0.00884 0.00946 0.01866 0.03913 Eigenvalues --- 0.04419 0.04797 0.05537 0.05544 0.05604 Eigenvalues --- 0.05724 0.05742 0.06870 0.06975 0.07162 Eigenvalues --- 0.07336 0.08804 0.14090 0.15661 0.15933 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16054 0.16536 Eigenvalues --- 0.17606 0.19109 0.22030 0.22451 0.23414 Eigenvalues --- 0.28350 0.29227 0.29371 0.31984 0.33323 Eigenvalues --- 0.33345 0.33857 0.33963 0.34064 0.34151 Eigenvalues --- 0.34189 0.34252 0.34313 0.34337 0.34373 Eigenvalues --- 0.34801 0.35113 0.35644 0.37637 0.38247 Eigenvalues --- 0.43044 0.51431 0.52603 RFO step: Lambda=-5.86561162D-04 EMin= 2.90517364D-03 Quartic linear search produced a step of 0.02831. Iteration 1 RMS(Cart)= 0.02845995 RMS(Int)= 0.00030053 Iteration 2 RMS(Cart)= 0.00036952 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05348 0.00096 -0.00002 0.00201 0.00198 2.05546 R2 2.05672 0.00075 -0.00003 0.00136 0.00133 2.05805 R3 2.05546 0.00112 -0.00002 0.00256 0.00254 2.05800 R4 2.86676 0.00319 -0.00001 0.01042 0.01041 2.87717 R5 2.90262 0.00419 -0.00002 0.01526 0.01525 2.91787 R6 2.86849 0.00296 -0.00002 0.00936 0.00934 2.87784 R7 2.71759 0.00237 -0.00003 0.00510 0.00507 2.72266 R8 2.06403 0.00116 -0.00001 0.00310 0.00309 2.06713 R9 2.79714 0.00333 0.00000 0.00968 0.00968 2.80682 R10 2.72442 0.00135 -0.00010 0.00071 0.00061 2.72503 R11 2.04076 0.00083 -0.00002 0.00165 0.00163 2.04239 R12 2.79339 0.00233 -0.00003 0.00603 0.00600 2.79939 R13 2.05949 0.00109 -0.00002 0.00245 0.00243 2.06192 R14 2.06932 0.00127 -0.00002 0.00305 0.00303 2.07235 R15 2.05640 0.00113 -0.00003 0.00251 0.00248 2.05888 R16 2.05409 0.00076 -0.00003 0.00137 0.00134 2.05544 R17 2.05410 0.00098 -0.00002 0.00213 0.00211 2.05621 R18 2.05455 0.00106 -0.00002 0.00237 0.00235 2.05690 R19 2.68671 0.00108 -0.00013 -0.00168 -0.00182 2.68490 R20 1.82581 0.00210 -0.00006 0.00219 0.00213 1.82793 R21 2.70584 0.00099 -0.00019 -0.00277 -0.00295 2.70289 R22 1.81858 0.00288 -0.00004 0.00393 0.00389 1.82247 A1 1.89798 -0.00042 -0.00001 -0.00276 -0.00277 1.89521 A2 1.89604 -0.00042 0.00000 -0.00234 -0.00234 1.89370 A3 1.93231 0.00047 0.00001 0.00328 0.00328 1.93559 A4 1.89987 -0.00039 0.00000 -0.00262 -0.00263 1.89724 A5 1.92650 0.00034 -0.00001 0.00166 0.00164 1.92814 A6 1.91057 0.00040 0.00001 0.00260 0.00261 1.91317 A7 1.92507 0.00044 0.00000 0.00308 0.00308 1.92816 A8 1.95205 -0.00040 -0.00001 -0.00239 -0.00241 1.94963 A9 1.92331 -0.00007 0.00004 -0.00074 -0.00070 1.92261 A10 1.96081 0.00017 -0.00001 0.00189 0.00188 1.96270 A11 1.91809 -0.00035 -0.00002 -0.00110 -0.00112 1.91698 A12 1.77973 0.00017 0.00000 -0.00115 -0.00116 1.77858 A13 1.90337 -0.00019 -0.00004 -0.00529 -0.00532 1.89806 A14 1.99118 0.00074 0.00004 0.00646 0.00643 1.99761 A15 1.95948 -0.00024 -0.00004 0.00350 0.00336 1.96284 A16 1.90787 -0.00061 -0.00004 -0.00916 -0.00917 1.89870 A17 1.86965 -0.00017 -0.00005 -0.00666 -0.00668 1.86297 A18 1.82745 0.00042 0.00013 0.01052 0.01058 1.83803 A19 2.07862 0.00011 0.00001 0.00108 0.00109 2.07971 A20 2.10617 0.00023 -0.00002 0.00047 0.00045 2.10663 A21 2.07761 -0.00033 0.00001 -0.00171 -0.00171 2.07590 A22 1.94507 0.00015 -0.00001 0.00054 0.00053 1.94561 A23 1.93526 0.00033 -0.00001 0.00173 0.00172 1.93698 A24 1.94558 0.00042 0.00002 0.00320 0.00322 1.94879 A25 1.86304 -0.00030 0.00000 -0.00223 -0.00224 1.86080 A26 1.89958 -0.00028 0.00000 -0.00147 -0.00147 1.89811 A27 1.87189 -0.00037 0.00000 -0.00214 -0.00214 1.86975 A28 1.92765 0.00052 0.00002 0.00366 0.00367 1.93132 A29 1.93793 0.00040 0.00000 0.00256 0.00256 1.94049 A30 1.90628 0.00028 -0.00001 0.00139 0.00138 1.90766 A31 1.89888 -0.00046 -0.00001 -0.00277 -0.00278 1.89610 A32 1.88730 -0.00040 0.00000 -0.00255 -0.00255 1.88475 A33 1.90497 -0.00038 0.00000 -0.00251 -0.00251 1.90246 A34 1.92318 0.00303 0.00016 0.01688 0.01704 1.94022 A35 1.75527 0.00283 0.00022 0.02208 0.02230 1.77757 A36 1.91177 0.00389 -0.00001 0.01478 0.01477 1.92655 A37 1.74966 0.00332 0.00016 0.02525 0.02541 1.77506 D1 1.01455 -0.00019 -0.00005 -0.01069 -0.01075 1.00381 D2 -3.07294 0.00006 -0.00007 -0.00766 -0.00773 -3.08068 D3 -1.10631 0.00000 -0.00006 -0.01086 -0.01091 -1.11723 D4 -1.08796 -0.00019 -0.00004 -0.01046 -0.01050 -1.09846 D5 1.10773 0.00006 -0.00006 -0.00743 -0.00749 1.10024 D6 3.07436 0.00000 -0.00005 -0.01062 -0.01067 3.06369 D7 3.10433 -0.00017 -0.00004 -0.00989 -0.00992 3.09441 D8 -0.98317 0.00008 -0.00006 -0.00686 -0.00691 -0.99008 D9 0.98346 0.00002 -0.00004 -0.01005 -0.01009 0.97337 D10 -1.03162 -0.00015 0.00029 -0.03038 -0.03008 -1.06170 D11 1.10686 -0.00057 0.00024 -0.04174 -0.04151 1.06535 D12 -3.10085 0.00033 0.00041 -0.02079 -0.02037 -3.12122 D13 3.06084 -0.00008 0.00032 -0.03101 -0.03070 3.03014 D14 -1.08387 -0.00050 0.00026 -0.04237 -0.04213 -1.12600 D15 0.99161 0.00040 0.00043 -0.02143 -0.02099 0.97062 D16 1.09234 -0.00017 0.00033 -0.03002 -0.02968 1.06266 D17 -3.05237 -0.00059 0.00027 -0.04138 -0.04111 -3.09348 D18 -0.97688 0.00031 0.00045 -0.02043 -0.01997 -0.99686 D19 -0.92945 -0.00019 -0.00001 -0.00607 -0.00608 -0.93553 D20 -3.03755 -0.00023 -0.00001 -0.00673 -0.00674 -3.04429 D21 1.14403 -0.00019 -0.00001 -0.00613 -0.00614 1.13789 D22 1.24649 0.00021 -0.00002 -0.00238 -0.00241 1.24408 D23 -0.86161 0.00017 -0.00003 -0.00304 -0.00307 -0.86468 D24 -2.96322 0.00021 -0.00003 -0.00244 -0.00247 -2.96569 D25 -2.98414 -0.00002 -0.00005 -0.00348 -0.00352 -2.98767 D26 1.19094 -0.00006 -0.00005 -0.00414 -0.00419 1.18675 D27 -0.91067 -0.00003 -0.00005 -0.00354 -0.00359 -0.91426 D28 1.04632 0.00005 0.00023 -0.00090 -0.00067 1.04564 D29 -1.07870 -0.00023 0.00021 -0.00355 -0.00334 -1.08203 D30 3.12151 -0.00036 0.00023 -0.00462 -0.00439 3.11712 D31 0.53260 0.00014 -0.00001 -0.00172 -0.00170 0.53090 D32 -2.82868 0.00010 -0.00002 -0.00279 -0.00278 -2.83145 D33 2.66862 -0.00004 -0.00007 -0.01096 -0.01102 2.65759 D34 -0.69266 -0.00008 -0.00007 -0.01203 -0.01210 -0.70476 D35 -1.61636 -0.00030 -0.00008 -0.01742 -0.01754 -1.63390 D36 1.30555 -0.00034 -0.00008 -0.01849 -0.01861 1.28693 D37 1.34372 -0.00066 -0.00034 0.00287 0.00251 1.34623 D38 -0.74528 -0.00018 -0.00023 0.01162 0.01139 -0.73389 D39 -2.77016 0.00038 -0.00022 0.02002 0.01983 -2.75033 D40 0.63333 0.00001 0.00003 0.00637 0.00640 0.63973 D41 -1.43942 0.00008 0.00004 0.00769 0.00773 -1.43169 D42 2.75954 0.00005 0.00004 0.00713 0.00716 2.76670 D43 -2.72782 0.00003 0.00002 0.00565 0.00568 -2.72214 D44 1.48261 0.00010 0.00004 0.00697 0.00701 1.48962 D45 -0.60161 0.00007 0.00003 0.00640 0.00644 -0.59517 D46 1.59316 -0.00021 0.00146 0.00309 0.00455 1.59771 D47 -1.65812 -0.00041 -0.00016 0.03262 0.03246 -1.62566 Item Value Threshold Converged? Maximum Force 0.004194 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.083182 0.001800 NO RMS Displacement 0.028485 0.001200 NO Predicted change in Energy=-2.982886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.798604 -1.538988 -1.829605 2 6 0 0.789339 -1.886773 -0.799044 3 1 0 -0.047164 -2.572407 -0.671549 4 1 0 1.715659 -2.426709 -0.608194 5 6 0 0.671118 -0.716774 0.168031 6 6 0 -0.603003 0.103172 -0.129373 7 1 0 -0.538315 0.496348 -1.148094 8 6 0 -1.870661 -0.658256 0.009907 9 1 0 -1.923881 -1.465840 0.726197 10 6 0 -3.124023 -0.158830 -0.601750 11 1 0 -2.935751 0.320207 -1.563841 12 1 0 -3.598986 0.595778 0.036683 13 1 0 -3.848489 -0.959853 -0.745110 14 6 0 0.742244 -1.175509 1.618439 15 1 0 0.007840 -1.954385 1.810984 16 1 0 0.559499 -0.348657 2.301727 17 1 0 1.729693 -1.588005 1.817301 18 8 0 1.832235 0.130219 0.066912 19 8 0 1.975262 0.649859 -1.247682 20 1 0 1.490329 1.484485 -1.185155 21 8 0 -0.743495 1.240081 0.746490 22 8 0 0.133515 2.294029 0.339275 23 1 0 0.912294 2.120834 0.881116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087703 0.000000 3 H 1.767589 1.089076 0.000000 4 H 1.766603 1.089047 1.769968 0.000000 5 C 2.163987 1.522533 2.159675 2.148829 0.000000 6 C 2.748087 2.519316 2.785970 3.464933 1.544068 7 H 2.528716 2.750230 3.144134 3.730436 2.160227 8 C 3.359237 3.039614 2.730110 4.046130 2.547365 9 H 3.734889 3.140876 2.588484 3.993760 2.758019 10 C 4.335835 4.282419 3.911174 5.344702 3.912411 11 H 4.180029 4.396814 4.184177 5.485839 4.133306 12 H 5.232500 5.110665 4.811904 6.147906 4.469210 13 H 4.806974 4.729856 4.129868 5.755880 4.617333 14 C 3.467608 2.520384 2.796165 2.733301 1.522885 15 H 3.748567 2.725355 2.558896 2.998693 2.161230 16 H 4.306038 3.468920 3.762110 3.758011 2.168092 17 H 3.764207 2.796209 3.212575 2.566445 2.144694 18 O 2.729730 2.430178 3.373670 2.647119 1.440769 19 O 2.552296 2.835875 3.847743 3.153032 2.360661 20 H 3.167837 3.464945 4.368757 3.959936 2.710675 21 O 4.091156 3.809917 4.126835 4.618219 2.482947 22 O 4.454033 4.382348 4.973591 5.068160 3.063214 23 H 4.555791 4.347294 5.035656 4.852173 2.935758 6 7 8 9 10 6 C 0.000000 7 H 1.093876 0.000000 8 C 1.485304 2.109318 0.000000 9 H 2.222277 3.046792 1.080785 0.000000 10 C 2.578241 2.722799 1.481373 2.216316 0.000000 11 H 2.747092 2.439584 2.137402 3.075405 1.091119 12 H 3.040748 3.283487 2.135515 2.744390 1.096640 13 H 3.470206 3.638704 2.138414 2.474850 1.089514 14 C 2.549424 3.476873 3.111623 2.826413 4.572843 15 H 2.893381 3.880789 2.907335 2.268697 4.342104 16 H 2.732363 3.717592 3.354693 3.146040 4.694097 17 H 3.477224 4.275740 4.134447 3.814975 5.608289 18 O 2.443286 2.688829 3.786341 4.134062 5.009506 19 O 2.863028 2.520228 4.252507 4.855480 5.203259 20 H 2.721165 2.256809 4.161221 4.900460 4.932858 21 O 1.442025 2.045650 2.327389 2.952242 3.072721 22 O 2.358378 2.428020 3.583460 4.303394 4.184925 23 H 2.718119 2.976729 4.028297 4.575163 4.866992 11 12 13 14 15 11 H 0.000000 12 H 1.754279 0.000000 13 H 1.772560 1.758818 0.000000 14 C 5.088391 4.948302 5.167949 0.000000 15 H 5.022742 4.760322 4.732228 1.087691 0.000000 16 H 5.254214 4.828600 5.393249 1.088100 1.767348 17 H 6.069576 6.027796 6.170627 1.088464 1.760413 18 O 5.042731 5.451222 5.841084 2.302226 3.273497 19 O 4.932207 5.720555 6.062988 3.614824 4.473061 20 H 4.592290 5.308843 5.888243 3.936412 4.795878 21 O 3.315084 3.012106 4.087245 2.966949 3.449965 22 O 4.115606 4.111834 5.255473 3.747600 4.497860 23 H 4.901787 4.836373 5.899177 3.382076 4.276692 16 17 18 19 20 16 H 0.000000 17 H 1.772007 0.000000 18 O 2.616023 2.454928 0.000000 19 O 3.949647 3.802954 1.420788 0.000000 20 H 4.047863 4.302584 1.875795 0.967300 0.000000 21 O 2.576944 3.906580 2.885828 3.422969 2.963267 22 O 3.319106 4.450004 2.764400 2.934920 2.195494 23 H 2.870710 3.911530 2.339181 2.797400 2.237977 21 22 23 21 O 0.000000 22 O 1.430307 0.000000 23 H 1.880289 0.964409 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.812387 -1.588725 -1.788335 2 6 0 0.809703 -1.901943 -0.746709 3 1 0 -0.020053 -2.590481 -0.593388 4 1 0 1.741558 -2.426788 -0.541268 5 6 0 0.683938 -0.701397 0.181180 6 6 0 -0.598622 0.096578 -0.138854 7 1 0 -0.540894 0.456059 -1.170361 8 6 0 -1.858778 -0.671218 0.030326 9 1 0 -1.902232 -1.454862 0.773367 10 6 0 -3.118673 -0.203885 -0.593157 11 1 0 -2.937968 0.244417 -1.571376 12 1 0 -3.598434 0.567305 0.021428 13 1 0 -3.836230 -1.015780 -0.707086 14 6 0 0.764038 -1.110740 1.645831 15 1 0 0.037445 -1.889365 1.866912 16 1 0 0.575966 -0.263203 2.301782 17 1 0 1.755878 -1.507400 1.854804 18 8 0 1.836898 0.152224 0.047665 19 8 0 1.970828 0.628915 -1.284051 20 1 0 1.478469 1.460737 -1.247684 21 8 0 -0.746653 1.260805 0.699060 22 8 0 0.119309 2.308455 0.253733 23 1 0 0.901422 2.160525 0.798252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5725206 1.0954576 0.8745100 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.2906002139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.2747208055 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005565 -0.002175 -0.006552 Ang= 1.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.158918993 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031385 0.000218377 -0.000370772 2 6 -0.000024450 0.000493707 0.000289006 3 1 -0.000167089 -0.000161755 0.000005491 4 1 0.000264112 0.000060094 0.000104580 5 6 -0.001039274 -0.000449938 -0.000534323 6 6 0.000427982 0.000705047 -0.000362497 7 1 0.000365946 -0.000183175 -0.000600458 8 6 0.000663439 0.000356317 0.000348441 9 1 0.000210231 -0.000533157 0.000221003 10 6 0.000149983 0.000144816 0.000256865 11 1 0.000047394 0.000106968 -0.000286191 12 1 -0.000038335 0.000227638 0.000081467 13 1 -0.000056382 -0.000231866 0.000029344 14 6 0.000229619 0.000511387 -0.000498846 15 1 -0.000654713 -0.000140086 -0.000223409 16 1 -0.000047377 0.000195318 0.000066437 17 1 0.000263738 -0.000118368 0.000007708 18 8 0.000188613 0.001565119 0.001138627 19 8 -0.000320440 -0.001222777 -0.000764208 20 1 -0.000693483 0.000127017 0.001048851 21 8 0.000463372 -0.000005453 0.001052247 22 8 -0.000368828 -0.000678337 -0.002054488 23 1 0.000167326 -0.000986894 0.001045125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054488 RMS 0.000563792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004290900 RMS 0.000775359 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -1.02D-04 DEPred=-2.98D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 1.26D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00349 0.00367 0.00494 0.00708 Eigenvalues --- 0.00843 0.00882 0.00946 0.01809 0.03933 Eigenvalues --- 0.04410 0.04836 0.05515 0.05574 0.05687 Eigenvalues --- 0.05705 0.05719 0.06991 0.07139 0.07318 Eigenvalues --- 0.07403 0.09100 0.15437 0.15695 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16058 0.16165 0.16549 Eigenvalues --- 0.17755 0.19418 0.22017 0.23739 0.25765 Eigenvalues --- 0.28532 0.28875 0.29272 0.32491 0.33311 Eigenvalues --- 0.33329 0.33939 0.33998 0.34063 0.34165 Eigenvalues --- 0.34196 0.34266 0.34308 0.34347 0.34378 Eigenvalues --- 0.35193 0.35438 0.36907 0.38167 0.41910 Eigenvalues --- 0.49744 0.51578 0.52332 RFO step: Lambda=-1.91215530D-04 EMin= 3.28714072D-03 Quartic linear search produced a step of -0.39491. Iteration 1 RMS(Cart)= 0.03714328 RMS(Int)= 0.00130390 Iteration 2 RMS(Cart)= 0.00130154 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05546 0.00042 -0.00078 0.00241 0.00163 2.05709 R2 2.05805 0.00023 -0.00053 0.00177 0.00125 2.05930 R3 2.05800 0.00021 -0.00100 0.00237 0.00137 2.05937 R4 2.87717 -0.00048 -0.00411 0.00559 0.00148 2.87865 R5 2.91787 -0.00220 -0.00602 0.00588 -0.00015 2.91772 R6 2.87784 -0.00076 -0.00369 0.00463 0.00094 2.87878 R7 2.72266 -0.00049 -0.00200 0.00246 0.00046 2.72312 R8 2.06713 0.00052 -0.00122 0.00301 0.00179 2.06892 R9 2.80682 -0.00081 -0.00382 0.00457 0.00075 2.80757 R10 2.72503 -0.00132 -0.00024 0.00085 0.00061 2.72564 R11 2.04239 0.00053 -0.00064 0.00232 0.00168 2.04407 R12 2.79939 -0.00004 -0.00237 0.00422 0.00185 2.80124 R13 2.06192 0.00031 -0.00096 0.00247 0.00151 2.06343 R14 2.07235 0.00022 -0.00119 0.00271 0.00152 2.07387 R15 2.05888 0.00020 -0.00098 0.00238 0.00140 2.06028 R16 2.05544 0.00050 -0.00053 0.00219 0.00166 2.05710 R17 2.05621 0.00020 -0.00083 0.00209 0.00126 2.05747 R18 2.05690 0.00028 -0.00093 0.00238 0.00145 2.05835 R19 2.68490 -0.00076 0.00072 -0.00028 0.00044 2.68534 R20 1.82793 0.00052 -0.00084 0.00310 0.00226 1.83019 R21 2.70289 -0.00106 0.00117 0.00008 0.00125 2.70413 R22 1.82247 0.00090 -0.00153 0.00406 0.00252 1.82499 A1 1.89521 0.00002 0.00110 -0.00139 -0.00030 1.89491 A2 1.89370 0.00012 0.00093 -0.00133 -0.00040 1.89330 A3 1.93559 -0.00011 -0.00130 0.00119 -0.00010 1.93549 A4 1.89724 0.00010 0.00104 -0.00101 0.00003 1.89727 A5 1.92814 0.00012 -0.00065 0.00178 0.00113 1.92927 A6 1.91317 -0.00024 -0.00103 0.00065 -0.00038 1.91279 A7 1.92816 0.00030 -0.00122 0.00286 0.00164 1.92979 A8 1.94963 -0.00004 0.00095 0.00131 0.00226 1.95190 A9 1.92261 0.00036 0.00028 -0.00026 0.00002 1.92263 A10 1.96270 0.00001 -0.00074 0.00134 0.00059 1.96328 A11 1.91698 -0.00094 0.00044 -0.00630 -0.00586 1.91112 A12 1.77858 0.00028 0.00046 0.00056 0.00102 1.77959 A13 1.89806 -0.00012 0.00210 -0.00355 -0.00145 1.89660 A14 1.99761 0.00019 -0.00254 0.00232 -0.00020 1.99741 A15 1.96284 -0.00141 -0.00133 -0.00100 -0.00228 1.96055 A16 1.89870 0.00028 0.00362 -0.00072 0.00289 1.90159 A17 1.86297 0.00028 0.00264 -0.00171 0.00091 1.86388 A18 1.83803 0.00084 -0.00418 0.00457 0.00042 1.83845 A19 2.07971 -0.00010 -0.00043 -0.00003 -0.00046 2.07925 A20 2.10663 -0.00018 -0.00018 0.00012 -0.00006 2.10657 A21 2.07590 0.00027 0.00067 -0.00033 0.00035 2.07625 A22 1.94561 0.00002 -0.00021 0.00051 0.00030 1.94590 A23 1.93698 0.00003 -0.00068 0.00138 0.00070 1.93768 A24 1.94879 -0.00018 -0.00127 0.00110 -0.00017 1.94862 A25 1.86080 -0.00002 0.00088 -0.00142 -0.00053 1.86027 A26 1.89811 0.00006 0.00058 -0.00086 -0.00028 1.89783 A27 1.86975 0.00010 0.00085 -0.00090 -0.00005 1.86969 A28 1.93132 -0.00058 -0.00145 -0.00037 -0.00182 1.92950 A29 1.94049 -0.00003 -0.00101 0.00129 0.00028 1.94077 A30 1.90766 0.00010 -0.00054 0.00179 0.00125 1.90891 A31 1.89610 0.00018 0.00110 -0.00172 -0.00063 1.89547 A32 1.88475 0.00030 0.00101 -0.00013 0.00088 1.88562 A33 1.90246 0.00006 0.00099 -0.00092 0.00007 1.90253 A34 1.94022 -0.00351 -0.00673 -0.00248 -0.00921 1.93101 A35 1.77757 -0.00205 -0.00881 0.00016 -0.00865 1.76892 A36 1.92655 -0.00429 -0.00583 0.00212 -0.00371 1.92284 A37 1.77506 -0.00205 -0.01003 0.00513 -0.00490 1.77016 D1 1.00381 -0.00031 0.00424 -0.01269 -0.00845 0.99536 D2 -3.08068 -0.00009 0.00305 -0.00777 -0.00471 -3.08539 D3 -1.11723 0.00043 0.00431 -0.00650 -0.00219 -1.11942 D4 -1.09846 -0.00034 0.00415 -0.01290 -0.00876 -1.10722 D5 1.10024 -0.00013 0.00296 -0.00798 -0.00502 1.09522 D6 3.06369 0.00040 0.00421 -0.00671 -0.00250 3.06119 D7 3.09441 -0.00038 0.00392 -0.01317 -0.00926 3.08515 D8 -0.99008 -0.00017 0.00273 -0.00825 -0.00552 -0.99560 D9 0.97337 0.00036 0.00399 -0.00698 -0.00300 0.97037 D10 -1.06170 0.00005 0.01188 0.03159 0.04347 -1.01823 D11 1.06535 0.00046 0.01639 0.02959 0.04599 1.11134 D12 -3.12122 0.00063 0.00805 0.03661 0.04465 -3.07657 D13 3.03014 -0.00014 0.01212 0.02663 0.03876 3.06890 D14 -1.12600 0.00027 0.01664 0.02464 0.04128 -1.08472 D15 0.97062 0.00044 0.00829 0.03166 0.03994 1.01056 D16 1.06266 0.00008 0.01172 0.02897 0.04069 1.10335 D17 -3.09348 0.00049 0.01624 0.02697 0.04321 -3.05027 D18 -0.99686 0.00066 0.00789 0.03399 0.04188 -0.95498 D19 -0.93553 -0.00009 0.00240 -0.01494 -0.01254 -0.94807 D20 -3.04429 0.00010 0.00266 -0.01337 -0.01071 -3.05500 D21 1.13789 -0.00002 0.00242 -0.01421 -0.01179 1.12610 D22 1.24408 0.00029 0.00095 -0.00908 -0.00813 1.23596 D23 -0.86468 0.00047 0.00121 -0.00751 -0.00630 -0.87097 D24 -2.96569 0.00036 0.00097 -0.00835 -0.00738 -2.97306 D25 -2.98767 -0.00065 0.00139 -0.01554 -0.01415 -3.00182 D26 1.18675 -0.00046 0.00165 -0.01397 -0.01232 1.17444 D27 -0.91426 -0.00058 0.00142 -0.01481 -0.01340 -0.92765 D28 1.04564 0.00030 0.00027 0.00729 0.00756 1.05320 D29 -1.08203 0.00031 0.00132 0.00803 0.00934 -1.07269 D30 3.11712 0.00056 0.00173 0.00899 0.01072 3.12784 D31 0.53090 -0.00052 0.00067 -0.00956 -0.00890 0.52200 D32 -2.83145 -0.00052 0.00110 -0.01080 -0.00971 -2.84117 D33 2.65759 -0.00033 0.00435 -0.01311 -0.00876 2.64884 D34 -0.70476 -0.00032 0.00478 -0.01434 -0.00957 -0.71433 D35 -1.63390 0.00054 0.00693 -0.01313 -0.00619 -1.64009 D36 1.28693 0.00054 0.00735 -0.01437 -0.00700 1.27994 D37 1.34623 -0.00079 -0.00099 -0.01606 -0.01704 1.32919 D38 -0.73389 -0.00001 -0.00450 -0.01004 -0.01453 -0.74842 D39 -2.75033 -0.00085 -0.00783 -0.01058 -0.01842 -2.76875 D40 0.63973 0.00008 -0.00253 0.00731 0.00478 0.64452 D41 -1.43169 0.00008 -0.00305 0.00785 0.00480 -1.42689 D42 2.76670 0.00005 -0.00283 0.00734 0.00451 2.77122 D43 -2.72214 0.00004 -0.00224 0.00612 0.00387 -2.71827 D44 1.48962 0.00004 -0.00277 0.00666 0.00389 1.49351 D45 -0.59517 0.00000 -0.00254 0.00614 0.00360 -0.59157 D46 1.59771 -0.00042 -0.00180 -0.11020 -0.11200 1.48571 D47 -1.62566 -0.00020 -0.01282 0.00114 -0.01167 -1.63734 Item Value Threshold Converged? Maximum Force 0.004291 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.191633 0.001800 NO RMS Displacement 0.037060 0.001200 NO Predicted change in Energy=-1.743365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.837279 -1.515420 -1.835614 2 6 0 0.816943 -1.876076 -0.808732 3 1 0 -0.013987 -2.572998 -0.702059 4 1 0 1.747109 -2.408372 -0.611126 5 6 0 0.672729 -0.718500 0.170918 6 6 0 -0.598480 0.100590 -0.140570 7 1 0 -0.533866 0.470305 -1.169051 8 6 0 -1.869552 -0.651011 0.023068 9 1 0 -1.920432 -1.446753 0.753977 10 6 0 -3.126568 -0.153463 -0.584977 11 1 0 -2.945546 0.305057 -1.559289 12 1 0 -3.589254 0.618260 0.043313 13 1 0 -3.859173 -0.952014 -0.704396 14 6 0 0.720948 -1.191652 1.618157 15 1 0 -0.020861 -1.969391 1.790864 16 1 0 0.530276 -0.370622 2.307334 17 1 0 1.704107 -1.610538 1.828772 18 8 0 1.827818 0.140026 0.098699 19 8 0 1.970732 0.678474 -1.208566 20 1 0 1.388921 1.451275 -1.161075 21 8 0 -0.727198 1.257672 0.710871 22 8 0 0.172769 2.285740 0.285664 23 1 0 0.939148 2.113437 0.847481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088564 0.000000 3 H 1.768635 1.089736 0.000000 4 H 1.767633 1.089770 1.771110 0.000000 5 C 2.165254 1.523316 2.161672 2.149780 0.000000 6 C 2.747011 2.521323 2.793738 3.466714 1.543990 7 H 2.503487 2.731303 3.122507 3.714958 2.159779 8 C 3.395413 3.067560 2.768205 4.070719 2.547470 9 H 3.783604 3.181131 2.650094 4.029773 2.755865 10 C 4.373911 4.309146 3.944111 5.370105 3.914754 11 H 4.207167 4.413275 4.196675 5.502974 4.139227 12 H 5.260907 5.134419 4.849973 6.169730 4.468524 13 H 4.863511 4.767686 4.172894 5.793106 4.621562 14 C 3.470863 2.523379 2.798508 2.739182 1.523384 15 H 3.754176 2.732860 2.564967 3.014628 2.161023 16 H 4.309156 3.472526 3.768703 3.761717 2.169236 17 H 3.766718 2.795353 3.206756 2.567389 2.146615 18 O 2.731892 2.431042 3.375494 2.646638 1.441012 19 O 2.547760 2.831400 3.842881 3.152073 2.353578 20 H 3.092021 3.394491 4.286446 3.915050 2.644818 21 O 4.077035 3.809717 4.144765 4.616249 2.481250 22 O 4.403431 4.351249 4.961633 5.031646 3.047718 23 H 4.514197 4.321364 5.027147 4.819449 2.923796 6 7 8 9 10 6 C 0.000000 7 H 1.094824 0.000000 8 C 1.485700 2.112476 0.000000 9 H 2.223070 3.048888 1.081675 0.000000 10 C 2.579393 2.729896 1.482351 2.218144 0.000000 11 H 2.750143 2.448631 2.139085 3.077482 1.091921 12 H 3.040809 3.290458 2.137483 2.748507 1.097444 13 H 3.472462 3.646445 2.139719 2.475951 1.090254 14 C 2.550275 3.479252 3.089869 2.790838 4.553572 15 H 2.889447 3.869935 2.877653 2.226355 4.311338 16 H 2.736488 3.731597 3.325006 3.094664 4.667454 17 H 3.479681 4.280815 4.117317 3.784085 5.593271 18 O 2.438387 2.700709 3.781799 4.122698 5.009939 19 O 2.841728 2.513545 4.246438 4.848641 5.202254 20 H 2.610660 2.158581 4.054559 4.797688 4.826667 21 O 1.442345 2.047299 2.328330 2.956279 3.070424 22 O 2.356137 2.431323 3.586717 4.304917 4.194442 23 H 2.718841 2.989323 4.026241 4.567372 4.870401 11 12 13 14 15 11 H 0.000000 12 H 1.755218 0.000000 13 H 1.773635 1.760024 0.000000 14 C 5.077350 4.932926 5.140933 0.000000 15 H 4.995040 4.741656 4.689778 1.088571 0.000000 16 H 5.242962 4.803562 5.354978 1.088766 1.768206 17 H 6.063641 6.014572 6.148226 1.089232 1.762308 18 O 5.055805 5.438423 5.846313 2.303753 3.275771 19 O 4.942898 5.699497 6.074576 3.612436 4.469252 20 H 4.501111 5.189093 5.790237 3.892991 4.733116 21 O 3.313936 3.007631 4.085947 2.986551 3.475519 22 O 4.129267 4.122139 5.264961 3.764079 4.517661 23 H 4.914633 4.836182 5.901626 3.400759 4.298962 16 17 18 19 20 16 H 0.000000 17 H 1.773215 0.000000 18 O 2.611981 2.464332 0.000000 19 O 3.941709 3.812622 1.421019 0.000000 20 H 4.010791 4.291064 1.870571 0.968494 0.000000 21 O 2.604089 3.922701 2.855170 3.361330 2.831894 22 O 3.357264 4.461744 2.716290 2.837023 2.066013 23 H 2.910137 3.926332 2.290144 2.711201 2.162186 21 22 23 21 O 0.000000 22 O 1.430966 0.000000 23 H 1.878218 0.965745 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.829651 -1.529841 -1.835582 2 6 0 0.815642 -1.882352 -0.805771 3 1 0 -0.013803 -2.579390 -0.688803 4 1 0 1.747581 -2.411958 -0.609287 5 6 0 0.675617 -0.717203 0.165473 6 6 0 -0.598364 0.097878 -0.145206 7 1 0 -0.540097 0.459489 -1.176944 8 6 0 -1.867550 -0.653907 0.031682 9 1 0 -1.913262 -1.443878 0.769163 10 6 0 -3.128640 -0.162695 -0.573070 11 1 0 -2.953768 0.288285 -1.552012 12 1 0 -3.588670 0.613445 0.051721 13 1 0 -3.860933 -0.963038 -0.681941 14 6 0 0.732709 -1.178787 1.616121 15 1 0 -0.007140 -1.956008 1.799249 16 1 0 0.544977 -0.352535 2.299843 17 1 0 1.717574 -1.594820 1.824409 18 8 0 1.829216 0.142092 0.079816 19 8 0 1.963975 0.670309 -1.232480 20 1 0 1.381494 1.442771 -1.187786 21 8 0 -0.723627 1.261534 0.697750 22 8 0 0.172622 2.287258 0.259239 23 1 0 0.942419 2.120333 0.817999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5848155 1.1032818 0.8755233 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.6032293317 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5874296982 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011187 0.000319 0.004500 Ang= -1.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.158836379 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045747 0.000000927 0.000269676 2 6 -0.000277782 0.000446608 0.000288621 3 1 -0.000041121 0.000126758 0.000117596 4 1 -0.000229046 0.000290180 0.000072076 5 6 0.000248136 -0.000698422 0.000632941 6 6 -0.000073879 0.000012971 0.000030446 7 1 -0.000516036 -0.000417117 -0.000160225 8 6 0.000302410 0.000477923 0.000107346 9 1 0.000166498 0.000045368 -0.000410969 10 6 0.000121572 0.000107550 0.000144428 11 1 0.000010672 -0.000118700 0.000163904 12 1 0.000266917 -0.000172374 -0.000158133 13 1 0.000310229 0.000135472 0.000096109 14 6 -0.000212040 -0.000002584 -0.000513714 15 1 0.000128696 0.000099090 -0.000088585 16 1 0.000053054 0.000025816 -0.000261618 17 1 -0.000209016 0.000155325 -0.000139748 18 8 -0.000490962 0.000400326 -0.000327073 19 8 0.000392761 -0.001504745 -0.000837341 20 1 0.001132408 0.001433607 0.000507266 21 8 0.000198663 -0.000207779 0.000746735 22 8 -0.000919827 -0.000219917 -0.000422298 23 1 -0.000408055 -0.000416282 0.000142560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504745 RMS 0.000428972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003670181 RMS 0.000705222 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= 8.26D-05 DEPred=-1.74D-04 R=-4.74D-01 Trust test=-4.74D-01 RLast= 1.79D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00305 0.00347 0.00402 0.00531 0.00740 Eigenvalues --- 0.00881 0.00947 0.01640 0.02283 0.03960 Eigenvalues --- 0.04319 0.04879 0.05515 0.05571 0.05699 Eigenvalues --- 0.05713 0.05897 0.06900 0.07138 0.07305 Eigenvalues --- 0.07708 0.09309 0.13703 0.15664 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16075 0.16452 0.17076 Eigenvalues --- 0.17918 0.19020 0.21701 0.22291 0.26879 Eigenvalues --- 0.27749 0.29247 0.30266 0.32731 0.33324 Eigenvalues --- 0.33378 0.33917 0.34025 0.34067 0.34150 Eigenvalues --- 0.34232 0.34246 0.34307 0.34345 0.34378 Eigenvalues --- 0.35062 0.35346 0.36752 0.38187 0.40399 Eigenvalues --- 0.48947 0.50899 0.52281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.30071085D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38642 0.61358 Iteration 1 RMS(Cart)= 0.02162791 RMS(Int)= 0.00085749 Iteration 2 RMS(Cart)= 0.00085011 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 -0.00025 -0.00100 0.00032 -0.00068 2.05641 R2 2.05930 -0.00004 -0.00077 0.00029 -0.00047 2.05883 R3 2.05937 -0.00032 -0.00084 0.00004 -0.00080 2.05857 R4 2.87865 -0.00119 -0.00091 -0.00170 -0.00261 2.87604 R5 2.91772 -0.00002 0.00009 -0.00269 -0.00260 2.91512 R6 2.87878 -0.00105 -0.00058 -0.00182 -0.00239 2.87638 R7 2.72312 0.00106 -0.00028 -0.00037 -0.00065 2.72247 R8 2.06892 -0.00002 -0.00110 0.00042 -0.00068 2.06824 R9 2.80757 -0.00125 -0.00046 -0.00193 -0.00238 2.80518 R10 2.72564 -0.00030 -0.00037 -0.00034 -0.00071 2.72493 R11 2.04407 -0.00032 -0.00103 0.00039 -0.00064 2.04343 R12 2.80124 -0.00072 -0.00113 -0.00053 -0.00166 2.79957 R13 2.06343 -0.00020 -0.00093 0.00020 -0.00073 2.06270 R14 2.07387 -0.00032 -0.00093 0.00003 -0.00090 2.07297 R15 2.06028 -0.00032 -0.00086 0.00005 -0.00081 2.05948 R16 2.05710 -0.00017 -0.00102 0.00047 -0.00055 2.05655 R17 2.05747 -0.00016 -0.00077 0.00013 -0.00064 2.05683 R18 2.05835 -0.00027 -0.00089 0.00014 -0.00075 2.05760 R19 2.68534 0.00043 -0.00027 0.00001 -0.00026 2.68508 R20 1.83019 0.00049 -0.00138 0.00060 -0.00079 1.82940 R21 2.70413 -0.00121 -0.00076 -0.00052 -0.00128 2.70285 R22 1.82499 -0.00017 -0.00155 0.00044 -0.00111 1.82388 A1 1.89491 0.00015 0.00018 0.00048 0.00066 1.89557 A2 1.89330 0.00012 0.00025 0.00029 0.00053 1.89383 A3 1.93549 -0.00004 0.00006 -0.00059 -0.00052 1.93497 A4 1.89727 0.00020 -0.00002 0.00064 0.00063 1.89789 A5 1.92927 -0.00018 -0.00069 0.00012 -0.00057 1.92870 A6 1.91279 -0.00023 0.00023 -0.00090 -0.00067 1.91212 A7 1.92979 -0.00057 -0.00100 -0.00042 -0.00142 1.92837 A8 1.95190 0.00068 -0.00139 0.00091 -0.00048 1.95141 A9 1.92263 -0.00060 -0.00001 -0.00040 -0.00041 1.92222 A10 1.96328 -0.00071 -0.00036 -0.00137 -0.00173 1.96156 A11 1.91112 0.00175 0.00360 0.00078 0.00438 1.91550 A12 1.77959 -0.00049 -0.00062 0.00058 -0.00004 1.77955 A13 1.89660 0.00051 0.00089 0.00129 0.00218 1.89878 A14 1.99741 -0.00096 0.00012 -0.00278 -0.00266 1.99475 A15 1.96055 0.00104 0.00140 -0.00075 0.00064 1.96119 A16 1.90159 -0.00008 -0.00177 0.00203 0.00026 1.90185 A17 1.86388 0.00012 -0.00056 0.00326 0.00270 1.86658 A18 1.83845 -0.00060 -0.00026 -0.00262 -0.00288 1.83557 A19 2.07925 0.00005 0.00028 -0.00034 -0.00006 2.07919 A20 2.10657 -0.00027 0.00004 -0.00039 -0.00036 2.10621 A21 2.07625 0.00023 -0.00021 0.00078 0.00057 2.07682 A22 1.94590 -0.00001 -0.00018 0.00000 -0.00018 1.94572 A23 1.93768 -0.00011 -0.00043 -0.00005 -0.00049 1.93719 A24 1.94862 -0.00017 0.00011 -0.00075 -0.00064 1.94798 A25 1.86027 0.00006 0.00033 0.00013 0.00046 1.86073 A26 1.89783 0.00009 0.00017 0.00021 0.00038 1.89821 A27 1.86969 0.00016 0.00003 0.00053 0.00056 1.87025 A28 1.92950 0.00001 0.00112 -0.00157 -0.00045 1.92905 A29 1.94077 -0.00028 -0.00017 -0.00058 -0.00075 1.94002 A30 1.90891 -0.00010 -0.00077 0.00031 -0.00045 1.90846 A31 1.89547 0.00016 0.00038 0.00030 0.00068 1.89615 A32 1.88562 0.00007 -0.00054 0.00105 0.00051 1.88614 A33 1.90253 0.00014 -0.00004 0.00056 0.00052 1.90304 A34 1.93101 0.00367 0.00565 -0.00500 0.00065 1.93166 A35 1.76892 0.00018 0.00531 -0.00701 -0.00170 1.76721 A36 1.92284 -0.00033 0.00228 -0.00425 -0.00198 1.92086 A37 1.77016 -0.00105 0.00301 -0.00757 -0.00456 1.76560 D1 0.99536 0.00080 0.00518 -0.00060 0.00458 0.99994 D2 -3.08539 -0.00007 0.00289 -0.00203 0.00086 -3.08453 D3 -1.11942 -0.00063 0.00134 -0.00105 0.00030 -1.11912 D4 -1.10722 0.00076 0.00537 -0.00089 0.00448 -1.10274 D5 1.09522 -0.00011 0.00308 -0.00233 0.00075 1.09597 D6 3.06119 -0.00067 0.00153 -0.00134 0.00019 3.06138 D7 3.08515 0.00077 0.00568 -0.00119 0.00449 3.08964 D8 -0.99560 -0.00010 0.00339 -0.00263 0.00076 -0.99484 D9 0.97037 -0.00065 0.00184 -0.00164 0.00020 0.97057 D10 -1.01823 0.00028 -0.02667 0.01078 -0.01589 -1.03412 D11 1.11134 -0.00010 -0.02822 0.01246 -0.01575 1.09558 D12 -3.07657 -0.00082 -0.02740 0.00637 -0.02102 -3.09759 D13 3.06890 0.00037 -0.02378 0.01095 -0.01284 3.05606 D14 -1.08472 -0.00001 -0.02533 0.01263 -0.01270 -1.09742 D15 1.01056 -0.00072 -0.02451 0.00654 -0.01797 0.99259 D16 1.10335 0.00032 -0.02497 0.01053 -0.01443 1.08892 D17 -3.05027 -0.00007 -0.02651 0.01222 -0.01430 -3.06456 D18 -0.95498 -0.00078 -0.02569 0.00613 -0.01957 -0.97455 D19 -0.94807 0.00004 0.00770 -0.00594 0.00176 -0.94631 D20 -3.05500 0.00002 0.00657 -0.00487 0.00170 -3.05330 D21 1.12610 0.00008 0.00723 -0.00540 0.00183 1.12793 D22 1.23596 -0.00074 0.00499 -0.00685 -0.00186 1.23409 D23 -0.87097 -0.00077 0.00386 -0.00578 -0.00192 -0.87289 D24 -2.97306 -0.00071 0.00453 -0.00631 -0.00179 -2.97485 D25 -3.00182 0.00071 0.00868 -0.00621 0.00247 -2.99935 D26 1.17444 0.00068 0.00756 -0.00515 0.00241 1.17685 D27 -0.92765 0.00075 0.00822 -0.00568 0.00254 -0.92511 D28 1.05320 -0.00056 -0.00464 -0.00771 -0.01235 1.04085 D29 -1.07269 -0.00060 -0.00573 -0.00745 -0.01318 -1.08587 D30 3.12784 -0.00030 -0.00658 -0.00653 -0.01311 3.11473 D31 0.52200 0.00000 0.00546 -0.00714 -0.00168 0.52032 D32 -2.84117 0.00004 0.00596 -0.00680 -0.00084 -2.84201 D33 2.64884 -0.00007 0.00537 -0.00587 -0.00049 2.64834 D34 -0.71433 -0.00002 0.00587 -0.00553 0.00034 -0.71398 D35 -1.64009 -0.00027 0.00380 -0.00250 0.00129 -1.63880 D36 1.27994 -0.00023 0.00429 -0.00216 0.00212 1.28206 D37 1.32919 0.00116 0.01046 -0.00126 0.00919 1.33839 D38 -0.74842 -0.00013 0.00892 -0.00448 0.00443 -0.74399 D39 -2.76875 0.00020 0.01130 -0.00703 0.00427 -2.76448 D40 0.64452 0.00003 -0.00294 0.00223 -0.00070 0.64381 D41 -1.42689 0.00003 -0.00294 0.00210 -0.00085 -1.42773 D42 2.77122 0.00002 -0.00277 0.00197 -0.00080 2.77042 D43 -2.71827 0.00006 -0.00238 0.00243 0.00005 -2.71822 D44 1.49351 0.00006 -0.00239 0.00230 -0.00009 1.49342 D45 -0.59157 0.00004 -0.00221 0.00217 -0.00004 -0.59161 D46 1.48571 0.00328 0.06872 0.02938 0.09810 1.58381 D47 -1.63734 0.00001 0.00716 -0.02104 -0.01388 -1.65121 Item Value Threshold Converged? Maximum Force 0.003670 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.161474 0.001800 NO RMS Displacement 0.021918 0.001200 NO Predicted change in Energy=-2.211005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.821404 -1.523012 -1.834438 2 6 0 0.804027 -1.878615 -0.806123 3 1 0 -0.029944 -2.570226 -0.691483 4 1 0 1.732203 -2.413916 -0.609607 5 6 0 0.670392 -0.716270 0.167215 6 6 0 -0.600860 0.101778 -0.139985 7 1 0 -0.537902 0.479420 -1.165301 8 6 0 -1.867587 -0.655799 0.018245 9 1 0 -1.914636 -1.457219 0.742673 10 6 0 -3.125800 -0.159195 -0.585938 11 1 0 -2.946331 0.307515 -1.556207 12 1 0 -3.591456 0.605105 0.048372 13 1 0 -3.854158 -0.960085 -0.711617 14 6 0 0.724119 -1.182272 1.615247 15 1 0 -0.019049 -1.956770 1.794692 16 1 0 0.539157 -0.357150 2.300547 17 1 0 1.706864 -1.602704 1.822649 18 8 0 1.829285 0.135583 0.084509 19 8 0 1.978327 0.653636 -1.230145 20 1 0 1.474370 1.477759 -1.166716 21 8 0 -0.736997 1.249040 0.722876 22 8 0 0.153072 2.286946 0.303053 23 1 0 0.915363 2.120477 0.871146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088203 0.000000 3 H 1.768557 1.089485 0.000000 4 H 1.767335 1.089347 1.770960 0.000000 5 C 2.163389 1.521937 2.159859 2.147767 0.000000 6 C 2.744804 2.517817 2.787418 3.463011 1.542613 7 H 2.511014 2.736807 3.127757 3.719350 2.159918 8 C 3.378633 3.051620 2.746940 4.055079 2.543066 9 H 3.759221 3.157131 2.616802 4.005417 2.750005 10 C 4.358803 4.295163 3.925370 5.355793 3.910069 11 H 4.198103 4.405335 4.187416 5.494627 4.135094 12 H 5.248541 5.120478 4.828507 6.155386 4.463575 13 H 4.841332 4.748823 4.149406 5.773341 4.615554 14 C 3.467837 2.520776 2.795717 2.735536 1.522117 15 H 3.750345 2.729066 2.560764 3.009405 2.159363 16 H 4.305461 3.469353 3.764815 3.758011 2.167324 17 H 3.763599 2.793150 3.205225 2.564094 2.144878 18 O 2.729308 2.429274 3.373470 2.644082 1.440669 19 O 2.537999 2.823309 3.836222 3.139351 2.353711 20 H 3.142745 3.441603 4.344536 3.939795 2.690634 21 O 4.080777 3.807206 4.133658 4.614078 2.480311 22 O 4.419425 4.359577 4.961323 5.042292 3.050472 23 H 4.539166 4.338014 5.033698 4.839482 2.933029 6 7 8 9 10 6 C 0.000000 7 H 1.094463 0.000000 8 C 1.484438 2.111294 0.000000 9 H 2.221613 3.047348 1.081334 0.000000 10 C 2.577267 2.727766 1.481470 2.217429 0.000000 11 H 2.747589 2.445994 2.137888 3.076285 1.091535 12 H 3.038500 3.288311 2.136004 2.747173 1.096968 13 H 3.469620 3.643564 2.138166 2.474641 1.089828 14 C 2.546604 3.476401 3.089422 2.792850 4.551239 15 H 2.884284 3.868564 2.874957 2.224757 4.307038 16 H 2.732480 3.724514 3.330241 3.107768 4.669357 17 H 3.476030 4.278091 4.114511 3.781901 5.589245 18 O 2.440726 2.698856 3.781208 4.121546 5.008918 19 O 2.853980 2.523087 4.250195 4.847977 5.208437 20 H 2.693340 2.246313 4.138221 4.872907 4.917162 21 O 1.441968 2.048699 2.324467 2.951450 3.066349 22 O 2.353648 2.429127 3.581051 4.299704 4.186277 23 H 2.719644 2.992017 4.022432 4.563475 4.863229 11 12 13 14 15 11 H 0.000000 12 H 1.754828 0.000000 13 H 1.773215 1.759663 0.000000 14 C 5.074425 4.926865 5.140456 0.000000 15 H 4.992443 4.730214 4.688605 1.088277 0.000000 16 H 5.240702 4.802103 5.360772 1.088427 1.768126 17 H 6.059524 6.007885 6.144952 1.088837 1.762079 18 O 5.052525 5.441157 5.842587 2.302453 3.273989 19 O 4.947562 5.714845 6.073784 3.611074 4.466920 20 H 4.589528 5.282097 5.877364 3.921473 4.774539 21 O 3.310867 3.002922 4.081016 2.973628 3.455641 22 O 4.120836 4.112778 5.256487 3.752788 4.501526 23 H 4.908314 4.825425 5.894347 3.390930 4.283691 16 17 18 19 20 16 H 0.000000 17 H 1.772944 0.000000 18 O 2.611137 2.461251 0.000000 19 O 3.944450 3.805827 1.420884 0.000000 20 H 4.032794 4.298791 1.868947 0.968078 0.000000 21 O 2.587945 3.913362 2.869338 3.397321 2.917707 22 O 3.336208 4.455650 2.736021 2.889629 2.135611 23 H 2.885022 3.923507 2.322467 2.774336 2.208723 21 22 23 21 O 0.000000 22 O 1.430288 0.000000 23 H 1.873948 0.965157 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.828833 -1.553371 -1.811306 2 6 0 0.814162 -1.888667 -0.776150 3 1 0 -0.016867 -2.581222 -0.646786 4 1 0 1.744735 -2.416255 -0.570326 5 6 0 0.677034 -0.707877 0.174229 6 6 0 -0.597889 0.098836 -0.147388 7 1 0 -0.537723 0.456411 -1.180040 8 6 0 -1.861350 -0.660547 0.027429 9 1 0 -1.904267 -1.447690 0.767596 10 6 0 -3.122303 -0.181023 -0.584786 11 1 0 -2.945918 0.267156 -1.564313 12 1 0 -3.590259 0.593776 0.034925 13 1 0 -3.847575 -0.987155 -0.693674 14 6 0 0.734431 -1.144978 1.631106 15 1 0 -0.005382 -1.918759 1.826779 16 1 0 0.546983 -0.307236 2.300227 17 1 0 1.719121 -1.557286 1.845475 18 8 0 1.832374 0.146822 0.073203 19 8 0 1.977701 0.639411 -1.251616 20 1 0 1.470497 1.462596 -1.203805 21 8 0 -0.737594 1.262356 0.692837 22 8 0 0.147757 2.295335 0.251440 23 1 0 0.911414 2.143176 0.821706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5836163 1.0998684 0.8756702 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.2618872768 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.2460335751 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005848 0.001476 -0.001531 Ang= 0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159044473 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016474 -0.000018252 0.000013332 2 6 -0.000078763 0.000108859 0.000069592 3 1 -0.000030887 -0.000017969 0.000030393 4 1 0.000024844 0.000042270 0.000015852 5 6 -0.000041299 -0.000256744 0.000144670 6 6 -0.000075929 0.000326995 0.000149609 7 1 0.000062930 -0.000031496 -0.000105158 8 6 -0.000025630 -0.000036495 0.000086229 9 1 0.000016371 -0.000141982 -0.000231096 10 6 -0.000016226 0.000028034 0.000149725 11 1 0.000013151 -0.000003315 -0.000055907 12 1 0.000055149 0.000055843 -0.000043706 13 1 0.000021088 -0.000006809 0.000028856 14 6 0.000054274 -0.000047006 -0.000163466 15 1 -0.000004842 0.000030924 0.000034175 16 1 -0.000002740 0.000049952 -0.000008260 17 1 -0.000009506 -0.000002059 0.000009813 18 8 0.000056241 0.000011582 0.000194594 19 8 -0.000052476 0.000071918 -0.000077283 20 1 -0.000090274 0.000150137 -0.000033358 21 8 0.000110083 -0.000168509 -0.000103782 22 8 0.000002575 -0.000093479 -0.000156542 23 1 0.000028340 -0.000052400 0.000051717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326995 RMS 0.000093406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471251 RMS 0.000110089 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -2.08D-04 DEPred=-2.21D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.0607D-01 3.4286D-01 Trust test= 9.41D-01 RLast= 1.14D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00313 0.00348 0.00432 0.00553 0.00727 Eigenvalues --- 0.00882 0.00947 0.01617 0.02376 0.04045 Eigenvalues --- 0.04498 0.04841 0.05525 0.05575 0.05706 Eigenvalues --- 0.05718 0.05901 0.06989 0.07143 0.07314 Eigenvalues --- 0.07803 0.09375 0.15594 0.15701 0.15982 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16020 0.16072 0.16745 0.17197 Eigenvalues --- 0.18225 0.19325 0.21920 0.24072 0.27133 Eigenvalues --- 0.27508 0.29259 0.30256 0.33319 0.33367 Eigenvalues --- 0.33590 0.33924 0.34002 0.34094 0.34182 Eigenvalues --- 0.34229 0.34293 0.34339 0.34348 0.34440 Eigenvalues --- 0.35252 0.35398 0.36766 0.37848 0.41757 Eigenvalues --- 0.46264 0.51360 0.52500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.27349036D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98630 0.02742 -0.01372 Iteration 1 RMS(Cart)= 0.00931022 RMS(Int)= 0.00003554 Iteration 2 RMS(Cart)= 0.00005532 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 -0.00002 0.00003 0.00009 0.00012 2.05653 R2 2.05883 0.00004 0.00002 0.00023 0.00026 2.05908 R3 2.05857 0.00000 0.00003 0.00012 0.00015 2.05871 R4 2.87604 -0.00018 0.00006 -0.00054 -0.00049 2.87556 R5 2.91512 -0.00018 0.00003 -0.00018 -0.00014 2.91497 R6 2.87638 -0.00013 0.00005 -0.00046 -0.00041 2.87597 R7 2.72247 0.00006 0.00002 0.00026 0.00028 2.72275 R8 2.06824 0.00009 0.00003 0.00059 0.00062 2.06886 R9 2.80518 -0.00001 0.00004 -0.00003 0.00001 2.80519 R10 2.72493 -0.00039 0.00002 -0.00121 -0.00119 2.72374 R11 2.04343 -0.00005 0.00003 -0.00001 0.00002 2.04344 R12 2.79957 -0.00007 0.00005 -0.00007 -0.00002 2.79955 R13 2.06270 0.00005 0.00003 0.00031 0.00034 2.06304 R14 2.07297 -0.00001 0.00003 0.00011 0.00014 2.07311 R15 2.05948 -0.00001 0.00003 0.00006 0.00009 2.05956 R16 2.05655 -0.00001 0.00003 0.00010 0.00013 2.05668 R17 2.05683 0.00003 0.00003 0.00022 0.00025 2.05708 R18 2.05760 -0.00001 0.00003 0.00011 0.00014 2.05774 R19 2.68508 0.00017 0.00001 -0.00007 -0.00006 2.68502 R20 1.82940 0.00017 0.00004 0.00050 0.00055 1.82995 R21 2.70285 -0.00005 0.00003 -0.00105 -0.00102 2.70184 R22 1.82388 0.00006 0.00005 0.00036 0.00041 1.82429 A1 1.89557 0.00000 -0.00001 0.00006 0.00005 1.89563 A2 1.89383 0.00001 -0.00001 0.00004 0.00002 1.89385 A3 1.93497 0.00004 0.00001 0.00032 0.00033 1.93529 A4 1.89789 0.00004 -0.00001 0.00021 0.00020 1.89809 A5 1.92870 -0.00003 0.00002 -0.00010 -0.00008 1.92862 A6 1.91212 -0.00006 0.00000 -0.00053 -0.00052 1.91160 A7 1.92837 -0.00003 0.00004 -0.00016 -0.00012 1.92825 A8 1.95141 -0.00008 0.00004 0.00028 0.00031 1.95173 A9 1.92222 0.00018 0.00001 0.00095 0.00096 1.92318 A10 1.96156 0.00016 0.00003 0.00048 0.00052 1.96207 A11 1.91550 -0.00022 -0.00014 -0.00157 -0.00171 1.91379 A12 1.77955 -0.00001 0.00001 0.00001 0.00002 1.77958 A13 1.89878 0.00000 -0.00005 -0.00042 -0.00047 1.89831 A14 1.99475 0.00015 0.00003 0.00029 0.00032 1.99507 A15 1.96119 -0.00031 -0.00004 -0.00089 -0.00093 1.96026 A16 1.90185 -0.00008 0.00004 -0.00057 -0.00053 1.90132 A17 1.86658 0.00003 -0.00002 0.00042 0.00039 1.86697 A18 1.83557 0.00021 0.00005 0.00122 0.00127 1.83684 A19 2.07919 0.00014 -0.00001 0.00098 0.00097 2.08017 A20 2.10621 -0.00019 0.00000 -0.00092 -0.00092 2.10529 A21 2.07682 0.00005 0.00000 0.00048 0.00047 2.07729 A22 1.94572 -0.00002 0.00001 -0.00020 -0.00020 1.94553 A23 1.93719 0.00000 0.00002 0.00010 0.00012 1.93731 A24 1.94798 -0.00003 0.00001 -0.00007 -0.00006 1.94791 A25 1.86073 -0.00001 -0.00001 -0.00035 -0.00036 1.86037 A26 1.89821 0.00002 -0.00001 0.00004 0.00003 1.89824 A27 1.87025 0.00004 -0.00001 0.00049 0.00048 1.87073 A28 1.92905 0.00005 -0.00002 0.00025 0.00023 1.92928 A29 1.94002 -0.00007 0.00001 -0.00064 -0.00062 1.93940 A30 1.90846 0.00003 0.00002 0.00041 0.00043 1.90889 A31 1.89615 0.00000 -0.00002 -0.00023 -0.00025 1.89590 A32 1.88614 -0.00001 0.00001 0.00027 0.00027 1.88641 A33 1.90304 0.00001 -0.00001 -0.00004 -0.00004 1.90300 A34 1.93166 -0.00011 -0.00014 -0.00053 -0.00067 1.93099 A35 1.76721 0.00008 -0.00010 0.00023 0.00014 1.76735 A36 1.92086 -0.00047 -0.00002 -0.00127 -0.00129 1.91957 A37 1.76560 -0.00009 0.00000 -0.00086 -0.00086 1.76473 D1 0.99994 -0.00011 -0.00018 -0.00514 -0.00532 0.99462 D2 -3.08453 0.00002 -0.00008 -0.00442 -0.00449 -3.08903 D3 -1.11912 0.00006 -0.00003 -0.00369 -0.00373 -1.12285 D4 -1.10274 -0.00012 -0.00018 -0.00537 -0.00555 -1.10829 D5 1.09597 0.00001 -0.00008 -0.00464 -0.00472 1.09125 D6 3.06138 0.00005 -0.00004 -0.00392 -0.00396 3.05743 D7 3.08964 -0.00011 -0.00019 -0.00523 -0.00542 3.08422 D8 -0.99484 0.00002 -0.00009 -0.00451 -0.00459 -0.99943 D9 0.97057 0.00006 -0.00004 -0.00378 -0.00383 0.96675 D10 -1.03412 -0.00007 0.00081 -0.00897 -0.00816 -1.04228 D11 1.09558 -0.00007 0.00085 -0.00982 -0.00897 1.08661 D12 -3.09759 0.00008 0.00090 -0.00867 -0.00777 -3.10536 D13 3.05606 -0.00006 0.00071 -0.00958 -0.00887 3.04719 D14 -1.09742 -0.00006 0.00074 -0.01043 -0.00968 -1.10710 D15 0.99259 0.00009 0.00079 -0.00928 -0.00849 0.98411 D16 1.08892 0.00000 0.00076 -0.00892 -0.00816 1.08075 D17 -3.06456 -0.00001 0.00079 -0.00977 -0.00898 -3.07354 D18 -0.97455 0.00015 0.00084 -0.00862 -0.00778 -0.98233 D19 -0.94631 0.00002 -0.00020 -0.00476 -0.00495 -0.95127 D20 -3.05330 0.00004 -0.00017 -0.00421 -0.00438 -3.05768 D21 1.12793 0.00005 -0.00019 -0.00402 -0.00421 1.12372 D22 1.23409 0.00005 -0.00009 -0.00438 -0.00446 1.22963 D23 -0.87289 0.00006 -0.00006 -0.00383 -0.00389 -0.87678 D24 -2.97485 0.00008 -0.00008 -0.00364 -0.00372 -2.97857 D25 -2.99935 -0.00015 -0.00023 -0.00600 -0.00622 -3.00557 D26 1.17685 -0.00013 -0.00020 -0.00545 -0.00565 1.17120 D27 -0.92511 -0.00011 -0.00022 -0.00526 -0.00548 -0.93059 D28 1.04085 0.00015 0.00027 0.00912 0.00939 1.05024 D29 -1.08587 0.00021 0.00031 0.00973 0.01004 -1.07583 D30 3.11473 0.00013 0.00033 0.00987 0.01019 3.12492 D31 0.52032 -0.00016 -0.00010 -0.01395 -0.01404 0.50627 D32 -2.84201 -0.00014 -0.00012 -0.01109 -0.01121 -2.85321 D33 2.64834 -0.00011 -0.00011 -0.01471 -0.01482 2.63352 D34 -0.71398 -0.00010 -0.00014 -0.01185 -0.01199 -0.72597 D35 -1.63880 -0.00001 -0.00010 -0.01388 -0.01398 -1.65278 D36 1.28206 0.00000 -0.00013 -0.01102 -0.01115 1.27092 D37 1.33839 -0.00014 -0.00036 -0.00118 -0.00154 1.33685 D38 -0.74399 0.00002 -0.00026 -0.00041 -0.00067 -0.74467 D39 -2.76448 0.00001 -0.00031 -0.00053 -0.00084 -2.76532 D40 0.64381 0.00002 0.00008 0.00480 0.00487 0.64868 D41 -1.42773 0.00005 0.00008 0.00529 0.00537 -1.42236 D42 2.77042 0.00001 0.00007 0.00465 0.00472 2.77514 D43 -2.71822 0.00005 0.00005 0.00771 0.00777 -2.71045 D44 1.49342 0.00008 0.00005 0.00821 0.00827 1.50169 D45 -0.59161 0.00004 0.00005 0.00757 0.00762 -0.58399 D46 1.58381 -0.00002 -0.00288 0.00635 0.00347 1.58728 D47 -1.65121 0.00001 0.00003 0.00179 0.00182 -1.64940 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.041847 0.001800 NO RMS Displacement 0.009299 0.001200 NO Predicted change in Energy=-9.296245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.814405 -1.532682 -1.831894 2 6 0 0.803384 -1.883444 -0.801761 3 1 0 -0.027888 -2.577211 -0.679509 4 1 0 1.734420 -2.414675 -0.607311 5 6 0 0.671260 -0.717387 0.166932 6 6 0 -0.600011 0.099743 -0.142244 7 1 0 -0.533714 0.480112 -1.166694 8 6 0 -1.866426 -0.659874 0.008596 9 1 0 -1.912279 -1.472496 0.720528 10 6 0 -3.125130 -0.154473 -0.587185 11 1 0 -2.947144 0.320487 -1.553919 12 1 0 -3.586608 0.605781 0.055119 13 1 0 -3.855986 -0.952339 -0.717896 14 6 0 0.727509 -1.176997 1.616680 15 1 0 -0.018563 -1.947343 1.802263 16 1 0 0.547833 -0.347538 2.298349 17 1 0 1.709183 -1.600386 1.823521 18 8 0 1.828982 0.135783 0.078997 19 8 0 1.967174 0.658552 -1.234943 20 1 0 1.465577 1.483828 -1.163849 21 8 0 -0.739060 1.243953 0.723151 22 8 0 0.153142 2.281405 0.308595 23 1 0 0.913804 2.111226 0.878140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088268 0.000000 3 H 1.768753 1.089620 0.000000 4 H 1.767468 1.089425 1.771260 0.000000 5 C 2.163447 1.521680 2.159679 2.147219 0.000000 6 C 2.742317 2.517441 2.789635 3.462392 1.542538 7 H 2.512221 2.739963 3.136946 3.719830 2.159750 8 C 3.366905 3.046585 2.744064 4.052747 2.543271 9 H 3.735410 3.140233 2.594499 3.993654 2.747968 10 C 4.355307 4.297511 3.933330 5.359491 3.911283 11 H 4.202471 4.414693 4.205151 5.504019 4.139004 12 H 5.244307 5.118839 4.830694 6.154292 4.460125 13 H 4.836356 4.752232 4.158847 5.779558 4.618883 14 C 3.467956 2.520650 2.793512 2.737125 1.521898 15 H 3.751383 2.731414 2.560471 3.016189 2.159388 16 H 4.305176 3.469149 3.764378 3.758179 2.166786 17 H 3.763944 2.791541 3.199495 2.563718 2.145055 18 O 2.732150 2.429992 3.373964 2.642877 1.440817 19 O 2.546907 2.829098 3.841737 3.145286 2.353265 20 H 3.157474 3.450815 4.353970 3.947194 2.692074 21 O 4.080589 3.805929 4.132132 4.612352 2.478959 22 O 4.423372 4.359090 4.961377 5.039096 3.046517 23 H 4.542272 4.334933 5.029363 4.833607 2.926721 6 7 8 9 10 6 C 0.000000 7 H 1.094793 0.000000 8 C 1.484445 2.111160 0.000000 9 H 2.222242 3.045444 1.081344 0.000000 10 C 2.576591 2.730195 1.481459 2.217726 0.000000 11 H 2.747833 2.449504 2.137876 3.075523 1.091714 12 H 3.035587 3.290712 2.136136 2.750525 1.097043 13 H 3.469816 3.645659 2.138148 2.473383 1.089875 14 C 2.546800 3.476185 3.095456 2.803371 4.554712 15 H 2.882664 3.869447 2.879134 2.231992 4.309826 16 H 2.733881 3.723073 3.342031 3.131645 4.674852 17 H 3.476644 4.277902 4.118676 3.787867 5.592204 18 O 2.439315 2.693072 3.780749 4.122519 5.007122 19 O 2.845470 2.508174 4.240416 4.838945 5.197322 20 H 2.688126 2.237100 4.131867 4.868330 4.908274 21 O 1.441340 2.048691 2.325102 2.958977 3.060377 22 O 2.351626 2.427531 3.580472 4.304349 4.181266 23 H 2.716410 2.989513 4.020545 4.566689 4.857320 11 12 13 14 15 11 H 0.000000 12 H 1.754796 0.000000 13 H 1.773418 1.760073 0.000000 14 C 5.079196 4.922233 5.148703 0.000000 15 H 4.998359 4.722489 4.697558 1.088346 0.000000 16 H 5.244149 4.799428 5.371884 1.088559 1.768130 17 H 6.064506 6.003318 6.152225 1.088910 1.762367 18 O 5.050932 5.435999 5.842766 2.302413 3.274520 19 O 4.936249 5.701889 6.063951 3.610784 4.467490 20 H 4.580134 5.270808 5.869652 3.918682 4.772151 21 O 3.303555 2.993670 4.076217 2.968201 3.444992 22 O 4.114114 4.105813 5.252037 3.741861 4.488077 23 H 4.901895 4.816372 5.889283 3.375287 4.265595 16 17 18 19 20 16 H 0.000000 17 H 1.773083 0.000000 18 O 2.607771 2.464143 0.000000 19 O 3.938388 3.810980 1.420853 0.000000 20 H 4.022806 4.300709 1.869212 0.968366 0.000000 21 O 2.582670 3.910878 2.870160 3.391243 2.911826 22 O 3.320579 4.447984 2.732187 2.882164 2.127605 23 H 2.862944 3.911833 2.319172 2.772178 2.206309 21 22 23 21 O 0.000000 22 O 1.429751 0.000000 23 H 1.873004 0.965374 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.821470 -1.562658 -1.808022 2 6 0 0.815342 -1.892322 -0.770905 3 1 0 -0.011864 -2.587805 -0.631963 4 1 0 1.749759 -2.414560 -0.568473 5 6 0 0.679863 -0.707401 0.174144 6 6 0 -0.596640 0.096535 -0.147798 7 1 0 -0.535378 0.456207 -1.180007 8 6 0 -1.858547 -0.666487 0.022398 9 1 0 -1.897983 -1.464602 0.750932 10 6 0 -3.121667 -0.180008 -0.579753 11 1 0 -2.949053 0.276003 -1.556533 12 1 0 -3.585294 0.590791 0.048277 13 1 0 -3.848649 -0.984214 -0.691898 14 6 0 0.742817 -1.136951 1.632807 15 1 0 0.001403 -1.907251 1.836373 16 1 0 0.560735 -0.294675 2.297921 17 1 0 1.727333 -1.550850 1.845270 18 8 0 1.832767 0.149868 0.065258 19 8 0 1.964313 0.646364 -1.259510 20 1 0 1.458543 1.470272 -1.203774 21 8 0 -0.739231 1.257464 0.694443 22 8 0 0.146217 2.290895 0.256048 23 1 0 0.909443 2.136408 0.826632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5841476 1.1012302 0.8773469 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5172749598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5014143399 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000149 -0.001076 -0.000842 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159052588 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005700 0.000009778 0.000017660 2 6 0.000082384 0.000028728 0.000013444 3 1 0.000089742 0.000031707 -0.000028888 4 1 -0.000030637 0.000020231 -0.000018495 5 6 -0.000225944 0.000045400 0.000036394 6 6 -0.000173502 -0.000081463 0.000099575 7 1 0.000007363 -0.000127306 0.000108921 8 6 -0.000038715 0.000031624 0.000179668 9 1 0.000045558 -0.000126629 -0.000208867 10 6 -0.000089030 0.000025710 0.000128233 11 1 0.000007160 -0.000034961 0.000013282 12 1 0.000067668 0.000003584 -0.000083010 13 1 0.000048094 0.000049420 0.000027140 14 6 -0.000005459 -0.000007992 -0.000063330 15 1 -0.000005762 0.000051870 0.000017614 16 1 0.000001561 -0.000073433 -0.000034957 17 1 -0.000041497 0.000003245 -0.000014745 18 8 0.000049966 -0.000054826 0.000093988 19 8 0.000196038 0.000087354 -0.000181778 20 1 0.000028735 -0.000128045 0.000022315 21 8 -0.000199462 -0.000128879 -0.000130848 22 8 0.000231511 0.000248198 0.000164533 23 1 -0.000040071 0.000126685 -0.000157849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248198 RMS 0.000098850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398397 RMS 0.000105894 Search for a local minimum. