Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182096/Gau-43170.inp" -scrdir="/scratch/8182096/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 43180. 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 24-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-avtz-r26.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 -2.45027 0.21737 1.71575 6 -2.19712 -0.71029 1.19338 1 -1.8295 -1.42874 1.93497 1 -3.10756 -1.12131 0.74253 6 -1.13267 -0.46714 0.11703 6 0.12387 0.17091 0.74774 1 0.55545 -0.52072 1.4807 1 -0.19608 1.05932 1.30269 6 1.22408 0.60825 -0.21937 1 0.79329 0.96618 -1.15855 6 2.17986 1.63956 0.36739 1 2.62522 1.27313 1.29789 1 1.63281 2.56458 0.5792 1 2.98339 1.8685 -0.3404 6 -0.84334 -1.75722 -0.6614 1 -0.37237 -2.49006 0.00209 1 -0.16816 -1.58015 -1.50235 1 -1.77557 -2.18361 -1.04669 8 -1.65524 0.39546 -0.93056 8 -1.96121 1.70987 -0.36615 1 -2.91142 1.7639 -0.57091 8 2.01207 -0.55883 -0.69826 8 2.61596 -1.20811 0.28178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.096 estimate D2E/DX2 ! ! R4 R(2,5) 1.5332 estimate D2E/DX2 ! ! R5 R(5,6) 1.544 estimate D2E/DX2 ! ! R6 R(5,15) 1.5343 estimate D2E/DX2 ! ! R7 R(5,19) 1.4542 estimate D2E/DX2 ! ! R8 R(6,7) 1.0963 estimate D2E/DX2 ! ! R9 R(6,8) 1.0953 estimate D2E/DX2 ! ! R10 R(6,9) 1.5287 estimate D2E/DX2 ! ! R11 R(9,10) 1.0935 estimate D2E/DX2 ! ! R12 R(9,11) 1.5236 estimate D2E/DX2 ! ! R13 R(9,22) 1.4874 estimate D2E/DX2 ! ! R14 R(11,12) 1.0947 estimate D2E/DX2 ! ! R15 R(11,13) 1.0953 estimate D2E/DX2 ! ! R16 R(11,14) 1.095 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0929 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,20) 1.4628 estimate D2E/DX2 ! ! R21 R(20,21) 0.9735 estimate D2E/DX2 ! ! R22 R(22,23) 1.3216 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0768 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7911 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.1794 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1279 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.249 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3295 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1072 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.7178 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.5072 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.6575 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9751 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.5981 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.4386 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.725 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.4563 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7364 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.6699 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.3808 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.6989 estimate D2E/DX2 ! ! A20 A(6,9,11) 113.6714 estimate D2E/DX2 ! ! A21 A(6,9,22) 111.13 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.8749 estimate D2E/DX2 ! ! A23 A(10,9,22) 100.8953 estimate D2E/DX2 ! ! A24 A(11,9,22) 108.8303 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.8525 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.4382 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.6661 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.7532 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7152 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3562 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6591 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7572 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.2034 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.996 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5855 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.5578 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.282 estimate D2E/DX2 ! ! A38 A(19,20,21) 99.9547 estimate D2E/DX2 ! ! A39 A(9,22,23) 112.8794 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.6594 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.8051 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.0307 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.1835 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.3519 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.1264 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.4535 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.0111 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.7634 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 62.382 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -53.3012 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -173.9214 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -62.4848 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -178.1679 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 61.2118 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -175.612 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 68.7048 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -51.9154 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.451 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.8255 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.0278 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.0877 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.6359 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.5665 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.1634 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 56.4398 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.3578 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 63.8766 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -57.8915 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -178.5854 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 34.0781 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 159.6375 estimate D2E/DX2 ! ! D33 D(5,6,9,22) -77.1848 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 158.1699 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -76.2707 estimate D2E/DX2 ! ! D36 D(7,6,9,22) 46.9071 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -86.7254 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 38.834 estimate D2E/DX2 ! ! D39 D(8,6,9,22) 162.0117 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 55.5947 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -64.3554 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 176.3014 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -178.9395 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 61.1104 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -58.2328 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -68.832 estimate D2E/DX2 ! ! D47 D(22,9,11,13) 171.2179 estimate D2E/DX2 ! ! D48 D(22,9,11,14) 51.8747 estimate D2E/DX2 ! ! D49 D(6,9,22,23) -60.6697 estimate D2E/DX2 ! ! D50 D(10,9,22,23) -178.0748 estimate D2E/DX2 ! ! D51 D(11,9,22,23) 65.2438 estimate D2E/DX2 ! ! D52 D(5,19,20,21) -120.9488 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 -2.450268 0.217368 1.715748 2 6 0 -2.197116 -0.710285 1.193383 3 1 0 -1.829502 -1.428740 1.934973 4 1 0 -3.107563 -1.121311 0.742525 5 6 0 -1.132670 -0.467142 0.117028 6 6 0 0.123866 0.170907 0.747737 7 1 0 0.555452 -0.520719 1.480697 8 1 0 -0.196084 1.059316 1.302692 9 6 0 1.224077 0.608252 -0.219365 10 1 0 0.793288 0.966184 -1.158546 11 6 0 2.179864 1.639563 0.367392 12 1 0 2.625216 1.273129 1.297889 13 1 0 1.632811 2.564575 0.579197 14 1 0 2.983394 1.868495 -0.340398 15 6 0 -0.843336 -1.757216 -0.661401 16 1 0 -0.372369 -2.490059 0.002086 17 1 0 -0.168157 -1.580147 -1.502349 18 1 0 -1.775571 -2.183608 -1.046692 19 8 0 -1.655243 0.395460 -0.930560 20 8 0 -1.961210 1.709874 -0.366150 21 1 0 -2.911420 1.763904 -0.570909 22 8 0 2.012075 -0.558833 -0.698260 23 8 0 2.615961 -1.208109 0.281775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094299 0.000000 3 H 1.772874 1.096026 0.000000 4 H 1.780804 1.095960 1.774791 0.000000 5 C 2.181863 1.533201 2.171444 2.172415 0.000000 6 C 2.750522 2.522312 2.789990 3.480228 1.543950 7 H 3.103929 2.774007 2.592079 3.784612 2.170765 8 H 2.441483 2.673493 3.042738 3.680439 2.147805 9 C 4.171123 3.929244 4.256155 4.762324 2.612257 10 H 4.398062 4.157479 4.710048 4.815428 2.718607 11 C 5.027805 5.036070 5.286474 5.976624 3.933671 12 H 5.200940 5.215337 5.248856 6.237510 4.306354 13 H 4.844859 5.076443 5.456400 6.006961 4.129503 14 H 6.039755 5.986675 6.262032 6.871057 4.754621 15 C 3.483109 2.523689 2.796708 2.738997 1.534261 16 H 3.818961 2.813625 2.643045 3.146904 2.164131 17 H 4.335348 3.484294 3.820756 3.726942 2.188937 18 H 3.721690 2.714096 3.076209 2.470622 2.171134 19 O 2.768886 2.455083 3.401375 2.684966 1.454168 20 O 2.607883 2.888765 3.894023 3.249445 2.378936 21 H 2.798792 3.121629 4.200353 3.176169 2.935094 22 O 5.132487 4.617200 4.737971 5.348171 3.250004 23 O 5.454809 4.923877 4.748040 5.742695 3.824710 6 7 8 9 10 6 C 0.000000 7 H 1.096286 0.000000 8 H 1.095269 1.758693 0.000000 9 C 1.528732 2.147521 2.130017 0.000000 10 H 2.171291 3.038593 2.654284 1.093506 0.000000 11 C 2.555140 2.923180 2.618511 1.523619 2.168990 12 H 2.788245 2.745038 2.829394 2.169634 3.079651 13 H 2.834602 3.390051 2.476713 2.152200 2.505874 14 H 3.498963 3.862594 3.669277 2.167500 2.506012 15 C 2.576588 2.841499 3.494202 3.172543 3.215991 16 H 2.807665 2.631624 3.784272 3.492451 3.827720 17 H 2.866070 3.247239 3.851727 2.893692 2.743425 18 H 3.517325 3.819236 4.304758 4.180531 4.066047 19 O 2.456081 3.397163 2.749048 2.973476 2.524482 20 O 2.820763 3.836662 2.514742 3.373599 2.961119 21 H 3.672796 4.631176 3.373407 4.308300 3.834910 22 O 2.487722 2.621270 3.390897 1.487403 2.005737 23 O 2.886060 2.481051 3.753809 2.342573 3.181857 11 12 13 14 15 11 C 0.000000 12 H 1.094731 0.000000 13 H 1.095343 1.780230 0.000000 14 H 1.095005 1.779533 1.776023 0.000000 15 C 4.662216 5.005263 5.133056 5.281353 0.000000 16 H 4.868380 4.982590 5.468375 5.511391 1.095027 17 H 4.401780 4.877033 4.975444 4.814098 1.092892 18 H 5.679942 6.067373 6.066780 6.290162 1.095135 19 O 4.235625 4.904958 4.218498 4.902558 2.316388 20 O 4.206129 4.898477 3.813290 4.947215 3.654795 21 H 5.178517 5.864094 4.755403 5.900246 4.084537 22 O 2.448819 2.777884 3.395794 2.638834 3.096910 23 O 2.882143 2.681253 3.910011 3.160316 3.627373 16 17 18 19 20 16 H 0.000000 17 H 1.770019 0.000000 18 H 1.778433 1.776392 0.000000 19 O 3.292691 2.537989 2.584484 0.000000 20 O 4.505491 3.915383 3.956868 1.462826 0.000000 21 H 4.987114 4.424449 4.135139 1.892080 0.973522 22 O 3.147331 2.538317 4.136129 3.796559 4.587409 23 O 3.263700 3.327585 4.690626 4.720633 5.466711 21 22 23 21 H 0.000000 22 O 5.445377 0.000000 23 O 6.333393 1.321630 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 -2.450268 0.217368 1.715748 2 6 0 -2.197116 -0.710285 1.193383 3 1 0 -1.829502 -1.428740 1.934973 4 1 0 -3.107563 -1.121311 0.742525 5 6 0 -1.132670 -0.467142 0.117028 6 6 0 0.123866 0.170907 0.747737 7 1 0 0.555452 -0.520719 1.480697 8 1 0 -0.196084 1.059316 1.302692 9 6 0 1.224077 0.608252 -0.219365 10 1 0 0.793288 0.966184 -1.158546 11 6 0 2.179864 1.639563 0.367392 12 1 0 2.625216 1.273129 1.297889 13 1 0 1.632811 2.564575 0.579197 14 1 0 2.983394 1.868495 -0.340398 15 6 0 -0.843336 -1.757216 -0.661401 16 1 0 -0.372369 -2.490059 0.002086 17 1 0 -0.168157 -1.580147 -1.502349 18 1 0 -1.775571 -2.183608 -1.046692 19 8 0 -1.655243 0.395460 -0.930560 20 8 0 -1.961210 1.709874 -0.366150 21 1 0 -2.911420 1.763904 -0.570909 22 8 0 2.012075 -0.558833 -0.698260 23 8 0 2.615961 -1.208109 0.281775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8847674 0.8975977 0.7412764 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 602.9912499198 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 = 602.9753701184 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.48D-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) = -537.184275463 A.U. after 20 cycles NFock= 20 Conv=0.38D-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 -- -19.36556 -19.31909 -19.31740 -19.31662 -10.36216 Alpha occ. eigenvalues -- -10.35611 -10.29572 -10.28810 -10.28491 -10.28314 Alpha occ. eigenvalues -- -1.28582 -1.22221 -1.02819 -0.98063 -0.89462 Alpha occ. eigenvalues -- -0.86005 -0.79855 -0.79754 -0.69944 -0.66423 Alpha occ. eigenvalues -- -0.62264 -0.60788 -0.59140 -0.58093 -0.56509 Alpha occ. eigenvalues -- -0.55405 -0.53461 -0.50976 -0.49656 -0.48822 Alpha occ. eigenvalues -- -0.48027 -0.47590 -0.46730 -0.46190 -0.44178 Alpha occ. eigenvalues -- -0.43473 -0.42414 -0.39869 -0.36491 -0.36266 Alpha occ. eigenvalues -- -0.35578 Alpha virt. eigenvalues -- 0.02583 0.03505 0.03816 0.03914 0.05267 Alpha virt. eigenvalues -- 0.05396 0.05581 0.05935 0.06433 0.07437 Alpha virt. eigenvalues -- 0.07899 0.07916 0.08333 0.08591 0.10381 Alpha virt. eigenvalues -- 0.10940 0.11068 0.11641 0.12276 0.12529 Alpha virt. eigenvalues -- 0.12801 0.13185 0.13694 0.13768 0.13860 Alpha virt. eigenvalues -- 0.14333 0.14668 0.15059 0.15545 0.16123 Alpha virt. eigenvalues -- 0.16727 0.17152 0.17394 0.17794 0.18470 Alpha virt. eigenvalues -- 0.18643 0.19191 0.19790 0.19954 0.20782 Alpha virt. eigenvalues -- 0.21178 0.21424 0.22302 0.22848 0.23183 Alpha virt. eigenvalues -- 0.23571 0.23808 0.24558 0.24891 0.25509 Alpha virt. eigenvalues -- 0.25618 0.25788 0.26575 0.27163 0.27752 Alpha virt. eigenvalues -- 0.28167 0.28501 0.28571 0.29131 0.29258 Alpha virt. eigenvalues -- 0.29900 0.30393 0.30787 0.31800 0.32101 Alpha virt. eigenvalues -- 0.32691 0.33009 0.33296 0.34231 0.34517 Alpha virt. eigenvalues -- 0.35021 0.35357 0.35896 0.36199 0.36458 Alpha virt. eigenvalues -- 0.36539 0.37198 0.37989 0.38093 0.38504 Alpha virt. eigenvalues -- 0.38913 0.39406 0.39903 0.40073 0.40501 Alpha virt. eigenvalues -- 0.40831 0.41461 0.41547 0.42111 0.42453 Alpha virt. eigenvalues -- 0.42642 0.43170 0.44224 0.44433 0.44724 Alpha virt. eigenvalues -- 0.45468 0.45905 0.46215 0.46774 0.47148 Alpha virt. eigenvalues -- 0.47484 0.48250 0.48639 0.48997 0.49316 Alpha virt. eigenvalues -- 0.49920 0.50272 0.50354 0.50922 0.51016 Alpha virt. eigenvalues -- 0.51291 0.51940 0.52408 0.52960 0.53167 Alpha virt. eigenvalues -- 0.54395 0.55042 0.55328 0.55869 0.56472 Alpha virt. eigenvalues -- 0.57005 0.57032 0.57525 0.57731 0.58682 Alpha virt. eigenvalues -- 0.59577 0.60087 0.61056 0.61308 0.61869 Alpha virt. eigenvalues -- 0.62339 0.62895 0.63141 0.63823 0.64391 Alpha virt. eigenvalues -- 0.65040 0.65259 0.66426 0.67245 0.67587 Alpha virt. eigenvalues -- 0.68258 0.69395 0.70091 0.70999 0.71467 Alpha virt. eigenvalues -- 0.72597 0.73073 0.73233 0.74295 0.75001 Alpha virt. eigenvalues -- 0.75489 0.75955 0.76308 0.76846 0.77245 Alpha virt. eigenvalues -- 0.78126 0.79115 0.79250 0.79774 0.80516 Alpha virt. eigenvalues -- 0.80665 0.80997 0.81470 0.82728 0.82878 Alpha virt. eigenvalues -- 0.83272 0.83679 0.84465 0.85273 0.85848 Alpha virt. eigenvalues -- 0.86140 0.86835 0.87542 0.87979 0.88389 Alpha virt. eigenvalues -- 0.89231 0.89940 0.90064 0.90452 0.90831 Alpha virt. eigenvalues -- 0.91905 0.92426 0.92732 0.93213 0.93705 Alpha virt. eigenvalues -- 0.95014 0.95208 0.95496 0.96128 0.96521 Alpha virt. eigenvalues -- 0.96741 0.97993 0.98286 0.98816 0.99440 Alpha virt. eigenvalues -- 0.99833 1.00312 1.00985 1.01500 1.02058 Alpha virt. eigenvalues -- 1.02657 1.02927 1.04359 1.04863 1.05029 Alpha virt. eigenvalues -- 1.05789 1.06691 1.06886 1.07187 1.07868 Alpha virt. eigenvalues -- 1.08089 1.09091 1.09900 1.10377 1.11188 Alpha virt. eigenvalues -- 1.11650 1.11991 1.12353 1.13306 1.14476 Alpha virt. eigenvalues -- 1.15027 1.15616 1.16362 1.16942 1.17569 Alpha virt. eigenvalues -- 1.18214 1.18821 1.19695 1.20239 1.20704 Alpha virt. eigenvalues -- 1.21058 1.22059 1.22350 1.23240 1.23628 Alpha virt. eigenvalues -- 1.24623 1.24967 1.25657 1.26802 1.27176 Alpha virt. eigenvalues -- 1.28245 1.28709 1.29423 1.31156 1.31450 Alpha virt. eigenvalues -- 1.31595 1.32315 1.33098 1.33314 1.34868 Alpha virt. eigenvalues -- 1.35405 1.36062 1.37017 1.37662 1.38660 Alpha virt. eigenvalues -- 1.39125 1.39442 1.40433 1.41577 1.42206 Alpha virt. eigenvalues -- 1.42594 1.44134 1.44524 1.45254 1.45641 Alpha virt. eigenvalues -- 1.46118 1.47180 1.47934 1.48712 1.49738 Alpha virt. eigenvalues -- 1.50225 1.50770 1.51411 1.51718 1.53185 Alpha virt. eigenvalues -- 1.53688 1.53750 1.54996 1.55421 1.56185 Alpha virt. eigenvalues -- 1.57027 1.57437 1.57642 1.58099 1.58310 Alpha virt. eigenvalues -- 1.58496 1.59739 1.60237 1.60606 1.61864 Alpha virt. eigenvalues -- 1.62463 1.63364 1.63866 1.64039 1.64379 Alpha virt. eigenvalues -- 1.65628 1.66463 1.66675 1.67888 1.67946 Alpha virt. eigenvalues -- 1.68818 1.70027 1.70278 1.71073 1.71644 Alpha virt. eigenvalues -- 1.72182 1.72514 1.74235 1.75353 1.75949 Alpha virt. eigenvalues -- 1.76063 1.76565 1.76810 1.78345 1.78785 Alpha virt. eigenvalues -- 1.79540 1.79994 1.80720 1.81233 1.82149 Alpha virt. eigenvalues -- 1.82486 1.84393 1.84649 1.85094 1.85913 Alpha virt. eigenvalues -- 1.86848 1.87669 1.88296 1.89595 1.90528 Alpha virt. eigenvalues -- 1.90971 1.92131 1.92599 1.93830 1.93976 Alpha virt. eigenvalues -- 1.95224 1.95544 1.96185 1.96617 1.98250 Alpha virt. eigenvalues -- 1.98787 1.99442 2.00167 2.00905 2.01937 Alpha virt. eigenvalues -- 2.02771 2.03956 2.04942 2.05329 2.06898 Alpha virt. eigenvalues -- 2.07702 2.08436 2.10054 2.10119 2.11649 Alpha virt. eigenvalues -- 2.12377 2.12754 2.13045 2.13665 2.14827 Alpha virt. eigenvalues -- 2.15772 2.16927 2.17690 2.18463 2.19051 Alpha virt. eigenvalues -- 2.20042 2.21521 2.22502 2.22726 2.24342 Alpha virt. eigenvalues -- 2.24881 2.25054 2.25882 2.27371 2.28995 Alpha virt. eigenvalues -- 2.29685 2.30943 2.32115 2.33118 2.33397 Alpha virt. eigenvalues -- 2.33979 2.34505 2.35061 2.36837 2.37791 Alpha virt. eigenvalues -- 2.38375 2.39143 2.40049 2.40359 2.43870 Alpha virt. eigenvalues -- 2.45870 2.46346 2.47831 2.48299 2.48783 Alpha virt. eigenvalues -- 2.51013 2.52403 2.53118 2.54419 2.55979 Alpha virt. eigenvalues -- 2.57688 2.59333 2.60622 2.61202 2.62750 Alpha virt. eigenvalues -- 2.65418 2.66940 2.68679 2.69340 2.70338 Alpha virt. eigenvalues -- 2.72777 2.73749 2.75644 2.76891 2.78105 Alpha virt. eigenvalues -- 2.80077 2.82856 2.84390 2.85086 2.85789 Alpha virt. eigenvalues -- 2.87475 2.89243 2.91289 2.93186 2.95916 Alpha virt. eigenvalues -- 2.96932 2.99520 3.01317 3.02507 3.04620 Alpha virt. eigenvalues -- 3.07525 3.08032 3.08779 3.10659 3.12790 Alpha virt. eigenvalues -- 3.15309 3.18301 3.19267 3.20526 3.22651 Alpha virt. eigenvalues -- 3.23907 3.26401 3.28908 3.29044 3.30494 Alpha virt. eigenvalues -- 3.32529 3.34120 3.35394 3.36031 3.38077 Alpha virt. eigenvalues -- 3.38948 3.40948 3.42507 3.43593 3.44605 Alpha virt. eigenvalues -- 3.45481 3.45961 3.46894 3.47820 3.49182 Alpha virt. eigenvalues -- 3.49632 3.50907 3.52164 3.52455 3.54679 Alpha virt. eigenvalues -- 3.55155 3.56150 3.57004 3.59316 3.59599 Alpha virt. eigenvalues -- 3.60729 3.62272 3.63236 3.63389 3.65053 Alpha virt. eigenvalues -- 3.66297 3.66703 3.67958 3.69021 3.69263 Alpha virt. eigenvalues -- 3.71323 3.72418 3.73000 3.73592 3.74491 Alpha virt. eigenvalues -- 3.76124 3.77112 3.77404 3.78373 3.79501 Alpha virt. eigenvalues -- 3.80157 3.82362 3.83124 3.84330 3.85247 Alpha virt. eigenvalues -- 3.87181 3.88201 3.88685 3.90393 3.91729 Alpha virt. eigenvalues -- 3.92428 3.93438 3.93792 3.95128 3.95788 Alpha virt. eigenvalues -- 3.97669 3.99033 4.00450 4.01573 4.01979 Alpha virt. eigenvalues -- 4.02791 4.03990 4.05176 4.06001 4.06421 Alpha virt. eigenvalues -- 4.06754 4.07860 4.09914 4.10014 4.10500 Alpha virt. eigenvalues -- 4.12666 4.14594 4.15648 4.17521 4.18300 Alpha virt. eigenvalues -- 4.19548 4.19869 4.22121 4.22838 4.24507 Alpha virt. eigenvalues -- 4.25709 4.26348 4.28726 4.29267 4.31745 Alpha virt. eigenvalues -- 4.33415 4.33784 4.34849 4.36460 4.39502 Alpha virt. eigenvalues -- 4.39788 4.40667 4.42391 4.43489 4.44422 Alpha virt. eigenvalues -- 4.46414 4.47900 4.48427 4.48822 4.50544 Alpha virt. eigenvalues -- 4.52079 4.53319 4.55158 4.56579 4.57423 Alpha virt. eigenvalues -- 4.59275 4.60020 4.60556 4.60896 4.62588 Alpha virt. eigenvalues -- 4.63280 4.65078 4.65818 4.67240 4.68334 Alpha virt. eigenvalues -- 4.70102 4.71142 4.71978 4.73857 4.75182 Alpha virt. eigenvalues -- 4.76336 4.77153 4.78796 4.80139 4.81537 Alpha virt. eigenvalues -- 4.84210 4.85431 4.87075 4.88053 4.89923 Alpha virt. eigenvalues -- 4.92547 4.93949 4.94234 4.96181 4.98458 Alpha virt. eigenvalues -- 5.00463 5.01670 5.02075 5.04609 5.05464 Alpha virt. eigenvalues -- 5.06479 5.07157 5.09140 5.10322 5.11078 Alpha virt. eigenvalues -- 5.11192 5.13479 5.14428 5.16065 5.17476 Alpha virt. eigenvalues -- 5.18415 5.18760 5.20901 5.21901 5.23942 Alpha virt. eigenvalues -- 5.25064 5.26165 5.27325 5.27750 5.30564 Alpha virt. eigenvalues -- 5.31390 5.35027 5.36062 5.36450 5.37857 Alpha virt. eigenvalues -- 5.40000 5.41515 5.43592 5.45681 5.47935 Alpha virt. eigenvalues -- 5.50086 5.50964 5.52031 5.54022 5.56193 Alpha virt. eigenvalues -- 5.58806 5.60083 5.61405 5.65212 5.67230 Alpha virt. eigenvalues -- 5.70016 5.70917 5.75535 5.80166 5.82085 Alpha virt. eigenvalues -- 5.83537 5.86443 5.87384 5.89525 5.90483 Alpha virt. eigenvalues -- 5.91523 5.93131 5.95360 5.97623 6.00433 Alpha virt. eigenvalues -- 6.02582 6.04398 6.05985 6.08199 6.11695 Alpha virt. eigenvalues -- 6.12924 6.21504 6.24147 6.28856 6.31349 Alpha virt. eigenvalues -- 6.31847 6.34321 6.38368 6.38659 6.42693 Alpha virt. eigenvalues -- 6.46462 6.50756 6.52882 6.54173 6.55118 Alpha virt. eigenvalues -- 6.58676 6.60205 6.62869 6.64392 6.65873 Alpha virt. eigenvalues -- 6.68954 6.69879 6.72983 6.74331 6.74893 Alpha virt. eigenvalues -- 6.78502 6.80785 6.81347 6.83743 6.85143 Alpha virt. eigenvalues -- 6.88407 6.90907 6.93173 6.95952 6.98683 Alpha virt. eigenvalues -- 7.00081 7.01129 7.03988 7.10513 7.13259 Alpha virt. eigenvalues -- 7.14701 7.15675 7.20506 7.21634 7.27202 Alpha virt. eigenvalues -- 7.28670 7.35393 7.39451 7.46249 7.53848 Alpha virt. eigenvalues -- 7.57747 7.73455 7.78425 7.89324 7.94313 Alpha virt. eigenvalues -- 8.15404 8.29388 8.37450 13.35966 15.31472 Alpha virt. eigenvalues -- 15.46437 15.81123 17.28187 17.64816 17.89141 Alpha virt. eigenvalues -- 18.13970 18.49478 19.56843 Beta occ. eigenvalues -- -19.35659 -19.31739 -19.31662 -19.30231 -10.36217 Beta occ. eigenvalues -- -10.35644 -10.29553 -10.28788 -10.28490 -10.28312 Beta occ. eigenvalues -- -1.25695 -1.22219 -1.02799 -0.95367 -0.88872 Beta occ. eigenvalues -- -0.85029 -0.79785 -0.79716 -0.69192 -0.66242 Beta occ. eigenvalues -- -0.62137 -0.60150 -0.57856 -0.56190 -0.55837 Beta occ. eigenvalues -- -0.53508 -0.53118 -0.49914 -0.49289 -0.48398 Beta occ. eigenvalues -- -0.47571 -0.46981 -0.46637 -0.45376 -0.43731 Beta occ. eigenvalues -- -0.42993 -0.41632 -0.39774 -0.35775 -0.34508 Beta virt. eigenvalues -- -0.03075 0.02585 0.03524 0.03824 0.03934 Beta virt. eigenvalues -- 0.05281 0.05408 0.05614 0.05966 0.06442 Beta virt. eigenvalues -- 0.07438 0.07906 0.07957 0.08349 0.08600 Beta virt. eigenvalues -- 0.10387 0.10967 0.11114 0.11769 0.12333 Beta virt. eigenvalues -- 0.12561 0.12822 0.13222 0.13726 0.13792 Beta virt. eigenvalues -- 0.13916 0.14337 0.14676 0.15102 0.15636 Beta virt. eigenvalues -- 0.16295 0.16929 0.17207 0.17452 0.17828 Beta virt. eigenvalues -- 0.18527 0.18689 0.19358 0.19820 0.20027 Beta virt. eigenvalues -- 0.20819 0.21166 0.21435 0.22450 0.22879 Beta virt. eigenvalues -- 0.23569 0.23855 0.23961 0.24600 0.24967 Beta virt. eigenvalues -- 0.25552 0.25637 0.25973 0.26785 0.27212 Beta virt. eigenvalues -- 0.27836 0.28242 0.28621 0.28662 0.29201 Beta virt. eigenvalues -- 0.29298 0.30205 0.30435 0.30856 0.31851 Beta virt. eigenvalues -- 0.32104 0.32725 0.33027 0.33342 0.34266 Beta virt. eigenvalues -- 0.34537 0.35031 0.35402 0.35928 0.36226 Beta virt. eigenvalues -- 0.36460 0.36548 0.37194 0.38013 0.38096 Beta virt. eigenvalues -- 0.38542 0.38924 0.39442 0.39927 0.40111 Beta virt. eigenvalues -- 0.40516 0.40844 0.41532 0.41554 0.42140 Beta virt. eigenvalues -- 0.42482 0.42650 0.43203 0.44302 0.44474 Beta virt. eigenvalues -- 0.44785 0.45478 0.45925 0.46227 0.46780 Beta virt. eigenvalues -- 0.47165 0.47506 0.48272 0.48634 0.49023 Beta virt. eigenvalues -- 0.49324 0.49942 0.50288 0.50398 0.50935 Beta virt. eigenvalues -- 0.51051 0.51304 0.51956 0.52434 0.52990 Beta virt. eigenvalues -- 0.53201 0.54409 0.55046 0.55337 0.55903 Beta virt. eigenvalues -- 0.56526 0.57049 0.57141 0.57571 0.57778 Beta virt. eigenvalues -- 0.58723 0.59647 0.60105 0.61089 0.61309 Beta virt. eigenvalues -- 0.61885 0.62342 0.62947 0.63171 0.63837 Beta virt. eigenvalues -- 0.64425 0.65075 0.65345 0.66512 0.67278 Beta virt. eigenvalues -- 0.67655 0.68338 0.69459 0.70195 0.71020 Beta virt. eigenvalues -- 0.71585 0.72625 0.73125 0.73256 0.74345 Beta virt. eigenvalues -- 0.75049 0.75523 0.76170 0.76373 0.76870 Beta virt. eigenvalues -- 0.77272 0.78197 0.79159 0.79374 0.79834 Beta virt. eigenvalues -- 0.80572 0.80855 0.81057 0.81491 0.82804 Beta virt. eigenvalues -- 0.82953 0.83286 0.83896 0.84519 0.85370 Beta virt. eigenvalues -- 0.85898 0.86155 0.86874 0.87566 0.88162 Beta virt. eigenvalues -- 0.88451 0.89350 0.90018 0.90162 0.90478 Beta virt. eigenvalues -- 0.90895 0.91988 0.92508 0.92789 0.93271 Beta virt. eigenvalues -- 0.93728 0.95070 0.95280 0.95526 0.96302 Beta virt. eigenvalues -- 0.96592 0.96824 0.98040 0.98378 0.98880 Beta virt. eigenvalues -- 0.99562 0.99934 1.00440 1.01048 1.01630 Beta virt. eigenvalues -- 1.02128 1.02732 1.02944 1.04403 1.04865 Beta virt. eigenvalues -- 1.05051 1.05873 1.06815 1.06908 1.07258 Beta virt. eigenvalues -- 1.07950 1.08104 1.09146 1.09970 1.10431 Beta virt. eigenvalues -- 1.11202 1.11716 1.12049 1.12405 1.13345 Beta virt. eigenvalues -- 1.14507 1.15055 1.15640 1.16431 1.16984 Beta virt. eigenvalues -- 1.17662 1.18296 1.18873 1.19708 1.20244 Beta virt. eigenvalues -- 1.20742 1.21085 1.22086 1.22374 1.23268 Beta virt. eigenvalues -- 1.23711 1.24635 1.25006 1.25676 1.26871 Beta virt. eigenvalues -- 1.27237 1.28305 1.28755 1.29455 1.31221 Beta virt. eigenvalues -- 1.31519 1.31678 1.32366 1.33142 1.33391 Beta virt. eigenvalues -- 1.34898 1.35431 1.36147 1.37067 1.37716 Beta virt. eigenvalues -- 1.38775 1.39262 1.39467 1.40461 1.41632 Beta virt. eigenvalues -- 1.42382 1.42642 1.44167 1.44584 1.45316 Beta virt. eigenvalues -- 1.45803 1.46156 1.47245 1.47993 1.48845 Beta virt. eigenvalues -- 1.49783 1.50370 1.50817 1.51489 1.51863 Beta virt. eigenvalues -- 1.53209 1.53735 1.53792 1.55087 1.55462 Beta virt. eigenvalues -- 1.56306 1.57040 1.57481 1.57665 1.58163 Beta virt. eigenvalues -- 1.58389 1.58620 1.59822 1.60266 1.60644 Beta virt. eigenvalues -- 1.61877 1.62488 1.63411 1.63905 1.64105 Beta virt. eigenvalues -- 1.64407 1.65666 1.66490 1.66763 1.67986 Beta virt. eigenvalues -- 1.68036 1.68878 1.70114 1.70330 1.71121 Beta virt. eigenvalues -- 1.71711 1.72243 1.72609 1.74379 1.75412 Beta virt. eigenvalues -- 1.76013 1.76127 1.76620 1.76905 1.78423 Beta virt. eigenvalues -- 1.78851 1.79566 1.80105 1.80777 1.81298 Beta virt. eigenvalues -- 1.82237 1.82555 1.84561 1.84702 1.85141 Beta virt. eigenvalues -- 1.86036 1.86950 1.87958 1.88410 1.89723 Beta virt. eigenvalues -- 1.90578 1.91022 1.92313 1.92706 1.93904 Beta virt. eigenvalues -- 1.94051 1.95320 1.95619 1.96276 1.96704 Beta virt. eigenvalues -- 1.98324 1.99029 1.99504 2.00284 2.01126 Beta virt. eigenvalues -- 2.02018 2.02952 2.04085 2.05049 2.05463 Beta virt. eigenvalues -- 2.07120 2.07819 2.08481 2.10107 2.10319 Beta virt. eigenvalues -- 2.11790 2.12560 2.13014 2.13262 2.13784 Beta virt. eigenvalues -- 2.15021 2.16241 2.17330 2.17890 2.18958 Beta virt. eigenvalues -- 2.19294 2.20217 2.21838 2.22754 2.22997 Beta virt. eigenvalues -- 2.24586 2.25160 2.25203 2.26052 2.27883 Beta virt. eigenvalues -- 2.29172 2.30147 2.31188 2.32542 2.33381 Beta virt. eigenvalues -- 2.33542 2.34224 2.35115 2.35154 2.37045 Beta virt. eigenvalues -- 2.38211 2.38906 2.39268 2.40346 2.40688 Beta virt. eigenvalues -- 2.44134 2.46031 2.46542 2.47913 2.48497 Beta virt. eigenvalues -- 2.48868 2.51258 2.52722 2.53298 2.54676 Beta virt. eigenvalues -- 2.56106 2.57963 2.59475 2.60867 2.61667 Beta virt. eigenvalues -- 2.62953 2.65593 2.67261 2.69017 2.69602 Beta virt. eigenvalues -- 2.70560 2.73053 2.73853 2.75958 2.77164 Beta virt. eigenvalues -- 2.78206 2.80168 2.83207 2.84745 2.85215 Beta virt. eigenvalues -- 2.85917 2.87612 2.89349 2.91362 2.93403 Beta virt. eigenvalues -- 2.96136 2.97390 2.99656 3.01657 3.02820 Beta virt. eigenvalues -- 3.04718 3.07689 3.08339 3.09070 3.11010 Beta virt. eigenvalues -- 3.12965 3.15425 3.18347 3.19423 3.20604 Beta virt. eigenvalues -- 3.22747 3.24408 3.26457 3.29036 3.29378 Beta virt. eigenvalues -- 3.30816 3.32836 3.34224 3.35616 3.36245 Beta virt. eigenvalues -- 3.38287 3.39057 3.41076 3.42561 3.43657 Beta virt. eigenvalues -- 3.44662 3.45732 3.46259 3.47176 3.47953 Beta virt. eigenvalues -- 3.49240 3.49697 3.50935 3.52204 3.52555 Beta virt. eigenvalues -- 3.54733 3.55213 3.56182 3.57062 3.59375 Beta virt. eigenvalues -- 3.59654 3.60760 3.62373 3.63280 3.63428 Beta virt. eigenvalues -- 3.65120 3.66377 3.66813 3.68005 3.69088 Beta virt. eigenvalues -- 3.69319 3.71366 3.72467 3.73072 3.73658 Beta virt. eigenvalues -- 3.74534 3.76221 3.77140 3.77492 3.78404 Beta virt. eigenvalues -- 3.79525 3.80188 3.82408 3.83160 3.84364 Beta virt. eigenvalues -- 3.85300 3.87214 3.88220 3.88705 3.90464 Beta virt. eigenvalues -- 3.91777 3.92460 3.93490 3.93832 3.95175 Beta virt. eigenvalues -- 3.95838 3.97695 3.99078 4.00507 4.01592 Beta virt. eigenvalues -- 4.02033 4.02828 4.04047 4.05292 4.06039 Beta virt. eigenvalues -- 4.06470 4.06833 4.07900 4.10005 4.10106 Beta virt. eigenvalues -- 4.10564 4.12734 4.14640 4.15722 4.17560 Beta virt. eigenvalues -- 4.18347 4.19640 4.19893 4.22180 4.22923 Beta virt. eigenvalues -- 4.24544 4.25748 4.26378 4.28824 4.29347 Beta virt. eigenvalues -- 4.32002 4.33439 4.33825 4.35442 4.36545 Beta virt. eigenvalues -- 4.39836 4.39873 4.40733 4.42559 4.43556 Beta virt. eigenvalues -- 4.44494 4.46446 4.48102 4.48857 4.49132 Beta virt. eigenvalues -- 4.50632 4.52284 4.53606 4.55312 4.57073 Beta virt. eigenvalues -- 4.57552 4.59399 4.60167 4.61006 4.61230 Beta virt. eigenvalues -- 4.62681 4.63381 4.65309 4.66512 4.67512 Beta virt. eigenvalues -- 4.68647 4.70210 4.71427 4.72533 4.73879 Beta virt. eigenvalues -- 4.75392 4.76657 4.77266 4.78919 4.80211 Beta virt. eigenvalues -- 4.81863 4.84401 4.85497 4.87134 4.88478 Beta virt. eigenvalues -- 4.90041 4.92581 4.94097 4.94394 4.96358 Beta virt. eigenvalues -- 4.98891 5.00594 5.01688 5.02130 5.04681 Beta virt. eigenvalues -- 5.05499 5.06633 5.07194 5.09165 5.10473 Beta virt. eigenvalues -- 5.11098 5.11397 5.13512 5.14465 5.16142 Beta virt. eigenvalues -- 5.17511 5.18543 5.18796 5.20931 5.21982 Beta virt. eigenvalues -- 5.23977 5.25082 5.26180 5.27375 5.27803 Beta virt. eigenvalues -- 5.30609 5.31468 5.35050 5.36100 5.36560 Beta virt. eigenvalues -- 5.37909 5.40027 5.41556 5.43616 5.45749 Beta virt. eigenvalues -- 5.47992 5.50117 5.51005 5.52087 5.54038 Beta virt. eigenvalues -- 5.56243 5.58850 5.60153 5.61439 5.65274 Beta virt. eigenvalues -- 5.67265 5.70164 5.70995 5.76158 5.80333 Beta virt. eigenvalues -- 5.82197 5.83690 5.86507 5.87463 5.89753 Beta virt. eigenvalues -- 5.90528 5.91685 5.93173 5.95732 5.97954 Beta virt. eigenvalues -- 6.01540 6.03999 6.04979 6.06235 6.08342 Beta virt. eigenvalues -- 6.12032 6.13198 6.21773 6.25061 6.31810 Beta virt. eigenvalues -- 6.32548 6.34900 6.35434 6.38646 6.39310 Beta virt. eigenvalues -- 6.43725 6.46663 6.51830 6.53302 6.54519 Beta virt. eigenvalues -- 6.57457 6.58850 6.61302 6.63194 6.65640 Beta virt. eigenvalues -- 6.66650 6.69517 6.71079 6.73575 6.75120 Beta virt. eigenvalues -- 6.76243 6.78669 6.81242 6.84530 6.87234 Beta virt. eigenvalues -- 6.88090 6.89121 6.92194 6.93633 6.97267 Beta virt. eigenvalues -- 7.00153 7.00936 7.01865 7.05833 7.10939 Beta virt. eigenvalues -- 7.14801 7.16814 7.17756 7.20736 7.22585 Beta virt. eigenvalues -- 7.28238 7.30483 7.36528 7.40022 7.49314 Beta virt. eigenvalues -- 7.53882 7.57780 7.73465 7.79529 7.89358 Beta virt. eigenvalues -- 7.95648 8.15411 8.30396 8.37464 13.38815 Beta virt. eigenvalues -- 15.31521 15.47627 15.81179 17.28193 17.64819 Beta virt. eigenvalues -- 17.89146 18.13971 18.49521 19.56869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375921 0.441136 0.007355 -0.002665 -0.033035 -0.035006 2 C 0.441136 7.139087 0.467331 0.437346 -0.628452 0.114405 3 H 0.007355 0.467331 0.404547 -0.001412 -0.003969 -0.028209 4 H -0.002665 0.437346 -0.001412 0.407233 -0.032970 -0.000518 5 C -0.033035 -0.628452 -0.003969 -0.032970 6.648330 -0.452579 6 C -0.035006 0.114405 -0.028209 -0.000518 -0.452579 6.957959 7 H -0.001478 -0.057121 -0.028222 -0.004418 0.031976 -0.010387 8 H -0.031067 -0.062119 0.000259 -0.006759 -0.238578 0.494394 9 C 0.001202 -0.021381 0.013217 0.002134 0.230378 -0.397398 10 H 0.001568 0.000200 0.001409 -0.000515 0.077571 -0.108539 11 C 0.000443 -0.006800 -0.000761 0.000463 -0.112593 0.117019 12 H -0.000061 -0.000807 0.000094 0.000070 -0.000393 -0.019733 13 H 0.000489 0.000166 -0.000176 0.000109 0.001574 -0.009576 14 H 0.000039 0.001704 0.000107 0.000025 -0.012793 0.010190 15 C 0.007251 -0.188574 -0.026289 -0.033028 -0.700332 -0.139017 16 H -0.003513 -0.025536 -0.002528 0.000082 -0.064602 0.014621 17 H 0.001169 0.017087 0.002253 -0.003593 -0.071413 -0.083869 18 H -0.000101 -0.048108 -0.010277 -0.012474 -0.134768 0.021286 19 O -0.007418 0.036797 -0.012750 -0.003846 -0.608869 0.168460 20 O 0.008190 -0.038587 -0.007018 0.002746 -0.038360 -0.095629 21 H 0.002285 -0.008911 0.000031 0.000971 0.023063 0.011517 22 O 0.000344 -0.001964 -0.000424 -0.000213 0.001035 0.070936 23 O 0.000161 0.000833 -0.000461 -0.000265 -0.015374 0.007286 7 8 9 10 11 12 1 H -0.001478 -0.031067 0.001202 0.001568 0.000443 -0.000061 2 C -0.057121 -0.062119 -0.021381 0.000200 -0.006800 -0.000807 3 H -0.028222 0.000259 0.013217 0.001409 -0.000761 0.000094 4 H -0.004418 -0.006759 0.002134 -0.000515 0.000463 0.000070 5 C 0.031976 -0.238578 0.230378 0.077571 -0.112593 -0.000393 6 C -0.010387 0.494394 -0.397398 -0.108539 0.117019 -0.019733 7 H 0.776280 -0.139752 -0.053628 0.008937 -0.055961 -0.012835 8 H -0.139752 0.768467 -0.117599 -0.015469 -0.015127 -0.014959 9 C -0.053628 -0.117599 6.367248 0.260658 -0.384759 -0.038926 10 H 0.008937 -0.015469 0.260658 0.672288 -0.235416 -0.004973 11 C -0.055961 -0.015127 -0.384759 -0.235416 6.643068 0.413121 12 H -0.012835 -0.014959 -0.038926 -0.004973 0.413121 0.399107 13 H 0.009801 -0.013039 -0.025431 -0.006301 0.424016 -0.006545 14 H -0.008659 0.010248 -0.033807 -0.034575 0.447252 -0.013185 15 C 0.033498 0.029289 -0.057056 -0.014272 0.003729 0.001954 16 H -0.007684 0.012309 -0.013001 -0.003144 0.001907 -0.000168 17 H 0.006877 -0.000524 0.022245 -0.002758 -0.003791 -0.000225 18 H 0.009438 0.000559 -0.009067 -0.004087 0.002236 0.000130 19 O -0.006834 0.062952 0.032225 -0.035457 0.012316 -0.001187 20 O 0.031524 -0.065673 0.020932 0.007383 0.001441 -0.000430 21 H -0.003398 0.007315 -0.005521 -0.001257 -0.000620 -0.000008 22 O 0.001329 -0.008795 -0.268393 0.032728 0.064083 0.013238 23 O -0.014970 0.020175 -0.113334 0.004051 -0.004498 0.023690 13 14 15 16 17 18 1 H 0.000489 0.000039 0.007251 -0.003513 0.001169 -0.000101 2 C 0.000166 0.001704 -0.188574 -0.025536 0.017087 -0.048108 3 H -0.000176 0.000107 -0.026289 -0.002528 0.002253 -0.010277 4 H 0.000109 0.000025 -0.033028 0.000082 -0.003593 -0.012474 5 C 0.001574 -0.012793 -0.700332 -0.064602 -0.071413 -0.134768 6 C -0.009576 0.010190 -0.139017 0.014621 -0.083869 0.021286 7 H 0.009801 -0.008659 0.033498 -0.007684 0.006877 0.009438 8 H -0.013039 0.010248 0.029289 0.012309 -0.000524 0.000559 9 C -0.025431 -0.033807 -0.057056 -0.013001 0.022245 -0.009067 10 H -0.006301 -0.034575 -0.014272 -0.003144 -0.002758 -0.004087 11 C 0.424016 0.447252 0.003729 0.001907 -0.003791 0.002236 12 H -0.006545 -0.013185 0.001954 -0.000168 -0.000225 0.000130 13 H 0.350795 0.003073 0.001379 0.000005 0.000005 0.000226 14 H 0.003073 0.384664 -0.000025 0.000185 0.000260 -0.000043 15 C 0.001379 -0.000025 6.961853 0.420844 0.411172 0.499471 16 H 0.000005 0.000185 0.420844 0.373578 -0.023717 0.003174 17 H 0.000005 0.000260 0.411172 -0.023717 0.436630 -0.008934 18 H 0.000226 -0.000043 0.499471 0.003174 -0.008934 0.430386 19 O -0.002205 0.002518 0.066854 -0.000576 0.042371 0.027974 20 O 0.009526 -0.000592 0.015934 0.002475 -0.004959 0.000272 21 H -0.000689 -0.000099 -0.001931 0.000356 -0.000884 -0.000790 22 O -0.003093 -0.010719 -0.007419 0.003343 -0.014828 0.000169 23 O -0.002434 -0.001519 0.008485 0.005274 0.001739 0.001443 19 20 21 22 23 1 H -0.007418 0.008190 0.002285 0.000344 0.000161 2 C 0.036797 -0.038587 -0.008911 -0.001964 0.000833 3 H -0.012750 -0.007018 0.000031 -0.000424 -0.000461 4 H -0.003846 0.002746 0.000971 -0.000213 -0.000265 5 C -0.608869 -0.038360 0.023063 0.001035 -0.015374 6 C 0.168460 -0.095629 0.011517 0.070936 0.007286 7 H -0.006834 0.031524 -0.003398 0.001329 -0.014970 8 H 0.062952 -0.065673 0.007315 -0.008795 0.020175 9 C 0.032225 0.020932 -0.005521 -0.268393 -0.113334 10 H -0.035457 0.007383 -0.001257 0.032728 0.004051 11 C 0.012316 0.001441 -0.000620 0.064083 -0.004498 12 H -0.001187 -0.000430 -0.000008 0.013238 0.023690 13 H -0.002205 0.009526 -0.000689 -0.003093 -0.002434 14 H 0.002518 -0.000592 -0.000099 -0.010719 -0.001519 15 C 0.066854 0.015934 -0.001931 -0.007419 0.008485 16 H -0.000576 0.002475 0.000356 0.003343 0.005274 17 H 0.042371 -0.004959 -0.000884 -0.014828 0.001739 18 H 0.027974 0.000272 -0.000790 0.000169 0.001443 19 O 8.983277 -0.142638 0.022901 0.001544 0.003222 20 O -0.142638 8.530216 0.099773 0.000621 -0.000692 21 H 0.022901 0.099773 0.718024 0.000041 -0.000003 22 O 0.001544 0.000621 0.000041 8.631365 -0.237479 23 O 0.003222 -0.000692 -0.000003 -0.237479 8.717628 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000718 0.000310 -0.000171 0.000174 -0.001228 0.002026 2 C 0.000310 0.014080 -0.001196 0.000276 -0.028045 0.000947 3 H -0.000171 -0.001196 0.001039 -0.000075 0.003152 -0.000222 4 H 0.000174 0.000276 -0.000075 0.000080 -0.000099 -0.000560 5 C -0.001228 -0.028045 0.003152 -0.000099 0.067944 -0.015881 6 C 0.002026 0.000947 -0.000222 -0.000560 -0.015881 0.049084 7 H 0.000208 -0.008669 0.000361 -0.000210 0.026716 -0.004891 8 H -0.000130 0.008100 -0.001369 0.000109 -0.030070 -0.017759 9 C -0.000679 0.008589 -0.000055 0.000364 -0.019546 0.019734 10 H -0.000230 -0.001516 -0.000039 -0.000002 0.016749 -0.003619 11 C 0.000317 0.001787 -0.000005 0.000018 -0.002617 -0.002511 12 H 0.000090 0.000577 0.000023 0.000015 0.000248 -0.001547 13 H -0.000099 -0.000420 -0.000033 -0.000010 0.000172 -0.000047 14 H 0.000063 0.000269 0.000007 0.000004 -0.001182 0.000230 15 C -0.000094 -0.002146 -0.000972 -0.000113 0.001502 0.001180 16 H -0.000023 -0.002359 0.000182 -0.000112 0.004903 -0.001983 17 H 0.000053 0.000603 0.000139 -0.000018 -0.003394 0.000731 18 H 0.000191 0.005679 -0.000561 0.000057 -0.007714 0.001783 19 O 0.000098 0.003833 -0.000411 0.000133 -0.013361 -0.001765 20 O -0.000086 0.000595 0.000028 -0.000006 0.002216 0.000841 21 H 0.000006 -0.000359 0.000010 -0.000017 0.000276 0.000048 22 O -0.000143 -0.004208 -0.000013 -0.000049 0.014294 -0.011389 23 O 0.000118 0.001634 0.000036 -0.000016 -0.013806 -0.000071 7 8 9 10 11 12 1 H 0.000208 -0.000130 -0.000679 -0.000230 0.000317 0.000090 2 C -0.008669 0.008100 0.008589 -0.001516 0.001787 0.000577 3 H 0.000361 -0.001369 -0.000055 -0.000039 -0.000005 0.000023 4 H -0.000210 0.000109 0.000364 -0.000002 0.000018 0.000015 5 C 0.026716 -0.030070 -0.019546 0.016749 -0.002617 0.000248 6 C -0.004891 -0.017759 0.019734 -0.003619 -0.002511 -0.001547 7 H 0.018482 -0.023519 -0.009866 0.006510 -0.003836 -0.000836 8 H -0.023519 0.045812 0.007846 -0.010174 0.010798 0.001996 9 C -0.009866 0.007846 -0.036750 -0.014508 0.002303 0.009221 10 H 0.006510 -0.010174 -0.014508 0.034456 -0.017402 -0.001794 11 C -0.003836 0.010798 0.002303 -0.017402 0.023859 -0.004346 12 H -0.000836 0.001996 0.009221 -0.001794 -0.004346 -0.006230 13 H 0.001105 -0.003685 0.002063 0.005594 -0.003985 0.002817 14 H -0.001005 0.001462 -0.007406 -0.006627 0.009390 0.000671 15 C -0.001470 0.004605 -0.004905 -0.003872 0.000930 -0.000142 16 H -0.000514 -0.000240 0.002444 0.000544 -0.000171 -0.000028 17 H -0.001159 0.000537 0.002438 -0.001804 0.000781 0.000172 18 H -0.000951 0.001119 -0.000703 -0.000732 0.000264 0.000003 19 O -0.003892 0.007298 0.005794 -0.003922 0.002310 0.000416 20 O 0.000555 -0.001216 -0.001572 0.000216 -0.000599 -0.000096 21 H 0.000068 -0.000140 0.000073 0.000152 -0.000038 -0.000005 22 O 0.008538 -0.006002 0.002701 0.001229 -0.001502 -0.002020 23 O -0.007400 0.002801 0.027331 0.004668 -0.013569 -0.002718 13 14 15 16 17 18 1 H -0.000099 0.000063 -0.000094 -0.000023 0.000053 0.000191 2 C -0.000420 0.000269 -0.002146 -0.002359 0.000603 0.005679 3 H -0.000033 0.000007 -0.000972 0.000182 0.000139 -0.000561 4 H -0.000010 0.000004 -0.000113 -0.000112 -0.000018 0.000057 5 C 0.000172 -0.001182 0.001502 0.004903 -0.003394 -0.007714 6 C -0.000047 0.000230 0.001180 -0.001983 0.000731 0.001783 7 H 0.001105 -0.001005 -0.001470 -0.000514 -0.001159 -0.000951 8 H -0.003685 0.001462 0.004605 -0.000240 0.000537 0.001119 9 C 0.002063 -0.007406 -0.004905 0.002444 0.002438 -0.000703 10 H 0.005594 -0.006627 -0.003872 0.000544 -0.001804 -0.000732 11 C -0.003985 0.009390 0.000930 -0.000171 0.000781 0.000264 12 H 0.002817 0.000671 -0.000142 -0.000028 0.000172 0.000003 13 H 0.000259 -0.004222 -0.000048 0.000019 -0.000144 0.000044 14 H -0.004222 0.007463 0.000275 -0.000048 0.000162 0.000032 15 C -0.000048 0.000275 0.013808 -0.000776 0.000474 -0.005310 16 H 0.000019 -0.000048 -0.000776 -0.003777 0.000594 -0.001799 17 H -0.000144 0.000162 0.000474 0.000594 0.001495 -0.000293 18 H 0.000044 0.000032 -0.005310 -0.001799 -0.000293 0.006079 19 O -0.000666 0.000402 -0.000552 -0.000925 0.000756 0.002734 20 O 0.000233 -0.000115 -0.000585 0.000107 0.000105 -0.000407 21 H 0.000000 -0.000012 0.000070 0.000016 -0.000033 -0.000043 22 O -0.001017 0.006162 0.001071 -0.001854 -0.003961 -0.001058 23 O 0.002063 -0.005705 0.003962 0.000878 0.001293 0.001229 19 20 21 22 23 1 H 0.000098 -0.000086 0.000006 -0.000143 0.000118 2 C 0.003833 0.000595 -0.000359 -0.004208 0.001634 3 H -0.000411 0.000028 0.000010 -0.000013 0.000036 4 H 0.000133 -0.000006 -0.000017 -0.000049 -0.000016 5 C -0.013361 0.002216 0.000276 0.014294 -0.013806 6 C -0.001765 0.000841 0.000048 -0.011389 -0.000071 7 H -0.003892 0.000555 0.000068 0.008538 -0.007400 8 H 0.007298 -0.001216 -0.000140 -0.006002 0.002801 9 C 0.005794 -0.001572 0.000073 0.002701 0.027331 10 H -0.003922 0.000216 0.000152 0.001229 0.004668 11 C 0.002310 -0.000599 -0.000038 -0.001502 -0.013569 12 H 0.000416 -0.000096 -0.000005 -0.002020 -0.002718 13 H -0.000666 0.000233 0.000000 -0.001017 0.002063 14 H 0.000402 -0.000115 -0.000012 0.006162 -0.005705 15 C -0.000552 -0.000585 0.000070 0.001071 0.003962 16 H -0.000925 0.000107 0.000016 -0.001854 0.000878 17 H 0.000756 0.000105 -0.000033 -0.003961 0.001293 18 H 0.002734 -0.000407 -0.000043 -0.001058 0.001229 19 O 0.004513 0.000142 -0.000358 -0.003501 0.000959 20 O 0.000142 -0.001121 0.000423 0.000437 -0.000013 21 H -0.000358 0.000423 -0.000135 0.000014 -0.000015 22 O -0.003501 0.000437 0.000014 0.457931 -0.163975 23 O 0.000959 -0.000013 -0.000015 -0.163975 0.863344 Mulliken charges and spin densities: 1 2 1 H 0.266792 0.000052 2 C -1.567731 -0.001639 3 H 0.225894 -0.000145 4 H 0.251498 -0.000058 5 C 2.135151 0.001230 6 C -0.607612 0.014358 7 H 0.495687 -0.005674 8 H 0.323492 -0.001820 9 C 0.589062 -0.005089 10 H 0.399970 0.003878 11 C -1.310771 0.002178 12 H 0.263030 -0.003513 13 H 0.268327 -0.000005 14 H 0.255752 0.000270 15 C -1.293771 0.006892 16 H 0.306317 -0.004924 17 H 0.277686 -0.000470 18 H 0.231885 -0.000355 19 O -0.641632 0.000036 20 O -0.336456 0.000082 21 H 0.137836 0.000001 22 O -0.267449 0.291684 23 O -0.402956 0.703029 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.823548 -0.001790 5 C 2.135151 0.001230 6 C 0.211567 0.006865 9 C 0.989032 -0.001211 11 C -0.523662 -0.001069 15 C -0.477883 0.001142 19 O -0.641632 0.000036 20 O -0.198620 0.000084 22 O -0.267449 0.291684 23 O -0.402956 0.703029 Electronic spatial extent (au): = 1669.0489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6354 Y= 1.2529 Z= 1.0033 Tot= 3.0857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3971 YY= -60.7146 ZZ= -62.0376 XY= 4.1710 XZ= -0.3607 YZ= -0.2699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6527 YY= 0.3351 ZZ= -0.9878 XY= 4.1710 XZ= -0.3607 YZ= -0.2699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.3430 YYY= 4.4466 ZZZ= -4.8034 XYY= -8.4314 XXY= 27.0213 XXZ= -5.3618 XZZ= 2.2597 YZZ= 0.5406 YYZ= -1.9536 XYZ= 0.5518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.0205 YYYY= -578.8206 ZZZZ= -276.7981 XXXY= -45.2865 XXXZ= 24.2641 YYYX= -32.7242 YYYZ= -4.5742 ZZZX= 5.1355 ZZZY= -5.4672 XXYY= -286.4062 XXZZ= -256.2807 YYZZ= -139.3328 XXYZ= -11.1588 YYXZ= 6.6895 ZZXY= -10.1662 N-N= 6.029753701184D+02 E-N=-2.463847761277D+03 KE= 5.337146188699D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03817 -0.01362 -0.01273 2 C(13) 0.00066 0.73891 0.26366 0.24647 3 H(1) 0.00000 0.01484 0.00530 0.00495 4 H(1) 0.00004 0.19444 0.06938 0.06486 5 C(13) -0.00047 -0.53377 -0.19046 -0.17805 6 C(13) 0.00222 2.49598 0.89063 0.83257 7 H(1) -0.00031 -1.39255 -0.49690 -0.46450 8 H(1) -0.00035 -1.56534 -0.55855 -0.52214 9 C(13) -0.00965 -10.85340 -3.87276 -3.62031 10 H(1) -0.00036 -1.60699 -0.57341 -0.53603 11 C(13) 0.00425 4.78296 1.70668 1.59542 12 H(1) -0.00003 -0.13857 -0.04944 -0.04622 13 H(1) -0.00042 -1.89198 -0.67510 -0.63110 14 H(1) -0.00026 -1.17648 -0.41980 -0.39243 15 C(13) 0.00007 0.08384 0.02992 0.02797 16 H(1) -0.00005 -0.20747 -0.07403 -0.06920 17 H(1) 0.00013 0.60092 0.21442 0.20044 18 H(1) 0.00003 0.12745 0.04548 0.04251 19 O(17) 0.00023 -0.14050 -0.05014 -0.04687 20 O(17) -0.00003 0.01867 0.00666 0.00623 21 H(1) 0.00000 -0.00395 -0.00141 -0.00132 22 O(17) 0.04151 -25.16418 -8.97920 -8.39387 23 O(17) 0.03901 -23.64469 -8.43701 -7.88702 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001474 -0.000844 -0.000629 2 Atom 0.002629 -0.001567 -0.001062 3 Atom 0.001941 -0.001339 -0.000601 4 Atom 0.001654 -0.000866 -0.000788 5 Atom 0.005925 -0.003013 -0.002913 6 Atom 0.003044 -0.007709 0.004665 7 Atom 0.006129 -0.006582 0.000453 8 Atom 0.000814 0.000640 -0.001454 9 Atom 0.000289 0.006589 -0.006878 10 Atom 0.001443 0.005821 -0.007264 11 Atom -0.007189 0.009970 -0.002780 12 Atom -0.007341 0.008621 -0.001280 13 Atom -0.002339 0.005151 -0.002811 14 Atom -0.004051 0.009427 -0.005376 15 Atom 0.005812 -0.003583 -0.002228 16 Atom 0.005808 -0.001466 -0.004342 17 Atom 0.007023 -0.004573 -0.002450 18 Atom 0.002705 -0.001343 -0.001363 19 Atom 0.002516 -0.001802 -0.000715 20 Atom 0.001298 -0.000125 -0.001173 21 Atom 0.000928 -0.000248 -0.000681 22 Atom 0.749934 0.083305 -0.833239 23 Atom 1.360785 0.101665 -1.462450 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000634 -0.000947 0.000248 2 Atom -0.000100 -0.001379 -0.000044 3 Atom 0.000341 -0.001579 -0.000250 4 Atom 0.000086 -0.000368 -0.000007 5 Atom -0.001281 -0.000819 0.000071 6 Atom -0.001508 -0.015478 -0.004824 7 Atom -0.006083 -0.010384 0.002855 8 Atom -0.003724 -0.002892 0.002309 9 Atom -0.009933 -0.001935 0.003057 10 Atom -0.010274 0.003757 -0.005136 11 Atom 0.006284 0.009391 0.013588 12 Atom -0.000141 0.001127 0.007479 13 Atom -0.002377 -0.000060 0.002018 14 Atom 0.003950 -0.000390 -0.000605 15 Atom 0.003590 0.000052 -0.000782 16 Atom 0.005290 0.000098 -0.000436 17 Atom 0.004283 0.006121 0.001718 18 Atom 0.001395 0.001070 0.000255 19 Atom -0.001954 0.001959 -0.000699 20 Atom -0.001506 0.000148 -0.000352 21 Atom -0.000846 0.000133 -0.000078 22 Atom 1.153946 -0.205832 -0.109162 23 Atom 2.142439 -0.344608 -0.233503 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.538 -0.192 -0.179 0.1131 0.9369 -0.3309 1 H(1) Bbb -0.0010 -0.529 -0.189 -0.176 0.4039 0.2610 0.8768 Bcc 0.0020 1.067 0.381 0.356 0.9078 -0.2328 -0.3488 Baa -0.0016 -0.218 -0.078 -0.073 0.1982 0.8096 0.5525 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.2454 -0.5867 0.7717 Bcc 0.0031 0.414 0.148 0.138 0.9489 -0.0174 -0.3150 Baa -0.0014 -0.773 -0.276 -0.258 0.2122 0.7562 0.6189 3 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.3890 -0.6464 0.6564 Bcc 0.0027 1.461 0.521 0.487 0.8965 0.1014 -0.4314 Baa -0.0009 -0.464 -0.166 -0.155 -0.0596 0.9822 -0.1780 4 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.1373 0.1846 0.9732 Bcc 0.0017 0.913 0.326 0.305 0.9887 0.0336 -0.1459 Baa -0.0032 -0.430 -0.153 -0.143 0.1537 0.9678 0.1992 5 C(13) Bbb -0.0030 -0.400 -0.143 -0.133 0.0595 -0.2103 0.9758 Bcc 0.0062 0.829 0.296 0.277 0.9863 -0.1381 -0.0899 Baa -0.0146 -1.954 -0.697 -0.652 0.5771 0.5511 0.6027 6 C(13) Bbb -0.0050 -0.673 -0.240 -0.225 -0.4583 0.8294 -0.3195 Bcc 0.0196 2.628 0.938 0.876 -0.6760 -0.0919 0.7312 Baa -0.0094 -5.038 -1.798 -1.681 0.5220 0.7908 0.3195 7 H(1) Bbb -0.0065 -3.485 -1.244 -1.163 0.3602 -0.5439 0.7579 Bcc 0.0160 8.524 3.041 2.843 0.7732 -0.2805 -0.5688 Baa -0.0035 -1.847 -0.659 -0.616 0.6537 0.1796 0.7351 8 H(1) Bbb -0.0028 -1.473 -0.525 -0.491 0.3760 0.7659 -0.5215 Bcc 0.0062 3.319 1.184 1.107 0.6567 -0.6174 -0.4331 Baa -0.0076 -1.018 -0.363 -0.339 -0.2084 -0.3436 0.9157 9 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 0.7869 0.4971 0.3656 Bcc 0.0145 1.942 0.693 0.648 -0.5809 0.7967 0.1668 Baa -0.0091 -4.829 -1.723 -1.611 -0.0588 0.2893 0.9554 10 H(1) Bbb -0.0068 -3.645 -1.301 -1.216 0.7949 0.5925 -0.1305 Bcc 0.0159 8.474 3.024 2.827 -0.6038 0.7518 -0.2648 Baa -0.0155 -2.075 -0.740 -0.692 -0.6509 -0.2264 0.7247 11 C(13) Bbb -0.0068 -0.919 -0.328 -0.306 0.6804 -0.5973 0.4245 Bcc 0.0223 2.993 1.068 0.998 0.3367 0.7694 0.5428 Baa -0.0078 -4.161 -1.485 -1.388 0.9205 0.1684 -0.3524 12 H(1) Bbb -0.0048 -2.588 -0.923 -0.863 0.3901 -0.4438 0.8068 Bcc 0.0126 6.748 2.408 2.251 0.0205 0.8801 0.4743 Baa -0.0036 -1.940 -0.692 -0.647 -0.5639 -0.3267 0.7585 13 H(1) Bbb -0.0026 -1.402 -0.500 -0.468 0.7833 0.0794 0.6166 Bcc 0.0063 3.342 1.192 1.115 -0.2616 0.9418 0.2112 Baa -0.0055 -2.947 -1.052 -0.983 0.4703 -0.0887 0.8780 14 H(1) Bbb -0.0050 -2.671 -0.953 -0.891 0.8426 -0.2506 -0.4766 Bcc 0.0105 5.618 2.005 1.874 0.2623 0.9640 -0.0431 Baa -0.0050 -0.672 -0.240 -0.224 -0.3050 0.9152 0.2634 15 C(13) Bbb -0.0020 -0.272 -0.097 -0.091 0.1048 -0.2427 0.9644 Bcc 0.0070 0.943 0.337 0.315 0.9466 0.3218 -0.0219 Baa -0.0047 -2.524 -0.900 -0.842 -0.3050 0.5938 0.7446 16 H(1) Bbb -0.0039 -2.061 -0.735 -0.687 0.3522 -0.6561 0.6674 Bcc 0.0086 4.584 1.636 1.529 0.8849 0.4658 -0.0090 Baa -0.0061 -3.243 -1.157 -1.082 -0.4242 0.8495 0.3135 17 H(1) Bbb -0.0053 -2.816 -1.005 -0.939 -0.2681 -0.4485 0.8526 Bcc 0.0114 6.059 2.162 2.021 0.8650 0.2777 0.4180 Baa -0.0018 -0.963 -0.344 -0.321 -0.3516 0.8680 0.3506 18 H(1) Bbb -0.0016 -0.847 -0.302 -0.283 -0.0947 -0.4056 0.9091 Bcc 0.0034 1.810 0.646 0.604 0.9313 0.2865 0.2248 Baa -0.0026 0.185 0.066 0.062 0.3748 0.9259 -0.0471 19 O(17) Bbb -0.0016 0.116 0.041 0.039 -0.3480 0.1876 0.9185 Bcc 0.0042 -0.301 -0.107 -0.100 0.8593 -0.3279 0.3926 Baa -0.0014 0.099 0.035 0.033 0.2652 0.5472 0.7939 20 O(17) Bbb -0.0009 0.066 0.024 0.022 0.4768 0.6412 -0.6012 Bcc 0.0023 -0.165 -0.059 -0.055 0.8381 -0.5380 0.0909 Baa -0.0007 -0.373 -0.133 -0.124 0.2565 0.6109 0.7490 21 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 -0.3919 -0.6427 0.6583 Bcc 0.0014 0.738 0.263 0.246 0.8835 -0.4624 0.0745 Baa -0.8701 62.957 22.465 21.000 0.3026 -0.2613 0.9166 22 O(17) Bbb -0.7691 55.651 19.858 18.563 -0.5233 0.7582 0.3889 Bcc 1.6392 -118.609 -42.323 -39.564 0.7966 0.5973 -0.0927 Baa -1.5209 110.055 39.270 36.710 0.4789 -0.5319 0.6984 23 O(17) Bbb -1.4820 107.238 38.265 35.771 -0.3671 0.6013 0.7097 Bcc 3.0030 -217.293 -77.535 -72.481 0.7974 0.5963 -0.0927 --------------------------------------------------------------------------------- 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 0.001267489 -0.002758645 -0.002045811 2 6 0.000728973 0.000046614 -0.000709817 3 1 -0.000635356 0.002511748 -0.002952403 4 1 0.003486121 0.001489656 0.001068319 5 6 -0.001528029 0.002668243 -0.003966994 6 6 -0.000066243 0.000027923 -0.001093821 7 1 -0.001303923 0.001901914 -0.002511557 8 1 0.001014327 -0.002674575 -0.002001630 9 6 0.003195442 -0.004905295 -0.000040408 10 1 0.000753148 -0.000837129 0.002929150 11 6 -0.001043385 -0.000534642 -0.000392946 12 1 -0.001927997 0.000682856 -0.003090075 13 1 0.001506879 -0.003584108 -0.000807634 14 1 -0.003141677 -0.001207971 0.002339560 15 6 0.000080502 0.000757890 0.001319095 16 1 -0.001477686 0.002936923 -0.001828353 17 1 -0.001958191 0.000272855 0.002966085 18 1 0.002944030 0.001942410 0.001633937 19 8 -0.000540448 0.010117471 0.012529138 20 8 -0.007094427 -0.015026309 -0.008627232 21 1 0.011460710 -0.001325177 0.002824921 22 8 0.004777543 -0.003855780 0.017193593 23 8 -0.010497798 0.011353126 -0.014735117 ------------------------------------------------------------------- Cartesian Forces: Max 0.017193593 RMS 0.005068566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021301589 RMS 0.003739054 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 0.00313 0.00327 0.00386 0.00454 Eigenvalues --- 0.00464 0.00536 0.00975 0.03156 0.03818 Eigenvalues --- 0.04045 0.04610 0.04735 0.05467 0.05511 Eigenvalues --- 0.05625 0.05634 0.05674 0.05785 0.05793 Eigenvalues --- 0.06857 0.07827 0.08921 0.12631 0.15778 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16985 0.17221 0.19847 0.22003 0.25000 Eigenvalues --- 0.25000 0.28172 0.29033 0.29130 0.29541 Eigenvalues --- 0.30021 0.33736 0.34096 0.34125 0.34133 Eigenvalues --- 0.34202 0.34211 0.34226 0.34238 0.34241 Eigenvalues --- 0.34272 0.34320 0.34411 0.34481 0.36613 Eigenvalues --- 0.37704 0.52664 0.61527 RFO step: Lambda=-4.18204722D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04178228 RMS(Int)= 0.00138165 Iteration 2 RMS(Cart)= 0.00135931 RMS(Int)= 0.00001192 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06793 -0.00361 0.00000 -0.01039 -0.01039 2.05754 R2 2.07119 -0.00386 0.00000 -0.01116 -0.01116 2.06003 R3 2.07106 -0.00389 0.00000 -0.01127 -0.01127 2.05979 R4 2.89733 -0.00683 0.00000 -0.02310 -0.02310 2.87423 R5 2.91764 -0.00789 0.00000 -0.02759 -0.02759 2.89006 R6 2.89933 -0.00712 0.00000 -0.02419 -0.02419 2.87515 R7 2.74798 -0.00992 0.00000 -0.02602 -0.02602 2.72196 R8 2.07168 -0.00339 0.00000 -0.00983 -0.00983 2.06185 R9 2.06976 -0.00348 0.00000 -0.01005 -0.01005 2.05971 R10 2.88888 -0.00756 0.00000 -0.02524 -0.02524 2.86364 R11 2.06643 -0.00309 0.00000 -0.00886 -0.00886 2.05757 R12 2.87922 -0.00678 0.00000 -0.02229 -0.02229 2.85693 R13 2.81078 -0.00970 0.00000 -0.02841 -0.02841 2.78237 R14 2.06874 -0.00364 0.00000 -0.01049 -0.01049 2.05825 R15 2.06990 -0.00394 0.00000 -0.01137 -0.01137 2.05853 R16 2.06926 -0.00407 0.00000 -0.01174 -0.01174 2.05752 R17 2.06930 -0.00371 0.00000 -0.01070 -0.01070 2.05860 R18 2.06527 -0.00345 0.00000 -0.00988 -0.00988 2.05539 R19 2.06951 -0.00384 0.00000 -0.01108 -0.01108 2.05843 R20 2.76434 -0.01784 0.00000 -0.04819 -0.04819 2.71615 R21 1.83969 -0.01185 0.00000 -0.02233 -0.02233 1.81736 R22 2.49752 -0.02130 0.00000 -0.03439 -0.03439 2.46313 A1 1.88630 0.00068 0.00000 0.00371 0.00370 1.89000 A2 1.89876 0.00063 0.00000 0.00421 0.00421 1.90297 A3 1.94045 -0.00059 0.00000 -0.00363 -0.00364 1.93681 A4 1.88719 0.00070 0.00000 0.00434 0.00433 1.89152 A5 1.92421 -0.00082 0.00000 -0.00518 -0.00519 1.91901 A6 1.92561 -0.00053 0.00000 -0.00298 -0.00299 1.92263 A7 1.92173 0.00011 0.00000 -0.00178 -0.00178 1.91995 A8 1.93239 0.00055 0.00000 0.00298 0.00296 1.93535 A9 1.92871 -0.00035 0.00000 0.00003 0.00001 1.92873 A10 1.98370 -0.00097 0.00000 -0.00777 -0.00776 1.97593 A11 1.91943 0.00021 0.00000 0.00133 0.00134 1.92077 A12 1.77322 0.00047 0.00000 0.00585 0.00585 1.77907 A13 1.91006 0.00055 0.00000 -0.00070 -0.00075 1.90932 A14 1.88016 0.00073 0.00000 0.00523 0.00524 1.88540 A15 2.03255 -0.00221 0.00000 -0.01140 -0.01142 2.02113 A16 1.86290 -0.00016 0.00000 0.00474 0.00473 1.86763 A17 1.89665 0.00055 0.00000 -0.00098 -0.00103 1.89562 A18 1.87415 0.00068 0.00000 0.00463 0.00465 1.87879 A19 1.93206 0.00028 0.00000 0.00134 0.00136 1.93342 A20 1.98394 -0.00097 0.00000 -0.00754 -0.00755 1.97639 A21 1.93958 -0.00037 0.00000 -0.00502 -0.00504 1.93455 A22 1.93513 0.00035 0.00000 0.00446 0.00445 1.93958 A23 1.76095 0.00016 0.00000 0.00686 0.00685 1.76780 A24 1.89945 0.00070 0.00000 0.00159 0.00153 1.90098 A25 1.93474 -0.00081 0.00000 -0.00540 -0.00541 1.92933 A26 1.91006 -0.00049 0.00000 -0.00299 -0.00300 1.90706 A27 1.93149 -0.00038 0.00000 -0.00187 -0.00187 1.92961 A28 1.89810 0.00055 0.00000 0.00240 0.00238 1.90048 A29 1.89744 0.00063 0.00000 0.00387 0.00386 1.90130 A30 1.89117 0.00056 0.00000 0.00433 0.00433 1.89550 A31 1.91391 -0.00057 0.00000 -0.00361 -0.00362 1.91029 A32 1.95053 -0.00104 0.00000 -0.00678 -0.00680 1.94373 A33 1.92341 -0.00050 0.00000 -0.00242 -0.00243 1.92099 A34 1.88489 0.00069 0.00000 0.00299 0.00297 1.88785 A35 1.89517 0.00065 0.00000 0.00487 0.00487 1.90005 A36 1.89469 0.00085 0.00000 0.00546 0.00546 1.90015 A37 1.90733 -0.00324 0.00000 -0.01275 -0.01275 1.89458 A38 1.74454 -0.00084 0.00000 -0.00510 -0.00510 1.73944 A39 1.97012 -0.00391 0.00000 -0.01539 -0.01539 1.95472 D1 0.98889 0.00025 0.00000 0.00248 0.00249 0.99138 D2 -3.08583 -0.00052 0.00000 -0.00672 -0.00672 -3.09256 D3 -1.13500 0.00015 0.00000 0.00198 0.00198 -1.13302 D4 -1.10276 0.00032 0.00000 0.00360 0.00360 -1.09916 D5 1.10570 -0.00046 0.00000 -0.00561 -0.00561 1.10009 D6 3.05653 0.00022 0.00000 0.00310 0.00310 3.05963 D7 3.09715 0.00031 0.00000 0.00338 0.00339 3.10053 D8 -0.97758 -0.00047 0.00000 -0.00582 -0.00583 -0.98340 D9 0.97325 0.00020 0.00000 0.00288 0.00288 0.97613 D10 1.08877 0.00031 0.00000 -0.01253 -0.01253 1.07624 D11 -0.93028 -0.00019 0.00000 -0.02062 -0.02062 -0.95090 D12 -3.03550 -0.00016 0.00000 -0.02306 -0.02304 -3.05854 D13 -1.09057 0.00023 0.00000 -0.00924 -0.00926 -1.09982 D14 -3.10962 -0.00027 0.00000 -0.01733 -0.01734 -3.12696 D15 1.06835 -0.00024 0.00000 -0.01977 -0.01976 1.04858 D16 -3.06501 0.00008 0.00000 -0.01279 -0.01280 -3.07781 D17 1.19913 -0.00042 0.00000 -0.02088 -0.02089 1.17824 D18 -0.90609 -0.00039 0.00000 -0.02332 -0.02331 -0.92940 D19 -1.15979 -0.00003 0.00000 0.00080 0.00082 -1.15897 D20 3.03383 0.00015 0.00000 0.00380 0.00380 3.03763 D21 0.92551 0.00010 0.00000 0.00306 0.00306 0.92857 D22 1.01382 -0.00019 0.00000 -0.00511 -0.00510 1.00872 D23 -1.07575 -0.00001 0.00000 -0.00212 -0.00212 -1.07786 D24 3.09912 -0.00005 0.00000 -0.00286 -0.00285 3.09626 D25 3.07463 -0.00011 0.00000 -0.00361 -0.00362 3.07101 D26 0.98506 0.00007 0.00000 -0.00062 -0.00063 0.98443 D27 -1.12326 0.00003 0.00000 -0.00136 -0.00137 -1.12463 D28 1.11486 -0.00014 0.00000 0.00390 0.00390 1.11875 D29 -1.01040 -0.00018 0.00000 0.00523 0.00523 -1.00517 D30 -3.11690 0.00059 0.00000 0.01043 0.01042 -3.10648 D31 0.59477 0.00026 0.00000 0.01101 0.01100 0.60577 D32 2.78620 0.00021 0.00000 0.01221 0.01219 2.79839 D33 -1.34713 0.00012 0.00000 0.00477 0.00477 -1.34236 D34 2.76059 -0.00020 0.00000 0.00077 0.00077 2.76136 D35 -1.33117 -0.00025 0.00000 0.00197 0.00196 -1.32921 D36 0.81868 -0.00034 0.00000 -0.00547 -0.00545 0.81323 D37 -1.51364 0.00025 0.00000 0.00822 0.00822 -1.50543 D38 0.67778 0.00020 0.00000 0.00942 0.00941 0.68719 D39 2.82764 0.00011 0.00000 0.00198 0.00199 2.82963 D40 0.97031 -0.00024 0.00000 -0.00533 -0.00533 0.96498 D41 -1.12321 -0.00010 0.00000 -0.00300 -0.00300 -1.12621 D42 3.07704 -0.00024 0.00000 -0.00530 -0.00529 3.07175 D43 -3.12308 -0.00033 0.00000 -0.00580 -0.00581 -3.12889 D44 1.06658 -0.00019 0.00000 -0.00347 -0.00348 1.06310 D45 -1.01635 -0.00033 0.00000 -0.00577 -0.00577 -1.02212 D46 -1.20134 0.00040 0.00000 0.00539 0.00540 -1.19595 D47 2.98832 0.00054 0.00000 0.00772 0.00772 2.99604 D48 0.90538 0.00040 0.00000 0.00543 0.00543 0.91082 D49 -1.05889 0.00058 0.00000 0.02164 0.02164 -1.03725 D50 -3.10799 0.00032 0.00000 0.01852 0.01853 -3.08946 D51 1.13872 -0.00042 0.00000 0.00961 0.00960 1.14832 D52 -2.11095 0.00109 0.00000 0.12345 0.12345 -1.98750 Item Value Threshold Converged? Maximum Force 0.021302 0.000450 NO RMS Force 0.003739 0.000300 NO Maximum Displacement 0.223520 0.001800 NO RMS Displacement 0.041735 0.001200 NO Predicted change in Energy=-2.156513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.438843 0.222417 1.690615 2 6 0 -2.181511 -0.700240 1.172951 3 1 0 -1.807077 -1.412247 1.908615 4 1 0 -3.081142 -1.116037 0.719224 5 6 0 -1.124801 -0.450344 0.107924 6 6 0 0.113826 0.186976 0.739228 7 1 0 0.536836 -0.496505 1.477051 8 1 0 -0.203529 1.080219 1.277183 9 6 0 1.209059 0.596143 -0.224829 10 1 0 0.785341 0.946136 -1.164772 11 6 0 2.164357 1.614391 0.354988 12 1 0 2.592082 1.249399 1.287802 13 1 0 1.626079 2.540622 0.552438 14 1 0 2.971122 1.824044 -0.345471 15 6 0 -0.816748 -1.726792 -0.660603 16 1 0 -0.341789 -2.445818 0.005827 17 1 0 -0.140631 -1.536038 -1.490960 18 1 0 -1.737415 -2.160872 -1.048502 19 8 0 -1.645355 0.403296 -0.928931 20 8 0 -1.944268 1.687530 -0.356830 21 1 0 -2.901190 1.688136 -0.452627 22 8 0 1.976830 -0.577167 -0.673981 23 8 0 2.534261 -1.206392 0.322153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088803 0.000000 3 H 1.766006 1.090118 0.000000 4 H 1.774150 1.089995 1.767946 0.000000 5 C 2.164308 1.520976 2.152498 2.155018 0.000000 6 C 2.724429 2.498768 2.759502 3.450516 1.529353 7 H 3.068733 2.742881 2.553186 3.748050 2.153527 8 H 2.429687 2.663327 3.030258 3.662719 2.135072 9 C 4.137123 3.889777 4.205032 4.714724 2.579295 10 H 4.367192 4.120402 4.661363 4.769872 2.686737 11 C 4.991086 4.991307 5.229396 5.924792 3.891366 12 H 5.150452 5.157662 5.179032 6.172847 4.253994 13 H 4.815923 5.038448 5.408415 5.962960 4.087886 14 H 5.998215 5.935254 6.195617 6.812309 4.706910 15 C 3.458155 2.505656 2.771385 2.721107 1.521463 16 H 3.788881 2.791737 2.614563 3.127508 2.146030 17 H 4.300740 3.458348 3.788071 3.702421 2.168813 18 H 3.697949 2.695463 3.051202 2.454004 2.153722 19 O 2.743058 2.433755 3.372539 2.662005 1.440398 20 O 2.565773 2.845691 3.841833 3.210975 2.336243 21 H 2.637344 2.977378 4.047829 3.044503 2.835996 22 O 5.072358 4.551714 4.656728 5.273943 3.201183 23 O 5.352191 4.818564 4.626711 5.630149 3.742491 6 7 8 9 10 6 C 0.000000 7 H 1.091085 0.000000 8 H 1.089951 1.753325 0.000000 9 C 1.515375 2.131235 2.117965 0.000000 10 H 2.156959 3.020297 2.637988 1.088817 0.000000 11 C 2.527811 2.892012 2.596664 1.511823 2.158221 12 H 2.751623 2.703338 2.800746 2.151174 3.061274 13 H 2.803827 3.356412 2.450611 2.135193 2.489585 14 H 3.467089 3.825217 3.642072 2.151084 2.493916 15 C 2.547156 2.813425 3.465597 3.112848 3.156805 16 H 2.770752 2.595438 3.750786 3.422259 3.761126 17 H 2.829711 3.216936 3.809379 2.823286 2.669271 18 H 3.483599 3.784277 4.273907 4.118407 4.003912 19 O 2.433982 3.370512 2.721034 2.946291 2.501715 20 O 2.772861 3.780081 2.463534 3.339465 2.941633 21 H 3.572719 4.507364 3.261775 4.258930 3.827300 22 O 2.460052 2.589793 3.362727 1.472367 1.995237 23 O 2.823815 2.414009 3.692718 2.303146 3.146910 11 12 13 14 15 11 C 0.000000 12 H 1.089179 0.000000 13 H 1.089327 1.772337 0.000000 14 H 1.088792 1.772419 1.768860 0.000000 15 C 4.591504 4.926877 5.064553 5.201510 0.000000 16 H 4.784138 4.889344 5.388494 5.415765 1.089364 17 H 4.318066 4.790396 4.890388 4.720731 1.087664 18 H 5.607692 5.986051 5.998345 6.208392 1.089274 19 O 4.198702 4.856508 4.179102 4.865266 2.301275 20 O 4.170472 4.845127 3.781787 4.917299 3.608487 21 H 5.130053 5.779067 4.715193 5.874862 4.006231 22 O 2.428347 2.750177 3.368640 2.619609 3.020909 23 O 2.845123 2.639457 3.862375 3.133706 3.530706 16 17 18 19 20 16 H 0.000000 17 H 1.763104 0.000000 18 H 1.772167 1.770849 0.000000 19 O 3.269634 2.518151 2.568604 0.000000 20 O 4.447924 3.864033 3.915533 1.437327 0.000000 21 H 4.883675 4.369681 4.065009 1.858709 0.961705 22 O 3.054503 2.463844 4.055120 3.761187 4.539212 23 O 3.147682 3.248244 4.586605 4.650322 5.375224 21 22 23 21 H 0.000000 22 O 5.382905 0.000000 23 O 6.206666 1.303433 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 -2.427300 0.208661 1.695534 2 6 0 -2.167549 -0.711768 1.175119 3 1 0 -1.787696 -1.423669 1.908104 4 1 0 -3.066764 -1.130556 0.723325 5 6 0 -1.115284 -0.455001 0.107329 6 6 0 0.122509 0.186423 0.736110 7 1 0 0.550818 -0.496743 1.471162 8 1 0 -0.197072 1.077133 1.276940 9 6 0 1.212915 0.602418 -0.230495 10 1 0 0.784726 0.952520 -1.168368 11 6 0 2.165551 1.623629 0.348489 12 1 0 2.597790 1.258560 1.279190 13 1 0 1.623839 2.547071 0.549576 14 1 0 2.969193 1.838292 -0.354040 15 6 0 -0.804046 -1.728467 -0.664853 16 1 0 -0.323857 -2.446799 -0.001430 17 1 0 -0.131375 -1.533003 -1.496910 18 1 0 -1.724012 -2.165768 -1.050792 19 8 0 -1.642817 0.398522 -0.926089 20 8 0 -1.945564 1.680228 -0.350344 21 1 0 -2.902774 1.676834 -0.443152 22 8 0 1.984410 -0.566565 -0.684520 23 8 0 2.547710 -1.195428 0.308536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9316481 0.9232388 0.7623263 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 610.3551461251 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 = 610.3390582949 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r26.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000377 0.000320 -0.000532 Ang= 0.08 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) = -537.186272574 A.U. after 17 cycles NFock= 17 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 0.000021829 -0.000182660 0.000414996 2 6 -0.000533044 -0.000594408 0.000372606 3 1 -0.000280496 0.000175491 0.000037259 4 1 -0.000214735 -0.000149428 0.000176254 5 6 -0.000388945 -0.000432622 -0.002877838 6 6 -0.000339493 0.000304227 0.000767163 7 1 -0.000032070 0.000367056 -0.000001201 8 1 0.000255785 -0.000336752 -0.000021291 9 6 0.001287863 -0.001961047 -0.001683960 10 1 -0.000431904 0.000736991 0.000216833 11 6 0.000237173 0.000900644 -0.000382684 12 1 -0.000051878 0.000050003 0.000025219 13 1 0.000215680 -0.000006695 0.000035523 14 1 0.000213092 0.000271575 0.000188235 15 6 0.000102220 -0.001106561 0.000649582 16 1 0.000031738 -0.000240383 -0.000394207 17 1 -0.000467765 -0.000336441 -0.000023836 18 1 0.000085351 -0.000149720 -0.000118111 19 8 0.000998920 0.004949134 0.005088803 20 8 -0.002301894 -0.004803162 -0.005120319 21 1 0.000210076 0.002416225 0.001106622 22 8 0.002058219 -0.000443700 0.005918958 23 8 -0.000675722 0.000572233 -0.004374605 ------------------------------------------------------------------- Cartesian Forces: Max 0.005918958 RMS 0.001685318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007473320 RMS 0.001240083 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= -2.00D-03 DEPred=-2.16D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3132D-01 Trust test= 9.26D-01 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00313 0.00327 0.00387 0.00453 Eigenvalues --- 0.00477 0.00539 0.00977 0.03234 0.03889 Eigenvalues --- 0.04068 0.04629 0.04772 0.05523 0.05548 Eigenvalues --- 0.05664 0.05678 0.05710 0.05791 0.05816 Eigenvalues --- 0.06823 0.07776 0.08803 0.12547 0.15623 Eigenvalues --- 0.15825 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16256 Eigenvalues --- 0.16931 0.17112 0.19778 0.22044 0.23646 Eigenvalues --- 0.25033 0.28370 0.29079 0.29340 0.29826 Eigenvalues --- 0.31122 0.33887 0.34096 0.34120 0.34156 Eigenvalues --- 0.34199 0.34209 0.34231 0.34238 0.34265 Eigenvalues --- 0.34310 0.34393 0.34447 0.35142 0.36239 Eigenvalues --- 0.40707 0.52537 0.58460 RFO step: Lambda=-7.42871041D-04 EMin= 2.31100480D-03 Quartic linear search produced a step of -0.05785. Iteration 1 RMS(Cart)= 0.02640185 RMS(Int)= 0.00022491 Iteration 2 RMS(Cart)= 0.00041318 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 0.00004 0.00060 -0.00238 -0.00178 2.05576 R2 2.06003 -0.00019 0.00065 -0.00318 -0.00254 2.05749 R3 2.05979 0.00016 0.00065 -0.00225 -0.00160 2.05819 R4 2.87423 0.00152 0.00134 -0.00062 0.00072 2.87495 R5 2.89006 0.00269 0.00160 0.00237 0.00397 2.89402 R6 2.87515 0.00143 0.00140 -0.00116 0.00024 2.87539 R7 2.72196 0.00114 0.00151 -0.00337 -0.00186 2.72010 R8 2.06185 -0.00024 0.00057 -0.00302 -0.00245 2.05940 R9 2.05971 -0.00036 0.00058 -0.00339 -0.00281 2.05690 R10 2.86364 0.00213 0.00146 0.00073 0.00219 2.86583 R11 2.05757 0.00022 0.00051 -0.00152 -0.00101 2.05656 R12 2.85693 0.00116 0.00129 -0.00172 -0.00043 2.85651 R13 2.78237 0.00015 0.00164 -0.00638 -0.00474 2.77763 R14 2.05825 -0.00002 0.00061 -0.00255 -0.00194 2.05631 R15 2.05853 -0.00011 0.00066 -0.00301 -0.00235 2.05618 R16 2.05752 0.00009 0.00068 -0.00256 -0.00188 2.05564 R17 2.05860 -0.00007 0.00062 -0.00274 -0.00212 2.05648 R18 2.05539 -0.00033 0.00057 -0.00327 -0.00269 2.05269 R19 2.05843 0.00003 0.00064 -0.00257 -0.00193 2.05650 R20 2.71615 -0.00330 0.00279 -0.01998 -0.01719 2.69896 R21 1.81736 -0.00032 0.00129 -0.00589 -0.00460 1.81276 R22 2.46313 -0.00391 0.00199 -0.01417 -0.01218 2.45095 A1 1.89000 -0.00040 -0.00021 -0.00250 -0.00272 1.88728 A2 1.90297 -0.00019 -0.00024 0.00113 0.00089 1.90386 A3 1.93681 0.00034 0.00021 0.00121 0.00142 1.93822 A4 1.89152 -0.00028 -0.00025 -0.00080 -0.00105 1.89047 A5 1.91901 0.00021 0.00030 -0.00066 -0.00036 1.91866 A6 1.92263 0.00029 0.00017 0.00152 0.00169 1.92431 A7 1.91995 -0.00017 0.00010 -0.00368 -0.00359 1.91637 A8 1.93535 -0.00071 -0.00017 -0.00736 -0.00753 1.92781 A9 1.92873 0.00006 0.00000 -0.00015 -0.00014 1.92859 A10 1.97593 0.00053 0.00045 0.00101 0.00141 1.97735 A11 1.92077 0.00020 -0.00008 0.00627 0.00618 1.92694 A12 1.77907 0.00012 -0.00034 0.00468 0.00433 1.78340 A13 1.90932 -0.00055 0.00004 0.00128 0.00130 1.91062 A14 1.88540 -0.00089 -0.00030 -0.00405 -0.00434 1.88106 A15 2.02113 0.00277 0.00066 0.01066 0.01131 2.03244 A16 1.86763 0.00028 -0.00027 -0.00333 -0.00361 1.86402 A17 1.89562 -0.00091 0.00006 -0.00157 -0.00155 1.89407 A18 1.87879 -0.00085 -0.00027 -0.00411 -0.00437 1.87443 A19 1.93342 -0.00046 -0.00008 -0.00620 -0.00633 1.92709 A20 1.97639 -0.00009 0.00044 -0.00235 -0.00195 1.97444 A21 1.93455 0.00128 0.00029 0.00999 0.01029 1.94483 A22 1.93958 -0.00008 -0.00026 -0.00635 -0.00665 1.93293 A23 1.76780 0.00019 -0.00040 0.00665 0.00627 1.77408 A24 1.90098 -0.00079 -0.00009 -0.00054 -0.00063 1.90035 A25 1.92933 -0.00012 0.00031 -0.00224 -0.00192 1.92741 A26 1.90706 0.00018 0.00017 0.00018 0.00035 1.90741 A27 1.92961 0.00054 0.00011 0.00306 0.00317 1.93278 A28 1.90048 -0.00012 -0.00014 -0.00083 -0.00097 1.89951 A29 1.90130 -0.00019 -0.00022 0.00009 -0.00014 1.90117 A30 1.89550 -0.00030 -0.00025 -0.00028 -0.00053 1.89497 A31 1.91029 0.00060 0.00021 0.00336 0.00357 1.91386 A32 1.94373 0.00034 0.00039 0.00027 0.00066 1.94439 A33 1.92099 0.00007 0.00014 -0.00084 -0.00070 1.92028 A34 1.88785 -0.00034 -0.00017 -0.00007 -0.00024 1.88761 A35 1.90005 -0.00032 -0.00028 -0.00050 -0.00078 1.89926 A36 1.90015 -0.00037 -0.00032 -0.00224 -0.00256 1.89759 A37 1.89458 0.00747 0.00074 0.02501 0.02575 1.92033 A38 1.73944 0.00481 0.00030 0.02693 0.02722 1.76666 A39 1.95472 0.00528 0.00089 0.01615 0.01704 1.97177 D1 0.99138 -0.00010 -0.00014 -0.00747 -0.00762 0.98376 D2 -3.09256 -0.00007 0.00039 -0.01423 -0.01383 -3.10639 D3 -1.13302 -0.00028 -0.00011 -0.01278 -0.01290 -1.14591 D4 -1.09916 0.00005 -0.00021 -0.00469 -0.00491 -1.10407 D5 1.10009 0.00008 0.00032 -0.01145 -0.01112 1.08897 D6 3.05963 -0.00013 -0.00018 -0.01001 -0.01018 3.04944 D7 3.10053 0.00008 -0.00020 -0.00424 -0.00445 3.09609 D8 -0.98340 0.00011 0.00034 -0.01100 -0.01065 -0.99406 D9 0.97613 -0.00010 -0.00017 -0.00956 -0.00972 0.96641 D10 1.07624 -0.00054 0.00072 -0.01495 -0.01424 1.06200 D11 -0.95090 -0.00008 0.00119 -0.00945 -0.00826 -0.95916 D12 -3.05854 -0.00015 0.00133 -0.00817 -0.00683 -3.06537 D13 -1.09982 0.00015 0.00054 -0.00317 -0.00264 -1.10246 D14 -3.12696 0.00060 0.00100 0.00233 0.00334 -3.12362 D15 1.04858 0.00053 0.00114 0.00361 0.00477 1.05336 D16 -3.07781 -0.00044 0.00074 -0.01345 -0.01272 -3.09053 D17 1.17824 0.00002 0.00121 -0.00795 -0.00674 1.17149 D18 -0.92940 -0.00006 0.00135 -0.00667 -0.00532 -0.93472 D19 -1.15897 0.00005 -0.00005 -0.01405 -0.01410 -1.17307 D20 3.03763 -0.00013 -0.00022 -0.01632 -0.01655 3.02108 D21 0.92857 0.00008 -0.00018 -0.01310 -0.01328 0.91529 D22 1.00872 -0.00033 0.00029 -0.02389 -0.02360 0.98513 D23 -1.07786 -0.00051 0.00012 -0.02616 -0.02604 -1.10391 D24 3.09626 -0.00031 0.00017 -0.02294 -0.02278 3.07349 D25 3.07101 0.00022 0.00021 -0.01318 -0.01297 3.05805 D26 0.98443 0.00004 0.00004 -0.01545 -0.01541 0.96901 D27 -1.12463 0.00025 0.00008 -0.01223 -0.01215 -1.13678 D28 1.11875 0.00004 -0.00023 -0.01341 -0.01363 1.10512 D29 -1.00517 0.00008 -0.00030 -0.01285 -0.01315 -1.01831 D30 -3.10648 -0.00069 -0.00060 -0.01946 -0.02007 -3.12655 D31 0.60577 0.00010 -0.00064 -0.02239 -0.02304 0.58273 D32 2.79839 -0.00045 -0.00070 -0.03765 -0.03836 2.76003 D33 -1.34236 -0.00059 -0.00028 -0.03253 -0.03280 -1.37516 D34 2.76136 0.00064 -0.00004 -0.01423 -0.01430 2.74706 D35 -1.32921 0.00009 -0.00011 -0.02950 -0.02961 -1.35882 D36 0.81323 -0.00004 0.00032 -0.02437 -0.02405 0.78918 D37 -1.50543 0.00006 -0.00048 -0.02110 -0.02159 -1.52701 D38 0.68719 -0.00049 -0.00054 -0.03637 -0.03690 0.65029 D39 2.82963 -0.00062 -0.00012 -0.03124 -0.03135 2.79829 D40 0.96498 0.00052 0.00031 0.00435 0.00465 0.96963 D41 -1.12621 0.00063 0.00017 0.00665 0.00681 -1.11940 D42 3.07175 0.00056 0.00031 0.00500 0.00530 3.07705 D43 -3.12889 -0.00024 0.00034 -0.01088 -0.01053 -3.13942 D44 1.06310 -0.00013 0.00020 -0.00858 -0.00837 1.05473 D45 -1.02212 -0.00020 0.00033 -0.01022 -0.00989 -1.03201 D46 -1.19595 -0.00048 -0.00031 -0.00653 -0.00683 -1.20278 D47 2.99604 -0.00037 -0.00045 -0.00423 -0.00467 2.99137 D48 0.91082 -0.00044 -0.00031 -0.00587 -0.00619 0.90463 D49 -1.03725 -0.00018 -0.00125 -0.01860 -0.01984 -1.05708 D50 -3.08946 -0.00029 -0.00107 -0.01925 -0.02035 -3.10982 D51 1.14832 0.00003 -0.00056 -0.01510 -0.01564 1.13267 D52 -1.98750 -0.00008 -0.00714 0.02681 0.01967 -1.96783 Item Value Threshold Converged? Maximum Force 0.007473 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.128730 0.001800 NO RMS Displacement 0.026264 0.001200 NO Predicted change in Energy=-3.848228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.415948 0.220127 1.708440 2 6 0 -2.176954 -0.697341 1.174981 3 1 0 -1.804319 -1.421956 1.897138 4 1 0 -3.086340 -1.096410 0.727759 5 6 0 -1.127785 -0.448059 0.101841 6 6 0 0.121958 0.173015 0.732519 7 1 0 0.535757 -0.513587 1.470749 8 1 0 -0.187089 1.066338 1.272165 9 6 0 1.228906 0.579530 -0.221045 10 1 0 0.809958 0.919213 -1.166273 11 6 0 2.158439 1.621469 0.357970 12 1 0 2.575953 1.275778 1.301501 13 1 0 1.602788 2.540022 0.535282 14 1 0 2.972712 1.836506 -0.330519 15 6 0 -0.840171 -1.728470 -0.668267 16 1 0 -0.352947 -2.448025 -0.013195 17 1 0 -0.184841 -1.543376 -1.514551 18 1 0 -1.769780 -2.160062 -1.034128 19 8 0 -1.652236 0.412976 -0.925523 20 8 0 -1.965724 1.693951 -0.377189 21 1 0 -2.922030 1.700213 -0.452286 22 8 0 2.022806 -0.581308 -0.648439 23 8 0 2.602382 -1.189684 0.339564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087862 0.000000 3 H 1.762423 1.088776 0.000000 4 H 1.773254 1.089150 1.765504 0.000000 5 C 2.164948 1.521357 2.151573 2.155938 0.000000 6 C 2.719487 2.497657 2.758771 3.450310 1.531452 7 H 3.050802 2.734967 2.546153 3.743167 2.155360 8 H 2.423679 2.660746 3.032760 3.657801 2.132596 9 C 4.139692 3.896046 4.206317 4.725500 2.591175 10 H 4.377119 4.125090 4.658327 4.778204 2.689311 11 C 4.971172 4.983976 5.228282 5.918726 3.892020 12 H 5.118503 5.147749 5.178739 6.165875 4.257754 13 H 4.786278 5.017588 5.400028 5.937054 4.070937 14 H 5.983954 5.933462 6.196779 6.814255 4.713836 15 C 3.453815 2.499556 2.757687 2.719129 1.521591 16 H 3.786693 2.793503 2.609343 3.138043 2.147900 17 H 4.298308 3.452227 3.778502 3.694107 2.168314 18 H 3.688430 2.680580 3.022964 2.443140 2.152565 19 O 2.749220 2.433157 3.370092 2.658617 1.439413 20 O 2.593205 2.858694 3.861022 3.203562 2.349430 21 H 2.667492 2.991890 4.064113 3.039836 2.853322 22 O 5.089176 4.579990 4.672637 5.316260 3.241434 23 O 5.389344 4.876718 4.679637 5.702715 3.810599 6 7 8 9 10 6 C 0.000000 7 H 1.089788 0.000000 8 H 1.088464 1.748744 0.000000 9 C 1.516533 2.130148 2.114640 0.000000 10 H 2.153036 3.013634 2.638509 1.088282 0.000000 11 C 2.526967 2.903419 2.577873 1.511598 2.152878 12 H 2.749894 2.718984 2.771123 2.148824 3.055452 13 H 2.799015 3.367222 2.432777 2.134327 2.480099 14 H 3.467572 3.834874 3.625755 2.152402 2.493475 15 C 2.550203 2.818600 3.464497 3.131764 3.159297 16 H 2.766131 2.594983 3.745719 3.422214 3.744360 17 H 2.844196 3.239097 3.817905 2.859820 2.678670 18 H 3.484675 3.781638 4.270076 4.142292 4.019259 19 O 2.440174 3.374605 2.720914 2.970692 2.525200 20 O 2.811248 3.813858 2.505556 3.387031 2.987856 21 H 3.605823 4.533792 3.294758 4.305772 3.879107 22 O 2.467645 2.589761 3.359627 1.469860 1.997678 23 O 2.857248 2.451046 3.706822 2.308860 3.150838 11 12 13 14 15 11 C 0.000000 12 H 1.088150 0.000000 13 H 1.088084 1.769874 0.000000 14 H 1.087796 1.770685 1.766703 0.000000 15 C 4.611606 4.957357 5.063260 5.230794 0.000000 16 H 4.796416 4.916664 5.385754 5.433039 1.088240 17 H 4.360452 4.847656 4.906280 4.774482 1.086238 18 H 5.627505 6.012117 5.994001 6.241703 1.088255 19 O 4.198697 4.856094 4.153729 4.875512 2.304652 20 O 4.189802 4.860010 3.779249 4.940714 3.614493 21 H 5.145278 5.786512 4.706862 5.897575 4.017045 22 O 2.425589 2.749001 3.364567 2.617102 3.084316 23 O 2.846050 2.646606 3.866290 3.121535 3.627284 16 17 18 19 20 16 H 0.000000 17 H 1.760886 0.000000 18 H 1.769927 1.767240 0.000000 19 O 3.271976 2.515456 2.578010 0.000000 20 O 4.459766 3.865932 3.914509 1.428230 0.000000 21 H 4.899069 4.375098 4.070374 1.869040 0.959270 22 O 3.087453 2.559186 4.126127 3.817239 4.599865 23 O 3.231383 3.366223 4.684492 4.719189 5.449466 21 22 23 21 H 0.000000 22 O 5.449332 0.000000 23 O 6.284717 1.296989 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 -2.401961 0.182810 1.728014 2 6 0 -2.159081 -0.728243 1.185393 3 1 0 -1.772570 -1.454546 1.898504 4 1 0 -3.068720 -1.132875 0.743719 5 6 0 -1.122602 -0.460625 0.104367 6 6 0 0.126932 0.167969 0.727969 7 1 0 0.554384 -0.520040 1.457054 8 1 0 -0.185700 1.054142 1.277251 9 6 0 1.220782 0.592480 -0.232840 10 1 0 0.789609 0.935096 -1.171489 11 6 0 2.145538 1.639144 0.345302 12 1 0 2.575319 1.290520 1.282222 13 1 0 1.582649 2.550835 0.534784 14 1 0 2.951119 1.867329 -0.349155 15 6 0 -0.829803 -1.732342 -0.678094 16 1 0 -0.329398 -2.451957 -0.033101 17 1 0 -0.184352 -1.534480 -1.529068 18 1 0 -1.758575 -2.170304 -1.038469 19 8 0 -1.665136 0.402881 -0.911469 20 8 0 -1.985911 1.676568 -0.350519 21 1 0 -2.942900 1.673988 -0.416581 22 8 0 2.021897 -0.557261 -0.676460 23 8 0 2.616712 -1.167290 0.301415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9346503 0.9052066 0.7499475 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 608.4408753373 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 = 608.4248314111 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r26.