Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254789/Gau-37489.inp" -scrdir="/scratch/8254789/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 37494. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p006.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.45992 -1.89883 0.27163 6 1.21728 -1.35025 0.83168 1 0.90915 -1.32074 1.8816 1 2.16889 -1.88809 0.75857 6 1.37957 0.07432 0.31418 6 0.12054 0.96131 0.40065 1 0.35926 1.91579 -0.08386 1 -0.06103 1.18894 1.46001 6 -1.19398 0.44717 -0.20436 1 -1.00462 -0.1059 -1.1317 6 -2.18699 1.57996 -0.45635 1 -1.81855 2.23813 -1.25237 1 -2.33506 2.17671 0.45183 1 -3.15336 1.17339 -0.7668 6 2.56464 0.78469 0.97171 1 2.38014 0.89797 2.04535 1 2.71833 1.78024 0.54131 1 3.48361 0.20464 0.83915 8 1.80445 0.03972 -1.12797 8 1.1428 -0.82478 -1.8758 8 -1.70757 -0.4798 0.77609 8 -2.86553 -1.14774 0.19921 1 -2.50637 -2.04465 0.06799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5243 estimate D2E/DX2 ! ! R5 R(5,6) 1.5425 estimate D2E/DX2 ! ! R6 R(5,15) 1.5301 estimate D2E/DX2 ! ! R7 R(5,19) 1.5038 estimate D2E/DX2 ! ! R8 R(6,7) 1.0967 estimate D2E/DX2 ! ! R9 R(6,8) 1.0987 estimate D2E/DX2 ! ! R10 R(6,9) 1.5357 estimate D2E/DX2 ! ! R11 R(9,10) 1.0962 estimate D2E/DX2 ! ! R12 R(9,11) 1.5273 estimate D2E/DX2 ! ! R13 R(9,21) 1.4437 estimate D2E/DX2 ! ! R14 R(11,12) 1.0966 estimate D2E/DX2 ! ! R15 R(11,13) 1.0967 estimate D2E/DX2 ! ! R16 R(11,14) 1.0934 estimate D2E/DX2 ! ! R17 R(15,16) 1.0953 estimate D2E/DX2 ! ! R18 R(15,17) 1.0954 estimate D2E/DX2 ! ! R19 R(15,18) 1.0948 estimate D2E/DX2 ! ! R20 R(19,20) 1.3208 estimate D2E/DX2 ! ! R21 R(21,22) 1.4559 estimate D2E/DX2 ! ! R22 R(22,23) 0.975 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1068 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7933 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.7085 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7699 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.294 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1014 estimate D2E/DX2 ! ! A7 A(2,5,6) 115.5606 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7429 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.5205 estimate D2E/DX2 ! ! A10 A(6,5,15) 109.9436 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.3132 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.7684 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.339 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.9437 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.9511 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3581 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.6771 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.9251 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.7518 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.9135 estimate D2E/DX2 ! ! A21 A(6,9,21) 104.5914 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.2997 estimate D2E/DX2 ! ! A23 A(10,9,21) 108.1799 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.914 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2708 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7758 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.2227 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6561 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.3013 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.5487 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.8031 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2072 