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -8.12D-06 DEPred=-9.30D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 1.7838D-01 1.5485D-01 Trust test= 8.73D-01 RLast= 5.16D-02 DXMaxT set to 1.55D-01 ITU= 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00193 0.00345 0.00444 0.00472 0.00877 Eigenvalues --- 0.00895 0.00945 0.01699 0.02507 0.04067 Eigenvalues --- 0.04495 0.05000 0.05528 0.05573 0.05707 Eigenvalues --- 0.05717 0.05914 0.07009 0.07142 0.07301 Eigenvalues --- 0.07919 0.09427 0.15613 0.15778 0.15956 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16034 0.16356 0.16981 0.17211 Eigenvalues --- 0.18244 0.19372 0.21768 0.24548 0.27142 Eigenvalues --- 0.28489 0.29287 0.30294 0.33324 0.33406 Eigenvalues --- 0.33891 0.33990 0.34030 0.34131 0.34230 Eigenvalues --- 0.34257 0.34319 0.34353 0.34415 0.34836 Eigenvalues --- 0.35319 0.35443 0.37412 0.38389 0.43802 Eigenvalues --- 0.49350 0.52155 0.55441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.89179332D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86132 0.25983 -0.02317 -0.09799 Iteration 1 RMS(Cart)= 0.01165092 RMS(Int)= 0.00006126 Iteration 2 RMS(Cart)= 0.00009240 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 -0.00001 0.00006 0.00013 0.00019 2.05672 R2 2.05908 -0.00009 0.00003 0.00005 0.00008 2.05916 R3 2.05871 -0.00004 0.00002 0.00010 0.00012 2.05883 R4 2.87556 -0.00005 -0.00010 -0.00042 -0.00053 2.87503 R5 2.91497 0.00008 -0.00031 0.00042 0.00011 2.91508 R6 2.87597 -0.00008 -0.00014 -0.00053 -0.00067 2.87530 R7 2.72275 0.00017 -0.00007 0.00077 0.00070 2.72345 R8 2.06886 -0.00015 0.00001 0.00052 0.00052 2.06938 R9 2.80519 0.00000 -0.00022 0.00032 0.00010 2.80529 R10 2.72374 0.00012 0.00014 -0.00161 -0.00147 2.72227 R11 2.04344 -0.00004 0.00008 -0.00009 -0.00001 2.04344 R12 2.79955 -0.00005 -0.00002 -0.00004 -0.00005 2.79950 R13 2.06304 -0.00003 0.00001 0.00037 0.00039 2.06343 R14 2.07311 -0.00007 0.00002 0.00002 0.00004 2.07315 R15 2.05956 -0.00007 0.00003 -0.00007 -0.00004 2.05952 R16 2.05668 -0.00003 0.00008 0.00005 0.00013 2.05681 R17 2.05708 -0.00008 0.00001 0.00012 0.00014 2.05721 R18 2.05774 -0.00004 0.00003 0.00008 0.00011 2.05786 R19 2.68502 0.00015 0.00002 -0.00037 -0.00035 2.68467 R20 1.82995 -0.00012 0.00005 0.00034 0.00039 1.83034 R21 2.70184 0.00039 0.00011 -0.00134 -0.00124 2.70060 R22 1.82429 -0.00015 0.00006 0.00032 0.00037 1.82467 A1 1.89563 -0.00001 0.00004 -0.00008 -0.00004 1.89558 A2 1.89385 0.00000 0.00002 -0.00010 -0.00008 1.89378 A3 1.93529 -0.00003 -0.00012 0.00036 0.00024 1.93553 A4 1.89809 -0.00002 0.00005 0.00009 0.00014 1.89823 A5 1.92862 0.00006 0.00005 0.00027 0.00033 1.92895 A6 1.91160 0.00000 -0.00005 -0.00054 -0.00059 1.91101 A7 1.92825 0.00006 0.00000 0.00046 0.00046 1.92871 A8 1.95173 0.00009 0.00012 0.00013 0.00025 1.95197 A9 1.92318 -0.00019 -0.00018 0.00003 -0.00015 1.92303 A10 1.96207 -0.00018 -0.00022 -0.00026 -0.00049 1.96159 A11 1.91379 0.00022 0.00019 -0.00030 -0.00010 1.91368 A12 1.77958 -0.00001 0.00009 -0.00011 -0.00002 1.77955 A13 1.89831 0.00003 0.00019 -0.00069 -0.00051 1.89781 A14 1.99507 -0.00015 -0.00039 0.00017 -0.00021 1.99485 A15 1.96026 0.00018 -0.00002 -0.00053 -0.00055 1.95971 A16 1.90132 0.00004 0.00039 -0.00114 -0.00076 1.90056 A17 1.86697 -0.00007 0.00036 -0.00005 0.00031 1.86728 A18 1.83684 -0.00004 -0.00048 0.00227 0.00179 1.83863 A19 2.08017 0.00006 -0.00019 0.00171 0.00152 2.08169 A20 2.10529 -0.00010 0.00008 -0.00152 -0.00144 2.10385 A21 2.07729 0.00004 0.00004 0.00085 0.00088 2.07818 A22 1.94553 -0.00003 0.00003 -0.00051 -0.00048 1.94505 A23 1.93731 0.00001 -0.00001 0.00029 0.00028 1.93759 A24 1.94791 0.00000 -0.00009 0.00015 0.00006 1.94797 A25 1.86037 -0.00001 0.00005 -0.00073 -0.00068 1.85969 A26 1.89824 0.00001 0.00001 0.00001 0.00003 1.89826 A27 1.87073 0.00002 0.00000 0.00081 0.00081 1.87154 A28 1.92928 0.00001 -0.00026 0.00044 0.00017 1.92946 A29 1.93940 0.00002 0.00002 -0.00063 -0.00061 1.93879 A30 1.90889 0.00000 0.00001 0.00065 0.00065 1.90954 A31 1.89590 -0.00003 0.00006 -0.00072 -0.00066 1.89524 A32 1.88641 0.00000 0.00011 0.00034 0.00045 1.88686 A33 1.90300 0.00000 0.00008 -0.00006 0.00001 1.90301 A34 1.93099 0.00031 -0.00073 0.00114 0.00041 1.93140 A35 1.76735 -0.00008 -0.00107 0.00135 0.00028 1.76762 A36 1.91957 0.00040 -0.00042 0.00023 -0.00020 1.91937 A37 1.76473 0.00026 -0.00091 0.00159 0.00068 1.76541 D1 0.99462 0.00011 0.00046 -0.00753 -0.00707 0.98756 D2 -3.08903 -0.00002 0.00026 -0.00743 -0.00717 -3.09619 D3 -1.12285 -0.00009 0.00034 -0.00748 -0.00714 -1.12999 D4 -1.10829 0.00010 0.00045 -0.00784 -0.00739 -1.11568 D5 1.09125 -0.00002 0.00025 -0.00774 -0.00749 1.08376 D6 3.05743 -0.00009 0.00033 -0.00779 -0.00746 3.04996 D7 3.08422 0.00009 0.00039 -0.00778 -0.00739 3.07683 D8 -0.99943 -0.00003 0.00019 -0.00768 -0.00749 -1.00692 D9 0.96675 -0.00010 0.00026 -0.00773 -0.00746 0.95928 D10 -1.04228 0.00008 0.00347 0.00176 0.00523 -1.03705 D11 1.08661 0.00006 0.00384 -0.00012 0.00372 1.09034 D12 -3.10536 0.00004 0.00291 0.00260 0.00551 -3.09986 D13 3.04719 0.00006 0.00347 0.00144 0.00491 3.05211 D14 -1.10710 0.00004 0.00385 -0.00044 0.00341 -1.10369 D15 0.98411 0.00002 0.00291 0.00228 0.00519 0.98930 D16 1.08075 0.00003 0.00337 0.00190 0.00527 1.08602 D17 -3.07354 0.00001 0.00375 0.00002 0.00377 -3.06977 D18 -0.98233 -0.00001 0.00281 0.00274 0.00555 -0.97678 D19 -0.95127 -0.00008 -0.00033 -0.00998 -0.01031 -0.96157 D20 -3.05768 -0.00006 -0.00024 -0.00895 -0.00918 -3.06686 D21 1.12372 -0.00007 -0.00035 -0.00889 -0.00924 1.11448 D22 1.22963 -0.00008 -0.00040 -0.00948 -0.00988 1.21975 D23 -0.87678 -0.00006 -0.00031 -0.00844 -0.00875 -0.88553 D24 -2.97857 -0.00007 -0.00042 -0.00839 -0.00881 -2.98738 D25 -3.00557 0.00010 -0.00022 -0.01001 -0.01023 -3.01580 D26 1.17120 0.00012 -0.00013 -0.00897 -0.00910 1.16210 D27 -0.93059 0.00011 -0.00024 -0.00892 -0.00916 -0.93975 D28 1.05024 -0.00013 -0.00206 -0.00313 -0.00519 1.04506 D29 -1.07583 -0.00022 -0.00207 -0.00352 -0.00560 -1.08143 D30 3.12492 -0.00011 -0.00195 -0.00303 -0.00498 3.11994 D31 0.50627 -0.00005 0.00087 -0.02695 -0.02608 0.48019 D32 -2.85321 -0.00002 0.00050 -0.02135 -0.02085 -2.87406 D33 2.63352 -0.00007 0.00114 -0.02859 -0.02745 2.60607 D34 -0.72597 -0.00005 0.00077 -0.02298 -0.02221 -0.74818 D35 -1.65278 -0.00016 0.00149 -0.02803 -0.02655 -1.67933 D36 1.27092 -0.00014 0.00112 -0.02243 -0.02131 1.24961 D37 1.33685 0.00015 -0.00034 0.00148 0.00114 1.33799 D38 -0.74467 0.00005 -0.00079 0.00267 0.00188 -0.74279 D39 -2.76532 0.00005 -0.00117 0.00293 0.00176 -2.76356 D40 0.64868 0.00002 -0.00029 0.00913 0.00884 0.65752 D41 -1.42236 0.00005 -0.00038 0.01020 0.00982 -1.41254 D42 2.77514 0.00001 -0.00031 0.00888 0.00857 2.78371 D43 -2.71045 0.00004 -0.00069 0.01483 0.01414 -2.69631 D44 1.50169 0.00007 -0.00078 0.01590 0.01513 1.51682 D45 -0.58399 0.00003 -0.00071 0.01459 0.01388 -0.57012 D46 1.58728 -0.00006 0.00043 -0.00075 -0.00032 1.58696 D47 -1.64940 0.00003 -0.00308 -0.00037 -0.00345 -1.65284 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.043554 0.001800 NO RMS Displacement 0.011655 0.001200 NO Predicted change in Energy=-1.082635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.819721 -1.532324 -1.831158 2 6 0 0.811473 -1.882785 -0.800792 3 1 0 -0.014471 -2.582898 -0.678241 4 1 0 1.746703 -2.406692 -0.606241 5 6 0 0.671236 -0.717775 0.167582 6 6 0 -0.600531 0.096540 -0.147227 7 1 0 -0.532062 0.473173 -1.173209 8 6 0 -1.865997 -0.665115 0.001803 9 1 0 -1.906650 -1.491963 0.697481 10 6 0 -3.128111 -0.148663 -0.576974 11 1 0 -2.957023 0.333317 -1.541708 12 1 0 -3.578964 0.609327 0.075508 13 1 0 -3.864174 -0.941809 -0.707004 14 6 0 0.721070 -1.177492 1.617159 15 1 0 -0.030902 -1.942499 1.801419 16 1 0 0.544697 -0.346431 2.297854 17 1 0 1.699457 -1.607059 1.827130 18 8 0 1.827512 0.138598 0.085914 19 8 0 1.975456 0.657071 -1.228467 20 1 0 1.470712 1.481284 -1.164891 21 8 0 -0.742020 1.243048 0.713422 22 8 0 0.148501 2.279792 0.295748 23 1 0 0.908230 2.115380 0.868557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088368 0.000000 3 H 1.768841 1.089660 0.000000 4 H 1.767551 1.089488 1.771431 0.000000 5 C 2.163446 1.521402 2.159698 2.146596 0.000000 6 C 2.739696 2.517663 2.793712 3.462134 1.542597 7 H 2.506438 2.737575 3.138863 3.715891 2.159630 8 C 3.365246 3.048889 2.751091 4.056403 2.543188 9 H 3.718702 3.128219 2.581297 3.985399 2.743293 10 C 4.367250 4.310173 3.953544 5.372464 3.913220 11 H 4.222345 4.434143 4.231843 5.523385 4.146171 12 H 5.250759 5.123910 4.843970 6.158237 4.453524 13 H 4.852968 4.770315 4.184998 5.799825 4.624396 14 C 3.467928 2.520337 2.790170 2.739774 1.521544 15 H 3.753321 2.735811 2.561073 3.028560 2.159252 16 H 4.304732 3.468885 3.764518 3.758093 2.166095 17 H 3.763321 2.787564 3.188525 2.561823 2.145265 18 O 2.735467 2.429932 3.373925 2.638960 1.441186 19 O 2.548021 2.826417 3.841869 3.134667 2.353751 20 H 3.154288 3.447336 4.354328 3.937590 2.692676 21 O 4.076348 3.804867 4.135688 4.610407 2.477914 22 O 4.416616 4.355339 4.961953 5.032988 3.045503 23 H 4.538947 4.333753 5.031678 4.829825 2.928190 6 7 8 9 10 6 C 0.000000 7 H 1.095071 0.000000 8 C 1.484497 2.110861 0.000000 9 H 2.223245 3.041501 1.081340 0.000000 10 C 2.575552 2.735260 1.481431 2.218255 0.000000 11 H 2.748399 2.456784 2.137670 3.073905 1.091919 12 H 3.030450 3.295670 2.136327 2.756611 1.097064 13 H 3.470286 3.649999 2.138148 2.471264 1.089852 14 C 2.546143 3.475800 3.092704 2.801715 4.548505 15 H 2.877391 3.864588 2.870174 2.222632 4.297360 16 H 2.736090 3.725512 3.344376 3.143650 4.668326 17 H 3.477107 4.278910 4.114794 3.780656 5.586774 18 O 2.439572 2.695351 3.780877 4.120279 5.008007 19 O 2.849384 2.514860 4.244821 4.837186 5.207692 20 H 2.691320 2.242200 4.135436 4.869825 4.914422 21 O 1.440561 2.048455 2.326115 2.972692 3.048838 22 O 2.350291 2.425876 3.580096 4.314066 4.170758 23 H 2.717332 2.989999 4.022282 4.578836 4.848453 11 12 13 14 15 11 H 0.000000 12 H 1.754531 0.000000 13 H 1.773583 1.760595 0.000000 14 C 5.078322 4.905069 5.146041 0.000000 15 H 4.991795 4.698865 4.689087 1.088416 0.000000 16 H 5.240834 4.780886 5.368593 1.088630 1.767822 17 H 6.066047 5.986841 6.149664 1.088970 1.762759 18 O 5.057553 5.426939 5.847331 2.302394 3.275305 19 O 4.953008 5.705630 6.076975 3.610636 4.468047 20 H 4.589625 5.272393 5.877248 3.920568 4.772434 21 O 3.289295 2.976035 4.066824 2.969240 3.440514 22 O 4.099914 4.090593 5.242689 3.745234 4.486310 23 H 4.891350 4.799170 5.882571 3.382077 4.268323 16 17 18 19 20 16 H 0.000000 17 H 1.773199 0.000000 18 O 2.602604 2.468916 0.000000 19 O 3.935610 3.813021 1.420668 0.000000 20 H 4.023512 4.306085 1.869391 0.968574 0.000000 21 O 2.586988 3.914621 2.866369 3.391015 2.912216 22 O 3.326026 4.456255 2.729070 2.879969 2.125870 23 H 2.869767 3.924469 2.316307 2.768239 2.203038 21 22 23 21 O 0.000000 22 O 1.429097 0.000000 23 H 1.873061 0.965572 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.833848 -1.549827 -1.813819 2 6 0 0.829902 -1.884822 -0.778296 3 1 0 0.009795 -2.589617 -0.643959 4 1 0 1.769596 -2.398228 -0.577362 5 6 0 0.681694 -0.706555 0.172696 6 6 0 -0.597035 0.092709 -0.152317 7 1 0 -0.533075 0.454421 -1.183944 8 6 0 -1.856117 -0.676747 0.010106 9 1 0 -1.889115 -1.493348 0.718181 10 6 0 -3.123177 -0.179190 -0.574389 11 1 0 -2.957362 0.289596 -1.546516 12 1 0 -3.579172 0.584877 0.067343 13 1 0 -3.853022 -0.980080 -0.691348 14 6 0 0.737312 -1.144026 1.628932 15 1 0 -0.008216 -1.912186 1.825830 16 1 0 0.555240 -0.304273 2.297348 17 1 0 1.719424 -1.562528 1.843800 18 8 0 1.830924 0.157741 0.076375 19 8 0 1.972800 0.657577 -1.245870 20 1 0 1.461534 1.478576 -1.193888 21 8 0 -0.746502 1.250847 0.691242 22 8 0 0.135048 2.288309 0.256661 23 1 0 0.896899 2.138622 0.830687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5885164 1.1010560 0.8762986 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.6111783064 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5953172209 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002083 0.001314 -0.001516 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159067869 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011986 -0.000036768 0.000083336 2 6 0.000087751 -0.000066165 -0.000090357 3 1 0.000119779 0.000056955 -0.000035318 4 1 -0.000094351 -0.000004046 -0.000038733 5 6 -0.000117512 0.000231506 -0.000069112 6 6 0.000125113 -0.000421117 -0.000127227 7 1 0.000015773 -0.000021535 0.000155538 8 6 -0.000093445 0.000126401 0.000247284 9 1 0.000035728 -0.000043288 -0.000268293 10 6 -0.000148916 0.000025700 0.000065890 11 1 -0.000007136 -0.000050422 0.000065852 12 1 0.000082285 -0.000046977 -0.000110145 13 1 0.000069647 0.000083932 0.000023231 14 6 0.000024733 -0.000009766 0.000152323 15 1 0.000097593 0.000061129 0.000007177 16 1 0.000014812 -0.000104526 -0.000041851 17 1 -0.000082246 0.000035278 -0.000021990 18 8 -0.000036243 -0.000250430 0.000198358 19 8 0.000033778 0.000261042 -0.000269797 20 1 0.000076776 -0.000312372 0.000018847 21 8 -0.000440730 -0.000144838 0.000103977 22 8 0.000448390 0.000571660 0.000187516 23 1 -0.000223563 0.000058646 -0.000236509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571660 RMS 0.000165903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665598 RMS 0.000141681 Search for a local minimum. Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.53D-05 DEPred=-1.08D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 2.6042D-01 2.3247D-01 Trust test= 1.41D+00 RLast= 7.75D-02 DXMaxT set to 2.32D-01 ITU= 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00086 0.00344 0.00399 0.00490 0.00882 Eigenvalues --- 0.00915 0.00992 0.01688 0.02431 0.04112 Eigenvalues --- 0.04497 0.05044 0.05549 0.05571 0.05713 Eigenvalues --- 0.05716 0.05970 0.06994 0.07141 0.07295 Eigenvalues --- 0.07945 0.09487 0.15601 0.15818 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.16018 0.16087 0.16498 0.16975 0.17233 Eigenvalues --- 0.18383 0.19880 0.21758 0.23927 0.27320 Eigenvalues --- 0.29159 0.29292 0.30889 0.33347 0.33427 Eigenvalues --- 0.33924 0.33993 0.34042 0.34161 0.34230 Eigenvalues --- 0.34264 0.34327 0.34351 0.34438 0.35044 Eigenvalues --- 0.35207 0.35882 0.38285 0.38703 0.43522 Eigenvalues --- 0.48952 0.52567 0.69536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.65098355D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10407 -0.81289 -0.38153 0.00632 0.08403 Iteration 1 RMS(Cart)= 0.02591643 RMS(Int)= 0.00041709 Iteration 2 RMS(Cart)= 0.00062064 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 -0.00009 0.00017 0.00003 0.00020 2.05692 R2 2.05916 -0.00013 0.00010 -0.00014 -0.00005 2.05911 R3 2.05883 -0.00009 0.00013 0.00000 0.00013 2.05897 R4 2.87503 0.00010 -0.00061 0.00045 -0.00016 2.87487 R5 2.91508 0.00017 0.00033 0.00003 0.00036 2.91544 R6 2.87530 0.00010 -0.00072 0.00031 -0.00041 2.87489 R7 2.72345 -0.00012 0.00087 0.00024 0.00112 2.72456 R8 2.06938 -0.00015 0.00067 0.00034 0.00101 2.07040 R9 2.80529 0.00000 0.00027 0.00007 0.00034 2.80563 R10 2.72227 0.00044 -0.00196 0.00026 -0.00170 2.72057 R11 2.04344 -0.00014 -0.00009 -0.00028 -0.00036 2.04307 R12 2.79950 -0.00001 -0.00007 0.00032 0.00025 2.79975 R13 2.06343 -0.00008 0.00046 0.00027 0.00073 2.06416 R14 2.07315 -0.00013 0.00004 -0.00022 -0.00018 2.07297 R15 2.05952 -0.00011 -0.00007 -0.00018 -0.00025 2.05927 R16 2.05681 -0.00011 0.00009 -0.00002 0.00007 2.05688 R17 2.05721 -0.00011 0.00017 -0.00001 0.00016 2.05737 R18 2.05786 -0.00009 0.00011 -0.00001 0.00010 2.05796 R19 2.68467 0.00023 -0.00042 0.00106 0.00065 2.68532 R20 1.83034 -0.00031 0.00047 0.00012 0.00059 1.83093 R21 2.70060 0.00061 -0.00165 0.00150 -0.00015 2.70045 R22 1.82467 -0.00033 0.00042 0.00010 0.00052 1.82519 A1 1.89558 -0.00002 -0.00006 -0.00017 -0.00024 1.89535 A2 1.89378 -0.00003 -0.00009 -0.00035 -0.00045 1.89333 A3 1.93553 0.00000 0.00041 0.00043 0.00084 1.93637 A4 1.89823 -0.00006 0.00015 -0.00046 -0.00031 1.89792 A5 1.92895 0.00004 0.00029 0.00060 0.00090 1.92984 A6 1.91101 0.00006 -0.00071 -0.00007 -0.00078 1.91024 A7 1.92871 0.00003 0.00046 0.00109 0.00155 1.93027 A8 1.95197 0.00005 0.00022 0.00083 0.00105 1.95302 A9 1.92303 -0.00015 0.00015 -0.00089 -0.00074 1.92229 A10 1.96159 -0.00007 -0.00028 0.00034 0.00006 1.96165 A11 1.91368 0.00016 -0.00051 -0.00095 -0.00146 1.91222 A12 1.77955 -0.00002 -0.00010 -0.00065 -0.00075 1.77881 A13 1.89781 -0.00002 -0.00077 -0.00021 -0.00099 1.89682 A14 1.99485 -0.00002 0.00011 0.00120 0.00132 1.99617 A15 1.95971 0.00036 -0.00075 0.00016 -0.00059 1.95912 A16 1.90056 0.00002 -0.00126 -0.00051 -0.00177 1.89879 A17 1.86728 -0.00008 0.00013 -0.00092 -0.00079 1.86649 A18 1.83863 -0.00028 0.00256 0.00013 0.00270 1.84132 A19 2.08169 0.00005 0.00201 0.00177 0.00373 2.08542 A20 2.10385 -0.00005 -0.00182 -0.00105 -0.00292 2.10093 A21 2.07818 0.00001 0.00103 0.00117 0.00215 2.08033 A22 1.94505 -0.00002 -0.00060 -0.00048 -0.00108 1.94396 A23 1.93759 0.00001 0.00033 0.00040 0.00073 1.93833 A24 1.94797 0.00001 0.00012 0.00010 0.00022 1.94820 A25 1.85969 -0.00001 -0.00085 -0.00086 -0.00172 1.85797 A26 1.89826 0.00000 0.00003 -0.00006 -0.00003 1.89823 A27 1.87154 0.00001 0.00098 0.00090 0.00188 1.87342 A28 1.92946 0.00004 0.00045 0.00016 0.00061 1.93006 A29 1.93879 0.00004 -0.00081 -0.00003 -0.00084 1.93795 A30 1.90954 -0.00002 0.00078 0.00034 0.00112 1.91067 A31 1.89524 -0.00003 -0.00082 -0.00048 -0.00130 1.89394 A32 1.88686 -0.00002 0.00046 0.00017 0.00062 1.88748 A33 1.90301 -0.00001 -0.00005 -0.00015 -0.00020 1.90281 A34 1.93140 -0.00005 0.00097 -0.00128 -0.00031 1.93109 A35 1.76762 -0.00012 0.00123 -0.00184 -0.00061 1.76701 A36 1.91937 0.00067 -0.00010 -0.00031 -0.00042 1.91895 A37 1.76541 0.00007 0.00132 -0.00157 -0.00025 1.76516 D1 0.98756 0.00006 -0.00906 -0.00427 -0.01332 0.97423 D2 -3.09619 0.00002 -0.00890 -0.00236 -0.01126 -3.10746 D3 -1.12999 -0.00006 -0.00881 -0.00320 -0.01202 -1.14201 D4 -1.11568 0.00005 -0.00944 -0.00473 -0.01418 -1.12985 D5 1.08376 0.00002 -0.00929 -0.00283 -0.01211 1.07164 D6 3.04996 -0.00006 -0.00920 -0.00367 -0.01287 3.03709 D7 3.07683 0.00006 -0.00936 -0.00449 -0.01385 3.06298 D8 -1.00692 0.00002 -0.00921 -0.00258 -0.01179 -1.01871 D9 0.95928 -0.00006 -0.00912 -0.00342 -0.01255 0.94674 D10 -1.03705 0.00004 0.00118 -0.00178 -0.00060 -1.03765 D11 1.09034 0.00004 -0.00094 -0.00178 -0.00272 1.08761 D12 -3.09986 -0.00007 0.00196 -0.00060 0.00136 -3.09850 D13 3.05211 0.00000 0.00074 -0.00398 -0.00324 3.04887 D14 -1.10369 0.00000 -0.00138 -0.00398 -0.00536 -1.10905 D15 0.98930 -0.00011 0.00153 -0.00280 -0.00127 0.98803 D16 1.08602 -0.00003 0.00133 -0.00281 -0.00149 1.08454 D17 -3.06977 -0.00003 -0.00079 -0.00281 -0.00361 -3.07338 D18 -0.97678 -0.00014 0.00211 -0.00163 0.00048 -0.97630 D19 -0.96157 -0.00005 -0.01193 -0.00699 -0.01892 -0.98049 D20 -3.06686 -0.00006 -0.01067 -0.00646 -0.01713 -3.08399 D21 1.11448 -0.00006 -0.01060 -0.00648 -0.01708 1.09740 D22 1.21975 -0.00003 -0.01135 -0.00463 -0.01598 1.20377 D23 -0.88553 -0.00004 -0.01009 -0.00410 -0.01419 -0.89973 D24 -2.98738 -0.00004 -0.01003 -0.00412 -0.01415 -3.00153 D25 -3.01580 0.00012 -0.01214 -0.00596 -0.01810 -3.03390 D26 1.16210 0.00010 -0.01088 -0.00543 -0.01631 1.14578 D27 -0.93975 0.00010 -0.01082 -0.00545 -0.01626 -0.95602 D28 1.04506 -0.00010 -0.00251 -0.00297 -0.00548 1.03958 D29 -1.08143 -0.00014 -0.00285 -0.00313 -0.00598 -1.08740 D30 3.11994 -0.00012 -0.00225 -0.00275 -0.00500 3.11494 D31 0.48019 0.00000 -0.03199 -0.03344 -0.06544 0.41476 D32 -2.87406 0.00004 -0.02539 -0.02315 -0.04853 -2.92259 D33 2.60607 -0.00002 -0.03384 -0.03328 -0.06713 2.53894 D34 -0.74818 0.00002 -0.02724 -0.02299 -0.05023 -0.79841 D35 -1.67933 -0.00024 -0.03298 -0.03451 -0.06749 -1.74682 D36 1.24961 -0.00020 -0.02638 -0.02422 -0.05059 1.19902 D37 1.33799 0.00016 0.00141 0.00179 0.00319 1.34118 D38 -0.74279 0.00002 0.00270 0.00255 0.00525 -0.73754 D39 -2.76356 0.00016 0.00286 0.00348 0.00635 -2.75721 D40 0.65752 0.00000 0.01083 0.00770 0.01854 0.67606 D41 -1.41254 0.00003 0.01208 0.00884 0.02092 -1.39161 D42 2.78371 -0.00001 0.01053 0.00736 0.01789 2.80161 D43 -2.69631 0.00004 0.01754 0.01804 0.03559 -2.66072 D44 1.51682 0.00007 0.01879 0.01918 0.03797 1.55479 D45 -0.57012 0.00004 0.01724 0.01770 0.03494 -0.53518 D46 1.58696 -0.00015 0.00120 0.00153 0.00274 1.58969 D47 -1.65284 0.00007 -0.00104 0.01074 0.00970 -1.64314 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.132296 0.001800 NO RMS Displacement 0.025891 0.001200 NO Predicted change in Energy=-1.527932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.828361 -1.540320 -1.826804 2 6 0 0.826378 -1.885991 -0.794678 3 1 0 0.011171 -2.597855 -0.668218 4 1 0 1.769480 -2.395411 -0.599266 5 6 0 0.671638 -0.719291 0.169310 6 6 0 -0.601282 0.089078 -0.156890 7 1 0 -0.525171 0.464402 -1.183384 8 6 0 -1.865515 -0.677299 -0.020356 9 1 0 -1.896112 -1.542319 0.627473 10 6 0 -3.133680 -0.132557 -0.558912 11 1 0 -2.976008 0.373136 -1.514187 12 1 0 -3.562119 0.614160 0.120938 13 1 0 -3.880676 -0.914162 -0.695216 14 6 0 0.713989 -1.173048 1.620774 15 1 0 -0.046823 -1.928619 1.807874 16 1 0 0.544251 -0.336700 2.296802 17 1 0 1.687413 -1.611413 1.835847 18 8 0 1.824181 0.143609 0.093365 19 8 0 1.982666 0.653061 -1.223682 20 1 0 1.474287 1.476128 -1.170287 21 8 0 -0.752621 1.236587 0.699233 22 8 0 0.134049 2.276614 0.281804 23 1 0 0.896006 2.112235 0.852125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088474 0.000000 3 H 1.768757 1.089635 0.000000 4 H 1.767409 1.089558 1.771268 0.000000 5 C 2.164052 1.521318 2.160249 2.146007 0.000000 6 C 2.736317 2.519105 2.802886 3.462498 1.542787 7 H 2.502988 2.739002 3.151267 3.712836 2.159459 8 C 3.356341 3.050706 2.762285 4.062049 2.544579 9 H 3.666910 3.090724 2.535883 3.958436 2.735073 10 C 4.391709 4.337301 3.997466 5.400289 3.918546 11 H 4.269926 4.481015 4.297173 5.569703 4.163278 12 H 5.264199 5.133032 4.869108 6.164589 4.439046 13 H 4.883400 4.807360 4.240522 5.841881 4.637774 14 C 3.468971 2.520978 2.786309 2.745326 1.521328 15 H 3.758671 2.745464 2.565594 3.051422 2.159526 16 H 4.305060 3.469459 3.766741 3.758548 2.165370 17 H 3.762716 2.781445 3.170677 2.559523 2.145933 18 O 2.741226 2.429713 3.373816 2.632366 1.441776 19 O 2.550902 2.822735 3.842368 3.119058 2.354266 20 H 3.153917 3.444519 4.357765 3.924540 2.694184 21 O 4.073276 3.804669 4.142011 4.608525 2.476851 22 O 4.415573 4.354930 4.967705 5.027796 3.045834 23 H 4.530165 4.324653 5.027855 4.815430 2.921321 6 7 8 9 10 6 C 0.000000 7 H 1.095606 0.000000 8 C 1.484676 2.110127 0.000000 9 H 2.225594 3.030778 1.081147 0.000000 10 C 2.573671 2.747843 1.481562 2.219575 0.000000 11 H 2.749959 2.474745 2.137320 3.069504 1.092307 12 H 3.019844 3.308585 2.136889 2.771743 1.096970 13 H 3.471414 3.660350 2.138320 2.466289 1.089721 14 C 2.546171 3.475639 3.097244 2.817026 4.542929 15 H 2.870335 3.860440 2.866334 2.227654 4.284414 16 H 2.741192 3.727885 3.360387 3.193046 4.660896 17 H 3.478619 4.280222 4.115989 3.782406 5.582546 18 O 2.438948 2.693038 3.781624 4.119247 5.008204 19 O 2.851825 2.515246 4.245745 4.826115 5.218822 20 H 2.694228 2.240891 4.136891 4.868526 4.918841 21 O 1.439662 2.047499 2.327940 3.005834 3.021080 22 O 2.349144 2.421871 3.579827 4.338812 4.145957 23 H 2.711668 2.979664 4.021035 4.604580 4.823742 11 12 13 14 15 11 H 0.000000 12 H 1.753640 0.000000 13 H 1.773774 1.761635 0.000000 14 C 5.082789 4.871213 5.151871 0.000000 15 H 4.991422 4.654974 4.689671 1.088453 0.000000 16 H 5.236385 4.743499 5.372673 1.088715 1.767095 17 H 6.075250 5.954131 6.155977 1.089025 1.763229 18 O 5.067417 5.406884 5.855436 2.301975 3.276328 19 O 4.975058 5.705625 6.092147 3.610421 4.469254 20 H 4.597824 5.270259 5.883435 3.922525 4.772371 21 O 3.253956 2.935152 4.044124 2.967578 3.427210 22 O 4.064636 4.056018 5.220502 3.745575 4.477230 23 H 4.859670 4.759594 5.862597 3.378910 4.258038 16 17 18 19 20 16 H 0.000000 17 H 1.773187 0.000000 18 O 2.593077 2.476903 0.000000 19 O 3.929691 3.817818 1.421011 0.000000 20 H 4.021445 4.314530 1.869452 0.968885 0.000000 21 O 2.590238 3.918771 2.863841 3.394098 2.917466 22 O 3.325341 4.465954 2.727960 2.884406 2.132038 23 H 2.864979 3.931869 2.304933 2.760252 2.197542 21 22 23 21 O 0.000000 22 O 1.429016 0.000000 23 H 1.872994 0.965849 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.862440 -1.536103 -1.816836 2 6 0 0.866273 -1.873169 -0.781874 3 1 0 0.063853 -2.598392 -0.649660 4 1 0 1.818247 -2.364038 -0.582052 5 6 0 0.690411 -0.701449 0.172354 6 6 0 -0.596617 0.081340 -0.160799 7 1 0 -0.526864 0.449423 -1.190363 8 6 0 -1.847023 -0.706313 -0.018146 9 1 0 -1.862402 -1.566331 0.636844 10 6 0 -3.124520 -0.188779 -0.561456 11 1 0 -2.975569 0.311694 -1.520870 12 1 0 -3.566446 0.555795 0.112082 13 1 0 -3.857406 -0.984696 -0.691404 14 6 0 0.740355 -1.142305 1.627548 15 1 0 -0.006919 -1.909753 1.820774 16 1 0 0.555491 -0.303533 2.296568 17 1 0 1.721372 -1.561430 1.846445 18 8 0 1.827401 0.181219 0.089464 19 8 0 1.977221 0.682461 -1.231741 20 1 0 1.454220 1.496740 -1.185287 21 8 0 -0.768699 1.233038 0.685728 22 8 0 0.099417 2.285217 0.259841 23 1 0 0.863991 2.139204 0.831656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5947781 1.1003521 0.8749827 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.6856109059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.6697407384 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002432 0.001706 -0.005391 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159087396 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012508 -0.000031081 0.000174404 2 6 0.000042291 -0.000162689 -0.000117270 3 1 0.000148295 0.000085044 -0.000040181 4 1 -0.000160075 -0.000007769 -0.000022450 5 6 0.000001239 0.000503066 -0.000192670 6 6 0.000259912 -0.000837193 -0.000353025 7 1 0.000033413 0.000033695 0.000208124 8 6 -0.000077463 0.000290274 0.000332139 9 1 0.000084982 0.000038954 -0.000205397 10 6 -0.000161632 0.000013434 -0.000000356 11 1 -0.000010460 -0.000069809 0.000130927 12 1 0.000082842 -0.000120821 -0.000136450 13 1 0.000104968 0.000107875 0.000016672 14 6 -0.000050551 -0.000017258 0.000308170 15 1 0.000100065 0.000055022 -0.000054299 16 1 0.000008006 -0.000150315 -0.000087595 17 1 -0.000108432 0.000065745 -0.000068575 18 8 -0.000105307 -0.000356467 0.000005119 19 8 -0.000211822 0.000601602 0.000013967 20 1 0.000257719 -0.000600205 -0.000145714 21 8 -0.000392595 0.000062399 0.000188032 22 8 0.000505599 0.000402888 0.000311005 23 1 -0.000363500 0.000093610 -0.000264577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837193 RMS 0.000234654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745805 RMS 0.000166306 Search for a local minimum. Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -1.95D-05 DEPred=-1.53D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 3.9096D-01 5.2072D-01 Trust test= 1.28D+00 RLast= 1.74D-01 DXMaxT set to 3.91D-01 ITU= 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00074 0.00344 0.00394 0.00482 0.00881 Eigenvalues --- 0.00923 0.00985 0.01670 0.02401 0.04080 Eigenvalues --- 0.04578 0.05090 0.05549 0.05562 0.05710 Eigenvalues --- 0.05720 0.06000 0.06989 0.07142 0.07296 Eigenvalues --- 0.08002 0.09377 0.15622 0.15792 0.15978 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16075 0.16121 0.16339 0.17000 0.17369 Eigenvalues --- 0.18356 0.19634 0.21883 0.24037 0.27601 Eigenvalues --- 0.29274 0.29544 0.30907 0.33363 0.33429 Eigenvalues --- 0.33958 0.34024 0.34042 0.34162 0.34254 Eigenvalues --- 0.34266 0.34334 0.34395 0.34440 0.35123 Eigenvalues --- 0.35171 0.36419 0.38485 0.39779 0.43726 Eigenvalues --- 0.49249 0.52774 0.64697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.21388740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34850 -0.70223 0.07203 0.27119 0.01052 Iteration 1 RMS(Cart)= 0.00804774 RMS(Int)= 0.00004719 Iteration 2 RMS(Cart)= 0.00005552 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 -0.00018 -0.00002 -0.00032 -0.00035 2.05657 R2 2.05911 -0.00017 -0.00011 -0.00021 -0.00032 2.05880 R3 2.05897 -0.00014 -0.00003 -0.00020 -0.00023 2.05873 R4 2.87487 0.00009 0.00030 -0.00012 0.00018 2.87505 R5 2.91544 -0.00009 0.00015 -0.00087 -0.00072 2.91473 R6 2.87489 0.00011 0.00024 -0.00008 0.00016 2.87505 R7 2.72456 -0.00025 0.00007 -0.00008 -0.00001 2.72455 R8 2.07040 -0.00018 0.00000 0.00005 0.00004 2.07044 R9 2.80563 -0.00014 0.00010 -0.00052 -0.00041 2.80522 R10 2.72057 0.00061 0.00027 0.00042 0.00069 2.72126 R11 2.04307 -0.00016 -0.00012 -0.00024 -0.00036 2.04271 R12 2.79975 -0.00004 0.00013 -0.00010 0.00003 2.79977 R13 2.06416 -0.00015 0.00003 -0.00009 -0.00006 2.06410 R14 2.07297 -0.00020 -0.00011 -0.00038 -0.00049 2.07248 R15 2.05927 -0.00015 -0.00009 -0.00027 -0.00035 2.05892 R16 2.05688 -0.00012 -0.00005 -0.00007 -0.00012 2.05676 R17 2.05737 -0.00017 -0.00006 -0.00024 -0.00029 2.05708 R18 2.05796 -0.00014 -0.00003 -0.00019 -0.00023 2.05773 R19 2.68532 0.00013 0.00037 0.00022 0.00059 2.68591 R20 1.83093 -0.00065 -0.00008 -0.00068 -0.00076 1.83017 R21 2.70045 0.00044 0.00068 0.00013 0.00081 2.70126 R22 1.82519 -0.00046 -0.00005 -0.00034 -0.00040 1.82479 A1 1.89535 0.00000 -0.00009 0.00009 0.00000 1.89535 A2 1.89333 0.00000 -0.00014 0.00018 0.00004 1.89336 A3 1.93637 -0.00005 0.00012 -0.00012 0.00000 1.93637 A4 1.89792 -0.00007 -0.00022 -0.00029 -0.00051 1.89740 A5 1.92984 0.00004 0.00022 0.00024 0.00046 1.93031 A6 1.91024 0.00007 0.00009 -0.00010 -0.00001 1.91023 A7 1.93027 0.00007 0.00043 0.00000 0.00042 1.93069 A8 1.95302 -0.00001 0.00019 -0.00067 -0.00047 1.95255 A9 1.92229 -0.00013 -0.00047 0.00052 0.00005 1.92234 A10 1.96165 -0.00012 0.00006 -0.00089 -0.00083 1.96082 A11 1.91222 0.00012 -0.00004 0.00048 0.00044 1.91266 A12 1.77881 0.00007 -0.00026 0.00067 0.00041 1.77922 A13 1.89682 -0.00004 -0.00006 0.00035 0.00030 1.89711 A14 1.99617 -0.00007 0.00047 -0.00053 -0.00006 1.99611 A15 1.95912 0.00040 0.00025 0.00033 0.00058 1.95970 A16 1.89879 0.00011 -0.00020 0.00071 0.00051 1.89930 A17 1.86649 -0.00006 -0.00052 -0.00004 -0.00056 1.86593 A18 1.84132 -0.00034 -0.00002 -0.00079 -0.00081 1.84052 A19 2.08542 -0.00010 0.00049 0.00022 0.00069 2.08611 A20 2.10093 0.00011 -0.00025 0.00024 -0.00002 2.10091 A21 2.08033 0.00000 0.00030 0.00091 0.00119 2.08152 A22 1.94396 -0.00002 -0.00015 -0.00029 -0.00044 1.94352 A23 1.93833 0.00002 0.00013 0.00026 0.00038 1.93871 A24 1.94820 0.00000 0.00008 -0.00009 -0.00001 1.94819 A25 1.85797 0.00000 -0.00026 -0.00029 -0.00056 1.85741 A26 1.89823 0.00000 -0.00003 0.00001 -0.00003 1.89821 A27 1.87342 0.00000 0.00023 0.00043 0.00066 1.87408 A28 1.93006 -0.00004 0.00009 -0.00039 -0.00030 1.92977 A29 1.93795 0.00006 0.00011 -0.00001 0.00009 1.93804 A30 1.91067 -0.00007 0.00004 -0.00014 -0.00010 1.91057 A31 1.89394 0.00000 -0.00015 -0.00005 -0.00020 1.89374 A32 1.88748 0.00003 -0.00003 0.00034 0.00031 1.88779 A33 1.90281 0.00001 -0.00007 0.00027 0.00020 1.90301 A34 1.93109 -0.00005 -0.00007 0.00037 0.00030 1.93139 A35 1.76701 0.00014 -0.00033 0.00126 0.00093 1.76794 A36 1.91895 0.00075 0.00031 0.00036 0.00067 1.91963 A37 1.76516 0.00002 -0.00004 -0.00036 -0.00039 1.76477 D1 0.97423 0.00008 -0.00069 0.00124 0.00054 0.97478 D2 -3.10746 -0.00003 -0.00013 -0.00044 -0.00058 -3.10803 D3 -1.14201 -0.00003 -0.00061 0.00030 -0.00031 -1.14232 D4 -1.12985 0.00008 -0.00081 0.00104 0.00023 -1.12962 D5 1.07164 -0.00003 -0.00025 -0.00064 -0.00089 1.07075 D6 3.03709 -0.00002 -0.00073 0.00011 -0.00063 3.03647 D7 3.06298 0.00010 -0.00073 0.00132 0.00058 3.06356 D8 -1.01871 -0.00001 -0.00017 -0.00036 -0.00054 -1.01925 D9 0.94674 -0.00001 -0.00066 0.00038 -0.00027 0.94646 D10 -1.03765 -0.00002 0.00041 -0.00147 -0.00107 -1.03872 D11 1.08761 0.00004 0.00043 -0.00066 -0.00023 1.08738 D12 -3.09850 -0.00016 0.00094 -0.00185 -0.00091 -3.09940 D13 3.04887 0.00002 -0.00023 0.00009 -0.00014 3.04873 D14 -1.10905 0.00009 -0.00021 0.00090 0.00069 -1.10836 D15 0.98803 -0.00012 0.00030 -0.00028 0.00002 0.98804 D16 1.08454 -0.00006 0.00007 -0.00052 -0.00045 1.08409 D17 -3.07338 0.00000 0.00009 0.00030 0.00039 -3.07299 D18 -0.97630 -0.00021 0.00060 -0.00089 -0.00029 -0.97659 D19 -0.98049 -0.00001 -0.00157 -0.00015 -0.00172 -0.98220 D20 -3.08399 -0.00003 -0.00151 0.00018 -0.00133 -3.08532 D21 1.09740 -0.00004 -0.00152 -0.00006 -0.00158 1.09582 D22 1.20377 -0.00001 -0.00080 -0.00137 -0.00217 1.20160 D23 -0.89973 -0.00003 -0.00074 -0.00105 -0.00178 -0.90151 D24 -3.00153 -0.00004 -0.00075 -0.00128 -0.00203 -3.00356 D25 -3.03390 0.00011 -0.00096 -0.00083 -0.00179 -3.03569 D26 1.14578 0.00009 -0.00090 -0.00050 -0.00140 1.14438 D27 -0.95602 0.00008 -0.00091 -0.00074 -0.00165 -0.95767 D28 1.03958 -0.00008 -0.00259 0.00277 0.00018 1.03976 D29 -1.08740 -0.00016 -0.00279 0.00213 -0.00066 -1.08807 D30 3.11494 -0.00011 -0.00271 0.00259 -0.00012 3.11481 D31 0.41476 0.00001 -0.00960 -0.01518 -0.02478 0.38997 D32 -2.92259 0.00008 -0.00637 -0.00698 -0.01335 -2.93595 D33 2.53894 0.00000 -0.00950 -0.01456 -0.02406 2.51488 D34 -0.79841 0.00007 -0.00627 -0.00636 -0.01264 -0.81105 D35 -1.74682 -0.00019 -0.01021 -0.01468 -0.02489 -1.77170 D36 1.19902 -0.00012 -0.00698 -0.00648 -0.01346 1.18556 D37 1.34118 0.00012 0.00105 0.00199 0.00304 1.34422 D38 -0.73754 -0.00002 0.00131 0.00140 0.00271 -0.73483 D39 -2.75721 0.00004 0.00178 0.00098 0.00276 -2.75445 D40 0.67606 -0.00002 0.00197 0.00050 0.00247 0.67853 D41 -1.39161 -0.00001 0.00231 0.00090 0.00321 -1.38841 D42 2.80161 -0.00003 0.00188 0.00024 0.00212 2.80373 D43 -2.66072 0.00003 0.00521 0.00860 0.01382 -2.64691 D44 1.55479 0.00004 0.00555 0.00900 0.01455 1.56934 D45 -0.53518 0.00002 0.00512 0.00834 0.01346 -0.52171 D46 1.58969 -0.00022 -0.00094 -0.00302 -0.00396 1.58573 D47 -1.64314 -0.00003 0.00423 -0.00753 -0.00329 -1.64643 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.042342 0.001800 NO RMS Displacement 0.008050 0.001200 NO Predicted change in Energy=-4.624319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.834173 -1.543559 -1.825458 2 6 0 0.829875 -1.887717 -0.793028 3 1 0 0.015176 -2.600103 -0.667678 4 1 0 1.772608 -2.396400 -0.594632 5 6 0 0.672305 -0.719656 0.169002 6 6 0 -0.600160 0.087440 -0.160317 7 1 0 -0.522274 0.462601 -1.186763 8 6 0 -1.863971 -0.679484 -0.025315 9 1 0 -1.889700 -1.557221 0.605067 10 6 0 -3.134508 -0.128473 -0.551803 11 1 0 -2.981300 0.384692 -1.503777 12 1 0 -3.557592 0.613694 0.135919 13 1 0 -3.883240 -0.907758 -0.690352 14 6 0 0.710667 -1.172156 1.621056 15 1 0 -0.051790 -1.926309 1.806811 16 1 0 0.540346 -0.335170 2.295898 17 1 0 1.682892 -1.611636 1.838652 18 8 0 1.824804 0.143458 0.094948 19 8 0 1.986893 0.651685 -1.222468 20 1 0 1.475526 1.472690 -1.173318 21 8 0 -0.754954 1.235750 0.694728 22 8 0 0.128675 2.278754 0.276811 23 1 0 0.889413 2.118902 0.849683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088290 0.000000 3 H 1.768473 1.089468 0.000000 4 H 1.767182 1.089434 1.770706 0.000000 5 C 2.163999 1.521413 2.160540 2.145991 0.000000 6 C 2.736816 2.519239 2.803380 3.462386 1.542408 7 H 2.504507 2.739951 3.152532 3.713623 2.159364 8 C 3.356653 3.050576 2.762716 4.061604 2.544026 9 H 3.650633 3.075708 2.517148 3.944109 2.730483 10 C 4.401714 4.343899 4.005357 5.406026 3.919296 11 H 4.287128 4.493780 4.311256 5.582174 4.167326 12 H 5.271464 5.135160 4.872261 6.164852 4.435194 13 H 4.893536 4.815009 4.249964 5.849260 4.639705 14 C 3.468668 2.520722 2.785865 2.745135 1.521410 15 H 3.758298 2.745539 2.565459 3.052269 2.159339 16 H 4.304894 3.469249 3.766763 3.757965 2.165393 17 H 3.761736 2.780215 3.168601 2.558276 2.145844 18 O 2.741411 2.429826 3.373941 2.632323 1.441771 19 O 2.551755 2.823415 3.843121 3.119442 2.354763 20 H 3.151884 3.442938 4.356138 3.923391 2.693208 21 O 4.074459 3.805409 4.142827 4.609070 2.477310 22 O 4.418975 4.358408 4.970733 5.031799 3.049200 23 H 4.535752 4.330708 5.033456 4.822243 2.927093 6 7 8 9 10 6 C 0.000000 7 H 1.095630 0.000000 8 C 1.484458 2.110325 0.000000 9 H 2.225676 3.026580 1.080956 0.000000 10 C 2.573480 2.752509 1.481576 2.220183 0.000000 11 H 2.750105 2.480600 2.136995 3.067546 1.092276 12 H 3.018461 3.314434 2.136974 2.777559 1.096710 13 H 3.471307 3.663386 2.138184 2.464572 1.089533 14 C 2.545219 3.475115 3.095485 2.818230 4.538277 15 H 2.868011 3.858722 2.862736 2.226730 4.277665 16 H 2.740866 3.727537 3.359661 3.202724 4.653673 17 H 3.477795 4.279995 4.113820 3.779961 5.578654 18 O 2.439005 2.693216 3.781369 4.117046 5.008693 19 O 2.852960 2.516535 4.246685 4.821527 5.223713 20 H 2.693244 2.238675 4.135457 4.864952 4.919595 21 O 1.440027 2.047415 2.327337 3.016019 3.012842 22 O 2.350349 2.421610 3.579538 4.346987 4.138804 23 H 2.713994 2.980487 4.022152 4.614887 4.817343 11 12 13 14 15 11 H 0.000000 12 H 1.753042 0.000000 13 H 1.773579 1.761700 0.000000 14 C 5.081239 4.859314 5.149417 0.000000 15 H 4.988261 4.640489 4.685432 1.088390 0.000000 16 H 5.230462 4.728526 5.367836 1.088561 1.766792 17 H 6.075512 5.942564 6.154115 1.088904 1.763280 18 O 5.070775 5.403053 5.856920 2.302422 3.276586 19 O 4.983309 5.708588 6.097005 3.611202 4.469767 20 H 4.599592 5.271077 5.883550 3.922850 4.771484 21 O 3.242583 2.924722 4.037232 2.967177 3.424877 22 O 4.053383 4.047325 5.213897 3.748932 4.478396 23 H 4.850637 4.748785 5.857525 3.384971 4.262123 16 17 18 19 20 16 H 0.000000 17 H 1.773090 0.000000 18 O 2.592894 2.478104 0.000000 19 O 3.930049 3.819096 1.421321 0.000000 20 H 4.022236 4.316021 1.870121 0.968484 0.000000 21 O 2.590239 3.919089 2.864958 3.396247 2.919037 22 O 3.328482 4.471026 2.733024 2.889320 2.136966 23 H 2.869818 3.940125 2.312349 2.766044 2.203101 21 22 23 21 O 0.000000 22 O 1.429445 0.000000 23 H 1.872942 0.965639 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.875610 -1.533256 -1.816418 2 6 0 0.876775 -1.870645 -0.781748 3 1 0 0.076975 -2.599120 -0.652970 4 1 0 1.829626 -2.358134 -0.578532 5 6 0 0.693127 -0.699856 0.172309 6 6 0 -0.595414 0.078200 -0.164310 7 1 0 -0.523669 0.448167 -1.193086 8 6 0 -1.843100 -0.714155 -0.026220 9 1 0 -1.851495 -1.588082 0.609898 10 6 0 -3.124012 -0.193376 -0.558310 11 1 0 -2.979981 0.316629 -1.513409 12 1 0 -3.563725 0.544253 0.123841 13 1 0 -3.856011 -0.989083 -0.692880 14 6 0 0.738503 -1.141912 1.627374 15 1 0 -0.008294 -1.910653 1.816913 16 1 0 0.549533 -0.304271 2.296413 17 1 0 1.719355 -1.559470 1.849379 18 8 0 1.827406 0.186732 0.094357 19 8 0 1.981041 0.689588 -1.226130 20 1 0 1.452496 1.499994 -1.183194 21 8 0 -0.775692 1.228598 0.682898 22 8 0 0.086589 2.287138 0.259486 23 1 0 0.849539 2.147037 0.834584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5954134 1.1003442 0.8741083 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.6108269966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5949519301 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000518 0.000866 -0.001637 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159094923 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015872 0.000005477 0.000053699 2 6 0.000045052 -0.000082099 -0.000078227 3 1 0.000068320 0.000044153 -0.000030210 4 1 -0.000074924 -0.000008547 -0.000005144 5 6 0.000101947 0.000413353 -0.000095153 6 6 0.000148046 -0.000521005 -0.000211379 7 1 0.000009039 0.000052456 0.000130367 8 6 -0.000117943 0.000188136 0.000132496 9 1 0.000024764 0.000043625 -0.000115461 10 6 -0.000054238 -0.000012640 0.000011507 11 1 -0.000001509 -0.000030247 0.000062359 12 1 0.000027608 -0.000057807 -0.000059887 13 1 0.000044421 0.000045976 0.000010065 14 6 0.000011585 -0.000000131 0.000210303 15 1 0.000096026 0.000020891 -0.000033701 16 1 0.000008142 -0.000072309 -0.000042460 17 1 -0.000043936 0.000030436 -0.000025501 18 8 -0.000173796 -0.000203957 -0.000115876 19 8 -0.000120798 0.000142898 0.000090126 20 1 0.000105592 -0.000260151 0.000012335 21 8 -0.000190431 0.000126767 0.000073353 22 8 0.000324545 0.000000259 0.000198197 23 1 -0.000253385 0.000134466 -0.000171808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521005 RMS 0.000135633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343100 RMS 0.000085442 Search for a local minimum. Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 DE= -7.53D-06 DEPred=-4.62D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 6.5751D-01 1.6521D-01 Trust test= 1.63D+00 RLast= 5.51D-02 DXMaxT set to 3.91D-01 ITU= 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00058 0.00334 0.00347 0.00552 0.00880 Eigenvalues --- 0.00910 0.00960 0.01705 0.02575 0.04089 Eigenvalues --- 0.04531 0.05138 0.05556 0.05559 0.05699 Eigenvalues --- 0.05720 0.06230 0.07021 0.07141 0.07296 Eigenvalues --- 0.08026 0.09379 0.15755 0.15849 0.15967 Eigenvalues --- 0.15978 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16016 0.16128 0.16457 0.17050 0.17580 Eigenvalues --- 0.18718 0.19156 0.21756 0.24246 0.27473 Eigenvalues --- 0.29302 0.29995 0.31037 0.33344 0.33441 Eigenvalues --- 0.33960 0.34038 0.34052 0.34168 0.34260 Eigenvalues --- 0.34272 0.34337 0.34420 0.34451 0.35142 Eigenvalues --- 0.35746 0.35911 0.37566 0.38702 0.44985 Eigenvalues --- 0.47170 0.52192 0.54792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.70925423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33685 -0.04966 -0.55497 0.05688 0.21091 Iteration 1 RMS(Cart)= 0.01166238 RMS(Int)= 0.00009953 Iteration 2 RMS(Cart)= 0.00011113 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 -0.00005 -0.00014 -0.00021 -0.00034 2.05623 R2 2.05880 -0.00008 -0.00019 -0.00022 -0.00042 2.05838 R3 2.05873 -0.00006 -0.00010 -0.00020 -0.00031 2.05842 R4 2.87505 0.00007 0.00026 -0.00007 0.00019 2.87524 R5 2.91473 0.00001 -0.00014 -0.00047 -0.00061 2.91412 R6 2.87505 0.00011 0.00020 0.00010 0.00030 2.87535 R7 2.72455 -0.00034 0.00007 -0.00089 -0.00082 2.72374 R8 2.07044 -0.00010 0.00003 -0.00003 0.00000 2.07044 R9 2.80522 -0.00002 -0.00007 -0.00040 -0.00047 2.80475 R10 2.72126 0.00028 0.00039 0.00039 0.00078 2.72204 R11 2.04271 -0.00010 -0.00023 -0.00035 -0.00058 2.04213 R12 2.79977 -0.00004 0.00010 -0.00022 -0.00012 2.79965 R13 2.06410 -0.00007 0.00002 -0.00010 -0.00008 2.06402 R14 2.07248 -0.00009 -0.00026 -0.00037 -0.00063 2.07186 R15 2.05892 -0.00006 -0.00020 -0.00026 -0.00046 2.05846 R16 2.05676 -0.00009 -0.00008 -0.00019 -0.00028 2.05648 R17 2.05708 -0.00008 -0.00014 -0.00025 -0.00039 2.05669 R18 2.05773 -0.00006 -0.00011 -0.00018 -0.00029 2.05744 R19 2.68591 -0.00014 0.00049 -0.00058 -0.00009 2.68582 R20 1.83017 -0.00028 -0.00031 -0.00061 -0.00092 1.82925 R21 2.70126 0.00014 0.00077 -0.00013 0.00064 2.70190 R22 1.82479 -0.00032 -0.00017 -0.00066 -0.00083 1.82396 A1 1.89535 0.00000 -0.00007 0.00011 0.00004 1.89539 A2 1.89336 0.00000 -0.00010 0.00017 0.00006 1.89343 A3 1.93637 -0.00004 0.00011 -0.00025 -0.00014 1.93623 A4 1.89740 -0.00003 -0.00034 -0.00023 -0.00058 1.89683 A5 1.93031 0.00003 0.00034 0.00032 0.00067 1.93097 A6 1.91023 0.00003 0.00004 -0.00011 -0.00007 1.91015 A7 1.93069 -0.00001 0.00049 -0.00021 0.00028 1.93097 A8 1.95255 0.00002 0.00001 -0.00026 -0.00025 1.95229 A9 1.92234 -0.00007 -0.00036 -0.00034 -0.00070 1.92164 A10 1.96082 0.00002 -0.00024 0.00014 -0.00010 1.96072 A11 1.91266 0.00006 0.00012 0.00064 0.00075 1.91341 A12 1.77922 -0.00001 -0.00007 0.00007 0.00000 1.77921 A13 1.89711 -0.00005 0.00005 0.00010 0.00015 1.89727 A14 1.99611 0.00011 0.00035 0.00040 0.00075 1.99686 A15 1.95970 0.00016 0.00037 0.00089 0.00126 1.96095 A16 1.89930 0.00001 -0.00002 0.00034 0.00032 1.89962 A17 1.86593 -0.00004 -0.00058 -0.00092 -0.00150 1.86443 A18 1.84052 -0.00020 -0.00024 -0.00092 -0.00116 1.83935 A19 2.08611 -0.00004 0.00069 0.00033 0.00097 2.08708 A20 2.10091 0.00007 -0.00027 0.00026 -0.00006 2.10086 A21 2.08152 -0.00003 0.00068 0.00070 0.00134 2.08287 A22 1.94352 -0.00002 -0.00029 -0.00033 -0.00062 1.94290 A23 1.93871 0.00002 0.00024 0.00029 0.00053 1.93924 A24 1.94819 0.00000 0.00006 -0.00009 -0.00003 1.94816 A25 1.85741 0.00000 -0.00042 -0.00028 -0.00071 1.85671 A26 1.89821 0.00001 -0.00003 0.00005 0.00002 1.89822 A27 1.87408 0.00000 0.00045 0.00038 0.00082 1.87491 A28 1.92977 -0.00001 -0.00002 -0.00027 -0.00029 1.92948 A29 1.93804 0.00003 0.00008 0.00004 0.00012 1.93817 A30 1.91057 -0.00003 0.00002 -0.00018 -0.00016 1.91041 A31 1.89374 0.00001 -0.00021 0.00012 -0.00009 1.89365 A32 1.88779 0.00000 0.00011 0.00012 0.00023 1.88802 A33 1.90301 0.00000 0.00002 0.00018 0.00020 1.90321 A34 1.93139 -0.00012 0.00004 -0.00037 -0.00033 1.93106 A35 1.76794 -0.00007 0.00003 -0.00034 -0.00031 1.76763 A36 1.91963 0.00021 0.00043 0.00002 0.00045 1.92008 A37 1.76477 0.00010 -0.00020 0.00034 0.00014 1.76491 D1 0.97478 0.00001 -0.00063 0.00241 0.00178 0.97656 D2 -3.10803 0.00004 -0.00056 0.00223 0.00167 -3.10637 D3 -1.14232 -0.00001 -0.00086 0.00197 0.00111 -1.14121 D4 -1.12962 0.00001 -0.00084 0.00222 0.00138 -1.12824 D5 1.07075 0.00004 -0.00078 0.00204 0.00127 1.07202 D6 3.03647 -0.00001 -0.00107 0.00178 0.00071 3.03718 D7 3.06356 0.00001 -0.00066 0.00238 0.00172 3.06528 D8 -1.01925 0.00004 -0.00059 0.00220 0.00161 -1.01764 D9 0.94646 -0.00001 -0.00089 0.00194 0.00105 0.94752 D10 -1.03872 -0.00001 -0.00021 0.00044 0.00023 -1.03850 D11 1.08738 0.00005 0.00003 0.00122 0.00125 1.08863 D12 -3.09940 -0.00001 0.00025 0.00098 0.00123 -3.09818 D13 3.04873 -0.00003 -0.00042 0.00084 0.00042 3.04915 D14 -1.10836 0.00003 -0.00018 0.00163 0.00145 -1.10691 D15 0.98804 -0.00004 0.00004 0.00138 0.00142 0.98947 D16 1.08409 -0.00006 -0.00027 0.00030 0.00004 1.08413 D17 -3.07299 0.00000 -0.00002 0.00109 0.00106 -3.07193 D18 -0.97659 -0.00007 0.00020 0.00084 0.00104 -0.97555 D19 -0.98220 0.00000 -0.00221 0.00183 -0.00038 -0.98258 D20 -3.08532 -0.00002 -0.00198 0.00183 -0.00016 -3.08547 D21 1.09582 -0.00002 -0.00207 0.00170 -0.00038 1.09544 D22 1.20160 0.00001 -0.00173 0.00145 -0.00029 1.20132 D23 -0.90151 -0.00001 -0.00151 0.00145 -0.00006 -0.90157 D24 -3.00356 -0.00001 -0.00160 0.00132 -0.00028 -3.00384 D25 -3.03569 0.00008 -0.00175 0.00230 0.00055 -3.03514 D26 1.14438 0.00005 -0.00153 0.00230 0.00077 1.14515 D27 -0.95767 0.00005 -0.00162 0.00217 0.00055 -0.95712 D28 1.03976 -0.00004 -0.00210 0.00389 0.00178 1.04154 D29 -1.08807 -0.00002 -0.00256 0.00395 0.00140 -1.08667 D30 3.11481 -0.00006 -0.00229 0.00347 0.00118 3.11599 D31 0.38997 0.00001 -0.01719 -0.01529 -0.03248 0.35749 D32 -2.93595 0.00004 -0.01049 -0.00717 -0.01766 -2.95361 D33 2.51488 0.00002 -0.01691 -0.01464 -0.03154 2.48333 D34 -0.81105 0.00006 -0.01020 -0.00652 -0.01672 -0.82777 D35 -1.77170 -0.00012 -0.01771 -0.01600 -0.03370 -1.80541 D36 1.18556 -0.00009 -0.01101 -0.00788 -0.01888 1.16668 D37 1.34422 -0.00003 0.00196 0.00435 0.00631 1.35054 D38 -0.73483 -0.00003 0.00206 0.00431 0.00637 -0.72847 D39 -2.75445 0.00007 0.00246 0.00477 0.00723 -2.74722 D40 0.67853 -0.00002 0.00276 0.00038 0.00314 0.68167 D41 -1.38841 -0.00001 0.00333 0.00076 0.00408 -1.38432 D42 2.80373 -0.00002 0.00256 0.00014 0.00270 2.80643 D43 -2.64691 0.00002 0.00945 0.00844 0.01789 -2.62902 D44 1.56934 0.00002 0.01001 0.00882 0.01883 1.58817 D45 -0.52171 0.00001 0.00925 0.00820 0.01745 -0.50427 D46 1.58573 -0.00007 -0.00119 -0.00107 -0.00226 1.58347 D47 -1.64643 -0.00011 0.00222 -0.02645 -0.02424 -1.67067 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.054286 0.001800 NO RMS Displacement 0.011677 0.001200 NO Predicted change in Energy=-5.143832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.843607 -1.547979 -1.823968 2 6 0 0.834761 -1.891093 -0.791411 3 1 0 0.019958 -2.603541 -0.669057 4 1 0 1.776360 -2.399712 -0.588407 5 6 0 0.673433 -0.721847 0.168713 6 6 0 -0.598338 0.083923 -0.164995 7 1 0 -0.518076 0.457845 -1.191711 8 6 0 -1.862537 -0.682118 -0.031347 9 1 0 -1.883272 -1.575475 0.576340 10 6 0 -3.135401 -0.121859 -0.542035 11 1 0 -2.987461 0.400392 -1.489844 12 1 0 -3.550517 0.615083 0.155562 13 1 0 -3.887331 -0.897286 -0.682963 14 6 0 0.707769 -1.172887 1.621486 15 1 0 -0.054940 -1.927003 1.805490 16 1 0 0.535027 -0.335552 2.294941 17 1 0 1.679433 -1.611701 1.842143 18 8 0 1.825930 0.140739 0.096925 19 8 0 1.990414 0.648551 -1.220302 20 1 0 1.477518 1.468118 -1.172653 21 8 0 -0.756939 1.234772 0.686629 22 8 0 0.120625 2.281257 0.263503 23 1 0 0.873838 2.141396 0.850628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088108 0.000000 3 H 1.768171 1.089246 0.000000 4 H 1.766943 1.089271 1.770027 0.000000 5 C 2.163846 1.521512 2.160939 2.145904 0.000000 6 C 2.737609 2.519298 2.803361 3.462212 1.542086 7 H 2.505445 2.740057 3.151941 3.714032 2.159194 8 C 3.359526 3.052005 2.764476 4.062266 2.544159 9 H 3.632919 3.059095 2.496040 3.927964 2.726092 10 C 4.416975 4.353684 4.016363 5.414439 3.920760 11 H 4.311017 4.510886 4.329188 5.598852 4.172813 12 H 5.282584 5.138904 4.877277 6.165881 4.430497 13 H 4.909895 4.826756 4.263614 5.860343 4.642919 14 C 3.468472 2.520718 2.786834 2.744196 1.521567 15 H 3.758193 2.745315 2.566457 3.050878 2.159159 16 H 4.304720 3.469167 3.767540 3.757041 2.165463 17 H 3.760723 2.779774 3.169185 2.556938 2.145751 18 O 2.739810 2.428971 3.373328 2.631735 1.441339 19 O 2.550358 2.822990 3.842223 3.120419 2.354102 20 H 3.150063 3.441334 4.353906 3.923106 2.691053 21 O 4.075359 3.806461 4.144165 4.610075 2.478419 22 O 4.420779 4.362492 4.974038 5.037725 3.055032 23 H 4.556958 4.354169 5.054996 4.848404 2.950141 6 7 8 9 10 6 C 0.000000 7 H 1.095631 0.000000 8 C 1.484210 2.110340 0.000000 9 H 2.225810 3.020621 1.080648 0.000000 10 C 2.573168 2.758356 1.481511 2.220718 0.000000 11 H 2.750142 2.487980 2.136468 3.064702 1.092233 12 H 3.016661 3.321983 2.137041 2.784834 1.096379 13 H 3.471100 3.667027 2.137918 2.462121 1.089288 14 C 2.544995 3.475063 3.095026 2.822747 4.533811 15 H 2.867388 3.858135 2.862012 2.230959 4.273015 16 H 2.740759 3.727633 3.358577 3.215458 4.643936 17 H 3.477354 4.279759 4.113349 3.781063 5.575533 18 O 2.439038 2.693604 3.781314 4.115022 5.009195 19 O 2.852038 2.515891 4.246119 4.814526 5.227577 20 H 2.690827 2.236830 4.133045 4.859768 4.919830 21 O 1.440441 2.046664 2.326436 3.029567 3.001190 22 O 2.351339 2.418764 3.577913 4.357505 4.126204 23 H 2.726167 2.990471 4.029623 4.635948 4.809972 11 12 13 14 15 11 H 0.000000 12 H 1.752280 0.000000 13 H 1.773356 1.761769 0.000000 14 C 5.080384 4.845489 5.147950 0.000000 15 H 4.987551 4.626393 4.684008 1.088244 0.000000 16 H 5.222464 4.708749 5.361037 1.088352 1.766448 17 H 6.077052 5.929207 6.154301 1.088751 1.763182 18 O 5.074839 5.397650 5.858932 2.302213 3.276038 19 O 4.991340 5.709294 6.101331 3.610897 4.469046 20 H 4.601813 5.270005 5.883582 3.921050 4.769131 21 O 3.226213 2.910347 4.027507 2.969200 3.426583 22 O 4.033866 4.032998 5.202177 3.757654 4.485309 23 H 4.839270 4.731560 5.852711 3.406798 4.280918 16 17 18 19 20 16 H 0.000000 17 H 1.772920 0.000000 18 O 2.593175 2.477558 0.000000 19 O 3.929828 3.818903 1.421273 0.000000 20 H 4.020662 4.314517 1.869533 0.968000 0.000000 21 O 2.592637 3.920910 2.866335 3.395290 2.916193 22 O 3.338587 4.480749 2.741830 2.891975 2.136562 23 H 2.887232 3.964571 2.340337 2.786410 2.216167 21 22 23 21 O 0.000000 22 O 1.429785 0.000000 23 H 1.873045 0.965197 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.897306 -1.523666 -1.818526 2 6 0 0.894503 -1.864426 -0.785156 3 1 0 0.098941 -2.598425 -0.663565 4 1 0 1.848904 -2.346823 -0.577976 5 6 0 0.698480 -0.697697 0.171567 6 6 0 -0.593616 0.072471 -0.168073 7 1 0 -0.520277 0.445978 -1.195458 8 6 0 -1.836988 -0.727267 -0.036448 9 1 0 -1.835406 -1.619403 0.573381 10 6 0 -3.122958 -0.202972 -0.552463 11 1 0 -2.986239 0.320834 -1.501098 12 1 0 -3.560116 0.524100 0.142019 13 1 0 -3.853128 -0.998850 -0.693801 14 6 0 0.740441 -1.144166 1.625552 15 1 0 -0.002112 -1.918256 1.809057 16 1 0 0.542919 -0.310219 2.296394 17 1 0 1.722947 -1.555926 1.850304 18 8 0 1.827378 0.195668 0.101217 19 8 0 1.982195 0.704607 -1.216747 20 1 0 1.447109 1.510068 -1.172715 21 8 0 -0.786070 1.220625 0.680205 22 8 0 0.064121 2.289521 0.257212 23 1 0 0.818988 2.171552 0.847012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5960667 1.1007666 0.8728902 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5228548369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5069804652 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001302 0.000932 -0.003089 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159101222 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016532 0.000039514 -0.000057822 2 6 -0.000053643 -0.000052337 -0.000027781 3 1 -0.000042166 -0.000038929 -0.000026243 4 1 0.000031198 -0.000013557 0.000019279 5 6 0.000317096 0.000330510 0.000082046 6 6 0.000014291 -0.000120045 -0.000074015 7 1 0.000008305 0.000021733 0.000008670 8 6 -0.000067586 0.000031647 -0.000052579 9 1 -0.000015286 -0.000013824 0.000037972 10 6 0.000050675 -0.000024284 0.000004719 11 1 -0.000000843 0.000025178 -0.000030893 12 1 -0.000041735 0.000021618 0.000035691 13 1 -0.000036239 -0.000034379 -0.000004655 14 6 -0.000059275 -0.000007112 0.000030414 15 1 0.000017861 -0.000057716 0.000007752 16 1 0.000008774 0.000045108 0.000014003 17 1 0.000041076 -0.000002211 0.000008827 18 8 -0.000213131 -0.000070160 -0.000084738 19 8 0.000089325 -0.000193251 0.000048366 20 1 -0.000073429 0.000168314 0.000071321 21 8 0.000012934 0.000125971 0.000060267 22 8 0.000131930 -0.000266281 0.000027896 23 1 -0.000136664 0.000084494 -0.000098496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330510 RMS 0.000091353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416065 RMS 0.000069129 Search for a local minimum. Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 DE= -6.30D-06 DEPred=-5.14D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 6.5751D-01 2.3095D-01 Trust test= 1.22D+00 RLast= 7.70D-02 DXMaxT set to 3.91D-01 ITU= 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00060 0.00270 0.00345 0.00504 0.00878 Eigenvalues --- 0.00921 0.01003 0.01677 0.02517 0.04094 Eigenvalues --- 0.04515 0.05099 0.05557 0.05562 0.05701 Eigenvalues --- 0.05730 0.06068 0.06983 0.07146 0.07299 Eigenvalues --- 0.08007 0.09429 0.15754 0.15827 0.15902 Eigenvalues --- 0.15978 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16046 0.16140 0.16380 0.17086 0.17715 Eigenvalues --- 0.18777 0.18954 0.21730 0.23990 0.27410 Eigenvalues --- 0.29314 0.30172 0.31108 0.33373 0.33443 Eigenvalues --- 0.33958 0.34028 0.34073 0.34175 0.34256 Eigenvalues --- 0.34274 0.34349 0.34387 0.34445 0.34940 Eigenvalues --- 0.35248 0.36815 0.37995 0.39228 0.45012 Eigenvalues --- 0.48980 0.53366 0.59872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.02491526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52323 -1.02660 0.34784 0.40047 -0.24495 Iteration 1 RMS(Cart)= 0.00547234 RMS(Int)= 0.00003773 Iteration 2 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05623 0.00007 0.00001 0.00005 0.00006 2.05629 R2 2.05838 0.00006 -0.00003 0.00012 0.00009 2.05846 R3 2.05842 0.00004 -0.00003 0.00003 -0.00001 2.05842 R4 2.87524 0.00011 -0.00010 0.00056 0.00046 2.87570 R5 2.91412 0.00001 0.00001 -0.00013 -0.00012 2.91400 R6 2.87535 0.00006 -0.00002 0.00029 0.00027 2.87561 R7 2.72374 -0.00022 -0.00042 -0.00054 -0.00097 2.72277 R8 2.07044 0.00000 -0.00005 -0.00002 -0.00007 2.07037 R9 2.80475 0.00008 -0.00007 0.00014 0.00007 2.80482 R10 2.72204 -0.00005 -0.00003 0.00041 0.00037 2.72241 R11 2.04213 0.00003 -0.00007 0.00003 -0.00004 2.04209 R12 2.79965 0.00002 -0.00013 0.00015 0.00002 2.79967 R13 2.06402 0.00004 -0.00003 0.00007 0.00004 2.06406 R14 2.07186 0.00006 -0.00004 0.00004 0.00000 2.07186 R15 2.05846 0.00005 -0.00004 0.00005 0.00002 2.05848 R16 2.05648 0.00003 -0.00006 0.00009 0.00003 2.05651 R17 2.05669 0.00004 -0.00005 0.00006 0.00001 2.05670 R18 2.05744 0.00004 -0.00002 0.00003 0.00001 2.05745 R19 2.68582 -0.00012 -0.00053 0.00037 -0.00016 2.68565 R20 1.82925 0.00018 -0.00009 0.00018 0.00008 1.82934 R21 2.70190 -0.00012 -0.00035 0.00029 -0.00006 2.70184 R22 1.82396 -0.00018 -0.00023 -0.00051 -0.00074 1.82322 A1 1.89539 -0.00001 0.00005 -0.00008 -0.00003 1.89536 A2 1.89343 0.00001 0.00007 -0.00006 0.00000 1.89343 A3 1.93623 -0.00003 -0.00015 -0.00026 -0.00040 1.93583 A4 1.89683 0.00000 0.00004 -0.00008 -0.00004 1.89679 A5 1.93097 0.00005 0.00006 0.00045 0.00051 1.93148 A6 1.91015 -0.00001 -0.00005 0.00001 -0.00004 1.91011 A7 1.93097 -0.00009 -0.00020 -0.00072 -0.00091 1.93006 A8 1.95229 0.00003 0.00000 -0.00004 -0.00004 1.95225 A9 1.92164 0.00004 -0.00031 0.00043 0.00012 1.92176 A10 1.96072 0.00006 0.00024 -0.00013 0.00010 1.96082 A11 1.91341 0.00002 0.00038 0.00036 0.00073 1.91415 A12 1.77921 -0.00005 -0.00010 0.00022 0.00012 1.77933 A13 1.89727 -0.00003 -0.00004 -0.00001 -0.00006 1.89721 A14 1.99686 0.00013 0.00016 0.00047 0.00064 1.99749 A15 1.96095 -0.00009 0.00032 0.00008 0.00041 1.96136 A16 1.89962 -0.00002 0.00000 0.00031 0.00031 1.89993 A17 1.86443 -0.00002 -0.00030 -0.00050 -0.00080 1.86363 A18 1.83935 0.00003 -0.00018 -0.00042 -0.00060 1.83875 A19 2.08708 -0.00001 -0.00005 0.00005 0.00003 2.08711 A20 2.10086 0.00004 0.00008 0.00014 0.00025 2.10111 A21 2.08287 -0.00003 -0.00002 0.00000 0.00001 2.08288 A22 1.94290 0.00001 -0.00005 0.00010 0.00005 1.94295 A23 1.93924 0.00001 0.00004 0.00009 0.00013 1.93937 A24 1.94816 0.00000 -0.00003 -0.00001 -0.00005 1.94811 A25 1.85671 -0.00001 0.00001 -0.00011 -0.00010 1.85661 A26 1.89822 0.00000 0.00003 0.00000 0.00003 1.89826 A27 1.87491 -0.00002 0.00001 -0.00007 -0.00006 1.87484 A28 1.92948 0.00003 -0.00005 0.00035 0.00030 1.92977 A29 1.93817 -0.00002 0.00000 -0.00007 -0.00007 1.93809 A30 1.91041 -0.00002 -0.00005 -0.00038 -0.00043 1.90998 A31 1.89365 0.00002 0.00009 0.00040 0.00050 1.89415 A32 1.88802 -0.00002 -0.00002 -0.00016 -0.00019 1.88783 A33 1.90321 0.00000 0.00004 -0.00014 -0.00011 1.90311 A34 1.93106 0.00012 -0.00017 0.00034 0.00017 1.93123 A35 1.76763 -0.00010 -0.00047 -0.00014 -0.00061 1.76702 A36 1.92008 -0.00042 -0.00009 -0.00081 -0.00090 1.91918 A37 1.76491 0.00008 0.00048 -0.00048 -0.00001 1.76490 D1 0.97656 0.00000 0.00100 0.00391 0.00490 0.98146 D2 -3.10637 0.00003 0.00116 0.00315 0.00431 -3.10205 D3 -1.14121 0.00001 0.00086 0.00365 0.00450 -1.13671 D4 -1.12824 0.00000 0.00100 0.00387 0.00487 -1.12337 D5 1.07202 0.00003 0.00116 0.00312 0.00428 1.07630 D6 3.03718 0.00001 0.00086 0.00361 0.00447 3.04164 D7 3.06528 -0.00002 0.00095 0.00368 0.00463 3.06991 D8 -1.01764 0.00002 0.00111 0.00292 0.00404 -1.01360 D9 0.94752 0.00000 0.00081 0.00341 0.00423 0.95174 D10 -1.03850 0.00000 0.00203 0.00078 0.00281 -1.03569 D11 1.08863 0.00003 0.00211 0.00149 0.00360 1.09223 D12 -3.09818 0.00009 0.00224 0.00135 0.00359 -3.09459 D13 3.04915 -0.00002 0.00200 0.00149 0.00348 3.05263 D14 -1.10691 0.00001 0.00208 0.00220 0.00428 -1.10263 D15 0.98947 0.00007 0.00221 0.00206 0.00427 0.99373 D16 1.08413 0.00000 0.00177 0.00108 0.00285 1.08697 D17 -3.07193 0.00003 0.00185 0.00179 0.00364 -3.06829 D18 -0.97555 0.00009 0.00197 0.00166 0.00363 -0.97193 D19 -0.98258 0.00005 0.00108 0.00419 0.00527 -0.97731 D20 -3.08547 0.00002 0.00100 0.00350 0.00450 -3.08097 D21 1.09544 0.00004 0.00099 0.00397 0.00495 1.10040 D22 1.20132 0.00000 0.00101 0.00310 0.00411 1.20543 D23 -0.90157 -0.00003 0.00093 0.00241 0.00334 -0.89824 D24 -3.00384 -0.00001 0.00091 0.00288 0.00379 -3.00005 D25 -3.03514 0.00002 0.00150 0.00359 0.00509 -3.03006 D26 1.14515 -0.00001 0.00142 0.00290 0.00431 1.14946 D27 -0.95712 0.00001 0.00140 0.00336 0.00477 -0.95235 D28 1.04154 0.00000 0.00042 -0.00053 -0.00011 1.04143 D29 -1.08667 0.00008 0.00062 -0.00015 0.00047 -1.08620 D30 3.11599 0.00003 0.00024 -0.00027 -0.00004 3.11596 D31 0.35749 -0.00002 -0.00073 -0.00454 -0.00528 0.35221 D32 -2.95361 -0.00003 -0.00008 -0.00324 -0.00332 -2.95693 D33 2.48333 0.00002 -0.00068 -0.00401 -0.00468 2.47865 D34 -0.82777 0.00001 -0.00002 -0.00270 -0.00272 -0.83049 D35 -1.80541 0.00000 -0.00111 -0.00464 -0.00576 -1.81117 D36 1.16668 -0.00001 -0.00046 -0.00334 -0.00380 1.16288 D37 1.35054 -0.00008 0.00155 0.00227 0.00382 1.35436 D38 -0.72847 0.00002 0.00161 0.00255 0.00417 -0.72430 D39 -2.74722 0.00004 0.00183 0.00262 0.00446 -2.74276 D40 0.68167 0.00000 -0.00032 -0.00042 -0.00074 0.68094 D41 -1.38432 -0.00001 -0.00033 -0.00039 -0.00072 -1.38504 D42 2.80643 0.00000 -0.00034 -0.00036 -0.00070 2.80573 D43 -2.62902 -0.00001 0.00033 0.00089 0.00122 -2.62780 D44 1.58817 -0.00002 0.00033 0.00091 0.00124 1.58940 D45 -0.50427 -0.00001 0.00032 0.00094 0.00126 -0.50301 D46 1.58347 0.00008 0.00031 -0.00130 -0.00099 1.58248 D47 -1.67067 -0.00007 -0.01338 -0.00681 -0.02019 -1.69086 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.030150 0.001800 NO RMS Displacement 0.005485 0.001200 NO Predicted change in Energy=-1.623756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.850878 -1.546671 -1.824350 2 6 0 0.836180 -1.891661 -0.792451 3 1 0 0.018693 -2.601971 -0.675264 4 1 0 1.775297 -2.403456 -0.585986 5 6 0 0.674215 -0.723086 0.168767 6 6 0 -0.597347 0.082316 -0.166334 7 1 0 -0.517029 0.454255 -1.193726 8 6 0 -1.862310 -0.682133 -0.030388 9 1 0 -1.882563 -1.576665 0.575544 10 6 0 -3.135656 -0.120328 -0.538200 11 1 0 -2.989078 0.402706 -1.485814 12 1 0 -3.548964 0.616341 0.160759 13 1 0 -3.888483 -0.895032 -0.678406 14 6 0 0.706406 -1.175672 1.621256 15 1 0 -0.053361 -1.933433 1.802525 16 1 0 0.528747 -0.339694 2.295128 17 1 0 1.679419 -1.610599 1.843684 18 8 0 1.826692 0.138863 0.099297 19 8 0 1.993236 0.647935 -1.217092 20 1 0 1.479662 1.467106 -1.169043 21 8 0 -0.755591 1.235663 0.682304 22 8 0 0.118753 2.281890 0.252037 23 1 0 0.866068 2.157351 0.849418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088140 0.000000 3 H 1.768216 1.089292 0.000000 4 H 1.766969 1.089268 1.770039 0.000000 5 C 2.163797 1.521756 2.161552 2.146085 0.000000 6 C 2.738607 2.518652 2.800698 3.461880 1.542023 7 H 2.504508 2.737794 3.145841 3.713572 2.159069 8 C 3.365578 3.053776 2.764022 4.062491 2.544661 9 H 3.637594 3.059770 2.496106 3.925898 2.726019 10 C 4.425053 4.356346 4.015876 5.415942 3.921510 11 H 4.319714 4.514140 4.328020 5.602098 4.174297 12 H 5.289413 5.140834 4.876950 6.166406 4.430505 13 H 4.919284 4.829980 4.263762 5.861936 4.643865 14 C 3.468531 2.521004 2.789495 2.742608 1.521708 15 H 3.757852 2.743524 2.567406 3.044650 2.159507 16 H 4.304726 3.469332 3.768459 3.756837 2.165540 17 H 3.760989 2.781952 3.175835 2.557559 2.145568 18 O 2.737454 2.428860 3.373570 2.633561 1.440828 19 O 2.547555 2.822879 3.841131 3.123584 2.353745 20 H 3.147641 3.440524 4.351509 3.925379 2.689873 21 O 4.074977 3.806415 4.143663 4.610547 2.478864 22 O 4.416476 4.361672 4.972121 5.039731 3.057016 23 H 4.568265 4.369340 5.068910 4.867037 2.965975 6 7 8 9 10 6 C 0.000000 7 H 1.095593 0.000000 8 C 1.484249 2.110572 0.000000 9 H 2.225844 3.019873 1.080626 0.000000 10 C 2.573395 2.759903 1.481523 2.220718 0.000000 11 H 2.750282 2.489778 2.136526 3.064553 1.092255 12 H 3.017319 3.324685 2.137141 2.785358 1.096379 13 H 3.471166 3.667809 2.137903 2.461855 1.089299 14 C 2.545149 3.475280 3.093511 2.820827 4.531936 15 H 2.869768 3.859217 2.863148 2.231309 4.273978 16 H 2.739522 3.727748 3.352976 3.209593 4.637211 17 H 3.477038 4.279470 4.113154 3.781143 5.574875 18 O 2.439206 2.695257 3.781480 4.114416 5.009839 19 O 2.852217 2.517835 4.247656 4.814998 5.230360 20 H 2.690174 2.239030 4.133345 4.859289 4.921288 21 O 1.440638 2.046216 2.326091 3.031609 2.998842 22 O 2.350736 2.415512 3.576284 4.358712 4.121445 23 H 2.734796 2.997989 4.034945 4.644659 4.809065 11 12 13 14 15 11 H 0.000000 12 H 1.752232 0.000000 13 H 1.773403 1.761737 0.000000 14 C 5.079543 4.842782 5.145892 0.000000 15 H 4.988902 4.627740 4.684170 1.088258 0.000000 16 H 5.217449 4.700773 5.353712 1.088359 1.766781 17 H 6.077319 5.926845 6.154226 1.088756 1.763077 18 O 5.076793 5.397170 5.859777 2.302043 3.275667 19 O 4.995578 5.710994 6.104551 3.610774 4.468792 20 H 4.604664 5.270604 5.885355 3.920200 4.769071 21 O 3.222269 2.908350 4.025717 2.972138 3.433830 22 O 4.026173 4.029210 5.197739 3.764947 4.494728 23 H 4.836759 4.726677 5.852952 3.424948 4.299799 16 17 18 19 20 16 H 0.000000 17 H 1.772864 0.000000 18 O 2.595255 2.474912 0.000000 19 O 3.931390 3.816779 1.421187 0.000000 20 H 4.021100 4.311461 1.869049 0.968043 0.000000 21 O 2.594702 3.921643 2.865494 3.392519 2.911600 22 O 3.348883 4.485586 2.744621 2.888223 2.129651 23 H 2.905012 3.980898 2.357917 2.796303 2.219713 21 22 23 21 O 0.000000 22 O 1.429755 0.000000 23 H 1.872756 0.964808 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.907656 -1.513660 -1.823187 2 6 0 0.899022 -1.860250 -0.791756 3 1 0 0.101858 -2.593910 -0.678488 4 1 0 1.851685 -2.345107 -0.582348 5 6 0 0.699942 -0.698043 0.170212 6 6 0 -0.592984 0.070909 -0.168743 7 1 0 -0.519549 0.446317 -1.195388 8 6 0 -1.835950 -0.729752 -0.038468 9 1 0 -1.832747 -1.625271 0.566336 10 6 0 -3.123011 -0.204125 -0.550424 11 1 0 -2.987985 0.324117 -1.496865 12 1 0 -3.559934 0.519466 0.147832 13 1 0 -3.852728 -0.999965 -0.694378 14 6 0 0.739697 -1.151375 1.622281 15 1 0 0.001353 -1.930890 1.799793 16 1 0 0.535564 -0.321711 2.296457 17 1 0 1.723971 -1.558443 1.847870 18 8 0 1.827418 0.196760 0.106103 19 8 0 1.984181 0.712091 -1.209052 20 1 0 1.447097 1.516102 -1.161982 21 8 0 -0.787487 1.218146 0.680643 22 8 0 0.058026 2.289618 0.254904 23 1 0 0.806373 2.185845 0.854956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5965538 1.1011023 0.8721996 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.4911317523 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.4752654301 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001340 0.000399 -0.000720 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159101175 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013465 0.000024287 -0.000032578 2 6 -0.000027596 -0.000024141 0.000005596 3 1 -0.000031386 -0.000008085 0.000004407 4 1 0.000039105 -0.000019856 0.000009648 5 6 0.000199387 0.000099853 0.000063645 6 6 -0.000084878 0.000043776 -0.000002474 7 1 -0.000006221 -0.000000312 -0.000035047 8 6 -0.000002031 -0.000054909 -0.000072629 9 1 -0.000016828 -0.000014692 0.000044474 10 6 0.000054323 0.000002049 -0.000003529 11 1 0.000000882 0.000018159 -0.000023309 12 1 -0.000032271 0.000015970 0.000032371 13 1 -0.000024842 -0.000034639 -0.000009673 14 6 -0.000041515 0.000010944 -0.000023123 15 1 0.000008842 -0.000028377 0.000000477 16 1 0.000005580 0.000044706 0.000017351 17 1 0.000039399 -0.000004406 0.000019342 18 8 -0.000227621 0.000047628 -0.000027567 19 8 0.000061335 -0.000156737 0.000008086 20 1 -0.000070720 0.000145672 0.000047639 21 8 0.000057125 0.000040304 -0.000012373 22 8 -0.000092646 0.000004093 -0.000022691 23 1 0.000179113 -0.000151288 0.000011957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227621 RMS 0.000063459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405281 RMS 0.000087652 Search for a local minimum. Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 DE= 4.74D-08 DEPred=-1.62D-06 R=-2.92D-02 Trust test=-2.92D-02 RLast= 3.27D-02 DXMaxT set to 1.95D-01 ITU= -1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00047 0.00265 0.00345 0.00857 0.00894 Eigenvalues --- 0.00966 0.01505 0.01829 0.02440 0.04127 Eigenvalues --- 0.04502 0.05119 0.05532 0.05556 0.05707 Eigenvalues --- 0.05720 0.06082 0.07025 0.07143 0.07297 Eigenvalues --- 0.08033 0.09470 0.15782 0.15815 0.15945 Eigenvalues --- 0.15979 0.16000 0.16002 0.16004 0.16015 Eigenvalues --- 0.16057 0.16158 0.16418 0.17093 0.17689 Eigenvalues --- 0.18832 0.19726 0.21733 0.24239 0.27518 Eigenvalues --- 0.29302 0.30041 0.31555 0.33377 0.33428 Eigenvalues --- 0.33833 0.33964 0.34062 0.34096 0.34190 Eigenvalues --- 0.34269 0.34299 0.34355 0.34441 0.34793 Eigenvalues --- 0.35198 0.36560 0.38237 0.39316 0.45258 Eigenvalues --- 0.50563 0.52252 0.58835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.64169652D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.38322 0.49666 -0.08071 0.16057 0.04026 Iteration 1 RMS(Cart)= 0.00567284 RMS(Int)= 0.00003247 Iteration 2 RMS(Cart)= 0.00003200 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 0.00004 0.00007 0.00007 0.00014 2.05642 R2 2.05846 0.00003 0.00006 0.00006 0.00012 2.05859 R3 2.05842 0.00004 0.00008 0.00004 0.00012 2.05854 R4 2.87570 0.00003 -0.00034 0.00038 0.00004 2.87574 R5 2.91400 -0.00007 0.00028 -0.00005 0.00023 2.91423 R6 2.87561 0.00001 -0.00021 0.00027 0.00006 2.87567 R7 2.72277 -0.00017 0.00065 -0.00068 -0.00003 2.72274 R8 2.07037 0.00003 -0.00001 -0.00004 -0.00004 2.07033 R9 2.80482 0.00005 0.00008 0.00012 0.00020 2.80502 R10 2.72241 -0.00011 -0.00039 0.00035 -0.00005 2.72237 R11 2.04209 0.00004 0.00018 0.00000 0.00018 2.04227 R12 2.79967 0.00000 -0.00001 0.00005 0.00004 2.79971 R13 2.06406 0.00003 -0.00003 0.00005 0.00002 2.06408 R14 2.07186 0.00004 0.00018 0.00003 0.00021 2.07207 R15 2.05848 0.00004 0.00012 0.00005 0.00018 2.05865 R16 2.05651 0.00001 0.00004 0.00003 0.00006 2.05657 R17 2.05670 0.00004 0.00009 0.00003 0.00012 2.05682 R18 2.05745 0.00004 0.00007 0.00005 0.00012 2.05757 R19 2.68565 -0.00006 -0.00003 -0.00007 -0.00010 2.68555 R20 1.82934 0.00016 0.00019 0.00009 0.00028 1.82961 R21 2.70184 -0.00005 -0.00020 0.00009 -0.00011 2.70173 R22 1.82322 0.00017 0.00061 -0.00033 0.00028 1.82351 A1 1.89536 0.00001 0.00002 0.00000 0.00002 1.89539 A2 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A3 1.93583 -0.00002 0.00023 -0.00030 -0.00006 1.93576 A4 1.89679 0.00001 0.00021 -0.00004 0.00017 1.89696 A5 1.93148 -0.00001 -0.00052 0.00032 -0.00020 1.93128 A6 1.91011 0.00000 0.00007 0.00002 0.00009 1.91020 A7 1.93006 0.00003 0.00038 -0.00036 0.00002 1.93008 A8 1.95225 -0.00002 0.00011 0.00003 0.00013 1.95239 A9 1.92176 0.00007 0.00003 -0.00001 0.00002 1.92178 A10 1.96082 0.00003 0.00011 0.00007 0.00018 1.96101 A11 1.91415 -0.00011 -0.00057 0.00025 -0.00032 1.91383 A12 1.77933 0.00000 -0.00012 0.00006 -0.00006 1.77927 A13 1.89721 0.00003 0.00000 -0.00007 -0.00008 1.89713 A14 1.99749 0.00014 -0.00052 0.00062 0.00010 1.99759 A15 1.96136 -0.00041 -0.00049 -0.00026 -0.00075 1.96061 A16 1.89993 -0.00008 -0.00026 0.00028 0.00002 1.89995 A17 1.86363 0.00007 0.00082 -0.00048 0.00034 1.86397 A18 1.83875 0.00025 0.00056 -0.00015 0.00041 1.83916 A19 2.08711 0.00001 -0.00042 -0.00001 -0.00041 2.08670 A20 2.10111 0.00001 -0.00003 0.00026 0.00026 2.10136 A21 2.08288 -0.00002 -0.00050 0.00000 -0.00047 2.08240 A22 1.94295 0.00001 0.00018 0.00003 0.00021 1.94316 A23 1.93937 0.00001 -0.00025 0.00014 -0.00011 1.93925 A24 1.94811 -0.00001 0.00003 -0.00005 -0.00003 1.94808 A25 1.85661 0.00000 0.00033 -0.00005 0.00027 1.85688 A26 1.89826 0.00000 -0.00002 0.00000 -0.00001 1.89824 A27 1.87484 -0.00001 -0.00027 -0.00007 -0.00034 1.87451 A28 1.92977 0.00001 -0.00011 0.00017 0.00006 1.92983 A29 1.93809 -0.00002 0.00004 -0.00001 0.00003 1.93813 A30 1.90998 0.00001 0.00026 -0.00027 -0.00001 1.90997 A31 1.89415 0.00002 -0.00020 0.00035 0.00014 1.89429 A32 1.88783 -0.00001 0.00000 -0.00015 -0.00014 1.88768 A33 1.90311 0.00000 0.00001 -0.00009 -0.00008 1.90302 A34 1.93123 0.00002 -0.00011 0.00016 0.00005 1.93128 A35 1.76702 -0.00006 0.00025 -0.00035 -0.00010 1.76692 A36 1.91918 -0.00038 0.00038 -0.00054 -0.00016 1.91902 A37 1.76490 -0.00007 0.00008 0.00006 0.00014 1.76504 D1 0.98146 -0.00004 -0.00281 0.00359 0.00078 0.98224 D2 -3.10205 0.00001 -0.00229 0.00343 0.00114 -3.10091 D3 -1.13671 0.00004 -0.00236 0.00352 0.00115 -1.13556 D4 -1.12337 -0.00003 -0.00265 0.00358 0.00093 -1.12244 D5 1.07630 0.00001 -0.00212 0.00341 0.00129 1.07759 D6 3.04164 0.00004 -0.00220 0.00350 0.00130 3.04295 D7 3.06991 -0.00004 -0.00262 0.00342 0.00080 3.07071 D8 -1.01360 0.00001 -0.00210 0.00325 0.00115 -1.01245 D9 0.95174 0.00004 -0.00217 0.00334 0.00117 0.95291 D10 -1.03569 -0.00004 -0.00152 0.00050 -0.00102 -1.03671 D11 1.09223 -0.00003 -0.00221 0.00124 -0.00098 1.09125 D12 -3.09459 0.00010 -0.00223 0.00130 -0.00094 -3.09553 D13 3.05263 -0.00006 -0.00204 0.00070 -0.00135 3.05129 D14 -1.10263 -0.00004 -0.00274 0.00143 -0.00131 -1.10394 D15 0.99373 0.00008 -0.00275 0.00149 -0.00127 0.99247 D16 1.08697 -0.00002 -0.00161 0.00043 -0.00118 1.08579 D17 -3.06829 0.00000 -0.00231 0.00116 -0.00114 -3.06943 D18 -0.97193 0.00013 -0.00232 0.00122 -0.00110 -0.97303 D19 -0.97731 0.00002 -0.00210 0.00393 0.00183 -0.97548 D20 -3.08097 0.00001 -0.00180 0.00339 0.00159 -3.07938 D21 1.10040 0.00002 -0.00201 0.00369 0.00168 1.10208 D22 1.20543 0.00006 -0.00142 0.00353 0.00210 1.20753 D23 -0.89824 0.00005 -0.00112 0.00299 0.00187 -0.89637 D24 -3.00005 0.00006 -0.00133 0.00328 0.00195 -2.99810 D25 -3.03006 -0.00005 -0.00211 0.00389 0.00178 -3.02828 D26 1.14946 -0.00007 -0.00181 0.00335 0.00154 1.15100 D27 -0.95235 -0.00005 -0.00202 0.00365 0.00163 -0.95072 D28 1.04143 0.00003 0.00004 -0.00154 -0.00150 1.03993 D29 -1.08620 0.00003 -0.00008 -0.00125 -0.00133 -1.08753 D30 3.11596 0.00004 0.00011 -0.00147 -0.00137 3.11459 D31 0.35221 -0.00010 0.01477 -0.00328 0.01149 0.36370 D32 -2.95693 -0.00010 0.00880 -0.00161 0.00720 -2.94973 D33 2.47865 -0.00002 0.01421 -0.00274 0.01147 2.49012 D34 -0.83049 -0.00002 0.00825 -0.00106 0.00718 -0.82331 D35 -1.81117 0.00014 0.01531 -0.00324 0.01208 -1.79909 D36 1.16288 0.00014 0.00935 -0.00156 0.00779 1.17067 D37 1.35436 -0.00017 -0.00386 -0.00112 -0.00498 1.34938 D38 -0.72430 -0.00001 -0.00409 -0.00058 -0.00467 -0.72897 D39 -2.74276 -0.00007 -0.00443 -0.00061 -0.00504 -2.74781 D40 0.68094 0.00000 -0.00117 -0.00101 -0.00217 0.67876 D41 -1.38504 -0.00002 -0.00153 -0.00105 -0.00258 -1.38763 D42 2.80573 -0.00001 -0.00104 -0.00102 -0.00206 2.80367 D43 -2.62780 0.00000 -0.00711 0.00066 -0.00645 -2.63425 D44 1.58940 -0.00002 -0.00747 0.00062 -0.00686 1.58255 D45 -0.50301 -0.00001 -0.00698 0.00065 -0.00634 -0.50934 D46 1.58248 0.00005 0.00157 -0.00023 0.00134 1.58382 D47 -1.69086 0.00029 0.01563 0.00251 0.01815 -1.67271 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.029861 0.001800 NO RMS Displacement 0.005664 0.001200 NO Predicted change in Energy=-2.649301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.848407 -1.544466 -1.824542 2 6 0 0.834250 -1.889876 -0.792699 3 1 0 0.016303 -2.599693 -0.675136 4 1 0 1.773303 -2.402267 -0.587080 5 6 0 0.673459 -0.721525 0.169024 6 6 0 -0.598654 0.083989 -0.164266 7 1 0 -0.519129 0.457027 -1.191296 8 6 0 -1.863494 -0.680843 -0.028184 9 1 0 -1.885407 -1.570107 0.585566 10 6 0 -3.135979 -0.122953 -0.542494 11 1 0 -2.987070 0.397325 -1.491270 12 1 0 -3.553320 0.614987 0.152892 13 1 0 -3.886988 -0.899523 -0.682845 14 6 0 0.707989 -1.174221 1.621457 15 1 0 -0.050081 -1.933555 1.803448 16 1 0 0.529543 -0.338606 2.295675 17 1 0 1.682099 -1.607378 1.842838 18 8 0 1.825563 0.140765 0.097964 19 8 0 1.991119 0.648617 -1.218962 20 1 0 1.478228 1.468388 -1.170910 21 8 0 -0.755568 1.236151 0.686185 22 8 0 0.123347 2.280240 0.260251 23 1 0 0.875943 2.141550 0.848049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088213 0.000000 3 H 1.768343 1.089357 0.000000 4 H 1.767078 1.089332 1.770249 0.000000 5 C 2.163826 1.521778 2.161475 2.146216 0.000000 6 C 2.739045 2.518787 2.800234 3.462141 1.542143 7 H 2.505420 2.738333 3.145893 3.714281 2.159102 8 C 3.365583 3.053533 2.763000 4.062260 2.544931 9 H 3.644588 3.065681 2.503182 3.931126 2.727892 10 C 4.420371 4.352854 4.011074 5.412791 3.921270 11 H 4.311904 4.507969 4.320700 5.596109 4.172275 12 H 5.286652 5.139967 4.874629 6.166385 4.433079 13 H 4.913593 4.825241 4.257501 5.857158 4.642740 14 C 3.468675 2.521161 2.790114 2.742376 1.521738 15 H 3.757789 2.742978 2.567396 3.042868 2.159600 16 H 4.304877 3.469488 3.768508 3.757116 2.165638 17 H 3.761472 2.782932 3.178012 2.558255 2.145634 18 O 2.736945 2.428886 3.373606 2.634204 1.440811 19 O 2.546003 2.822055 3.840204 3.123238 2.353725 20 H 3.146617 3.440304 4.351126 3.925544 2.690501 21 O 4.075331 3.806136 4.142787 4.610258 2.478320 22 O 4.415931 4.359353 4.969925 5.036487 3.053119 23 H 4.553045 4.352722 5.053559 4.848827 2.949453 6 7 8 9 10 6 C 0.000000 7 H 1.095570 0.000000 8 C 1.484353 2.110662 0.000000 9 H 2.225761 3.022123 1.080722 0.000000 10 C 2.573693 2.757757 1.481544 2.220518 0.000000 11 H 2.750209 2.486822 2.136701 3.065566 1.092263 12 H 3.018708 3.322365 2.137166 2.782765 1.096491 13 H 3.471219 3.666227 2.137973 2.462696 1.089392 14 C 2.545430 3.475394 3.094715 2.820549 4.534747 15 H 2.871117 3.860490 2.865769 2.232432 4.278374 16 H 2.739110 3.727159 3.353218 3.205160 4.640879 17 H 3.477215 4.279386 4.114659 3.782753 5.577383 18 O 2.439020 2.694401 3.781546 4.115353 5.009653 19 O 2.852738 2.517701 4.247759 4.817314 5.228772 20 H 2.691344 2.238906 4.134261 4.861244 4.921196 21 O 1.440614 2.046430 2.326519 3.026838 3.003860 22 O 2.350536 2.417410 3.577533 4.355008 4.128309 23 H 2.726312 2.990447 4.029665 4.633610 4.812182 11 12 13 14 15 11 H 0.000000 12 H 1.752507 0.000000 13 H 1.773477 1.761685 0.000000 14 C 5.080579 4.849403 5.147725 0.000000 15 H 4.991400 4.635957 4.687508 1.088292 0.000000 16 H 5.220068 4.708570 5.356487 1.088424 1.766951 17 H 6.077520 5.933333 6.155880 1.088818 1.763063 18 O 5.074734 5.400027 5.858762 2.301997 3.275594 19 O 4.991961 5.711735 6.102156 3.610698 4.468677 20 H 4.603118 5.272307 5.884790 3.920964 4.770299 21 O 3.228706 2.915076 4.030030 2.970964 3.434098 22 O 4.035825 4.037632 5.204143 3.758722 4.490836 23 H 4.841240 4.736244 5.854679 3.408915 4.286816 16 17 18 19 20 16 H 0.000000 17 H 1.772916 0.000000 18 O 2.596035 2.474100 0.000000 19 O 3.932365 3.815708 1.421133 0.000000 20 H 4.022741 4.310983 1.869028 0.968189 0.000000 21 O 2.592648 3.919914 2.864980 3.393976 2.914203 22 O 3.341601 4.477484 2.738837 2.887704 2.131438 23 H 2.892539 3.961559 2.338278 2.782984 2.211807 21 22 23 21 O 0.000000 22 O 1.429696 0.000000 23 H 1.872905 0.964958 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.899791 -1.519038 -1.820992 2 6 0 0.891419 -1.863442 -0.788750 3 1 0 0.091795 -2.594089 -0.672757 4 1 0 1.842806 -2.351056 -0.579608 5 6 0 0.697427 -0.698483 0.170962 6 6 0 -0.594114 0.073363 -0.167246 7 1 0 -0.521127 0.447086 -1.194512 8 6 0 -1.839108 -0.723848 -0.034025 9 1 0 -1.839845 -1.612632 0.580810 10 6 0 -3.124042 -0.199773 -0.552930 11 1 0 -2.985756 0.323036 -1.501923 12 1 0 -3.562517 0.527942 0.140223 13 1 0 -3.854227 -0.995730 -0.694560 14 6 0 0.739213 -1.148361 1.624079 15 1 0 0.000531 -1.926878 1.804746 16 1 0 0.537084 -0.316834 2.296666 17 1 0 1.723541 -1.555840 1.848988 18 8 0 1.826997 0.193309 0.102292 19 8 0 1.983382 0.703680 -1.214782 20 1 0 1.449261 1.509931 -1.169355 21 8 0 -0.783467 1.222104 0.681228 22 8 0 0.069385 2.288115 0.256617 23 1 0 0.823512 2.169705 0.846885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5966717 1.1006164 0.8728523 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5507946573 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5349268084 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000858 -0.000456 0.001416 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159102627 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004062 0.000002049 0.000018706 2 6 -0.000003453 -0.000025122 0.000005155 3 1 0.000001107 0.000018676 0.000009018 4 1 0.000002748 -0.000010078 -0.000000926 5 6 0.000043589 -0.000035215 0.000011444 6 6 -0.000068836 -0.000012793 -0.000005549 7 1 -0.000014592 -0.000006468 -0.000018681 8 6 0.000039180 -0.000020385 -0.000021681 9 1 0.000000759 0.000001303 0.000014438 10 6 0.000028435 0.000014346 -0.000001240 11 1 0.000001002 0.000000182 0.000009374 12 1 -0.000006177 -0.000008442 0.000003758 13 1 0.000005022 -0.000005487 -0.000002178 14 6 -0.000026767 0.000012507 -0.000002207 15 1 0.000006800 0.000001975 -0.000011006 16 1 -0.000002484 0.000005325 0.000001998 17 1 0.000003428 0.000004542 -0.000002414 18 8 0.000000439 -0.000086311 -0.000011811 19 8 -0.000007161 0.000024515 0.000025477 20 1 -0.000005606 0.000031597 -0.000031088 21 8 0.000058581 0.000044851 -0.000028211 22 8 -0.000080268 0.000009572 -0.000029225 23 1 0.000020193 0.000038860 0.000066851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086311 RMS 0.000025914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226208 RMS 0.000034841 Search for a local minimum. Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 DE= -1.45D-06 DEPred=-2.65D-06 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 3.2876D-01 1.0308D-01 Trust test= 5.48D-01 RLast= 3.44D-02 DXMaxT set to 1.95D-01 ITU= 1 -1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00109 0.00170 0.00345 0.00834 0.00904 Eigenvalues --- 0.00981 0.01507 0.02100 0.02430 0.04125 Eigenvalues --- 0.04535 0.05248 0.05491 0.05564 0.05705 Eigenvalues --- 0.05721 0.06257 0.07066 0.07144 0.07294 Eigenvalues --- 0.08148 0.09443 0.15744 0.15798 0.15912 Eigenvalues --- 0.15986 0.16000 0.16004 0.16008 0.16036 Eigenvalues --- 0.16098 0.16168 0.16405 0.17100 0.18117 Eigenvalues --- 0.19106 0.20430 0.21893 0.23810 0.27408 Eigenvalues --- 0.29255 0.30079 0.31653 0.32343 0.33396 Eigenvalues --- 0.33487 0.33965 0.34080 0.34149 0.34223 Eigenvalues --- 0.34275 0.34310 0.34373 0.34485 0.34990 Eigenvalues --- 0.35425 0.36253 0.38518 0.39541 0.46540 Eigenvalues --- 0.51035 0.54078 0.58148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.68321061D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81292 0.25937 -0.09015 -0.02026 0.03812 Iteration 1 RMS(Cart)= 0.00139804 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 -0.00002 0.00000 -0.00001 -0.00001 2.05641 R2 2.05859 -0.00001 0.00000 -0.00002 -0.00002 2.05857 R3 2.05854 0.00001 -0.00001 0.00003 0.00002 2.05856 R4 2.87574 0.00000 0.00002 0.00008 0.00009 2.87584 R5 2.91423 0.00005 -0.00001 0.00003 0.00002 2.91425 R6 2.87567 -0.00002 0.00000 0.00000 -0.00001 2.87566 R7 2.72274 -0.00003 -0.00005 -0.00033 -0.00038 2.72236 R8 2.07033 0.00001 0.00000 -0.00001 0.00000 2.07032 R9 2.80502 -0.00006 -0.00001 -0.00010 -0.00011 2.80491 R10 2.72237 0.00008 0.00000 0.00026 0.00025 2.72262 R11 2.04227 0.00001 -0.00001 0.00004 0.00002 2.04229 R12 2.79971 -0.00002 0.00000 -0.00006 -0.00006 2.79965 R13 2.06408 -0.00001 0.00000 -0.00002 -0.00002 2.06406 R14 2.07207 0.00000 -0.00001 0.00002 0.00001 2.07208 R15 2.05865 0.00000 -0.00001 0.00002 0.00001 2.05867 R16 2.05657 -0.00001 0.00000 -0.00001 -0.00001 2.05656 R17 2.05682 0.00000 0.00000 0.00002 0.00001 2.05684 R18 2.05757 0.00000 -0.00001 0.00002 0.00002 2.05759 R19 2.68555 0.00002 -0.00001 -0.00003 -0.00004 2.68551 R20 1.82961 0.00003 0.00000 0.00006 0.00006 1.82968 R21 2.70173 -0.00001 -0.00003 0.00001 -0.00001 2.70172 R22 1.82351 0.00005 -0.00008 0.00008 0.00000 1.82350 A1 1.89539 0.00001 -0.00001 0.00004 0.00003 1.89542 A2 1.89343 0.00000 0.00000 0.00003 0.00003 1.89345 A3 1.93576 -0.00001 -0.00001 -0.00017 -0.00019 1.93558 A4 1.89696 0.00000 0.00000 0.00004 0.00003 1.89699 A5 1.93128 -0.00002 0.00004 -0.00010 -0.00006 1.93122 A6 1.91020 0.00002 -0.00002 0.00017 0.00016 1.91036 A7 1.93008 -0.00001 -0.00009 -0.00005 -0.00014 1.92993 A8 1.95239 0.00000 0.00000 -0.00005 -0.00005 1.95234 A9 1.92178 0.00000 0.00001 0.00012 0.00013 1.92192 A10 1.96101 -0.00001 0.00001 -0.00014 -0.00013 1.96087 A11 1.91383 0.00002 0.00008 0.00007 0.00015 1.91398 A12 1.77927 0.00000 0.00000 0.00007 0.00008 1.77934 A13 1.89713 0.00002 0.00000 0.00017 0.00016 1.89730 A14 1.99759 -0.00009 0.00002 -0.00021 -0.00019 1.99740 A15 1.96061 0.00011 0.00013 -0.00004 0.00008 1.96069 A16 1.89995 0.00002 -0.00001 0.00004 0.00004 1.89998 A17 1.86397 -0.00002 -0.00007 0.00008 0.00000 1.86397 A18 1.83916 -0.00003 -0.00007 -0.00002 -0.00009 1.83908 A19 2.08670 0.00001 0.00003 -0.00007 -0.00003 2.08667 A20 2.10136 -0.00003 -0.00003 0.00001 -0.00001 2.10135 A21 2.08240 0.00002 0.00002 -0.00003 -0.00001 2.08239 A22 1.94316 0.00000 -0.00001 0.00005 0.00004 1.94320 A23 1.93925 0.00000 0.00001 0.00002 0.00003 1.93928 A24 1.94808 0.00000 0.00000 -0.00006 -0.00006 1.94802 A25 1.85688 0.00000 -0.00003 0.00005 0.00003 1.85691 A26 1.89824 0.00000 0.00001 0.00003 0.00003 1.89827 A27 1.87451 0.00000 0.00002 -0.00008 -0.00007 1.87444 A28 1.92983 -0.00001 0.00003 -0.00007 -0.00004 1.92979 A29 1.93813 0.00000 -0.00002 0.00005 0.00003 1.93816 A30 1.90997 -0.00001 -0.00002 -0.00011 -0.00013 1.90984 A31 1.89429 0.00001 0.00002 0.00017 0.00019 1.89448 A32 1.88768 0.00001 0.00000 -0.00004 -0.00005 1.88764 A33 1.90302 0.00000 0.00000 -0.00001 -0.00001 1.90302 A34 1.93128 0.00005 0.00000 0.00012 0.00012 1.93139 A35 1.76692 0.00006 -0.00006 0.00006 0.00001 1.76693 A36 1.91902 0.00023 -0.00007 0.00041 0.00034 1.91936 A37 1.76504 0.00002 -0.00001 -0.00002 -0.00003 1.76501 D1 0.98224 0.00001 0.00016 0.00196 0.00212 0.98436 D2 -3.10091 -0.00001 0.00009 0.00170 0.00179 -3.09912 D3 -1.13556 -0.00001 0.00010 0.00183 0.00194 -1.13362 D4 -1.12244 0.00002 0.00014 0.00210 0.00224 -1.12020 D5 1.07759 0.00000 0.00008 0.00183 0.00191 1.07950 D6 3.04295 0.00000 0.00009 0.00196 0.00206 3.04500 D7 3.07071 0.00002 0.00013 0.00200 0.00213 3.07284 D8 -1.01245 0.00000 0.00007 0.00174 0.00181 -1.01064 D9 0.95291 0.00000 0.00008 0.00187 0.00195 0.95486 D10 -1.03671 0.00001 0.00043 -0.00008 0.00035 -1.03636 D11 1.09125 -0.00001 0.00043 -0.00004 0.00039 1.09164 D12 -3.09553 -0.00003 0.00045 -0.00026 0.00019 -3.09534 D13 3.05129 0.00003 0.00050 0.00013 0.00063 3.05191 D14 -1.10394 0.00000 0.00050 0.00016 0.00067 -1.10327 D15 0.99247 -0.00002 0.00052 -0.00005 0.00047 0.99294 D16 1.08579 0.00002 0.00044 0.00008 0.00052 1.08631 D17 -3.06943 0.00000 0.00044 0.00012 0.00056 -3.06887 D18 -0.97303 -0.00003 0.00046 -0.00010 0.00036 -0.97267 D19 -0.97548 0.00001 0.00011 0.00204 0.00215 -0.97333 D20 -3.07938 0.00001 0.00008 0.00183 0.00191 -3.07747 D21 1.10208 0.00001 0.00011 0.00188 0.00199 1.10407 D22 1.20753 -0.00001 -0.00001 0.00183 0.00182 1.20935 D23 -0.89637 -0.00001 -0.00004 0.00162 0.00158 -0.89479 D24 -2.99810 -0.00001 -0.00001 0.00166 0.00165 -2.99644 D25 -3.02828 0.00001 0.00009 0.00188 0.00198 -3.02630 D26 1.15100 0.00001 0.00006 0.00167 0.00174 1.15274 D27 -0.95072 0.00000 0.00009 0.00172 0.00181 -0.94891 D28 1.03993 0.00002 0.00023 0.00101 0.00124 1.04118 D29 -1.08753 0.00002 0.00028 0.00095 0.00124 -1.08630 D30 3.11459 0.00002 0.00024 0.00105 0.00128 3.11587 D31 0.36370 0.00002 -0.00101 0.00075 -0.00025 0.36345 D32 -2.94973 0.00002 -0.00076 0.00013 -0.00063 -2.95036 D33 2.49012 0.00000 -0.00100 0.00086 -0.00015 2.48998 D34 -0.82331 -0.00001 -0.00076 0.00024 -0.00052 -0.82383 D35 -1.79909 -0.00003 -0.00113 0.00095 -0.00017 -1.79926 D36 1.17067 -0.00004 -0.00088 0.00033 -0.00055 1.17012 D37 1.34938 0.00006 0.00098 -0.00047 0.00051 1.34990 D38 -0.72897 -0.00001 0.00096 -0.00069 0.00027 -0.72870 D39 -2.74781 0.00000 0.00103 -0.00077 0.00027 -2.74754 D40 0.67876 0.00000 0.00020 -0.00118 -0.00097 0.67779 D41 -1.38763 0.00000 0.00024 -0.00129 -0.00105 -1.38868 D42 2.80367 0.00000 0.00021 -0.00115 -0.00094 2.80272 D43 -2.63425 -0.00001 0.00045 -0.00180 -0.00135 -2.63560 D44 1.58255 -0.00001 0.00048 -0.00191 -0.00143 1.58112 D45 -0.50934 -0.00001 0.00045 -0.00177 -0.00132 -0.51066 D46 1.58382 0.00001 -0.00013 0.00008 -0.00005 1.58377 D47 -1.67271 -0.00011 -0.00430 -0.00009 -0.00438 -1.67710 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006525 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-5.112530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.850511 -1.544893 -1.824584 2 6 0 0.834174 -1.890503 -0.792847 3 1 0 0.014829 -2.598919 -0.676658 4 1 0 1.772051 -2.404519 -0.585856 5 6 0 0.673696 -0.721891 0.168689 6 6 0 -0.598276 0.083747 -0.164889 7 1 0 -0.518949 0.456276 -1.192117 8 6 0 -1.863087 -0.680892 -0.028105 9 1 0 -1.884845 -1.569927 0.586005 10 6 0 -3.135734 -0.122871 -0.541775 11 1 0 -2.987123 0.398183 -1.490159 12 1 0 -3.553185 0.614392 0.154275 13 1 0 -3.886578 -0.899531 -0.682569 14 6 0 0.707704 -1.174449 1.621174 15 1 0 -0.049313 -1.934977 1.802517 16 1 0 0.527586 -0.339056 2.295234 17 1 0 1.682310 -1.606165 1.843234 18 8 0 1.825888 0.139961 0.097759 19 8 0 1.991009 0.648996 -1.218741 20 1 0 1.478377 1.468909 -1.169691 21 8 0 -0.755034 1.236435 0.685105 22 8 0 0.123379 2.280715 0.258626 23 1 0 0.874473 2.145003 0.849035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088207 0.000000 3 H 1.768352 1.089348 0.000000 4 H 1.767099 1.089344 1.770273 0.000000 5 C 2.163732 1.521828 2.161470 2.146383 0.000000 6 C 2.739716 2.518712 2.799018 3.462244 1.542155 7 H 2.506016 2.738199 3.144015 3.714887 2.159230 8 C 3.367113 3.053393 2.761525 4.061553 2.544736 9 H 3.646058 3.065464 2.502380 3.929719 2.727536 10 C 4.422431 4.352899 4.009371 5.412413 3.921141 11 H 4.314490 4.508507 4.319273 5.596663 4.172282 12 H 5.288756 5.140083 4.873042 6.166016 4.433101 13 H 4.915354 4.824903 4.255459 5.856144 4.642445 14 C 3.468554 2.521156 2.790917 2.741694 1.521735 15 H 3.757354 2.741978 2.567341 3.040092 2.159563 16 H 4.304791 3.469471 3.768559 3.757061 2.165664 17 H 3.761454 2.783722 3.180552 2.558496 2.145540 18 O 2.735963 2.428880 3.373591 2.635262 1.440612 19 O 2.545767 2.822890 3.840324 3.126090 2.353637 20 H 3.147396 3.441316 4.351123 3.928174 2.690423 21 O 4.075795 3.806267 4.142104 4.610645 2.478507 22 O 4.416306 4.360033 4.969644 5.038123 3.053945 23 H 4.556769 4.356915 5.056829 4.854143 2.953347 6 7 8 9 10 6 C 0.000000 7 H 1.095567 0.000000 8 C 1.484294 2.110635 0.000000 9 H 2.225700 3.022067 1.080735 0.000000 10 C 2.573602 2.757883 1.481510 2.220491 0.000000 11 H 2.749873 2.486782 2.136694 3.065767 1.092253 12 H 3.019095 3.323305 2.137160 2.782264 1.096498 13 H 3.470988 3.665893 2.137905 2.462853 1.089399 14 C 2.545322 3.475421 3.093976 2.819448 4.533892 15 H 2.871810 3.860891 2.865953 2.232116 4.278484 16 H 2.738345 3.726849 3.351130 3.202550 4.638455 17 H 3.476986 4.279318 4.114351 3.782398 5.576914 18 O 2.438998 2.694828 3.781293 4.114807 5.009568 19 O 2.852106 2.517487 4.247384 4.816946 5.228533 20 H 2.690871 2.239473 4.134035 4.860890 4.921185 21 O 1.440747 2.046545 2.326498 3.026873 3.003444 22 O 2.350918 2.417812 3.577622 4.355179 4.127915 23 H 2.728700 2.993280 4.031041 4.635053 4.812417 11 12 13 14 15 11 H 0.000000 12 H 1.752523 0.000000 13 H 1.773494 1.761653 0.000000 14 C 5.079893 4.848394 5.146867 0.000000 15 H 4.991601 4.636065 4.687473 1.088285 0.000000 16 H 5.217844 4.705896 5.354090 1.088431 1.767073 17 H 6.077213 5.932441 6.155609 1.088828 1.763035 18 O 5.074764 5.400250 5.858474 2.301912 3.275354 19 O 4.991831 5.711782 6.101757 3.610670 4.468538 20 H 4.603243 5.272542 5.884686 3.920485 4.770146 21 O 3.227485 2.915196 4.029820 2.971227 3.435769 22 O 4.034526 4.037901 5.203803 3.759805 4.492825 23 H 4.840985 4.735991 5.855134 3.412150 4.290541 16 17 18 19 20 16 H 0.000000 17 H 1.772923 0.000000 18 O 2.596909 2.473106 0.000000 19 O 3.932667 3.815329 1.421110 0.000000 20 H 4.022244 4.309917 1.869036 0.968223 0.000000 21 O 2.592258 3.919475 2.865028 3.392708 2.912462 22 O 3.342806 4.477620 2.739934 2.886722 2.129587 23 H 2.895232 3.963873 2.343032 2.785747 2.212930 21 22 23 21 O 0.000000 22 O 1.429690 0.000000 23 H 1.872875 0.964957 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.902213 -1.518419 -1.821324 2 6 0 0.891573 -1.863546 -0.789351 3 1 0 0.090596 -2.592982 -0.675174 4 1 0 1.841856 -2.352789 -0.578932 5 6 0 0.697614 -0.698775 0.170674 6 6 0 -0.593840 0.073188 -0.167645 7 1 0 -0.520949 0.446870 -1.194931 8 6 0 -1.838731 -0.724045 -0.034246 9 1 0 -1.839289 -1.612874 0.580547 10 6 0 -3.123830 -0.199771 -0.552447 11 1 0 -2.985801 0.324251 -1.500796 12 1 0 -3.562581 0.526897 0.141640 13 1 0 -3.853726 -0.995840 -0.694976 14 6 0 0.738738 -1.149180 1.623644 15 1 0 0.001216 -1.929037 1.803218 16 1 0 0.534751 -0.318247 2.296416 17 1 0 1.723543 -1.555182 1.849179 18 8 0 1.827180 0.192753 0.102687 19 8 0 1.983209 0.704908 -1.213712 20 1 0 1.449232 1.511222 -1.166995 21 8 0 -0.783308 1.222051 0.680864 22 8 0 0.068963 2.288539 0.256302 23 1 0 0.821438 2.172897 0.849219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5964324 1.1009087 0.8727632 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5469722637 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5311054627 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000051 -0.000038 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159103309 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001611 0.000000508 0.000009667 2 6 0.000008039 0.000001365 0.000011287 3 1 0.000003090 0.000005332 0.000004296 4 1 -0.000002151 0.000000626 0.000002084 5 6 -0.000001899 -0.000049723 -0.000005318 6 6 -0.000025549 0.000031969 0.000009450 7 1 -0.000004699 -0.000004759 -0.000012562 8 6 0.000018153 -0.000010677 -0.000004602 9 1 -0.000003368 0.000009109 0.000005820 10 6 0.000004779 0.000009918 -0.000004319 11 1 0.000001892 -0.000000609 0.000008702 12 1 -0.000003114 -0.000010010 0.000001924 13 1 0.000000400 -0.000003686 -0.000005731 14 6 -0.000004692 0.000007869 -0.000000509 15 1 0.000004004 0.000003772 0.000000748 16 1 -0.000003134 -0.000001829 0.000000516 17 1 -0.000001262 0.000002608 0.000002105 18 8 0.000039488 -0.000025584 0.000007611 19 8 -0.000005123 0.000017944 -0.000005859 20 1 0.000001095 0.000002522 -0.000015562 21 8 0.000011218 -0.000003977 -0.000017656 22 8 -0.000043669 -0.000013033 -0.000028574 23 1 0.000004890 0.000030346 0.000036485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049723 RMS 0.000014480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092303 RMS 0.000019056 Search for a local minimum. Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.82D-07 DEPred=-5.11D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.02D-02 DXMaxT set to 1.95D-01 ITU= 0 1 -1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00103 0.00184 0.00345 0.00759 0.00900 Eigenvalues --- 0.00981 0.01109 0.01820 0.02486 0.04193 Eigenvalues --- 0.04563 0.05300 0.05504 0.05565 0.05707 Eigenvalues --- 0.05722 0.06336 0.07090 0.07141 0.07295 Eigenvalues --- 0.08251 0.09468 0.15780 0.15842 0.15887 Eigenvalues --- 0.15989 0.16001 0.16006 0.16018 0.16039 Eigenvalues --- 0.16125 0.16175 0.16348 0.17127 0.17886 Eigenvalues --- 0.19185 0.21491 0.22063 0.23634 0.27945 Eigenvalues --- 0.29411 0.30346 0.31727 0.33314 0.33410 Eigenvalues --- 0.33644 0.33990 0.34102 0.34140 0.34241 Eigenvalues --- 0.34278 0.34317 0.34380 0.34530 0.34821 Eigenvalues --- 0.35526 0.36083 0.38666 0.39615 0.46515 Eigenvalues --- 0.48837 0.53716 0.59472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.17739593D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28945 -0.40019 0.16539 -0.07271 0.01806 Iteration 1 RMS(Cart)= 0.00128076 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 -0.00001 -0.00001 0.00000 -0.00001 2.05640 R2 2.05857 0.00000 -0.00001 -0.00001 -0.00001 2.05856 R3 2.05856 0.00000 0.00000 0.00000 -0.00001 2.05856 R4 2.87584 -0.00002 0.00004 -0.00005 0.00000 2.87584 R5 2.91425 0.00005 -0.00001 0.00012 0.00011 2.91436 R6 2.87566 0.00000 0.00000 0.00002 0.00002 2.87568 R7 2.72236 0.00003 -0.00014 0.00002 -0.00013 2.72224 R8 2.07032 0.00001 0.00000 0.00002 0.00002 2.07035 R9 2.80491 -0.00002 -0.00004 -0.00001 -0.00005 2.80486 R10 2.72262 0.00001 0.00008 -0.00006 0.00002 2.72264 R11 2.04229 -0.00001 0.00000 -0.00001 -0.00002 2.04227 R12 2.79965 0.00000 -0.00002 0.00001 -0.00001 2.79964 R13 2.06406 -0.00001 0.00000 -0.00002 -0.00002 2.06404 R14 2.07208 0.00000 -0.00001 0.00000 -0.00001 2.07207 R15 2.05867 0.00000 -0.00001 0.00002 0.00001 2.05867 R16 2.05656 0.00000 0.00000 -0.00001 -0.00001 2.05655 R17 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R18 2.05759 0.00000 0.00000 0.00001 0.00000 2.05759 R19 2.68551 0.00003 -0.00001 0.00004 0.00003 2.68554 R20 1.82968 0.00000 0.00001 0.00000 0.00001 1.82969 R21 2.70172 -0.00001 -0.00001 -0.00002 -0.00003 2.70169 R22 1.82350 0.00003 -0.00006 0.00007 0.00002 1.82352 A1 1.89542 0.00000 0.00001 0.00002 0.00002 1.89544 A2 1.89345 0.00000 0.00001 0.00001 0.00002 1.89347 A3 1.93558 -0.00001 -0.00007 -0.00005 -0.00012 1.93546 A4 1.89699 0.00000 0.00000 0.00001 0.00001 1.89700 A5 1.93122 -0.00001 0.00002 0.00000 0.00002 1.93124 A6 1.91036 0.00001 0.00003 0.00002 0.00005 1.91041 A7 1.92993 0.00000 -0.00010 0.00006 -0.00004 1.92989 A8 1.95234 0.00000 -0.00003 0.00000 -0.00003 1.95231 A9 1.92192 -0.00001 0.00006 -0.00006 -0.00001 1.92191 A10 1.96087 -0.00001 -0.00005 0.00000 -0.00005 1.96082 A11 1.91398 0.00002 0.00011 -0.00001 0.00009 1.91407 A12 1.77934 0.00000 0.00004 0.00001 0.00005 1.77939 A13 1.89730 0.00000 0.00005 0.00002 0.00007 1.89736 A14 1.99740 -0.00003 -0.00004 0.00007 0.00002 1.99742 A15 1.96069 0.00008 0.00011 -0.00001 0.00010 1.96079 A16 1.89998 0.00001 0.00002 -0.00005 -0.00003 1.89995 A17 1.86397 -0.00001 -0.00005 0.00002 -0.00004 1.86394 A18 1.83908 -0.00005 -0.00008 -0.00005 -0.00013 1.83894 A19 2.08667 0.00001 0.00002 0.00004 0.00006 2.08673 A20 2.10135 -0.00002 -0.00002 -0.00005 -0.00007 2.10128 A21 2.08239 0.00000 0.00003 -0.00004 -0.00001 2.08238 A22 1.94320 0.00000 0.00000 -0.00001 0.00000 1.94320 A23 1.93928 0.00000 0.00002 -0.00002 0.00000 1.93927 A24 1.94802 0.00000 -0.00002 0.00003 0.00001 1.94803 A25 1.85691 0.00000 -0.00002 0.00001 0.00000 1.85690 A26 1.89827 0.00000 0.00001 0.00001 0.00003 1.89830 A27 1.87444 0.00000 0.00000 -0.00003 -0.00003 1.87441 A28 1.92979 0.00000 0.00000 0.00001 0.00001 1.92980 A29 1.93816 0.00001 0.00000 0.00003 0.00003 1.93819 A30 1.90984 0.00000 -0.00006 0.00001 -0.00005 1.90979 A31 1.89448 0.00000 0.00007 -0.00001 0.00006 1.89454 A32 1.88764 0.00000 -0.00001 -0.00004 -0.00005 1.88759 A33 1.90302 0.00000 0.00000 -0.00001 -0.00001 1.90300 A34 1.93139 0.00000 0.00004 -0.00002 0.00002 1.93141 A35 1.76693 0.00003 -0.00001 0.00002 0.00000 1.76693 A36 1.91936 0.00009 0.00006 -0.00005 0.00001 1.91937 A37 1.76501 0.00002 -0.00003 0.00003 0.00001 1.76501 D1 0.98436 0.00001 0.00076 0.00031 0.00108 0.98544 D2 -3.09912 0.00000 0.00060 0.00036 0.00095 -3.09817 D3 -1.13362 -0.00001 0.00066 0.00034 0.00099 -1.13262 D4 -1.12020 0.00001 0.00079 0.00033 0.00112 -1.11909 D5 1.07950 0.00000 0.00062 0.00037 0.00099 1.08049 D6 3.04500 0.00000 0.00068 0.00035 0.00103 3.04603 D7 3.07284 0.00001 0.00075 0.00031 0.00106 3.07390 D8 -1.01064 0.00000 0.00059 0.00035 0.00094 -1.00970 D9 0.95486 0.00000 0.00065 0.00033 0.00098 0.95584 D10 -1.03636 0.00001 0.00036 -0.00014 0.00022 -1.03614 D11 1.09164 0.00000 0.00039 -0.00015 0.00024 1.09188 D12 -3.09534 -0.00002 0.00033 -0.00017 0.00016 -3.09518 D13 3.05191 0.00001 0.00051 -0.00019 0.00033 3.05224 D14 -1.10327 0.00001 0.00055 -0.00019 0.00035 -1.10292 D15 0.99294 -0.00002 0.00048 -0.00022 0.00027 0.99320 D16 1.08631 0.00001 0.00044 -0.00019 0.00024 1.08656 D17 -3.06887 0.00000 0.00047 -0.00020 0.00027 -3.06860 D18 -0.97267 -0.00003 0.00041 -0.00022 0.00018 -0.97248 D19 -0.97333 0.00000 0.00072 0.00037 0.00109 -0.97224 D20 -3.07747 0.00000 0.00063 0.00035 0.00098 -3.07649 D21 1.10407 0.00000 0.00067 0.00034 0.00101 1.10507 D22 1.20935 -0.00001 0.00052 0.00045 0.00097 1.21032 D23 -0.89479 -0.00001 0.00043 0.00043 0.00086 -0.89393 D24 -2.99644 -0.00001 0.00047 0.00041 0.00089 -2.99555 D25 -3.02630 0.00001 0.00064 0.00044 0.00108 -3.02522 D26 1.15274 0.00001 0.00055 0.00042 0.00097 1.15371 D27 -0.94891 0.00001 0.00060 0.00040 0.00100 -0.94791 D28 1.04118 0.00000 0.00049 0.00010 0.00059 1.04177 D29 -1.08630 0.00000 0.00051 0.00008 0.00059 -1.08571 D30 3.11587 0.00000 0.00050 0.00008 0.00058 3.11646 D31 0.36345 0.00002 -0.00105 -0.00031 -0.00136 0.36209 D32 -2.95036 0.00001 -0.00084 -0.00064 -0.00148 -2.95184 D33 2.48998 0.00000 -0.00100 -0.00028 -0.00128 2.48870 D34 -0.82383 0.00000 -0.00079 -0.00061 -0.00140 -0.82523 D35 -1.79926 -0.00003 -0.00109 -0.00031 -0.00140 -1.80066 D36 1.17012 -0.00004 -0.00089 -0.00064 -0.00153 1.16859 D37 1.34990 0.00003 0.00079 0.00002 0.00081 1.35071 D38 -0.72870 0.00000 0.00071 -0.00001 0.00070 -0.72801 D39 -2.74754 0.00001 0.00075 0.00006 0.00081 -2.74673 D40 0.67779 -0.00001 -0.00014 -0.00080 -0.00093 0.67686 D41 -1.38868 0.00000 -0.00013 -0.00079 -0.00092 -1.38960 D42 2.80272 0.00000 -0.00013 -0.00076 -0.00090 2.80183 D43 -2.63560 -0.00001 0.00007 -0.00112 -0.00105 -2.63665 D44 1.58112 -0.00001 0.00007 -0.00111 -0.00104 1.58008 D45 -0.51066 -0.00001 0.00007 -0.00108 -0.00101 -0.51167 D46 1.58377 0.00000 -0.00018 0.00007 -0.00011 1.58366 D47 -1.67710 -0.00007 -0.00394 0.00004 -0.00391 -1.68100 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005865 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-3.294276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.852173 -1.545357 -1.824468 2 6 0 0.834552 -1.891033 -0.792781 3 1 0 0.014579 -2.598850 -0.677440 4 1 0 1.771847 -2.405732 -0.584867 5 6 0 0.673923 -0.722267 0.168543 6 6 0 -0.598022 0.083348 -0.165464 7 1 0 -0.518638 0.455545 -1.192821 8 6 0 -1.862883 -0.681127 -0.028515 9 1 0 -1.884514 -1.570639 0.584890 10 6 0 -3.135700 -0.122293 -0.540867 11 1 0 -2.987383 0.400376 -1.488395 12 1 0 -3.552974 0.613768 0.156553 13 1 0 -3.886572 -0.898736 -0.682737 14 6 0 0.707472 -1.174666 1.621100 15 1 0 -0.048937 -1.935878 1.802066 16 1 0 0.526278 -0.339385 2.295003 17 1 0 1.682334 -1.605521 1.843719 18 8 0 1.826153 0.139435 0.097778 19 8 0 1.991224 0.648898 -1.218580 20 1 0 1.478609 1.468812 -1.169245 21 8 0 -0.754971 1.236346 0.684095 22 8 0 0.122701 2.280875 0.256755 23 1 0 0.872614 2.148106 0.849345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088200 0.000000 3 H 1.768356 1.089341 0.000000 4 H 1.767103 1.089341 1.770269 0.000000 5 C 2.163641 1.521828 2.161478 2.146419 0.000000 6 C 2.740080 2.518725 2.798497 3.462325 1.542213 7 H 2.506333 2.738171 3.143130 3.715216 2.159341 8 C 3.368066 3.053544 2.761092 4.061410 2.544781 9 H 3.646244 3.064955 2.501449 3.928700 2.727395 10 C 4.424462 4.353711 4.009519 5.412951 3.921283 11 H 4.317524 4.510169 4.320276 5.598292 4.172642 12 H 5.290707 5.140588 4.872771 6.166101 4.433035 13 H 4.917049 4.825534 4.255514 5.856477 4.642622 14 C 3.468471 2.521142 2.791360 2.741297 1.521747 15 H 3.757160 2.741495 2.567395 3.038662 2.159578 16 H 4.304720 3.469446 3.768612 3.756978 2.165694 17 H 3.761433 2.784131 3.181879 2.558590 2.145517 18 O 2.735359 2.428820 3.373569 2.635684 1.440545 19 O 2.545445 2.823197 3.840289 3.127376 2.353611 20 H 3.147532 3.441670 4.350992 3.929323 2.690358 21 O 4.075987 3.806343 4.141825 4.610836 2.478649 22 O 4.416296 4.360398 4.969520 5.039077 3.054585 23 H 4.559754 4.360352 5.059732 4.858295 2.956690 6 7 8 9 10 6 C 0.000000 7 H 1.095580 0.000000 8 C 1.484268 2.110598 0.000000 9 H 2.225706 3.021803 1.080725 0.000000 10 C 2.573524 2.758251 1.481507 2.220474 0.000000 11 H 2.749491 2.486988 2.136680 3.065899 1.092241 12 H 3.019401 3.324611 2.137150 2.781882 1.096494 13 H 3.470825 3.665684 2.137914 2.463042 1.089403 14 C 2.545334 3.475498 3.093790 2.819382 4.533383 15 H 2.872271 3.861200 2.866326 2.232545 4.278613 16 H 2.738001 3.726751 3.350166 3.201935 4.636741 17 H 3.476940 4.279351 4.114405 3.782627 5.576707 18 O 2.439071 2.695110 3.781304 4.114690 5.009626 19 O 2.851858 2.517431 4.247277 4.816658 5.228707 20 H 2.690629 2.239702 4.133894 4.860643 4.921211 21 O 1.440760 2.046538 2.326368 3.027355 3.002383 22 O 2.350923 2.417523 3.577343 4.355542 4.126572 23 H 2.730537 2.995127 4.032139 4.636891 4.811859 11 12 13 14 15 11 H 0.000000 12 H 1.752508 0.000000 13 H 1.773505 1.761636 0.000000 14 C 5.079535 4.847143 5.146751 0.000000 15 H 4.991962 4.635373 4.688001 1.088278 0.000000 16 H 5.216048 4.703378 5.352855 1.088425 1.767102 17 H 6.077242 5.931292 6.155911 1.088830 1.763001 18 O 5.074856 5.400320 5.858518 2.301916 3.275284 19 O 4.992103 5.712299 6.101704 3.610705 4.468515 20 H 4.603096 5.273108 5.884483 3.920288 4.770116 21 O 3.225248 2.914572 4.029111 2.971481 3.436765 22 O 4.031681 4.037311 5.202581 3.760872 4.494269 23 H 4.839335 4.734975 5.854945 3.415215 4.293701 16 17 18 19 20 16 H 0.000000 17 H 1.772914 0.000000 18 O 2.597448 2.472622 0.000000 19 O 3.932942 3.815166 1.421126 0.000000 20 H 4.022129 4.309406 1.869058 0.968230 0.000000 21 O 2.592209 3.919361 2.865167 3.392176 2.911664 22 O 3.344112 4.478278 2.740946 2.886406 2.128710 23 H 2.897842 3.966629 2.347094 2.788410 2.214356 21 22 23 21 O 0.000000 22 O 1.429674 0.000000 23 H 1.872871 0.964966 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.905013 -1.517075 -1.821742 2 6 0 0.893127 -1.862943 -0.790038 3 1 0 0.091913 -2.592332 -0.677289 4 1 0 1.843092 -2.352462 -0.578846 5 6 0 0.698183 -0.698726 0.170459 6 6 0 -0.593635 0.072673 -0.168022 7 1 0 -0.520728 0.446698 -1.195195 8 6 0 -1.838140 -0.725201 -0.035150 9 1 0 -1.838139 -1.614881 0.578393 10 6 0 -3.123654 -0.200544 -0.551920 11 1 0 -2.986117 0.325748 -1.499068 12 1 0 -3.562736 0.524246 0.143915 13 1 0 -3.853097 -0.996733 -0.696131 14 6 0 0.738871 -1.149853 1.623230 15 1 0 0.002399 -1.930916 1.801830 16 1 0 0.533221 -0.319593 2.296318 17 1 0 1.724107 -1.554555 1.849233 18 8 0 1.827285 0.193350 0.103368 19 8 0 1.983166 0.706831 -1.212549 20 1 0 1.448731 1.512809 -1.165137 21 8 0 -0.784103 1.221210 0.680727 22 8 0 0.066873 2.288681 0.256094 23 1 0 0.818053 2.176024 0.851238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5964427 1.1010134 0.8726453 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5376239171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5217578893 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000088 -0.000283 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159103638 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000683 -0.000002358 0.000002422 2 6 0.000003045 0.000008770 0.000007444 3 1 0.000001905 -0.000001588 0.000002473 4 1 0.000000470 0.000002735 0.000003575 5 6 -0.000021485 -0.000034686 -0.000006216 6 6 -0.000003670 0.000030245 0.000013951 7 1 0.000002961 -0.000007000 -0.000005904 8 6 0.000005850 -0.000015034 0.000000140 9 1 -0.000002351 0.000002443 0.000007949 10 6 0.000000775 0.000008749 -0.000005999 11 1 0.000001586 -0.000000006 0.000005151 12 1 -0.000004743 -0.000010045 0.000001922 13 1 0.000000960 -0.000005920 -0.000006021 14 6 0.000003029 0.000009201 -0.000005358 15 1 -0.000003868 0.000002578 0.000001414 16 1 -0.000002107 0.000001536 0.000001286 17 1 -0.000000818 0.000002799 0.000002305 18 8 0.000024562 0.000015590 0.000005116 19 8 -0.000002291 0.000004806 -0.000006380 20 1 0.000002221 -0.000007381 -0.000000897 21 8 0.000005122 -0.000016393 -0.000017941 22 8 -0.000007347 0.000002552 -0.000003560 23 1 -0.000004488 0.000008406 0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034686 RMS 0.000009123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032060 RMS 0.000006533 Search for a local minimum. Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.29D-07 DEPred=-3.29D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.39D-03 DXMaxT set to 1.95D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00090 0.00196 0.00345 0.00641 0.00855 Eigenvalues --- 0.00974 0.01347 0.02029 0.02506 0.04168 Eigenvalues --- 0.04569 0.05265 0.05521 0.05568 0.05708 Eigenvalues --- 0.05721 0.06343 0.07070 0.07135 0.07294 Eigenvalues --- 0.08204 0.09506 0.15778 0.15855 0.15940 Eigenvalues --- 0.15981 0.16000 0.16001 0.16011 0.16030 Eigenvalues --- 0.16137 0.16199 0.16401 0.17139 0.18245 Eigenvalues --- 0.19239 0.21110 0.21810 0.23732 0.27792 Eigenvalues --- 0.29399 0.30730 0.31812 0.33385 0.33499 Eigenvalues --- 0.33845 0.34024 0.34121 0.34209 0.34266 Eigenvalues --- 0.34284 0.34313 0.34386 0.34588 0.34947 Eigenvalues --- 0.35585 0.36247 0.38577 0.39733 0.46272 Eigenvalues --- 0.51057 0.54434 0.56535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.18437828D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27797 -0.19764 -0.08366 0.00595 -0.00261 Iteration 1 RMS(Cart)= 0.00078148 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00000 0.00000 0.00001 0.00000 2.05640 R2 2.05856 0.00000 -0.00001 0.00001 0.00000 2.05856 R3 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R4 2.87584 -0.00001 0.00001 -0.00002 -0.00001 2.87583 R5 2.91436 0.00000 0.00003 0.00000 0.00003 2.91439 R6 2.87568 -0.00001 0.00001 -0.00001 -0.00001 2.87568 R7 2.72224 0.00003 -0.00007 0.00004 -0.00003 2.72220 R8 2.07035 0.00000 0.00001 0.00001 0.00001 2.07036 R9 2.80486 0.00000 -0.00002 0.00003 0.00001 2.80487 R10 2.72264 -0.00001 0.00003 -0.00005 -0.00002 2.72262 R11 2.04227 0.00000 0.00000 0.00001 0.00001 2.04228 R12 2.79964 0.00000 -0.00001 0.00001 0.00001 2.79965 R13 2.06404 0.00000 -0.00001 -0.00001 -0.00002 2.06402 R14 2.07207 0.00000 0.00000 0.00000 0.00000 2.07208 R15 2.05867 0.00000 0.00000 0.00002 0.00002 2.05869 R16 2.05655 0.00000 0.00000 0.00001 0.00001 2.05655 R17 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R18 2.05759 0.00000 0.00000 0.00000 0.00001 2.05760 R19 2.68554 0.00000 0.00000 -0.00001 0.00000 2.68554 R20 1.82969 -0.00001 0.00001 0.00000 0.00001 1.82969 R21 2.70169 0.00000 -0.00001 0.00000 -0.00001 2.70168 R22 1.82352 0.00000 0.00000 0.00000 0.00000 1.82352 A1 1.89544 0.00000 0.00001 0.00000 0.00000 1.89545 A2 1.89347 0.00000 0.00001 0.00000 0.00001 1.89348 A3 1.93546 0.00000 -0.00005 0.00000 -0.00005 1.93541 A4 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A5 1.93124 0.00000 0.00000 0.00002 0.00002 1.93126 A6 1.91041 0.00000 0.00003 -0.00001 0.00001 1.91042 A7 1.92989 0.00000 -0.00003 0.00001 -0.00002 1.92988 A8 1.95231 0.00000 -0.00001 0.00002 0.00001 1.95232 A9 1.92191 0.00000 0.00001 0.00001 0.00002 1.92194 A10 1.96082 -0.00001 -0.00003 -0.00004 -0.00006 1.96075 A11 1.91407 0.00001 0.00004 -0.00001 0.00003 1.91410 A12 1.77939 0.00000 0.00002 0.00000 0.00002 1.77942 A13 1.89736 0.00000 0.00003 -0.00003 0.00000 1.89737 A14 1.99742 -0.00002 -0.00001 -0.00003 -0.00004 1.99738 A15 1.96079 0.00002 0.00004 0.00000 0.00004 1.96082 A16 1.89995 0.00001 -0.00001 0.00000 0.00000 1.89995 A17 1.86394 0.00000 -0.00001 0.00003 0.00001 1.86395 A18 1.83894 -0.00001 -0.00005 0.00004 -0.00001 1.83894 A19 2.08673 0.00001 0.00002 0.00003 0.00004 2.08677 A20 2.10128 -0.00001 -0.00002 -0.00001 -0.00003 2.10124 A21 2.08238 0.00000 0.00000 -0.00003 -0.00003 2.08235 A22 1.94320 0.00000 0.00000 0.00001 0.00001 1.94321 A23 1.93927 0.00000 0.00000 -0.00001 0.00000 1.93927 A24 1.94803 0.00000 0.00000 -0.00001 -0.00001 1.94802 A25 1.85690 0.00000 0.00000 0.00002 0.00002 1.85693 A26 1.89830 0.00000 0.00001 0.00001 0.00002 1.89832 A27 1.87441 0.00000 -0.00001 -0.00003 -0.00005 1.87437 A28 1.92980 0.00000 0.00000 -0.00002 -0.00002 1.92979 A29 1.93819 0.00000 0.00001 0.00001 0.00002 1.93822 A30 1.90979 0.00000 -0.00003 0.00001 -0.00002 1.90977 A31 1.89454 0.00000 0.00003 0.00000 0.00003 1.89457 A32 1.88759 0.00000 -0.00002 0.00000 -0.00002 1.88757 A33 1.90300 0.00000 0.00000 0.00000 0.00000 1.90300 A34 1.93141 -0.00001 0.00002 -0.00002 -0.00001 1.93141 A35 1.76693 0.00000 0.00000 -0.00006 -0.00006 1.76688 A36 1.91937 0.00003 0.00003 0.00003 0.00005 1.91942 A37 1.76501 0.00000 0.00000 0.00002 0.00002 1.76503 D1 0.98544 0.00000 0.00048 0.00009 0.00057 0.98601 D2 -3.09817 0.00000 0.00042 0.00006 0.00048 -3.09769 D3 -1.13262 0.00000 0.00044 0.00008 0.00052 -1.13210 D4 -1.11909 0.00000 0.00050 0.00008 0.00058 -1.11851 D5 1.08049 0.00000 0.00044 0.00005 0.00049 1.08098 D6 3.04603 0.00000 0.00046 0.00008 0.00054 3.04657 D7 3.07390 0.00000 0.00048 0.00008 0.00055 3.07446 D8 -1.00970 0.00000 0.00041 0.00005 0.00046 -1.00924 D9 0.95584 0.00000 0.00044 0.00008 0.00051 0.95635 D10 -1.03614 0.00000 0.00010 0.00002 0.00012 -1.03603 D11 1.09188 0.00000 0.00011 -0.00002 0.00009 1.09197 D12 -3.09518 -0.00001 0.00007 0.00001 0.00008 -3.09510 D13 3.05224 0.00000 0.00015 0.00001 0.00017 3.05241 D14 -1.10292 0.00000 0.00017 -0.00003 0.00014 -1.10278 D15 0.99320 -0.00001 0.00013 0.00000 0.00013 0.99333 D16 1.08656 0.00000 0.00012 0.00004 0.00016 1.08671 D17 -3.06860 0.00000 0.00013 -0.00001 0.00013 -3.06848 D18 -0.97248 -0.00001 0.00009 0.00002 0.00012 -0.97237 D19 -0.97224 0.00000 0.00048 0.00003 0.00051 -0.97172 D20 -3.07649 0.00000 0.00043 0.00004 0.00047 -3.07602 D21 1.10507 0.00000 0.00045 0.00003 0.00047 1.10555 D22 1.21032 0.00000 0.00042 0.00003 0.00045 1.21077 D23 -0.89393 0.00000 0.00037 0.00004 0.00041 -0.89352 D24 -2.99555 0.00000 0.00038 0.00002 0.00041 -2.99515 D25 -3.02522 0.00000 0.00047 0.00000 0.00047 -3.02475 D26 1.15371 0.00000 0.00042 0.00001 0.00043 1.15414 D27 -0.94791 0.00000 0.00043 0.00000 0.00043 -0.94748 D28 1.04177 0.00000 0.00027 -0.00007 0.00020 1.04197 D29 -1.08571 -0.00001 0.00027 -0.00008 0.00018 -1.08553 D30 3.11646 0.00000 0.00027 -0.00004 0.00023 3.11669 D31 0.36209 0.00000 -0.00045 -0.00020 -0.00065 0.36143 D32 -2.95184 0.00000 -0.00050 -0.00033 -0.00082 -2.95267 D33 2.48870 0.00000 -0.00042 -0.00026 -0.00068 2.48802 D34 -0.82523 -0.00001 -0.00046 -0.00039 -0.00085 -0.82608 D35 -1.80066 -0.00001 -0.00046 -0.00021 -0.00067 -1.80133 D36 1.16859 -0.00001 -0.00050 -0.00033 -0.00084 1.16775 D37 1.35071 0.00001 0.00029 0.00001 0.00031 1.35102 D38 -0.72801 0.00000 0.00024 0.00003 0.00027 -0.72773 D39 -2.74673 0.00000 0.00028 0.00000 0.00028 -2.74645 D40 0.67686 -0.00001 -0.00033 -0.00099 -0.00133 0.67553 D41 -1.38960 -0.00001 -0.00033 -0.00103 -0.00136 -1.39097 D42 2.80183 -0.00001 -0.00032 -0.00098 -0.00130 2.80053 D43 -2.63665 -0.00001 -0.00038 -0.00111 -0.00149 -2.63814 D44 1.58008 -0.00001 -0.00038 -0.00115 -0.00153 1.57855 D45 -0.51167 -0.00001 -0.00036 -0.00109 -0.00146 -0.51313 D46 1.58366 0.00000 -0.00004 0.00007 0.00003 1.58369 D47 -1.68100 -0.00002 -0.00155 -0.00001 -0.00156 -1.68257 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003512 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-5.122659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.853002 -1.545633 -1.824395 2 6 0 0.834708 -1.891294 -0.792716 3 1 0 0.014402 -2.598795 -0.677794 4 1 0 1.771697 -2.406343 -0.584294 5 6 0 0.674019 -0.722416 0.168456 6 6 0 -0.597890 0.083186 -0.165788 7 1 0 -0.518449 0.455157 -1.193231 8 6 0 -1.862758 -0.681270 -0.028747 9 1 0 -1.884305 -1.571008 0.584340 10 6 0 -3.135706 -0.122047 -0.540357 11 1 0 -2.987461 0.402235 -1.486995 12 1 0 -3.553358 0.612688 0.158238 13 1 0 -3.886288 -0.898536 -0.683578 14 6 0 0.707289 -1.174650 1.621068 15 1 0 -0.048875 -1.936153 1.801854 16 1 0 0.525585 -0.339380 2.294849 17 1 0 1.682249 -1.605122 1.844012 18 8 0 1.826277 0.139226 0.097767 19 8 0 1.991394 0.648750 -1.218560 20 1 0 1.478826 1.468693 -1.169128 21 8 0 -0.754900 1.236353 0.683511 22 8 0 0.122494 2.280971 0.255835 23 1 0 0.871911 2.149411 0.849318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088200 0.000000 3 H 1.768360 1.089343 0.000000 4 H 1.767109 1.089341 1.770274 0.000000 5 C 2.163603 1.521823 2.161489 2.146425 0.000000 6 C 2.740277 2.518719 2.798228 3.462347 1.542228 7 H 2.506473 2.738115 3.142647 3.715340 2.159363 8 C 3.368506 3.053544 2.760778 4.061253 2.544764 9 H 3.646299 3.064620 2.500882 3.928083 2.727286 10 C 4.425511 4.354091 4.009533 5.413183 3.921335 11 H 4.319397 4.511239 4.321131 5.599336 4.172744 12 H 5.291993 5.140949 4.872523 6.166207 4.433207 13 H 4.917426 4.825483 4.255150 5.856291 4.642563 14 C 3.468440 2.521143 2.791603 2.741104 1.521743 15 H 3.757070 2.741263 2.567440 3.037970 2.159565 16 H 4.304698 3.469445 3.768670 3.756940 2.165710 17 H 3.761437 2.784341 3.182548 2.558638 2.145504 18 O 2.735091 2.428822 3.373596 2.635926 1.440528 19 O 2.545248 2.823312 3.840245 3.127963 2.353590 20 H 3.147569 3.441814 4.350909 3.929848 2.690316 21 O 4.076075 3.806346 4.141659 4.610884 2.478682 22 O 4.416322 4.360562 4.969454 5.039504 3.054857 23 H 4.560970 4.361760 5.060915 4.860016 2.958061 6 7 8 9 10 6 C 0.000000 7 H 1.095588 0.000000 8 C 1.484272 2.110605 0.000000 9 H 2.225739 3.021699 1.080729 0.000000 10 C 2.573506 2.758521 1.481510 2.220459 0.000000 11 H 2.749078 2.486990 2.136686 3.066116 1.092231 12 H 3.019959 3.325951 2.137151 2.781336 1.096496 13 H 3.470655 3.665320 2.137916 2.463286 1.089413 14 C 2.545289 3.475482 3.093615 2.819266 4.533028 15 H 2.872414 3.861268 2.866357 2.232593 4.278488 16 H 2.737790 3.726660 3.349652 3.201611 4.635804 17 H 3.476883 4.279330 4.114342 3.782624 5.576506 18 O 2.439096 2.695224 3.781296 4.114617 5.009665 19 O 2.851768 2.517425 4.247245 4.816514 5.228885 20 H 2.690552 2.239854 4.133883 4.860564 4.921352 21 O 1.440747 2.046542 2.326357 3.027650 3.001889 22 O 2.350953 2.417478 3.577301 4.355789 4.126049 23 H 2.731307 2.995932 4.032638 4.637721 4.811623 11 12 13 14 15 11 H 0.000000 12 H 1.752518 0.000000 13 H 1.773519 1.761617 0.000000 14 C 5.079153 4.846396 5.146706 0.000000 15 H 4.991981 4.634594 4.688258 1.088281 0.000000 16 H 5.214770 4.702054 5.352412 1.088427 1.767125 17 H 6.077112 5.930607 6.156021 1.088834 1.762995 18 O 5.074714 5.400768 5.858401 2.301922 3.275256 19 O 4.992176 5.713242 6.101430 3.610706 4.468481 20 H 4.602835 5.274231 5.884215 3.920168 4.770071 21 O 3.223535 2.914831 4.028930 2.971521 3.437143 22 O 4.029755 4.037893 5.202124 3.761271 4.494850 23 H 4.837948 4.735199 5.854931 3.416442 4.294998 16 17 18 19 20 16 H 0.000000 17 H 1.772915 0.000000 18 O 2.597698 2.472421 0.000000 19 O 3.933070 3.815083 1.421125 0.000000 20 H 4.022056 4.309145 1.869018 0.968232 0.000000 21 O 2.592100 3.919239 2.865180 3.391943 2.911320 22 O 3.344593 4.478489 2.741339 2.886308 2.128369 23 H 2.898894 3.967692 2.348721 2.789506 2.214915 21 22 23 21 O 0.000000 22 O 1.429669 0.000000 23 H 1.872880 0.964965 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.906320 -1.516569 -1.821873 2 6 0 0.893726 -1.862738 -0.790277 3 1 0 0.092313 -2.592021 -0.678240 4 1 0 1.843474 -2.352477 -0.578620 5 6 0 0.698377 -0.698726 0.170380 6 6 0 -0.593530 0.072488 -0.168250 7 1 0 -0.520533 0.446597 -1.195395 8 6 0 -1.837890 -0.725666 -0.035642 9 1 0 -1.837674 -1.615746 0.577327 10 6 0 -3.123605 -0.200746 -0.551653 11 1 0 -2.986199 0.327455 -1.497746 12 1 0 -3.563255 0.522417 0.145517 13 1 0 -3.852570 -0.997084 -0.697517 14 6 0 0.738726 -1.150102 1.623079 15 1 0 0.002653 -1.931654 1.801201 16 1 0 0.532325 -0.320103 2.296261 17 1 0 1.724111 -1.554277 1.849395 18 8 0 1.827328 0.193546 0.103736 19 8 0 1.983281 0.707500 -1.211987 20 1 0 1.448718 1.513380 -1.164302 21 8 0 -0.784390 1.220908 0.680547 22 8 0 0.066125 2.288762 0.255970 23 1 0 0.816737 2.177286 0.852050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5964751 1.1010631 0.8725891 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5349257161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5190599893 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 0.000054 -0.000096 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159103701 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000034 -0.000003695 0.000001714 2 6 0.000005256 0.000009791 0.000005126 3 1 0.000004446 -0.000001826 0.000002576 4 1 0.000000985 0.000002858 0.000002867 5 6 -0.000028870 -0.000021038 -0.000001558 6 6 0.000010182 0.000018917 0.000006787 7 1 0.000002505 -0.000006048 -0.000002294 8 6 0.000000258 -0.000002607 0.000001926 9 1 -0.000000907 0.000003744 0.000004927 10 6 -0.000000004 0.000007002 -0.000006148 11 1 0.000001525 -0.000001232 0.000005663 12 1 -0.000005324 -0.000010910 0.000000430 13 1 0.000001041 -0.000005844 -0.000005457 14 6 0.000008081 0.000002542 -0.000002671 15 1 -0.000003120 0.000004745 0.000003387 16 1 -0.000001319 0.000000919 -0.000000769 17 1 -0.000002195 0.000003049 0.000002720 18 8 0.000015376 0.000018826 0.000007198 19 8 -0.000003815 0.000007752 -0.000005423 20 1 0.000003212 -0.000009432 -0.000002824 21 8 -0.000005893 -0.000016292 -0.000009063 22 8 0.000001273 0.000006723 -0.000002205 23 1 -0.000002724 -0.000007944 -0.000006909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028870 RMS 0.000007601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022659 RMS 0.000005210 Search for a local minimum. Step number 19 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.31D-08 DEPred=-5.12D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.76D-03 DXMaxT set to 1.95D-01 ITU= 0 0 0 1 -1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00085 0.00162 0.00344 0.00411 0.00853 Eigenvalues --- 0.00973 0.01526 0.02311 0.02814 0.04275 Eigenvalues --- 0.04564 0.05314 0.05526 0.05574 0.05715 Eigenvalues --- 0.05721 0.06325 0.07087 0.07132 0.07296 Eigenvalues --- 0.08269 0.09514 0.15760 0.15846 0.15953 Eigenvalues --- 0.15993 0.15998 0.16001 0.16016 0.16053 Eigenvalues --- 0.16164 0.16209 0.16486 0.17133 0.18218 Eigenvalues --- 0.19344 0.21306 0.22054 0.23801 0.27953 Eigenvalues --- 0.29413 0.30599 0.31875 0.33367 0.33414 Eigenvalues --- 0.33611 0.33932 0.34082 0.34163 0.34244 Eigenvalues --- 0.34278 0.34316 0.34393 0.34518 0.35070 Eigenvalues --- 0.35884 0.36301 0.38462 0.39697 0.46438 Eigenvalues --- 0.52098 0.55524 0.59021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.88299211D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.88364 -0.76719 -0.20575 0.15376 -0.06446 Iteration 1 RMS(Cart)= 0.00112584 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00000 0.00001 0.00000 0.00001 2.05641 R2 2.05856 0.00000 0.00001 -0.00001 0.00000 2.05856 R3 2.05856 0.00000 0.00001 0.00000 0.00001 2.05857 R4 2.87583 -0.00001 -0.00001 -0.00002 -0.00003 2.87580 R5 2.91439 -0.00001 0.00005 0.00001 0.00006 2.91445 R6 2.87568 0.00000 0.00000 -0.00001 -0.00001 2.87567 R7 2.72220 0.00002 -0.00001 0.00003 0.00002 2.72222 R8 2.07036 0.00000 0.00001 0.00001 0.00003 2.07039 R9 2.80487 0.00000 0.00002 -0.00002 0.00001 2.80487 R10 2.72262 -0.00002 -0.00004 -0.00004 -0.00008 2.72253 R11 2.04228 0.00000 0.00001 0.00000 0.00002 2.04230 R12 2.79965 0.00000 0.00001 0.00000 0.00001 2.79966 R13 2.06402 -0.00001 -0.00002 -0.00002 -0.00004 2.06398 R14 2.07208 0.00000 0.00001 0.00000 0.00001 2.07209 R15 2.05869 0.00000 0.00003 0.00002 0.00004 2.05874 R16 2.05655 0.00000 0.00001 0.00000 0.00001 2.05656 R17 2.05683 0.00000 0.00001 0.00000 0.00001 2.05684 R18 2.05760 0.00000 0.00001 0.00000 0.00001 2.05761 R19 2.68554 0.00001 0.00000 0.00002 0.00002 2.68555 R20 1.82969 -0.00001 0.00002 0.00000 0.00002 1.82971 R21 2.70168 0.00000 -0.00002 -0.00002 -0.00004 2.70164 R22 1.82352 0.00000 0.00002 0.00002 0.00003 1.82355 A1 1.89545 0.00000 0.00001 0.00000 0.00000 1.89545 A2 1.89348 0.00000 0.00001 0.00000 0.00001 1.89349 A3 1.93541 0.00000 -0.00004 0.00001 -0.00004 1.93537 A4 1.89700 0.00000 0.00001 -0.00001 0.00000 1.89701 A5 1.93126 0.00000 0.00001 -0.00001 0.00000 1.93126 A6 1.91042 0.00000 0.00001 0.00001 0.00002 1.91044 A7 1.92988 0.00001 -0.00001 0.00004 0.00004 1.92992 A8 1.95232 0.00000 0.00002 0.00001 0.00002 1.95234 A9 1.92194 0.00000 0.00001 -0.00003 -0.00002 1.92192 A10 1.96075 0.00000 -0.00004 0.00000 -0.00004 1.96071 A11 1.91410 0.00000 0.00000 -0.00003 -0.00002 1.91408 A12 1.77942 0.00000 0.00002 0.00000 0.00002 1.77943 A13 1.89737 0.00000 -0.00001 0.00001 0.00000 1.89737 A14 1.99738 0.00000 -0.00001 -0.00003 -0.00004 1.99734 A15 1.96082 -0.00001 -0.00001 0.00003 0.00002 1.96084 A16 1.89995 0.00000 -0.00001 -0.00003 -0.00004 1.89991 A17 1.86395 0.00000 0.00003 0.00004 0.00007 1.86402 A18 1.83894 0.00000 0.00001 0.00000 0.00001 1.83895 A19 2.08677 0.00000 0.00002 0.00002 0.00004 2.08681 A20 2.10124 0.00000 -0.00002 0.00000 -0.00002 2.10123 A21 2.08235 0.00000 -0.00006 -0.00002 -0.00008 2.08227 A22 1.94321 0.00000 0.00002 0.00001 0.00003 1.94324 A23 1.93927 0.00000 -0.00001 0.00002 0.00000 1.93927 A24 1.94802 0.00000 -0.00001 -0.00003 -0.00004 1.94798 A25 1.85693 0.00000 0.00004 0.00003 0.00007 1.85700 A26 1.89832 0.00000 0.00002 0.00002 0.00004 1.89836 A27 1.87437 0.00000 -0.00006 -0.00005 -0.00010 1.87426 A28 1.92979 0.00000 -0.00001 -0.00002 -0.00002 1.92977 A29 1.93822 0.00000 0.00002 -0.00001 0.00002 1.93823 A30 1.90977 0.00000 -0.00001 0.00002 0.00001 1.90978 A31 1.89457 0.00000 0.00003 -0.00002 0.00001 1.89458 A32 1.88757 0.00000 -0.00003 0.00001 -0.00001 1.88756 A33 1.90300 0.00000 -0.00001 0.00001 0.00000 1.90300 A34 1.93141 -0.00001 -0.00001 0.00001 0.00000 1.93140 A35 1.76688 0.00000 -0.00006 0.00007 0.00002 1.76690 A36 1.91942 -0.00002 0.00001 0.00002 0.00003 1.91945 A37 1.76503 -0.00001 0.00003 -0.00007 -0.00004 1.76500 D1 0.98601 0.00000 0.00049 -0.00016 0.00033 0.98633 D2 -3.09769 0.00000 0.00044 -0.00013 0.00032 -3.09737 D3 -1.13210 0.00000 0.00048 -0.00014 0.00034 -1.13176 D4 -1.11851 0.00000 0.00050 -0.00016 0.00035 -1.11816 D5 1.08098 0.00000 0.00046 -0.00012 0.00034 1.08132 D6 3.04657 0.00000 0.00049 -0.00013 0.00036 3.04693 D7 3.07446 0.00000 0.00047 -0.00015 0.00032 3.07478 D8 -1.00924 0.00000 0.00043 -0.00012 0.00032 -1.00892 D9 0.95635 0.00000 0.00047 -0.00013 0.00034 0.95669 D10 -1.03603 0.00000 0.00003 0.00005 0.00008 -1.03594 D11 1.09197 0.00000 0.00001 -0.00001 0.00000 1.09197 D12 -3.09510 0.00000 0.00001 -0.00002 -0.00001 -3.09511 D13 3.05241 0.00000 0.00004 0.00001 0.00005 3.05246 D14 -1.10278 0.00000 0.00002 -0.00005 -0.00003 -1.10282 D15 0.99333 0.00000 0.00002 -0.00006 -0.00004 0.99329 D16 1.08671 0.00000 0.00004 0.00003 0.00007 1.08678 D17 -3.06848 0.00000 0.00002 -0.00003 -0.00001 -3.06849 D18 -0.97237 0.00000 0.00002 -0.00004 -0.00002 -0.97239 D19 -0.97172 -0.00001 0.00051 -0.00024 0.00027 -0.97145 D20 -3.07602 0.00000 0.00046 -0.00020 0.00026 -3.07575 D21 1.10555 0.00000 0.00047 -0.00022 0.00025 1.10579 D22 1.21077 0.00000 0.00048 -0.00018 0.00031 1.21108 D23 -0.89352 0.00000 0.00044 -0.00014 0.00030 -0.89323 D24 -2.99515 0.00000 0.00044 -0.00016 0.00029 -2.99486 D25 -3.02475 0.00000 0.00048 -0.00021 0.00027 -3.02448 D26 1.15414 0.00000 0.00044 -0.00017 0.00026 1.15440 D27 -0.94748 0.00000 0.00044 -0.00019 0.00025 -0.94724 D28 1.04197 0.00000 0.00004 0.00005 0.00009 1.04206 D29 -1.08553 -0.00001 0.00003 0.00003 0.00007 -1.08546 D30 3.11669 0.00000 0.00007 0.00005 0.00012 3.11681 D31 0.36143 0.00000 0.00003 -0.00065 -0.00062 0.36082 D32 -2.95267 0.00000 -0.00038 -0.00062 -0.00100 -2.95367 D33 2.48802 0.00000 0.00000 -0.00069 -0.00068 2.48733 D34 -0.82608 0.00000 -0.00040 -0.00066 -0.00107 -0.82715 D35 -1.80133 0.00000 0.00004 -0.00066 -0.00062 -1.80195 D36 1.16775 0.00000 -0.00037 -0.00064 -0.00100 1.16675 D37 1.35102 0.00000 0.00000 0.00002 0.00002 1.35104 D38 -0.72773 0.00000 0.00000 -0.00003 -0.00003 -0.72776 D39 -2.74645 0.00000 -0.00001 0.00000 -0.00001 -2.74647 D40 0.67553 -0.00001 -0.00133 -0.00129 -0.00263 0.67290 D41 -1.39097 -0.00001 -0.00139 -0.00135 -0.00273 -1.39370 D42 2.80053 -0.00001 -0.00130 -0.00128 -0.00258 2.79796 D43 -2.63814 -0.00001 -0.00173 -0.00126 -0.00300 -2.64113 D44 1.57855 -0.00001 -0.00178 -0.00132 -0.00310 1.57545 D45 -0.51313 -0.00001 -0.00170 -0.00125 -0.00295 -0.51608 D46 1.58369 0.00000 0.00011 -0.00011 0.00000 1.58369 D47 -1.68257 0.00002 -0.00028 0.00024 -0.00003 -1.68260 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006066 0.001800 NO RMS Displacement 0.001126 0.001200 YES Predicted change in Energy=-3.654580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.853694 -1.546004 -1.824224 2 6 0 0.834924 -1.891536 -0.792507 3 1 0 0.014430 -2.598861 -0.677820 4 1 0 1.771734 -2.406741 -0.583641 5 6 0 0.674067 -0.722488 0.168404 6 6 0 -0.597823 0.083080 -0.166149 7 1 0 -0.518282 0.454805 -1.193688 8 6 0 -1.862680 -0.681404 -0.029128 9 1 0 -1.884163 -1.571372 0.583642 10 6 0 -3.135793 -0.121741 -0.539862 11 1 0 -2.987454 0.405445 -1.484847 12 1 0 -3.554541 0.610511 0.160691 13 1 0 -3.885643 -0.898471 -0.685763 14 6 0 0.707107 -1.174407 1.621113 15 1 0 -0.048904 -1.936081 1.801854 16 1 0 0.525021 -0.339053 2.294693 17 1 0 1.682124 -1.604593 1.844392 18 8 0 1.826329 0.139165 0.097695 19 8 0 1.991539 0.648520 -1.218697 20 1 0 1.478952 1.468473 -1.169430 21 8 0 -0.754963 1.236357 0.682900 22 8 0 0.122430 2.280932 0.255192 23 1 0 0.871756 2.149486 0.848844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088203 0.000000 3 H 1.768365 1.089345 0.000000 4 H 1.767121 1.089346 1.770282 0.000000 5 C 2.163565 1.521807 2.161479 2.146427 0.000000 6 C 2.740443 2.518768 2.798118 3.462413 1.542262 7 H 2.506617 2.738144 3.142416 3.715479 2.159402 8 C 3.368767 3.053561 2.760613 4.061187 2.544758 9 H 3.646138 3.064266 2.500335 3.927592 2.727190 10 C 4.426524 4.354606 4.009870 5.413591 3.921425 11 H 4.321775 4.512873 4.323014 5.600931 4.172794 12 H 5.293673 5.141617 4.872445 6.166607 4.433743 13 H 4.916981 4.825072 4.254639 5.855871 4.642362 14 C 3.468418 2.521145 2.791767 2.740989 1.521737 15 H 3.757032 2.741139 2.567502 3.037570 2.159549 16 H 4.304676 3.469444 3.768722 3.756918 2.165720 17 H 3.761446 2.784479 3.182974 2.558674 2.145512 18 O 2.734883 2.428804 3.373601 2.636064 1.440539 19 O 2.545052 2.823346 3.840181 3.128295 2.353603 20 H 3.147503 3.441874 4.350828 3.930159 2.690344 21 O 4.076147 3.806346 4.141547 4.610909 2.478690 22 O 4.416351 4.360597 4.969361 5.039655 3.054893 23 H 4.560950 4.361794 5.060880 4.860162 2.958093 6 7 8 9 10 6 C 0.000000 7 H 1.095602 0.000000 8 C 1.484275 2.110587 0.000000 9 H 2.225773 3.021577 1.080737 0.000000 10 C 2.573500 2.758850 1.481515 2.220421 0.000000 11 H 2.748312 2.486768 2.136697 3.066546 1.092212 12 H 3.021124 3.328281 2.137164 2.780227 1.096503 13 H 3.470331 3.664486 2.137912 2.463759 1.089437 14 C 2.545274 3.475488 3.093566 2.819327 4.532747 15 H 2.872517 3.861337 2.866442 2.232762 4.278357 16 H 2.737649 3.726594 3.349398 3.201636 4.635028 17 H 3.476877 4.279351 4.114364 3.782724 5.576365 18 O 2.439113 2.695274 3.781297 4.114588 5.009711 19 O 2.851732 2.517410 4.247208 4.816369 5.229116 20 H 2.690517 2.239879 4.133856 4.860500 4.921484 21 O 1.440703 2.046564 2.326333 3.027917 3.001321 22 O 2.350925 2.417541 3.577280 4.355978 4.125647 23 H 2.731283 2.996012 4.032606 4.637909 4.811177 11 12 13 14 15 11 H 0.000000 12 H 1.752552 0.000000 13 H 1.773549 1.761574 0.000000 14 C 5.078651 4.845658 5.146957 0.000000 15 H 4.992015 4.633361 4.688863 1.088286 0.000000 16 H 5.213126 4.700900 5.352572 1.088431 1.767138 17 H 6.076927 5.929941 6.156324 1.088840 1.762996 18 O 5.074234 5.401842 5.858081 2.301941 3.275256 19 O 4.992023 5.715169 6.100694 3.610727 4.468478 20 H 4.601989 5.276492 5.883471 3.920164 4.770100 21 O 3.220801 2.915823 4.028882 2.971476 3.437286 22 O 4.026980 4.039722 5.201793 3.761244 4.494966 23 H 4.835421 4.736465 5.854734 3.416397 4.295078 16 17 18 19 20 16 H 0.000000 17 H 1.772921 0.000000 18 O 2.597864 2.472335 0.000000 19 O 3.933177 3.815072 1.421134 0.000000 20 H 4.022099 4.309076 1.869046 0.968243 0.000000 21 O 2.591940 3.919114 2.865198 3.391886 2.911250 22 O 3.344543 4.478338 2.741394 2.886292 2.128330 23 H 2.898884 3.967483 2.348792 2.789540 2.214925 21 22 23 21 O 0.000000 22 O 1.429647 0.000000 23 H 1.872847 0.964982 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.907475 -1.516268 -1.821856 2 6 0 0.894361 -1.862581 -0.790313 3 1 0 0.092882 -2.591870 -0.678775 4 1 0 1.844003 -2.352356 -0.578237 5 6 0 0.698525 -0.698681 0.170355 6 6 0 -0.593471 0.072343 -0.168525 7 1 0 -0.520332 0.446480 -1.195665 8 6 0 -1.837683 -0.726104 -0.036264 9 1 0 -1.837293 -1.616565 0.576166 10 6 0 -3.123624 -0.200861 -0.551399 11 1 0 -2.986209 0.330508 -1.495693 12 1 0 -3.564517 0.519534 0.147860 13 1 0 -3.851677 -0.997519 -0.700215 14 6 0 0.738570 -1.150104 1.623041 15 1 0 0.002783 -1.932004 1.800848 16 1 0 0.531561 -0.320238 2.296206 17 1 0 1.724055 -1.553864 1.849692 18 8 0 1.827319 0.193831 0.104029 19 8 0 1.983409 0.707976 -1.211613 20 1 0 1.448672 1.513754 -1.163947 21 8 0 -0.784765 1.220622 0.680289 22 8 0 0.065595 2.288697 0.256035 23 1 0 0.816072 2.177324 0.852333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5966030 1.1010651 0.8725570 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5369488588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5210831031 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000055 -0.000085 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159103804 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000534 -0.000006002 0.000003101 2 6 0.000003747 0.000006545 -0.000000188 3 1 0.000007113 -0.000002369 0.000001996 4 1 -0.000001659 0.000005022 0.000002362 5 6 -0.000033028 0.000000492 -0.000002051 6 6 0.000021814 -0.000014264 -0.000004157 7 1 0.000004051 -0.000002738 0.000005031 8 6 -0.000006885 0.000009692 0.000006834 9 1 0.000000702 0.000004382 0.000000505 10 6 -0.000001653 0.000003472 -0.000005739 11 1 0.000000821 -0.000003036 0.000006896 12 1 -0.000004460 -0.000012805 -0.000002851 13 1 0.000002168 -0.000004014 -0.000004319 14 6 0.000010901 -0.000003391 0.000002259 15 1 -0.000001885 0.000007802 0.000004117 16 1 -0.000000737 -0.000000796 -0.000002768 17 1 -0.000005341 0.000004640 0.000000798 18 8 0.000011270 0.000022723 0.000003859 19 8 -0.000007063 0.000012432 -0.000001289 20 1 0.000008165 -0.000019214 -0.000000755 21 8 -0.000019780 -0.000014586 -0.000001329 22 8 0.000024087 0.000008875 0.000007988 23 1 -0.000011814 -0.000002862 -0.000020300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033028 RMS 0.000009362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027217 RMS 0.000006744 Search for a local minimum. Step number 20 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.03D-07 DEPred=-3.65D-08 R= 2.83D+00 Trust test= 2.83D+00 RLast= 7.38D-03 DXMaxT set to 1.95D-01 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00044 0.00105 0.00298 0.00346 0.00871 Eigenvalues --- 0.00982 0.01506 0.02255 0.02616 0.04216 Eigenvalues --- 0.04629 0.05386 0.05511 0.05586 0.05715 Eigenvalues --- 0.05727 0.06429 0.07093 0.07132 0.07288 Eigenvalues --- 0.08345 0.09527 0.15772 0.15830 0.15947 Eigenvalues --- 0.15992 0.16001 0.16013 0.16043 0.16057 Eigenvalues --- 0.16166 0.16224 0.16509 0.17153 0.18289 Eigenvalues --- 0.19460 0.21566 0.23332 0.23924 0.27939 Eigenvalues --- 0.29404 0.30624 0.32222 0.33042 0.33420 Eigenvalues --- 0.33619 0.33918 0.34075 0.34166 0.34246 Eigenvalues --- 0.34282 0.34330 0.34403 0.34505 0.35188 Eigenvalues --- 0.36203 0.36781 0.39134 0.39979 0.46599 Eigenvalues --- 0.51878 0.55158 0.66328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.13941591D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.06267 -2.00389 -1.72892 0.45734 0.21281 Iteration 1 RMS(Cart)= 0.00438705 RMS(Int)= 0.00002521 Iteration 2 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 0.00000 0.00003 -0.00003 0.00000 2.05641 R2 2.05856 0.00000 0.00003 -0.00002 0.00000 2.05857 R3 2.05857 0.00000 0.00003 -0.00002 0.00001 2.05858 R4 2.87580 0.00000 -0.00012 0.00002 -0.00011 2.87569 R5 2.91445 -0.00002 0.00015 -0.00005 0.00009 2.91454 R6 2.87567 0.00000 -0.00006 0.00000 -0.00005 2.87561 R7 2.72222 0.00002 0.00020 0.00000 0.00019 2.72242 R8 2.07039 -0.00001 0.00008 -0.00001 0.00007 2.07046 R9 2.80487 0.00000 0.00008 -0.00006 0.00002 2.80490 R10 2.72253 -0.00001 -0.00035 0.00006 -0.00030 2.72224 R11 2.04230 0.00000 0.00006 -0.00002 0.00004 2.04234 R12 2.79966 0.00000 0.00006 -0.00003 0.00002 2.79968 R13 2.06398 -0.00001 -0.00011 -0.00006 -0.00017 2.06381 R14 2.07209 -0.00001 0.00005 -0.00002 0.00002 2.07211 R15 2.05874 0.00000 0.00015 0.00002 0.00017 2.05890 R16 2.05656 0.00000 0.00005 -0.00003 0.00002 2.05658 R17 2.05684 0.00000 0.00003 -0.00002 0.00001 2.05684 R18 2.05761 -0.00001 0.00004 -0.00003 0.00001 2.05762 R19 2.68555 0.00000 0.00004 -0.00001 0.00003 2.68559 R20 1.82971 -0.00002 0.00004 -0.00002 0.00002 1.82973 R21 2.70164 0.00001 -0.00012 0.00007 -0.00005 2.70159 R22 1.82355 -0.00002 0.00009 -0.00001 0.00008 1.82363 A1 1.89545 0.00000 -0.00001 0.00000 -0.00001 1.89544 A2 1.89349 0.00000 0.00001 0.00000 0.00001 1.89350 A3 1.93537 0.00001 -0.00004 0.00002 -0.00002 1.93536 A4 1.89701 0.00000 0.00001 -0.00002 -0.00001 1.89700 A5 1.93126 0.00000 0.00003 -0.00001 0.00003 1.93129 A6 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A7 1.92992 0.00000 0.00016 -0.00001 0.00016 1.93007 A8 1.95234 0.00000 0.00011 -0.00004 0.00007 1.95241 A9 1.92192 0.00000 -0.00005 0.00000 -0.00005 1.92187 A10 1.96071 0.00000 -0.00014 0.00005 -0.00008 1.96063 A11 1.91408 0.00000 -0.00013 0.00002 -0.00011 1.91396 A12 1.77943 0.00000 0.00003 -0.00003 0.00000 1.77943 A13 1.89737 0.00000 -0.00008 0.00003 -0.00005 1.89731 A14 1.99734 0.00001 -0.00016 0.00006 -0.00010 1.99724 A15 1.96084 -0.00001 0.00002 0.00002 0.00004 1.96088 A16 1.89991 0.00000 -0.00012 0.00002 -0.00010 1.89980 A17 1.86402 0.00000 0.00024 -0.00006 0.00018 1.86419 A18 1.83895 0.00000 0.00013 -0.00007 0.00006 1.83901 A19 2.08681 -0.00001 0.00013 -0.00004 0.00010 2.08691 A20 2.10123 0.00001 -0.00004 0.00015 0.00011 2.10134 A21 2.08227 -0.00001 -0.00027 -0.00006 -0.00033 2.08194 A22 1.94324 0.00000 0.00010 0.00003 0.00013 1.94338 A23 1.93927 0.00000 0.00000 0.00005 0.00005 1.93932 A24 1.94798 0.00000 -0.00012 -0.00006 -0.00018 1.94780 A25 1.85700 0.00000 0.00023 0.00007 0.00029 1.85729 A26 1.89836 0.00000 0.00013 0.00003 0.00016 1.89853 A27 1.87426 0.00000 -0.00033 -0.00012 -0.00045 1.87381 A28 1.92977 0.00000 -0.00008 0.00002 -0.00007 1.92970 A29 1.93823 0.00000 0.00005 -0.00003 0.00002 1.93826 A30 1.90978 0.00000 0.00008 -0.00001 0.00007 1.90985 A31 1.89458 0.00000 -0.00002 -0.00002 -0.00004 1.89454 A32 1.88756 0.00000 -0.00002 0.00003 0.00001 1.88757 A33 1.90300 0.00000 -0.00001 0.00001 0.00001 1.90300 A34 1.93140 -0.00001 -0.00006 0.00003 -0.00003 1.93137 A35 1.76690 0.00000 -0.00001 0.00005 0.00004 1.76693 A36 1.91945 -0.00003 0.00008 0.00001 0.00009 1.91954 A37 1.76500 0.00000 -0.00008 0.00007 -0.00001 1.76499 D1 0.98633 0.00000 0.00042 -0.00039 0.00003 0.98637 D2 -3.09737 0.00000 0.00045 -0.00036 0.00009 -3.09728 D3 -1.13176 0.00000 0.00052 -0.00041 0.00011 -1.13166 D4 -1.11816 0.00000 0.00045 -0.00040 0.00004 -1.11812 D5 1.08132 0.00000 0.00047 -0.00037 0.00010 1.08142 D6 3.04693 0.00000 0.00054 -0.00042 0.00011 3.04704 D7 3.07478 0.00000 0.00042 -0.00038 0.00004 3.07482 D8 -1.00892 0.00000 0.00044 -0.00034 0.00010 -1.00882 D9 0.95669 0.00000 0.00051 -0.00040 0.00011 0.95680 D10 -1.03594 0.00000 0.00016 -0.00005 0.00011 -1.03583 D11 1.09197 0.00000 -0.00017 0.00003 -0.00013 1.09183 D12 -3.09511 0.00000 -0.00009 0.00000 -0.00009 -3.09521 D13 3.05246 0.00000 -0.00001 -0.00003 -0.00004 3.05243 D14 -1.10282 0.00000 -0.00034 0.00006 -0.00028 -1.10310 D15 0.99329 0.00000 -0.00026 0.00002 -0.00024 0.99305 D16 1.08678 0.00000 0.00012 -0.00004 0.00008 1.08686 D17 -3.06849 0.00000 -0.00021 0.00005 -0.00016 -3.06866 D18 -0.97239 0.00000 -0.00014 0.00001 -0.00013 -0.97251 D19 -0.97145 -0.00001 0.00019 -0.00035 -0.00016 -0.97162 D20 -3.07575 0.00000 0.00024 -0.00032 -0.00008 -3.07584 D21 1.10579 0.00000 0.00016 -0.00031 -0.00015 1.10564 D22 1.21108 0.00000 0.00038 -0.00035 0.00003 1.21111 D23 -0.89323 0.00000 0.00043 -0.00032 0.00011 -0.89311 D24 -2.99486 0.00000 0.00036 -0.00031 0.00005 -2.99482 D25 -3.02448 0.00000 0.00018 -0.00032 -0.00014 -3.02462 D26 1.15440 0.00000 0.00023 -0.00029 -0.00006 1.15434 D27 -0.94724 0.00000 0.00015 -0.00028 -0.00013 -0.94736 D28 1.04206 0.00000 -0.00018 0.00012 -0.00006 1.04200 D29 -1.08546 -0.00001 -0.00026 0.00011 -0.00015 -1.08561 D30 3.11681 -0.00001 -0.00006 0.00006 0.00000 3.11681 D31 0.36082 -0.00001 -0.00162 -0.00065 -0.00227 0.35855 D32 -2.95367 0.00000 -0.00281 -0.00031 -0.00311 -2.95678 D33 2.48733 0.00000 -0.00192 -0.00056 -0.00248 2.48485 D34 -0.82715 0.00000 -0.00311 -0.00022 -0.00333 -0.83047 D35 -1.80195 0.00000 -0.00163 -0.00066 -0.00230 -1.80425 D36 1.16675 0.00000 -0.00282 -0.00032 -0.00314 1.16361 D37 1.35104 -0.00001 -0.00026 -0.00007 -0.00032 1.35072 D38 -0.72776 0.00000 -0.00032 -0.00007 -0.00039 -0.72815 D39 -2.74647 0.00000 -0.00035 -0.00003 -0.00038 -2.74685 D40 0.67290 -0.00001 -0.00862 -0.00246 -0.01108 0.66182 D41 -1.39370 -0.00001 -0.00897 -0.00260 -0.01157 -1.40527 D42 2.79796 -0.00001 -0.00847 -0.00244 -0.01090 2.78705 D43 -2.64113 0.00000 -0.00976 -0.00211 -0.01188 -2.65301 D44 1.57545 -0.00001 -0.01012 -0.00225 -0.01237 1.56308 D45 -0.51608 0.00000 -0.00961 -0.00209 -0.01170 -0.52778 D46 1.58369 0.00000 0.00011 -0.00011 -0.00001 1.58368 D47 -1.68260 0.00002 0.00180 -0.00003 0.00177 -1.68083 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.023441 0.001800 NO RMS Displacement 0.004387 0.001200 NO Predicted change in Energy=-1.382372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.854799 -1.547401 -1.823580 2 6 0 0.835514 -1.892225 -0.791634 3 1 0 0.015002 -2.599524 -0.676900 4 1 0 1.772245 -2.407241 -0.581915 5 6 0 0.674106 -0.722552 0.168333 6 6 0 -0.597671 0.082862 -0.167247 7 1 0 -0.517703 0.453833 -1.195066 8 6 0 -1.862523 -0.681680 -0.030384 9 1 0 -1.883761 -1.572540 0.581138 10 6 0 -3.136214 -0.120828 -0.538402 11 1 0 -2.987207 0.417849 -1.476672 12 1 0 -3.560066 0.601316 0.169556 13 1 0 -3.882706 -0.898760 -0.695355 14 6 0 0.706534 -1.173320 1.621382 15 1 0 -0.049614 -1.934820 1.802349 16 1 0 0.524136 -0.337454 2.294248 17 1 0 1.681430 -1.603381 1.845472 18 8 0 1.826407 0.139208 0.097459 19 8 0 1.992129 0.647531 -1.219285 20 1 0 1.479440 1.467486 -1.170926 21 8 0 -0.755216 1.236492 0.680980 22 8 0 0.122611 2.280743 0.253455 23 1 0 0.872193 2.148430 0.846659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088205 0.000000 3 H 1.768360 1.089347 0.000000 4 H 1.767134 1.089352 1.770282 0.000000 5 C 2.163503 1.521749 2.161449 2.146383 0.000000 6 C 2.740596 2.518897 2.798269 3.462523 1.542311 7 H 2.506737 2.738237 3.142493 3.715584 2.159432 8 C 3.368808 3.053576 2.760654 4.061193 2.544729 9 H 3.644587 3.062868 2.498531 3.926296 2.726824 10 C 4.428880 4.356213 4.011642 5.415029 3.921745 11 H 4.329383 4.518729 4.330985 5.606612 4.172741 12 H 5.299114 5.144196 4.872676 6.168441 4.436309 13 H 4.913001 4.822638 4.252654 5.853789 4.641286 14 C 3.468384 2.521132 2.791841 2.740952 1.521708 15 H 3.757050 2.741170 2.567622 3.037609 2.159485 16 H 4.304628 3.469429 3.768806 3.756875 2.165712 17 H 3.761436 2.784480 3.183025 2.558642 2.145543 18 O 2.734788 2.428800 3.373644 2.636074 1.440642 19 O 2.544880 2.823296 3.840127 3.128294 2.353677 20 H 3.147328 3.441824 4.350771 3.930163 2.690436 21 O 4.076154 3.806295 4.141509 4.610830 2.478634 22 O 4.416431 4.360516 4.969321 5.039478 3.054698 23 H 4.559567 4.360303 5.059553 4.858504 2.956671 6 7 8 9 10 6 C 0.000000 7 H 1.095639 0.000000 8 C 1.484287 2.110549 0.000000 9 H 2.225863 3.021126 1.080759 0.000000 10 C 2.573606 2.760080 1.481528 2.220242 0.000000 11 H 2.745303 2.485769 2.136732 3.068195 1.092120 12 H 3.026222 3.337652 2.137219 2.775796 1.096516 13 H 3.468996 3.660938 2.137861 2.465602 1.089524 14 C 2.545219 3.475452 3.093558 2.819772 4.532011 15 H 2.872406 3.861252 2.866341 2.233092 4.277473 16 H 2.737531 3.726510 3.349410 3.202835 4.633464 17 H 3.476888 4.279390 4.114362 3.782867 5.575886 18 O 2.439138 2.695266 3.781323 4.114532 5.009944 19 O 2.851788 2.517411 4.247191 4.815886 5.230093 20 H 2.690528 2.239788 4.133820 4.860309 4.922101 21 O 1.440546 2.046586 2.326274 3.028901 2.999726 22 O 2.350846 2.417812 3.577328 4.356684 4.124866 23 H 2.730399 2.995347 4.032047 4.638039 4.809911 11 12 13 14 15 11 H 0.000000 12 H 1.752682 0.000000 13 H 1.773650 1.761362 0.000000 14 C 5.076759 4.843657 5.148182 0.000000 15 H 4.991641 4.628311 4.690899 1.088298 0.000000 16 H 5.207672 4.698543 5.354722 1.088435 1.767126 17 H 6.076033 5.928124 6.157264 1.088848 1.763016 18 O 5.072120 5.406739 5.856612 2.301996 3.275316 19 O 4.991270 5.723450 6.097475 3.610768 4.468504 20 H 4.598494 5.286186 5.880297 3.920233 4.770121 21 O 3.210517 2.920990 4.029242 2.971240 3.436941 22 O 4.016800 4.048410 5.201158 3.760685 4.494409 23 H 4.825737 4.743095 5.854249 3.414918 4.293717 16 17 18 19 20 16 H 0.000000 17 H 1.772935 0.000000 18 O 2.597883 2.472484 0.000000 19 O 3.933207 3.815216 1.421152 0.000000 20 H 4.022169 4.309255 1.869094 0.968253 0.000000 21 O 2.591656 3.918949 2.865189 3.392018 2.911460 22 O 3.343803 4.477818 2.741064 2.886424 2.128669 23 H 2.897634 3.965927 2.347083 2.788383 2.214291 21 22 23 21 O 0.000000 22 O 1.429622 0.000000 23 H 1.872843 0.965023 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.909749 -1.515917 -1.821640 2 6 0 0.895940 -1.862275 -0.790119 3 1 0 0.094718 -2.591957 -0.679292 4 1 0 1.845638 -2.351613 -0.577257 5 6 0 0.698760 -0.698530 0.170371 6 6 0 -0.593340 0.072037 -0.169372 7 1 0 -0.519605 0.446194 -1.196502 8 6 0 -1.837246 -0.727089 -0.038207 9 1 0 -1.836386 -1.618867 0.572343 10 6 0 -3.123876 -0.200854 -0.550636 11 1 0 -2.986080 0.342742 -1.487781 12 1 0 -3.570136 0.508603 0.156379 13 1 0 -3.848115 -0.998812 -0.711274 14 6 0 0.737921 -1.149836 1.623087 15 1 0 0.002269 -1.932004 1.800345 16 1 0 0.530037 -0.320032 2.296066 17 1 0 1.723381 -1.553218 1.850554 18 8 0 1.827233 0.194614 0.104852 19 8 0 1.984037 0.708742 -1.210731 20 1 0 1.448846 1.514261 -1.163560 21 8 0 -0.785785 1.219974 0.679379 22 8 0 0.064691 2.288399 0.256320 23 1 0 0.815319 2.176061 0.852314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5971050 1.1009888 0.8724665 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5464482790 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5305820840 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000163 -0.000173 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159104066 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000473 -0.000008587 0.000004167 2 6 0.000001044 -0.000006664 -0.000013937 3 1 0.000011405 -0.000001299 0.000001659 4 1 -0.000005130 0.000007100 0.000001015 5 6 -0.000016735 0.000061464 0.000003594 6 6 0.000040050 -0.000103001 -0.000039968 7 1 0.000004028 0.000006750 0.000018399 8 6 -0.000015448 0.000041864 0.000014211 9 1 0.000003887 0.000003542 -0.000010433 10 6 -0.000001710 -0.000006449 -0.000001396 11 1 -0.000000978 -0.000006736 0.000005964 12 1 -0.000002609 -0.000012241 -0.000009225 13 1 0.000003326 -0.000000141 -0.000000494 14 6 0.000010047 -0.000017487 0.000016195 15 1 0.000003256 0.000012193 0.000006188 16 1 0.000000682 -0.000002731 -0.000005176 17 1 -0.000008700 0.000007009 -0.000002511 18 8 -0.000007824 -0.000001267 -0.000006980 19 8 -0.000011452 0.000019161 0.000010593 20 1 0.000014530 -0.000028016 -0.000002849 21 8 -0.000037633 0.000018713 0.000027762 22 8 0.000055264 0.000000460 0.000016237 23 1 -0.000038828 0.000016365 -0.000033015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103001 RMS 0.000021874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049288 RMS 0.000010736 Search for a local minimum. Step number 21 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.62D-07 DEPred=-1.38D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 2.93D-02 DXMaxT set to 1.95D-01 ITU= 0 0 0 0 0 1 -1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00034 0.00088 0.00285 0.00346 0.00941 Eigenvalues --- 0.01008 0.01372 0.01938 0.02539 0.04243 Eigenvalues --- 0.04647 0.05379 0.05508 0.05580 0.05714 Eigenvalues --- 0.05725 0.06544 0.07087 0.07132 0.07283 Eigenvalues --- 0.08350 0.09560 0.15781 0.15831 0.15956 Eigenvalues --- 0.15991 0.16003 0.16012 0.16050 0.16079 Eigenvalues --- 0.16163 0.16231 0.16496 0.17160 0.18307 Eigenvalues --- 0.19614 0.21606 0.23696 0.24784 0.28102 Eigenvalues --- 0.29432 0.30883 0.31985 0.33245 0.33451 Eigenvalues --- 0.33732 0.33920 0.34076 0.34162 0.34248 Eigenvalues --- 0.34287 0.34336 0.34410 0.34523 0.35157 Eigenvalues --- 0.36120 0.36937 0.39447 0.40344 0.46930 Eigenvalues --- 0.51417 0.54335 0.67630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.83647751D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.24941 -5.01469 3.83500 0.75666 -0.82638 Iteration 1 RMS(Cart)= 0.00271792 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 0.00000 -0.00003 0.00002 -0.00001 2.05640 R2 2.05857 -0.00001 -0.00002 0.00000 -0.00002 2.05855 R3 2.05858 -0.00001 -0.00003 0.00001 -0.00001 2.05856 R4 2.87569 0.00002 -0.00002 0.00004 0.00002 2.87571 R5 2.91454 -0.00003 -0.00003 -0.00006 -0.00009 2.91446 R6 2.87561 0.00001 -0.00001 0.00002 0.00001 2.87562 R7 2.72242 -0.00001 0.00006 -0.00006 0.00000 2.72242 R8 2.07046 -0.00002 0.00001 0.00002 0.00002 2.07048 R9 2.80490 0.00000 -0.00004 -0.00001 -0.00004 2.80485 R10 2.72224 0.00004 -0.00004 0.00004 0.00001 2.72224 R11 2.04234 -0.00001 -0.00002 0.00001 -0.00001 2.04233 R12 2.79968 0.00000 -0.00001 0.00001 -0.00001 2.79967 R13 2.06381 -0.00001 -0.00010 0.00001 -0.00009 2.06372 R14 2.07211 -0.00001 -0.00003 0.00000 -0.00002 2.07209 R15 2.05890 0.00000 0.00005 0.00002 0.00007 2.05897 R16 2.05658 -0.00001 -0.00002 0.00001 -0.00001 2.05657 R17 2.05684 -0.00001 -0.00002 0.00001 -0.00001 2.05684 R18 2.05762 -0.00001 -0.00003 0.00001 -0.00002 2.05761 R19 2.68559 -0.00001 0.00000 -0.00001 -0.00001 2.68557 R20 1.82973 -0.00003 -0.00004 0.00001 -0.00003 1.82971 R21 2.70159 0.00003 0.00007 -0.00005 0.00002 2.70161 R22 1.82363 -0.00005 -0.00002 -0.00003 -0.00005 1.82358 A1 1.89544 -0.00001 0.00000 -0.00001 -0.00001 1.89543 A2 1.89350 0.00000 0.00000 -0.00002 -0.00002 1.89348 A3 1.93536 0.00001 0.00001 0.00005 0.00007 1.93542 A4 1.89700 0.00000 -0.00003 -0.00001 -0.00004 1.89696 A5 1.93129 0.00001 0.00004 0.00003 0.00006 1.93135 A6 1.91044 0.00000 -0.00002 -0.00004 -0.00006 1.91038 A7 1.93007 -0.00001 0.00001 0.00000 0.00001 1.93008 A8 1.95241 0.00000 -0.00003 0.00005 0.00002 1.95243 A9 1.92187 0.00000 0.00000 -0.00004 -0.00004 1.92183 A10 1.96063 0.00001 0.00001 0.00004 0.00005 1.96067 A11 1.91396 0.00001 0.00002 -0.00004 -0.00002 1.91394 A12 1.77943 0.00000 -0.00002 0.00000 -0.00002 1.77942 A13 1.89731 -0.00001 0.00000 -0.00005 -0.00005 1.89726 A14 1.99724 0.00002 0.00006 0.00005 0.00011 1.99736 A15 1.96088 0.00001 0.00006 0.00001 0.00007 1.96095 A16 1.89980 0.00000 0.00001 -0.00002 -0.00002 1.89979 A17 1.86419 -0.00001 -0.00006 -0.00007 -0.00013 1.86406 A18 1.83901 -0.00002 -0.00007 0.00007 0.00000 1.83900 A19 2.08691 -0.00001 0.00002 0.00008 0.00010 2.08701 A20 2.10134 0.00003 0.00015 0.00001 0.00016 2.10150 A21 2.08194 -0.00001 -0.00013 0.00001 -0.00011 2.08182 A22 1.94338 0.00000 0.00005 0.00000 0.00005 1.94343 A23 1.93932 0.00001 0.00005 0.00006 0.00011 1.93943 A24 1.94780 0.00000 -0.00008 -0.00004 -0.00012 1.94768 A25 1.85729 0.00000 0.00011 0.00000 0.00011 1.85740 A26 1.89853 0.00000 0.00007 0.00001 0.00008 1.89861 A27 1.87381 0.00000 -0.00020 -0.00002 -0.00022 1.87359 A28 1.92970 0.00001 0.00001 0.00003 0.00004 1.92974 A29 1.93826 0.00000 -0.00001 -0.00004 -0.00005 1.93821 A30 1.90985 0.00000 0.00000 0.00002 0.00002 1.90987 A31 1.89454 0.00000 -0.00003 -0.00003 -0.00006 1.89448 A32 1.88757 0.00000 0.00002 0.00003 0.00005 1.88762 A33 1.90300 0.00000 0.00001 -0.00001 0.00000 1.90300 A34 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A35 1.76693 0.00000 -0.00002 0.00002 0.00000 1.76693 A36 1.91954 -0.00002 -0.00001 -0.00005 -0.00006 1.91948 A37 1.76499 0.00001 0.00012 -0.00015 -0.00003 1.76496 D1 0.98637 0.00000 -0.00026 -0.00054 -0.00079 0.98557 D2 -3.09728 0.00000 -0.00025 -0.00046 -0.00071 -3.09799 D3 -1.13166 0.00000 -0.00029 -0.00045 -0.00075 -1.13240 D4 -1.11812 -0.00001 -0.00028 -0.00058 -0.00086 -1.11898 D5 1.08142 0.00000 -0.00028 -0.00050 -0.00078 1.08064 D6 3.04704 -0.00001 -0.00032 -0.00050 -0.00082 3.04623 D7 3.07482 0.00000 -0.00026 -0.00056 -0.00082 3.07401 D8 -1.00882 0.00000 -0.00025 -0.00048 -0.00073 -1.00956 D9 0.95680 0.00000 -0.00029 -0.00047 -0.00077 0.95603 D10 -1.03583 0.00000 0.00001 0.00006 0.00007 -1.03576 D11 1.09183 0.00001 0.00006 0.00004 0.00009 1.09193 D12 -3.09521 0.00000 0.00006 0.00017 0.00023 -3.09498 D13 3.05243 0.00000 0.00003 -0.00002 0.00001 3.05243 D14 -1.10310 0.00001 0.00008 -0.00005 0.00003 -1.10307 D15 0.99305 0.00000 0.00007 0.00009 0.00016 0.99321 D16 1.08686 -0.00001 0.00004 -0.00002 0.00001 1.08688 D17 -3.06866 0.00000 0.00008 -0.00005 0.00003 -3.06862 D18 -0.97251 0.00000 0.00008 0.00009 0.00017 -0.97235 D19 -0.97162 0.00000 -0.00029 -0.00071 -0.00100 -0.97262 D20 -3.07584 0.00000 -0.00025 -0.00066 -0.00091 -3.07675 D21 1.10564 0.00000 -0.00026 -0.00064 -0.00089 1.10475 D22 1.21111 -0.00001 -0.00029 -0.00065 -0.00094 1.21017 D23 -0.89311 -0.00001 -0.00025 -0.00060 -0.00085 -0.89396 D24 -2.99482 0.00000 -0.00025 -0.00058 -0.00083 -2.99565 D25 -3.02462 0.00000 -0.00027 -0.00068 -0.00095 -3.02557 D26 1.15434 0.00000 -0.00023 -0.00063 -0.00086 1.15348 D27 -0.94736 0.00000 -0.00023 -0.00061 -0.00084 -0.94820 D28 1.04200 -0.00001 0.00010 -0.00023 -0.00014 1.04186 D29 -1.08561 0.00000 0.00007 -0.00017 -0.00011 -1.08572 D30 3.11681 -0.00001 0.00006 -0.00020 -0.00014 3.11666 D31 0.35855 0.00000 -0.00168 -0.00193 -0.00361 0.35494 D32 -2.95678 0.00000 -0.00140 -0.00125 -0.00265 -2.95943 D33 2.48485 0.00000 -0.00164 -0.00197 -0.00361 2.48125 D34 -0.83047 0.00001 -0.00136 -0.00129 -0.00265 -0.83313 D35 -1.80425 -0.00001 -0.00174 -0.00203 -0.00377 -1.80802 D36 1.16361 -0.00001 -0.00146 -0.00135 -0.00281 1.16080 D37 1.35072 -0.00001 0.00020 0.00012 0.00033 1.35104 D38 -0.72815 0.00000 0.00021 0.00022 0.00043 -0.72772 D39 -2.74685 0.00001 0.00026 0.00025 0.00051 -2.74634 D40 0.66182 0.00000 -0.00482 -0.00101 -0.00583 0.65600 D41 -1.40527 -0.00001 -0.00502 -0.00105 -0.00607 -1.41134 D42 2.78705 -0.00001 -0.00475 -0.00103 -0.00578 2.78127 D43 -2.65301 0.00000 -0.00453 -0.00033 -0.00485 -2.65786 D44 1.56308 0.00000 -0.00473 -0.00037 -0.00510 1.55798 D45 -0.52778 0.00000 -0.00446 -0.00035 -0.00481 -0.53259 D46 1.58368 0.00000 -0.00008 0.00010 0.00002 1.58370 D47 -1.68083 -0.00001 -0.00101 -0.00011 -0.00112 -1.68195 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.014245 0.001800 NO RMS Displacement 0.002718 0.001200 NO Predicted change in Energy=-2.808854D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.855025 -1.548418 -1.823204 2 6 0 0.836093 -1.892729 -0.791083 3 1 0 0.016075 -2.600515 -0.675906 4 1 0 1.773169 -2.407056 -0.581252 5 6 0 0.674167 -0.722716 0.168402 6 6 0 -0.597475 0.082470 -0.168021 7 1 0 -0.517055 0.452999 -1.195977 8 6 0 -1.862416 -0.681923 -0.031381 9 1 0 -1.883245 -1.574401 0.577780 10 6 0 -3.136515 -0.119938 -0.537103 11 1 0 -2.987426 0.425387 -1.471456 12 1 0 -3.562746 0.596410 0.175283 13 1 0 -3.881347 -0.898252 -0.700182 14 6 0 0.706085 -1.172922 1.621641 15 1 0 -0.050696 -1.933719 1.802888 16 1 0 0.524227 -0.336618 2.294102 17 1 0 1.680624 -1.603604 1.846046 18 8 0 1.826436 0.139097 0.097651 19 8 0 1.992740 0.646782 -1.219258 20 1 0 1.479986 1.466718 -1.171540 21 8 0 -0.755404 1.236582 0.679485 22 8 0 0.122238 2.280754 0.251349 23 1 0 0.871322 2.149636 0.845402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088201 0.000000 3 H 1.768343 1.089338 0.000000 4 H 1.767114 1.089345 1.770244 0.000000 5 C 2.163558 1.521762 2.161497 2.146342 0.000000 6 C 2.740289 2.518875 2.798714 3.462434 1.542264 7 H 2.506330 2.738136 3.143032 3.715229 2.159363 8 C 3.368372 3.053710 2.761365 4.061516 2.544766 9 H 3.641912 3.061032 2.496408 3.925051 2.726411 10 C 4.430237 4.357626 4.013895 5.416442 3.922037 11 H 4.334059 4.522817 4.337050 5.610567 4.173074 12 H 5.301975 5.145820 4.873686 6.169695 4.437519 13 H 4.910918 4.821980 4.253021 5.853561 4.640901 14 C 3.468449 2.521162 2.791569 2.741257 1.521713 15 H 3.757303 2.741671 2.567780 3.038857 2.159514 16 H 4.304659 3.469453 3.768872 3.756890 2.165677 17 H 3.761390 2.784111 3.181949 2.558490 2.145556 18 O 2.735147 2.428774 3.373614 2.635648 1.440642 19 O 2.545201 2.823169 3.840231 3.127490 2.353669 20 H 3.147426 3.441690 4.350985 3.929443 2.690429 21 O 4.075924 3.806313 4.141929 4.610773 2.478655 22 O 4.416255 4.360529 4.969694 5.039281 3.054888 23 H 4.560408 4.361196 5.060609 4.859229 2.957635 6 7 8 9 10 6 C 0.000000 7 H 1.095652 0.000000 8 C 1.484265 2.110528 0.000000 9 H 2.225904 3.020438 1.080754 0.000000 10 C 2.573697 2.761149 1.481523 2.220161 0.000000 11 H 2.743794 2.485837 2.136726 3.068834 1.092072 12 H 3.028998 3.343225 2.137281 2.774014 1.096504 13 H 3.468260 3.659256 2.137797 2.466329 1.089561 14 C 2.545225 3.475437 3.093664 2.820542 4.531503 15 H 2.872014 3.860972 2.865984 2.233435 4.276404 16 H 2.737864 3.726716 3.350100 3.205275 4.632893 17 H 3.476930 4.279406 4.114287 3.782924 5.575436 18 O 2.439084 2.695173 3.781316 4.114405 5.010078 19 O 2.851799 2.517372 4.247203 4.815211 5.230913 20 H 2.690546 2.239731 4.133796 4.860025 4.922608 21 O 1.440549 2.046502 2.326256 3.030511 2.998319 22 O 2.350810 2.417465 3.577183 4.357837 4.123645 23 H 2.730854 2.995563 4.032344 4.639797 4.808850 11 12 13 14 15 11 H 0.000000 12 H 1.752709 0.000000 13 H 1.773690 1.761238 0.000000 14 C 5.075812 4.842046 5.148868 0.000000 15 H 4.991101 4.624407 4.691635 1.088292 0.000000 16 H 5.204977 4.697157 5.356328 1.088430 1.767076 17 H 6.075633 5.926588 6.157623 1.088839 1.763040 18 O 5.071225 5.409107 5.855887 2.301983 3.275366 19 O 4.991460 5.728063 6.096020 3.610750 4.468555 20 H 4.596966 5.291551 5.878703 3.920266 4.770029 21 O 3.204139 2.923219 4.028959 2.971417 3.436489 22 O 4.010044 4.052395 5.200017 3.761178 4.494325 23 H 4.819834 4.745791 5.853743 3.416028 4.294262 16 17 18 19 20 16 H 0.000000 17 H 1.772925 0.000000 18 O 2.597393 2.472884 0.000000 19 O 3.932849 3.815461 1.421144 0.000000 20 H 4.021961 4.309635 1.869077 0.968240 0.000000 21 O 2.592181 3.919408 2.865118 3.391959 2.911395 22 O 3.344409 4.478824 2.741279 2.886404 2.128555 23 H 2.898390 3.967753 2.348114 2.789080 2.214701 21 22 23 21 O 0.000000 22 O 1.429633 0.000000 23 H 1.872815 0.964996 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.911197 -1.514983 -1.821953 2 6 0 0.897737 -1.861591 -0.790514 3 1 0 0.097425 -2.592295 -0.679932 4 1 0 1.848005 -2.349835 -0.577725 5 6 0 0.699179 -0.698347 0.170317 6 6 0 -0.593162 0.071498 -0.169934 7 1 0 -0.518992 0.446030 -1.196909 8 6 0 -1.836719 -0.728301 -0.039813 9 1 0 -1.834989 -1.622134 0.567713 10 6 0 -3.124010 -0.201318 -0.549793 11 1 0 -2.986480 0.349693 -1.482581 12 1 0 -3.573046 0.501487 0.162073 13 1 0 -3.846061 -0.999902 -0.717276 14 6 0 0.737809 -1.150159 1.622895 15 1 0 0.001927 -1.932202 1.799716 16 1 0 0.529848 -0.320522 2.296048 17 1 0 1.723122 -1.553768 1.850557 18 8 0 1.827109 0.195554 0.105790 19 8 0 1.984457 0.710128 -1.209544 20 1 0 1.448727 1.515280 -1.162516 21 8 0 -0.786825 1.219166 0.678909 22 8 0 0.062926 2.288315 0.256188 23 1 0 0.812976 2.177150 0.853086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5974201 1.1009718 0.8723367 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5458144169 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5299483751 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 0.000124 -0.000266 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159104149 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000591 -0.000004701 0.000003884 2 6 -0.000002286 -0.000010515 -0.000008591 3 1 0.000007412 -0.000002302 0.000001650 4 1 -0.000001706 0.000004132 0.000002418 5 6 0.000003516 0.000056423 0.000001874 6 6 0.000018610 -0.000080158 -0.000033809 7 1 0.000002881 0.000005449 0.000011625 8 6 -0.000007064 0.000030853 0.000010110 9 1 0.000003196 0.000001593 -0.000005689 10 6 -0.000000934 -0.000007641 -0.000001866 11 1 -0.000001131 -0.000005195 0.000001634 12 1 -0.000001966 -0.000007103 -0.000006772 13 1 0.000001237 -0.000001855 -0.000000369 14 6 0.000005013 -0.000010882 0.000010434 15 1 0.000001341 0.000007828 0.000002893 16 1 0.000000554 0.000000612 -0.000003869 17 1 -0.000004169 0.000005983 -0.000000248 18 8 -0.000018734 0.000004071 -0.000002507 19 8 -0.000004129 0.000007934 0.000005025 20 1 0.000007415 -0.000018114 0.000000256 21 8 -0.000027915 0.000017500 0.000023335 22 8 0.000031897 0.000004934 0.000014755 23 1 -0.000013630 0.000001155 -0.000026173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080158 RMS 0.000016137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030720 RMS 0.000008506 Search for a local minimum. Step number 22 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.29D-08 DEPred=-2.81D-08 R= 2.95D+00 Trust test= 2.95D+00 RLast= 1.59D-02 DXMaxT set to 1.95D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 -1 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00030 0.00083 0.00285 0.00346 0.00893 Eigenvalues --- 0.00980 0.01458 0.02026 0.02566 0.04214 Eigenvalues --- 0.04686 0.05324 0.05510 0.05576 0.05711 Eigenvalues --- 0.05723 0.06430 0.07089 0.07133 0.07276 Eigenvalues --- 0.08284 0.09540 0.15785 0.15831 0.15944 Eigenvalues --- 0.15986 0.15999 0.16011 0.16039 0.16062 Eigenvalues --- 0.16143 0.16246 0.16471 0.17143 0.18432 Eigenvalues --- 0.19641 0.21480 0.22838 0.24110 0.28048 Eigenvalues --- 0.29430 0.30724 0.31984 0.33350 0.33465 Eigenvalues --- 0.33900 0.34024 0.34089 0.34174 0.34255 Eigenvalues --- 0.34289 0.34341 0.34413 0.34572 0.35288 Eigenvalues --- 0.36164 0.36669 0.38969 0.40195 0.46942 Eigenvalues --- 0.51849 0.55425 0.59902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.36831002D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34688 0.10004 -2.18679 1.42919 0.31068 Iteration 1 RMS(Cart)= 0.00098042 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00000 -0.00001 0.00000 -0.00001 2.05639 R2 2.05855 0.00000 -0.00001 0.00000 -0.00001 2.05854 R3 2.05856 0.00000 -0.00002 0.00001 -0.00001 2.05855 R4 2.87571 0.00002 0.00002 0.00004 0.00006 2.87577 R5 2.91446 -0.00002 -0.00011 0.00001 -0.00010 2.91436 R6 2.87562 0.00001 0.00000 0.00001 0.00001 2.87563 R7 2.72242 -0.00002 0.00006 -0.00008 -0.00002 2.72240 R8 2.07048 -0.00001 -0.00001 0.00000 -0.00001 2.07047 R9 2.80485 -0.00001 -0.00002 -0.00004 -0.00005 2.80480 R10 2.72224 0.00003 0.00002 0.00010 0.00012 2.72236 R11 2.04233 -0.00001 -0.00001 0.00000 -0.00001 2.04232 R12 2.79967 0.00000 -0.00001 0.00000 -0.00001 2.79966 R13 2.06372 0.00000 -0.00004 0.00000 -0.00004 2.06368 R14 2.07209 -0.00001 -0.00002 0.00001 -0.00001 2.07208 R15 2.05897 0.00000 0.00002 0.00001 0.00003 2.05900 R16 2.05657 0.00000 -0.00001 0.00000 -0.00001 2.05656 R17 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R18 2.05761 -0.00001 -0.00002 0.00001 -0.00002 2.05759 R19 2.68557 -0.00001 -0.00002 0.00000 -0.00002 2.68555 R20 1.82971 -0.00002 -0.00004 0.00001 -0.00003 1.82968 R21 2.70161 0.00002 0.00006 -0.00001 0.00005 2.70167 R22 1.82358 -0.00002 -0.00004 0.00000 -0.00004 1.82354 A1 1.89543 0.00000 -0.00001 0.00001 0.00000 1.89542 A2 1.89348 0.00000 -0.00002 0.00000 -0.00002 1.89347 A3 1.93542 0.00000 0.00009 -0.00003 0.00007 1.93549 A4 1.89696 0.00000 -0.00003 0.00000 -0.00003 1.89693 A5 1.93135 0.00001 0.00002 0.00001 0.00003 1.93138 A6 1.91038 0.00000 -0.00006 0.00000 -0.00005 1.91032 A7 1.93008 0.00000 0.00001 -0.00002 -0.00001 1.93007 A8 1.95243 0.00000 -0.00001 -0.00003 -0.00004 1.95239 A9 1.92183 0.00000 -0.00001 0.00002 0.00001 1.92184 A10 1.96067 0.00000 0.00008 -0.00002 0.00006 1.96073 A11 1.91394 0.00000 -0.00003 0.00004 0.00001 1.91396 A12 1.77942 0.00000 -0.00004 0.00001 -0.00003 1.77939 A13 1.89726 0.00000 -0.00004 0.00003 -0.00001 1.89725 A14 1.99736 0.00002 0.00009 0.00004 0.00013 1.99748 A15 1.96095 -0.00002 0.00000 -0.00003 -0.00004 1.96091 A16 1.89979 0.00000 0.00002 0.00003 0.00006 1.89984 A17 1.86406 0.00000 -0.00009 -0.00003 -0.00012 1.86394 A18 1.83900 0.00000 0.00001 -0.00004 -0.00003 1.83897 A19 2.08701 -0.00001 0.00000 -0.00001 -0.00002 2.08700 A20 2.10150 0.00002 0.00015 0.00004 0.00019 2.10168 A21 2.08182 -0.00001 -0.00004 -0.00002 -0.00006 2.08176 A22 1.94343 0.00000 0.00002 0.00002 0.00004 1.94346 A23 1.93943 0.00000 0.00005 0.00001 0.00007 1.93949 A24 1.94768 0.00000 -0.00006 -0.00001 -0.00006 1.94761 A25 1.85740 0.00000 0.00005 0.00001 0.00006 1.85746 A26 1.89861 0.00000 0.00002 0.00000 0.00002 1.89863 A27 1.87359 0.00000 -0.00008 -0.00003 -0.00012 1.87347 A28 1.92974 0.00000 0.00003 0.00000 0.00002 1.92976 A29 1.93821 0.00000 -0.00005 0.00000 -0.00005 1.93815 A30 1.90987 0.00000 0.00002 -0.00001 0.00001 1.90989 A31 1.89448 0.00000 -0.00007 0.00002 -0.00004 1.89443 A32 1.88762 0.00000 0.00005 0.00000 0.00006 1.88768 A33 1.90300 0.00000 0.00001 0.00000 0.00001 1.90301 A34 1.93137 0.00000 0.00000 0.00002 0.00001 1.93138 A35 1.76693 -0.00001 0.00000 0.00000 0.00001 1.76694 A36 1.91948 -0.00003 -0.00006 -0.00002 -0.00007 1.91941 A37 1.76496 0.00001 0.00004 0.00001 0.00005 1.76500 D1 0.98557 0.00000 -0.00100 0.00021 -0.00080 0.98478 D2 -3.09799 0.00000 -0.00090 0.00014 -0.00076 -3.09875 D3 -1.13240 0.00000 -0.00097 0.00015 -0.00081 -1.13321 D4 -1.11898 0.00000 -0.00106 0.00020 -0.00086 -1.11984 D5 1.08064 0.00000 -0.00096 0.00014 -0.00082 1.07982 D6 3.04623 0.00000 -0.00102 0.00015 -0.00087 3.04535 D7 3.07401 0.00000 -0.00100 0.00019 -0.00081 3.07320 D8 -1.00956 0.00000 -0.00090 0.00013 -0.00077 -1.01033 D9 0.95603 0.00000 -0.00097 0.00014 -0.00083 0.95521 D10 -1.03576 -0.00001 -0.00011 -0.00011 -0.00022 -1.03597 D11 1.09193 0.00000 -0.00005 -0.00002 -0.00006 1.09187 D12 -3.09498 0.00000 0.00003 -0.00007 -0.00004 -3.09502 D13 3.05243 -0.00001 -0.00016 -0.00004 -0.00020 3.05223 D14 -1.10307 0.00000 -0.00010 0.00005 -0.00005 -1.10311 D15 0.99321 0.00001 -0.00003 0.00000 -0.00002 0.99319 D16 1.08688 -0.00001 -0.00014 -0.00007 -0.00020 1.08667 D17 -3.06862 0.00000 -0.00008 0.00003 -0.00005 -3.06867 D18 -0.97235 0.00001 0.00000 -0.00003 -0.00003 -0.97237 D19 -0.97262 0.00000 -0.00105 0.00021 -0.00084 -0.97346 D20 -3.07675 0.00000 -0.00096 0.00019 -0.00077 -3.07752 D21 1.10475 0.00000 -0.00096 0.00020 -0.00075 1.10400 D22 1.21017 0.00000 -0.00099 0.00015 -0.00084 1.20933 D23 -0.89396 0.00000 -0.00089 0.00013 -0.00077 -0.89473 D24 -2.99565 0.00000 -0.00089 0.00014 -0.00075 -2.99640 D25 -3.02557 0.00000 -0.00101 0.00019 -0.00081 -3.02639 D26 1.15348 0.00000 -0.00091 0.00017 -0.00074 1.15274 D27 -0.94820 0.00000 -0.00091 0.00019 -0.00073 -0.94893 D28 1.04186 0.00000 -0.00029 0.00000 -0.00029 1.04157 D29 -1.08572 0.00000 -0.00027 -0.00002 -0.00029 -1.08601 D30 3.11666 -0.00001 -0.00033 -0.00002 -0.00035 3.11631 D31 0.35494 -0.00001 -0.00099 0.00004 -0.00094 0.35400 D32 -2.95943 0.00000 -0.00031 0.00007 -0.00024 -2.95967 D33 2.48125 0.00000 -0.00096 0.00014 -0.00083 2.48042 D34 -0.83313 0.00001 -0.00029 0.00016 -0.00012 -0.83325 D35 -1.80802 0.00000 -0.00104 0.00009 -0.00095 -1.80897 D36 1.16080 0.00001 -0.00037 0.00012 -0.00025 1.16055 D37 1.35104 -0.00001 -0.00017 0.00000 -0.00017 1.35087 D38 -0.72772 0.00000 -0.00006 0.00000 -0.00006 -0.72778 D39 -2.74634 0.00000 -0.00006 0.00000 -0.00006 -2.74640 D40 0.65600 0.00000 -0.00199 -0.00050 -0.00250 0.65350 D41 -1.41134 0.00000 -0.00210 -0.00053 -0.00263 -1.41397 D42 2.78127 0.00000 -0.00199 -0.00050 -0.00249 2.77879 D43 -2.65786 0.00000 -0.00132 -0.00048 -0.00179 -2.65966 D44 1.55798 0.00000 -0.00142 -0.00051 -0.00193 1.55606 D45 -0.53259 0.00000 -0.00131 -0.00047 -0.00178 -0.53437 D46 1.58370 0.00000 0.00000 -0.00003 -0.00003 1.58367 D47 -1.68195 0.00002 0.00094 0.00002 0.00097 -1.68098 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004423 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-2.019201D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.854258 -1.548703 -1.823093 2 6 0 0.836102 -1.892746 -0.790873 3 1 0 0.016575 -2.600988 -0.675058 4 1 0 1.773584 -2.406488 -0.581454 5 6 0 0.674119 -0.722603 0.168490 6 6 0 -0.597495 0.082477 -0.168060 7 1 0 -0.516946 0.453063 -1.195978 8 6 0 -1.862485 -0.681795 -0.031503 9 1 0 -1.883206 -1.574716 0.577005 10 6 0 -3.136668 -0.119841 -0.537025 11 1 0 -2.987337 0.427728 -1.470000 12 1 0 -3.564280 0.594406 0.176630 13 1 0 -3.880616 -0.898525 -0.702463 14 6 0 0.706068 -1.172691 1.621773 15 1 0 -0.051228 -1.932895 1.803311 16 1 0 0.524934 -0.336167 2.294148 17 1 0 1.680359 -1.604000 1.846008 18 8 0 1.826363 0.139219 0.097694 19 8 0 1.992951 0.646461 -1.219337 20 1 0 1.480146 1.466370 -1.172026 21 8 0 -0.755474 1.236695 0.679399 22 8 0 0.122384 2.280726 0.251273 23 1 0 0.871753 2.149037 0.844805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088197 0.000000 3 H 1.768333 1.089332 0.000000 4 H 1.767094 1.089339 1.770218 0.000000 5 C 2.163630 1.521793 2.161543 2.146325 0.000000 6 C 2.739976 2.518850 2.799127 3.462348 1.542212 7 H 2.506100 2.738187 3.143760 3.714996 2.159304 8 C 3.367791 3.053755 2.761944 4.061774 2.544802 9 H 3.640722 3.060535 2.496010 3.925046 2.726333 10 C 4.429798 4.357814 4.014734 5.416762 3.922138 11 H 4.334605 4.523771 4.339187 5.611476 4.173028 12 H 5.302385 5.146392 4.874263 6.170320 4.438310 13 H 4.908928 4.821174 4.252909 5.853083 4.640594 14 C 3.468494 2.521161 2.791212 2.741543 1.521720 15 H 3.757434 2.742035 2.567733 3.039956 2.159531 16 H 4.304692 3.469456 3.768823 3.756920 2.165644 17 H 3.761356 2.783754 3.180869 2.558369 2.145564 18 O 2.735597 2.428797 3.373605 2.635271 1.440631 19 O 2.545563 2.823022 3.840342 3.126582 2.353661 20 H 3.147426 3.441473 4.351140 3.928601 2.690403 21 O 4.075800 3.806339 4.142273 4.610712 2.478630 22 O 4.416238 4.360428 4.969951 5.038836 3.054709 23 H 4.559744 4.360359 5.060044 4.858016 2.956819 6 7 8 9 10 6 C 0.000000 7 H 1.095645 0.000000 8 C 1.484237 2.110540 0.000000 9 H 2.225862 3.020268 1.080749 0.000000 10 C 2.573805 2.761410 1.481516 2.220111 0.000000 11 H 2.743281 2.485671 2.136728 3.069058 1.092050 12 H 3.030297 3.345187 2.137315 2.773337 1.096497 13 H 3.467973 3.658500 2.137759 2.466560 1.089576 14 C 2.545235 3.475422 3.093827 2.820905 4.531614 15 H 2.871660 3.860754 2.865736 2.233441 4.276012 16 H 2.738171 3.726846 3.350803 3.206512 4.633538 17 H 3.476965 4.279408 4.114274 3.782885 5.575421 18 O 2.439043 2.695029 3.781317 4.114391 5.010156 19 O 2.851959 2.517445 4.247304 4.815087 5.231229 20 H 2.690669 2.239585 4.133834 4.859985 4.922831 21 O 1.440612 2.046463 2.326254 3.030890 2.998327 22 O 2.350822 2.417360 3.577177 4.358087 4.123780 23 H 2.730431 2.994930 4.032069 4.639811 4.808815 11 12 13 14 15 11 H 0.000000 12 H 1.752722 0.000000 13 H 1.773699 1.761169 0.000000 14 C 5.075593 4.842204 5.149263 0.000000 15 H 4.990776 4.623297 4.691805 1.088285 0.000000 16 H 5.204651 4.698034 5.357686 1.088425 1.767039 17 H 6.075459 5.926723 6.157665 1.088830 1.763062 18 O 5.070760 5.410403 5.855491 2.301953 3.275384 19 O 4.991387 5.730117 6.095320 3.610719 4.468573 20 H 4.596300 5.293905 5.878009 3.920351 4.769983 21 O 3.202429 2.924842 4.029295 2.971416 3.435905 22 O 4.008334 4.054717 5.200121 3.760990 4.493725 23 H 4.818070 4.747812 5.853775 3.415407 4.293344 16 17 18 19 20 16 H 0.000000 17 H 1.772917 0.000000 18 O 2.596945 2.473203 0.000000 19 O 3.932583 3.815577 1.421132 0.000000 20 H 4.021932 4.309963 1.869059 0.968224 0.000000 21 O 2.592442 3.919669 2.865086 3.392257 2.911790 22 O 3.344176 4.479013 2.741019 2.886613 2.128961 23 H 2.897778 3.967560 2.347088 2.788458 2.214449 21 22 23 21 O 0.000000 22 O 1.429660 0.000000 23 H 1.872858 0.964975 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.910455 -1.515259 -1.821887 2 6 0 0.897766 -1.861604 -0.790355 3 1 0 0.097962 -2.592762 -0.679151 4 1 0 1.848430 -2.349248 -0.577986 5 6 0 0.699134 -0.698257 0.170385 6 6 0 -0.593182 0.071478 -0.169976 7 1 0 -0.518886 0.446097 -1.196903 8 6 0 -1.836783 -0.728216 -0.039961 9 1 0 -1.834923 -1.622502 0.566890 10 6 0 -3.124164 -0.201267 -0.549730 11 1 0 -2.986462 0.352016 -1.481121 12 1 0 -3.574533 0.499375 0.163413 13 1 0 -3.845301 -1.000194 -0.719589 14 6 0 0.737794 -1.149987 1.622996 15 1 0 0.001387 -1.931464 1.800085 16 1 0 0.530542 -0.320128 2.296087 17 1 0 1.722880 -1.554226 1.850476 18 8 0 1.827032 0.195665 0.105837 19 8 0 1.984673 0.709838 -1.209606 20 1 0 1.448886 1.514956 -1.162966 21 8 0 -0.786910 1.219227 0.678848 22 8 0 0.063051 2.288261 0.256166 23 1 0 0.813404 2.176527 0.852542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5975109 1.1008952 0.8723170 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5449302198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5290639976 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000007 0.000008 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159104195 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001405 -0.000001777 0.000001941 2 6 0.000000622 -0.000003569 -0.000000527 3 1 0.000002699 0.000000021 0.000002997 4 1 0.000001225 0.000001393 0.000003109 5 6 0.000008185 0.000014531 0.000001326 6 6 -0.000002572 -0.000025277 -0.000011246 7 1 0.000000054 0.000001154 0.000001380 8 6 0.000003273 0.000005084 0.000000527 9 1 0.000000330 -0.000000116 0.000000287 10 6 0.000000697 -0.000004519 -0.000001528 11 1 -0.000000316 -0.000003399 -0.000001307 12 1 -0.000000588 -0.000002474 -0.000002823 13 1 0.000000847 -0.000002810 -0.000000437 14 6 -0.000000178 -0.000000166 0.000004678 15 1 0.000000313 0.000003365 0.000001543 16 1 -0.000000533 0.000002480 -0.000000185 17 1 -0.000000657 0.000003826 0.000001633 18 8 -0.000008340 -0.000003211 0.000000442 19 8 -0.000002186 0.000002472 -0.000000006 20 1 0.000000886 -0.000002917 -0.000002351 21 8 -0.000001522 0.000014544 0.000004792 22 8 -0.000000764 -0.000000123 -0.000000759 23 1 -0.000002877 0.000001487 -0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025277 RMS 0.000004860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015258 RMS 0.000002085 Search for a local minimum. Step number 23 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.63D-08 DEPred=-2.02D-08 R= 2.29D+00 Trust test= 2.29D+00 RLast= 6.71D-03 DXMaxT set to 1.95D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 -1 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00033 0.00088 0.00234 0.00345 0.00831 Eigenvalues --- 0.00969 0.01455 0.02013 0.02588 0.04219 Eigenvalues --- 0.04487 0.05284 0.05513 0.05565 0.05696 Eigenvalues --- 0.05717 0.06327 0.07087 0.07133 0.07265 Eigenvalues --- 0.08250 0.09529 0.15781 0.15851 0.15882 Eigenvalues --- 0.15973 0.15990 0.16009 0.16020 0.16063 Eigenvalues --- 0.16127 0.16246 0.16459 0.17106 0.18427 Eigenvalues --- 0.19337 0.20912 0.21613 0.24107 0.28061 Eigenvalues --- 0.29411 0.29980 0.31890 0.32708 0.33381 Eigenvalues --- 0.33645 0.33905 0.34080 0.34168 0.34246 Eigenvalues --- 0.34288 0.34311 0.34411 0.34511 0.34893 Eigenvalues --- 0.35508 0.36259 0.38600 0.40298 0.46917 Eigenvalues --- 0.51827 0.55373 0.56613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.61880948D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27830 -0.29618 -0.09436 0.45455 -0.34231 Iteration 1 RMS(Cart)= 0.00011205 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R2 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R3 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R4 2.87577 0.00000 0.00002 0.00000 0.00002 2.87579 R5 2.91436 0.00000 -0.00001 0.00000 -0.00002 2.91434 R6 2.87563 0.00000 0.00001 0.00001 0.00001 2.87565 R7 2.72240 -0.00001 -0.00002 -0.00002 -0.00004 2.72236 R8 2.07047 0.00000 0.00000 0.00000 -0.00001 2.07046 R9 2.80480 -0.00001 -0.00001 -0.00001 -0.00003 2.80477 R10 2.72236 0.00002 0.00004 0.00003 0.00007 2.72243 R11 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R12 2.79966 0.00000 0.00000 0.00000 -0.00001 2.79965 R13 2.06368 0.00000 0.00000 0.00000 -0.00001 2.06367 R14 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R15 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R16 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R17 2.05683 0.00000 0.00000 0.00000 0.00000 2.05682 R18 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R19 2.68555 0.00000 0.00000 0.00000 0.00000 2.68555 R20 1.82968 0.00000 0.00000 0.00000 -0.00001 1.82967 R21 2.70167 0.00000 0.00000 0.00000 0.00000 2.70167 R22 1.82354 0.00000 -0.00001 0.00000 -0.00001 1.82353 A1 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A2 1.89347 0.00000 0.00000 0.00000 0.00000 1.89347 A3 1.93549 0.00000 0.00001 0.00000 0.00001 1.93550 A4 1.89693 0.00000 0.00000 0.00000 0.00000 1.89693 A5 1.93138 0.00000 0.00001 -0.00001 0.00000 1.93138 A6 1.91032 0.00000 -0.00001 0.00000 -0.00001 1.91031 A7 1.93007 0.00000 -0.00001 -0.00001 -0.00002 1.93005 A8 1.95239 0.00000 -0.00001 0.00000 -0.00001 1.95238 A9 1.92184 0.00000 0.00000 0.00000 0.00000 1.92184 A10 1.96073 0.00000 0.00001 0.00000 0.00001 1.96073 A11 1.91396 0.00000 0.00001 0.00000 0.00001 1.91397 A12 1.77939 0.00000 0.00000 0.00002 0.00002 1.77940 A13 1.89725 0.00000 0.00000 0.00000 0.00001 1.89726 A14 1.99748 0.00000 0.00003 0.00000 0.00003 1.99751 A15 1.96091 0.00000 -0.00001 0.00000 -0.00001 1.96090 A16 1.89984 0.00000 0.00001 0.00001 0.00002 1.89987 A17 1.86394 0.00000 -0.00003 -0.00002 -0.00005 1.86390 A18 1.83897 0.00000 -0.00001 0.00001 -0.00001 1.83897 A19 2.08700 0.00000 0.00000 0.00000 0.00000 2.08699 A20 2.10168 0.00000 0.00003 0.00000 0.00003 2.10172 A21 2.08176 0.00000 -0.00001 -0.00001 -0.00002 2.08174 A22 1.94346 0.00000 0.00000 0.00001 0.00001 1.94347 A23 1.93949 0.00000 0.00001 -0.00001 0.00000 1.93950 A24 1.94761 0.00000 -0.00001 0.00000 -0.00001 1.94761 A25 1.85746 0.00000 0.00000 0.00000 0.00001 1.85747 A26 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A27 1.87347 0.00000 -0.00001 0.00000 -0.00002 1.87346 A28 1.92976 0.00000 0.00001 -0.00001 0.00000 1.92976 A29 1.93815 0.00000 -0.00001 0.00001 0.00000 1.93815 A30 1.90989 0.00000 0.00000 0.00000 0.00000 1.90988 A31 1.89443 0.00000 0.00000 0.00000 0.00000 1.89443 A32 1.88768 0.00000 0.00001 0.00000 0.00001 1.88768 A33 1.90301 0.00000 0.00000 0.00000 0.00000 1.90301 A34 1.93138 0.00000 0.00001 -0.00001 0.00000 1.93138 A35 1.76694 0.00000 0.00000 0.00000 0.00000 1.76694 A36 1.91941 0.00000 -0.00002 0.00002 0.00000 1.91941 A37 1.76500 0.00000 0.00000 0.00000 0.00000 1.76501 D1 0.98478 0.00000 -0.00010 0.00001 -0.00009 0.98469 D2 -3.09875 0.00000 -0.00010 -0.00001 -0.00011 -3.09885 D3 -1.13321 0.00000 -0.00011 0.00001 -0.00009 -1.13331 D4 -1.11984 0.00000 -0.00011 0.00001 -0.00010 -1.11994 D5 1.07982 0.00000 -0.00011 -0.00001 -0.00012 1.07970 D6 3.04535 0.00000 -0.00012 0.00001 -0.00010 3.04525 D7 3.07320 0.00000 -0.00010 0.00001 -0.00009 3.07310 D8 -1.01033 0.00000 -0.00011 0.00000 -0.00011 -1.01044 D9 0.95521 0.00000 -0.00011 0.00002 -0.00010 0.95511 D10 -1.03597 0.00000 -0.00005 -0.00001 -0.00005 -1.03602 D11 1.09187 0.00000 -0.00001 0.00001 0.00000 1.09187 D12 -3.09502 0.00000 -0.00001 0.00001 0.00001 -3.09501 D13 3.05223 0.00000 -0.00003 0.00001 -0.00003 3.05221 D14 -1.10311 0.00000 0.00001 0.00002 0.00003 -1.10308 D15 0.99319 0.00000 0.00000 0.00003 0.00003 0.99322 D16 1.08667 0.00000 -0.00004 -0.00001 -0.00005 1.08662 D17 -3.06867 0.00000 0.00000 0.00000 0.00000 -3.06867 D18 -0.97237 0.00000 0.00000 0.00001 0.00001 -0.97237 D19 -0.97346 0.00000 -0.00010 -0.00001 -0.00011 -0.97357 D20 -3.07752 0.00000 -0.00010 -0.00001 -0.00011 -3.07762 D21 1.10400 0.00000 -0.00009 -0.00001 -0.00010 1.10390 D22 1.20933 0.00000 -0.00011 -0.00003 -0.00014 1.20919 D23 -0.89473 0.00000 -0.00011 -0.00002 -0.00013 -0.89486 D24 -2.99640 0.00000 -0.00010 -0.00003 -0.00013 -2.99653 D25 -3.02639 0.00000 -0.00010 -0.00002 -0.00012 -3.02650 D26 1.15274 0.00000 -0.00009 -0.00002 -0.00011 1.15263 D27 -0.94893 0.00000 -0.00009 -0.00002 -0.00011 -0.94904 D28 1.04157 0.00000 -0.00004 0.00001 -0.00003 1.04154 D29 -1.08601 0.00000 -0.00004 0.00002 -0.00002 -1.08603 D30 3.11631 0.00000 -0.00005 0.00002 -0.00003 3.11628 D31 0.35400 0.00000 -0.00015 0.00015 0.00000 0.35400 D32 -2.95967 0.00000 -0.00001 0.00009 0.00007 -2.95960 D33 2.48042 0.00000 -0.00012 0.00016 0.00004 2.48046 D34 -0.83325 0.00000 0.00002 0.00010 0.00012 -0.83313 D35 -1.80897 0.00000 -0.00015 0.00015 0.00000 -1.80897 D36 1.16055 0.00000 -0.00001 0.00009 0.00008 1.16062 D37 1.35087 0.00000 -0.00001 -0.00004 -0.00004 1.35083 D38 -0.72778 0.00000 0.00001 -0.00003 -0.00002 -0.72780 D39 -2.74640 0.00000 0.00001 -0.00003 -0.00002 -2.74642 D40 0.65350 0.00000 -0.00025 -0.00009 -0.00033 0.65317 D41 -1.41397 0.00000 -0.00026 -0.00009 -0.00035 -1.41432 D42 2.77879 0.00000 -0.00025 -0.00008 -0.00032 2.77846 D43 -2.65966 0.00000 -0.00010 -0.00015 -0.00025 -2.65991 D44 1.55606 0.00000 -0.00012 -0.00015 -0.00027 1.55578 D45 -0.53437 0.00000 -0.00011 -0.00014 -0.00025 -0.53462 D46 1.58367 0.00000 -0.00001 0.00004 0.00003 1.58370 D47 -1.68098 0.00000 0.00008 -0.00002 0.00006 -1.68092 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.493563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5218 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5422 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4406 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0956 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4842 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4406 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4815 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0884 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4211 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9682 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4297 -DE/DX = 0.0 ! ! R22 R(22,23) 0.965 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5998 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4876 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8953 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6862 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.66 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4535 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5848 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.8637 -DE/DX = 0.0 ! ! A9 A(2,5,18) 110.1131 -DE/DX = 0.0 ! ! A10 A(6,5,14) 112.3415 -DE/DX = 0.0 ! ! A11 A(6,5,18) 109.6618 -DE/DX = 0.0 ! ! A12 A(14,5,18) 101.9513 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7045 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.4473 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.352 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.853 -DE/DX = 0.0 ! ! A17 A(7,6,21) 106.7961 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.3653 -DE/DX = 0.0 ! ! A19 A(6,8,9) 119.576 -DE/DX = 0.0 ! ! A20 A(6,8,10) 120.4177 -DE/DX = 0.0 ! ! A21 A(9,8,10) 119.2761 -DE/DX = 0.0 ! ! A22 A(8,10,11) 111.3522 -DE/DX = 0.0 ! ! A23 A(8,10,12) 111.1248 -DE/DX = 0.0 ! ! A24 A(8,10,13) 111.59 -DE/DX = 0.0 ! ! A25 A(11,10,12) 106.4246 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.7834 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.3422 -DE/DX = 0.0 ! ! A28 A(5,14,15) 110.5673 -DE/DX = 0.0 ! ! A29 A(5,14,16) 111.0481 -DE/DX = 0.0 ! ! A30 A(5,14,17) 109.4284 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.5431 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.1559 -DE/DX = 0.0 ! ! A33 A(16,14,17) 109.0344 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.6601 -DE/DX = 0.0 ! ! A35 A(18,19,20) 101.238 -DE/DX = 0.0 ! ! A36 A(6,21,22) 109.9739 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.1273 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.4237 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -177.5452 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -64.9284 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.162 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 61.8691 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 174.4859 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.0812 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -57.8876 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 54.7292 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.3568 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 62.5594 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -177.3314 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) 174.8801 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -63.2037 -DE/DX = 0.0 ! ! D15 D(14,5,6,21) 56.9055 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) 62.2618 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) -175.822 -DE/DX = 0.0 ! ! D18 D(18,5,6,21) -55.7128 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -55.7749 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) -176.3287 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 63.2545 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 69.2896 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -51.2642 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -171.6809 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -173.3991 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 66.0471 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -54.3697 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 59.6774 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -62.2238 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) 178.5516 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 20.2826 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -169.5767 -DE/DX = 0.0 ! ! D33 D(7,6,8,9) 142.1176 -DE/DX = 0.0 ! ! D34 D(7,6,8,10) -47.7417 -DE/DX = 0.0 ! ! D35 D(21,6,8,9) -103.6462 -DE/DX = 0.0 ! ! D36 D(21,6,8,10) 66.4945 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) 77.3991 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -41.6989 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) -157.3569 -DE/DX = 0.0 ! ! D40 D(6,8,10,11) 37.4429 -DE/DX = 0.0 ! ! D41 D(6,8,10,12) -81.0147 -DE/DX = 0.0 ! ! D42 D(6,8,10,13) 159.2128 -DE/DX = 0.0 ! ! D43 D(9,8,10,11) -152.3871 -DE/DX = 0.0 ! ! D44 D(9,8,10,12) 89.1554 -DE/DX = 0.0 ! ! D45 D(9,8,10,13) -30.6172 -DE/DX = 0.0 ! ! D46 D(5,18,19,20) 90.7376 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) -96.3131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.854258 -1.548703 -1.823093 2 6 0 0.836102 -1.892746 -0.790873 3 1 0 0.016575 -2.600988 -0.675058 4 1 0 1.773584 -2.406488 -0.581454 5 6 0 0.674119 -0.722603 0.168490 6 6 0 -0.597495 0.082477 -0.168060 7 1 0 -0.516946 0.453063 -1.195978 8 6 0 -1.862485 -0.681795 -0.031503 9 1 0 -1.883206 -1.574716 0.577005 10 6 0 -3.136668 -0.119841 -0.537025 11 1 0 -2.987337 0.427728 -1.470000 12 1 0 -3.564280 0.594406 0.176630 13 1 0 -3.880616 -0.898525 -0.702463 14 6 0 0.706068 -1.172691 1.621773 15 1 0 -0.051228 -1.932895 1.803311 16 1 0 0.524934 -0.336167 2.294148 17 1 0 1.680359 -1.604000 1.846008 18 8 0 1.826363 0.139219 0.097694 19 8 0 1.992951 0.646461 -1.219337 20 1 0 1.480146 1.466370 -1.172026 21 8 0 -0.755474 1.236695 0.679399 22 8 0 0.122384 2.280726 0.251273 23 1 0 0.871753 2.149037 0.844805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088197 0.000000 3 H 1.768333 1.089332 0.000000 4 H 1.767094 1.089339 1.770218 0.000000 5 C 2.163630 1.521793 2.161543 2.146325 0.000000 6 C 2.739976 2.518850 2.799127 3.462348 1.542212 7 H 2.506100 2.738187 3.143760 3.714996 2.159304 8 C 3.367791 3.053755 2.761944 4.061774 2.544802 9 H 3.640722 3.060535 2.496010 3.925046 2.726333 10 C 4.429798 4.357814 4.014734 5.416762 3.922138 11 H 4.334605 4.523771 4.339187 5.611476 4.173028 12 H 5.302385 5.146392 4.874263 6.170320 4.438310 13 H 4.908928 4.821174 4.252909 5.853083 4.640594 14 C 3.468494 2.521161 2.791212 2.741543 1.521720 15 H 3.757434 2.742035 2.567733 3.039956 2.159531 16 H 4.304692 3.469456 3.768823 3.756920 2.165644 17 H 3.761356 2.783754 3.180869 2.558369 2.145564 18 O 2.735597 2.428797 3.373605 2.635271 1.440631 19 O 2.545563 2.823022 3.840342 3.126582 