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001596 -0.001749 -0.003761 Ang= -0.51 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) = -537.186526378 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0057 = 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 -0.000313857 0.000581196 0.000550382 2 6 -0.000140712 0.000078814 0.000421288 3 1 0.000073073 -0.000463952 0.000589508 4 1 -0.000606933 -0.000197568 -0.000212564 5 6 -0.000364916 0.000118035 -0.000035601 6 6 -0.000273599 0.000074126 -0.000020827 7 1 0.000127152 -0.000540285 0.000704367 8 1 -0.000259199 0.000684126 0.000563029 9 6 0.000291590 -0.000476475 -0.000832991 10 1 -0.000100841 -0.000085203 -0.000783729 11 6 0.000148171 0.000484957 0.000249228 12 1 0.000411414 -0.000071968 0.000688612 13 1 -0.000249244 0.000646293 0.000135832 14 1 0.000589746 0.000150790 -0.000368982 15 6 0.000170795 0.000216291 0.000063847 16 1 0.000272543 -0.000330988 0.000377736 17 1 0.000780824 0.000179289 -0.000890405 18 1 -0.000417738 -0.000390103 -0.000466228 19 8 0.000280537 0.000895815 -0.000560269 20 8 0.002912131 -0.001045956 0.000164294 21 1 -0.002229753 -0.000263271 0.000052104 22 8 -0.001339523 0.000298388 -0.001723681 23 8 0.000238338 -0.000542350 0.001335050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912131 RMS 0.000688127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217068 RMS 0.000610594 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= -2.54D-04 DEPred=-3.85D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9724D-01 Trust test= 6.60D-01 RLast= 1.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00315 0.00325 0.00402 0.00451 Eigenvalues --- 0.00461 0.00554 0.00987 0.03187 0.03955 Eigenvalues --- 0.04196 0.04658 0.04769 0.05523 0.05529 Eigenvalues --- 0.05656 0.05675 0.05686 0.05766 0.05813 Eigenvalues --- 0.06989 0.07733 0.08924 0.12633 0.14810 Eigenvalues --- 0.15874 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16077 Eigenvalues --- 0.16896 0.17672 0.19874 0.22186 0.24991 Eigenvalues --- 0.25884 0.28551 0.29183 0.29388 0.29666 Eigenvalues --- 0.30851 0.34066 0.34096 0.34132 0.34153 Eigenvalues --- 0.34197 0.34211 0.34231 0.34242 0.34269 Eigenvalues --- 0.34317 0.34400 0.34433 0.36190 0.36883 Eigenvalues --- 0.41223 0.54041 0.59026 RFO step: Lambda=-1.45315515D-04 EMin= 2.27521984D-03 Quartic linear search produced a step of -0.24587. Iteration 1 RMS(Cart)= 0.02602713 RMS(Int)= 0.00064052 Iteration 2 RMS(Cart)= 0.00064992 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05576 0.00083 0.00044 0.00119 0.00163 2.05739 R2 2.05749 0.00072 0.00062 0.00065 0.00128 2.05877 R3 2.05819 0.00067 0.00039 0.00095 0.00134 2.05954 R4 2.87495 0.00163 -0.00018 0.00491 0.00473 2.87968 R5 2.89402 -0.00011 -0.00098 0.00206 0.00108 2.89511 R6 2.87539 0.00089 -0.00006 0.00285 0.00279 2.87818 R7 2.72010 -0.00035 0.00046 -0.00098 -0.00052 2.71958 R8 2.05940 0.00087 0.00060 0.00097 0.00157 2.06097 R9 2.05690 0.00091 0.00069 0.00091 0.00160 2.05850 R10 2.86583 0.00092 -0.00054 0.00378 0.00325 2.86908 R11 2.05656 0.00069 0.00025 0.00121 0.00146 2.05801 R12 2.85651 0.00166 0.00010 0.00431 0.00442 2.86092 R13 2.77763 -0.00029 0.00117 -0.00216 -0.00099 2.77664 R14 2.05631 0.00078 0.00048 0.00101 0.00149 2.05779 R15 2.05618 0.00069 0.00058 0.00067 0.00125 2.05743 R16 2.05564 0.00071 0.00046 0.00091 0.00137 2.05701 R17 2.05648 0.00057 0.00052 0.00049 0.00101 2.05749 R18 2.05269 0.00119 0.00066 0.00154 0.00220 2.05489 R19 2.05650 0.00067 0.00047 0.00080 0.00127 2.05778 R20 2.69896 -0.00124 0.00423 -0.00917 -0.00494 2.69403 R21 1.81276 0.00222 0.00113 0.00149 0.00262 1.81538 R22 2.45095 0.00138 0.00299 -0.00309 -0.00010 2.45086 A1 1.88728 -0.00023 0.00067 -0.00220 -0.00153 1.88575 A2 1.90386 -0.00016 -0.00022 -0.00060 -0.00082 1.90304 A3 1.93822 0.00026 -0.00035 0.00190 0.00155 1.93977 A4 1.89047 -0.00012 0.00026 -0.00112 -0.00087 1.88961 A5 1.91866 0.00024 0.00009 0.00114 0.00123 1.91988 A6 1.92431 0.00001 -0.00042 0.00075 0.00034 1.92465 A7 1.91637 0.00025 0.00088 0.00056 0.00145 1.91782 A8 1.92781 0.00052 0.00185 0.00155 0.00341 1.93122 A9 1.92859 0.00006 0.00003 0.00181 0.00184 1.93043 A10 1.97735 -0.00059 -0.00035 -0.00271 -0.00305 1.97430 A11 1.92694 -0.00032 -0.00152 -0.00210 -0.00362 1.92332 A12 1.78340 0.00007 -0.00106 0.00097 -0.00011 1.78329 A13 1.91062 0.00032 -0.00032 -0.00130 -0.00162 1.90900 A14 1.88106 0.00070 0.00107 0.00224 0.00331 1.88437 A15 2.03244 -0.00193 -0.00278 -0.00159 -0.00437 2.02807 A16 1.86402 -0.00034 0.00089 -0.00136 -0.00047 1.86355 A17 1.89407 0.00069 0.00038 -0.00024 0.00014 1.89420 A18 1.87443 0.00067 0.00107 0.00232 0.00339 1.87782 A19 1.92709 0.00029 0.00156 -0.00102 0.00055 1.92764 A20 1.97444 0.00024 0.00048 0.00096 0.00145 1.97589 A21 1.94483 -0.00114 -0.00253 -0.00107 -0.00360 1.94123 A22 1.93293 -0.00019 0.00163 -0.00139 0.00025 1.93319 A23 1.77408 -0.00016 -0.00154 -0.00084 -0.00239 1.77169 A24 1.90035 0.00091 0.00016 0.00319 0.00335 1.90370 A25 1.92741 0.00026 0.00047 0.00049 0.00096 1.92837 A26 1.90741 0.00012 -0.00009 0.00083 0.00074 1.90815 A27 1.93278 0.00003 -0.00078 0.00149 0.00071 1.93349 A28 1.89951 -0.00016 0.00024 -0.00102 -0.00078 1.89873 A29 1.90117 -0.00017 0.00003 -0.00102 -0.00099 1.90017 A30 1.89497 -0.00009 0.00013 -0.00083 -0.00070 1.89426 A31 1.91386 -0.00015 -0.00088 0.00091 0.00003 1.91389 A32 1.94439 -0.00006 -0.00016 -0.00012 -0.00028 1.94411 A33 1.92028 0.00044 0.00017 0.00209 0.00226 1.92254 A34 1.88761 0.00000 0.00006 -0.00084 -0.00078 1.88683 A35 1.89926 -0.00006 0.00019 -0.00021 -0.00002 1.89924 A36 1.89759 -0.00018 0.00063 -0.00190 -0.00127 1.89632 A37 1.92033 -0.00217 -0.00633 0.00539 -0.00094 1.91939 A38 1.76666 -0.00029 -0.00669 0.01091 0.00421 1.77087 A39 1.97177 -0.00098 -0.00419 0.00505 0.00086 1.97262 D1 0.98376 0.00001 0.00187 -0.00715 -0.00528 0.97848 D2 -3.10639 -0.00020 0.00340 -0.00912 -0.00572 -3.11211 D3 -1.14591 0.00021 0.00317 -0.00608 -0.00291 -1.14882 D4 -1.10407 -0.00002 0.00121 -0.00636 -0.00515 -1.10922 D5 1.08897 -0.00023 0.00273 -0.00832 -0.00559 1.08338 D6 3.04944 0.00018 0.00250 -0.00529 -0.00278 3.04666 D7 3.09609 -0.00002 0.00109 -0.00615 -0.00506 3.09103 D8 -0.99406 -0.00023 0.00262 -0.00812 -0.00550 -0.99956 D9 0.96641 0.00018 0.00239 -0.00508 -0.00269 0.96372 D10 1.06200 0.00020 0.00350 -0.02316 -0.01965 1.04235 D11 -0.95916 0.00005 0.00203 -0.02208 -0.02005 -0.97921 D12 -3.06537 -0.00006 0.00168 -0.02576 -0.02408 -3.08945 D13 -1.10246 -0.00024 0.00065 -0.02365 -0.02300 -1.12546 D14 -3.12362 -0.00039 -0.00082 -0.02258 -0.02340 3.13617 D15 1.05336 -0.00051 -0.00117 -0.02626 -0.02743 1.02593 D16 -3.09053 0.00023 0.00313 -0.02190 -0.01878 -3.10931 D17 1.17149 0.00008 0.00166 -0.02083 -0.01917 1.15232 D18 -0.93472 -0.00003 0.00131 -0.02450 -0.02320 -0.95792 D19 -1.17307 -0.00002 0.00347 0.00350 0.00697 -1.16611 D20 3.02108 0.00011 0.00407 0.00403 0.00810 3.02918 D21 0.91529 0.00008 0.00327 0.00509 0.00836 0.92365 D22 0.98513 0.00028 0.00580 0.00343 0.00923 0.99436 D23 -1.10391 0.00041 0.00640 0.00396 0.01037 -1.09354 D24 3.07349 0.00038 0.00560 0.00503 0.01063 3.08412 D25 3.05805 -0.00035 0.00319 0.00021 0.00340 3.06145 D26 0.96901 -0.00022 0.00379 0.00075 0.00453 0.97355 D27 -1.13678 -0.00025 0.00299 0.00181 0.00480 -1.13198 D28 1.10512 -0.00006 0.00335 0.00070 0.00405 1.10917 D29 -1.01831 -0.00020 0.00323 0.00019 0.00342 -1.01489 D30 -3.12655 0.00060 0.00493 0.00380 0.00874 -3.11781 D31 0.58273 0.00004 0.00567 0.01307 0.01873 0.60146 D32 2.76003 0.00020 0.00943 0.01116 0.02059 2.78062 D33 -1.37516 0.00070 0.00806 0.01527 0.02333 -1.35183 D34 2.74706 -0.00039 0.00351 0.00995 0.01347 2.76053 D35 -1.35882 -0.00024 0.00728 0.00804 0.01532 -1.34350 D36 0.78918 0.00027 0.00591 0.01215 0.01806 0.80724 D37 -1.52701 -0.00010 0.00531 0.00943 0.01474 -1.51227 D38 0.65029 0.00005 0.00907 0.00752 0.01660 0.66689 D39 2.79829 0.00056 0.00771 0.01163 0.01934 2.81762 D40 0.96963 -0.00034 -0.00114 -0.00276 -0.00390 0.96573 D41 -1.11940 -0.00038 -0.00167 -0.00233 -0.00400 -1.12340 D42 3.07705 -0.00037 -0.00130 -0.00274 -0.00404 3.07300 D43 -3.13942 0.00007 0.00259 -0.00447 -0.00188 -3.14130 D44 1.05473 0.00004 0.00206 -0.00403 -0.00198 1.05275 D45 -1.03201 0.00005 0.00243 -0.00445 -0.00202 -1.03403 D46 -1.20278 0.00028 0.00168 -0.00446 -0.00278 -1.20557 D47 2.99137 0.00024 0.00115 -0.00403 -0.00288 2.98849 D48 0.90463 0.00026 0.00152 -0.00444 -0.00292 0.90171 D49 -1.05708 0.00007 0.00488 0.01751 0.02239 -1.03469 D50 -3.10982 0.00031 0.00500 0.01962 0.02463 -3.08519 D51 1.13267 0.00023 0.00385 0.02031 0.02416 1.15683 D52 -1.96783 0.00057 -0.00484 0.09094 0.08610 -1.88173 Item Value Threshold Converged? Maximum Force 0.002217 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.132772 0.001800 NO RMS Displacement 0.026015 0.001200 NO Predicted change in Energy=-1.025042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.428847 0.210833 1.709002 2 6 0 -2.180670 -0.702774 1.171367 3 1 0 -1.804996 -1.427480 1.892877 4 1 0 -3.086828 -1.107450 0.720911 5 6 0 -1.129477 -0.441414 0.099528 6 6 0 0.112860 0.193868 0.732072 7 1 0 0.520385 -0.480889 1.485781 8 1 0 -0.200616 1.096639 1.254889 9 6 0 1.228016 0.580495 -0.222932 10 1 0 0.815605 0.917372 -1.172915 11 6 0 2.171806 1.616380 0.349960 12 1 0 2.581652 1.274966 1.299301 13 1 0 1.629186 2.545530 0.516133 14 1 0 2.992549 1.813205 -0.337443 15 6 0 -0.821179 -1.717355 -0.672914 16 1 0 -0.332736 -2.434620 -0.015351 17 1 0 -0.158044 -1.522325 -1.512355 18 1 0 -1.741946 -2.158392 -1.051648 19 8 0 -1.657058 0.415996 -0.928881 20 8 0 -1.977649 1.692682 -0.381452 21 1 0 -2.937907 1.664993 -0.382026 22 8 0 2.002680 -0.596185 -0.640384 23 8 0 2.548710 -1.223218 0.354970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088724 0.000000 3 H 1.762688 1.089452 0.000000 4 H 1.774016 1.089860 1.766074 0.000000 5 C 2.168915 1.523862 2.155169 2.158922 0.000000 6 C 2.723041 2.501445 2.766660 3.454209 1.532024 7 H 3.037479 2.728331 2.543454 3.740266 2.155296 8 H 2.440469 2.676842 3.058143 3.670608 2.136176 9 C 4.152308 3.899999 4.208060 4.728411 2.589604 10 H 4.396716 4.134997 4.665293 4.787010 2.692351 11 C 4.998857 4.999724 5.240289 5.933809 3.898167 12 H 5.138612 5.158250 5.186350 6.175930 4.261208 13 H 4.831292 5.049339 5.428981 5.968835 4.087250 14 H 6.012244 5.947173 6.204257 6.827091 4.718618 15 C 3.460639 2.505786 2.763188 2.729084 1.523069 16 H 3.790184 2.796865 2.612129 3.144596 2.149620 17 H 4.305522 3.459052 3.783788 3.706396 2.170304 18 H 3.702195 2.693158 3.034541 2.460723 2.156001 19 O 2.756116 2.436567 3.373812 2.662132 1.439138 20 O 2.601817 2.861935 3.864944 3.207213 2.346295 21 H 2.597329 2.931341 4.002757 2.987488 2.817670 22 O 5.080288 4.560069 4.648318 5.293167 3.222086 23 O 5.354061 4.827463 4.621865 5.648593 3.769022 6 7 8 9 10 6 C 0.000000 7 H 1.090619 0.000000 8 H 1.089311 1.749785 0.000000 9 C 1.518251 2.132365 2.119280 0.000000 10 H 2.155524 3.018436 2.638005 1.089053 0.000000 11 C 2.531563 2.901003 2.591797 1.513936 2.155699 12 H 2.754171 2.714152 2.788330 2.152165 3.059191 13 H 2.806455 3.365838 2.448105 2.137409 2.483082 14 H 3.472568 3.833877 3.639408 2.155520 2.497923 15 C 2.549350 2.826412 3.466999 3.111559 3.141791 16 H 2.768781 2.607351 3.755097 3.401463 3.727532 17 H 2.838338 3.245562 3.810305 2.829421 2.648648 18 H 3.486415 3.790872 4.276803 4.124190 4.002012 19 O 2.437358 3.372870 2.711706 2.974739 2.534757 20 O 2.802964 3.801466 2.488117 3.396818 3.004960 21 H 3.565474 4.478091 3.239642 4.307709 3.908106 22 O 2.465612 2.594431 3.363365 1.469336 1.995894 23 O 2.843185 2.438009 3.708150 2.309022 3.149636 11 12 13 14 15 11 C 0.000000 12 H 1.088938 0.000000 13 H 1.088747 1.770558 0.000000 14 H 1.088523 1.771290 1.767386 0.000000 15 C 4.595434 4.941951 5.058687 5.207871 0.000000 16 H 4.776692 4.897244 5.378988 5.404191 1.088776 17 H 4.329883 4.820392 4.884301 4.736287 1.087403 18 H 5.615235 6.000701 5.995778 6.220862 1.088929 19 O 4.211479 4.865109 4.174012 4.890893 2.305515 20 O 4.214115 4.877155 3.813433 4.971855 3.612578 21 H 5.162106 5.783123 4.737128 5.932476 4.000679 22 O 2.429985 2.756591 3.368591 2.622361 3.038464 23 O 2.864506 2.670912 3.882648 3.145837 3.557649 16 17 18 19 20 16 H 0.000000 17 H 1.761765 0.000000 18 H 1.770900 1.767930 0.000000 19 O 3.273282 2.518844 2.578712 0.000000 20 O 4.458070 3.863441 3.916056 1.425617 0.000000 21 H 4.871159 4.377703 4.061649 1.870727 0.960657 22 O 3.037215 2.507349 4.078217 3.808073 4.598802 23 O 3.147596 3.301951 4.611166 4.692949 5.434400 21 22 23 21 H 0.000000 22 O 5.439585 0.000000 23 O 6.244028 1.296938 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 -2.407619 0.161131 1.730460 2 6 0 -2.152219 -0.743440 1.181058 3 1 0 -1.759210 -1.470052 1.891329 4 1 0 -3.057178 -1.156208 0.735561 5 6 0 -1.115676 -0.456578 0.101500 6 6 0 0.124050 0.189635 0.728066 7 1 0 0.548536 -0.486914 1.470726 8 1 0 -0.196639 1.082606 1.263194 9 6 0 1.223987 0.601462 -0.234027 10 1 0 0.797327 0.942093 -1.176347 11 6 0 2.159034 1.644638 0.339973 12 1 0 2.583186 1.299442 1.281631 13 1 0 1.605254 2.564370 0.521053 14 1 0 2.969953 1.859867 -0.353546 15 6 0 -0.797503 -1.720218 -0.686992 16 1 0 -0.292493 -2.437165 -0.041713 17 1 0 -0.145683 -1.507459 -1.530977 18 1 0 -1.715836 -2.170271 -1.061001 19 8 0 -1.665524 0.403685 -0.912764 20 8 0 -1.998279 1.670166 -0.349131 21 1 0 -2.958016 1.629033 -0.340396 22 8 0 2.010674 -0.559978 -0.671209 23 8 0 2.575428 -1.189306 0.312175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9307845 0.9112224 0.7533762 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 608.9454772034 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 = 608.9293689598 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r26.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000641 0.000526 -0.000448 Ang= -0.11 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) = -537.186609784 A.U. after 16 cycles NFock= 16 Conv=0.44D-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 -0.000023658 0.000267003 0.000307622 2 6 0.000184215 0.000030088 -0.000297997 3 1 0.000042260 -0.000113422 0.000158796 4 1 -0.000210265 -0.000091497 -0.000163464 5 6 0.000474233 -0.000280116 0.000115602 6 6 0.000151462 -0.000138440 0.000301563 7 1 0.000128580 -0.000151404 0.000184319 8 1 -0.000108774 0.000217693 0.000001254 9 6 -0.000349532 -0.000014087 -0.000076441 10 1 -0.000034356 0.000042224 -0.000202453 11 6 -0.000024546 -0.000263709 0.000071221 12 1 0.000151442 -0.000078841 0.000266640 13 1 -0.000159319 0.000187398 0.000038988 14 1 0.000152827 -0.000028816 -0.000179061 15 6 -0.000265023 0.000104685 0.000112250 16 1 0.000127564 -0.000108025 0.000142992 17 1 -0.000011138 0.000021937 -0.000180732 18 1 -0.000245944 -0.000078100 -0.000092429 19 8 -0.000172947 0.000358032 -0.000383058 20 8 0.001040399 -0.000148798 0.000064145 21 1 -0.001075100 -0.000015610 -0.000078451 22 8 -0.000322979 0.000710708 -0.001425405 23 8 0.000550597 -0.000428904 0.001314100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425405 RMS 0.000363938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448604 RMS 0.000237148 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= -8.34D-05 DEPred=-1.03D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9906D-01 Trust test= 8.14D-01 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.00314 0.00320 0.00400 0.00453 Eigenvalues --- 0.00494 0.00607 0.01015 0.03338 0.03958 Eigenvalues --- 0.04183 0.04692 0.04773 0.05509 0.05518 Eigenvalues --- 0.05648 0.05665 0.05675 0.05789 0.05806 Eigenvalues --- 0.07170 0.07819 0.08885 0.12611 0.14906 Eigenvalues --- 0.15906 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16075 0.16115 Eigenvalues --- 0.16924 0.18342 0.19882 0.22661 0.25233 Eigenvalues --- 0.26019 0.28193 0.29166 0.29385 0.29604 Eigenvalues --- 0.31039 0.34013 0.34099 0.34141 0.34155 Eigenvalues --- 0.34197 0.34215 0.34231 0.34241 0.34276 Eigenvalues --- 0.34305 0.34358 0.34407 0.34855 0.36123 Eigenvalues --- 0.40966 0.52769 0.60033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.16042466D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83499 0.16501 Iteration 1 RMS(Cart)= 0.00806662 RMS(Int)= 0.00002729 Iteration 2 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00038 -0.00027 0.00132 0.00105 2.05844 R2 2.05877 0.00019 -0.00021 0.00085 0.00064 2.05940 R3 2.05954 0.00028 -0.00022 0.00100 0.00078 2.06032 R4 2.87968 -0.00001 -0.00078 0.00117 0.00039 2.88007 R5 2.89511 0.00025 -0.00018 0.00072 0.00054 2.89564 R6 2.87818 -0.00002 -0.00046 0.00062 0.00016 2.87835 R7 2.71958 0.00048 0.00009 0.00080 0.00089 2.72047 R8 2.06097 0.00027 -0.00026 0.00109 0.00083 2.06180 R9 2.05850 0.00021 -0.00026 0.00099 0.00073 2.05923 R10 2.86908 0.00013 -0.00054 0.00104 0.00050 2.86958 R11 2.05801 0.00020 -0.00024 0.00085 0.00061 2.05863 R12 2.86092 0.00002 -0.00073 0.00121 0.00048 2.86141 R13 2.77664 -0.00007 0.00016 -0.00032 -0.00016 2.77648 R14 2.05779 0.00031 -0.00025 0.00114 0.00089 2.05869 R15 2.05743 0.00025 -0.00021 0.00094 0.00074 2.05817 R16 2.05701 0.00022 -0.00023 0.00091 0.00068 2.05769 R17 2.05749 0.00022 -0.00017 0.00080 0.00064 2.05813 R18 2.05489 0.00014 -0.00036 0.00098 0.00062 2.05551 R19 2.05778 0.00027 -0.00021 0.00099 0.00078 2.05855 R20 2.69403 -0.00015 0.00082 -0.00107 -0.00026 2.69377 R21 1.81538 0.00108 -0.00043 0.00237 0.00194 1.81732 R22 2.45086 0.00145 0.00002 0.00215 0.00216 2.45302 A1 1.88575 -0.00009 0.00025 -0.00092 -0.00067 1.88508 A2 1.90304 0.00003 0.00014 0.00015 0.00028 1.90332 A3 1.93977 0.00008 -0.00026 0.00074 0.00048 1.94025 A4 1.88961 0.00002 0.00014 -0.00013 0.00001 1.88962 A5 1.91988 0.00004 -0.00020 0.00039 0.00019 1.92008 A6 1.92465 -0.00008 -0.00006 -0.00026 -0.00032 1.92433 A7 1.91782 -0.00019 -0.00024 -0.00028 -0.00052 1.91729 A8 1.93122 -0.00016 -0.00056 0.00045 -0.00011 1.93111 A9 1.93043 0.00009 -0.00030 -0.00012 -0.00042 1.93001 A10 1.97430 0.00043 0.00050 0.00187 0.00237 1.97667 A11 1.92332 -0.00003 0.00060 -0.00123 -0.00063 1.92269 A12 1.78329 -0.00013 0.00002 -0.00074 -0.00072 1.78257 A13 1.90900 0.00005 0.00027 0.00121 0.00147 1.91047 A14 1.88437 -0.00015 -0.00055 -0.00096 -0.00151 1.88286 A15 2.02807 0.00015 0.00072 -0.00121 -0.00049 2.02758 A16 1.86355 0.00005 0.00008 0.00036 0.00044 1.86398 A17 1.89420 -0.00002 -0.00002 0.00140 0.00138 1.89558 A18 1.87782 -0.00010 -0.00056 -0.00073 -0.00129 1.87653 A19 1.92764 0.00001 -0.00009 0.00141 0.00132 1.92896 A20 1.97589 -0.00017 -0.00024 -0.00074 -0.00098 1.97491 A21 1.94123 0.00035 0.00059 -0.00046 0.00013 1.94136 A22 1.93319 0.00014 -0.00004 0.00112 0.00108 1.93426 A23 1.77169 0.00003 0.00039 0.00011 0.00051 1.77220 A24 1.90370 -0.00034 -0.00055 -0.00136 -0.00192 1.90178 A25 1.92837 0.00008 -0.00016 0.00071 0.00055 1.92892 A26 1.90815 -0.00004 -0.00012 0.00001 -0.00011 1.90804 A27 1.93349 -0.00012 -0.00012 -0.00055 -0.00067 1.93282 A28 1.89873 0.00000 0.00013 -0.00003 0.00010 1.89883 A29 1.90017 0.00001 0.00016 -0.00028 -0.00012 1.90006 A30 1.89426 0.00007 0.00012 0.00014 0.00025 1.89452 A31 1.91389 -0.00003 0.00000 -0.00014 -0.00014 1.91374 A32 1.94411 0.00005 0.00005 0.00007 0.00012 1.94423 A33 1.92254 -0.00006 -0.00037 0.00024 -0.00014 1.92240 A34 1.88683 0.00003 0.00013 0.00016 0.00029 1.88712 A35 1.89924 0.00005 0.00000 0.00030 0.00030 1.89954 A36 1.89632 -0.00003 0.00021 -0.00062 -0.00041 1.89591 A37 1.91939 -0.00003 0.00016 -0.00146 -0.00131 1.91808 A38 1.77087 -0.00003 -0.00069 -0.00015 -0.00084 1.77003 A39 1.97262 -0.00082 -0.00014 -0.00297 -0.00311 1.96951 D1 0.97848 -0.00018 0.00087 -0.00889 -0.00802 0.97046 D2 -3.11211 0.00011 0.00094 -0.00637 -0.00542 -3.11753 D3 -1.14882 -0.00008 0.00048 -0.00708 -0.00660 -1.15542 D4 -1.10922 -0.00015 0.00085 -0.00846 -0.00761 -1.11683 D5 1.08338 0.00015 0.00092 -0.00594 -0.00502 1.07836 D6 3.04666 -0.00005 0.00046 -0.00665 -0.00619 3.04047 D7 3.09103 -0.00014 0.00083 -0.00839 -0.00755 3.08347 D8 -0.99956 0.00015 0.00091 -0.00587 -0.00496 -1.00452 D9 0.96372 -0.00004 0.00044 -0.00658 -0.00613 0.95759 D10 1.04235 -0.00001 0.00324 0.00480 0.00804 1.05039 D11 -0.97921 -0.00002 0.00331 0.00427 0.00758 -0.97164 D12 -3.08945 0.00012 0.00397 0.00677 0.01074 -3.07871 D13 -1.12546 0.00003 0.00380 0.00307 0.00686 -1.11860 D14 3.13617 0.00002 0.00386 0.00253 0.00639 -3.14063 D15 1.02593 0.00017 0.00453 0.00503 0.00956 1.03549 D16 -3.10931 -0.00004 0.00310 0.00366 0.00676 -3.10255 D17 1.15232 -0.00005 0.00316 0.00312 0.00629 1.15861 D18 -0.95792 0.00010 0.00383 0.00562 0.00945 -0.94846 D19 -1.16611 -0.00001 -0.00115 -0.00552 -0.00667 -1.17278 D20 3.02918 -0.00005 -0.00134 -0.00568 -0.00702 3.02216 D21 0.92365 0.00000 -0.00138 -0.00510 -0.00648 0.91717 D22 0.99436 -0.00007 -0.00152 -0.00417 -0.00569 0.98867 D23 -1.09354 -0.00011 -0.00171 -0.00432 -0.00603 -1.09957 D24 3.08412 -0.00006 -0.00175 -0.00374 -0.00550 3.07862 D25 3.06145 0.00002 -0.00056 -0.00519 -0.00575 3.05570 D26 0.97355 -0.00002 -0.00075 -0.00534 -0.00609 0.96746 D27 -1.13198 0.00003 -0.00079 -0.00476 -0.00555 -1.13754 D28 1.10917 -0.00009 -0.00067 -0.00535 -0.00602 1.10316 D29 -1.01489 0.00011 -0.00056 -0.00409 -0.00466 -1.01955 D30 -3.11781 -0.00030 -0.00144 -0.00528 -0.00672 -3.12454 D31 0.60146 -0.00011 -0.00309 -0.00523 -0.00832 0.59314 D32 2.78062 -0.00004 -0.00340 -0.00321 -0.00660 2.77402 D33 -1.35183 -0.00034 -0.00385 -0.00591 -0.00976 -1.36159 D34 2.76053 0.00007 -0.00222 -0.00336 -0.00559 2.75495 D35 -1.34350 0.00013 -0.00253 -0.00134 -0.00387 -1.34736 D36 0.80724 -0.00017 -0.00298 -0.00405 -0.00703 0.80022 D37 -1.51227 0.00007 -0.00243 -0.00262 -0.00505 -1.51732 D38 0.66689 0.00014 -0.00274 -0.00059 -0.00333 0.66356 D39 2.81762 -0.00017 -0.00319 -0.00330 -0.00649 2.81113 D40 0.96573 0.00004 0.00064 -0.00165 -0.00100 0.96472 D41 -1.12340 0.00002 0.00066 -0.00206 -0.00140 -1.12480 D42 3.07300 0.00003 0.00067 -0.00189 -0.00123 3.07178 D43 -3.14130 0.00004 0.00031 0.00054 0.00085 -3.14045 D44 1.05275 0.00002 0.00033 0.00013 0.00045 1.05321 D45 -1.03403 0.00003 0.00033 0.00029 0.00063 -1.03340 D46 -1.20557 -0.00004 0.00046 0.00051 0.00097 -1.20459 D47 2.98849 -0.00006 0.00048 0.00010 0.00058 2.98907 D48 0.90171 -0.00005 0.00048 0.00027 0.00075 0.90246 D49 -1.03469 0.00007 -0.00369 -0.00046 -0.00416 -1.03885 D50 -3.08519 -0.00011 -0.00406 -0.00196 -0.00602 -3.09121 D51 1.15683 -0.00015 -0.00399 -0.00273 -0.00672 1.15011 D52 -1.88173 -0.00014 -0.01421 0.00441 -0.00980 -1.89153 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.029064 0.001800 NO RMS Displacement 0.008075 0.001200 NO Predicted change in Energy=-1.560196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420525 0.214869 1.713106 2 6 0 -2.181253 -0.699288 1.171258 3 1 0 -1.812330 -1.430365 1.890329 4 1 0 -3.091657 -1.093781 0.719331 5 6 0 -1.127932 -0.444233 0.099695 6 6 0 0.116489 0.186869 0.733017 7 1 0 0.526273 -0.491254 1.483108 8 1 0 -0.196709 1.087581 1.260331 9 6 0 1.228347 0.580462 -0.223410 10 1 0 0.813953 0.916306 -1.173268 11 6 0 2.168106 1.619364 0.351319 12 1 0 2.580376 1.278071 1.300196 13 1 0 1.621366 2.546216 0.519365 14 1 0 2.987773 1.820599 -0.336661 15 6 0 -0.827256 -1.722123 -0.672701 16 1 0 -0.337244 -2.440015 -0.016434 17 1 0 -0.168069 -1.530072 -1.516349 18 1 0 -1.751641 -2.161012 -1.046266 19 8 0 -1.651071 0.415531 -0.929676 20 8 0 -1.972162 1.690882 -0.379793 21 1 0 -2.933467 1.667088 -0.392531 22 8 0 2.010039 -0.591185 -0.641622 23 8 0 2.564090 -1.209650 0.356148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089281 0.000000 3 H 1.762982 1.089790 0.000000 4 H 1.774985 1.090274 1.766693 0.000000 5 C 2.169863 1.524069 2.155743 2.159185 0.000000 6 C 2.719889 2.501389 2.770408 3.454338 1.532308 7 H 3.038936 2.733355 2.552807 3.746441 2.156951 8 H 2.431458 2.671938 3.057316 3.664935 2.135581 9 C 4.147050 3.899774 4.213910 4.728033 2.589681 10 H 4.391471 4.132579 4.667960 4.782904 2.691174 11 C 4.988247 4.996536 5.245309 5.929730 3.896872 12 H 5.129318 5.157488 5.194203 6.175358 4.261347 13 H 4.816334 5.041644 5.429825 5.958368 4.083815 14 H 6.002466 5.944954 6.210414 6.824090 4.717934 15 C 3.461577 2.505930 2.761270 2.731314 1.523156 16 H 3.792068 2.800199 2.613621 3.152854 2.149842 17 H 4.306710 3.459241 3.784044 3.706209 2.170710 18 H 3.702209 2.690468 3.026733 2.460073 2.156286 19 O 2.759823 2.436768 3.374280 2.659424 1.439609 20 O 2.599975 2.856990 3.862795 3.196199 2.345496 21 H 2.608784 2.934450 4.007819 2.980547 2.821333 22 O 5.081767 4.567839 4.661062 5.303970 3.227693 23 O 5.358822 4.841813 4.642787 5.668580 3.779240 6 7 8 9 10 6 C 0.000000 7 H 1.091060 0.000000 8 H 1.089695 1.750729 0.000000 9 C 1.518518 2.133937 2.118830 0.000000 10 H 2.156955 3.019986 2.640677 1.089377 0.000000 11 C 2.531180 2.903665 2.588715 1.514192 2.156939 12 H 2.753753 2.717223 2.783896 2.153141 3.060907 13 H 2.806567 3.369606 2.445821 2.137842 2.484658 14 H 3.472399 3.836040 3.637117 2.155538 2.498629 15 C 2.551655 2.827471 3.468233 3.119177 3.147291 16 H 2.769128 2.606138 3.754173 3.408401 3.732079 17 H 2.844029 3.249306 3.816134 2.841834 2.658352 18 H 3.488309 3.791400 4.276863 4.131961 4.008527 19 O 2.437437 3.374109 2.713476 2.969354 2.527144 20 O 2.804080 3.804510 2.491227 3.391276 2.998668 21 H 3.572133 4.488459 3.249249 4.304655 3.900817 22 O 2.465873 2.593458 3.362352 1.469251 1.996446 23 O 2.843070 2.436971 3.703624 2.307509 3.149886 11 12 13 14 15 11 C 0.000000 12 H 1.089411 0.000000 13 H 1.089136 1.771324 0.000000 14 H 1.088883 1.771895 1.768154 0.000000 15 C 4.602863 4.950297 5.063150 5.217111 0.000000 16 H 4.784410 4.906137 5.383840 5.413974 1.089114 17 H 4.343367 4.834515 4.895133 4.751630 1.087729 18 H 5.622180 6.008290 5.998864 6.230474 1.089340 19 O 4.204316 4.860190 4.165139 4.883109 2.305270 20 O 4.204933 4.870152 3.801779 4.961819 3.611815 21 H 5.155738 5.780927 4.727676 5.923493 4.000170 22 O 2.428465 2.755006 3.367824 2.620241 3.054542 23 O 2.856597 2.660873 3.875809 3.137180 3.580836 16 17 18 19 20 16 H 0.000000 17 H 1.762488 0.000000 18 H 1.771699 1.768266 0.000000 19 O 3.273270 2.515720 2.581139 0.000000 20 O 4.457499 3.862778 3.915342 1.425479 0.000000 21 H 4.873409 4.374039 4.059363 1.870684 0.961683 22 O 3.052666 2.528004 4.096136 3.807909 4.597206 23 O 3.173382 3.327702 4.636528 4.697035 5.434361 21 22 23 21 H 0.000000 22 O 5.440596 0.000000 23 O 6.249741 1.298082 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 -2.401245 0.172144 1.734568 2 6 0 -2.157206 -0.734219 1.181863 3 1 0 -1.772656 -1.467586 1.890338 4 1 0 -3.067673 -1.134936 0.735574 5 6 0 -1.117901 -0.457344 0.102061 6 6 0 0.125725 0.182112 0.728526 7 1 0 0.550849 -0.498123 1.468094 8 1 0 -0.192230 1.074321 1.267325 9 6 0 1.223172 0.597125 -0.235461 10 1 0 0.795266 0.936895 -1.177903 11 6 0 2.156948 1.641393 0.339295 12 1 0 2.582781 1.296160 1.280728 13 1 0 1.601493 2.560359 0.521476 14 1 0 2.967174 1.858272 -0.355085 15 6 0 -0.810709 -1.724589 -0.685166 16 1 0 -0.305879 -2.442814 -0.040598 17 1 0 -0.162438 -1.517302 -1.533653 18 1 0 -1.733848 -2.170574 -1.053370 19 8 0 -1.661293 0.405774 -0.913924 20 8 0 -1.991154 1.672284 -0.349004 21 1 0 -2.952207 1.637624 -0.352192 22 8 0 2.013756 -0.561634 -0.672442 23 8 0 2.584997 -1.182837 0.313869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9321566 0.9096965 0.7527608 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 608.7686838845 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 = 608.7525916080 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r26.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000503 -0.000031 0.000726 Ang= 0.10 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) = -537.186624207 A.U. after 15 cycles NFock= 15 Conv=0.32D-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 0.000020177 -0.000046134 0.000014477 2 6 0.000050519 0.000041559 -0.000080342 3 1 0.000010713 -0.000016162 -0.000021636 4 1 0.000000136 -0.000014167 -0.000017472 5 6 0.000131688 -0.000188145 0.000041471 6 6 -0.000057103 0.000043881 0.000107997 7 1 0.000020942 0.000046431 -0.000080432 8 1 -0.000022781 -0.000014324 -0.000027676 9 6 0.000044225 -0.000089087 0.000016184 10 1 -0.000003855 0.000025425 0.000094377 11 6 -0.000034373 0.000075658 0.000023816 12 1 -0.000035335 -0.000016722 -0.000047785 13 1 0.000000320 -0.000000742 -0.000005083 14 1 -0.000008734 -0.000017485 -0.000008588 15 6 -0.000010611 0.000013926 0.000191805 16 1 0.000014677 0.000000184 -0.000018408 17 1 0.000008939 0.000045101 -0.000009033 18 1 0.000010617 0.000023263 0.000000751 19 8 -0.000080633 0.000133417 -0.000074396 20 8 -0.000070242 0.000036316 -0.000052895 21 1 -0.000008953 0.000057804 -0.000004120 22 8 -0.000239506 0.000141587 -0.000388899 23 8 0.000259175 -0.000281582 0.000345885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388899 RMS 0.000101135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511693 RMS 0.000078488 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= -1.44D-05 DEPred=-1.56D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 8.4853D-01 1.3576D-01 Trust test= 9.24D-01 RLast= 4.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00243 0.00299 0.00319 0.00432 0.00453 Eigenvalues --- 0.00495 0.00598 0.00998 0.03423 0.04004 Eigenvalues --- 0.04351 0.04717 0.04778 0.05482 0.05518 Eigenvalues --- 0.05647 0.05668 0.05672 0.05804 0.05862 Eigenvalues --- 0.07164 0.07846 0.08881 0.12596 0.14818 Eigenvalues --- 0.15913 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.16083 0.16156 Eigenvalues --- 0.17018 0.18472 0.19848 0.22725 0.25924 Eigenvalues --- 0.26147 0.28798 0.29271 0.29423 0.30056 Eigenvalues --- 0.31201 0.33768 0.34094 0.34150 0.34158 Eigenvalues --- 0.34199 0.34219 0.34232 0.34238 0.34248 Eigenvalues --- 0.34312 0.34349 0.34621 0.35081 0.36627 Eigenvalues --- 0.42071 0.51511 0.57343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.31910402D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90967 0.07267 0.01766 Iteration 1 RMS(Cart)= 0.00402446 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 -0.00004 -0.00012 0.00022 0.00009 2.05854 R2 2.05940 0.00000 -0.00008 0.00019 0.00011 2.05951 R3 2.06032 0.00001 -0.00009 0.00026 0.00017 2.06049 R4 2.88007 -0.00012 -0.00012 -0.00018 -0.00030 2.87977 R5 2.89564 -0.00009 -0.00007 -0.00015 -0.00022 2.89542 R6 2.87835 -0.00015 -0.00006 -0.00037 -0.00044 2.87791 R7 2.72047 0.00029 -0.00007 0.00088 0.00080 2.72127 R8 2.06180 -0.00008 -0.00010 0.00005 -0.00005 2.06175 R9 2.05923 -0.00002 -0.00009 0.00018 0.00008 2.05931 R10 2.86958 -0.00007 -0.00010 -0.00004 -0.00015 2.86944 R11 2.05863 -0.00007 -0.00008 0.00000 -0.00008 2.05854 R12 2.86141 -0.00004 -0.00012 0.00012 -0.00001 2.86140 R13 2.77648 0.00013 0.00003 0.00025 0.00028 2.77676 R14 2.05869 -0.00005 -0.00011 0.00013 0.00003 2.05871 R15 2.05817 0.00000 -0.00009 0.00021 0.00012 2.05829 R16 2.05769 0.00000 -0.00009 0.00019 0.00011 2.05780 R17 2.05813 0.00000 -0.00008 0.00017 0.00010 2.05823 R18 2.05551 0.00002 -0.00009 0.00027 0.00017 2.05568 R19 2.05855 -0.00002 -0.00009 0.00018 0.00008 2.05864 R20 2.69377 0.00008 0.00011 -0.00007 0.00004 2.69381 R21 1.81732 0.00001 -0.00022 0.00057 0.00035 1.81767 R22 2.45302 0.00051 -0.00019 0.00128 0.00109 2.45411 A1 1.88508 0.00000 0.00009 -0.00024 -0.00015 1.88492 A2 1.90332 0.00001 -0.00001 0.00028 0.00027 1.90358 A3 1.94025 0.00004 -0.00007 0.00047 0.00040 1.94065 A4 1.88962 0.00001 0.00001 -0.00011 -0.00009 1.88953 A5 1.92008 -0.00004 -0.00004 -0.00022 -0.00026 1.91981 A6 1.92433 -0.00002 0.00002 -0.00019 -0.00017 1.92417 A7 1.91729 0.00007 0.00002 0.00021 0.00023 1.91752 A8 1.93111 -0.00003 -0.00005 -0.00040 -0.00045 1.93066 A9 1.93001 -0.00002 0.00001 0.00019 0.00020 1.93020 A10 1.97667 -0.00009 -0.00016 -0.00028 -0.00044 1.97623 A11 1.92269 0.00002 0.00012 0.00019 0.00032 1.92301 A12 1.78257 0.00004 0.00007 0.00008 0.00015 1.78272 A13 1.91047 0.00008 -0.00010 0.00032 0.00021 1.91068 A14 1.88286 0.00005 0.00008 0.00024 0.00032 1.88318 A15 2.02758 -0.00020 0.00012 -0.00125 -0.00113 2.02645 A16 1.86398 -0.00001 -0.00003 0.00056 0.00053 1.86451 A17 1.89558 0.00000 -0.00013 -0.00028 -0.00040 1.89517 A18 1.87653 0.00010 0.00006 0.00057 0.00063 1.87716 A19 1.92896 -0.00003 -0.00013 -0.00031 -0.00044 1.92853 A20 1.97491 0.00001 0.00006 -0.00002 0.00004 1.97495 A21 1.94136 -0.00002 0.00005 0.00016 0.00022 1.94158 A22 1.93426 -0.00002 -0.00010 -0.00014 -0.00024 1.93402 A23 1.77220 -0.00001 0.00000 -0.00002 -0.00002 1.77217 A24 1.90178 0.00006 0.00011 0.00034 0.00045 1.90223 A25 1.92892 -0.00005 -0.00007 -0.00013 -0.00020 1.92873 A26 1.90804 0.00001 0.00000 0.00009 0.00009 1.90813 A27 1.93282 -0.00002 0.00005 -0.00030 -0.00026 1.93257 A28 1.89883 0.00002 0.00000 0.00016 0.00016 1.89900 A29 1.90006 0.00003 0.00003 0.00004 0.00007 1.90012 A30 1.89452 0.00001 -0.00001 0.00016 0.00015 1.89466 A31 1.91374 0.00004 0.00001 0.00022 0.00023 1.91397 A32 1.94423 -0.00007 -0.00001 -0.00045 -0.00045 1.94377 A33 1.92240 -0.00001 -0.00003 0.00000 -0.00003 1.92237 A34 1.88712 0.00001 -0.00001 0.00008 0.00007 1.88719 A35 1.89954 0.00001 -0.00003 0.00029 0.00026 1.89980 A36 1.89591 0.00002 0.00006 -0.00012 -0.00006 1.89585 A37 1.91808 0.00027 0.00013 0.00055 0.00068 1.91877 A38 1.77003 0.00009 0.00000 0.00037 0.00037 1.77040 A39 1.96951 0.00017 0.00027 -0.00022 0.00005 1.96956 D1 0.97046 0.00003 0.00082 -0.00407 -0.00325 0.96721 D2 -3.11753 -0.00005 0.00059 -0.00456 -0.00397 -3.12150 D3 -1.15542 -0.00003 0.00065 -0.00458 -0.00393 -1.15935 D4 -1.11683 0.00003 0.00078 -0.00393 -0.00315 -1.11998 D5 1.07836 -0.00005 0.00055 -0.00442 -0.00387 1.07449 D6 3.04047 -0.00003 0.00061 -0.00443 -0.00382 3.03664 D7 3.08347 0.00005 0.00077 -0.00354 -0.00276 3.08071 D8 -1.00452 -0.00003 0.00055 -0.00403 -0.00349 -1.00801 D9 0.95759 0.00000 0.00060 -0.00404 -0.00344 0.95415 D10 1.05039 0.00000 -0.00038 -0.00381 -0.00419 1.04620 D11 -0.97164 -0.00005 -0.00033 -0.00477 -0.00510 -0.97673 D12 -3.07871 -0.00008 -0.00054 -0.00486 -0.00540 -3.08411 D13 -1.11860 0.00005 -0.00021 -0.00324 -0.00346 -1.12206 D14 -3.14063 0.00000 -0.00016 -0.00420 -0.00437 3.13819 D15 1.03549 -0.00003 -0.00038 -0.00429 -0.00467 1.03081 D16 -3.10255 0.00004 -0.00028 -0.00331 -0.00358 -3.10613 D17 1.15861 -0.00002 -0.00023 -0.00426 -0.00449 1.15412 D18 -0.94846 -0.00004 -0.00044 -0.00436 -0.00480 -0.95326 D19 -1.17278 -0.00002 0.00048 -0.00207 -0.00159 -1.17438 D20 3.02216 -0.00001 0.00049 -0.00203 -0.00154 3.02062 D21 0.91717 0.00001 0.00044 -0.00159 -0.00115 0.91602 D22 0.98867 -0.00001 0.00035 -0.00231 -0.00196 0.98671 D23 -1.09957 -0.00001 0.00036 -0.00227 -0.00191 -1.10148 D24 3.07862 0.00001 0.00031 -0.00183 -0.00152 3.07710 D25 3.05570 -0.00001 0.00046 -0.00217 -0.00171 3.05399 D26 0.96746 0.00000 0.00047 -0.00212 -0.00165 0.96580 D27 -1.13754 0.00002 0.00042 -0.00168 -0.00126 -1.13880 D28 1.10316 0.00003 0.00047 -0.00136 -0.00089 1.10226 D29 -1.01955 -0.00006 0.00036 -0.00188 -0.00152 -1.02107 D30 -3.12454 0.00001 0.00045 -0.00169 -0.00124 -3.12578 D31 0.59314 0.00003 0.00042 0.00291 0.00333 0.59647 D32 2.77402 -0.00001 0.00023 0.00246 0.00269 2.77671 D33 -1.36159 0.00006 0.00047 0.00301 0.00348 -1.35811 D34 2.75495 -0.00001 0.00027 0.00218 0.00245 2.75739 D35 -1.34736 -0.00005 0.00008 0.00173 0.00181 -1.34555 D36 0.80022 0.00003 0.00032 0.00228 0.00260 0.80282 D37 -1.51732 0.00003 0.00020 0.00299 0.00319 -1.51413 D38 0.66356 -0.00001 0.00001 0.00255 0.00255 0.66611 D39 2.81113 0.00006 0.00024 0.00310 0.00334 2.81447 D40 0.96472 0.00003 0.00016 0.00009 0.00025 0.96497 D41 -1.12480 0.00002 0.00020 -0.00009 0.00011 -1.12469 D42 3.07178 0.00002 0.00018 -0.00015 0.00003 3.07181 D43 -3.14045 -0.00002 -0.00004 -0.00045 -0.00049 -3.14095 D44 1.05321 -0.00002 -0.00001 -0.00062 -0.00063 1.05258 D45 -1.03340 -0.00003 -0.00002 -0.00069 -0.00071 -1.03411 D46 -1.20459 0.00000 -0.00004 -0.00036 -0.00040 -1.20500 D47 2.98907 -0.00001 0.00000 -0.00054 -0.00054 2.98853 D48 0.90246 -0.00001 -0.00002 -0.00060 -0.00062 0.90184 D49 -1.03885 -0.00004 -0.00002 -0.00288 -0.00290 -1.04175 D50 -3.09121 0.00000 0.00011 -0.00259 -0.00248 -3.09369 D51 1.15011 0.00000 0.00018 -0.00255 -0.00237 1.14774 D52 -1.89153 -0.00005 -0.00064 -0.00914 -0.00978 -1.90131 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.013536 0.001800 NO RMS Displacement 0.004023 0.001200 NO Predicted change in Energy=-2.090003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.419327 0.210666 1.717557 2 6 0 -2.180539 -0.701368 1.171834 3 1 0 -1.811029 -1.435254 1.887825 4 1 0 -3.091275 -1.094304 0.719005 5 6 0 -1.128068 -0.442734 0.100519 6 6 0 0.115362 0.189745 0.734132 7 1 0 0.524429 -0.486662 1.486121 8 1 0 -0.198175 1.092061 1.258585 9 6 0 1.228079 0.579487 -0.222750 10 1 0 0.814034 0.915361 -1.172700 11 6 0 2.170103 1.617172 0.350461 12 1 0 2.581678 1.276094 1.299733 13 1 0 1.625419 2.545535 0.517257 14 1 0 2.990151 1.815424 -0.338019 15 6 0 -0.824903 -1.719266 -0.672691 16 1 0 -0.331739 -2.436159 -0.017606 17 1 0 -0.167481 -1.524498 -1.517210 18 1 0 -1.748595 -2.160473 -1.045369 19 8 0 -1.653283 0.417086 -0.928343 20 8 0 -1.978706 1.691106 -0.377866 21 1 0 -2.940058 1.668379 -0.399694 22 8 0 2.006830 -0.594556 -0.640252 23 8 0 2.562587 -1.211983 0.357962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089330 0.000000 3 H 1.762972 1.089848 0.000000 4 H 1.775265 1.090363 1.766753 0.000000 5 C 2.170045 1.523910 2.155456 2.158992 0.000000 6 C 2.718862 2.501365 2.771751 3.454204 1.532192 7 H 3.034062 2.731616 2.552559 3.745799 2.156982 8 H 2.433317 2.674637 3.063423 3.666247 2.135747 9 C 4.147818 3.899248 4.213061 4.727081 2.588604 10 H 4.393723 4.132568 4.667243 4.782126 2.690218 11 C 4.990999 4.997836 5.246922 5.930431 3.896616 12 H 5.130279 5.158045 5.195491 6.175631 4.260833 13 H 4.822064 5.045411 5.434548 5.961235 4.084742 14 H 6.005256 5.945581 6.210686 6.824042 4.717131 15 C 3.461230 2.505222 2.758504 2.732002 1.522923 16 H 3.791371 2.800415 2.611661 3.155662 2.149845 17 H 4.306428 3.458454 3.781993 3.705981 2.170251 18 H 3.702154 2.689154 3.022162 2.460187 2.156094 19 O 2.762285 2.437146 3.374440 2.658171 1.440034 20 O 2.603199 2.857663 3.864659 3.193656 2.346425 21 H 2.622755 2.943174 4.017460 2.984422 2.826716 22 O 5.079224 4.563894 4.655534 5.299811 3.224807 23 O 5.356482 4.839459 4.638841 5.666600 3.778751 6 7 8 9 10 6 C 0.000000 7 H 1.091031 0.000000 8 H 1.089739 1.751085 0.000000 9 C 1.518441 2.133551 2.119266 0.000000 10 H 2.156541 3.019746 2.639496 1.089334 0.000000 11 C 2.531148 2.902427 2.590206 1.514189 2.156729 12 H 2.753684 2.715570 2.786242 2.153009 3.060656 13 H 2.806609 3.368249 2.446967 2.137951 2.484304 14 H 3.472284 3.834954 3.638382 2.155394 2.498457 15 C 2.550994 2.828512 3.467878 3.114715 3.142830 16 H 2.767739 2.606675 3.754310 3.401358 3.725550 17 H 2.843795 3.252052 3.814756 2.837246 2.652352 18 H 3.487762 3.791665 4.276796 4.128519 4.005501 19 O 2.437952 3.374734 2.712118 2.970940 2.528960 20 O 2.806376 3.805628 2.491408 3.397533 3.005484 21 H 3.578758 4.494794 3.255757 4.311654 3.906121 22 O 2.466113 2.594343 3.363378 1.469400 1.996525 23 O 2.845217 2.439861 3.706960 2.308138 3.150549 11 12 13 14 15 11 C 0.000000 12 H 1.089425 0.000000 13 H 1.089202 1.771492 0.000000 14 H 1.088939 1.771993 1.768347 0.000000 15 C 4.598773 4.946457 5.060492 5.211590 0.000000 16 H 4.777465 4.899408 5.379017 5.404959 1.089166 17 H 4.338499 4.830772 4.890676 4.745124 1.087819 18 H 5.619175 6.005061 5.997690 6.226059 1.089385 19 O 4.206402 4.861801 4.167726 4.885213 2.305552 20 O 4.212901 4.876851 3.810644 4.970571 3.612315 21 H 5.165181 5.790639 4.738541 5.932352 4.003067 22 O 2.428973 2.755598 3.368304 2.620356 3.047087 23 O 2.856260 2.660419 3.875901 3.135666 3.576964 16 17 18 19 20 16 H 0.000000 17 H 1.762646 0.000000 18 H 1.771942 1.768338 0.000000 19 O 3.273671 2.514780 2.581974 0.000000 20 O 4.458318 3.862479 3.915760 1.425501 0.000000 21 H 4.878171 4.373841 4.061600 1.871095 0.961868 22 O 3.041069 2.522197 4.088941 3.808260 4.601912 23 O 3.164930 3.326741 4.631982 4.699150 5.439918 21 22 23 21 H 0.000000 22 O 5.445222 0.000000 23 O 6.256967 1.298658 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 -2.398955 0.162888 1.738848 2 6 0 -2.154063 -0.740513 1.181592 3 1 0 -1.767561 -1.476519 1.886346 4 1 0 -3.064309 -1.140863 0.734307 5 6 0 -1.116328 -0.457558 0.102080 6 6 0 0.125347 0.184880 0.729081 7 1 0 0.551031 -0.493492 1.469996 8 1 0 -0.194380 1.077795 1.265747 9 6 0 1.222815 0.598586 -0.235322 10 1 0 0.794505 0.938359 -1.177530 11 6 0 2.157224 1.642822 0.338454 12 1 0 2.583125 1.297821 1.279958 13 1 0 1.602296 2.562279 0.520152 14 1 0 2.967366 1.858583 -0.356461 15 6 0 -0.804715 -1.722320 -0.686950 16 1 0 -0.295435 -2.439115 -0.044205 17 1 0 -0.158766 -1.510635 -1.536239 18 1 0 -1.726448 -2.171896 -1.054440 19 8 0 -1.663429 0.405412 -0.912643 20 8 0 -1.999599 1.669568 -0.346117 21 1 0 -2.960751 1.634463 -0.358220 22 8 0 2.012344 -0.560977 -0.672579 23 8 0 2.586510 -1.180884 0.313605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9332129 0.9091902 0.7525032 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 608.7322033456 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 = 608.7161120136 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r26.