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.6159 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3485 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3543 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.4315 estimate D2E/DX2 ! ! A37 A(5,19,20) 114.6146 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.9634 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.5078 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 60.831 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -172.4562 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -60.4715 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -58.7593 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 67.9536 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.9383 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -178.1754 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -51.4626 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.5221 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -175.0587 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 70.6586 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -52.6298 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 57.3247 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -56.958 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 179.7536 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -52.575 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -166.8576 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 69.8539 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.2569 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.8353 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.284 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.4501 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.4577 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -175.009 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.9641 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.0563 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.495 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 44.4203 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -81.7377 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 162.8013 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -37.4004 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -160.9264 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 78.9208 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 84.8601 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -38.6659 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -158.8187 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -160.698 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 75.776 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -44.3768 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 67.5846 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -52.7362 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -172.8912 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -56.1955 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -176.5164 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 63.3286 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -176.0291 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 63.6501 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -56.5049 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -172.5389 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -54.4492 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 66.6424 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 109.4835 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 0.459923 -1.898832 0.271630 2 6 0 1.217282 -1.350246 0.831676 3 1 0 0.909147 -1.320740 1.881599 4 1 0 2.168888 -1.888091 0.758566 5 6 0 1.379573 0.074320 0.314180 6 6 0 0.120541 0.961313 0.400646 7 1 0 0.359258 1.915787 -0.083856 8 1 0 -0.061032 1.188939 1.460011 9 6 0 -1.193980 0.447169 -0.204360 10 1 0 -1.004618 -0.105900 -1.131704 11 6 0 -2.186988 1.579963 -0.456347 12 1 0 -1.818545 2.238134 -1.252370 13 1 0 -2.335061 2.176705 0.451832 14 1 0 -3.153363 1.173386 -0.766798 15 6 0 2.564639 0.784693 0.971708 16 1 0 2.380142 0.897967 2.045350 17 1 0 2.718332 1.780235 0.541306 18 1 0 3.483614 0.204643 0.839147 19 8 0 1.804454 0.039715 -1.127967 20 8 0 1.142800 -0.824781 -1.875798 21 8 0 -1.707568 -0.479804 0.776088 22 8 0 -2.865526 -1.147737 0.199212 23 1 0 -2.506369 -2.044651 0.067990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090042 0.000000 3 H 1.768613 1.094603 0.000000 4 H 1.777015 1.095526 1.780460 0.000000 5 C 2.177360 1.524313 2.150417 2.161378 0.000000 6 C 2.883098 2.594597 2.832470 3.527455 1.542529 7 H 3.832469 3.498768 3.826290 4.295803 2.142540 8 H 3.349324 2.911418 2.723504 3.864283 2.151894 9 C 2.909585 3.180921 3.449619 4.205894 2.651617 10 H 2.707182 3.215602 3.770720 4.101276 2.794177 11 C 4.431490 4.672706 4.844184 5.698865 3.947281 12 H 4.962709 5.141592 5.470617 6.080232 4.167029 13 H 4.945140 5.020240 4.980084 6.074719 4.270536 14 H 4.855172 5.293994 5.453316 6.326589 4.787898 15 C 3.481558 2.528427 2.828675 2.710318 1.530148 16 H 3.828238 2.807082 2.667077 3.076128 2.162518 17 H 4.325352 3.483874 3.832177 3.715603 2.180369 18 H 3.726847 2.748453 3.168814 2.472758 2.172456 19 O 2.743100 2.473250 3.421973 2.721811 1.503832 20 O 2.496268 2.758999 3.797183 3.020490 2.379170 21 O 2.639344 3.052132 2.962520 4.124378 3.170308 22 O 3.409985 4.136465 4.136244 5.119211 4.418994 23 H 2.976847 3.864064 3.934333 4.728576 4.432967 6 7 8 9 10 6 C 0.000000 7 H 1.096699 0.000000 8 H 1.098652 1.757406 0.000000 9 C 1.535689 2.141006 2.145676 0.000000 10 H 2.180143 2.654310 3.046957 1.096225 0.000000 11 C 2.538081 2.595168 2.888774 1.527346 2.167081 12 H 2.850051 2.492420 3.398040 2.167017 2.484257 13 H 2.740398 2.759419 2.676437 2.173465 3.080252 14 H 3.482291 3.654596 3.810700 2.164003 2.527219 15 C 2.516132 2.693937 2.701111 3.952755 4.237581 16 H 2.795507 3.107000 2.527176 4.247206 4.749529 17 H 2.727441 2.444265 2.986388 4.199913 4.496312 18 H 3.474923 3.679884 3.730794 4.798709 4.911712 19 O 2.453887 2.588128 3.390927 3.163807 2.812846 20 O 3.068769 3.366854 4.078223 3.141990 2.383667 21 O 2.357914 3.278739 2.442035 1.443721 2.067272 22 O 3.661320 4.456965 3.861976 2.345349 2.513909 23 H 4.005888 4.890802 4.286432 2.829436 2.730069 11 12 13 14 15 11 C 0.000000 12 H 1.096628 0.000000 13 H 1.096730 1.781816 0.000000 14 H 1.093419 1.775164 1.778012 0.000000 15 C 5.024913 5.125555 5.120061 5.989076 0.000000 16 H 5.251884 5.504542 5.138834 6.213188 1.095252 17 H 5.009749 4.900020 5.069712 6.046173 1.095432 18 H 5.977084 6.051646 6.155974 6.896882 1.094781 19 O 4.330710 4.239651 4.919154 5.098588 2.354041 20 O 4.345702 4.305772 5.149980 4.866166 3.566556 21 O 2.447729 3.393250 2.748805 2.684000 4.459705 22 O 2.886264 3.829802 3.375963 2.530541 5.815301 23 