2.353661 20 H 3.147426 3.441473 4.351140 3.928601 2.690403 21 O 4.075800 3.806339 4.142273 4.610712 2.478630 22 O 4.416238 4.360428 4.969951 5.038836 3.054709 23 H 4.559744 4.360359 5.060044 4.858016 2.956819 6 7 8 9 10 6 C 0.000000 7 H 1.095645 0.000000 8 C 1.484237 2.110540 0.000000 9 H 2.225862 3.020268 1.080749 0.000000 10 C 2.573805 2.761410 1.481516 2.220111 0.000000 11 H 2.743281 2.485671 2.136728 3.069058 1.092050 12 H 3.030297 3.345187 2.137315 2.773337 1.096497 13 H 3.467973 3.658500 2.137759 2.466560 1.089576 14 C 2.545235 3.475422 3.093827 2.820905 4.531614 15 H 2.871660 3.860754 2.865736 2.233441 4.276012 16 H 2.738171 3.726846 3.350803 3.206512 4.633538 17 H 3.476965 4.279408 4.114274 3.782885 5.575421 18 O 2.439043 2.695029 3.781317 4.114391 5.010156 19 O 2.851959 2.517445 4.247304 4.815087 5.231229 20 H 2.690669 2.239585 4.133834 4.859985 4.922831 21 O 1.440612 2.046463 2.326254 3.030890 2.998327 22 O 2.350822 2.417360 3.577177 4.358087 4.123780 23 H 2.730431 2.994930 4.032069 4.639811 4.808815 11 12 13 14 15 11 H 0.000000 12 H 1.752722 0.000000 13 H 1.773699 1.761169 0.000000 14 C 5.075593 4.842204 5.149263 0.000000 15 H 4.990776 4.623297 4.691805 1.088285 0.000000 16 H 5.204651 4.698034 5.357686 1.088425 1.767039 17 H 6.075459 5.926723 6.157665 1.088830 1.763062 18 O 5.070760 5.410403 5.855491 2.301953 3.275384 19 O 4.991387 5.730117 6.095320 3.610719 4.468573 20 H 4.596300 5.293905 5.878009 3.920351 4.769983 21 O 3.202429 2.924842 4.029295 2.971416 3.435905 22 O 4.008334 4.054717 5.200121 3.760990 4.493725 23 H 4.818070 4.747812 5.853775 3.415407 4.293344 16 17 18 19 20 16 H 0.000000 17 H 1.772917 0.000000 18 O 2.596945 2.473203 0.000000 19 O 3.932583 3.815577 1.421132 0.000000 20 H 4.021932 4.309963 1.869059 0.968224 0.000000 21 O 2.592442 3.919669 2.865086 3.392257 2.911790 22 O 3.344176 4.479013 2.741019 2.886613 2.128961 23 H 2.897778 3.967560 2.347088 2.788458 2.214449 21 22 23 21 O 0.000000 22 O 1.429660 0.000000 23 H 1.872858 0.964975 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.910455 -1.515259 -1.821887 2 6 0 0.897766 -1.861604 -0.790355 3 1 0 0.097962 -2.592762 -0.679151 4 1 0 1.848430 -2.349248 -0.577986 5 6 0 0.699134 -0.698257 0.170385 6 6 0 -0.593182 0.071478 -0.169976 7 1 0 -0.518886 0.446097 -1.196903 8 6 0 -1.836783 -0.728216 -0.039961 9 1 0 -1.834923 -1.622502 0.566890 10 6 0 -3.124164 -0.201267 -0.549730 11 1 0 -2.986462 0.352016 -1.481121 12 1 0 -3.574533 0.499375 0.163413 13 1 0 -3.845301 -1.000194 -0.719589 14 6 0 0.737794 -1.149987 1.622996 15 1 0 0.001387 -1.931464 1.800085 16 1 0 0.530542 -0.320128 2.296087 17 1 0 1.722880 -1.554226 1.850476 18 8 0 1.827032 0.195665 0.105837 19 8 0 1.984673 0.709838 -1.209606 20 1 0 1.448886 1.514956 -1.162966 21 8 0 -0.786910 1.219227 0.678848 22 8 0 0.063051 2.288261 0.256166 23 1 0 0.813404 2.176527 0.852542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5975109 1.1008952 0.8723170 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32042 -19.31809 -19.31477 -19.30565 -10.35729 Alpha occ. eigenvalues -- -10.35087 -10.31418 -10.28847 -10.28393 -10.27891 Alpha occ. eigenvalues -- -1.24710 -1.23092 -1.03813 -1.01252 -0.90324 Alpha occ. eigenvalues -- -0.86960 -0.80297 -0.78984 -0.71109 -0.66211 Alpha occ. eigenvalues -- -0.64462 -0.62321 -0.59629 -0.56847 -0.56340 Alpha occ. eigenvalues -- -0.53798 -0.53256 -0.50854 -0.50588 -0.48957 Alpha occ. eigenvalues -- -0.48517 -0.47750 -0.47551 -0.45211 -0.44440 Alpha occ. eigenvalues -- -0.43396 -0.39894 -0.39062 -0.37771 -0.34977 Alpha occ. eigenvalues -- -0.29709 Alpha virt. eigenvalues -- 0.02757 0.03385 0.03735 0.03849 0.05087 Alpha virt. eigenvalues -- 0.05338 0.05504 0.05907 0.06130 0.07437 Alpha virt. eigenvalues -- 0.07690 0.08074 0.08420 0.09663 0.10057 Alpha virt. eigenvalues -- 0.10674 0.10976 0.11370 0.11636 0.11732 Alpha virt. eigenvalues -- 0.12280 0.12600 0.13308 0.13559 0.14078 Alpha virt. eigenvalues -- 0.14333 0.14657 0.15617 0.15724 0.16020 Alpha virt. eigenvalues -- 0.16571 0.17082 0.17452 0.17707 0.18649 Alpha virt. eigenvalues -- 0.18973 0.19666 0.20212 0.20477 0.20836 Alpha virt. eigenvalues -- 0.21633 0.21837 0.22072 0.22744 0.23269 Alpha virt. eigenvalues -- 0.23436 0.24252 0.24385 0.25341 0.25423 Alpha virt. eigenvalues -- 0.25862 0.26181 0.26500 0.27127 0.28005 Alpha virt. eigenvalues -- 0.28272 0.28554 0.29003 0.29526 0.29759 Alpha virt. eigenvalues -- 0.30397 0.30487 0.31206 0.31614 0.32142 Alpha virt. eigenvalues -- 0.32373 0.33062 0.33277 0.33768 0.34042 Alpha virt. eigenvalues -- 0.34915 0.35435 0.35790 0.36045 0.36775 Alpha virt. eigenvalues -- 0.37160 0.37544 0.38045 0.38597 0.39329 Alpha virt. eigenvalues -- 0.39499 0.39964 0.40603 0.40738 0.41117 Alpha virt. eigenvalues -- 0.41478 0.41741 0.41952 0.42859 0.42919 Alpha virt. eigenvalues -- 0.43320 0.44067 0.44726 0.45012 0.45581 Alpha virt. eigenvalues -- 0.45797 0.46031 0.46117 0.46985 0.47101 Alpha virt. eigenvalues -- 0.47784 0.47926 0.48276 0.48420 0.49232 Alpha virt. eigenvalues -- 0.49677 0.50195 0.50943 0.51218 0.51506 Alpha virt. eigenvalues -- 0.52031 0.52445 0.52633 0.53146 0.53679 Alpha virt. eigenvalues -- 0.54029 0.55080 0.55586 0.55897 0.56155 Alpha virt. eigenvalues -- 0.56828 0.57049 0.57302 0.58349 0.58804 Alpha virt. eigenvalues -- 0.59441 0.60123 0.60446 0.60535 0.61723 Alpha virt. eigenvalues -- 0.62463 0.62875 0.63017 0.63764 0.64369 Alpha virt. eigenvalues -- 0.65612 0.66101 0.66459 0.66863 0.67652 Alpha virt. eigenvalues -- 0.68095 0.68925 0.69202 0.70350 0.71094 Alpha virt. eigenvalues -- 0.72092 0.72785 0.73163 0.74213 0.74526 Alpha virt. eigenvalues -- 0.74804 0.76010 0.76797 0.77336 0.77730 Alpha virt. eigenvalues -- 0.78071 0.78322 0.79595 0.80063 0.80463 Alpha virt. eigenvalues -- 0.81371 0.81570 0.82014 0.82562 0.83023 Alpha virt. eigenvalues -- 0.83894 0.84147 0.85075 0.85934 0.86480 Alpha virt. eigenvalues -- 0.86971 0.87653 0.88405 0.88778 0.89186 Alpha virt. eigenvalues -- 0.90275 0.90569 0.90852 0.91146 0.91582 Alpha virt. eigenvalues -- 0.92229 0.92594 0.92626 0.93367 0.94201 Alpha virt. eigenvalues -- 0.94939 0.95328 0.95845 0.97045 0.97372 Alpha virt. eigenvalues -- 0.98174 0.99028 0.99600 0.99752 1.00046 Alpha virt. eigenvalues -- 1.00506 1.00832 1.01921 1.02541 1.03373 Alpha virt. eigenvalues -- 1.03455 1.04450 1.04690 1.05098 1.06496 Alpha virt. eigenvalues -- 1.06775 1.07483 1.07809 1.08440 1.08946 Alpha virt. eigenvalues -- 1.09931 1.10716 1.11261 1.11656 1.11805 Alpha virt. eigenvalues -- 1.12344 1.12853 1.13581 1.14105 1.14710 Alpha virt. eigenvalues -- 1.15409 1.15479 1.16269 1.16634 1.17580 Alpha virt. eigenvalues -- 1.18682 1.19275 1.19862 1.20598 1.21123 Alpha virt. eigenvalues -- 1.21395 1.22680 1.23073 1.24050 1.24417 Alpha virt. eigenvalues -- 1.24894 1.25773 1.26487 1.27354 1.28137 Alpha virt. eigenvalues -- 1.28648 1.29690 1.29813 1.31061 1.31579 Alpha virt. eigenvalues -- 1.32465 1.32869 1.33124 1.33300 1.34870 Alpha virt. eigenvalues -- 1.35382 1.35835 1.36551 1.37946 1.38545 Alpha virt. eigenvalues -- 1.38932 1.39508 1.40528 1.41272 1.42006 Alpha virt. eigenvalues -- 1.42686 1.43551 1.44143 1.44493 1.45058 Alpha virt. eigenvalues -- 1.45745 1.46408 1.46912 1.47674 1.48620 Alpha virt. eigenvalues -- 1.49343 1.49442 1.50230 1.51216 1.51891 Alpha virt. eigenvalues -- 1.52388 1.52919 1.53253 1.54552 1.55327 Alpha virt. eigenvalues -- 1.55808 1.56337 1.57441 1.57696 1.58437 Alpha virt. eigenvalues -- 1.59053 1.59179 1.59626 1.60586 1.61172 Alpha virt. eigenvalues -- 1.61428 1.62192 1.63743 1.63871 1.64473 Alpha virt. eigenvalues -- 1.65299 1.66212 1.67015 1.67344 1.68436 Alpha virt. eigenvalues -- 1.68964 1.69212 1.70080 1.70934 1.71117 Alpha virt. eigenvalues -- 1.71762 1.73461 1.73890 1.74230 1.75391 Alpha virt. eigenvalues -- 1.76005 1.76760 1.77673 1.77887 1.78640 Alpha virt. eigenvalues -- 1.79596 1.80215 1.80568 1.82037 1.82630 Alpha virt. eigenvalues -- 1.83615 1.83953 1.84962 1.85741 1.86205 Alpha virt. eigenvalues -- 1.86874 1.87528 1.87944 1.89682 1.90145 Alpha virt. eigenvalues -- 1.90348 1.91979 1.92203 1.93075 1.93801 Alpha virt. eigenvalues -- 1.94191 1.96106 1.96705 1.97828 1.98412 Alpha virt. eigenvalues -- 1.98698 2.00430 2.00968 2.02021 2.03310 Alpha virt. eigenvalues -- 2.04074 2.04862 2.06715 2.07005 2.07789 Alpha virt. eigenvalues -- 2.08047 2.10090 2.10333 2.10992 2.12379 Alpha virt. eigenvalues -- 2.12956 2.14040 2.14584 2.15983 2.16853 Alpha virt. eigenvalues -- 2.18266 2.18806 2.19269 2.20048 2.20080 Alpha virt. eigenvalues -- 2.21726 2.22663 2.23198 2.25282 2.25613 Alpha virt. eigenvalues -- 2.26618 2.27372 2.27774 2.29811 2.30330 Alpha virt. eigenvalues -- 2.31288 2.32063 2.33796 2.33898 2.35456 Alpha virt. eigenvalues -- 2.36257 2.36898 2.37460 2.38536 2.40088 Alpha virt. eigenvalues -- 2.41951 2.42520 2.43386 2.45296 2.45658 Alpha virt. eigenvalues -- 2.47139 2.49465 2.50600 2.51712 2.53509 Alpha virt. eigenvalues -- 2.55724 2.57316 2.58537 2.59464 2.60039 Alpha virt. eigenvalues -- 2.62001 2.62595 2.65431 2.67117 2.68388 Alpha virt. eigenvalues -- 2.69087 2.70132 2.72428 2.74485 2.76192 Alpha virt. eigenvalues -- 2.77456 2.78317 2.79864 2.80167 2.82389 Alpha virt. eigenvalues -- 2.83883 2.87335 2.88694 2.88963 2.91628 Alpha virt. eigenvalues -- 2.92622 2.94329 2.95718 2.98312 2.99698 Alpha virt. eigenvalues -- 3.01013 3.01677 3.03041 3.04585 3.05530 Alpha virt. eigenvalues -- 3.07522 3.08949 3.12194 3.13058 3.16606 Alpha virt. eigenvalues -- 3.18576 3.20075 3.20576 3.21474 3.21714 Alpha virt. eigenvalues -- 3.24018 3.24743 3.26722 3.26920 3.28151 Alpha virt. eigenvalues -- 3.29255 3.31928 3.33639 3.35160 3.35645 Alpha virt. eigenvalues -- 3.38027 3.38828 3.40217 3.42461 3.43892 Alpha virt. eigenvalues -- 3.44614 3.45096 3.45545 3.46325 3.48325 Alpha virt. eigenvalues -- 3.49567 3.50238 3.51149 3.51841 3.52799 Alpha virt. eigenvalues -- 3.54486 3.56053 3.56938 3.57213 3.58868 Alpha virt. eigenvalues -- 3.59314 3.59749 3.62720 3.63246 3.63820 Alpha virt. eigenvalues -- 3.63984 3.65078 3.65623 3.67637 3.69568 Alpha virt. eigenvalues -- 3.70764 3.71948 3.73349 3.74104 3.75761 Alpha virt. eigenvalues -- 3.76291 3.77305 3.78090 3.78264 3.79252 Alpha virt. eigenvalues -- 3.81120 3.82328 3.83223 3.84541 3.86257 Alpha virt. eigenvalues -- 3.86769 3.87122 3.87924 3.89442 3.90492 Alpha virt. eigenvalues -- 3.91319 3.93581 3.94067 3.94881 3.96928 Alpha virt. eigenvalues -- 3.97862 3.98210 3.99073 4.00924 4.02129 Alpha virt. eigenvalues -- 4.02729 4.05001 4.05864 4.06790 4.08791 Alpha virt. eigenvalues -- 4.09818 4.10492 4.11748 4.12170 4.13785 Alpha virt. eigenvalues -- 4.14128 4.15901 4.17007 4.17809 4.18893 Alpha virt. eigenvalues -- 4.19965 4.21252 4.21647 4.22936 4.23487 Alpha virt. eigenvalues -- 4.26090 4.26475 4.27936 4.30107 4.30524 Alpha virt. eigenvalues -- 4.32072 4.33390 4.35252 4.36312 4.38285 Alpha virt. eigenvalues -- 4.38692 4.39481 4.41361 4.42322 4.43247 Alpha virt. eigenvalues -- 4.44354 4.44930 4.46266 4.50469 4.51408 Alpha virt. eigenvalues -- 4.51903 4.52496 4.54709 4.56990 4.58306 Alpha virt. eigenvalues -- 4.58798 4.59304 4.60437 4.61274 4.62333 Alpha virt. eigenvalues -- 4.63472 4.63716 4.65863 4.66727 4.67559 Alpha virt. eigenvalues -- 4.69199 4.70338 4.71315 4.72257 4.73494 Alpha virt. eigenvalues -- 4.75733 4.76413 4.77251 4.79740 4.81331 Alpha virt. eigenvalues -- 4.82416 4.84294 4.86134 4.87007 4.88059 Alpha virt. eigenvalues -- 4.89912 4.90531 4.93970 4.94434 4.96126 Alpha virt. eigenvalues -- 4.97106 4.98386 4.99323 5.02382 5.03086 Alpha virt. eigenvalues -- 5.05391 5.05931 5.06540 5.08547 5.10762 Alpha virt. eigenvalues -- 5.11128 5.12573 5.13632 5.14527 5.17211 Alpha virt. eigenvalues -- 5.17527 5.18975 5.20208 5.20967 5.23008 Alpha virt. eigenvalues -- 5.25766 5.26951 5.27089 5.27945 5.29399 Alpha virt. eigenvalues -- 5.31173 5.33185 5.33370 5.35081 5.35430 Alpha virt. eigenvalues -- 5.37626 5.39857 5.41360 5.44913 5.46285 Alpha virt. eigenvalues -- 5.47387 5.49063 5.50720 5.50870 5.53782 Alpha virt. eigenvalues -- 5.54652 5.58478 5.60081 5.61862 5.62053 Alpha virt. eigenvalues -- 5.67537 5.71504 5.72659 5.79309 5.82329 Alpha virt. eigenvalues -- 5.85356 5.88530 5.90127 5.90723 5.92913 Alpha virt. eigenvalues -- 5.94071 5.96942 5.98223 5.99604 6.01971 Alpha virt. eigenvalues -- 6.05609 6.07031 6.07951 6.11139 6.17124 Alpha virt. eigenvalues -- 6.20198 6.22577 6.31181 6.33631 6.39144 Alpha virt. eigenvalues -- 6.43027 6.49314 6.50625 6.51166 6.52980 Alpha virt. eigenvalues -- 6.54769 6.56692 6.58265 6.59068 6.62759 Alpha virt. eigenvalues -- 6.63784 6.68329 6.68578 6.69889 6.72016 Alpha virt. eigenvalues -- 6.74776 6.77612 6.79296 6.80460 6.84979 Alpha virt. eigenvalues -- 6.87797 6.92430 6.93955 6.97425 6.98961 Alpha virt. eigenvalues -- 7.01216 7.04083 7.04365 7.05847 7.06905 Alpha virt. eigenvalues -- 7.08124 7.11007 7.13221 7.13819 7.19193 Alpha virt. eigenvalues -- 7.21057 7.25950 7.32402 7.37461 7.38033 Alpha virt. eigenvalues -- 7.47040 7.49608 7.51580 7.65397 7.72782 Alpha virt. eigenvalues -- 7.77737 7.80243 7.84305 7.91312 8.22299 Alpha virt. eigenvalues -- 8.29484 8.40134 8.46952 15.27160 15.52709 Alpha virt. eigenvalues -- 16.02268 16.22008 16.75669 17.23570 17.84736 Alpha virt. eigenvalues -- 18.19507 19.02169 19.96243 Beta occ. eigenvalues -- -19.31905 -19.31764 -19.31479 -19.30562 -10.35727 Beta occ. eigenvalues -- -10.35164 -10.30319 -10.28914 -10.28392 -10.27881 Beta occ. eigenvalues -- -1.24565 -1.22988 -1.03552 -1.01095 -0.89328 Beta occ. eigenvalues -- -0.85963 -0.80256 -0.78724 -0.69918 -0.65265 Beta occ. eigenvalues -- -0.64139 -0.62165 -0.59439 -0.56636 -0.55775 Beta occ. eigenvalues -- -0.53483 -0.53179 -0.50455 -0.49291 -0.48606 Beta occ. eigenvalues -- -0.48275 -0.47650 -0.47404 -0.45039 -0.43968 Beta occ. eigenvalues -- -0.43305 -0.39658 -0.38975 -0.37687 -0.34878 Beta virt. eigenvalues -- -0.00891 0.02929 0.03523 0.03814 0.04009 Beta virt. eigenvalues -- 0.05250 0.05501 0.05774 0.05982 0.06255 Beta virt. eigenvalues -- 0.07620 0.07840 0.08178 0.08512 0.09867 Beta virt. eigenvalues -- 0.10198 0.10709 0.11135 0.11609 0.11826 Beta virt. eigenvalues -- 0.11984 0.12347 0.12754 0.13443 0.13788 Beta virt. eigenvalues -- 0.14192 0.14502 0.14744 0.15768 0.15980 Beta virt. eigenvalues -- 0.16190 0.16717 0.17169 0.17520 0.17890 Beta virt. eigenvalues -- 0.18890 0.19072 0.19738 0.20287 0.20534 Beta virt. eigenvalues -- 0.20969 0.21707 0.21922 0.22337 0.22873 Beta virt. eigenvalues -- 0.23427 0.23652 0.24425 0.24472 0.25480 Beta virt. eigenvalues -- 0.25552 0.26059 0.26308 0.26610 0.27191 Beta virt. eigenvalues -- 0.28147 0.28413 0.28620 0.29153 0.29631 Beta virt. eigenvalues -- 0.30025 0.30518 0.30688 0.31282 0.31663 Beta virt. eigenvalues -- 0.32172 0.32513 0.33136 0.33357 0.33937 Beta virt. eigenvalues -- 0.34389 0.35147 0.35509 0.35889 0.36426 Beta virt. eigenvalues -- 0.36899 0.37255 0.37577 0.38172 0.38693 Beta virt. eigenvalues -- 0.39478 0.39556 0.40027 0.40708 0.40804 Beta virt. eigenvalues -- 0.41222 0.41725 0.41953 0.42229 0.42931 Beta virt. eigenvalues -- 0.43028 0.43346 0.44113 0.44951 0.45207 Beta virt. eigenvalues -- 0.45639 0.45821 0.46085 0.46302 0.47073 Beta virt. eigenvalues -- 0.47191 0.47917 0.47975 0.48308 0.48602 Beta virt. eigenvalues -- 0.49292 0.49783 0.50268 0.51029 0.51280 Beta virt. eigenvalues -- 0.51559 0.52091 0.52528 0.52666 0.53239 Beta virt. eigenvalues -- 0.53739 0.54100 0.55136 0.55646 0.56032 Beta virt. eigenvalues -- 0.56186 0.56976 0.57197 0.57524 0.58423 Beta virt. eigenvalues -- 0.58897 0.59428 0.60133 0.60487 0.60556 Beta virt. eigenvalues -- 0.61759 0.62480 0.62871 0.63142 0.63770 Beta virt. eigenvalues -- 0.64494 0.65661 0.66145 0.66516 0.66867 Beta virt. eigenvalues -- 0.67667 0.68078 0.68983 0.69293 0.70487 Beta virt. eigenvalues -- 0.71144 0.72108 0.72811 0.73114 0.74315 Beta virt. eigenvalues -- 0.74523 0.74862 0.76090 0.76954 0.77464 Beta virt. eigenvalues -- 0.77947 0.78114 0.78375 0.79739 0.80117 Beta virt. eigenvalues -- 0.80548 0.81395 0.81554 0.82076 0.82567 Beta virt. eigenvalues -- 0.83207 0.83884 0.84170 0.85132 0.85983 Beta virt. eigenvalues -- 0.86461 0.87016 0.87820 0.88429 0.88813 Beta virt. eigenvalues -- 0.89214 0.90316 0.90615 0.90876 0.91124 Beta virt. eigenvalues -- 0.91626 0.92300 0.92647 0.92814 0.93379 Beta virt. eigenvalues -- 0.94212 0.95041 0.95464 0.95862 0.97094 Beta virt. eigenvalues -- 0.97695 0.98313 0.99082 0.99612 0.99793 Beta virt. eigenvalues -- 1.00110 1.00530 1.00842 1.01937 1.02529 Beta virt. eigenvalues -- 1.03426 1.03491 1.04470 1.04829 1.05139 Beta virt. eigenvalues -- 1.06498 1.06837 1.07437 1.07791 1.08560 Beta virt. eigenvalues -- 1.09008 1.09940 1.10733 1.11389 1.11702 Beta virt. eigenvalues -- 1.11815 1.12403 1.12882 1.13634 1.14054 Beta virt. eigenvalues -- 1.14785 1.15427 1.15525 1.16354 1.16658 Beta virt. eigenvalues -- 1.17624 1.18675 1.19355 1.19855 1.20642 Beta virt. eigenvalues -- 1.21174 1.21379 1.22654 1.23039 1.23946 Beta virt. eigenvalues -- 1.24413 1.24896 1.25864 1.26544 1.27342 Beta virt. eigenvalues -- 1.28122 1.28750 1.29718 1.29773 1.31097 Beta virt. eigenvalues -- 1.31693 1.32474 1.32869 1.33161 1.33578 Beta virt. eigenvalues -- 1.34865 1.35432 1.35850 1.36550 1.37994 Beta virt. eigenvalues -- 1.38576 1.39002 1.39513 1.40567 1.41324 Beta virt. eigenvalues -- 1.42050 1.42738 1.43575 1.44222 1.44584 Beta virt. eigenvalues -- 1.45070 1.45775 1.46480 1.46958 1.47717 Beta virt. eigenvalues -- 1.48691 1.49342 1.49643 1.50342 1.51287 Beta virt. eigenvalues -- 1.51866 1.52539 1.53066 1.53298 1.54585 Beta virt. eigenvalues -- 1.55393 1.55892 1.56399 1.57589 1.57815 Beta virt. eigenvalues -- 1.58534 1.59187 1.59248 1.59648 1.60604 Beta virt. eigenvalues -- 1.61229 1.61549 1.62363 1.63872 1.64048 Beta virt. eigenvalues -- 1.64602 1.65385 1.66335 1.67148 1.67451 Beta virt. eigenvalues -- 1.68477 1.69100 1.69385 1.70243 1.70991 Beta virt. eigenvalues -- 1.71215 1.71812 1.73445 1.74005 1.74547 Beta virt. eigenvalues -- 1.75408 1.76028 1.76803 1.77812 1.78031 Beta virt. eigenvalues -- 1.78695 1.79754 1.80305 1.80639 1.82139 Beta virt. eigenvalues -- 1.82889 1.83742 1.84068 1.85144 1.85878 Beta virt. eigenvalues -- 1.86583 1.87019 1.87656 1.88082 1.89731 Beta virt. eigenvalues -- 1.90238 1.90562 1.92120 1.92318 1.93186 Beta virt. eigenvalues -- 1.93961 1.94282 1.96229 1.96781 1.98007 Beta virt. eigenvalues -- 1.98561 1.98786 2.00490 2.01058 2.02168 Beta virt. eigenvalues -- 2.03486 2.04289 2.05113 2.06767 2.07162 Beta virt. eigenvalues -- 2.07875 2.08254 2.10256 2.10780 2.11122 Beta virt. eigenvalues -- 2.12417 2.13059 2.14174 2.14708 2.16132 Beta virt. eigenvalues -- 2.17068 2.18312 2.18865 2.19422 2.20092 Beta virt. eigenvalues -- 2.20290 2.21752 2.22980 2.23434 2.25449 Beta virt. eigenvalues -- 2.25713 2.26648 2.27397 2.27773 2.29878 Beta virt. eigenvalues -- 2.30501 2.31356 2.32096 2.33919 2.34100 Beta virt. eigenvalues -- 2.35574 2.36363 2.36991 2.37554 2.38647 Beta virt. eigenvalues -- 2.40295 2.42035 2.42717 2.43493 2.45753 Beta virt. eigenvalues -- 2.45773 2.47253 2.49706 2.51021 2.51846 Beta virt. eigenvalues -- 2.53616 2.55771 2.57486 2.58588 2.59596 Beta virt. eigenvalues -- 2.60124 2.62057 2.62785 2.65546 2.67204 Beta virt. eigenvalues -- 2.68501 2.69143 2.70306 2.72719 2.74581 Beta virt. eigenvalues -- 2.76276 2.77608 2.78468 2.80016 2.80354 Beta virt. eigenvalues -- 2.82435 2.83987 2.87504 2.88822 2.89191 Beta virt. eigenvalues -- 2.91700 2.92888 2.94510 2.96078 2.98438 Beta virt. eigenvalues -- 2.99895 3.01292 3.02005 3.03288 3.04750 Beta virt. eigenvalues -- 3.05923 3.07728 3.09264 3.12601 3.13475 Beta virt. eigenvalues -- 3.16953 3.18777 3.20497 3.21269 3.22061 Beta virt. eigenvalues -- 3.22890 3.24307 3.24959 3.26923 3.27081 Beta virt. eigenvalues -- 3.28427 3.29510 3.32348 3.34530 3.35634 Beta virt. eigenvalues -- 3.35976 3.38694 3.39500 3.40473 3.42747 Beta virt. eigenvalues -- 3.44595 3.44919 3.45359 3.45825 3.46485 Beta virt. eigenvalues -- 3.48569 3.49856 3.50590 3.51437 3.52024 Beta virt. eigenvalues -- 3.53107 3.54643 3.56628 3.57345 3.57584 Beta virt. eigenvalues -- 3.59131 3.59561 3.60924 3.63175 3.63518 Beta virt. eigenvalues -- 3.64064 3.64248 3.65420 3.65864 3.67895 Beta virt. eigenvalues -- 3.69793 3.71060 3.72311 3.73787 3.74391 Beta virt. eigenvalues -- 3.76145 3.76735 3.77580 3.78425 3.78694 Beta virt. eigenvalues -- 3.79662 3.81420 3.82680 3.84243 3.84798 Beta virt. eigenvalues -- 3.86648 3.87207 3.88084 3.88512 3.89855 Beta virt. eigenvalues -- 3.90745 3.91764 3.93798 3.94240 3.95276 Beta virt. eigenvalues -- 3.97106 3.98016 3.98735 3.99438 4.01434 Beta virt. eigenvalues -- 4.02437 4.03089 4.05073 4.06146 4.06987 Beta virt. eigenvalues -- 4.08983 4.10165 4.10800 4.12066 4.12831 Beta virt. eigenvalues -- 4.14056 4.14458 4.16134 4.17131 4.17971 Beta virt. eigenvalues -- 4.19080 4.20355 4.21512 4.22562 4.23187 Beta virt. eigenvalues -- 4.23833 4.26349 4.26675 4.28064 4.30245 Beta virt. eigenvalues -- 4.30831 4.32290 4.33646 4.35502 4.36621 Beta virt. eigenvalues -- 4.38599 4.39144 4.39669 4.41715 4.42533 Beta virt. eigenvalues -- 4.43428 4.44618 4.45314 4.46802 4.50676 Beta virt. eigenvalues -- 4.51625 4.52424 4.52685 4.55069 4.57163 Beta virt. eigenvalues -- 4.58470 4.59127 4.59487 4.60668 4.61425 Beta virt. eigenvalues -- 4.62481 4.63570 4.64040 4.66142 4.66821 Beta virt. eigenvalues -- 4.67796 4.69429 4.70759 4.71512 4.72504 Beta virt. eigenvalues -- 4.73620 4.75965 4.76549 4.77463 4.79822 Beta virt. eigenvalues -- 4.81581 4.82524 4.84405 4.86305 4.87047 Beta virt. eigenvalues -- 4.88357 4.90144 4.90782 4.94278 4.94538 Beta virt. eigenvalues -- 4.96221 4.97422 4.98639 4.99500 5.02705 Beta virt. eigenvalues -- 5.03288 5.05744 5.06190 5.07301 5.08619 Beta virt. eigenvalues -- 5.10966 5.11427 5.12658 5.13730 5.14820 Beta virt. eigenvalues -- 5.17577 5.17698 5.19343 5.20321 5.21242 Beta virt. eigenvalues -- 5.23215 5.25909 5.27149 5.27424 5.28022 Beta virt. eigenvalues -- 5.29515 5.31312 5.33387 5.33470 5.35147 Beta virt. eigenvalues -- 5.35553 5.37774 5.40089 5.41445 5.45076 Beta virt. eigenvalues -- 5.46553 5.47573 5.49243 5.50833 5.51157 Beta virt. eigenvalues -- 5.54011 5.54713 5.58783 5.60178 5.61952 Beta virt. eigenvalues -- 5.62139 5.67810 5.71680 5.72749 5.79555 Beta virt. eigenvalues -- 5.82757 5.85643 5.88754 5.90240 5.90796 Beta virt. eigenvalues -- 5.93089 5.94204 5.97065 5.98358 5.99957 Beta virt. eigenvalues -- 6.02208 6.05829 6.07282 6.08048 6.11202 Beta virt. eigenvalues -- 6.17248 6.20261 6.22614 6.31378 6.33686 Beta virt. eigenvalues -- 6.39479 6.43130 6.49353 6.50817 6.51270 Beta virt. eigenvalues -- 6.53116 6.54849 6.56771 6.58329 6.59143 Beta virt. eigenvalues -- 6.62842 6.63830 6.68442 6.68606 6.69901 Beta virt. eigenvalues -- 6.72077 6.74889 6.77671 6.79394 6.80535 Beta virt. eigenvalues -- 6.85054 6.87838 6.92474 6.94059 6.97466 Beta virt. eigenvalues -- 6.99090 7.01261 7.04116 7.04452 7.05922 Beta virt. eigenvalues -- 7.06930 7.08293 7.11088 7.13288 7.13900 Beta virt. eigenvalues -- 7.19294 7.21145 7.25994 7.32572 7.37591 Beta virt. eigenvalues -- 7.38102 7.47298 7.49649 7.51583 7.65539 Beta virt. eigenvalues -- 7.72818 7.77798 7.80312 7.84470 7.91389 Beta virt. eigenvalues -- 8.22460 8.29489 8.40263 8.46966 15.27415 Beta virt. eigenvalues -- 15.52761 16.02376 16.22067 16.76972 17.23587 Beta virt. eigenvalues -- 17.84746 18.19512 19.02358 19.96532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380831 0.473516 -0.000709 -0.012287 -0.077026 -0.046636 2 C 0.473516 7.154046 0.379412 0.534884 -0.599005 0.007661 3 H -0.000709 0.379412 0.405269 -0.021401 -0.028902 -0.037187 4 H -0.012287 0.534884 -0.021401 0.498052 -0.121289 0.029848 5 C -0.077026 -0.599005 -0.028902 -0.121289 7.253627 -0.333704 6 C -0.046636 0.007661 -0.037187 0.029848 -0.333704 6.701447 7 H -0.027781 -0.121202 0.003408 -0.011282 -0.133404 0.409284 8 C -0.017981 -0.038290 0.001367 0.020183 -0.209076 -1.113637 9 H -0.000348 -0.001464 -0.010930 0.001581 0.089221 0.037832 10 C -0.001989 -0.019413 0.001293 -0.003400 -0.101100 0.092376 11 H 0.000628 0.000202 0.000037 -0.000304 -0.000523 -0.001532 12 H 0.000288 -0.001076 -0.000108 -0.000121 -0.006858 -0.001175 13 H -0.000124 0.000506 -0.000262 -0.000128 -0.000686 -0.041558 14 C 0.028986 -0.163920 -0.020842 -0.057943 -0.892079 -0.408967 15 H -0.001464 -0.052692 0.001934 -0.001398 -0.162902 0.025487 16 H 0.003944 0.030007 0.000189 -0.001237 -0.035564 -0.104568 17 H 0.000246 -0.049756 -0.000043 -0.023108 -0.107947 -0.030027 18 O 0.007112 -0.047809 0.001230 -0.027219 -0.510345 0.084292 19 O 0.006057 0.011115 0.004447 -0.000267 -0.147841 -0.021806 20 H 0.001185 0.004366 -0.001664 0.000947 0.038574 -0.011129 21 O 0.006069 0.007968 0.002917 -0.005185 0.090989 -0.272019 22 O -0.000836 0.004653 -0.000047 0.001699 -0.032484 -0.054782 23 H -0.000887 -0.000893 0.000109 0.000576 0.010607 -0.035126 7 8 9 10 11 12 1 H -0.027781 -0.017981 -0.000348 -0.001989 0.000628 0.000288 2 C -0.121202 -0.038290 -0.001464 -0.019413 0.000202 -0.001076 3 H 0.003408 0.001367 -0.010930 0.001293 0.000037 -0.000108 4 H -0.011282 0.020183 0.001581 -0.003400 -0.000304 -0.000121 5 C -0.133404 -0.209076 0.089221 -0.101100 -0.000523 -0.006858 6 C 0.409284 -1.113637 0.037832 0.092376 -0.001532 -0.001175 7 H 1.054215 -0.517147 0.008614 0.067952 0.004932 -0.005336 8 C -0.517147 8.866994 0.024022 -0.268330 -0.020857 -0.015874 9 H 0.008614 0.024022 0.733086 -0.122143 0.000426 -0.015940 10 C 0.067952 -0.268330 -0.122143 6.271640 0.397070 0.391978 11 H 0.004932 -0.020857 0.000426 0.397070 0.354811 0.014106 12 H -0.005336 -0.015874 -0.015940 0.391978 0.014106 0.344978 13 H -0.017118 0.027947 -0.021456 0.390947 -0.017885 -0.000322 14 C 0.037029 0.021219 -0.059008 0.003715 0.003343 0.002809 15 H 0.020253 -0.002975 -0.013742 0.007973 -0.000198 0.000966 16 H -0.002594 -0.016691 -0.008012 0.001578 0.001162 0.000186 17 H -0.000606 -0.002760 -0.001152 -0.000215 0.000081 -0.000055 18 O 0.057142 -0.007163 -0.005145 0.008427 0.000103 0.000395 19 O -0.019958 0.019934 -0.000857 -0.001483 0.001424 0.000132 20 H -0.016838 -0.003783 -0.000314 -0.000971 0.000617 -0.000149 21 O -0.122878 -0.011349 -0.003730 -0.002648 -0.005693 0.009416 22 O 0.029618 -0.014417 0.000664 0.005943 -0.000859 -0.002854 23 H -0.004045 0.012372 0.000645 -0.004201 -0.000831 -0.000553 13 14 15 16 17 18 1 H -0.000124 0.028986 -0.001464 0.003944 0.000246 0.007112 2 C 0.000506 -0.163920 -0.052692 0.030007 -0.049756 -0.047809 3 H -0.000262 -0.020842 0.001934 0.000189 -0.000043 0.001230 4 H -0.000128 -0.057943 -0.001398 -0.001237 -0.023108 -0.027219 5 C -0.000686 -0.892079 -0.162902 -0.035564 -0.107947 -0.510345 6 C -0.041558 -0.408967 0.025487 -0.104568 -0.030027 0.084292 7 H -0.017118 0.037029 0.020253 -0.002594 -0.000606 0.057142 8 C 0.027947 0.021219 -0.002975 -0.016691 -0.002760 -0.007163 9 H -0.021456 -0.059008 -0.013742 -0.008012 -0.001152 -0.005145 10 C 0.390947 0.003715 0.007973 0.001578 -0.000215 0.008427 11 H -0.017885 0.003343 -0.000198 0.001162 0.000081 0.000103 12 H -0.000322 0.002809 0.000966 0.000186 -0.000055 0.000395 13 H 0.399369 0.000565 -0.000357 -0.000161 0.000127 -0.000181 14 C 0.000565 7.305340 0.392820 0.459802 0.532849 0.119221 15 H -0.000357 0.392820 0.519924 -0.027501 -0.031878 0.009972 16 H -0.000161 0.459802 -0.027501 0.401813 0.008622 -0.001666 17 H 0.000127 0.532849 -0.031878 0.008622 0.445458 0.036166 18 O -0.000181 0.119221 0.009972 -0.001666 0.036166 9.069633 19 O 0.000037 0.014875 0.003899 -0.000460 -0.006364 -0.213412 20 H -0.000014 0.006753 0.000107 0.001021 -0.000307 0.024736 21 O 0.006602 0.082467 0.003975 0.019059 0.008156 0.009717 22 O -0.000229 -0.018566 -0.000066 -0.001822 -0.001366 -0.025211 23 H 0.000092 0.000426 -0.001673 0.005835 -0.000856 0.001693 19 20 21 22 23 1 H 0.006057 0.001185 0.006069 -0.000836 -0.000887 2 C 0.011115 0.004366 0.007968 0.004653 -0.000893 3 H 0.004447 -0.001664 0.002917 -0.000047 0.000109 4 H -0.000267 0.000947 -0.005185 0.001699 0.000576 5 C -0.147841 0.038574 0.090989 -0.032484 0.010607 6 C -0.021806 -0.011129 -0.272019 -0.054782 -0.035126 7 H -0.019958 -0.016838 -0.122878 0.029618 -0.004045 8 C 0.019934 -0.003783 -0.011349 -0.014417 0.012372 9 H -0.000857 -0.000314 -0.003730 0.000664 0.000645 10 C -0.001483 -0.000971 -0.002648 0.005943 -0.004201 11 H 0.001424 0.000617 -0.005693 -0.000859 -0.000831 12 H 0.000132 -0.000149 0.009416 -0.002854 -0.000553 13 H 0.000037 -0.000014 0.006602 -0.000229 0.000092 14 C 0.014875 0.006753 0.082467 -0.018566 0.000426 15 H 0.003899 0.000107 0.003975 -0.000066 -0.001673 16 H -0.000460 0.001021 0.019059 -0.001822 0.005835 17 H -0.006364 -0.000307 0.008156 -0.001366 -0.000856 18 O -0.213412 0.024736 0.009717 -0.025211 0.001693 19 O 8.622528 0.161098 0.007853 -0.006794 0.003272 20 H 0.161098 0.539921 0.003313 0.001796 -0.004023 21 O 0.007853 0.003313 8.908711 -0.229282 0.027303 22 O -0.006794 0.001796 -0.229282 8.579845 0.177243 23 H 0.003272 -0.004023 0.027303 0.177243 0.580817 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001643 0.002191 0.000317 -0.001987 -0.002521 0.002883 2 C 0.002191 0.053403 0.011596 -0.014262 -0.012577 0.036463 3 H 0.000317 0.011596 0.003904 -0.005806 -0.000884 0.011376 4 H -0.001987 -0.014262 -0.005806 0.018538 -0.002274 -0.008045 5 C -0.002521 -0.012577 -0.000884 -0.002274 0.030233 -0.001664 6 C 0.002883 0.036463 0.011376 -0.008045 -0.001664 0.000602 7 H -0.000410 0.003635 -0.000766 -0.000053 -0.010669 0.026731 8 C 0.002269 -0.032025 -0.014718 0.011139 0.060530 -0.034271 9 H 0.000108 -0.000231 0.000744 0.000358 0.005863 0.025445 10 C -0.000514 0.000563 0.000380 -0.000773 -0.002443 0.030873 11 H -0.000062 -0.000692 -0.000188 0.000060 0.001740 0.004840 12 H 0.000004 -0.000121 -0.000264 0.000015 0.000062 -0.001135 13 H 0.000005 0.000340 0.000366 -0.000102 -0.000519 0.000519 14 C -0.001402 -0.032106 -0.009133 0.006965 -0.041570 -0.045792 15 H 0.000228 -0.003544 -0.001913 0.000944 -0.001333 -0.002461 16 H -0.000156 -0.001448 -0.000583 0.000401 -0.001184 -0.001976 17 H -0.000092 0.000776 0.000477 -0.000756 -0.004804 -0.001407 18 O 0.000358 0.003129 0.000690 -0.001472 0.000076 0.015401 19 O 0.000197 -0.002427 -0.000579 0.000821 0.002849 -0.009240 20 H 0.000113 -0.000278 -0.000063 0.000003 0.002117 -0.001575 21 O -0.000061 -0.004167 -0.000534 -0.000043 0.004972 -0.055380 22 O 0.000018 0.001176 0.000220 0.000013 0.001144 0.014146 23 H 0.000021 0.000415 0.000108 -0.000077 0.000418 0.001336 7 8 9 10 11 12 1 H -0.000410 0.002269 0.000108 -0.000514 -0.000062 0.000004 2 C 0.003635 -0.032025 -0.000231 0.000563 -0.000692 -0.000121 3 H -0.000766 -0.014718 0.000744 0.000380 -0.000188 -0.000264 4 H -0.000053 0.011139 0.000358 -0.000773 0.000060 0.000015 5 C -0.010669 0.060530 0.005863 -0.002443 0.001740 0.000062 6 C 0.026731 -0.034271 0.025445 0.030873 0.004840 -0.001135 7 H 0.040662 -0.033404 0.000487 -0.002605 0.001099 -0.000049 8 C -0.033404 1.257495 -0.070609 -0.084878 -0.013138 -0.011704 9 H 0.000487 -0.070609 -0.087814 0.016500 0.000943 0.000167 10 C -0.002605 -0.084878 0.016500 -0.058728 0.001191 0.020490 11 H 0.001099 -0.013138 0.000943 0.001191 -0.003325 0.000998 12 H -0.000049 -0.011704 0.000167 0.020490 0.000998 0.037036 13 H -0.000357 0.005733 -0.000234 0.005203 0.003848 -0.002644 14 C 0.000662 -0.007574 -0.003592 -0.001361 -0.000008 0.000547 15 H 0.000653 -0.005198 -0.000975 0.000157 0.000023 0.000104 16 H -0.000015 0.002594 -0.000180 -0.000489 0.000041 0.000187 17 H 0.000140 0.002420 0.000569 -0.000252 -0.000021 -0.000034 18 O -0.000030 -0.009073 -0.000715 0.000741 -0.000216 0.000010 19 O -0.001347 0.003618 0.000125 -0.000331 0.000057 0.000022 20 H 0.000141 -0.001386 0.000025 0.000238 -0.000007 0.000028 21 O -0.008354 0.006442 -0.001841 0.004045 0.001420 -0.000070 22 O 0.000447 -0.002154 0.000170 0.000174 -0.000280 -0.000246 23 H -0.000095 0.000353 0.000049 -0.000035 -0.000018 -0.000061 13 14 15 16 17 18 1 H 0.000005 -0.001402 0.000228 -0.000156 -0.000092 0.000358 2 C 0.000340 -0.032106 -0.003544 -0.001448 0.000776 0.003129 3 H 0.000366 -0.009133 -0.001913 -0.000583 0.000477 0.000690 4 H -0.000102 0.006965 0.000944 0.000401 -0.000756 -0.001472 5 C -0.000519 -0.041570 -0.001333 -0.001184 -0.004804 0.000076 6 C 0.000519 -0.045792 -0.002461 -0.001976 -0.001407 0.015401 7 H -0.000357 0.000662 0.000653 -0.000015 0.000140 -0.000030 8 C 0.005733 -0.007574 -0.005198 0.002594 0.002420 -0.009073 9 H -0.000234 -0.003592 -0.000975 -0.000180 0.000569 -0.000715 10 C 0.005203 -0.001361 0.000157 -0.000489 -0.000252 0.000741 11 H 0.003848 -0.000008 0.000023 0.000041 -0.000021 -0.000216 12 H -0.002644 0.000547 0.000104 0.000187 -0.000034 0.000010 13 H 0.003824 -0.000278 -0.000037 -0.000074 0.000007 0.000088 14 C -0.000278 0.102565 0.009036 0.002184 0.000274 -0.005754 15 H -0.000037 0.009036 -0.001885 0.001481 0.001640 -0.000706 16 H -0.000074 0.002184 0.001481 -0.002187 -0.000500 -0.000619 17 H 0.000007 0.000274 0.001640 -0.000500 0.000742 0.001511 18 O 0.000088 -0.005754 -0.000706 -0.000619 0.001511 0.000347 19 O -0.000035 0.003423 0.000071 0.000277 0.000111 -0.001400 20 H -0.000003 0.000647 0.000011 0.000146 -0.000030 -0.000317 21 O -0.000041 0.011903 0.000689 -0.000153 0.000322 -0.001263 22 O 0.000043 -0.004742 -0.000282 -0.000081 0.000040 -0.000298 23 H 0.000016 -0.001420 -0.000092 -0.000135 -0.000015 0.000075 19 20 21 22 23 1 H 0.000197 0.000113 -0.000061 0.000018 0.000021 2 C -0.002427 -0.000278 -0.004167 0.001176 0.000415 3 H -0.000579 -0.000063 -0.000534 0.000220 0.000108 4 H 0.000821 0.000003 -0.000043 0.000013 -0.000077 5 C 0.002849 0.002117 0.004972 0.001144 0.000418 6 C -0.009240 -0.001575 -0.055380 0.014146 0.001336 7 H -0.001347 0.000141 -0.008354 0.000447 -0.000095 8 C 0.003618 -0.001386 0.006442 -0.002154 0.000353 9 H 0.000125 0.000025 -0.001841 0.000170 0.000049 10 C -0.000331 0.000238 0.004045 0.000174 -0.000035 11 H 0.000057 -0.000007 0.001420 -0.000280 -0.000018 12 H 0.000022 0.000028 -0.000070 -0.000246 -0.000061 13 H -0.000035 -0.000003 -0.000041 0.000043 0.000016 14 C 0.003423 0.000647 0.011903 -0.004742 -0.001420 15 H 0.000071 0.000011 0.000689 -0.000282 -0.000092 16 H 0.000277 0.000146 -0.000153 -0.000081 -0.000135 17 H 0.000111 -0.000030 0.000322 0.000040 -0.000015 18 O -0.001400 -0.000317 -0.001263 -0.000298 0.000075 19 O 0.002531 0.000168 0.002290 -0.000933 -0.000192 20 H 0.000168 -0.000645 0.000525 -0.000568 0.000048 21 O 0.002290 0.000525 0.086476 -0.010137 -0.001381 22 O -0.000933 -0.000568 -0.010137 0.022963 0.001647 23 H -0.000192 0.000048 -0.001381 0.001647 -0.000870 Mulliken charges and spin densities: 1 2 1 H 0.279205 -0.000136 2 C -1.512817 0.009808 3 H 0.320485 -0.005251 4 H 0.198799 0.003608 5 C 2.017718 0.027563 6 C 1.125627 0.007668 7 H 0.307743 0.016503 8 C -0.733705 1.032459 9 H 0.368150 -0.114637 10 C -1.114999 -0.071853 11 H 0.269740 -0.001695 12 H 0.285168 0.043342 13 H 0.274291 0.015668 14 C -1.390891 -0.016524 15 H 0.309535 -0.003388 16 H 0.267056 -0.002468 17 H 0.224736 0.001119 18 O -0.591690 0.000564 19 O -0.437428 0.000075 20 H 0.254758 -0.000660 21 O -0.541731 0.035660 22 O -0.411846 0.022482 23 H 0.232097 0.000093 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.714329 0.008029 5 C 2.017718 0.027563 6 C 1.433370 0.024172 8 C -0.365555 0.917822 10 C -0.285801 -0.014538 14 C -0.589564 -0.021261 18 O -0.591690 0.000564 19 O -0.182670 -0.000586 21 O -0.541731 0.035660 22 O -0.179749 0.022575 Electronic spatial extent (au): = 1534.4781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4298 Y= -1.5273 Z= 0.2830 Tot= 2.1112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1226 YY= -60.3322 ZZ= -60.7443 XY= 3.1486 XZ= 3.5822 YZ= -1.3382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3895 YY= 1.4008 ZZ= 0.9887 XY= 3.1486 XZ= 3.5822 YZ= -1.3382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5089 YYY= 12.4083 ZZZ= 0.1706 XYY= 15.0806 XXY= 2.1022 XXZ= 4.0704 XZZ= 4.3052 YZZ= 9.5619 YYZ= 1.4251 XYZ= 3.4178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.0188 YYYY= -628.1880 ZZZZ= -336.3977 XXXY= 0.2126 XXXZ= 6.7376 YYYX= 32.6675 YYYZ= -1.1748 ZZZX= -3.1210 ZZZY= 0.1482 XXYY= -252.9458 XXZZ= -232.1176 YYZZ= -150.7115 XXYZ= 1.8234 YYXZ= -1.4028 ZZXY= 3.8300 N-N= 6.195290639976D+02 E-N=-2.497168259267D+03 KE= 5.340613008260D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00005 -0.20196 -0.07206 -0.06737 2 C(13) 0.00440 4.94508 1.76453 1.64950 3 H(1) 0.00114 5.10247 1.82069 1.70200 4 H(1) 0.00107 4.77205 1.70279 1.59179 5 C(13) 0.00012 0.13523 0.04825 0.04511 6 C(13) -0.01744 -19.60449 -6.99537 -6.53935 7 H(1) 0.01095 48.95670 17.46897 16.33020 8 C(13) 0.03594 40.39846 14.41517 13.47548 9 H(1) -0.01308 -58.47954 -20.86695 -19.50668 10 C(13) -0.02645 -29.73538 -10.61032 -9.91866 11 H(1) 0.00866 38.70745 13.81178 12.91142 12 H(1) 0.02976 133.00889 47.46088 44.36699 13 H(1) 0.00624 27.88742 9.95092 9.30224 14 C(13) 0.00068 0.76275 0.27217 0.25443 15 H(1) 0.00017 0.73786 0.26329 0.24612 16 H(1) 0.00012 0.54465 0.19434 0.18168 17 H(1) 0.00031 1.37534 0.49076 0.45876 18 O(17) -0.00039 0.23850 0.08510 0.07955 19 O(17) 0.00047 -0.28557 -0.10190 -0.09525 20 H(1) -0.00002 -0.07911 -0.02823 -0.02639 21 O(17) 0.12176 -73.81010 -26.33728 -24.62040 22 O(17) 0.00145 -0.87987 -0.31396 -0.29349 23 H(1) -0.00018 -0.81298 -0.29009 -0.27118 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004249 -0.003340 -0.000908 2 Atom 0.013414 -0.005817 -0.007597 3 Atom 0.005447 0.002382 -0.007830 4 Atom 0.003280 -0.001006 -0.002274 5 Atom 0.012764 -0.007454 -0.005310 6 Atom 0.009085 0.002935 -0.012019 7 Atom 0.001597 0.000755 -0.002352 8 Atom -0.494777 -0.123898 0.618675 9 Atom -0.071050 0.049139 0.021911 10 Atom 0.002376 -0.004025 0.001649 11 Atom -0.000548 -0.000153 0.000701 12 Atom 0.007853 -0.001078 -0.006775 13 Atom 0.014865 -0.009007 -0.005858 14 Atom 0.005259 -0.004054 -0.001205 15 Atom 0.000918 -0.001913 0.000996 16 Atom 0.002001 -0.003159 0.001158 17 Atom 0.002200 -0.001617 -0.000583 18 Atom 0.001638 -0.000488 -0.001149 19 Atom 0.007244 -0.003455 -0.003789 20 Atom 0.002174 -0.000349 -0.001826 21 Atom -0.085453 -0.012585 0.098038 22 Atom -0.023535 0.071290 -0.047755 23 Atom 0.001865 0.000269 -0.002134 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001920 -0.004902 0.000761 2 Atom -0.000931 -0.004080 0.000353 3 Atom -0.008474 -0.002117 0.001822 4 Atom -0.002611 -0.000262 -0.000041 5 Atom 0.000935 0.002644 0.000825 6 Atom 0.008115 -0.003883 -0.004104 7 Atom 0.011783 -0.009244 -0.005743 8 Atom -0.156971 -0.260148 0.704946 9 Atom -0.006281 -0.012902 -0.033902 10 Atom -0.012292 0.001983 0.010679 11 Atom -0.006753 0.009329 -0.008673 12 Atom -0.012247 -0.001459 0.003085 13 Atom 0.002962 0.006219 0.000142 14 Atom -0.002268 0.004657 -0.000533 15 Atom -0.004485 0.005836 -0.003869 16 Atom 0.000473 0.005161 0.000614 17 Atom -0.001090 0.002265 -0.000507 18 Atom 0.000889 0.000391 0.000371 19 Atom 0.002266 -0.001067 -0.000439 20 Atom 0.002357 -0.001580 -0.000463 21 Atom -0.024471 -0.025966 0.099428 22 Atom 0.053308 0.001008 -0.010549 23 Atom 0.003341 0.003801 -0.000145 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -2.208 -0.788 -0.736 0.4979 0.6159 0.6105 1 H(1) Bbb -0.0035 -1.841 -0.657 -0.614 -0.1981 0.7661 -0.6114 Bcc 0.0076 4.049 1.445 1.351 0.8443 -0.1834 -0.5035 Baa -0.0084 -1.124 -0.401 -0.375 0.1807 -0.0698 0.9811 2 C(13) Bbb -0.0059 -0.785 -0.280 -0.262 0.0608 0.9964 0.0597 Bcc 0.0142 1.909 0.681 0.637 0.9817 -0.0489 -0.1843 Baa -0.0082 -4.379 -1.562 -1.461 0.0950 -0.0945 0.9910 3 H(1) Bbb -0.0047 -2.506 -0.894 -0.836 0.6425 0.7662 0.0114 Bcc 0.0129 6.884 2.456 2.296 0.7604 -0.6356 -0.1335 Baa -0.0024 -1.286 -0.459 -0.429 0.3031 0.5852 0.7521 4 H(1) Bbb -0.0021 -1.126 -0.402 -0.376 0.3020 0.6896 -0.6582 Bcc 0.0045 2.412 0.861 0.805 0.9039 -0.4266 -0.0323 Baa -0.0077 -1.038 -0.370 -0.346 -0.0019 0.9474 -0.3201 5 C(13) Bbb -0.0055 -0.733 -0.261 -0.244 -0.1521 0.3161 0.9365 Bcc 0.0132 1.771 0.632 0.591 0.9884 0.0505 0.1435 Baa -0.0132 -1.777 -0.634 -0.593 0.0975 0.1985 0.9752 6 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 -0.5921 0.7992 -0.1035 Bcc 0.0158 2.119 0.756 0.707 0.7999 0.5674 -0.1954 Baa -0.0117 -6.248 -2.229 -2.084 0.7474 -0.5108 0.4249 7 H(1) Bbb -0.0067 -3.599 -1.284 -1.200 -0.0170 0.6246 0.7808 Bcc 0.0185 9.847 3.514 3.284 0.6642 0.5908 -0.4581 Baa -0.5526 -74.153 -26.460 -24.735 0.9823 0.0884 0.1650 8 C(13) Bbb -0.5494 -73.718 -26.305 -24.590 0.0094 0.8570 -0.5152 Bcc 1.1019 147.871 52.764 49.325 -0.1869 0.5076 0.8411 Baa -0.0738 -39.402 -14.060 -13.143 0.9814 0.0959 0.1662 9 H(1) Bbb 0.0018 0.940 0.335 0.313 -0.1914 0.5543 0.8100 Bcc 0.0721 38.462 13.724 12.830 0.0144 0.8268 -0.5623 Baa -0.0184 -2.467 -0.880 -0.823 0.4868 0.7499 -0.4480 10 C(13) Bbb 0.0039 0.525 0.187 0.175 0.6388 0.0441 0.7681 Bcc 0.0145 1.942 0.693 0.648 -0.5957 0.6601 0.4576 Baa -0.0096 -5.116 -1.825 -1.706 -0.5689 0.2976 0.7667 11 H(1) Bbb -0.0070 -3.740 -1.334 -1.247 0.6061 0.7819 0.1462 Bcc 0.0166 8.856 3.160 2.954 0.5559 -0.5478 0.6252 Baa -0.0105 -5.598 -1.998 -1.867 0.4722 0.7604 -0.4459 12 H(1) Bbb -0.0063 -3.364 -1.200 -1.122 0.3518 0.3012 0.8863 Bcc 0.0168 8.963 3.198 2.990 0.8082 -0.5754 -0.1253 Baa -0.0095 -5.092 -1.817 -1.699 -0.1845 0.9436 0.2749 13 H(1) Bbb -0.0074 -3.930 -1.402 -1.311 -0.2172 -0.3119 0.9249 Bcc 0.0169 9.023 3.220 3.010 0.9585 0.1110 0.2625 Baa -0.0048 -0.639 -0.228 -0.213 0.3509 0.8772 -0.3279 14 C(13) Bbb -0.0034 -0.450 -0.161 -0.150 -0.3329 0.4441 0.8319 Bcc 0.0081 1.089 0.389 0.363 0.8753 -0.1827 0.4478 Baa -0.0053 -2.826 -1.008 -0.942 0.7179 0.6409 -0.2718 15 H(1) Bbb -0.0045 -2.392 -0.854 -0.798 -0.2767 0.6210 0.7333 Bcc 0.0098 5.218 1.862 1.740 0.6388 -0.4512 0.6232 Baa -0.0036 -1.941 -0.693 -0.648 -0.6315 -0.2949 0.7171 16 H(1) Bbb -0.0032 -1.695 -0.605 -0.565 -0.2543 0.9525 0.1678 Bcc 0.0068 3.637 1.298 1.213 0.7325 0.0764 0.6764 Baa -0.0020 -1.044 -0.373 -0.348 0.4543 0.7570 -0.4697 17 H(1) Bbb -0.0018 -0.949 -0.339 -0.316 -0.2555 0.6158 0.7453 Bcc 0.0037 1.993 0.711 0.665 0.8534 -0.2186 0.4732 Baa -0.0013 0.095 0.034 0.032 0.0033 -0.4119 0.9112 18 O(17) Bbb -0.0007 0.052 0.019 0.017 -0.3806 0.8421 0.3821 Bcc 0.0020 -0.147 -0.053 -0.049 0.9247 0.3481 0.1540 Baa -0.0041 0.298 0.106 0.100 -0.0784 0.7187 0.6909 19 O(17) Bbb -0.0037 0.267 0.095 0.089 0.2080 -0.6660 0.7164 Bcc 0.0078 -0.565 -0.202 -0.189 0.9750 0.1999 -0.0972 Baa -0.0025 -1.325 -0.473 -0.442 0.4402 -0.3028 0.8453 20 H(1) Bbb -0.0015 -0.822 -0.293 -0.274 -0.3252 0.8238 0.4644 Bcc 0.0040 2.146 0.766 0.716 0.8370 0.4793 -0.2641 Baa -0.0931 6.740 2.405 2.248 0.9332 0.3547 -0.0577 21 O(17) Bbb -0.0683 4.940 1.763 1.648 -0.3311 0.7862 -0.5218 Bcc 0.1614 -11.680 -4.168 -3.896 -0.1397 0.5060 0.8511 Baa -0.0532 3.846 1.372 1.283 -0.5987 0.3188 0.7348 22 O(17) Bbb -0.0427 3.087 1.101 1.030 0.6901 -0.2603 0.6753 Bcc 0.0958 -6.933 -2.474 -2.313 0.4065 0.9114 -0.0641 Baa -0.0052 -2.760 -0.985 -0.921 -0.5714 0.3703 0.7324 23 H(1) Bbb -0.0005 -0.274 -0.098 -0.092 -0.2113 0.7959 -0.5673 Bcc 0.0057 3.034 1.083 1.012 0.7930 0.4789 0.3765 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.8542576 201,-1.5487032551,-1.8230930755\C,0.836102321,-1.8927464592,-0.7908734 743\H,0.0165754145,-2.6009881496,-0.6750575751\H,1.773584469,-2.406487 6148,-0.5814544678\C,0.6741186164,-0.7226027692,0.1684898984\C,-0.5974 946325,0.0824766294,-0.1680598146\H,-0.5169458621,0.4530627094,-1.1959 777263\C,-1.8624845785,-0.6817947755,-0.0315029955\H,-1.8832059109,-1. 5747155466,0.5770053846\C,-3.1366683317,-0.1198411087,-0.5370251002\H, -2.987336873,0.4277280406,-1.4699999585\H,-3.5642797234,0.5944064593,0 .1766299368\H,-3.8806158093,-0.8985249023,-0.7024629921\C,0.7060678164 ,-1.1726907243,1.6217733721\H,-0.0512278074,-1.9328954499,1.80331051\H ,0.5249342585,-0.3361668842,2.2941483515\H,1.6803586473,-1.6039998723, 1.846007751\O,1.826363329,0.1392193487,0.097693542\O,1.9929507012,0.64 64614042,-1.2193369367\H,1.4801461971,1.466370185,-1.1720259891\O,-0.7 554738751,1.2366947248,0.6793986145\O,0.1223839058,2.2807260117,0.2512 726906\H,0.8717531077,2.1490369987,0.844805054\\Version=EM64L-G09RevD. 01\State=2-A\HF=-537.1591042\S2=0.754829\S2-1=0.\S2A=0.750018\RMSD=9.7 33e-09\RMSF=4.860e-06\Dipole=-0.5786945,-0.5846955,0.1147583\Quadrupol e=-1.6214279,0.9042491,0.7171787,2.4164283,2.639787,-1.0794334\PG=C01 [X(C6H13O4)]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 8 days 5 hours 9 minutes 2.1 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 23:49:40 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-avtz-16ooh-15-p027.