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 -0.000170 -0.000742 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) = -537.186625319 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.000008718 -0.000055403 -0.000055783 2 6 -0.000032316 0.000076455 0.000015641 3 1 0.000002565 -0.000001314 -0.000045437 4 1 0.000039513 0.000025877 0.000023585 5 6 -0.000070448 -0.000066260 0.000124105 6 6 -0.000015453 0.000013340 -0.000058464 7 1 -0.000022742 0.000031847 -0.000027175 8 1 0.000003893 -0.000029802 -0.000037101 9 6 0.000108402 0.000009617 0.000020548 10 1 -0.000001133 0.000012089 0.000035345 11 6 0.000012562 0.000029120 -0.000001606 12 1 -0.000027560 0.000015848 -0.000055859 13 1 0.000022701 -0.000046051 -0.000011602 14 1 -0.000026791 0.000000390 0.000031659 15 6 -0.000030995 -0.000026988 -0.000027826 16 1 -0.000011373 0.000036573 -0.000047212 17 1 -0.000050297 -0.000036277 0.000028068 18 1 0.000037003 0.000018301 0.000020603 19 8 0.000025151 -0.000047707 -0.000055561 20 8 -0.000139546 0.000055720 0.000066866 21 1 0.000204836 -0.000064671 0.000021482 22 8 0.000000905 0.000046666 0.000071867 23 8 -0.000020158 0.000002630 -0.000036144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204836 RMS 0.000050550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248412 RMS 0.000048796 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= -1.11D-06 DEPred=-2.09D-06 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8541D-02 Trust test= 5.32D-01 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00276 0.00323 0.00452 0.00463 Eigenvalues --- 0.00528 0.00660 0.01036 0.03440 0.03971 Eigenvalues --- 0.04432 0.04729 0.04820 0.05472 0.05524 Eigenvalues --- 0.05638 0.05661 0.05674 0.05807 0.06001 Eigenvalues --- 0.07148 0.07848 0.08871 0.12524 0.15165 Eigenvalues --- 0.15645 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16061 0.16094 0.16306 Eigenvalues --- 0.16988 0.18556 0.19911 0.24772 0.26142 Eigenvalues --- 0.26364 0.28801 0.29149 0.29459 0.30926 Eigenvalues --- 0.31907 0.34003 0.34075 0.34148 0.34155 Eigenvalues --- 0.34203 0.34223 0.34228 0.34238 0.34276 Eigenvalues --- 0.34334 0.34458 0.34855 0.35579 0.36400 Eigenvalues --- 0.43001 0.52659 0.55387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.04444550D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67500 0.32527 0.00195 -0.00221 Iteration 1 RMS(Cart)= 0.00183037 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05854 -0.00007 -0.00003 -0.00009 -0.00012 2.05842 R2 2.05951 -0.00003 -0.00003 0.00000 -0.00003 2.05948 R3 2.06049 -0.00005 -0.00005 -0.00001 -0.00006 2.06043 R4 2.87977 -0.00005 0.00011 -0.00026 -0.00015 2.87962 R5 2.89542 0.00004 0.00007 0.00000 0.00008 2.89550 R6 2.87791 0.00001 0.00015 -0.00020 -0.00005 2.87786 R7 2.72127 -0.00009 -0.00026 0.00030 0.00004 2.72131 R8 2.06175 -0.00005 0.00002 -0.00013 -0.00011 2.06165 R9 2.05931 -0.00004 -0.00002 -0.00004 -0.00007 2.05924 R10 2.86944 0.00003 0.00005 0.00003 0.00008 2.86952 R11 2.05854 -0.00003 0.00003 -0.00010 -0.00007 2.05848 R12 2.86140 -0.00003 0.00001 -0.00005 -0.00003 2.86137 R13 2.77676 -0.00006 -0.00009 0.00004 -0.00005 2.77671 R14 2.05871 -0.00006 0.00000 -0.00011 -0.00012 2.05860 R15 2.05829 -0.00005 -0.00004 -0.00004 -0.00007 2.05822 R16 2.05780 -0.00004 -0.00003 -0.00002 -0.00005 2.05775 R17 2.05823 -0.00006 -0.00003 -0.00006 -0.00009 2.05814 R18 2.05568 -0.00006 -0.00005 -0.00002 -0.00008 2.05561 R19 2.05864 -0.00005 -0.00002 -0.00004 -0.00007 2.05857 R20 2.69381 0.00001 -0.00002 0.00001 -0.00002 2.69379 R21 1.81767 -0.00020 -0.00011 -0.00007 -0.00018 1.81749 R22 2.45411 -0.00004 -0.00035 0.00053 0.00017 2.45428 A1 1.88492 0.00003 0.00005 0.00011 0.00016 1.88508 A2 1.90358 -0.00001 -0.00009 0.00004 -0.00005 1.90354 A3 1.94065 0.00001 -0.00013 0.00030 0.00017 1.94083 A4 1.88953 0.00001 0.00003 -0.00008 -0.00005 1.88947 A5 1.91981 -0.00003 0.00009 -0.00025 -0.00017 1.91965 A6 1.92417 0.00000 0.00005 -0.00012 -0.00007 1.92410 A7 1.91752 0.00000 -0.00007 0.00012 0.00005 1.91758 A8 1.93066 -0.00004 0.00015 -0.00026 -0.00011 1.93055 A9 1.93020 0.00001 -0.00006 -0.00014 -0.00020 1.93000 A10 1.97623 0.00009 0.00014 0.00036 0.00050 1.97672 A11 1.92301 -0.00006 -0.00011 -0.00026 -0.00037 1.92264 A12 1.78272 0.00001 -0.00005 0.00016 0.00011 1.78283 A13 1.91068 -0.00005 -0.00007 0.00018 0.00011 1.91079 A14 1.88318 -0.00007 -0.00010 -0.00026 -0.00036 1.88282 A15 2.02645 0.00020 0.00036 0.00008 0.00044 2.02689 A16 1.86451 0.00003 -0.00017 0.00019 0.00002 1.86453 A17 1.89517 -0.00005 0.00013 -0.00015 -0.00002 1.89516 A18 1.87716 -0.00007 -0.00020 -0.00003 -0.00023 1.87693 A19 1.92853 -0.00001 0.00014 -0.00036 -0.00022 1.92831 A20 1.97495 0.00001 -0.00001 0.00006 0.00005 1.97500 A21 1.94158 0.00000 -0.00008 0.00022 0.00014 1.94172 A22 1.93402 -0.00002 0.00008 -0.00035 -0.00027 1.93374 A23 1.77217 0.00001 0.00000 0.00015 0.00015 1.77232 A24 1.90223 0.00000 -0.00014 0.00030 0.00016 1.90239 A25 1.92873 -0.00001 0.00007 -0.00015 -0.00008 1.92865 A26 1.90813 -0.00001 -0.00003 0.00000 -0.00002 1.90810 A27 1.93257 0.00002 0.00008 -0.00004 0.00004 1.93261 A28 1.89900 0.00001 -0.00005 0.00009 0.00004 1.89903 A29 1.90012 0.00000 -0.00002 0.00004 0.00002 1.90014 A30 1.89466 0.00000 -0.00005 0.00006 0.00001 1.89467 A31 1.91397 0.00001 -0.00008 0.00020 0.00012 1.91409 A32 1.94377 0.00004 0.00015 -0.00006 0.00009 1.94386 A33 1.92237 -0.00001 0.00001 -0.00009 -0.00008 1.92230 A34 1.88719 -0.00002 -0.00002 -0.00002 -0.00004 1.88714 A35 1.89980 0.00000 -0.00008 0.00011 0.00003 1.89983 A36 1.89585 -0.00002 0.00002 -0.00014 -0.00012 1.89573 A37 1.91877 -0.00025 -0.00022 -0.00015 -0.00037 1.91840 A38 1.77040 -0.00011 -0.00011 -0.00010 -0.00021 1.77019 A39 1.96956 0.00003 -0.00001 0.00021 0.00019 1.96975 D1 0.96721 -0.00004 0.00104 -0.00218 -0.00114 0.96607 D2 -3.12150 0.00004 0.00128 -0.00182 -0.00054 -3.12204 D3 -1.15935 0.00003 0.00127 -0.00185 -0.00058 -1.15993 D4 -1.11998 -0.00006 0.00101 -0.00235 -0.00134 -1.12132 D5 1.07449 0.00002 0.00124 -0.00198 -0.00074 1.07375 D6 3.03664 0.00001 0.00124 -0.00202 -0.00078 3.03586 D7 3.08071 -0.00005 0.00089 -0.00201 -0.00113 3.07958 D8 -1.00801 0.00003 0.00112 -0.00165 -0.00053 -1.00854 D9 0.95415 0.00002 0.00111 -0.00168 -0.00057 0.95358 D10 1.04620 -0.00001 0.00132 -0.00138 -0.00006 1.04614 D11 -0.97673 0.00002 0.00161 -0.00156 0.00005 -0.97668 D12 -3.08411 0.00003 0.00171 -0.00137 0.00033 -3.08378 D13 -1.12206 -0.00001 0.00107 -0.00139 -0.00032 -1.12238 D14 3.13819 0.00002 0.00137 -0.00157 -0.00020 3.13799 D15 1.03081 0.00003 0.00146 -0.00138 0.00008 1.03089 D16 -3.10613 -0.00004 0.00113 -0.00164 -0.00052 -3.10665 D17 1.15412 -0.00001 0.00142 -0.00182 -0.00040 1.15372 D18 -0.95326 0.00000 0.00151 -0.00163 -0.00012 -0.95339 D19 -1.17438 -0.00001 0.00053 -0.00282 -0.00229 -1.17666 D20 3.02062 -0.00002 0.00052 -0.00288 -0.00237 3.01826 D21 0.91602 -0.00002 0.00039 -0.00261 -0.00222 0.91380 D22 0.98671 0.00001 0.00066 -0.00259 -0.00193 0.98477 D23 -1.10148 0.00001 0.00064 -0.00266 -0.00201 -1.10349 D24 3.07710 0.00001 0.00051 -0.00238 -0.00187 3.07523 D25 3.05399 -0.00001 0.00056 -0.00263 -0.00207 3.05193 D26 0.96580 -0.00002 0.00055 -0.00269 -0.00215 0.96366 D27 -1.13880 -0.00001 0.00042 -0.00242 -0.00200 -1.14080 D28 1.10226 0.00001 0.00030 -0.00004 0.00025 1.10252 D29 -1.02107 0.00005 0.00050 0.00006 0.00057 -1.02051 D30 -3.12578 -0.00003 0.00042 -0.00032 0.00010 -3.12568 D31 0.59647 -0.00001 -0.00104 0.00043 -0.00061 0.59585 D32 2.77671 -0.00003 -0.00083 -0.00028 -0.00111 2.77560 D33 -1.35811 -0.00002 -0.00108 0.00033 -0.00075 -1.35886 D34 2.75739 0.00002 -0.00077 0.00061 -0.00016 2.75723 D35 -1.34555 0.00001 -0.00056 -0.00010 -0.00065 -1.34620 D36 0.80282 0.00001 -0.00081 0.00051 -0.00030 0.80252 D37 -1.51413 0.00000 -0.00100 0.00074 -0.00027 -1.51440 D38 0.66611 -0.00002 -0.00079 0.00003 -0.00076 0.66535 D39 2.81447 -0.00001 -0.00104 0.00064 -0.00041 2.81407 D40 0.96497 0.00000 -0.00009 0.00015 0.00006 0.96503 D41 -1.12469 0.00001 -0.00005 0.00013 0.00008 -1.12461 D42 3.07181 0.00001 -0.00002 0.00008 0.00006 3.07187 D43 -3.14095 -0.00001 0.00016 -0.00056 -0.00040 -3.14135 D44 1.05258 -0.00001 0.00020 -0.00058 -0.00038 1.05220 D45 -1.03411 -0.00001 0.00023 -0.00063 -0.00040 -1.03451 D46 -1.20500 0.00000 0.00012 -0.00040 -0.00027 -1.20527 D47 2.98853 0.00000 0.00017 -0.00042 -0.00026 2.98827 D48 0.90184 0.00000 0.00019 -0.00047 -0.00028 0.90156 D49 -1.04175 0.00000 0.00099 -0.00073 0.00026 -1.04149 D50 -3.09369 0.00000 0.00086 -0.00048 0.00037 -3.09332 D51 1.14774 0.00002 0.00082 -0.00028 0.00054 1.14829 D52 -1.90131 0.00007 0.00337 0.00480 0.00817 -1.89314 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.012910 0.001800 NO RMS Displacement 0.001831 0.001200 NO Predicted change in Energy=-7.282154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.418869 0.211165 1.716990 2 6 0 -2.180864 -0.700801 1.170933 3 1 0 -1.812166 -1.435462 1.886522 4 1 0 -3.091891 -1.092618 0.717797 5 6 0 -1.128021 -0.442955 0.099908 6 6 0 0.115431 0.189510 0.733589 7 1 0 0.524128 -0.486503 1.486053 8 1 0 -0.198376 1.092042 1.257437 9 6 0 1.228738 0.579131 -0.222726 10 1 0 0.815055 0.914370 -1.173018 11 6 0 2.169682 1.617862 0.350314 12 1 0 2.580686 1.277778 1.300119 13 1 0 1.624298 2.545981 0.515928 14 1 0 2.990125 1.816065 -0.337668 15 6 0 -0.825665 -1.719796 -0.673056 16 1 0 -0.331109 -2.436161 -0.018519 17 1 0 -0.169855 -1.525348 -1.518850 18 1 0 -1.749822 -2.161482 -1.043905 19 8 0 -1.652682 0.417151 -0.929025 20 8 0 -1.976966 1.691298 -0.378192 21 1 0 -2.938298 1.666103 -0.392863 22 8 0 2.008356 -0.594714 -0.639071 23 8 0 2.563580 -1.211758 0.359796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089269 0.000000 3 H 1.763011 1.089831 0.000000 4 H 1.775160 1.090332 1.766679 0.000000 5 C 2.170049 1.523829 2.155252 2.158850 0.000000 6 C 2.718497 2.501378 2.772259 3.454130 1.532232 7 H 3.033365 2.731704 2.553267 3.746090 2.157056 8 H 2.432637 2.674327 3.064040 3.665567 2.135492 9 C 4.147642 3.899473 4.213622 4.727278 2.589028 10 H 4.393735 4.132604 4.667418 4.781988 2.690393 11 C 4.990131 4.997686 5.247651 5.930084 3.896731 12 H 5.129035 5.157889 5.196411 6.175435 4.260978 13 H 4.820904 5.044787 5.435043 5.960083 4.084368 14 H 6.004544 5.945555 6.211397 6.823882 4.717390 15 C 3.461102 2.505037 2.757802 2.731960 1.522898 16 H 3.791974 2.801404 2.612300 3.157402 2.149876 17 H 4.306298 3.458174 3.781775 3.705150 2.170262 18 H 3.701299 2.687916 3.019668 2.459108 2.155987 19 O 2.762402 2.436927 3.374154 2.657583 1.440054 20 O 2.603048 2.857183 3.864287 3.192872 2.346129 21 H 2.614981 2.936221 4.010420 2.977867 2.822774 22 O 5.079447 4.564749 4.656379 5.301087 3.225830 23 O 5.356443 4.840327 4.639837 5.668043 3.779751 6 7 8 9 10 6 C 0.000000 7 H 1.090976 0.000000 8 H 1.089704 1.751023 0.000000 9 C 1.518484 2.133535 2.119107 0.000000 10 H 2.156397 3.019560 2.639265 1.089300 0.000000 11 C 2.531212 2.902775 2.589799 1.514171 2.156491 12 H 2.753682 2.716006 2.785589 2.152888 3.060379 13 H 2.806601 3.368601 2.446612 2.137891 2.483861 14 H 3.472339 3.835221 3.638009 2.155390 2.498358 15 C 2.551424 2.829259 3.467957 3.115836 3.143367 16 H 2.767529 2.606979 3.754184 3.401001 3.724597 17 H 2.845278 3.254267 3.815666 2.839865 2.653652 18 H 3.487953 3.791713 4.276514 4.130025 4.007010 19 O 2.437690 3.374566 2.711291 2.971141 2.529128 20 O 2.805272 3.804431 2.489532 3.396708 3.005121 21 H 3.574141 4.489146 3.249647 4.309831 3.906585 22 O 2.466246 2.594377 3.363265 1.469374 1.996597 23 O 2.845471 2.440043 3.706973 2.308336 3.150758 11 12 13 14 15 11 C 0.000000 12 H 1.089362 0.000000 13 H 1.089163 1.771432 0.000000 14 H 1.088913 1.771931 1.768301 0.000000 15 C 4.599930 4.947939 5.060915 5.212970 0.000000 16 H 4.777562 4.900072 5.378754 5.404987 1.089120 17 H 4.341311 4.834209 4.892343 4.748232 1.087780 18 H 5.620480 6.006351 5.998163 6.227901 1.089348 19 O 4.205816 4.861190 4.166342 4.884908 2.305650 20 O 4.210796 4.874415 3.807760 4.968824 3.612202 21 H 5.161986 5.785859 4.734698 5.930577 4.000755 22 O 2.429074 2.755765 3.368306 2.620414 3.049368 23 O 2.856921 2.661257 3.876497 3.136258 3.579367 16 17 18 19 20 16 H 0.000000 17 H 1.762548 0.000000 18 H 1.771894 1.768201 0.000000 19 O 3.273678 2.513955 2.583018 0.000000 20 O 4.458041 3.861808 3.916462 1.425492 0.000000 21 H 4.875053 4.372354 4.060386 1.870871 0.961774 22 O 3.041235 2.526795 4.091767 3.809350 4.601815 23 O 3.165677 3.331564 4.634413 4.700135 5.439570 21 22 23 21 H 0.000000 22 O 5.444383 0.000000 23 O 6.254538 1.298750 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 -2.398418 0.164031 1.738848 2 6 0 -2.154641 -0.739410 1.181288 3 1 0 -1.768926 -1.476215 1.885613 4 1 0 -3.065392 -1.138492 0.733973 5 6 0 -1.116730 -0.457556 0.101772 6 6 0 0.125258 0.184664 0.728475 7 1 0 0.550613 -0.493346 1.469827 8 1 0 -0.194428 1.077912 1.264538 9 6 0 1.223171 0.597933 -0.235679 10 1 0 0.795066 0.937083 -1.178164 11 6 0 2.156847 1.643059 0.337622 12 1 0 2.582330 1.299035 1.279600 13 1 0 1.601447 2.562406 0.518197 14 1 0 2.967263 1.858538 -0.357020 15 6 0 -0.806380 -1.722777 -0.686970 16 1 0 -0.295712 -2.439070 -0.044844 17 1 0 -0.162219 -1.511633 -1.537699 18 1 0 -1.728737 -2.172695 -1.052362 19 8 0 -1.663353 0.405730 -0.912968 20 8 0 -1.997976 1.670145 -0.346128 21 1 0 -2.959010 1.632703 -0.350857 22 8 0 2.013225 -0.561637 -0.671877 23 8 0 2.586975 -1.181205 0.314885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330583 0.9091539 0.7523850 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 608.7186130043 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 = 608.7025184758 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r26.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000019 0.000123 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) = -537.186625971 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.000001611 -0.000027070 -0.000010411 2 6 -0.000015439 0.000019393 0.000026489 3 1 -0.000009200 0.000006688 -0.000017443 4 1 0.000020242 0.000009489 0.000011999 5 6 0.000018624 -0.000026704 0.000043995 6 6 0.000006808 -0.000010694 -0.000032585 7 1 -0.000012514 0.000002658 -0.000000792 8 1 0.000009237 -0.000025185 -0.000015830 9 6 0.000045810 -0.000010428 0.000007552 10 1 0.000003769 -0.000007665 -0.000005116 11 6 0.000010916 -0.000006228 0.000002664 12 1 -0.000003333 0.000011041 -0.000014702 13 1 0.000010177 -0.000026619 -0.000006544 14 1 -0.000016888 -0.000000822 0.000018164 15 6 -0.000005145 -0.000014011 -0.000006460 16 1 -0.000008229 0.000015158 -0.000022835 17 1 -0.000002262 -0.000003888 0.000012241 18 1 0.000022542 0.000004313 0.000003393 19 8 0.000031482 0.000005270 0.000002840 20 8 -0.000115037 -0.000001700 -0.000007517 21 1 0.000085238 0.000020016 0.000004031 22 8 -0.000001206 -0.000007222 0.000090630 23 8 -0.000073979 0.000074210 -0.000083764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115037 RMS 0.000030216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130346 RMS 0.000022095 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= -6.52D-07 DEPred=-7.28D-07 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00267 0.00323 0.00452 0.00462 Eigenvalues --- 0.00581 0.00645 0.01081 0.03441 0.04078 Eigenvalues --- 0.04398 0.04729 0.04821 0.05477 0.05523 Eigenvalues --- 0.05609 0.05656 0.05673 0.05807 0.06018 Eigenvalues --- 0.07216 0.07869 0.08880 0.12609 0.15117 Eigenvalues --- 0.15845 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16042 0.16083 0.16155 0.16432 Eigenvalues --- 0.16996 0.18613 0.19887 0.25250 0.26169 Eigenvalues --- 0.27623 0.28944 0.29306 0.29712 0.31011 Eigenvalues --- 0.32074 0.33983 0.34115 0.34148 0.34201 Eigenvalues --- 0.34203 0.34216 0.34233 0.34242 0.34300 Eigenvalues --- 0.34385 0.34787 0.34878 0.35177 0.36054 Eigenvalues --- 0.43478 0.53074 0.58839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.07949802D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81255 0.11195 0.05895 0.01552 0.00103 Iteration 1 RMS(Cart)= 0.00060769 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 -0.00003 0.00000 -0.00008 -0.00008 2.05834 R2 2.05948 -0.00002 -0.00001 -0.00004 -0.00005 2.05943 R3 2.06043 -0.00003 -0.00002 -0.00005 -0.00007 2.06036 R4 2.87962 0.00001 0.00004 -0.00004 0.00000 2.87962 R5 2.89550 -0.00004 -0.00001 -0.00008 -0.00008 2.89542 R6 2.87786 0.00001 0.00004 -0.00003 0.00001 2.87787 R7 2.72131 0.00002 -0.00008 0.00013 0.00004 2.72135 R8 2.06165 -0.00001 0.00001 -0.00005 -0.00004 2.06161 R9 2.05924 -0.00003 -0.00001 -0.00008 -0.00009 2.05915 R10 2.86952 -0.00002 -0.00002 -0.00001 -0.00003 2.86949 R11 2.05848 0.00000 0.00001 -0.00002 -0.00001 2.05847 R12 2.86137 -0.00002 -0.00001 -0.00004 -0.00005 2.86132 R13 2.77671 -0.00010 -0.00001 -0.00024 -0.00025 2.77646 R14 2.05860 -0.00002 0.00000 -0.00007 -0.00006 2.05853 R15 2.05822 -0.00003 -0.00001 -0.00007 -0.00008 2.05814 R16 2.05775 -0.00002 -0.00001 -0.00006 -0.00007 2.05768 R17 2.05814 -0.00003 0.00000 -0.00008 -0.00008 2.05806 R18 2.05561 -0.00001 -0.00001 -0.00003 -0.00004 2.05556 R19 2.05857 -0.00002 -0.00001 -0.00006 -0.00007 2.05850 R20 2.69379 0.00002 0.00001 -0.00001 0.00000 2.69379 R21 1.81749 -0.00009 -0.00003 -0.00014 -0.00016 1.81733 R22 2.45428 -0.00013 -0.00015 0.00000 -0.00015 2.45413 A1 1.88508 0.00000 -0.00001 0.00005 0.00004 1.88513 A2 1.90354 -0.00001 -0.00002 -0.00002 -0.00004 1.90350 A3 1.94083 0.00001 -0.00007 0.00020 0.00012 1.94095 A4 1.88947 0.00000 0.00002 -0.00007 -0.00006 1.88942 A5 1.91965 0.00000 0.00005 -0.00009 -0.00004 1.91961 A6 1.92410 0.00000 0.00003 -0.00006 -0.00003 1.92407 A7 1.91758 0.00001 -0.00002 0.00010 0.00008 1.91766 A8 1.93055 0.00001 0.00005 0.00000 0.00005 1.93060 A9 1.93000 0.00000 0.00003 -0.00003 0.00000 1.93000 A10 1.97672 -0.00001 -0.00010 0.00011 0.00001 1.97674 A11 1.92264 0.00000 0.00006 -0.00019 -0.00013 1.92251 A12 1.78283 0.00000 -0.00002 0.00000 -0.00002 1.78281 A13 1.91079 -0.00001 -0.00006 -0.00001 -0.00007 1.91073 A14 1.88282 0.00000 0.00006 -0.00011 -0.00004 1.88278 A15 2.02689 0.00001 0.00002 0.00011 0.00012 2.02701 A16 1.86453 0.00000 -0.00005 0.00003 -0.00002 1.86451 A17 1.89516 0.00001 0.00001 0.00004 0.00005 1.89521 A18 1.87693 -0.00001 0.00001 -0.00007 -0.00006 1.87687 A19 1.92831 0.00001 0.00005 0.00000 0.00005 1.92836 A20 1.97500 0.00001 0.00000 0.00004 0.00004 1.97505 A21 1.94172 -0.00003 -0.00004 -0.00013 -0.00017 1.94154 A22 1.93374 0.00000 0.00005 -0.00002 0.00004 1.93378 A23 1.77232 0.00000 -0.00003 0.00001 -0.00003 1.77230 A24 1.90239 0.00002 -0.00004 0.00009 0.00006 1.90245 A25 1.92865 0.00001 0.00002 0.00003 0.00005 1.92870 A26 1.90810 -0.00001 0.00000 -0.00007 -0.00007 1.90803 A27 1.93261 0.00001 0.00002 0.00002 0.00004 1.93266 A28 1.89903 0.00000 -0.00002 0.00002 0.00000 1.89903 A29 1.90014 -0.00001 0.00000 0.00000 0.00000 1.90013 A30 1.89467 0.00000 -0.00002 0.00000 -0.00002 1.89466 A31 1.91409 0.00001 -0.00004 0.00009 0.00005 1.91414 A32 1.94386 0.00000 0.00002 -0.00002 0.00000 1.94386 A33 1.92230 0.00001 0.00002 0.00004 0.00006 1.92235 A34 1.88714 -0.00001 0.00000 -0.00008 -0.00008 1.88707 A35 1.89983 -0.00001 -0.00003 0.00003 0.00000 1.89983 A36 1.89573 0.00000 0.00004 -0.00006 -0.00003 1.89570 A37 1.91840 0.00005 0.00004 0.00010 0.00014 1.91854 A38 1.77019 0.00003 0.00002 0.00015 0.00017 1.77036 A39 1.96975 -0.00007 0.00001 -0.00017 -0.00016 1.96959 D1 0.96607 0.00000 0.00060 -0.00113 -0.00053 0.96554 D2 -3.12204 0.00000 0.00050 -0.00092 -0.00042 -3.12247 D3 -1.15993 0.00000 0.00052 -0.00094 -0.00043 -1.16036 D4 -1.12132 0.00000 0.00062 -0.00126 -0.00064 -1.12196 D5 1.07375 -0.00001 0.00052 -0.00105 -0.00053 1.07322 D6 3.03586 0.00000 0.00054 -0.00107 -0.00053 3.03533 D7 3.07958 0.00000 0.00055 -0.00107 -0.00052 3.07906 D8 -1.00854 0.00000 0.00045 -0.00086 -0.00041 -1.00895 D9 0.95358 0.00000 0.00047 -0.00089 -0.00041 0.95316 D10 1.04614 0.00000 0.00022 -0.00019 0.00003 1.04617 D11 -0.97668 0.00000 0.00027 -0.00016 0.00011 -0.97657 D12 -3.08378 0.00000 0.00019 -0.00006 0.00013 -3.08365 D13 -1.12238 -0.00001 0.00023 -0.00034 -0.00011 -1.12248 D14 3.13799 0.00000 0.00029 -0.00031 -0.00003 3.13796 D15 1.03089 0.00000 0.00021 -0.00021 0.00000 1.03088 D16 -3.10665 0.00000 0.00028 -0.00028 0.00000 -3.10665 D17 1.15372 0.00001 0.00033 -0.00026 0.00007 1.15379 D18 -0.95339 0.00001 0.00025 -0.00015 0.00010 -0.95329 D19 -1.17666 0.00000 0.00065 -0.00104 -0.00039 -1.17705 D20 3.01826 0.00000 0.00067 -0.00099 -0.00032 3.01793 D21 0.91380 0.00000 0.00060 -0.00092 -0.00032 0.91348 D22 0.98477 0.00000 0.00060 -0.00083 -0.00023 0.98454 D23 -1.10349 0.00001 0.00061 -0.00078 -0.00017 -1.10366 D24 3.07523 0.00001 0.00055 -0.00071 -0.00017 3.07507 D25 3.05193 -0.00001 0.00061 -0.00100 -0.00039 3.05153 D26 0.96366 0.00000 0.00062 -0.00095 -0.00033 0.96333 D27 -1.14080 0.00000 0.00056 -0.00089 -0.00033 -1.14113 D28 1.10252 -0.00001 0.00012 -0.00094 -0.00083 1.10169 D29 -1.02051 -0.00002 0.00008 -0.00093 -0.00084 -1.02135 D30 -3.12568 0.00000 0.00018 -0.00096 -0.00078 -3.12646 D31 0.59585 0.00000 -0.00002 0.00053 0.00051 0.59636 D32 2.77560 0.00001 0.00009 0.00054 0.00063 2.77623 D33 -1.35886 0.00001 0.00002 0.00059 0.00061 -1.35825 D34 2.75723 -0.00001 -0.00008 0.00063 0.00055 2.75778 D35 -1.34620 0.00000 0.00003 0.00064 0.00067 -1.34553 D36 0.80252 0.00001 -0.00004 0.00069 0.00065 0.80317 D37 -1.51440 -0.00001 -0.00012 0.00065 0.00053 -1.51387 D38 0.66535 0.00000 -0.00001 0.00066 0.00065 0.66600 D39 2.81407 0.00001 -0.00009 0.00072 0.00063 2.81470 D40 0.96503 -0.00001 -0.00001 -0.00021 -0.00022 0.96481 D41 -1.12461 -0.00001 0.00000 -0.00021 -0.00021 -1.12481 D42 3.07187 -0.00001 0.00001 -0.00018 -0.00017 3.07170 D43 -3.14135 0.00000 0.00010 -0.00019 -0.00009 -3.14144 D44 1.05220 0.00000 0.00011 -0.00019 -0.00007 1.05212 D45 -1.03451 0.00000 0.00012 -0.00016 -0.00003 -1.03455 D46 -1.20527 0.00001 0.00007 -0.00014 -0.00007 -1.20534 D47 2.98827 0.00001 0.00008 -0.00014 -0.00006 2.98822 D48 0.90156 0.00001 0.00009 -0.00011 -0.00002 0.90154 D49 -1.04149 0.00000 0.00022 0.00083 0.00105 -1.04044 D50 -3.09332 0.00001 0.00019 0.00089 0.00108 -3.09224 D51 1.14829 0.00001 0.00016 0.00086 0.00103 1.14931 D52 -1.89314 -0.00001 -0.00072 0.00010 -0.00062 -1.89377 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003311 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-1.050421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.418534 0.211100 1.717352 2 6 0 -2.180724 -0.700714 1.171045 3 1 0 -1.812208 -1.435685 1.886365 4 1 0 -3.091829 -1.092185 0.717854 5 6 0 -1.127859 -0.442935 0.100024 6 6 0 0.115519 0.189746 0.733526 7 1 0 0.524257 -0.486132 1.486061 8 1 0 -0.198402 1.092245 1.257264 9 6 0 1.228780 0.579502 -0.222766 10 1 0 0.815108 0.915135 -1.172918 11 6 0 2.170073 1.617745 0.350520 12 1 0 2.580992 1.277330 1.300204 13 1 0 1.624958 2.545930 0.516367 14 1 0 2.990533 1.815914 -0.337395 15 6 0 -0.825399 -1.719803 -0.672867 16 1 0 -0.330491 -2.435967 -0.018446 17 1 0 -0.169842 -1.525309 -1.518816 18 1 0 -1.749481 -2.161770 -1.043465 19 8 0 -1.652527 0.417079 -0.929016 20 8 0 -1.977946 1.690968 -0.378255 21 1 0 -2.939169 1.665536 -0.393942 22 8 0 2.007859 -0.594392 -0.639510 23 8 0 2.561828 -1.212480 0.359306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089225 0.000000 3 H 1.762980 1.089803 0.000000 4 H 1.775070 1.090295 1.766590 0.000000 5 C 2.170105 1.523831 2.155204 2.158800 0.000000 6 C 2.718418 2.501415 2.772579 3.454080 1.532188 7 H 3.033092 2.731703 2.553618 3.746133 2.156954 8 H 2.432506 2.674273 3.064403 3.665326 2.135386 9 C 4.147612 3.899536 4.213908 4.727257 2.589076 10 H 4.393833 4.132812 4.667800 4.782102 2.690698 11 C 4.990210 4.997794 5.247935 5.930115 3.896858 12 H 5.128950 5.157837 5.196560 6.175324 4.260906 13 H 4.821164 5.045048 5.435463 5.960247 4.084685 14 H 6.004618 5.945647 6.211629 6.823908 4.717509 15 C 3.461158 2.505087 2.757568 2.732162 1.522903 16 H 3.792082 2.801670 2.612347 3.157986 2.149885 17 H 4.306335 3.458173 3.781621 3.705172 2.170247 18 H 3.701386 2.687882 3.019112 2.459300 2.156009 19 O 2.762690 2.436946 3.374108 2.657376 1.440078 20 O 2.603018 2.856850 3.864187 3.191885 2.346262 21 H 2.616106 2.936590 4.010913 2.977318 2.823207 22 O 5.079033 4.564388 4.656257 5.300665 3.225302 23 O 5.354893 4.838659 4.638310 5.666291 3.777990 6 7 8 9 10 6 C 0.000000 7 H 1.090956 0.000000 8 H 1.089657 1.750959 0.000000 9 C 1.518471 2.133546 2.119020 0.000000 10 H 2.156419 3.019654 2.639006 1.089295 0.000000 11 C 2.531218 2.902492 2.589983 1.514146 2.156491 12 H 2.753637 2.715603 2.785881 2.152877 3.060370 13 H 2.806629 3.368270 2.446788 2.137782 2.483753 14 H 3.472320 3.834961 3.638124 2.155373 2.498395 15 C 2.551401 2.829220 3.467874 3.115934 3.143917 16 H 2.767446 2.606912 3.754087 3.400901 3.724928 17 H 2.845328 3.254374 3.815629 2.840091 2.654344 18 H 3.487915 3.791589 4.276425 4.130152 4.007645 19 O 2.437563 3.374429 2.711116 2.971044 2.529184 20 O 2.805766 3.804794 2.490014 3.397444 3.005753 21 H 3.574949 4.489923 3.250684 4.310519 3.906980 22 O 2.465978 2.594387 3.363047 1.469240 1.996460 23 O 2.844416 2.439027 3.706340 2.308034 3.150474 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.089120 1.771369 0.000000 14 H 1.088878 1.771872 1.768227 0.000000 15 C 4.599935 4.947658 5.061127 5.212982 0.000000 16 H 4.777190 4.899402 5.378578 5.404575 1.089078 17 H 4.341475 4.834123 4.892674 4.748421 1.087757 18 H 5.620572 6.006096 5.998529 6.228021 1.089314 19 O 4.206077 4.861290 4.166898 4.885158 2.305650 20 O 4.212189 4.875678 3.809491 4.970218 3.612274 21 H 5.163416 5.787315 4.736561 5.931878 4.000793 22 O 2.428997 2.755778 3.368128 2.620401 3.048773 23 O 2.857223 2.661730 3.876601 3.136934 3.577159 16 17 18 19 20 16 H 0.000000 17 H 1.762446 0.000000 18 H 1.771830 1.768135 0.000000 19 O 3.273651 2.513781 2.583208 0.000000 20 O 4.458157 3.861937 3.916413 1.425492 0.000000 21 H 4.875298 4.372186 4.060235 1.870934 0.961688 22 O 3.040559 2.526295 4.091144 3.808585 4.601931 23 O 3.163088 3.329748 4.632095 4.698513 5.439076 21 22 23 21 H 0.000000 22 O 5.444324 0.000000 23 O 6.253905 1.298671 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 -2.397967 0.164097 1.739129 2 6 0 -2.154376 -0.739214 1.181363 3 1 0 -1.768889 -1.476313 1.885462 4 1 0 -3.065192 -1.137949 0.733963 5 6 0 -1.116381 -0.457479 0.101894 6 6 0 0.125507 0.184957 0.728465 7 1 0 0.550852 -0.492901 1.469933 8 1 0 -0.194307 1.078195 1.264375 9 6 0 1.223428 0.598312 -0.235621 10 1 0 0.795384 0.937833 -1.177994 11 6 0 2.157450 1.642955 0.337933 12 1 0 2.582797 1.298622 1.279820 13 1 0 1.602327 2.562384 0.518681 14 1 0 2.967923 1.858364 -0.356608 15 6 0 -0.805906 -1.722756 -0.686719 16 1 0 -0.294935 -2.438830 -0.044662 17 1 0 -0.161953 -1.511605 -1.537574 18 1 0 -1.728171 -2.172953 -1.051897 19 8 0 -1.662944 0.405694 -0.913008 20 8 0 -1.998708 1.669861 -0.346289 21 1 0 -2.959641 1.632209 -0.352086 22 8 0 2.012943 -0.561337 -0.672135 23 8 0 2.585390 -1.181943 0.314627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330031 0.9093214 0.7525058 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 608.7426321337 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 = 608.7265376038 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r26.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000020 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) = -537.186626059 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000000238 -0.000002322 -0.000003796 2 6 0.000006972 0.000001603 0.000013113 3 1 -0.000000372 -0.000004150 -0.000001888 4 1 0.000000422 -0.000001010 -0.000001527 5 6 -0.000000715 0.000010431 0.000017811 6 6 -0.000004067 0.000002677 -0.000012365 7 1 0.000000138 0.000001967 0.000004195 8 1 -0.000003227 0.000005604 0.000001484 9 6 -0.000004322 -0.000019327 -0.000006605 10 1 -0.000006209 0.000006038 -0.000001557 11 6 -0.000000766 -0.000011563 0.000000791 12 1 0.000003573 0.000000197 0.000005500 13 1 0.000000592 0.000001524 0.000001957 14 1 -0.000001587 0.000000568 0.000000339 15 6 -0.000010250 0.000001903 -0.000009809 16 1 0.000002835 0.000000713 -0.000000277 17 1 0.000004113 0.000003259 0.000000042 18 1 -0.000000249 -0.000000256 -0.000000333 19 8 -0.000008156 -0.000006898 -0.000023844 20 8 0.000009669 0.000011073 0.000014058 21 1 0.000001954 -0.000009234 -0.000002132 22 8 0.000014726 -0.000006074 0.000043014 23 8 -0.000005313 0.000013279 -0.000038171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043014 RMS 0.000009952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036971 RMS 0.000006570 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= -8.83D-08 DEPred=-1.05D-07 R= 8.41D-01 Trust test= 8.41D-01 RLast= 3.56D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00270 0.00323 0.00451 0.00454 Eigenvalues --- 0.00603 0.00706 0.01109 0.03439 0.04070 Eigenvalues --- 0.04471 0.04731 0.04804 0.05486 0.05518 Eigenvalues --- 0.05546 0.05650 0.05673 0.05808 0.06060 Eigenvalues --- 0.07162 0.07836 0.08874 0.12603 0.15387 Eigenvalues --- 0.15764 0.15982 0.15991 0.16000 0.16000 Eigenvalues --- 0.16010 0.16054 0.16127 0.16213 0.16451 Eigenvalues --- 0.17012 0.19455 0.20529 0.25278 0.25903 Eigenvalues --- 0.28251 0.29031 0.29318 0.29889 0.30984 Eigenvalues --- 0.31971 0.33996 0.34065 0.34143 0.34158 Eigenvalues --- 0.34205 0.34232 0.34233 0.34245 0.34262 Eigenvalues --- 0.34339 0.34782 0.35506 0.35921 0.37037 Eigenvalues --- 0.43346 0.51717 0.57038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.86554552D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86414 0.12806 0.00432 -0.00501 0.00849 Iteration 1 RMS(Cart)= 0.00022693 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00000 0.00000 -0.00003 -0.00002 2.05831 R2 2.05943 0.00000 0.00000 -0.00001 -0.00001 2.05942 R3 2.06036 0.00000 0.00000 -0.00001 -0.00001 2.06035 R4 2.87962 0.00000 0.00000 0.00000 0.00000 2.87963 R5 2.89542 -0.00001 0.00001 -0.00004 -0.00003 2.89538 R6 2.87787 0.00000 0.00000 0.00001 0.00001 2.87788 R7 2.72135 0.00001 -0.00002 0.00004 0.00002 2.72138 R8 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 R9 2.05915 0.00001 0.00001 0.00000 0.00000 2.05916 R10 2.86949 -0.00001 0.00000 -0.00002 -0.00002 2.86948 R11 2.05847 0.00001 0.00000 0.00002 0.00001 2.05848 R12 2.86132 0.00000 0.00000 -0.00002 -0.00001 2.86131 R13 2.77646 0.00000 0.00004 -0.00009 -0.00005 2.77641 R14 2.05853 0.00001 0.00000 0.00000 0.00000 2.05854 R15 2.05814 0.00000 0.00001 -0.00001 -0.00001 2.05813 R16 2.05768 0.00000 0.00000 -0.00002 -0.00001 2.05767 R17 2.05806 0.00000 0.00001 -0.00001 -0.00001 2.05805 R18 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R19 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R20 2.69379 0.00000 0.00000 0.00001 0.00001 2.69380 R21 1.81733 0.00000 0.00001 -0.00004 -0.00003 1.81730 R22 2.45413 -0.00004 0.00000 -0.00007 -0.00007 2.45406 A1 1.88513 0.00000 0.00000 0.00004 0.00004 1.88517 A2 1.90350 0.00000 0.00000 -0.00001 -0.00001 1.90349 A3 1.94095 0.00000 -0.00002 0.00004 0.00002 1.94097 A4 1.88942 0.00000 0.00001 -0.00003 -0.00002 1.88940 A5 1.91961 0.00000 0.00001 -0.00001 0.00000 1.91961 A6 1.92407 0.00000 0.00001 -0.00004 -0.00003 1.92404 A7 1.91766 -0.00001 -0.00001 0.00000 0.00000 1.91765 A8 1.93060 0.00000 0.00000 0.00002 0.00002 1.93062 A9 1.93000 0.00001 0.00000 0.00005 0.00005 1.93006 A10 1.97674 0.00000 -0.00002 0.00003 0.00001 1.97675 A11 1.92251 0.00000 0.00002 -0.00005 -0.00003 1.92248 A12 1.78281 -0.00001 0.00001 -0.00006 -0.00005 1.78275 A13 1.91073 0.00000 -0.00001 0.00001 0.00000 1.91073 A14 1.88278 0.00000 0.00002 -0.00005 -0.00003 1.88275 A15 2.02701 0.00000 -0.00001 0.00005 0.00004 2.02705 A16 1.86451 0.00000 0.00000 -0.00001 -0.00002 1.86449 A17 1.89521 0.00000 -0.00002 0.00004 0.00003 1.89523 A18 1.87687 0.00000 0.00002 -0.00004 -0.00003 1.87685 A19 1.92836 -0.00001 -0.00002 -0.00002 -0.00004 1.92833 A20 1.97505 -0.00001 0.00000 -0.00003 -0.00003 1.97502 A21 1.94154 0.00002 0.00002 0.00006 0.00008 1.94162 A22 1.93378 0.00001 -0.00001 0.00003 0.00002 1.93380 A23 1.77230 0.00000 0.00000 0.00002 0.00002 1.77232 A24 1.90245 -0.00001 0.00001 -0.00005 -0.00005 1.90240 A25 1.92870 0.00000 -0.00001 0.00005 0.00004 1.92874 A26 1.90803 0.00000 0.00001 -0.00002 -0.00001 1.90802 A27 1.93266 0.00000 0.00000 0.00000 0.00000 1.93265 A28 1.89903 0.00000 0.00000 -0.00001 -0.00001 1.89902 A29 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A30 1.89466 0.00000 0.00000 -0.00001 -0.00001 1.89465 A31 1.91414 0.00000 -0.00001 0.00000 -0.00001 1.91414 A32 1.94386 0.00000 0.00000 -0.00002 -0.00002 1.94384 A33 1.92235 0.00000 -0.00001 0.00004 0.00004 1.92239 A34 1.88707 0.00000 0.00001 -0.00004 -0.00004 1.88703 A35 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A36 1.89570 0.00000 0.00001 0.00001 0.00002 1.89572 A37 1.91854 -0.00002 -0.00001 -0.00006 -0.00006 1.91847 A38 1.77036 -0.00002 -0.00002 -0.00006 -0.00008 1.77028 A39 1.96959 0.00003 0.00005 0.00002 0.00007 1.96965 D1 0.96554 0.00000 0.00016 -0.00024 -0.00008 0.96546 D2 -3.12247 0.00000 0.00012 -0.00017 -0.00005 -3.12252 D3 -1.16036 0.00000 0.00013 -0.00021 -0.00007 -1.16043 D4 -1.12196 0.00000 0.00017 -0.00031 -0.00014 -1.12210 D5 1.07322 0.00000 0.00013 -0.00025 -0.00011 1.07311 D6 3.03533 0.00000 0.00014 -0.00028 -0.00014 3.03519 D7 3.07906 0.00000 0.00015 -0.00025 -0.00009 3.07896 D8 -1.00895 0.00000 0.00011 -0.00018 -0.00007 -1.00902 D9 0.95316 0.00000 0.00012 -0.00022 -0.00009 0.95307 D10 1.04617 0.00000 -0.00006 -0.00027 -0.00033 1.04584 D11 -0.97657 0.00000 -0.00006 -0.00023 -0.00030 -0.97687 D12 -3.08365 0.00000 -0.00009 -0.00017 -0.00026 -3.08391 D13 -1.12248 0.00000 -0.00003 -0.00033 -0.00036 -1.12284 D14 3.13796 0.00000 -0.00003 -0.00029 -0.00033 3.13763 D15 1.03088 0.00000 -0.00006 -0.00023 -0.00029 1.03059 D16 -3.10665 0.00000 -0.00004 -0.00024 -0.00028 -3.10694 D17 1.15379 0.00000 -0.00004 -0.00021 -0.00025 1.15354 D18 -0.95329 0.00000 -0.00008 -0.00014 -0.00022 -0.95351 D19 -1.17705 0.00000 0.00013 -0.00023 -0.00010 -1.17715 D20 3.01793 0.00000 0.00013 -0.00016 -0.00004 3.01790 D21 0.91348 0.00000 0.00012 -0.00019 -0.00007 0.91341 D22 0.98454 0.00000 0.00010 -0.00018 -0.00008 0.98446 D23 -1.10366 0.00000 0.00010 -0.00011 -0.00002 -1.10368 D24 3.07507 0.00000 0.00009 -0.00014 -0.00005 3.07502 D25 3.05153 0.00000 0.00012 -0.00027 -0.00014 3.05139 D26 0.96333 0.00000 0.00012 -0.00020 -0.00008 0.96325 D27 -1.14113 0.00000 0.00011 -0.00022 -0.00011 -1.14124 D28 1.10169 0.00000 0.00016 -0.00013 0.00004 1.10173 D29 -1.02135 0.00000 0.00016 -0.00013 0.00003 -1.02132 D30 -3.12646 0.00000 0.00017 -0.00011 0.00006 -3.12641 D31 0.59636 0.00000 -0.00001 0.00037 0.00036 0.59673 D32 2.77623 0.00000 -0.00003 0.00037 0.00034 2.77657 D33 -1.35825 0.00000 -0.00001 0.00032 0.00031 -1.35794 D34 2.75778 0.00000 -0.00003 0.00045 0.00042 2.75820 D35 -1.34553 0.00000 -0.00006 0.00046 0.00040 -1.34514 D36 0.80317 0.00000 -0.00004 0.00040 0.00037 0.80354 D37 -1.51387 0.00000 -0.00004 0.00044 