Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254792/Gau-17570.inp" -scrdir="/scratch/8254792/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17575. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p014.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 -1.00788 -0.30963 2.36366 6 -1.05629 -1.02893 1.53837 1 -0.1609 -1.6574 1.56704 1 -1.92779 -1.67317 1.69438 6 -1.15891 -0.32491 0.18791 6 -0.12767 0.80805 0.00224 1 -0.41453 1.62764 0.67295 1 -0.2027 1.19726 -1.01913 6 1.33907 0.48607 0.3198 1 1.42686 0.06145 1.32764 6 2.22917 1.72245 0.20272 1 1.93787 2.47456 0.94532 1 2.14409 2.17048 -0.79453 1 3.27536 1.45909 0.38539 6 -1.23365 -1.30815 -0.97719 1 -0.28305 -1.83839 -1.07222 1 -1.43286 -0.77812 -1.91305 1 -2.0353 -2.03612 -0.80939 8 -2.50111 0.35343 0.29087 8 -2.82334 1.04679 -0.7852 8 1.72745 -0.53939 -0.61323 8 2.99408 -1.09744 -0.15009 1 3.55394 -0.93225 -0.92991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0943 estimate D2E/DX2 ! ! R3 R(2,4) 1.0949 estimate D2E/DX2 ! ! R4 R(2,5) 1.5264 estimate D2E/DX2 ! ! R5 R(5,6) 1.5432 estimate D2E/DX2 ! ! R6 R(5,15) 1.5264 estimate D2E/DX2 ! ! R7 R(5,19) 1.5074 estimate D2E/DX2 ! ! R8 R(6,7) 1.0972 estimate D2E/DX2 ! ! R9 R(6,8) 1.0956 estimate D2E/DX2 ! ! R10 R(6,9) 1.5349 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.5279 estimate D2E/DX2 ! ! R13 R(9,21) 1.4398 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.0966 estimate D2E/DX2 ! ! R16 R(11,14) 1.0942 estimate D2E/DX2 ! ! R17 R(15,16) 1.0926 estimate D2E/DX2 ! ! R18 R(15,17) 1.0938 estimate D2E/DX2 ! ! R19 R(15,18) 1.0958 estimate D2E/DX2 ! ! R20 R(19,20) 1.32 estimate D2E/DX2 ! ! R21 R(21,22) 1.4595 estimate D2E/DX2 ! ! R22 R(22,23) 0.9741 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7291 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3044 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.5019 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0356 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.0642 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1162 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.5865 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.4272 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.9455 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.4444 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.8337 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.3625 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4665 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.0996 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.3658 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6549 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.2637 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.442 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.3472 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.7827 estimate D2E/DX2 ! ! A21 A(6,9,21) 105.8493 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.691 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.3406 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.6859 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.3907 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7997 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.4535 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.3656 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8229 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.9261 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6575 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.4784 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.2971 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6135 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.1117 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6445 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4558 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.5043 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.3644 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 48.2779 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.7569 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.0928 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -72.4724 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.4929 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.157 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 168.5282 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.5066 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.1575 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -70.0119 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 174.7158 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 49.556 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 159.0123 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 43.74 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -81.4197 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 41.0012 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -74.271 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 160.5692 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -67.4586 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.8582 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 52.7273 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 64.0783 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -55.6048 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -175.7357 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -178.7833 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 61.5336 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -58.5974 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 179.9234 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 60.903 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -61.7356 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -53.0089 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -175.3665 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 62.8231 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 67.1936 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -55.1641 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -176.9745 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -177.9982 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 59.6442 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -62.1662 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 63.6037 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -56.4476 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -177.2433 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -59.1285 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -179.1799 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 60.0244 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -178.0093 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 61.9393 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -58.8564 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -166.7503 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -48.8908 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 71.3772 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -122.1304 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.007876 -0.309634 2.363658 2 6 0 -1.056288 -1.028933 1.538366 3 1 0 -0.160901 -1.657404 1.567037 4 1 0 -1.927787 -1.673169 1.694375 5 6 0 -1.158905 -0.324912 0.187905 6 6 0 -0.127674 0.808051 0.002237 7 1 0 -0.414529 1.627637 0.672946 8 1 0 -0.202704 1.197262 -1.019126 9 6 0 1.339066 0.486070 0.319803 10 1 0 1.426855 0.061451 1.327635 11 6 0 2.229169 1.722447 0.202715 12 1 0 1.937871 2.474562 0.945319 13 1 0 2.144088 2.170483 -0.794529 14 1 0 3.275364 1.459093 0.385386 15 6 0 -1.233652 -1.308149 -0.977186 16 1 0 -0.283048 -1.838391 -1.072222 17 1 0 -1.432856 -0.778115 -1.913050 18 1 0 -2.035304 -2.036115 -0.809394 19 8 0 -2.501114 0.353431 0.290872 20 8 0 -2.823344 1.046790 -0.785195 21 8 0 1.727450 -0.539391 -0.613234 22 8 0 2.994082 -1.097438 -0.150088 23 1 0 3.553940 -0.932250 -0.929909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095829 0.000000 3 H 1.780016 1.094311 0.000000 4 H 1.775783 1.094938 1.771539 0.000000 5 C 2.181042 1.526408 2.161840 2.162967 0.000000 6 C 2.756861 2.568370 2.920303 3.501455 1.543216 7 H 2.638861 2.866735 3.413974 3.772080 2.145183 8 H 3.789758 3.496472 3.852156 4.310264 2.165239 9 C 3.212262 3.085101 2.898271 4.150192 2.629629 10 H 2.671884 2.720174 2.352179 3.794342 2.852090 11 C 4.390614 4.488684 4.358578 5.570955 3.958654 12 H 4.294282 4.646630 4.675951 5.719097 4.242729 13 H 5.104900 5.091274 5.053977 6.127681 4.254637 14 H 5.038661 5.126680 4.787146 6.212672 4.783766 15 C 3.494173 2.537207 2.783136 2.784295 1.526361 16 H 3.829849 2.840474 2.648276 3.222813 2.155380 17 H 4.323230 3.480946 3.808152 3.749612 2.166669 18 H 3.755610 2.735848 3.050284 2.532222 2.165848 19 O 2.639291 2.356840 3.338960 2.530935 1.507407 20 O 3.879573 3.581906 4.464780 3.787937 2.366188 21 O 4.049282 3.552215 3.093445 4.468923 3.003143 22 O 4.791161 4.388743 3.635381 5.287561 4.237728 23 H 5.660866 5.230290 4.534383 6.122512 4.881524 6 7 8 9 10 6 C 0.000000 7 H 1.097204 0.000000 8 H 1.095581 1.758750 0.000000 9 C 1.534877 2.122023 2.162309 0.000000 10 H 2.175006 2.504446 3.074543 1.097148 0.000000 11 C 2.535946 2.686865 2.771772 1.527947 2.160569 12 H 2.816583 2.515006 3.173736 2.168856 2.496078 13 H 2.766218 2.999114 2.550497 2.174176 3.076690 14 H 3.485875 3.704917 3.760075 2.168023 2.501644 15 C 2.580845 3.465940 2.709557 3.394154 3.777076 16 H 2.860465 3.882815 3.037180 3.157864 3.506064 17 H 2.808513 3.675868 2.492888 3.777214 4.402824 18 H 3.519528 4.271688 3.722518 4.361522 4.577469 19 O 2.433764 2.474554 2.776839 3.842579 4.072968 20 O 2.818454 2.875056 2.635359 4.342935 4.847591 21 O 2.374003 3.307317 2.627966 1.439781 2.053860 22 O 3.660526 4.440951 4.029928 2.338241 2.445995 23 H 4.177538 4.987074 4.319161 2.911886 3.257060 11 12 13 14 15 11 C 0.000000 12 H 1.096354 0.000000 13 H 1.096572 1.778218 0.000000 14 H 1.094188 1.770195 1.782712 0.000000 15 C 4.750559 5.297498 4.852151 5.463099 0.000000 16 H 4.540514 5.254000 4.694590 5.065601 1.092628 17 H 4.913217 5.487439 4.768632 5.696950 1.093828 18 H 5.773810 6.261896 5.929840 6.468939 1.095780 19 O 4.925196 4.963072 5.104672 5.882102 2.444438 20 O 5.192337 5.263305 5.092951 6.223704 2.847757 21 O 2.456299 3.399600 2.747703 2.717944 3.080840 22 O 2.943011 3.882613 3.437601 2.627109 4.313030 23 H 3.175732 4.211238 3.410713 2.743379 4.802559 16 17 18 19 20 16 H 0.000000 17 H 1.775735 0.000000 18 H 1.782856 1.778641 0.000000 19 O 3.403223 2.697933 2.671609 0.000000 20 O 3.854836 2.556520 3.182121 1.320038 0.000000 21 O 2.437247 3.425499 4.054254 4.415347 4.822371 22 O 3.484096 4.775749 5.158539 5.700583 6.232457 23 H 3.945101 5.085121 5.698481 6.309276 6.678869 21 22 23 21 O 0.000000 22 O 1.459547 0.000000 23 H 1.894911 0.974089 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 -1.007876 -0.309634 2.363658 2 6 0 -1.056288 -1.028933 1.538366 3 1 0 -0.160901 -1.657404 1.567037 4 1 0 -1.927787 -1.673169 1.694375 5 6 0 -1.158905 -0.324912 0.187905 6 6 0 -0.127674 0.808051 0.002237 7 1 0 -0.414529 1.627637 0.672946 8 1 0 -0.202704 1.197262 -1.019126 9 6 0 1.339066 0.486070 0.319803 10 1 0 1.426855 0.061451 1.327635 11 6 0 2.229169 1.722447 0.202715 12 1 0 1.937871 2.474562 0.945319 13 1 0 2.144088 2.170483 -0.794529 14 1 0 3.275364 1.459093 0.385386 15 6 0 -1.233652 -1.308149 -0.977186 16 1 0 -0.283048 -1.838391 -1.072222 17 1 0 -1.432856 -0.778115 -1.913050 18 1 0 -2.035304 -2.036115 -0.809394 19 8 0 -2.501114 0.353432 0.290872 20 8 0 -2.823344 1.046791 -0.785195 21 8 0 1.727450 -0.539391 -0.613234 22 8 0 2.994082 -1.097438 -0.150088 23 1 0 3.553940 -0.932250 -0.929909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1307048 0.7479043 0.6746043 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 594.2641512084 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 = 594.2485174388 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.78D-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) = -537.183304907 A.U. after 19 cycles NFock= 19 Conv=0.63D-08 -V/T= 2.0065 = 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 ********************************************************************** 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 -- -19.36245 -19.32234 -19.32026 -19.31728 -10.36837 Alpha occ. eigenvalues -- -10.35803 -10.30348 -10.29110 -10.28840 -10.27984 Alpha occ. eigenvalues -- -1.28339 -1.22820 -1.03080 -0.98598 -0.89088 Alpha occ. eigenvalues -- -0.85927 -0.80250 -0.79952 -0.70688 -0.66136 Alpha occ. eigenvalues -- -0.63733 -0.60309 -0.58811 -0.58163 -0.56571 Alpha occ. eigenvalues -- -0.54919 -0.53678 -0.51600 -0.51216 -0.48917 Alpha occ. eigenvalues -- -0.47981 -0.47649 -0.46782 -0.46096 -0.44416 Alpha occ. eigenvalues -- -0.43216 -0.42905 -0.40949 -0.36302 -0.36063 Alpha occ. eigenvalues -- -0.35667 Alpha virt. eigenvalues -- 0.02623 0.03440 0.03605 0.04039 0.05065 Alpha virt. eigenvalues -- 0.05253 0.05749 0.05985 0.06776 0.07427 Alpha virt. eigenvalues -- 0.07637 0.07837 0.08377 0.09380 0.10174 Alpha virt. eigenvalues -- 0.10772 0.10897 0.11389 0.11717 0.12492 Alpha virt. eigenvalues -- 0.12775 0.13057 0.13405 0.14068 0.14286 Alpha virt. eigenvalues -- 0.14494 0.14861 0.14961 0.15052 0.15916 Alpha virt. eigenvalues -- 0.16608 0.17258 0.17400 0.17753 0.17816 Alpha virt. eigenvalues -- 0.18218 0.19130 0.19554 0.20205 0.20377 Alpha virt. eigenvalues -- 0.21164 0.21598 0.22115 0.22769 0.22941 Alpha virt. eigenvalues -- 0.23111 0.24224 0.24392 0.25023 0.25091 Alpha virt. eigenvalues -- 0.25915 0.26368 0.26903 0.27137 0.27397 Alpha virt. eigenvalues -- 0.28267 0.28694 0.28855 0.29112 0.29478 Alpha virt. eigenvalues -- 0.29678 0.30253 0.31047 0.31271 0.31768 Alpha virt. eigenvalues -- 0.32352 0.32633 0.33536 0.34084 0.34162 Alpha virt. eigenvalues -- 0.34401 0.35078 0.35638 0.36224 0.36544 Alpha virt. eigenvalues -- 0.37072 0.37597 0.37746 0.38001 0.38442 Alpha virt. eigenvalues -- 0.39300 0.39959 0.40025 0.40288 0.40587 Alpha virt. eigenvalues -- 0.41163 0.41435 0.41991 0.42520 0.42772 Alpha virt. eigenvalues -- 0.43026 0.43227 0.43566 0.43918 0.44442 Alpha virt. eigenvalues -- 0.44945 0.45520 0.45733 0.46108 0.46574 Alpha virt. eigenvalues -- 0.47000 0.47526 0.48490 0.48682 0.49095 Alpha virt. eigenvalues -- 0.49475 0.50318 0.50370 0.51092 0.51300 Alpha virt. eigenvalues -- 0.51358 0.52277 0.53155 0.53472 0.54113 Alpha virt. eigenvalues -- 0.54888 0.55044 0.55431 0.56088 0.56728 Alpha virt. eigenvalues -- 0.56851 0.57333 0.57834 0.58309 0.59095 Alpha virt. eigenvalues -- 0.59567 0.60129 0.60559 0.61128 0.61996 Alpha virt. eigenvalues -- 0.62323 0.63210 0.63353 0.64144 0.64812 Alpha virt. eigenvalues -- 0.65482 0.65758 0.66442 0.67351 0.68091 Alpha virt. eigenvalues -- 0.68813 0.69218 0.69417 0.70627 0.71208 Alpha virt. eigenvalues -- 0.71489 0.72185 0.72941 0.73356 0.74085 Alpha virt. eigenvalues -- 0.74516 0.75291 0.76003 0.76615 0.77016 Alpha virt. eigenvalues -- 0.77138 0.78003 0.78846 0.79420 0.80094 Alpha virt. eigenvalues -- 0.80870 0.81733 0.82179 0.82289 0.82444 Alpha virt. eigenvalues -- 0.83503 0.84355 0.84671 0.85270 0.85876 Alpha virt. eigenvalues -- 0.86769 0.87040 0.87529 0.88099 0.88509 Alpha virt. eigenvalues -- 0.88975 0.89950 0.90433 0.91079 0.91598 Alpha virt. eigenvalues -- 0.92210 0.92529 0.93019 0.93199 0.93434 Alpha virt. eigenvalues -- 0.94124 0.94602 0.95123 0.95206 0.96599 Alpha virt. eigenvalues -- 0.96992 0.97652 0.98041 0.98511 0.99496 Alpha virt. eigenvalues -- 0.99920 1.00325 1.00619 1.01943 1.02140 Alpha virt. eigenvalues -- 1.02270 1.02970 1.03731 1.03899 1.04417 Alpha virt. eigenvalues -- 1.04937 1.05256 1.05599 1.07318 1.07954 Alpha virt. eigenvalues -- 1.08527 1.09048 1.09375 1.09495 1.10126 Alpha virt. eigenvalues -- 1.11116 1.12028 1.12796 1.12898 1.14238 Alpha virt. eigenvalues -- 1.14520 1.15304 1.16186 1.17170 1.17774 Alpha virt. eigenvalues -- 1.18117 1.19043 1.19542 1.19696 1.20363 Alpha virt. eigenvalues -- 1.21010 1.21245 1.21844 1.22687 1.23862 Alpha virt. eigenvalues -- 1.24424 1.25256 1.25766 1.26100 1.27003 Alpha virt. eigenvalues -- 1.27939 1.28532 1.29341 1.30230 1.31289 Alpha virt. eigenvalues -- 1.31800 1.32848 1.33240 1.34379 1.35100 Alpha virt. eigenvalues -- 1.35284 1.36404 1.36687 1.37149 1.38585 Alpha virt. eigenvalues -- 1.38834 1.39670 1.39942 1.41203 1.41482 Alpha virt. eigenvalues -- 1.42131 1.42550 1.43089 1.43712 1.44537 Alpha virt. eigenvalues -- 1.44931 1.45627 1.46057 1.46867 1.47651 Alpha virt. eigenvalues -- 1.48470 1.50132 1.50993 1.51296 1.51457 Alpha virt. eigenvalues -- 1.52601 1.53235 1.53964 1.54347 1.55714 Alpha virt. eigenvalues -- 1.56329 1.56825 1.57556 1.57910 1.58370 Alpha virt. eigenvalues -- 1.58684 1.59481 1.60039 1.61104 1.61754 Alpha virt. eigenvalues -- 1.62400 1.63200 1.63601 1.64006 1.64837 Alpha virt. eigenvalues -- 1.65076 1.66021 1.66338 1.66466 1.67182 Alpha virt. eigenvalues -- 1.68244 1.68796 1.69794 1.70274 1.70950 Alpha virt. eigenvalues -- 1.71984 1.72131 1.73880 1.74353 1.74788 Alpha virt. eigenvalues -- 1.75182 1.76000 1.76698 1.77539 1.78055 Alpha virt. eigenvalues -- 1.78574 1.79226 1.80014 1.81024 1.81535 Alpha virt. eigenvalues -- 1.82248 1.83023 1.83194 1.83966 1.85118 Alpha virt. eigenvalues -- 1.86168 1.86489 1.88306 1.88904 1.89222 Alpha virt. eigenvalues -- 1.89704 1.91191 1.92859 1.93081 1.93672 Alpha virt. eigenvalues -- 1.93888 1.96312 1.96527 1.97783 1.98785 Alpha virt. eigenvalues -- 1.99425 2.00367 2.01040 2.01668 2.02955 Alpha virt. eigenvalues -- 2.04018 2.04502 2.04889 2.05635 2.06413 Alpha virt. eigenvalues -- 2.07203 2.07509 2.08987 2.09734 2.10549 Alpha virt. eigenvalues -- 2.11728 2.13227 2.14081 2.14385 2.14871 Alpha virt. eigenvalues -- 2.15289 2.17302 2.18079 2.18367 2.18880 Alpha virt. eigenvalues -- 2.20168 2.20704 2.21470 2.23177 2.23820 Alpha virt. eigenvalues -- 2.24893 2.25192 2.26398 2.26875 2.28039 Alpha virt. eigenvalues -- 2.28349 2.30683 2.31179 2.32337 2.33583 Alpha virt. eigenvalues -- 2.33733 2.34522 2.35772 2.36004 2.37944 Alpha virt. eigenvalues -- 2.38522 2.38893 2.40379 2.41677 2.43208 Alpha virt. eigenvalues -- 2.44260 2.45222 2.47085 2.47559 2.49882 Alpha virt. eigenvalues -- 2.51049 2.51477 2.53183 2.53964 2.55217 Alpha virt. eigenvalues -- 2.55633 2.57502 2.60469 2.62181 2.63235 Alpha virt. eigenvalues -- 2.63807 2.66538 2.66801 2.68313 2.69319 Alpha virt. eigenvalues -- 2.70129 2.71030 2.73359 2.74801 2.76140 Alpha virt. eigenvalues -- 2.76940 2.78923 2.80556 2.83736 2.85778 Alpha virt. eigenvalues -- 2.86242 2.87678 2.90841 2.92956 2.94604 Alpha virt. eigenvalues -- 2.95839 2.96311 3.00359 3.00495 3.02398 Alpha virt. eigenvalues -- 3.03247 3.05790 3.06548 3.10689 3.13370 Alpha virt. eigenvalues -- 3.15453 3.16965 3.19708 3.21145 3.23880 Alpha virt. eigenvalues -- 3.25332 3.25712 3.27797 3.30340 3.31509 Alpha virt. eigenvalues -- 3.33277 3.34328 3.34491 3.35777 3.37007 Alpha virt. eigenvalues -- 3.38229 3.39908 3.40749 3.41118 3.43750 Alpha virt. eigenvalues -- 3.45381 3.46237 3.46915 3.48064 3.49277 Alpha virt. eigenvalues -- 3.49543 3.51639 3.52567 3.52937 3.53374 Alpha virt. eigenvalues -- 3.55468 3.56827 3.57777 3.58928 3.59588 Alpha virt. eigenvalues -- 3.60331 3.60988 3.61465 3.62410 3.65264 Alpha virt. eigenvalues -- 3.65417 3.66804 3.67214 3.67955 3.68994 Alpha virt. eigenvalues -- 3.69618 3.71205 3.72280 3.72948 3.73677 Alpha virt. eigenvalues -- 3.74861 3.75744 3.76452 3.77437 3.79047 Alpha virt. eigenvalues -- 3.79781 3.81751 3.82172 3.84215 3.85055 Alpha virt. eigenvalues -- 3.85958 3.88490 3.88841 3.89931 3.91550 Alpha virt. eigenvalues -- 3.92440 3.93428 3.94005 3.95025 3.96163 Alpha virt. eigenvalues -- 3.97027 3.98423 3.99793 4.01099 4.01688 Alpha virt. eigenvalues -- 4.02090 4.03487 4.04844 4.05365 4.05925 Alpha virt. eigenvalues -- 4.07822 4.08751 4.09631 4.10623 4.13064 Alpha virt. eigenvalues -- 4.14473 4.15249 4.15693 4.16439 4.18087 Alpha virt. eigenvalues -- 4.18893 4.20483 4.20919 4.22029 4.23347 Alpha virt. eigenvalues -- 4.24570 4.25502 4.26993 4.27535 4.29433 Alpha virt. eigenvalues -- 4.32208 4.32560 4.33871 4.35517 4.37303 Alpha virt. eigenvalues -- 4.37948 4.41369 4.42095 4.43299 4.45514 Alpha virt. eigenvalues -- 4.46640 4.48112 4.49354 4.50020 4.50517 Alpha virt. eigenvalues -- 4.52595 4.52649 4.54312 4.54968 4.56286 Alpha virt. eigenvalues -- 4.57478 4.59430 4.60761 4.62010 4.62666 Alpha virt. eigenvalues -- 4.63214 4.64460 4.65054 4.66427 4.67503 Alpha virt. eigenvalues -- 4.68431 4.68842 4.70999 4.72545 4.73391 Alpha virt. eigenvalues -- 4.74935 4.76146 4.79681 4.80955 4.81270 Alpha virt. eigenvalues -- 4.83959 4.84485 4.84665 4.86944 4.89447 Alpha virt. eigenvalues -- 4.90814 4.91222 4.93329 4.96093 4.96619 Alpha virt. eigenvalues -- 4.99519 4.99972 5.01093 5.02104 5.03580 Alpha virt. eigenvalues -- 5.04203 5.06153 5.08331 5.09940 5.10623 Alpha virt. eigenvalues -- 5.11851 5.12429 5.13564 5.15903 5.16153 Alpha virt. eigenvalues -- 5.17135 5.18947 5.19909 5.22497 5.24292 Alpha virt. eigenvalues -- 5.24727 5.26068 5.27137 5.27588 5.29049 Alpha virt. eigenvalues -- 5.30361 5.31448 5.33431 5.34274 5.35613 Alpha virt. eigenvalues -- 5.38124 5.39370 5.43925 5.44528 5.46531 Alpha virt. eigenvalues -- 5.48757 5.49295 5.51021 5.51729 5.53526 Alpha virt. eigenvalues -- 5.57663 5.58402 5.61020 5.62059 5.65526 Alpha virt. eigenvalues -- 5.66615 5.73477 5.75090 5.79566 5.81059 Alpha virt. eigenvalues -- 5.82981 5.85155 5.86972 5.87391 5.90626 Alpha virt. eigenvalues -- 5.91995 5.94285 5.94381 5.97985 5.99183 Alpha virt. eigenvalues -- 6.01927 6.03791 6.05259 6.07715 6.10277 Alpha virt. eigenvalues -- 6.12299 6.18501 6.25117 6.27856 6.30403 Alpha virt. eigenvalues -- 6.31003 6.33501 6.34235 6.37695 6.44573 Alpha virt. eigenvalues -- 6.46638 6.50042 6.53110 6.55069 6.56599 Alpha virt. eigenvalues -- 6.58584 6.59592 6.63491 6.64762 6.66126 Alpha virt. eigenvalues -- 6.67489 6.68933 6.71658 6.71940 6.73243 Alpha virt. eigenvalues -- 6.75130 6.78480 6.80752 6.82638 6.83879 Alpha virt. eigenvalues -- 6.85827 6.89762 6.90047 6.93777 6.97952 Alpha virt. eigenvalues -- 6.99724 7.01856 7.04953 7.07670 7.12444 Alpha virt. eigenvalues -- 7.15846 7.17420 7.18139 7.22874 7.26993 Alpha virt. eigenvalues -- 7.32393 7.34911 7.40297 7.46743 7.49673 Alpha virt. eigenvalues -- 7.54029 7.70913 7.80869 7.87684 7.98157 Alpha virt. eigenvalues -- 8.12300 8.33110 8.37215 13.54895 14.92471 Alpha virt. eigenvalues -- 15.40971 15.74045 17.39152 17.56829 17.79034 Alpha virt. eigenvalues -- 17.93317 18.37890 19.69127 Beta occ. eigenvalues -- -19.35350 -19.32234 -19.32026 -19.30040 -10.36871 Beta occ. eigenvalues -- -10.35805 -10.30331 -10.29111 -10.28838 -10.27967 Beta occ. eigenvalues -- -1.25436 -1.22820 -1.03061 -0.96374 -0.88053 Beta occ. eigenvalues -- -0.84841 -0.80186 -0.79865 -0.70447 -0.65534 Beta occ. eigenvalues -- -0.63643 -0.59513 -0.57877 -0.56475 -0.55748 Beta occ. eigenvalues -- -0.54652 -0.51359 -0.51185 -0.49899 -0.48618 Beta occ. eigenvalues -- -0.47656 -0.47242 -0.46131 -0.45842 -0.44265 Beta occ. eigenvalues -- -0.42902 -0.41665 -0.40944 -0.35966 -0.34123 Beta virt. eigenvalues -- -0.02743 0.02625 0.03436 0.03614 0.04066 Beta virt. eigenvalues -- 0.05078 0.05254 0.05748 0.06015 0.06825 Beta virt. eigenvalues -- 0.07429 0.07649 0.07846 0.08433 0.09391 Beta virt. eigenvalues -- 0.10193 0.10794 0.10929 0.11407 0.11742 Beta virt. eigenvalues -- 0.12555 0.12832 0.13105 0.13538 0.14074 Beta virt. eigenvalues -- 0.14312 0.14506 0.14877 0.15077 0.15127 Beta virt. eigenvalues -- 0.16002 0.16723 0.17301 0.17459 0.17784 Beta virt. eigenvalues -- 0.17885 0.18248 0.19167 0.19599 0.20240 Beta virt. eigenvalues -- 0.20519 0.21305 0.22085 0.22376 0.22775 Beta virt. eigenvalues -- 0.22988 0.23120 0.24369 0.24453 0.25082 Beta virt. eigenvalues -- 0.25209 0.25953 0.26446 0.26963 0.27332 Beta virt. eigenvalues -- 0.27625 0.28328 0.28763 0.29126 0.29190 Beta virt. eigenvalues -- 0.29533 0.29777 0.30321 0.31085 0.31323 Beta virt. eigenvalues -- 0.31817 0.32405 0.32690 0.33567 0.34105 Beta virt. eigenvalues -- 0.34191 0.34461 0.35072 0.35685 0.36236 Beta virt. eigenvalues -- 0.36562 0.37098 0.37628 0.37753 0.38044 Beta virt. eigenvalues -- 0.38467 0.39318 0.39984 0.40064 0.40296 Beta virt. eigenvalues -- 0.40606 0.41177 0.41472 0.42010 0.42566 Beta virt. eigenvalues -- 0.42792 0.43046 0.43270 0.43583 0.43981 Beta virt. eigenvalues -- 0.44489 0.44971 0.45526 0.45739 0.46128 Beta virt. eigenvalues -- 0.46604 0.47000 0.47551 0.48505 0.48717 Beta virt. eigenvalues -- 0.49102 0.49489 0.50367 0.50402 0.51095 Beta virt. eigenvalues -- 0.51343 0.51403 0.52287 0.53169 0.53511 Beta virt. eigenvalues -- 0.54120 0.54913 0.55080 0.55461 0.56128 Beta virt. eigenvalues -- 0.56737 0.56868 0.57356 0.57861 0.58345 Beta virt. eigenvalues -- 0.59103 0.59579 0.60162 0.60598 0.61165 Beta virt. eigenvalues -- 0.62044 0.62336 0.63236 0.63422 0.64177 Beta virt. eigenvalues -- 0.64837 0.65647 0.65808 0.66527 0.67376 Beta virt. eigenvalues -- 0.68112 0.68843 0.69309 0.69516 0.70711 Beta virt. eigenvalues -- 0.71242 0.71538 0.72282 0.72964 0.73373 Beta virt. eigenvalues -- 0.74128 0.74549 0.75385 0.76044 0.76669 Beta virt. eigenvalues -- 0.77082 0.77175 0.78060 0.79041 0.79478 Beta virt. eigenvalues -- 0.80319 0.80915 0.81749 0.82200 0.82309 Beta virt. eigenvalues -- 0.82661 0.83544 0.84512 0.84705 0.85277 Beta virt. eigenvalues -- 0.85967 0.86830 0.87134 0.87574 0.88115 Beta virt. eigenvalues -- 0.88583 0.89096 0.89985 0.90471 0.91176 Beta virt. eigenvalues -- 0.91624 0.92287 0.92606 0.93086 0.93245 Beta virt. eigenvalues -- 0.93487 0.94246 0.94638 0.95140 0.95292 Beta virt. eigenvalues -- 0.96650 0.97075 0.97758 0.98109 0.98529 Beta virt. eigenvalues -- 0.99538 0.99979 1.00373 1.00668 1.02017 Beta virt. eigenvalues -- 1.02246 1.02343 1.03072 1.03804 1.04010 Beta virt. eigenvalues -- 1.04422 1.04995 1.05359 1.05746 1.07351 Beta virt. eigenvalues -- 1.08034 1.08548 1.09094 1.09444 1.09527 Beta virt. eigenvalues -- 1.10193 1.11167 1.12097 1.12873 1.12913 Beta virt. eigenvalues -- 1.14274 1.14570 1.15340 1.16202 1.17212 Beta virt. eigenvalues -- 1.17799 1.18162 1.19080 1.19547 1.19734 Beta virt. eigenvalues -- 1.20424 1.21035 1.21321 1.21899 1.22725 Beta virt. eigenvalues -- 1.23874 1.24490 1.25293 1.25904 1.26105 Beta virt. eigenvalues -- 1.27016 1.27971 1.28579 1.29395 1.30267 Beta virt. eigenvalues -- 1.31380 1.31833 1.32878 1.33258 1.34477 Beta virt. eigenvalues -- 1.35131 1.35338 1.36425 1.36702 1.37171 Beta virt. eigenvalues -- 1.38607 1.38913 1.39727 1.39975 1.41383 Beta virt. eigenvalues -- 1.41629 1.42169 1.42616 1.43266 1.43833 Beta virt. eigenvalues -- 1.44574 1.44956 1.45939 1.46109 1.47103 Beta virt. eigenvalues -- 1.47854 1.48499 1.50174 1.51039 1.51345 Beta virt. eigenvalues -- 1.51648 1.52645 1.53323 1.54039 1.54386 Beta virt. eigenvalues -- 1.55798 1.56402 1.56887 1.57588 1.57987 Beta virt. eigenvalues -- 1.58393 1.58764 1.59529 1.60128 1.61149 Beta virt. eigenvalues -- 1.61852 1.62473 1.63240 1.63654 1.64059 Beta virt. eigenvalues -- 1.64862 1.65189 1.66047 1.66386 1.66529 Beta virt. eigenvalues -- 1.67214 1.68279 1.68860 1.69826 1.70316 Beta virt. eigenvalues -- 1.71028 1.72108 1.72165 1.73932 1.74400 Beta virt. eigenvalues -- 1.74853 1.75230 1.76089 1.76785 1.77638 Beta virt. eigenvalues -- 1.78122 1.78649 1.79271 1.80054 1.81063 Beta virt. eigenvalues -- 1.81851 1.82297 1.83088 1.83272 1.84033 Beta virt. eigenvalues -- 1.85172 1.86192 1.86525 1.88364 1.88944 Beta virt. eigenvalues -- 1.89284 1.89816 1.91283 1.92930 1.93190 Beta virt. eigenvalues -- 1.93756 1.94046 1.96430 1.96654 1.97908 Beta virt. eigenvalues -- 1.98858 1.99542 2.00534 2.01124 2.01890 Beta virt. eigenvalues -- 2.03153 2.04338 2.04598 2.05215 2.05740 Beta virt. eigenvalues -- 2.06517 2.07281 2.07642 2.09070 2.09835 Beta virt. eigenvalues -- 2.11036 2.11928 2.13401 2.14157 2.14551 Beta virt. eigenvalues -- 2.15041 2.15862 2.17378 2.18230 2.18556 Beta virt. eigenvalues -- 2.19116 2.20352 2.21100 2.21804 2.23515 Beta virt. eigenvalues -- 2.24605 2.25062 2.25518 2.26879 2.27197 Beta virt. eigenvalues -- 2.28130 2.28856 2.30897 2.31365 2.32508 Beta virt. eigenvalues -- 2.33740 2.34248 2.34584 2.35946 2.36327 Beta virt. eigenvalues -- 2.38301 2.38711 2.39199 2.40814 2.41719 Beta virt. eigenvalues -- 2.43387 2.44552 2.45640 2.47193 2.47702 Beta virt. eigenvalues -- 2.50118 2.51196 2.51657 2.53381 2.54045 Beta virt. eigenvalues -- 2.55425 2.55766 2.57874 2.60674 2.62516 Beta virt. eigenvalues -- 2.63610 2.64097 2.66769 2.67138 2.68616 Beta virt. eigenvalues -- 2.69406 2.70494 2.71395 2.73420 2.75139 Beta virt. eigenvalues -- 2.76251 2.77148 2.79073 2.80666 2.83879 Beta virt. eigenvalues -- 2.85919 2.86369 2.87865 2.91039 2.93240 Beta virt. eigenvalues -- 2.94662 2.95946 2.96475 3.00505 3.00842 Beta virt. eigenvalues -- 3.02448 3.03570 3.06122 3.06777 3.10881 Beta virt. eigenvalues -- 3.13609 3.15663 3.17225 3.19801 3.21373 Beta virt. eigenvalues -- 3.24017 3.25561 3.26185 3.28275 3.30585 Beta virt. eigenvalues -- 3.31668 3.33415 3.34420 3.34883 3.35945 Beta virt. eigenvalues -- 3.37091 3.38406 3.39993 3.40904 3.41284 Beta virt. eigenvalues -- 3.43897 3.45491 3.46398 3.46946 3.48099 Beta virt. eigenvalues -- 3.49339 3.49723 3.51719 3.52634 3.53029 Beta virt. eigenvalues -- 3.53416 3.55502 3.56893 3.57859 3.58989 Beta virt. eigenvalues -- 3.59644 3.60414 3.61034 3.61599 3.62466 Beta virt. eigenvalues -- 3.65342 3.65477 3.66851 3.67261 3.67979 Beta virt. eigenvalues -- 3.69063 3.69645 3.71254 3.72287 3.72985 Beta virt. eigenvalues -- 3.73762 3.74905 3.75773 3.76502 3.77479 Beta virt. eigenvalues -- 3.79082 3.79856 3.81808 3.82243 3.84270 Beta virt. eigenvalues -- 3.85107 3.85986 3.88549 3.88869 3.89992 Beta virt. eigenvalues -- 3.91572 3.92457 3.93463 3.94035 3.95075 Beta virt. eigenvalues -- 3.96259 3.97109 3.98524 3.99827 4.01214 Beta virt. eigenvalues -- 4.01764 4.02130 4.03568 4.04930 4.05416 Beta virt. eigenvalues -- 4.05958 4.07899 4.08891 4.09691 4.10664 Beta virt. eigenvalues -- 4.13101 4.14576 4.15390 4.15763 4.16582 Beta virt. eigenvalues -- 4.18142 4.18965 4.20536 4.20979 4.22090 Beta virt. eigenvalues -- 4.23516 4.24639 4.25547 4.27058 4.27718 Beta virt. eigenvalues -- 4.29469 4.32255 4.32629 4.33964 4.35650 Beta virt. eigenvalues -- 4.37328 4.38024 4.41449 4.42197 4.43370 Beta virt. eigenvalues -- 4.45726 4.46845 4.48271 4.49726 4.50160 Beta virt. eigenvalues -- 4.50530 4.52638 4.52903 4.54901 4.55066 Beta virt. eigenvalues -- 4.56468 4.58069 4.59569 4.60927 4.62191 Beta virt. eigenvalues -- 4.62705 4.63386 4.65061 4.65864 4.66578 Beta virt. eigenvalues -- 4.67637 4.68504 4.69566 4.71216 4.72759 Beta virt. eigenvalues -- 4.73563 4.75427 4.76280 4.79826 4.81030 Beta virt. eigenvalues -- 4.81555 4.84112 4.84663 4.84929 4.87594 Beta virt. eigenvalues -- 4.89629 4.90918 4.91297 4.93379 4.96218 Beta virt. eigenvalues -- 4.96708 4.99672 5.00040 5.01177 5.02181 Beta virt. eigenvalues -- 5.03592 5.04295 5.06228 5.08377 5.09983 Beta virt. eigenvalues -- 5.10858 5.11892 5.12473 5.13639 5.16041 Beta virt. eigenvalues -- 5.16221 5.17164 5.18996 5.19944 5.22596 Beta virt. eigenvalues -- 5.24356 5.24803 5.26131 5.27235 5.27610 Beta virt. eigenvalues -- 5.29105 5.30406 5.31471 5.33461 5.34302 Beta virt. eigenvalues -- 5.35683 5.38148 5.39387 5.43944 5.44573 Beta virt. eigenvalues -- 5.46607 5.48801 5.49355 5.51154 5.51749 Beta virt. eigenvalues -- 5.53546 5.57712 5.58431 5.61077 5.62100 Beta virt. eigenvalues -- 5.65555 5.66739 5.73637 5.75797 5.79662 Beta virt. eigenvalues -- 5.81271 5.83154 5.85523 5.87039 5.87438 Beta virt. eigenvalues -- 5.90660 5.92289 5.94425 5.94581 5.98136 Beta virt. eigenvalues -- 5.99398 6.02038 6.05120 6.05583 6.08881 Beta virt. eigenvalues -- 6.10993 6.12647 6.18615 6.26423 6.30337 Beta virt. eigenvalues -- 6.31771 6.32755 6.34556 6.35822 6.38940 Beta virt. eigenvalues -- 6.44727 6.46698 6.50518 6.54685 6.56461 Beta virt. eigenvalues -- 6.57487 6.59480 6.60065 6.64632 6.66139 Beta virt. eigenvalues -- 6.66885 6.68508 6.69343 6.72155 6.72822 Beta virt. eigenvalues -- 6.73760 6.75699 6.78951 6.81536 6.83874 Beta virt. eigenvalues -- 6.88087 6.89436 6.90257 6.91342 6.93949 Beta virt. eigenvalues -- 6.98458 7.01869 7.03918 7.06612 7.08034 Beta virt. eigenvalues -- 7.12592 7.17801 7.19276 7.19988 7.23927 Beta virt. eigenvalues -- 7.27084 7.34168 7.36144 7.41857 7.46915 Beta virt. eigenvalues -- 7.52202 7.54478 7.70916 7.81790 7.87895 Beta virt. eigenvalues -- 7.99399 8.12304 8.33115 8.38216 13.57728 Beta virt. eigenvalues -- 14.92475 15.42310 15.74103 17.39160 17.56818 Beta virt. eigenvalues -- 17.79047 17.93333 18.37910 19.69147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414694 0.380351 -0.030580 -0.025097 0.037692 -0.083661 2 C 0.380351 6.758323 0.320103 0.527255 -0.702539 -0.031216 3 H -0.030580 0.320103 0.393983 -0.010277 -0.061431 0.035025 4 H -0.025097 0.527255 -0.010277 0.502838 -0.148846 0.037994 5 C 0.037692 -0.702539 -0.061431 -0.148846 7.648686 -0.646108 6 C -0.083661 -0.031216 0.035025 0.037994 -0.646108 6.709990 7 H -0.024831 -0.036243 0.007326 -0.001929 -0.238549 0.506152 8 H -0.004969 -0.010501 0.009512 0.003742 0.004909 0.189047 9 C 0.005794 0.007184 -0.018730 -0.002070 -0.125565 -0.101989 10 H 0.000119 -0.013821 -0.003454 0.005735 0.047652 -0.107295 11 C 0.002074 -0.005732 0.000256 -0.002130 -0.014236 0.045066 12 H 0.000487 0.002835 0.000311 -0.000130 -0.011568 -0.007144 13 H 0.001015 -0.000054 -0.001218 -0.000221 0.015888 -0.020589 14 H 0.000050 0.002767 0.000196 -0.000003 -0.010326 0.002810 15 C 0.029744 0.033707 -0.018554 -0.051437 -0.575841 -0.191265 16 H -0.002350 -0.010728 0.007158 -0.001570 0.025247 -0.005003 17 H 0.002634 0.017304 -0.002207 -0.002984 -0.083210 -0.045923 18 H 0.002958 -0.019695 -0.005442 -0.012533 -0.121045 -0.012670 19 O 0.011803 0.001968 0.000318 0.019091 -0.536136 0.180241 20 O -0.005282 0.010366 0.000274 -0.002113 -0.084442 0.007801 21 O -0.002061 0.013905 0.010237 0.000415 -0.077678 0.057662 22 O -0.000899 -0.004910 0.004439 0.000819 -0.007832 -0.011016 23 H 0.000007 -0.000285 -0.000395 -0.000021 0.004315 0.001209 7 8 9 10 11 12 1 H -0.024831 -0.004969 0.005794 0.000119 0.002074 0.000487 2 C -0.036243 -0.010501 0.007184 -0.013821 -0.005732 0.002835 3 H 0.007326 0.009512 -0.018730 -0.003454 0.000256 0.000311 4 H -0.001929 0.003742 -0.002070 0.005735 -0.002130 -0.000130 5 C -0.238549 0.004909 -0.125565 0.047652 -0.014236 -0.011568 6 C 0.506152 0.189047 -0.101989 -0.107295 0.045066 -0.007144 7 H 0.533446 -0.016472 -0.024690 -0.021805 0.006155 -0.007798 8 H -0.016472 0.731466 -0.070301 0.054899 -0.056921 -0.016210 9 C -0.024690 -0.070301 5.666212 0.437434 -0.325192 0.006418 10 H -0.021805 0.054899 0.437434 0.597798 -0.107714 -0.012863 11 C 0.006155 -0.056921 -0.325192 -0.107714 6.343953 0.426449 12 H -0.007798 -0.016210 0.006418 -0.012863 0.426449 0.369218 13 H -0.007678 -0.028306 -0.005898 -0.008950 0.370884 0.003420 14 H 0.000843 -0.009228 -0.042222 -0.018872 0.441458 0.012167 15 C 0.007233 -0.075799 -0.021239 -0.005242 0.002421 0.000770 16 H 0.004329 0.014318 -0.002397 0.004106 -0.001621 -0.000441 17 H -0.001399 -0.022569 0.001497 -0.001421 0.000316 0.000122 18 H -0.001327 -0.011426 0.000401 -0.001601 0.001185 0.000098 19 O 0.030559 0.014030 0.011108 0.003195 -0.002775 0.000380 20 O 0.002039 -0.053561 0.003125 -0.003000 0.000109 0.001198 21 O 0.007566 -0.036223 -0.083737 -0.039278 0.083137 -0.001646 22 O 0.000071 -0.006419 -0.012920 -0.023729 -0.031074 -0.001614 23 H 0.000638 -0.000801 -0.036568 0.004232 0.018710 -0.001343 13 14 15 16 17 18 1 H 0.001015 0.000050 0.029744 -0.002350 0.002634 0.002958 2 C -0.000054 0.002767 0.033707 -0.010728 0.017304 -0.019695 3 H -0.001218 0.000196 -0.018554 0.007158 -0.002207 -0.005442 4 H -0.000221 -0.000003 -0.051437 -0.001570 -0.002984 -0.012533 5 C 0.015888 -0.010326 -0.575841 0.025247 -0.083210 -0.121045 6 C -0.020589 0.002810 -0.191265 -0.005003 -0.045923 -0.012670 7 H -0.007678 0.000843 0.007233 0.004329 -0.001399 -0.001327 8 H -0.028306 -0.009228 -0.075799 0.014318 -0.022569 -0.011426 9 C -0.005898 -0.042222 -0.021239 -0.002397 0.001497 0.000401 10 H -0.008950 -0.018872 -0.005242 0.004106 -0.001421 -0.001601 11 C 0.370884 0.441458 0.002421 -0.001621 0.000316 0.001185 12 H 0.003420 0.012167 0.000770 -0.000441 0.000122 0.000098 13 H 0.425329 -0.022397 0.000289 -0.000333 0.000019 0.000126 14 H -0.022397 0.383157 -0.000217 -0.000325 0.000243 0.000059 15 C 0.000289 -0.000217 6.874681 0.255185 0.457632 0.546581 16 H -0.000333 -0.000325 0.255185 0.356195 -0.019923 -0.028673 17 H 0.000019 0.000243 0.457632 -0.019923 0.370002 0.022643 18 H 0.000126 0.000059 0.546581 -0.028673 0.022643 0.423379 19 O -0.000315 -0.000269 0.076998 -0.000599 0.003632 0.018054 20 O 0.000349 0.000382 0.031737 -0.003602 0.010025 0.005072 21 O 0.021083 -0.008485 0.029213 -0.001560 0.003663 0.000850 22 O 0.002256 -0.009969 0.004080 0.001807 0.000293 0.000483 23 H 0.001252 0.005529 0.001063 0.000579 0.000048 0.000062 19 20 21 22 23 1 H 0.011803 -0.005282 -0.002061 -0.000899 0.000007 2 C 0.001968 0.010366 0.013905 -0.004910 -0.000285 3 H 0.000318 0.000274 0.010237 0.004439 -0.000395 4 H 0.019091 -0.002113 0.000415 0.000819 -0.000021 5 C -0.536136 -0.084442 -0.077678 -0.007832 0.004315 6 C 0.180241 0.007801 0.057662 -0.011016 0.001209 7 H 0.030559 0.002039 0.007566 0.000071 0.000638 8 H 0.014030 -0.053561 -0.036223 -0.006419 -0.000801 9 C 0.011108 0.003125 -0.083737 -0.012920 -0.036568 10 H 0.003195 -0.003000 -0.039278 -0.023729 0.004232 11 C -0.002775 0.000109 0.083137 -0.031074 0.018710 12 H 0.000380 0.001198 -0.001646 -0.001614 -0.001343 13 H -0.000315 0.000349 0.021083 0.002256 0.001252 14 H -0.000269 0.000382 -0.008485 -0.009969 0.005529 15 C 0.076998 0.031737 0.029213 0.004080 0.001063 16 H -0.000599 -0.003602 -0.001560 0.001807 0.000579 17 H 0.003632 0.010025 0.003663 0.000293 0.000048 18 H 0.018054 0.005072 0.000850 0.000483 0.000062 19 O 8.734707 -0.246201 0.007256 0.000143 -0.000082 20 O -0.246201 8.731702 0.002728 -0.000017 0.000007 21 O 0.007256 0.002728 8.650456 -0.195083 0.053577 22 O 0.000143 -0.000017 -0.195083 8.477519 0.168980 23 H -0.000082 0.000007 0.053577 0.168980 0.592166 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000161 0.002117 0.004114 -0.002654 -0.003181 -0.003588 2 C 0.002117 0.003253 -0.004083 -0.001497 0.018471 -0.004726 3 H 0.004114 -0.004083 -0.003876 0.000349 0.004967 -0.003115 4 H -0.002654 -0.001497 0.000349 0.001276 -0.001292 0.001883 5 C -0.003181 0.018471 0.004967 -0.001292 -0.091292 0.046537 6 C -0.003588 -0.004726 -0.003115 0.001883 0.046537 0.071161 7 H 0.003218 -0.007941 -0.000905 -0.000469 0.005878 -0.033713 8 H 0.000937 -0.003679 -0.000163 -0.000375 -0.012507 -0.072567 9 C -0.001115 -0.004371 -0.000238 0.000000 -0.023016 0.008166 10 H 0.000389 -0.001402 0.000907 -0.000176 -0.004543 -0.001941 11 C -0.000213 0.000896 0.000030 0.000002 0.000651 0.002402 12 H -0.000034 -0.000081 -0.000067 0.000006 0.002110 0.000730 13 H -0.000004 0.000184 0.000051 -0.000002 0.000040 0.001714 14 H 0.000017 0.000050 -0.000028 -0.000017 0.000181 -0.001227 15 C -0.000520 0.005911 0.001591 0.001762 0.018105 0.014544 16 H 0.000493 -0.008011 -0.001321 -0.001074 0.006058 -0.011438 17 H 0.000015 0.004127 0.000466 0.000371 0.002591 0.006867 18 H -0.000443 0.007086 0.000837 0.000994 -0.009482 0.003007 19 O 0.000321 0.006713 0.001143 0.000825 -0.008690 -0.030126 20 O -0.000192 -0.001522 -0.000198 0.000252 0.039551 0.014597 21 O 0.000122 -0.001116 -0.000460 0.000078 0.003523 -0.001515 22 O 0.000026 0.000170 0.000009 -0.000004 0.000058 0.000856 23 H 0.000007 0.000025 0.000017 -0.000003 -0.000138 0.000174 7 8 9 10 11 12 1 H 0.003218 0.000937 -0.001115 0.000389 -0.000213 -0.000034 2 C -0.007941 -0.003679 -0.004371 -0.001402 0.000896 -0.000081 3 H -0.000905 -0.000163 -0.000238 0.000907 0.000030 -0.000067 4 H -0.000469 -0.000375 0.000000 -0.000176 0.000002 0.000006 5 C 0.005878 -0.012507 -0.023016 -0.004543 0.000651 0.002110 6 C -0.033713 -0.072567 0.008166 -0.001941 0.002402 0.000730 7 H 0.009411 0.022414 0.002804 0.006858 -0.004352 -0.002752 8 H 0.022414 0.075508 -0.002087 0.006815 -0.009278 -0.002520 9 C 0.002804 -0.002087 0.023091 -0.006655 0.004297 -0.000091 10 H 0.006858 0.006815 -0.006655 0.006423 -0.003590 -0.000675 11 C -0.004352 -0.009278 0.004297 -0.003590 0.005934 0.001272 12 H -0.002752 -0.002520 -0.000091 -0.000675 0.001272 0.000944 13 H 0.000047 -0.000472 -0.000945 -0.000081 -0.000137 0.000104 14 H -0.001985 -0.003101 -0.000833 -0.002440 0.001816 0.001143 15 C 0.004204 0.000690 -0.003267 -0.001904 0.000101 0.000064 16 H 0.001377 0.006914 0.003790 0.001804 -0.000637 -0.000119 17 H -0.001032 -0.005128 -0.002955 -0.000804 0.000424 0.000120 18 H -0.000632 -0.003204 -0.001706 -0.000713 0.000188 0.000045 19 O 0.009740 0.016925 0.004947 0.001944 -0.000850 -0.000655 20 O -0.014122 -0.016516 -0.002242 -0.000348 0.000896 0.000309 21 O -0.001208 -0.001539 0.001797 0.001099 -0.000328 -0.000147 22 O -0.000268 -0.000891 -0.000352 -0.000725 0.000514 0.000151 23 H -0.000007 -0.000063 -0.000064 -0.000121 0.000112 0.000018 13 14 15 16 17 18 1 H -0.000004 0.000017 -0.000520 0.000493 0.000015 -0.000443 2 C 0.000184 0.000050 0.005911 -0.008011 0.004127 0.007086 3 H 0.000051 -0.000028 0.001591 -0.001321 0.000466 0.000837 4 H -0.000002 -0.000017 0.001762 -0.001074 0.000371 0.000994 5 C 0.000040 0.000181 0.018105 0.006058 0.002591 -0.009482 6 C 0.001714 -0.001227 0.014544 -0.011438 0.006867 0.003007 7 H 0.000047 -0.001985 0.004204 0.001377 -0.001032 -0.000632 8 H -0.000472 -0.003101 0.000690 0.006914 -0.005128 -0.003204 9 C -0.000945 -0.000833 -0.003267 0.003790 -0.002955 -0.001706 10 H -0.000081 -0.002440 -0.001904 0.001804 -0.000804 -0.000713 11 C -0.000137 0.001816 0.000101 -0.000637 0.000424 0.000188 12 H 0.000104 0.001143 0.000064 -0.000119 0.000120 0.000045 13 H 0.000071 -0.000691 -0.000145 -0.000036 0.000033 0.000011 14 H -0.000691 0.007151 -0.000063 -0.000097 0.000089 0.000022 15 C -0.000145 -0.000063 -0.019551 0.006807 -0.007386 -0.003738 16 H -0.000036 -0.000097 0.006807 0.009705 -0.003619 -0.010288 17 H 0.000033 0.000089 -0.007386 -0.003619 -0.000027 0.005520 18 H 0.000011 0.000022 -0.003738 -0.010288 0.005520 0.011814 19 O -0.000050 -0.000187 -0.013139 -0.003255 0.002250 0.008400 20 O 0.000134 0.000108 -0.007010 0.003584 -0.006270 -0.008891 21 O 0.000148 -0.000985 0.000620 -0.000424 0.000283 0.000304 22 O -0.000004 0.000722 0.000107 -0.000323 0.000134 0.000085 23 H -0.000012 0.000116 -0.000032 0.000010 -0.000011 -0.000007 19 20 21 22 23 1 H 0.000321 -0.000192 0.000122 0.000026 0.000007 2 C 0.006713 -0.001522 -0.001116 0.000170 0.000025 3 H 0.001143 -0.000198 -0.000460 0.000009 0.000017 4 H 0.000825 0.000252 0.000078 -0.000004 -0.000003 5 C -0.008690 0.039551 0.003523 0.000058 -0.000138 6 C -0.030126 0.014597 -0.001515 0.000856 0.000174 7 H 0.009740 -0.014122 -0.001208 -0.000268 -0.000007 8 H 0.016925 -0.016516 -0.001539 -0.000891 -0.000063 9 C 0.004947 -0.002242 0.001797 -0.000352 -0.000064 10 H 0.001944 -0.000348 0.001099 -0.000725 -0.000121 11 C -0.000850 0.000896 -0.000328 0.000514 0.000112 12 H -0.000655 0.000309 -0.000147 0.000151 0.000018 13 H -0.000050 0.000134 0.000148 -0.000004 -0.000012 14 H -0.000187 0.000108 -0.000985 0.000722 0.000116 15 C -0.013139 -0.007010 0.000620 0.000107 -0.000032 16 H -0.003255 0.003584 -0.000424 -0.000323 0.000010 17 H 0.002250 -0.006270 0.000283 0.000134 -0.000011 18 H 0.008400 -0.008891 0.000304 0.000085 -0.000007 19 O 0.463265 -0.165881 -0.000642 -0.000040 0.000006 20 O -0.165881 0.872931 -0.000039 0.000025 -0.000002 21 O -0.000642 -0.000039 0.001087 -0.000767 -0.000159 22 O -0.000040 0.000025 -0.000767 0.000353 0.000131 23 H 0.000006 -0.000002 -0.000159 0.000131 -0.000001 Mulliken charges and spin densities: 1 2 1 H 0.290308 -0.000333 2 C -1.240345 0.010574 3 H 0.363147 0.000027 4 H 0.163470 0.000236 5 C 1.660963 -0.005421 6 C -0.509119 0.008684 7 H 0.276365 -0.003434 8 H 0.397782 -0.003886 9 C 0.734346 -0.001044 10 H 0.213873 0.000122 11 C -1.194778 0.000151 12 H 0.236885 -0.000125 13 H 0.254047 -0.000043 14 H 0.272654 -0.000239 15 C -1.411740 -0.002248 16 H 0.410202 -0.000099 17 H 0.289562 -0.003943 18 H 0.192463 -0.000791 19 O -0.327104 0.292963 20 O -0.408697 0.709152 21 O -0.495996 -0.000267 22 O -0.355407 -0.000034 23 H 0.187121 -0.000002 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.423420 0.010503 5 C 1.660963 -0.005421 6 C 0.165028 0.001365 9 C 0.948219 -0.000923 11 C -0.431192 -0.000256 15 C -0.519514 -0.007081 19 O -0.327104 0.292963 20 O -0.408697 0.709152 21 O -0.495996 -0.000267 22 O -0.168286 -0.000036 Electronic spatial extent (au): = 1798.2608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0101 Y= -0.1426 Z= 0.5198 Tot= 3.