H 3.676243 4.534170 4.242231 3.386921 5.876820 16 17 18 19 20 16 H 0.000000 17 H 1.776209 0.000000 18 H 1.775746 1.776754 0.000000 19 O 3.337357 2.578964 2.591586 0.000000 20 O 4.458058 3.887261 3.729618 1.320754 0.000000 21 O 4.496516 4.975087 5.236489 4.028601 3.908466 22 O 5.925383 6.314231 6.523038 4.998016 4.525113 23 H 6.037130 6.492402 6.444680 4.935392 4.310781 21 22 23 21 O 0.000000 22 O 1.455949 0.000000 23 H 1.894263 0.975022 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.459923 -1.898832 -0.271630 2 6 0 -1.217282 -1.350246 -0.831676 3 1 0 -0.909147 -1.320740 -1.881599 4 1 0 -2.168888 -1.888091 -0.758566 5 6 0 -1.379573 0.074320 -0.314180 6 6 0 -0.120541 0.961313 -0.400646 7 1 0 -0.359258 1.915787 0.083856 8 1 0 0.061032 1.188939 -1.460011 9 6 0 1.193980 0.447169 0.204360 10 1 0 1.004618 -0.105900 1.131704 11 6 0 2.186988 1.579963 0.456347 12 1 0 1.818545 2.238134 1.252370 13 1 0 2.335061 2.176705 -0.451832 14 1 0 3.153363 1.173386 0.766798 15 6 0 -2.564639 0.784693 -0.971708 16 1 0 -2.380142 0.897967 -2.045350 17 1 0 -2.718332 1.780235 -0.541306 18 1 0 -3.483614 0.204643 -0.839147 19 8 0 -1.804454 0.039715 1.127967 20 8 0 -1.142800 -0.824781 1.875798 21 8 0 1.707568 -0.479804 -0.776088 22 8 0 2.865526 -1.147737 -0.199212 23 1 0 2.506369 -2.044651 -0.067990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8801715 0.8021809 0.7825385 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 599.4939018107 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 = 599.4784072994 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-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) = -537.181986588 A.U. after 20 cycles NFock= 20 Conv=0.25D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** 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 -- -19.36820 -19.32250 -19.31478 -19.31288 -10.37368 Alpha occ. eigenvalues -- -10.34909 -10.30699 -10.29591 -10.28816 -10.27905 Alpha occ. eigenvalues -- -1.28824 -1.22145 -1.02252 -0.99247 -0.89217 Alpha occ. eigenvalues -- -0.85952 -0.80565 -0.79891 -0.70002 -0.67521 Alpha occ. eigenvalues -- -0.62018 -0.60529 -0.60059 -0.58073 -0.57020 Alpha occ. eigenvalues -- -0.54863 -0.52636 -0.50952 -0.50007 -0.49414 Alpha occ. eigenvalues -- -0.48551 -0.47849 -0.47540 -0.46761 -0.44906 Alpha occ. eigenvalues -- -0.43906 -0.41820 -0.39214 -0.36921 -0.36594 Alpha occ. eigenvalues -- -0.35307 Alpha virt. eigenvalues -- 0.02784 0.03328 0.03598 0.04263 0.04887 Alpha virt. eigenvalues -- 0.05221 0.05651 0.06088 0.06886 0.07168 Alpha virt. eigenvalues -- 0.07740 0.08135 0.08886 0.09411 0.09834 Alpha virt. eigenvalues -- 0.10722 0.10911 0.11385 0.11880 0.12104 Alpha virt. eigenvalues -- 0.12767 0.12833 0.13193 0.13746 0.14306 Alpha virt. eigenvalues -- 0.14456 0.14607 0.14904 0.15148 0.16404 Alpha virt. eigenvalues -- 0.16514 0.16954 0.17178 0.17961 0.18619 Alpha virt. eigenvalues -- 0.18639 0.19278 0.20067 0.20212 0.20634 Alpha virt. eigenvalues -- 0.21312 0.21435 0.21994 0.22345 0.22615 Alpha virt. eigenvalues -- 0.22984 0.23832 0.24585 0.24841 0.25077 Alpha virt. eigenvalues -- 0.25722 0.26071 0.26536 0.27218 0.27709 Alpha virt. eigenvalues -- 0.27828 0.28444 0.28522 0.28670 0.29117 Alpha virt. eigenvalues -- 0.29860 0.30418 0.31308 0.31747 0.32001 Alpha virt. eigenvalues -- 0.32633 0.32913 0.33500 0.33911 0.34737 Alpha virt. eigenvalues -- 0.34774 0.35221 0.35807 0.36090 0.36207 Alpha virt. eigenvalues -- 0.37279 0.37499 0.37747 0.38181 