0.00040 -1.51348 D38 0.66600 0.00000 -0.00006 0.00044 0.00038 0.66637 D39 2.81470 0.00000 -0.00004 0.00039 0.00035 2.81504 D40 0.96481 0.00001 0.00004 0.00000 0.00004 0.96485 D41 -1.12481 0.00001 0.00004 -0.00001 0.00003 -1.12478 D42 3.07170 0.00001 0.00003 0.00002 0.00006 3.07176 D43 -3.14144 0.00000 0.00001 -0.00003 -0.00002 -3.14145 D44 1.05212 0.00000 0.00001 -0.00003 -0.00002 1.05210 D45 -1.03455 0.00000 0.00001 0.00000 0.00000 -1.03455 D46 -1.20534 0.00000 0.00001 -0.00001 -0.00001 -1.20535 D47 2.98822 -0.00001 0.00001 -0.00002 -0.00001 2.98821 D48 0.90154 0.00000 0.00000 0.00002 0.00002 0.90156 D49 -1.04044 0.00000 -0.00010 -0.00056 -0.00066 -1.04110 D50 -3.09224 0.00000 -0.00009 -0.00058 -0.00067 -3.09290 D51 1.14931 -0.00001 -0.00008 -0.00060 -0.00068 1.14863 D52 -1.89377 0.00000 0.00014 -0.00013 0.00001 -1.89376 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.703105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5238 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4401 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5185 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0893 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5141 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4692 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4255 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9617 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2987 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0098 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0624 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2082 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2556 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.9853 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2411 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8737 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6153 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.5809 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.2586 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.1517 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1472 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.4767 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8751 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.1391 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8286 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5874 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5369 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.487 -DE/DX = 0.0 ! ! A20 A(6,9,11) 113.1618 -DE/DX = 0.0 ! ! A21 A(6,9,22) 111.2422 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.7974 -DE/DX = 0.0 ! ! A23 A(10,9,22) 101.5452 -DE/DX = 0.0 ! ! A24 A(11,9,22) 109.0023 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.5063 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.3221 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.733 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.8064 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8697 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.556 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6724 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.375 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1428 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.121 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8522 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6155 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.924 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.434 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.849 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.3214 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.9042 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.4837 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.2834 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.491 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.9115 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.4171 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.8085 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.6121 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.9412 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.9534 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -176.68 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.3135 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.7919 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.0653 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -177.9982 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 66.1073 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -54.6193 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.4399 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.9149 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.3385 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.4101 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.2351 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.1884 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.84 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.1948 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.3816 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 63.1221 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -58.5191 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.1332 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 34.169 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 159.0664 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -77.8222 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 158.0094 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -77.0932 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 46.0181 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -86.7386 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 38.1588 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 161.2702 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 55.2797 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -64.447 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 175.9954 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -179.9911 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 60.2823 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -59.2753 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -69.0611 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 171.2123 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 51.6547 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) -59.6129 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) -177.1723 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) 65.8509 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -108.5048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.418534 0.211100 1.717352 2 6 0 -2.180724 -0.700714 1.171045 3 1 0 -1.812208 -1.435685 1.886365 4 1 0 -3.091829 -1.092185 0.717854 5 6 0 -1.127859 -0.442935 0.100024 6 6 0 0.115519 0.189746 0.733526 7 1 0 0.524257 -0.486132 1.486061 8 1 0 -0.198402 1.092245 1.257264 9 6 0 1.228780 0.579502 -0.222766 10 1 0 0.815108 0.915135 -1.172918 11 6 0 2.170073 1.617745 0.350520 12 1 0 2.580992 1.277330 1.300204 13 1 0 1.624958 2.545930 0.516367 14 1 0 2.990533 1.815914 -0.337395 15 6 0 -0.825399 -1.719803 -0.672867 16 1 0 -0.330491 -2.435967 -0.018446 17 1 0 -0.169842 -1.525309 -1.518816 18 1 0 -1.749481 -2.161770 -1.043465 19 8 0 -1.652527 0.417079 -0.929016 20 8 0 -1.977946 1.690968 -0.378255 21 1 0 -2.939169 1.665536 -0.393942 22 8 0 2.007859 -0.594392 -0.639510 23 8 0 2.561828 -1.212480 0.359306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089225 0.000000 3 H 1.762980 1.089803 0.000000 4 H 1.775070 1.090295 1.766590 0.000000 5 C 2.170105 1.523831 2.155204 2.158800 0.000000 6 C 2.718418 2.501415 2.772579 3.454080 1.532188 7 H 3.033092 2.731703 2.553618 3.746133 2.156954 8 H 2.432506 2.674273 3.064403 3.665326 2.135386 9 C 4.147612 3.899536 4.213908 4.727257 2.589076 10 H 4.393833 4.132812 4.667800 4.782102 2.690698 11 C 4.990210 4.997794 5.247935 5.930115 3.896858 12 H 5.128950 5.157837 5.196560 6.175324 4.260906 13 H 4.821164 5.045048 5.435463 5.960247 4.084685 14 H 6.004618 5.945647 6.211629 6.823908 4.717509 15 C 3.461158 2.505087 2.757568 2.732162 1.522903 16 H 3.792082 2.801670 2.612347 3.157986 2.149885 17 H 4.306335 3.458173 3.781621 3.705172 2.170247 18 H 3.701386 2.687882 3.019112 2.459300 2.156009 19 O 2.762690 2.436946 3.374108 2.657376 1.440078 20 O 2.603018 2.856850 3.864187 3.191885 2.346262 21 H 2.616106 2.936590 4.010913 2.977318 2.823207 22 O 5.079033 4.564388 4.656257 5.300665 3.225302 23 O 5.354893 4.838659 4.638310 5.666291 3.777990 6 7 8 9 10 6 C 0.000000 7 H 1.090956 0.000000 8 H 1.089657 1.750959 0.000000 9 C 1.518471 2.133546 2.119020 0.000000 10 H 2.156419 3.019654 2.639006 1.089295 0.000000 11 C 2.531218 2.902492 2.589983 1.514146 2.156491 12 H 2.753637 2.715603 2.785881 2.152877 3.060370 13 H 2.806629 3.368270 2.446788 2.137782 2.483753 14 H 3.472320 3.834961 3.638124 2.155373 2.498395 15 C 2.551401 2.829220 3.467874 3.115934 3.143917 16 H 2.767446 2.606912 3.754087 3.400901 3.724928 17 H 2.845328 3.254374 3.815629 2.840091 2.654344 18 H 3.487915 3.791589 4.276425 4.130152 4.007645 19 O 2.437563 3.374429 2.711116 2.971044 2.529184 20 O 2.805766 3.804794 2.490014 3.397444 3.005753 21 H 3.574949 4.489923 3.250684 4.310519 3.906980 22 O 2.465978 2.594387 3.363047 1.469240 1.996460 23 O 2.844416 2.439027 3.706340 2.308034 3.150474 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.089120 1.771369 0.000000 14 H 1.088878 1.771872 1.768227 0.000000 15 C 4.599935 4.947658 5.061127 5.212982 0.000000 16 H 4.777190 4.899402 5.378578 5.404575 1.089078 17 H 4.341475 4.834123 4.892674 4.748421 1.087757 18 H 5.620572 6.006096 5.998529 6.228021 1.089314 19 O 4.206077 4.861290 4.166898 4.885158 2.305650 20 O 4.212189 4.875678 3.809491 4.970218 3.612274 21 H 5.163416 5.787315 4.736561 5.931878 4.000793 22 O 2.428997 2.755778 3.368128 2.620401 3.048773 23 O 2.857223 2.661730 3.876601 3.136934 3.577159 16 17 18 19 20 16 H 0.000000 17 H 1.762446 0.000000 18 H 1.771830 1.768135 0.000000 19 O 3.273651 2.513781 2.583208 0.000000 20 O 4.458157 3.861937 3.916413 1.425492 0.000000 21 H 4.875298 4.372186 4.060235 1.870934 0.961688 22 O 3.040559 2.526295 4.091144 3.808585 4.601931 23 O 3.163088 3.329748 4.632095 4.698513 5.439076 21 22 23 21 H 0.000000 22 O 5.444324 0.000000 23 O 6.253905 1.298671 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 -2.397967 0.164097 1.739129 2 6 0 -2.154376 -0.739214 1.181363 3 1 0 -1.768889 -1.476313 1.885462 4 1 0 -3.065192 -1.137949 0.733963 5 6 0 -1.116381 -0.457479 0.101894 6 6 0 0.125507 0.184957 0.728465 7 1 0 0.550852 -0.492901 1.469933 8 1 0 -0.194307 1.078195 1.264375 9 6 0 1.223428 0.598312 -0.235621 10 1 0 0.795384 0.937833 -1.177994 11 6 0 2.157450 1.642955 0.337933 12 1 0 2.582797 1.298622 1.279820 13 1 0 1.602327 2.562384 0.518681 14 1 0 2.967923 1.858364 -0.356608 15 6 0 -0.805906 -1.722756 -0.686719 16 1 0 -0.294935 -2.438830 -0.044662 17 1 0 -0.161953 -1.511605 -1.537574 18 1 0 -1.728171 -2.172953 -1.051897 19 8 0 -1.662944 0.405694 -0.913008 20 8 0 -1.998708 1.669861 -0.346289 21 1 0 -2.959641 1.632209 -0.352086 22 8 0 2.012943 -0.561337 -0.672135 23 8 0 2.585390 -1.181943 0.314627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330031 0.9093214 0.7525058 ********************************************************************** 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 -- -19.36743 -19.31654 -19.31613 -19.31572 -10.35741 Alpha occ. eigenvalues -- -10.35229 -10.29135 -10.28500 -10.28351 -10.27996 Alpha occ. eigenvalues -- -1.30299 -1.24044 -1.02968 -0.98373 -0.89772 Alpha occ. eigenvalues -- -0.86254 -0.80114 -0.80038 -0.70124 -0.67261 Alpha occ. eigenvalues -- -0.62879 -0.61556 -0.59859 -0.58352 -0.57016 Alpha occ. eigenvalues -- -0.55991 -0.54000 -0.51310 -0.49868 -0.48966 Alpha occ. eigenvalues -- -0.48176 -0.47948 -0.47023 -0.46278 -0.44202 Alpha occ. eigenvalues -- -0.43375 -0.42460 -0.39124 -0.36456 -0.36081 Alpha occ. eigenvalues -- -0.35547 Alpha virt. eigenvalues -- 0.02577 0.03526 0.03835 0.03927 0.05270 Alpha virt. eigenvalues -- 0.05408 0.05650 0.05930 0.06416 0.07452 Alpha virt. eigenvalues -- 0.07944 0.08198 0.08407 0.09490 0.10291 Alpha virt. eigenvalues -- 0.10935 0.11088 0.11661 0.12491 0.12606 Alpha virt. eigenvalues -- 0.12833 0.13233 0.13714 0.13793 0.14216 Alpha virt. eigenvalues -- 0.14414 0.14736 0.15114 0.15647 0.16243 Alpha virt. eigenvalues -- 0.16920 0.17264 0.17498 0.17911 0.18597 Alpha virt. eigenvalues -- 0.18741 0.19492 0.19825 0.20229 0.20987 Alpha virt. eigenvalues -- 0.21254 0.21668 0.22589 0.23178 0.23556 Alpha virt. eigenvalues -- 0.24064 0.24161 0.24517 0.25023 0.25604 Alpha virt. eigenvalues -- 0.25690 0.26140 0.26616 0.27262 0.28005 Alpha virt. eigenvalues -- 0.28330 0.28620 0.28778 0.29335 0.29473 Alpha virt. eigenvalues -- 0.30044 0.30454 0.30828 0.31925 0.32212 Alpha virt. eigenvalues -- 0.32670 0.33166 0.33288 0.34414 0.34532 Alpha virt. eigenvalues -- 0.34920 0.35431 0.36148 0.36207 0.36647 Alpha virt. eigenvalues -- 0.36821 0.37502 0.38222 0.38350 0.38942 Alpha virt. eigenvalues -- 0.39516 0.39608 0.39957 0.40255 0.40969 Alpha virt. eigenvalues -- 0.41093 0.41520 0.41840 0.42302 0.42616 Alpha virt. eigenvalues -- 0.43023 0.43331 0.44628 0.44676 0.44835 Alpha virt. eigenvalues -- 0.45610 0.46158 0.46435 0.47025 0.47189 Alpha virt. eigenvalues -- 0.47960 0.48291 0.48992 0.49253 0.49499 Alpha virt. eigenvalues -- 0.50233 0.50472 0.50808 0.50959 0.51073 Alpha virt. eigenvalues -- 0.51451 0.52270 0.52759 0.53216 0.53705 Alpha virt. eigenvalues -- 0.54587 0.54996 0.55625 0.55861 0.56749 Alpha virt. eigenvalues -- 0.57090 0.57363 0.57625 0.57858 0.58698 Alpha virt. eigenvalues -- 0.59692 0.60336 0.61036 0.61304 0.62121 Alpha virt. eigenvalues -- 0.62367 0.63284 0.63452 0.63938 0.64419 Alpha virt. eigenvalues -- 0.65238 0.65569 0.66912 0.67410 0.67622 Alpha virt. eigenvalues -- 0.68332 0.69404 0.70251 0.70685 0.71409 Alpha virt. eigenvalues -- 0.72704 0.73194 0.73664 0.74319 0.75387 Alpha virt. eigenvalues -- 0.75704 0.76203 0.76706 0.77145 0.77671 Alpha virt. eigenvalues -- 0.78362 0.79326 0.79818 0.80116 0.80737 Alpha virt. eigenvalues -- 0.81041 0.81375 0.82358 0.82828 0.83202 Alpha virt. eigenvalues -- 0.84046 0.84147 0.84349 0.85929 0.86288 Alpha virt. eigenvalues -- 0.86623 0.87530 0.87853 0.88184 0.88705 Alpha virt. eigenvalues -- 0.89484 0.89793 0.90552 0.90732 0.90989 Alpha virt. eigenvalues -- 0.92192 0.93031 0.93286 0.93725 0.93964 Alpha virt. eigenvalues -- 0.95298 0.95537 0.95826 0.96495 0.96908 Alpha virt. eigenvalues -- 0.97095 0.97501 0.98728 0.99227 0.99391 Alpha virt. eigenvalues -- 0.99997 1.00908 1.01206 1.02024 1.02532 Alpha virt. eigenvalues -- 1.02907 1.03632 1.04981 1.05268 1.05738 Alpha virt. eigenvalues -- 1.06229 1.07313 1.07615 1.07878 1.08381 Alpha virt. eigenvalues -- 1.08650 1.09509 1.10111 1.11027 1.11357 Alpha virt. eigenvalues -- 1.12333 1.13084 1.13472 1.13764 1.15338 Alpha virt. eigenvalues -- 1.15634 1.16250 1.16639 1.16933 1.18005 Alpha virt. eigenvalues -- 1.18560 1.18948 1.20274 1.20537 1.20983 Alpha virt. eigenvalues -- 1.22127 1.22543 1.23213 1.23466 1.24343 Alpha virt. eigenvalues -- 1.25119 1.25774 1.26280 1.28031 1.28353 Alpha virt. eigenvalues -- 1.28716 1.29259 1.30022 1.31653 1.32348 Alpha virt. eigenvalues -- 1.32576 1.32797 1.33801 1.34608 1.35664 Alpha virt. eigenvalues -- 1.35987 1.36834 1.37580 1.38624 1.39065 Alpha virt. eigenvalues -- 1.39567 1.39994 1.40895 1.42230 1.42680 Alpha virt. eigenvalues -- 1.43545 1.44722 1.44900 1.46320 1.46486 Alpha virt. eigenvalues -- 1.46634 1.48105 1.48898 1.49297 1.49742 Alpha virt. eigenvalues -- 1.51026 1.51216 1.52014 1.52222 1.53713 Alpha virt. eigenvalues -- 1.54006 1.54597 1.55065 1.56176 1.57094 Alpha virt. eigenvalues -- 1.57260 1.57789 1.58064 1.58665 1.58897 Alpha virt. eigenvalues -- 1.59314 1.60257 1.60640 1.61294 1.61814 Alpha virt. eigenvalues -- 1.62308 1.63617 1.64041 1.64911 1.65264 Alpha virt. eigenvalues -- 1.66270 1.66874 1.67428 1.68091 1.68778 Alpha virt. eigenvalues -- 1.69391 1.70103 1.71510 1.71836 1.72347 Alpha virt. eigenvalues -- 1.73257 1.73698 1.74406 1.75586 1.76320 Alpha virt. eigenvalues -- 1.76779 1.77188 1.77756 1.78443 1.79533 Alpha virt. eigenvalues -- 1.80833 1.81426 1.81669 1.81892 1.82803 Alpha virt. eigenvalues -- 1.83524 1.84923 1.85759 1.86358 1.86950 Alpha virt. eigenvalues -- 1.87547 1.87937 1.89265 1.90321 1.91691 Alpha virt. eigenvalues -- 1.92101 1.93052 1.93889 1.94189 1.95166 Alpha virt. eigenvalues -- 1.96096 1.96584 1.97221 1.97526 1.99195 Alpha virt. eigenvalues -- 1.99446 1.99686 2.01111 2.02061 2.02333 Alpha virt. eigenvalues -- 2.04001 2.04702 2.05981 2.06194 2.07879 Alpha virt. eigenvalues -- 2.08102 2.09401 2.10622 2.11016 2.12645 Alpha virt. eigenvalues -- 2.13253 2.13348 2.14238 2.14914 2.15531 Alpha virt. eigenvalues -- 2.16462 2.17722 2.18770 2.19854 2.20150 Alpha virt. eigenvalues -- 2.20611 2.22441 2.23127 2.24418 2.25069 Alpha virt. eigenvalues -- 2.25571 2.26117 2.27116 2.27874 2.30307 Alpha virt. eigenvalues -- 2.30601 2.31754 2.33282 2.33321 2.34917 Alpha virt. eigenvalues -- 2.35199 2.35381 2.36824 2.38149 2.39132 Alpha virt. eigenvalues -- 2.39868 2.40783 2.40969 2.42305 2.45023 Alpha virt. eigenvalues -- 2.46073 2.47377 2.48949 2.49205 2.51159 Alpha virt. eigenvalues -- 2.51989 2.53766 2.54325 2.56076 2.57803 Alpha virt. eigenvalues -- 2.58972 2.60155 2.61722 2.62908 2.64026 Alpha virt. eigenvalues -- 2.66786 2.68916 2.70752 2.70959 2.72600 Alpha virt. eigenvalues -- 2.73815 2.75259 2.76553 2.77991 2.78544 Alpha virt. eigenvalues -- 2.82017 2.83915 2.84446 2.86757 2.86925 Alpha virt. eigenvalues -- 2.88004 2.91025 2.92418 2.95400 2.96749 Alpha virt. eigenvalues -- 2.98410 3.01288 3.03340 3.04206 3.06719 Alpha virt. eigenvalues -- 3.07647 3.09307 3.11447 3.12260 3.15670 Alpha virt. eigenvalues -- 3.17313 3.19215 3.20820 3.21688 3.24285 Alpha virt. eigenvalues -- 3.24860 3.27622 3.29641 3.30004 3.31471 Alpha virt. eigenvalues -- 3.33812 3.35323 3.36916 3.37333 3.39669 Alpha virt. eigenvalues -- 3.40548 3.41858 3.43603 3.44523 3.45639 Alpha virt. eigenvalues -- 3.46966 3.47309 3.48087 3.49126 3.50030 Alpha virt. eigenvalues -- 3.50117 3.51528 3.52965 3.54177 3.55079 Alpha virt. eigenvalues -- 3.55468 3.57357 3.58048 3.60101 3.61085 Alpha virt. eigenvalues -- 3.61561 3.63538 3.64477 3.65076 3.65713 Alpha virt. eigenvalues -- 3.67215 3.67841 3.70104 3.70601 3.70797 Alpha virt. eigenvalues -- 3.71465 3.74175 3.74345 3.75381 3.76084 Alpha virt. eigenvalues -- 3.76733 3.77824 3.78566 3.79198 3.80653 Alpha virt. eigenvalues -- 3.82187 3.83340 3.84698 3.85939 3.86721 Alpha virt. eigenvalues -- 3.88559 3.88979 3.89985 3.91703 3.92635 Alpha virt. eigenvalues -- 3.94355 3.94870 3.95424 3.96716 3.97058 Alpha virt. eigenvalues -- 3.98872 4.00628 4.01454 4.02690 4.03021 Alpha virt. eigenvalues -- 4.04304 4.05394 4.06173 4.07242 4.07839 Alpha virt. eigenvalues -- 4.08295 4.09197 4.11109 4.12902 4.13539 Alpha virt. eigenvalues -- 4.14358 4.15981 4.17933 4.18669 4.19968 Alpha virt. eigenvalues -- 4.21462 4.21925 4.23020 4.24682 4.24996 Alpha virt. eigenvalues -- 4.26893 4.27307 4.30343 4.32143 4.33921 Alpha virt. eigenvalues -- 4.35663 4.36358 4.36925 4.39275 4.41630 Alpha virt. eigenvalues -- 4.41785 4.41886 4.43514 4.45092 4.47678 Alpha virt. eigenvalues -- 4.48408 4.48653 4.50133 4.50996 4.52111 Alpha virt. eigenvalues -- 4.54033 4.54830 4.57421 4.58950 4.59181 Alpha virt. eigenvalues -- 4.60792 4.61949 4.62350 4.62963 4.63894 Alpha virt. eigenvalues -- 4.64510 4.66740 4.68362 4.69663 4.70699 Alpha virt. eigenvalues -- 4.72070 4.72558 4.74052 4.75191 4.77228 Alpha virt. eigenvalues -- 4.78346 4.79507 4.80708 4.81759 4.83878 Alpha virt. eigenvalues -- 4.86275 4.87759 4.89341 4.90415 4.92379 Alpha virt. eigenvalues -- 4.95181 4.95921 4.97722 4.98887 5.01644 Alpha virt. eigenvalues -- 5.02244 5.03888 5.04365 5.06855 5.07189 Alpha virt. eigenvalues -- 5.08591 5.10044 5.11568 5.12445 5.13459 Alpha virt. eigenvalues -- 5.14135 5.15451 5.16950 5.17708 5.19993 Alpha virt. eigenvalues -- 5.20745 5.21799 5.23313 5.24398 5.26426 Alpha virt. eigenvalues -- 5.27415 5.27835 5.30136 5.31033 5.32888 Alpha virt. eigenvalues -- 5.33803 5.36379 5.38312 5.38972 5.40322 Alpha virt. eigenvalues -- 5.42513 5.43604 5.46271 5.48683 5.51152 Alpha virt. eigenvalues -- 5.52722 5.53506 5.54887 5.56757 5.59709 Alpha virt. eigenvalues -- 5.61722 5.64442 5.65464 5.67849 5.70383 Alpha virt. eigenvalues -- 5.72464 5.74339 5.78925 5.83663 5.84572 Alpha virt. eigenvalues -- 5.87239 5.89353 5.90195 5.92007 5.93420 Alpha virt. eigenvalues -- 5.94144 5.96465 5.97590 5.98973 6.02977 Alpha virt. eigenvalues -- 6.04259 6.07137 6.09247 6.11267 6.14878 Alpha virt. eigenvalues -- 6.16429 6.23476 6.24349 6.29572 6.32137 Alpha virt. eigenvalues -- 6.32389 6.34676 6.39235 6.41412 6.44076 Alpha virt. eigenvalues -- 6.47602 6.51946 6.54635 6.55200 6.56445 Alpha virt. eigenvalues -- 6.59760 6.61363 6.63892 6.65537 6.66726 Alpha virt. eigenvalues -- 6.70448 6.71956 6.74000 6.74880 6.76913 Alpha virt. eigenvalues -- 6.79795 6.82258 6.82758 6.85294 6.87458 Alpha virt. eigenvalues -- 6.93200 6.94254 6.96197 6.98988 7.00855 Alpha virt. eigenvalues -- 7.03224 7.04043 7.06941 7.13404 7.16867 Alpha virt. eigenvalues -- 7.18472 7.18952 7.23672 7.26607 7.30819 Alpha virt. eigenvalues -- 7.34570 7.39310 7.42918 7.49035 7.55689 Alpha virt. eigenvalues -- 7.65518 7.79255 7.80747 7.90359 7.99439 Alpha virt. eigenvalues -- 8.25715 8.32300 8.43223 13.58558 15.61582 Alpha virt. eigenvalues -- 15.79809 16.03002 17.52276 17.88962 18.14090 Alpha virt. eigenvalues -- 18.39168 18.75132 19.78376 Beta occ. eigenvalues -- -19.35827 -19.31612 -19.31572 -19.29998 -10.35742 Beta occ. eigenvalues -- -10.35263 -10.29115 -10.28475 -10.28350 -10.27994 Beta occ. eigenvalues -- -1.27437 -1.24042 -1.02943 -0.95840 -0.89214 Beta occ. eigenvalues -- -0.85205 -0.80055 -0.79973 -0.69322 -0.67060 Beta occ. eigenvalues -- -0.62694 -0.60888 -0.58036 -0.56703 -0.56411 Beta occ. eigenvalues -- -0.54206 -0.53577 -0.50174 -0.49609 -0.48455 Beta occ. eigenvalues -- -0.47935 -0.47225 -0.46969 -0.45548 -0.43820 Beta occ. eigenvalues -- -0.42779 -0.41790 -0.39071 -0.36117 -0.34299 Beta virt. eigenvalues -- -0.02731 0.02580 0.03550 0.03835 0.03959 Beta virt. eigenvalues -- 0.05282 0.05423 0.05688 0.05966 0.06426 Beta virt. eigenvalues -- 0.07449 0.07972 0.08237 0.08417 0.09500 Beta virt. eigenvalues -- 0.10297 0.10964 0.11130 0.11754 0.12535 Beta virt. eigenvalues -- 0.12627 0.12859 0.13277 0.13759 0.13813 Beta virt. eigenvalues -- 0.14238 0.14421 0.14751 0.15180 0.15723 Beta virt. eigenvalues -- 0.16323 0.17037 0.17315 0.17583 0.17991 Beta virt. eigenvalues -- 0.18638 0.18807 0.19688 0.19871 0.20296 Beta virt. eigenvalues -- 0.21022 0.21258 0.21670 0.22676 0.23173 Beta virt. eigenvalues -- 0.23677 0.24195 0.24450 0.24614 0.25150 Beta virt. eigenvalues -- 0.25661 0.25740 0.26338 0.26925 0.27295 Beta virt. eigenvalues -- 0.28118 0.28421 0.28785 0.28834 0.29428 Beta virt. eigenvalues -- 0.29495 0.30386 0.30601 0.30926 0.32005 Beta virt. eigenvalues -- 0.32222 0.32708 0.33175 0.33329 0.34456 Beta virt. eigenvalues -- 0.34564 0.34941 0.35489 0.36178 0.36245 Beta virt. eigenvalues -- 0.36656 0.36829 0.37500 0.38228 0.38390 Beta virt. eigenvalues -- 0.38971 0.39574 0.39602 0.39963 0.40292 Beta virt. eigenvalues -- 0.40991 0.41126 0.41580 0.41860 0.42334 Beta virt. eigenvalues -- 0.42642 0.43041 0.43367 0.44657 0.44768 Beta virt. eigenvalues -- 0.44920 0.45637 0.46168 0.46458 0.47026 Beta virt. eigenvalues -- 0.47217 0.47960 0.48324 0.48987 0.49285 Beta virt. eigenvalues -- 0.49509 0.50241 0.50485 0.50834 0.50989 Beta virt. eigenvalues -- 0.51119 0.51479 0.52285 0.52795 0.53254 Beta virt. eigenvalues -- 0.53729 0.54592 0.55011 0.55646 0.55908 Beta virt. eigenvalues -- 0.56781 0.57124 0.57398 0.57744 0.57931 Beta virt. eigenvalues -- 0.58750 0.59726 0.60359 0.61044 0.61325 Beta virt. eigenvalues -- 0.62147 0.62385 0.63330 0.63502 0.63971 Beta virt. eigenvalues -- 0.64447 0.65269 0.65650 0.66993 0.67447 Beta virt. eigenvalues -- 0.67671 0.68441 0.69437 0.70364 0.70707 Beta virt. eigenvalues -- 0.71453 0.72806 0.73214 0.73708 0.74374 Beta virt. eigenvalues -- 0.75414 0.75768 0.76409 0.76785 0.77169 Beta virt. eigenvalues -- 0.77754 0.78444 0.79387 0.79927 0.80143 Beta virt. eigenvalues -- 0.80801 0.81184 0.81453 0.82387 0.82868 Beta virt. eigenvalues -- 0.83286 0.84052 0.84224 0.84518 0.86029 Beta virt. eigenvalues -- 0.86337 0.86642 0.87568 0.87889 0.88414 Beta virt. eigenvalues -- 0.88751 0.89564 0.89860 0.90676 0.90753 Beta virt. eigenvalues -- 0.91029 0.92291 0.93117 0.93318 0.93807 Beta virt. eigenvalues -- 0.93989 0.95385 0.95577 0.95865 0.96560 Beta virt. eigenvalues -- 0.97077 0.97173 0.97551 0.98776 0.99348 Beta virt. eigenvalues -- 0.99507 1.00107 1.00992 1.01344 1.02116 Beta virt. eigenvalues -- 1.02607 1.02982 1.03641 1.04975 1.05281 Beta virt. eigenvalues -- 1.05768 1.06400 1.07342 1.07680 1.07955 Beta virt. eigenvalues -- 1.08406 1.08735 1.09518 1.10139 1.11071 Beta virt. eigenvalues -- 1.11403 1.12414 1.13127 1.13500 1.13817 Beta virt. eigenvalues -- 1.15358 1.15664 1.16277 1.16701 1.16994 Beta virt. eigenvalues -- 1.18073 1.18660 1.18974 1.20294 1.20575 Beta virt. eigenvalues -- 1.21054 1.22158 1.22555 1.23230 1.23522 Beta virt. eigenvalues -- 1.24394 1.25169 1.25809 1.26309 1.28087 Beta virt. eigenvalues -- 1.28399 1.28776 1.29321 1.30053 1.31707 Beta virt. eigenvalues -- 1.32406 1.32639 1.32843 1.33843 1.34685 Beta virt. eigenvalues -- 1.35694 1.36022 1.36947 1.37632 1.38657 Beta virt. eigenvalues -- 1.39174 1.39632 1.40104 1.40910 1.42330 Beta virt. eigenvalues -- 1.42835 1.43577 1.44782 1.44965 1.46373 Beta virt. eigenvalues -- 1.46540 1.46885 1.48176 1.48939 1.49345 Beta virt. eigenvalues -- 1.49862 1.51109 1.51366 1.52074 1.52302 Beta virt. eigenvalues -- 1.53735 1.54030 1.54678 1.55096 1.56274 Beta virt. eigenvalues -- 1.57140 1.57271 1.57875 1.58083 1.58723 Beta virt. eigenvalues -- 1.58945 1.59375 1.60341 1.60686 1.61312 Beta virt. eigenvalues -- 1.61853 1.62385 1.63660 1.64071 1.64969 Beta virt. eigenvalues -- 1.65286 1.66328 1.66978 1.67500 1.68124 Beta virt. eigenvalues -- 1.68848 1.69422 1.70200 1.71560 1.71962 Beta virt. eigenvalues -- 1.72384 1.73318 1.73839 1.74536 1.75692 Beta virt. eigenvalues -- 1.76375 1.76855 1.77254 1.77822 1.78516 Beta virt. eigenvalues -- 1.79630 1.80860 1.81479 1.81750 1.82040 Beta virt. eigenvalues -- 1.82847 1.83613 1.85054 1.85831 1.86426 Beta virt. eigenvalues -- 1.87072 1.87786 1.87987 1.89374 1.90431 Beta virt. eigenvalues -- 1.91777 1.92152 1.93191 1.93991 1.94340 Beta virt. eigenvalues -- 1.95229 1.96176 1.96704 1.97278 1.97628 Beta virt. eigenvalues -- 1.99264 1.99588 1.99862 2.01223 2.02193 Beta virt. eigenvalues -- 2.02641 2.04192 2.04821 2.06160 2.06255 Beta virt. eigenvalues -- 2.07977 2.08278 2.09453 2.10670 2.11202 Beta virt. eigenvalues -- 2.12717 2.13399 2.13511 2.14502 2.15146 Beta virt. eigenvalues -- 2.15702 2.16822 2.17970 2.19171 2.20217 Beta virt. eigenvalues -- 2.20395 2.20842 2.22750 2.23356 2.24693 Beta virt. eigenvalues -- 2.25371 2.25794 2.26271 2.27313 2.28250 Beta virt. eigenvalues -- 2.30480 2.31006 2.31959 2.33519 2.33746 Beta virt. eigenvalues -- 2.35070 2.35608 2.35782 2.37155 2.38542 Beta virt. eigenvalues -- 2.39636 2.40132 2.40945 2.41317 2.42552 Beta virt. eigenvalues -- 2.45250 2.46178 2.47594 2.49112 2.49323 Beta virt. eigenvalues -- 2.51362 2.52215 2.53923 2.54695 2.56238 Beta virt. eigenvalues -- 2.57913 2.59224 2.60285 2.62038 2.63282 Beta virt. eigenvalues -- 2.64281 2.66985 2.69355 2.71013 2.71186 Beta virt. eigenvalues -- 2.72771 2.74065 2.75409 2.76774 2.78266 Beta virt. eigenvalues -- 2.78704 2.82129 2.84266 2.84745 2.86947 Beta virt. eigenvalues -- 2.87125 2.88064 2.91143 2.92524 2.95657 Beta virt. eigenvalues -- 2.97161 2.98736 3.01547 3.03566 3.04575 Beta virt. eigenvalues -- 3.06791 3.07903 3.09622 3.11627 3.12568 Beta virt. eigenvalues -- 3.15822 3.17393 3.19294 3.20950 3.21843 Beta virt. eigenvalues -- 3.24364 3.25193 3.27683 3.29865 3.30270 Beta virt. eigenvalues -- 3.31812 3.34104 3.35373 3.37194 3.37441 Beta virt. eigenvalues -- 3.39911 3.40580 3.41958 3.43683 3.44627 Beta virt. eigenvalues -- 3.45780 3.47167 3.47397 3.48354 3.49592 Beta virt. eigenvalues -- 3.50139 3.50222 3.51562 3.53004 3.54254 Beta virt. eigenvalues -- 3.55172 3.55515 3.57410 3.58087 3.60164 Beta virt. eigenvalues -- 3.61149 3.61619 3.63628 3.64539 3.65112 Beta virt. eigenvalues -- 3.65785 3.67291 3.67957 3.70139 3.70670 Beta virt. eigenvalues -- 3.70854 3.71560 3.74280 3.74376 3.75446 Beta virt. eigenvalues -- 3.76153 3.76814 3.77859 3.78639 3.79257 Beta virt. eigenvalues -- 3.80670 3.82229 3.83377 3.84730 3.86004 Beta virt. eigenvalues -- 3.86767 3.88594 3.88993 3.90008 3.91756 Beta virt. eigenvalues -- 3.92679 3.94379 3.94948 3.95452 3.96770 Beta virt. eigenvalues -- 3.97121 3.98912 4.00672 4.01507 4.02704 Beta virt. eigenvalues -- 4.03069 4.04345 4.05444 4.06335 4.07281 Beta virt. eigenvalues -- 4.07888 4.08354 4.09259 4.11194 4.13000 Beta virt. eigenvalues -- 4.13590 4.14426 4.16080 4.17995 4.18715 Beta virt. eigenvalues -- 4.20012 4.21534 4.21981 4.23069 4.24731 Beta virt. eigenvalues -- 4.25028 4.26977 4.27354 4.30444 4.32233 Beta virt. eigenvalues -- 4.34119 4.35717 4.36691 4.37284 4.39304 Beta virt. eigenvalues -- 4.41657 4.41892 4.42232 4.43620 4.45235 Beta virt. eigenvalues -- 4.47728 4.48433 4.48874 4.50236 4.51443 Beta virt. eigenvalues -- 4.52241 4.54113 4.55164 4.57490 4.59187 Beta virt. eigenvalues -- 4.59440 4.60959 4.62421 4.62734 4.63079 Beta virt. eigenvalues -- 4.64089 4.64644 4.67104 4.68726 4.70210 Beta virt. eigenvalues -- 4.70914 4.72167 4.72879 4.74506 4.75308 Beta virt. eigenvalues -- 4.77621 4.78519 4.79630 4.80843 4.81845 Beta virt. eigenvalues -- 4.84172 4.86511 4.87858 4.89381 4.90828 Beta virt. eigenvalues -- 4.92463 4.95245 4.96033 4.97890 4.98957 Beta virt. eigenvalues -- 5.02206 5.02403 5.03918 5.04421 5.06875 Beta virt. eigenvalues -- 5.07258 5.08641 5.10270 5.11598 5.12481 Beta virt. eigenvalues -- 5.13522 5.14333 5.15493 5.17024 5.17820 Beta virt. eigenvalues -- 5.20021 5.20780 5.21924 5.23363 5.24458 Beta virt. eigenvalues -- 5.26442 5.27461 5.27862 5.30198 5.31057 Beta virt. eigenvalues -- 5.32969 5.33875 5.36406 5.38369 5.39010 Beta virt. eigenvalues -- 5.40367 5.42637 5.43628 5.46311 5.48737 Beta virt. eigenvalues -- 5.51235 5.52761 5.53548 5.54953 5.56775 Beta virt. eigenvalues -- 5.59759 5.61768 5.64518 5.65512 5.67883 Beta virt. eigenvalues -- 5.70436 5.72594 5.74427 5.79476 5.83866 Beta virt. eigenvalues -- 5.84714 5.87407 5.89428 5.90310 5.92264 Beta virt. eigenvalues -- 5.93490 5.94258 5.96514 5.98355 5.99397 Beta virt. eigenvalues -- 6.04441 6.05083 6.07516 6.09570 6.11440 Beta virt. eigenvalues -- 6.15027 6.16742 6.24179 6.24876 6.32747 Beta virt. eigenvalues -- 6.32816 6.35286 6.36034 6.39466 6.42006 Beta virt. eigenvalues -- 6.45114 6.47868 6.52904 6.55164 6.55746 Beta virt. eigenvalues -- 6.58137 6.59946 6.62588 6.64061 6.66033 Beta virt. eigenvalues -- 6.68249 6.71035 6.73391 6.74208 6.76391 Beta virt. eigenvalues -- 6.78045 6.79983 6.82832 6.86382 6.88999 Beta virt. eigenvalues -- 6.90193 6.94022 6.94771 6.96488 7.00850 Beta virt. eigenvalues -- 7.02146 7.04392 7.04899 7.08178 7.13754 Beta virt. eigenvalues -- 7.17283 7.20511 7.22216 7.23808 7.27783 Beta virt. eigenvalues -- 7.33240 7.34891 7.40455 7.43315 7.52087 Beta virt. eigenvalues -- 7.55761 7.65539 7.79268 7.81823 7.90396 Beta virt. eigenvalues -- 8.00802 8.25751 8.33321 8.43232 13.61348 Beta virt. eigenvalues -- 15.61678 15.80910 16.03108 17.52284 17.88967 Beta virt. eigenvalues -- 18.14097 18.39166 18.75186 19.78406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.386452 0.443906 0.002965 -0.007492 -0.053551 -0.032900 2 C 0.443906 7.200629 0.490725 0.430338 -0.683849 0.111682 3 H 0.002965 0.490725 0.412499 0.004090 -0.004874 -0.022856 4 H -0.007492 0.430338 0.004090 0.406791 -0.024761 -0.005606 5 C -0.053551 -0.683849 -0.004874 -0.024761 6.794357 -0.548169 6 C -0.032900 0.111682 -0.022856 -0.005606 -0.548169 7.097461 7 H 0.001569 -0.067201 -0.036381 -0.006533 0.068343 -0.028248 8 H -0.038819 -0.065929 0.000468 -0.006057 -0.266458 0.497017 9 C 0.002075 -0.022556 0.015821 0.002624 0.249105 -0.460439 10 H 0.001637 -0.001206 0.001563 -0.000554 0.091499 -0.118958 11 C 0.000847 -0.005782 -0.000927 0.000415 -0.111549 0.118268 12 H 0.000053 -0.000660 0.000151 0.000070 -0.000063 -0.023321 13 H 0.000555 0.000633 -0.000257 0.000103 0.002862 -0.010194 14 H -0.000006 0.001802 0.000128 0.000027 -0.014362 0.012676 15 C 0.011315 -0.172974 -0.037221 -0.033261 -0.759575 -0.099892 16 H -0.005095 -0.032587 -0.006212 0.000711 -0.058372 0.017758 17 H 0.001764 0.023401 0.002802 -0.004682 -0.077640 -0.081800 18 H 0.001572 -0.042122 -0.011300 -0.013051 -0.144463 0.020599 19 O -0.003098 0.037387 -0.011588 -0.007755 -0.604692 0.164888 20 O 0.016347 -0.043472 -0.009874 0.002381 -0.055541 -0.062191 21 H 0.003909 -0.007278 0.000351 0.003107 0.030824 0.001154 22 O 0.000227 -0.001447 -0.000617 -0.000038 0.004647 0.073630 23 O 0.000242 0.000834 -0.000661 -0.000362 -0.015717 -0.002138 7 8 9 10 11 12 1 H 0.001569 -0.038819 0.002075 0.001637 0.000847 0.000053 2 C -0.067201 -0.065929 -0.022556 -0.001206 -0.005782 -0.000660 3 H -0.036381 0.000468 0.015821 0.001563 -0.000927 0.000151 4 H -0.006533 -0.006057 0.002624 -0.000554 0.000415 0.000070 5 C 0.068343 -0.266458 0.249105 0.091499 -0.111549 -0.000063 6 C -0.028248 0.497017 -0.460439 -0.118958 0.118268 -0.023321 7 H 0.796732 -0.162329 -0.050246 0.000931 -0.059767 -0.013596 8 H -0.162329 0.827228 -0.124875 -0.009402 -0.018305 -0.020287 9 C -0.050246 -0.124875 6.423930 0.255664 -0.416146 -0.032983 10 H 0.000931 -0.009402 0.255664 0.724269 -0.257235 -0.003514 11 C -0.059767 -0.018305 -0.416146 -0.257235 6.708438 0.412374 12 H -0.013596 -0.020287 -0.032983 -0.003514 0.412374 0.406047 13 H 0.010570 -0.013539 -0.022989 -0.011102 0.425796 -0.006599 14 H -0.009807 0.012526 -0.042704 -0.040185 0.459743 -0.014708 15 C 0.040850 0.023183 -0.042634 -0.020127 0.005370 0.001770 16 H -0.006877 0.015027 -0.016548 -0.002479 0.001137 -0.000221 17 H 0.007791 -0.001996 0.025446 -0.009164 -0.002658 -0.000251 18 H 0.010466 -0.000563 -0.009698 -0.004284 0.002554 0.000078 19 O -0.014195 0.068403 0.028551 -0.042249 0.011204 -0.001284 20 O 0.039100 -0.072323 0.013593 -0.002848 0.001320 -0.000305 21 H -0.003279 0.004616 -0.002016 -0.000171 -0.000725 0.000067 22 O -0.000045 -0.009124 -0.272211 0.034666 0.061844 0.013258 23 O -0.019738 0.022229 -0.103144 0.006831 -0.009742 0.025502 13 14 15 16 17 18 1 H 0.000555 -0.000006 0.011315 -0.005095 0.001764 0.001572 2 C 0.000633 0.001802 -0.172974 -0.032587 0.023401 -0.042122 3 H -0.000257 0.000128 -0.037221 -0.006212 0.002802 -0.011300 4 H 0.000103 0.000027 -0.033261 0.000711 -0.004682 -0.013051 5 C 0.002862 -0.014362 -0.759575 -0.058372 -0.077640 -0.144463 6 C -0.010194 0.012676 -0.099892 0.017758 -0.081800 0.020599 7 H 0.010570 -0.009807 0.040850 -0.006877 0.007791 0.010466 8 H -0.013539 0.012526 0.023183 0.015027 -0.001996 -0.000563 9 C -0.022989 -0.042704 -0.042634 -0.016548 0.025446 -0.009698 10 H -0.011102 -0.040185 -0.020127 -0.002479 -0.009164 -0.004284 11 C 0.425796 0.459743 0.005370 0.001137 -0.002658 0.002554 12 H -0.006599 -0.014708 0.001770 -0.000221 -0.000251 0.000078 13 H 0.351901 0.003660 0.001571 -0.000114 0.000171 0.000291 14 H 0.003660 0.391994 0.000720 0.000180 0.000394 -0.000012 15 C 0.001571 0.000720 6.944680 0.421409 0.394406 0.517368 16 H -0.000114 0.000180 0.421409 0.385732 -0.032381 0.001957 17 H 0.000171 0.000394 0.394406 -0.032381 0.459158 -0.009285 18 H 0.000291 -0.000012 0.517368 0.001957 -0.009285 0.438605 19 O -0.002957 0.002506 0.071656 -0.000841 0.049672 0.023283 20 O 0.009504 -0.000581 0.025199 0.003523 -0.008104 0.000919 21 H -0.000766 -0.000132 -0.003612 0.000190 -0.000907 -0.000977 22 O -0.004389 -0.009409 -0.015251 0.002827 -0.019894 0.001921 23 O -0.003206 -0.002428 0.009771 0.004889 0.002014 0.001344 19 20 21 22 23 1 H -0.003098 0.016347 0.003909 0.000227 0.000242 2 C 0.037387 -0.043472 -0.007278 -0.001447 0.000834 3 H -0.011588 -0.009874 0.000351 -0.000617 -0.000661 4 H -0.007755 0.002381 0.003107 -0.000038 -0.000362 5 C -0.604692 -0.055541 0.030824 0.004647 -0.015717 6 C 0.164888 -0.062191 0.001154 0.073630 -0.002138 7 H -0.014195 0.039100 -0.003279 -0.000045 -0.019738 8 H 0.068403 -0.072323 0.004616 -0.009124 0.022229 9 C 0.028551 0.013593 -0.002016 -0.272211 -0.103144 10 H -0.042249 -0.002848 -0.000171 0.034666 0.006831 11 C 0.011204 0.001320 -0.000725 0.061844 -0.009742 12 H -0.001284 -0.000305 0.000067 0.013258 0.025502 13 H -0.002957 0.009504 -0.000766 -0.004389 -0.003206 14 H 0.002506 -0.000581 -0.000132 -0.009409 -0.002428 15 C 0.071656 0.025199 -0.003612 -0.015251 0.009771 16 H -0.000841 0.003523 0.000190 0.002827 0.004889 17 H 0.049672 -0.008104 -0.000907 -0.019894 0.002014 18 H 0.023283 0.000919 -0.000977 0.001921 0.001344 19 O 9.035353 -0.210848 0.031300 0.003325 0.002693 20 O -0.210848 8.589957 0.094797 -0.000421 -0.000621 21 H 0.031300 0.094797 0.733490 -0.000045 -0.000003 22 O 0.003325 -0.000421 -0.000045 8.691556 -0.294054 23 O 0.002693 -0.000621 -0.000003 -0.294054 8.792540 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000726 0.000064 -0.000117 0.000079 -0.001241 0.001737 2 C 0.000064 0.013860 -0.002237 0.001237 -0.024023 0.001266 3 H -0.000117 -0.002237 0.001936 -0.000605 0.004897 -0.000728 4 H 0.000079 0.001237 -0.000605 0.000413 -0.001353 -0.000215 5 C -0.001241 -0.024023 0.004897 -0.001353 0.052352 -0.019333 6 C 0.001737 0.001266 -0.000728 -0.000215 -0.019333 0.052121 7 H 0.000108 -0.008994 0.001187 -0.000329 0.026840 -0.005980 8 H 0.000190 0.007351 -0.002178 0.000340 -0.025900 -0.016171 9 C -0.000441 0.009005 -0.000467 0.000252 -0.020600 0.021185 10 H -0.000228 -0.001798 -0.000022 -0.000047 0.020114 -0.007587 11 C 0.000340 0.001936 -0.000015 0.000044 -0.003239 0.000467 12 H 0.000092 0.000623 0.000000 0.000023 0.000536 -0.001214 13 H -0.000098 -0.000443 -0.000038 -0.000010 -0.000041 -0.000832 14 H 0.000069 0.000298 0.000015 0.000006 -0.001295 0.001046 15 C -0.000009 -0.002463 -0.001170 -0.000157 0.002234 0.001546 16 H -0.000052 -0.003189 0.000483 -0.000207 0.006427 -0.003079 17 H 0.000077 0.001538 0.000058 0.000026 -0.004206 0.002072 18 H 0.000186 0.004454 -0.000753 0.000282 -0.004479 0.001335 19 O 0.000083 0.002758 -0.000503 0.000396 -0.008433 -0.001874 20 O -0.000017 0.000386 0.000075 -0.000138 0.002161 0.001495 21 H -0.000026 -0.000451 0.000025 -0.000012 0.000244 -0.000042 22 O -0.000186 -0.004421 0.000153 -0.000072 0.013294 -0.010899 23 O 0.000116 0.001345 -0.000101 -0.000004 -0.012170 -0.000380 7 8 9 10 11 12 1 H 0.000108 0.000190 -0.000441 -0.000228 0.000340 0.000092 2 C -0.008994 0.007351 0.009005 -0.001798 0.001936 0.000623 3 H 0.001187 -0.002178 -0.000467 -0.000022 -0.000015 0.000000 4 H -0.000329 0.000340 0.000252 -0.000047 0.000044 0.000023 5 C 0.026840 -0.025900 -0.020600 0.020114 -0.003239 0.000536 6 C -0.005980 -0.016171 0.021185 -0.007587 0.000467 -0.001214 7 H 0.023176 -0.026667 -0.011191 0.008790 -0.005468 -0.000829 8 H -0.026667 0.046362 0.008797 -0.013612 0.012502 0.001881 9 C -0.011191 0.008797 -0.022765 -0.016754 -0.006441 0.009852 10 H 0.008790 -0.013612 -0.016754 0.053136 -0.027348 -0.001948 11 C -0.005468 0.012502 -0.006441 -0.027348 0.037833 -0.005052 12 H -0.000829 0.001881 0.009852 -0.001948 -0.005052 -0.006870 13 H 0.001257 -0.003661 0.003540 0.007253 -0.005480 0.003430 14 H -0.001385 0.001775 -0.011599 -0.010118 0.013730 0.000422 15 C -0.002017 0.004845 -0.004408 -0.005152 0.001177 -0.000186 16 H -0.000056 -0.000758 0.002804 0.001054 -0.000373 -0.000045 17 H -0.001440 0.000882 0.001718 -0.003559 0.001047 0.000181 18 H -0.000977 0.001117 -0.000414 -0.000803 0.000265 0.000001 19 O -0.003491 0.005989 0.005705 -0.004137 0.002266 0.000389 20 O 0.000745 -0.001814 -0.001770 0.000511 -0.000754 -0.000115 21 H 0.000068 -0.000051 0.000130 0.000167 -0.000025 -0.000002 22 O 0.008971 -0.005804 -0.003742 -0.000245 0.002889 -0.002541 23 O -0.008658 0.002971 0.031627 0.005803 -0.017300 -0.002265 13 14 15 16 17 18 1 H -0.000098 0.000069 -0.000009 -0.000052 0.000077 0.000186 2 C -0.000443 0.000298 -0.002463 -0.003189 0.001538 0.004454 3 H -0.000038 0.000015 -0.001170 0.000483 0.000058 -0.000753 4 H -0.000010 0.000006 -0.000157 -0.000207 0.000026 0.000282 5 C -0.000041 -0.001295 0.002234 0.006427 -0.004206 -0.004479 6 C -0.000832 0.001046 0.001546 -0.003079 0.002072 0.001335 7 H 0.001257 -0.001385 -0.002017 -0.000056 -0.001440 -0.000977 8 H -0.003661 0.001775 0.004845 -0.000758 0.000882 0.001117 9 C 0.003540 -0.011599 -0.004408 0.002804 0.001718 -0.000414 10 H 0.007253 -0.010118 -0.005152 0.001054 -0.003559 -0.000803 11 C -0.005480 0.013730 0.001177 -0.000373 0.001047 0.000265 12 H 0.003430 0.000422 -0.000186 -0.000045 0.000181 0.000001 13 H -0.000274 -0.004993 -0.000085 0.000021 -0.000149 0.000037 14 H -0.004993 0.010356 0.000399 -0.000081 0.000220 0.000033 15 C -0.000085 0.000399 0.012784 -0.000645 -0.000599 -0.004093 16 H 0.000021 -0.000081 -0.000645 -0.003101 0.000434 -0.002248 17 H -0.000149 0.000220 -0.000599 0.000434 0.001826 0.000341 18 H 0.000037 0.000033 -0.004093 -0.002248 0.000341 0.004208 19 O -0.000626 0.000403 -0.000479 -0.001130 0.001395 0.001693 20 O 0.000240 -0.000134 -0.000605 0.000164 -0.000007 -0.000440 21 H -0.000002 -0.000012 0.000102 0.000023 -0.000044 -0.000031 22 O -0.001324 0.008623 0.000615 -0.001183 -0.004384 -0.001053 23 O 0.002305 -0.007335 0.004862 -0.000308 0.002098 0.001048 19 20 21 22 23 1 H 0.000083 -0.000017 -0.000026 -0.000186 0.000116 2 C 0.002758 0.000386 -0.000451 -0.004421 0.001345 3 H -0.000503 0.000075 0.000025 0.000153 -0.000101 4 H 0.000396 -0.000138 -0.000012 -0.000072 -0.000004 5 C -0.008433 0.002161 0.000244 0.013294 -0.012170 6 C -0.001874 0.001495 -0.000042 -0.010899 -0.000380 7 H -0.003491 0.000745 0.000068 0.008971 -0.008658 8 H 0.005989 -0.001814 -0.000051 -0.005804 0.002971 9 C 0.005705 -0.001770 0.000130 -0.003742 0.031627 10 H -0.004137 0.000511 0.000167 -0.000245 0.005803 11 C 0.002266 -0.000754 -0.000025 0.002889 -0.017300 12 H 0.000389 -0.000115 -0.000002 -0.002541 -0.002265 13 H -0.000626 0.000240 -0.000002 -0.001324 0.002305 14 H 0.000403 -0.000134 -0.000012 0.008623 -0.007335 15 C -0.000479 -0.000605 0.000102 0.000615 0.004862 16 H -0.001130 0.000164 0.000023 -0.001183 -0.000308 17 H 0.001395 -0.000007 -0.000044 -0.004384 0.002098 18 H 0.001693 -0.000440 -0.000031 -0.001053 0.001048 19 O 0.002545 -0.000068 -0.000331 -0.003093 0.000746 20 O -0.000068 -0.000775 0.000467 0.000485 -0.000029 21 H -0.000331 0.000467 -0.000193 0.000010 -0.000017 22 O -0.003093 0.000485 0.000010 0.477355 -0.175276 23 O 0.000746 -0.000029 -0.000017 -0.175276 0.865768 Mulliken charges and spin densities: 1 2 1 H 0.265526 0.000001 2 C -1.594274 -0.001898 3 H 0.211204 -0.000105 4 H 0.259494 -0.000052 5 C 2.182000 0.002786 6 C -0.618420 0.015934 7 H 0.501888 -0.006341 8 H 0.339306 -0.001616 9 C 0.602380 -0.005977 10 H 0.406419 0.003471 11 C -1.326473 0.002998 12 H 0.258422 -0.003639 13 H 0.268495 0.000028 14 H 0.247978 0.000442 15 C -1.284719 0.006497 16 H 0.306384 -0.005047 17 H 0.281744 -0.000475 18 H 0.214796 -0.000292 19 O -0.630715 0.000205 20 O -0.329509 0.000063 21 H 0.116105 0.000000 22 O -0.260956 0.298170 23 O -0.417076 0.694847 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.858050 -0.002055 5 C 2.182000 0.002786 6 C 0.222774 0.007977 9 C 1.008800 -0.002507 11 C -0.551578 -0.000171 15 C -0.481795 0.000683 19 O -0.630715 0.000205 20 O -0.213404 0.000063 22 O -0.260956 0.298170 23 O -0.417076 0.694847 Electronic spatial extent (au): = 1643.7691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5913 Y= 1.0890 Z= 1.1600 Tot= 3.0408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1291 YY= -61.2552 ZZ= -62.2467 XY= 4.5775 XZ= -1.6097 YZ= 0.3942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0813 YY= -0.0449 ZZ= -1.0364 XY= 4.5775 XZ= -1.6097 YZ= 0.3942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.6951 YYY= 2.8598 ZZZ= -4.3635 XYY= -6.4305 XXY= 25.1767 XXZ= -2.4974 XZZ= 3.3121 YZZ= -0.0231 YYZ= -0.6355 XYZ= -1.4716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1152.2806 YYYY= -569.9027 ZZZZ= -271.3764 XXXY= -42.3763 XXXZ= 12.1777 YYYX= -27.1163 YYYZ= -1.9781 ZZZX= 4.0558 ZZZY= -4.6276 XXYY= -287.5862 XXZZ= -256.0289 YYZZ= -137.7913 XXYZ= -3.3647 YYXZ= 1.6852 ZZXY= -8.0408 N-N= 6.087265376038D+02 E-N=-2.475505786951D+03 KE= 5.340880242164D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03995 -0.01425 -0.01332 2 C(13) 0.00075 0.84041 0.29988 0.28033 3 H(1) 0.00000 0.01056 0.00377 0.00352 4 H(1) 0.00005 0.21982 0.07844 0.07332 5 C(13) -0.00052 -0.58514 -0.20879 -0.19518 6 C(13) 0.00231 2.59940 0.92753 0.86707 7 H(1) -0.00033 -1.45986 -0.52091 -0.48696 8 H(1) -0.00036 -1.62348 -0.57930 -0.54154 9 C(13) -0.01016 -11.41734 -4.07399 -3.80841 10 H(1) -0.00033 -1.49079 -0.53195 -0.49727 11 C(13) 0.00494 5.55133 1.98085 1.85172 12 H(1) -0.00003 -0.15010 -0.05356 -0.05007 13 H(1) -0.00042 -1.88618 -0.67304 -0.62916 14 H(1) -0.00028 -1.23876 -0.44202 -0.41321 15 C(13) 0.00007 0.08354 0.02981 0.02787 16 H(1) -0.00006 -0.25920 -0.09249 -0.08646 17 H(1) 0.00019 0.82965 0.29604 0.27674 18 H(1) 0.00005 0.22644 0.08080 0.07553 19 O(17) 0.00029 -0.17704 -0.06317 -0.05905 20 O(17) -0.00003 0.01760 0.00628 0.00587 21 H(1) 0.00000 -0.00168 -0.00060 -0.00056 22 O(17) 0.04171 -25.28524 -9.02240 -8.43425 23 O(17) 0.04036 -24.46803 -8.73080 -8.16166 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001551 -0.000907 -0.000644 2 Atom 0.002751 -0.001647 -0.001104 3 Atom 0.002078 -0.001406 -0.000672 4 Atom 0.001722 -0.000902 -0.000820 5 Atom 0.006164 -0.003125 -0.003039 6 Atom 0.003230 -0.008209 0.004979 7 Atom 0.006508 -0.006751 0.000244 8 Atom 0.000845 0.000753 -0.001599 9 Atom 0.000344 0.007597 -0.007940 10 Atom 0.001434 0.005611 -0.007045 11 Atom -0.007889 0.010876 -0.002987 12 Atom -0.007581 0.009019 -0.001438 13 Atom -0.002398 0.005414 -0.003016 14 Atom -0.004034 0.009572 -0.005538 15 Atom 0.005959 -0.003805 -0.002154 16 Atom 0.006246 -0.001514 -0.004732 17 Atom 0.007019 -0.004876 -0.002143 18 Atom 0.002774 -0.001384 -0.001389 19 Atom 0.002737 -0.001857 -0.000879 20 Atom 0.001353 -0.000140 -0.001213 21 Atom 0.001007 -0.000297 -0.000711 22 Atom 0.768283 0.083159 -0.851443 23 Atom 1.354923 0.100975 -1.455899 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000634 -0.001017 0.000257 2 Atom -0.000013 -0.001473 -0.000095 3 Atom 0.000430 -0.001653 -0.000299 4 Atom 0.000113 -0.000371 -0.000010 5 Atom -0.001293 -0.000740 0.000061 6 Atom -0.001550 -0.016345 -0.005201 7 Atom -0.006531 -0.010668 0.002992 8 Atom -0.003907 -0.002956 0.002348 9 Atom -0.011322 -0.001825 0.003039 10 Atom -0.010438 0.004205 -0.005643 11 Atom 0.007097 0.010032 0.014621 12 Atom -0.000230 0.001145 0.007403 13 Atom -0.002535 0.000015 0.001932 14 Atom 0.004176 -0.000530 -0.000834 15 Atom 0.003807 0.000135 -0.000823 16 Atom 0.005907 0.000386 -0.000353 17 Atom 0.004098 0.006432 0.001703 18 Atom 0.001486 0.001156 0.000294 19 Atom -0.002032 0.002112 -0.000684 20 Atom -0.001558 0.000149 -0.000368 21 Atom -0.000845 0.000081 -0.000049 22 Atom 1.178281 -0.187279 -0.104605 23 Atom 2.122697 -0.313071 -0.205086 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.568 -0.203 -0.190 0.0735 0.9201 -0.3847 1 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 0.4131 0.3230 0.8515 Bcc 0.0021 1.123 0.401 0.375 0.9077 -0.2215 -0.3563 Baa -0.0017 -0.231 -0.082 -0.077 0.1965 0.7836 0.5894 2 C(13) Bbb -0.0015 -0.205 -0.073 -0.068 0.2534 -0.6213 0.7415 Bcc 0.0032 0.436 0.156 0.145 0.9472 0.0036 -0.3206 Baa -0.0015 -0.825 -0.294 -0.275 0.2030 0.7426 0.6382 3 H(1) Bbb -0.0014 -0.730 -0.261 -0.244 -0.3904 0.6591 -0.6428 Bcc 0.0029 1.555 0.555 0.519 0.8980 0.1187 -0.4237 Baa -0.0009 -0.484 -0.173 -0.161 -0.0639 0.9862 -0.1530 4 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 0.1328 0.1604 0.9781 Bcc 0.0018 0.949 0.339 0.317 0.9891 0.0422 -0.1412 Baa -0.0033 -0.444 -0.158 -0.148 0.1469 0.9721 0.1828 5 C(13) Bbb -0.0031 -0.415 -0.148 -0.138 0.0516 -0.1920 0.9800 Bcc 0.0064 0.859 0.306 0.286 0.9878 -0.1346 -0.0783 Baa -0.0154 -2.069 -0.738 -0.690 0.5732 0.5568 0.6012 6 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 -0.4647 0.8252 -0.3211 Bcc 0.0207 2.782 0.993 0.928 -0.6749 -0.0953 0.7317 Baa -0.0099 -5.263 -1.878 -1.755 0.5224 0.7915 0.3171 7 H(1) Bbb -0.0067 -3.601 -1.285 -1.201 0.3510 -0.5386 0.7660 Bcc 0.0166 8.864 3.163 2.957 0.7771 -0.2888 -0.5592 Baa -0.0036 -1.930 -0.689 -0.644 0.6505 0.1858 0.7365 8 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 0.3810 0.7590 -0.5280 Bcc 0.0065 3.446 1.230 1.149 0.6571 -0.6240 -0.4229 Baa -0.0086 -1.154 -0.412 -0.385 -0.2625 -0.3521 0.8984 9 C(13) Bbb -0.0078 -1.043 -0.372 -0.348 0.7698 0.4850 0.4150 Bcc 0.0164 2.197 0.784 0.733 -0.5818 0.8005 0.1437 Baa -0.0092 -4.914 -1.753 -1.639 -0.0663 0.3139 0.9471 10 H(1) Bbb -0.0071 -3.775 -1.347 -1.259 0.7943 0.5911 -0.1403 Bcc 0.0163 8.689 3.101 2.898 -0.6039 0.7430 -0.2886 Baa -0.0165 -2.218 -0.791 -0.740 -0.6610 -0.2127 0.7196 11 C(13) Bbb -0.0077 -1.033 -0.369 -0.344 0.6695 -0.6003 0.4376 Bcc 0.0242 3.250 1.160 1.084 0.3389 0.7710 0.5392 Baa -0.0080 -4.290 -1.531 -1.431 0.9267 0.1601 -0.3401 12 H(1) Bbb -0.0048 -2.571 -0.917 -0.857 0.3755 -0.4323 0.8198 Bcc 0.0129 6.861 2.448 2.289 0.0158 0.8874 0.4608 Baa -0.0038 -2.042 -0.728 -0.681 -0.5666 -0.3147 0.7615 13 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 0.7792 0.0960 0.6194 Bcc 0.0065 3.481 1.242 1.161 -0.2680 0.9443 0.1908 Baa -0.0057 -3.064 -1.093 -1.022 0.4672 -0.0794 0.8806 14 H(1) Bbb -0.0051 -2.701 -0.964 -0.901 0.8412 -0.2668 -0.4703 Bcc 0.0108 5.766 2.057 1.923 0.2723 0.9605 -0.0578 Baa -0.0053 -0.715 -0.255 -0.238 -0.3121 0.9163 0.2510 15 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 0.0955 -0.2326 0.9679 Bcc 0.0073 0.975 0.348 0.325 0.9452 0.3260 -0.0149 Baa -0.0052 -2.781 -0.992 -0.928 -0.3375 0.6077 0.7189 16 H(1) Bbb -0.0042 -2.254 -0.804 -0.752 0.3337 -0.6368 0.6950 Bcc 0.0094 5.035 1.796 1.679 0.8802 0.4745 0.0121 Baa -0.0062 -3.323 -1.186 -1.108 -0.3989 0.8789 0.2615 17 H(1) Bbb -0.0053 -2.827 -1.009 -0.943 -0.3164 -0.3996 0.8604 Bcc 0.0115 6.150 2.195 2.052 0.8607 0.2604 0.4374 Baa -0.0019 -1.006 -0.359 -0.335 -0.3585 0.8788 0.3149 18 H(1) Bbb -0.0017 -0.882 -0.315 -0.294 -0.1140 -0.3760 0.9196 Bcc 0.0035 1.888 0.674 0.630 0.9266 0.2937 0.2350 Baa -0.0026 0.191 0.068 0.064 0.3896 0.9141 -0.1122 19 O(17) Bbb -0.0018 0.130 0.046 0.043 -0.3162 0.2472 0.9159 Bcc 0.0044 -0.321 -0.114 -0.107 0.8650 -0.3213 0.3854 Baa -0.0014 0.103 0.037 0.034 0.2681 0.5529 0.7889 20 O(17) Bbb -0.0009 0.068 0.024 0.023 0.4725 0.6382 -0.6078 Bcc 0.0024 -0.171 -0.061 -0.057 0.8396 -0.5357 0.0901 Baa -0.0007 -0.385 -0.137 -0.128 0.2604 0.6045 0.7529 21 H(1) Bbb -0.0007 -0.376 -0.134 -0.125 0.3585 0.6635 -0.6567 Bcc 0.0014 0.761 0.272 0.254 0.8965 -0.4409 0.0439 Baa -0.8798 63.664 22.717 21.236 0.2688 -0.2273 0.9360 22 O(17) Bbb -0.7909 57.227 20.420 19.089 -0.5401 0.7690 0.3419 Bcc 1.6707 -120.891 -43.137 -40.325 0.7975 0.5974 -0.0840 Baa -1.5095 109.225 38.974 36.434 0.4624 -0.5178 0.7197 23 O(17) Bbb -1.4633 105.885 37.783 35.320 -0.3856 0.6135 0.6891 Bcc 2.9728 -215.111 -76.757 -71.753 0.7984 0.5962 -0.0841 --------------------------------------------------------------------------------- 1\1\GINC-NODE223\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.418534 4993,0.2111001549,1.717352378\C,-2.1807242249,-0.7007138573,1.17104491 99\H,-1.8122078366,-1.4356852191,1.8863654571\H,-3.0918286481,-1.09218 46577,0.7178542317\C,-1.1278586575,-0.4429352271,0.1000238917\C,0.1155 19244,0.1897457568,0.7335261605\H,0.5242568154,-0.486131632,1.48606074 45\H,-0.1984022468,1.0922451203,1.2572641715\C,1.228779967,0.579501531 9,-0.2227662516\H,0.8151075695,0.9151353209,-1.1729177696\C,2.17007287 31,1.6177452201,0.3505201395\H,2.5809920484,1.2773295486,1.3002039017\ H,1.6249577411,2.5459296002,0.5163665471\H,2.9905332673,1.8159144765,- 0.3373954982\C,-0.8253994518,-1.7198034414,-0.6728666171\H,-0.33049098 53,-2.4359671806,-0.018445831\H,-0.1698417639,-1.5253091286,-1.5188160 824\H,-1.7494810469,-2.1617699522,-1.0434650116\O,-1.6525272973,0.4170 793486,-0.9290155455\O,-1.9779456805,1.6909682381,-0.3782554798\H,-2.9 391688715,1.6655362475,-0.3939424498\O,2.0078590363,-0.5943921348,-0.6 395097084\O,2.5618276482,-1.2124801336,0.3593057018\\Version=EM64L-G09 RevD.01\State=2-A\HF=-537.1866261\S2=0.754635\S2-1=0.\S2A=0.750014\RMS D=4.103e-09\RMSF=9.952e-06\Dipole=-1.0186618,0.4459156,0.4412563\Quadr upole=0.9163776,-0.1141248,-0.8022528,3.3761699,-1.208531,0.3374717\PG =C01 [X(C6H13O4)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 4 days 18 hours 1 minutes 47.7 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 13:12:31 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=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-hp-avtz-r26.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.4185344993,0.2111001549,1.717352378 C,0,-2.1807242249,-0.7007138573,1.1710449199 H,0,-1.8122078366,-1.4356852191,1.8863654571 H,0,-3.0918286481,-1.0921846577,0.7178542317 C,0,-1.1278586575,-0.4429352271,0.1000238917 C,0,0.115519244,0.1897457568,0.7335261605 H,0,0.5242568154,-0.486131632,1.4860607445 H,0,-0.1984022468,1.0922451203,1.2572641715 C,0,1.228779967,0.5795015319,-0.2227662516 H,0,0.8151075695,0.9151353209,-1.1729177696 C,0,2.1700728731,1.6177452201,0.3505201395 H,0,2.5809920484,1.2773295486,1.3002039017 H,0,1.6249577411,2.5459296002,0.5163665471 H,0,2.9905332673,1.8159144765,-0.3373954982 C,0,-0.8253994518,-1.7198034414,-0.6728666171 H,0,-0.3304909853,-2.4359671806,-0.018445831 H,0,-0.1698417639,-1.5253091286,-1.5188160824 H,0,-1.7494810469,-2.1617699522,-1.0434650116 O,0,-1.6525272973,0.4170793486,-0.9290155455 O,0,-1.9779456805,1.6909682381,-0.3782554798 H,0,-2.9391688715,1.6655362475,-0.3939424498 O,0,2.0078590363,-0.5943921348,-0.6395097084 O,0,2.5618276482,-1.2124801336,0.3593057018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5238 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5322 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4401 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.091 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5185 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5141 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.4692 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4255 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9617 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.2987 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0098 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0624 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2082 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2556 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.9853 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2411 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8737 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.6153 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.5809 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.2586 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.1517 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.1472 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.4767 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8751 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.1391 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8286 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5874 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.5369 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.487 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 113.1618 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 111.2422 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.7974 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 101.5452 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 109.0023 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.5063 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.3221 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.733 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.8064 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8697 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.556 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6724 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.375 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1428 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.121 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.8522 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.6155 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.924 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.434 calculate D2E/DX2 analytically ! ! A39 A(9,22,23) 112.849 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.3214 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.9042 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -66.4837 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.2834 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.491 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.9115 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.4171 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.8085 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.6121 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 59.9412 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -55.9534 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -176.68 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -64.3135 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 179.7919 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.0653 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -177.9982 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 66.1073 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -54.6193 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.4399 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.9149 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.3385 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.4101 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.2351 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.1884 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.84 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 55.1948 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.3816 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 63.1221 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -58.5191 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -179.1332 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 34.169 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 159.0664 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) -77.8222 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 158.0094 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -77.0932 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) 46.0181 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -86.7386 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 38.1588 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) 161.2702 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 55.2797 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -64.447 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 175.9954 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -179.9911 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 60.2823 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -59.2753 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -69.0611 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) 171.2123 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 51.6547 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,23) -59.6129 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,23) -177.1723 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,23) 65.8509 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -108.5048 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 -2.418534 0.211100 1.717352 2 6 0 -2.180724 -0.700714 1.171045 3 1 0 -1.812208 -1.435685 1.886365 4 1 0 -3.091829 -1.092185 0.717854 5 6 0 -1.127859 -0.442935 0.100024 6 6 0 0.115519 0.189746 0.733526 7 1 0 0.524257 -0.486132 1.486061 8 1 0 -0.198402 1.092245 1.257264 9 6 0 1.228780 0.579502 -0.222766 10 1 0 0.815108 0.915135 -1.172918 11 6 0 2.170073 1.617745 0.350520 12 1 0 2.580992 1.277330 1.300204 13 1 0 1.624958 2.545930 0.516367 14 1 0 2.990533 1.815914 -0.337395 15 6 0 -0.825399 -1.719803 -0.672867 16 1 0 -0.330491 -2.435967 -0.018446 17 1 0 -0.169842 -1.525309 -1.518816 18 1 0 -1.749481 -2.161770 -1.043465 19 8 0 -1.652527 0.417079 -0.929016 20 8 0 -1.977946 1.690968 -0.378255 21 1 0 -2.939169 1.665536 -0.393942 22 8 0 2.007859 -0.594392 -0.639510 23 8 0 2.561828 -1.212480 0.359306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089225 0.000000 3 H 1.762980 1.089803 0.000000 4 H 1.775070 1.090295 1.766590 0.000000 5 C 2.170105 1.523831 2.155204 2.158800 0.000000 6 C 2.718418 2.501415 2.772579 3.454080 1.532188 7 H 3.033092 2.731703 2.553618 3.746133 2.156954 8 H 2.432506 2.674273 3.064403 3.665326 2.135386 9 C 4.147612 3.899536 4.213908 4.727257 2.589076 10 H 4.393833 4.132812 4.667800 4.782102 2.690698 11 C 4.990210 4.997794 5.247935 5.930115 3.896858 12 H 5.128950 5.157837 5.196560 6.175324 4.260906 13 H 4.821164 5.045048 5.435463 5.960247 4.084685 14 H 6.004618 5.945647 6.211629 6.823908 4.717509 15 C 3.461158 2.505087 2.757568 2.732162 1.522903 16 H 3.792082 2.801670 2.612347 3.157986 2.149885 17 H 4.306335 3.458173 3.781621 3.705172 2.170247 18 H 3.701386 2.687882 3.019112 2.459300 2.156009 19 O 2.762690 2.436946 3.374108 2.657376 1.440078 20 O 2.603018 2.856850 3.864187 3.191885 2.346262 21 H 2.616106 2.936590 4.010913 2.977318 2.823207 22 O 5.079033 4.564388 4.656257 5.300665 3.225302 23 O 5.354893 4.838659 4.638310 5.666291 3.777990 6 7 8 9 10 6 C 0.000000 7 H 1.090956 0.000000 8 H 1.089657 1.750959 0.000000 9 C 1.518471 2.133546 2.119020 0.000000 10 H 2.156419 3.019654 2.639006 1.089295 0.000000 11 C 2.531218 2.902492 2.589983 1.514146 2.156491 12 H 2.753637 2.715603 2.785881 2.152877 3.060370 13 H 2.806629 3.368270 2.446788 2.137782 2.483753 14 H 3.472320 3.834961 3.638124 2.155373 2.498395 15 C 2.551401 2.829220 3.467874 3.115934 3.143917 16 H 2.767446 2.606912 3.754087 3.400901 3.724928 17 H 2.845328 3.254374 3.815629 2.840091 2.654344 18 H 3.487915 3.791589 4.276425 4.130152 4.007645 19 O 2.437563 3.374429 2.711116 2.971044 2.529184 20 O 2.805766 3.804794 2.490014 3.397444 3.005753 21 H 3.574949 4.489923 3.250684 4.310519 3.906980 22 O 2.465978 2.594387 3.363047 1.469240 1.996460 23 O 2.844416 2.439027 3.706340 2.308034 3.150474 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.089120 1.771369 0.000000 14 H 1.088878 1.771872 1.768227 0.000000 15 C 4.599935 4.947658 5.061127 5.212982 0.000000 16 H 4.777190 4.899402 5.378578 5.404575 1.089078 17 H 4.341475 4.834123 4.892674 4.748421 1.087757 18 H 5.620572 6.006096 5.998529 6.228021 1.089314 19 O 4.206077 4.861290 4.166898 4.885158 2.305650 20 O 4.212189 4.875678 3.809491 4.970218 3.612274 21 H 5.163416 5.787315 4.736561 5.931878 4.000793 22 O 2.428997 2.755778 3.368128 2.620401 3.048773 23 O 2.857223 2.661730 3.876601 3.136934 3.577159 16 17 18 19 20 16 H 0.000000 17 H 1.762446 0.000000 18 H 1.771830 1.768135 0.000000 19 O 3.273651 2.513781 2.583208 0.000000 20 O 4.458157 3.861937 3.916413 1.425492 0.000000 21 H 4.875298 4.372186 4.060235 1.870934 0.961688 22 O 3.040559 2.526295 4.091144 3.808585 4.601931 23 O 3.163088 3.329748 4.632095 4.698513 5.439076 21 22 23 21 H 0.000000 22 O 5.444324 0.000000 23 O 6.253905 1.298671 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 -2.397967 0.164097 1.739129 2 6 0 -2.154376 -0.739214 1.181363 3 1 0 -1.768889 -1.476313 1.885462 4 1 0 -3.065192 -1.137949 0.733963 5 6 0 -1.116381 -0.457479 0.101894 6 6 0 0.125507 0.184957 0.728465 7 1 0 0.550852 -0.492901 1.469933 8 1 0 -0.194307 1.078195 1.264375 9 6 0 1.223428 0.598312 -0.235621 10 1 0 0.795384 0.937833 -1.177994 11 6 0 2.157450 1.642955 0.337933 12 1 0 2.582797 1.298622 1.279820 13 1 0 1.602327 2.562384 0.518681 14 1 0 2.967923 1.858364 -0.356608 15 6 0 -0.805906 -1.722756 -0.686719 16 1 0 -0.294935 -2.438830 -0.044662 17 1 0 -0.161953 -1.511605 -1.537574 18 1 0 -1.728171 -2.172953 -1.051897 19 8 0 -1.662944 0.405694 -0.913008 20 8 0 -1.998708 1.669861 -0.346289 21 1 0 -2.959641 1.632209 -0.352086 22 8 0 2.012943 -0.561337 -0.672135 23 8 0 2.585390 -1.181943 0.314627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330031 0.9093214 0.7525058 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 608.7426321337 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 = 608.7265376038 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r26.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) = -537.186626059 A.U. after 1 cycles NFock= 1 Conv=0.42D-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 0.12051238D+03 **** Warning!!: The largest beta MO coefficient is 0.11716548D+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= 7.19D+01 1.22D+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= 1.22D+01 5.39D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.32D-01 7.54D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.30D-03 1.18D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.05D-04 1.10D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D-06 8.74D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.18D-08 8.32D-06. 45 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.25D-10 8.37D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-12 7.38D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 5.91D-14 9.93D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.72D-15 3.54D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 9.89D-16 2.21D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 3.31D-15 4.54D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 9.08D-16 2.25D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 6.43D-15 6.82D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 1.02D-14 1.05D-08. 3 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 4.08D-15 4.19D-09. 3 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 4.16D-15 3.03D-09. 3 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 7.94D-15 6.01D-09. 3 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 6.36D-15 4.78D-09. 1 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 1.47D-15 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 566 with 72 vectors. Isotropic polarizability for W= 0.000000 93.54 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 -- -19.36743 -19.31654 -19.31613 -19.31572 -10.35741 Alpha occ. eigenvalues -- -10.35229 -10.29135 -10.28500 -10.28351 -10.27996 Alpha occ. eigenvalues -- -1.30299 -1.24044 -1.02968 -0.98373 -0.89772 Alpha occ. eigenvalues -- -0.86254 -0.80114 -0.80038 -0.70124 -0.67261 Alpha occ. eigenvalues -- -0.62879 -0.61556 -0.59859 -0.58352 -0.57016 Alpha occ. eigenvalues -- -0.55991 -0.54000 -0.51310 -0.49868 -0.48966 Alpha occ. eigenvalues -- -0.48176 -0.47948 -0.47023 -0.46278 -0.44202 Alpha occ. eigenvalues -- -0.43375 -0.42460 -0.39124 -0.36456 -0.36081 Alpha occ. eigenvalues -- -0.35547 Alpha virt. eigenvalues -- 0.02577 0.03526 0.03835 0.03927 0.05270 Alpha virt. eigenvalues -- 0.05408 0.05650 0.05930 0.06416 0.07452 Alpha virt. eigenvalues -- 0.07944 0.08198 0.08407 0.09490 0.10291 Alpha virt. eigenvalues -- 0.10935 0.11088 0.11661 0.12491 0.12606 Alpha virt. eigenvalues -- 0.12833 0.13233 0.13714 0.13793 0.14216 Alpha virt. eigenvalues -- 0.14414 0.14736 0.15114 0.15647 0.16243 Alpha virt. eigenvalues -- 0.16920 0.17264 0.17498 0.17911 0.18597 Alpha virt. eigenvalues -- 0.18741 0.19492 0.19825 0.20229 0.20987 Alpha virt. eigenvalues -- 0.21254 0.21668 0.22589 0.23178 0.23556 Alpha virt. eigenvalues -- 0.24064 0.24161 0.24517 0.25023 0.25604 Alpha virt. eigenvalues -- 0.25690 0.26140 0.26616 0.27262 0.28005 Alpha virt. eigenvalues -- 0.28330 0.28620 0.28778 0.29335 0.29473 Alpha virt. eigenvalues -- 0.30044 0.30454 0.30828 0.31925 0.32212 Alpha virt. eigenvalues -- 0.32670 0.33166 0.33288 0.34414 0.34532 Alpha virt. eigenvalues -- 0.34920 0.35431 0.36148 0.36207 0.36647 Alpha virt. eigenvalues -- 0.36821 0.37502 0.38222 0.38350 0.38942 Alpha virt. eigenvalues -- 0.39516 0.39608 0.39957 0.40255 0.40969 Alpha virt. eigenvalues -- 0.41093 0.41520 0.41840 0.42302 0.42616 Alpha virt. eigenvalues -- 0.43023 0.43331 0.44628 0.44676 0.44835 Alpha virt. eigenvalues -- 0.45610 0.46158 0.46435 0.47025 0.47189 Alpha virt. eigenvalues -- 0.47960 0.48291 0.48992 0.49253 0.49499 Alpha virt. eigenvalues -- 0.50233 0.50472 0.50808 0.50959 0.51073 Alpha virt. eigenvalues -- 0.51451 0.52270 0.52759 0.53216 0.53705 Alpha virt. eigenvalues -- 0.54587 0.54996 0.55625 0.55861 0.56749 Alpha virt. eigenvalues -- 0.57090 0.57363 0.57625 0.57858 0.58698 Alpha virt. eigenvalues -- 0.59692 0.60336 0.61036 0.61304 0.62121 Alpha virt. eigenvalues -- 0.62367 0.63284 0.63452 0.63938 0.64419 Alpha virt. eigenvalues -- 0.65238 0.65569 0.66912 0.67410 0.67622 Alpha virt. eigenvalues -- 0.68332 0.69404 0.70251 0.70685 0.71409 Alpha virt. eigenvalues -- 0.72704 0.73194 0.73664 0.74319 0.75387 Alpha virt. eigenvalues -- 0.75704 0.76203 0.76706 0.77145 0.77671 Alpha virt. eigenvalues -- 0.78362 0.79326 0.79818 0.80116 0.80737 Alpha virt. eigenvalues -- 0.81041 0.81375 0.82358 0.82828 0.83202 Alpha virt. eigenvalues -- 0.84046 0.84147 0.84349 0.85929 0.86288 Alpha virt. eigenvalues -- 0.86623 0.87530 0.87853 0.88184 0.88705 Alpha virt. eigenvalues -- 0.89484 0.89793 0.90552 0.90732 0.90989 Alpha virt. eigenvalues -- 0.92192 0.93031 0.93286 0.93725 0.93964 Alpha virt. eigenvalues -- 0.95298 0.95537 0.95826 0.96495 0.96908 Alpha virt. eigenvalues -- 0.97095 0.97501 0.98728 0.99227 0.99391 Alpha virt. eigenvalues -- 0.99997 1.00908 1.01206 1.02024 1.02532 Alpha virt. eigenvalues -- 1.02907 1.03632 1.04981 1.05268 1.05738 Alpha virt. eigenvalues -- 1.06229 1.07313 1.07615 1.07878 1.08381 Alpha virt. eigenvalues -- 1.08650 1.09509 1.10111 1.11027 1.11357 Alpha virt. eigenvalues -- 1.12333 1.13084 1.13472 1.13764 1.15338 Alpha virt. eigenvalues -- 1.15634 1.16250 1.16639 1.16933 1.18005 Alpha virt. eigenvalues -- 1.18560 1.18948 1.20274 1.20537 1.20983 Alpha virt. eigenvalues -- 1.22127 1.22543 1.23213 1.23466 1.24343 Alpha virt. eigenvalues -- 1.25119 1.25774 1.26280 1.28031 1.28353 Alpha virt. eigenvalues -- 1.28716 1.29259 1.30022 1.31653 1.32348 Alpha virt. eigenvalues -- 1.32576 1.32797 1.33801 1.34608 1.35664 Alpha virt. eigenvalues -- 1.35987 1.36834 1.37580 1.38624 1.39065 Alpha virt. eigenvalues -- 1.39567 1.39994 1.40895 1.42230 1.42680 Alpha virt. eigenvalues -- 1.43545 1.44722 1.44900 1.46320 1.46486 Alpha virt. eigenvalues -- 1.46634 1.48105 1.48898 1.49297 1.49742 Alpha virt. eigenvalues -- 1.51026 1.51216 1.52014 1.52222 1.53713 Alpha virt. eigenvalues -- 1.54006 1.54597 1.55065 1.56176 1.57094 Alpha virt. eigenvalues -- 1.57260 1.57789 1.58064 1.58665 1.58897 Alpha virt. eigenvalues -- 1.59314 1.60257 1.60640 1.61294 1.61814 Alpha virt. eigenvalues -- 1.62308 1.63617 1.64041 1.64911 1.65264 Alpha virt. eigenvalues -- 1.66270 1.66874 1.67428 1.68091 1.68778 Alpha virt. eigenvalues -- 1.69391 1.70103 1.71510 1.71836 1.72347 Alpha virt. eigenvalues -- 1.73257 1.73698 1.74406 1.75586 1.76320 Alpha virt. eigenvalues -- 1.76779 1.77188 1.77756 1.78443 1.79533 Alpha virt. eigenvalues -- 1.80833 1.81426 1.81669 1.81892 1.82803 Alpha virt. eigenvalues -- 1.83524 1.84923 1.85759 1.86358 1.86950 Alpha virt. eigenvalues -- 1.87547 1.87937 1.89265 1.90321 1.91691 Alpha virt. eigenvalues -- 1.92101 1.93052 1.93889 1.94189 1.95166 Alpha virt. eigenvalues -- 1.96096 1.96584 1.97221 1.97526 1.99195 Alpha virt. eigenvalues -- 1.99446 1.99686 2.01111 2.02061 2.02333 Alpha virt. eigenvalues -- 2.04001 2.04702 2.05981 2.06194 2.07879 Alpha virt. eigenvalues -- 2.08102 2.09401 2.10622 2.11016 2.12645 Alpha virt. eigenvalues -- 2.13253 2.13348 2.14238 2.14914 2.15531 Alpha virt. eigenvalues -- 2.16462 2.17722 2.18770 2.19854 2.20150 Alpha virt. eigenvalues -- 2.20611 2.22441 2.23127 2.24418 2.25069 Alpha virt. eigenvalues -- 2.25571 2.26117 2.27116 2.27874 2.30307 Alpha virt. eigenvalues -- 2.30601 2.31754 2.33282 2.33321 2.34917 Alpha virt. eigenvalues -- 2.35199 2.35381 2.36824 2.38149 2.39132 Alpha virt. eigenvalues -- 2.39868 2.40783 2.40969 2.42305 2.45023 Alpha virt. eigenvalues -- 2.46073 2.47377 2.48949 2.49205 2.51159 Alpha virt. eigenvalues -- 2.51989 2.53766 2.54325 2.56076 2.57803 Alpha virt. eigenvalues -- 2.58972 2.60155 2.61722 2.62908 2.64026 Alpha virt. eigenvalues -- 2.66786 2.68916 2.70752 2.70959 2.72600 Alpha virt. eigenvalues -- 2.73815 2.75259 2.76553 2.77991 2.78544 Alpha virt. eigenvalues -- 2.82017 2.83915 2.84446 2.86757 2.86925 Alpha virt. eigenvalues -- 2.88004 2.91025 2.92418 2.95400 2.96749 Alpha virt. eigenvalues -- 2.98410 3.01288 3.03340 3.04206 3.06719 Alpha virt. eigenvalues -- 3.07647 3.09307 3.11447 3.12260 3.15670 Alpha virt. eigenvalues -- 3.17313 3.19215 3.20820 3.21688 3.24285 Alpha virt. eigenvalues -- 3.24860 3.27622 3.29641 3.30004 3.31471 Alpha virt. eigenvalues -- 3.33812 3.35323 3.36916 3.37333 3.39669 Alpha virt. eigenvalues -- 3.40548 3.41858 3.43603 3.44523 3.45639 Alpha virt. eigenvalues -- 3.46966 3.47309 3.48087 3.49126 3.50030 Alpha virt. eigenvalues -- 3.50117 3.51528 3.52965 3.54177 3.55079 Alpha virt. eigenvalues -- 3.55468 3.57357 3.58048 3.60101 3.61085 Alpha virt. eigenvalues -- 3.61561 3.63538 3.64477 3.65076 3.65713 Alpha virt. eigenvalues -- 3.67215 3.67841 3.70104 3.70601 3.70797 Alpha virt. eigenvalues -- 3.71465 3.74175 3.74345 3.75381 3.76084 Alpha virt. eigenvalues -- 3.76733 3.77824 3.78566 3.79198 3.80653 Alpha virt. eigenvalues -- 3.82187 3.83340 3.84698 3.85939 3.86721 Alpha virt. eigenvalues -- 3.88559 3.88979 3.89985 3.91703 3.92635 Alpha virt. eigenvalues -- 3.94355 3.94870 3.95424 3.96716 3.97058 Alpha virt. eigenvalues -- 3.98872 4.00628 4.01454 4.02690 4.03021 Alpha virt. eigenvalues -- 4.04304 4.05394 4.06173 4.07242 4.07839 Alpha virt. eigenvalues -- 4.08295 4.09197 4.11109 4.12902 4.13539 Alpha virt. eigenvalues -- 4.14358 4.15981 4.17934 4.18669 4.19968 Alpha virt. eigenvalues -- 4.21462 4.21925 4.23020 4.24682 4.24996 Alpha virt. eigenvalues -- 4.26893 4.27307 4.30343 4.32143 4.33921 Alpha virt. eigenvalues -- 4.35663 4.36358 4.36925 4.39275 4.41630 Alpha virt. eigenvalues -- 4.41785 4.41886 4.43514 4.45092 4.47678 Alpha virt. eigenvalues -- 4.48408 4.48653 4.50133 4.50996 4.52111 Alpha virt. eigenvalues -- 4.54033 4.54830 4.57421 4.58950 4.59181 Alpha virt. eigenvalues -- 4.60792 4.61949 4.62350 4.62963 4.63894 Alpha virt. eigenvalues -- 4.64510 4.66740 4.68362 4.69663 4.70699 Alpha virt. eigenvalues -- 4.72070 4.72558 4.74052 4.75191 4.77228 Alpha virt. eigenvalues -- 4.78346 4.79507 4.80708 4.81759 4.83878 Alpha virt. eigenvalues -- 4.86275 4.87759 4.89341 4.90415 4.92379 Alpha virt. eigenvalues -- 4.95181 4.95921 4.97722 4.98887 5.01644 Alpha virt. eigenvalues -- 5.02244 5.03888 5.04365 5.06855 5.07189 Alpha virt. eigenvalues -- 5.08591 5.10044 5.11568 5.12445 5.13459 Alpha virt. eigenvalues -- 5.14135 5.15451 5.16950 5.17708 5.19993 Alpha virt. eigenvalues -- 5.20745 5.21799 5.23313 5.24398 5.26426 Alpha virt. eigenvalues -- 5.27415 5.27835 5.30136 5.31033 5.32888 Alpha virt. eigenvalues -- 5.33803 5.36379 5.38312 5.38972 5.40322 Alpha virt. eigenvalues -- 5.42513 5.43604 5.46271 5.48683 5.51152 Alpha virt. eigenvalues -- 5.52722 5.53506 5.54887 5.56757 5.59709 Alpha virt. eigenvalues -- 5.61722 5.64442 5.65464 5.67849 5.70383 Alpha virt. eigenvalues -- 5.72464 5.74339 5.78925 5.83663 5.84572 Alpha virt. eigenvalues -- 5.87239 5.89353 5.90195 5.92007 5.93420 Alpha virt. eigenvalues -- 5.94144 5.96465 5.97590 5.98973 6.02977 Alpha virt. eigenvalues -- 6.04259 6.07137 6.09247 6.11267 6.14878 Alpha virt. eigenvalues -- 6.16429 6.23476 6.24349 6.29573 6.32137 Alpha virt. eigenvalues -- 6.32389 6.34676 6.39235 6.41412 6.44076 Alpha virt. eigenvalues -- 6.47602 6.51946 6.54635 6.55200 6.56445 Alpha virt. eigenvalues -- 6.59760 6.61363 6.63892 6.65537 6.66726 Alpha virt. eigenvalues -- 6.70448 6.71956 6.74000 6.74880 6.76913 Alpha virt. eigenvalues -- 6.79795 6.82258 6.82758 6.85294 6.87458 Alpha virt. eigenvalues -- 6.93200 6.94254 6.96197 6.98988 7.00855 Alpha virt. eigenvalues -- 7.03224 7.04043 7.06941 7.13404 7.16867 Alpha virt. eigenvalues -- 7.18472 7.18952 7.23672 7.26607 7.30819 Alpha virt. eigenvalues -- 7.34570 7.39310 7.42918 7.49035 7.55689 Alpha virt. eigenvalues -- 7.65518 7.79255 7.80747 7.90359 7.99439 Alpha virt. eigenvalues -- 8.25715 8.32300 8.43223 13.58558 15.61582 Alpha virt. eigenvalues -- 15.79809 16.03002 17.52276 17.88962 18.14090 Alpha virt. eigenvalues -- 18.39168 18.75132 19.78376 Beta occ. eigenvalues -- -19.35827 -19.31612 -19.31572 -19.29998 -10.35742 Beta occ. eigenvalues -- -10.35263 -10.29115 -10.28475 -10.28350 -10.27994 Beta occ. eigenvalues -- -1.27437 -1.24042 -1.02943 -0.95840 -0.89214 Beta occ. eigenvalues -- -0.85205 -0.80055 -0.79973 -0.69322 -0.67060 Beta occ. eigenvalues -- -0.62694 -0.60888 -0.58036 -0.56703 -0.56411 Beta occ. eigenvalues -- -0.54206 -0.53577 -0.50174 -0.49609 -0.48455 Beta occ. eigenvalues -- -0.47935 -0.47225 -0.46969 -0.45548 -0.43820 Beta occ. eigenvalues -- -0.42779 -0.41790 -0.39071 -0.36117 -0.34299 Beta virt. eigenvalues -- -0.02731 0.02580 0.03550 0.03835 0.03959 Beta virt. eigenvalues -- 0.05282 0.05423 0.05688 0.05966 0.06426 Beta virt. eigenvalues -- 0.07449 0.07972 0.08237 0.08417 0.09500 Beta virt. eigenvalues -- 0.10297 0.10964 0.11130 0.11754 0.12535 Beta virt. eigenvalues -- 0.12627 0.12859 0.13277 0.13759 0.13813 Beta virt. eigenvalues -- 0.14238 0.14421 0.14751 0.15180 0.15723 Beta virt. eigenvalues -- 0.16323 0.17037 0.17315 0.17583 0.17991 Beta virt. eigenvalues -- 0.18638 0.18807 0.19688 0.19871 0.20296 Beta virt. eigenvalues -- 0.21022 0.21258 0.21670 0.22676 0.23173 Beta virt. eigenvalues -- 0.23677 0.24195 0.24450 0.24614 0.25150 Beta virt. eigenvalues -- 0.25661 0.25740 0.26338 0.26925 0.27295 Beta virt. eigenvalues -- 0.28118 0.28421 0.28785 0.28834 0.29428 Beta virt. eigenvalues -- 0.29495 0.30386 0.30601 0.30926 0.32005 Beta virt. eigenvalues -- 0.32222 0.32708 0.33175 0.33329 0.34456 Beta virt. eigenvalues -- 0.34564 0.34941 0.35489 0.36178 0.36245 Beta virt. eigenvalues -- 0.36656 0.36829 0.37500 0.38228 0.38390 Beta virt. eigenvalues -- 0.38971 0.39574 0.39602 0.39963 0.40292 Beta virt. eigenvalues -- 0.40991 0.41126 0.41580 0.41860 0.42334 Beta virt. eigenvalues -- 0.42642 0.43041 0.43367 0.44657 0.44768 Beta virt. eigenvalues -- 0.44920 0.45637 0.46168 0.46458 0.47026 Beta virt. eigenvalues -- 0.47217 0.47960 0.48324 0.48987 0.49285 Beta virt. eigenvalues -- 0.49509 0.50241 0.50485 0.50834 0.50989 Beta virt. eigenvalues -- 0.51119 0.51479 0.52285 0.52795 0.53254 Beta virt. eigenvalues -- 0.53729 0.54592 0.55011 0.55646 0.55908 Beta virt. eigenvalues -- 0.56781 0.57124 0.57398 0.57744 0.57931 Beta virt. eigenvalues -- 0.58750 0.59726 0.60359 0.61044 0.61325 Beta virt. eigenvalues -- 0.62147 0.62385 0.63330 0.63502 0.63971 Beta virt. eigenvalues -- 0.64447 0.65269 0.65650 0.66993 0.67447 Beta virt. eigenvalues -- 0.67671 0.68441 0.69437 0.70364 0.70707 Beta virt. eigenvalues -- 0.71453 0.72806 0.73214 0.73708 0.74374 Beta virt. eigenvalues -- 0.75415 0.75768 0.76409 0.76785 0.77169 Beta virt. eigenvalues -- 0.77754 0.78444 0.79387 0.79927 0.80143 Beta virt. eigenvalues -- 0.80801 0.81184 0.81453 0.82387 0.82869 Beta virt. eigenvalues -- 0.83286 0.84052 0.84224 0.84518 0.86029 Beta virt. eigenvalues -- 0.86337 0.86642 0.87568 0.87889 0.88414 Beta virt. eigenvalues -- 0.88751 0.89564 0.89860 0.90676 0.90753 Beta virt. eigenvalues -- 0.91029 0.92291 0.93117 0.93318 0.93807 Beta virt. eigenvalues -- 0.93989 0.95385 0.95577 0.95865 0.96560 Beta virt. eigenvalues -- 0.97077 0.97173 0.97551 0.98776 0.99348 Beta virt. eigenvalues -- 0.99507 1.00107 1.00992 1.01344 1.02116 Beta virt. eigenvalues -- 1.02607 1.02982 1.03641 1.04975 1.05281 Beta virt. eigenvalues -- 1.05768 1.06400 1.07342 1.07680 1.07955 Beta virt. eigenvalues -- 1.08406 1.08735 1.09518 1.10139 1.11071 Beta virt. eigenvalues -- 1.11403 1.12414 1.13127 1.13500 1.13817 Beta virt. eigenvalues -- 1.15358 1.15664 1.16277 1.16701 1.16994 Beta virt. eigenvalues -- 1.18073 1.18660 1.18974 1.20294 1.20575 Beta virt. eigenvalues -- 1.21054 1.22158 1.22555 1.23230 1.23522 Beta virt. eigenvalues -- 1.24394 1.25169 1.25809 1.26309 1.28087 Beta virt. eigenvalues -- 1.28399 1.28776 1.29321 1.30053 1.31707 Beta virt. eigenvalues -- 1.32406 1.32639 1.32843 1.33843 1.34685 Beta virt. eigenvalues -- 1.35694 1.36022 1.36947 1.37632 1.38657 Beta virt. eigenvalues -- 1.39174 1.39632 1.40104 1.40910 1.42330 Beta virt. eigenvalues -- 1.42835 1.43577 1.44782 1.44965 1.46373 Beta virt. eigenvalues -- 1.46540 1.46885 1.48176 1.48939 1.49345 Beta virt. eigenvalues -- 1.49862 1.51109 1.51366 1.52074 1.52302 Beta virt. eigenvalues -- 1.53735 1.54030 1.54678 1.55096 1.56274 Beta virt. eigenvalues -- 1.57140 1.57271 1.57875 1.58083 1.58723 Beta virt. eigenvalues -- 1.58945 1.59375 1.60341 1.60686 1.61312 Beta virt. eigenvalues -- 1.61853 1.62385 1.63660 1.64071 1.64969 Beta virt. eigenvalues -- 1.65286 1.66328 1.66978 1.67500 1.68124 Beta virt. eigenvalues -- 1.68848 1.69422 1.70200 1.71560 1.71962 Beta virt. eigenvalues -- 1.72384 1.73318 1.73839 1.74536 1.75692 Beta virt. eigenvalues -- 1.76375 1.76855 1.77254 1.77822 1.78516 Beta virt. eigenvalues -- 1.79630 1.80860 1.81479 1.81750 1.82040 Beta virt. eigenvalues -- 1.82847 1.83613 1.85054 1.85831 1.86426 Beta virt. eigenvalues -- 1.87072 1.87786 1.87987 1.89374 1.90431 Beta virt. eigenvalues -- 1.91777 1.92152 1.93191 1.93991 1.94340 Beta virt. eigenvalues -- 1.95229 1.96176 1.96704 1.97278 1.97628 Beta virt. eigenvalues -- 1.99264 1.99588 1.99862 2.01223 2.02193 Beta virt. eigenvalues -- 2.02641 2.04192 2.04821 2.06160 2.06255 Beta virt. eigenvalues -- 2.07977 2.08278 2.09453 2.10670 2.11202 Beta virt. eigenvalues -- 2.12717 2.13399 2.13511 2.14502 2.15146 Beta virt. eigenvalues -- 2.15702 2.16822 2.17970 2.19171 2.20217 Beta virt. eigenvalues -- 2.20395 2.20842 2.22750 2.23356 2.24693 Beta virt. eigenvalues -- 2.25371 2.25794 2.26271 2.27313 2.28250 Beta virt. eigenvalues -- 2.30480 2.31006 2.31959 2.33519 2.33746 Beta virt. eigenvalues -- 2.35070 2.35608 2.35782 2.37155 2.38542 Beta virt. eigenvalues -- 2.39636 2.40132 2.40945 2.41317 2.42552 Beta virt. eigenvalues -- 2.45250 2.46178 2.47594 2.49112 2.49323 Beta virt. eigenvalues -- 2.51362 2.52215 2.53923 2.54695 2.56238 Beta virt. eigenvalues -- 2.57913 2.59224 2.60285 2.62038 2.63282 Beta virt. eigenvalues -- 2.64281 2.66985 2.69355 2.71013 2.71186 Beta virt. eigenvalues -- 2.72771 2.74065 2.75409 2.76774 2.78266 Beta virt. eigenvalues -- 2.78704 2.82129 2.84266 2.84745 2.86947 Beta virt. eigenvalues -- 2.87125 2.88064 2.91143 2.92524 2.95657 Beta virt. eigenvalues -- 2.97161 2.98736 3.01547 3.03566 3.04575 Beta virt. eigenvalues -- 3.06791 3.07903 3.09622 3.11627 3.12568 Beta virt. eigenvalues -- 3.15822 3.17393 3.19294 3.20950 3.21843 Beta virt. eigenvalues -- 3.24364 3.25193 3.27683 3.29865 3.30270 Beta virt. eigenvalues -- 3.31812 3.34104 3.35373 3.37194 3.37441 Beta virt. eigenvalues -- 3.39911 3.40580 3.41958 3.43683 3.44627 Beta virt. eigenvalues -- 3.45780 3.47167 3.47397 3.48354 3.49592 Beta virt. eigenvalues -- 3.50139 3.50222 3.51562 3.53004 3.54254 Beta virt. eigenvalues -- 3.55172 3.55515 3.57410 3.58087 3.60164 Beta virt. eigenvalues -- 3.61149 3.61619 3.63628 3.64539 3.65112 Beta virt. eigenvalues -- 3.65785 3.67291 3.67957 3.70139 3.70670 Beta virt. eigenvalues -- 3.70854 3.71560 3.74280 3.74377 3.75446 Beta virt. eigenvalues -- 3.76153 3.76814 3.77859 3.78639 3.79257 Beta virt. eigenvalues -- 3.80670 3.82229 3.83377 3.84730 3.86004 Beta virt. eigenvalues -- 3.86767 3.88594 3.88993 3.90008 3.91756 Beta virt. eigenvalues -- 3.92679 3.94379 3.94948 3.95452 3.96770 Beta virt. eigenvalues -- 3.97121 3.98912 4.00672 4.01507 4.02704 Beta virt. eigenvalues -- 4.03069 4.04345 4.05444 4.06335 4.07281 Beta virt. eigenvalues -- 4.07888 4.08354 4.09259 4.11194 4.13000 Beta virt. eigenvalues -- 4.13590 4.14426 4.16080 4.17995 4.18715 Beta virt. eigenvalues -- 4.20012 4.21534 4.21981 4.23069 4.24731 Beta virt. eigenvalues -- 4.25028 4.26977 4.27354 4.30444 4.32233 Beta virt. eigenvalues -- 4.34119 4.35717 4.36691 4.37284 4.39304 Beta virt. eigenvalues -- 4.41657 4.41892 4.42232 4.43620 4.45235 Beta virt. eigenvalues -- 4.47728 4.48433 4.48874 4.50236 4.51443 Beta virt. eigenvalues -- 4.52241 4.54113 4.55164 4.57490 4.59187 Beta virt. eigenvalues -- 4.59440 4.60959 4.62421 4.62734 4.63079 Beta virt. eigenvalues -- 4.64089 4.64644 4.67104 4.68726 4.70210 Beta virt. eigenvalues -- 4.70914 4.72167 4.72879 4.74506 4.75308 Beta virt. eigenvalues -- 4.77621 4.78519 4.79630 4.80843 4.81845 Beta virt. eigenvalues -- 4.84172 4.86511 4.87858 4.89381 4.90828 Beta virt. eigenvalues -- 4.92463 4.95245 4.96033 4.97890 4.98957 Beta virt. eigenvalues -- 5.02206 5.02403 5.03918 5.04421 5.06875 Beta virt. eigenvalues -- 5.07258 5.08641 5.10270 5.11598 5.12481 Beta virt. eigenvalues -- 5.13522 5.14333 5.15493 5.17024 5.17820 Beta virt. eigenvalues -- 5.20021 5.20780 5.21924 5.23363 5.24458 Beta virt. eigenvalues -- 5.26442 5.27461 5.27862 5.30198 5.31057 Beta virt. eigenvalues -- 5.32969 5.33875 5.36406 5.38369 5.39010 Beta virt. eigenvalues -- 5.40367 5.42637 5.43628 5.46311 5.48737 Beta virt. eigenvalues -- 5.51235 5.52761 5.53548 5.54953 5.56775 Beta virt. eigenvalues -- 5.59759 5.61768 5.64518 5.65512 5.67883 Beta virt. eigenvalues -- 5.70436 5.72594 5.74427 5.79476 5.83866 Beta virt. eigenvalues -- 5.84714 5.87407 5.89428 5.90310 5.92264 Beta virt. eigenvalues -- 5.93490 5.94258 5.96514 5.98355 5.99397 Beta virt. eigenvalues -- 6.04441 6.05083 6.07516 6.09570 6.11440 Beta virt. eigenvalues -- 6.15027 6.16742 6.24179 6.24876 6.32747 Beta virt. eigenvalues -- 6.32816 6.35286 6.36034 6.39466 6.42006 Beta virt. eigenvalues -- 6.45114 6.47868 6.52904 6.55164 6.55746 Beta virt. eigenvalues -- 6.58137 6.59946 6.62588 6.64061 6.66033 Beta virt. eigenvalues -- 6.68249 6.71035 6.73391 6.74208 6.76391 Beta virt. eigenvalues -- 6.78045 6.79983 6.82832 6.86382 6.88999 Beta virt. eigenvalues -- 6.90193 6.94022 6.94771 6.96488 7.00850 Beta virt. eigenvalues -- 7.02146 7.04392 7.04899 7.08178 7.13754 Beta virt. eigenvalues -- 7.17283 7.20511 7.22216 7.23808 7.27783 Beta virt. eigenvalues -- 7.33240 7.34891 7.40455 7.43315 7.52087 Beta virt. eigenvalues -- 7.55761 7.65539 7.79268 7.81823 7.90396 Beta virt. eigenvalues -- 8.00802 8.25751 8.33321 8.43232 13.61348 Beta virt. eigenvalues -- 15.61678 15.80910 16.03108 17.52284 17.88967 Beta virt. eigenvalues -- 18.14097 18.39166 18.75186 19.78406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.386452 0.443907 0.002965 -0.007492 -0.053551 -0.032899 2 C 0.443907 7.200629 0.490725 0.430338 -0.683849 0.111682 3 H 0.002965 0.490725 0.412499 0.004090 -0.004874 -0.022856 4 H -0.007492 0.430338 0.004090 0.406791 -0.024761 -0.005606 5 C -0.053551 -0.683849 -0.004874 -0.024761 6.794357 -0.548168 6 C -0.032899 0.111682 -0.022856 -0.005606 -0.548168 7.097461 7 H 0.001569 -0.067201 -0.036381 -0.006533 0.068343 -0.028248 8 H -0.038819 -0.065930 0.000468 -0.006057 -0.266458 0.497017 9 C 0.002075 -0.022556 0.015821 0.002624 0.249105 -0.460439 10 H 0.001637 -0.001206 0.001563 -0.000554 0.091499 -0.118958 11 C 0.000847 -0.005782 -0.000927 0.000415 -0.111549 0.118268 12 H 0.000053 -0.000660 0.000151 0.000070 -0.000064 -0.023321 13 H 0.000555 0.000633 -0.000257 0.000103 0.002862 -0.010194 14 H -0.000006 0.001802 0.000128 0.000027 -0.014362 0.012676 15 C 0.011315 -0.172974 -0.037221 -0.033261 -0.759575 -0.099892 16 H -0.005095 -0.032587 -0.006212 0.000711 -0.058372 0.017758 17 H 0.001764 0.023401 0.002802 -0.004682 -0.077640 -0.081800 18 H 0.001572 -0.042122 -0.011300 -0.013051 -0.144463 0.020599 19 O -0.003098 0.037387 -0.011588 -0.007755 -0.604692 0.164888 20 O 0.016347 -0.043472 -0.009874 0.002381 -0.055541 -0.062191 21 H 0.003909 -0.007278 0.000351 0.003107 0.030825 0.001154 22 O 0.000227 -0.001447 -0.000617 -0.000038 0.004647 0.073630 23 O 0.000242 0.000834 -0.000661 -0.000362 -0.015717 -0.002138 7 8 9 10 11 12 1 H 0.001569 -0.038819 0.002075 0.001637 0.000847 0.000053 2 C -0.067201 -0.065930 -0.022556 -0.001206 -0.005782 -0.000660 3 H -0.036381 0.000468 0.015821 0.001563 -0.000927 0.000151 4 H -0.006533 -0.006057 0.002624 -0.000554 0.000415 0.000070 5 C 0.068343 -0.266458 0.249105 0.091499 -0.111549 -0.000064 6 C -0.028248 0.497017 -0.460439 -0.118958 0.118268 -0.023321 7 H 0.796733 -0.162329 -0.050247 0.000931 -0.059767 -0.013596 8 H -0.162329 0.827228 -0.124875 -0.009402 -0.018305 -0.020287 9 C -0.050247 -0.124875 6.423930 0.255664 -0.416146 -0.032983 10 H 0.000931 -0.009402 0.255664 0.724269 -0.257235 -0.003514 11 C -0.059767 -0.018305 -0.416146 -0.257235 6.708438 0.412374 12 H -0.013596 -0.020287 -0.032983 -0.003514 0.412374 0.406047 13 H 0.010570 -0.013539 -0.022989 -0.011102 0.425796 -0.006599 14 H -0.009807 0.012526 -0.042704 -0.040185 0.459743 -0.014708 15 C 0.040850 0.023183 -0.042634 -0.020127 0.005370 0.001770 16 H -0.006877 0.015027 -0.016548 -0.002479 0.001137 -0.000221 17 H 0.007791 -0.001996 0.025446 -0.009164 -0.002658 -0.000251 18 H 0.010466 -0.000563 -0.009698 -0.004284 0.002554 0.000078 19 O -0.014195 0.068403 0.028551 -0.042249 0.011204 -0.001284 20 O 0.039100 -0.072323 0.013593 -0.002848 0.001320 -0.000305 21 H -0.003279 0.004616 -0.002016 -0.000171 -0.000725 0.000067 22 O -0.000045 -0.009124 -0.272211 0.034666 0.061844 0.013258 23 O -0.019738 0.022229 -0.103144 0.006831 -0.009742 0.025502 13 14 15 16 17 18 1 H 0.000555 -0.000006 0.011315 -0.005095 0.001764 0.001572 2 C 0.000633 0.001802 -0.172974 -0.032587 0.023401 -0.042122 3 H -0.000257 0.000128 -0.037221 -0.006212 0.002802 -0.011300 4 H 0.000103 0.000027 -0.033261 0.000711 -0.004682 -0.013051 5 C 0.002862 -0.014362 -0.759575 -0.058372 -0.077640 -0.144463 6 C -0.010194 0.012676 -0.099892 0.017758 -0.081800 0.020599 7 H 0.010570 -0.009807 0.040850 -0.006877 0.007791 0.010466 8 H -0.013539 0.012526 0.023183 0.015027 -0.001996 -0.000563 9 C -0.022989 -0.042704 -0.042634 -0.016548 0.025446 -0.009698 10 H -0.011102 -0.040185 -0.020127 -0.002479 -0.009164 -0.004284 11 C 0.425796 0.459743 0.005370 0.001137 -0.002658 0.002554 12 H -0.006599 -0.014708 0.001770 -0.000221 -0.000251 0.000078 13 H 0.351901 0.003660 0.001571 -0.000114 0.000171 0.000291 14 H 0.003660 0.391994 0.000720 0.000180 0.000394 -0.000012 15 C 0.001571 0.000720 6.944680 0.421409 0.394406 0.517368 16 H -0.000114 0.000180 0.421409 0.385732 -0.032381 0.001957 17 H 0.000171 0.000394 0.394406 -0.032381 0.459158 -0.009285 18 H 0.000291 -0.000012 0.517368 0.001957 -0.009285 0.438605 19 O -0.002957 0.002506 0.071656 -0.000841 0.049672 0.023283 20 O 0.009504 -0.000581 0.025199 0.003523 -0.008104 0.000919 21 H -0.000766 -0.000132 -0.003612 0.000190 -0.000907 -0.000977 22 O -0.004389 -0.009409 -0.015251 0.002827 -0.019894 0.001921 23 O -0.003206 -0.002428 0.009771 0.004889 0.002014 0.001344 19 20 21 22 23 1 H -0.003098 0.016347 0.003909 0.000227 0.000242 2 C 0.037387 -0.043472 -0.007278 -0.001447 0.000834 3 H -0.011588 -0.009874 0.000351 -0.000617 -0.000661 4 H -0.007755 0.002381 0.003107 -0.000038 -0.000362 5 C -0.604692 -0.055541 0.030825 0.004647 -0.015717 6 C 0.164888 -0.062191 0.001154 0.073630 -0.002138 7 H -0.014195 0.039100 -0.003279 -0.000045 -0.019738 8 H 0.068403 -0.072323 0.004616 -0.009124 0.022229 9 C 0.028551 0.013593 -0.002016 -0.272211 -0.103144 10 H -0.042249 -0.002848 -0.000171 0.034666 0.006831 11 C 0.011204 0.001320 -0.000725 0.061844 -0.009742 12 H -0.001284 -0.000305 0.000067 0.013258 0.025502 13 H -0.002957 0.009504 -0.000766 -0.004389 -0.003206 14 H 0.002506 -0.000581 -0.000132 -0.009409 -0.002428 15 C 0.071656 0.025199 -0.003612 -0.015251 0.009771 16 H -0.000841 0.003523 0.000190 0.002827 0.004889 17 H 0.049672 -0.008104 -0.000907 -0.019894 0.002014 18 H 0.023283 0.000919 -0.000977 0.001921 0.001344 19 O 9.035353 -0.210848 0.031300 0.003325 0.002693 20 O -0.210848 8.589957 0.094797 -0.000421 -0.000621 21 H 0.031300 0.094797 0.733490 -0.000045 -0.000003 22 O 0.003325 -0.000421 -0.000045 8.691556 -0.294054 23 O 0.002693 -0.000621 -0.000003 -0.294054 8.792540 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000726 0.000064 -0.000117 0.000079 -0.001241 0.001737 2 C 0.000064 0.013860 -0.002237 0.001237 -0.024023 0.001266 3 H -0.000117 -0.002237 0.001936 -0.000605 0.004897 -0.000728 4 H 0.000079 0.001237 -0.000605 0.000413 -0.001353 -0.000215 5 C -0.001241 -0.024023 0.004897 -0.001353 0.052353 -0.019333 6 C 0.001737 0.001266 -0.000728 -0.000215 -0.019333 0.052121 7 H 0.000108 -0.008994 0.001187 -0.000329 0.026840 -0.005980 8 H 0.000190 0.007351 -0.002178 0.000340 -0.025900 -0.016171 9 C -0.000441 0.009005 -0.000467 0.000252 -0.020600 0.021185 10 H -0.000228 -0.001798 -0.000022 -0.000047 0.020114 -0.007587 11 C 0.000340 0.001936 -0.000015 0.000044 -0.003239 0.000467 12 H 0.000092 0.000623 0.000000 0.000023 0.000536 -0.001214 13 H -0.000098 -0.000443 -0.000038 -0.000010 -0.000041 -0.000832 14 H 0.000069 0.000298 0.000015 0.000006 -0.001295 0.001046 15 C -0.000009 -0.002463 -0.001170 -0.000157 0.002234 0.001546 16 H -0.000052 -0.003189 0.000483 -0.000207 0.006427 -0.003079 17 H 0.000077 0.001538 0.000058 0.000026 -0.004206 0.002072 18 H 0.000186 0.004454 -0.000753 0.000282 -0.004479 0.001335 19 O 0.000083 0.002758 -0.000503 0.000396 -0.008433 -0.001874 20 O -0.000017 0.000386 0.000075 -0.000138 0.002161 0.001495 21 H -0.000026 -0.000451 0.000025 -0.000012 0.000244 -0.000042 22 O -0.000186 -0.004421 0.000153 -0.000072 0.013294 -0.010899 23 O 0.000116 0.001345 -0.000101 -0.000004 -0.012170 -0.000380 7 8 9 10 11 12 1 H 0.000108 0.000190 -0.000441 -0.000228 0.000340 0.000092 2 C -0.008994 0.007351 0.009005 -0.001798 0.001936 0.000623 3 H 0.001187 -0.002178 -0.000467 -0.000022 -0.000015 0.000000 4 H -0.000329 0.000340 0.000252 -0.000047 0.000044 0.000023 5 C 0.026840 -0.025900 -0.020600 0.020114 -0.003239 0.000536 6 C -0.005980 -0.016171 0.021185 -0.007587 0.000467 -0.001214 7 H 0.023176 -0.026667 -0.011191 0.008790 -0.005468 -0.000829 8 H -0.026667 0.046361 0.008797 -0.013612 0.012502 0.001881 9 C -0.011191 0.008797 -0.022765 -0.016754 -0.006441 0.009852 10 H 0.008790 -0.013612 -0.016754 0.053136 -0.027348 -0.001948 11 C -0.005468 0.012502 -0.006441 -0.027348 0.037833 -0.005052 12 H -0.000829 0.001881 0.009852 -0.001948 -0.005052 -0.006870 13 H 0.001257 -0.003661 0.003540 0.007253 -0.005481 0.003430 14 H -0.001385 0.001775 -0.011599 -0.010118 0.013730 0.000422 15 C -0.002017 0.004845 -0.004408 -0.005152 0.001177 -0.000186 16 H -0.000056 -0.000758 0.002804 0.001054 -0.000373 -0.000045 17 H -0.001440 0.000882 0.001718 -0.003559 0.001047 0.000181 18 H -0.000977 0.001117 -0.000414 -0.000803 0.000265 0.000001 19 O -0.003491 0.005989 0.005706 -0.004137 0.002266 0.000389 20 O 0.000745 -0.001814 -0.001770 0.000511 -0.000754 -0.000115 21 H 0.000068 -0.000051 0.000130 0.000167 -0.000025 -0.000002 22 O 0.008971 -0.005804 -0.003742 -0.000245 0.002889 -0.002541 23 O -0.008658 0.002971 0.031627 0.005803 -0.017300 -0.002265 13 14 15 16 17 18 1 H -0.000098 0.000069 -0.000009 -0.000052 0.000077 0.000186 2 C -0.000443 0.000298 -0.002463 -0.003189 0.001538 0.004454 3 H -0.000038 0.000015 -0.001170 0.000483 0.000058 -0.000753 4 H -0.000010 0.000006 -0.000157 -0.000207 0.000026 0.000282 5 C -0.000041 -0.001295 0.002234 0.006427 -0.004206 -0.004479 6 C -0.000832 0.001046 0.001546 -0.003079 0.002072 0.001335 7 H 0.001257 -0.001385 -0.002017 -0.000056 -0.001440 -0.000977 8 H -0.003661 0.001775 0.004845 -0.000758 0.000882 0.001117 9 C 0.003540 -0.011599 -0.004408 0.002804 0.001718 -0.000414 10 H 0.007253 -0.010118 -0.005152 0.001054 -0.003559 -0.000803 11 C -0.005481 0.013730 0.001177 -0.000373 0.001047 0.000265 12 H 0.003430 0.000422 -0.000186 -0.000045 0.000181 0.000001 13 H -0.000274 -0.004993 -0.000085 0.000021 -0.000149 0.000037 14 H -0.004993 0.010356 0.000399 -0.000081 0.000220 0.000033 15 C -0.000085 0.000399 0.012784 -0.000645 -0.000599 -0.004093 16 H 0.000021 -0.000081 -0.000645 -0.003101 0.000434 -0.002248 17 H -0.000149 0.000220 -0.000599 0.000434 0.001826 0.000341 18 H 0.000037 0.000033 -0.004093 -0.002248 0.000341 0.004208 19 O -0.000626 0.000403 -0.000479 -0.001130 0.001395 0.001693 20 O 0.000240 -0.000134 -0.000605 0.000164 -0.000007 -0.000440 21 H -0.000002 -0.000012 0.000102 0.000023 -0.000044 -0.000031 22 O -0.001324 0.008623 0.000615 -0.001183 -0.004384 -0.001053 23 O 0.002305 -0.007335 0.004862 -0.000308 0.002098 0.001048 19 20 21 22 23 1 H 0.000083 -0.000017 -0.000026 -0.000186 0.000116 2 C 0.002758 0.000386 -0.000451 -0.004421 0.001345 3 H -0.000503 0.000075 0.000025 0.000153 -0.000101 4 H 0.000396 -0.000138 -0.000012 -0.000072 -0.000004 5 C -0.008433 0.002161 0.000244 0.013294 -0.012170 6 C -0.001874 0.001495 -0.000042 -0.010899 -0.000380 7 H -0.003491 0.000745 0.000068 0.008971 -0.008658 8 H 0.005989 -0.001814 -0.000051 -0.005804 0.002971 9 C 0.005706 -0.001770 0.000130 -0.003742 0.031627 10 H -0.004137 0.000511 0.000167 -0.000245 0.005803 11 C 0.002266 -0.000754 -0.000025 0.002889 -0.017300 12 H 0.000389 -0.000115 -0.000002 -0.002541 -0.002265 13 H -0.000626 0.000240 -0.000002 -0.001324 0.002305 14 H 0.000403 -0.000134 -0.000012 0.008623 -0.007335 15 C -0.000479 -0.000605 0.000102 0.000615 0.004862 16 H -0.001130 0.000164 0.000023 -0.001183 -0.000308 17 H 0.001395 -0.000007 -0.000044 -0.004384 0.002098 18 H 0.001693 -0.000440 -0.000031 -0.001053 0.001048 19 O 0.002545 -0.000068 -0.000331 -0.003093 0.000746 20 O -0.000068 -0.000775 0.000467 0.000485 -0.000029 21 H -0.000331 0.000467 -0.000193 0.000010 -0.000017 22 O -0.003093 0.000485 0.000010 0.477355 -0.175276 23 O 0.000746 -0.000029 -0.000017 -0.175276 0.865768 Mulliken charges and spin densities: 1 2 1 H 0.265526 0.000001 2 C -1.594274 -0.001898 3 H 0.211204 -0.000105 4 H 0.259493 -0.000052 5 C 2.182001 0.002786 6 C -0.618420 0.015934 7 H 0.501888 -0.006341 8 H 0.339306 -0.001616 9 C 0.602380 -0.005977 10 H 0.406419 0.003471 11 C -1.326473 0.002998 12 H 0.258422 -0.003639 13 H 0.268495 0.000028 14 H 0.247978 0.000442 15 C -1.284720 0.006497 16 H 0.306384 -0.005047 17 H 0.281744 -0.000475 18 H 0.214796 -0.000292 19 O -0.630715 0.000205 20 O -0.329509 0.000063 21 H 0.116105 0.000000 22 O -0.260957 0.298170 23 O -0.417076 0.694848 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.858050 -0.002055 5 C 2.182001 0.002786 6 C 0.222774 0.007978 9 C 1.008800 -0.002507 11 C -0.551578 -0.000171 15 C -0.481795 0.000683 19 O -0.630715 0.000205 20 O -0.213404 0.000063 22 O -0.260957 0.298170 23 O -0.417076 0.694848 APT charges: 1 1 H 0.002509 2 C -0.035771 3 H 0.011160 4 H -0.014945 5 C 0.479210 6 C -0.063549 7 H 0.023013 8 H 0.010996 9 C 0.394023 10 H 0.003093 11 C -0.009538 12 H 0.012686 13 H 0.016207 14 H -0.006319 15 C -0.023535 16 H 0.012598 17 H 0.020851 18 H -0.002743 19 O -0.332416 20 O -0.320255 21 H 0.245703 22 O -0.295524 23 O -0.127454 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.037048 5 C 0.479210 6 C -0.029540 9 C 0.397116 11 C 0.013036 15 C 0.007171 19 O -0.332416 20 O -0.074552 22 O -0.295524 23 O -0.127454 Electronic spatial extent (au): = 1643.7691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5913 Y= 1.0890 Z= 1.1600 Tot= 3.0408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1291 YY= -61.2552 ZZ= -62.2467 XY= 4.5775 XZ= -1.6097 YZ= 0.3942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0813 YY= -0.0449 ZZ= -1.0364 XY= 4.5775 XZ= -1.6097 YZ= 0.3942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.6951 YYY= 2.8598 ZZZ= -4.3635 XYY= -6.4305 XXY= 25.1767 XXZ= -2.4974 XZZ= 3.3121 YZZ= -0.0231 YYZ= -0.6355 XYZ= -1.4716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1152.2807 YYYY= -569.9028 ZZZZ= -271.3764 XXXY= -42.3763 XXXZ= 12.1777 YYYX= -27.1163 YYYZ= -1.9781 ZZZX= 4.0558 ZZZY= -4.6276 XXYY= -287.5862 XXZZ= -256.0290 YYZZ= -137.7913 XXYZ= -3.3647 YYXZ= 1.6852 ZZXY= -8.0408 N-N= 6.087265376038D+02 E-N=-2.475505783829D+03 KE= 5.340880231638D+02 Exact polarizability: 100.472 -2.554 97.324 0.111 -0.166 82.831 Approx polarizability: 98.136 -7.005 104.392 2.591 -1.619 97.843 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03995 -0.01425 -0.01332 2 C(13) 0.00075 0.84041 0.29988 0.28033 3 H(1) 0.00000 0.01056 0.00377 0.00352 4 H(1) 0.00005 0.21982 0.07844 0.07332 5 C(13) -0.00052 -0.58514 -0.20879 -0.19518 6 C(13) 0.00231 2.59941 0.92753 0.86707 7 H(1) -0.00033 -1.45987 -0.52092 -0.48696 8 H(1) -0.00036 -1.62349 -0.57930 -0.54154 9 C(13) -0.01016 -11.41733 -4.07399 -3.80841 10 H(1) -0.00033 -1.49080 -0.53195 -0.49728 11 C(13) 0.00494 5.55131 1.98085 1.85172 12 H(1) -0.00003 -0.15009 -0.05356 -0.05007 13 H(1) -0.00042 -1.88617 -0.67303 -0.62916 14 H(1) -0.00028 -1.23875 -0.44202 -0.41320 15 C(13) 0.00007 0.08355 0.02981 0.02787 16 H(1) -0.00006 -0.25920 -0.09249 -0.08646 17 H(1) 0.00019 0.82964 0.29604 0.27674 18 H(1) 0.00005 0.22644 0.08080 0.07553 19 O(17) 0.00029 -0.17704 -0.06317 -0.05905 20 O(17) -0.00003 0.01760 0.00628 0.00587 21 H(1) 0.00000 -0.00168 -0.00060 -0.00056 22 O(17) 0.04171 -25.28523 -9.02240 -8.43424 23 O(17) 0.04036 -24.46803 -8.73080 -8.16166 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001551 -0.000907 -0.000644 2 Atom 0.002751 -0.001647 -0.001104 3 Atom 0.002078 -0.001406 -0.000672 4 Atom 0.001722 -0.000902 -0.000820 5 Atom 0.006164 -0.003125 -0.003039 6 Atom 0.003230 -0.008209 0.004979 7 Atom 0.006508 -0.006751 0.000244 8 Atom 0.000845 0.000753 -0.001599 9 Atom 0.000344 0.007597 -0.007940 10 Atom 0.001434 0.005611 -0.007045 11 Atom -0.007889 0.010876 -0.002987 12 Atom -0.007581 0.009019 -0.001438 13 Atom -0.002398 0.005414 -0.003016 14 Atom -0.004034 0.009572 -0.005538 15 Atom 0.005959 -0.003805 -0.002154 16 Atom 0.006246 -0.001514 -0.004732 17 Atom 0.007019 -0.004876 -0.002143 18 Atom 0.002774 -0.001384 -0.001389 19 Atom 0.002737 -0.001857 -0.000879 20 Atom 0.001353 -0.000140 -0.001213 21 Atom 0.001007 -0.000297 -0.000711 22 Atom 0.768283 0.083159 -0.851443 23 Atom 1.354923 0.100976 -1.455899 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000634 -0.001017 0.000257 2 Atom -0.000013 -0.001473 -0.000095 3 Atom 0.000430 -0.001653 -0.000299 4 Atom 0.000113 -0.000371 -0.000010 5 Atom -0.001293 -0.000740 0.000061 6 Atom -0.001550 -0.016345 -0.005201 7 Atom -0.006531 -0.010668 0.002992 8 Atom -0.003907 -0.002956 0.002348 9 Atom -0.011322 -0.001825 0.003039 10 Atom -0.010438 0.004205 -0.005643 11 Atom 0.007097 0.010032 0.014621 12 Atom -0.000230 0.001145 0.007403 13 Atom -0.002535 0.000015 0.001932 14 Atom 0.004176 -0.000530 -0.000834 15 Atom 0.003807 0.000135 -0.000823 16 Atom 0.005907 0.000386 -0.000353 17 Atom 0.004098 0.006432 0.001703 18 Atom 0.001486 0.001156 0.000294 19 Atom -0.002032 0.002112 -0.000684 20 Atom -0.001558 0.000149 -0.000368 21 Atom -0.000845 0.000081 -0.000049 22 Atom 1.178281 -0.187280 -0.104605 23 Atom 2.122698 -0.313070 -0.205086 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.568 -0.203 -0.190 0.0735 0.9201 -0.3847 1 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 0.4131 0.3230 0.8515 Bcc 0.0021 1.123 0.401 0.375 0.9077 -0.2215 -0.3563 Baa -0.0017 -0.231 -0.082 -0.077 0.1965 0.7835 0.5894 2 C(13) Bbb -0.0015 -0.205 -0.073 -0.068 0.2534 -0.6213 0.7415 Bcc 0.0032 0.436 0.156 0.145 0.9472 0.0036 -0.3206 Baa -0.0015 -0.825 -0.294 -0.275 0.2030 0.7426 0.6382 3 H(1) Bbb -0.0014 -0.730 -0.261 -0.244 -0.3904 0.6591 -0.6428 Bcc 0.0029 1.555 0.555 0.519 0.8980 0.1187 -0.4237 Baa -0.0009 -0.484 -0.173 -0.161 -0.0639 0.9862 -0.1530 4 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 0.1328 0.1604 0.9781 Bcc 0.0018 0.949 0.339 0.317 0.9891 0.0422 -0.1412 Baa -0.0033 -0.444 -0.158 -0.148 0.1469 0.9721 0.1828 5 C(13) Bbb -0.0031 -0.415 -0.148 -0.138 0.0516 -0.1920 0.9800 Bcc 0.0064 0.859 0.306 0.286 0.9878 -0.1346 -0.0783 Baa -0.0154 -2.069 -0.738 -0.690 0.5732 0.5568 0.6012 6 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 -0.4647 0.8252 -0.3211 Bcc 0.0207 2.782 0.993 0.928 -0.6749 -0.0953 0.7317 Baa -0.0099 -5.263 -1.878 -1.755 0.5224 0.7915 0.3171 7 H(1) Bbb -0.0067 -3.601 -1.285 -1.201 0.3510 -0.5386 0.7660 Bcc 0.0166 8.864 3.163 2.957 0.7771 -0.2888 -0.5592 Baa -0.0036 -1.930 -0.689 -0.644 0.6505 0.1858 0.7365 8 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 0.3810 0.7590 -0.5280 Bcc 0.0065 3.446 1.230 1.149 0.6571 -0.6240 -0.4229 Baa -0.0086 -1.154 -0.412 -0.385 -0.2625 -0.3521 0.8984 9 C(13) Bbb -0.0078 -1.043 -0.372 -0.348 0.7698 0.4850 0.4150 Bcc 0.0164 2.197 0.784 0.733 -0.5818 0.8005 0.1437 Baa -0.0092 -4.914 -1.753 -1.639 -0.0663 0.3139 0.9471 10 H(1) Bbb -0.0071 -3.775 -1.347 -1.259 0.7943 0.5911 -0.1403 Bcc 0.0163 8.689 3.101 2.898 -0.6039 0.7430 -0.2886 Baa -0.0165 -2.218 -0.791 -0.740 -0.6610 -0.2127 0.7196 11 C(13) Bbb -0.0077 -1.033 -0.369 -0.344 0.6695 -0.6003 0.4376 Bcc 0.0242 3.250 1.160 1.084 0.3389 0.7710 0.5392 Baa -0.0080 -4.290 -1.531 -1.431 0.9267 0.1601 -0.3401 12 H(1) Bbb -0.0048 -2.571 -0.917 -0.857 0.3755 -0.4323 0.8198 Bcc 0.0129 6.861 2.448 2.289 0.0158 0.8874 0.4608 Baa -0.0038 -2.042 -0.728 -0.681 -0.5666 -0.3147 0.7615 13 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 0.7792 0.0960 0.6194 Bcc 0.0065 3.481 1.242 1.161 -0.2680 0.9443 0.1908 Baa -0.0057 -3.064 -1.093 -1.022 0.4672 -0.0794 0.8806 14 H(1) Bbb -0.0051 -2.701 -0.964 -0.901 0.8412 -0.2668 -0.4703 Bcc 0.0108 5.766 2.057 1.923 0.2723 0.9605 -0.0578 Baa -0.0053 -0.715 -0.255 -0.238 -0.3121 0.9163 0.2510 15 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 0.0955 -0.2326 0.9679 Bcc 0.0073 0.975 0.348 0.325 0.9452 0.3260 -0.0149 Baa -0.0052 -2.781 -0.992 -0.928 -0.3375 0.6077 0.7189 16 H(1) Bbb -0.0042 -2.254 -0.804 -0.752 0.3337 -0.6368 0.6950 Bcc 0.0094 5.035 1.796 1.679 0.8802 0.4745 0.0121 Baa -0.0062 -3.323 -1.186 -1.108 -0.3989 0.8789 0.2615 17 H(1) Bbb -0.0053 -2.827 -1.009 -0.943 -0.3164 -0.3996 0.8604 Bcc 0.0115 6.150 2.195 2.052 0.8607 0.2604 0.4374 Baa -0.0019 -1.006 -0.359 -0.335 -0.3585 0.8788 0.3149 18 H(1) Bbb -0.0017 -0.882 -0.315 -0.294 -0.1140 -0.3760 0.9196 Bcc 0.0035 1.888 0.674 0.630 0.9266 0.2937 0.2350 Baa -0.0026 0.191 0.068 0.064 0.3895 0.9141 -0.1122 19 O(17) Bbb -0.0018 0.130 0.046 0.043 -0.3162 0.2472 0.9159 Bcc 0.0044 -0.321 -0.114 -0.107 0.8650 -0.3213 0.3854 Baa -0.0014 0.103 0.037 0.034 0.2681 0.5529 0.7889 20 O(17) Bbb -0.0009 0.068 0.024 0.023 0.4725 0.6382 -0.6078 Bcc 0.0024 -0.171 -0.061 -0.057 0.8396 -0.5357 0.0901 Baa -0.0007 -0.385 -0.137 -0.128 0.2604 0.6045 0.7529 21 H(1) Bbb -0.0007 -0.376 -0.134 -0.125 0.3585 0.6635 -0.6567 Bcc 0.0014 0.761 0.272 0.254 0.8965 -0.4409 0.0439 Baa -0.8798 63.664 22.717 21.236 0.2688 -0.2273 0.9360 22 O(17) Bbb -0.7909 57.227 20.420 19.089 -0.5401 0.7690 0.3419 Bcc 1.6707 -120.891 -43.137 -40.325 0.7975 0.5974 -0.0840 Baa -1.5095 109.225 38.974 36.434 0.4624 -0.5178 0.7197 23 O(17) Bbb -1.4633 105.885 37.783 35.320 -0.3856 0.6135 0.6891 Bcc 2.9728 -215.111 -76.757 -71.753 0.7984 0.5962 -0.0841 --------------------------------------------------------------------------------- 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 --- -3.2055 0.0010 0.0013 0.0014 6.9158 8.1616 Low frequencies --- 41.2753 63.3205 113.5764 Diagonal vibrational polarizability: 24.8527413 24.6844746 67.2409621 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 -- 41.2616 63.3193 113.5739 Red. masses -- 4.9452 4.4553 6.3764 Frc consts -- 0.0050 0.0105 0.0485 IR Inten -- 2.1294 2.5879 1.4020 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.14 -0.08 0.10 -0.06 0.06 -0.01 -0.12 -0.01 2 6 -0.04 0.08 0.03 0.11 -0.02 0.01 0.06 -0.11 0.01 3 1 -0.07 0.16 0.13 0.16 -0.05 -0.04 0.12 -0.06 0.03 4 1 -0.01 0.02 0.03 0.11 -0.04 0.02 0.09 -0.20 0.02 5 6 0.01 -0.02 0.05 0.06 0.05 -0.01 0.04 -0.05 0.01 6 6 -0.01 0.01 0.07 0.02 0.17 -0.03 0.02 -0.02 0.01 7 1 0.02 -0.01 0.04 -0.02 0.27 0.08 0.09 -0.04 -0.05 8 1 -0.03 -0.02 0.10 -0.04 0.23 -0.18 0.01 -0.06 0.06 9 6 -0.03 0.10 0.09 0.07 0.07 0.00 -0.05 0.05 -0.04 10 1 -0.05 0.26 0.16 0.13 0.12 -0.01 -0.10 -0.05 -0.05 11 6 0.03 -0.02 0.22 0.17 -0.04 0.03 -0.14 0.18 -0.14 12 1 0.06 -0.19 0.15 0.13 -0.11 0.03 -0.03 0.25 -0.16 13 1 0.08 -0.03 0.39 0.27 0.01 0.06 -0.24 0.12 -0.12 14 1 0.01 0.06 0.22 0.20 -0.11 0.05 -0.22 0.26 -0.21 15 6 0.03 -0.10 0.18 0.14 0.07 -0.01 0.08 -0.01 -0.03 16 1 0.00 -0.04 0.26 0.31 0.16 -0.04 0.05 -0.04 -0.04 17 1 0.06 -0.17 0.18 0.02 0.13 -0.08 0.12 0.02 0.00 18 1 0.04 -0.12 0.19 0.16 -0.06 0.11 0.10 0.00 -0.09 19 8 0.07 -0.10 -0.04 -0.02 0.00 -0.02 0.01 -0.03 0.04 20 8 0.10 -0.04 -0.17 -0.26 -0.07 0.00 0.27 0.04 0.04 21 1 0.10 0.01 -0.21 -0.25 -0.25 0.00 0.26 0.21 0.12 22 8 -0.09 0.15 -0.12 -0.02 0.00 0.00 0.07 0.11 0.01 23 8 -0.09 -0.05 -0.24 -0.21 -0.15 0.02 -0.38 -0.17 0.09 4 5 6 A A A Frequencies -- 169.2553 175.0101 221.9231 Red. masses -- 3.8577 3.3685 1.0542 Frc consts -- 0.0651 0.0608 0.0306 IR Inten -- 2.2317 2.7580 5.4155 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.18 0.01 -0.13 -0.08 -0.04 0.32 -0.08 0.29 2 6 -0.05 0.16 -0.02 -0.13 -0.03 -0.13 0.00 0.02 0.01 3 1 -0.19 0.06 -0.05 -0.30 -0.17 -0.18 -0.17 -0.32 -0.25 4 1 -0.12 0.34 -0.05 -0.10 0.12 -0.32 -0.15 0.43 -0.04 5 6 0.02 0.01 0.00 0.04 0.01 0.04 0.00 0.00 -0.01 6 6 0.08 -0.12 0.01 -0.01 0.01 0.14 0.00 0.00 -0.02 7 1 0.09 -0.21 -0.08 0.00 0.01 0.14 -0.01 0.01 0.00 8 1 0.14 -0.16 0.13 -0.02 0.01 0.13 0.00 0.01 -0.03 9 6 0.04 -0.03 0.00 -0.07 -0.02 0.06 0.00 0.00 -0.01 10 1 0.00 -0.08 0.00 -0.18 -0.06 0.09 0.01 0.00 -0.01 11 6 -0.08 0.09 -0.02 0.01 0.01 -0.15 -0.03 0.01 0.02 12 1 0.01 0.13 -0.04 0.23 0.05 -0.24 -0.11 0.04 0.07 13 1 -0.21 0.00 0.04 0.03 0.00 -0.06 -0.03 0.02 -0.06 14 1 -0.15 0.24 -0.04 -0.14 0.02 -0.33 0.03 -0.03 0.08 15 6 -0.10 -0.04 0.04 0.14 0.02 0.06 -0.01 -0.02 0.01 16 1 -0.29 -0.12 0.11 0.25 0.10 0.05 0.29 0.12 -0.08 17 1 0.04 -0.15 0.12 0.08 0.07 0.03 -0.26 0.04 -0.17 18 1 -0.13 0.11 -0.06 0.18 -0.09 0.10 -0.02 -0.20 0.28 19 8 0.14 0.05 -0.02 0.19 0.06 0.00 0.00 -0.01 -0.01 20 8 -0.19 -0.07 0.06 -0.02 -0.02 0.08 0.03 0.00 -0.01 21 1 -0.18 -0.24 -0.14 -0.01 -0.06 -0.20 0.03 -0.07 0.21 22 8 0.20 0.08 -0.03 -0.15 -0.05 0.01 0.01 0.01 0.00 23 8 -0.03 -0.12 -0.02 0.00 0.01 -0.04 -0.01 0.00 0.00 7 8 9 A A A Frequencies -- 237.2467 252.6440 259.1867 Red. masses -- 1.1198 1.1464 2.2414 Frc consts -- 0.0371 0.0431 0.0887 IR Inten -- 5.9251 27.5796 52.0478 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.03 0.09 -0.11 0.07 -0.12 0.18 0.02 0.06 2 6 0.01 -0.01 0.01 0.00 0.02 0.02 0.05 0.02 0.00 3 1 -0.01 -0.08 -0.05 0.09 0.17 0.13 0.01 -0.07 -0.08 4 1 -0.03 0.08 0.02 0.05 -0.15 0.07 -0.03 0.16 0.03 5 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 -0.04 -0.04 6 6 0.00 -0.01 0.01 0.00 -0.02 0.00 0.01 0.01 -0.07 7 1 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.04 0.05 -0.06 8 1 -0.01 -0.02 0.02 0.02 -0.02 0.02 -0.05 0.00 -0.07 9 6 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.05 -0.05 10 1 -0.01 0.01 0.02 0.00 -0.05 0.00 0.03 0.10 -0.04 11 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.06 -0.03 0.02 12 1 0.46 -0.26 -0.30 0.04 -0.03 -0.04 0.06 -0.14 -0.02 13 1 -0.04 -0.16 0.51 -0.12 -0.06 0.12 0.12 -0.01 0.11 14 1 -0.27 0.35 -0.26 -0.11 0.13 -0.02 0.06 -0.02 0.02 15 6 -0.03 0.00 -0.02 0.02 0.03 -0.01 -0.09 -0.08 -0.02 16 1 -0.03 -0.02 -0.04 0.41 0.19 -0.14 -0.14 -0.11 0.00 17 1 -0.04 0.01 -0.03 -0.29 0.15 -0.22 -0.08 -0.17 -0.04 18 1 -0.04 0.03 -0.02 0.03 -0.23 0.29 -0.14 -0.01 0.02 19 8 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.06 -0.01 -0.03 20 8 0.00 0.01 -0.05 -0.01 0.02 0.01 0.03 -0.07 0.14 21 1 0.00 -0.06 0.17 -0.01 0.21 -0.49 0.03 0.26 -0.77 22 8 0.01 0.01 0.02 0.04 -0.01 0.00 -0.06 0.02 -0.01 23 8 0.00 0.02 0.03 0.03 -0.04 -0.01 -0.08 0.11 0.07 10 11 12 A A A Frequencies -- 278.3053 283.4487 317.7352 Red. masses -- 2.8810 1.5158 2.4547 Frc consts -- 0.1315 0.0718 0.1460 IR Inten -- 0.7784 27.2051 0.0215 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.08 0.25 -0.12 0.17 -0.25 -0.23 -0.08 -0.07 2 6 0.14 -0.04 0.12 0.04 0.07 -0.01 -0.10 -0.07 -0.03 3 1 0.21 -0.14 -0.02 0.14 0.33 0.20 -0.13 -0.03 0.03 4 1 0.05 0.06 0.22 0.11 -0.20 0.07 -0.03 -0.14 -0.12 5 6 0.05 0.00 0.04 0.04 -0.02 -0.03 -0.04 -0.02 0.04 6 6 0.04 -0.05 0.10 0.03 -0.05 -0.01 0.02 -0.05 0.07 7 1 0.06 -0.12 0.03 0.07 -0.09 -0.07 0.03 -0.13 -0.01 8 1 0.03 -0.10 0.18 0.02 -0.09 0.06 0.04 -0.10 0.16 9 6 -0.03 0.00 0.08 -0.02 0.01 -0.01 0.03 0.05 0.07 10 1 -0.10 -0.01 0.10 -0.03 0.03 0.01 -0.01 0.07 0.10 11 6 -0.04 0.05 -0.01 -0.01 -0.01 0.01 0.19 0.02 -0.08 12 1 -0.08 0.19 0.06 -0.03 -0.02 0.02 0.16 0.13 -0.03 13 1 -0.05 0.07 -0.17 0.00 0.00 0.01 0.38 0.17 -0.26 14 1 -0.01 -0.05 0.00 0.01 -0.02 0.03 0.21 -0.29 -0.16 15 6 -0.08 0.07 -0.13 -0.04 -0.04 -0.04 -0.12 -0.01 -0.03 16 1 -0.15 -0.10 -0.26 0.17 0.03 -0.13 0.07 0.01 -0.16 17 1 -0.08 0.14 -0.11 -0.24 -0.01 -0.19 -0.33 0.05 -0.17 18 1 -0.14 0.26 -0.19 -0.08 -0.12 0.18 -0.18 -0.07 0.18 19 8 0.11 0.00 0.01 0.09 0.02 -0.03 -0.04 -0.04 0.03 20 8 -0.05 0.02 -0.16 0.00 -0.03 0.02 -0.01 0.00 -0.05 21 1 -0.05 -0.02 -0.38 0.01 -0.30 0.56 -0.01 0.02 -0.04 22 8 -0.11 -0.03 0.03 -0.07 -0.01 0.00 0.08 0.11 0.01 23 8 -0.01 -0.01 -0.02 -0.05 0.06 0.04 -0.02 0.02 0.01 13 14 15 A A A Frequencies -- 351.9416 366.6965 411.8122 Red. masses -- 2.8982 2.9595 2.3223 Frc consts -- 0.2115 0.2345 0.2320 IR Inten -- 4.0087 6.6478 3.5076 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.05 -0.06 0.19 0.36 -0.12 -0.15 0.02 -0.02 2 6 0.03 -0.04 -0.04 -0.03 0.21 0.02 -0.09 0.00 0.05 3 1 0.10 0.02 -0.03 -0.21 0.23 0.13 -0.18 0.02 0.12 4 1 0.06 -0.13 -0.03 -0.13 0.38 0.07 -0.05 -0.01 -0.04 5 6 0.01 -0.01 -0.05 0.00 -0.05 -0.02 0.01 -0.04 0.11 6 6 -0.05 0.14 -0.01 -0.01 -0.02 0.03 -0.03 0.11 0.00 7 1 -0.15 0.34 0.23 -0.04 -0.07 0.01 -0.03 0.41 0.27 8 1 -0.22 0.24 -0.27 -0.04 -0.06 0.08 -0.12 0.29 -0.34 9 6 0.06 0.05 0.09 0.00 0.02 0.08 -0.02 -0.03 -0.07 10 1 0.11 0.01 0.05 -0.01 0.02 0.08 -0.01 -0.05 -0.08 11 6 0.01 0.17 0.01 0.04 0.05 -0.02 -0.05 -0.07 0.01 12 1 0.12 0.30 0.00 0.09 0.14 -0.01 -0.10 -0.17 0.00 13 1 -0.11 0.10 -0.02 0.06 0.08 -0.09 -0.04 -0.08 0.08 14 1 -0.07 0.25 -0.06 0.00 -0.03 -0.09 -0.01 -0.02 0.07 15 6 -0.14 -0.08 -0.01 0.09 0.06 -0.15 -0.05 0.08 -0.08 16 1 -0.13 -0.08 -0.02 0.08 -0.05 -0.26 -0.02 -0.09 -0.29 17 1 -0.23 -0.21 -0.11 0.14 0.26 -0.06 -0.13 0.27 -0.09 18 1 -0.24 -0.02 0.15 0.14 0.10 -0.32 -0.10 0.21 -0.12 19 8 0.02 0.00 -0.04 -0.12 -0.13 0.00 0.12 -0.05 0.06 20 8 0.04 -0.04 0.06 0.05 -0.13 0.06 0.03 -0.07 -0.01 21 1 0.04 -0.03 0.09 0.05 0.04 0.02 0.04 -0.15 0.04 22 8 -0.05 -0.04 0.08 -0.05 0.00 0.04 0.08 0.03 -0.05 23 8 0.10 -0.14 -0.07 0.02 -0.04 -0.02 -0.01 0.02 0.00 16 17 18 A A A Frequencies -- 450.9863 534.1475 567.4832 Red. masses -- 2.7678 3.1960 3.3895 Frc consts -- 0.3317 0.5373 0.6431 IR Inten -- 11.1156 3.3935 1.0184 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.04 -0.11 -0.16 -0.21 0.27 -0.03 0.00 0.18 2 6 -0.08 -0.02 -0.07 -0.04 -0.04 0.06 -0.17 -0.04 0.20 3 1 -0.28 -0.07 -0.01 0.24 -0.08 -0.14 -0.09 -0.01 0.20 4 1 0.04 0.02 -0.35 -0.01 -0.21 0.14 -0.26 -0.04 0.38 5 6 0.07 0.02 0.08 -0.11 0.15 -0.02 -0.15 -0.11 0.01 6 6 0.16 0.01 -0.04 -0.02 0.02 -0.03 -0.05 -0.06 -0.13 7 1 0.29 -0.10 -0.20 0.01 -0.27 -0.32 0.01 -0.01 -0.13 8 1 0.25 -0.08 0.15 0.19 -0.12 0.32 -0.09 -0.08 -0.12 9 6 0.12 0.05 -0.09 -0.01 0.04 -0.03 