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.8542576201,-1.5487032551,-1.8230930755 C,0,0.836102321,-1.8927464592,-0.7908734743 H,0,0.0165754145,-2.6009881496,-0.6750575751 H,0,1.773584469,-2.4064876148,-0.5814544678 C,0,0.6741186164,-0.7226027692,0.1684898984 C,0,-0.5974946325,0.0824766294,-0.1680598146 H,0,-0.5169458621,0.4530627094,-1.1959777263 C,0,-1.8624845785,-0.6817947755,-0.0315029955 H,0,-1.8832059109,-1.5747155466,0.5770053846 C,0,-3.1366683317,-0.1198411087,-0.5370251002 H,0,-2.987336873,0.4277280406,-1.4699999585 H,0,-3.5642797234,0.5944064593,0.1766299368 H,0,-3.8806158093,-0.8985249023,-0.7024629921 C,0,0.7060678164,-1.1726907243,1.6217733721 H,0,-0.0512278074,-1.9328954499,1.80331051 H,0,0.5249342585,-0.3361668842,2.2941483515 H,0,1.6803586473,-1.6039998723,1.846007751 O,0,1.826363329,0.1392193487,0.097693542 O,0,1.9929507012,0.6464614042,-1.2193369367 H,0,1.4801461971,1.466370185,-1.1720259891 O,0,-0.7554738751,1.2366947248,0.6793986145 O,0,0.1223839058,2.2807260117,0.2512726906 H,0,0.8717531077,2.1490369987,0.844805054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5218 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5422 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5217 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4406 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0956 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4842 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4406 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4815 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0965 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4211 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9682 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4297 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.965 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5998 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4876 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8953 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6862 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.66 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4535 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.5848 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.8637 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 110.1131 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 112.3415 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 109.6618 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 101.9513 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.7045 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.4473 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 112.352 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.853 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 106.7961 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 105.3653 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 119.576 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 120.4177 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 119.2761 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 111.3522 calculate D2E/DX2 analytically ! ! A23 A(8,10,12) 111.1248 calculate D2E/DX2 analytically ! ! A24 A(8,10,13) 111.59 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 106.4246 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 108.7834 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.3422 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 110.5673 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 111.0481 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 109.4284 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.5431 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.1559 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 109.0344 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.6601 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 101.238 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 109.9739 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 101.1273 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.4237 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) -177.5452 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -64.9284 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.162 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 61.8691 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) 174.4859 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.0812 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -57.8876 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 54.7292 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -59.3568 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 62.5594 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) -177.3314 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) 174.8801 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) -63.2037 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,21) 56.9055 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) 62.2618 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) -175.822 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,21) -55.7128 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -55.7749 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) -176.3287 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 63.2545 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 69.2896 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -51.2642 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) -171.6809 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) -173.3991 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 66.0471 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -54.3697 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) 59.6774 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) -62.2238 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) 178.5516 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 20.2826 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -169.5767 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,9) 142.1176 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,10) -47.7417 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,9) -103.6462 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,10) 66.4945 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) 77.3991 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -41.6989 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) -157.3569 calculate D2E/DX2 analytically ! ! D40 D(6,8,10,11) 37.4429 calculate D2E/DX2 analytically ! ! D41 D(6,8,10,12) -81.0147 calculate D2E/DX2 analytically ! ! D42 D(6,8,10,13) 159.2128 calculate D2E/DX2 analytically ! ! D43 D(9,8,10,11) -152.3871 calculate D2E/DX2 analytically ! ! D44 D(9,8,10,12) 89.1554 calculate D2E/DX2 analytically ! ! D45 D(9,8,10,13) -30.6172 calculate D2E/DX2 analytically ! ! D46 D(5,18,19,20) 90.7376 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -96.3131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.854258 -1.548703 -1.823093 2 6 0 0.836102 -1.892746 -0.790873 3 1 0 0.016575 -2.600988 -0.675058 4 1 0 1.773584 -2.406488 -0.581454 5 6 0 0.674119 -0.722603 0.168490 6 6 0 -0.597495 0.082477 -0.168060 7 1 0 -0.516946 0.453063 -1.195978 8 6 0 -1.862485 -0.681795 -0.031503 9 1 0 -1.883206 -1.574716 0.577005 10 6 0 -3.136668 -0.119841 -0.537025 11 1 0 -2.987337 0.427728 -1.470000 12 1 0 -3.564280 0.594406 0.176630 13 1 0 -3.880616 -0.898525 -0.702463 14 6 0 0.706068 -1.172691 1.621773 15 1 0 -0.051228 -1.932895 1.803311 16 1 0 0.524934 -0.336167 2.294148 17 1 0 1.680359 -1.604000 1.846008 18 8 0 1.826363 0.139219 0.097694 19 8 0 1.992951 0.646461 -1.219337 20 1 0 1.480146 1.466370 -1.172026 21 8 0 -0.755474 1.236695 0.679399 22 8 0 0.122384 2.280726 0.251273 23 1 0 0.871753 2.149037 0.844805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088197 0.000000 3 H 1.768333 1.089332 0.000000 4 H 1.767094 1.089339 1.770218 0.000000 5 C 2.163630 1.521793 2.161543 2.146325 0.000000 6 C 2.739976 2.518850 2.799127 3.462348 1.542212 7 H 2.506100 2.738187 3.143760 3.714996 2.159304 8 C 3.367791 3.053755 2.761944 4.061774 2.544802 9 H 3.640722 3.060535 2.496010 3.925046 2.726333 10 C 4.429798 4.357814 4.014734 5.416762 3.922138 11 H 4.334605 4.523771 4.339187 5.611476 4.173028 12 H 5.302385 5.146392 4.874263 6.170320 4.438310 13 H 4.908928 4.821174 4.252909 5.853083 4.640594 14 C 3.468494 2.521161 2.791212 2.741543 1.521720 15 H 3.757434 2.742035 2.567733 3.039956 2.159531 16 H 4.304692 3.469456 3.768823 3.756920 2.165644 17 H 3.761356 2.783754 3.180869 2.558369 2.145564 18 O 2.735597 2.428797 3.373605 2.635271 1.440631 19 O 2.545563 2.823022 3.840342 3.126582 2.353661 20 H 3.147426 3.441473 4.351140 3.928601 2.690403 21 O 4.075800 3.806339 4.142273 4.610712 2.478630 22 O 4.416238 4.360428 4.969951 5.038836 3.054709 23 H 4.559744 4.360359 5.060044 4.858016 2.956819 6 7 8 9 10 6 C 0.000000 7 H 1.095645 0.000000 8 C 1.484237 2.110540 0.000000 9 H 2.225862 3.020268 1.080749 0.000000 10 C 2.573805 2.761410 1.481516 2.220111 0.000000 11 H 2.743281 2.485671 2.136728 3.069058 1.092050 12 H 3.030297 3.345187 2.137315 2.773337 1.096497 13 H 3.467973 3.658500 2.137759 2.466560 1.089576 14 C 2.545235 3.475422 3.093827 2.820905 4.531614 15 H 2.871660 3.860754 2.865736 2.233441 4.276012 16 H 2.738171 3.726846 3.350803 3.206512 4.633538 17 H 3.476965 4.279408 4.114274 3.782885 5.575421 18 O 2.439043 2.695029 3.781317 4.114391 5.010156 19 O 2.851959 2.517445 4.247304 4.815087 5.231229 20 H 2.690669 2.239585 4.133834 4.859985 4.922831 21 O 1.440612 2.046463 2.326254 3.030890 2.998327 22 O 2.350822 2.417360 3.577177 4.358087 4.123780 23 H 2.730431 2.994930 4.032069 4.639811 4.808815 11 12 13 14 15 11 H 0.000000 12 H 1.752722 0.000000 13 H 1.773699 1.761169 0.000000 14 C 5.075593 4.842204 5.149263 0.000000 15 H 4.990776 4.623297 4.691805 1.088285 0.000000 16 H 5.204651 4.698034 5.357686 1.088425 1.767039 17 H 6.075459 5.926723 6.157665 1.088830 1.763062 18 O 5.070760 5.410403 5.855491 2.301953 3.275384 19 O 4.991387 5.730117 6.095320 3.610719 4.468573 20 H 4.596300 5.293905 5.878009 3.920351 4.769983 21 O 3.202429 2.924842 4.029295 2.971416 3.435905 22 O 4.008334 4.054717 5.200121 3.760990 4.493725 23 H 4.818070 4.747812 5.853775 3.415407 4.293344 16 17 18 19 20 16 H 0.000000 17 H 1.772917 0.000000 18 O 2.596945 2.473203 0.000000 19 O 3.932583 3.815577 1.421132 0.000000 20 H 4.021932 4.309963 1.869059 0.968224 0.000000 21 O 2.592442 3.919669 2.865086 3.392257 2.911790 22 O 3.344176 4.479013 2.741019 2.886613 2.128961 23 H 2.897778 3.967560 2.347088 2.788458 2.214449 21 22 23 21 O 0.000000 22 O 1.429660 0.000000 23 H 1.872858 0.964975 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.910455 -1.515259 -1.821887 2 6 0 0.897766 -1.861604 -0.790355 3 1 0 0.097962 -2.592762 -0.679151 4 1 0 1.848430 -2.349248 -0.577986 5 6 0 0.699134 -0.698257 0.170385 6 6 0 -0.593182 0.071478 -0.169976 7 1 0 -0.518886 0.446097 -1.196903 8 6 0 -1.836783 -0.728216 -0.039961 9 1 0 -1.834923 -1.622502 0.566890 10 6 0 -3.124164 -0.201267 -0.549730 11 1 0 -2.986462 0.352016 -1.481121 12 1 0 -3.574533 0.499375 0.163413 13 1 0 -3.845301 -1.000194 -0.719589 14 6 0 0.737794 -1.149987 1.622996 15 1 0 0.001387 -1.931464 1.800085 16 1 0 0.530542 -0.320128 2.296087 17 1 0 1.722880 -1.554226 1.850476 18 8 0 1.827032 0.195665 0.105837 19 8 0 1.984673 0.709838 -1.209606 20 1 0 1.448886 1.514956 -1.162966 21 8 0 -0.786910 1.219227 0.678848 22 8 0 0.063051 2.288261 0.256166 23 1 0 0.813404 2.176527 0.852542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5975109 1.1008952 0.8723170 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5449302198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5290639976 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p027.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 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.159104195 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.14905569D+03 **** Warning!!: The largest beta MO coefficient is 0.14688325D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.21D+01 1.53D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.86D+00 4.00D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.06D-01 1.15D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D-02 1.03D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.48D-04 1.27D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.59D-06 7.42D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.72D-08 7.15D-06. 52 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.80D-10 8.29D-07. 7 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.79D-12 7.04D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.29D-14 8.10D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.47D-15 2.99D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.97D-15 5.28D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.90D-15 3.29D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 5.10D-15 6.11D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 2.01D-15 2.87D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 3.74D-15 4.44D-09. 3 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 9.64D-15 6.93D-09. 2 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 1.98D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 568 with 72 vectors. Isotropic polarizability for W= 0.000000 95.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32042 -19.31809 -19.31477 -19.30565 -10.35729 Alpha occ. eigenvalues -- -10.35087 -10.31418 -10.28847 -10.28393 -10.27891 Alpha occ. eigenvalues -- -1.24710 -1.23092 -1.03813 -1.01252 -0.90324 Alpha occ. eigenvalues -- -0.86960 -0.80297 -0.78984 -0.71109 -0.66211 Alpha occ. eigenvalues -- -0.64462 -0.62321 -0.59629 -0.56847 -0.56340 Alpha occ. eigenvalues -- -0.53798 -0.53256 -0.50854 -0.50588 -0.48957 Alpha occ. eigenvalues -- -0.48517 -0.47750 -0.47551 -0.45211 -0.44440 Alpha occ. eigenvalues -- -0.43396 -0.39894 -0.39062 -0.37771 -0.34977 Alpha occ. eigenvalues -- -0.29709 Alpha virt. eigenvalues -- 0.02757 0.03385 0.03735 0.03849 0.05087 Alpha virt. eigenvalues -- 0.05338 0.05504 0.05907 0.06130 0.07437 Alpha virt. eigenvalues -- 0.07690 0.08074 0.08420 0.09663 0.10057 Alpha virt. eigenvalues -- 0.10674 0.10976 0.11370 0.11636 0.11732 Alpha virt. eigenvalues -- 0.12280 0.12600 0.13308 0.13559 0.14078 Alpha virt. eigenvalues -- 0.14333 0.14657 0.15617 0.15724 0.16020 Alpha virt. eigenvalues -- 0.16571 0.17082 0.17452 0.17707 0.18649 Alpha virt. eigenvalues -- 0.18973 0.19666 0.20212 0.20477 0.20836 Alpha virt. eigenvalues -- 0.21633 0.21837 0.22072 0.22744 0.23269 Alpha virt. eigenvalues -- 0.23436 0.24252 0.24385 0.25341 0.25423 Alpha virt. eigenvalues -- 0.25862 0.26181 0.26500 0.27127 0.28005 Alpha virt. eigenvalues -- 0.28272 0.28554 0.29003 0.29526 0.29759 Alpha virt. eigenvalues -- 0.30397 0.30487 0.31206 0.31614 0.32142 Alpha virt. eigenvalues -- 0.32373 0.33062 0.33277 0.33768 0.34042 Alpha virt. eigenvalues -- 0.34915 0.35435 0.35790 0.36045 0.36775 Alpha virt. eigenvalues -- 0.37160 0.37544 0.38045 0.38597 0.39329 Alpha virt. eigenvalues -- 0.39499 0.39964 0.40603 0.40738 0.41117 Alpha virt. eigenvalues -- 0.41478 0.41741 0.41952 0.42859 0.42919 Alpha virt. eigenvalues -- 0.43320 0.44067 0.44726 0.45012 0.45581 Alpha virt. eigenvalues -- 0.45797 0.46031 0.46117 0.46985 0.47101 Alpha virt. eigenvalues -- 0.47784 0.47926 0.48276 0.48420 0.49232 Alpha virt. eigenvalues -- 0.49677 0.50195 0.50943 0.51218 0.51506 Alpha virt. eigenvalues -- 0.52031 0.52445 0.52633 0.53146 0.53679 Alpha virt. eigenvalues -- 0.54029 0.55080 0.55586 0.55897 0.56155 Alpha virt. eigenvalues -- 0.56828 0.57049 0.57302 0.58349 0.58804 Alpha virt. eigenvalues -- 0.59441 0.60123 0.60446 0.60535 0.61723 Alpha virt. eigenvalues -- 0.62463 0.62875 0.63017 0.63764 0.64369 Alpha virt. eigenvalues -- 0.65612 0.66101 0.66459 0.66863 0.67652 Alpha virt. eigenvalues -- 0.68095 0.68925 0.69202 0.70350 0.71094 Alpha virt. eigenvalues -- 0.72092 0.72785 0.73163 0.74213 0.74526 Alpha virt. eigenvalues -- 0.74804 0.76010 0.76797 0.77336 0.77730 Alpha virt. eigenvalues -- 0.78071 0.78322 0.79595 0.80063 0.80463 Alpha virt. eigenvalues -- 0.81371 0.81570 0.82014 0.82562 0.83023 Alpha virt. eigenvalues -- 0.83894 0.84147 0.85075 0.85934 0.86480 Alpha virt. eigenvalues -- 0.86971 0.87653 0.88405 0.88778 0.89186 Alpha virt. eigenvalues -- 0.90275 0.90569 0.90852 0.91146 0.91582 Alpha virt. eigenvalues -- 0.92229 0.92594 0.92626 0.93367 0.94201 Alpha virt. eigenvalues -- 0.94939 0.95328 0.95845 0.97045 0.97372 Alpha virt. eigenvalues -- 0.98174 0.99028 0.99600 0.99752 1.00046 Alpha virt. eigenvalues -- 1.00506 1.00832 1.01921 1.02541 1.03373 Alpha virt. eigenvalues -- 1.03455 1.04450 1.04690 1.05098 1.06496 Alpha virt. eigenvalues -- 1.06775 1.07483 1.07809 1.08440 1.08946 Alpha virt. eigenvalues -- 1.09931 1.10716 1.11261 1.11656 1.11805 Alpha virt. eigenvalues -- 1.12344 1.12853 1.13581 1.14105 1.14710 Alpha virt. eigenvalues -- 1.15409 1.15479 1.16269 1.16634 1.17580 Alpha virt. eigenvalues -- 1.18682 1.19275 1.19862 1.20598 1.21123 Alpha virt. eigenvalues -- 1.21395 1.22680 1.23073 1.24050 1.24417 Alpha virt. eigenvalues -- 1.24895 1.25773 1.26487 1.27354 1.28137 Alpha virt. eigenvalues -- 1.28648 1.29690 1.29813 1.31061 1.31579 Alpha virt. eigenvalues -- 1.32465 1.32869 1.33124 1.33300 1.34870 Alpha virt. eigenvalues -- 1.35382 1.35835 1.36551 1.37946 1.38545 Alpha virt. eigenvalues -- 1.38932 1.39508 1.40528 1.41272 1.42006 Alpha virt. eigenvalues -- 1.42686 1.43551 1.44143 1.44493 1.45058 Alpha virt. eigenvalues -- 1.45745 1.46408 1.46912 1.47674 1.48620 Alpha virt. eigenvalues -- 1.49343 1.49442 1.50230 1.51216 1.51891 Alpha virt. eigenvalues -- 1.52388 1.52919 1.53253 1.54552 1.55327 Alpha virt. eigenvalues -- 1.55808 1.56337 1.57441 1.57696 1.58437 Alpha virt. eigenvalues -- 1.59053 1.59179 1.59626 1.60586 1.61172 Alpha virt. eigenvalues -- 1.61428 1.62192 1.63743 1.63871 1.64473 Alpha virt. eigenvalues -- 1.65299 1.66212 1.67015 1.67344 1.68436 Alpha virt. eigenvalues -- 1.68964 1.69212 1.70080 1.70934 1.71117 Alpha virt. eigenvalues -- 1.71762 1.73461 1.73890 1.74230 1.75391 Alpha virt. eigenvalues -- 1.76005 1.76760 1.77673 1.77887 1.78640 Alpha virt. eigenvalues -- 1.79596 1.80215 1.80568 1.82037 1.82630 Alpha virt. eigenvalues -- 1.83615 1.83953 1.84962 1.85741 1.86205 Alpha virt. eigenvalues -- 1.86874 1.87528 1.87944 1.89682 1.90145 Alpha virt. eigenvalues -- 1.90348 1.91979 1.92203 1.93075 1.93801 Alpha virt. eigenvalues -- 1.94191 1.96106 1.96705 1.97828 1.98412 Alpha virt. eigenvalues -- 1.98698 2.00430 2.00968 2.02021 2.03310 Alpha virt. eigenvalues -- 2.04074 2.04862 2.06715 2.07005 2.07789 Alpha virt. eigenvalues -- 2.08047 2.10090 2.10333 2.10992 2.12379 Alpha virt. eigenvalues -- 2.12956 2.14040 2.14584 2.15983 2.16853 Alpha virt. eigenvalues -- 2.18266 2.18806 2.19269 2.20048 2.20080 Alpha virt. eigenvalues -- 2.21726 2.22663 2.23198 2.25282 2.25613 Alpha virt. eigenvalues -- 2.26618 2.27372 2.27774 2.29811 2.30330 Alpha virt. eigenvalues -- 2.31288 2.32063 2.33796 2.33898 2.35456 Alpha virt. eigenvalues -- 2.36257 2.36898 2.37460 2.38536 2.40088 Alpha virt. eigenvalues -- 2.41951 2.42520 2.43386 2.45296 2.45658 Alpha virt. eigenvalues -- 2.47139 2.49465 2.50600 2.51712 2.53509 Alpha virt. eigenvalues -- 2.55724 2.57316 2.58537 2.59464 2.60039 Alpha virt. eigenvalues -- 2.62001 2.62595 2.65431 2.67117 2.68388 Alpha virt. eigenvalues -- 2.69087 2.70132 2.72428 2.74485 2.76192 Alpha virt. eigenvalues -- 2.77456 2.78317 2.79864 2.80167 2.82389 Alpha virt. eigenvalues -- 2.83883 2.87335 2.88694 2.88963 2.91628 Alpha virt. eigenvalues -- 2.92622 2.94329 2.95718 2.98312 2.99698 Alpha virt. eigenvalues -- 3.01013 3.01677 3.03041 3.04585 3.05530 Alpha virt. eigenvalues -- 3.07522 3.08949 3.12194 3.13058 3.16606 Alpha virt. eigenvalues -- 3.18576 3.20075 3.20576 3.21474 3.21714 Alpha virt. eigenvalues -- 3.24018 3.24743 3.26722 3.26920 3.28151 Alpha virt. eigenvalues -- 3.29255 3.31928 3.33639 3.35160 3.35645 Alpha virt. eigenvalues -- 3.38027 3.38828 3.40217 3.42461 3.43892 Alpha virt. eigenvalues -- 3.44614 3.45096 3.45545 3.46325 3.48325 Alpha virt. eigenvalues -- 3.49567 3.50238 3.51149 3.51841 3.52799 Alpha virt. eigenvalues -- 3.54486 3.56053 3.56938 3.57213 3.58868 Alpha virt. eigenvalues -- 3.59314 3.59750 3.62720 3.63246 3.63820 Alpha virt. eigenvalues -- 3.63984 3.65078 3.65623 3.67637 3.69568 Alpha virt. eigenvalues -- 3.70764 3.71948 3.73349 3.74104 3.75761 Alpha virt. eigenvalues -- 3.76291 3.77305 3.78090 3.78264 3.79252 Alpha virt. eigenvalues -- 3.81120 3.82328 3.83223 3.84541 3.86257 Alpha virt. eigenvalues -- 3.86769 3.87122 3.87924 3.89442 3.90492 Alpha virt. eigenvalues -- 3.91319 3.93581 3.94067 3.94881 3.96928 Alpha virt. eigenvalues -- 3.97862 3.98210 3.99073 4.00924 4.02129 Alpha virt. eigenvalues -- 4.02729 4.05001 4.05864 4.06790 4.08791 Alpha virt. eigenvalues -- 4.09818 4.10492 4.11748 4.12170 4.13785 Alpha virt. eigenvalues -- 4.14128 4.15901 4.17007 4.17809 4.18893 Alpha virt. eigenvalues -- 4.19965 4.21252 4.21647 4.22936 4.23487 Alpha virt. eigenvalues -- 4.26090 4.26475 4.27936 4.30107 4.30524 Alpha virt. eigenvalues -- 4.32072 4.33390 4.35252 4.36312 4.38285 Alpha virt. eigenvalues -- 4.38693 4.39481 4.41361 4.42322 4.43247 Alpha virt. eigenvalues -- 4.44354 4.44930 4.46266 4.50469 4.51408 Alpha virt. eigenvalues -- 4.51903 4.52496 4.54709 4.56990 4.58306 Alpha virt. eigenvalues -- 4.58798 4.59304 4.60437 4.61274 4.62333 Alpha virt. eigenvalues -- 4.63472 4.63716 4.65863 4.66727 4.67559 Alpha virt. eigenvalues -- 4.69199 4.70338 4.71315 4.72257 4.73494 Alpha virt. eigenvalues -- 4.75733 4.76413 4.77251 4.79740 4.81331 Alpha virt. eigenvalues -- 4.82416 4.84294 4.86134 4.87007 4.88059 Alpha virt. eigenvalues -- 4.89912 4.90531 4.93970 4.94434 4.96126 Alpha virt. eigenvalues -- 4.97106 4.98386 4.99323 5.02382 5.03086 Alpha virt. eigenvalues -- 5.05391 5.05931 5.06540 5.08547 5.10762 Alpha virt. eigenvalues -- 5.11128 5.12573 5.13632 5.14527 5.17211 Alpha virt. eigenvalues -- 5.17527 5.18975 5.20208 5.20967 5.23008 Alpha virt. eigenvalues -- 5.25766 5.26951 5.27089 5.27945 5.29399 Alpha virt. eigenvalues -- 5.31173 5.33185 5.33370 5.35081 5.35430 Alpha virt. eigenvalues -- 5.37626 5.39857 5.41360 5.44913 5.46285 Alpha virt. eigenvalues -- 5.47387 5.49063 5.50720 5.50870 5.53782 Alpha virt. eigenvalues -- 5.54652 5.58478 5.60081 5.61862 5.62053 Alpha virt. eigenvalues -- 5.67537 5.71504 5.72659 5.79309 5.82329 Alpha virt. eigenvalues -- 5.85356 5.88530 5.90127 5.90723 5.92913 Alpha virt. eigenvalues -- 5.94071 5.96942 5.98223 5.99604 6.01971 Alpha virt. eigenvalues -- 6.05609 6.07031 6.07951 6.11139 6.17124 Alpha virt. eigenvalues -- 6.20198 6.22577 6.31181 6.33631 6.39144 Alpha virt. eigenvalues -- 6.43027 6.49315 6.50625 6.51166 6.52980 Alpha virt. eigenvalues -- 6.54769 6.56692 6.58265 6.59068 6.62759 Alpha virt. eigenvalues -- 6.63784 6.68329 6.68578 6.69889 6.72016 Alpha virt. eigenvalues -- 6.74776 6.77612 6.79296 6.80460 6.84979 Alpha virt. eigenvalues -- 6.87797 6.92430 6.93955 6.97425 6.98961 Alpha virt. eigenvalues -- 7.01216 7.04083 7.04365 7.05847 7.06905 Alpha virt. eigenvalues -- 7.08124 7.11007 7.13221 7.13819 7.19193 Alpha virt. eigenvalues -- 7.21057 7.25950 7.32402 7.37461 7.38033 Alpha virt. eigenvalues -- 7.47040 7.49608 7.51580 7.65397 7.72782 Alpha virt. eigenvalues -- 7.77737 7.80243 7.84305 7.91312 8.22299 Alpha virt. eigenvalues -- 8.29484 8.40134 8.46952 15.27160 15.52709 Alpha virt. eigenvalues -- 16.02268 16.22008 16.75669 17.23570 17.84736 Alpha virt. eigenvalues -- 18.19507 19.02169 19.96243 Beta occ. eigenvalues -- -19.31905 -19.31765 -19.31479 -19.30562 -10.35727 Beta occ. eigenvalues -- -10.35164 -10.30319 -10.28914 -10.28392 -10.27881 Beta occ. eigenvalues -- -1.24565 -1.22988 -1.03552 -1.01095 -0.89328 Beta occ. eigenvalues -- -0.85963 -0.80256 -0.78724 -0.69918 -0.65265 Beta occ. eigenvalues -- -0.64139 -0.62165 -0.59439 -0.56636 -0.55775 Beta occ. eigenvalues -- -0.53483 -0.53179 -0.50455 -0.49291 -0.48606 Beta occ. eigenvalues -- -0.48275 -0.47650 -0.47404 -0.45039 -0.43968 Beta occ. eigenvalues -- -0.43305 -0.39658 -0.38975 -0.37687 -0.34878 Beta virt. eigenvalues -- -0.00891 0.02929 0.03523 0.03814 0.04009 Beta virt. eigenvalues -- 0.05250 0.05501 0.05774 0.05982 0.06255 Beta virt. eigenvalues -- 0.07620 0.07840 0.08178 0.08512 0.09867 Beta virt. eigenvalues -- 0.10198 0.10709 0.11135 0.11609 0.11826 Beta virt. eigenvalues -- 0.11984 0.12347 0.12754 0.13443 0.13788 Beta virt. eigenvalues -- 0.14192 0.14502 0.14744 0.15768 0.15980 Beta virt. eigenvalues -- 0.16190 0.16717 0.17169 0.17520 0.17890 Beta virt. eigenvalues -- 0.18890 0.19072 0.19738 0.20287 0.20534 Beta virt. eigenvalues -- 0.20969 0.21707 0.21922 0.22337 0.22873 Beta virt. eigenvalues -- 0.23427 0.23652 0.24425 0.24472 0.25480 Beta virt. eigenvalues -- 0.25552 0.26059 0.26308 0.26610 0.27191 Beta virt. eigenvalues -- 0.28147 0.28413 0.28620 0.29153 0.29631 Beta virt. eigenvalues -- 0.30025 0.30518 0.30688 0.31282 0.31663 Beta virt. eigenvalues -- 0.32172 0.32513 0.33136 0.33357 0.33937 Beta virt. eigenvalues -- 0.34389 0.35147 0.35509 0.35889 0.36426 Beta virt. eigenvalues -- 0.36899 0.37255 0.37577 0.38172 0.38693 Beta virt. eigenvalues -- 0.39478 0.39556 0.40027 0.40708 0.40804 Beta virt. eigenvalues -- 0.41222 0.41725 0.41953 0.42229 0.42931 Beta virt. eigenvalues -- 0.43028 0.43346 0.44113 0.44951 0.45207 Beta virt. eigenvalues -- 0.45639 0.45821 0.46085 0.46302 0.47073 Beta virt. eigenvalues -- 0.47191 0.47917 0.47975 0.48308 0.48602 Beta virt. eigenvalues -- 0.49292 0.49783 0.50268 0.51029 0.51280 Beta virt. eigenvalues -- 0.51559 0.52091 0.52528 0.52666 0.53239 Beta virt. eigenvalues -- 0.53739 0.54100 0.55136 0.55646 0.56032 Beta virt. eigenvalues -- 0.56186 0.56976 0.57197 0.57524 0.58423 Beta virt. eigenvalues -- 0.58897 0.59428 0.60133 0.60487 0.60556 Beta virt. eigenvalues -- 0.61759 0.62480 0.62871 0.63142 0.63770 Beta virt. eigenvalues -- 0.64494 0.65661 0.66145 0.66516 0.66867 Beta virt. eigenvalues -- 0.67667 0.68078 0.68983 0.69293 0.70487 Beta virt. eigenvalues -- 0.71144 0.72108 0.72811 0.73114 0.74315 Beta virt. eigenvalues -- 0.74523 0.74862 0.76090 0.76954 0.77464 Beta virt. eigenvalues -- 0.77947 0.78114 0.78375 0.79739 0.80117 Beta virt. eigenvalues -- 0.80548 0.81395 0.81554 0.82076 0.82567 Beta virt. eigenvalues -- 0.83207 0.83884 0.84170 0.85132 0.85983 Beta virt. eigenvalues -- 0.86461 0.87016 0.87820 0.88429 0.88813 Beta virt. eigenvalues -- 0.89214 0.90316 0.90615 0.90876 0.91124 Beta virt. eigenvalues -- 0.91626 0.92300 0.92647 0.92814 0.93379 Beta virt. eigenvalues -- 0.94212 0.95041 0.95464 0.95862 0.97094 Beta virt. eigenvalues -- 0.97695 0.98313 0.99082 0.99612 0.99793 Beta virt. eigenvalues -- 1.00110 1.00530 1.00842 1.01937 1.02529 Beta virt. eigenvalues -- 1.03426 1.03491 1.04470 1.04829 1.05139 Beta virt. eigenvalues -- 1.06498 1.06837 1.07437 1.07791 1.08560 Beta virt. eigenvalues -- 1.09008 1.09940 1.10733 1.11389 1.11702 Beta virt. eigenvalues -- 1.11815 1.12403 1.12882 1.13634 1.14054 Beta virt. eigenvalues -- 1.14785 1.15427 1.15525 1.16354 1.16658 Beta virt. eigenvalues -- 1.17624 1.18675 1.19355 1.19855 1.20642 Beta virt. eigenvalues -- 1.21174 1.21379 1.22654 1.23039 1.23946 Beta virt. eigenvalues -- 1.24413 1.24896 1.25864 1.26544 1.27342 Beta virt. eigenvalues -- 1.28122 1.28750 1.29718 1.29773 1.31097 Beta virt. eigenvalues -- 1.31693 1.32474 1.32869 1.33161 1.33578 Beta virt. eigenvalues -- 1.34865 1.35432 1.35850 1.36550 1.37994 Beta virt. eigenvalues -- 1.38576 1.39002 1.39513 1.40567 1.41324 Beta virt. eigenvalues -- 1.42050 1.42738 1.43575 1.44222 1.44584 Beta virt. eigenvalues -- 1.45070 1.45775 1.46481 1.46958 1.47717 Beta virt. eigenvalues -- 1.48691 1.49342 1.49643 1.50342 1.51287 Beta virt. eigenvalues -- 1.51866 1.52539 1.53066 1.53298 1.54585 Beta virt. eigenvalues -- 1.55393 1.55892 1.56399 1.57589 1.57815 Beta virt. eigenvalues -- 1.58534 1.59187 1.59248 1.59648 1.60604 Beta virt. eigenvalues -- 1.61229 1.61549 1.62363 1.63873 1.64048 Beta virt. eigenvalues -- 1.64602 1.65385 1.66335 1.67148 1.67451 Beta virt. eigenvalues -- 1.68477 1.69100 1.69385 1.70243 1.70991 Beta virt. eigenvalues -- 1.71215 1.71812 1.73445 1.74005 1.74547 Beta virt. eigenvalues -- 1.75408 1.76028 1.76803 1.77812 1.78031 Beta virt. eigenvalues -- 1.78695 1.79754 1.80305 1.80639 1.82139 Beta virt. eigenvalues -- 1.82889 1.83742 1.84068 1.85144 1.85878 Beta virt. eigenvalues -- 1.86583 1.87019 1.87656 1.88082 1.89731 Beta virt. eigenvalues -- 1.90238 1.90562 1.92120 1.92318 1.93186 Beta virt. eigenvalues -- 1.93961 1.94282 1.96229 1.96781 1.98007 Beta virt. eigenvalues -- 1.98561 1.98786 2.00490 2.01058 2.02168 Beta virt. eigenvalues -- 2.03486 2.04289 2.05113 2.06767 2.07162 Beta virt. eigenvalues -- 2.07875 2.08254 2.10256 2.10780 2.11122 Beta virt. eigenvalues -- 2.12417 2.13059 2.14174 2.14708 2.16132 Beta virt. eigenvalues -- 2.17068 2.18312 2.18865 2.19422 2.20092 Beta virt. eigenvalues -- 2.20290 2.21752 2.22980 2.23434 2.25449 Beta virt. eigenvalues -- 2.25713 2.26648 2.27397 2.27773 2.29878 Beta virt. eigenvalues -- 2.30501 2.31356 2.32096 2.33919 2.34100 Beta virt. eigenvalues -- 2.35574 2.36363 2.36991 2.37554 2.38647 Beta virt. eigenvalues -- 2.40295 2.42035 2.42717 2.43493 2.45753 Beta virt. eigenvalues -- 2.45773 2.47253 2.49706 2.51021 2.51846 Beta virt. eigenvalues -- 2.53616 2.55771 2.57486 2.58588 2.59596 Beta virt. eigenvalues -- 2.60124 2.62057 2.62785 2.65546 2.67204 Beta virt. eigenvalues -- 2.68501 2.69143 2.70306 2.72719 2.74581 Beta virt. eigenvalues -- 2.76276 2.77608 2.78468 2.80016 2.80354 Beta virt. eigenvalues -- 2.82435 2.83987 2.87504 2.88822 2.89191 Beta virt. eigenvalues -- 2.91700 2.92888 2.94510 2.96078 2.98438 Beta virt. eigenvalues -- 2.99895 3.01292 3.02005 3.03288 3.04750 Beta virt. eigenvalues -- 3.05923 3.07728 3.09264 3.12601 3.13475 Beta virt. eigenvalues -- 3.16953 3.18777 3.20497 3.21269 3.22061 Beta virt. eigenvalues -- 3.22890 3.24307 3.24959 3.26923 3.27081 Beta virt. eigenvalues -- 3.28427 3.29510 3.32348 3.34530 3.35634 Beta virt. eigenvalues -- 3.35976 3.38694 3.39500 3.40473 3.42747 Beta virt. eigenvalues -- 3.44595 3.44919 3.45359 3.45825 3.46485 Beta virt. eigenvalues -- 3.48569 3.49856 3.50590 3.51437 3.52024 Beta virt. eigenvalues -- 3.53107 3.54643 3.56628 3.57345 3.57584 Beta virt. eigenvalues -- 3.59131 3.59561 3.60924 3.63175 3.63518 Beta virt. eigenvalues -- 3.64064 3.64248 3.65420 3.65864 3.67895 Beta virt. eigenvalues -- 3.69793 3.71060 3.72311 3.73787 3.74391 Beta virt. eigenvalues -- 3.76145 3.76735 3.77580 3.78425 3.78694 Beta virt. eigenvalues -- 3.79662 3.81420 3.82680 3.84243 3.84798 Beta virt. eigenvalues -- 3.86648 3.87207 3.88084 3.88512 3.89855 Beta virt. eigenvalues -- 3.90745 3.91764 3.93798 3.94240 3.95276 Beta virt. eigenvalues -- 3.97106 3.98016 3.98735 3.99438 4.01434 Beta virt. eigenvalues -- 4.02437 4.03089 4.05073 4.06146 4.06987 Beta virt. eigenvalues -- 4.08983 4.10165 4.10800 4.12066 4.12831 Beta virt. eigenvalues -- 4.14056 4.14458 4.16134 4.17131 4.17971 Beta virt. eigenvalues -- 4.19080 4.20355 4.21512 4.22562 4.23187 Beta virt. eigenvalues -- 4.23833 4.26349 4.26675 4.28064 4.30245 Beta virt. eigenvalues -- 4.30831 4.32290 4.33646 4.35502 4.36621 Beta virt. eigenvalues -- 4.38599 4.39144 4.39669 4.41715 4.42533 Beta virt. eigenvalues -- 4.43428 4.44618 4.45314 4.46802 4.50676 Beta virt. eigenvalues -- 4.51625 4.52424 4.52685 4.55069 4.57163 Beta virt. eigenvalues -- 4.58470 4.59127 4.59487 4.60668 4.61425 Beta virt. eigenvalues -- 4.62481 4.63570 4.64040 4.66142 4.66821 Beta virt. eigenvalues -- 4.67796 4.69429 4.70759 4.71512 4.72504 Beta virt. eigenvalues -- 4.73620 4.75965 4.76549 4.77463 4.79822 Beta virt. eigenvalues -- 4.81581 4.82524 4.84405 4.86305 4.87047 Beta virt. eigenvalues -- 4.88357 4.90144 4.90782 4.94278 4.94538 Beta virt. eigenvalues -- 4.96221 4.97422 4.98639 4.99500 5.02705 Beta virt. eigenvalues -- 5.03288 5.05744 5.06190 5.07301 5.08619 Beta virt. eigenvalues -- 5.10966 5.11427 5.12658 5.13730 5.14820 Beta virt. eigenvalues -- 5.17577 5.17698 5.19343 5.20321 5.21242 Beta virt. eigenvalues -- 5.23215 5.25909 5.27149 5.27424 5.28022 Beta virt. eigenvalues -- 5.29515 5.31312 5.33387 5.33470 5.35147 Beta virt. eigenvalues -- 5.35553 5.37774 5.40089 5.41445 5.45076 Beta virt. eigenvalues -- 5.46553 5.47573 5.49243 5.50833 5.51157 Beta virt. eigenvalues -- 5.54011 5.54713 5.58783 5.60178 5.61952 Beta virt. eigenvalues -- 5.62139 5.67810 5.71680 5.72749 5.79555 Beta virt. eigenvalues -- 5.82757 5.85643 5.88754 5.90240 5.90796 Beta virt. eigenvalues -- 5.93089 5.94204 5.97065 5.98358 5.99957 Beta virt. eigenvalues -- 6.02208 6.05829 6.07282 6.08048 6.11202 Beta virt. eigenvalues -- 6.17248 6.20261 6.22614 6.31378 6.33686 Beta virt. eigenvalues -- 6.39479 6.43130 6.49353 6.50817 6.51270 Beta virt. eigenvalues -- 6.53116 6.54849 6.56771 6.58329 6.59143 Beta virt. eigenvalues -- 6.62842 6.63830 6.68442 6.68606 6.69901 Beta virt. eigenvalues -- 6.72077 6.74889 6.77671 6.79394 6.80535 Beta virt. eigenvalues -- 6.85054 6.87838 6.92474 6.94059 6.97466 Beta virt. eigenvalues -- 6.99090 7.01261 7.04116 7.04452 7.05922 Beta virt. eigenvalues -- 7.06930 7.08293 7.11088 7.13288 7.13900 Beta virt. eigenvalues -- 7.19294 7.21145 7.25994 7.32572 7.37591 Beta virt. eigenvalues -- 7.38102 7.47298 7.49649 7.51583 7.65539 Beta virt. eigenvalues -- 7.72818 7.77798 7.80312 7.84470 7.91389 Beta virt. eigenvalues -- 8.22460 8.29489 8.40263 8.46966 15.27415 Beta virt. eigenvalues -- 15.52761 16.02376 16.22067 16.76972 17.23587 Beta virt. eigenvalues -- 17.84746 18.19512 19.02358 19.96532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380831 0.473516 -0.000709 -0.012287 -0.077026 -0.046636 2 C 0.473516 7.154046 0.379412 0.534884 -0.599005 0.007661 3 H -0.000709 0.379412 0.405269 -0.021401 -0.028902 -0.037187 4 H -0.012287 0.534884 -0.021401 0.498052 -0.121289 0.029848 5 C -0.077026 -0.599005 -0.028902 -0.121289 7.253627 -0.333703 6 C -0.046636 0.007661 -0.037187 0.029848 -0.333703 6.701444 7 H -0.027781 -0.121202 0.003408 -0.011282 -0.133404 0.409284 8 C -0.017981 -0.038290 0.001367 0.020183 -0.209077 -1.113636 9 H -0.000348 -0.001464 -0.010930 0.001581 0.089221 0.037832 10 C -0.001989 -0.019413 0.001293 -0.003400 -0.101099 0.092376 11 H 0.000628 0.000202 0.000037 -0.000304 -0.000523 -0.001532 12 H 0.000288 -0.001076 -0.000108 -0.000121 -0.006858 -0.001175 13 H -0.000124 0.000506 -0.000262 -0.000128 -0.000686 -0.041558 14 C 0.028986 -0.163921 -0.020842 -0.057943 -0.892079 -0.408967 15 H -0.001464 -0.052691 0.001934 -0.001398 -0.162902 0.025487 16 H 0.003944 0.030007 0.000189 -0.001237 -0.035564 -0.104568 17 H 0.000246 -0.049756 -0.000043 -0.023108 -0.107948 -0.030027 18 O 0.007112 -0.047809 0.001230 -0.027219 -0.510344 0.084292 19 O 0.006057 0.011115 0.004447 -0.000267 -0.147842 -0.021806 20 H 0.001185 0.004366 -0.001664 0.000947 0.038574 -0.011129 21 O 0.006069 0.007968 0.002917 -0.005185 0.090990 -0.272019 22 O -0.000836 0.004653 -0.000047 0.001699 -0.032484 -0.054782 23 H -0.000887 -0.000893 0.000109 0.000576 0.010607 -0.035126 7 8 9 10 11 12 1 H -0.027781 -0.017981 -0.000348 -0.001989 0.000628 0.000288 2 C -0.121202 -0.038290 -0.001464 -0.019413 0.000202 -0.001076 3 H 0.003408 0.001367 -0.010930 0.001293 0.000037 -0.000108 4 H -0.011282 0.020183 0.001581 -0.003400 -0.000304 -0.000121 5 C -0.133404 -0.209077 0.089221 -0.101099 -0.000523 -0.006858 6 C 0.409284 -1.113636 0.037832 0.092376 -0.001532 -0.001175 7 H 1.054215 -0.517147 0.008614 0.067952 0.004932 -0.005336 8 C -0.517147 8.866993 0.024022 -0.268330 -0.020857 -0.015874 9 H 0.008614 0.024022 0.733085 -0.122143 0.000426 -0.015940 10 C 0.067952 -0.268330 -0.122143 6.271638 0.397070 0.391978 11 H 0.004932 -0.020857 0.000426 0.397070 0.354812 0.014106 12 H -0.005336 -0.015874 -0.015940 0.391978 0.014106 0.344978 13 H -0.017118 0.027947 -0.021456 0.390947 -0.017885 -0.000322 14 C 0.037029 0.021218 -0.059008 0.003715 0.003343 0.002809 15 H 0.020253 -0.002975 -0.013742 0.007973 -0.000198 0.000966 16 H -0.002594 -0.016691 -0.008012 0.001578 0.001162 0.000186 17 H -0.000606 -0.002760 -0.001152 -0.000215 0.000081 -0.000055 18 O 0.057142 -0.007163 -0.005145 0.008427 0.000103 0.000395 19 O -0.019958 0.019934 -0.000857 -0.001483 0.001424 0.000132 20 H -0.016838 -0.003783 -0.000314 -0.000971 0.000617 -0.000149 21 O -0.122878 -0.011349 -0.003730 -0.002649 -0.005693 0.009416 22 O 0.029618 -0.014417 0.000664 0.005943 -0.000859 -0.002854 23 H -0.004045 0.012372 0.000645 -0.004201 -0.000831 -0.000553 13 14 15 16 17 18 1 H -0.000124 0.028986 -0.001464 0.003944 0.000246 0.007112 2 C 0.000506 -0.163921 -0.052691 0.030007 -0.049756 -0.047809 3 H -0.000262 -0.020842 0.001934 0.000189 -0.000043 0.001230 4 H -0.000128 -0.057943 -0.001398 -0.001237 -0.023108 -0.027219 5 C -0.000686 -0.892079 -0.162902 -0.035564 -0.107948 -0.510344 6 C -0.041558 -0.408967 0.025487 -0.104568 -0.030027 0.084292 7 H -0.017118 0.037029 0.020253 -0.002594 -0.000606 0.057142 8 C 0.027947 0.021218 -0.002975 -0.016691 -0.002760 -0.007163 9 H -0.021456 -0.059008 -0.013742 -0.008012 -0.001152 -0.005145 10 C 0.390947 0.003715 0.007973 0.001578 -0.000215 0.008427 11 H -0.017885 0.003343 -0.000198 0.001162 0.000081 0.000103 12 H -0.000322 0.002809 0.000966 0.000186 -0.000055 0.000395 13 H 0.399370 0.000565 -0.000357 -0.000161 0.000127 -0.000181 14 C 0.000565 7.305339 0.392820 0.459802 0.532849 0.119221 15 H -0.000357 0.392820 0.519924 -0.027501 -0.031878 0.009972 16 H -0.000161 0.459802 -0.027501 0.401814 0.008622 -0.001666 17 H 0.000127 0.532849 -0.031878 0.008622 0.445458 0.036166 18 O -0.000181 0.119221 0.009972 -0.001666 0.036166 9.069633 19 O 0.000037 0.014875 0.003899 -0.000460 -0.006364 -0.213412 20 H -0.000014 0.006753 0.000107 0.001021 -0.000307 0.024735 21 O 0.006602 0.082467 0.003975 0.019059 0.008156 0.009717 22 O -0.000229 -0.018566 -0.000066 -0.001822 -0.001366 -0.025211 23 H 0.000092 0.000426 -0.001673 0.005835 -0.000856 0.001693 19 20 21 22 23 1 H 0.006057 0.001185 0.006069 -0.000836 -0.000887 2 C 0.011115 0.004366 0.007968 0.004653 -0.000893 3 H 0.004447 -0.001664 0.002917 -0.000047 0.000109 4 H -0.000267 0.000947 -0.005185 0.001699 0.000576 5 C -0.147842 0.038574 0.090990 -0.032484 0.010607 6 C -0.021806 -0.011129 -0.272019 -0.054782 -0.035126 7 H -0.019958 -0.016838 -0.122878 0.029618 -0.004045 8 C 0.019934 -0.003783 -0.011349 -0.014417 0.012372 9 H -0.000857 -0.000314 -0.003730 0.000664 0.000645 10 C -0.001483 -0.000971 -0.002649 0.005943 -0.004201 11 H 0.001424 0.000617 -0.005693 -0.000859 -0.000831 12 H 0.000132 -0.000149 0.009416 -0.002854 -0.000553 13 H 0.000037 -0.000014 0.006602 -0.000229 0.000092 14 C 0.014875 0.006753 0.082467 -0.018566 0.000426 15 H 0.003899 0.000107 0.003975 -0.000066 -0.001673 16 H -0.000460 0.001021 0.019059 -0.001822 0.005835 17 H -0.006364 -0.000307 0.008156 -0.001366 -0.000856 18 O -0.213412 0.024735 0.009717 -0.025211 0.001693 19 O 8.622528 0.161098 0.007853 -0.006794 0.003272 20 H 0.161098 0.539921 0.003313 0.001796 -0.004023 21 O 0.007853 0.003313 8.908711 -0.229281 0.027303 22 O -0.006794 0.001796 -0.229281 8.579844 0.177244 23 H 0.003272 -0.004023 0.027303 0.177244 0.580816 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001643 0.002191 0.000317 -0.001987 -0.002521 0.002883 2 C 0.002191 0.053403 0.011596 -0.014262 -0.012577 0.036463 3 H 0.000317 0.011596 0.003904 -0.005806 -0.000884 0.011376 4 H -0.001987 -0.014262 -0.005806 0.018538 -0.002274 -0.008045 5 C -0.002521 -0.012577 -0.000884 -0.002274 0.030233 -0.001664 6 C 0.002883 0.036463 0.011376 -0.008045 -0.001664 0.000601 7 H -0.000410 0.003635 -0.000766 -0.000053 -0.010669 0.026731 8 C 0.002269 -0.032025 -0.014718 0.011139 0.060530 -0.034270 9 H 0.000108 -0.000231 0.000744 0.000358 0.005863 0.025445 10 C -0.000514 0.000563 0.000380 -0.000773 -0.002443 0.030873 11 H -0.000062 -0.000692 -0.000188 0.000060 0.001740 0.004840 12 H 0.000004 -0.000121 -0.000264 0.000015 0.000062 -0.001135 13 H 0.000005 0.000340 0.000366 -0.000102 -0.000519 0.000518 14 C -0.001402 -0.032106 -0.009133 0.006965 -0.041570 -0.045792 15 H 0.000228 -0.003544 -0.001913 0.000944 -0.001333 -0.002461 16 H -0.000157 -0.001448 -0.000583 0.000401 -0.001184 -0.001976 17 H -0.000092 0.000776 0.000477 -0.000756 -0.004803 -0.001407 18 O 0.000358 0.003129 0.000690 -0.001472 0.000076 0.015401 19 O 0.000197 -0.002427 -0.000579 0.000821 0.002849 -0.009240 20 H 0.000113 -0.000278 -0.000063 0.000003 0.002117 -0.001575 21 O -0.000061 -0.004167 -0.000534 -0.000043 0.004973 -0.055380 22 O 0.000018 0.001176 0.000220 0.000013 0.001144 0.014146 23 H 0.000021 0.000415 0.000108 -0.000077 0.000418 0.001336 7 8 9 10 11 12 1 H -0.000410 0.002269 0.000108 -0.000514 -0.000062 0.000004 2 C 0.003635 -0.032025 -0.000231 0.000563 -0.000692 -0.000121 3 H -0.000766 -0.014718 0.000744 0.000380 -0.000188 -0.000264 4 H -0.000053 0.011139 0.000358 -0.000773 0.000060 0.000015 5 C -0.010669 0.060530 0.005863 -0.002443 0.001740 0.000062 6 C 0.026731 -0.034270 0.025445 0.030873 0.004840 -0.001135 7 H 0.040662 -0.033404 0.000487 -0.002605 0.001099 -0.000049 8 C -0.033404 1.257493 -0.070608 -0.084878 -0.013138 -0.011705 9 H 0.000487 -0.070608 -0.087813 0.016500 0.000943 0.000167 10 C -0.002605 -0.084878 0.016500 -0.058728 0.001190 0.020490 11 H 0.001099 -0.013138 0.000943 0.001190 -0.003325 0.000998 12 H -0.000049 -0.011705 0.000167 0.020490 0.000998 0.037036 13 H -0.000357 0.005733 -0.000234 0.005203 0.003848 -0.002644 14 C 0.000662 -0.007574 -0.003592 -0.001361 -0.000008 0.000547 15 H 0.000653 -0.005198 -0.000975 0.000157 0.000023 0.000104 16 H -0.000015 0.002594 -0.000180 -0.000489 0.000041 0.000187 17 H 0.000140 0.002420 0.000569 -0.000252 -0.000021 -0.000034 18 O -0.000030 -0.009073 -0.000715 0.000741 -0.000216 0.000010 19 O -0.001347 0.003618 0.000125 -0.000331 0.000057 0.000022 20 H 0.000141 -0.001386 0.000025 0.000238 -0.000007 0.000028 21 O -0.008355 0.006442 -0.001841 0.004045 0.001420 -0.000070 22 O 0.000447 -0.002154 0.000170 0.000174 -0.000280 -0.000246 23 H -0.000095 0.000353 0.000049 -0.000035 -0.000018 -0.000061 13 14 15 16 17 18 1 H 0.000005 -0.001402 0.000228 -0.000157 -0.000092 0.000358 2 C 0.000340 -0.032106 -0.003544 -0.001448 0.000776 0.003129 3 H 0.000366 -0.009133 -0.001913 -0.000583 0.000477 0.000690 4 H -0.000102 0.006965 0.000944 0.000401 -0.000756 -0.001472 5 C -0.000519 -0.041570 -0.001333 -0.001184 -0.004803 0.000076 6 C 0.000518 -0.045792 -0.002461 -0.001976 -0.001407 0.015401 7 H -0.000357 0.000662 0.000653 -0.000015 0.000140 -0.000030 8 C 0.005733 -0.007574 -0.005198 0.002594 0.002420 -0.009073 9 H -0.000234 -0.003592 -0.000975 -0.000180 0.000569 -0.000715 10 C 0.005203 -0.001361 0.000157 -0.000489 -0.000252 0.000741 11 H 0.003848 -0.000008 0.000023 0.000041 -0.000021 -0.000216 12 H -0.002644 0.000547 0.000104 0.000187 -0.000034 0.000010 13 H 0.003824 -0.000278 -0.000037 -0.000074 0.000007 0.000088 14 C -0.000278 0.102565 0.009036 0.002184 0.000274 -0.005754 15 H -0.000037 0.009036 -0.001885 0.001481 0.001640 -0.000706 16 H -0.000074 0.002184 0.001481 -0.002187 -0.000500 -0.000619 17 H 0.000007 0.000274 0.001640 -0.000500 0.000742 0.001511 18 O 0.000088 -0.005754 -0.000706 -0.000619 0.001511 0.000347 19 O -0.000035 0.003423 0.000071 0.000277 0.000111 -0.001400 20 H -0.000003 0.000647 0.000011 0.000146 -0.000030 -0.000317 21 O -0.000041 0.011903 0.000689 -0.000153 0.000322 -0.001263 22 O 0.000043 -0.004742 -0.000282 -0.000081 0.000040 -0.000298 23 H 0.000016 -0.001420 -0.000092 -0.000135 -0.000015 0.000075 19 20 21 22 23 1 H 0.000197 0.000113 -0.000061 0.000018 0.000021 2 C -0.002427 -0.000278 -0.004167 0.001176 0.000415 3 H -0.000579 -0.000063 -0.000534 0.000220 0.000108 4 H 0.000821 0.000003 -0.000043 0.000013 -0.000077 5 C 0.002849 0.002117 0.004973 0.001144 0.000418 6 C -0.009240 -0.001575 -0.055380 0.014146 0.001336 7 H -0.001347 0.000141 -0.008355 0.000447 -0.000095 8 C 0.003618 -0.001386 0.006442 -0.002154 0.000353 9 H 0.000125 0.000025 -0.001841 0.000170 0.000049 10 C -0.000331 0.000238 0.004045 0.000174 -0.000035 11 H 0.000057 -0.000007 0.001420 -0.000280 -0.000018 12 H 0.000022 0.000028 -0.000070 -0.000246 -0.000061 13 H -0.000035 -0.000003 -0.000041 0.000043 0.000016 14 C 0.003423 0.000647 0.011903 -0.004742 -0.001420 15 H 0.000071 0.000011 0.000689 -0.000282 -0.000092 16 H 0.000277 0.000146 -0.000153 -0.000081 -0.000135 17 H 0.000111 -0.000030 0.000322 0.000040 -0.000015 18 O -0.001400 -0.000317 -0.001263 -0.000298 0.000075 19 O 0.002531 0.000168 0.002290 -0.000933 -0.000192 20 H 0.000168 -0.000645 0.000525 -0.000568 0.000048 21 O 0.002290 0.000525 0.086476 -0.010137 -0.001381 22 O -0.000933 -0.000568 -0.010137 0.022963 0.001647 23 H -0.000192 0.000048 -0.001381 0.001647 -0.000870 Mulliken charges and spin densities: 1 2 1 H 0.279205 -0.000136 2 C -1.512817 0.009808 3 H 0.320485 -0.005251 4 H 0.198799 0.003608 5 C 2.017717 0.027563 6 C 1.125628 0.007668 7 H 0.307742 0.016504 8 C -0.733706 1.032458 9 H 0.368151 -0.114636 10 C -1.114998 -0.071853 11 H 0.269740 -0.001695 12 H 0.285168 0.043341 13 H 0.274290 0.015669 14 C -1.390890 -0.016524 15 H 0.309535 -0.003388 16 H 0.267056 -0.002468 17 H 0.224736 0.001119 18 O -0.591690 0.000564 19 O -0.437428 0.000075 20 H 0.254758 -0.000660 21 O -0.541732 0.035660 22 O -0.411846 0.022481 23 H 0.232097 0.000093 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.714328 0.008029 5 C 2.017717 0.027563 6 C 1.433370 0.024172 8 C -0.365555 0.917822 10 C -0.285800 -0.014538 14 C -0.589563 -0.021261 18 O -0.591690 0.000564 19 O -0.182670 -0.000586 21 O -0.541732 0.035660 22 O -0.179748 0.022574 APT charges: 1 1 H 0.015214 2 C -0.037476 3 H 0.011052 4 H -0.001308 5 C 0.416349 6 C 0.366094 7 H -0.026638 8 C -0.011531 9 H 0.008342 10 C 0.023859 11 H -0.001904 12 H 0.007200 13 H -0.006414 14 C -0.025747 15 H 0.008390 16 H 0.013988 17 H 0.009952 18 O -0.354444 19 O -0.321102 20 H 0.277169 21 O -0.261558 22 O -0.371566 23 H 0.262078 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.012518 5 C 0.416349 6 C 0.339456 8 C -0.003189 10 C 0.022741 14 C 0.006584 18 O -0.354444 19 O -0.043933 21 O -0.261558 22 O -0.109488 Electronic spatial extent (au): = 1534.4781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4298 Y= -1.5274 Z= 0.2830 Tot= 2.1112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1226 YY= -60.3322 ZZ= -60.7443 XY= 3.1486 XZ= 3.5822 YZ= -1.3382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3895 YY= 1.4008 ZZ= 0.9887 XY= 3.1486 XZ= 3.5822 YZ= -1.3382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5089 YYY= 12.4083 ZZZ= 0.1706 XYY= 15.0807 XXY= 2.1022 XXZ= 4.0704 XZZ= 4.3052 YZZ= 9.5619 YYZ= 1.4251 XYZ= 3.4179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.0191 YYYY= -628.1880 ZZZZ= -336.3977 XXXY= 0.2126 XXXZ= 6.7376 YYYX= 32.6676 YYYZ= -1.1748 ZZZX= -3.1210 ZZZY= 0.1482 XXYY= -252.9459 XXZZ= -232.1176 YYZZ= -150.7115 XXYZ= 1.8234 YYXZ= -1.4028 ZZXY= 3.8300 N-N= 6.195290639976D+02 E-N=-2.497168259855D+03 KE= 5.340613031843D+02 Exact polarizability: 101.461 3.620 96.757 0.626 -2.478 86.923 Approx polarizability: 100.798 5.568 103.924 -1.340 -4.254 98.991 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00005 -0.20194 -0.07206 -0.06736 2 C(13) 0.00440 4.94507 1.76452 1.64950 3 H(1) 0.00114 5.10250 1.82070 1.70201 4 H(1) 0.00107 4.77210 1.70280 1.59180 5 C(13) 0.00012 0.13524 0.04826 0.04511 6 C(13) -0.01744 -19.60467 -6.99543 -6.53941 7 H(1) 0.01095 48.95720 17.46914 16.33036 8 C(13) 0.03594 40.39833 14.41513 13.47543 9 H(1) -0.01308 -58.47930 -20.86687 -19.50659 10 C(13) -0.02645 -29.73539 -10.61033 -9.91866 11 H(1) 0.00866 38.70738 13.81176 12.91139 12 H(1) 0.02976 133.00878 47.46084 44.36695 13 H(1) 0.00624 27.88771 9.95103 9.30234 14 C(13) 0.00068 0.76274 0.27217 0.25442 15 H(1) 0.00017 0.73786 0.26329 0.24612 16 H(1) 0.00012 0.54465 0.19434 0.18167 17 H(1) 0.00031 1.37532 0.49075 0.45876 18 O(17) -0.00039 0.23849 0.08510 0.07955 19 O(17) 0.00047 -0.28557 -0.10190 -0.09525 20 H(1) -0.00002 -0.07912 -0.02823 -0.02639 21 O(17) 0.12176 -73.81015 -26.33730 -24.62042 22 O(17) 0.00145 -0.87997 -0.31399 -0.29353 23 H(1) -0.00018 -0.81295 -0.29008 -0.27117 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004249 -0.003340 -0.000908 2 Atom 0.013414 -0.005817 -0.007597 3 Atom 0.005447 0.002382 -0.007830 4 Atom 0.003280 -0.001006 -0.002274 5 Atom 0.012764 -0.007454 -0.005310 6 Atom 0.009085 0.002935 -0.012020 7 Atom 0.001597 0.000755 -0.002352 8 Atom -0.494777 -0.123900 0.618677 9 Atom -0.071050 0.049139 0.021911 10 Atom 0.002375 -0.004025 0.001649 11 Atom -0.000548 -0.000153 0.000701 12 Atom 0.007853 -0.001078 -0.006775 13 Atom 0.014865 -0.009007 -0.005858 14 Atom 0.005259 -0.004054 -0.001205 15 Atom 0.000918 -0.001913 0.000996 16 Atom 0.002001 -0.003159 0.001158 17 Atom 0.002200 -0.001617 -0.000583 18 Atom 0.001638 -0.000488 -0.001149 19 Atom 0.007244 -0.003455 -0.003789 20 Atom 0.002174 -0.000349 -0.001826 21 Atom -0.085455 -0.012584 0.098039 22 Atom -0.023534 0.071289 -0.047755 23 Atom 0.001865 0.000269 -0.002134 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001920 -0.004902 0.000761 2 Atom -0.000931 -0.004080 0.000353 3 Atom -0.008474 -0.002117 0.001822 4 Atom -0.002611 -0.000262 -0.000041 5 Atom 0.000935 0.002644 0.000825 6 Atom 0.008115 -0.003883 -0.004104 7 Atom 0.011783 -0.009244 -0.005742 8 Atom -0.156970 -0.260147 0.704946 9 Atom -0.006281 -0.012902 -0.033902 10 Atom -0.012292 0.001983 0.010679 11 Atom -0.006753 0.009329 -0.008673 12 Atom -0.012247 -0.001459 0.003085 13 Atom 0.002962 0.006219 0.000142 14 Atom -0.002268 0.004657 -0.000533 15 Atom -0.004485 0.005836 -0.003869 16 Atom 0.000473 0.005161 0.000614 17 Atom -0.001090 0.002265 -0.000507 18 Atom 0.000889 0.000391 0.000371 19 Atom 0.002266 -0.001067 -0.000439 20 Atom 0.002357 -0.001580 -0.000463 21 Atom -0.024470 -0.025967 0.099428 22 Atom 0.053307 0.001008 -0.010548 23 Atom 0.003341 0.003801 -0.000145 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -2.208 -0.788 -0.736 0.4979 0.6159 0.6105 1 H(1) Bbb -0.0035 -1.841 -0.657 -0.614 -0.1981 0.7662 -0.6114 Bcc 0.0076 4.049 1.445 1.351 0.8443 -0.1834 -0.5035 Baa -0.0084 -1.124 -0.401 -0.375 0.1807 -0.0698 0.9811 2 C(13) Bbb -0.0059 -0.785 -0.280 -0.262 0.0608 0.9964 0.0597 Bcc 0.0142 1.909 0.681 0.637 0.9817 -0.0489 -0.1843 Baa -0.0082 -4.379 -1.562 -1.461 0.0950 -0.0945 0.9910 3 H(1) Bbb -0.0047 -2.506 -0.894 -0.836 0.6425 0.7662 0.0114 Bcc 0.0129 6.884 2.456 2.296 0.7604 -0.6356 -0.1335 Baa -0.0024 -1.286 -0.459 -0.429 0.3031 0.5852 