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4842 YY= -61.5517 ZZ= -59.4874 XY= 6.5968 XZ= -4.7208 YZ= 1.4590 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3098 YY= 0.6228 ZZ= 2.6870 XY= 6.5968 XZ= -4.7208 YZ= 1.4590 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.7434 YYY= 0.2889 ZZZ= -4.6133 XYY= -0.7813 XXY= -14.1151 XXZ= -14.1070 XZZ= 5.1137 YZZ= -1.3393 YYZ= 0.0016 XYZ= 2.1799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1382.6959 YYYY= -502.5135 ZZZZ= -297.4602 XXXY= -5.3923 XXXZ= -81.0595 YYYX= -18.0836 YYYZ= 2.8098 ZZZX= -8.3169 ZZZY= 1.1274 XXYY= -331.2288 XXZZ= -273.6823 YYZZ= -129.4666 XXYZ= 21.6851 YYXZ= -8.2543 ZZXY= -11.5259 N-N= 5.942485174388D+02 E-N=-2.446226095943D+03 KE= 5.337114955491D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.28107 -0.10029 -0.09376 2 C(13) -0.00104 -1.16797 -0.41676 -0.38959 3 H(1) -0.00049 -2.19761 -0.78416 -0.73304 4 H(1) -0.00012 -0.52165 -0.18614 -0.17400 5 C(13) -0.00885 -9.94713 -3.54938 -3.31801 6 C(13) 0.00253 2.84712 1.01592 0.94970 7 H(1) -0.00029 -1.28595 -0.45886 -0.42895 8 H(1) 0.00014 0.62690 0.22369 0.20911 9 C(13) -0.00089 -1.00248 -0.35771 -0.33439 10 H(1) 0.00016 0.73247 0.26136 0.24433 11 C(13) 0.00060 0.67991 0.24261 0.22679 12 H(1) -0.00001 -0.03198 -0.01141 -0.01067 13 H(1) -0.00001 -0.03570 -0.01274 -0.01191 14 H(1) 0.00004 0.19227 0.06861 0.06414 15 C(13) 0.00236 2.65704 0.94810 0.88629 16 H(1) -0.00038 -1.70462 -0.60825 -0.56860 17 H(1) -0.00012 -0.54838 -0.19568 -0.18292 18 H(1) -0.00022 -0.99411 -0.35472 -0.33160 19 O(17) 0.03987 -24.16773 -8.62365 -8.06149 20 O(17) 0.03871 -23.46407 -8.37256 -7.82677 21 O(17) -0.00014 0.08335 0.02974 0.02780 22 O(17) -0.00008 0.05103 0.01821 0.01702 23 H(1) 0.00000 -0.00180 -0.00064 -0.00060 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000768 -0.002830 0.003599 2 Atom 0.000280 0.000699 -0.000979 3 Atom 0.000608 0.000326 -0.000934 4 Atom -0.003840 0.003279 0.000561 5 Atom 0.006695 -0.000949 -0.005745 6 Atom 0.013265 -0.003955 -0.009310 7 Atom 0.008442 -0.004102 -0.004340 8 Atom 0.012120 -0.007195 -0.004925 9 Atom 0.003257 -0.001720 -0.001537 10 Atom 0.002408 -0.001448 -0.000959 11 Atom 0.002281 -0.000888 -0.001393 12 Atom 0.001558 -0.000698 -0.000860 13 Atom 0.001954 -0.000888 -0.001066 14 Atom 0.001287 -0.000637 -0.000650 15 Atom -0.007502 -0.000037 0.007539 16 Atom 0.001535 0.000890 -0.002425 17 Atom -0.001230 0.001759 -0.000529 18 Atom -0.004346 0.008899 -0.004553 19 Atom -0.299355 0.787658 -0.488302 20 Atom -0.619420 1.449852 -0.830433 21 Atom 0.002467 -0.001082 -0.001385 22 Atom 0.001032 -0.000553 -0.000479 23 Atom 0.000919 -0.000402 -0.000517 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002076 0.005236 -0.003203 2 Atom -0.004336 0.005048 -0.004287 3 Atom -0.002684 0.002180 -0.001885 4 Atom -0.002642 0.002302 -0.006353 5 Atom -0.008045 0.002587 -0.001160 6 Atom 0.008608 -0.003793 -0.006913 7 Atom 0.005925 0.006121 0.002060 8 Atom 0.001579 -0.003440 -0.001083 9 Atom -0.000012 0.000219 -0.000084 10 Atom -0.000730 0.001604 -0.000297 11 Atom 0.001111 0.000427 0.000090 12 Atom 0.000975 0.000773 0.000309 13 Atom 0.000866 -0.000256 -0.000149 14 Atom 0.000183 0.000254 0.000012 15 Atom -0.008938 -0.003988 0.011439 16 Atom -0.004618 -0.001014 0.001268 17 Atom -0.008631 -0.006285 0.006588 18 Atom -0.003020 -0.000638 0.003077 19 Atom 0.849743 0.410748 0.793548 20 Atom 1.612033 0.764917 1.439097 21 Atom -0.001412 -0.000168 0.000118 22 Atom -0.000325 0.000065 0.000012 23 Atom -0.000401 -0.000118 0.000041 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -2.280 -0.813 -0.760 0.7382 -0.2899 -0.6091 1 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 0.4248 0.9012 0.0859 Bcc 0.0084 4.475 1.597 1.493 0.5240 -0.3221 0.7885 Baa -0.0055 -0.736 -0.263 -0.245 -0.5946 0.1328 0.7930 2 C(13) Bbb -0.0037 -0.490 -0.175 -0.163 0.5369 0.7997 0.2686 Bcc 0.0091 1.226 0.437 0.409 0.5985 -0.5855 0.5469 Baa -0.0025 -1.321 -0.471 -0.441 -0.5908 -0.0235 0.8065 3 H(1) Bbb -0.0022 -1.156 -0.412 -0.386 0.4772 0.7958 0.3727 Bcc 0.0046 2.477 0.884 0.826 0.6506 -0.6050 0.4589 Baa -0.0048 -2.577 -0.920 -0.860 0.8687 -0.0974 -0.4856 4 H(1) Bbb -0.0045 -2.410 -0.860 -0.804 0.4236 0.6542 0.6266 Bcc 0.0093 4.987 1.780 1.664 -0.2567 0.7500 -0.6096 Baa -0.0065 -0.874 -0.312 -0.292 -0.4397 -0.4773 0.7608 5 C(13) Bbb -0.0057 -0.766 -0.273 -0.255 0.3257 0.7047 0.6303 Bcc 0.0122 1.640 0.585 0.547 0.8370 -0.5250 0.1544 Baa -0.0142 -1.903 -0.679 -0.635 -0.0795 0.6032 0.7936 6 C(13) Bbb -0.0041 -0.546 -0.195 -0.182 -0.4628 0.6828 -0.5653 Bcc 0.0183 2.449 0.874 0.817 0.8829 0.4123 -0.2249 Baa -0.0069 -3.701 -1.321 -1.235 -0.4705 0.4193 0.7764 7 H(1) Bbb -0.0062 -3.327 -1.187 -1.110 -0.1199 0.8414 -0.5270 Bcc 0.0132 7.028 2.508 2.344 0.8742 0.3410 0.3456 Baa -0.0076 -4.072 -1.453 -1.358 -0.0123 0.9336 0.3580 8 H(1) Bbb -0.0053 -2.833 -1.011 -0.945 0.2118 -0.3475 0.9135 Bcc 0.0129 6.905 2.464 2.303 0.9772 0.0870 -0.1935 Baa -0.0018 -0.235 -0.084 -0.078 -0.0140 0.9275 0.3734 9 C(13) Bbb -0.0015 -0.203 -0.072 -0.068 -0.0435 -0.3737 0.9265 Bcc 0.0033 0.438 0.156 0.146 0.9990 -0.0032 0.0455 Baa -0.0016 -0.855 -0.305 -0.285 -0.3268 0.2229 0.9184 10 H(1) Bbb -0.0016 -0.844 -0.301 -0.281 0.2358 0.9603 -0.1492 Bcc 0.0032 1.699 0.606 0.567 0.9152 -0.1678 0.3664 Baa -0.0014 -0.194 -0.069 -0.065 -0.1593 0.1597 0.9742 11 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.2736 0.9410 -0.1990 Bcc 0.0027 0.359 0.128 0.120 0.9486 0.2982 0.1062 Baa -0.0011 -0.586 -0.209 -0.196 -0.0677 -0.4998 0.8635 12 H(1) Bbb -0.0011 -0.561 -0.200 -0.187 -0.4250 0.7975 0.4283 Bcc 0.0022 1.148 0.410 0.383 0.9027 0.3380 0.2664 Baa -0.0012 -0.634 -0.226 -0.211 -0.1648 0.7774 0.6070 13 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 0.2322 -0.5675 0.7899 Bcc 0.0022 1.185 0.423 0.395 0.9586 0.2711 -0.0870 Baa -0.0007 -0.367 -0.131 -0.122 -0.1509 0.3381 0.9289 14 H(1) Bbb -0.0007 -0.347 -0.124 -0.116 -0.0427 0.9366 -0.3479 Bcc 0.0013 0.713 0.255 0.238 0.9876 0.0922 0.1269 Baa -0.0141 -1.889 -0.674 -0.630 0.7447 0.6368 -0.1996 15 C(13) Bbb -0.0046 -0.612 -0.219 -0.204 0.5871 -0.4829 0.6498 Bcc 0.0186 2.501 0.892 0.834 -0.3174 0.6011 0.7334 Baa -0.0035 -1.861 -0.664 -0.621 0.6164 0.7334 -0.2867 16 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 0.3284 0.0915 0.9401 Bcc 0.0061 3.278 1.170 1.093 0.7157 -0.6737 -0.1844 Baa -0.0086 -4.583 -1.635 -1.529 0.8066 0.5677 0.1649 17 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 0.1870 -0.5097 0.8398 Bcc 0.0145 7.746 2.764 2.584 -0.5608 0.6465 0.5173 Baa -0.0052 -2.788 -0.995 -0.930 -0.0838 -0.2292 0.9698 18 H(1) Bbb -0.0050 -2.667 -0.952 -0.889 0.9747 0.1836 0.1276 Bcc 0.0102 5.454 1.946 1.819 -0.2072 0.9559 0.2080 Baa -0.8686 62.852 22.427 20.965 -0.0246 -0.4217 0.9064 19 O(17) Bbb -0.7610 55.069 19.650 18.369 0.8979 -0.4079 -0.1654 Bcc 1.6297 -117.921 -42.077 -39.334 0.4395 0.8098 0.3887 Baa -1.5302 110.721 39.508 36.932 0.2792 -0.5358 0.7968 20 O(17) Bbb -1.4902 107.832 38.477 35.969 0.8534 -0.2419 -0.4617 Bcc 3.0204 -218.553 -77.985 -72.901 0.4402 0.8089 0.3897 Baa -0.0016 0.115 0.041 0.038 0.3060 0.9122 -0.2726 21 O(17) Bbb -0.0014 0.100 0.036 0.033 0.1314 0.2431 0.9611 Bcc 0.0030 -0.215 -0.077 -0.072 0.9429 -0.3299 -0.0454 Baa -0.0006 0.045 0.016 0.015 0.1966 0.9651 -0.1732 22 O(17) Bbb -0.0005 0.035 0.012 0.012 -0.0040 0.1774 0.9841 Bcc 0.0011 -0.079 -0.028 -0.027 0.9805 -0.1928 0.0387 Baa -0.0005 -0.283 -0.101 -0.094 -0.0482 -0.4384 0.8975 23 H(1) Bbb -0.0005 -0.273 -0.097 -0.091 0.2767 0.8575 0.4337 Bcc 0.0010 0.555 0.198 0.185 0.9597 -0.2693 -0.0800 --------------------------------------------------------------------------------- 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 0.000090031 -0.001936480 -0.003354357 2 6 0.000250254 0.000425282 -0.000917192 3 1 -0.002592823 0.002325443 -0.000795557 4 1 0.002902303 0.002317490 -0.001186412 5 6 -0.004774108 0.002815060 -0.000117551 6 6 0.000835521 -0.000655584 0.000902114 7 1 0.000844724 -0.002922406 -0.002014778 8 1 0.000304755 -0.001603236 0.002879831 9 6 0.000203532 -0.003385620 -0.004115554 10 1 -0.000572485 0.001438346 -0.002579757 11 6 -0.000704356 -0.000564571 0.000056834 12 1 0.000588769 -0.003133693 -0.002645652 13 1 -0.000144870 -0.002070618 0.003400370 14 1 -0.003779102 0.000408260 -0.000655260 15 6 0.000155491 0.000762845 0.001022686 16 1 -0.002874136 0.002009155 0.000798736 17 1 0.000831838 -0.001133537 0.003469345 18 1 0.002754143 0.002835344 -0.000021914 19 8 0.002374763 0.006601068 -0.016329176 20 8 0.006683199 -0.011605013 0.016713164 21 8 0.012120539 -0.000331585 0.010134071 22 8 -0.008490361 0.008667000 -0.014028374 23 1 -0.007007623 -0.001262949 0.009384383 ------------------------------------------------------------------- Cartesian Forces: Max 0.016713164 RMS 0.005019475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021350626 RMS 0.003741358 Search for a local minimum. Step number 1 out of a maximum of 123 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 0.00271 0.00305 0.00396 0.00417 Eigenvalues --- 0.00417 0.00507 0.01166 0.03032 0.03448 Eigenvalues --- 0.04250 0.04701 0.04874 0.05545 0.05581 Eigenvalues --- 0.05670 0.05678 0.05727 0.05749 0.06270 Eigenvalues --- 0.07197 0.07410 0.09054 0.12735 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16436 Eigenvalues --- 0.16536 0.16950 0.19649 0.22020 0.25000 Eigenvalues --- 0.25000 0.28236 0.28978 0.29614 0.29758 Eigenvalues --- 0.29762 0.31612 0.33993 0.33999 0.34064 Eigenvalues --- 0.34089 0.34148 0.34153 0.34176 0.34248 Eigenvalues --- 0.34319 0.34333 0.34374 0.34511 0.37021 Eigenvalues --- 0.39615 0.52550 0.61922 RFO step: Lambda=-4.16413756D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03830614 RMS(Int)= 0.00102125 Iteration 2 RMS(Cart)= 0.00091477 RMS(Int)= 0.00000999 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07082 -0.00379 0.00000 -0.01097 -0.01097 2.05984 R2 2.06795 -0.00348 0.00000 -0.01001 -0.01001 2.05793 R3 2.06913 -0.00384 0.00000 -0.01108 -0.01108 2.05805 R4 2.88449 -0.00693 0.00000 -0.02298 -0.02298 2.86151 R5 2.91626 -0.00794 0.00000 -0.02771 -0.02771 2.88854 R6 2.88441 -0.00695 0.00000 -0.02302 -0.02302 2.86139 R7 2.84859 -0.01029 0.00000 -0.03213 -0.03213 2.81646 R8 2.07342 -0.00364 0.00000 -0.01057 -0.01057 2.06285 R9 2.07035 -0.00328 0.00000 -0.00947 -0.00947 2.06088 R10 2.90050 -0.00761 0.00000 -0.02588 -0.02588 2.87462 R11 2.07331 -0.00297 0.00000 -0.00864 -0.00864 2.06467 R12 2.88740 -0.00670 0.00000 -0.02232 -0.02232 2.86508 R13 2.72079 -0.00951 0.00000 -0.02375 -0.02375 2.69705 R14 2.07181 -0.00410 0.00000 -0.01188 -0.01188 2.05993 R15 2.07222 -0.00393 0.00000 -0.01139 -0.01139 2.06083 R16 2.06772 -0.00382 0.00000 -0.01099 -0.01099 2.05672 R17 2.06477 -0.00355 0.00000 -0.01015 -0.01015 2.05462 R18 2.06704 -0.00367 0.00000 -0.01055 -0.01055 2.05649 R19 2.07072 -0.00390 0.00000 -0.01129 -0.01129 2.05944 R20 2.49451 -0.02135 0.00000 -0.03425 -0.03425 2.46026 R21 2.75814 -0.01775 0.00000 -0.04742 -0.04742 2.71072 R22 1.84076 -0.01176 0.00000 -0.02219 -0.02219 1.81857 A1 1.89768 0.00069 0.00000 0.00273 0.00271 1.90039 A2 1.89027 0.00083 0.00000 0.00660 0.00660 1.89687 A3 1.94607 -0.00072 0.00000 -0.00434 -0.00435 1.94172 A4 1.88558 0.00073 0.00000 0.00439 0.00438 1.88995 A5 1.92098 -0.00093 0.00000 -0.00648 -0.00650 1.91448 A6 1.92189 -0.00052 0.00000 -0.00236 -0.00237 1.91952 A7 1.98246 -0.00063 0.00000 -0.00676 -0.00678 1.97568 A8 1.96223 0.00019 0.00000 -0.00100 -0.00105 1.96117 A9 1.77929 0.00049 0.00000 0.00767 0.00768 1.78697 A10 1.99743 0.00000 0.00000 -0.00352 -0.00356 1.99388 A11 1.84715 0.00011 0.00000 0.00280 0.00282 1.84997 A12 1.87383 -0.00007 0.00000 0.00333 0.00332 1.87715 A13 1.87564 0.00070 0.00000 0.00164 0.00162 1.87727 A14 1.90415 0.00079 0.00000 0.00228 0.00227 1.90642 A15 2.04842 -0.00290 0.00000 -0.01473 -0.01474 2.03368 A16 1.86148 -0.00021 0.00000 0.00587 0.00585 1.86733 A17 1.85465 0.00080 0.00000 0.00259 0.00256 1.85722 A18 1.91012 0.00100 0.00000 0.00414 0.00412 1.91424 A19 1.92592 -0.00007 0.00000 -0.00069 -0.00070 1.92523 A20 1.95098 -0.00054 0.00000 -0.00443 -0.00444 1.94654 A21 1.84742 0.00047 0.00000 0.00129 0.00128 1.84870 A22 1.91447 0.00033 0.00000 0.00214 0.00214 1.91661 A23 1.87345 0.00017 0.00000 0.00516 0.00516 1.87861 A24 1.94929 -0.00034 0.00000 -0.00316 -0.00316 1.94613 A25 1.92668 -0.00059 0.00000 -0.00352 -0.00352 1.92316 A26 1.93382 -0.00075 0.00000 -0.00496 -0.00497 1.92885 A27 1.92778 -0.00044 0.00000 -0.00237 -0.00238 1.92540 A28 1.89134 0.00063 0.00000 0.00326 0.00324 1.89458 A29 1.88187 0.00062 0.00000 0.00460 0.00460 1.88646 A30 1.90112 0.00060 0.00000 0.00344 0.00343 1.90455 A31 1.91388 -0.00061 0.00000 -0.00398 -0.00398 1.90990 A32 1.92821 -0.00077 0.00000 -0.00465 -0.00466 1.92355 A33 1.92505 -0.00060 0.00000 -0.00339 -0.00340 1.92165 A34 1.89566 0.00064 0.00000 0.00344 0.00342 1.89909 A35 1.90436 0.00061 0.00000 0.00367 0.00367 1.90802 A36 1.89620 0.00077 0.00000 0.00519 0.00519 1.90139 A37 1.98018 -0.00417 0.00000 -0.01640 -0.01640 1.96377 A38 1.87630 -0.00285 0.00000 -0.01123 -0.01123 1.86507 A39 1.75169 -0.00095 0.00000 -0.00576 -0.00576 1.74593 D1 0.84261 0.00003 0.00000 0.00302 0.00302 0.84563 D2 -3.13735 -0.00038 0.00000 -0.00943 -0.00942 3.13641 D3 -1.13608 -0.00011 0.00000 -0.00176 -0.00175 -1.13783 D4 -1.26488 0.00026 0.00000 0.00682 0.00681 -1.25807 D5 1.03835 -0.00016 0.00000 -0.00563 -0.00564 1.03271 D6 3.03961 0.00012 0.00000 0.00204 0.00204 3.04165 D7 2.94137 0.00026 0.00000 0.00691 0.00690 2.94827 D8 -1.03859 -0.00015 0.00000 -0.00555 -0.00555 -1.04413 D9 0.96268 0.00012 0.00000 0.00212 0.00213 0.96481 D10 -1.22194 -0.00006 0.00000 -0.01854 -0.01853 -1.24047 D11 3.04937 -0.00059 0.00000 -0.02747 -0.02746 3.02191 D12 0.86492 -0.00037 0.00000 -0.02355 -0.02354 0.84138 D13 2.77529 0.00029 0.00000 -0.00701 -0.00702 2.76826 D14 0.76341 -0.00025 0.00000 -0.01594 -0.01595 0.74746 D15 -1.42104 -0.00003 0.00000 -0.01202 -0.01203 -1.43307 D16 0.71561 0.00029 0.00000 -0.01099 -0.01100 0.70461 D17 -1.29627 -0.00024 0.00000 -0.01993 -0.01992 -1.31620 D18 2.80246 -0.00003 0.00000 -0.01600 -0.01600 2.78646 D19 -1.17738 0.00047 0.00000 0.01175 0.01175 -1.16562 D20 3.01695 0.00054 0.00000 0.01292 0.01292 3.02987 D21 0.92026 0.00046 0.00000 0.01164 0.01164 0.93190 D22 1.11838 -0.00027 0.00000 -0.00242 -0.00242 1.11595 D23 -0.97049 -0.00019 0.00000 -0.00125 -0.00125 -0.97174 D24 -3.06717 -0.00027 0.00000 -0.00253 -0.00253 -3.06970 D25 -3.12036 -0.00017 0.00000 0.00123 0.00123 -3.11913 D26 1.07396 -0.00010 0.00000 0.00241 0.00240 1.07637 D27 -1.02272 -0.00018 0.00000 0.00112 0.00112 -1.02160 D28 3.14026 -0.00033 0.00000 -0.00898 -0.00897 3.13128 D29 1.06296 0.00011 0.00000 -0.00596 -0.00597 1.05699 D30 -1.07749 0.00008 0.00000 -0.00514 -0.00514 -1.08263 D31 -0.92518 -0.00015 0.00000 -0.00366 -0.00367 -0.92885 D32 -3.06072 -0.00016 0.00000 -0.00284 -0.00284 -3.06357 D33 1.09647 0.00028 0.00000 0.00277 0.00277 1.09924 D34 1.17275 -0.00048 0.00000 -0.00896 -0.00896 1.16379 D35 -0.96279 -0.00049 0.00000 -0.00813 -0.00814 -0.97093 D36 -3.08879 -0.00006 0.00000 -0.00253 -0.00253 -3.09132 D37 -3.10665 0.00018 0.00000 0.00124 0.00125 -3.10540 D38 1.04099 0.00017 0.00000 0.00207 0.00207 1.04306 D39 -1.08501 0.00061 0.00000 0.00768 0.00768 -1.07732 D40 1.11009 -0.00014 0.00000 -0.00069 -0.00070 1.10940 D41 -0.98520 -0.00005 0.00000 0.00075 0.00074 -0.98445 D42 -3.09348 -0.00002 0.00000 0.00128 0.00127 -3.09221 D43 -1.03199 0.00008 0.00000 0.00171 0.00171 -1.03027 D44 -3.12728 0.00016 0.00000 0.00315 0.00315 -3.12413 D45 1.04762 0.00020 0.00000 0.00368 0.00368 1.05131 D46 -3.10685 -0.00014 0.00000 -0.00413 -0.00412 -3.11097 D47 1.08105 -0.00005 0.00000 -0.00269 -0.00268 1.07836 D48 -1.02724 -0.00002 0.00000 -0.00216 -0.00215 -1.02939 D49 -2.91034 -0.00030 0.00000 -0.00544 -0.00545 -2.91579 D50 -0.85331 -0.00007 0.00000 -0.00309 -0.00308 -0.85639 D51 1.24577 0.00025 0.00000 0.00098 0.00098 1.24675 D52 -2.13158 0.00104 0.00000 0.11311 0.11311 -2.01847 Item Value Threshold Converged? Maximum Force 0.021351 0.000450 NO RMS Force 0.003741 0.000300 NO Maximum Displacement 0.161098 0.001800 NO RMS Displacement 0.038453 0.001200 NO Predicted change in Energy=-2.140177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.960867 -0.303917 2.338367 2 6 0 -1.020886 -1.020094 1.518833 3 1 0 -0.123285 -1.636730 1.523169 4 1 0 -1.881015 -1.667487 1.683571 5 6 0 -1.150536 -0.317092 0.183947 6 6 0 -0.130817 0.805501 -0.006903 7 1 0 -0.414514 1.624461 0.656753 8 1 0 -0.199870 1.183810 -1.027422 9 6 0 1.316949 0.470588 0.318376 10 1 0 1.392975 0.055949 1.326355 11 6 0 2.211050 1.688795 0.195018 12 1 0 1.921291 2.443692 0.926058 13 1 0 2.130454 2.122618 -0.802274 14 1 0 3.248067 1.417027 0.382869 15 6 0 -1.228742 -1.289433 -0.974148 16 1 0 -0.279929 -1.811047 -1.073143 17 1 0 -1.433971 -0.755653 -1.900022 18 1 0 -2.022918 -2.015322 -0.800797 19 8 0 -2.478261 0.349727 0.301440 20 8 0 -2.787077 1.036308 -0.760736 21 8 0 1.697896 -0.553165 -0.600184 22 8 0 2.936928 -1.098158 -0.125381 23 1 0 3.518982 -0.847001 -0.849425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090022 0.000000 3 H 1.772705 1.089012 0.000000 4 H 1.770523 1.089072 1.765301 0.000000 5 C 2.162793 1.514246 2.142476 2.146168 0.000000 6 C 2.723983 2.540254 2.881956 3.469375 1.528550 7 H 2.616289 2.846847 3.386866 3.747252 2.129531 8 H 3.757790 3.466219 3.803528 4.278507 2.150323 9 C 3.141444 3.021374 2.822515 4.081923 2.593645 10 H 2.587324 2.649838 2.280996 3.717102 2.813131 11 C 4.315774 4.419952 4.274602 5.497765 3.914584 12 H 4.225022 4.583187 4.602899 5.650942 4.196282 13 H 5.030702 5.019474 4.961826 6.052784 4.205914 14 H 4.949823 5.045189 4.689534 6.124829 4.732277 15 C 3.466375 2.516089 2.753042 2.762581 1.514182 16 H 3.791242 2.809442 2.606867 3.191169 2.137787 17 H 4.288571 3.453859 3.769938 3.724705 2.148395 18 H 3.729773 2.715738 3.025352 2.512611 2.148198 19 O 2.622748 2.341452 3.314294 2.517169 1.490405 20 O 3.838709 3.541844 4.411025 3.755808 2.324303 21 O 3.970671 3.478510 2.999907 4.389289 2.963808 22 O 4.679068 4.286469 3.517482 5.177742 4.172902 23 H 5.525034 5.123378 4.418029 6.020734 4.811763 6 7 8 9 10 6 C 0.000000 7 H 1.091613 0.000000 8 H 1.090571 1.754050 0.000000 9 C 1.521184 2.108053 2.149558 0.000000 10 H 2.159015 2.485078 3.057694 1.092578 0.000000 11 C 2.511040 2.666632 2.749892 1.516134 2.148338 12 H 2.786617 2.489910 3.146857 2.151197 2.478038 13 H 2.735097 2.975530 2.522392 2.155655 3.057131 14 H 3.455827 3.678660 3.732503 2.151539 2.486778 15 C 2.555337 3.437089 2.679243 3.353928 3.738418 16 H 2.829386 3.848814 2.996275 3.113230 3.470140 17 H 2.778365 3.638865 2.458852 3.740658 4.365757 18 H 3.488173 4.237857 3.689079 4.311265 4.525844 19 O 2.411079 2.451580 2.766340 3.797172 4.015374 20 O 2.770786 2.825642 2.605094 4.281069 4.773875 21 O 2.354176 3.283934 2.607898 1.427215 2.043416 22 O 3.612341 4.388229 3.982531 2.298307 2.413150 23 H 4.094097 4.883553 4.240959 2.819352 3.173207 11 12 13 14 15 11 C 0.000000 12 H 1.090069 0.000000 13 H 1.090545 1.770302 0.000000 14 H 1.088370 1.763358 1.775241 0.000000 15 C 4.697761 5.241156 4.791224 5.404465 0.000000 16 H 4.479074 5.190855 4.621367 4.998719 1.087257 17 H 4.863199 5.429579 4.711117 5.643901 1.088247 18 H 5.713021 6.198517 5.862853 6.400419 1.089807 19 O 4.877917 4.912321 5.059801 5.825512 2.423895 20 O 5.130348 5.195645 5.036258 6.154326 2.807672 21 O 2.433529 3.370531 2.718044 2.692783 3.040913 22 O 2.897700 3.831677 3.388507 2.584818 4.255561 23 H 3.038389 4.066155 3.278547 2.591865 4.769925 16 17 18 19 20 16 H 0.000000 17 H 1.769011 0.000000 18 H 1.775925 1.772546 0.000000 19 O 3.375068 2.675602 2.648720 0.000000 20 O 3.806681 2.517934 3.146107 1.301913 0.000000 21 O 2.391181 3.396936 4.002824 4.366742 4.761007 22 O 3.428503 4.729843 5.088953 5.621639 6.141974 23 H 3.925705 5.063975 5.663920 6.222827 6.581876 21 22 23 21 O 0.000000 22 O 1.434453 0.000000 23 H 1.861401 0.962344 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 -0.951180 -0.316918 2.335408 2 6 0 -1.011556 -1.028415 1.511835 3 1 0 -0.112210 -1.642516 1.509938 4 1 0 -1.869373 -1.679208 1.675227 5 6 0 -1.147063 -0.317922 0.181504 6 6 0 -0.131073 0.808667 -0.005653 7 1 0 -0.415153 1.622889 0.663645 8 1 0 -0.204155 1.192792 -1.023716 9 6 0 1.318570 0.475952 0.313464 10 1 0 1.398690 0.055593 1.318752 11 6 0 2.208868 1.697400 0.194725 12 1 0 1.919103 2.447146 0.931044 13 1 0 2.124154 2.136867 -0.799750 14 1 0 3.247188 1.427473 0.377975 15 6 0 -1.225885 -1.283633 -0.982084 16 1 0 -0.275895 -1.801958 -1.086895 17 1 0 -1.435305 -0.744986 -1.904193 18 1 0 -2.017503 -2.012783 -0.810733 19 8 0 -2.476318 0.344420 0.306764 20 8 0 -2.790150 1.036376 -0.750442 21 8 0 1.699737 -0.541279 -0.612223 22 8 0 2.941674 -1.085544 -0.144224 23 1 0 3.520914 -0.828468 -0.868448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1853600 0.7685755 0.6927360 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 601.3239007880 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 = 601.3080641267 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002637 -0.001740 -0.000168 Ang= -0.36 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) = -537.185342745 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0058 = 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 0.000014819 -0.000124490 0.000152369 2 6 0.000662865 -0.001055221 0.000532114 3 1 -0.000396463 -0.000225707 0.000318932 4 1 0.000113556 -0.000049419 0.000149669 5 6 -0.003757913 0.001467834 0.001750547 6 6 0.000696966 0.000984189 0.000737833 7 1 -0.000200153 0.000165221 -0.000296176 8 1 0.000298753 0.000172552 0.000133279 9 6 -0.001991033 -0.000427706 -0.003040051 10 1 0.000186797 0.000305499 -0.000004583 11 6 0.000516251 0.000449860 0.000445554 12 1 0.000306386 0.000040634 -0.000138953 13 1 -0.000026710 0.000064527 -0.000026185 14 1 0.000183248 0.000558497 0.000186365 15 6 0.000074047 -0.000810921 -0.000669520 16 1 -0.000459241 -0.000064625 -0.000093657 17 1 0.000081725 -0.000258231 -0.000070425 18 1 -0.000005017 -0.000131094 -0.000198467 19 8 0.001438307 0.001261611 -0.005377886 20 8 -0.000703057 -0.001393349 0.003770287 21 8 0.004611415 -0.001057985 0.005984258 22 8 -0.003410609 0.001319138 -0.005725482 23 1 0.001765064 -0.001190817 0.001480179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984258 RMS 0.001703858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006565577 RMS 0.001133357 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.04D-03 DEPred=-2.14D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0180D-01 Trust test= 9.52D-01 RLast= 1.67D-01 DXMaxT set to 5.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00271 0.00305 0.00396 0.00416 Eigenvalues --- 0.00417 0.00517 0.01166 0.03112 0.03511 Eigenvalues --- 0.04276 0.04750 0.04928 0.05593 0.05626 Eigenvalues --- 0.05702 0.05718 0.05774 0.05794 0.06239 Eigenvalues --- 0.07140 0.07364 0.08903 0.12633 0.15653 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16229 0.16356 Eigenvalues --- 0.16538 0.16873 0.19545 0.22171 0.23936 Eigenvalues --- 0.25066 0.28401 0.29166 0.29661 0.29759 Eigenvalues --- 0.30452 0.32695 0.33996 0.34016 0.34072 Eigenvalues --- 0.34110 0.34150 0.34168 0.34222 0.34286 Eigenvalues --- 0.34322 0.34362 0.34478 0.35426 0.37244 Eigenvalues --- 0.40841 0.52455 0.59039 RFO step: Lambda=-6.38408190D-04 EMin= 2.29049486D-03 Quartic linear search produced a step of -0.03815. Iteration 1 RMS(Cart)= 0.04006301 RMS(Int)= 0.00043880 Iteration 2 RMS(Cart)= 0.00066176 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 0.00003 0.00042 -0.00192 -0.00150 2.05834 R2 2.05793 -0.00020 0.00038 -0.00239 -0.00201 2.05593 R3 2.05805 -0.00004 0.00042 -0.00214 -0.00172 2.05633 R4 2.86151 0.00173 0.00088 0.00133 0.00221 2.86372 R5 2.88854 0.00301 0.00106 0.00512 0.00618 2.89472 R6 2.86139 0.00162 0.00088 0.00099 0.00187 2.86325 R7 2.81646 -0.00084 0.00123 -0.00845 -0.00722 2.80924 R8 2.06285 0.00000 0.00040 -0.00195 -0.00155 2.06130 R9 2.06088 -0.00008 0.00036 -0.00197 -0.00161 2.05927 R10 2.87462 0.00184 0.00099 0.00134 0.00233 2.87695 R11 2.06467 -0.00011 0.00033 -0.00189 -0.00156 2.06312 R12 2.86508 0.00143 0.00085 0.00054 0.00139 2.86647 R13 2.69705 0.00034 0.00091 -0.00354 -0.00263 2.69441 R14 2.05993 -0.00015 0.00045 -0.00259 -0.00213 2.05780 R15 2.06083 0.00005 0.00043 -0.00195 -0.00151 2.05932 R16 2.05672 0.00007 0.00042 -0.00183 -0.00141 2.05531 R17 2.05462 -0.00036 0.00039 -0.00286 -0.00248 2.05214 R18 2.05649 -0.00008 0.00040 -0.00216 -0.00176 2.05473 R19 2.05944 0.00006 0.00043 -0.00191 -0.00147 2.05796 R20 2.46026 -0.00364 0.00131 -0.01191 -0.01060 2.44966 R21 2.71072 -0.00288 0.00181 -0.01614 -0.01433 2.69639 R22 1.81857 -0.00036 0.00085 -0.00471 -0.00387 1.81470 A1 1.90039 -0.00026 -0.00010 -0.00003 -0.00013 1.90025 A2 1.89687 -0.00019 -0.00025 -0.00034 -0.00059 1.89628 A3 1.94172 0.00017 0.00017 0.00052 0.00068 1.94240 A4 1.88995 -0.00040 -0.00017 -0.00224 -0.00241 1.88754 A5 1.91448 0.00057 0.00025 0.00246 0.00270 1.91719 A6 1.91952 0.00009 0.00009 -0.00046 -0.00037 1.91915 A7 1.97568 0.00030 0.00026 0.00116 0.00141 1.97709 A8 1.96117 -0.00055 0.00004 -0.00489 -0.00485 1.95632 A9 1.78697 0.00014 -0.00029 0.00255 0.00225 1.78922 A10 1.99388 0.00019 0.00014 0.00015 0.00029 1.99417 A11 1.84997 0.00003 -0.00011 0.00305 0.00294 1.85290 A12 1.87715 -0.00011 -0.00013 -0.00131 -0.00143 1.87572 A13 1.87727 -0.00074 -0.00006 -0.00244 -0.00251 1.87476 A14 1.90642 -0.00059 -0.00009 -0.00036 -0.00045 1.90597 A15 2.03368 0.00255 0.00056 0.00991 0.01047 2.04414 A16 1.86733 0.00024 -0.00022 -0.00344 -0.00367 1.86366 A17 1.85722 -0.00062 -0.00010 -0.00153 -0.00164 1.85558 A18 1.91424 -0.00098 -0.00016 -0.00321 -0.00338 1.91086 A19 1.92523 -0.00007 0.00003 -0.00292 -0.00292 1.92230 A20 1.94654 -0.00066 0.00017 -0.00243 -0.00229 1.94425 A21 1.84870 0.00125 -0.00005 0.01140 0.01135 1.86004 A22 1.91661 0.00003 -0.00008 -0.00554 -0.00564 1.91097 A23 1.87861 -0.00032 -0.00020 -0.00113 -0.00132 1.87729 A24 1.94613 -0.00019 0.00012 0.00116 0.00127 1.94740 A25 1.92316 0.00025 0.00013 0.00039 0.00052 1.92368 A26 1.92885 -0.00014 0.00019 -0.00164 -0.00145 1.92740 A27 1.92540 0.00075 0.00009 0.00443 0.00452 1.92992 A28 1.89458 -0.00014 -0.00012 -0.00097 -0.00109 1.89349 A29 1.88646 -0.00054 -0.00018 -0.00259 -0.00276 1.88370 A30 1.90455 -0.00021 -0.00013 0.00027 0.00014 1.90469 A31 1.90990 0.00028 0.00015 0.00091 0.00106 1.91096 A32 1.92355 0.00028 0.00018 0.00102 0.00120 1.92475 A33 1.92165 0.00021 0.00013 0.00046 0.00059 1.92224 A34 1.89909 -0.00025 -0.00013 -0.00061 -0.00074 1.89835 A35 1.90802 -0.00029 -0.00014 -0.00143 -0.00157 1.90645 A36 1.90139 -0.00024 -0.00020 -0.00039 -0.00059 1.90081 A37 1.96377 0.00452 0.00063 0.01428 0.01491 1.97868 A38 1.86507 0.00657 0.00043 0.02308 0.02351 1.88859 A39 1.74593 0.00467 0.00022 0.02685 0.02707 1.77300 D1 0.84563 0.00009 -0.00012 -0.00679 -0.00691 0.83872 D2 3.13641 0.00014 0.00036 -0.01006 -0.00970 3.12671 D3 -1.13783 -0.00016 0.00007 -0.01229 -0.01223 -1.15006 D4 -1.25807 -0.00007 -0.00026 -0.00872 -0.00898 -1.26705 D5 1.03271 -0.00002 0.00021 -0.01199 -0.01177 1.02094 D6 3.04165 -0.00031 -0.00008 -0.01422 -0.01430 3.02735 D7 2.94827 0.00002 -0.00026 -0.00719 -0.00745 2.94082 D8 -1.04413 0.00007 0.00021 -0.01046 -0.01024 -1.05438 D9 0.96481 -0.00022 -0.00008 -0.01269 -0.01277 0.95203 D10 -1.24047 -0.00057 0.00071 -0.05240 -0.05169 -1.29216 D11 3.02191 -0.00015 0.00105 -0.04684 -0.04579 2.97612 D12 0.84138 -0.00029 0.00090 -0.04984 -0.04895 0.79243 D13 2.76826 -0.00026 0.00027 -0.04657 -0.04630 2.72196 D14 0.74746 0.00017 0.00061 -0.04101 -0.04040 0.70706 D15 -1.43307 0.00002 0.00046 -0.04401 -0.04356 -1.47663 D16 0.70461 -0.00025 0.00042 -0.04707 -0.04665 0.65796 D17 -1.31620 0.00018 0.00076 -0.04151 -0.04075 -1.35695 D18 2.78646 0.00003 0.00061 -0.04451 -0.04391 2.74255 D19 -1.16562 -0.00001 -0.00045 0.01168 0.01123 -1.15439 D20 3.02987 -0.00005 -0.00049 0.01123 0.01074 3.04061 D21 0.93190 -0.00007 -0.00044 0.01077 0.01033 0.94223 D22 1.11595 0.00009 0.00009 0.00885 0.00895 1.12490 D23 -0.97174 0.00005 0.00005 0.00841 0.00846 -0.96328 D24 -3.06970 0.00003 0.00010 0.00794 0.00804 -3.06166 D25 -3.11913 0.00016 -0.00005 0.01186 0.01181 -3.10731 D26 1.07637 0.00012 -0.00009 0.01142 0.01132 1.08769 D27 -1.02160 0.00011 -0.00004 0.01095 0.01091 -1.01069 D28 3.13128 0.00030 0.00034 -0.00996 -0.00961 3.12167 D29 1.05699 -0.00011 0.00023 -0.01364 -0.01342 1.04357 D30 -1.08263 -0.00030 0.00020 -0.01482 -0.01462 -1.09725 D31 -0.92885 -0.00022 0.00014 -0.01141 -0.01127 -0.94012 D32 -3.06357 0.00025 0.00011 -0.00062 -0.00052 -3.06408 D33 1.09924 0.00006 -0.00011 -0.00790 -0.00801 1.09122 D34 1.16379 -0.00003 0.00034 -0.00947 -0.00913 1.15466 D35 -0.97093 0.00043 0.00031 0.00131 0.00162 -0.96931 D36 -3.09132 0.00025 0.00010 -0.00597 -0.00587 -3.09719 D37 -3.10540 -0.00058 -0.00005 -0.01592 -0.01596 -3.12136 D38 1.04306 -0.00011 -0.00008 -0.00513 -0.00520 1.03786 D39 -1.07732 -0.00029 -0.00029 -0.01241 -0.01270 -1.09002 D40 1.10940 -0.00056 0.00003 -0.01396 -0.01392 1.09547 D41 -0.98445 -0.00046 -0.00003 -0.01196 -0.01198 -0.99643 D42 -3.09221 -0.00059 -0.00005 -0.01413 -0.01417 -3.10638 D43 -1.03027 -0.00005 -0.00007 -0.00472 -0.00479 -1.03506 D44 -3.12413 0.00006 -0.00012 -0.00272 -0.00284 -3.12697 D45 1.05131 -0.00008 -0.00014 -0.00489 -0.00503 1.04627 D46 -3.11097 0.00045 0.00016 -0.00043 -0.00027 -3.11124 D47 1.07836 0.00055 0.00010 0.00157 0.00167 1.08004 D48 -1.02939 0.00042 0.00008 -0.00060 -0.00052 -1.02991 D49 -2.91579 -0.00018 0.00021 0.00032 0.00054 -2.91525 D50 -0.85639 0.00023 0.00012 0.00220 0.00232 -0.85406 D51 1.24675 -0.00006 -0.00004 -0.00465 -0.00470 1.24205 D52 -2.01847 0.00003 -0.00431 0.03301 0.02869 -1.98978 Item Value Threshold Converged? Maximum Force 0.006566 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.141050 0.001800 NO RMS Displacement 0.040079 0.001200 NO Predicted change in Energy=-3.270125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.908878 -0.341916 2.328375 2 6 0 -1.002241 -1.044330 1.501144 3 1 0 -0.118000 -1.677656 1.475650 4 1 0 -1.868367 -1.678529 1.679241 5 6 0 -1.154608 -0.320024 0.178777 6 6 0 -0.125980 0.797232 -0.021552 7 1 0 -0.417928 1.628868 0.621084 8 1 0 -0.183712 1.157734 -1.048290 9 6 0 1.321904 0.477660 0.323775 10 1 0 1.389469 0.095798 1.344336 11 6 0 2.207717 1.700752 0.181367 12 1 0 1.897600 2.473765 0.882842 13 1 0 2.140384 2.103693 -0.828905 14 1 0 3.243805 1.449494 0.396579 15 6 0 -1.265278 -1.280735 -0.987638 16 1 0 -0.328266 -1.816794 -1.105666 17 1 0 -1.475054 -0.736691 -1.905388 18 1 0 -2.067496 -1.995450 -0.809850 19 8 0 -2.471819 0.352368 0.329694 20 8 0 -2.805220 1.067002 -0.699160 21 8 0 1.728071 -0.569129 -0.554993 22 8 0 2.959833 -1.103680 -0.072318 23 1 0 3.565965 -0.856055 -0.774784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089226 0.000000 3 H 1.771110 1.087950 0.000000 4 H 1.768765 1.088165 1.762168 0.000000 5 C 2.163709 1.515417 2.144668 2.146248 0.000000 6 C 2.726306 2.545149 2.892533 3.472463 1.531819 7 H 2.653274 2.874354 3.428315 3.763289 2.129909 8 H 3.765194 3.466798 3.796581 4.280406 2.152232 9 C 3.109102 3.017333 2.836463 4.082189 2.605847 10 H 2.538174 2.654196 2.331276 3.724768 2.829093 11 C 4.300617 4.425055 4.300903 5.502511 3.922853 12 H 4.230123 4.600909 4.652780 5.662005 4.197254 13 H 5.024681 5.021480 4.970902 6.055253 4.212695 14 H 4.917902 5.046595 4.716481 6.128952 4.746016 15 C 3.464729 2.513783 2.746193 2.763005 1.515169 16 H 3.782197 2.801142 2.593600 3.185394 2.138447 17 H 4.289656 3.452919 3.762769 3.727106 2.149428 18 H 3.731625 2.716632 3.020768 2.517075 2.148906 19 O 2.630502 2.341520 3.312805 2.511966 1.486583 20 O 3.840200 3.542569 4.414080 3.751323 2.327904 21 O 3.913941 3.450814 2.959784 4.376864 2.985015 22 O 4.616334 4.263489 3.492665 5.168165 4.195926 23 H 5.469749 5.107230 4.394437 6.019192 4.845660 6 7 8 9 10 6 C 0.000000 7 H 1.090795 0.000000 8 H 1.089718 1.750324 0.000000 9 C 1.522414 2.107295 2.147544 0.000000 10 H 2.157370 2.477919 3.054057 1.091755 0.000000 11 C 2.510711 2.663181 2.743330 1.516872 2.144272 12 H 2.779131 2.478717 3.129388 2.151376 2.475055 13 H 2.737712 2.978739 2.518807 2.154661 3.052620 14 H 3.457706 3.672992 3.731038 2.154870 2.483807 15 C 2.559154 3.431003 2.668257 3.391941 3.792180 16 H 2.837139 3.855165 2.978592 3.167157 3.551216 17 H 2.778805 3.618901 2.447658 3.777140 4.411262 18 H 3.491414 4.231350 3.680770 4.346195 4.578694 19 O 2.413346 2.435740 2.789783 3.795796 4.000609 20 O 2.776735 2.785301 2.646210 4.292654 4.765977 21 O 2.364108 3.289326 2.623036 1.425823 2.040644 22 O 3.624678 4.399648 3.993544 2.310917 2.431399 23 H 4.114751 4.898438 4.265001 2.832214 3.183368 11 12 13 14 15 11 C 0.000000 12 H 1.088939 0.000000 13 H 1.089745 1.768042 0.000000 14 H 1.087623 1.760071 1.774070 0.000000 15 C 4.724144 5.253452 4.803965 5.449957 0.000000 16 H 4.523361 5.226619 4.641234 5.068044 1.085947 17 H 4.884514 5.427342 4.722075 5.687362 1.087316 18 H 5.737758 6.209756 5.874487 6.444612 1.089027 19 O 4.872186 4.888570 5.067732 5.820354 2.420357 20 O 5.128987 5.157347 5.054756 6.159355 2.822501 21 O 2.434059 3.369764 2.718273 2.697735 3.107041 22 O 2.914596 3.852114 3.395756 2.611360 4.326745 23 H 3.048987 4.076624 3.285623 2.606038 4.854541 16 17 18 19 20 16 H 0.000000 17 H 1.766721 0.000000 18 H 1.773230 1.770781 0.000000 19 O 3.370510 2.678652 2.640887 0.000000 20 O 3.823196 2.545120 3.151999 1.296302 0.000000 21 O 2.467475 3.480181 4.062718 4.389864 4.821664 22 O 3.519650 4.812801 5.158803 5.637777 6.191981 23 H 4.024617 5.167629 5.747638 6.255797 6.655514 21 22 23 21 O 0.000000 22 O 1.426870 0.000000 23 H 1.873096 0.960298 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 -0.892723 -0.387136 2.310831 2 6 0 -0.986656 -1.074953 1.471487 3 1 0 -0.098463 -1.701804 1.428998 4 1 0 -1.847480 -1.718051 1.643272 5 6 0 -1.152031 -0.327682 0.163540 6 6 0 -0.132015 0.799869 -0.022640 7 1 0 -0.425379 1.617684 0.636868 8 1 0 -0.198528 1.178644 -1.042243 9 6 0 1.320062 0.483705 0.307901 10 1 0 1.396508 0.083753 1.320878 11 6 0 2.196938 1.715065 0.182442 12 1 0 1.886159 2.473073 0.899818 13 1 0 2.120650 2.135907 -0.819864 14 1 0 3.235975 1.466832 0.386666 15 6 0 -1.263700 -1.267677 -1.019539 16 1 0 -0.323955 -1.795241 -1.153091 17 1 0 -1.482771 -0.708396 -1.925888 18 1 0 -2.060093 -1.990844 -0.849928 19 8 0 -2.472648 0.333055 0.334798 20 8 0 -2.817150 1.064097 -0.678758 21 8 0 1.727572 -0.544154 -0.592328 22 8 0 2.965803 -1.079200 -0.127069 23 1 0 3.565895 -0.814773 -0.828597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1885576 0.7644416 0.6845608 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 600.3996047350 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 = 600.3837742312 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007057 -0.002003 -0.001369 Ang= -0.