0.38512 Alpha virt. eigenvalues -- 0.38969 0.39596 0.39919 0.40034 0.40484 Alpha virt. eigenvalues -- 0.40917 0.41633 0.41647 0.42061 0.42265 Alpha virt. eigenvalues -- 0.42717 0.43012 0.43663 0.44252 0.44473 Alpha virt. eigenvalues -- 0.45176 0.45282 0.45932 0.45978 0.46315 Alpha virt. eigenvalues -- 0.46990 0.47455 0.48144 0.48333 0.48664 Alpha virt. eigenvalues -- 0.49259 0.49376 0.50218 0.50596 0.50937 Alpha virt. eigenvalues -- 0.51263 0.51758 0.52748 0.52978 0.53647 Alpha virt. eigenvalues -- 0.54473 0.54761 0.55228 0.55640 0.56547 Alpha virt. eigenvalues -- 0.56846 0.57059 0.57787 0.57995 0.58985 Alpha virt. eigenvalues -- 0.59184 0.60003 0.60548 0.60947 0.61049 Alpha virt. eigenvalues -- 0.61644 0.62132 0.62940 0.63661 0.64201 Alpha virt. eigenvalues -- 0.65242 0.65330 0.66238 0.66718 0.67403 Alpha virt. eigenvalues -- 0.68283 0.68699 0.69358 0.70526 0.70696 Alpha virt. eigenvalues -- 0.72375 0.72598 0.72972 0.74056 0.74351 Alpha virt. eigenvalues -- 0.74560 0.75151 0.76415 0.76511 0.77147 Alpha virt. eigenvalues -- 0.77713 0.78299 0.79231 0.79668 0.80276 Alpha virt. eigenvalues -- 0.80874 0.81348 0.81960 0.82541 0.83526 Alpha virt. eigenvalues -- 0.84014 0.84406 0.85003 0.85238 0.86258 Alpha virt. eigenvalues -- 0.86575 0.86998 0.87277 0.87935 0.88205 Alpha virt. eigenvalues -- 0.89510 0.90007 0.90477 0.90693 0.91017 Alpha virt. eigenvalues -- 0.91454 0.92297 0.92832 0.93495 0.93715 Alpha virt. eigenvalues -- 0.94200 0.94336 0.95029 0.95636 0.95880 Alpha virt. eigenvalues -- 0.96590 0.97594 0.98260 0.98896 0.99119 Alpha virt. eigenvalues -- 1.00069 1.00338 1.00988 1.01213 1.02199 Alpha virt. eigenvalues -- 1.02312 1.03306 1.03599 1.03974 1.05317 Alpha virt. eigenvalues -- 1.06023 1.06580 1.06808 1.07369 1.07570 Alpha virt. eigenvalues -- 1.08242 1.08403 1.09092 1.09624 1.10336 Alpha virt. eigenvalues -- 1.11769 1.12212 1.12417 1.12773 1.13729 Alpha virt. eigenvalues -- 1.13826 1.14597 1.15189 1.16224 1.17366 Alpha virt. eigenvalues -- 1.17663 1.18088 1.19178 1.19442 1.19733 Alpha virt. eigenvalues -- 1.20500 1.21353 1.22180 1.22349 1.23659 Alpha virt. eigenvalues -- 1.24440 1.25013 1.25355 1.26202 1.26772 Alpha virt. eigenvalues -- 1.27225 1.28378 1.29048 1.29382 1.30264 Alpha virt. eigenvalues -- 1.32024 1.32092 1.32975 1.33482 1.34851 Alpha virt. eigenvalues -- 1.35117 1.35215 1.36667 1.37568 1.37760 Alpha virt. eigenvalues -- 1.38645 1.39154 1.39554 1.40799 1.41318 Alpha virt. eigenvalues -- 1.41691 1.42797 1.43554 1.43865 1.44483 Alpha virt. eigenvalues -- 1.45939 1.46761 1.47699 1.47889 1.48347 Alpha virt. eigenvalues -- 1.49324 1.49611 1.50221 1.51156 1.52197 Alpha virt. eigenvalues -- 1.52536 1.53353 1.53824 1.54791 1.54932 Alpha virt. eigenvalues -- 1.55834 1.56294 1.57035 1.57500 1.58005 Alpha virt. eigenvalues -- 1.58713 1.59124 1.60146 1.60186 1.61157 Alpha virt. eigenvalues -- 1.61424 1.61998 1.62613 1.63151 1.63868 Alpha virt. eigenvalues -- 1.64533 1.65573 1.65920 1.66728 1.67334 Alpha virt. eigenvalues -- 1.68251 1.68422 1.69798 1.70513 1.71025 Alpha virt. eigenvalues -- 1.71542 1.72766 1.73681 1.73852 1.74557 Alpha virt. eigenvalues -- 1.75599 1.75913 1.76373 1.76809 1.77551 Alpha virt. eigenvalues -- 1.77890 1.78787 1.79989 1.80296 1.81154 Alpha virt. eigenvalues -- 1.82401 1.82728 1.83218 1.84234 1.84985 Alpha virt. eigenvalues -- 1.86079 1.86744 1.87102 1.87995 1.88021 Alpha virt. eigenvalues -- 1.88758 1.90550 1.91294 1.92201 1.94013 Alpha virt. eigenvalues -- 