0.7521 4 H(1) Bbb -0.0021 -1.126 -0.402 -0.376 0.3020 0.6896 -0.6582 Bcc 0.0045 2.412 0.861 0.805 0.9039 -0.4266 -0.0323 Baa -0.0077 -1.038 -0.370 -0.346 -0.0019 0.9474 -0.3201 5 C(13) Bbb -0.0055 -0.733 -0.261 -0.244 -0.1521 0.3161 0.9365 Bcc 0.0132 1.771 0.632 0.591 0.9884 0.0505 0.1435 Baa -0.0132 -1.777 -0.634 -0.593 0.0975 0.1985 0.9752 6 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 -0.5921 0.7992 -0.1035 Bcc 0.0158 2.119 0.756 0.707 0.7999 0.5674 -0.1954 Baa -0.0117 -6.248 -2.229 -2.084 0.7474 -0.5108 0.4249 7 H(1) Bbb -0.0067 -3.598 -1.284 -1.200 -0.0170 0.6246 0.7808 Bcc 0.0185 9.847 3.513 3.284 0.6642 0.5908 -0.4581 Baa -0.5526 -74.153 -26.460 -24.735 0.9823 0.0884 0.1650 8 C(13) Bbb -0.5494 -73.718 -26.305 -24.590 0.0094 0.8570 -0.5152 Bcc 1.1020 147.871 52.764 49.325 -0.1869 0.5076 0.8411 Baa -0.0738 -39.402 -14.060 -13.143 0.9814 0.0959 0.1662 9 H(1) Bbb 0.0018 0.940 0.335 0.313 -0.1914 0.5543 0.8100 Bcc 0.0721 38.462 13.724 12.830 0.0144 0.8268 -0.5623 Baa -0.0184 -2.467 -0.880 -0.823 0.4868 0.7499 -0.4479 10 C(13) Bbb 0.0039 0.525 0.187 0.175 0.6388 0.0441 0.7681 Bcc 0.0145 1.942 0.693 0.648 -0.5957 0.6601 0.4576 Baa -0.0096 -5.116 -1.825 -1.706 -0.5689 0.2977 0.7667 11 H(1) Bbb -0.0070 -3.740 -1.334 -1.247 0.6061 0.7819 0.1462 Bcc 0.0166 8.856 3.160 2.954 0.5559 -0.5478 0.6252 Baa -0.0105 -5.598 -1.998 -1.867 0.4722 0.7604 -0.4459 12 H(1) Bbb -0.0063 -3.364 -1.200 -1.122 0.3518 0.3012 0.8863 Bcc 0.0168 8.963 3.198 2.990 0.8082 -0.5754 -0.1253 Baa -0.0095 -5.092 -1.817 -1.699 -0.1845 0.9436 0.2749 13 H(1) Bbb -0.0074 -3.930 -1.402 -1.311 -0.2172 -0.3119 0.9249 Bcc 0.0169 9.023 3.220 3.010 0.9585 0.1110 0.2625 Baa -0.0048 -0.639 -0.228 -0.213 0.3509 0.8772 -0.3279 14 C(13) Bbb -0.0034 -0.450 -0.161 -0.150 -0.3329 0.4441 0.8319 Bcc 0.0081 1.089 0.389 0.363 0.8753 -0.1827 0.4478 Baa -0.0053 -2.826 -1.008 -0.942 0.7179 0.6409 -0.2718 15 H(1) Bbb -0.0045 -2.392 -0.854 -0.798 -0.2767 0.6210 0.7333 Bcc 0.0098 5.218 1.862 1.740 0.6388 -0.4512 0.6232 Baa -0.0036 -1.941 -0.693 -0.648 -0.6315 -0.2949 0.7171 16 H(1) Bbb -0.0032 -1.695 -0.605 -0.565 -0.2543 0.9525 0.1678 Bcc 0.0068 3.637 1.298 1.213 0.7325 0.0764 0.6764 Baa -0.0020 -1.044 -0.373 -0.348 0.4543 0.7570 -0.4697 17 H(1) Bbb -0.0018 -0.949 -0.339 -0.316 -0.2555 0.6158 0.7453 Bcc 0.0037 1.993 0.711 0.665 0.8534 -0.2186 0.4732 Baa -0.0013 0.095 0.034 0.032 0.0033 -0.4119 0.9112 18 O(17) Bbb -0.0007 0.052 0.019 0.017 -0.3806 0.8421 0.3820 Bcc 0.0020 -0.147 -0.053 -0.049 0.9247 0.3481 0.1540 Baa -0.0041 0.298 0.106 0.100 -0.0784 0.7188 0.6908 19 O(17) Bbb -0.0037 0.267 0.095 0.089 0.2080 -0.6659 0.7164 Bcc 0.0078 -0.565 -0.202 -0.189 0.9750 0.1999 -0.0972 Baa -0.0025 -1.325 -0.473 -0.442 0.4402 -0.3028 0.8453 20 H(1) Bbb -0.0015 -0.822 -0.293 -0.274 -0.3252 0.8238 0.4644 Bcc 0.0040 2.146 0.766 0.716 0.8370 0.4793 -0.2641 Baa -0.0931 6.740 2.405 2.248 0.9332 0.3546 -0.0577 21 O(17) Bbb -0.0683 4.939 1.763 1.648 -0.3310 0.7862 -0.5218 Bcc 0.1614 -11.680 -4.168 -3.896 -0.1397 0.5060 0.8511 Baa -0.0532 3.846 1.372 1.283 -0.5987 0.3188 0.7348 22 O(17) Bbb -0.0427 3.087 1.101 1.030 0.6901 -0.2603 0.6753 Bcc 0.0958 -6.933 -2.474 -2.313 0.4065 0.9114 -0.0641 Baa -0.0052 -2.760 -0.985 -0.921 -0.5714 0.3703 0.7324 23 H(1) Bbb -0.0005 -0.274 -0.098 -0.092 -0.2113 0.7959 -0.5673 Bcc 0.0057 3.034 1.083 1.012 0.7930 0.4789 0.3765 --------------------------------------------------------------------------------- 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 --- 0.0002 0.0003 0.0007 9.0384 12.7951 17.8962 Low frequencies --- 39.3822 79.8635 101.8855 Diagonal vibrational polarizability: 19.7020489 26.5333635 23.8721295 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 -- 39.3037 79.8165 101.8685 Red. masses -- 1.6839 1.4904 2.6028 Frc consts -- 0.0015 0.0056 0.0159 IR Inten -- 0.0463 0.1792 1.7043 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.01 0.00 0.09 0.05 -0.03 0.07 0.15 -0.06 2 6 0.06 -0.01 0.01 0.05 0.02 -0.04 -0.03 0.06 -0.10 3 1 0.08 -0.03 -0.01 0.04 0.02 -0.09 -0.10 0.12 -0.22 4 1 0.07 0.02 0.03 0.04 0.02 -0.01 -0.09 -0.03 -0.07 5 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 6 6 0.01 -0.02 -0.04 0.00 -0.02 -0.02 -0.02 0.02 0.02 7 1 0.03 -0.02 -0.04 -0.01 -0.03 -0.03 -0.08 -0.04 -0.01 8 6 0.01 -0.03 -0.08 0.00 -0.02 0.00 -0.02 0.04 0.16 9 1 0.06 -0.18 -0.30 0.03 -0.07 -0.08 -0.03 0.20 0.40 10 6 -0.03 0.09 0.15 -0.02 0.04 0.10 -0.03 -0.13 0.01 11 1 -0.08 0.51 0.40 -0.12 -0.36 -0.16 0.01 0.04 0.13 12 1 -0.11 -0.28 0.46 0.32 0.45 -0.09 -0.30 -0.34 0.06 13 1 0.04 0.09 -0.20 -0.22 0.13 0.59 0.15 -0.25 -0.22 14 6 -0.03 0.00 0.00 -0.03 -0.05 -0.02 -0.04 -0.11 -0.04 15 1 -0.05 0.01 -0.02 -0.01 -0.08 -0.07 0.08 -0.24 -0.14 16 1 -0.04 0.01 -0.01 -0.09 -0.08 -0.01 -0.18 -0.19 0.01 17 1 -0.05 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.01 -0.03 18 8 0.00 0.01 0.03 -0.01 0.01 0.05 -0.01 -0.01 0.07 19 8 0.04 0.00 0.03 0.04 0.02 0.06 0.06 0.03 0.09 20 1 0.02 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 21 8 -0.02 -0.02 -0.06 0.00 -0.01 -0.04 0.05 0.07 -0.04 22 8 -0.03 -0.01 -0.05 -0.03 0.00 -0.07 0.05 0.03 -0.14 23 1 -0.04 0.00 -0.04 -0.03 0.04 -0.06 0.03 0.11 -0.10 4 5 6 A A A Frequencies -- 146.2220 165.4410 200.3316 Red. masses -- 3.0347 2.1156 1.9712 Frc consts -- 0.0382 0.0341 0.0466 IR Inten -- 2.6784 5.3051 6.5452 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.02 0.02 -0.41 0.03 -0.06 0.37 0.07 0.02 2 6 -0.01 -0.02 0.02 -0.07 0.07 -0.04 0.00 0.02 -0.01 3 1 -0.14 0.10 -0.14 0.10 -0.08 0.20 -0.21 0.21 -0.27 4 1 -0.12 -0.16 0.22 0.08 0.25 -0.29 -0.18 -0.23 0.24 5 6 -0.02 0.03 -0.04 -0.02 0.05 -0.01 0.00 0.02 -0.02 6 6 -0.01 0.03 -0.10 -0.02 0.06 0.00 -0.01 0.03 0.01 7 1 -0.01 -0.01 -0.11 -0.02 0.09 0.01 -0.02 0.09 0.03 8 6 0.02 -0.02 -0.02 0.02 -0.02 -0.03 0.00 0.01 -0.01 9 1 0.12 0.01 0.01 0.11 -0.09 -0.15 0.00 0.04 0.04 10 6 -0.06 -0.12 0.09 -0.05 -0.11 0.04 0.00 0.01 0.00 11 1 -0.21 -0.18 0.03 -0.15 -0.15 -0.01 -0.01 0.02 0.01 12 1 -0.02 -0.10 0.09 -0.04 -0.10 0.03 0.00 0.00 0.02 13 1 -0.03 -0.18 0.23 -0.01 -0.17 0.13 0.00 0.01 0.00 14 6 -0.10 0.11 -0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.01 15 1 0.06 -0.05 -0.06 -0.23 0.26 0.07 0.23 -0.22 -0.11 16 1 -0.36 0.09 -0.07 0.29 0.10 -0.01 -0.37 -0.04 -0.03 17 1 -0.04 0.33 0.13 -0.11 -0.25 -0.11 0.09 0.36 0.09 18 8 0.03 -0.03 -0.03 0.01 0.01 0.02 0.02 0.01 -0.02 19 8 0.00 0.06 0.00 0.17 -0.11 0.00 0.12 -0.12 -0.06 20 1 0.05 0.09 0.10 0.19 -0.08 -0.14 0.15 -0.09 -0.19 21 8 -0.06 0.04 -0.12 -0.04 0.04 0.02 -0.01 -0.03 0.09 22 8 0.19 -0.05 0.15 -0.01 0.02 0.04 -0.13 0.04 0.04 23 1 0.09 -0.26 0.24 0.03 -0.07 -0.03 -0.03 0.04 -0.08 7 8 9 A A A Frequencies -- 220.7816 237.5173 247.0342 Red. masses -- 1.3798 1.9770 3.0523 Frc consts -- 0.0396 0.0657 0.1097 IR Inten -- 5.1718 5.9932 4.7184 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.03 0.03 0.39 0.10 0.02 -0.35 -0.02 -0.03 2 6 -0.08 -0.03 0.00 0.10 0.04 -0.01 -0.14 -0.01 -0.02 3 1 -0.33 0.20 -0.24 -0.01 0.13 -0.24 -0.12 -0.01 0.15 4 1 -0.28 -0.32 0.20 0.00 -0.08 0.19 -0.10 -0.01 -0.21 5 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 0.00 0.01 6 6 0.02 0.01 0.00 -0.06 -0.05 0.00 0.00 -0.04 -0.01 7 1 0.03 0.02 0.00 -0.09 -0.09 -0.01 0.01 -0.14 -0.05 8 6 0.03 -0.01 -0.03 -0.10 0.01 0.08 -0.01 -0.02 0.06 9 1 0.07 -0.07 -0.11 -0.19 0.14 0.27 -0.12 0.18 0.35 10 6 0.01 -0.03 0.02 -0.05 0.05 -0.02 0.05 0.09 0.00 11 1 -0.03 -0.04 0.00 0.04 0.05 -0.01 0.16 0.11 0.03 12 1 0.03 -0.03 0.02 -0.09 0.06 -0.05 0.08 0.11 0.01 13 1 0.02 -0.05 0.05 -0.06 0.08 -0.09 -0.01 0.16 -0.06 14 6 0.02 0.01 0.00 0.05 0.02 -0.01 0.16 0.01 0.01 15 1 -0.22 0.26 0.12 -0.17 0.26 0.10 0.34 -0.15 0.05 16 1 0.37 0.10 0.00 0.38 0.10 0.00 0.03 -0.03 0.02 17 1 -0.09 -0.31 -0.09 -0.04 -0.27 -0.13 0.26 0.23 -0.04 18 8 0.05 -0.06 -0.01 -0.05 0.09 0.01 0.07 -0.06 -0.01 19 8 0.00 0.06 0.03 0.07 -0.02 -0.02 0.11 0.05 0.05 20 1 0.00 0.05 0.12 0.01 -0.05 -0.15 0.10 0.05 0.10 21 8 0.00 0.01 0.00 -0.05 -0.04 -0.02 -0.19 0.00 -0.14 22 8 -0.05 0.04 -0.03 0.05 -0.10 0.02 -0.07 -0.04 0.03 23 1 -0.09 0.15 0.05 0.10 -0.26 -0.06 -0.18 -0.06 0.17 10 11 12 A A A Frequencies -- 281.0784 285.2365 320.6408 Red. masses -- 2.5955 3.9182 2.8434 Frc consts -- 0.1208 0.1878 0.1722 IR Inten -- 4.5576 5.5073 1.1759 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.29 -0.04 -0.22 0.01 -0.01 -0.10 0.27 -0.06 2 6 0.06 -0.13 0.02 -0.14 0.00 -0.01 -0.05 0.12 -0.11 3 1 0.17 -0.23 0.22 -0.17 0.05 0.05 -0.06 0.12 -0.18 4 1 0.15 0.04 -0.01 -0.15 -0.06 -0.10 -0.04 0.07 -0.24 5 6 0.01 -0.04 -0.10 -0.03 0.01 -0.01 0.01 0.02 0.01 6 6 0.01 -0.02 -0.08 -0.06 -0.03 0.06 0.03 -0.04 0.03 7 1 -0.06 0.03 -0.06 -0.08 0.07 0.09 -0.05 -0.05 0.02 8 6 -0.03 0.05 0.07 -0.07 -0.05 -0.07 0.09 -0.09 0.09 9 1 -0.12 0.34 0.50 -0.04 -0.25 -0.35 0.04 -0.02 0.19 10 6 -0.03 0.01 0.02 -0.07 0.00 -0.04 0.20 0.03 0.03 11 1 -0.03 0.00 0.02 -0.07 0.01 -0.04 0.35 0.07 0.07 12 1 -0.08 -0.02 0.02 -0.04 0.01 -0.03 0.22 0.05 0.02 13 1 0.01 -0.02 0.01 -0.10 0.02 -0.05 0.11 0.13 -0.08 14 6 -0.12 0.08 -0.06 0.05 0.16 0.03 -0.19 0.11 0.03 15 1 -0.22 0.19 -0.02 0.23 0.00 0.11 -0.31 0.22 0.01 16 1 -0.05 0.18 -0.16 -0.15 0.19 -0.08 -0.19 0.20 -0.08 17 1 -0.18 -0.02 0.04 0.15 0.43 0.08 -0.28 0.00 0.23 18 8 0.03 -0.05 -0.04 -0.02 0.02 -0.01 0.03 -0.01 0.00 19 8 0.09 0.11 0.03 0.11 0.16 0.07 -0.05 -0.03 -0.02 20 1 0.06 0.08 0.08 -0.10 0.02 0.01 -0.07 -0.04 -0.01 21 8 0.08 -0.09 0.04 0.11 -0.09 0.14 -0.02 -0.05 0.01 22 8 -0.09 0.04 0.03 0.08 -0.17 -0.13 -0.01 -0.08 -0.03 23 1 -0.06 0.14 0.02 0.16 -0.11 -0.22 -0.01 -0.07 -0.02 13 14 15 A A A Frequencies -- 368.9408 392.2559 423.6816 Red. masses -- 2.8719 2.9771 2.3349 Frc consts -- 0.2303 0.2699 0.2469 IR Inten -- 19.6673 3.6994 23.8696 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.28 -0.04 0.07 -0.16 0.06 0.07 -0.09 -0.07 2 6 0.14 0.08 -0.11 0.04 -0.02 0.11 0.02 -0.09 -0.07 3 1 0.25 -0.06 -0.29 0.09 -0.06 0.18 0.04 -0.13 -0.12 4 1 0.21 0.21 -0.16 0.06 0.06 0.22 0.02 -0.05 -0.01 5 6 0.02 -0.04 0.02 0.02 0.06 0.00 -0.06 -0.07 -0.06 6 6 -0.03 0.00 0.04 -0.06 0.03 0.11 -0.03 -0.04 0.01 7 1 -0.01 0.00 0.04 -0.14 0.02 0.10 -0.11 -0.11 -0.02 8 6 -0.10 0.06 0.03 -0.04 0.00 0.12 -0.01 -0.01 0.16 9 1 -0.07 -0.09 -0.19 0.05 -0.38 -0.44 0.15 -0.48 -0.54 10 6 -0.13 0.01 -0.03 0.02 0.01 -0.02 0.08 0.00 -0.01 11 1 -0.14 -0.03 -0.06 0.18 -0.02 -0.02 0.30 -0.03 0.00 12 1 -0.19 0.02 -0.08 -0.06 0.06 -0.13 -0.02 0.07 -0.14 13 1 -0.07 -0.05 -0.01 0.02 0.03 -0.11 0.07 0.04 -0.14 14 6 0.04 0.10 0.07 -0.10 -0.10 -0.05 0.03 0.07 -0.03 15 1 0.06 0.10 0.19 -0.16 -0.10 -0.30 0.07 0.07 0.15 16 1 0.00 0.20 -0.07 -0.16 -0.23 0.08 0.05 0.17 -0.15 17 1 0.06 0.19 0.14 -0.15 -0.21 0.01 0.07 0.16 -0.04 18 8 0.13 -0.19 -0.02 0.12 -0.03 -0.10 -0.13 -0.01 0.01 19 8 -0.05 -0.05 0.02 0.08 0.10 -0.08 0.04 -0.01 0.04 20 1 0.07 0.02 0.24 -0.01 0.03 -0.01 0.01 -0.02 -0.04 21 8 -0.03 0.02 0.02 -0.11 0.08 0.04 0.02 0.04 -0.04 22 8 -0.02 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.10 0.06 23 1 -0.19 0.24 0.23 -0.03 -0.05 0.01 0.03 0.02 0.02 16 17 18 A A A Frequencies -- 476.3248 482.8937 528.7472 Red. masses -- 1.3546 2.5917 3.6947 Frc consts -- 0.1811 0.3561 0.6086 IR Inten -- 136.1271 2.4938 8.5242 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.07 0.00 0.20 -0.11 -0.02 -0.03 -0.20 -0.04 2 6 0.00 -0.01 -0.03 0.07 -0.03 0.00 -0.01 0.00 0.02 3 1 -0.01 0.00 -0.05 0.17 -0.15 -0.05 -0.07 0.09 0.19 4 1 0.00 -0.03 -0.10 0.12 0.15 0.21 -0.06 -0.08 0.08 5 6 0.03 -0.05 0.03 -0.10 0.01 -0.06 0.06 0.08 -0.07 6 6 0.02 -0.02 0.00 -0.08 0.10 0.02 0.05 0.11 -0.09 7 1 0.04 -0.06 -0.01 -0.13 0.21 0.07 -0.02 0.16 -0.08 8 6 -0.01 0.02 0.00 0.07 -0.07 -0.09 0.06 0.24 0.12 9 1 -0.02 -0.01 -0.05 0.03 0.21 0.34 0.24 -0.09 -0.37 10 6 -0.03 0.00 -0.01 0.09 0.00 0.01 0.01 0.01 0.01 11 1 -0.06 -0.01 -0.02 0.07 0.06 0.06 -0.02 -0.09 -0.06 12 1 -0.05 -0.01 -0.02 0.23 -0.02 0.12 -0.23 0.00 -0.14 13 1 0.00 -0.03 0.01 0.00 0.08 0.02 0.22 -0.18 0.03 14 6 -0.01 -0.01 0.06 0.04 0.04 -0.08 0.03 0.05 -0.14 15 1 -0.03 0.00 0.04 0.11 0.01 0.07 0.07 0.03 -0.13 16 1 -0.04 0.01 0.02 0.13 0.06 -0.07 0.05 0.03 -0.11 17 1 -0.03 -0.02 0.13 0.10 0.10 -0.24 0.06 0.07 -0.20 18 8 0.06 -0.02 -0.01 -0.03 -0.12 0.00 0.06 0.01 0.10 19 8 0.00 0.04 0.00 -0.02 -0.01 0.07 -0.10 -0.09 0.09 20 1 -0.37 -0.19 -0.14 -0.25 -0.16 0.01 -0.29 -0.21 -0.01 21 8 0.00 0.01 -0.03 -0.09 0.11 0.09 -0.04 -0.10 -0.01 22 8 -0.04 0.06 0.04 0.01 -0.02 -0.04 -0.07 -0.15 -0.02 23 1 0.37 -0.49 -0.58 0.18 -0.24 -0.29 0.02 -0.21 -0.14 19 20 21 A A A Frequencies -- 582.2019 586.0350 615.4545 Red. masses -- 2.1401 2.5867 1.5966 Frc consts -- 0.4274 0.5234 0.3563 IR Inten -- 27.4155 10.3178 60.3522 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.17 0.07 -0.01 0.06 0.08 -0.04 -0.15 -0.09 2 6 0.00 0.04 0.02 -0.02 0.13 0.11 0.02 -0.09 -0.07 3 1 0.11 -0.10 -0.15 -0.01 0.12 0.15 -0.06 0.00 0.03 4 1 0.07 0.18 0.06 -0.02 0.17 0.18 -0.03 -0.21 -0.11 5 6 -0.12 -0.04 0.05 -0.05 0.11 -0.01 0.08 -0.03 -0.02 6 6 0.03 0.05 -0.04 -0.07 -0.04 -0.08 0.01 0.00 0.06 7 1 0.16 0.07 -0.02 -0.16 -0.10 -0.11 0.04 0.05 0.09 8 6 0.07 0.13 0.02 -0.07 -0.13 0.04 -0.01 -0.02 -0.01 9 1 0.16 0.06 -0.08 -0.05 -0.17 -0.02 -0.06 0.01 0.03 10 6 0.05 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.01 11 1 -0.02 -0.05 -0.02 0.17 0.03 0.04 -0.03 0.01 0.00 12 1 -0.05 -0.03 -0.02 0.05 0.05 -0.02 0.00 0.00 0.01 13 1 0.16 -0.11 0.06 -0.13 0.13 -0.12 -0.03 0.01 0.00 14 6 0.00 -0.04 0.10 0.01 0.02 -0.09 0.00 0.02 -0.03 15 1 0.05 -0.07 0.18 0.07 -0.04 -0.12 -0.06 0.07 -0.06 16 1 0.06 -0.06 0.14 0.07 -0.08 0.05 -0.07 0.08 -0.12 17 1 0.04 -0.02 -0.03 0.05 0.01 -0.26 -0.04 0.01 0.13 18 8 -0.09 -0.05 -0.07 0.08 -0.07 0.02 0.03 0.06 0.05 19 8 0.03 0.05 -0.04 -0.05 -0.03 0.03 -0.06 -0.03 0.01 20 1 0.55 0.38 0.17 0.42 0.26 0.26 0.64 0.41 0.24 21 8 0.00 -0.05 -0.01 0.11 -0.06 -0.04 -0.06 0.06 0.04 22 8 -0.04 -0.06 -0.02 -0.02 0.08 0.03 0.00 0.00 -0.03 23 1 0.10 -0.25 -0.23 0.21 -0.21 -0.31 0.15 -0.26 -0.25 22 23 24 A A A Frequencies -- 790.1796 890.6325 941.9197 Red. masses -- 3.2717 2.7850 3.4668 Frc consts -- 1.2036 1.3016 1.8122 IR Inten -- 3.8055 7.8097 38.0331 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.17 0.13 -0.14 -0.04 -0.01 0.16 -0.20 -0.14 2 6 -0.02 0.11 0.11 0.07 0.07 0.02 -0.03 -0.09 -0.10 3 1 -0.01 0.11 0.08 -0.16 0.36 0.28 0.12 -0.26 -0.17 4 1 0.00 0.15 0.11 -0.05 -0.25 -0.16 0.04 0.12 0.11 5 6 0.04 -0.04 0.02 0.18 0.06 -0.06 0.00 0.13 0.01 6 6 0.14 -0.14 0.21 -0.04 0.03 -0.11 0.07 0.16 0.18 7 1 0.32 -0.26 0.18 -0.14 0.14 -0.07 0.07 -0.07 0.08 8 6 0.03 0.05 -0.04 0.00 -0.01 0.01 0.01 -0.06 0.01 9 1 -0.21 0.06 -0.02 0.08 -0.01 0.00 0.04 -0.02 0.09 10 6 -0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.08 -0.02 -0.02 11 1 -0.29 -0.01 -0.07 0.11 -0.01 0.02 0.05 0.05 0.03 12 1 -0.07 -0.08 0.05 0.00 0.04 -0.04 0.07 0.05 0.00 13 1 0.15 -0.16 0.16 -0.06 0.06 -0.07 -0.25 0.16 -0.12 14 6 0.01 0.06 -0.21 0.08 -0.01 0.10 0.03 0.08 0.05 15 1 -0.09 0.13 -0.35 -0.12 0.08 -0.33 -0.03 0.03 -0.43 16 1 -0.11 0.12 -0.32 -0.15 -0.10 0.14 -0.07 -0.23 0.40 17 1 -0.05 0.03 -0.01 -0.09 -0.22 0.45 -0.07 -0.17 0.02 18 8 -0.12 -0.08 -0.06 -0.17 -0.11 -0.09 -0.04 -0.02 -0.05 19 8 0.01 0.00 0.04 0.01 -0.01 0.06 -0.01 -0.02 0.06 20 1 0.02 0.00 0.01 0.01 -0.01 0.06 0.01 0.00 -0.02 21 8 -0.02 0.00 -0.04 -0.02 0.01 0.04 0.14 0.02 -0.15 22 8 0.00 0.02 0.01 0.01 0.01 -0.01 -0.10 -0.11 0.06 23 1 0.03 -0.07 -0.05 0.03 -0.03 -0.04 -0.03 -0.02 -0.02 25 26 27 A A A Frequencies -- 952.9899 959.1433 976.1549 Red. masses -- 1.6121 1.6146 2.1586 Frc consts -- 0.8626 0.8752 1.2119 IR Inten -- 8.1765 3.1540 3.4794 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.27 0.12 -0.10 0.44 0.24 -0.13 0.25 0.14 2 6 0.00 -0.10 0.00 0.01 -0.03 0.09 0.04 -0.01 0.06 3 1 0.02 -0.18 -0.31 -0.03 -0.04 -0.21 -0.08 0.10 -0.04 4 1 0.07 -0.08 -0.27 0.06 -0.08 -0.27 0.02 -0.18 -0.25 5 6 -0.01 0.06 0.06 0.02 -0.08 0.06 0.01 -0.05 0.02 6 6 -0.02 -0.07 -0.04 0.05 0.06 -0.06 -0.11 0.00 -0.02 7 1 -0.05 -0.04 -0.03 0.21 0.14 -0.01 -0.21 -0.06 -0.06 8 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.04 0.07 0.03 9 1 -0.11 0.00 -0.04 0.27 0.01 0.09 -0.14 -0.02 -0.11 10 6 0.04 0.02 0.00 -0.09 -0.02 0.03 0.09 -0.05 -0.08 11 1 -0.11 -0.02 -0.04 0.36 -0.05 0.07 -0.32 0.23 0.04 12 1 -0.03 -0.06 0.03 -0.08 0.18 -0.16 0.48 -0.21 0.34 13 1 0.16 -0.11 0.11 -0.25 0.19 -0.27 -0.07 0.04 0.24 14 6 0.00 0.11 0.00 0.00 0.02 -0.08 0.01 0.00 -0.03 15 1 0.04 -0.04 -0.44 0.00 0.02 -0.09 -0.01 0.02 -0.04 16 1 0.01 -0.26 0.44 0.00 0.04 -0.11 -0.02 0.03 -0.08 17 1 -0.03 -0.13 -0.29 -0.01 0.01 -0.09 0.00 0.00 0.01 18 8 0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 0.02 19 8 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 0.01 -0.02 20 1 0.00 -0.01 0.01 -0.02 0.00 -0.03 0.02 0.02 0.01 21 8 -0.04 -0.03 0.05 0.00 0.04 0.01 0.09 0.11 -0.04 22 8 0.04 0.05 -0.02 -0.02 -0.04 0.00 -0.08 -0.10 0.05 23 1 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.03 0.04 0.01 28 29 30 A A A Frequencies -- 1000.6922 1019.7309 1023.9181 Red. masses -- 2.0695 7.1605 2.2947 Frc consts -- 1.2210 4.3869 1.4174 IR Inten -- 0.9470 10.7877 11.4339 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 -0.02 -0.12 0.05 0.03 -0.07 -0.21 -0.13 2 6 0.02 0.01 0.00 0.08 -0.03 0.00 0.05 0.02 -0.05 3 1 -0.03 0.07 0.05 -0.10 0.17 0.07 -0.08 0.21 0.21 4 1 -0.01 -0.06 -0.04 0.00 -0.28 -0.24 -0.05 -0.16 -0.03 5 6 -0.01 0.01 -0.01 0.04 0.03 0.01 0.01 0.06 -0.02 6 6 -0.04 -0.08 -0.03 -0.11 0.17 0.15 0.15 -0.12 -0.05 7 1 -0.08 -0.09 -0.04 -0.26 0.03 0.08 0.21 -0.04 0.00 8 6 0.00 -0.05 -0.09 -0.02 -0.02 -0.07 0.05 -0.02 0.07 9 1 -0.14 0.03 0.03 -0.08 0.04 0.02 0.04 -0.07 0.00 10 6 0.03 0.08 0.11 0.05 0.03 0.05 -0.08 0.00 -0.06 11 1 0.15 -0.30 -0.11 0.07 -0.13 -0.05 -0.14 0.11 0.00 12 1 -0.56 0.09 -0.30 -0.21 0.02 -0.11 0.11 -0.01 0.07 13 1 0.47 -0.30 -0.02 0.25 -0.15 0.02 -0.22 0.12 -0.02 14 6 -0.01 0.00 0.01 0.04 0.06 -0.03 -0.10 0.04 0.03 15 1 0.02 -0.02 0.02 0.00 0.05 -0.28 0.16 -0.17 0.17 16 1 0.02 -0.02 0.05 -0.02 -0.04 0.08 0.21 -0.11 0.31 17 1 0.01 0.01 -0.06 -0.01 -0.05 -0.02 0.06 0.11 -0.53 18 8 0.01 0.00 0.00 -0.10 -0.20 0.37 -0.04 -0.06 0.06 19 8 0.00 0.00 0.00 0.04 0.12 -0.34 0.01 0.03 -0.07 20 1 0.01 0.00 0.01 -0.09 0.01 0.08 -0.04 -0.01 0.02 21 8 0.08 0.14 -0.01 0.01 -0.14 -0.09 -0.01 0.09 0.05 22 8 -0.07 -0.09 0.04 0.03 0.06 -0.01 -0.02 -0.04 0.01 23 1 -0.01 0.05 -0.01 -0.02 -0.05 0.04 0.02 0.02 -0.04 31 32 33 A A A Frequencies -- 1039.1807 1112.3496 1176.6069 Red. masses -- 1.9980 2.0731 1.9465 Frc consts -- 1.2712 1.5113 1.5877 IR Inten -- 8.8856 3.8733 5.2592 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.07 0.04 -0.04 -0.25 -0.15 -0.05 -0.06 -0.03 2 6 0.12 0.00 0.03 0.04 0.03 -0.06 0.02 0.01 -0.01 3 1 -0.17 0.32 0.16 -0.04 0.15 0.21 -0.02 0.06 0.06 4 1 -0.02 -0.41 -0.33 -0.06 -0.12 0.06 -0.03 -0.08 -0.01 5 6 0.00 -0.02 0.00 -0.06 -0.02 0.06 -0.06 -0.01 0.01 6 6 -0.03 0.10 0.13 -0.05 -0.07 0.03 -0.13 -0.11 0.05 7 1 -0.15 0.05 0.09 0.38 -0.08 0.06 -0.32 -0.31 -0.04 8 6 0.00 -0.01 -0.03 -0.11 0.15 -0.10 0.18 0.05 -0.01 9 1 -0.01 0.01 0.02 0.02 0.18 -0.07 0.76 0.14 0.11 10 6 0.01 0.01 0.01 0.05 -0.13 0.09 -0.09 0.04 -0.04 11 1 0.00 -0.03 -0.02 0.55 -0.04 0.21 -0.09 0.05 -0.04 12 1 -0.07 0.01 -0.03 0.24 0.13 -0.04 -0.04 0.06 -0.04 13 1 0.06 -0.04 0.00 -0.14 0.11 -0.16 -0.11 0.07 -0.09 14 6 -0.11 -0.01 0.00 0.01 0.05 -0.01 0.03 0.02 -0.01 15 1 0.12 -0.15 0.34 0.00 0.01 -0.18 -0.02 0.03 -0.10 16 1 0.19 0.01 0.07 -0.03 -0.06 0.11 -0.07 -0.03 0.02 17 1 0.07 0.17 -0.39 -0.02 -0.05 -0.08 -0.04 -0.09 0.08 18 8 0.01 0.02 -0.10 0.03 0.00 -0.01 0.03 0.01 0.00 19 8 0.00 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.01 -0.01 -0.02 -0.02 0.00 0.02 0.01 0.03 21 8 0.00 -0.07 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.02 -0.04 0.02 0.00 0.02 0.01 -0.01 0.00 0.02 34 35 36 A A A Frequencies -- 1199.5245 1235.5329 1293.1086 Red. masses -- 2.2021 2.6626 3.1163 Frc consts -- 1.8669 2.3948 3.0702 IR Inten -- 18.3375 19.0626 9.5981 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.24 0.14 0.00 -0.08 -0.03 0.27 -0.23 -0.16 2 6 -0.09 -0.03 0.05 0.03 -0.09 -0.02 -0.08 0.06 -0.08 3 1 0.07 -0.22 -0.22 0.02 -0.12 -0.22 0.21 -0.22 0.18 4 1 0.08 0.28 0.02 0.03 -0.19 -0.27 -0.10 0.12 0.27 5 6 0.18 0.07 -0.12 0.00 0.29 0.17 0.24 -0.12 0.24 6 6 0.00 -0.08 0.06 -0.03 -0.03 -0.02 -0.13 0.07 -0.05 7 1 -0.51 -0.04 0.03 0.26 -0.32 -0.11 0.07 -0.08 -0.09 8 6 0.00 0.11 -0.08 -0.01 0.01 -0.01 -0.04 -0.03 0.01 9 1 0.00 0.13 -0.05 0.09 0.03 0.01 0.32 0.01 0.06 10 6 -0.01 -0.07 0.04 0.00 0.00 0.00 0.03 0.04 -0.02 11 1 0.25 0.00 0.11 0.02 0.00 0.01 -0.08 -0.01 -0.06 12 1 0.12 0.12 -0.06 0.02 0.00 0.01 -0.04 -0.08 0.05 13 1 -0.11 0.07 -0.13 0.01 -0.01 0.01 0.09 -0.04 0.09 14 6 -0.07 -0.03 0.04 0.00 -0.12 -0.07 -0.09 0.04 -0.05 15 1 0.09 -0.13 0.28 -0.13 0.10 0.31 0.14 -0.16 -0.08 16 1 0.18 0.02 0.06 0.03 0.21 -0.44 0.22 0.09 -0.02 17 1 0.05 0.14 -0.14 0.09 0.26 0.17 0.02 0.10 -0.39 18 8 -0.03 -0.01 0.02 -0.03 -0.04 -0.02 -0.05 -0.01 -0.04 19 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 20 1 0.03 0.02 0.06 -0.02 -0.01 0.02 0.02 0.01 0.05 21 8 0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.04 -0.02 0.05 0.04 -0.05 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1314.5989 1351.2517 1405.5090 Red. masses -- 1.3437 1.3024 1.2015 Frc consts -- 1.3682 1.4011 1.3984 IR Inten -- 0.9412 7.3452 9.9754 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 0.04 -0.02 -0.08 -0.05 -0.02 -0.05 -0.01 2 6 -0.01 -0.01 0.02 0.01 0.01 -0.03 0.00 0.01 0.01 3 1 -0.02 -0.02 -0.07 0.05 -0.05 0.02 0.02 -0.01 -0.04 4 1 0.03 0.05 -0.04 -0.05 -0.08 0.04 -0.01 -0.04 -0.03 5 6 0.03 0.04 -0.08 -0.02 0.02 0.11 -0.01 -0.01 0.00 6 6 -0.07 -0.07 0.03 0.02 -0.08 -0.01 0.05 0.01 0.00 7 1 0.53 0.51 0.29 -0.39 0.77 0.28 -0.19 -0.03 -0.03 8 6 -0.07 -0.02 0.02 0.05 0.02 0.01 -0.04 0.00 -0.01 9 1 0.48 0.03 0.09 -0.17 -0.01 -0.02 0.17 0.01 0.02 10 6 0.02 0.04 -0.03 -0.02 -0.01 0.01 -0.08 0.05 -0.03 11 1 -0.01 -0.03 -0.06 -0.01 0.01 0.02 0.37 -0.20 -0.10 12 1 0.00 -0.11 0.11 0.01 0.05 -0.04 0.37 -0.09 0.36 13 1 0.11 -0.08 0.13 -0.05 0.03 -0.06 0.31 -0.30 0.01 14 6 -0.01 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.04 15 1 0.05 -0.04 0.12 -0.09 0.06 -0.13 -0.05 0.01 -0.14 16 1 0.03 -0.04 0.08 -0.05 0.09 -0.16 -0.05 0.10 -0.12 17 1 -0.04 -0.03 0.07 0.06 0.06 -0.10 0.04 -0.01 -0.14 18 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.02 0.00 0.00 0.00 0.02 0.03 0.03 -0.06 21 8 0.02 0.00 -0.04 0.01 0.00 -0.04 -0.02 0.00 -0.01 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 23 1 -0.02 -0.03 0.02 -0.02 -0.03 0.02 0.21 0.34 -0.17 40 41 42 A A A Frequencies -- 1410.2731 1412.5487 1428.3170 Red. masses -- 1.2492 1.1965 1.2448 Frc consts -- 1.4638 1.4067 1.4963 IR Inten -- 26.5295 40.9701 14.8014 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.28 -0.06 -0.04 0.30 0.07 -0.03 0.28 0.08 2 6 -0.01 0.06 0.06 0.01 -0.07 -0.06 0.01 -0.07 -0.04 3 1 0.13 -0.16 -0.26 -0.16 0.17 0.26 -0.22 0.22 0.19 4 1 -0.06 -0.17 -0.23 0.07 0.19 0.24 0.13 0.27 0.18 5 6 0.00 -0.01 -0.05 0.00 0.01 0.03 0.00 0.02 -0.02 6 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 7 1 0.09 -0.01 0.02 -0.08 0.07 0.02 0.07 -0.08 -0.02 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 9 1 0.04 0.01 0.01 0.05 0.01 0.00 0.14 0.01 0.02 10 6 0.06 -0.02 0.01 0.03 -0.01 0.01 0.02 0.00 0.00 11 1 -0.21 0.12 0.05 -0.10 0.06 0.03 -0.04 0.02 0.00 12 1 -0.24 0.02 -0.20 -0.12 0.01 -0.10 -0.10 -0.04 -0.03 13 1 -0.18 0.17 0.05 -0.08 0.08 0.03 -0.05 0.05 0.06 14 6 0.00 -0.01 0.07 0.00 0.01 -0.05 0.00 -0.04 0.10 15 1 -0.04 -0.04 -0.23 0.06 -0.01 0.16 -0.18 0.03 -0.39 16 1 -0.03 0.17 -0.17 0.03 -0.10 0.11 -0.06 0.28 -0.31 17 1 0.06 -0.02 -0.22 -0.06 -0.02 0.17 0.16 0.09 -0.39 18 8 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.03 -0.09 0.04 0.03 -0.07 -0.01 -0.01 0.00 21 8 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.01 0.00 0.01 22 8 0.01 -0.02 0.02 0.01 -0.02 0.03 0.00 0.01 -0.01 23 1 0.27 0.43 -0.21 0.35 0.56 -0.28 -0.10 -0.15 0.08 43 44 45 A A A Frequencies -- 1438.5755 1454.6794 1479.2527 Red. masses -- 1.7620 1.1093 1.0803 Frc consts -- 2.1484 1.3830 1.3928 IR Inten -- 16.9729 46.3394 7.1295 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.07 0.03 0.03 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 0.05 0.05 0.01 -0.01 0.02 0.00 0.00 0.00 4 1 0.06 0.11 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 5 6 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 7 1 0.50 0.03 0.05 -0.07 0.01 0.00 0.01 0.00 0.00 8 6 0.17 0.01 0.04 -0.01 0.00 0.00 0.02 -0.02 0.00 9 1 -0.58 -0.07 -0.08 0.06 0.01 0.01 -0.04 -0.01 0.01 10 6 -0.09 0.00 0.01 0.01 0.00 0.00 -0.05 -0.02 -0.06 11 1 0.03 -0.05 -0.01 0.00 0.01 0.00 0.35 0.52 0.33 12 1 0.25 0.16 0.04 -0.01 0.00 -0.01 -0.08 0.15 -0.22 13 1 0.11 -0.12 -0.25 0.00 0.00 0.01 0.09 -0.26 0.58 14 6 -0.02 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 -0.05 -0.10 0.04 -0.04 0.01 0.00 0.00 0.00 16 1 0.11 0.07 -0.03 0.03 0.01 -0.01 0.01 0.00 0.00 17 1 0.03 0.06 -0.04 -0.02 -0.03 0.03 0.00 0.01 0.01 18 8 0.01 -0.01 0.01 0.01 -0.05 0.02 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 -0.03 0.03 0.03 0.00 0.00 0.00 20 1 0.02 0.03 -0.16 0.21 0.24 -0.92 0.00 0.00 0.00 21 8 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.10 0.17 -0.07 -0.11 -0.10 0.10 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1483.2420 1487.2641 1493.1219 Red. masses -- 1.0536 1.0662 1.0492 Frc consts -- 1.3656 1.3895 1.3782 IR Inten -- 1.0848 6.5166 0.2988 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.31 0.09 0.06 0.06 0.02 0.43 -0.14 -0.03 2 6 -0.02 0.02 -0.03 0.00 0.00 -0.01 -0.03 -0.02 0.02 3 1 0.30 -0.26 0.40 0.05 -0.04 0.08 -0.16 0.16 0.13 4 1 -0.18 -0.32 -0.03 -0.03 -0.05 -0.01 0.18 0.21 -0.38 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 6 6 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.03 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 8 6 0.01 0.00 0.00 -0.05 -0.02 0.01 0.01 0.00 0.00 9 1 -0.02 0.00 0.00 0.17 0.01 0.05 -0.05 -0.01 -0.01 10 6 0.00 0.00 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 11 1 0.06 -0.04 -0.02 -0.40 0.26 0.12 0.06 -0.03 -0.01 12 1 -0.06 -0.08 0.04 0.33 0.47 -0.25 -0.04 -0.05 0.03 13 1 -0.06 0.04 0.06 0.34 -0.24 -0.33 -0.04 0.02 0.04 14 6 0.02 -0.02 0.00 0.01 0.00 0.01 0.03 0.03 0.00 15 1 -0.28 0.28 0.11 -0.01 0.03 0.05 0.10 0.00 0.28 16 1 -0.23 -0.17 0.12 -0.13 0.00 -0.03 -0.44 -0.02 -0.10 17 1 0.14 0.18 -0.16 0.00 -0.07 -0.09 -0.09 -0.37 -0.23 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1502.7560 1517.3574 3006.2604 Red. masses -- 1.0608 1.0666 1.0478 Frc consts -- 1.4114 1.4469 5.5794 IR Inten -- 9.5171 5.7642 13.2996 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.27 0.07 0.50 -0.04 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 3 1 0.21 -0.19 0.24 -0.05 0.07 0.28 0.00 0.00 0.00 4 1 -0.15 -0.26 0.07 0.10 0.05 -0.41 0.00 0.00 0.00 5 6 -0.03 0.04 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 -0.07 0.03 0.01 0.00 -0.01 0.04 8 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.00 -0.01 0.07 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 11 1 0.04 -0.02 -0.01 -0.03 0.02 0.01 0.05 0.16 -0.30 12 1 -0.02 -0.03 0.02 0.01 0.02 -0.02 -0.36 0.56 0.59 13 1 -0.03 0.02 0.02 0.02 -0.01 -0.01 -0.18 -0.22 -0.05 14 6 -0.01 0.03 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 15 1 0.39 -0.38 -0.07 0.00 -0.08 -0.29 0.00 0.00 0.00 16 1 0.09 0.27 -0.26 0.45 0.05 0.06 0.00 0.00 0.00 17 1 -0.20 -0.41 0.08 0.02 0.26 0.30 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.02 0.06 -0.01 -0.01 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3027.8511 3062.8761 3069.2251 Red. masses -- 1.0818 1.0354 1.0353 Frc consts -- 5.8434 5.7228 5.7461 IR Inten -- 13.9142 11.5742 11.2749 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.02 0.00 0.17 -0.47 0.00 0.04 -0.11 2 6 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 0.01 0.01 3 1 0.00 0.00 0.00 -0.44 -0.39 0.07 -0.09 -0.08 0.01 4 1 0.01 0.00 0.00 0.52 -0.26 0.12 0.11 -0.06 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.35 0.93 0.00 0.01 -0.02 0.00 0.01 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 12 1 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 15 1 0.00 0.00 0.00 0.08 0.09 -0.02 -0.36 -0.38 0.08 16 1 0.00 0.00 0.00 0.02 -0.09 -0.07 -0.11 0.44 0.34 17 1 0.01 0.00 0.00 -0.12 0.05 -0.02 0.54 -0.22 0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3072.0838 3122.7484 3139.5044 Red. masses -- 1.0849 1.1008 1.1026 Frc consts -- 6.0324 6.3245 6.4029 IR Inten -- 15.9109 17.6495 9.8572 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.48 -0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 -0.30 0.14 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.01 -0.01 0.00 -0.07 0.05 0.00 -0.01 0.01 10 6 0.00 -0.01 -0.08 -0.05 -0.08 0.02 0.00 0.00 0.00 11 1 -0.10 -0.41 0.67 0.06 0.24 -0.43 0.00 0.00 0.00 12 1 -0.18 0.28 0.27 -0.05 0.03 0.06 0.00 0.00 0.00 13 1 0.29 0.31 0.05 0.56 0.63 0.14 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.11 -0.11 0.02 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.02 17 1 0.02 -0.01 0.00 0.01 0.00 0.00 -0.16 0.07 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3148.2520 3150.6308 3152.5563 Red. masses -- 1.1025 1.1023 1.1024 Frc consts -- 6.4381 6.4466 6.4551 IR Inten -- 19.6073 10.9801 13.0673 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 -0.27 0.81 0.00 0.03 -0.09 2 6 -0.02 0.00 0.00 -0.01 0.05 -0.07 -0.01 -0.01 0.01 3 1 0.12 0.11 -0.02 -0.24 -0.20 0.02 0.07 0.06 -0.01 4 1 0.14 -0.07 0.03 0.35 -0.17 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.06 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 -0.09 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.09 -0.02 15 1 0.29 0.32 -0.07 0.05 0.05 -0.01 0.48 0.49 -0.11 16 1 0.06 -0.31 -0.25 -0.02 0.07 0.05 -0.14 0.53 0.43 17 1 0.69 -0.29 0.16 -0.01 0.00 0.00 -0.06 0.00 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3207.7505 3737.0191 3798.5763 Red. masses -- 1.0881 1.0672 1.0674 Frc consts -- 6.5963 8.7813 9.0748 IR Inten -- 12.4645 67.1924 47.0954 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.82 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.54 0.83 0.05 -0.05 0.07 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.04 23 1 0.00 0.00 0.00 0.07 -0.01 0.05 -0.77 0.12 -0.62 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 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 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1129.720761639.339772068.90520 X 0.99966 -0.00480 0.02572 Y 0.00529 0.99981 -0.01897 Z -0.02562 0.01910 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07667 0.05283 0.04186 Rotational constants (GHZ): 1.59751 1.10090 0.87232 Zero-point vibrational energy 504031.9 (Joules/Mol) 120.46651 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.55 114.84 146.57 210.38 238.03 (Kelvin) 288.23 317.66 341.73 355.43 404.41 410.39 461.33 530.82 564.37 609.58 685.32 694.78 760.75 837.66 843.17 885.50 1136.89 1281.42 1355.21 1371.14 1379.99 1404.47 1439.77 1467.16 1473.19 1495.15 1600.42 1692.87 1725.85 1777.65 1860.49 1891.41 1944.15 2022.21 2029.07 2032.34 2055.03 2069.79 2092.96 2128.31 2134.05 2139.84 2148.27 2162.13 2183.14 4325.33 4356.40 4406.79 4415.92 4420.04 4492.93 4517.04 4529.63 4533.05 4535.82 4615.23 5376.73 5465.30 Zero-point correction= 0.191976 (Hartree/Particle) Thermal correction to Energy= 0.204539 Thermal correction to Enthalpy= 0.205484 Thermal correction to Gibbs Free Energy= 0.153340 Sum of electronic and zero-point Energies= -536.967129 Sum of electronic and thermal Energies= -536.954565 Sum of electronic and thermal Enthalpies= -536.953621 Sum of electronic and thermal Free Energies= -537.005764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.350 45.884 109.745 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.728 Vibrational 126.573 39.922 37.731 Vibration 1 0.594 1.981 5.294 Vibration 2 0.600 1.963 3.895 Vibration 3 0.604 1.948 3.418 Vibration 4 0.617 1.907 2.721 Vibration 5 0.624 1.885 2.487 Vibration 6 0.638 1.839 2.130 Vibration 7 0.647 1.809 1.953 Vibration 8 0.656 1.783 1.821 Vibration 9 0.661 1.768 1.752 Vibration 10 0.681 1.709 1.527 Vibration 11 0.683 1.701 1.502 Vibration 12 0.706 1.634 1.307 Vibration 13 0.741 1.536 1.084 Vibration 14 0.760 1.487 0.992 Vibration 15 0.786 1.419 0.880 Vibration 16 0.833 1.303 0.720 Vibration 17 0.839 1.288 0.702 Vibration 18 0.884 1.186 0.590 Vibration 19 0.939 1.070 0.481 Vibration 20 0.943 1.062 0.474 Vibration 21 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.294136D-70 -70.531452 -162.404670 Total V=0 0.590216D+18 17.771011 40.919266 Vib (Bot) 0.293353D-84 -84.532609 -194.643525 Vib (Bot) 1 0.526451D+01 0.721358 1.660988 Vib (Bot) 2 0.258029D+01 0.411668 0.947901 Vib (Bot) 3 0.201390D+01 0.304038 0.700073 Vib (Bot) 4 0.138821D+01 0.142457 0.328018 Vib (Bot) 5 0.121990D+01 0.086326 0.198772 Vib (Bot) 6 0.995200D+00 -0.002089 -0.004811 Vib (Bot) 7 0.895631D+00 -0.047871 -0.110227 Vib (Bot) 8 0.826473D+00 -0.082771 -0.190588 Vib (Bot) 9 0.791164D+00 -0.101733 -0.234250 Vib (Bot) 10 0.683625D+00 -0.165182 -0.380345 Vib (Bot) 11 0.672168D+00 -0.172522 -0.397247 Vib (Bot) 12 0.586047D+00 -0.232068 -0.534356 Vib (Bot) 13 0.493821D+00 -0.306431 -0.705583 Vib (Bot) 14 0.456949D+00 -0.340133 -0.783184 Vib (Bot) 15 0.413268D+00 -0.383768 -0.883658 Vib (Bot) 16 0.352224D+00 -0.453182 -1.043489 Vib (Bot) 17 0.345482D+00 -0.461575 -1.062815 Vib (Bot) 18 0.302821D+00 -0.518815 -1.194615 Vib (Bot) 19 0.261157D+00 -0.583099 -1.342634 Vib (Bot) 20 0.258449D+00 -0.587625 -1.353057 Vib (Bot) 21 0.238753D+00 -0.622051 -1.432325 Vib (V=0) 0.588646D+04 3.769854 8.680410 Vib (V=0) 1 0.578820D+01 0.762543 1.755821 Vib (V=0) 2 0.312829D+01 0.495306 1.140485 Vib (V=0) 3 0.257504D+01 0.410784 0.945865 Vib (V=0) 4 0.197551D+01 0.295680 0.680828 Vib (V=0) 5 0.181839D+01 0.259688 0.597954 Vib (V=0) 6 0.161374D+01 0.207834 0.478556 Vib (V=0) 7 0.152575D+01 0.183482 0.422484 Vib (V=0) 8 0.146595D+01 0.166119 0.382503 Vib (V=0) 9 0.143592D+01 0.157129 0.361804 Vib (V=0) 10 0.134696D+01 0.129355 0.297851 Vib (V=0) 11 0.133774D+01 0.126372 0.290982 Vib (V=0) 12 0.127036D+01 0.103926 0.239298 Vib (V=0) 13 0.120275D+01 0.080176 0.184611 Vib (V=0) 14 0.117735D+01 0.070905 0.163266 Vib (V=0) 15 0.114868D+01 0.060201 0.138617 Vib (V=0) 16 0.111161D+01 0.045951 0.105806 Vib (V=0) 17 0.110775D+01 0.044441 0.102329 Vib (V=0) 18 0.108455D+01 0.035250 0.081166 Vib (V=0) 19 0.106409D+01 0.026980 0.062124 Vib (V=0) 20 0.106285D+01 0.026470 0.060950 Vib (V=0) 21 0.105408D+01 0.022873 0.052667 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.700707D+06 5.845537 13.459846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001422 -0.000001806 0.000002004 2 6 0.000000511 -0.000003602 -0.000000600 3 1 0.000002763 0.000000065 0.000002974 4 1 0.000001201 0.000001407 0.000003102 5 6 0.000008040 0.000014656 0.000001330 6 6 -0.000002515 -0.000025312 -0.000011385 7 1 0.000000043 0.000001168 0.000001541 8 6 0.000003372 0.000005158 0.000000605 9 1 0.000000354 -0.000000185 0.000000195 10 6 0.000000530 -0.000004449 -0.000001565 11 1 -0.000000297 -0.000003461 -0.000001237 12 1 -0.000000577 -0.000002491 -0.000002874 13 1 0.000000904 -0.000002753 -0.000000405 14 6 -0.000000195 -0.000000214 0.000004788 15 1 0.000000369 0.000003414 0.000001541 16 1 -0.000000526 0.000002433 -0.000000225 17 1 -0.000000683 0.000003845 0.000001639 18 8 -0.000008308 -0.000003179 0.000000452 19 8 -0.000002190 0.000002506 -0.000000027 20 1 0.000000898 -0.000002981 -0.000002342 21 8 -0.000001492 0.000014387 0.000004670 22 8 -0.000000770 -0.000000120 -0.000000710 23 1 -0.000002853 0.000001514 -0.000003470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025312 RMS 0.000004866 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015110 RMS 0.000002083 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00030 0.00074 0.00154 0.00241 0.00712 Eigenvalues --- 0.00971 0.01313 0.02008 0.02813 0.04145 Eigenvalues --- 0.04243 0.04448 0.04488 0.04544 0.04602 Eigenvalues --- 0.05467 0.05486 0.05656 0.06837 0.07191 Eigenvalues --- 0.07668 0.07930 0.11142 0.12048 0.12209 Eigenvalues --- 0.12588 0.13525 0.13862 0.14213 0.14423 Eigenvalues --- 0.14516 0.15058 0.16701 0.17366 0.18780 Eigenvalues --- 0.19290 0.20127 0.20696 0.23038 0.25067 Eigenvalues --- 0.27068 0.28520 0.29156 0.31346 0.32147 Eigenvalues --- 0.32751 0.33259 0.33934 0.34277 0.34380 Eigenvalues --- 0.34448 0.34557 0.34680 0.34985 0.35088 Eigenvalues --- 0.35412 0.36299 0.36538 0.37362 0.47995 Eigenvalues --- 0.50211 0.51857 0.56648 Angle between quadratic step and forces= 75.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008655 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R2 2.05854 0.00000 0.00000 0.00000 0.00000 2.05853 R3 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R4 2.87577 0.00000 0.00000 0.00002 0.00002 2.87579 R5 2.91436 0.00000 0.00000 -0.00002 -0.00002 2.91434 R6 2.87563 0.00000 0.00000 0.00001 0.00001 2.87565 R7 2.72240 -0.00001 0.00000 -0.00005 -0.00005 2.72235 R8 2.07047 0.00000 0.00000 -0.00001 -0.00001 2.07046 R9 2.80480 -0.00001 0.00000 -0.00004 -0.00004 2.80476 R10 2.72236 0.00002 0.00000 0.00008 0.00008 2.72245 R11 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R12 2.79966 0.00000 0.00000 0.00000 0.00000 2.79965 R13 2.06368 0.00000 0.00000 0.00000 0.00000 2.06367 R14 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R15 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R16 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R17 2.05683 0.00000 0.00000 0.00000 0.00000 2.05682 R18 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R19 2.68555 0.00000 0.00000 0.00000 0.00000 2.68555 R20 1.82968 0.00000 0.00000 -0.00001 -0.00001 1.82967 R21 2.70167 0.00000 0.00000 -0.00001 -0.00001 2.70166 R22 1.82354 0.00000 0.00000 0.00000 0.00000 1.82354 A1 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A2 1.89347 0.00000 0.00000 0.00000 0.00000 1.89347 A3 1.93549 0.00000 0.00000 0.00001 0.00001 1.93550 A4 1.89693 0.00000 0.00000 0.00000 0.00000 1.89693 A5 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A6 1.91032 0.00000 0.00000 -0.00001 -0.00001 1.91031 A7 1.93007 0.00000 0.00000 -0.00001 -0.00001 1.93006 A8 1.95239 0.00000 0.00000 -0.00002 -0.00002 1.95237 A9 1.92184 0.00000 0.00000 0.00001 0.00001 1.92185 A10 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A11 1.91396 0.00000 0.00000 0.00001 0.00001 1.91397 A12 1.77939 0.00000 0.00000 0.00001 0.00001 1.77940 A13 1.89725 0.00000 0.00000 0.00001 0.00001 1.89726 A14 1.99748 0.00000 0.00000 0.00003 0.00003 1.99752 A15 1.96091 0.00000 0.00000 -0.00002 -0.00002 1.96089 A16 1.89984 0.00000 0.00000 0.00002 0.00002 1.89987 A17 1.86394 0.00000 0.00000 -0.00005 -0.00005 1.86389 A18 1.83897 0.00000 0.00000 0.00000 0.00000 1.83897 A19 2.08700 0.00000 0.00000 0.00000 0.00000 2.08700 A20 2.10168 0.00000 0.00000 0.00002 0.00002 2.10171 A21 2.08176 0.00000 0.00000 -0.00002 -0.00002 2.08175 A22 1.94346 0.00000 0.00000 0.00001 0.00001 1.94347 A23 1.93949 0.00000 0.00000 0.00000 0.00000 1.93949 A24 1.94761 0.00000 0.00000 0.00000 0.00000 1.94761 A25 1.85746 0.00000 0.00000 0.00000 0.00000 1.85746 A26 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A27 1.87347 0.00000 0.00000 -0.00001 -0.00001 1.87346 A28 1.92976 0.00000 0.00000 -0.00001 -0.00001 1.92976 A29 1.93815 0.00000 0.00000 0.00000 0.00000 1.93815 A30 1.90989 0.00000 0.00000 0.00000 0.00000 1.90989 A31 1.89443 0.00000 0.00000 0.00000 0.00000 1.89443 A32 1.88768 0.00000 0.00000 0.00001 0.00001 1.88769 A33 1.90301 0.00000 0.00000 0.00000 0.00000 1.90301 A34 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A35 1.76694 0.00000 0.00000 0.00000 0.00000 1.76694 A36 1.91941 0.00000 0.00000 0.00000 0.00000 1.91940 A37 1.76500 0.00000 0.00000 0.00000 0.00000 1.76501 D1 0.98478 0.00000 0.00000 -0.00010 -0.00010 0.98467 D2 -3.09875 0.00000 0.00000 -0.00013 -0.00013 -3.09888 D3 -1.13321 0.00000 0.00000 -0.00012 -0.00012 -1.13333 D4 -1.11984 0.00000 0.00000 -0.00011 -0.00011 -1.11995 D5 1.07982 0.00000 0.00000 -0.00014 -0.00014 1.07968 D6 3.04535 0.00000 0.00000 -0.00012 -0.00012 3.04523 D7 3.07320 0.00000 0.00000 -0.00011 -0.00011 3.07309 D8 -1.01033 0.00000 0.00000 -0.00013 -0.00013 -1.01046 D9 0.95521 0.00000 0.00000 -0.00012 -0.00012 0.95509 D10 -1.03597 0.00000 0.00000 -0.00008 -0.00008 -1.03605 D11 1.09187 0.00000 0.00000 -0.00001 -0.00001 1.09185 D12 -3.09502 0.00000 0.00000 -0.00001 -0.00001 -3.09503 D13 3.05223 0.00000 0.00000 -0.00005 -0.00005 3.05219 D14 -1.10311 0.00000 0.00000 0.00002 0.00002 -1.10309 D15 0.99319 0.00000 0.00000 0.00002 0.00002 0.99321 D16 1.08667 0.00000 0.00000 -0.00007 -0.00007 1.08660 D17 -3.06867 0.00000 0.00000 0.00000 0.00000 -3.06868 D18 -0.97237 0.00000 0.00000 0.00000 0.00000 -0.97237 D19 -0.97346 0.00000 0.00000 -0.00014 -0.00014 -0.97359 D20 -3.07752 0.00000 0.00000 -0.00013 -0.00013 -3.07764 D21 1.10400 0.00000 0.00000 -0.00013 -0.00013 1.10387 D22 1.20933 0.00000 0.00000 -0.00017 -0.00017 1.20916 D23 -0.89473 0.00000 0.00000 -0.00016 -0.00016 -0.89489 D24 -2.99640 0.00000 0.00000 -0.00016 -0.00016 -2.99656 D25 -3.02639 0.00000 0.00000 -0.00015 -0.00015 -3.02653 D26 1.15274 0.00000 0.00000 -0.00014 -0.00014 1.15260 D27 -0.94893 0.00000 0.00000 -0.00014 -0.00014 -0.94907 D28 1.04157 0.00000 0.00000 -0.00002 -0.00002 1.04155 D29 -1.08601 0.00000 0.00000 -0.00002 -0.00002 -1.08603 D30 3.11631 0.00000 0.00000 -0.00003 -0.00003 3.11628 D31 0.35400 0.00000 0.00000 0.00000 0.00000 0.35400 D32 -2.95967 0.00000 0.00000 0.00007 0.00007 -2.95960 D33 2.48042 0.00000 0.00000 0.00006 0.00006 2.48048 D34 -0.83325 0.00000 0.00000 0.00013 0.00013 -0.83312 D35 -1.80897 0.00000 0.00000 0.00001 0.00001 -1.80895 D36 1.16055 0.00000 0.00000 0.00008 0.00008 1.16062 D37 1.35087 0.00000 0.00000 -0.00003 -0.00003 1.35084 D38 -0.72778 0.00000 0.00000 0.00000 0.00000 -0.72778 D39 -2.74640 0.00000 0.00000 0.00000 0.00000 -2.74640 D40 0.65350 0.00000 0.00000 -0.00018 -0.00018 0.65332 D41 -1.41397 0.00000 0.00000 -0.00018 -0.00018 -1.41416 D42 2.77879 0.00000 0.00000 -0.00017 -0.00017 2.77862 D43 -2.65966 0.00000 0.00000 -0.00011 -0.00011 -2.65977 D44 1.55606 0.00000 0.00000 -0.00012 -0.00012 1.55594 D45 -0.53437 0.00000 0.00000 -0.00011 -0.00011 -0.53448 D46 1.58367 0.00000 0.00000 0.00003 0.00003 1.58370 D47 -1.68098 0.00000 0.00000 0.00006 0.00006 -1.68092 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.878117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5218 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5422 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4406 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0956 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4842 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4406 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4815 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0884 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4211 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9682 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4297 -DE/DX = 0.0 ! ! R22 R(22,23) 0.965 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5998 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4876 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8953 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6862 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.66 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4535 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5848 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.8637 -DE/DX = 0.0 ! ! A9 A(2,5,18) 110.1131 -DE/DX = 0.0 ! ! A10 A(6,5,14) 112.3415 -DE/DX = 0.0 ! ! A11 A(6,5,18) 109.6618 -DE/DX = 0.0 ! ! A12 A(14,5,18) 101.9513 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7045 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.4473 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.352 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.853 -DE/DX = 0.0 ! ! A17 A(7,6,21) 106.7961 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.3653 -DE/DX = 0.0 ! ! A19 A(6,8,9) 119.576 -DE/DX = 0.0 ! ! A20 A(6,8,10) 120.4177 -DE/DX = 0.0 ! ! A21 A(9,8,10) 119.2761 -DE/DX = 0.0 ! ! A22 A(8,10,11) 111.3522 -DE/DX = 0.0 ! ! A23 A(8,10,12) 111.1248 -DE/DX = 0.0 ! ! A24 A(8,10,13) 111.59 -DE/DX = 0.0 ! ! A25 A(11,10,12) 106.4246 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.7834 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.3422 -DE/DX = 0.0 ! ! A28 A(5,14,15) 110.5673 -DE/DX = 0.0 ! ! A29 A(5,14,16) 111.0481 -DE/DX = 0.0 ! ! A30 A(5,14,17) 109.4284 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.5431 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.1559 -DE/DX = 0.0 ! ! A33 A(16,14,17) 109.0344 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.6601 -DE/DX = 0.0 ! ! A35 A(18,19,20) 101.238 -DE/DX = 0.0 ! ! A36 A(6,21,22) 109.9739 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.1273 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.4237 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -177.5452 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -64.9284 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.162 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 61.8691 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 174.4859 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.0812 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -57.8876 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 54.7292 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.3568 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 62.5594 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -177.3314 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) 174.8801 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -63.2037 -DE/DX = 0.0 ! ! D15 D(14,5,6,21) 56.9055 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) 62.2618 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) -175.822 -DE/DX = 0.0 ! ! D18 D(18,5,6,21) -55.7128 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -55.7749 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) -176.3287 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 63.2545 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 69.2896 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -51.2642 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -171.6809 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -173.3991 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 66.0471 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -54.3697 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 59.6774 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -62.2238 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) 178.5516 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 20.2826 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -169.5767 -DE/DX = 0.0 ! ! D33 D(7,6,8,9) 142.1176 -DE/DX = 0.0 ! ! D34 D(7,6,8,10) -47.7417 -DE/DX = 0.0 ! ! D35 D(21,6,8,9) -103.6462 -DE/DX = 0.0 ! ! D36 D(21,6,8,10) 66.4945 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) 77.3991 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -41.6989 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) -157.3569 -DE/DX = 0.0 ! ! D40 D(6,8,10,11) 37.4429 -DE/DX = 0.0 ! ! D41 D(6,8,10,12) -81.0147 -DE/DX = 0.0 ! ! D42 D(6,8,10,13) 159.2128 -DE/DX = 0.0 ! ! D43 D(9,8,10,11) -152.3871 -DE/DX = 0.0 ! ! D44 D(9,8,10,12) 89.1554 -DE/DX = 0.0 ! ! D45 D(9,8,10,13) -30.6172 -DE/DX = 0.0 ! ! D46 D(5,18,19,20) 90.7376 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 04:44:28 2017.