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -537.185582069 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000068138 0.000209461 0.000554173 2 6 0.000161598 -0.000141513 0.000159413 3 1 0.000532414 -0.000132865 -0.000057899 4 1 -0.000539072 -0.000269082 0.000175998 5 6 -0.001056123 0.000730722 0.000865232 6 6 0.000732845 -0.000365384 -0.000554622 7 1 0.000046918 0.000333210 0.000230146 8 1 0.000033340 0.000358576 -0.000521504 9 6 0.000443214 -0.000454223 0.000090800 10 1 -0.000028749 -0.000253433 0.000808000 11 6 -0.000064279 0.000232962 -0.000128927 12 1 -0.000032198 0.000510683 0.000367911 13 1 0.000103594 0.000337255 -0.000580797 14 1 0.000622478 -0.000066431 0.000148666 15 6 0.000296966 0.000328463 -0.000342015 16 1 0.000928561 -0.000429600 -0.000138292 17 1 -0.000209337 0.000213155 -0.000625927 18 1 -0.000296771 -0.000461739 0.000011746 19 8 0.000197962 -0.000916478 0.000953443 20 8 -0.000142510 0.000536295 -0.000964339 21 8 0.000005556 -0.001157258 -0.000367203 22 8 -0.002537040 0.000006331 0.001265635 23 1 0.000868772 0.000850894 -0.001349638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537040 RMS 0.000608477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858760 RMS 0.000541562 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-04 DEPred=-3.27D-04 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4392D-01 4.8081D-01 Trust test= 7.32D-01 RLast= 1.60D-01 DXMaxT set to 5.02D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00272 0.00303 0.00395 0.00417 Eigenvalues --- 0.00428 0.00490 0.01166 0.03061 0.03411 Eigenvalues --- 0.04386 0.04746 0.04925 0.05581 0.05612 Eigenvalues --- 0.05692 0.05706 0.05767 0.05784 0.06201 Eigenvalues --- 0.07068 0.07391 0.09001 0.12701 0.14897 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16062 0.16504 Eigenvalues --- 0.16632 0.17575 0.19937 0.21823 0.25020 Eigenvalues --- 0.25451 0.28178 0.29389 0.29675 0.29758 Eigenvalues --- 0.30370 0.32741 0.34010 0.34031 0.34075 Eigenvalues --- 0.34110 0.34150 0.34168 0.34219 0.34282 Eigenvalues --- 0.34322 0.34361 0.34469 0.36276 0.38052 Eigenvalues --- 0.40912 0.53716 0.59991 RFO step: Lambda=-1.83630343D-04 EMin= 2.59238159D-03 Quartic linear search produced a step of -0.19886. Iteration 1 RMS(Cart)= 0.02965076 RMS(Int)= 0.00039174 Iteration 2 RMS(Cart)= 0.00058340 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00055 0.00030 0.00033 0.00063 2.05897 R2 2.05593 0.00051 0.00040 0.00000 0.00040 2.05633 R3 2.05633 0.00061 0.00034 0.00037 0.00071 2.05704 R4 2.86372 0.00090 -0.00044 0.00309 0.00265 2.86638 R5 2.89472 0.00045 -0.00123 0.00389 0.00266 2.89738 R6 2.86325 0.00101 -0.00037 0.00322 0.00285 2.86611 R7 2.80924 -0.00022 0.00144 -0.00471 -0.00327 2.80596 R8 2.06130 0.00038 0.00031 -0.00008 0.00023 2.06153 R9 2.05927 0.00061 0.00032 0.00044 0.00076 2.06003 R10 2.87695 -0.00053 -0.00046 -0.00072 -0.00119 2.87576 R11 2.06312 0.00084 0.00031 0.00103 0.00134 2.06445 R12 2.86647 0.00120 -0.00028 0.00353 0.00325 2.86972 R13 2.69441 0.00003 0.00052 -0.00167 -0.00114 2.69327 R14 2.05780 0.00061 0.00042 0.00014 0.00056 2.05836 R15 2.05932 0.00066 0.00030 0.00057 0.00087 2.06019 R16 2.05531 0.00064 0.00028 0.00057 0.00085 2.05616 R17 2.05214 0.00103 0.00049 0.00094 0.00143 2.05357 R18 2.05473 0.00068 0.00035 0.00049 0.00084 2.05557 R19 2.05796 0.00052 0.00029 0.00028 0.00057 2.05854 R20 2.44966 0.00110 0.00211 -0.00449 -0.00238 2.44727 R21 2.69639 -0.00179 0.00285 -0.01179 -0.00894 2.68745 R22 1.81470 0.00176 0.00077 0.00032 0.00109 1.81579 A1 1.90025 -0.00005 0.00003 -0.00034 -0.00031 1.89994 A2 1.89628 -0.00018 0.00012 -0.00132 -0.00120 1.89508 A3 1.94240 0.00027 -0.00014 0.00145 0.00132 1.94372 A4 1.88754 0.00014 0.00048 -0.00014 0.00034 1.88788 A5 1.91719 -0.00019 -0.00054 0.00041 -0.00012 1.91706 A6 1.91915 0.00001 0.00007 -0.00013 -0.00006 1.91909 A7 1.97709 0.00028 -0.00028 0.00069 0.00038 1.97747 A8 1.95632 0.00043 0.00096 -0.00243 -0.00149 1.95483 A9 1.78922 -0.00029 -0.00045 0.00305 0.00260 1.79181 A10 1.99417 -0.00105 -0.00006 -0.00717 -0.00723 1.98693 A11 1.85290 0.00054 -0.00058 0.00641 0.00583 1.85873 A12 1.87572 0.00019 0.00028 0.00140 0.00170 1.87743 A13 1.87476 0.00073 0.00050 0.00437 0.00487 1.87963 A14 1.90597 0.00056 0.00009 -0.00063 -0.00056 1.90542 A15 2.04414 -0.00186 -0.00208 -0.00227 -0.00435 2.03979 A16 1.86366 -0.00030 0.00073 -0.00085 -0.00011 1.86355 A17 1.85558 0.00057 0.00033 0.00325 0.00358 1.85916 A18 1.91086 0.00041 0.00067 -0.00348 -0.00282 1.90804 A19 1.92230 0.00009 0.00058 -0.00087 -0.00028 1.92202 A20 1.94425 0.00067 0.00045 0.00085 0.00132 1.94556 A21 1.86004 -0.00144 -0.00226 -0.00282 -0.00508 1.85496 A22 1.91097 -0.00027 0.00112 -0.00055 0.00057 1.91154 A23 1.87729 0.00022 0.00026 0.00010 0.00036 1.87765 A24 1.94740 0.00070 -0.00025 0.00321 0.00296 1.95035 A25 1.92368 0.00018 -0.00010 0.00112 0.00102 1.92470 A26 1.92740 0.00020 0.00029 0.00034 0.00063 1.92803 A27 1.92992 0.00002 -0.00090 0.00213 0.00123 1.93115 A28 1.89349 -0.00015 0.00022 -0.00085 -0.00063 1.89286 A29 1.88370 -0.00014 0.00055 -0.00227 -0.00172 1.88197 A30 1.90469 -0.00013 -0.00003 -0.00059 -0.00062 1.90407 A31 1.91096 -0.00012 -0.00021 -0.00030 -0.00051 1.91045 A32 1.92475 0.00018 -0.00024 0.00151 0.00127 1.92601 A33 1.92224 0.00018 -0.00012 0.00119 0.00107 1.92331 A34 1.89835 -0.00005 0.00015 -0.00072 -0.00057 1.89777 A35 1.90645 -0.00005 0.00031 -0.00115 -0.00084 1.90561 A36 1.90081 -0.00014 0.00012 -0.00057 -0.00045 1.90035 A37 1.97868 -0.00044 -0.00296 0.00581 0.00284 1.98152 A38 1.88859 -0.00120 -0.00468 0.00780 0.00312 1.89171 A39 1.77300 -0.00070 -0.00538 0.00999 0.00460 1.77760 D1 0.83872 0.00052 0.00137 0.00956 0.01094 0.84966 D2 3.12671 -0.00031 0.00193 -0.00225 -0.00032 3.12639 D3 -1.15006 -0.00007 0.00243 0.00001 0.00244 -1.14762 D4 -1.26705 0.00054 0.00179 0.00877 0.01056 -1.25649 D5 1.02094 -0.00030 0.00234 -0.00304 -0.00071 1.02023 D6 3.02735 -0.00005 0.00284 -0.00078 0.00206 3.02941 D7 2.94082 0.00048 0.00148 0.00876 0.01025 2.95107 D8 -1.05438 -0.00036 0.00204 -0.00304 -0.00101 -1.05539 D9 0.95203 -0.00011 0.00254 -0.00079 0.00175 0.95379 D10 -1.29216 0.00015 0.01028 0.01620 0.02648 -1.26568 D11 2.97612 -0.00017 0.00911 0.01518 0.02429 3.00040 D12 0.79243 0.00024 0.00973 0.02228 0.03202 0.82444 D13 2.72196 0.00025 0.00921 0.02580 0.03500 2.75696 D14 0.70706 -0.00008 0.00803 0.02478 0.03280 0.73986 D15 -1.47663 0.00033 0.00866 0.03188 0.04053 -1.43610 D16 0.65796 0.00026 0.00928 0.02388 0.03316 0.69112 D17 -1.35695 -0.00007 0.00810 0.02286 0.03097 -1.32598 D18 2.74255 0.00035 0.00873 0.02996 0.03870 2.78125 D19 -1.15439 -0.00001 -0.00223 -0.00145 -0.00369 -1.15808 D20 3.04061 0.00002 -0.00214 -0.00130 -0.00344 3.03717 D21 0.94223 -0.00004 -0.00205 -0.00232 -0.00438 0.93785 D22 1.12490 -0.00017 -0.00178 -0.00935 -0.01112 1.11378 D23 -0.96328 -0.00014 -0.00168 -0.00920 -0.01087 -0.97416 D24 -3.06166 -0.00020 -0.00160 -0.01022 -0.01181 -3.07347 D25 -3.10731 0.00001 -0.00235 -0.00465 -0.00699 -3.11430 D26 1.08769 0.00004 -0.00225 -0.00450 -0.00675 1.08094 D27 -1.01069 -0.00002 -0.00217 -0.00552 -0.00769 -1.01838 D28 3.12167 0.00001 0.00191 0.00192 0.00384 3.12551 D29 1.04357 -0.00040 0.00267 -0.00290 -0.00023 1.04334 D30 -1.09725 0.00045 0.00291 0.00122 0.00412 -1.09313 D31 -0.94012 -0.00008 0.00224 -0.03627 -0.03402 -0.97414 D32 -3.06408 -0.00025 0.00010 -0.03554 -0.03543 -3.09952 D33 1.09122 -0.00057 0.00159 -0.03816 -0.03656 1.05466 D34 1.15466 0.00012 0.00182 -0.02960 -0.02779 1.12687 D35 -0.96931 -0.00005 -0.00032 -0.02888 -0.02920 -0.99851 D36 -3.09719 -0.00037 0.00117 -0.03150 -0.03033 -3.12752 D37 -3.12136 0.00026 0.00317 -0.03058 -0.02741 3.13441 D38 1.03786 0.00009 0.00103 -0.02985 -0.02883 1.00903 D39 -1.09002 -0.00023 0.00253 -0.03247 -0.02995 -1.11997 D40 1.09547 0.00046 0.00277 -0.00415 -0.00138 1.09409 D41 -0.99643 0.00039 0.00238 -0.00403 -0.00165 -0.99808 D42 -3.10638 0.00041 0.00282 -0.00491 -0.00210 -3.10847 D43 -1.03506 0.00008 0.00095 -0.00324 -0.00229 -1.03735 D44 -3.12697 0.00002 0.00057 -0.00312 -0.00255 -3.12952 D45 1.04627 0.00003 0.00100 -0.00400 -0.00300 1.04327 D46 -3.11124 -0.00045 0.00005 -0.00501 -0.00496 -3.11620 D47 1.08004 -0.00051 -0.00033 -0.00489 -0.00522 1.07481 D48 -1.02991 -0.00050 0.00010 -0.00577 -0.00567 -1.03558 D49 -2.91525 0.00030 -0.00011 0.00262 0.00251 -2.91275 D50 -0.85406 -0.00022 -0.00046 0.00020 -0.00026 -0.85432 D51 1.24205 0.00000 0.00094 0.00150 0.00244 1.24448 D52 -1.98978 0.00047 -0.00571 0.08604 0.08034 -1.90944 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.087438 0.001800 NO RMS Displacement 0.029654 0.001200 NO Predicted change in Energy=-1.081916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.949243 -0.347129 2.342826 2 6 0 -1.017125 -1.045177 1.509002 3 1 0 -0.122995 -1.665220 1.495677 4 1 0 -1.877165 -1.693163 1.668273 5 6 0 -1.156934 -0.314925 0.186910 6 6 0 -0.131546 0.810222 0.004141 7 1 0 -0.416966 1.629593 0.665403 8 1 0 -0.196193 1.191422 -1.015107 9 6 0 1.318228 0.478689 0.326744 10 1 0 1.399128 0.101915 1.348982 11 6 0 2.216180 1.692021 0.160536 12 1 0 1.926510 2.474732 0.860460 13 1 0 2.137947 2.088348 -0.852062 14 1 0 3.253401 1.432175 0.361929 15 6 0 -1.231400 -1.273100 -0.986405 16 1 0 -0.281996 -1.791285 -1.091482 17 1 0 -1.436524 -0.729746 -1.906141 18 1 0 -2.022438 -2.004457 -0.825110 19 8 0 -2.483271 0.340112 0.315519 20 8 0 -2.810693 1.051744 -0.715746 21 8 0 1.691482 -0.578924 -0.552678 22 8 0 2.919852 -1.130436 -0.095052 23 1 0 3.533663 -0.834035 -0.772301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089560 0.000000 3 H 1.771358 1.088163 0.000000 4 H 1.768578 1.088540 1.762862 0.000000 5 C 2.166136 1.516820 2.145972 2.147722 0.000000 6 C 2.734509 2.547816 2.890080 3.476127 1.533225 7 H 2.646600 2.868143 3.410507 3.765452 2.134867 8 H 3.769606 3.470941 3.803918 4.283342 2.153357 9 C 3.144517 3.028825 2.835466 4.089887 2.603037 10 H 2.589250 2.679498 2.336909 3.749446 2.838595 11 C 4.352060 4.445771 4.304115 5.521614 3.925102 12 H 4.293048 4.634151 4.662957 5.700162 4.212301 13 H 5.066518 5.034689 4.971218 6.064078 4.208494 14 H 4.975148 5.068575 4.720094 6.147925 4.747004 15 C 3.467105 2.514940 2.746461 2.764197 1.516678 16 H 3.784874 2.803499 2.595104 3.189112 2.139963 17 H 4.293898 3.455227 3.764682 3.728106 2.152001 18 H 3.732867 2.716422 3.018115 2.516936 2.151232 19 O 2.633536 2.343718 3.314367 2.516251 1.484851 20 O 3.844047 3.544498 4.415427 3.753603 2.327550 21 O 3.925698 3.435764 2.944168 4.348493 2.954684 22 O 4.639689 4.252064 3.474957 5.141726 4.167102 23 H 5.480652 5.094958 4.382435 5.997630 4.815731 6 7 8 9 10 6 C 0.000000 7 H 1.090917 0.000000 8 H 1.090118 1.750671 0.000000 9 C 1.521786 2.109543 2.145233 0.000000 10 H 2.157142 2.469672 3.053030 1.092462 0.000000 11 C 2.512737 2.681837 2.729886 1.518591 2.146723 12 H 2.781990 2.498838 3.109743 2.153845 2.479323 13 H 2.741768 3.006783 2.505848 2.156972 3.055547 14 H 3.460160 3.688179 3.722081 2.157607 2.486402 15 C 2.555600 3.437644 2.673265 3.360614 3.776821 16 H 2.826812 3.848021 2.984918 3.118471 3.516568 17 H 2.779145 3.635769 2.454231 3.746299 4.396409 18 H 3.490780 4.243287 3.685771 4.318892 4.568435 19 O 2.418381 2.460649 2.779571 3.804041 4.024650 20 O 2.784671 2.823368 2.635286 4.296879 4.784126 21 O 2.358645 3.287373 2.628932 1.425218 2.040913 22 O 3.617599 4.396636 3.993402 2.309197 2.432391 23 H 4.091480 4.872774 4.251266 2.799874 3.151521 11 12 13 14 15 11 C 0.000000 12 H 1.089237 0.000000 13 H 1.090206 1.768257 0.000000 14 H 1.088075 1.759572 1.774423 0.000000 15 C 4.689694 5.237323 4.761290 5.408323 0.000000 16 H 4.465631 5.185217 4.578756 5.000213 1.086704 17 H 4.845447 5.406733 4.672214 5.640341 1.087761 18 H 5.709758 6.204713 5.836145 6.407338 1.089330 19 O 4.892496 4.929476 5.076931 5.839877 2.421702 20 O 5.142691 5.191378 5.057882 6.170846 2.823530 21 O 2.437452 3.372982 2.720901 2.705664 3.035332 22 O 2.920059 3.859659 3.397795 2.624322 4.248265 23 H 2.997817 4.024523 3.239554 2.549654 4.790036 16 17 18 19 20 16 H 0.000000 17 H 1.767334 0.000000 18 H 1.773566 1.771104 0.000000 19 O 3.371664 2.678814 2.647716 0.000000 20 O 3.823388 2.545405 3.158111 1.295041 0.000000 21 O 2.377971 3.411603 3.987426 4.361990 4.791163 22 O 3.417810 4.734829 5.071797 5.614696 6.163303 23 H 3.946829 5.098945 5.678287 6.226192 6.618928 21 22 23 21 O 0.000000 22 O 1.422139 0.000000 23 H 1.872685 0.960877 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 -0.932204 -0.401317 2.323626 2 6 0 -0.998042 -1.079960 1.473773 3 1 0 -0.099603 -1.693110 1.442856 4 1 0 -1.852923 -1.737654 1.620528 5 6 0 -1.147588 -0.319728 0.169769 6 6 0 -0.130816 0.816718 0.010251 7 1 0 -0.419726 1.618194 0.691623 8 1 0 -0.201687 1.221393 -0.999488 9 6 0 1.322374 0.488032 0.320149 10 1 0 1.409477 0.087827 1.332929 11 6 0 2.211149 1.711335 0.179690 12 1 0 1.918382 2.475220 0.898861 13 1 0 2.126608 2.130879 -0.823000 14 1 0 3.250871 1.454228 0.371467 15 6 0 -1.219347 -1.250455 -1.025602 16 1 0 -0.266675 -1.759218 -1.146021 17 1 0 -1.431492 -0.687027 -1.931563 18 1 0 -2.004634 -1.991048 -0.879020 19 8 0 -2.478067 0.322596 0.318190 20 8 0 -2.814081 1.056009 -0.694890 21 8 0 1.700042 -0.545838 -0.585238 22 8 0 2.933857 -1.099204 -0.144822 23 1 0 3.543208 -0.782524 -0.816900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1835900 0.7695650 0.6891581 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 601.1690419440 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 = 601.1531626014 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002038 0.001264 0.000534 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.185619649 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000010019 0.000245801 0.000284527 2 6 -0.000019276 0.000372378 -0.000077721 3 1 0.000353004 -0.000077947 -0.000126926 4 1 -0.000316491 -0.000174739 0.000048879 5 6 0.000322705 -0.000125055 -0.000230682 6 6 -0.000431788 0.000013125 -0.000539200 7 1 -0.000094012 0.000260960 0.000331563 8 1 -0.000335150 0.000090637 -0.000364321 9 6 -0.000069735 -0.000115851 0.000785095 10 1 0.000051867 -0.000167813 0.000433316 11 6 -0.000315805 -0.000312509 -0.000274920 12 1 -0.000097158 0.000240832 0.000272666 13 1 0.000044902 0.000126464 -0.000322739 14 1 0.000455579 -0.000057023 0.000200504 15 6 0.000015873 -0.000327556 -0.000265426 16 1 -0.000084669 -0.000055623 -0.000041695 17 1 -0.000152929 0.000226650 -0.000290770 18 1 -0.000387978 -0.000171005 0.000056893 19 8 0.000514873 -0.001170449 0.002511279 20 8 -0.000133084 0.001165011 -0.001997262 21 8 0.000146566 0.000098073 -0.000777305 22 8 -0.000190606 -0.000572902 0.001476077 23 1 0.000733333 0.000488541 -0.001091834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511279 RMS 0.000568283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002263402 RMS 0.000401901 Search for a local minimum. Step number 4 out of a maximum of 123 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 2 3 4 DE= -3.76D-05 DEPred=-1.08D-04 R= 3.47D-01 Trust test= 3.47D-01 RLast= 1.63D-01 DXMaxT set to 5.02D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00244 0.00270 0.00375 0.00389 0.00418 Eigenvalues --- 0.00427 0.00515 0.01174 0.03221 0.03880 Eigenvalues --- 0.04421 0.04747 0.04930 0.05576 0.05598 Eigenvalues --- 0.05681 0.05712 0.05766 0.05783 0.06213 Eigenvalues --- 0.07169 0.07557 0.09007 0.12700 0.15006 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16031 0.16175 0.16546 Eigenvalues --- 0.16784 0.18038 0.20108 0.22597 0.24453 Eigenvalues --- 0.25754 0.28006 0.29226 0.29674 0.29895 Eigenvalues --- 0.30475 0.33174 0.34008 0.34056 0.34078 Eigenvalues --- 0.34108 0.34150 0.34166 0.34222 0.34280 Eigenvalues --- 0.34326 0.34362 0.34641 0.35208 0.38234 Eigenvalues --- 0.40948 0.53340 0.61679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.48390189D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59658 0.40342 Iteration 1 RMS(Cart)= 0.02117763 RMS(Int)= 0.00010714 Iteration 2 RMS(Cart)= 0.00022509 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00037 -0.00025 0.00119 0.00094 2.05991 R2 2.05633 0.00034 -0.00016 0.00104 0.00087 2.05720 R3 2.05704 0.00036 -0.00029 0.00123 0.00095 2.05799 R4 2.86638 -0.00006 -0.00107 0.00151 0.00044 2.86682 R5 2.89738 -0.00002 -0.00107 0.00131 0.00023 2.89761 R6 2.86611 0.00065 -0.00115 0.00285 0.00170 2.86781 R7 2.80596 -0.00030 0.00132 -0.00118 0.00014 2.80611 R8 2.06153 0.00042 -0.00009 0.00104 0.00095 2.06248 R9 2.06003 0.00039 -0.00031 0.00127 0.00097 2.06099 R10 2.87576 0.00093 0.00048 0.00111 0.00159 2.87735 R11 2.06445 0.00047 -0.00054 0.00169 0.00115 2.06561 R12 2.86972 0.00006 -0.00131 0.00211 0.00080 2.87053 R13 2.69327 0.00042 0.00046 0.00047 0.00093 2.69420 R14 2.05836 0.00037 -0.00023 0.00122 0.00099 2.05936 R15 2.06019 0.00034 -0.00035 0.00129 0.00093 2.06113 R16 2.05616 0.00049 -0.00034 0.00146 0.00112 2.05728 R17 2.05357 -0.00004 -0.00058 0.00110 0.00052 2.05409 R18 2.05557 0.00039 -0.00034 0.00134 0.00100 2.05657 R19 2.05854 0.00041 -0.00023 0.00121 0.00097 2.05951 R20 2.44727 0.00226 0.00096 0.00194 0.00291 2.45018 R21 2.68745 0.00062 0.00361 -0.00216 0.00145 2.68890 R22 1.81579 0.00139 -0.00044 0.00259 0.00215 1.81795 A1 1.89994 0.00008 0.00013 -0.00010 0.00003 1.89997 A2 1.89508 -0.00001 0.00048 -0.00068 -0.00020 1.89488 A3 1.94372 0.00002 -0.00053 0.00075 0.00022 1.94394 A4 1.88788 0.00013 -0.00014 0.00085 0.00072 1.88860 A5 1.91706 -0.00023 0.00005 -0.00096 -0.00091 1.91616 A6 1.91909 0.00001 0.00002 0.00014 0.00016 1.91925 A7 1.97747 -0.00044 -0.00015 -0.00061 -0.00076 1.97672 A8 1.95483 0.00010 0.00060 0.00132 0.00192 1.95676 A9 1.79181 0.00017 -0.00105 0.00030 -0.00075 1.79107 A10 1.98693 0.00062 0.00292 -0.00115 0.00177 1.98871 A11 1.85873 -0.00033 -0.00235 0.00020 -0.00216 1.85658 A12 1.87743 -0.00019 -0.00069 0.00008 -0.00062 1.87681 A13 1.87963 -0.00028 -0.00196 -0.00025 -0.00222 1.87741 A14 1.90542 -0.00032 0.00022 0.00089 0.00112 1.90654 A15 2.03979 0.00064 0.00176 -0.00148 0.00028 2.04006 A16 1.86355 0.00011 0.00004 -0.00013 -0.00009 1.86346 A17 1.85916 -0.00046 -0.00144 -0.00147 -0.00292 1.85624 A18 1.90804 0.00026 0.00114 0.00241 0.00355 1.91159 A19 1.92202 -0.00005 0.00011 0.00014 0.00026 1.92228 A20 1.94556 -0.00038 -0.00053 -0.00005 -0.00058 1.94499 A21 1.85496 0.00085 0.00205 -0.00093 0.00112 1.85608 A22 1.91154 0.00018 -0.00023 0.00011 -0.00012 1.91142 A23 1.87765 -0.00003 -0.00014 0.00085 0.00070 1.87835 A24 1.95035 -0.00054 -0.00119 -0.00012 -0.00131 1.94905 A25 1.92470 -0.00007 -0.00041 0.00026 -0.00015 1.92455 A26 1.92803 0.00009 -0.00025 0.00097 0.00072 1.92875 A27 1.93115 0.00003 -0.00050 0.00037 -0.00013 1.93102 A28 1.89286 0.00001 0.00025 -0.00015 0.00010 1.89296 A29 1.88197 -0.00004 0.00070 -0.00120 -0.00051 1.88147 A30 1.90407 -0.00002 0.00025 -0.00031 -0.00006 1.90401 A31 1.91045 0.00020 0.00021 0.00053 0.00074 1.91118 A32 1.92601 -0.00009 -0.00051 0.00027 -0.00024 1.92577 A33 1.92331 -0.00012 -0.00043 0.00007 -0.00036 1.92295 A34 1.89777 0.00001 0.00023 0.00000 0.00024 1.89801 A35 1.90561 0.00000 0.00034 -0.00017 0.00017 1.90578 A36 1.90035 0.00001 0.00018 -0.00072 -0.00054 1.89982 A37 1.98152 -0.00118 -0.00115 -0.00186 -0.00300 1.97852 A38 1.89171 -0.00051 -0.00126 -0.00120 -0.00246 1.88925 A39 1.77760 -0.00036 -0.00186 -0.00086 -0.00272 1.77488 D1 0.84966 -0.00035 -0.00441 0.00523 0.00082 0.85048 D2 3.12639 0.00021 0.00013 0.00426 0.00440 3.13079 D3 -1.14762 0.00013 -0.00099 0.00509 0.00411 -1.14351 D4 -1.25649 -0.00031 -0.00426 0.00550 0.00124 -1.25525 D5 1.02023 0.00025 0.00028 0.00454 0.00482 1.02506 D6 3.02941 0.00017 -0.00083 0.00537 0.00454 3.03395 D7 2.95107 -0.00034 -0.00414 0.00496 0.00082 2.95189 D8 -1.05539 0.00023 0.00041 0.00399 0.00440 -1.05099 D9 0.95379 0.00014 -0.00071 0.00482 0.00411 0.95790 D10 -1.26568 0.00007 -0.01068 -0.01368 -0.02437 -1.29005 D11 3.00040 0.00026 -0.00980 -0.01385 -0.02365 2.97676 D12 0.82444 -0.00032 -0.01292 -0.01676 -0.02968 0.79477 D13 2.75696 -0.00023 -0.01412 -0.01394 -0.02806 2.72890 D14 0.73986 -0.00004 -0.01323 -0.01411 -0.02734 0.71252 D15 -1.43610 -0.00062 -0.01635 -0.01702 -0.03337 -1.46947 D16 0.69112 -0.00014 -0.01338 -0.01351 -0.02689 0.66423 D17 -1.32598 0.00005 -0.01249 -0.01368 -0.02617 -1.35215 D18 2.78125 -0.00053 -0.01561 -0.01659 -0.03220 2.74905 D19 -1.15808 0.00007 0.00149 -0.00206 -0.00057 -1.15865 D20 3.03717 -0.00001 0.00139 -0.00256 -0.00117 3.03599 D21 0.93785 0.00012 0.00177 -0.00189 -0.00012 0.93773 D22 1.11378 0.00009 0.00449 -0.00274 0.00174 1.11552 D23 -0.97416 0.00001 0.00439 -0.00325 0.00114 -0.97302 D24 -3.07347 0.00014 0.00477 -0.00257 0.00219 -3.07128 D25 -3.11430 -0.00008 0.00282 -0.00312 -0.00030 -3.11461 D26 1.08094 -0.00015 0.00272 -0.00363 -0.00091 1.08003 D27 -1.01838 -0.00002 0.00310 -0.00295 0.00015 -1.01823 D28 3.12551 -0.00026 -0.00155 -0.00529 -0.00684 3.11867 D29 1.04334 0.00030 0.00009 -0.00482 -0.00473 1.03861 D30 -1.09313 -0.00015 -0.00166 -0.00362 -0.00528 -1.09841 D31 -0.97414 0.00013 0.01373 -0.00111 0.01261 -0.96153 D32 -3.09952 0.00020 0.01430 -0.00132 0.01297 -3.08655 D33 1.05466 0.00054 0.01475 -0.00056 0.01419 1.06885 D34 1.12687 -0.00017 0.01121 -0.00351 0.00770 1.13457 D35 -0.99851 -0.00010 0.01178 -0.00372 0.00806 -0.99045 D36 -3.12752 0.00024 0.01223 -0.00295 0.00928 -3.11823 D37 3.13441 -0.00016 0.01106 -0.00325 0.00780 -3.14097 D38 1.00903 -0.00009 0.01163 -0.00346 0.00816 1.01720 D39 -1.11997 0.00025 0.01208 -0.00270 0.00939 -1.11059 D40 1.09409 -0.00022 0.00056 -0.00410 -0.00354 1.09055 D41 -0.99808 -0.00025 0.00066 -0.00469 -0.00403 -1.00211 D42 -3.10847 -0.00029 0.00085 -0.00519 -0.00434 -3.11282 D43 -1.03735 -0.00001 0.00092 -0.00432 -0.00340 -1.04075 D44 -3.12952 -0.00004 0.00103 -0.00492 -0.00389 -3.13341 D45 1.04327 -0.00009 0.00121 -0.00542 -0.00420 1.03907 D46 -3.11620 0.00025 0.00200 -0.00538 -0.00338 -3.11958 D47 1.07481 0.00022 0.00211 -0.00597 -0.00387 1.07095 D48 -1.03558 0.00017 0.00229 -0.00647 -0.00418 -1.03976 D49 -2.91275 -0.00031 -0.00101 -0.00420 -0.00521 -2.91796 D50 -0.85432 0.00005 0.00011 -0.00409 -0.00398 -0.85831 D51 1.24448 -0.00008 -0.00098 -0.00347 -0.00446 1.24002 D52 -1.90944 -0.00007 -0.03241 0.03793 0.00552 -1.90392 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.069863 0.001800 NO RMS Displacement 0.021191 0.001200 NO Predicted change in Energy=-5.064490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.920341 -0.353219 2.335604 2 6 0 -1.001657 -1.050254 1.501486 3 1 0 -0.108922 -1.672678 1.474697 4 1 0 -1.861815 -1.696102 1.671839 5 6 0 -1.156977 -0.317983 0.181976 6 6 0 -0.129376 0.803287 -0.012835 7 1 0 -0.418844 1.631788 0.635999 8 1 0 -0.188641 1.170880 -1.037939 9 6 0 1.318370 0.477354 0.328043 10 1 0 1.389234 0.107103 1.354054 11 6 0 2.214555 1.692838 0.164139 12 1 0 1.912262 2.480521 0.853892 13 1 0 2.149792 2.080977 -0.853103 14 1 0 3.250200 1.438308 0.382886 15 6 0 -1.256645 -1.273073 -0.993146 16 1 0 -0.312594 -1.797816 -1.115368 17 1 0 -1.473495 -0.725487 -1.908297 18 1 0 -2.050645 -1.999470 -0.820880 19 8 0 -2.476934 0.345396 0.332477 20 8 0 -2.809718 1.066568 -0.692356 21 8 0 1.706200 -0.583837 -0.541504 22 8 0 2.935120 -1.121872 -0.067234 23 1 0 3.552776 -0.819852 -0.740109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090056 0.000000 3 H 1.772155 1.088626 0.000000 4 H 1.769263 1.089042 1.764100 0.000000 5 C 2.166876 1.517054 2.145867 2.148418 0.000000 6 C 2.734648 2.547480 2.888524 3.476552 1.533350 7 H 2.660904 2.877862 3.423297 3.772265 2.133679 8 H 3.773467 3.470319 3.795460 4.285090 2.154665 9 C 3.119612 3.015473 2.823936 4.079617 2.604082 10 H 2.551367 2.660370 2.329516 3.731200 2.835076 11 C 4.327722 4.433629 4.294508 5.511339 3.925678 12 H 4.271908 4.623491 4.660434 5.688311 4.207532 13 H 5.051621 5.027954 4.960884 6.060911 4.214394 14 H 4.941264 5.051979 4.706802 6.133402 4.748488 15 C 3.469842 2.517510 2.750855 2.765381 1.517577 16 H 3.790175 2.807416 2.601073 3.190448 2.141492 17 H 4.295958 3.457560 3.768803 3.729646 2.153017 18 H 3.735119 2.719333 3.024360 2.518201 2.152152 19 O 2.631266 2.343259 3.314329 2.517931 1.484927 20 O 3.841104 3.544427 4.415189 3.757696 2.326583 21 O 3.902518 3.424009 2.923235 4.343587 2.965111 22 O 4.607498 4.238423 3.456462 5.134657 4.177751 23 H 5.448535 5.081407 4.363566 5.991920 4.825338 6 7 8 9 10 6 C 0.000000 7 H 1.091417 0.000000 8 H 1.090630 1.751427 0.000000 9 C 1.522629 2.108427 2.148945 0.000000 10 H 2.158526 2.471722 3.056622 1.093072 0.000000 11 C 2.513292 2.676036 2.737294 1.519017 2.147465 12 H 2.780759 2.490357 3.115762 2.154508 2.481297 13 H 2.744658 3.002846 2.516090 2.158234 3.057150 14 H 3.461414 3.682850 3.730400 2.158334 2.485653 15 C 2.557932 3.434275 2.667499 3.382342 3.796697 16 H 2.831057 3.852371 2.972292 3.149584 3.552883 17 H 2.781470 3.625255 2.450425 3.773930 4.419429 18 H 3.492800 4.239258 3.683110 4.336467 4.582657 19 O 2.416595 2.445949 2.792086 3.797600 4.005952 20 O 2.777642 2.792898 2.645818 4.292959 4.768601 21 O 2.360708 3.288057 2.629810 1.425711 2.042304 22 O 3.619438 4.396163 3.994604 2.308170 2.433147 23 H 4.089224 4.866002 4.248519 2.795758 3.150505 11 12 13 14 15 11 C 0.000000 12 H 1.089764 0.000000 13 H 1.090701 1.769149 0.000000 14 H 1.088667 1.760152 1.775272 0.000000 15 C 4.710113 5.248142 4.782580 5.436608 0.000000 16 H 4.495363 5.208852 4.601865 5.040909 1.086980 17 H 4.872883 5.419550 4.702965 5.678452 1.088290 18 H 5.726721 6.211265 5.856172 6.431666 1.089846 19 O 4.884056 4.908734 5.081774 5.830700 2.421946 20 O 5.135087 5.165969 5.064741 6.165788 2.824257 21 O 2.437131 3.373409 2.719394 2.706936 3.075301 22 O 2.914676 3.856416 3.390069 2.618473 4.295471 23 H 2.986990 4.015544 3.224273 2.540070 4.837351 16 17 18 19 20 16 H 0.000000 17 H 1.768139 0.000000 18 H 1.774319 1.771613 0.000000 19 O 3.372533 2.678572 2.647707 0.000000 20 O 3.823514 2.544693 3.161218 1.296579 0.000000 21 O 2.424581 3.463906 4.024419 4.373319 4.810416 22 O 3.478956 4.794009 5.118204 5.621652 6.179256 23 H 4.004787 5.161101 5.726809 6.234231 6.636429 21 22 23 21 O 0.000000 22 O 1.422905 0.000000 23 H 1.872162 0.962016 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 -0.899109 -0.414119 2.312813 2 6 0 -0.980072 -1.090010 1.461439 3 1 0 -0.082568 -1.704226 1.413135 4 1 0 -1.833948 -1.747045 1.620228 5 6 0 -1.149521 -0.325185 0.162293 6 6 0 -0.132170 0.809097 -0.009652 7 1 0 -0.424185 1.618167 0.662155 8 1 0 -0.200802 1.202557 -1.024518 9 6 0 1.320248 0.486296 0.313892 10 1 0 1.400506 0.090250 1.329525 11 6 0 2.205630 1.712884 0.176078 12 1 0 1.901373 2.479990 0.887810 13 1 0 2.131384 2.126635 -0.830364 14 1 0 3.244631 1.461251 0.381880 15 6 0 -1.248908 -1.250376 -1.036533 16 1 0 -0.301472 -1.764061 -1.178019 17 1 0 -1.475868 -0.681116 -1.935871 18 1 0 -2.035971 -1.987439 -0.878319 19 8 0 -2.473775 0.323287 0.337915 20 8 0 -2.818742 1.067955 -0.665869 21 8 0 1.711099 -0.548873 -0.585170 22 8 0 2.947237 -1.088931 -0.132445 23 1 0 3.558224 -0.764594 -0.801009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1881337 0.7678833 0.6867555 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 600.8029823733 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 = 600.7871061662 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001464 -0.001483 -0.000336 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -537.185663973 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000052494 0.000057083 -0.000022932 2 6 -0.000058484 -0.000057305 -0.000109862 3 1 0.000038935 0.000019280 -0.000049459 4 1 -0.000048572 0.000010625 -0.000002084 5 6 -0.000027125 0.000057415 0.000115480 6 6 0.000114361 0.000143146 -0.000190838 7 1 -0.000028004 0.000028831 0.000027014 8 1 0.000005516 -0.000010571 0.000038702 9 6 -0.000213643 0.000148926 0.000205974 10 1 0.000014967 0.000019733 -0.000047940 11 6 -0.000131367 -0.000141021 -0.000124116 12 1 -0.000006320 0.000005809 0.000033080 13 1 0.000001082 -0.000010214 -0.000021510 14 1 0.000075005 0.000051362 0.000094901 15 6 0.000105336 0.000058678 0.000018419 16 1 0.000037851 -0.000026479 0.000044791 17 1 -0.000056228 0.000103997 0.000042807 18 1 -0.000006814 -0.000036623 0.000015796 19 8 0.000189620 -0.000669664 0.000929614 20 8 -0.000125459 0.000479991 -0.000829193 21 8 -0.000205243 -0.000014576 -0.000134787 22 8 0.000148873 -0.000167803 0.000135592 23 1 0.000228207 -0.000050621 -0.000169448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929614 RMS 0.000202860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953829 RMS 0.000133625 Search for a local minimum. Step number 5 out of a maximum of 123 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 2 3 4 5 DE= -4.43D-05 DEPred=-5.06D-05 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 8.4392D-01 2.7890D-01 Trust test= 8.75D-01 RLast= 9.30D-02 DXMaxT set to 5.02D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00255 0.00273 0.00378 0.00396 0.00417 Eigenvalues --- 0.00465 0.00582 0.01164 0.03243 0.03899 Eigenvalues --- 0.04428 0.04754 0.04928 0.05577 0.05583 Eigenvalues --- 0.05672 0.05706 0.05765 0.05778 0.06226 Eigenvalues --- 0.07235 0.07601 0.09003 0.12704 0.15165 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16137 0.16206 0.16568 Eigenvalues --- 0.16830 0.18233 0.20134 0.23003 0.25216 Eigenvalues --- 0.25724 0.28164 0.29606 0.29761 0.30441 Eigenvalues --- 0.30924 0.32922 0.34012 0.34052 0.34076 Eigenvalues --- 0.34110 0.34150 0.34165 0.34229 0.34287 Eigenvalues --- 0.34313 0.34363 0.34737 0.35570 0.38314 Eigenvalues --- 0.41763 0.51934 0.58942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.73817426D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86341 0.06355 0.07304 Iteration 1 RMS(Cart)= 0.00516375 RMS(Int)= 0.00005443 Iteration 2 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00001 -0.00017 0.00036 0.00019 2.06009 R2 2.05720 0.00002 -0.00015 0.00035 0.00020 2.05740 R3 2.05799 0.00003 -0.00018 0.00041 0.00023 2.05822 R4 2.86682 -0.00019 -0.00025 -0.00022 -0.00048 2.86634 R5 2.89761 0.00003 -0.00023 0.00029 0.00006 2.89767 R6 2.86781 -0.00016 -0.00044 0.00026 -0.00018 2.86762 R7 2.80611 -0.00013 0.00022 -0.00060 -0.00038 2.80572 R8 2.06248 0.00005 -0.00015 0.00041 0.00026 2.06274 R9 2.06099 -0.00004 -0.00019 0.00025 0.00006 2.06106 R10 2.87735 -0.00006 -0.00013 0.00016 0.00003 2.87738 R11 2.06561 -0.00005 -0.00025 0.00033 0.00008 2.06568 R12 2.87053 -0.00011 -0.00035 0.00016 -0.00019 2.87034 R13 2.69420 0.00032 -0.00004 0.00083 0.00079 2.69499 R14 2.05936 0.00003 -0.00018 0.00041 0.00023 2.05959 R15 2.06113 0.00002 -0.00019 0.00038 0.00019 2.06132 R16 2.05728 0.00008 -0.00022 0.00059 0.00037 2.05766 R17 2.05409 0.00004 -0.00018 0.00037 0.00019 2.05429 R18 2.05657 0.00003 -0.00020 0.00043 0.00023 2.05680 R19 2.05951 0.00003 -0.00017 0.00041 0.00023 2.05974 R20 2.45018 0.00095 -0.00022 0.00197 0.00174 2.45192 R21 2.68890 0.00040 0.00046 0.00058 0.00103 2.68993 R22 1.81795 0.00025 -0.00037 0.00113 0.00075 1.81870 A1 1.89997 0.00007 0.00002 0.00038 0.00040 1.90037 A2 1.89488 0.00002 0.00011 -0.00018 -0.00007 1.89481 A3 1.94394 -0.00008 -0.00013 -0.00032 -0.00044 1.94350 A4 1.88860 0.00005 -0.00012 0.00071 0.00058 1.88918 A5 1.91616 -0.00006 0.00013 -0.00053 -0.00040 1.91576 A6 1.91925 -0.00001 -0.00002 -0.00002 -0.00004 1.91922 A7 1.97672 0.00011 0.00008 0.00043 0.00051 1.97722 A8 1.95676 0.00003 -0.00015 0.00036 0.00021 1.95697 A9 1.79107 -0.00008 -0.00009 -0.00016 -0.00025 1.79082 A10 1.98871 -0.00017 0.00029 -0.00107 -0.00079 1.98792 A11 1.85658 0.00009 -0.00013 0.00068 0.00055 1.85712 A12 1.87681 0.00002 -0.00004 -0.00014 -0.00018 1.87663 A13 1.87741 0.00007 -0.00005 0.00024 0.00019 1.87759 A14 1.90654 0.00007 -0.00011 0.00021 0.00010 1.90664 A15 2.04006 -0.00026 0.00028 -0.00142 -0.00114 2.03893 A16 1.86346 -0.00004 0.00002 0.00020 0.00022 1.86368 A17 1.85624 0.00010 0.00014 0.00016 0.00030 1.85653 A18 1.91159 0.00006 -0.00028 0.00072 0.00044 1.91203 A19 1.92228 0.00003 -0.00001 0.00022 0.00020 1.92248 A20 1.94499 -0.00005 -0.00002 -0.00038 -0.00040 1.94459 A21 1.85608 -0.00004 0.00022 -0.00045 -0.00023 1.85585 A22 1.91142 0.00000 -0.00003 0.00016 0.00013 1.91155 A23 1.87835 0.00000 -0.00012 0.00044 0.00032 1.87867 A24 1.94905 0.00006 -0.00004 0.00003 -0.00001 1.94904 A25 1.92455 -0.00004 -0.00005 -0.00033 -0.00039 1.92416 A26 1.92875 -0.00001 -0.00014 0.00032 0.00018 1.92893 A27 1.93102 0.00008 -0.00007 0.00048 0.00041 1.93143 A28 1.89296 0.00002 0.00003 0.00006 0.00009 1.89305 A29 1.88147 -0.00005 0.00020 -0.00076 -0.00057 1.88090 A30 1.90401 0.00000 0.00005 0.00021 0.00026 1.90427 A31 1.91118 -0.00002 -0.00006 0.00010 0.00004 1.91122 A32 1.92577 -0.00015 -0.00006 -0.00079 -0.00085 1.92493 A33 1.92295 0.00003 -0.00003 0.00007 0.00004 1.92300 A34 1.89801 0.00010 0.00001 0.00064 0.00065 1.89866 A35 1.90578 0.00000 0.00004 0.00001 0.00005 1.90583 A36 1.89982 0.00005 0.00011 -0.00002 0.00008 1.89990 A37 1.97852 -0.00036 0.00020 -0.00201 -0.00180 1.97672 A38 1.88925 0.00042 0.00011 0.00076 0.00087 1.89012 A39 1.77488 0.00020 0.00004 0.00045 0.00048 1.77537 D1 0.85048 0.00009 -0.00091 0.00367 0.00276 0.85324 D2 3.13079 -0.00001 -0.00058 0.00287 0.00230 3.13309 D3 -1.14351 -0.00002 -0.00074 0.00278 0.00204 -1.14147 D4 -1.25525 0.00009 -0.00094 0.00375 0.00281 -1.25244 D5 1.02506 -0.00002 -0.00061 0.00295 0.00235 1.02741 D6 3.03395 -0.00002 -0.00077 0.00286 0.00209 3.03604 D7 2.95189 0.00006 -0.00086 0.00322 0.00236 2.95425 D8 -1.05099 -0.00004 -0.00053 0.00242 0.00190 -1.04909 D9 0.95790 -0.00005 -0.00069 0.00233 0.00164 0.95954 D10 -1.29005 0.00001 0.00139 -0.00065 0.00074 -1.28930 D11 2.97676 -0.00002 0.00146 -0.00113 0.00033 2.97708 D12 0.79477 0.00003 0.00171 -0.00118 0.00053 0.79530 D13 2.72890 0.00002 0.00128 -0.00058 0.00070 2.72960 D14 0.71252 -0.00002 0.00134 -0.00106 0.00028 0.71280 D15 -1.46947 0.00004 0.00160 -0.00111 0.00049 -1.46898 D16 0.66423 0.00003 0.00125 -0.00023 0.00102 0.66525 D17 -1.35215 0.00000 0.00131 -0.00071 0.00060 -1.35155 D18 2.74905 0.00005 0.00157 -0.00077 0.00080 2.74985 D19 -1.15865 -0.00004 0.00035 -0.00227 -0.00193 -1.16057 D20 3.03599 -0.00005 0.00041 -0.00264 -0.00223 3.03377 D21 0.93773 -0.00004 0.00034 -0.00215 -0.00181 0.93592 D22 1.11552 0.00000 0.00057 -0.00230 -0.00173 1.11380 D23 -0.97302 -0.00002 0.00064 -0.00267 -0.00203 -0.97505 D24 -3.07128 0.00000 0.00056 -0.00218 -0.00161 -3.07290 D25 -3.11461 0.00003 0.00055 -0.00219 -0.00163 -3.11624 D26 1.08003 0.00001 0.00062 -0.00255 -0.00193 1.07810 D27 -1.01823 0.00003 0.00054 -0.00206 -0.00152 -1.01975 D28 3.11867 0.00006 0.00065 0.00288 0.00353 3.12220 D29 1.03861 -0.00008 0.00066 0.00218 0.00284 1.04146 D30 -1.09841 0.00006 0.00042 0.00315 0.00357 -1.09484 D31 -0.96153 -0.00003 0.00076 -0.00252 -0.00176 -0.96329 D32 -3.08655 -0.00002 0.00082 -0.00262 -0.00180 -3.08835 D33 1.06885 -0.00004 0.00073 -0.00214 -0.00141 1.06744 D34 1.13457 -0.00002 0.00098 -0.00299 -0.00202 1.13256 D35 -0.99045 -0.00001 0.00103 -0.00309 -0.00206 -0.99251 D36 -3.11823 -0.00003 0.00095 -0.00261 -0.00167 -3.11990 D37 -3.14097 0.00002 0.00094 -0.00232 -0.00138 3.14083 D38 1.01720 0.00003 0.00099 -0.00241 -0.00142 1.01577 D39 -1.11059 0.00001 0.00091 -0.00194 -0.00103 -1.11162 D40 1.09055 0.00001 0.00058 -0.00477 -0.00418 1.08637 D41 -1.00211 0.00002 0.00067 -0.00483 -0.00416 -1.00627 D42 -3.11282 -0.00003 0.00075 -0.00563 -0.00488 -3.11770 D43 -1.04075 0.00000 0.00063 -0.00490 -0.00427 -1.04501 D44 -3.13341 0.00001 0.00072 -0.00496 -0.00424 -3.13765 D45 1.03907 -0.00004 0.00079 -0.00576 -0.00496 1.03410 D46 -3.11958 -0.00004 0.00082 -0.00557 -0.00475 -3.12433 D47 1.07095 -0.00003 0.00091 -0.00563 -0.00473 1.06622 D48 -1.03976 -0.00007 0.00099 -0.00643 -0.00544 -1.04521 D49 -2.91796 -0.00004 0.00053 -0.00254 -0.00202 -2.91997 D50 -0.85831 -0.00002 0.00056 -0.00230 -0.00174 -0.86005 D51 1.24002 0.00002 0.00043 -0.00180 -0.00137 1.23865 D52 -1.90392 -0.00016 -0.00662 -0.01764 -0.02426 -1.92819 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.035577 0.001800 NO RMS Displacement 0.005166 0.001200 NO Predicted change in Energy=-5.638342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.924296 -0.353008 2.336516 2 6 0 -1.001580 -1.050032 1.501878 3 1 0 -0.106590 -1.669437 1.476056 4 1 0 -1.860309 -1.698553 1.670063 5 6 0 -1.156474 -0.317277 0.182877 6 6 0 -0.129943 0.805138 -0.011226 7 1 0 -0.420004 1.633098 0.638267 8 1 0 -0.189300 1.173223 -1.036183 9 6 0 1.317655 0.478810 0.329969 10 1 0 1.388548 0.109418 1.356331 11 6 0 2.213905 1.693944 0.164760 12 1 0 1.908765 2.483760 0.851005 13 1 0 2.152425 2.078711 -0.854075 14 1 0 3.249121 1.441076 0.388390 15 6 0 -1.253827 -1.271471 -0.993040 16 1 0 -0.308316 -1.793616 -1.116013 17 1 0 -1.472696 -0.722798 -1.907206 18 1 0 -2.045977 -2.000205 -0.821346 19 8 0 -2.477416 0.343851 0.332641 20 8 0 -2.810484 1.061859 -0.695483 21 8 0 1.704941 -0.583346 -0.539327 22 8 0 2.935435 -1.121088 -0.067170 23 1 0 3.548321 -0.838679 -0.753361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090154 0.000000 3 H 1.772574 1.088731 0.000000 4 H 1.769399 1.089165 1.764658 0.000000 5 C 2.166413 1.516802 2.145438 2.148262 0.000000 6 C 2.735725 2.547723 2.887226 3.476976 1.533381 7 H 2.661387 2.878062 3.421528 3.773457 2.133947 8 H 3.774216 3.470507 3.794589 4.285223 2.154791 9 C 3.121618 3.014893 2.820807 4.078752 2.603211 10 H 2.554183 2.660493 2.326821 3.731254 2.834819 11 C 4.330686 4.433580 4.291448 5.511278 3.924894 12 H 4.275539 4.624006 4.658475 5.689334 4.205698 13 H 5.055624 5.028647 4.957950 6.061437 4.214835 14 H 4.942807 5.051132 4.703095 6.132392 4.747980 15 C 3.469598 2.517396 2.751539 2.764478 1.517480 16 H 3.791403 2.808360 2.602871 3.190601 2.141509 17 H 4.294958 3.457005 3.769461 3.728162 2.152415 18 H 3.734103 2.718633 3.024680 2.516463 2.152191 19 O 2.629317 2.342674 3.313841 2.518121 1.484725 20 O 3.840908 3.544096 4.414363 3.757461 2.325786 21 O 3.903385 3.421925 2.919419 4.340057 2.963118 22 O 4.611419 4.238756 3.454874 5.133284 4.177602 23 H 5.457794 5.082555 4.361058 5.988793 4.825297 6 7 8 9 10 6 C 0.000000 7 H 1.091556 0.000000 8 H 1.090664 1.751711 0.000000 9 C 1.522644 2.108765 2.149301 0.000000 10 H 2.158715 2.471452 3.057026 1.093112 0.000000 11 C 2.512881 2.676824 2.736569 1.518917 2.147504 12 H 2.778047 2.488383 3.111408 2.154232 2.482636 13 H 2.746194 3.007166 2.517289 2.158352 3.057370 14 H 3.461529 3.682634 3.731474 2.158687 2.484342 15 C 2.557221 3.434086 2.666760 3.380290 3.795859 16 H 2.829468 3.851277 2.970298 3.146199 3.551531 17 H 2.780704 3.624616 2.449630 3.772914 4.419273 18 H 3.492482 4.239711 3.682941 4.334174 4.581348 19 O 2.416953 2.447143 2.792314 3.797471 4.006067 20 O 2.778384 2.796354 2.645579 4.293371 4.769586 21 O 2.360842 3.288578 2.630694 1.426128 2.042926 22 O 3.620776 4.397972 3.995850 2.309676 2.435849 23 H 4.096647 4.877900 4.254121 2.808068 3.164538 11 12 13 14 15 11 C 0.000000 12 H 1.089886 0.000000 13 H 1.090803 1.769388 0.000000 14 H 1.088864 1.760045 1.775681 0.000000 15 C 4.707372 5.244450 4.779705 5.435329 0.000000 16 H 4.490551 5.203898 4.595516 5.038038 1.087082 17 H 4.870802 5.415166 4.700961 5.678704 1.088414 18 H 5.724136 6.208276 5.853649 6.429926 1.089970 19 O 4.884611 4.907799 5.084629 5.830973 2.421543 20 O 5.136539 5.165728 5.068491 6.167448 2.820665 21 O 2.437382 3.373679 2.717693 2.709878 3.071429 22 O 2.915270 3.859019 3.386892 2.621186 4.292990 23 H 3.006291 4.037416 3.235711 2.567176 4.827564 16 17 18 19 20 16 H 0.000000 17 H 1.768733 0.000000 18 H 1.774534 1.771866 0.000000 19 O 3.372293 2.676587 2.648099 0.000000 20 O 3.819872 2.538297 3.158567 1.297501 0.000000 21 O 2.418786 3.462357 4.019504 4.371743 4.808341 22 O 3.474808 4.793328 5.114303 5.621820 6.178643 23 H 3.989620 5.153193 5.714012 6.235967 6.637002 21 22 23 21 O 0.000000 22 O 1.423452 0.000000 23 H 1.873247 0.962414 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 -0.902573 -0.412581 2.313871 2 6 0 -0.979827 -1.088834 1.462313 3 1 0 -0.080227 -1.700253 1.415167 4 1 0 -1.832374 -1.748211 1.619368 5 6 0 -1.148956 -0.324160 0.163330 6 6 0 -0.132473 0.810934 -0.008659 7 1 0 -0.424763 1.619847 0.663443 8 1 0 -0.201326 1.204379 -1.023553 9 6 0 1.319800 0.487585 0.315058 10 1 0 1.400208 0.092891 1.331249 11 6 0 2.205473 1.713599 0.175122 12 1 0 1.898640 2.483330 0.883090 13 1 0 2.134406 2.123547 -0.833215 14 1 0 3.244053 1.463384 0.385764 15 6 0 -1.246484 -1.249007 -1.035790 16 1 0 -0.297752 -1.760338 -1.177903 17 1 0 -1.475531 -0.679113 -1.934346 18 1 0 -2.031808 -1.988129 -0.877680 19 8 0 -2.474009 0.322443 0.338108 20 8 0 -2.819304 1.063591 -0.669354 21 8 0 1.709710 -0.549100 -0.583327 22 8 0 2.947384 -1.088832 -0.132697 23 1 0 3.553598 -0.784271 -0.815330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1884231 0.7679756 0.6870287 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 600.8142201637 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 = 600.7983513382 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 0.000047 -0.000112 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.185667894 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000014106 -0.000012021 -0.000039934 2 6 0.000031409 -0.000080899 0.000003164 3 1 -0.000059913 0.000014858 0.000018189 4 1 0.000046202 0.000038994 -0.000014698 5 6 -0.000170876 -0.000000068 0.000061264 6 6 0.000029928 0.000014174 -0.000023173 7 1 0.000025594 -0.000042295 -0.000024256 8 1 0.000023814 -0.000034029 0.000069884 9 6 0.000185434 0.000125816 -0.000016195 10 1 0.000000990 0.000015108 -0.000075898 11 6 0.000090417 -0.000055461 0.000037167 12 1 -0.000024274 -0.000015512 -0.000029349 13 1 -0.000007908 -0.000046054 0.000053781 14 1 -0.000070115 -0.000011989 -0.000037960 15 6 0.000055444 -0.000055299 -0.000058032 16 1 -0.000040123 0.000022528 0.000036578 17 1 -0.000002801 -0.000010390 0.000080834 18 1 0.000039695 0.000019171 -0.000010450 19 8 0.000139252 -0.000119087 0.000045972 20 8 -0.000116486 0.000156661 -0.000099487 21 8 -0.000161321 0.000019310 -0.000146641 22 8 0.000214057 0.000023414 0.000051999 23 1 -0.000214316 0.000033072 0.000117239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214316 RMS 0.000076819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385510 RMS 0.000065111 Search for a local minimum. Step number 6 out of a maximum of 123 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 2 3 4 5 6 DE= -3.92D-06 DEPred=-5.64D-06 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 8.4392D-01 9.2319D-02 Trust test= 6.95D-01 RLast= 3.08D-02 DXMaxT set to 5.02D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00239 0.00275 0.00365 0.00397 0.00419 Eigenvalues --- 0.00463 0.00695 0.01148 0.03249 0.03906 Eigenvalues --- 0.04456 0.04753 0.04958 0.05562 0.05605 Eigenvalues --- 0.05700 0.05709 0.05762 0.05779 0.06229 Eigenvalues --- 0.07219 0.07593 0.09000 0.12710 0.15588 Eigenvalues --- 0.15833 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16045 0.16061 0.16390 0.16470 Eigenvalues --- 0.16850 0.18163 0.20338 0.23680 0.25304 Eigenvalues --- 0.26850 0.28976 0.29598 0.29939 0.30615 Eigenvalues --- 0.31207 0.33452 0.34012 0.34050 0.34091 Eigenvalues --- 0.34117 0.34150 0.34185 0.34250 0.34310 Eigenvalues --- 0.34354 0.34418 0.34796 0.36589 0.38267 Eigenvalues --- 0.42581 0.52271 0.55794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.86964242D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79167 0.23033 -0.00261 -0.01938 Iteration 1 RMS(Cart)= 0.00245815 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 -0.00004 -0.00001 -0.00004 -0.00005 2.06004 R2 2.05740 -0.00006 -0.00001 -0.00008 -0.00009 2.05731 R3 2.05822 -0.00006 -0.00001 -0.00008 -0.00009 2.05813 R4 2.86634 -0.00001 0.00016 -0.00024 -0.00008 2.86626 R5 2.89767 0.00009 0.00004 0.00030 0.00035 2.89802 R6 2.86762 -0.00003 0.00013 -0.00019 -0.00005 2.86757 R7 2.80572 -0.00001 0.00002 -0.00012 -0.00010 2.80562 R8 2.06274 -0.00005 -0.00003 -0.00003 -0.00006 2.06268 R9 2.06106 -0.00008 0.00002 -0.00019 -0.00017 2.06089 R10 2.87738 -0.00002 0.00001 0.00005 0.00006 2.87744 R11 2.06568 -0.00008 0.00004 -0.00020 -0.00017 2.06552 R12 2.87034 -0.00011 0.00012 -0.00042 -0.00030 2.87003 R13 2.69499 -0.00012 -0.00017 0.00013 -0.00003 2.69496 R14 2.05959 -0.00002 -0.00002 0.00001 -0.00001 2.05958 R15 2.06132 -0.00007 0.00000 -0.00011 -0.00011 2.06121 R16 2.05766 -0.00007 -0.00004 -0.00005 -0.00008 2.05757 R17 2.05429 -0.00005 0.00000 -0.00010 -0.00010 2.05419 R18 2.05680 -0.00007 -0.00001 -0.00011 -0.00012 2.05669 R19 2.05974 -0.00004 -0.00002 -0.00003 -0.00005 2.05970 R20 2.45192 0.00019 -0.00035 0.00092 0.00057 2.45250 R21 2.68993 0.00003 -0.00036 0.00065 0.00029 2.69023 R22 1.81870 -0.00021 -0.00009 -0.00007 -0.00016 1.81854 A1 1.90037 0.00000 -0.00009 0.00025 0.00017 1.90054 A2 1.89481 0.00001 -0.00001 -0.00004 -0.00005 1.89476 A3 1.94350 -0.00003 0.00012 -0.00034 -0.00022 1.94328 A4 1.88918 -0.00001 -0.00010 0.00012 0.00002 1.88921 A5 1.91576 0.00004 0.00006 0.00014 0.00020 1.91596 A6 1.91922 -0.00001 0.00001 -0.00012 -0.00011 1.91911 A7 1.97722 0.00006 -0.00012 0.00043 0.00031 1.97754 A8 1.95697 -0.00004 -0.00003 -0.00024 -0.00027 1.95670 A9 1.79082 -0.00002 0.00009 -0.00015 -0.00006 1.79076 A10 1.98792 -0.00004 0.00006 -0.00038 -0.00031 1.98761 A11 1.85712 -0.00001 -0.00005 0.00017 0.00013 1.85725 A12 1.87663 0.00005 0.00006 0.00021 0.00026 1.87689 A13 1.87759 -0.00001 0.00001 0.00006 0.00006 1.87766 A14 1.90664 -0.00003 -0.00001 -0.00016 -0.00016 1.90647 A15 2.03893 0.00010 0.00016 0.00018 0.00034 2.03926 A16 1.86368 0.00002 -0.00005 0.00007 0.00002 1.86370 A17 1.85653 -0.00003 -0.00006 0.00001 -0.00004 1.85649 A18 1.91203 -0.00005 -0.00007 -0.00015 -0.00022 1.91181 A19 1.92248 -0.00002 -0.00004 0.00004 0.00000 1.92248 A20 1.94459 0.00008 0.00010 0.00019 0.00028 1.94487 A21 1.85585 -0.00002 -0.00003 0.00014 0.00011 1.85597 A22 1.91155 -0.00002 -0.00002 -0.00005 -0.00007 1.91149 A23 1.87867 0.00001 -0.00004 -0.00011 -0.00015 1.87852 A24 1.94904 -0.00004 0.00003 -0.00022 -0.00019 1.94885 A25 1.92416 -0.00001 0.00010 -0.00017 -0.00008 1.92408 A26 1.92893 -0.00004 -0.00001 -0.00021 -0.00022 1.92870 A27 1.93143 -0.00002 -0.00006 0.00013 0.00007 1.93149 A28 1.89305 0.00002 -0.00003 0.00005 0.00003 1.89308 A29 1.88090 0.00004 0.00007 0.00010 0.00017 1.88107 A30 1.90427 0.00002 -0.00007 0.00011 0.00004 1.90432 A31 1.91122 -0.00003 0.00000 -0.00010 -0.00011 1.91111 A32 1.92493 -0.00004 0.00020 -0.00055 -0.00036 1.92457 A33 1.92300 0.00002 0.00000 0.00011 0.00011 1.92311 A34 1.89866 0.00004 -0.00014 0.00048 0.00034 1.89900 A35 1.90583 0.00000 -0.00002 -0.00001 -0.00003 1.90580 A36 1.89990 0.00001 -0.00004 0.00009 0.00005 1.89995 A37 1.97672 0.00023 0.00036 0.00013 0.00050 1.97722 A38 1.89012 -0.00039 -0.00017 -0.00056 -0.00073 1.88939 A39 1.77537 -0.00022 -0.00007 -0.00058 -0.00065 1.77471 D1 0.85324 0.00002 -0.00035 0.00087 0.00052 0.85376 D2 3.13309 -0.00001 -0.00039 0.00051 0.00012 3.13320 D3 -1.14147 0.00002 -0.00029 0.00056 0.00027 -1.14120 D4 -1.25244 0.00001 -0.00035 0.00068 0.00032 -1.25212 D5 1.02741 -0.00003 -0.00040 0.00032 -0.00008 1.02732 D6 3.03604 0.00000 -0.00030 0.00037 0.00007 3.03611 D7 2.95425 0.00001 -0.00028 0.00051 0.00024 2.95449 D8 -1.04909 -0.00003 -0.00032 0.00015 -0.00017 -1.04926 D9 0.95954 0.00000 -0.00022 0.00021 -0.00001 0.95953 D10 -1.28930 -0.00001 -0.00018 -0.00039 -0.00057 -1.28987 D11 2.97708 -0.00001 -0.00012 -0.00042 -0.00054 2.97654 D12 0.79530 0.00000 -0.00014 -0.00022 -0.00036 0.79494 D13 2.72960 0.00002 -0.00008 -0.00010 -0.00019 2.72942 D14 0.71280 0.00002 -0.00002 -0.00014 -0.00016 0.71264 D15 -1.46898 0.00003 -0.00005 0.00007 0.00002 -1.46896 D16 0.66525 -0.00001 -0.00016 -0.00026 -0.00042 0.66483 D17 -1.35155 -0.00001 -0.00010 -0.00029 -0.00039 -1.35194 D18 2.74985 0.00000 -0.00013 -0.00008 -0.00021 2.74964 D19 -1.16057 -0.00001 0.00032 -0.00078 -0.00046 -1.16104 D20 3.03377 -0.00001 0.00037 -0.00097 -0.00060 3.03317 D21 0.93592 -0.00001 0.00029 -0.00079 -0.00050 0.93542 D22 1.11380 0.00001 0.00018 -0.00073 -0.00055 1.11325 D23 -0.97505 0.00000 0.00024 -0.00092 -0.00068 -0.97573 D24 -3.07290 0.00000 0.00016 -0.00074 -0.00059 -3.07348 D25 -3.11624 0.00000 0.00020 -0.00060 -0.00040 -3.11665 D26 1.07810 0.00000 0.00025 -0.00079 -0.00054 1.07756 D27 -1.01975 0.00000 0.00017 -0.00061 -0.00044 -1.02019 D28 3.12220 0.00001 -0.00081 -0.00519 -0.00600 3.11620 D29 1.04146 -0.00005 -0.00070 -0.00567 -0.00637 1.03508 D30 -1.09484 -0.00002 -0.00078 -0.00544 -0.00622 -1.10105 D31 -0.96329 0.00000 -0.00002 -0.00179 -0.00181 -0.96510 D32 -3.08835 -0.00003 -0.00003 -0.00189 -0.00191 -3.09026 D33 1.06744 -0.00002 -0.00010 -0.00182 -0.00193 1.06552 D34 1.13256 0.00002 0.00005 -0.00160 -0.00155 1.13101 D35 -0.99251 -0.00001 0.00004 -0.00170 -0.00166 -0.99416 D36 -3.11990 0.00000 -0.00004 -0.00163 -0.00167 -3.12156 D37 3.14083 0.00000 -0.00007 -0.00159 -0.00166 3.13918 D38 1.01577 -0.00002 -0.00008 -0.00168 -0.00176 1.01401 D39 -1.11162 -0.00001 -0.00016 -0.00162 -0.00177 -1.11339 D40 1.08637 -0.00001 0.00077 -0.00225 -0.00148 1.08489 D41 -1.00627 0.00000 0.00075 -0.00207 -0.00132 -1.00759 D42 -3.11770 0.00002 0.00088 -0.00215 -0.00127 -3.11897 D43 -1.04501 -0.00003 0.00077 -0.00239 -0.00162 -1.04664 D44 -3.13765 -0.00002 0.00075 -0.00221 -0.00146 -3.13912 D45 1.03410 0.00000 0.00088 -0.00230 -0.00141 1.03269 D46 -3.12433 -0.00001 0.00082 -0.00209 -0.00128 -3.12560 D47 1.06622 0.00000 0.00080 -0.00191 -0.00112 1.06511 D48 -1.04521 0.00002 0.00093 -0.00200 -0.00106 -1.04627 D49 -2.91997 0.00002 0.00035 -0.00120 -0.00085 -2.92082 D50 -0.86005 -0.00001 0.00027 -0.00114 -0.00087 -0.86091 D51 1.23865 -0.00004 0.00024 -0.00139 -0.00116 1.23749 D52 -1.92819 0.00009 0.00673 0.00065 0.00739 -1.92080 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011408 0.001800 NO RMS Displacement 0.002459 0.001200 NO Predicted change in Energy=-1.190736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.925084 -0.355000 2.336367 2 6 0 -1.002023 -1.051565 1.501347 3 1 0 -0.107066 -1.670924 1.475339 4 1 0 -1.860768 -1.700146 1.668897 5 6 0 -1.156855 -0.317845 0.182923 6 6 0 -0.130175 0.804734 -0.010894 7 1 0 -0.420268 1.632610 0.638637 8 1 0 -0.189531 1.172839 -1.035749 9 6 0 1.317585 0.478740 0.330073 10 1 0 1.388941 0.110897 1.356865 11 6 0 2.214160 1.693125 0.162608 12 1 0 1.908648 2.484621 0.846743 13 1 0 2.153246 2.075344 -0.857158 14 1 0 3.249160 1.440575 0.387382 15 6 0 -1.253887 -1.271452 -0.993459 16 1 0 -0.308120 -1.792947 -1.116763 17 1 0 -1.473317 -0.722126 -1.907023 18 1 0 -2.045554 -2.000757 -0.822118 19 8 0 -2.477770 0.343097 0.333196 20 8 0 -2.808319 1.067896 -0.691354 21 8 0 1.704410 -0.584847 -0.537650 22 8 0 2.935790 -1.120521 -0.064987 23 1 0 3.548700 -0.832975 -0.748902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090128 0.000000 3 H 1.772618 1.088683 0.000000 4 H 1.769304 1.089116 1.764593 0.000000 5 C 2.166199 1.516760 2.145511 2.148109 0.000000 6 C 2.736146 2.548104 2.887611 3.477222 1.533564 7 H 2.662278 2.878803 3.422207 3.774089 2.134130 8 H 3.774453 3.470587 3.794647 4.285112 2.154765 9 C 3.122483 3.015676 2.821759 4.079452 2.603662 10 H 2.555620 2.662500 2.329584 3.733343 2.836024 11 C 4.333001 4.435017 4.292805 5.512552 3.925322 12 H 4.279306 4.626567 4.661200 5.691811 4.206159 13 H 5.057794 5.029496 4.958233 6.061979 4.214960 14 H 4.944385 5.052152 4.704182 6.133333 4.748348 15 C 3.469255 2.517110 2.751315 2.764096 1.517451 16 H 3.791099 2.808140 2.602749 3.190490 2.141369 17 H 4.294379 3.456535 3.769247 3.727445 2.152084 18 H 3.733630 2.718164 3.024042 2.515883 2.152229 19 O 2.628853 2.342539 3.313760 2.517863 1.484670 20 O 3.839050 3.544398 4.415026 3.759082 2.326365 21 O 3.902183 3.420543 2.917727 4.338575 2.962659 22 O 4.610733 4.238458 3.454637 5.133155 4.177976 23 H 5.455463 5.081386 4.360508 5.988329 4.824510 6 7 8 9 10 6 C 0.000000 7 H 1.091524 0.000000 8 H 1.090575 1.751627 0.000000 9 C 1.522675 2.108734 2.149103 0.000000 10 H 2.158676 2.470769 3.056778 1.093024 0.000000 11 C 2.513015 2.677774 2.735779 1.518756 2.147249 12 H 2.777474 2.488590 3.109165 2.154033 2.482918 13 H 2.746748 3.009383 2.516945 2.158006 3.056977 14 H 3.461621 3.683029 3.731164 2.158562 2.483617 15 C 2.557090 3.433982 2.666308 3.380441 3.797295 16 H 2.828879 3.850772 2.969261 3.145920 3.552953 17 H 2.780402 3.624097 2.449105 3.773038 4.420340 18 H 3.492498 4.239896 3.682685 4.334300 4.582882 19 O 2.417170 2.447336 2.792583 3.797780 4.006653 20 O 2.775741 2.791159 2.643421 4.291096 4.767394 21 O 2.360954 3.288620 2.631458 1.426111 2.042735 22 O 3.620727 4.397492 3.996187 2.309176 2.435322 23 H 4.094003 4.874123 4.252051 2.804042 3.160650 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.090745 1.769354 0.000000 14 H 1.088821 1.760118 1.775624 0.000000 15 C 4.706650 5.243668 4.777884 5.435002 0.000000 16 H 4.489029 5.202596 4.592319 5.037098 1.087030 17 H 4.869732 5.413330 4.698937 5.678324 1.088351 18 H 5.723601 6.208013 5.851987 6.429592 1.089945 19 O 4.885272 4.908210 5.085659 5.831391 2.421709 20 O 5.132783 5.159713 5.065528 6.164059 2.824903 21 O 2.437080 3.373409 2.716644 2.710032 3.070946 22 O 2.913615 3.857890 3.384297 2.619552 4.293976 23 H 2.998838 4.030173 3.227589 2.559276 4.828758 16 17 18 19 20 16 H 0.000000 17 H 1.768856 0.000000 18 H 1.774451 1.771827 0.000000 19 O 3.372306 2.676230 2.648625 0.000000 20 O 3.823138 2.542491 3.164734 1.297805 0.000000 21 O 2.417676 3.462943 4.018451 4.371508 4.808316 22 O 3.475822 4.795001 5.114865 5.622042 6.178697 23 H 3.991482 5.155015 5.715308 6.234775 6.635383 21 22 23 21 O 0.000000 22 O 1.423606 0.000000 23 H 1.872859 0.962332 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 -0.903883 -0.418700 2.312204 2 6 0 -0.980324 -1.093170 1.459194 3 1 0 -0.080518 -1.704128 1.411138 4 1 0 -1.832684 -1.753155 1.614353 5 6 0 -1.149339 -0.325570 0.161972 6 6 0 -0.133086 0.810330 -0.007678 7 1 0 -0.425885 1.617992 0.665653 8 1 0 -0.201819 1.205360 -1.021868 9 6 0 1.319381 0.487357 0.315692 10 1 0 1.400123 0.092637 1.331752 11 6 0 2.204949 1.713234 0.175637 12 1 0 1.897244 2.483469 0.882672 13 1 0 2.134574 2.122222 -0.833075 14 1 0 3.243355 1.463361 0.387313 15 6 0 -1.245894 -1.247967 -1.039076 16 1 0 -0.296686 -1.758059 -1.182058 17 1 0 -1.475481 -0.676115 -1.936174 18 1 0 -2.030498 -1.988187 -0.882705 19 8 0 -2.474648 0.320064 0.337920 20 8 0 -2.817471 1.069378 -0.664726 21 8 0 1.709474 -0.549247 -0.582681 22 8 0 2.948103 -1.087163 -0.132018 23 1 0 3.554379 -0.776230 -0.811600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1881885 0.7682706 0.6869499 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 600.8224780298 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 = 600.8066062921 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000908 0.000083 -0.000028 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.185668748 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000000902 -0.000016508 -0.000014233 2 6 0.000024129 -0.000004951 0.000028441 3 1 -0.000024724 0.000013208 0.000005674 4 1 0.000020345 0.000015385 -0.000004585 5 6 -0.000048032 0.000101292 0.000049107 6 6 0.000038426 -0.000016464 -0.000001252 7 1 0.000014594 -0.000028206 -0.000019743 8 1 0.000009374 -0.000008840 0.000032475 9 6 0.000017496 0.000024404 -0.000014111 10 1 -0.000017141 -0.000016854 -0.000011771 11 6 0.000035902 0.000011583 0.000031156 12 1 -0.000000806 -0.000009618 -0.000029562 13 1 -0.000004042 -0.000010670 0.000018326 14 1 -0.000047169 0.000004505 -0.000013982 15 6 -0.000032947 0.000001974 -0.000030032 16 1 -0.000010224 0.000016120 0.000005333 17 1 -0.000003587 -0.000004398 0.000002658 18 1 0.000023797 0.000015690 -0.000008615 19 8 0.000025115 0.000016644 -0.000113342 20 8 0.000004864 -0.000093772 0.000075602 21 8 -0.000020509 -0.000003627 0.000003555 22 8 0.000069739 0.000020497 -0.000066940 23 1 -0.000075500 -0.000027392 0.000075843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113342 RMS 0.000035062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114110 RMS 0.000025420 Search for a local minimum. Step number 7 out of a maximum of 123 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 2 3 4 5 6 7 DE= -8.54D-07 DEPred=-1.19D-06 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4392D-01 4.4911D-02 Trust test= 7.17D-01 RLast= 1.50D-02 DXMaxT set to 5.02D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00208 0.00343 0.00394 0.00418 0.00436 Eigenvalues --- 0.00460 0.00700 0.01156 0.03256 0.03889 Eigenvalues --- 0.04446 0.04743 0.04955 0.05553 0.05604 Eigenvalues --- 0.05677 0.05713 0.05765 0.05780 0.06232 Eigenvalues --- 0.07131 0.07621 0.08999 0.12714 0.15076 Eigenvalues --- 0.15740 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16010 0.16091 0.16414 0.16445 Eigenvalues --- 0.17785 0.18137 0.20486 0.24352 0.24742 Eigenvalues --- 0.26839 0.28707 0.29565 0.29853 0.30619 Eigenvalues --- 0.30933 0.33468 0.34016 0.34049 0.34105 Eigenvalues --- 0.34124 0.34152 0.34216 0.34258 0.34312 Eigenvalues --- 0.34363 0.34554 0.34860 0.35338 0.38598 Eigenvalues --- 0.42737 0.53396 0.56904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.60500270D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73021 0.22084 0.06208 0.00580 -0.01894 Iteration 1 RMS(Cart)= 0.00181644 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06004 -0.00002 0.00003 -0.00008 -0.00005 2.06000 R2 2.05731 -0.00003 0.00003 -0.00011 -0.00008 2.05723 R3 2.05813 -0.00003 0.00004 -0.00011 -0.00007 2.05806 R4 2.86626 0.00001 0.00010 -0.00010 0.00000 2.86626 R5 2.89802 -0.00003 -0.00004 0.00013 0.00009 2.89810 R6 2.86757 0.00001 0.00010 -0.00006 0.00004 2.86761 R7 2.80562 -0.00006 -0.00001 -0.00025 -0.00027 2.80535 R8 2.06268 -0.00004 0.00002 -0.00010 -0.00008 2.06260 R9 2.06089 -0.00003 0.00007 -0.00019 -0.00012 2.06077 R10 2.87744 -0.00004 -0.00002 -0.00003 -0.00005 2.87739 R11 2.06552 -0.00001 0.00008 -0.00014 -0.00005 2.06546 R12 2.87003 -0.00001 0.00016 -0.00029 -0.00013 2.86991 R13 2.69496 -0.00001 -0.00004 0.00003 0.00000 2.69496 R14 2.05958 -0.00002 0.00001 -0.00005 -0.00004 2.05954 R15 2.06121 -0.00002 0.00005 -0.00012 -0.00007 2.06114 R16 2.05757 -0.00005 0.00003 -0.00014 -0.00010 2.05747 R17 2.05419 -0.00002 0.00005 -0.00012 -0.00007 2.05412 R18 2.05669 0.00000 0.00005 -0.00008 -0.00003 2.05665 R19 2.05970 -0.00003 0.00002 -0.00008 -0.00006 2.05964 R20 2.45250 -0.00011 -0.00025 0.00038 0.00013 2.45263 R21 2.69023 0.00000 -0.00028 0.00033 0.00005 2.69027 R22 1.81854 -0.00011 0.00005 -0.00021 -0.00016 1.81839 A1 1.90054 -0.00001 -0.00007 0.00013 0.00006 1.90059 A2 1.89476 0.00000 -0.00001 -0.00002 -0.00003 1.89473 A3 1.94328 0.00001 0.00011 -0.00017 -0.00006 1.94322 A4 1.88921 0.00000 -0.00002 0.00003 0.00001 1.88922 A5 1.91596 0.00001 -0.00005 0.00012 0.00008 1.91604 A6 1.91911 0.00000 0.00003 -0.00009 -0.00006 1.91905 A7 1.97754 -0.00004 -0.00011 0.00006 -0.00006 1.97748 A8 1.95670 0.00005 0.00006 -0.00005 0.00001 1.95671 A9 1.79076 0.00000 0.00007 -0.00002 0.00005 1.79081 A10 1.98761 -0.00002 0.00001 -0.00028 -0.00027 1.98734 A11 1.85725 0.00007 0.00002 0.00049 0.00051 1.85776 A12 1.87689 -0.00005 -0.00004 -0.00015 -0.00018 1.87671 A13 1.87766 0.00002 0.00004 -0.00001 0.00003 1.87769 A14 1.90647 0.00002 0.00004 0.00001 0.00005 1.90653 A15 2.03926 -0.00006 -0.00011 0.00005 -0.00007 2.03920 A16 1.86370 -0.00001 -0.00002 0.00006 0.00004 1.86374 A17 1.85649 0.00001 0.00003 -0.00010 -0.00007 1.85642 A18 1.91181 0.00001 0.00003 -0.00001 0.00002 1.91183 A19 1.92248 -0.00001 -0.00001 -0.00011 -0.00012 1.92235 A20 1.94487 0.00000 -0.00004 0.00012 0.00008 1.94495 A21 1.85597 -0.00001 -0.00010 0.00014 0.00003 1.85600 A22 1.91149 0.00001 0.00002 0.00007 0.00009 1.91158 A23 1.87852 -0.00001 0.00004 -0.00016 -0.00012 1.87840 A24 1.94885 0.00002 0.00009 -0.00006 0.00003 1.94888 A25 1.92408 0.00001 0.00006 -0.00005 0.00001 1.92409 A26 1.92870 -0.00001 0.00007 -0.00022 -0.00015 1.92855 A27 1.93149 0.00000 -0.00002 0.00008 0.00007 1.93156 A28 1.89308 0.00000 -0.00002 -0.00003 -0.00005 1.89303 A29 1.88107 0.00001 -0.00006 0.00016 0.00010 1.88117 A30 1.90432 0.00001 -0.00004 0.00007 0.00003 1.90435 A31 1.91111 -0.00001 0.00003 -0.00011 -0.00009 1.91102 A32 1.92457 0.00000 0.00016 -0.00031 -0.00015 1.92442 A33 1.92311 0.00001 -0.00002 0.00011 0.00010 1.92321 A34 1.89900 0.00000 -0.00013 0.00028 0.00015 1.89915 A35 1.90580 0.00000 -0.00001 0.00000 -0.00001 1.90579 A36 1.89995 -0.00001 -0.00003 0.00003 0.00000 1.89995 A37 1.97722 0.00002 -0.00003 0.00021 0.00018 1.97740 A38 1.88939 0.00000 0.00018 -0.00035 -0.00017 1.88922 A39 1.77471 -0.00002 0.00020 -0.00040 -0.00020 1.77452 D1 0.85376 0.00003 -0.00006 0.00055 0.00049 0.85425 D2 3.13320 0.00000 -0.00009 0.00016 0.00007 3.13327 D3 -1.14120 -0.00003 -0.00007 -0.00004 -0.00011 -1.14131 D4 -1.25212 0.00002 -0.00001 0.00042 0.00041 -1.25171 D5 1.02732 0.00000 -0.00004 0.00003 -0.00002 1.02731 D6 3.03611 -0.00003 -0.00002 -0.00017 -0.00020 3.03591 D7 2.95449 0.00003 0.00002 0.00035 0.00038 2.95487 D8 -1.04926 0.00000 -0.00001 -0.00003 -0.00004 -1.04930 D9 0.95953 -0.00003 0.00001 -0.00024 -0.00023 0.95930 D10 -1.28987 0.00001 0.00030 -0.00145 -0.00115 -1.29103 D11 2.97654 -0.00001 0.00028 -0.00152 -0.00124 2.97530 D12 0.79494 0.00000 0.00029 -0.00156 -0.00127 0.79367 D13 2.72942 -0.00001 0.00031 -0.00118 -0.00087 2.72855 D14 0.71264 -0.00002 0.00029 -0.00125 -0.00096 0.71169 D15 -1.46896 -0.00001 0.00030 -0.00128 -0.00098 -1.46994 D16 0.66483 0.00002 0.00034 -0.00116 -0.00082 0.66401 D17 -1.35194 0.00001 0.00032 -0.00123 -0.00092 -1.35285 D18 2.74964 0.00001 0.00033 -0.00126 -0.00094 2.74870 D19 -1.16104 0.00001 0.00014 -0.00074 -0.00060 -1.16164 D20 3.03317 0.00001 0.00019 -0.00082 -0.00063 3.03254 D21 0.93542 0.00001 0.00014 -0.00074 -0.00060 0.93482 D22 1.11325 -0.00003 0.00005 -0.00096 -0.00091 1.11233 D23 -0.97573 -0.00002 0.00009 -0.00104 -0.00095 -0.97668 D24 -3.07348 -0.00003 0.00004 -0.00096 -0.00091 -3.07440 D25 -3.11665 0.00001 0.00005 -0.00061 -0.00056 -3.11720 D26 1.07756 0.00001 0.00010 -0.00069 -0.00059 1.07697 D27 -1.02019 0.00001 0.00005 -0.00061 -0.00056 -1.02075 D28 3.11620 0.00001 0.00143 0.00447 0.00590 3.12210 D29 1.03508 0.00003 0.00151 0.00421 0.00572 1.04080 D30 -1.10105 0.00005 0.00151 0.00434 0.00585 -1.09520 D31 -0.96510 0.00001 0.00010 -0.00079 -0.00069 -0.96579 D32 -3.09026 0.00000 0.00010 -0.00088 -0.00078 -3.09104 D33 1.06552 -0.00001 0.00008 -0.00096 -0.00088 1.06464 D34 1.13101 0.00001 0.00009 -0.00084 -0.00075 1.13026 D35 -0.99416 0.00000 0.00010 -0.00093 -0.00083 -0.99499 D36 -3.12156 -0.00002 0.00008 -0.00101 -0.00094 -3.12250 D37 3.13918 0.00001 0.00010 -0.00083 -0.00073 3.13844 D38 1.01401 0.00000 0.00011 -0.00092 -0.00082 1.01319 D39 -1.11339 -0.00001 0.00009 -0.00100 -0.00092 -1.11431 D40 1.08489 -0.00001 0.00053 -0.00189 -0.00136 1.08353 D41 -1.00759 0.00000 0.00048 -0.00168 -0.00120 -1.00879 D42 -3.11897 0.00000 0.00049 -0.00167 -0.00119 -3.12015 D43 -1.04664 0.00000 0.00056 -0.00187 -0.00132 -1.04795 D44 -3.13912 0.00000 0.00050 -0.00166 -0.00116 -3.14028 D45 1.03269 0.00001 0.00051 -0.00166 -0.00114 1.03155 D46 -3.12560 -0.00001 0.00044 -0.00168 -0.00124 -3.12684 D47 1.06511 -0.00001 0.00038 -0.00147 -0.00109 1.06402 D48 -1.04627 0.00000 0.00039 -0.00146 -0.00107 -1.04734 D49 -2.92082 0.00001 0.00031 -0.00046 -0.00015 -2.92098 D50 -0.86091 -0.00001 0.00026 -0.00060 -0.00034 -0.86126 D51 1.23749 0.00001 0.00037 -0.00066 -0.00029 1.23721 D52 -1.92080 0.00001 0.00079 0.00216 0.00295 -1.91785 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008798 0.001800 NO RMS Displacement 0.001817 0.001200 NO Predicted change in Energy=-4.120457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.923737 -0.355952 2.336323 2 6 0 -1.001102 -1.051937 1.500893 3 1 0 -0.106180 -1.671233 1.473914 4 1 0 -1.859711 -1.700623 1.668490 5 6 0 -1.156845 -0.317257 0.183108 6 6 0 -0.129925 0.805160 -0.010745 7 1 0 -0.419842 1.633105 0.638705 8 1 0 -0.189083 1.173183 -1.035574 9 6 0 1.317695 0.478876 0.330431 10 1 0 1.388798 0.111820 1.357491 11 6 0 2.214805 1.692638 0.161935 12 1 0 1.908839 2.485343 0.844433 13 1 0 2.154875 2.073169 -0.858483 14 1 0 3.249477 1.440156 0.388028 15 6 0 -1.254590 -1.270006 -0.993938 16 1 0 -0.308673 -1.790841 -1.118547 17 1 0 -1.475286 -0.719954 -1.906739 18 1 0 -2.045652 -1.999888 -0.822451 19 8 0 -2.477689 0.343243 0.334549 20 8 0 -2.812270 1.063240 -0.692164 21 8 0 1.704052 -0.585696 -0.536287 22 8 0 2.935363 -1.121126 -0.063089 23 1 0 3.548583 -0.832044 -0.745963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090103 0.000000 3 H 1.772601 1.088641 0.000000 4 H 1.769234 1.089079 1.764537 0.000000 5 C 2.166141 1.516761 2.145536 2.148041 0.000000 6 C 2.736246 2.548098 2.887438 3.477203 1.533611 7 H 2.663112 2.879354 3.422661 3.774576 2.134164 8 H 3.774607 3.470475 3.794088 4.285058 2.154800 9 C 3.121627 3.014994 2.820983 4.078790 2.603628 10 H 2.554357 2.662051 2.329763 3.732892 2.836121 11 C 4.333028 4.434812 4.292306 5.512315 3.925322 12 H 4.280442 4.627207 4.661939 5.692394 4.205988 13 H 5.058187 5.029227 4.957115 6.061683 4.215037 14 H 4.943437 5.051377 4.703225 6.132526 4.748280 15 C 3.469235 2.517139 2.751385 2.764077 1.517472 16 H 3.791218 2.808362 2.603106 3.190836 2.141297 17 H 4.294214 3.456446 3.769377 3.727165 2.151983 18 H 3.733506 2.718018 3.023716 2.515735 2.152295 19 O 2.628828 2.342476 3.313657 2.517675 1.484529 20 O 3.840885 3.544545 4.414993 3.757526 2.326437 21 O 3.899993 3.418382 2.914831 4.336417 2.962148 22 O 4.608180 4.236341 3.451954 5.130977 4.177677 23 H 5.452412 5.079010 4.357681 5.986122 4.823819 6 7 8 9 10 6 C 0.000000 7 H 1.091481 0.000000 8 H 1.090511 1.751567 0.000000 9 C 1.522650 2.108627 2.149049 0.000000 10 H 2.158544 2.470251 3.056626 1.092995 0.000000 11 C 2.513005 2.678100 2.735423 1.518689 2.147237 12 H 2.776852 2.488250 3.107646 2.153964 2.483402 13 H 2.747147 3.010713 2.517037 2.157813 3.056845 14 H 3.461589 3.682929 3.731167 2.158509 2.483236 15 C 2.556923 3.433712 2.665748 3.380709 3.798179 16 H 2.828144 3.850156 2.967596 3.145827 3.554194 17 H 2.780425 3.623552 2.448921 3.773972 4.421541 18 H 3.492444 4.239914 3.682478 4.334225 4.583329 19 O 2.417559 2.447650 2.793520 3.797809 4.006207 20 O 2.779552 2.796367 2.647853 4.294623 4.770247 21 O 2.360963 3.288557 2.631902 1.426109 2.042623 22 O 3.620678 4.397238 3.996467 2.309051 2.435173 23 H 4.092970 4.872644 4.251466 2.802499 3.159125 11 12 13 14 15 11 C 0.000000 12 H 1.089863 0.000000 13 H 1.090709 1.769277 0.000000 14 H 1.088766 1.760122 1.775569 0.000000 15 C 4.706379 5.243047 4.776989 5.435203 0.000000 16 H 4.488007 5.201577 4.589910 5.036818 1.086994 17 H 4.869988 5.412502 4.698770 5.679385 1.088334 18 H 5.723221 6.207560 5.851112 6.429428 1.089914 19 O 4.885711 4.908177 5.086907 5.831510 2.421450 20 O 5.137812 5.164531 5.071503 6.168764 2.821608 21 O 2.437045 3.373367 2.715992 2.710493 3.071041 22 O 2.913264 3.857975 3.383095 2.619607 4.294689 23 H 2.996208 4.027801 3.224182 2.557009 4.829469 16 17 18 19 20 16 H 0.000000 17 H 1.768908 0.000000 18 H 1.774393 1.771787 0.000000 19 O 3.372008 2.675551 2.648691 0.000000 20 O 3.820416 2.538207 3.160289 1.297876 0.000000 21 O 2.417119 3.464731 4.017724 4.371298 4.810452 22 O 3.476533 4.797272 5.114623 5.621711 6.180815 23 H 3.992059 5.157444 5.715345 6.234161 6.637428 21 22 23 21 O 0.000000 22 O 1.423632 0.000000 23 H 1.872684 0.962249 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 -0.901328 -0.420053 2.312055 2 6 0 -0.978663 -1.093561 1.458398 3 1 0 -0.079020 -1.704559 1.408745 4 1 0 -1.830932 -1.753576 1.613671 5 6 0 -1.148999 -0.324448 0.162244 6 6 0 -0.132387 0.811197 -0.007383 7 1 0 -0.424600 1.618693 0.666331 8 1 0 -0.201272 1.206589 -1.021354 9 6 0 1.320022 0.487549 0.315454 10 1 0 1.400860 0.093162 1.331605 11 6 0 2.206270 1.712749 0.174505 12 1 0 1.898509 2.483985 0.880393 13 1 0 2.136542 2.120515 -0.834708 14 1 0 3.244402 1.462644 0.386971 15 6 0 -1.246925 -1.245448 -1.039792 16 1 0 -0.297723 -1.754940 -1.184668 17 1 0 -1.478052 -0.672482 -1.935762 18 1 0 -2.030977 -1.986179 -0.883287 19 8 0 -2.474046 0.320857 0.340166 20 8 0 -2.821164 1.065881 -0.664289 21 8 0 1.709122 -0.549754 -0.582538 22 8 0 2.947781 -1.087837 -0.132071 23 1 0 3.554133 -0.775207 -0.810689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1899510 0.7679057 0.6868127 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 600.8250422496 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 = 600.8091687465 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000183 -0.000002 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.185668787 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000004873 -0.000009203 0.000007655 2 6 -0.000000838 0.000024250 0.000027651 3 1 -0.000001841 0.000008803 0.000001946 4 1 0.000003633 0.000002289 -0.000001533 5 6 -0.000036760 -0.000032052 -0.000043671 6 6 -0.000044795 -0.000003733 0.000035432 7 1 -0.000002455 -0.000001678 -0.000001216 8 1 -0.000010265 0.000007340 -0.000026138 9 6 -0.000025830 -0.000015432 -0.000008577 10 1 -0.000013834 -0.000010318 0.000006835 11 6 0.000006863 0.000024211 0.000016976 12 1 0.000006293 -0.000004208 -0.000015941 13 1 0.000000121 0.000006063 -0.000004861 14 1 -0.000013309 0.000004669 -0.000003266 15 6 0.000016967 -0.000001346 -0.000023893 16 1 0.000003572 -0.000000783 -0.000002718 17 1 0.000004091 -0.000018677 0.000001408 18 1 0.000007405 0.000006497 0.000000292 19 8 -0.000010591 0.000108891 -0.000118240 20 8 0.000081402 -0.000076418 0.000148306 21 8 0.000024677 0.000002575 0.000039059 22 8 -0.000007352 0.000010153 -0.000056919 23 1 0.000007973 -0.000031895 0.000021411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148306 RMS 0.000034410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181476 RMS 0.000025729 Search for a local minimum. Step number 8 out of a maximum of 123 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 2 3 4 5 6 7 8 DE= -3.86D-08 DEPred=-4.12D-07 R= 9.37D-02 Trust test= 9.37D-02 RLast= 1.21D-02 DXMaxT set to 2.51D-01 ITU= -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00192 0.00331 0.00399 0.00418 0.00454 Eigenvalues --- 0.00675 0.00728 0.01174 0.03263 0.03876 Eigenvalues --- 0.04427 0.04734 0.04949 0.05552 0.05606 Eigenvalues --- 0.05652 0.05717 0.05766 0.05780 0.06226 Eigenvalues --- 0.07474 0.08392 0.09058 0.12702 0.15248 Eigenvalues --- 0.15888 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16053 0.16197 0.16379 0.16443 Eigenvalues --- 0.17952 0.18595 0.20376 0.24469 0.24667 Eigenvalues --- 0.26850 0.28688 0.29582 0.29861 0.30746 Eigenvalues --- 0.31043 0.33576 0.33992 0.34046 0.34109 Eigenvalues --- 0.34122 0.34149 0.34243 0.34293 0.34316 Eigenvalues --- 0.34443 0.34516 0.34846 0.35223 0.38338 Eigenvalues --- 0.42734 0.52463 0.60562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.43151943D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48733 0.42018 0.07476 0.00539 0.01234 Iteration 1 RMS(Cart)= 0.00076103 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 0.00000 0.00001 -0.00003 -0.00001 2.05998 R2 2.05723 -0.00001 0.00003 -0.00005 -0.00002 2.05722 R3 2.05806 0.00000 0.00003 -0.00005 -0.00002 2.05804 R4 2.86626 0.00002 0.00001 0.00004 0.00005 2.86632 R5 2.89810 -0.00006 -0.00008 -0.00005 -0.00014 2.89797 R6 2.86761 0.00003 -0.00003 0.00009 0.00005 2.86766 R7 2.80535 -0.00005 0.00015 -0.00024 -0.00009 2.80526 R8 2.06260 0.00000 0.00003 -0.00005 -0.00002 2.06258 R9 2.06077 0.00003 0.00006 -0.00003 0.00003 2.06080 R10 2.87739 -0.00001 0.00000 -0.00005 -0.00005 2.87734 R11 2.06546 0.00001 0.00003 -0.00001 0.00002 2.06548 R12 2.86991 0.00003 0.00009 -0.00003 0.00006 2.86996 R13 2.69496 0.00002 -0.00002 0.00001 -0.00001 2.69495 R14 2.05954 -0.00001 0.00000 -0.00004 -0.00004 2.05951 R15 2.06114 0.00001 0.00003 -0.00003 0.00000 2.06114 R16 2.05747 -0.00001 0.00004 -0.00009 -0.00005 2.05742 R17 2.05412 0.00000 0.00003 -0.00004 0.00000 2.05412 R18 2.05665 -0.00001 0.00001 -0.00003 -0.00002 2.05664 R19 2.05964 -0.00001 0.00002 -0.00005 -0.00003 2.05961 R20 2.45263 -0.00018 -0.00019 -0.00007 -0.00026 2.45237 R21 2.69027 0.00000 -0.00009 0.00002 -0.00007 2.69020 R22 1.81839 -0.00002 0.00005 -0.00011 -0.00006 1.81833 A1 1.90059 -0.00001 -0.00005 -0.00001 -0.00006 1.90053 A2 1.89473 -0.00001 0.00002 -0.00002 0.00001 1.89474 A3 1.94322 0.00002 0.00005 0.00004 0.00009 1.94331 A4 1.88922 0.00000 -0.00003 0.00001 -0.00002 1.88920 A5 1.91604 -0.00001 -0.00004 0.00001 -0.00003 1.91601 A6 1.91905 0.00000 0.00004 -0.00003 0.00000 1.91905 A7 1.97748 0.00001 0.00000 -0.00010 -0.00010 1.97739 A8 1.95671 0.00000 -0.00001 0.00012 0.00011 1.95682 A9 1.79081 0.00000 -0.00001 0.00004 0.00003 1.79084 A10 1.98734 0.00000 0.00016 -0.00016 0.00000 1.98733 A11 1.85776 -0.00005 -0.00026 0.00006 -0.00020 1.85756 A12 1.87671 0.00004 0.00008 0.00007 0.00015 1.87686 A13 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A14 1.90653 0.00000 -0.00003 0.00003 0.00000 1.90653 A15 2.03920 -0.00001 0.00002 -0.00009 -0.00007 2.03913 A16 1.86374 0.00000 -0.00002 0.00003 0.00001 1.86375 A17 1.85642 0.00001 0.00007 -0.00005 0.00002 1.85644 A18 1.91183 0.00001 -0.00004 0.00008 0.00004 1.91187 A19 1.92235 0.00000 0.00006 -0.00014 -0.00008 1.92227 A20 1.94495 -0.00002 -0.00005 0.00000 -0.00005 1.94490 A21 1.85600 0.00000 -0.00004 -0.00001 -0.00004 1.85596 A22 1.91158 0.00001 -0.00004 0.00014 0.00010 1.91168 A23 1.87840 0.00000 0.00006 -0.00007 -0.00001 1.87839 A24 1.94888 0.00002 0.00002 0.00007 0.00009 1.94897 A25 1.92409 0.00001 0.00001 0.00004 0.00005 1.92414 A26 1.92855 0.00000 0.00009 -0.00009 0.00000 1.92855 A27 1.93156 0.00000 -0.00005 0.00004 -0.00001 1.93155 A28 1.89303 -0.00001 0.00002 -0.00007 -0.00005 1.89298 A29 1.88117 0.00000 -0.00005 0.00007 0.00002 1.88119 A30 1.90435 0.00000 -0.00002 0.00001 -0.00001 1.90433 A31 1.91102 0.00000 0.00005 -0.00006 -0.00002 1.91101 A32 1.92442 0.00002 0.00013 0.00000 0.00012 1.92454 A33 1.92321 -0.00001 -0.00006 0.00004 -0.00002 1.92319 A34 1.89915 -0.00001 -0.00012 0.00006 -0.00007 1.89908 A35 1.90579 0.00000 0.00000 -0.00001 -0.00001 1.90579 A36 1.89995 -0.00001 0.00000 -0.00002 -0.00002 1.89993 A37 1.97740 -0.00005 -0.00007 -0.00001 -0.00008 1.97732 A38 1.88922 0.00010 0.00017 0.00002 0.00019 1.88940 A39 1.77452 0.00005 0.00019 -0.00002 0.00017 1.77468 D1 0.85425 -0.00002 -0.00036 0.00026 -0.00010 0.85415 D2 3.13327 -0.00002 -0.00014 0.00005 -0.00009 3.13318 D3 -1.14131 0.00003 -0.00005 0.00021 0.00015 -1.14115 D4 -1.25171 -0.00002 -0.00030 0.00023 -0.00007 -1.25178 D5 1.02731 -0.00002 -0.00009 0.00003 -0.00006 1.02725 D6 3.03591 0.00003 0.00000 0.00019 0.00019 3.03610 D7 2.95487 -0.00001 -0.00027 0.00024 -0.00003 2.95484 D8 -1.04930 -0.00001 -0.00005 0.00003 -0.00002 -1.04932 D9 0.95930 0.00004 0.00004 0.00019 0.00023 0.95953 D10 -1.29103 0.00001 0.00093 -0.00057 0.00037 -1.29066 D11 2.97530 0.00001 0.00097 -0.00062 0.00036 2.97565 D12 0.79367 0.00001 0.00104 -0.00069 0.00035 0.79402 D13 2.72855 0.00001 0.00080 -0.00050 0.00030 2.72885 D14 0.71169 0.00001 0.00084 -0.00055 0.00029 0.71198 D15 -1.46994 0.00001 0.00090 -0.00062 0.00028 -1.46966 D16 0.66401 -0.00001 0.00078 -0.00053 0.00024 0.66425 D17 -1.35285 -0.00001 0.00082 -0.00058 0.00023 -1.35262 D18 2.74870 -0.00001 0.00088 -0.00066 0.00023 2.74893 D19 -1.16164 0.00001 0.00039 -0.00038 0.00001 -1.16163 D20 3.03254 0.00001 0.00043 -0.00041 0.00002 3.03256 D21 0.93482 0.00000 0.00039 -0.00041 -0.00003 0.93479 D22 1.11233 0.00001 0.00053 -0.00056 -0.00003 1.11230 D23 -0.97668 0.00001 0.00057 -0.00059 -0.00001 -0.97669 D24 -3.07440 0.00001 0.00052 -0.00059 -0.00006 -3.07446 D25 -3.11720 -0.00002 0.00036 -0.00053 -0.00018 -3.11738 D26 1.07697 -0.00002 0.00040 -0.00056 -0.00016 1.07681 D27 -1.02075 -0.00002 0.00035 -0.00056 -0.00021 -1.02096 D28 3.12210 -0.00004 -0.00245 -0.00055 -0.00300 3.11910 D29 1.04080 -0.00003 -0.00234 -0.00049 -0.00282 1.03798 D30 -1.09520 -0.00002 -0.00242 -0.00037 -0.00280 -1.09800 D31 -0.96579 0.00000 0.00040 -0.00020 0.00020 -0.96559 D32 -3.09104 0.00000 0.00045 -0.00028 0.00017 -3.09087 D33 1.06464 -0.00001 0.00048 -0.00036 0.00012 1.06476 D34 1.13026 0.00000 0.00047 -0.00029 0.00017 1.13043 D35 -0.99499 0.00000 0.00052 -0.00038 0.00014 -0.99485 D36 -3.12250 -0.00001 0.00055 -0.00045 0.00009 -3.12241 D37 3.13844 0.00001 0.00046 -0.00025 0.00021 3.13866 D38 1.01319 0.00001 0.00051 -0.00033 0.00018 1.01337 D39 -1.11431 0.00000 0.00054 -0.00041 0.00013 -1.11418 D40 1.08353 0.00000 0.00095 -0.00092 0.00003 1.08356 D41 -1.00879 0.00000 0.00086 -0.00080 0.00006 -1.00873 D42 -3.12015 0.00000 0.00087 -0.00078 0.00008 -3.12007 D43 -1.04795 0.00000 0.00094 -0.00084 0.00010 -1.04785 D44 -3.14028 0.00001 0.00085 -0.00072 0.00013 -3.14015 D45 1.03155 0.00001 0.00086 -0.00070 0.00016 1.03170 D46 -3.12684 -0.00001 0.00088 -0.00088 0.00000 -3.12685 D47 1.06402 -0.00001 0.00079 -0.00077 0.00003 1.06404 D48 -1.04734 -0.00001 0.00080 -0.00075 0.00005 -1.04729 D49 -2.92098 0.00000 0.00026 0.00019 0.00044 -2.92053 D50 -0.86126 0.00000 0.00034 -0.00002 0.00032 -0.86094 D51 1.23721 0.00002 0.00033 0.00015 0.00049 1.23769 D52 -1.91785 -0.00002 -0.00184 -0.00001 -0.00185 -1.91969 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004209 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-2.295036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.923955 -0.355686 2.336328 2 6 0 -1.001108 -1.051809 1.501001 3 1 0 -0.106063 -1.670920 1.474272 4 1 0 -1.859584 -1.700649 1.668622 5 6 0 -1.156816 -0.317469 0.182991 6 6 0 -0.130142 0.805083 -0.010811 7 1 0 -0.420176 1.632927 0.638697 8 1 0 -0.189389 1.173168 -1.035631 9 6 0 1.317487 0.478942 0.330337 10 1 0 1.388514 0.111640 1.357325 11 6 0 2.214377 1.692943 0.162119 12 1 0 1.908304 2.485447 0.844773 13 1 0 2.154344 2.073717 -0.858203 14 1 0 3.249082 1.440596 0.388095 15 6 0 -1.254144 -1.270414 -0.993968 16 1 0 -0.308077 -1.791034 -1.118333 17 1 0 -1.474794 -0.720651 -1.906945 18 1 0 -2.045035 -2.000459 -0.822492 19 8 0 -2.477645 0.343023 0.334143 20 8 0 -2.810453 1.065468 -0.691256 21 8 0 1.703954 -0.585416 -0.536587 22 8 0 2.934990 -1.121359 -0.063369 23 1 0 3.548231 -0.833710 -0.746785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090097 0.000000 3 H 1.772549 1.088631 0.000000 4 H 1.769226 1.089069 1.764508 0.000000 5 C 2.166228 1.516789 2.145534 2.148062 0.000000 6 C 2.736162 2.547980 2.887324 3.477090 1.533539 7 H 2.662766 2.879037 3.422317 3.774304 2.134092 8 H 3.774532 3.470433 3.794126 4.285016 2.154751 9 C 3.121645 3.014885 2.820813 4.078652 2.603489 10 H 2.554282 2.661682 2.329154 3.732484 2.835825 11 C 4.332805 4.434593 4.292058 5.512094 3.925193 12 H 4.280007 4.626822 4.661473 5.692021 4.205859 13 H 5.057959 5.029079 4.957034 6.061543 4.214931 14 H 4.943327 5.051213 4.703011 6.132344 4.748136 15 C 3.469384 2.517277 2.751491 2.764244 1.517501 16 H 3.791334 2.808498 2.603236 3.190997 2.141308 17 H 4.294413 3.456608 3.769491 3.727350 2.152091 18 H 3.733663 2.718150 3.023794 2.515934 2.152297 19 O 2.628858 2.342493 3.313648 2.517823 1.484482 20 O 3.839898 3.544373 4.414867 3.758268 2.326228 21 O 3.900298 3.418574 2.915139 4.336530 2.962025 22 O 4.608281 4.236149 3.451719 5.130624 4.177297 23 H 5.452939 5.079035 4.357508 5.985836 4.823739 6 7 8 9 10 6 C 0.000000 7 H 1.091470 0.000000 8 H 1.090529 1.751575 0.000000 9 C 1.522622 2.108611 2.149068 0.000000 10 H 2.158466 2.470243 3.056610 1.093006 0.000000 11 C 2.512961 2.677985 2.735483 1.518720 2.147345 12 H 2.776852 2.488188 3.107782 2.154013 2.483516 13 H 2.747068 3.010509 2.517053 2.157838 3.056928 14 H 3.461526 3.682832 3.731166 2.158512 2.483394 15 C 2.556886 3.433727 2.665808 3.380431 3.797669 16 H 2.828090 3.850095 2.967730 3.145456 3.553516 17 H 2.780517 3.623788 2.449082 3.773763 4.421165 18 H 3.492378 4.239897 3.682493 4.333935 4.582775 19 O 2.417284 2.447403 2.793123 3.797567 4.005949 20 O 2.777566 2.793601 2.645783 4.292732 4.768417 21 O 2.360898 3.288506 2.631808 1.426104 2.042619 22 O 3.620632 4.397286 3.996485 2.309174 2.435209 23 H 4.093621 4.873614 4.252152 2.803474 3.159959 11 12 13 14 15 11 C 0.000000 12 H 1.089844 0.000000 13 H 1.090710 1.769232 0.000000 14 H 1.088742 1.760101 1.775542 0.000000 15 C 4.706237 5.242951 4.776970 5.434953 0.000000 16 H 4.487810 5.201386 4.589934 5.036481 1.086994 17 H 4.869954 5.412611 4.698830 5.679190 1.088326 18 H 5.723048 6.207416 5.851066 6.429157 1.089899 19 O 4.885381 4.907878 5.086484 5.831208 2.421573 20 O 5.135260 5.161627 5.068890 6.166335 2.823132 21 O 2.437139 3.373443 2.716115 2.710569 3.070629 22 O 2.913833 3.858478 3.383738 2.620321 4.293842 23 H 2.998208 4.029792 3.226216 2.559279 4.828521 16 17 18 19 20 16 H 0.000000 17 H 1.768858 0.000000 18 H 1.774375 1.771757 0.000000 19 O 3.372079 2.675740 2.648936 0.000000 20 O 3.821503 2.540098 3.162751 1.297740 0.000000 21 O 2.416653 3.464190 4.017339 4.371035 4.809284 22 O 3.475471 4.796409 5.113682 5.621303 6.179528 23 H 3.990693 5.156504 5.714163 6.234123 6.636477 21 22 23 21 O 0.000000 22 O 1.423594 0.000000 23 H 1.872749 0.962218 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 -0.901906 -0.419711 2.312015 2 6 0 -0.978789 -1.093518 1.458561 3 1 0 -0.078912 -1.704191 1.409397 4 1 0 -1.830834 -1.753805 1.613842 5 6 0 -1.149032 -0.324990 0.162014 6 6 0 -0.132835 0.810930 -0.007605 7 1 0 -0.425400 1.618389 0.665984 8 1 0 -0.201731 1.206196 -1.021643 9 6 0 1.319590 0.487728 0.315473 10 1 0 1.400273 0.093285 1.331626 11 6 0 2.205430 1.713284 0.174728 12 1 0 1.897330 2.484383 0.880590 13 1 0 2.135674 2.121105 -0.834462 14 1 0 3.243604 1.463530 0.387273 15 6 0 -1.246209 -1.246409 -1.039798 16 1 0 -0.296749 -1.755555 -1.184201 17 1 0 -1.477257 -0.673920 -1.936083 18 1 0 -2.029985 -1.987408 -0.883295 19 8 0 -2.474201 0.320120 0.339344 20 8 0 -2.819540 1.067337 -0.663920 21 8 0 1.709103 -0.549443 -0.582485 22 8 0 2.947517 -1.087753 -0.131737 23 1 0 3.553943 -0.776554 -0.810903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1890987 0.7682166 0.6869585 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 600.8469559830 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 = 600.8310827806 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000061 -0.000031 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.185669016 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000000569 0.000001589 -0.000000512 2 6 -0.000005240 0.000002638 0.000000694 3 1 0.000000096 -0.000002361 0.000000116 4 1 -0.000003724 -0.000002391 0.000001757 5 6 -0.000006760 0.000004815 -0.000002916 6 6 -0.000002253 -0.000002279 0.000003572 7 1 0.000000394 0.000003391 -0.000000784 8 1 -0.000000545 0.000004304 -0.000005768 9 6 -0.000001659 -0.000004276 0.000003544 10 1 0.000001156 -0.000000375 0.000001104 11 6 0.000005027 -0.000002179 0.000006749 12 1 -0.000000975 -0.000000249 -0.000003829 13 1 -0.000000314 0.000000881 -0.000005031 14 1 0.000003183 -0.000003066 -0.000002528 15 6 -0.000005573 -0.000000829 0.000004884 16 1 0.000006436 0.000000815 -0.000000071 17 1 -0.000000104 0.000002447 -0.000001298 18 1 -0.000001828 -0.000001713 0.000000367 19 8 -0.000007123 0.000022410 -0.000034832 20 8 0.000013723 -0.000026963 0.000034333 21 8 -0.000000516 0.000007288 -0.000002719 22 8 0.000000287 -0.000002254 0.000007057 23 1 0.000005742 -0.000001642 -0.000003886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034832 RMS 0.000008120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046469 RMS 0.000005238 Search for a local minimum. Step number 9 out of a maximum of 123 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 2 3 4 5 6 7 8 9 DE= -2.30D-07 DEPred=-2.30D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.52D-03 DXMaxT set to 2.51D-01 ITU= 0 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00213 0.00338 0.00397 0.00415 0.00449 Eigenvalues --- 0.00692 0.00728 0.01170 0.03267 0.03883 Eigenvalues --- 0.04432 0.04756 0.04942 0.05559 0.05597 Eigenvalues --- 0.05617 0.05707 0.05764 0.05786 0.06223 Eigenvalues --- 0.07596 0.08598 0.09107 0.12715 0.15342 Eigenvalues --- 0.15903 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16061 0.16222 0.16321 0.16654 Eigenvalues --- 0.18107 0.18502 0.20445 0.24741 0.25485 Eigenvalues --- 0.26837 0.29054 0.29606 0.29877 0.30564 Eigenvalues --- 0.31657 0.33679 0.34013 0.34061 0.34117 Eigenvalues --- 0.34127 0.34156 0.34251 0.34310 0.34352 Eigenvalues --- 0.34423 0.34675 0.35076 0.35580 0.38435 Eigenvalues --- 0.42498 0.52264 0.56518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.21894658D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96264 0.00356 0.00715 0.02326 0.00339 Iteration 1 RMS(Cart)= 0.00019976 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R2 2.05722 0.00000 0.00001 0.00000 0.00000 2.05722 R3 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R4 2.86632 0.00000 0.00000 0.00001 0.00001 2.86632 R5 2.89797 0.00001 -0.00001 0.00002 0.00002 2.89798 R6 2.86766 0.00000 0.00000 -0.00001 -0.00001 2.86765 R7 2.80526 -0.00001 0.00002 -0.00004 -0.00002 2.80524 R8 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R9 2.06080 0.00001 0.00001 0.00001 0.00002 2.06082 R10 2.87734 0.00001 0.00000 0.00003 0.00003 2.87737 R11 2.06548 0.00000 0.00001 0.00000 0.00000 2.06548 R12 2.86996 0.00000 0.00001 -0.00001 0.00000 2.86997 R13 2.69495 0.00000 0.00000 -0.00001 -0.00001 2.69493 R14 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R15 2.06114 0.00001 0.00000 0.00001 0.00001 2.06116 R16 2.05742 0.00000 0.00001 0.00000 0.00000 2.05743 R17 2.05412 0.00001 0.00000 0.00001 0.00001 2.05413 R18 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R19 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R20 2.45237 -0.00005 -0.00002 -0.00007 -0.00009 2.45228 R21 2.69020 0.00001 -0.00001 0.00003 0.00002 2.69022 R22 1.81833 0.00001 0.00001 -0.00001 0.00000 1.81833 A1 1.90053 0.00000 -0.00001 0.00000 0.00000 1.90053 A2 1.89474 0.00000 0.00000 0.00000 0.00001 1.89474 A3 1.94331 0.00000 0.00001 -0.00001 0.00000 1.94332 A4 1.88920 0.00000 0.00000 -0.00001 -0.00002 1.88918 A5 1.91601 0.00000 -0.00001 0.00001 0.00000 1.91601 A6 1.91905 0.00000 0.00000 0.00001 0.00001 1.91906 A7 1.97739 0.00001 0.00000 0.00003 0.00003 1.97741 A8 1.95682 0.00000 0.00000 -0.00001 0.00000 1.95681 A9 1.79084 0.00000 0.00000 -0.00002 -0.00002 1.79082 A10 1.98733 0.00000 0.00002 -0.00002 0.00000 1.98734 A11 1.85756 0.00000 -0.00002 0.00000 -0.00002 1.85755 A12 1.87686 0.00000 -0.00001 0.00001 0.00000 1.87686 A13 1.87769 0.00000 0.00000 0.00001 0.00001 1.87769 A14 1.90653 0.00000 0.00000 -0.00001 -0.00001 1.90652 A15 2.03913 0.00000 0.00000 0.00004 0.00004 2.03917 A16 1.86375 0.00000 0.00000 -0.00002 -0.00003 1.86372 A17 1.85644 0.00000 0.00000 0.00000 0.00000 1.85644 A18 1.91187 0.00000 0.00000 -0.00001 -0.00001 1.91187 A19 1.92227 0.00000 0.00001 0.00001 0.00002 1.92229 A20 1.94490 0.00000 -0.00001 0.00002 0.00001 1.94491 A21 1.85596 0.00000 0.00000 0.00003 0.00002 1.85598 A22 1.91168 0.00000 -0.00001 0.00002 0.00001 1.91169 A23 1.87839 0.00000 0.00001 0.00000 0.00000 1.87839 A24 1.94897 -0.00001 0.00000 -0.00007 -0.00007 1.94890 A25 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A26 1.92855 0.00000 0.00001 -0.00003 -0.00002 1.92853 A27 1.93155 0.00000 -0.00001 0.00000 -0.00001 1.93155 A28 1.89298 0.00000 0.00000 -0.00002 -0.00002 1.89296 A29 1.88119 0.00000 -0.00001 0.00005 0.00004 1.88124 A30 1.90433 0.00000 0.00000 -0.00001 -0.00001 1.90432 A31 1.91101 0.00000 0.00001 -0.00003 -0.00003 1.91098 A32 1.92454 0.00000 0.00001 -0.00002 -0.00001 1.92453 A33 1.92319 0.00000 -0.00001 0.00003 0.00002 1.92321 A34 1.89908 0.00000 -0.00001 0.00000 -0.00001 1.89907 A35 1.90579 0.00000 0.00000 0.00002 0.00002 1.90581 A36 1.89993 0.00000 0.00000 0.00001 0.00001 1.89994 A37 1.97732 -0.00001 -0.00001 -0.00001 -0.00002 1.97730 A38 1.88940 0.00000 0.00002 -0.00004 -0.00002 1.88938 A39 1.77468 0.00000 0.00002 -0.00001 0.00001 1.77469 D1 0.85415 0.00000 -0.00004 -0.00012 -0.00016 0.85399 D2 3.13318 0.00000 -0.00001 -0.00013 -0.00014 3.13304 D3 -1.14115 0.00000 -0.00002 -0.00013 -0.00014 -1.14130 D4 -1.25178 0.00000 -0.00003 -0.00013 -0.00016 -1.25194 D5 1.02725 0.00000 0.00000 -0.00013 -0.00013 1.02712 D6 3.03610 0.00000 -0.00001 -0.00013 -0.00014 3.03596 D7 2.95484 0.00000 -0.00003 -0.00012 -0.00014 2.95469 D8 -1.04932 0.00000 0.00000 -0.00012 -0.00012 -1.04944 D9 0.95953 0.00000 -0.00001 -0.00012 -0.00013 0.95940 D10 -1.29066 0.00000 0.00004 0.00019 0.00023 -1.29043 D11 2.97565 0.00000 0.00004 0.00022 0.00026 2.97592 D12 0.79402 0.00000 0.00004 0.00022 0.00026 0.79427 D13 2.72885 0.00000 0.00002 0.00019 0.00021 2.72906 D14 0.71198 0.00000 0.00002 0.00022 0.00024 0.71222 D15 -1.46966 0.00000 0.00002 0.00021 0.00023 -1.46942 D16 0.66425 0.00000 0.00003 0.00019 0.00021 0.66446 D17 -1.35262 0.00000 0.00003 0.00022 0.00025 -1.35237 D18 2.74893 0.00000 0.00003 0.00021 0.00024 2.74917 D19 -1.16163 0.00000 0.00004 -0.00023 -0.00019 -1.16182 D20 3.03256 0.00000 0.00004 -0.00019 -0.00015 3.03241 D21 0.93479 0.00000 0.00004 -0.00021 -0.00016 0.93463 D22 1.11230 0.00000 0.00005 -0.00020 -0.00015 1.11216 D23 -0.97669 0.00000 0.00006 -0.00017 -0.00011 -0.97680 D24 -3.07446 0.00000 0.00005 -0.00018 -0.00013 -3.07459 D25 -3.11738 0.00000 0.00004 -0.00021 -0.00017 -3.11754 D26 1.07681 0.00000 0.00005 -0.00017 -0.00013 1.07669 D27 -1.02096 0.00000 0.00004 -0.00019 -0.00014 -1.02110 D28 3.11910 0.00000 0.00006 0.00007 0.00013 3.11923 D29 1.03798 0.00000 0.00007 0.00004 0.00011 1.03809 D30 -1.09800 0.00000 0.00006 0.00005 0.00012 -1.09788 D31 -0.96559 0.00000 0.00007 -0.00007 0.00000 -0.96559 D32 -3.09087 0.00000 0.00008 -0.00012 -0.00004 -3.09092 D33 1.06476 0.00000 0.00008 -0.00006 0.00002 1.06478 D34 1.13043 0.00000 0.00007 -0.00004 0.00003 1.13046 D35 -0.99485 0.00000 0.00007 -0.00009 -0.00001 -0.99486 D36 -3.12241 0.00000 0.00008 -0.00002 0.00005 -3.12235 D37 3.13866 0.00000 0.00007 -0.00008 -0.00001 3.13865 D38 1.01337 0.00000 0.00007 -0.00012 -0.00005 1.01332 D39 -1.11418 0.00000 0.00008 -0.00006 0.00002 -1.11417 D40 1.08356 0.00000 0.00010 -0.00004 0.00006 1.08362 D41 -1.00873 0.00000 0.00009 0.00000 0.00009 -1.00865 D42 -3.12007 0.00000 0.00009 0.00003 0.00012 -3.11995 D43 -1.04785 0.00000 0.00010 -0.00008 0.00002 -1.04783 D44 -3.14015 0.00000 0.00009 -0.00004 0.00004 -3.14010 D45 1.03170 0.00000 0.00009 -0.00001 0.00008 1.03178 D46 -3.12685 0.00000 0.00009 -0.00004 0.00005 -3.12680 D47 1.06404 0.00000 0.00008 -0.00001 0.00008 1.06412 D48 -1.04729 0.00000 0.00008 0.00003 0.00011 -1.04718 D49 -2.92053 0.00000 0.00002 0.00000 0.00001 -2.92052 D50 -0.86094 0.00000 0.00003 0.00002 0.00005 -0.86089 D51 1.23769 0.00000 0.00003 0.00000 0.00003 1.23772 D52 -1.91969 0.00000 -0.00015 -0.00032 -0.00047 -1.92016 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-7.065491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5335 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5175 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4845 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5226 -DE/DX = 0.0 ! ! R11 R(9,10) 1.093 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5187 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4261 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0907 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.087 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0899 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8925 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5604 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3437 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2431 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7794 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9537 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.2958 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1174 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.6075 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.8659 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4305 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.5362 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5835 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.236 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.8335 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7849 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.3661 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5423 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1381 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.4343 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.3385 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5311 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6236 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6677 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2452 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4978 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6698 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.4596 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7845 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.1102 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4926 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.2682 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1908 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8094 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1935 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8579 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.292 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.2548 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.6818 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.9393 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.518 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.3833 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -71.7217 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.8571 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.9557 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 169.2997 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.1215 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.9771 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -73.9495 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 170.4924 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 45.4939 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 156.3516 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 40.7934 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -84.205 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 38.0587 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -77.4994 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 157.5021 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.5565 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.7529 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.5596 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 63.7302 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.9603 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -176.1536 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -178.6127 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 61.6968 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -58.4965 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 178.7113 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 59.4719 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -62.9105 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.3242 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.0941 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 61.0062 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.7689 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.0009 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.9007 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.8317 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.0619 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.8379 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.0835 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.7962 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.7669 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -60.0374 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.9171 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.1122 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -179.1551 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 60.9652 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.0055 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -167.3341 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -49.328 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 70.9146 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -109.9904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.923955 -0.355686 2.336328 2 6 0 -1.001108 -1.051809 1.501001 3 1 0 -0.106063 -1.670920 1.474272 4 1 0 -1.859584 -1.700649 1.668622 5 6 0 -1.156816 -0.317469 0.182991 6 6 0 -0.130142 0.805083 -0.010811 7 1 0 -0.420176 1.632927 0.638697 8 1 0 -0.189389 1.173168 -1.035631 9 6 0 1.317487 0.478942 0.330337 10 1 0 1.388514 0.111640 1.357325 11 6 0 2.214377 1.692943 0.162119 12 1 0 1.908304 2.485447 0.844773 13 1 0 2.154344 2.073717 -0.858203 14 1 0 3.249082 1.440596 0.388095 15 6 0 -1.254144 -1.270414 -0.993968 16 1 0 -0.308077 -1.791034 -1.118333 17 1 0 -1.474794 -0.720651 -1.906945 18 1 0 -2.045035 -2.000459 -0.822492 19 8 0 -2.477645 0.343023 0.334143 20 8 0 -2.810453 1.065468 -0.691256 21 8 0 1.703954 -0.585416 -0.536587 22 8 0 2.934990 -1.121359 -0.063369 23 1 0 3.548231 -0.833710 -0.746785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090097 0.000000 3 H 1.772549 1.088631 0.000000 4 H 1.769226 1.089069 1.764508 0.000000 5 C 2.166228 1.516789 2.145534 2.148062 0.000000 6 C 2.736162 2.547980 2.887324 3.477090 1.533539 7 H 2.662766 2.879037 3.422317 3.774304 2.134092 8 H 3.774532 3.470433 3.794126 4.285016 2.154751 9 C 3.121645 3.014885 2.820813 4.078652 2.603489 10 H 2.554282 2.661682 2.329154 3.732484 2.835825 11 C 4.332805 4.434593 4.292058 5.512094 3.925193 12 H 4.280007 4.626822 4.661473 5.692021 4.205859 13 H 5.057959 5.029079 4.957034 6.061543 4.214931 14 H 4.943327 5.051213 4.703011 6.132344 4.748136 15 C 3.469384 2.517277 2.751491 2.764244 1.517501 16 H 3.791334 2.808498 2.603236 3.190997 2.141308 17 H 4.294413 3.456608 3.769491 3.727350 2.152091 18 H 3.733663 2.718150 3.023794 2.515934 2.152297 19 O 2.628858 2.342493 3.313648 2.517823 1.484482 20 O 3.839898 3.544373 4.414867 3.758268 2.326228 21 O 3.900298 3.418574 2.915139 4.336530 2.962025 22 O 4.608281 4.236149 3.451719 5.130624 4.177297 23 H 5.452939 5.079035 4.357508 5.985836 4.823739 6 7 8 9 10 6 C 0.000000 7 H 1.091470 0.000000 8 H 1.090529 1.751575 0.000000 9 C 1.522622 2.108611 2.149068 0.000000 10 H 2.158466 2.470243 3.056610 1.093006 0.000000 11 C 2.512961 2.677985 2.735483 1.518720 2.147345 12 H 2.776852 2.488188 3.107782 2.154013 2.483516 13 H 2.747068 3.010509 2.517053 2.157838 3.056928 14 H 3.461526 3.682832 3.731166 2.158512 2.483394 15 C 2.556886 3.433727 2.665808 3.380431 3.797669 16 H 2.828090 3.850095 2.967730 3.145456 3.553516 17 H 2.780517 3.623788 2.449082 3.773763 4.421165 18 H 3.492378 4.239897 3.682493 4.333935 4.582775 19 O 2.417284 2.447403 2.793123 3.797567 4.005949 20 O 2.777566 2.793601 2.645783 4.292732 4.768417 21 O 2.360898 3.288506 2.631808 1.426104 2.042619 22 O 3.620632 4.397286 3.996485 2.309174 2.435209 23 H 4.093621 4.873614 4.252152 2.803474 3.159959 11 12 13 14 15 11 C 0.000000 12 H 1.089844 0.000000 13 H 1.090710 1.769232 0.000000 14 H 1.088742 1.760101 1.775542 0.000000 15 C 4.706237 5.242951 4.776970 5.434953 0.000000 16 H 4.487810 5.201386 4.589934 5.036481 1.086994 17 H 4.869954 5.412611 4.698830 5.679190 1.088326 18 H 5.723048 6.207416 5.851066 6.429157 1.089899 19 O 4.885381 4.907878 5.086484 5.831208 2.421573 20 O 5.135260 5.161627 5.068890 6.166335 2.823132 21 O 2.437139 3.373443 2.716115 2.710569 3.070629 22 O 2.913833 3.858478 3.383738 2.620321 4.293842 23 H 2.998208 4.029792 3.226216 2.559279 4.828521 16 17 18 19 20 16 H 0.000000 17 H 1.768858 0.000000 18 H 1.774375 1.771757 0.000000 19 O 3.372079 2.675740 2.648936 0.000000 20 O 3.821503 2.540098 3.162751 1.297740 0.000000 21 O 2.416653 3.464190 4.017339 4.371035 4.809284 22 O 3.475471 4.796409 5.113682 5.621303 6.179528 23 H 3.990693 5.156504 5.714163 6.234123 6.636477 21 22 23 21 O 0.000000 22 O 1.423594 0.000000 23 H 1.872749 0.962218 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 -0.901906 -0.419711 2.312015 2 6 0 -0.978789 -1.093518 1.458561 3 1 0 -0.078912 -1.704191 1.409397 4 1 0 -1.830834 -1.753805 1.613842 5 6 0 -1.149032 -0.324990 0.162014 6 6 0 -0.132835 0.810930 -0.007605 7 1 0 -0.425400 1.618389 0.665984 8 1 0 -0.201731 1.206196 -1.021643 9 6 0 1.319590 0.487728 0.315473 10 1 0 1.400273 0.093285 1.331626 11 6 0 2.205430 1.713284 0.174728 12 1 0 1.897330 2.484383 0.880590 13 1 0 2.135674 2.121105 -0.834462 14 1 0 3.243604 1.463530 0.387273 15 6 0 -1.246209 -1.246409 -1.039798 16 1 0 -0.296749 -1.755555 -1.184201 17 1 0 -1.477257 -0.673920 -1.936083 18 1 0 -2.029985 -1.987408 -0.883295 19 8 0 -2.474201 0.320120 0.339344 20 8 0 -2.819540 1.067337 -0.663920 21 8 0 1.709103 -0.549443 -0.582485 22 8 0 2.947517 -1.087753 -0.131737 23 1 0 3.553943 -0.776554 -0.810903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1890987 0.7682166 0.6869585 ********************************************************************** 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 -- -19.36398 -19.32175 -19.31968 -19.31437 -10.36321 Alpha occ. eigenvalues -- -10.35410 -10.29944 -10.28698 -10.28697 -10.27627 Alpha occ. eigenvalues -- -1.30028 -1.24645 -1.03267 -0.98983 -0.89311 Alpha occ. eigenvalues -- -0.86164 -0.80430 -0.80184 -0.71081 -0.66431 Alpha occ. eigenvalues -- -0.64896 -0.60858 -0.59573 -0.58484 -0.56879 Alpha occ. eigenvalues -- -0.55491 -0.54200 -0.51775 -0.51621 -0.49029 Alpha occ. eigenvalues -- -0.48338 -0.47805 -0.46934 -0.46161 -0.44573 Alpha occ. eigenvalues -- -0.43037 -0.42892 -0.40103 -0.36522 -0.35784 Alpha occ. eigenvalues -- -0.35528 Alpha virt. eigenvalues -- 0.02571 0.03491 0.03655 0.04032 0.05069 Alpha virt. eigenvalues -- 0.05295 0.05777 0.06027 0.06715 0.07447 Alpha virt. eigenvalues -- 0.07769 0.08082 0.09001 0.09759 0.10190 Alpha virt. eigenvalues -- 0.10621 0.10984 0.11410 0.11823 0.12659 Alpha virt. eigenvalues -- 0.12829 0.13126 0.13505 0.14146 0.14414 Alpha virt. eigenvalues -- 0.14535 0.14906 0.15032 0.15300 0.15995 Alpha virt. eigenvalues -- 0.16925 0.17324 0.17443 0.17881 0.18267 Alpha virt. eigenvalues -- 0.18366 0.19487 0.19649 0.20241 0.20650 Alpha virt. eigenvalues -- 0.21366 0.22142 0.22368 0.22841 0.23094 Alpha virt. eigenvalues -- 0.23407 0.24449 0.24649 0.25120 0.25348 Alpha virt. eigenvalues -- 0.25929 0.26492 0.26936 0.27279 0.27381 Alpha virt. eigenvalues -- 0.28433 0.28853 0.29042 0.29351 0.29561 Alpha virt. eigenvalues -- 0.29915 0.30525 0.31186 0.31498 0.31933 Alpha virt. eigenvalues -- 0.32663 0.32922 0.33815 0.34237 0.34347 Alpha virt. eigenvalues -- 0.34727 0.35237 0.35730 0.36355 0.36826 Alpha virt. eigenvalues -- 0.37296 0.37658 0.38038 0.38195 0.38719 Alpha virt. eigenvalues -- 0.39408 0.40120 0.40310 0.40658 0.40812 Alpha virt. eigenvalues -- 0.41552 0.41695 0.42364 0.42629 0.43067 Alpha virt. eigenvalues -- 0.43182 0.43517 0.43972 0.44283 0.44786 Alpha virt. eigenvalues -- 0.45087 0.45630 0.45945 0.46194 0.46886 Alpha virt. eigenvalues -- 0.47501 0.48088 0.48800 0.48839 0.49283 Alpha virt. eigenvalues -- 0.49955 0.50581 0.50680 0.51066 0.51563 Alpha virt. eigenvalues -- 0.51783 0.52230 0.53154 0.53609 0.54274 Alpha virt. eigenvalues -- 0.55081 0.55238 0.55883 0.56142 0.56646 Alpha virt. eigenvalues -- 0.57084 0.57652 0.58136 0.58351 0.59593 Alpha virt. eigenvalues -- 0.59878 0.60617 0.61055 0.61578 0.62114 Alpha virt. eigenvalues -- 0.62320 0.63391 0.63853 0.64524 0.65276 Alpha virt. eigenvalues -- 0.65600 0.65952 0.66836 0.67449 0.67673 Alpha virt. eigenvalues -- 0.69037 0.69258 0.69612 0.71004 0.71517 Alpha virt. eigenvalues -- 0.71839 0.72509 0.73234 0.73631 0.74444 Alpha virt. eigenvalues -- 0.74947 0.75502 0.76288 0.76800 0.77102 Alpha virt. eigenvalues -- 0.77983 0.78385 0.79071 0.79333 0.80444 Alpha virt. eigenvalues -- 0.80973 0.82086 0.82269 0.82595 0.83200 Alpha virt. eigenvalues -- 0.84061 0.84369 0.85093 0.85267 0.86050 Alpha virt. eigenvalues -- 0.87234 0.87388 0.88103 0.88253 0.88782 Alpha virt. eigenvalues -- 0.89569 0.90333 0.90756 0.91375 0.92030 Alpha virt. eigenvalues -- 0.92583 0.92918 0.93279 0.93529 0.94091 Alpha virt. eigenvalues -- 0.94364 0.95113 0.95302 0.95552 0.97196 Alpha virt. eigenvalues -- 0.97583 0.98154 0.98384 0.99143 1.00045 Alpha virt. eigenvalues -- 1.00456 1.00588 1.01656 1.01967 1.02533 Alpha virt. eigenvalues -- 1.03253 1.03540 1.04080 1.04503 1.05233 Alpha virt. eigenvalues -- 1.05470 1.05881 1.06606 1.07594 1.08772 Alpha virt. eigenvalues -- 1.09085 1.09823 1.09944 1.10348 1.10584 Alpha virt. eigenvalues -- 1.11998 1.12201 1.13007 1.13361 1.14514 Alpha virt. eigenvalues -- 1.15455 1.16248 1.16391 1.17585 1.18261 Alpha virt. eigenvalues -- 1.18745 1.19484 1.20271 1.20708 1.21386 Alpha virt. eigenvalues -- 1.21455 1.21780 1.22324 1.23661 1.24745 Alpha virt. eigenvalues -- 1.25164 1.25991 1.26127 1.26664 1.27967 Alpha virt. eigenvalues -- 1.28391 1.30272 1.30369 1.30644 1.32206 Alpha virt. eigenvalues -- 1.32787 1.33296 1.34185 1.34596 1.36014 Alpha virt. eigenvalues -- 1.36552 1.37271 1.37351 1.38291 1.38811 Alpha virt. eigenvalues -- 1.39980 1.40152 1.40848 1.41599 1.41753 Alpha virt. eigenvalues -- 1.42937 1.43018 1.43911 1.44580 1.45277 Alpha virt. eigenvalues -- 1.45423 1.46317 1.46847 1.47457 1.48718 Alpha virt. eigenvalues -- 1.48825 1.50438 1.51660 1.52169 1.52206 Alpha virt. eigenvalues -- 1.52916 1.53235 1.54352 1.54872 1.55921 Alpha virt. eigenvalues -- 1.56770 1.57111 1.58331 1.58669 1.59263 Alpha virt. eigenvalues -- 1.59807 1.60263 1.61316 1.62000 1.62288 Alpha virt. eigenvalues -- 1.62787 1.63583 1.64001 1.64398 1.65262 Alpha virt. eigenvalues -- 1.65620 1.66299 1.66992 1.67089 1.68150 Alpha virt. eigenvalues -- 1.68712 1.69596 1.70258 1.71443 1.72053 Alpha virt. eigenvalues -- 1.72238 1.73261 1.74821 1.75413 1.75619 Alpha virt. eigenvalues -- 1.76421 1.76790 1.77419 1.77943 1.78962 Alpha virt. eigenvalues -- 1.79138 1.80067 1.80204 1.81744 1.82500 Alpha virt. eigenvalues -- 1.83030 1.84000 1.84382 1.85470 1.86049 Alpha virt. eigenvalues -- 1.87083 1.87599 1.88776 1.90188 1.90228 Alpha virt. eigenvalues -- 1.90657 1.91745 1.93397 1.94146 1.94280 Alpha virt. eigenvalues -- 1.94622 1.97102 1.97736 1.98106 1.99537 Alpha virt. eigenvalues -- 2.00282 2.00920 2.02529 2.03144 2.03950 Alpha virt. eigenvalues -- 2.04849 2.05333 2.05660 2.06450 2.07509 Alpha virt. eigenvalues -- 2.08450 2.09410 2.09953 2.11036 2.11644 Alpha virt. eigenvalues -- 2.12368 2.13557 2.14496 2.15865 2.16659 Alpha virt. eigenvalues -- 2.16786 2.17637 2.19339 2.20161 2.20327 Alpha virt. eigenvalues -- 2.21327 2.21907 2.22284 2.23902 2.25023 Alpha virt. eigenvalues -- 2.25640 2.26950 2.27494 2.28490 2.29459 Alpha virt. eigenvalues -- 2.30375 2.32166 2.32488 2.33648 2.34810 Alpha virt. eigenvalues -- 2.35389 2.35967 2.36952 2.37486 2.39253 Alpha virt. eigenvalues -- 2.39638 2.41317 2.42090 2.43599 2.43912 Alpha virt. eigenvalues -- 2.44733 2.46424 2.49038 2.49606 2.51124 Alpha virt. eigenvalues -- 2.52668 2.53709 2.55402 2.55792 2.56549 Alpha virt. eigenvalues -- 2.57941 2.59343 2.61592 2.63251 2.64343 Alpha virt. eigenvalues -- 2.65720 2.67377 2.68186 2.70082 2.70885 Alpha virt. eigenvalues -- 2.71737 2.72906 2.74187 2.76466 2.77036 Alpha virt. eigenvalues -- 2.78856 2.79947 2.81840 2.85458 2.88026 Alpha virt. eigenvalues -- 2.88961 2.90124 2.91728 2.94950 2.96979 Alpha virt. eigenvalues -- 2.97389 2.98501 3.01906 3.02759 3.04797 Alpha virt. eigenvalues -- 3.05824 3.07277 3.08577 3.11322 3.15211 Alpha virt. eigenvalues -- 3.17237 3.19285 3.20559 3.22889 3.25308 Alpha virt. eigenvalues -- 3.25977 3.27510 3.29964 3.31354 3.32166 Alpha virt. eigenvalues -- 3.33962 3.34353 3.35979 3.37008 3.39027 Alpha virt. eigenvalues -- 3.39605 3.40285 3.41703 3.42033 3.44710 Alpha virt. eigenvalues -- 3.46273 3.47201 3.47664 3.48512 3.49708 Alpha virt. eigenvalues -- 3.51748 3.52325 3.53412 3.54291 3.55034 Alpha virt. eigenvalues -- 3.56749 3.58337 3.58648 3.59527 3.60915 Alpha virt. eigenvalues -- 3.61271 3.61947 3.62826 3.64015 3.65953 Alpha virt. eigenvalues -- 3.67316 3.68998 3.69022 3.70009 3.70785 Alpha virt. eigenvalues -- 3.71052 3.72149 3.73615 3.74921 3.75385 Alpha virt. eigenvalues -- 3.76328 3.76881 3.78273 3.79126 3.80698 Alpha virt. eigenvalues -- 3.81442 3.81901 3.83509 3.84275 3.86365 Alpha virt. eigenvalues -- 3.87545 3.89821 3.90706 3.92064 3.92468 Alpha virt. eigenvalues -- 3.94041 3.94946 3.95459 3.97308 3.97365 Alpha virt. eigenvalues -- 3.98973 4.00461 4.01637 4.02598 4.03827 Alpha virt. eigenvalues -- 4.04028 4.04967 4.06378 4.06697 4.07698 Alpha virt. eigenvalues -- 4.09155 4.09954 4.11160 4.12444 4.13844 Alpha virt. eigenvalues -- 4.15521 4.15709 4.16993 4.18293 4.19900 Alpha virt. eigenvalues -- 4.20967 4.22237 4.23094 4.24048 4.25767 Alpha virt. eigenvalues -- 4.26351 4.27428 4.29317 4.29685 4.32883 Alpha virt. eigenvalues -- 4.33323 4.35337 4.35884 4.37717 4.38504 Alpha virt. eigenvalues -- 4.39054 4.43039 4.43780 4.45918 4.46719 Alpha virt. eigenvalues -- 4.48618 4.49501 4.50875 4.52300 4.53319 Alpha virt. eigenvalues -- 4.53651 4.54264 4.56315 4.57586 4.58212 Alpha virt. eigenvalues -- 4.59471 4.60120 4.62104 4.62794 4.64344 Alpha virt. eigenvalues -- 4.65447 4.66500 4.67183 4.67909 4.69381 Alpha virt. eigenvalues -- 4.70615 4.72040 4.73723 4.74668 4.76872 Alpha virt. eigenvalues -- 4.77639 4.79105 4.81270 4.83097 4.83367 Alpha virt. eigenvalues -- 4.85902 4.87177 4.87518 4.89641 4.91963 Alpha virt. eigenvalues -- 4.92725 4.93741 4.94850 4.97731 4.99316 Alpha virt. eigenvalues -- 5.01392 5.02620 5.03608 5.04838 5.06805 Alpha virt. eigenvalues -- 5.07439 5.08665 5.10675 5.12531 5.13371 Alpha virt. eigenvalues -- 5.13912 5.15613 5.16249 5.17897 5.19017 Alpha virt. eigenvalues -- 5.20571 5.20785 5.22476 5.24461 5.26169 Alpha virt. eigenvalues -- 5.27435 5.28198 5.29648 5.30779 5.30951 Alpha virt. eigenvalues -- 5.32080 5.34822 5.35536 5.36767 5.40082 Alpha virt. eigenvalues -- 5.41393 5.41921 5.46518 5.47782 5.49407 Alpha virt. eigenvalues -- 5.51297 5.52223 5.54211 5.55035 5.55968 Alpha virt. eigenvalues -- 5.60546 5.61044 5.64964 5.65658 5.69384 Alpha virt. eigenvalues -- 5.70599 5.77114 5.79182 5.82593 5.84916 Alpha virt. eigenvalues -- 5.85821 5.88296 5.89966 5.90899 5.93464 Alpha virt. eigenvalues -- 5.94928 5.95893 5.97860 6.00708 6.02928 Alpha virt. eigenvalues -- 6.04261 6.05616 6.08745 6.10565 6.13353 Alpha virt. eigenvalues -- 6.14829 6.20780 6.25464 6.29036 6.31245 Alpha virt. eigenvalues -- 6.31911 6.32752 6.36212 6.38823 6.46069 Alpha virt. eigenvalues -- 6.48458 6.51195 6.54475 6.55932 6.56546 Alpha virt. eigenvalues -- 6.60132 6.61248 6.64938 6.66435 6.67247 Alpha virt. eigenvalues -- 6.68465 6.69553 6.71800 6.74134 6.75765 Alpha virt. eigenvalues -- 6.77260 6.80125 6.81956 6.84418 6.86662 Alpha virt. eigenvalues -- 6.90983 6.93193 6.93850 6.95744 7.00962 Alpha virt. eigenvalues -- 7.04157 7.06271 7.07048 7.10171 7.16503 Alpha virt. eigenvalues -- 7.20608 7.20772 7.21329 7.28150 7.34552 Alpha virt. eigenvalues -- 7.35816 7.38313 7.43777 7.47493 7.52521 Alpha virt. eigenvalues -- 7.60804 7.77134 7.83229 7.89820 8.03477 Alpha virt. eigenvalues -- 8.23401 8.38986 8.41174 13.79713 15.37654 Alpha virt. eigenvalues -- 15.77384 15.89889 17.62603 17.86311 18.06263 Alpha virt. eigenvalues -- 18.16408 18.73025 19.87546 Beta occ. eigenvalues -- -19.35486 -19.32175 -19.31968 -19.29769 -10.36355 Beta occ. eigenvalues -- -10.35412 -10.29926 -10.28697 -10.28696 -10.27607 Beta occ. eigenvalues -- -1.27157 -1.24645 -1.03242 -0.96878 -0.88398 Beta occ. eigenvalues -- -0.84962 -0.80355 -0.80084 -0.70820 -0.65712 Beta occ. eigenvalues -- -0.64849 -0.59993 -0.58052 -0.57076 -0.56142 Beta occ. eigenvalues -- -0.55251 -0.51704 -0.51604 -0.50364 -0.48750 Beta occ. eigenvalues -- -0.48146 -0.47250 -0.46180 -0.46077 -0.44404 Beta occ. eigenvalues -- -0.42778 -0.41704 -0.40098 -0.36374 -0.33920 Beta virt. eigenvalues -- -0.02387 0.02574 0.03487 0.03666 0.04061 Beta virt. eigenvalues -- 0.05085 0.05297 0.05789 0.06049 0.06768 Beta virt. eigenvalues -- 0.07450 0.07777 0.08141 0.09024 0.09759 Beta virt. eigenvalues -- 0.10210 0.10641 0.11013 0.11424 0.11848 Beta virt. eigenvalues -- 0.12694 0.12902 0.13147 0.13633 0.14156 Beta virt. eigenvalues -- 0.14436 0.14545 0.14904 0.15096 0.15393 Beta virt. eigenvalues -- 0.16106 0.17012 0.17401 0.17468 0.17903 Beta virt. eigenvalues -- 0.18355 0.18418 0.19526 0.19679 0.20280 Beta virt. eigenvalues -- 0.20756 0.21472 0.22310 0.22711 0.22840 Beta virt. eigenvalues -- 0.23231 0.23503 0.24460 0.24866 0.25185 Beta virt. eigenvalues -- 0.25416 0.25974 0.26571 0.26986 0.27455 Beta virt. eigenvalues -- 0.27669 0.28508 0.28886 0.29308 0.29566 Beta virt. eigenvalues -- 0.29727 0.29986 0.30591 0.31205 0.31530 Beta virt. eigenvalues -- 0.31996 0.32805 0.32995 0.33839 0.34265 Beta virt. eigenvalues -- 0.34363 0.34780 0.35261 0.35781 0.36369 Beta virt. eigenvalues -- 0.36846 0.37333 0.37683 0.38043 0.38247 Beta virt. eigenvalues -- 0.38749 0.39427 0.40146 0.40335 0.40708 Beta virt. eigenvalues -- 0.40808 0.41613 0.41708 0.42392 0.42695 Beta virt. eigenvalues -- 0.43089 0.43218 0.43545 0.43984 0.44348 Beta virt. eigenvalues -- 0.44820 0.45117 0.45655 0.45977 0.46196 Beta virt. eigenvalues -- 0.46912 0.47509 0.48117 0.48813 0.48874 Beta virt. eigenvalues -- 0.49303 0.49965 0.50617 0.50722 0.51151 Beta virt. eigenvalues -- 0.51567 0.51795 0.52246 0.53176 0.53637 Beta virt. eigenvalues -- 0.54291 0.55128 0.55249 0.55910 0.56187 Beta virt. eigenvalues -- 0.56670 0.57104 0.57671 0.58173 0.58371 Beta virt. eigenvalues -- 0.59607 0.59893 0.60646 0.61106 0.61610 Beta virt. eigenvalues -- 0.62174 0.62338 0.63408 0.63928 0.64570 Beta virt. eigenvalues -- 0.65304 0.65771 0.65991 0.66904 0.67470 Beta virt. eigenvalues -- 0.67699 0.69085 0.69280 0.69765 0.71082 Beta virt. eigenvalues -- 0.71567 0.71899 0.72604 0.73243 0.73664 Beta virt. eigenvalues -- 0.74485 0.74962 0.75607 0.76338 0.76834 Beta virt. eigenvalues -- 0.77185 0.78038 0.78450 0.79163 0.79548 Beta virt. eigenvalues -- 0.80567 0.81001 0.82111 0.82341 0.82744 Beta virt. eigenvalues -- 0.83256 0.84076 0.84487 0.85105 0.85359 Beta virt. eigenvalues -- 0.86162 0.87279 0.87437 0.88187 0.88264 Beta virt. eigenvalues -- 0.88880 0.89643 0.90372 0.90767 0.91519 Beta virt. eigenvalues -- 0.92068 0.92625 0.93016 0.93378 0.93558 Beta virt. eigenvalues -- 0.94177 0.94411 0.95127 0.95367 0.95605 Beta virt. eigenvalues -- 0.97249 0.97618 0.98290 0.98444 0.99184 Beta virt. eigenvalues -- 1.00081 1.00516 1.00607 1.01724 1.02018 Beta virt. eigenvalues -- 1.02654 1.03334 1.03677 1.04183 1.04576 Beta virt. eigenvalues -- 1.05281 1.05498 1.06026 1.06682 1.07632 Beta virt. eigenvalues -- 1.08841 1.09114 1.09872 1.09972 1.10387 Beta virt. eigenvalues -- 1.10692 1.12074 1.12232 1.13057 1.13400 Beta virt. eigenvalues -- 1.14530 1.15499 1.16286 1.16424 1.17638 Beta virt. eigenvalues -- 1.18297 1.18752 1.19550 1.20296 1.20773 Beta virt. eigenvalues -- 1.21397 1.21458 1.21849 1.22408 1.23679 Beta virt. eigenvalues -- 1.24757 1.25275 1.26000 1.26159 1.26760 Beta virt. eigenvalues -- 1.27987 1.28411 1.30337 1.30383 1.30702 Beta virt. eigenvalues -- 1.32295 1.32813 1.33408 1.34220 1.34618 Beta virt. eigenvalues -- 1.36052 1.36599 1.37310 1.37363 1.38363 Beta virt. eigenvalues -- 1.38857 1.40041 1.40259 1.40902 1.41766 Beta virt. eigenvalues -- 1.41850 1.43026 1.43072 1.43995 1.44704 Beta virt. eigenvalues -- 1.45374 1.45461 1.46564 1.47085 1.47510 Beta virt. eigenvalues -- 1.48877 1.48901 1.50493 1.51696 1.52221 Beta virt. eigenvalues -- 1.52288 1.53001 1.53314 1.54423 1.54907 Beta virt. eigenvalues -- 1.55950 1.56838 1.57199 1.58361 1.58715 Beta virt. eigenvalues -- 1.59469 1.59883 1.60333 1.61350 1.62068 Beta virt. eigenvalues -- 1.62358 1.62859 1.63609 1.64084 1.64444 Beta virt. eigenvalues -- 1.65269 1.65725 1.66325 1.67019 1.67146 Beta virt. eigenvalues -- 1.68165 1.68789 1.69682 1.70291 1.71477 Beta virt. eigenvalues -- 1.72111 1.72326 1.73363 1.74936 1.75443 Beta virt. eigenvalues -- 1.75701 1.76490 1.76827 1.77470 1.78022 Beta virt. eigenvalues -- 1.79061 1.79215 1.80137 1.80230 1.82000 Beta virt. eigenvalues -- 1.82633 1.83071 1.84089 1.84439 1.85534 Beta virt. eigenvalues -- 1.86086 1.87108 1.87640 1.88918 1.90219 Beta virt. eigenvalues -- 1.90279 1.90715 1.91912 1.93473 1.94188 Beta virt. eigenvalues -- 1.94388 1.94713 1.97313 1.97842 1.98219 Beta virt. eigenvalues -- 1.99681 2.00393 2.01076 2.02714 2.03338 Beta virt. eigenvalues -- 2.04126 2.05098 2.05407 2.05948 2.06602 Beta virt. eigenvalues -- 2.07577 2.08560 2.09583 2.10009 2.11135 Beta virt. eigenvalues -- 2.11975 2.12506 2.13821 2.14584 2.16282 Beta virt. eigenvalues -- 2.16815 2.16994 2.17956 2.19530 2.20311 Beta virt. eigenvalues -- 2.20505 2.21526 2.22111 2.22708 2.24351 Beta virt. eigenvalues -- 2.25248 2.26238 2.27192 2.27864 2.28733 Beta virt. eigenvalues -- 2.30032 2.30601 2.32308 2.32708 2.33973 Beta virt. eigenvalues -- 2.34924 2.35827 2.36045 2.37203 2.37768 Beta virt. eigenvalues -- 2.39416 2.39934 2.41735 2.42360 2.43818 Beta virt. eigenvalues -- 2.44031 2.44891 2.46934 2.49186 2.49757 Beta virt. eigenvalues -- 2.51305 2.52845 2.53888 2.55581 2.55927 Beta virt. eigenvalues -- 2.56716 2.58249 2.59483 2.61937 2.63438 Beta virt. eigenvalues -- 2.64689 2.65986 2.67560 2.68579 2.70355 Beta virt. eigenvalues -- 2.71025 2.72084 2.73297 2.74312 2.76798 Beta virt. eigenvalues -- 2.77094 2.79020 2.80069 2.82054 2.85584 Beta virt. eigenvalues -- 2.88190 2.89148 2.90227 2.91890 2.95235 Beta virt. eigenvalues -- 2.97150 2.97517 2.98648 3.02152 3.03074 Beta virt. eigenvalues -- 3.05173 3.05877 3.07665 3.08718 3.11541 Beta virt. eigenvalues -- 3.15447 3.17344 3.19516 3.20672 3.23265 Beta virt. eigenvalues -- 3.25632 3.26080 3.27803 3.30357 3.31451 Beta virt. eigenvalues -- 3.32341 3.34102 3.34531 3.36529 3.37107 Beta virt. eigenvalues -- 3.39116 3.39672 3.40424 3.41980 3.42096 Beta virt. eigenvalues -- 3.44822 3.46304 3.47259 3.47794 3.48590 Beta virt. eigenvalues -- 3.49767 3.51934 3.52428 3.53494 3.54407 Beta virt. eigenvalues -- 3.55170 3.56795 3.58377 3.58704 3.59559 Beta virt. eigenvalues -- 3.61029 3.61374 3.62045 3.62906 3.64120 Beta virt. eigenvalues -- 3.66017 3.67395 3.69018 3.69073 3.70084 Beta virt. eigenvalues -- 3.70813 3.71079 3.72240 3.73651 3.74980 Beta virt. eigenvalues -- 3.75396 3.76376 3.76915 3.78350 3.79155 Beta virt. eigenvalues -- 3.80743 3.81481 3.81989 3.83600 3.84338 Beta virt. eigenvalues -- 3.86407 3.87609 3.89885 3.90727 3.92127 Beta virt. eigenvalues -- 3.92506 3.94063 3.94981 3.95499 3.97370 Beta virt. eigenvalues -- 3.97487 3.99025 4.00529 4.01681 4.02729 Beta virt. eigenvalues -- 4.03883 4.04097 4.05009 4.06451 4.06805 Beta virt. eigenvalues -- 4.07740 4.09248 4.10159 4.11192 4.12486 Beta virt. eigenvalues -- 4.13896 4.15595 4.15891 4.17029 4.18412 Beta virt. eigenvalues -- 4.19978 4.21042 4.22304 4.23182 4.24091 Beta virt. eigenvalues -- 4.25911 4.26450 4.27558 4.29355 4.29818 Beta virt. eigenvalues -- 4.32913 4.33375 4.35371 4.35976 4.37881 Beta virt. eigenvalues -- 4.38553 4.39095 4.43109 4.43954 4.46000 Beta virt. eigenvalues -- 4.46902 4.48953 4.49628 4.50907 4.52555 Beta virt. eigenvalues -- 4.53354 4.53974 4.54567 4.56420 4.57869 Beta virt. eigenvalues -- 4.58486 4.59741 4.60318 4.62255 4.62832 Beta virt. eigenvalues -- 4.64393 4.65562 4.66900 4.67384 4.69052 Beta virt. eigenvalues -- 4.69849 4.70739 4.72172 4.73910 4.74889 Beta virt. eigenvalues -- 4.76926 4.78430 4.79232 4.81495 4.83194 Beta virt. eigenvalues -- 4.83624 4.85999 4.87357 4.87725 4.90265 Beta virt. eigenvalues -- 4.92369 4.92878 4.93782 4.94908 4.97918 Beta virt. eigenvalues -- 4.99388 5.01418 5.02780 5.03724 5.04887 Beta virt. eigenvalues -- 5.06853 5.07518 5.08749 5.10743 5.12576 Beta virt. eigenvalues -- 5.13577 5.13969 5.15697 5.16336 5.17944 Beta virt. eigenvalues -- 5.19109 5.20616 5.20808 5.22517 5.24571 Beta virt. eigenvalues -- 5.26272 5.27511 5.28265 5.29764 5.30818 Beta virt. eigenvalues -- 5.30967 5.32131 5.34862 5.35570 5.36805 Beta virt. eigenvalues -- 5.40152 5.41407 5.41958 5.46539 5.47813 Beta virt. eigenvalues -- 5.49493 5.51362 5.52270 5.54383 5.55068 Beta virt. eigenvalues -- 5.55986 5.60594 5.61086 5.65005 5.65721 Beta virt. eigenvalues -- 5.69474 5.70616 5.77313 5.79839 5.82743 Beta virt. eigenvalues -- 5.85008 5.85969 5.88725 5.90045 5.90972 Beta virt. eigenvalues -- 5.93586 5.95085 5.96499 5.97943 6.00903 Beta virt. eigenvalues -- 6.03396 6.05060 6.05995 6.09042 6.11686 Beta virt. eigenvalues -- 6.13987 6.15153 6.20895 6.26727 6.31453 Beta virt. eigenvalues -- 6.32216 6.32891 6.35013 6.37333 6.40170 Beta virt. eigenvalues -- 6.46249 6.48486 6.51775 6.55758 6.56852 Beta virt. eigenvalues -- 6.58264 6.60631 6.61860 6.65843 6.67645 Beta virt. eigenvalues -- 6.68186 6.69444 6.70429 6.72057 6.75350 Beta virt. eigenvalues -- 6.76081 6.77846 6.81049 6.82150 6.88816 Beta virt. eigenvalues -- 6.91017 6.91633 6.93854 6.94230 6.96317 Beta virt. eigenvalues -- 7.03482 7.05864 7.06691 7.09225 7.10229 Beta virt. eigenvalues -- 7.16599 7.20839 7.22524 7.24922 7.29260 Beta virt. eigenvalues -- 7.34929 7.37564 7.39186 7.45175 7.47632 Beta virt. eigenvalues -- 7.55469 7.60909 7.77142 7.83934 7.90206 Beta virt. eigenvalues -- 8.04757 8.23405 8.38987 8.42199 13.82500 Beta virt. eigenvalues -- 15.37662 15.78713 15.89961 17.62606 17.86306 Beta virt. eigenvalues -- 18.06264 18.16431 18.73046 19.87571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.439867 0.364056 -0.030577 -0.045806 0.070859 -0.096543 2 C 0.364056 6.758989 0.311233 0.532519 -0.706786 -0.004962 3 H -0.030577 0.311233 0.413754 -0.016037 -0.079202 0.040645 4 H -0.045806 0.532519 -0.016037 0.556014 -0.169309 0.053445 5 C 0.070859 -0.706786 -0.079202 -0.169309 7.898660 -0.783402 6 C -0.096543 -0.004962 0.040645 0.053445 -0.783402 6.935009 7 H -0.031602 -0.039324 0.009885 -0.000531 -0.313976 0.510646 8 H -0.004692 -0.006926 0.009698 0.004625 0.006957 0.154778 9 C 0.005330 -0.004676 -0.008870 -0.007212 -0.154826 -0.208570 10 H 0.002736 -0.011052 -0.016291 0.005955 0.087899 -0.110274 11 C -0.000325 -0.008258 0.004154 -0.001653 -0.027476 0.065751 12 H 0.000458 0.003368 0.000438 -0.000069 -0.010943 -0.006958 13 H 0.001098 -0.001142 -0.001400 -0.000326 0.017836 -0.015301 14 H -0.000177 0.003322 0.000748 0.000046 -0.013776 0.007694 15 C 0.032779 0.026294 -0.014167 -0.062874 -0.578201 -0.172706 16 H -0.003382 -0.011671 0.008174 -0.001380 0.025838 -0.008438 17 H 0.002740 0.013640 -0.000905 -0.003952 -0.089503 -0.040529 18 H 0.004194 -0.018157 -0.004741 -0.016772 -0.126153 -0.018959 19 O 0.007817 -0.003803 -0.000265 0.022913 -0.570872 0.186706 20 O -0.005525 0.011205 0.000631 -0.002782 -0.068268 -0.000436 21 O -0.001161 0.010657 0.004103 -0.000101 -0.068373 0.057207 22 O -0.000962 -0.001224 0.008432 0.001257 -0.020000 -0.010920 23 H 0.000052 -0.000211 -0.001009 -0.000028 0.005771 0.002589 7 8 9 10 11 12 1 H -0.031602 -0.004692 0.005330 0.002736 -0.000325 0.000458 2 C -0.039324 -0.006926 -0.004676 -0.011052 -0.008258 0.003368 3 H 0.009885 0.009698 -0.008870 -0.016291 0.004154 0.000438 4 H -0.000531 0.004625 -0.007212 0.005955 -0.001653 -0.000069 5 C -0.313976 0.006957 -0.154826 0.087899 -0.027476 -0.010943 6 C 0.510646 0.154778 -0.208570 -0.110274 0.065751 -0.006958 7 H 0.593334 -0.022452 -0.014779 -0.029586 0.013743 -0.010289 8 H -0.022452 0.771991 -0.054318 0.069178 -0.078577 -0.020129 9 C -0.014779 -0.054318 5.789759 0.420335 -0.389873 -0.011661 10 H -0.029586 0.069178 0.420335 0.651306 -0.151007 -0.020814 11 C 0.013743 -0.078577 -0.389873 -0.151007 6.511437 0.456681 12 H -0.010289 -0.020129 -0.011661 -0.020814 0.456681 0.373919 13 H -0.007669 -0.035712 -0.011744 -0.007206 0.365924 0.005505 14 H 0.000978 -0.010499 -0.043764 -0.022365 0.443012 0.015852 15 C 0.010089 -0.088396 -0.032919 -0.012559 0.000661 0.001774 16 H 0.005799 0.016939 0.000691 0.004978 -0.002240 -0.000423 17 H -0.001925 -0.025399 -0.003319 -0.002614 0.000805 0.000291 18 H -0.001754 -0.013449 -0.001347 -0.002159 0.001050 0.000140 19 O 0.046649 0.015243 0.014674 0.002738 -0.003677 0.000090 20 O -0.008127 -0.055538 -0.000888 -0.003872 0.000053 0.001553 21 O 0.006883 -0.036777 -0.075475 -0.024792 0.058709 -0.003455 22 O -0.000297 -0.008469 0.004555 -0.044295 -0.026040 -0.001387 23 H 0.000812 -0.000637 -0.034966 0.013558 0.005677 -0.002234 13 14 15 16 17 18 1 H 0.001098 -0.000177 0.032779 -0.003382 0.002740 0.004194 2 C -0.001142 0.003322 0.026294 -0.011671 0.013640 -0.018157 3 H -0.001400 0.000748 -0.014167 0.008174 -0.000905 -0.004741 4 H -0.000326 0.000046 -0.062874 -0.001380 -0.003952 -0.016772 5 C 0.017836 -0.013776 -0.578201 0.025838 -0.089503 -0.126153 6 C -0.015301 0.007694 -0.172706 -0.008438 -0.040529 -0.018959 7 H -0.007669 0.000978 0.010089 0.005799 -0.001925 -0.001754 8 H -0.035712 -0.010499 -0.088396 0.016939 -0.025399 -0.013449 9 C -0.011744 -0.043764 -0.032919 0.000691 -0.003319 -0.001347 10 H -0.007206 -0.022365 -0.012559 0.004978 -0.002614 -0.002159 11 C 0.365924 0.443012 0.000661 -0.002240 0.000805 0.001050 12 H 0.005505 0.015852 0.001774 -0.000423 0.000291 0.000140 13 H 0.435151 -0.027527 -0.000651 -0.000562 -0.000102 0.000077 14 H -0.027527 0.391213 -0.000622 -0.000422 0.000282 0.000025 15 C -0.000651 -0.000622 6.903717 0.245143 0.470429 0.558999 16 H -0.000562 -0.000422 0.245143 0.364234 -0.024433 -0.032613 17 H -0.000102 0.000282 0.470429 -0.024433 0.379778 0.029115 18 H 0.000077 0.000025 0.558999 -0.032613 0.029115 0.426334 19 O -0.000362 -0.000281 0.076916 -0.001240 0.004501 0.019127 20 O 0.000349 0.000471 0.032503 -0.004264 0.008074 0.007729 21 O 0.025645 -0.014471 0.027118 0.006620 0.003234 0.000884 22 O 0.002353 -0.010199 0.008396 0.001152 0.001266 0.000632 23 H 0.002056 0.003803 0.000451 0.000213 -0.000068 0.000094 19 20 21 22 23 1 H 0.007817 -0.005525 -0.001161 -0.000962 0.000052 2 C -0.003803 0.011205 0.010657 -0.001224 -0.000211 3 H -0.000265 0.000631 0.004103 0.008432 -0.001009 4 H 0.022913 -0.002782 -0.000101 0.001257 -0.000028 5 C -0.570872 -0.068268 -0.068373 -0.020000 0.005771 6 C 0.186706 -0.000436 0.057207 -0.010920 0.002589 7 H 0.046649 -0.008127 0.006883 -0.000297 0.000812 8 H 0.015243 -0.055538 -0.036777 -0.008469 -0.000637 9 C 0.014674 -0.000888 -0.075475 0.004555 -0.034966 10 H 0.002738 -0.003872 -0.024792 -0.044295 0.013558 11 C -0.003677 0.000053 0.058709 -0.026040 0.005677 12 H 0.000090 0.001553 -0.003455 -0.001387 -0.002234 13 H -0.000362 0.000349 0.025645 0.002353 0.002056 14 H -0.000281 0.000471 -0.014471 -0.010199 0.003803 15 C 0.076916 0.032503 0.027118 0.008396 0.000451 16 H -0.001240 -0.004264 0.006620 0.001152 0.000213 17 H 0.004501 0.008074 0.003234 0.001266 -0.000068 18 H 0.019127 0.007729 0.000884 0.000632 0.000094 19 O 8.803695 -0.300199 0.007395 0.000068 -0.000106 20 O -0.300199 8.809107 0.002605 0.000103 0.000024 21 O 0.007395 0.002605 8.689386 -0.276216 0.059125 22 O 0.000068 0.000103 -0.276216 8.579954 0.157150 23 H -0.000106 0.000024 0.059125 0.157150 0.613320 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001195 0.003691 0.004669 -0.002055 -0.005808 -0.002121 2 C 0.003691 0.006134 -0.003752 -0.003545 0.019114 -0.003888 3 H 0.004669 -0.003752 -0.003995 0.000141 0.004726 -0.002777 4 H -0.002055 -0.003545 0.000141 0.000226 0.001100 0.001351 5 C -0.005808 0.019114 0.004726 0.001100 -0.079014 0.056757 6 C -0.002121 -0.003888 -0.002777 0.001351 0.056757 0.087369 7 H 0.003185 -0.010291 -0.001071 -0.000660 -0.000236 -0.050322 8 H 0.000467 -0.004456 -0.000330 -0.000390 -0.017880 -0.073322 9 C -0.000937 -0.007092 -0.000562 -0.000227 -0.028659 -0.004567 10 H -0.000067 -0.002558 0.000760 -0.000145 -0.007624 -0.006685 11 C -0.000109 0.001330 0.000079 -0.000020 0.002605 0.003798 12 H 0.000040 0.000113 -0.000030 -0.000005 0.002461 0.002603 13 H 0.000012 0.000183 0.000056 -0.000004 0.000238 0.001926 14 H 0.000030 0.000104 -0.000043 -0.000019 0.000946 -0.000556 15 C -0.000855 0.007547 0.001634 0.002892 0.016966 0.018262 16 H 0.000357 -0.009288 -0.001786 -0.001216 0.006643 -0.014114 17 H 0.000083 0.004927 0.000594 0.000513 0.002077 0.008677 18 H -0.000291 0.008435 0.001182 0.000966 -0.009496 0.003662 19 O -0.000004 0.007458 0.001204 0.001026 -0.022673 -0.029680 20 O -0.000028 -0.001652 -0.000236 0.000307 0.046938 0.015034 21 O 0.000235 -0.001307 -0.000502 0.000015 0.003493 -0.002106 22 O 0.000032 0.000328 0.000054 0.000001 0.000271 0.001639 23 H 0.000005 0.000028 0.000015 -0.000001 -0.000137 0.000191 7 8 9 10 11 12 1 H 0.003185 0.000467 -0.000937 -0.000067 -0.000109 0.000040 2 C -0.010291 -0.004456 -0.007092 -0.002558 0.001330 0.000113 3 H -0.001071 -0.000330 -0.000562 0.000760 0.000079 -0.000030 4 H -0.000660 -0.000390 -0.000227 -0.000145 -0.000020 -0.000005 5 C -0.000236 -0.017880 -0.028659 -0.007624 0.002605 0.002461 6 C -0.050322 -0.073322 -0.004567 -0.006685 0.003798 0.002603 7 H 0.020951 0.028302 0.010163 0.010390 -0.006152 -0.003588 8 H 0.028302 0.066470 0.007972 0.008107 -0.009331 -0.002368 9 C 0.010163 0.007972 0.029543 -0.003455 0.001752 -0.002242 10 H 0.010390 0.008107 -0.003455 0.010663 -0.005146 -0.001136 11 C -0.006152 -0.009331 0.001752 -0.005146 0.006766 0.001377 12 H -0.003588 -0.002368 -0.002242 -0.001136 0.001377 0.001371 13 H -0.000461 -0.001352 -0.001056 -0.000276 0.000337 0.000342 14 H -0.002818 -0.003127 -0.002683 -0.003238 0.002255 0.001036 15 C 0.004435 -0.000047 -0.004250 -0.002208 0.000319 0.000056 16 H 0.001893 0.007234 0.006886 0.002342 -0.000875 -0.000157 17 H -0.001302 -0.005290 -0.004616 -0.001040 0.000591 0.000146 18 H -0.000770 -0.003104 -0.003139 -0.000945 0.000247 0.000057 19 O 0.014356 0.016723 0.008965 0.002889 -0.001158 -0.000778 20 O -0.018849 -0.015164 -0.004191 -0.000569 0.001015 0.000400 21 O -0.001218 -0.001201 0.002282 0.001342 -0.000530 -0.000107 22 O -0.000460 -0.001040 -0.001350 -0.001186 0.000820 0.000204 23 H -0.000019 -0.000073 -0.000143 -0.000152 0.000127 0.000022 13 14 15 16 17 18 1 H 0.000012 0.000030 -0.000855 0.000357 0.000083 -0.000291 2 C 0.000183 0.000104 0.007547 -0.009288 0.004927 0.008435 3 H 0.000056 -0.000043 0.001634 -0.001786 0.000594 0.001182 4 H -0.000004 -0.000019 0.002892 -0.001216 0.000513 0.000966 5 C 0.000238 0.000946 0.016966 0.006643 0.002077 -0.009496 6 C 0.001926 -0.000556 0.018262 -0.014114 0.008677 0.003662 7 H -0.000461 -0.002818 0.004435 0.001893 -0.001302 -0.000770 8 H -0.001352 -0.003127 -0.000047 0.007234 -0.005290 -0.003104 9 C -0.001056 -0.002683 -0.004250 0.006886 -0.004616 -0.003139 10 H -0.000276 -0.003238 -0.002208 0.002342 -0.001040 -0.000945 11 C 0.000337 0.002255 0.000319 -0.000875 0.000591 0.000247 12 H 0.000342 0.001036 0.000056 -0.000157 0.000146 0.000057 13 H 0.000092 -0.000143 -0.000187 -0.000018 0.000029 -0.000005 14 H -0.000143 0.008149 -0.000078 -0.000125 0.000110 0.000029 15 C -0.000187 -0.000078 -0.020112 0.005458 -0.007200 -0.003202 16 H -0.000018 -0.000125 0.005458 0.011601 -0.004713 -0.010298 17 H 0.000029 0.000110 -0.007200 -0.004713 0.000451 0.005794 18 H -0.000005 0.000029 -0.003202 -0.010298 0.005794 0.011060 19 O -0.000072 -0.000264 -0.012141 -0.003441 0.002485 0.008112 20 O 0.000129 0.000128 -0.008551 0.004184 -0.006841 -0.009365 21 O 0.000110 -0.001019 0.000539 -0.000246 0.000234 0.000222 22 O 0.000046 0.000881 0.000101 -0.000458 0.000183 0.000118 23 H -0.000002 0.000175 -0.000033 0.000011 -0.000012 -0.000006 19 20 21 22 23 1 H -0.000004 -0.000028 0.000235 0.000032 0.000005 2 C 0.007458 -0.001652 -0.001307 0.000328 0.000028 3 H 0.001204 -0.000236 -0.000502 0.000054 0.000015 4 H 0.001026 0.000307 0.000015 0.000001 -0.000001 5 C -0.022673 0.046938 0.003493 0.000271 -0.000137 6 C -0.029680 0.015034 -0.002106 0.001639 0.000191 7 H 0.014356 -0.018849 -0.001218 -0.000460 -0.000019 8 H 0.016723 -0.015164 -0.001201 -0.001040 -0.000073 9 C 0.008965 -0.004191 0.002282 -0.001350 -0.000143 10 H 0.002889 -0.000569 0.001342 -0.001186 -0.000152 11 C -0.001158 0.001015 -0.000530 0.000820 0.000127 12 H -0.000778 0.000400 -0.000107 0.000204 0.000022 13 H -0.000072 0.000129 0.000110 0.000046 -0.000002 14 H -0.000264 0.000128 -0.001019 0.000881 0.000175 15 C -0.012141 -0.008551 0.000539 0.000101 -0.000033 16 H -0.003441 0.004184 -0.000246 -0.000458 0.000011 17 H 0.002485 -0.006841 0.000234 0.000183 -0.000012 18 H 0.008112 -0.009365 0.000222 0.000118 -0.000006 19 O 0.482089 -0.176361 -0.000592 -0.000074 0.000006 20 O -0.176361 0.876127 -0.000014 0.000034 -0.000002 21 O -0.000592 -0.000014 0.001208 -0.001020 -0.000117 22 O -0.000074 0.000034 -0.001020 0.000736 0.000113 23 H 0.000006 -0.000002 -0.000117 0.000113 0.000004 Mulliken charges and spin densities: 1 2 1 H 0.288765 -0.000664 2 C -1.217092 0.011565 3 H 0.361569 0.000032 4 H 0.152058 0.000253 5 C 1.667244 -0.007190 6 C -0.536472 0.011134 7 H 0.283494 -0.004544 8 H 0.412562 -0.003200 9 C 0.823861 -0.001603 10 H 0.200202 0.000062 11 C -1.238531 0.000098 12 H 0.228295 -0.000182 13 H 0.253709 -0.000077 14 H 0.276657 -0.000268 15 C -1.432174 -0.000654 16 H 0.411287 -0.000126 17 H 0.278593 -0.004120 18 H 0.187703 -0.000736 19 O -0.327725 0.298075 20 O -0.424507 0.702471 21 O -0.458751 -0.000299 22 O -0.365310 -0.000028 23 H 0.174565 0.000001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.414700 0.011186 5 C 1.667244 -0.007190 6 C 0.159583 0.003391 9 C 1.024063 -0.001541 11 C -0.479871 -0.000429 15 C -0.554591 -0.005637 19 O -0.327725 0.298075 20 O -0.424507 0.702471 21 O -0.458751 -0.000299 22 O -0.190745 -0.000027 Electronic spatial extent (au): = 1760.7053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0709 Y= 0.0871 Z= 0.4681 Tot= 3.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9146 YY= -61.9150 ZZ= -59.7960 XY= 7.3527 XZ= -3.8456 YZ= 1.0653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7061 YY= 0.2936 ZZ= 2.4125 XY= 7.3527 XZ= -3.8456 YZ= 1.0653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.2347 YYY= 0.4902 ZZZ= -3.6702 XYY= -2.1225 XXY= -11.0637 XXZ= -13.0173 XZZ= 3.5762 YZZ= -0.3660 YYZ= 0.8796 XYZ= 0.8876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.3080 YYYY= -498.0598 ZZZZ= -284.9474 XXXY= 5.6853 XXXZ= -70.6570 YYYX= -15.4667 YYYZ= 2.6254 ZZZX= -6.6145 ZZZY= 0.1964 XXYY= -331.6912 XXZZ= -270.8535 YYZZ= -127.6381 XXYZ= 15.8436 YYXZ= -6.2571 ZZXY= -9.6315 N-N= 6.008310827806D+02 E-N=-2.459559998176D+03 KE= 5.340857925246D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.29554 -0.10546 -0.09858 2 C(13) -0.00099 -1.11086 -0.39638 -0.37054 3 H(1) -0.00047 -2.09449 -0.74737 -0.69865 4 H(1) -0.00012 -0.55020 -0.19632 -0.18353 5 C(13) -0.00935 -10.51295 -3.75128 -3.50674 6 C(13) 0.00275 3.08794 1.10185 1.03003 7 H(1) -0.00031 -1.38442 -0.49400 -0.46179 8 H(1) 0.00018 0.82306 0.29369 0.27454 9 C(13) -0.00093 -1.04697 -0.37359 -0.34923 10 H(1) 0.00017 0.74953 0.26745 0.25001 11 C(13) 0.00070 0.78353 0.27958 0.26136 12 H(1) -0.00001 -0.02596 -0.00926 -0.00866 13 H(1) -0.00001 -0.03972 -0.01417 -0.01325 14 H(1) 0.00005 0.22553 0.08048 0.07523 15 C(13) 0.00301 3.38695 1.20855 1.12976 16 H(1) -0.00036 -1.61041 -0.57463 -0.53718 17 H(1) -0.00013 -0.59141 -0.21103 -0.19727 18 H(1) -0.00024 -1.05190 -0.37535 -0.35088 19 O(17) 0.04002 -24.26052 -8.65676 -8.09244 20 O(17) 0.03993 -24.20444 -8.63675 -8.07373 21 O(17) -0.00017 0.10557 0.03767 0.03522 22 O(17) -0.00008 0.04838 0.01726 0.01614 23 H(1) 0.00000 0.00038 0.00013 0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000355 -0.002644 0.002999 2 Atom 0.000604 0.001256 -0.001860 3 Atom 0.000862 0.000461 -0.001324 4 Atom -0.003726 0.003961 -0.000235 5 Atom 0.008520 -0.001498 -0.007022 6 Atom 0.013827 -0.003028 -0.010799 7 Atom 0.009355 -0.004339 -0.005016 8 Atom 0.011415 -0.006975 -0.004439 9 Atom 0.003450 -0.001790 -0.001660 10 Atom 0.002609 -0.001540 -0.001069 11 Atom 0.002388 -0.000902 -0.001486 12 Atom 0.001660 -0.000701 -0.000959 13 Atom 0.001973 -0.000914 -0.001059 14 Atom 0.001335 -0.000656 -0.000679 15 Atom -0.008820 -0.001929 0.010748 16 Atom 0.001651 0.000610 -0.002261 17 Atom -0.001767 0.000943 0.000824 18 Atom -0.004453 0.008735 -0.004282 19 Atom -0.309648 0.706317 -0.396670 20 Atom -0.610910 1.266207 -0.655297 21 Atom 0.002579 -0.001094 -0.001484 22 Atom 0.001060 -0.000583 -0.000477 23 Atom 0.000964 -0.000434 -0.000530 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002520 0.005444 -0.003441 2 Atom -0.004879 0.004871 -0.004195 3 Atom -0.002968 0.002059 -0.001742 4 Atom -0.003120 0.002397 -0.006217 5 Atom -0.009716 0.001640 -0.000554 6 Atom 0.009514 -0.004042 -0.006812 7 Atom 0.006374 0.006083 0.001953 8 Atom 0.001653 -0.004132 -0.001173 9 Atom -0.000041 0.000084 -0.000071 10 Atom -0.000730 0.001640 -0.000293 11 Atom 0.001193 0.000333 0.000058 12 Atom 0.001055 0.000734 0.000305 13 Atom 0.000855 -0.000359 -0.000178 14 Atom 0.000196 0.000236 0.000006 15 Atom -0.008654 -0.004415 0.012578 16 Atom -0.004718 -0.001430 0.001657 17 Atom -0.008250 -0.006832 0.006965 18 Atom -0.002840 -0.000833 0.004061 19 Atom 0.842876 0.466643 0.870147 20 Atom 1.554009 0.844833 1.545359 21 Atom -0.001416 -0.000244 0.000129 22 Atom -0.000317 0.000063 0.000006 23 Atom -0.000383 -0.000120 0.000042 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.335 -0.833 -0.779 0.7715 -0.1190 -0.6250 1 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 0.3107 0.9277 0.2069 Bcc 0.0086 4.606 1.643 1.536 0.5552 -0.3538 0.7527 Baa -0.0057 -0.763 -0.272 -0.255 -0.5545 0.1088 0.8251 2 C(13) Bbb -0.0038 -0.504 -0.180 -0.168 0.5633 0.7789 0.2758 Bcc 0.0094 1.267 0.452 0.423 -0.6126 0.6176 -0.4932 Baa -0.0026 -1.368 -0.488 -0.456 -0.5604 -0.0748 0.8249 3 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.4812 0.7812 0.3978 Bcc 0.0048 2.571 0.917 0.858 0.6741 -0.6198 0.4017 Baa -0.0049 -2.640 -0.942 -0.881 0.8608 -0.0519 -0.5063 4 H(1) Bbb -0.0046 -2.475 -0.883 -0.826 0.4228 0.6267 0.6546 Bcc 0.0096 5.115 1.825 1.706 -0.2833 0.7776 -0.5614 Baa -0.0077 -1.032 -0.368 -0.344 0.4622 0.6737 -0.5766 5 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 0.2460 0.5273 0.8133 Bcc 0.0146 1.956 0.698 0.652 0.8520 -0.5177 0.0780 Baa -0.0148 -1.990 -0.710 -0.664 -0.0582 0.5338 0.8436 6 C(13) Bbb -0.0047 -0.631 -0.225 -0.210 -0.4802 0.7259 -0.4925 Bcc 0.0195 2.621 0.935 0.874 0.8752 0.4337 -0.2141 Baa -0.0074 -3.958 -1.412 -1.320 -0.4475 0.4287 0.7848 7 H(1) Bbb -0.0066 -3.512 -1.253 -1.172 -0.1315 0.8365 -0.5319 Bcc 0.0140 7.470 2.666 2.492 0.8845 0.3413 0.3180 Baa -0.0074 -3.967 -1.415 -1.323 -0.0025 0.9323 0.3616 8 H(1) Bbb -0.0052 -2.761 -0.985 -0.921 0.2591 -0.3486 0.9007 Bcc 0.0126 6.727 2.401 2.244 0.9658 0.0959 -0.2407 Baa -0.0018 -0.244 -0.087 -0.082 0.0007 0.9150 0.4034 9 C(13) Bbb -0.0016 -0.219 -0.078 -0.073 -0.0185 -0.4034 0.9149 Bcc 0.0035 0.463 0.165 0.155 0.9998 -0.0081 0.0166 Baa -0.0017 -0.907 -0.324 -0.302 -0.2736 0.3748 0.8858 10 H(1) Bbb -0.0017 -0.886 -0.316 -0.296 0.2723 0.9134 -0.3024 Bcc 0.0034 1.793 0.640 0.598 0.9225 -0.1585 0.3520 Baa -0.0015 -0.204 -0.073 -0.068 -0.1342 0.1669 0.9768 11 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 -0.2866 0.9371 -0.1995 Bcc 0.0028 0.376 0.134 0.125 0.9486 0.3067 0.0779 Baa -0.0012 -0.621 -0.222 -0.207 -0.0828 -0.4099 0.9083 12 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 -0.4142 0.8432 0.3428 Bcc 0.0023 1.205 0.430 0.402 0.9064 0.3478 0.2397 Baa -0.0012 -0.643 -0.230 -0.215 -0.1439 0.7869 0.6000 13 H(1) Bbb -0.0010 -0.559 -0.200 -0.187 0.2517 -0.5573 0.7912 Bcc 0.0023 1.203 0.429 0.401 0.9570 0.2649 -0.1179 Baa -0.0007 -0.381 -0.136 -0.127 -0.1419 0.3851 0.9119 14 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 -0.0434 0.9179 -0.3944 Bcc 0.0014 0.737 0.263 0.246 0.9889 0.0955 0.1135 Baa -0.0154 -2.060 -0.735 -0.687 0.7347 0.6513 -0.1896 15 C(13) Bbb -0.0055 -0.742 -0.265 -0.247 0.6197 -0.5307 0.5782 Bcc 0.0209 2.802 1.000 0.935 -0.2760 0.5423 0.7935 Baa -0.0037 -1.974 -0.704 -0.658 0.5906 0.7556 -0.2833 16 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.3682 0.0601 0.9278 Bcc 0.0064 3.426 1.222 1.143 0.7181 -0.6523 -0.2427 Baa -0.0089 -4.744 -1.693 -1.583 0.8105 0.5612 0.1676 17 H(1) Bbb -0.0059 -3.128 -1.116 -1.043 0.2188 -0.5556 0.8021 Bcc 0.0148 7.873 2.809 2.626 -0.5433 0.6135 0.5731 Baa -0.0054 -2.906 -1.037 -0.969 0.0456 -0.2666 0.9627 18 H(1) Bbb -0.0050 -2.688 -0.959 -0.897 0.9799 0.1995 0.0088 Bcc 0.0105 5.594 1.996 1.866 -0.1944 0.9430 0.2703 Baa -0.8754 63.345 22.603 21.130 -0.0224 -0.4727 0.8809 19 O(17) Bbb -0.7816 56.553 20.180 18.864 0.8978 -0.3972 -0.1904 Bcc 1.6570 -119.898 -42.783 -39.994 0.4399 0.7866 0.4333 Baa -1.5196 109.959 39.236 36.678 0.3079 -0.5871 0.7487 20 O(17) Bbb -1.4735 106.624 38.046 35.566 0.8433 -0.1960 -0.5005 Bcc 2.9932 -216.583 -77.282 -72.244 0.4406 0.7854 0.4347 Baa -0.0016 0.116 0.041 0.039 0.2711 0.8702 -0.4115 21 O(17) Bbb -0.0015 0.107 0.038 0.036 0.1846 0.3725 0.9095 Bcc 0.0031 -0.223 -0.079 -0.074 0.9447 -0.3225 -0.0597 Baa -0.0006 0.047 0.017 0.016 0.1856 0.9768 -0.1067 22 O(17) Bbb -0.0005 0.035 0.012 0.012 -0.0178 0.1120 0.9936 Bcc 0.0011 -0.081 -0.029 -0.027 0.9825 -0.1825 0.0382 Baa -0.0005 -0.292 -0.104 -0.097 -0.0765 -0.5603 0.8247 23 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 0.2482 0.7904 0.5600 Bcc 0.0011 0.572 0.204 0.191 0.9657 -0.2476 -0.0786 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.923955 0154,-0.3556859773,2.3363278508\C,-1.0011079092,-1.0518085153,1.501000 7466\H,-0.1060632144,-1.6709199935,1.4742716551\H,-1.8595837269,-1.700 6494263,1.6686217449\C,-1.1568159785,-0.3174691889,0.1829909007\C,-0.1 30141989,0.8050827254,-0.010810938\H,-0.4201763775,1.6329265562,0.6386 971452\H,-0.1893892798,1.1731678183,-1.0356312355\C,1.3174866925,0.478 9420686,0.3303366413\H,1.388514367,0.1116395553,1.3573250318\C,2.21437 73387,1.6929433371,0.1621190759\H,1.9083037193,2.485446747,0.844772861 9\H,2.1543442973,2.0737174646,-0.8582026104\H,3.249082256,1.4405958382 ,0.3880945482\C,-1.2541437322,-1.2704140971,-0.9939679959\H,-0.3080766 419,-1.7910344906,-1.1183334926\H,-1.4747943838,-0.7206506345,-1.90694 46964\H,-2.0450352491,-2.000459005,-0.8224917048\O,-2.4776450195,0.343 0232057,0.334142724\O,-2.810452806,1.0654675262,-0.6912564756\O,1.7039 542839,-0.5854164408,-0.5365871496\O,2.9349902139,-1.1213586138,-0.063 3685383\H,3.5482311544,-0.8337104593,-0.7467850895\\Version=EM64L-G09R evD.01\State=2-A\HF=-537.185669\S2=0.754643\S2-1=0.\S2A=0.750014\RMSD= 2.691e-09\RMSF=8.120e-06\Dipole=1.2072714,0.0294161,0.1910061\Quadrupo le=-1.8847248,0.1743827,1.7103421,5.3989498,-3.0234071,0.8932226\PG=C0 1 [X(C6H13O4)]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 4 days 0 hours 48 minutes 17.1 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 22:34:17 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: "24-mhp-avtz-17ooh-p014.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.9239550154,-0.3556859773,2.3363278508 C,0,-1.0011079092,-1.0518085153,1.5010007466 H,0,-0.1060632144,-1.6709199935,1.4742716551 H,0,-1.8595837269,-1.7006494263,1.6686217449 C,0,-1.1568159785,-0.3174691889,0.1829909007 C,0,-0.130141989,0.8050827254,-0.010810938 H,0,-0.4201763775,1.6329265562,0.6386971452 H,0,-0.1893892798,1.1731678183,-1.0356312355 C,0,1.3174866925,0.4789420686,0.3303366413 H,0,1.388514367,0.1116395553,1.3573250318 C,0,2.2143773387,1.6929433371,0.1621190759 H,0,1.9083037193,2.485446747,0.8447728619 H,0,2.1543442973,2.0737174646,-0.8582026104 H,0,3.249082256,1.4405958382,0.3880945482 C,0,-1.2541437322,-1.2704140971,-0.9939679959 H,0,-0.3080766419,-1.7910344906,-1.1183334926 H,0,-1.4747943838,-0.7206506345,-1.9069446964 H,0,-2.0450352491,-2.000459005,-0.8224917048 O,0,-2.4776450195,0.3430232057,0.334142724 O,0,-2.810452806,1.0654675262,-0.6912564756 O,0,1.7039542839,-0.5854164408,-0.5365871496 O,0,2.9349902139,-1.1213586138,-0.0633685383 H,0,3.5482311544,-0.8337104593,-0.7467850895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5168 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5335 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5175 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4845 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5226 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.093 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5187 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4261 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.087 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2977 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4236 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8925 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5604 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.3437 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2431 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.7794 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9537 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.2958 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.1174 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.6075 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.8659 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4305 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.5362 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5835 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.236 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.8335 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7849 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.3661 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.5423 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.1381 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.4343 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 106.3385 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5311 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.6236 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.6677 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.2452 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4978 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.6698 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.4596 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.7845 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.1102 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.4926 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.2682 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1908 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8094 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.1935 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8579 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.292 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.2548 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.6818 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 48.9393 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.518 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.3833 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -71.7217 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.8571 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.9557 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 169.2997 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.1215 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.9771 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -73.9495 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 170.4924 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 45.4939 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 156.3516 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 40.7934 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -84.205 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 38.0587 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -77.4994 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 157.5021 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.5565 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.7529 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.5596 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 63.7302 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -55.9603 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -176.1536 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -178.6127 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 61.6968 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -58.4965 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 178.7113 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 59.4719 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -62.9105 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.3242 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.0941 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 61.0062 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 64.7689 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -57.0009 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -178.9007 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 179.8317 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.0619 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -63.8379 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 62.0835 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -57.7962 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -178.7669 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -60.0374 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -179.9171 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.1122 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -179.1551 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 60.9652 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -60.0055 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -167.3341 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -49.328 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 70.9146 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -109.9904 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 -0.923955 -0.355686 2.336328 2 6 0 -1.001108 -1.051809 1.501001 3 1 0 -0.106063 -1.670920 1.474272 4 1 0 -1.859584 -1.700649 1.668622 5 6 0 -1.156816 -0.317469 0.182991 6 6 0 -0.130142 0.805083 -0.010811 7 1 0 -0.420176 1.632927 0.638697 8 1 0 -0.189389 1.173168 -1.035631 9 6 0 1.317487 0.478942 0.330337 10 1 0 1.388514 0.111640 1.357325 11 6 0 2.214377 1.692943 0.162119 12 1 0 1.908304 2.485447 0.844773 13 1 0 2.154344 2.073717 -0.858203 14 1 0 3.249082 1.440596 0.388095 15 6 0 -1.254144 -1.270414 -0.993968 16 1 0 -0.308077 -1.791034 -1.118333 17 1 0 -1.474794 -0.720651 -1.906945 18 1 0 -2.045035 -2.000459 -0.822492 19 8 0 -2.477645 0.343023 0.334143 20 8 0 -2.810453 1.065468 -0.691256 21 8 0 1.703954 -0.585416 -0.536587 22 8 0 2.934990 -1.121359 -0.063369 23 1 0 3.548231 -0.833710 -0.746785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090097 0.000000 3 H 1.772549 1.088631 0.000000 4 H 1.769226 1.089069 1.764508 0.000000 5 C 2.166228 1.516789 2.145534 2.148062 0.000000 6 C 2.736162 2.547980 2.887324 3.477090 1.533539 7 H 2.662766 2.879037 3.422317 3.774304 2.134092 8 H 3.774532 3.470433 3.794126 4.285016 2.154751 9 C 3.121645 3.014885 2.820813 4.078652 2.603489 10 H 2.554282 2.661682 2.329154 3.732484 2.835825 11 C 4.332805 4.434593 4.292058 5.512094 3.925193 12 H 4.280007 4.626822 4.661473 5.692021 4.205859 13 H 5.057959 5.029079 4.957034 6.061543 4.214931 14 H 4.943327 5.051213 4.703011 6.132344 4.748136 15 C 3.469384 2.517277 2.751491 2.764244 1.517501 16 H 3.791334 2.808498 2.603236 3.190997 2.141308 17 H 4.294413 3.456608 3.769491 3.727350 2.152091 18 H 3.733663 2.718150 3.023794 2.515934 2.152297 19 O 2.628858 2.342493 3.313648 2.517823 1.484482 20 O 3.839898 3.544373 4.414867 3.758268 2.326228 21 O 3.900298 3.418574 2.915139 4.336530 2.962025 22 O 4.608281 4.236149 3.451719 5.130624 4.177297 23 H 5.452939 5.079035 4.357508 5.985836 4.823739 6 7 8 9 10 6 C 0.000000 7 H 1.091470 0.000000 8 H 1.090529 1.751575 0.000000 9 C 1.522622 2.108611 2.149068 0.000000 10 H 2.158466 2.470243 3.056610 1.093006 0.000000 11 C 2.512961 2.677985 2.735483 1.518720 2.147345 12 H 2.776852 2.488188 3.107782 2.154013 2.483516 13 H 2.747068 3.010509 2.517053 2.157838 3.056928 14 H 3.461526 3.682832 3.731166 2.158512 2.483394 15 C 2.556886 3.433727 2.665808 3.380431 3.797669 16 H 2.828090 3.850095 2.967730 3.145456 3.553516 17 H 2.780517 3.623788 2.449082 3.773763 4.421165 18 H 3.492378 4.239897 3.682493 4.333935 4.582775 19 O 2.417284 2.447403 2.793123 3.797567 4.005949 20 O 2.777566 2.793601 2.645783 4.292732 4.768417 21 O 2.360898 3.288506 2.631808 1.426104 2.042619 22 O 3.620632 4.397286 3.996485 2.309174 2.435209 23 H 4.093621 4.873614 4.252152 2.803474 3.159959 11 12 13 14 15 11 C 0.000000 12 H 1.089844 0.000000 13 H 1.090710 1.769232 0.000000 14 H 1.088742 1.760101 1.775542 0.000000 15 C 4.706237 5.242951 4.776970 5.434953 0.000000 16 H 4.487810 5.201386 4.589934 5.036481 1.086994 17 H 4.869954 5.412611 4.698830 5.679190 1.088326 18 H 5.723048 6.207416 5.851066 6.429157 1.089899 19 O 4.885381 4.907878 5.086484 5.831208 2.421573 20 O 5.135260 5.161627 5.068890 6.166335 2.823132 21 O 2.437139 3.373443 2.716115 2.710569 3.070629 22 O 2.913833 3.858478 3.383738 2.620321 4.293842 23 H 2.998208 4.029792 3.226216 2.559279 4.828521 16 17 18 19 20 16 H 0.000000 17 H 1.768858 0.000000 18 H 1.774375 1.771757 0.000000 19 O 3.372079 2.675740 2.648936 0.000000 20 O 3.821503 2.540098 3.162751 1.297740 0.000000 21 O 2.416653 3.464190 4.017339 4.371035 4.809284 22 O 3.475471 4.796409 5.113682 5.621303 6.179528 23 H 3.990693 5.156504 5.714163 6.234123 6.636477 21 22 23 21 O 0.000000 22 O 1.423594 0.000000 23 H 1.872749 0.962218 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 -0.901906 -0.419711 2.312015 2 6 0 -0.978789 -1.093518 1.458561 3 1 0 -0.078912 -1.704191 1.409397 4 1 0 -1.830834 -1.753805 1.613842 5 6 0 -1.149032 -0.324990 0.162014 6 6 0 -0.132835 0.810930 -0.007605 7 1 0 -0.425400 1.618389 0.665984 8 1 0 -0.201731 1.206196 -1.021643 9 6 0 1.319590 0.487728 0.315473 10 1 0 1.400273 0.093285 1.331626 11 6 0 2.205430 1.713284 0.174728 12 1 0 1.897330 2.484383 0.880590 13 1 0 2.135674 2.121105 -0.834462 14 1 0 3.243604 1.463530 0.387273 15 6 0 -1.246209 -1.246409 -1.039798 16 1 0 -0.296749 -1.755555 -1.184201 17 1 0 -1.477257 -0.673920 -1.936083 18 1 0 -2.029985 -1.987408 -0.883295 19 8 0 -2.474201 0.320120 0.339344 20 8 0 -2.819540 1.067337 -0.663920 21 8 0 1.709103 -0.549443 -0.582485 22 8 0 2.947517 -1.087753 -0.131737 23 1 0 3.553943 -0.776554 -0.810903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1890987 0.7682166 0.6869585 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 600.8469559830 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 = 600.8310827806 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p014.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 = 0.7546 S= 0.5023 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) = -537.185669016 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.11577838D+03 **** Warning!!: The largest beta MO coefficient is 0.11486557D+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= 7.14D+01 1.15D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.05D+01 3.96D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.55D-01 8.73D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 7.64D-03 8.24D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 9.27D-05 7.83D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 8.79D-07 8.56D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 7.69D-09 7.35D-06. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 7.66D-11 6.09D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 7.99D-13 5.89D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.99D-14 7.37D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.30D-15 3.47D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-15 2.32D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 5.03D-15 6.65D-09. 1 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 4.90D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 546 with 72 vectors. Isotropic polarizability for W= 0.000000 94.64 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 -- -19.36398 -19.32175 -19.31968 -19.31437 -10.36321 Alpha occ. eigenvalues -- -10.35410 -10.29944 -10.28698 -10.28697 -10.27627 Alpha occ. eigenvalues -- -1.30028 -1.24645 -1.03267 -0.98983 -0.89311 Alpha occ. eigenvalues -- -0.86164 -0.80430 -0.80184 -0.71081 -0.66431 Alpha occ. eigenvalues -- -0.64896 -0.60858 -0.59573 -0.58484 -0.56879 Alpha occ. eigenvalues -- -0.55491 -0.54199 -0.51775 -0.51621 -0.49029 Alpha occ. eigenvalues -- -0.48338 -0.47805 -0.46934 -0.46161 -0.44573 Alpha occ. eigenvalues -- -0.43037 -0.42892 -0.40103 -0.36522 -0.35784 Alpha occ. eigenvalues -- -0.35528 Alpha virt. eigenvalues -- 0.02571 0.03491 0.03655 0.04032 0.05069 Alpha virt. eigenvalues -- 0.05295 0.05777 0.06027 0.06715 0.07447 Alpha virt. eigenvalues -- 0.07769 0.08082 0.09001 0.09759 0.10190 Alpha virt. eigenvalues -- 0.10621 0.10984 0.11410 0.11823 0.12659 Alpha virt. eigenvalues -- 0.12829 0.13126 0.13505 0.14146 0.14414 Alpha virt. eigenvalues -- 0.14535 0.14906 0.15032 0.15300 0.15995 Alpha virt. eigenvalues -- 0.16925 0.17324 0.17443 0.17881 0.18267 Alpha virt. eigenvalues -- 0.18366 0.19487 0.19649 0.20241 0.20650 Alpha virt. eigenvalues -- 0.21366 0.22142 0.22368 0.22841 0.23094 Alpha virt. eigenvalues -- 0.23407 0.24449 0.24649 0.25120 0.25348 Alpha virt. eigenvalues -- 0.25929 0.26492 0.26936 0.27279 0.27381 Alpha virt. eigenvalues -- 0.28433 0.28853 0.29042 0.29351 0.29561 Alpha virt. eigenvalues -- 0.29915 0.30525 0.31186 0.31498 0.31933 Alpha virt. eigenvalues -- 0.32663 0.32922 0.33815 0.34237 0.34347 Alpha virt. eigenvalues -- 0.34727 0.35237 0.35730 0.36355 0.36826 Alpha virt. eigenvalues -- 0.37296 0.37658 0.38038 0.38195 0.38719 Alpha virt. eigenvalues -- 0.39408 0.40120 0.40310 0.40658 0.40812 Alpha virt. eigenvalues -- 0.41552 0.41695 0.42364 0.42629 0.43067 Alpha virt. eigenvalues -- 0.43182 0.43517 0.43972 0.44283 0.44786 Alpha virt. eigenvalues -- 0.45087 0.45630 0.45945 0.46194 0.46886 Alpha virt. eigenvalues -- 0.47501 0.48088 0.48800 0.48839 0.49283 Alpha virt. eigenvalues -- 0.49955 0.50581 0.50680 0.51066 0.51563 Alpha virt. eigenvalues -- 0.51783 0.52230 0.53154 0.53609 0.54274 Alpha virt. eigenvalues -- 0.55081 0.55238 0.55883 0.56142 0.56646 Alpha virt. eigenvalues -- 0.57084 0.57652 0.58136 0.58351 0.59593 Alpha virt. eigenvalues -- 0.59878 0.60617 0.61055 0.61578 0.62114 Alpha virt. eigenvalues -- 0.62320 0.63391 0.63853 0.64524 0.65276 Alpha virt. eigenvalues -- 0.65600 0.65952 0.66836 0.67449 0.67673 Alpha virt. eigenvalues -- 0.69037 0.69258 0.69612 0.71004 0.71517 Alpha virt. eigenvalues -- 0.71839 0.72509 0.73234 0.73631 0.74444 Alpha virt. eigenvalues -- 0.74947 0.75502 0.76288 0.76800 0.77102 Alpha virt. eigenvalues -- 0.77983 0.78385 0.79071 0.79333 0.80444 Alpha virt. eigenvalues -- 0.80973 0.82086 0.82269 0.82595 0.83200 Alpha virt. eigenvalues -- 0.84061 0.84369 0.85093 0.85267 0.86050 Alpha virt. eigenvalues -- 0.87234 0.87388 0.88103 0.88253 0.88782 Alpha virt. eigenvalues -- 0.89569 0.90333 0.90756 0.91375 0.92030 Alpha virt. eigenvalues -- 0.92583 0.92918 0.93279 0.93529 0.94091 Alpha virt. eigenvalues -- 0.94364 0.95113 0.95302 0.95552 0.97196 Alpha virt. eigenvalues -- 0.97583 0.98154 0.98384 0.99143 1.00045 Alpha virt. eigenvalues -- 1.00456 1.00588 1.01656 1.01967 1.02533 Alpha virt. eigenvalues -- 1.03253 1.03540 1.04080 1.04503 1.05233 Alpha virt. eigenvalues -- 1.05470 1.05881 1.06606 1.07594 1.08772 Alpha virt. eigenvalues -- 1.09085 1.09823 1.09944 1.10348 1.10584 Alpha virt. eigenvalues -- 1.11998 1.12201 1.13007 1.13361 1.14514 Alpha virt. eigenvalues -- 1.15455 1.16248 1.16391 1.17585 1.18261 Alpha virt. eigenvalues -- 1.18745 1.19484 1.20271 1.20708 1.21386 Alpha virt. eigenvalues -- 1.21455 1.21780 1.22324 1.23661 1.24745 Alpha virt. eigenvalues -- 1.25164 1.25991 1.26127 1.26664 1.27967 Alpha virt. eigenvalues -- 1.28391 1.30272 1.30369 1.30644 1.32206 Alpha virt. eigenvalues -- 1.32787 1.33296 1.34185 1.34596 1.36014 Alpha virt. eigenvalues -- 1.36552 1.37271 1.37351 1.38291 1.38811 Alpha virt. eigenvalues -- 1.39980 1.40152 1.40848 1.41599 1.41753 Alpha virt. eigenvalues -- 1.42937 1.43018 1.43911 1.44580 1.45277 Alpha virt. eigenvalues -- 1.45423 1.46317 1.46847 1.47457 1.48718 Alpha virt. eigenvalues -- 1.48825 1.50438 1.51660 1.52169 1.52206 Alpha virt. eigenvalues -- 1.52916 1.53235 1.54352 1.54872 1.55921 Alpha virt. eigenvalues -- 1.56770 1.57111 1.58331 1.58669 1.59263 Alpha virt. eigenvalues -- 1.59807 1.60263 1.61316 1.62000 1.62288 Alpha virt. eigenvalues -- 1.62787 1.63583 1.64001 1.64398 1.65262 Alpha virt. eigenvalues -- 1.65620 1.66299 1.66992 1.67089 1.68150 Alpha virt. eigenvalues -- 1.68712 1.69596 1.70258 1.71443 1.72053 Alpha virt. eigenvalues -- 1.72238 1.73261 1.74821 1.75413 1.75619 Alpha virt. eigenvalues -- 1.76421 1.76790 1.77419 1.77943 1.78962 Alpha virt. eigenvalues -- 1.79138 1.80067 1.80204 1.81744 1.82500 Alpha virt. eigenvalues -- 1.83030 1.84000 1.84382 1.85470 1.86049 Alpha virt. eigenvalues -- 1.87083 1.87599 1.88776 1.90188 1.90228 Alpha virt. eigenvalues -- 1.90657 1.91745 1.93397 1.94146 1.94280 Alpha virt. eigenvalues -- 1.94622 1.97102 1.97736 1.98106 1.99537 Alpha virt. eigenvalues -- 2.00282 2.00920 2.02529 2.03144 2.03950 Alpha virt. eigenvalues -- 2.04849 2.05333 2.05660 2.06450 2.07509 Alpha virt. eigenvalues -- 2.08450 2.09410 2.09953 2.11036 2.11644 Alpha virt. eigenvalues -- 2.12368 2.13557 2.14496 2.15865 2.16659 Alpha virt. eigenvalues -- 2.16786 2.17637 2.19339 2.20161 2.20327 Alpha virt. eigenvalues -- 2.21327 2.21907 2.22284 2.23902 2.25023 Alpha virt. eigenvalues -- 2.25640 2.26950 2.27494 2.28490 2.29459 Alpha virt. eigenvalues -- 2.30375 2.32166 2.32488 2.33648 2.34810 Alpha virt. eigenvalues -- 2.35389 2.35967 2.36952 2.37486 2.39253 Alpha virt. eigenvalues -- 2.39638 2.41317 2.42090 2.43599 2.43912 Alpha virt. eigenvalues -- 2.44733 2.46424 2.49038 2.49606 2.51124 Alpha virt. eigenvalues -- 2.52668 2.53709 2.55402 2.55792 2.56549 Alpha virt. eigenvalues -- 2.57941 2.59343 2.61592 2.63251 2.64343 Alpha virt. eigenvalues -- 2.65720 2.67377 2.68186 2.70082 2.70885 Alpha virt. eigenvalues -- 2.71737 2.72906 2.74187 2.76466 2.77036 Alpha virt. eigenvalues -- 2.78856 2.79947 2.81840 2.85458 2.88026 Alpha virt. eigenvalues -- 2.88961 2.90124 2.91728 2.94950 2.96979 Alpha virt. eigenvalues -- 2.97389 2.98501 3.01906 3.02759 3.04797 Alpha virt. eigenvalues -- 3.05824 3.07277 3.08577 3.11322 3.15211 Alpha virt. eigenvalues -- 3.17237 3.19285 3.20559 3.22889 