1.95099 1.95472 1.96237 1.97187 1.97739 Alpha virt. eigenvalues -- 1.99402 1.99985 2.00749 2.01215 2.01906 Alpha virt. eigenvalues -- 2.02396 2.03946 2.04923 2.05107 2.05313 Alpha virt. eigenvalues -- 2.06413 2.08077 2.09233 2.09486 2.10745 Alpha virt. eigenvalues -- 2.11535 2.11724 2.12229 2.13320 2.14748 Alpha virt. eigenvalues -- 2.15238 2.15823 2.17309 2.17929 2.19499 Alpha virt. eigenvalues -- 2.19833 2.21584 2.21713 2.22971 2.23144 Alpha virt. eigenvalues -- 2.24261 2.26000 2.26380 2.27476 2.28232 Alpha virt. eigenvalues -- 2.29456 2.30054 2.31334 2.32284 2.33305 Alpha virt. eigenvalues -- 2.34771 2.35615 2.36110 2.37410 2.38096 Alpha virt. eigenvalues -- 2.40172 2.40931 2.41750 2.42732 2.43685 Alpha virt. eigenvalues -- 2.44716 2.45845 2.46842 2.47725 2.49629 Alpha virt. eigenvalues -- 2.51485 2.52446 2.54410 2.54944 2.56284 Alpha virt. eigenvalues -- 2.58806 2.59332 2.60806 2.62017 2.63141 Alpha virt. eigenvalues -- 2.64009 2.65183 2.67135 2.67997 2.68761 Alpha virt. eigenvalues -- 2.70702 2.72198 2.73369 2.73927 2.75879 Alpha virt. eigenvalues -- 2.77871 2.78232 2.80701 2.82375 2.85340 Alpha virt. eigenvalues -- 2.87164 2.89733 2.91158 2.94126 2.95094 Alpha virt. eigenvalues -- 2.96590 2.96886 3.00943 3.01526 3.03528 Alpha virt. eigenvalues -- 3.05146 3.07635 3.11290 3.11687 3.12888 Alpha virt. eigenvalues -- 3.14534 3.17868 3.19263 3.21313 3.24565 Alpha virt. eigenvalues -- 3.25488 3.26474 3.28547 3.28922 3.31646 Alpha virt. eigenvalues -- 3.32712 3.33554 3.34824 3.35401 3.36489 Alpha virt. eigenvalues -- 3.37830 3.39573 3.41341 3.42488 3.42642 Alpha virt. eigenvalues -- 3.43881 3.45568 3.46961 3.47411 3.48644 Alpha virt. eigenvalues -- 3.49546 3.50816 3.51487 3.53433 3.53677 Alpha virt. eigenvalues -- 3.55367 3.56887 3.57205 3.57933 3.58641 Alpha virt. eigenvalues -- 3.59526 3.61129 3.61422 3.61598 3.63837 Alpha virt. eigenvalues -- 3.64436 3.65496 3.66146 3.67504 3.67994 Alpha virt. eigenvalues -- 3.69150 3.70411 3.71018 3.72288 3.73292 Alpha virt. eigenvalues -- 3.74598 3.75332 3.76648 3.77000 3.78033 Alpha virt. eigenvalues -- 3.79123 3.80112 3.81872 3.82944 3.84095 Alpha virt. eigenvalues -- 3.84400 3.86164 3.87904 3.88828 3.89843 Alpha virt. eigenvalues -- 3.91336 3.91636 3.92749 3.93306 3.95293 Alpha virt. eigenvalues -- 3.97099 3.97944 3.99263 4.00143 4.01790 Alpha virt. eigenvalues -- 4.02384 4.02547 4.04201 4.05524 4.06372 Alpha virt. eigenvalues -- 4.07574 4.08670 4.10033 4.10932 4.12567 Alpha virt. eigenvalues -- 4.14069 4.14896 4.16065 4.16228 4.17489 Alpha virt. eigenvalues -- 4.18390 4.19720 4.21155 4.21588 4.22720 Alpha virt. eigenvalues -- 4.24937 4.25694 4.27385 4.28742 4.29294 Alpha virt. eigenvalues -- 4.30924 4.32988 4.33813 4.34651 4.35764 Alpha virt. eigenvalues -- 4.37388 4.39380 4.41571 4.41654 4.42626 Alpha virt. eigenvalues -- 4.44653 4.46952 4.47256 4.48505 4.51611 Alpha virt. eigenvalues -- 4.52053 4.52796 4.55059 4.55365 4.57160 Alpha virt. eigenvalues -- 4.57890 4.58524 4.60477 4.61633 4.62444 Alpha virt. eigenvalues -- 4.63306 4.63972 4.65408 4.65788 4.67700 Alpha virt. eigenvalues -- 4.69887 4.71073 4.72355 4.73571 4.73674 Alpha virt. eigenvalues -- 4.75938 4.78425 4.79428 4.79900 4.80249 Alpha virt. eigenvalues -- 4.81709 4.85023 4.85402 4.86706 4.89806 Alpha virt. eigenvalues -- 4.90966 4.93174 4.95267 4.95627 4.97562 Alpha virt. eigenvalues -- 4.99988 5.00619 5.02277 5.03114 5.03963 Alpha virt. eigenvalues -- 5.05188 5.05580 5.07516 5.08306 