0.08 0.06 -0.05 10 1 0.16 0.08 -0.10 0.06 0.01 -0.07 0.20 0.12 -0.08 11 6 0.01 0.11 0.07 0.01 0.01 0.00 0.10 0.12 0.03 12 1 -0.07 0.11 0.10 -0.02 -0.04 -0.01 0.12 0.17 0.04 13 1 -0.21 -0.02 0.10 0.03 0.02 0.03 0.03 0.09 0.01 14 1 0.05 0.36 0.20 0.02 0.02 0.02 0.08 0.18 0.03 15 6 -0.03 0.04 0.01 -0.05 0.21 0.09 0.07 -0.07 -0.05 16 1 -0.04 -0.04 -0.08 -0.03 0.23 0.09 0.15 0.00 -0.04 17 1 -0.09 0.06 -0.03 -0.05 0.25 0.10 0.18 0.16 0.09 18 1 -0.10 0.14 0.05 -0.02 0.17 0.06 0.24 -0.27 -0.26 19 8 -0.06 -0.07 0.09 0.05 -0.04 -0.15 0.11 0.07 -0.01 20 8 -0.01 -0.01 -0.03 0.08 -0.19 0.05 -0.02 0.06 -0.01 21 1 -0.01 0.04 -0.07 0.08 -0.13 0.07 -0.01 -0.08 0.03 22 8 -0.09 -0.13 -0.03 0.00 -0.02 0.02 -0.04 -0.06 -0.01 23 8 -0.02 0.01 0.02 0.02 -0.03 0.00 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 622.6846 780.9233 810.6972 Red. masses -- 2.9474 3.9577 5.2411 Frc consts -- 0.6733 1.4220 2.0295 IR Inten -- 0.9530 2.6710 8.1185 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 -0.05 -0.05 -0.04 0.15 -0.24 -0.09 0.17 2 6 0.00 0.00 0.00 -0.09 -0.01 0.08 -0.11 -0.02 0.12 3 1 -0.11 -0.01 0.05 0.01 -0.01 0.04 -0.15 -0.07 0.10 4 1 0.00 0.06 -0.07 -0.14 -0.05 0.21 -0.04 -0.06 0.02 5 6 0.03 -0.03 0.03 0.01 0.02 0.00 0.05 0.02 0.01 6 6 -0.01 0.06 -0.07 0.08 0.16 0.27 0.22 0.03 -0.05 7 1 0.32 -0.08 -0.37 0.21 0.02 0.08 0.19 0.08 0.01 8 1 0.00 -0.15 0.27 0.18 0.09 0.45 0.34 0.13 -0.15 9 6 -0.16 0.19 -0.11 -0.04 0.07 -0.03 0.17 -0.16 -0.01 10 1 -0.02 -0.02 -0.25 -0.21 -0.06 0.00 0.17 -0.14 0.00 11 6 -0.04 -0.03 -0.03 -0.01 0.02 -0.01 -0.06 -0.15 -0.06 12 1 -0.18 -0.42 -0.11 -0.19 -0.18 0.01 -0.08 -0.02 0.00 13 1 0.29 0.12 0.19 0.00 0.00 0.11 -0.34 -0.31 -0.15 14 1 0.08 -0.20 0.05 0.13 0.10 0.18 -0.07 0.04 -0.01 15 6 0.01 -0.05 -0.02 0.04 -0.15 -0.09 0.03 -0.06 -0.03 16 1 0.01 -0.08 -0.06 0.00 -0.26 -0.18 0.02 -0.13 -0.10 17 1 -0.01 -0.04 -0.04 -0.02 -0.22 -0.16 0.00 -0.06 -0.06 18 1 -0.02 -0.01 0.00 -0.04 -0.04 -0.04 0.00 0.00 -0.04 19 8 0.03 0.00 0.06 -0.07 0.05 -0.19 -0.05 0.04 -0.14 20 8 -0.02 0.03 -0.01 0.00 0.01 0.04 0.00 0.01 0.03 21 1 -0.01 -0.02 -0.02 -0.01 0.09 0.04 0.00 0.06 0.02 22 8 -0.02 0.05 0.16 0.08 -0.11 -0.10 -0.15 0.25 0.20 23 8 0.10 -0.13 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.06 22 23 24 A A A Frequencies -- 881.5422 898.9483 941.2348 Red. masses -- 2.5640 1.7591 2.0078 Frc consts -- 1.1740 0.8376 1.0480 IR Inten -- 5.9779 3.0074 9.5729 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.04 0.11 -0.13 0.01 -0.03 -0.23 -0.10 0.18 2 6 -0.03 0.03 0.00 0.01 -0.02 0.07 -0.06 0.02 0.06 3 1 0.13 0.03 -0.10 -0.27 -0.07 0.18 -0.03 -0.05 -0.02 4 1 -0.05 -0.04 0.09 0.12 0.07 -0.22 0.02 -0.06 -0.03 5 6 -0.05 0.13 -0.06 0.10 -0.02 0.06 0.02 0.08 -0.06 6 6 -0.09 0.15 0.01 -0.08 0.05 -0.10 0.15 -0.03 -0.07 7 1 -0.12 -0.24 -0.33 -0.05 -0.14 -0.28 0.15 0.18 0.12 8 1 0.15 -0.02 0.43 -0.02 -0.09 0.16 0.11 0.09 -0.30 9 6 0.06 -0.04 0.02 -0.02 0.02 0.07 -0.08 0.06 0.09 10 1 0.21 0.06 -0.01 0.17 0.20 0.05 -0.12 0.16 0.14 11 6 0.00 -0.08 -0.01 -0.03 -0.05 0.04 -0.08 -0.01 0.05 12 1 0.05 0.17 0.05 0.22 0.26 0.03 0.17 0.05 -0.05 13 1 -0.25 -0.20 -0.16 -0.06 -0.03 -0.17 0.20 0.18 -0.02 14 1 -0.08 0.08 -0.05 -0.24 -0.15 -0.25 -0.25 -0.34 -0.25 15 6 0.03 -0.09 -0.12 0.05 -0.01 0.04 0.00 0.00 -0.08 16 1 -0.05 0.03 0.09 -0.01 -0.27 -0.20 -0.04 0.23 0.21 17 1 0.07 -0.36 -0.15 -0.11 0.03 -0.07 0.12 -0.26 -0.05 18 1 0.01 -0.17 0.01 -0.12 0.29 0.10 0.05 -0.19 0.02 19 8 0.06 -0.04 0.17 0.00 0.01 -0.08 -0.01 0.01 0.04 20 8 0.01 -0.03 -0.03 -0.01 0.03 0.02 0.01 -0.04 -0.02 21 1 0.01 -0.09 -0.04 -0.01 0.02 0.01 0.01 -0.01 -0.02 22 8 0.01 0.02 -0.01 0.03 -0.03 -0.04 0.02 -0.05 -0.03 23 8 -0.01 0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 0.02 25 26 27 A A A Frequencies -- 949.9643 972.5170 1011.6846 Red. masses -- 1.4182 1.6541 6.2905 Frc consts -- 0.7540 0.9217 3.7934 IR Inten -- 0.3212 1.1933 4.4211 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.17 0.27 -0.37 -0.14 0.23 -0.11 0.02 -0.10 2 6 0.03 0.10 -0.06 0.00 0.06 0.08 0.09 -0.01 0.04 3 1 0.32 -0.04 -0.36 -0.08 -0.10 -0.04 -0.28 -0.09 0.15 4 1 0.18 -0.15 -0.13 0.21 -0.05 -0.26 0.23 0.11 -0.35 5 6 -0.06 0.01 0.06 0.06 0.10 0.00 0.00 -0.05 0.05 6 6 0.02 0.01 -0.02 -0.07 -0.07 -0.03 -0.03 0.01 0.03 7 1 0.08 0.05 -0.01 -0.37 -0.14 0.07 0.05 0.01 -0.01 8 1 0.05 0.02 -0.02 -0.03 -0.01 -0.10 -0.11 -0.06 0.09 9 6 -0.01 0.01 0.01 -0.02 -0.08 -0.03 0.01 0.03 0.00 10 1 0.03 0.06 0.02 -0.16 -0.25 -0.03 0.05 0.06 -0.01 11 6 -0.01 -0.01 0.01 0.04 0.10 -0.01 0.02 -0.04 -0.02 12 1 0.06 0.05 0.00 -0.11 -0.19 -0.04 -0.04 0.05 0.03 13 1 0.01 0.01 -0.04 0.20 0.15 0.20 -0.14 -0.12 -0.06 14 1 -0.07 -0.06 -0.07 0.20 0.06 0.17 0.01 0.10 0.02 15 6 -0.03 -0.10 0.04 0.06 -0.04 -0.03 -0.04 -0.07 0.02 16 1 0.17 -0.24 -0.28 -0.03 -0.15 -0.08 0.11 -0.04 -0.06 17 1 -0.03 0.41 0.15 -0.03 -0.19 -0.14 0.05 0.19 0.15 18 1 0.12 -0.12 -0.31 -0.06 0.12 0.07 0.14 -0.24 -0.21 19 8 0.00 -0.02 0.00 0.00 0.00 0.01 -0.12 0.41 0.09 20 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.07 -0.33 -0.15 21 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.06 0.17 -0.05 22 8 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1030.5894 1063.3573 1124.5787 Red. masses -- 1.4772 1.7098 2.0652 Frc consts -- 0.9244 1.1391 1.5388 IR Inten -- 0.4909 9.5240 3.1798 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.02 0.02 -0.12 -0.11 0.24 0.09 0.05 -0.10 2 6 -0.07 -0.01 -0.07 -0.06 0.05 0.00 -0.01 -0.05 0.00 3 1 0.28 0.12 -0.12 0.20 0.01 -0.18 -0.08 0.02 0.11 4 1 -0.27 -0.08 0.39 -0.04 -0.13 0.13 -0.09 0.04 0.09 5 6 0.00 0.00 0.01 0.05 0.00 -0.03 -0.01 0.03 -0.07 6 6 0.01 0.00 -0.03 -0.02 -0.10 0.02 0.04 0.02 -0.05 7 1 0.05 0.02 -0.04 -0.02 0.07 0.17 -0.41 -0.18 0.02 8 1 0.18 0.07 -0.06 -0.36 -0.12 -0.16 0.03 -0.01 0.01 9 6 -0.01 -0.06 -0.01 0.01 0.15 0.00 0.15 0.09 0.14 10 1 0.03 -0.07 -0.04 0.00 0.29 0.05 -0.04 0.04 0.21 11 6 -0.02 0.04 0.05 0.03 -0.09 -0.06 -0.11 0.00 -0.11 12 1 0.13 0.02 -0.03 -0.16 0.05 0.07 -0.34 -0.47 -0.17 13 1 0.18 0.16 0.04 -0.34 -0.29 -0.14 0.08 0.04 0.19 14 1 -0.07 -0.15 -0.08 0.05 0.24 0.07 0.09 -0.16 0.08 15 6 0.09 -0.01 0.05 0.06 0.03 0.01 -0.01 -0.03 0.06 16 1 -0.05 -0.32 -0.19 -0.06 -0.10 -0.03 0.08 -0.16 -0.16 17 1 -0.15 -0.06 -0.14 -0.06 -0.12 -0.11 -0.08 0.24 0.07 18 1 -0.16 0.38 0.17 -0.11 0.24 0.17 0.01 0.07 -0.12 19 8 -0.02 0.06 0.04 -0.02 0.01 0.02 0.01 0.00 0.03 20 8 0.01 -0.05 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.01 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.04 -0.02 22 8 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.03 23 8 0.00 0.00 0.00 0.02 -0.02 0.02 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1147.1987 1191.7208 1231.2898 Red. masses -- 1.7962 2.1213 2.4061 Frc consts -- 1.3928 1.7750 2.1492 IR Inten -- 22.9190 13.5835 16.3703 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.05 0.11 -0.10 -0.10 0.23 -0.04 -0.05 0.08 2 6 0.00 0.04 0.00 -0.06 0.06 0.00 -0.06 -0.04 0.03 3 1 0.07 -0.02 -0.10 0.16 -0.01 -0.18 -0.11 0.04 0.14 4 1 0.06 -0.06 -0.03 -0.01 -0.15 0.09 -0.19 -0.01 0.26 5 6 0.03 -0.04 0.03 0.10 -0.14 -0.01 0.20 0.08 -0.19 6 6 -0.06 -0.04 0.11 -0.01 0.08 -0.08 0.02 0.01 0.05 7 1 0.02 0.02 0.11 0.41 0.10 -0.28 -0.16 -0.11 0.04 8 1 -0.28 -0.11 0.10 -0.31 -0.18 0.17 -0.36 -0.12 0.04 9 6 0.16 0.02 -0.08 -0.01 -0.07 0.15 -0.05 -0.02 -0.09 10 1 0.55 0.03 -0.25 0.00 -0.41 0.03 0.00 -0.17 -0.18 11 6 -0.11 0.01 0.02 0.01 0.03 -0.05 0.02 -0.01 0.07 12 1 0.10 -0.16 -0.14 -0.14 -0.11 -0.02 0.18 0.18 0.06 13 1 0.24 0.21 0.02 -0.01 -0.03 0.15 0.02 0.03 -0.10 14 1 -0.17 -0.37 -0.17 0.15 0.04 0.13 -0.10 -0.01 -0.09 15 6 0.00 0.03 -0.03 -0.03 0.05 -0.01 -0.08 -0.04 0.08 16 1 -0.05 0.11 0.10 -0.02 0.17 0.13 0.24 0.00 -0.14 17 1 0.05 -0.11 -0.02 0.06 0.01 0.05 -0.03 0.38 0.21 18 1 -0.01 -0.04 0.07 0.00 -0.03 0.06 0.09 -0.05 -0.32 19 8 -0.01 0.00 -0.02 -0.01 0.02 0.01 -0.01 -0.01 0.04 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 21 1 0.00 0.03 0.01 0.00 0.02 -0.01 0.01 -0.08 -0.06 22 8 -0.01 -0.01 0.01 0.04 -0.04 0.02 0.01 -0.01 0.03 23 8 -0.02 0.02 -0.02 -0.05 0.06 -0.06 -0.01 0.01 -0.03 34 35 36 A A A Frequencies -- 1240.6078 1275.5460 1315.7547 Red. masses -- 3.6470 2.3653 1.9578 Frc consts -- 3.3072 2.2674 1.9969 IR Inten -- 31.9992 11.3122 11.1159 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.07 -0.18 0.26 0.01 0.03 0.15 0.03 -0.08 2 6 0.06 -0.03 0.03 -0.05 -0.02 -0.06 -0.02 -0.06 -0.02 3 1 -0.15 -0.04 0.12 0.19 0.13 -0.02 0.05 0.13 0.14 4 1 0.07 0.15 -0.17 -0.13 -0.06 0.18 -0.13 0.12 0.07 5 6 -0.16 0.10 -0.06 0.13 0.04 0.22 0.07 0.19 0.07 6 6 0.03 -0.08 0.03 -0.01 -0.02 -0.06 -0.07 -0.08 -0.01 7 1 0.23 0.21 0.18 -0.60 -0.23 0.08 0.51 0.26 -0.04 8 1 0.05 0.05 -0.14 0.22 0.06 -0.05 -0.15 -0.06 -0.09 9 6 -0.05 0.08 0.05 -0.01 0.07 -0.01 -0.04 -0.06 0.08 10 1 0.40 -0.34 -0.30 -0.08 -0.03 -0.01 0.47 0.21 -0.05 11 6 0.02 -0.03 -0.01 0.01 -0.02 0.01 0.00 0.03 -0.06 12 1 -0.03 0.06 0.05 -0.02 0.03 0.03 -0.12 -0.07 -0.03 13 1 -0.07 -0.07 -0.02 -0.05 -0.04 -0.06 0.00 -0.02 0.17 14 1 -0.01 0.07 -0.01 -0.04 0.05 -0.03 0.16 0.03 0.12 15 6 0.06 -0.03 0.03 -0.06 -0.01 -0.07 -0.03 -0.04 -0.01 16 1 -0.04 -0.21 -0.11 0.05 0.14 0.04 0.11 -0.03 -0.10 17 1 -0.14 -0.02 -0.13 0.20 -0.13 0.10 0.05 -0.04 0.04 18 1 -0.05 0.18 0.02 0.08 -0.31 -0.03 0.07 -0.14 -0.14 19 8 0.01 -0.02 0.01 -0.01 0.01 -0.05 -0.01 -0.01 -0.02 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 21 1 0.00 -0.05 0.00 -0.01 0.15 0.06 -0.01 0.10 0.04 22 8 0.11 -0.13 0.17 0.04 -0.05 0.08 -0.02 0.02 -0.05 23 8 -0.11 0.13 -0.19 -0.04 0.04 -0.07 0.02 -0.02 0.03 37 38 39 A A A Frequencies -- 1349.6003 1395.3970 1403.3711 Red. masses -- 1.3229 1.1358 1.3223 Frc consts -- 1.4197 1.3030 1.5343 IR Inten -- 3.2027 54.7004 5.4789 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.05 0.10 0.06 0.01 0.00 0.04 0.05 -0.06 2 6 -0.01 0.03 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 3 1 -0.07 -0.05 -0.03 0.02 0.02 0.00 0.10 0.01 -0.03 4 1 0.03 -0.10 0.05 0.01 -0.02 -0.02 0.02 0.05 -0.09 5 6 0.06 -0.08 -0.07 0.01 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 -0.01 0.03 -0.01 -0.01 0.00 0.01 0.02 0.00 7 1 -0.09 -0.05 0.03 0.03 0.04 0.02 0.08 -0.03 -0.09 8 1 0.56 0.25 -0.05 0.05 0.01 0.01 -0.29 -0.10 0.02 9 6 -0.07 -0.04 0.01 0.01 0.01 0.01 0.03 -0.07 -0.05 10 1 0.42 0.50 -0.02 0.00 -0.09 -0.03 -0.28 0.56 0.32 11 6 0.00 0.01 -0.05 0.01 0.00 0.00 -0.06 -0.03 -0.03 12 1 -0.07 0.00 -0.01 -0.02 -0.02 0.01 0.17 0.22 -0.04 13 1 0.06 0.03 0.11 -0.03 -0.02 -0.02 0.29 0.15 0.13 14 1 0.10 0.10 0.11 -0.02 -0.01 -0.02 0.14 0.13 0.24 15 6 -0.02 0.00 0.00 -0.01 0.02 0.00 0.00 0.02 0.01 16 1 0.02 0.11 0.09 -0.01 -0.06 -0.08 -0.04 -0.10 -0.09 17 1 0.02 0.14 0.07 0.03 -0.09 0.00 -0.03 -0.11 -0.04 18 1 -0.05 0.06 0.02 0.05 -0.11 0.00 0.07 -0.10 -0.03 19 8 -0.01 0.01 0.01 -0.05 0.03 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.04 0.03 0.01 0.00 0.00 0.00 21 1 0.01 -0.09 -0.05 0.09 -0.90 -0.35 0.01 -0.08 -0.03 22 8 0.01 -0.01 0.02 0.00 0.00 -0.01 0.03 -0.03 0.07 23 8 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.02 0.02 -0.04 40 41 42 A A A Frequencies -- 1408.7289 1415.1890 1418.7624 Red. masses -- 1.3289 1.6035 1.3184 Frc consts -- 1.5538 1.8921 1.5636 IR Inten -- 13.2281 19.5808 17.3544 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.30 -0.28 -0.07 -0.06 0.04 -0.02 -0.03 0.03 2 6 -0.09 -0.02 0.10 0.03 0.01 -0.03 0.01 0.00 -0.01 3 1 0.45 -0.09 -0.29 -0.13 -0.02 0.03 -0.06 0.00 0.02 4 1 0.17 0.02 -0.44 -0.03 -0.03 0.13 -0.01 -0.02 0.06 5 6 0.03 -0.03 -0.05 -0.06 -0.02 0.03 -0.01 -0.01 0.01 6 6 0.01 0.00 0.01 0.15 0.06 -0.01 0.01 -0.01 -0.01 7 1 -0.07 -0.04 0.02 -0.41 -0.19 0.08 -0.09 -0.02 0.04 8 1 0.09 0.05 -0.02 -0.40 -0.18 0.05 0.06 0.01 -0.02 9 6 -0.02 0.01 0.01 -0.11 -0.05 0.02 0.00 0.06 0.04 10 1 0.15 -0.11 -0.11 0.47 0.15 -0.17 0.14 -0.38 -0.18 11 6 0.01 0.00 0.00 0.03 0.03 -0.01 -0.06 -0.11 -0.05 12 1 -0.03 0.01 0.02 -0.10 0.00 0.03 0.13 0.51 0.10 13 1 0.00 -0.01 0.00 -0.06 -0.05 0.11 0.45 0.16 0.21 14 1 -0.02 0.02 -0.02 0.03 -0.05 -0.02 0.07 0.36 0.25 15 6 -0.02 0.05 0.04 0.01 0.06 0.02 0.00 0.00 -0.01 16 1 0.06 -0.11 -0.20 -0.12 -0.20 -0.16 0.00 0.02 0.02 17 1 0.02 -0.21 -0.01 -0.02 -0.20 -0.07 0.02 0.01 0.01 18 1 0.11 -0.12 -0.09 0.12 -0.20 0.02 -0.02 0.02 0.02 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.10 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 -0.02 0.00 0.01 -0.02 -0.02 0.02 -0.04 23 8 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.03 43 44 45 A A A Frequencies -- 1431.7109 1468.3222 1486.9235 Red. masses -- 1.2938 1.0764 1.0635 Frc consts -- 1.5625 1.3673 1.3854 IR Inten -- 3.0310 5.3286 2.8862 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.12 -0.13 -0.05 0.05 -0.09 -0.04 0.13 -0.20 2 6 -0.04 -0.02 0.03 0.01 0.01 0.00 0.02 0.02 0.01 3 1 0.25 0.03 -0.08 -0.08 -0.13 -0.09 -0.14 -0.25 -0.19 4 1 0.04 0.09 -0.21 -0.01 -0.07 0.12 0.01 -0.15 0.17 5 6 -0.01 0.02 0.03 0.00 0.00 0.00 -0.03 0.01 0.03 6 6 0.06 0.02 -0.02 0.00 -0.01 -0.07 0.01 0.01 0.02 7 1 -0.17 0.01 0.11 -0.11 0.45 0.43 0.04 -0.18 -0.17 8 1 -0.22 -0.16 0.12 0.17 -0.29 0.53 -0.14 0.08 -0.20 9 6 -0.03 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.12 0.08 -0.04 -0.02 0.04 0.02 -0.01 0.02 0.01 11 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 12 1 0.00 0.04 0.01 0.10 -0.01 -0.05 -0.07 0.09 0.06 13 1 0.00 -0.01 0.05 -0.02 0.00 -0.04 -0.02 -0.05 0.16 14 1 0.03 -0.01 0.01 0.06 -0.01 0.07 -0.01 -0.10 -0.05 15 6 0.03 -0.10 -0.06 -0.02 0.01 0.02 -0.03 -0.03 0.00 16 1 -0.04 0.29 0.42 0.20 0.06 -0.09 0.47 0.22 -0.13 17 1 -0.07 0.44 0.01 0.05 -0.18 0.01 0.24 -0.26 0.13 18 1 -0.23 0.32 0.10 -0.01 0.10 -0.11 -0.17 0.35 -0.07 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.15 -0.05 0.00 0.02 0.01 0.01 -0.05 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1495.5396 1496.2125 1503.2602 Red. masses -- 1.0516 1.0509 1.0610 Frc consts -- 1.3858 1.3861 1.4127 IR Inten -- 5.5418 5.4952 2.0812 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.02 0.08 -0.36 -0.10 -0.03 0.12 -0.22 0.37 2 6 -0.02 0.01 0.00 0.02 -0.03 0.00 -0.01 -0.02 -0.03 3 1 -0.13 -0.02 0.03 0.28 0.15 0.04 0.13 0.39 0.33 4 1 0.11 -0.23 -0.03 -0.18 0.46 -0.03 0.05 0.16 -0.28 5 6 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.03 -0.04 0.00 6 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 7 1 0.01 0.05 0.04 -0.03 0.04 0.05 -0.04 -0.02 0.01 8 1 0.06 0.00 0.04 0.08 -0.01 0.06 0.01 0.00 0.01 9 6 0.02 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 10 1 -0.09 -0.03 0.01 -0.05 -0.01 0.00 0.03 0.02 0.00 11 6 0.01 0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 12 1 -0.08 0.36 0.15 -0.06 0.21 0.09 -0.04 -0.01 0.02 13 1 -0.16 -0.20 0.53 -0.09 -0.11 0.31 0.02 0.01 0.00 14 1 0.07 -0.42 -0.09 0.03 -0.24 -0.06 -0.02 0.02 -0.02 15 6 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 0.03 16 1 -0.13 0.00 0.12 0.04 -0.09 -0.16 0.31 0.20 -0.01 17 1 -0.22 0.03 -0.16 0.27 0.04 0.21 -0.06 -0.30 -0.10 18 1 0.11 -0.06 -0.17 -0.10 -0.05 0.29 -0.01 0.27 -0.31 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 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1506.9765 1524.2698 3054.3018 Red. masses -- 1.0530 1.0598 1.0355 Frc consts -- 1.4089 1.4507 5.6913 IR Inten -- 4.5797 9.5799 14.9851 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.01 0.04 0.41 -0.02 0.23 0.11 -0.45 -0.27 2 6 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.04 -0.01 0.03 3 1 0.00 0.03 0.03 -0.17 0.10 0.17 -0.20 0.37 -0.35 4 1 0.02 -0.02 -0.04 0.21 -0.31 -0.19 0.52 0.23 0.27 5 6 -0.01 0.00 0.00 -0.03 0.02 -0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.08 -0.05 0.02 0.07 0.05 0.02 -0.03 0.03 8 1 0.00 0.06 -0.09 -0.04 -0.06 0.07 -0.01 0.03 0.02 9 6 -0.02 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.04 -0.09 -0.06 -0.01 0.02 0.01 0.00 0.00 -0.01 11 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.58 -0.01 -0.29 -0.05 0.00 0.03 0.00 0.00 0.00 13 1 -0.30 -0.13 -0.10 0.03 0.01 0.01 0.00 0.00 0.00 14 1 0.40 -0.27 0.42 -0.04 0.02 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 16 1 0.03 0.00 -0.02 0.05 -0.13 -0.21 0.04 -0.05 0.05 17 1 0.05 0.00 0.04 0.37 0.11 0.29 0.04 0.02 -0.05 18 1 -0.03 0.02 0.04 -0.17 -0.04 0.42 -0.08 -0.03 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3061.6745 3065.5310 3079.7334 Red. masses -- 1.0348 1.0360 1.0613 Frc consts -- 5.7153 5.7360 5.9307 IR Inten -- 11.3929 13.9333 6.7266 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 -0.06 -0.04 -0.01 0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.02 0.04 -0.04 0.01 -0.01 0.01 4 1 0.00 0.00 0.00 0.06 0.03 0.03 -0.06 -0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.07 7 1 -0.02 0.03 -0.03 0.03 -0.05 0.05 0.30 -0.48 0.51 8 1 0.02 -0.05 -0.03 -0.02 0.05 0.03 -0.19 0.51 0.29 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.09 11 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 -0.19 0.51 0.00 0.00 0.00 0.02 -0.02 0.05 13 1 -0.29 0.47 0.09 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.42 0.11 -0.37 0.01 0.00 0.00 0.04 0.01 -0.03 15 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.27 0.37 -0.34 0.02 -0.03 0.02 17 1 0.00 0.00 0.00 -0.29 -0.11 0.38 0.03 0.01 -0.04 18 1 0.00 0.00 0.00 0.54 0.25 0.21 -0.05 -0.02 -0.02 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3112.2565 3125.7170 3132.2548 Red. masses -- 1.0875 1.1015 1.1026 Frc consts -- 6.2061 6.3405 6.3735 IR Inten -- 2.4648 2.3836 10.9454 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 -0.01 0.02 -0.10 -0.06 -0.06 0.18 0.10 2 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.06 0.00 -0.06 3 1 0.00 0.00 0.00 0.07 -0.12 0.12 0.21 -0.43 0.39 4 1 -0.01 0.00 -0.01 0.05 0.03 0.02 0.58 0.26 0.29 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 -0.01 0.04 -0.08 0.00 0.00 0.01 0.00 7 1 -0.04 0.06 -0.07 -0.23 0.37 -0.41 0.04 -0.06 0.07 8 1 -0.08 0.22 0.13 -0.20 0.57 0.35 0.02 -0.06 -0.04 9 6 -0.03 0.02 -0.07 0.01 -0.01 0.02 0.00 0.00 0.00 10 1 0.36 -0.29 0.80 -0.09 0.07 -0.21 0.01 -0.01 0.03 11 6 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 12 1 -0.07 0.06 -0.16 0.05 -0.04 0.12 -0.01 0.01 -0.03 13 1 -0.05 0.07 0.02 0.07 -0.11 -0.02 -0.01 0.02 0.00 14 1 0.10 0.02 -0.08 0.01 0.01 -0.01 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 16 1 0.00 0.00 0.00 0.01 -0.02 0.02 -0.07 0.11 -0.10 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.02 18 1 -0.01 0.00 0.00 0.01 0.01 0.00 -0.14 -0.07 -0.05 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.3086 3143.5309 3145.0060 Red. masses -- 1.1022 1.1027 1.1028 Frc consts -- 6.3959 6.4202 6.4270 IR Inten -- 16.7783 21.9650 17.8174 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.67 0.41 0.00 0.00 0.00 -0.01 0.03 0.02 2 6 0.01 -0.09 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 3 1 -0.18 0.33 -0.33 0.06 -0.12 0.11 -0.01 0.02 -0.02 4 1 0.21 0.08 0.10 0.12 0.06 0.06 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.04 0.07 -0.07 0.02 -0.02 0.03 -0.02 0.04 -0.04 8 1 -0.03 0.10 0.06 0.01 -0.02 -0.01 -0.03 0.09 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 11 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.07 -0.03 -0.05 12 1 0.01 -0.01 0.03 -0.03 0.02 -0.06 0.05 -0.03 0.07 13 1 0.03 -0.06 -0.01 -0.05 0.09 0.02 -0.33 0.56 0.10 14 1 0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.54 -0.15 0.47 15 6 0.00 0.00 -0.01 -0.08 0.01 -0.04 0.01 0.00 0.00 16 1 0.03 -0.04 0.03 0.28 -0.41 0.37 -0.02 0.03 -0.03 17 1 -0.01 0.00 0.02 0.10 0.04 -0.16 -0.01 0.00 0.01 18 1 0.04 0.02 0.02 0.60 0.29 0.23 -0.05 -0.02 -0.02 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 1 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 8 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 -- 3147.4857 3155.1117 3839.3491 Red. masses -- 1.1021 1.1019 1.0685 Frc consts -- 6.4329 6.4631 9.2796 IR Inten -- 14.5754 11.1208 41.3436 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.03 0.02 0.01 -0.02 0.03 0.00 0.00 0.00 4 1 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.05 0.06 0.01 -0.02 0.02 0.00 0.00 0.00 8 1 0.02 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 -0.08 0.24 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.02 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 -0.23 0.65 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.23 -0.38 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.26 -0.06 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.04 0.05 -0.07 0.00 0.00 0.00 16 1 0.02 -0.03 0.03 0.24 -0.32 0.28 0.00 0.00 0.00 17 1 0.02 0.01 -0.02 -0.50 -0.16 0.65 0.00 0.00 0.00 18 1 0.05 0.03 0.02 -0.17 -0.08 -0.08 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 -0.06 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.05 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 933.646321984.712032398.30867 X 0.99793 0.06373 -0.00882 Y -0.06353 0.99775 0.02130 Z 0.01016 -0.02069 0.99973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09277 0.04364 0.03611 Rotational constants (GHZ): 1.93300 0.90932 0.75251 Zero-point vibrational energy 508959.2 (Joules/Mol) 121.64418 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.37 91.10 163.41 243.52 251.80 (Kelvin) 319.30 341.34 363.50 372.91 400.42 407.82 457.15 506.36 527.59 592.51 648.87 768.52 816.48 895.90 1123.57 1166.41 1268.34 1293.38 1354.23 1366.78 1399.23 1455.59 1482.79 1529.93 1618.02 1650.56 1714.62 1771.55 1784.96 1835.22 1893.08 1941.77 2007.66 2019.14 2026.84 2036.14 2041.28 2059.91 2112.59 2139.35 2151.75 2152.71 2162.85 2168.20 2193.08 4394.45 4405.06 4410.61 4431.04 4477.84 4497.20 4506.61 4515.32 4522.83 4524.96 4528.52 4539.50 5523.96 Zero-point correction= 0.193852 (Hartree/Particle) Thermal correction to Energy= 0.206031 Thermal correction to Enthalpy= 0.206975 Thermal correction to Gibbs Free Energy= 0.155419 Sum of electronic and zero-point Energies= -536.992774 Sum of electronic and thermal Energies= -536.980595 Sum of electronic and thermal Enthalpies= -536.979651 Sum of electronic and thermal Free Energies= -537.031207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.286 44.236 108.510 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.876 Vibrational 127.509 38.274 36.349 Vibration 1 0.594 1.981 5.198 Vibration 2 0.597 1.972 4.351 Vibration 3 0.607 1.938 3.207 Vibration 4 0.625 1.880 2.444 Vibration 5 0.627 1.873 2.381 Vibration 6 0.648 1.808 1.943 Vibration 7 0.656 1.784 1.823 Vibration 8 0.664 1.758 1.712 Vibration 9 0.668 1.747 1.667 Vibration 10 0.679 1.714 1.544 Vibration 11 0.682 1.704 1.513 Vibration 12 0.704 1.640 1.322 Vibration 13 0.728 1.571 1.157 Vibration 14 0.740 1.541 1.094 Vibration 15 0.776 1.445 0.920 Vibration 16 0.810 1.359 0.793 Vibration 17 0.889 1.174 0.578 Vibration 18 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.325498D-71 -71.487452 -164.605941 Total V=0 0.476700D+18 17.678245 40.705663 Vib (Bot) 0.301432D-85 -85.520811 -196.918944 Vib (Bot) 1 0.501394D+01 0.700179 1.612221 Vib (Bot) 2 0.326000D+01 0.513218 1.181727 Vib (Bot) 3 0.180194D+01 0.255741 0.588866 Vib (Bot) 4 0.119095D+01 0.075894 0.174753 Vib (Bot) 5 0.114960D+01 0.060548 0.139417 Vib (Bot) 6 0.890596D+00 -0.050319 -0.115865 Vib (Bot) 7 0.827517D+00 -0.082223 -0.189326 Vib (Bot) 8 0.771545D+00 -0.112639 -0.259361 Vib (Bot) 9 0.749689D+00 -0.125119 -0.288097 Vib (Bot) 10 0.691447D+00 -0.160241 -0.368969 Vib (Bot) 11 0.677055D+00 -0.169376 -0.390003 Vib (Bot) 12 0.592431D+00 -0.227362 -0.523520 Vib (Bot) 13 0.523572D+00 -0.281024 -0.647081 Vib (Bot) 14 0.497601D+00 -0.303119 -0.697958 Vib (Bot) 15 0.429035D+00 -0.367507 -0.846216 Vib (Bot) 16 0.379945D+00 -0.420279 -0.967729 Vib (Bot) 17 0.298252D+00 -0.525417 -1.209817 Vib (Bot) 18 0.271881D+00 -0.565621 -1.302391 Vib (V=0) 0.441454D+04 3.644886 8.392659 Vib (V=0) 1 0.553880D+01 0.743416 1.711779 Vib (V=0) 2 0.379812D+01 0.579569 1.334506 Vib (V=0) 3 0.237003D+01 0.374753 0.862901 Vib (V=0) 4 0.179165D+01 0.253254 0.583139 Vib (V=0) 5 0.175363D+01 0.243938 0.561688 Vib (V=0) 6 0.152135D+01 0.182230 0.419600 Vib (V=0) 7 0.146684D+01 0.166383 0.383112 Vib (V=0) 8 0.141939D+01 0.152102 0.350228 Vib (V=0) 9 0.140113D+01 0.146478 0.337278 Vib (V=0) 10 0.135329D+01 0.131390 0.302536 Vib (V=0) 11 0.134167D+01 0.127645 0.293913 Vib (V=0) 12 0.127523D+01 0.105587 0.243123 Vib (V=0) 13 0.122397D+01 0.087769 0.202097 Vib (V=0) 14 0.120541D+01 0.081136 0.186822 Vib (V=0) 15 0.115884D+01 0.064024 0.147420 Vib (V=0) 16 0.112798D+01 0.052301 0.120428 Vib (V=0) 17 0.108220D+01 0.034307 0.078994 Vib (V=0) 18 0.106914D+01 0.029034 0.066854 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.754638D+06 5.877739 13.533994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000245 -0.000002329 -0.000003804 2 6 0.000006986 0.000001602 0.000013111 3 1 -0.000000379 -0.000004136 -0.000001900 4 1 0.000000427 -0.000001002 -0.000001516 5 6 -0.000000687 0.000010462 0.000017832 6 6 -0.000004113 0.000002653 -0.000012365 7 1 0.000000139 0.000001981 0.000004178 8 1 -0.000003216 0.000005604 0.000001480 9 6 -0.000004348 -0.000019342 -0.000006597 10 1 -0.000006209 0.000006039 -0.000001560 11 6 -0.000000770 -0.000011555 0.000000802 12 1 0.000003569 0.000000198 0.000005491 13 1 0.000000595 0.000001517 0.000001957 14 1 -0.000001594 0.000000567 0.000000346 15 6 -0.000010236 0.000001899 -0.000009801 16 1 0.000002831 0.000000721 -0.000000288 17 1 0.000004104 0.000003256 0.000000047 18 1 -0.000000247 -0.000000261 -0.000000336 19 8 -0.000008124 -0.000006919 -0.000023839 20 8 0.000009661 0.000011073 0.000014058 21 1 0.000001949 -0.000009229 -0.000002130 22 8 0.000014721 -0.000006076 0.000043012 23 8 -0.000005304 0.000013282 -0.000038176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043012 RMS 0.000009952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036972 RMS 0.000006572 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 --- 0.00169 0.00250 0.00268 0.00345 0.00369 Eigenvalues --- 0.00695 0.00767 0.01493 0.03502 0.03739 Eigenvalues --- 0.03761 0.04093 0.04401 0.04442 0.04525 Eigenvalues --- 0.04543 0.04564 0.04665 0.05704 0.06577 Eigenvalues --- 0.06944 0.07585 0.07691 0.10990 0.12177 Eigenvalues --- 0.12477 0.12595 0.13046 0.13501 0.14019 Eigenvalues --- 0.14276 0.14458 0.15193 0.17349 0.18089 Eigenvalues --- 0.18622 0.18720 0.19755 0.22718 0.24430 Eigenvalues --- 0.26634 0.27756 0.28930 0.30652 0.31341 Eigenvalues --- 0.32976 0.33600 0.34050 0.34133 0.34282 Eigenvalues --- 0.34321 0.34374 0.34424 0.34515 0.34620 Eigenvalues --- 0.34786 0.34949 0.34998 0.35710 0.36808 Eigenvalues --- 0.44707 0.52847 0.53552 Angle between quadratic step and forces= 76.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032051 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05832 R2 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R3 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R4 2.87962 0.00000 0.00000 0.00000 0.00000 2.87962 R5 2.89542 -0.00001 0.00000 -0.00003 -0.00003 2.89539 R6 2.87787 0.00000 0.00000 0.00001 0.00001 2.87788 R7 2.72135 0.00001 0.00000 0.00003 0.00003 2.72138 R8 2.06161 0.00000 0.00000 0.00001 0.00001 2.06162 R9 2.05915 0.00001 0.00000 0.00002 0.00002 2.05918 R10 2.86949 -0.00001 0.00000 -0.00003 -0.00003 2.86946 R11 2.05847 0.00001 0.00000 0.00002 0.00002 2.05849 R12 2.86132 0.00000 0.00000 0.00001 0.00001 2.86133 R13 2.77646 0.00000 0.00000 -0.00005 -0.00005 2.77641 R14 2.05853 0.00001 0.00000 0.00001 0.00001 2.05854 R15 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R16 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 R17 2.05806 0.00000 0.00000 0.00001 0.00001 2.05807 R18 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R19 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R20 2.69379 0.00000 0.00000 0.00004 0.00004 2.69383 R21 1.81733 0.00000 0.00000 0.00000 0.00000 1.81732 R22 2.45413 -0.00004 0.00000 -0.00008 -0.00008 2.45406 A1 1.88513 0.00000 0.00000 0.00006 0.00006 1.88518 A2 1.90350 0.00000 0.00000 -0.00001 -0.00001 1.90349 A3 1.94095 0.00000 0.00000 0.00000 0.00000 1.94095 A4 1.88942 0.00000 0.00000 -0.00002 -0.00002 1.88940 A5 1.91961 0.00000 0.00000 -0.00001 -0.00001 1.91960 A6 1.92407 0.00000 0.00000 -0.00003 -0.00003 1.92404 A7 1.91766 -0.00001 0.00000 -0.00003 -0.00003 1.91763 A8 1.93060 0.00000 0.00000 0.00001 0.00001 1.93061 A9 1.93000 0.00001 0.00000 0.00005 0.00005 1.93005 A10 1.97674 0.00000 0.00000 0.00004 0.00004 1.97677 A11 1.92251 0.00000 0.00000 -0.00001 -0.00001 1.92250 A12 1.78281 -0.00001 0.00000 -0.00005 -0.00005 1.78275 A13 1.91073 0.00000 0.00000 0.00002 0.00002 1.91074 A14 1.88278 0.00000 0.00000 -0.00005 -0.00005 1.88272 A15 2.02701 0.00000 0.00000 0.00008 0.00008 2.02709 A16 1.86451 0.00000 0.00000 -0.00002 -0.00002 1.86449 A17 1.89521 0.00000 0.00000 0.00004 0.00004 1.89525 A18 1.87687 0.00000 0.00000 -0.00007 -0.00007 1.87681 A19 1.92836 -0.00001 0.00000 -0.00005 -0.00005 1.92832 A20 1.97505 -0.00001 0.00000 -0.00007 -0.00007 1.97497 A21 1.94154 0.00002 0.00000 0.00010 0.00010 1.94164 A22 1.93378 0.00001 0.00000 0.00002 0.00002 1.93380 A23 1.77230 0.00000 0.00000 0.00004 0.00004 1.77234 A24 1.90245 -0.00001 0.00000 -0.00003 -0.00003 1.90242 A25 1.92870 0.00000 0.00000 0.00003 0.00003 1.92873 A26 1.90803 0.00000 0.00000 0.00002 0.00002 1.90805 A27 1.93266 0.00000 0.00000 -0.00001 -0.00001 1.93264 A28 1.89903 0.00000 0.00000 -0.00001 -0.00001 1.89902 A29 1.90013 0.00000 0.00000 -0.00001 -0.00001 1.90013 A30 1.89466 0.00000 0.00000 -0.00002 -0.00002 1.89464 A31 1.91414 0.00000 0.00000 -0.00001 -0.00001 1.91414 A32 1.94386 0.00000 0.00000 -0.00004 -0.00004 1.94382 A33 1.92235 0.00000 0.00000 0.00002 0.00002 1.92238 A34 1.88707 0.00000 0.00000 -0.00003 -0.00003 1.88703 A35 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A36 1.89570 0.00000 0.00000 0.00004 0.00004 1.89574 A37 1.91854 -0.00002 0.00000 -0.00007 -0.00007 1.91847 A38 1.77036 -0.00002 0.00000 -0.00010 -0.00010 1.77026 A39 1.96959 0.00003 0.00000 0.00007 0.00007 1.96966 D1 0.96554 0.00000 0.00000 -0.00007 -0.00007 0.96547 D2 -3.12247 0.00000 0.00000 -0.00004 -0.00004 -3.12251 D3 -1.16036 0.00000 0.00000 -0.00007 -0.00007 -1.16043 D4 -1.12196 0.00000 0.00000 -0.00014 -0.00014 -1.12209 D5 1.07322 0.00000 0.00000 -0.00010 -0.00010 1.07312 D6 3.03533 0.00000 0.00000 -0.00013 -0.00013 3.03520 D7 3.07906 0.00000 0.00000 -0.00009 -0.00009 3.07897 D8 -1.00895 0.00000 0.00000 -0.00006 -0.00006 -1.00901 D9 0.95316 0.00000 0.00000 -0.00009 -0.00009 0.95307 D10 1.04617 0.00000 0.00000 -0.00036 -0.00036 1.04581 D11 -0.97657 0.00000 0.00000 -0.00031 -0.00031 -0.97689 D12 -3.08365 0.00000 0.00000 -0.00024 -0.00024 -3.08388 D13 -1.12248 0.00000 0.00000 -0.00037 -0.00037 -1.12286 D14 3.13796 0.00000 0.00000 -0.00033 -0.00033 3.13763 D15 1.03088 0.00000 0.00000 -0.00025 -0.00025 1.03064 D16 -3.10665 0.00000 0.00000 -0.00033 -0.00033 -3.10698 D17 1.15379 0.00000 0.00000 -0.00028 -0.00028 1.15351 D18 -0.95329 0.00000 0.00000 -0.00020 -0.00020 -0.95349 D19 -1.17705 0.00000 0.00000 -0.00016 -0.00016 -1.17721 D20 3.01793 0.00000 0.00000 -0.00010 -0.00010 3.01784 D21 0.91348 0.00000 0.00000 -0.00014 -0.00014 0.91334 D22 0.98454 0.00000 0.00000 -0.00017 -0.00017 0.98437 D23 -1.10366 0.00000 0.00000 -0.00010 -0.00010 -1.10376 D24 3.07507 0.00000 0.00000 -0.00015 -0.00015 3.07492 D25 3.05153 0.00000 0.00000 -0.00020 -0.00020 3.05133 D26 0.96333 0.00000 0.00000 -0.00013 -0.00013 0.96320 D27 -1.14113 0.00000 0.00000 -0.00017 -0.00017 -1.14130 D28 1.10169 0.00000 0.00000 0.00002 0.00002 1.10171 D29 -1.02135 0.00000 0.00000 0.00003 0.00003 -1.02132 D30 -3.12646 0.00000 0.00000 0.00002 0.00002 -3.12644 D31 0.59636 0.00000 0.00000 0.00059 0.00059 0.59695 D32 2.77623 0.00000 0.00000 0.00052 0.00052 2.77676 D33 -1.35825 0.00000 0.00000 0.00051 0.00051 -1.35775 D34 2.75778 0.00000 0.00000 0.00070 0.00070 2.75849 D35 -1.34553 0.00000 0.00000 0.00064 0.00064 -1.34489 D36 0.80317 0.00000 0.00000 0.00062 0.00062 0.80379 D37 -1.51387 0.00000 0.00000 0.00066 0.00066 -1.51321 D38 0.66600 0.00000 0.00000 0.00059 0.00059 0.66659 D39 2.81470 0.00000 0.00000 0.00058 0.00058 2.81527 D40 0.96481 0.00001 0.00000 0.00007 0.00007 0.96488 D41 -1.12481 0.00001 0.00000 0.00005 0.00005 -1.12476 D42 3.07170 0.00001 0.00000 0.00007 0.00007 3.07177 D43 -3.14144 0.00000 0.00000 -0.00003 -0.00003 -3.14147 D44 1.05212 0.00000 0.00000 -0.00005 -0.00005 1.05208 D45 -1.03455 0.00000 0.00000 -0.00003 -0.00003 -1.03458 D46 -1.20534 0.00000 0.00000 0.00001 0.00001 -1.20533 D47 2.98822 -0.00001 0.00000 0.00000 0.00000 2.98821 D48 0.90154 0.00000 0.00000 0.00002 0.00002 0.90156 D49 -1.04044 0.00000 0.00000 -0.00048 -0.00048 -1.04092 D50 -3.09224 0.00000 0.00000 -0.00049 -0.00049 -3.09273 D51 1.14931 -0.00001 0.00000 -0.00052 -0.00052 1.14880 D52 -1.89377 0.00000 0.00000 -0.00017 -0.00017 -1.89393 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.804165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5238 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4401 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5185 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0893 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5141 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4692 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4255 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9617 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2987 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0098 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0624 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2082 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2556 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.9853 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2411 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8737 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6153 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.5809 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.2586 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.1517 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1472 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.4767 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8751 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.1391 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8286 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5874 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5369 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.487 -DE/DX = 0.0 ! ! A20 A(6,9,11) 113.1618 -DE/DX = 0.0 ! ! A21 A(6,9,22) 111.2422 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.7974 -DE/DX = 0.0 ! ! A23 A(10,9,22) 101.5452 -DE/DX = 0.0 ! ! A24 A(11,9,22) 109.0023 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.5063 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.3221 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.733 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.8064 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8697 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.556 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6724 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.375 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1428 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.121 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8522 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6155 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.924 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.434 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.849 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.3214 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.9042 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.4837 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.2834 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.491 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.9115 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.4171 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.8085 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.6121 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.9412 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.9534 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -176.68 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.3135 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.7919 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.0653 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -177.9982 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 66.1073 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -54.6193 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.4399 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.9149 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.3385 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.4101 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.2351 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.1884 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.84 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.1948 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.3816 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 63.1221 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -58.5191 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.1332 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 34.169 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 159.0664 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -77.8222 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 158.0094 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -77.0932 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 46.0181 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -86.7386 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 38.1588 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 161.2702 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 55.2797 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -64.447 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 175.9954 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -179.9911 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 60.2823 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -59.2753 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -69.0611 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 171.2123 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 51.6547 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) -59.6129 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) -177.1723 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) 65.8509 -DE/DX = 0.0 ! ! 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TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 6 days 19 hours 51 minutes 3.0 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 09:40:41 2017.