3.25308 Alpha virt. eigenvalues -- 3.25977 3.27510 3.29964 3.31354 3.32166 Alpha virt. eigenvalues -- 3.33962 3.34353 3.35979 3.37008 3.39027 Alpha virt. eigenvalues -- 3.39605 3.40285 3.41703 3.42033 3.44710 Alpha virt. eigenvalues -- 3.46273 3.47201 3.47664 3.48512 3.49708 Alpha virt. eigenvalues -- 3.51748 3.52325 3.53412 3.54291 3.55034 Alpha virt. eigenvalues -- 3.56749 3.58337 3.58648 3.59527 3.60915 Alpha virt. eigenvalues -- 3.61271 3.61947 3.62826 3.64015 3.65953 Alpha virt. eigenvalues -- 3.67316 3.68998 3.69022 3.70009 3.70785 Alpha virt. eigenvalues -- 3.71052 3.72149 3.73615 3.74921 3.75385 Alpha virt. eigenvalues -- 3.76328 3.76881 3.78273 3.79126 3.80698 Alpha virt. eigenvalues -- 3.81442 3.81901 3.83509 3.84275 3.86365 Alpha virt. eigenvalues -- 3.87545 3.89821 3.90706 3.92064 3.92468 Alpha virt. eigenvalues -- 3.94041 3.94946 3.95459 3.97308 3.97365 Alpha virt. eigenvalues -- 3.98973 4.00461 4.01637 4.02598 4.03827 Alpha virt. eigenvalues -- 4.04028 4.04967 4.06378 4.06697 4.07698 Alpha virt. eigenvalues -- 4.09155 4.09954 4.11160 4.12444 4.13844 Alpha virt. eigenvalues -- 4.15521 4.15709 4.16993 4.18293 4.19900 Alpha virt. eigenvalues -- 4.20967 4.22237 4.23094 4.24048 4.25767 Alpha virt. eigenvalues -- 4.26351 4.27428 4.29317 4.29685 4.32883 Alpha virt. eigenvalues -- 4.33323 4.35337 4.35884 4.37717 4.38504 Alpha virt. eigenvalues -- 4.39054 4.43039 4.43780 4.45918 4.46719 Alpha virt. eigenvalues -- 4.48618 4.49501 4.50875 4.52300 4.53319 Alpha virt. eigenvalues -- 4.53651 4.54264 4.56315 4.57586 4.58212 Alpha virt. eigenvalues -- 4.59471 4.60120 4.62104 4.62794 4.64344 Alpha virt. eigenvalues -- 4.65447 4.66500 4.67183 4.67909 4.69381 Alpha virt. eigenvalues -- 4.70615 4.72040 4.73723 4.74668 4.76872 Alpha virt. eigenvalues -- 4.77639 4.79105 4.81270 4.83097 4.83367 Alpha virt. eigenvalues -- 4.85902 4.87177 4.87518 4.89641 4.91963 Alpha virt. eigenvalues -- 4.92725 4.93741 4.94850 4.97731 4.99316 Alpha virt. eigenvalues -- 5.01392 5.02620 5.03608 5.04838 5.06805 Alpha virt. eigenvalues -- 5.07439 5.08665 5.10675 5.12531 5.13371 Alpha virt. eigenvalues -- 5.13912 5.15613 5.16249 5.17897 5.19017 Alpha virt. eigenvalues -- 5.20571 5.20785 5.22476 5.24461 5.26169 Alpha virt. eigenvalues -- 5.27435 5.28198 5.29648 5.30779 5.30951 Alpha virt. eigenvalues -- 5.32080 5.34822 5.35536 5.36767 5.40082 Alpha virt. eigenvalues -- 5.41393 5.41921 5.46518 5.47782 5.49407 Alpha virt. eigenvalues -- 5.51297 5.52223 5.54211 5.55035 5.55968 Alpha virt. eigenvalues -- 5.60546 5.61044 5.64964 5.65658 5.69384 Alpha virt. eigenvalues -- 5.70599 5.77114 5.79182 5.82593 5.84916 Alpha virt. eigenvalues -- 5.85821 5.88296 5.89966 5.90899 5.93464 Alpha virt. eigenvalues -- 5.94928 5.95893 5.97860 6.00708 6.02928 Alpha virt. eigenvalues -- 6.04261 6.05616 6.08745 6.10565 6.13353 Alpha virt. eigenvalues -- 6.14829 6.20780 6.25464 6.29036 6.31245 Alpha virt. eigenvalues -- 6.31911 6.32752 6.36212 6.38823 6.46069 Alpha virt. eigenvalues -- 6.48458 6.51195 6.54475 6.55932 6.56546 Alpha virt. eigenvalues -- 6.60132 6.61248 6.64938 6.66435 6.67247 Alpha virt. eigenvalues -- 6.68465 6.69553 6.71800 6.74134 6.75765 Alpha virt. eigenvalues -- 6.77260 6.80125 6.81956 6.84418 6.86662 Alpha virt. eigenvalues -- 6.90983 6.93193 6.93850 6.95744 7.00962 Alpha virt. eigenvalues -- 7.04157 7.06271 7.07048 7.10171 7.16503 Alpha virt. eigenvalues -- 7.20608 7.20772 7.21329 7.28150 7.34552 Alpha virt. eigenvalues -- 7.35816 7.38313 7.43777 7.47493 7.52521 Alpha virt. eigenvalues -- 7.60804 7.77134 7.83229 7.89820 8.03477 Alpha virt. eigenvalues -- 8.23401 8.38986 8.41174 13.79713 15.37654 Alpha virt. eigenvalues -- 15.77384 15.89889 17.62603 17.86311 18.06263 Alpha virt. eigenvalues -- 18.16408 18.73025 19.87546 Beta occ. eigenvalues -- -19.35486 -19.32175 -19.31968 -19.29769 -10.36355 Beta occ. eigenvalues -- -10.35412 -10.29926 -10.28697 -10.28696 -10.27607 Beta occ. eigenvalues -- -1.27157 -1.24645 -1.03242 -0.96878 -0.88398 Beta occ. eigenvalues -- -0.84962 -0.80355 -0.80084 -0.70820 -0.65712 Beta occ. eigenvalues -- -0.64849 -0.59993 -0.58052 -0.57076 -0.56142 Beta occ. eigenvalues -- -0.55251 -0.51704 -0.51604 -0.50364 -0.48750 Beta occ. eigenvalues -- -0.48146 -0.47250 -0.46180 -0.46077 -0.44404 Beta occ. eigenvalues -- -0.42778 -0.41704 -0.40098 -0.36374 -0.33920 Beta virt. eigenvalues -- -0.02387 0.02574 0.03487 0.03666 0.04061 Beta virt. eigenvalues -- 0.05085 0.05297 0.05789 0.06049 0.06768 Beta virt. eigenvalues -- 0.07450 0.07777 0.08141 0.09024 0.09759 Beta virt. eigenvalues -- 0.10210 0.10641 0.11013 0.11424 0.11848 Beta virt. eigenvalues -- 0.12694 0.12902 0.13147 0.13633 0.14156 Beta virt. eigenvalues -- 0.14436 0.14545 0.14904 0.15096 0.15393 Beta virt. eigenvalues -- 0.16106 0.17012 0.17401 0.17468 0.17903 Beta virt. eigenvalues -- 0.18355 0.18418 0.19526 0.19679 0.20280 Beta virt. eigenvalues -- 0.20756 0.21472 0.22310 0.22711 0.22840 Beta virt. eigenvalues -- 0.23231 0.23503 0.24460 0.24866 0.25185 Beta virt. eigenvalues -- 0.25416 0.25974 0.26571 0.26986 0.27455 Beta virt. eigenvalues -- 0.27669 0.28508 0.28886 0.29308 0.29566 Beta virt. eigenvalues -- 0.29727 0.29986 0.30591 0.31205 0.31530 Beta virt. eigenvalues -- 0.31996 0.32805 0.32995 0.33839 0.34265 Beta virt. eigenvalues -- 0.34363 0.34780 0.35261 0.35781 0.36369 Beta virt. eigenvalues -- 0.36846 0.37333 0.37683 0.38043 0.38247 Beta virt. eigenvalues -- 0.38749 0.39427 0.40146 0.40335 0.40708 Beta virt. eigenvalues -- 0.40808 0.41613 0.41708 0.42392 0.42695 Beta virt. eigenvalues -- 0.43089 0.43218 0.43545 0.43984 0.44348 Beta virt. eigenvalues -- 0.44820 0.45117 0.45655 0.45977 0.46196 Beta virt. eigenvalues -- 0.46912 0.47509 0.48117 0.48813 0.48874 Beta virt. eigenvalues -- 0.49303 0.49965 0.50617 0.50722 0.51151 Beta virt. eigenvalues -- 0.51567 0.51795 0.52246 0.53176 0.53637 Beta virt. eigenvalues -- 0.54291 0.55128 0.55249 0.55910 0.56187 Beta virt. eigenvalues -- 0.56670 0.57104 0.57671 0.58173 0.58371 Beta virt. eigenvalues -- 0.59607 0.59893 0.60646 0.61106 0.61610 Beta virt. eigenvalues -- 0.62174 0.62338 0.63408 0.63928 0.64570 Beta virt. eigenvalues -- 0.65304 0.65771 0.65991 0.66904 0.67470 Beta virt. eigenvalues -- 0.67699 0.69085 0.69280 0.69765 0.71082 Beta virt. eigenvalues -- 0.71567 0.71899 0.72604 0.73243 0.73664 Beta virt. eigenvalues -- 0.74485 0.74962 0.75607 0.76338 0.76834 Beta virt. eigenvalues -- 0.77185 0.78038 0.78450 0.79163 0.79548 Beta virt. eigenvalues -- 0.80567 0.81001 0.82111 0.82341 0.82744 Beta virt. eigenvalues -- 0.83256 0.84076 0.84487 0.85105 0.85359 Beta virt. eigenvalues -- 0.86162 0.87279 0.87437 0.88187 0.88264 Beta virt. eigenvalues -- 0.88880 0.89643 0.90372 0.90767 0.91519 Beta virt. eigenvalues -- 0.92068 0.92625 0.93016 0.93378 0.93558 Beta virt. eigenvalues -- 0.94177 0.94411 0.95127 0.95367 0.95605 Beta virt. eigenvalues -- 0.97249 0.97618 0.98290 0.98444 0.99184 Beta virt. eigenvalues -- 1.00081 1.00516 1.00607 1.01724 1.02018 Beta virt. eigenvalues -- 1.02654 1.03334 1.03677 1.04183 1.04576 Beta virt. eigenvalues -- 1.05281 1.05498 1.06026 1.06682 1.07632 Beta virt. eigenvalues -- 1.08841 1.09114 1.09872 1.09972 1.10387 Beta virt. eigenvalues -- 1.10692 1.12074 1.12232 1.13057 1.13400 Beta virt. eigenvalues -- 1.14530 1.15499 1.16286 1.16424 1.17638 Beta virt. eigenvalues -- 1.18297 1.18752 1.19550 1.20296 1.20773 Beta virt. eigenvalues -- 1.21397 1.21458 1.21849 1.22408 1.23679 Beta virt. eigenvalues -- 1.24757 1.25275 1.26000 1.26159 1.26760 Beta virt. eigenvalues -- 1.27987 1.28411 1.30337 1.30383 1.30702 Beta virt. eigenvalues -- 1.32295 1.32813 1.33408 1.34220 1.34618 Beta virt. eigenvalues -- 1.36052 1.36599 1.37310 1.37363 1.38363 Beta virt. eigenvalues -- 1.38857 1.40041 1.40259 1.40902 1.41766 Beta virt. eigenvalues -- 1.41850 1.43026 1.43072 1.43995 1.44704 Beta virt. eigenvalues -- 1.45374 1.45461 1.46564 1.47085 1.47510 Beta virt. eigenvalues -- 1.48877 1.48901 1.50493 1.51696 1.52221 Beta virt. eigenvalues -- 1.52288 1.53001 1.53314 1.54423 1.54907 Beta virt. eigenvalues -- 1.55950 1.56838 1.57199 1.58361 1.58715 Beta virt. eigenvalues -- 1.59469 1.59883 1.60333 1.61350 1.62068 Beta virt. eigenvalues -- 1.62358 1.62859 1.63609 1.64084 1.64444 Beta virt. eigenvalues -- 1.65269 1.65725 1.66325 1.67019 1.67146 Beta virt. eigenvalues -- 1.68165 1.68789 1.69682 1.70291 1.71477 Beta virt. eigenvalues -- 1.72111 1.72326 1.73363 1.74936 1.75443 Beta virt. eigenvalues -- 1.75701 1.76490 1.76827 1.77470 1.78022 Beta virt. eigenvalues -- 1.79061 1.79215 1.80137 1.80230 1.82000 Beta virt. eigenvalues -- 1.82633 1.83071 1.84089 1.84439 1.85534 Beta virt. eigenvalues -- 1.86086 1.87108 1.87640 1.88918 1.90219 Beta virt. eigenvalues -- 1.90279 1.90715 1.91912 1.93473 1.94188 Beta virt. eigenvalues -- 1.94388 1.94713 1.97313 1.97842 1.98219 Beta virt. eigenvalues -- 1.99681 2.00393 2.01076 2.02714 2.03338 Beta virt. eigenvalues -- 2.04126 2.05098 2.05407 2.05948 2.06602 Beta virt. eigenvalues -- 2.07577 2.08560 2.09583 2.10009 2.11135 Beta virt. eigenvalues -- 2.11975 2.12506 2.13821 2.14584 2.16282 Beta virt. eigenvalues -- 2.16815 2.16994 2.17956 2.19530 2.20311 Beta virt. eigenvalues -- 2.20505 2.21526 2.22111 2.22708 2.24351 Beta virt. eigenvalues -- 2.25248 2.26238 2.27192 2.27864 2.28733 Beta virt. eigenvalues -- 2.30032 2.30601 2.32308 2.32708 2.33973 Beta virt. eigenvalues -- 2.34924 2.35827 2.36045 2.37203 2.37768 Beta virt. eigenvalues -- 2.39416 2.39934 2.41735 2.42360 2.43818 Beta virt. eigenvalues -- 2.44031 2.44891 2.46934 2.49186 2.49757 Beta virt. eigenvalues -- 2.51305 2.52845 2.53888 2.55581 2.55927 Beta virt. eigenvalues -- 2.56716 2.58249 2.59483 2.61937 2.63438 Beta virt. eigenvalues -- 2.64689 2.65986 2.67560 2.68579 2.70355 Beta virt. eigenvalues -- 2.71025 2.72084 2.73297 2.74312 2.76798 Beta virt. eigenvalues -- 2.77094 2.79020 2.80069 2.82054 2.85584 Beta virt. eigenvalues -- 2.88190 2.89148 2.90227 2.91890 2.95235 Beta virt. eigenvalues -- 2.97150 2.97517 2.98648 3.02152 3.03074 Beta virt. eigenvalues -- 3.05173 3.05877 3.07665 3.08718 3.11541 Beta virt. eigenvalues -- 3.15447 3.17344 3.19516 3.20672 3.23265 Beta virt. eigenvalues -- 3.25632 3.26080 3.27803 3.30357 3.31451 Beta virt. eigenvalues -- 3.32341 3.34102 3.34531 3.36529 3.37107 Beta virt. eigenvalues -- 3.39116 3.39672 3.40424 3.41980 3.42096 Beta virt. eigenvalues -- 3.44822 3.46304 3.47259 3.47794 3.48590 Beta virt. eigenvalues -- 3.49767 3.51934 3.52428 3.53494 3.54407 Beta virt. eigenvalues -- 3.55170 3.56795 3.58377 3.58704 3.59559 Beta virt. eigenvalues -- 3.61029 3.61374 3.62045 3.62906 3.64120 Beta virt. eigenvalues -- 3.66017 3.67395 3.69018 3.69073 3.70084 Beta virt. eigenvalues -- 3.70813 3.71079 3.72240 3.73651 3.74980 Beta virt. eigenvalues -- 3.75396 3.76376 3.76915 3.78350 3.79155 Beta virt. eigenvalues -- 3.80743 3.81481 3.81989 3.83600 3.84338 Beta virt. eigenvalues -- 3.86407 3.87609 3.89885 3.90727 3.92127 Beta virt. eigenvalues -- 3.92506 3.94063 3.94981 3.95499 3.97370 Beta virt. eigenvalues -- 3.97487 3.99025 4.00529 4.01681 4.02729 Beta virt. eigenvalues -- 4.03883 4.04097 4.05009 4.06451 4.06805 Beta virt. eigenvalues -- 4.07740 4.09248 4.10159 4.11192 4.12486 Beta virt. eigenvalues -- 4.13896 4.15595 4.15891 4.17029 4.18412 Beta virt. eigenvalues -- 4.19978 4.21042 4.22304 4.23182 4.24091 Beta virt. eigenvalues -- 4.25911 4.26450 4.27558 4.29355 4.29818 Beta virt. eigenvalues -- 4.32913 4.33375 4.35371 4.35976 4.37881 Beta virt. eigenvalues -- 4.38553 4.39095 4.43109 4.43954 4.46000 Beta virt. eigenvalues -- 4.46902 4.48953 4.49628 4.50907 4.52555 Beta virt. eigenvalues -- 4.53354 4.53974 4.54567 4.56420 4.57869 Beta virt. eigenvalues -- 4.58486 4.59741 4.60318 4.62255 4.62832 Beta virt. eigenvalues -- 4.64393 4.65562 4.66900 4.67384 4.69052 Beta virt. eigenvalues -- 4.69849 4.70739 4.72172 4.73910 4.74889 Beta virt. eigenvalues -- 4.76926 4.78430 4.79232 4.81495 4.83194 Beta virt. eigenvalues -- 4.83624 4.85999 4.87357 4.87725 4.90265 Beta virt. eigenvalues -- 4.92369 4.92878 4.93782 4.94908 4.97918 Beta virt. eigenvalues -- 4.99388 5.01418 5.02780 5.03724 5.04887 Beta virt. eigenvalues -- 5.06853 5.07518 5.08749 5.10743 5.12576 Beta virt. eigenvalues -- 5.13577 5.13969 5.15697 5.16336 5.17944 Beta virt. eigenvalues -- 5.19109 5.20616 5.20808 5.22517 5.24571 Beta virt. eigenvalues -- 5.26272 5.27511 5.28265 5.29764 5.30818 Beta virt. eigenvalues -- 5.30967 5.32131 5.34862 5.35570 5.36805 Beta virt. eigenvalues -- 5.40152 5.41407 5.41958 5.46539 5.47813 Beta virt. eigenvalues -- 5.49493 5.51362 5.52270 5.54383 5.55068 Beta virt. eigenvalues -- 5.55986 5.60594 5.61086 5.65005 5.65721 Beta virt. eigenvalues -- 5.69474 5.70616 5.77313 5.79839 5.82743 Beta virt. eigenvalues -- 5.85008 5.85969 5.88725 5.90045 5.90972 Beta virt. eigenvalues -- 5.93586 5.95085 5.96499 5.97943 6.00903 Beta virt. eigenvalues -- 6.03396 6.05060 6.05995 6.09042 6.11687 Beta virt. eigenvalues -- 6.13987 6.15153 6.20895 6.26727 6.31453 Beta virt. eigenvalues -- 6.32216 6.32891 6.35013 6.37333 6.40170 Beta virt. eigenvalues -- 6.46249 6.48486 6.51775 6.55758 6.56852 Beta virt. eigenvalues -- 6.58264 6.60631 6.61860 6.65843 6.67645 Beta virt. eigenvalues -- 6.68186 6.69444 6.70429 6.72057 6.75350 Beta virt. eigenvalues -- 6.76081 6.77846 6.81049 6.82150 6.88816 Beta virt. eigenvalues -- 6.91017 6.91633 6.93854 6.94230 6.96317 Beta virt. eigenvalues -- 7.03482 7.05864 7.06691 7.09225 7.10229 Beta virt. eigenvalues -- 7.16599 7.20839 7.22524 7.24922 7.29260 Beta virt. eigenvalues -- 7.34929 7.37564 7.39186 7.45175 7.47632 Beta virt. eigenvalues -- 7.55469 7.60909 7.77142 7.83934 7.90206 Beta virt. eigenvalues -- 8.04757 8.23405 8.38987 8.42199 13.82500 Beta virt. eigenvalues -- 15.37662 15.78713 15.89961 17.62606 17.86306 Beta virt. eigenvalues -- 18.06264 18.16431 18.73046 19.87571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.439867 0.364056 -0.030577 -0.045807 0.070859 -0.096543 2 C 0.364056 6.758989 0.311233 0.532519 -0.706786 -0.004963 3 H -0.030577 0.311233 0.413754 -0.016037 -0.079202 0.040645 4 H -0.045807 0.532519 -0.016037 0.556014 -0.169309 0.053446 5 C 0.070859 -0.706786 -0.079202 -0.169309 7.898661 -0.783401 6 C -0.096543 -0.004963 0.040645 0.053446 -0.783401 6.935008 7 H -0.031602 -0.039324 0.009885 -0.000531 -0.313976 0.510646 8 H -0.004692 -0.006926 0.009698 0.004625 0.006957 0.154778 9 C 0.005329 -0.004676 -0.008870 -0.007212 -0.154826 -0.208569 10 H 0.002736 -0.011052 -0.016291 0.005955 0.087899 -0.110274 11 C -0.000325 -0.008258 0.004154 -0.001653 -0.027476 0.065751 12 H 0.000458 0.003368 0.000438 -0.000069 -0.010943 -0.006958 13 H 0.001098 -0.001142 -0.001400 -0.000326 0.017836 -0.015301 14 H -0.000177 0.003322 0.000748 0.000046 -0.013776 0.007694 15 C 0.032779 0.026295 -0.014167 -0.062874 -0.578201 -0.172706 16 H -0.003382 -0.011671 0.008174 -0.001380 0.025838 -0.008438 17 H 0.002740 0.013640 -0.000905 -0.003952 -0.089503 -0.040529 18 H 0.004194 -0.018157 -0.004741 -0.016772 -0.126153 -0.018959 19 O 0.007817 -0.003803 -0.000265 0.022913 -0.570872 0.186706 20 O -0.005525 0.011205 0.000631 -0.002782 -0.068268 -0.000436 21 O -0.001161 0.010657 0.004103 -0.000101 -0.068373 0.057207 22 O -0.000962 -0.001223 0.008432 0.001257 -0.020000 -0.010920 23 H 0.000052 -0.000211 -0.001009 -0.000028 0.005771 0.002589 7 8 9 10 11 12 1 H -0.031602 -0.004692 0.005329 0.002736 -0.000325 0.000458 2 C -0.039324 -0.006926 -0.004676 -0.011052 -0.008258 0.003368 3 H 0.009885 0.009698 -0.008870 -0.016291 0.004154 0.000438 4 H -0.000531 0.004625 -0.007212 0.005955 -0.001653 -0.000069 5 C -0.313976 0.006957 -0.154826 0.087899 -0.027476 -0.010943 6 C 0.510646 0.154778 -0.208569 -0.110274 0.065751 -0.006958 7 H 0.593334 -0.022452 -0.014778 -0.029586 0.013742 -0.010289 8 H -0.022452 0.771991 -0.054318 0.069178 -0.078578 -0.020129 9 C -0.014778 -0.054318 5.789759 0.420336 -0.389873 -0.011662 10 H -0.029586 0.069178 0.420336 0.651307 -0.151008 -0.020814 11 C 0.013742 -0.078578 -0.389873 -0.151008 6.511439 0.456682 12 H -0.010289 -0.020129 -0.011662 -0.020814 0.456682 0.373918 13 H -0.007669 -0.035712 -0.011745 -0.007206 0.365924 0.005505 14 H 0.000978 -0.010499 -0.043764 -0.022365 0.443012 0.015852 15 C 0.010089 -0.088396 -0.032919 -0.012559 0.000661 0.001774 16 H 0.005799 0.016939 0.000691 0.004978 -0.002240 -0.000423 17 H -0.001925 -0.025399 -0.003319 -0.002614 0.000805 0.000291 18 H -0.001754 -0.013449 -0.001347 -0.002159 0.001050 0.000140 19 O 0.046648 0.015243 0.014674 0.002738 -0.003677 0.000090 20 O -0.008127 -0.055538 -0.000888 -0.003872 0.000053 0.001553 21 O 0.006883 -0.036777 -0.075475 -0.024792 0.058709 -0.003455 22 O -0.000297 -0.008469 0.004555 -0.044295 -0.026040 -0.001387 23 H 0.000812 -0.000637 -0.034966 0.013558 0.005676 -0.002234 13 14 15 16 17 18 1 H 0.001098 -0.000177 0.032779 -0.003382 0.002740 0.004194 2 C -0.001142 0.003322 0.026295 -0.011671 0.013640 -0.018157 3 H -0.001400 0.000748 -0.014167 0.008174 -0.000905 -0.004741 4 H -0.000326 0.000046 -0.062874 -0.001380 -0.003952 -0.016772 5 C 0.017836 -0.013776 -0.578201 0.025838 -0.089503 -0.126153 6 C -0.015301 0.007694 -0.172706 -0.008438 -0.040529 -0.018959 7 H -0.007669 0.000978 0.010089 0.005799 -0.001925 -0.001754 8 H -0.035712 -0.010499 -0.088396 0.016939 -0.025399 -0.013449 9 C -0.011745 -0.043764 -0.032919 0.000691 -0.003319 -0.001347 10 H -0.007206 -0.022365 -0.012559 0.004978 -0.002614 -0.002159 11 C 0.365924 0.443012 0.000661 -0.002240 0.000805 0.001050 12 H 0.005505 0.015852 0.001774 -0.000423 0.000291 0.000140 13 H 0.435151 -0.027527 -0.000651 -0.000562 -0.000102 0.000077 14 H -0.027527 0.391213 -0.000622 -0.000422 0.000282 0.000025 15 C -0.000651 -0.000622 6.903717 0.245144 0.470429 0.558999 16 H -0.000562 -0.000422 0.245144 0.364234 -0.024433 -0.032613 17 H -0.000102 0.000282 0.470429 -0.024433 0.379778 0.029115 18 H 0.000077 0.000025 0.558999 -0.032613 0.029115 0.426334 19 O -0.000362 -0.000281 0.076916 -0.001240 0.004501 0.019127 20 O 0.000349 0.000471 0.032503 -0.004264 0.008074 0.007729 21 O 0.025645 -0.014471 0.027118 0.006620 0.003234 0.000884 22 O 0.002353 -0.010199 0.008396 0.001152 0.001266 0.000632 23 H 0.002056 0.003803 0.000451 0.000213 -0.000068 0.000094 19 20 21 22 23 1 H 0.007817 -0.005525 -0.001161 -0.000962 0.000052 2 C -0.003803 0.011205 0.010657 -0.001223 -0.000211 3 H -0.000265 0.000631 0.004103 0.008432 -0.001009 4 H 0.022913 -0.002782 -0.000101 0.001257 -0.000028 5 C -0.570872 -0.068268 -0.068373 -0.020000 0.005771 6 C 0.186706 -0.000436 0.057207 -0.010920 0.002589 7 H 0.046648 -0.008127 0.006883 -0.000297 0.000812 8 H 0.015243 -0.055538 -0.036777 -0.008469 -0.000637 9 C 0.014674 -0.000888 -0.075475 0.004555 -0.034966 10 H 0.002738 -0.003872 -0.024792 -0.044295 0.013558 11 C -0.003677 0.000053 0.058709 -0.026040 0.005676 12 H 0.000090 0.001553 -0.003455 -0.001387 -0.002234 13 H -0.000362 0.000349 0.025645 0.002353 0.002056 14 H -0.000281 0.000471 -0.014471 -0.010199 0.003803 15 C 0.076916 0.032503 0.027118 0.008396 0.000451 16 H -0.001240 -0.004264 0.006620 0.001152 0.000213 17 H 0.004501 0.008074 0.003234 0.001266 -0.000068 18 H 0.019127 0.007729 0.000884 0.000632 0.000094 19 O 8.803695 -0.300199 0.007395 0.000068 -0.000106 20 O -0.300199 8.809107 0.002605 0.000103 0.000024 21 O 0.007395 0.002605 8.689386 -0.276217 0.059125 22 O 0.000068 0.000103 -0.276217 8.579954 0.157150 23 H -0.000106 0.000024 0.059125 0.157150 0.613320 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001195 0.003691 0.004669 -0.002055 -0.005808 -0.002121 2 C 0.003691 0.006134 -0.003752 -0.003545 0.019114 -0.003888 3 H 0.004669 -0.003752 -0.003995 0.000141 0.004727 -0.002777 4 H -0.002055 -0.003545 0.000141 0.000226 0.001100 0.001351 5 C -0.005808 0.019114 0.004727 0.001100 -0.079014 0.056757 6 C -0.002121 -0.003888 -0.002777 0.001351 0.056757 0.087369 7 H 0.003185 -0.010291 -0.001071 -0.000660 -0.000236 -0.050322 8 H 0.000467 -0.004456 -0.000330 -0.000390 -0.017880 -0.073322 9 C -0.000937 -0.007092 -0.000562 -0.000227 -0.028659 -0.004567 10 H -0.000067 -0.002558 0.000760 -0.000145 -0.007624 -0.006685 11 C -0.000109 0.001330 0.000079 -0.000020 0.002605 0.003798 12 H 0.000040 0.000113 -0.000030 -0.000005 0.002461 0.002603 13 H 0.000012 0.000183 0.000056 -0.000004 0.000238 0.001926 14 H 0.000030 0.000104 -0.000043 -0.000019 0.000946 -0.000556 15 C -0.000855 0.007547 0.001634 0.002892 0.016966 0.018262 16 H 0.000357 -0.009288 -0.001786 -0.001216 0.006643 -0.014114 17 H 0.000083 0.004927 0.000594 0.000513 0.002077 0.008677 18 H -0.000291 0.008435 0.001182 0.000966 -0.009496 0.003662 19 O -0.000004 0.007458 0.001204 0.001026 -0.022673 -0.029679 20 O -0.000028 -0.001652 -0.000236 0.000307 0.046938 0.015034 21 O 0.000235 -0.001307 -0.000502 0.000015 0.003493 -0.002106 22 O 0.000032 0.000328 0.000054 0.000001 0.000271 0.001639 23 H 0.000005 0.000028 0.000015 -0.000001 -0.000137 0.000191 7 8 9 10 11 12 1 H 0.003185 0.000467 -0.000937 -0.000067 -0.000109 0.000040 2 C -0.010291 -0.004456 -0.007092 -0.002558 0.001330 0.000113 3 H -0.001071 -0.000330 -0.000562 0.000760 0.000079 -0.000030 4 H -0.000660 -0.000390 -0.000227 -0.000145 -0.000020 -0.000005 5 C -0.000236 -0.017880 -0.028659 -0.007624 0.002605 0.002461 6 C -0.050322 -0.073322 -0.004567 -0.006685 0.003798 0.002603 7 H 0.020951 0.028302 0.010163 0.010390 -0.006152 -0.003588 8 H 0.028302 0.066470 0.007972 0.008107 -0.009331 -0.002368 9 C 0.010163 0.007972 0.029543 -0.003455 0.001752 -0.002242 10 H 0.010390 0.008107 -0.003455 0.010663 -0.005146 -0.001136 11 C -0.006152 -0.009331 0.001752 -0.005146 0.006766 0.001377 12 H -0.003588 -0.002368 -0.002242 -0.001136 0.001377 0.001371 13 H -0.000461 -0.001352 -0.001056 -0.000276 0.000337 0.000342 14 H -0.002818 -0.003127 -0.002683 -0.003238 0.002255 0.001036 15 C 0.004435 -0.000047 -0.004250 -0.002208 0.000319 0.000056 16 H 0.001893 0.007234 0.006886 0.002342 -0.000875 -0.000157 17 H -0.001302 -0.005290 -0.004616 -0.001040 0.000591 0.000146 18 H -0.000770 -0.003104 -0.003139 -0.000945 0.000247 0.000057 19 O 0.014356 0.016723 0.008965 0.002889 -0.001158 -0.000778 20 O -0.018849 -0.015164 -0.004191 -0.000569 0.001015 0.000400 21 O -0.001218 -0.001201 0.002282 0.001342 -0.000530 -0.000107 22 O -0.000460 -0.001040 -0.001350 -0.001186 0.000820 0.000204 23 H -0.000019 -0.000073 -0.000143 -0.000152 0.000127 0.000022 13 14 15 16 17 18 1 H 0.000012 0.000030 -0.000855 0.000357 0.000083 -0.000291 2 C 0.000183 0.000104 0.007547 -0.009288 0.004927 0.008435 3 H 0.000056 -0.000043 0.001634 -0.001786 0.000594 0.001182 4 H -0.000004 -0.000019 0.002892 -0.001216 0.000513 0.000966 5 C 0.000238 0.000946 0.016966 0.006643 0.002077 -0.009496 6 C 0.001926 -0.000556 0.018262 -0.014114 0.008677 0.003662 7 H -0.000461 -0.002818 0.004435 0.001893 -0.001302 -0.000770 8 H -0.001352 -0.003127 -0.000047 0.007234 -0.005290 -0.003104 9 C -0.001056 -0.002683 -0.004250 0.006886 -0.004616 -0.003139 10 H -0.000276 -0.003238 -0.002208 0.002342 -0.001040 -0.000945 11 C 0.000337 0.002255 0.000319 -0.000875 0.000591 0.000247 12 H 0.000342 0.001036 0.000056 -0.000157 0.000146 0.000057 13 H 0.000092 -0.000143 -0.000187 -0.000018 0.000029 -0.000005 14 H -0.000143 0.008149 -0.000078 -0.000125 0.000110 0.000029 15 C -0.000187 -0.000078 -0.020112 0.005458 -0.007200 -0.003202 16 H -0.000018 -0.000125 0.005458 0.011601 -0.004713 -0.010298 17 H 0.000029 0.000110 -0.007200 -0.004713 0.000451 0.005794 18 H -0.000005 0.000029 -0.003202 -0.010298 0.005794 0.011060 19 O -0.000072 -0.000264 -0.012141 -0.003441 0.002485 0.008112 20 O 0.000129 0.000128 -0.008551 0.004184 -0.006841 -0.009365 21 O 0.000110 -0.001019 0.000539 -0.000246 0.000234 0.000222 22 O 0.000046 0.000881 0.000101 -0.000458 0.000183 0.000118 23 H -0.000002 0.000175 -0.000033 0.000011 -0.000012 -0.000006 19 20 21 22 23 1 H -0.000004 -0.000028 0.000235 0.000032 0.000005 2 C 0.007458 -0.001652 -0.001307 0.000328 0.000028 3 H 0.001204 -0.000236 -0.000502 0.000054 0.000015 4 H 0.001026 0.000307 0.000015 0.000001 -0.000001 5 C -0.022673 0.046938 0.003493 0.000271 -0.000137 6 C -0.029679 0.015034 -0.002106 0.001639 0.000191 7 H 0.014356 -0.018849 -0.001218 -0.000460 -0.000019 8 H 0.016723 -0.015164 -0.001201 -0.001040 -0.000073 9 C 0.008965 -0.004191 0.002282 -0.001350 -0.000143 10 H 0.002889 -0.000569 0.001342 -0.001186 -0.000152 11 C -0.001158 0.001015 -0.000530 0.000820 0.000127 12 H -0.000778 0.000400 -0.000107 0.000204 0.000022 13 H -0.000072 0.000129 0.000110 0.000046 -0.000002 14 H -0.000264 0.000128 -0.001019 0.000881 0.000175 15 C -0.012141 -0.008551 0.000539 0.000101 -0.000033 16 H -0.003441 0.004184 -0.000246 -0.000458 0.000011 17 H 0.002485 -0.006841 0.000234 0.000183 -0.000012 18 H 0.008112 -0.009365 0.000222 0.000118 -0.000006 19 O 0.482088 -0.176361 -0.000592 -0.000074 0.000006 20 O -0.176361 0.876127 -0.000014 0.000034 -0.000002 21 O -0.000592 -0.000014 0.001208 -0.001020 -0.000117 22 O -0.000074 0.000034 -0.001020 0.000736 0.000113 23 H 0.000006 -0.000002 -0.000117 0.000113 0.000004 Mulliken charges and spin densities: 1 2 1 H 0.288765 -0.000664 2 C -1.217091 0.011565 3 H 0.361569 0.000032 4 H 0.152058 0.000253 5 C 1.667244 -0.007190 6 C -0.536472 0.011134 7 H 0.283494 -0.004544 8 H 0.412562 -0.003200 9 C 0.823862 -0.001603 10 H 0.200202 0.000062 11 C -1.238532 0.000098 12 H 0.228294 -0.000182 13 H 0.253709 -0.000077 14 H 0.276657 -0.000268 15 C -1.432174 -0.000654 16 H 0.411287 -0.000126 17 H 0.278593 -0.004120 18 H 0.187703 -0.000736 19 O -0.327725 0.298074 20 O -0.424507 0.702471 21 O -0.458751 -0.000299 22 O -0.365310 -0.000028 23 H 0.174565 0.000001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.414700 0.011186 5 C 1.667244 -0.007190 6 C 0.159583 0.003391 9 C 1.024064 -0.001541 11 C -0.479872 -0.000429 15 C -0.554591 -0.005637 19 O -0.327725 0.298074 20 O -0.424507 0.702471 21 O -0.458751 -0.000299 22 O -0.190745 -0.000027 APT charges: 1 1 H -0.000354 2 C -0.025049 3 H 0.021934 4 H 0.008305 5 C 0.465047 6 C -0.027471 7 H -0.006539 8 H 0.003249 9 C 0.467016 10 H -0.038923 11 C -0.023482 12 H 0.007898 13 H -0.003338 14 H -0.004285 15 C -0.048844 16 H 0.051814 17 H 0.015929 18 H -0.006918 19 O -0.323610 20 O -0.139036 21 O -0.329582 22 O -0.309203 23 H 0.245444 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.004835 5 C 0.465047 6 C -0.030761 9 C 0.428093 11 C -0.023208 15 C 0.011981 19 O -0.323610 20 O -0.139036 21 O -0.329582 22 O -0.063759 Electronic spatial extent (au): = 1760.7053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0709 Y= 0.0871 Z= 0.4681 Tot= 3.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9146 YY= -61.9150 ZZ= -59.7960 XY= 7.3527 XZ= -3.8456 YZ= 1.0653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7061 YY= 0.2936 ZZ= 2.4125 XY= 7.3527 XZ= -3.8456 YZ= 1.0653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.2347 YYY= 0.4902 ZZZ= -3.6702 XYY= -2.1225 XXY= -11.0637 XXZ= -13.0173 XZZ= 3.5762 YZZ= -0.3660 YYZ= 0.8796 XYZ= 0.8876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.3081 YYYY= -498.0598 ZZZZ= -284.9474 XXXY= 5.6853 XXXZ= -70.6570 YYYX= -15.4667 YYYZ= 2.6254 ZZZX= -6.6145 ZZZY= 0.1964 XXYY= -331.6912 XXZZ= -270.8535 YYZZ= -127.6381 XXYZ= 15.8436 YYXZ= -6.2571 ZZXY= -9.6315 N-N= 6.008310827806D+02 E-N=-2.459559994996D+03 KE= 5.340857916334D+02 Exact polarizability: 105.977 -2.802 92.368 2.409 -2.306 85.570 Approx polarizability: 103.420 -6.488 98.510 2.761 -4.303 98.577 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.29554 -0.10546 -0.09858 2 C(13) -0.00099 -1.11087 -0.39638 -0.37055 3 H(1) -0.00047 -2.09449 -0.74737 -0.69865 4 H(1) -0.00012 -0.55020 -0.19632 -0.18353 5 C(13) -0.00935 -10.51294 -3.75128 -3.50674 6 C(13) 0.00275 3.08796 1.10186 1.03003 7 H(1) -0.00031 -1.38443 -0.49400 -0.46180 8 H(1) 0.00018 0.82305 0.29368 0.27454 9 C(13) -0.00093 -1.04698 -0.37359 -0.34923 10 H(1) 0.00017 0.74953 0.26745 0.25002 11 C(13) 0.00070 0.78354 0.27959 0.26136 12 H(1) -0.00001 -0.02596 -0.00926 -0.00866 13 H(1) -0.00001 -0.03972 -0.01417 -0.01325 14 H(1) 0.00005 0.22553 0.08048 0.07523 15 C(13) 0.00301 3.38693 1.20854 1.12976 16 H(1) -0.00036 -1.61039 -0.57463 -0.53717 17 H(1) -0.00013 -0.59139 -0.21102 -0.19727 18 H(1) -0.00024 -1.05190 -0.37534 -0.35087 19 O(17) 0.04002 -24.26051 -8.65675 -8.09243 20 O(17) 0.03993 -24.20445 -8.63675 -8.07373 21 O(17) -0.00017 0.10557 0.03767 0.03522 22 O(17) -0.00008 0.04838 0.01726 0.01614 23 H(1) 0.00000 0.00038 0.00013 0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000355 -0.002644 0.002999 2 Atom 0.000604 0.001256 -0.001860 3 Atom 0.000862 0.000461 -0.001324 4 Atom -0.003726 0.003961 -0.000235 5 Atom 0.008520 -0.001498 -0.007022 6 Atom 0.013827 -0.003028 -0.010799 7 Atom 0.009355 -0.004339 -0.005016 8 Atom 0.011415 -0.006975 -0.004439 9 Atom 0.003450 -0.001790 -0.001660 10 Atom 0.002609 -0.001540 -0.001069 11 Atom 0.002388 -0.000902 -0.001486 12 Atom 0.001660 -0.000701 -0.000959 13 Atom 0.001973 -0.000914 -0.001059 14 Atom 0.001335 -0.000656 -0.000679 15 Atom -0.008820 -0.001929 0.010748 16 Atom 0.001651 0.000610 -0.002261 17 Atom -0.001767 0.000943 0.000824 18 Atom -0.004453 0.008735 -0.004282 19 Atom -0.309647 0.706317 -0.396670 20 Atom -0.610910 1.266207 -0.655297 21 Atom 0.002579 -0.001094 -0.001484 22 Atom 0.001060 -0.000583 -0.000477 23 Atom 0.000964 -0.000434 -0.000530 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002520 0.005444 -0.003441 2 Atom -0.004879 0.004871 -0.004195 3 Atom -0.002968 0.002059 -0.001742 4 Atom -0.003120 0.002397 -0.006217 5 Atom -0.009716 0.001640 -0.000554 6 Atom 0.009514 -0.004042 -0.006812 7 Atom 0.006374 0.006083 0.001953 8 Atom 0.001653 -0.004132 -0.001173 9 Atom -0.000041 0.000084 -0.000071 10 Atom -0.000730 0.001640 -0.000293 11 Atom 0.001193 0.000333 0.000058 12 Atom 0.001055 0.000734 0.000305 13 Atom 0.000855 -0.000359 -0.000178 14 Atom 0.000196 0.000236 0.000006 15 Atom -0.008654 -0.004415 0.012578 16 Atom -0.004718 -0.001430 0.001657 17 Atom -0.008250 -0.006832 0.006965 18 Atom -0.002840 -0.000833 0.004061 19 Atom 0.842876 0.466643 0.870147 20 Atom 1.554009 0.844833 1.545360 21 Atom -0.001416 -0.000244 0.000129 22 Atom -0.000317 0.000063 0.000006 23 Atom -0.000383 -0.000120 0.000042 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.335 -0.833 -0.779 0.7715 -0.1190 -0.6250 1 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 0.3107 0.9277 0.2069 Bcc 0.0086 4.606 1.643 1.536 0.5552 -0.3538 0.7527 Baa -0.0057 -0.763 -0.272 -0.255 -0.5545 0.1088 0.8251 2 C(13) Bbb -0.0038 -0.504 -0.180 -0.168 0.5633 0.7789 0.2758 Bcc 0.0094 1.267 0.452 0.423 -0.6126 0.6176 -0.4932 Baa -0.0026 -1.368 -0.488 -0.456 -0.5604 -0.0748 0.8249 3 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.4812 0.7812 0.3978 Bcc 0.0048 2.571 0.917 0.858 0.6741 -0.6198 0.4017 Baa -0.0049 -2.640 -0.942 -0.881 0.8608 -0.0519 -0.5063 4 H(1) Bbb -0.0046 -2.475 -0.883 -0.826 0.4228 0.6267 0.6546 Bcc 0.0096 5.115 1.825 1.706 -0.2833 0.7776 -0.5614 Baa -0.0077 -1.032 -0.368 -0.344 0.4622 0.6737 -0.5766 5 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 0.2460 0.5273 0.8133 Bcc 0.0146 1.956 0.698 0.652 0.8520 -0.5177 0.0780 Baa -0.0148 -1.990 -0.710 -0.664 -0.0582 0.5338 0.8436 6 C(13) Bbb -0.0047 -0.631 -0.225 -0.210 -0.4802 0.7259 -0.4925 Bcc 0.0195 2.621 0.935 0.874 0.8752 0.4337 -0.2141 Baa -0.0074 -3.958 -1.412 -1.320 -0.4475 0.4287 0.7848 7 H(1) Bbb -0.0066 -3.512 -1.253 -1.172 -0.1315 0.8365 -0.5319 Bcc 0.0140 7.470 2.666 2.492 0.8845 0.3413 0.3180 Baa -0.0074 -3.967 -1.415 -1.323 -0.0025 0.9323 0.3616 8 H(1) Bbb -0.0052 -2.761 -0.985 -0.921 0.2591 -0.3486 0.9007 Bcc 0.0126 6.727 2.401 2.244 0.9658 0.0959 -0.2407 Baa -0.0018 -0.244 -0.087 -0.082 0.0007 0.9150 0.4034 9 C(13) Bbb -0.0016 -0.219 -0.078 -0.073 -0.0185 -0.4034 0.9149 Bcc 0.0035 0.463 0.165 0.155 0.9998 -0.0081 0.0166 Baa -0.0017 -0.907 -0.324 -0.302 -0.2736 0.3748 0.8858 10 H(1) Bbb -0.0017 -0.886 -0.316 -0.296 0.2723 0.9135 -0.3024 Bcc 0.0034 1.793 0.640 0.598 0.9225 -0.1585 0.3520 Baa -0.0015 -0.204 -0.073 -0.068 -0.1342 0.1669 0.9768 11 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 -0.2866 0.9371 -0.1995 Bcc 0.0028 0.376 0.134 0.125 0.9486 0.3067 0.0779 Baa -0.0012 -0.621 -0.222 -0.207 -0.0828 -0.4099 0.9083 12 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 -0.4142 0.8432 0.3428 Bcc 0.0023 1.205 0.430 0.402 0.9064 0.3478 0.2397 Baa -0.0012 -0.643 -0.230 -0.215 -0.1439 0.7869 0.6000 13 H(1) Bbb -0.0010 -0.559 -0.200 -0.187 0.2517 -0.5573 0.7912 Bcc 0.0023 1.203 0.429 0.401 0.9570 0.2649 -0.1179 Baa -0.0007 -0.381 -0.136 -0.127 -0.1419 0.3851 0.9119 14 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 -0.0434 0.9179 -0.3944 Bcc 0.0014 0.737 0.263 0.246 0.9889 0.0955 0.1135 Baa -0.0154 -2.060 -0.735 -0.687 0.7347 0.6513 -0.1896 15 C(13) Bbb -0.0055 -0.742 -0.265 -0.247 0.6197 -0.5307 0.5782 Bcc 0.0209 2.802 1.000 0.935 -0.2760 0.5423 0.7935 Baa -0.0037 -1.974 -0.704 -0.658 0.5906 0.7556 -0.2833 16 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.3682 0.0601 0.9278 Bcc 0.0064 3.426 1.222 1.143 0.7181 -0.6523 -0.2427 Baa -0.0089 -4.744 -1.693 -1.583 0.8105 0.5612 0.1676 17 H(1) Bbb -0.0059 -3.128 -1.116 -1.043 0.2188 -0.5556 0.8021 Bcc 0.0148 7.873 2.809 2.626 -0.5433 0.6135 0.5731 Baa -0.0054 -2.906 -1.037 -0.969 0.0456 -0.2666 0.9627 18 H(1) Bbb -0.0050 -2.688 -0.959 -0.897 0.9799 0.1995 0.0088 Bcc 0.0105 5.594 1.996 1.866 -0.1944 0.9430 0.2703 Baa -0.8754 63.345 22.603 21.130 -0.0224 -0.4727 0.8809 19 O(17) Bbb -0.7816 56.553 20.180 18.864 0.8978 -0.3972 -0.1904 Bcc 1.6570 -119.898 -42.783 -39.994 0.4399 0.7866 0.4333 Baa -1.5196 109.959 39.236 36.678 0.3079 -0.5871 0.7487 20 O(17) Bbb -1.4735 106.624 38.046 35.566 0.8433 -0.1960 -0.5005 Bcc 2.9932 -216.583 -77.282 -72.244 0.4406 0.7854 0.4347 Baa -0.0016 0.116 0.041 0.039 0.2711 0.8702 -0.4115 21 O(17) Bbb -0.0015 0.107 0.038 0.036 0.1846 0.3726 0.9095 Bcc 0.0031 -0.223 -0.079 -0.074 0.9447 -0.3225 -0.0597 Baa -0.0006 0.047 0.017 0.016 0.1856 0.9768 -0.1067 22 O(17) Bbb -0.0005 0.035 0.012 0.012 -0.0178 0.1120 0.9936 Bcc 0.0011 -0.081 -0.029 -0.027 0.9825 -0.1825 0.0382 Baa -0.0005 -0.292 -0.104 -0.097 -0.0765 -0.5603 0.8247 23 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 0.2482 0.7904 0.5600 Bcc 0.0011 0.572 0.204 0.191 0.9657 -0.2476 -0.0786 --------------------------------------------------------------------------------- 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 --- -14.1624 -2.4542 0.0007 0.0012 0.0014 5.2175 Low frequencies --- 38.1784 95.8043 107.0545 Diagonal vibrational polarizability: 20.0928991 39.5982998 69.3906050 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 -- 38.0050 95.7402 107.0111 Red. masses -- 4.3436 5.8779 3.1773 Frc consts -- 0.0037 0.0317 0.0214 IR Inten -- 2.6388 4.7344 1.2544 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.16 0.10 0.01 -0.01 0.03 0.23 0.10 -0.06 2 6 -0.13 0.10 0.15 0.09 0.02 0.00 0.08 0.06 -0.01 3 1 -0.15 0.06 0.25 0.13 0.09 0.00 0.03 -0.02 -0.07 4 1 -0.16 0.14 0.15 0.13 -0.05 -0.06 0.04 0.14 0.12 5 6 -0.02 0.00 0.08 0.07 0.07 0.02 0.00 0.00 -0.04 6 6 0.01 -0.02 0.08 0.01 0.14 0.12 0.01 -0.03 -0.18 7 1 0.04 -0.04 0.11 0.03 0.05 0.24 -0.01 0.07 -0.31 8 1 -0.01 0.01 0.10 -0.06 0.27 0.17 0.06 -0.17 -0.24 9 6 0.01 -0.06 0.03 0.03 0.09 0.00 -0.01 -0.01 -0.07 10 1 0.03 -0.20 -0.02 0.07 0.03 -0.03 -0.10 -0.12 -0.11 11 6 0.00 -0.04 0.19 0.10 0.03 0.00 -0.02 0.03 0.18 12 1 0.02 -0.15 0.32 0.23 0.01 0.08 -0.04 -0.11 0.32 13 1 -0.03 0.12 0.25 0.05 0.10 0.03 0.02 0.22 0.25 14 1 0.01 -0.07 0.12 0.10 -0.07 -0.11 -0.02 -0.01 0.17 15 6 0.05 -0.09 0.14 0.18 0.12 -0.02 -0.12 -0.07 0.02 16 1 0.04 -0.14 0.27 0.21 0.16 0.03 -0.12 -0.05 -0.06 17 1 0.16 -0.16 0.07 0.22 0.14 -0.01 -0.24 -0.12 0.02 18 1 0.01 -0.04 0.13 0.19 0.09 -0.10 -0.08 -0.08 0.15 19 8 -0.02 0.05 -0.07 0.04 -0.01 0.02 0.02 0.03 0.05 20 8 0.06 -0.05 -0.17 -0.13 -0.25 -0.09 -0.06 -0.02 0.04 21 8 0.00 0.07 -0.12 -0.08 0.10 -0.07 0.12 0.10 -0.14 22 8 0.03 0.03 -0.25 -0.27 -0.23 0.03 -0.04 -0.08 0.09 23 1 -0.01 0.13 -0.23 -0.11 -0.31 0.13 0.16 -0.05 0.29 4 5 6 A A A Frequencies -- 118.2689 178.5933 215.3618 Red. masses -- 7.5691 2.4816 1.5554 Frc consts -- 0.0624 0.0466 0.0425 IR Inten -- 0.9809 2.1332 0.8605 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.06 0.03 -0.23 -0.16 0.06 -0.02 0.04 0.01 2 6 0.02 0.01 0.06 -0.11 -0.11 0.01 -0.08 0.03 0.03 3 1 0.04 0.03 0.12 -0.06 -0.04 0.05 -0.14 -0.06 0.04 4 1 0.04 -0.01 0.08 -0.08 -0.17 -0.11 -0.15 0.12 0.05 5 6 0.03 -0.08 0.01 -0.02 -0.03 0.04 -0.02 0.01 0.01 6 6 -0.07 0.01 0.01 0.01 -0.06 0.10 0.00 -0.01 0.03 7 1 -0.10 -0.02 0.03 0.06 -0.12 0.19 0.05 -0.02 0.06 8 1 -0.12 0.02 0.02 -0.08 0.04 0.14 -0.03 0.02 0.04 9 6 -0.05 0.06 -0.05 0.05 -0.01 -0.04 0.02 -0.04 -0.03 10 1 0.00 0.02 -0.07 0.16 -0.03 -0.06 0.04 -0.06 -0.04 11 6 -0.10 0.10 -0.05 -0.08 0.09 -0.10 -0.01 -0.02 -0.04 12 1 -0.04 0.04 0.04 0.02 -0.01 0.06 0.08 -0.08 0.06 13 1 -0.21 0.17 -0.01 -0.35 0.19 -0.04 -0.13 0.06 0.01 14 1 -0.07 0.10 -0.17 -0.01 0.16 -0.37 0.02 -0.03 -0.19 15 6 0.19 -0.15 0.05 -0.07 0.02 0.00 0.07 0.05 -0.01 16 1 0.27 -0.02 0.10 -0.17 -0.20 0.12 0.27 0.47 -0.26 17 1 0.14 -0.22 0.02 0.19 0.08 -0.02 -0.36 0.04 0.09 18 1 0.28 -0.25 0.06 -0.26 0.20 -0.11 0.43 -0.30 0.09 19 8 -0.06 -0.23 -0.14 0.03 0.08 0.03 -0.05 -0.01 -0.01 20 8 0.30 0.30 0.13 0.04 -0.01 -0.04 -0.07 0.02 0.02 21 8 -0.05 0.11 -0.10 0.11 0.05 -0.09 0.07 -0.02 -0.04 22 8 -0.21 -0.12 0.04 0.02 -0.04 0.08 0.06 -0.01 0.03 23 1 -0.04 -0.14 0.19 0.14 -0.06 0.18 0.09 -0.01 0.06 7 8 9 A A A Frequencies -- 223.4873 233.8041 268.1713 Red. masses -- 1.1361 1.9943 1.1848 Frc consts -- 0.0334 0.0642 0.0502 IR Inten -- 28.9968 3.2804 82.8643 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.00 -0.02 0.33 -0.12 0.00 0.04 0.04 -0.02 2 6 0.04 0.00 -0.01 0.05 -0.08 -0.01 0.03 0.03 0.00 3 1 0.03 -0.01 -0.05 -0.07 -0.25 -0.18 0.04 0.04 -0.01 4 1 0.03 0.02 0.02 -0.05 0.08 0.11 0.05 0.02 0.02 5 6 0.01 0.00 -0.01 0.01 -0.02 0.03 0.01 0.01 -0.01 6 6 0.00 0.00 -0.02 0.00 -0.02 0.03 0.00 0.00 -0.01 7 1 -0.02 0.03 -0.06 -0.04 -0.02 0.02 0.00 0.03 -0.04 8 1 0.03 -0.04 -0.04 0.00 -0.03 0.03 0.04 -0.02 -0.03 9 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.01 -0.01 0.02 10 1 -0.02 0.03 0.03 0.01 0.03 0.04 -0.01 0.02 0.03 11 6 -0.01 0.01 0.01 -0.06 0.05 0.00 -0.03 0.00 -0.01 12 1 0.28 -0.18 0.35 -0.16 0.09 -0.10 0.14 -0.11 0.18 13 1 -0.35 0.30 0.16 -0.02 -0.05 -0.05 -0.25 0.15 0.07 14 1 0.05 -0.11 -0.43 -0.06 0.14 0.09 0.02 -0.02 -0.27 15 6 -0.02 -0.01 0.00 -0.08 0.00 0.01 0.01 0.01 -0.01 16 1 -0.02 0.00 -0.03 0.03 0.29 -0.30 0.00 -0.03 0.03 17 1 -0.05 -0.01 0.00 -0.51 0.00 0.12 0.08 0.02 -0.02 18 1 -0.01 -0.01 0.03 0.19 -0.23 0.20 -0.03 0.05 -0.04 19 8 0.01 0.00 -0.01 0.07 0.08 0.02 0.00 0.00 0.00 20 8 0.02 -0.01 -0.02 0.13 -0.04 -0.10 -0.01 0.00 0.00 21 8 -0.04 -0.02 0.05 -0.05 0.02 0.03 -0.02 -0.04 0.05 22 8 0.01 0.04 0.01 -0.05 -0.02 -0.03 0.00 -0.04 -0.05 23 1 -0.15 -0.40 -0.32 -0.03 0.14 0.06 0.14 0.72 0.43 10 11 12 A A A Frequencies -- 277.6512 303.0149 319.1024 Red. masses -- 1.0795 2.6340 3.2203 Frc consts -- 0.0490 0.1425 0.1932 IR Inten -- 0.3388 2.9088 1.0545 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 0.00 -0.05 -0.04 -0.12 0.04 -0.05 -0.12 -0.02 2 6 0.01 0.00 0.00 0.02 -0.06 -0.01 -0.17 -0.08 -0.04 3 1 -0.27 -0.39 -0.22 0.07 0.02 -0.04 -0.30 -0.29 -0.02 4 1 -0.25 0.40 0.26 0.08 -0.15 -0.06 -0.34 0.12 -0.10 5 6 0.00 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.03 -0.04 6 6 -0.01 0.01 0.03 -0.05 0.05 0.04 0.06 0.00 -0.03 7 1 0.01 -0.03 0.09 -0.02 -0.02 0.14 -0.06 0.06 -0.16 8 1 -0.03 0.08 0.06 -0.14 0.13 0.08 0.14 -0.12 -0.09 9 6 -0.01 -0.01 -0.01 -0.03 0.02 -0.06 0.10 0.14 0.09 10 1 0.00 -0.03 -0.02 -0.03 -0.03 -0.08 0.08 0.19 0.11 11 6 0.00 -0.02 -0.02 0.18 -0.14 -0.03 0.18 0.10 -0.03 12 1 0.01 -0.01 -0.02 0.45 -0.12 0.07 0.34 0.16 -0.02 13 1 -0.01 -0.03 -0.02 0.20 -0.04 0.01 0.13 0.06 -0.04 14 1 0.00 -0.02 -0.02 0.14 -0.41 -0.14 0.17 -0.01 -0.12 15 6 0.02 0.01 0.00 -0.09 -0.02 0.04 -0.06 -0.13 0.03 16 1 -0.03 -0.13 0.12 -0.10 0.00 -0.06 -0.06 -0.13 -0.01 17 1 0.21 0.02 -0.04 -0.22 -0.04 0.06 -0.15 -0.22 -0.01 18 1 -0.10 0.12 -0.09 -0.05 -0.04 0.15 -0.03 -0.12 0.17 19 8 -0.02 -0.02 -0.01 -0.04 -0.03 -0.02 0.00 -0.03 -0.03 20 8 -0.01 0.00 0.00 0.07 -0.01 -0.04 -0.08 0.02 0.05 21 8 0.01 0.00 -0.02 -0.02 0.05 -0.08 0.01 0.11 0.10 22 8 0.01 0.02 0.02 -0.04 0.15 0.09 -0.01 -0.07 -0.08 23 1 0.01 0.00 0.02 0.07 0.31 0.26 0.00 0.09 0.00 13 14 15 A A A Frequencies -- 328.9660 364.8207 403.6519 Red. masses -- 3.2085 2.5571 2.7165 Frc consts -- 0.2046 0.2005 0.2608 IR Inten -- 0.8056 2.7241 1.1892 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.22 0.05 -0.15 0.19 0.02 -0.13 0.35 -0.17 2 6 -0.12 -0.11 -0.03 -0.11 0.06 0.12 -0.04 0.13 -0.01 3 1 -0.19 -0.22 -0.02 -0.17 -0.05 0.34 -0.05 0.09 0.26 4 1 -0.22 -0.02 -0.20 -0.22 0.19 0.13 -0.09 0.21 0.06 5 6 0.02 0.00 0.01 0.03 -0.05 0.04 0.08 -0.07 -0.13 6 6 -0.01 -0.01 -0.12 0.01 -0.03 -0.09 0.02 -0.02 0.10 7 1 -0.03 0.11 -0.28 -0.04 0.09 -0.26 -0.02 -0.28 0.39 8 1 0.00 -0.20 -0.20 0.05 -0.23 -0.17 -0.05 0.32 0.23 9 6 -0.08 -0.01 -0.06 -0.01 0.02 -0.01 0.01 -0.03 0.00 10 1 -0.15 -0.02 -0.05 -0.04 0.03 0.00 0.06 -0.05 -0.01 11 6 -0.02 -0.05 0.00 0.03 0.00 0.00 -0.02 -0.02 0.00 12 1 0.02 -0.08 0.05 0.07 0.01 0.00 -0.03 -0.03 0.01 13 1 0.00 0.01 0.03 0.05 0.01 0.00 -0.05 -0.01 0.01 14 1 -0.03 -0.12 -0.01 0.02 -0.05 -0.01 0.00 0.02 -0.02 15 6 0.20 -0.05 0.03 -0.04 0.15 -0.11 -0.03 -0.13 -0.12 16 1 0.28 0.04 0.25 -0.10 0.08 -0.26 -0.06 -0.15 -0.22 17 1 0.33 -0.13 -0.06 0.00 0.40 0.04 -0.16 -0.17 -0.11 18 1 0.24 -0.12 -0.07 -0.13 0.20 -0.29 -0.02 -0.12 0.02 19 8 0.13 0.15 0.11 0.04 -0.11 0.04 0.17 0.03 0.01 20 8 0.01 -0.01 0.04 0.13 -0.10 0.03 -0.04 0.00 0.07 21 8 -0.07 -0.01 -0.03 -0.02 0.02 0.00 -0.05 0.00 -0.02 22 8 -0.06 0.09 0.04 -0.03 0.02 0.00 -0.05 0.07 0.04 23 1 -0.05 0.12 0.06 -0.02 0.03 0.01 -0.04 0.06 0.05 16 17 18 A A A Frequencies -- 464.1471 506.2768 528.7063 Red. masses -- 2.7300 2.6672 4.2848 Frc consts -- 0.3465 0.4028 0.7057 IR Inten -- 8.3090 0.0545 13.2346 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.12 -0.04 -0.14 -0.12 0.03 0.07 -0.13 0.15 2 6 0.07 0.02 0.04 -0.04 0.02 -0.09 0.06 -0.10 0.13 3 1 0.13 0.11 0.00 -0.09 -0.05 -0.05 0.07 -0.09 0.11 4 1 0.16 -0.06 0.22 -0.12 0.07 -0.34 0.07 -0.12 0.12 5 6 -0.05 -0.07 0.00 0.10 0.14 -0.01 0.12 -0.07 0.07 6 6 0.00 -0.13 0.02 0.11 0.08 0.00 0.17 -0.13 0.01 7 1 -0.12 0.00 -0.19 0.12 0.19 -0.13 0.14 0.01 -0.18 8 1 0.19 -0.31 -0.06 0.31 -0.03 -0.06 0.22 -0.33 -0.07 9 6 -0.03 -0.04 0.18 0.00 -0.10 0.11 0.14 -0.06 -0.04 10 1 0.02 -0.11 0.15 0.00 -0.19 0.07 0.27 -0.08 -0.06 11 6 -0.02 -0.12 -0.06 -0.11 -0.10 -0.03 0.04 0.07 0.02 12 1 0.22 0.11 -0.21 -0.12 0.00 -0.14 -0.20 -0.07 0.06 13 1 -0.16 -0.40 -0.16 -0.31 -0.29 -0.10 0.03 0.17 0.06 14 1 0.00 -0.20 -0.22 -0.05 0.07 -0.15 0.08 0.29 0.10 15 6 0.03 -0.02 -0.07 -0.03 0.05 0.11 0.01 0.04 0.02 16 1 0.08 0.04 -0.01 -0.11 -0.07 0.02 -0.07 -0.03 -0.19 17 1 0.13 0.06 -0.05 -0.17 -0.07 0.07 -0.06 0.23 0.16 18 1 0.05 -0.06 -0.24 -0.07 0.14 0.37 -0.07 0.12 -0.02 19 8 -0.02 0.08 0.01 0.05 -0.10 -0.05 -0.01 0.01 -0.14 20 8 -0.04 0.04 -0.02 0.01 -0.03 0.03 -0.17 0.11 -0.04 21 8 0.04 0.18 0.00 0.00 0.05 -0.04 -0.12 -0.07 -0.05 22 8 -0.04 0.02 -0.01 -0.03 0.04 0.02 -0.13 0.13 0.05 23 1 0.00 -0.07 -0.01 0.00 -0.03 0.01 -0.09 0.11 0.08 19 20 21 A A A Frequencies -- 614.5927 768.3309 817.3239 Red. masses -- 3.5187 3.7107 3.2613 Frc consts -- 0.7831 1.2906 1.2836 IR Inten -- 2.5843 1.0440 10.6666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.15 0.19 -0.07 -0.09 0.16 -0.16 0.11 -0.15 2 6 0.04 -0.10 0.15 0.04 -0.09 0.15 0.05 0.04 -0.11 3 1 -0.01 -0.19 0.25 -0.02 -0.20 0.34 -0.06 -0.15 0.25 4 1 -0.04 -0.04 -0.02 -0.05 0.00 0.03 -0.15 0.24 -0.32 5 6 0.18 -0.05 0.04 0.08 0.00 -0.01 0.20 -0.07 -0.02 6 6 -0.10 0.09 -0.04 0.07 0.26 -0.03 0.06 -0.15 -0.09 7 1 -0.12 -0.02 0.09 0.09 0.29 -0.06 0.12 -0.41 0.27 8 1 -0.29 0.16 0.00 0.20 0.22 -0.06 -0.15 0.21 0.07 9 6 -0.15 0.07 -0.02 0.04 -0.03 0.04 0.01 0.00 -0.06 10 1 -0.34 0.11 0.01 -0.06 -0.11 0.01 -0.11 0.12 0.00 11 6 -0.08 -0.08 0.00 -0.01 -0.03 0.01 -0.04 -0.04 -0.01 12 1 0.10 0.00 -0.01 -0.13 -0.02 -0.05 -0.02 -0.10 0.05 13 1 -0.01 -0.11 -0.02 -0.22 -0.13 -0.01 0.05 0.03 0.01 14 1 -0.13 -0.30 -0.02 0.07 0.22 -0.08 -0.07 -0.14 0.04 15 6 0.01 0.03 0.03 0.00 -0.14 -0.19 0.05 0.04 0.08 16 1 -0.13 -0.14 -0.26 -0.04 -0.22 -0.24 -0.03 -0.06 -0.09 17 1 -0.12 0.19 0.16 -0.04 -0.20 -0.22 -0.01 0.13 0.15 18 1 -0.12 0.17 0.10 -0.01 -0.11 -0.11 -0.02 0.13 0.14 19 8 0.13 0.02 -0.13 -0.19 0.07 0.10 -0.21 0.05 0.09 20 8 -0.11 0.07 -0.02 0.03 0.00 -0.03 0.03 0.00 -0.02 21 8 0.06 0.04 0.04 0.00 -0.02 -0.03 0.02 0.07 0.09 22 8 0.08 -0.08 -0.03 0.01 0.00 0.01 -0.04 0.01 -0.02 23 1 0.05 -0.05 -0.05 0.01 -0.01 0.00 -0.05 0.02 -0.02 22 23 24 A A A Frequencies -- 858.3453 906.2743 954.0567 Red. masses -- 2.5463 1.6629 1.4284 Frc consts -- 1.1053 0.8047 0.7660 IR Inten -- 1.5460 1.3167 2.1874 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.13 -0.17 0.05 -0.02 0.01 -0.08 0.26 -0.25 2 6 0.02 0.04 -0.10 -0.02 0.02 -0.02 0.03 -0.11 0.02 3 1 -0.02 -0.04 0.10 0.00 0.06 -0.12 0.06 -0.10 0.44 4 1 -0.07 0.15 -0.17 0.02 -0.02 0.01 -0.04 0.05 0.27 5 6 0.12 -0.06 0.01 0.01 0.03 0.04 -0.01 0.00 -0.08 6 6 -0.12 -0.01 0.13 0.04 0.01 0.12 0.03 0.00 0.02 7 1 -0.38 0.23 -0.28 0.05 0.26 -0.18 -0.01 0.02 -0.03 8 1 0.07 -0.43 -0.05 0.14 -0.31 -0.01 0.15 -0.01 0.01 9 6 -0.07 0.04 0.09 0.01 0.06 -0.07 -0.02 0.03 0.00 10 1 0.14 -0.12 0.00 0.26 0.23 -0.02 0.07 0.04 0.00 11 6 0.03 0.09 0.02 -0.09 -0.09 -0.07 -0.03 0.01 -0.01 12 1 0.20 0.23 -0.06 -0.15 -0.33 0.18 0.07 0.01 0.03 13 1 0.05 -0.03 -0.03 0.27 0.26 0.06 0.11 0.05 0.00 14 1 0.02 -0.04 -0.03 -0.21 -0.34 0.24 -0.09 -0.17 0.05 15 6 0.05 0.00 0.02 0.02 -0.04 -0.06 -0.04 0.11 0.01 16 1 -0.08 -0.17 -0.19 -0.05 -0.14 -0.14 0.05 0.14 0.41 17 1 -0.08 0.06 0.09 -0.07 -0.07 -0.06 0.02 -0.32 -0.27 18 1 -0.06 0.14 0.16 -0.03 0.03 0.05 0.12 0.00 0.28 19 8 -0.05 0.04 0.03 -0.01 0.00 0.01 0.00 -0.01 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 -0.03 -0.10 -0.13 0.01 0.04 0.04 -0.01 -0.01 -0.02 22 8 0.06 -0.02 0.03 0.00 -0.01 -0.01 0.01 0.00 0.00 23 1 0.07 -0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 959.1821 1006.2208 1022.8708 Red. masses -- 1.7119 2.2188 2.0299 Frc consts -- 0.9280 1.3236 1.2513 IR Inten -- 3.3965 4.1303 2.0950 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.22 0.26 -0.04 -0.20 0.25 0.15 0.24 -0.28 2 6 0.01 0.04 0.05 0.05 0.02 0.07 -0.10 -0.05 -0.04 3 1 -0.04 -0.02 -0.13 -0.04 -0.11 0.05 0.10 0.24 -0.15 4 1 0.01 -0.02 -0.15 -0.04 0.07 -0.21 0.13 -0.21 0.47 5 6 0.00 0.08 0.01 0.01 0.12 0.00 0.00 -0.04 0.01 6 6 0.11 -0.08 -0.01 -0.14 -0.10 0.02 0.04 0.06 0.00 7 1 0.26 -0.12 0.12 -0.06 -0.02 -0.04 0.17 0.11 -0.01 8 1 0.18 0.11 0.06 -0.24 -0.21 -0.01 -0.07 -0.01 -0.02 9 6 -0.09 0.02 0.01 0.00 -0.09 -0.01 -0.02 0.00 -0.02 10 1 -0.05 -0.01 -0.01 -0.01 -0.06 0.00 -0.14 -0.01 -0.02 11 6 -0.07 0.11 0.03 0.06 0.03 -0.01 -0.02 0.03 0.04 12 1 0.43 0.36 -0.04 -0.04 -0.01 -0.01 0.16 0.19 -0.06 13 1 0.21 -0.06 -0.06 0.00 0.07 0.01 -0.04 -0.14 -0.03 14 1 -0.19 -0.46 -0.02 0.11 0.18 -0.02 -0.03 -0.09 -0.07 15 6 0.00 -0.03 -0.05 0.04 0.05 -0.11 0.08 0.01 0.02 16 1 0.00 -0.03 -0.04 -0.08 -0.20 0.02 -0.09 -0.22 -0.22 17 1 -0.01 -0.07 -0.08 -0.14 -0.41 -0.36 -0.13 0.03 0.09 18 1 0.01 -0.04 -0.04 0.04 0.15 0.41 -0.06 0.20 0.23 19 8 -0.02 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.05 -0.04 0.09 0.00 0.06 0.14 -0.08 0.04 22 8 0.00 0.00 0.00 -0.08 0.03 -0.03 -0.12 0.05 -0.05 23 1 0.01 0.00 0.01 -0.03 -0.03 -0.01 -0.01 -0.05 0.01 28 29 30 A A A Frequencies -- 1031.6575 1093.7752 1110.1740 Red. masses -- 2.3091 1.7899 2.0907 Frc consts -- 1.4480 1.2616 1.5182 IR Inten -- 2.7638 6.9972 11.8368 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.06 0.07 -0.14 0.18 -0.21 0.06 -0.06 0.06 2 6 0.08 0.02 -0.01 0.06 -0.02 -0.07 -0.02 0.04 0.00 3 1 -0.06 -0.20 0.21 0.01 -0.11 0.26 -0.01 0.07 -0.16 4 1 -0.13 0.20 -0.33 -0.10 0.18 -0.08 0.02 -0.02 -0.07 5 6 -0.01 -0.02 0.00 -0.02 0.01 0.09 0.07 -0.02 0.06 6 6 -0.03 0.06 0.03 0.02 0.02 0.09 0.05 -0.04 0.04 7 1 -0.22 0.05 -0.06 0.45 0.31 -0.08 -0.08 -0.03 -0.04 8 1 0.15 0.04 0.00 -0.21 -0.29 -0.02 -0.34 -0.20 0.00 9 6 0.01 0.03 0.04 -0.03 -0.10 -0.12 0.06 0.20 -0.06 10 1 0.18 0.05 0.04 -0.26 -0.13 -0.11 -0.11 0.14 -0.07 11 6 -0.03 0.00 -0.02 0.01 0.05 0.04 -0.02 -0.09 0.11 12 1 0.03 -0.03 0.04 0.13 0.20 -0.08 -0.08 0.09 -0.12 13 1 0.10 0.07 0.01 -0.03 -0.11 -0.03 -0.41 -0.45 -0.01 14 1 -0.07 -0.12 0.07 0.04 0.03 -0.11 0.06 0.06 -0.17 15 6 -0.09 -0.04 0.04 -0.04 -0.04 -0.01 -0.07 0.03 -0.05 16 1 0.11 0.29 0.17 0.03 0.06 0.02 0.04 0.12 0.25 17 1 0.19 0.19 0.11 0.06 0.03 0.00 0.08 -0.21 -0.23 18 1 0.03 -0.26 -0.43 0.01 -0.14 -0.21 0.10 -0.14 0.00 19 8 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 20 8 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 21 8 0.17 -0.10 0.02 -0.01 0.05 0.06 0.00 -0.05 -0.02 22 8 -0.14 0.07 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.00 23 1 0.03 -0.08 0.03 -0.08 0.05 -0.05 0.03 0.00 0.03 31 32 33 A A A Frequencies -- 1159.9420 1178.8180 1229.5230 Red. masses -- 1.9792 2.3273 2.1317 Frc consts -- 1.5690 1.9054 1.8986 IR Inten -- 4.5765 55.3498 15.5564 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.00 0.01 0.23 -0.10 0.10 0.00 -0.18 0.22 2 6 0.03 -0.02 0.01 -0.09 0.04 0.03 0.02 0.03 0.06 3 1 -0.01 -0.09 0.13 0.01 0.20 -0.34 -0.07 -0.10 -0.03 4 1 -0.05 0.07 -0.05 0.14 -0.24 0.07 0.04 -0.05 -0.10 5 6 -0.08 0.02 -0.03 0.19 -0.08 -0.03 -0.06 -0.06 -0.17 6 6 -0.09 0.02 -0.05 -0.05 0.08 0.00 0.02 -0.01 0.10 7 1 -0.13 0.00 -0.04 -0.20 0.06 -0.05 -0.22 0.05 -0.09 8 1 -0.12 0.08 -0.03 -0.07 -0.06 -0.05 0.67 -0.02 0.04 9 6 0.20 0.00 -0.06 0.03 -0.15 -0.04 -0.07 0.02 -0.17 10 1 0.60 -0.14 -0.14 0.17 -0.27 -0.09 -0.12 -0.12 -0.23 11 6 -0.10 0.00 0.08 -0.03 0.06 -0.01 0.03 -0.02 0.05 12 1 0.23 0.22 -0.03 0.19 0.12 0.02 -0.05 0.10 -0.12 13 1 -0.01 -0.34 -0.06 0.20 0.05 -0.03 -0.15 -0.13 0.01 14 1 -0.14 -0.34 -0.11 -0.07 -0.15 0.00 0.10 0.13 -0.15 15 6 0.05 -0.01 0.02 -0.10 0.04 0.00 0.03 0.02 0.05 16 1 -0.04 -0.10 -0.14 0.07 0.23 0.31 0.01 0.02 0.01 17 1 -0.08 0.07 0.10 0.19 -0.10 -0.15 -0.03 0.12 0.13 18 1 -0.06 0.11 0.05 0.13 -0.20 -0.06 -0.05 0.12 0.11 19 8 0.02 0.00 0.01 -0.03 0.03 -0.03 -0.02 0.02 0.00 20 8 0.00 0.01 -0.01 0.01 -0.03 0.04 0.01 -0.02 0.02 21 8 -0.04 0.01 0.03 -0.01 0.04 0.05 0.02 0.02 0.06 22 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 23 1 -0.03 0.04 0.00 -0.08 0.05 -0.04 -0.11 0.06 -0.06 34 35 36 A A A Frequencies -- 1276.5246 1286.6601 1333.1732 Red. masses -- 7.8982 2.7560 1.6126 Frc consts -- 7.5829 2.6882 1.6887 IR Inten -- 4.4455 14.5545 3.2259 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 -0.09 0.14 0.09 -0.15 -0.01 0.17 -0.17 2 6 0.02 -0.10 -0.01 -0.06 -0.09 -0.01 0.00 -0.02 -0.02 3 1 0.10 -0.01 0.35 0.14 0.18 0.16 0.07 0.11 -0.11 4 1 -0.01 0.01 0.31 0.02 -0.09 0.38 -0.10 0.10 -0.10 5 6 0.02 0.23 -0.05 0.13 0.28 -0.03 0.01 -0.02 0.17 6 6 -0.06 -0.09 0.01 -0.02 -0.08 0.02 -0.04 -0.01 -0.06 7 1 0.18 0.03 -0.01 -0.47 -0.21 -0.02 0.06 -0.09 0.08 8 1 -0.06 -0.04 0.03 0.14 -0.03 0.03 0.51 0.27 0.02 9 6 0.00 0.04 0.01 -0.04 0.00 -0.06 -0.10 0.03 -0.03 10 1 0.09 0.13 0.03 0.06 -0.09 -0.10 0.55 -0.12 -0.14 11 6 0.02 -0.02 0.02 0.02 0.00 0.02 0.03 -0.03 0.03 12 1 -0.05 -0.01 -0.02 -0.05 0.03 -0.05 -0.06 0.05 -0.10 13 1 -0.09 -0.05 0.01 -0.06 -0.03 0.01 -0.08 0.02 0.04 14 1 0.03 0.04 -0.01 0.05 0.04 -0.06 0.08 0.12 -0.06 15 6 0.00 -0.08 0.04 -0.04 -0.09 0.02 0.00 0.02 -0.04 16 1 0.03 0.07 -0.24 0.06 0.15 -0.20 -0.07 -0.12 0.01 17 1 0.08 0.13 0.13 0.14 0.11 0.09 -0.02 -0.13 -0.13 18 1 -0.10 -0.05 -0.29 -0.07 -0.12 -0.33 0.09 -0.08 0.00 19 8 -0.12 0.26 -0.35 0.01 -0.07 0.09 0.01 0.01 -0.03 20 8 0.12 -0.25 0.34 -0.02 0.05 -0.08 -0.01 0.00 0.01 21 8 0.00 -0.01 -0.01 0.01 0.01 0.02 0.02 0.01 0.02 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 23 1 0.03 -0.02 0.02 -0.07 0.04 -0.04 -0.10 0.05 -0.06 37 38 39 A A A Frequencies -- 1349.2269 1382.4077 1401.4749 Red. masses -- 1.3840 1.2291 1.1592 Frc consts -- 1.4844 1.3839 1.3414 IR Inten -- 8.9590 41.5999 20.1787 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.06 0.06 0.00 0.06 -0.06 0.00 -0.02 0.02 2 6 -0.02 0.00 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 3 1 0.00 0.02 0.00 0.05 0.08 -0.08 0.00 0.00 0.00 4 1 0.04 -0.08 0.02 -0.07 0.06 -0.05 -0.02 0.02 -0.01 5 6 0.06 0.00 -0.10 0.01 0.00 0.03 -0.01 0.00 -0.01 6 6 -0.10 -0.03 0.00 -0.05 0.00 0.01 0.03 0.01 0.00 7 1 0.73 0.24 0.03 -0.10 -0.04 0.04 -0.09 -0.02 -0.01 8 1 0.00 -0.01 0.00 0.36 0.03 0.00 -0.11 -0.03 -0.01 9 6 -0.04 0.02 0.02 0.06 -0.07 -0.05 0.00 -0.04 0.00 10 1 0.39 0.27 0.09 -0.25 0.61 0.25 0.09 0.45 0.18 11 6 0.02 -0.03 0.03 -0.03 0.00 0.04 -0.03 -0.04 0.02 12 1 0.00 0.04 -0.05 0.09 0.08 -0.02 0.18 0.16 -0.10 13 1 -0.08 -0.02 0.03 0.11 -0.07 -0.01 0.11 0.11 0.07 14 1 0.06 0.12 -0.01 0.03 0.06 -0.14 0.05 0.21 -0.06 15 6 -0.02 -0.02 0.01 0.00 0.02 0.01 0.00 0.01 0.02 16 1 0.08 0.15 0.08 -0.06 -0.08 -0.06 -0.03 -0.03 -0.05 17 1 0.07 0.14 0.09 0.03 -0.07 -0.06 0.00 -0.05 -0.02 18 1 -0.05 0.03 0.05 0.07 -0.08 -0.06 0.02 -0.02 -0.05 19 8 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.04 0.00 -0.04 22 8 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.04 23 1 0.09 -0.06 0.05 0.36 -0.21 0.19 -0.59 0.35 -0.31 40 41 42 A A A Frequencies -- 1408.0975 1413.9203 1422.9119 Red. masses -- 1.3608 1.2501 1.4404 Frc consts -- 1.5897 1.4724 1.7182 IR Inten -- 23.6328 4.7495 30.6892 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.13 -0.06 0.00 0.10 -0.07 0.07 -0.25 0.17 2 6 0.01 -0.02 0.06 0.00 -0.02 0.02 -0.01 0.04 -0.06 3 1 0.01 0.00 -0.19 0.05 0.07 -0.12 -0.06 -0.07 0.30 4 1 -0.05 0.01 -0.15 -0.06 0.04 -0.08 0.11 -0.06 0.19 5 6 -0.01 -0.01 -0.07 0.02 0.00 0.01 -0.02 -0.02 0.01 6 6 0.01 0.00 0.01 -0.06 -0.02 0.00 0.07 0.04 -0.01 7 1 0.12 0.06 -0.01 0.13 0.06 0.00 -0.19 -0.09 0.02 8 1 -0.13 -0.06 0.00 0.23 0.08 0.02 -0.20 -0.08 -0.04 9 6 -0.02 0.01 0.01 0.05 -0.01 0.01 -0.10 -0.08 -0.02 10 1 0.08 -0.09 -0.04 -0.23 0.12 0.08 0.41 0.36 0.12 11 6 0.02 0.01 -0.01 0.05 0.09 -0.01 0.07 0.07 0.03 12 1 -0.07 -0.05 0.02 -0.27 -0.27 0.23 -0.29 -0.09 0.04 13 1 -0.09 -0.04 -0.02 -0.21 -0.35 -0.17 -0.21 -0.22 -0.07 14 1 -0.02 -0.07 0.05 -0.09 -0.39 0.06 0.00 -0.27 -0.06 15 6 0.00 0.08 0.12 -0.01 -0.01 -0.01 0.01 0.01 0.00 16 1 -0.24 -0.19 -0.49 0.02 0.03 0.06 -0.04 -0.07 0.00 17 1 0.13 -0.40 -0.23 0.01 0.05 0.02 -0.04 -0.03 -0.01 18 1 0.16 -0.21 -0.42 0.00 0.00 0.05 0.04 -0.03 -0.03 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 0.01 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 23 1 0.02 -0.02 0.01 -0.36 0.22 -0.18 0.12 -0.07 0.06 43 44 45 A A A Frequencies -- 1428.9313 1479.1992 1489.7381 Red. masses -- 1.3582 1.0790 1.0593 Frc consts -- 1.6340 1.3910 1.3851 IR Inten -- 5.7653 0.5757 1.6217 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.34 0.21 0.05 -0.01 0.00 0.03 0.10 -0.07 2 6 -0.02 0.06 -0.10 -0.01 0.00 0.00 0.00 0.03 0.00 3 1 -0.12 -0.14 0.43 -0.01 -0.02 0.05 -0.15 -0.20 0.03 4 1 0.23 -0.17 0.33 0.03 -0.04 -0.02 0.16 -0.21 -0.06 5 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 -0.02 0.04 6 6 -0.08 -0.01 -0.01 0.02 -0.07 0.02 0.00 -0.01 0.00 7 1 0.19 0.01 0.09 -0.09 0.34 -0.50 -0.03 0.04 -0.07 8 1 0.31 0.03 -0.01 -0.16 0.54 0.25 0.04 0.11 0.04 9 6 0.06 0.04 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 10 1 -0.22 -0.13 -0.04 0.01 0.02 0.01 0.03 0.04 0.01 11 6 -0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 12 1 0.07 -0.01 0.03 0.06 -0.09 0.13 0.04 -0.12 0.17 13 1 0.05 0.02 0.00 0.13 -0.13 -0.06 0.18 -0.18 -0.09 14 1 -0.01 0.05 0.03 0.03 0.13 -0.06 0.04 0.13 -0.11 15 6 -0.01 0.04 0.02 -0.01 0.01 -0.01 0.01 -0.03 0.03 16 1 -0.13 -0.16 -0.13 -0.09 -0.14 -0.02 0.21 0.41 -0.20 17 1 0.06 -0.12 -0.09 0.14 0.13 0.03 -0.02 -0.33 -0.18 18 1 0.15 -0.16 -0.12 0.18 -0.16 0.13 -0.37 0.35 -0.10 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.11 0.07 -0.06 0.02 -0.02 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1491.3516 1496.0562 1509.5370 Red. masses -- 1.0478 1.0611 1.0561 Frc consts -- 1.3730 1.3993 1.4179 IR Inten -- 0.4484 3.1517 8.5998 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.04 -0.07 -0.13 -0.10 0.08 0.15 -0.23 0.14 2 6 -0.04 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 3 1 0.10 0.16 0.31 0.09 0.12 -0.07 0.25 0.35 0.15 4 1 -0.02 -0.10 -0.38 -0.11 0.17 0.13 -0.22 0.27 0.01 5 6 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.04 0.01 6 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.00 7 1 0.01 0.01 -0.01 0.03 -0.12 0.17 -0.04 0.05 -0.08 8 1 -0.01 0.00 0.01 0.00 -0.21 -0.09 0.01 0.10 0.04 9 6 0.00 0.01 0.00 -0.04 0.02 0.00 0.01 -0.01 -0.02 10 1 -0.02 -0.02 -0.01 0.10 -0.04 -0.04 -0.02 0.03 0.00 11 6 -0.01 0.00 -0.01 -0.03 0.02 -0.01 0.01 0.00 -0.03 12 1 0.07 -0.04 0.07 0.25 -0.27 0.42 0.25 0.05 0.03 13 1 0.02 -0.06 -0.03 0.26 -0.41 -0.20 -0.33 0.01 0.01 14 1 0.00 0.07 0.04 0.07 0.37 -0.01 -0.07 0.04 0.42 15 6 0.03 0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 16 1 -0.02 -0.15 0.28 -0.04 -0.08 0.04 0.08 0.21 -0.20 17 1 -0.43 -0.05 0.08 0.01 0.07 0.04 0.17 -0.13 -0.11 18 1 -0.04 0.01 -0.31 0.08 -0.07 0.02 -0.12 0.14 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 49 50 51 A A A Frequencies -- 1511.6217 1520.1036 3053.9788 Red. masses -- 1.0496 1.0613 1.0388 Frc consts -- 1.4131 1.4449 5.7084 IR Inten -- 8.3581 8.4316 9.8711 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.19 -0.12 0.37 0.14 -0.13 0.00 0.01 0.02 2 6 0.01 0.02 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 3 1 -0.22 -0.31 -0.11 -0.04 -0.05 0.21 0.02 -0.01 0.00 4 1 0.20 -0.24 0.00 0.08 -0.20 -0.35 -0.02 -0.01 0.00 5 6 0.01 0.03 0.01 -0.04 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 7 1 -0.06 -0.03 0.01 -0.02 -0.13 0.16 -0.02 0.06 0.05 8 1 0.04 0.00 -0.01 0.01 -0.18 -0.08 0.00 0.01 -0.02 9 6 -0.01 -0.02 -0.03 0.00 0.01 0.00 0.00 -0.01 0.02 10 1 0.06 0.11 0.02 0.01 -0.01 0.00 -0.01 0.08 -0.19 11 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.02 0.04 -0.01 12 1 0.36 0.03 0.11 0.01 -0.03 0.03 0.15 -0.37 -0.34 13 1 -0.40 -0.07 -0.02 0.04 -0.03 -0.02 0.05 -0.24 0.62 14 1 -0.07 0.13 0.53 0.01 0.03 -0.02 -0.45 0.12 -0.10 15 6 0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.03 -0.09 0.10 -0.04 0.04 -0.27 0.00 0.00 0.00 17 1 -0.07 0.06 0.05 0.47 0.17 -0.02 0.00 0.00 0.00 18 1 0.06 -0.07 -0.03 0.14 -0.09 0.40 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3056.8106 3060.5623 3064.1457 Red. masses -- 1.0657 1.0491 1.0383 Frc consts -- 5.8671 5.7896 5.7437 IR Inten -- 3.8516 25.3981 17.3795 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.23 -0.28 0.04 0.31 0.38 -0.02 -0.15 -0.18 2 6 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.02 3 1 -0.25 0.17 0.02 0.31 -0.21 -0.02 -0.14 0.09 0.01 4 1 0.24 0.18 -0.04 -0.34 -0.26 0.05 0.15 0.11 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 7 1 -0.02 0.05 0.04 -0.01 0.01 0.01 -0.03 0.08 0.07 8 1 -0.01 0.06 -0.17 0.00 0.04 -0.09 -0.01 0.02 -0.06 9 6 -0.01 0.02 -0.06 0.00 0.02 -0.04 0.00 -0.01 0.01 10 1 0.05 -0.28 0.71 0.04 -0.19 0.47 -0.01 0.06 -0.16 11 6 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.05 -0.11 -0.10 0.03 -0.06 -0.05 -0.01 0.02 0.02 13 1 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.13 0.04 -0.02 -0.07 0.02 -0.01 0.03 -0.01 0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 -0.03 16 1 0.03 -0.02 0.00 -0.16 0.08 0.02 -0.38 0.20 0.05 17 1 -0.01 0.02 -0.03 0.04 -0.11 0.16 0.10 -0.27 0.40 18 1 -0.04 -0.03 0.01 0.19 0.18 -0.04 0.45 0.43 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.9644 3118.4588 3132.9809 Red. masses -- 1.0604 1.1029 1.1020 Frc consts -- 5.8880 6.3190 6.3729 IR Inten -- 7.9848 4.0296 23.4688 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.04 0.00 -0.02 -0.02 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.02 -0.01 -0.02 -0.02 0.00 -0.06 -0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.06 -0.01 0.01 -0.01 -0.09 0.00 0.00 -0.02 7 1 0.20 -0.55 -0.48 -0.16 0.45 0.36 -0.05 0.12 0.10 8 1 0.03 -0.20 0.57 0.05 -0.27 0.69 0.01 -0.06 0.16 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.01 -0.05 0.12 0.01 -0.03 0.08 0.01 -0.05 0.13 11 6 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 -0.08 12 1 0.02 -0.04 -0.03 0.06 -0.14 -0.12 -0.21 0.51 0.46 13 1 0.00 -0.03 0.06 -0.01 0.07 -0.16 0.05 -0.24 0.57 14 1 -0.07 0.02 -0.02 -0.02 0.01 0.00 0.04 -0.01 -0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.03 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 17 1 0.01 -0.04 0.06 -0.01 0.02 -0.03 -0.01 0.02 -0.03 18 1 0.07 0.07 -0.01 0.03 0.02 0.00 0.03 0.03 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3137.4700 3140.7871 3143.7477 Red. masses -- 1.1028 1.1020 1.1020 Frc consts -- 6.3961 6.4049 6.4171 IR Inten -- 18.6578 16.3390 13.0817 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.43 0.55 0.00 0.01 0.01 0.02 0.10 0.13 2 6 -0.03 -0.08 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 3 1 -0.16 0.09 0.00 -0.02 0.01 0.00 -0.20 0.13 0.01 4 1 0.52 0.39 -0.10 -0.01 -0.01 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.04 0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.02 8 1 0.00 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 -0.02 0.05 0.00 0.01 -0.02 11 6 0.00 0.00 -0.01 -0.08 0.05 -0.02 0.00 0.00 0.00 12 1 -0.02 0.04 0.04 0.09 -0.25 -0.24 0.00 0.00 0.00 13 1 0.00 -0.02 0.05 0.01 -0.12 0.32 0.00 0.01 -0.03 14 1 0.01 0.00 0.00 0.82 -0.20 0.17 -0.04 0.01 -0.01 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.05 16 1 -0.04 0.02 0.01 0.01 -0.01 0.00 0.25 -0.15 -0.03 17 1 0.02 -0.05 0.08 -0.01 0.01 -0.02 -0.14 0.32 -0.50 18 1 -0.07 -0.06 0.01 0.02 0.02 0.00 0.48 0.45 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3148.5667 3162.0196 3834.4612 Red. masses -- 1.1022 1.1027 1.0684 Frc consts -- 6.4380 6.4961 9.2557 IR Inten -- 13.4689 3.3207 42.6489 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.13 -0.16 0.00 -0.02 -0.02 0.00 0.00 0.00 2 6 -0.08 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.66 -0.45 -0.03 0.09 -0.06 0.00 0.00 0.00 0.00 4 1 0.37 0.30 -0.06 0.04 0.04 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 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 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 0.02 -0.08 0.05 -0.02 0.00 0.00 0.00 16 1 -0.03 0.01 0.01 0.72 -0.39 -0.12 0.00 0.00 0.00 17 1 -0.05 0.12 -0.19 0.10 -0.27 0.43 0.00 0.00 0.00 18 1 0.11 0.10 -0.02 0.11 0.12 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.62 -0.33 0.71 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 824.422052349.260802627.14733 X 0.99895 0.04573 0.00019 Y -0.04573 0.99893 0.00659 Z 0.00011 -0.00659 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10506 0.03687 0.03297 Rotational constants (GHZ): 2.18910 0.76822 0.68696 Zero-point vibrational energy 508477.2 (Joules/Mol) 121.52898 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.68 137.75 153.96 170.16 256.96 (Kelvin) 309.86 321.55 336.39 385.84 399.48 435.97 459.12 473.31 524.89 580.76 667.80 728.42 760.69 884.26 1105.46 1175.95 1234.97 1303.92 1372.67 1380.05 1447.73 1471.68 1484.32 1573.70 1597.29 1668.90 1696.05 1769.01 1836.63 1851.21 1918.14 1941.23 1988.97 2016.41 2025.94 2034.31 2047.25 2055.91 2128.24 2143.40 2145.72 2152.49 2171.88 2174.88 2187.09 4393.99 4398.06 4403.46 4408.62 4416.99 4486.76 4507.66 4514.11 4518.89 4523.15 4530.08 4549.44 5516.93 Zero-point correction= 0.193669 (Hartree/Particle) Thermal correction to Energy= 0.205969 Thermal correction to Enthalpy= 0.206913 Thermal correction to Gibbs Free Energy= 0.155065 Sum of electronic and zero-point Energies= -536.992000 Sum of electronic and thermal Energies= -536.979700 Sum of electronic and thermal Enthalpies= -536.978756 Sum of electronic and thermal Free Energies= -537.030604 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.248 44.392 109.123 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.010 Vibrational 127.470 38.431 36.827 Vibration 1 0.594 1.982 5.360 Vibration 2 0.603 1.952 3.539 Vibration 3 0.606 1.944 3.322 Vibration 4 0.608 1.934 3.128 Vibration 5 0.629 1.869 2.343 Vibration 6 0.645 1.818 1.998 Vibration 7 0.649 1.805 1.931 Vibration 8 0.654 1.789 1.850 Vibration 9 0.673 1.732 1.608 Vibration 10 0.679 1.715 1.548 Vibration 11 0.694 1.668 1.400 Vibration 12 0.705 1.637 1.315 Vibration 13 0.712 1.618 1.265 Vibration 14 0.738 1.545 1.101 Vibration 15 0.769 1.462 0.949 Vibration 16 0.822 1.330 0.754 Vibration 17 0.862 1.236 0.643 Vibration 18 0.884 1.186 0.590 Vibration 19 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.473132D-71 -71.325018 -164.231923 Total V=0 0.570473D+18 17.756235 40.885243 Vib (Bot) 0.409480D-85 -85.387767 -196.612600 Vib (Bot) 1 0.544493D+01 0.735992 1.694685 Vib (Bot) 2 0.214532D+01 0.331492 0.763288 Vib (Bot) 3 0.191513D+01 0.282198 0.649785 Vib (Bot) 4 0.172859D+01 0.237693 0.547308 Vib (Bot) 5 0.112517D+01 0.051218 0.117935 Vib (Bot) 6 0.920241D+00 -0.036098 -0.083120 Vib (Bot) 7 0.883776D+00 -0.053658 -0.123552 Vib (Bot) 8 0.840996D+00 -0.075206 -0.173168 Vib (Bot) 9 0.721334D+00 -0.141863 -0.326652 Vib (Bot) 10 0.693313D+00 -0.159070 -0.366273 Vib (Bot) 11 0.626546D+00 -0.203047 -0.467533 Vib (Bot) 12 0.589413D+00 -0.229580 -0.528628 Vib (Bot) 13 0.568341D+00 -0.245391 -0.565033 Vib (Bot) 14 0.500793D+00 -0.300342 -0.691562 Vib (Bot) 15 0.440376D+00 -0.356176 -0.820126 Vib (Bot) 16 0.365193D+00 -0.437477 -1.007328 Vib (Bot) 17 0.322818D+00 -0.491042 -1.130666 Vib (Bot) 18 0.302856D+00 -0.518764 -1.194499 Vib (Bot) 19 0.239304D+00 -0.621050 -1.430020 Vib (V=0) 0.493726D+04 3.693486 8.504566 Vib (V=0) 1 0.596784D+01 0.775817 1.786385 Vib (V=0) 2 0.270281D+01 0.431816 0.994293 Vib (V=0) 3 0.247932D+01 0.394333 0.907986 Vib (V=0) 4 0.229945D+01 0.361625 0.832672 Vib (V=0) 5 0.173126D+01 0.238363 0.548851 Vib (V=0) 6 0.154730D+01 0.189575 0.436513 Vib (V=0) 7 0.151541D+01 0.180531 0.415687 Vib (V=0) 8 0.147840D+01 0.169793 0.390963 Vib (V=0) 9 0.137768D+01 0.139149 0.320401 Vib (V=0) 10 0.135480D+01 0.131875 0.303654 Vib (V=0) 11 0.130160D+01 0.114477 0.263593 Vib (V=0) 12 0.127292D+01 0.104802 0.241315 Vib (V=0) 13 0.125698D+01 0.099327 0.228708 Vib (V=0) 14 0.120767D+01 0.081948 0.188691 Vib (V=0) 15 0.116628D+01 0.066803 0.153821 Vib (V=0) 16 0.111917D+01 0.048894 0.112584 Vib (V=0) 17 0.109516D+01 0.039476 0.090897 Vib (V=0) 18 0.108457D+01 0.035257 0.081183 Vib (V=0) 19 0.105432D+01 0.022971 0.052892 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.807475D+06 5.907129 13.601667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000566 0.000001580 -0.000000532 2 6 -0.000005227 0.000002610 0.000000721 3 1 0.000000076 -0.000002342 0.000000118 4 1 -0.000003708 -0.000002381 0.000001760 5 6 -0.000006732 0.000004820 -0.000002941 6 6 -0.000002261 -0.000002237 0.000003557 7 1 0.000000399 0.000003380 -0.000000800 8 1 -0.000000544 0.000004288 -0.000005732 9 6 -0.000001672 -0.000004291 0.000003549 10 1 0.000001153 -0.000000368 0.000001088 11 6 0.000004987 -0.000002202 0.000006731 12 1 -0.000000975 -0.000000240 -0.000003824 13 1 -0.000000308 0.000000881 -0.000005028 14 1 0.000003196 -0.000003067 -0.000002525 15 6 -0.000005563 -0.000000862 0.000004858 16 1 0.000006403 0.000000831 -0.000000067 17 1 -0.000000102 0.000002435 -0.000001275 18 1 -0.000001810 -0.000001691 0.000000363 19 8 -0.000007124 0.000022411 -0.000034826 20 8 0.000013741 -0.000026965 0.000034344 21 8 -0.000000538 0.000007318 -0.000002715 22 8 0.000000296 -0.000002263 0.000007064 23 1 0.000005749 -0.000001646 -0.000003888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034826 RMS 0.000008119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046482 RMS 0.000005236 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 --- 0.00203 0.00208 0.00257 0.00357 0.00393 Eigenvalues --- 0.00688 0.00743 0.00963 0.03391 0.03705 Eigenvalues --- 0.03960 0.04138 0.04406 0.04470 0.04482 Eigenvalues --- 0.04525 0.04551 0.04687 0.05523 0.06831 Eigenvalues --- 0.07013 0.07202 0.07727 0.11177 0.12239 Eigenvalues --- 0.12342 0.12598 0.13303 0.13474 0.13512 Eigenvalues --- 0.14242 0.14661 0.15025 0.17900 0.18440 Eigenvalues --- 0.18971 0.19076 0.19385 0.21470 0.23439 Eigenvalues --- 0.26989 0.28167 0.29288 0.29907 0.31244 Eigenvalues --- 0.32315 0.33698 0.33908 0.34036 0.34110 Eigenvalues --- 0.34249 0.34269 0.34397 0.34520 0.34787 Eigenvalues --- 0.34868 0.34987 0.35121 0.35373 0.36177 Eigenvalues --- 0.43605 0.52716 0.53241 Angle between quadratic step and forces= 79.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019487 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R2 2.05722 0.00000 0.00000 0.00001 0.00001 2.05722 R3 2.05804 0.00000 0.00000 0.00001 0.00001 2.05806 R4 2.86632 0.00000 0.00000 0.00001 0.00001 2.86632 R5 2.89797 0.00001 0.00000 0.00001 0.00001 2.89798 R6 2.86766 0.00000 0.00000 -0.00001 -0.00001 2.86765 R7 2.80526 -0.00001 0.00000 -0.00002 -0.00002 2.80525 R8 2.06258 0.00000 0.00000 0.00001 0.00001 2.06259 R9 2.06080 0.00001 0.00000 0.00002 0.00002 2.06082 R10 2.87734 0.00001 0.00000 0.00003 0.00003 2.87737 R11 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R12 2.86996 0.00000 0.00000 0.00001 0.00001 2.86997 R13 2.69495 0.00000 0.00000 0.00000 0.00000 2.69494 R14 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R15 2.06114 0.00001 0.00000 0.00002 0.00002 2.06116 R16 2.05742 0.00000 0.00000 0.00000 0.00000 2.05743 R17 2.05412 0.00001 0.00000 0.00002 0.00002 2.05414 R18 2.05664 0.00000 0.00000 0.00001 0.00001 2.05665 R19 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R20 2.45237 -0.00005 0.00000 -0.00009 -0.00009 2.45228 R21 2.69020 0.00001 0.00000 0.00003 0.00003 2.69023 R22 1.81833 0.00001 0.00000 0.00001 0.00001 1.81834 A1 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A2 1.89474 0.00000 0.00000 0.00001 0.00001 1.89475 A3 1.94331 0.00000 0.00000 0.00000 0.00000 1.94332 A4 1.88920 0.00000 0.00000 -0.00001 -0.00001 1.88918 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 1.91905 0.00000 0.00000 0.00001 0.00001 1.91906 A7 1.97739 0.00001 0.00000 0.00001 0.00001 1.97740 A8 1.95682 0.00000 0.00000 0.00000 0.00000 1.95681 A9 1.79084 0.00000 0.00000 0.00000 0.00000 1.79083 A10 1.98733 0.00000 0.00000 -0.00002 -0.00002 1.98731 A11 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A12 1.87686 0.00000 0.00000 0.00003 0.00003 1.87689 A13 1.87769 0.00000 0.00000 0.00001 0.00001 1.87770 A14 1.90653 0.00000 0.00000 -0.00001 -0.00001 1.90652 A15 2.03913 0.00000 0.00000 0.00002 0.00002 2.03915 A16 1.86375 0.00000 0.00000 -0.00002 -0.00002 1.86372 A17 1.85644 0.00000 0.00000 0.00000 0.00000 1.85643 A18 1.91187 0.00000 0.00000 0.00000 0.00000 1.91188 A19 1.92227 0.00000 0.00000 0.00001 0.00001 1.92228 A20 1.94490 0.00000 0.00000 0.00001 0.00001 1.94490 A21 1.85596 0.00000 0.00000 0.00003 0.00003 1.85599 A22 1.91168 0.00000 0.00000 0.00002 0.00002 1.91170 A23 1.87839 0.00000 0.00000 0.00000 0.00000 1.87839 A24 1.94897 -0.00001 0.00000 -0.00007 -0.00007 1.94890 A25 1.92414 0.00000 0.00000 0.00003 0.00003 1.92417 A26 1.92855 0.00000 0.00000 -0.00004 -0.00004 1.92852 A27 1.93155 0.00000 0.00000 -0.00002 -0.00002 1.93154 A28 1.89298 0.00000 0.00000 -0.00002 -0.00002 1.89296 A29 1.88119 0.00000 0.00000 0.00005 0.00005 1.88125 A30 1.90433 0.00000 0.00000 -0.00001 -0.00001 1.90432 A31 1.91101 0.00000 0.00000 -0.00004 -0.00004 1.91096 A32 1.92454 0.00000 0.00000 -0.00003 -0.00003 1.92451 A33 1.92319 0.00000 0.00000 0.00004 0.00004 1.92323 A34 1.89908 0.00000 0.00000 -0.00001 -0.00001 1.89907 A35 1.90579 0.00000 0.00000 0.00004 0.00004 1.90582 A36 1.89993 0.00000 0.00000 0.00002 0.00002 1.89995 A37 1.97732 -0.00001 0.00000 0.00001 0.00001 1.97733 A38 1.88940 0.00000 0.00000 -0.00003 -0.00003 1.88937 A39 1.77468 0.00000 0.00000 -0.00001 -0.00001 1.77468 D1 0.85415 0.00000 0.00000 -0.00019 -0.00019 0.85396 D2 3.13318 0.00000 0.00000 -0.00022 -0.00022 3.13296 D3 -1.14115 0.00000 0.00000 -0.00019 -0.00019 -1.14135 D4 -1.25178 0.00000 0.00000 -0.00019 -0.00019 -1.25197 D5 1.02725 0.00000 0.00000 -0.00021 -0.00021 1.02704 D6 3.03610 0.00000 0.00000 -0.00019 -0.00019 3.03591 D7 2.95484 0.00000 0.00000 -0.00018 -0.00018 2.95466 D8 -1.04932 0.00000 0.00000 -0.00020 -0.00020 -1.04952 D9 0.95953 0.00000 0.00000 -0.00017 -0.00017 0.95936 D10 -1.29066 0.00000 0.00000 0.00019 0.00019 -1.29047 D11 2.97565 0.00000 0.00000 0.00021 0.00021 2.97587 D12 0.79402 0.00000 0.00000 0.00021 0.00021 0.79422 D13 2.72885 0.00000 0.00000 0.00020 0.00020 2.72905 D14 0.71198 0.00000 0.00000 0.00023 0.00023 0.71221 D15 -1.46966 0.00000 0.00000 0.00022 0.00022 -1.46943 D16 0.66425 0.00000 0.00000 0.00019 0.00019 0.66444 D17 -1.35262 0.00000 0.00000 0.00021 0.00021 -1.35241 D18 2.74893 0.00000 0.00000 0.00021 0.00021 2.74914 D19 -1.16163 0.00000 0.00000 -0.00035 -0.00035 -1.16198 D20 3.03256 0.00000 0.00000 -0.00029 -0.00029 3.03227 D21 0.93479 0.00000 0.00000 -0.00031 -0.00031 0.93448 D22 1.11230 0.00000 0.00000 -0.00036 -0.00036 1.11194 D23 -0.97669 0.00000 0.00000 -0.00030 -0.00030 -0.97699 D24 -3.07446 0.00000 0.00000 -0.00032 -0.00032 -3.07478 D25 -3.11738 0.00000 0.00000 -0.00036 -0.00036 -3.11774 D26 1.07681 0.00000 0.00000 -0.00030 -0.00030 1.07652 D27 -1.02096 0.00000 0.00000 -0.00032 -0.00032 -1.02128 D28 3.11910 0.00000 0.00000 0.00013 0.00013 3.11923 D29 1.03798 0.00000 0.00000 0.00012 0.00012 1.03810 D30 -1.09800 0.00000 0.00000 0.00013 0.00013 -1.09786 D31 -0.96559 0.00000 0.00000 0.00003 0.00003 -0.96556 D32 -3.09087 0.00000 0.00000 -0.00001 -0.00001 -3.09089 D33 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D34 1.13043 0.00000 0.00000 0.00005 0.00005 1.13048 D35 -0.99485 0.00000 0.00000 0.00001 0.00001 -0.99484 D36 -3.12241 0.00000 0.00000 0.00008 0.00008 -3.12233 D37 3.13866 0.00000 0.00000 0.00002 0.00002 3.13868 D38 1.01337 0.00000 0.00000 -0.00002 -0.00002 1.01335 D39 -1.11418 0.00000 0.00000 0.00005 0.00005 -1.11414 D40 1.08356 0.00000 0.00000 0.00004 0.00004 1.08360 D41 -1.00873 0.00000 0.00000 0.00006 0.00006 -1.00867 D42 -3.12007 0.00000 0.00000 0.00012 0.00012 -3.11995 D43 -1.04785 0.00000 0.00000 0.00001 0.00001 -1.04784 D44 -3.14015 0.00000 0.00000 0.00003 0.00003 -3.14011 D45 1.03170 0.00000 0.00000 0.00008 0.00008 1.03179 D46 -3.12685 0.00000 0.00000 0.00004 0.00004 -3.12681 D47 1.06404 0.00000 0.00000 0.00006 0.00006 1.06410 D48 -1.04729 0.00000 0.00000 0.00011 0.00011 -1.04718 D49 -2.92053 0.00000 0.00000 0.00007 0.00007 -2.92046 D50 -0.86094 0.00000 0.00000 0.00010 0.00010 -0.86084 D51 1.23769 0.00000 0.00000 0.00009 0.00009 1.23778 D52 -1.91969 0.00000 0.00000 -0.00048 -0.00048 -1.92017 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-7.526796D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5335 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5175 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4845 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5226 -DE/DX = 0.0 ! ! R11 R(9,10) 1.093 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5187 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4261 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0907 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.087 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0899 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8925 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5604 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3437 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2431 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7794 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9537 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.2958 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1174 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.6075 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.8659 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4305 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.5362 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5835 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.236 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.8335 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7849 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.3661 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5423 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1381 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.4343 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.3385 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5311 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6236 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6677 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2452 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4978 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6698 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.4596 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7845 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.1102 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4926 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.2682 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1908 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8094 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1935 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8579 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.292 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.2548 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.6818 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.9393 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.518 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.3833 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -71.7217 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.8571 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.9557 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 169.2997 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.1215 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.9771 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -73.9495 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 170.4924 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 45.4939 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 156.3516 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 40.7934 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -84.205 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 38.0587 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -77.4994 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 157.5021 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.5565 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.7529 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.5596 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 63.7302 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.9603 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -176.1536 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -178.6127 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 61.6968 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -58.4965 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 178.7113 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 59.4719 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -62.9105 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.3242 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.0941 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 61.0062 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.7689 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.0009 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.9007 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.8317 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.0619 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.8379 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.0835 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.7962 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.7669 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -60.0374 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.9171 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.1122 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -179.1551 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 60.9652 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.0055 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -167.3341 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -49.328 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 70.9146 -DE/DX = 0.0 ! ! 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FEEDS THE STARS? -- LUCRETIUS Job cpu time: 4 days 21 hours 52 minutes 46.6 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 08:23:21 2017.