5.09874 Alpha virt. eigenvalues -- 5.10668 5.12662 5.13117 5.14053 5.14796 Alpha virt. eigenvalues -- 5.18092 5.19769 5.20427 5.21625 5.22093 Alpha virt. eigenvalues -- 5.22380 5.24390 5.25512 5.27679 5.28299 Alpha virt. eigenvalues -- 5.29701 5.30563 5.32490 5.34490 5.35378 Alpha virt. eigenvalues -- 5.39121 5.40977 5.41792 5.44808 5.47096 Alpha virt. eigenvalues -- 5.49293 5.49752 5.51484 5.53489 5.55150 Alpha virt. eigenvalues -- 5.55965 5.58361 5.62016 5.63302 5.66648 Alpha virt. eigenvalues -- 5.69674 5.74280 5.77290 5.77889 5.81309 Alpha virt. eigenvalues -- 5.82903 5.83681 5.87895 5.88191 5.88534 Alpha virt. eigenvalues -- 5.92551 5.92783 5.95645 5.95988 5.98120 Alpha virt. eigenvalues -- 6.02966 6.04429 6.05906 6.07605 6.10702 Alpha virt. eigenvalues -- 6.13717 6.15002 6.26770 6.30122 6.31707 Alpha virt. eigenvalues -- 6.35046 6.35520 6.39157 6.42679 6.45304 Alpha virt. eigenvalues -- 6.47294 6.50549 6.52316 6.53285 6.56744 Alpha virt. eigenvalues -- 6.57255 6.60024 6.62592 6.63693 6.65763 Alpha virt. eigenvalues -- 6.66602 6.69084 6.70439 6.73203 6.74017 Alpha virt. eigenvalues -- 6.76394 6.79545 6.81066 6.83774 6.87104 Alpha virt. eigenvalues -- 6.87992 6.90412 6.92705 6.94280 6.97656 Alpha virt. eigenvalues -- 7.01973 7.02644 7.05723 7.08149 7.11166 Alpha virt. eigenvalues -- 7.14876 7.17556 7.19637 7.22571 7.25080 Alpha virt. eigenvalues -- 7.29836 7.34619 7.41654 7.47085 7.48960 Alpha virt. eigenvalues -- 7.58357 7.69971 7.80644 7.81607 7.94808 Alpha virt. eigenvalues -- 8.16170 8.33962 8.39409 13.77407 14.85722 Alpha virt. eigenvalues -- 15.54313 15.67749 17.34530 17.43553 17.92804 Alpha virt. eigenvalues -- 18.07114 18.36595 19.52493 Beta occ. eigenvalues -- -19.35916 -19.31477 -19.31288 -19.30571 -10.37400 Beta occ. eigenvalues -- -10.34904 -10.30673 -10.29590 -10.28806 -10.27903 Beta occ. eigenvalues -- -1.25917 -1.22143 -1.02207 -0.97039 -0.87738 Beta occ. eigenvalues -- -0.85348 -0.80477 -0.79824 -0.69862 -0.66701 Beta occ. eigenvalues -- -0.61819 -0.59714 -0.58977 -0.56886 -0.56066 Beta occ. eigenvalues -- -0.52830 -0.51459 -0.50103 -0.49606 -0.49257 Beta occ. eigenvalues -- -0.48267 -0.47543 -0.46835 -0.46037 -0.44720 Beta occ. eigenvalues -- -0.42775 -0.41627 -0.39143 -0.36108 -0.34423 Beta virt. eigenvalues -- -0.03291 0.02783 0.03347 0.03605 0.04263 Beta virt. eigenvalues -- 0.04889 0.05232 0.05673 0.06127 0.06884 Beta virt. eigenvalues -- 0.07175 0.07756 0.08145 0.08900 0.09431 Beta virt. eigenvalues -- 0.09839 0.10770 0.10935 0.11423 0.11916 Beta virt. eigenvalues -- 0.12196 0.12764 0.12868 0.13208 0.13800 Beta virt. eigenvalues -- 0.14350 0.14524 0.14658 0.14911 0.15291 Beta virt. eigenvalues -- 0.16412 0.16566 0.17015 0.17384 0.18005 Beta virt. eigenvalues -- 0.18721 0.18869 0.19289 0.20113 0.20240 Beta virt. eigenvalues -- 0.20645 0.21386 0.21509 0.22109 0.22480 Beta virt. eigenvalues -- 0.22941 0.23125 0.23862 0.24619 0.24996 Beta virt. eigenvalues -- 0.25087 0.25776 0.26172 0.26626 0.27397 Beta virt. eigenvalues -- 0.27836 0.27935 0.28462 0.28569 0.28759 Beta virt. eigenvalues -- 0.29210 0.29974 0.30435 0.31370 0.31884 Beta virt. eigenvalues -- 0.32039 0.32655 0.32948 0.33560 0.33982 Beta virt. eigenvalues -- 0.34742 0.34801 0.35259 0.35855 0.36107 Beta virt. eigenvalues -- 0.36231 0.37293 0.37568 0.37751 0.38189 Beta virt. eigenvalues -- 0.38537 0.38981 0.39625 0.39948 0.40038 Beta virt. eigenvalues -- 0.40484 0.40940 0.41642 0.41702 0.42109 Beta virt. eigenvalues -- 0.42329 0.42734 0.43036 0.43677 0.44318 Beta virt. eigenvalues -- 0.44478 0.45197 0.45315 0.45924 0.45982 Beta virt. eigenvalues -- 0.46391 0.47018 0.47484 0.48191 0.48348 Beta virt. eigenvalues -- 0.48686 0.49273 0.49398 0.50255 0.50642 Beta virt. eigenvalues -- 0.50963 0.51313 0.51776 0.52781 0.52989 Beta virt. eigenvalues -- 0.53657 0.54550 0.54798 0.55247 0.55653 Beta virt. eigenvalues -- 0.56562 0.56848 0.57103 0.57823 0.58014 Beta virt. eigenvalues -- 0.59002 0.59196 0.60012 0.60613 0.60972 Beta virt. eigenvalues -- 0.61069 0.61693 0.62156 0.62996 0.63709 Beta virt. eigenvalues -- 0.64206 0.65268 0.65540 0.66277 0.66749 Beta virt. eigenvalues -- 0.67468 0.68319 0.68725 0.69422 0.70546 Beta virt. eigenvalues -- 0.70755 0.72399 0.72635 0.72997 0.74123 Beta virt. eigenvalues -- 0.74375 0.74632 0.75192 0.76451 0.76540 Beta virt. eigenvalues -- 0.77193 0.77770 0.78352 0.79346 0.79769 Beta virt. eigenvalues -- 0.80322 0.81004 0.81460 0.82023 0.82585 Beta virt. eigenvalues -- 0.83559 0.84049 0.84496 0.85176 0.85278 Beta virt. eigenvalues -- 0.86341 0.86633 0.87145 0.87426 0.87987 Beta virt. eigenvalues -- 0.88311 0.89597 0.90044 0.90521 0.90758 Beta virt. eigenvalues -- 0.91067 0.91536 0.92354 0.92939 0.93578 Beta virt. eigenvalues -- 0.93879 0.94233 0.94371 0.95057 0.95748 Beta virt. eigenvalues -- 0.96009 0.96677 0.97623 0.98364 0.98915 Beta virt. eigenvalues -- 0.99218 1.00096 1.00401 1.01025 1.01253 Beta virt. eigenvalues -- 1.02289 1.02430 1.03339 1.03648 1.04053 Beta virt. eigenvalues -- 1.05442 1.06101 1.06616 1.06860 1.07410 Beta virt. eigenvalues -- 1.07636 1.08298 1.08485 1.09120 1.09711 Beta virt. eigenvalues -- 1.10439 1.11804 1.12242 1.12541 1.12793 Beta virt. eigenvalues -- 1.13815 1.13903 1.14634 1.15212 1.16319 Beta virt. eigenvalues -- 1.17397 1.17685 1.18150 1.19275 1.19502 Beta virt. eigenvalues -- 1.19806 1.20537 1.21417 1.22263 1.22388 Beta virt. eigenvalues -- 1.23673 1.24502 1.25070 1.25473 1.26234 Beta virt. eigenvalues -- 1.26804 1.27275 1.28403 1.29114 1.29413 Beta virt. eigenvalues -- 1.30340 1.32052 1.32135 1.33018 1.33533 Beta virt. eigenvalues -- 1.34890 1.35147 1.35252 1.36750 1.37603 Beta virt. eigenvalues -- 1.37798 1.38716 1.39191 1.39848 1.40841 Beta virt. eigenvalues -- 1.41384 1.41838 1.42885 1.43620 1.43942 Beta virt. eigenvalues -- 1.44558 1.46047 1.46889 1.47727 1.47976 Beta virt. eigenvalues -- 1.48382 1.49505 1.49666 1.50315 1.51178 Beta virt. eigenvalues -- 1.52237 1.52565 1.53397 1.53908 1.54876 Beta virt. eigenvalues -- 1.55005 1.55893 1.56318 1.57118 1.57556 Beta virt. eigenvalues -- 1.58199 1.58736 1.59140 1.60176 1.60227 Beta virt. eigenvalues -- 1.61287 1.61474 1.62051 1.62666 1.63198 Beta virt. eigenvalues -- 1.63935 1.64609 1.65619 1.65937 1.66804 Beta virt. eigenvalues -- 1.67378 1.68347 1.68518 1.69857 1.70553 Beta virt. eigenvalues -- 1.71093 1.71595 1.72880 1.73715 1.73868 Beta virt. eigenvalues -- 1.74701 1.75697 1.75948 1.76501 1.76875 Beta virt. eigenvalues -- 1.77621 1.77970 1.78984 1.80094 1.80358 Beta virt. eigenvalues -- 1.81205 1.82462 1.82798 1.83255 1.84290 Beta virt. eigenvalues -- 1.85042 1.86193 1.86799 1.87263 1.88055 Beta virt. eigenvalues -- 1.88079 1.88805 1.90740 1.91347 1.92251 Beta virt. eigenvalues -- 1.94085 1.95143 1.95545 1.96409 1.97247 Beta virt. eigenvalues -- 1.97791 1.99595 2.00175 2.00830 2.01439 Beta virt. eigenvalues -- 2.02039 2.02560 2.04097 2.05060 2.05246 Beta virt. eigenvalues -- 2.05537 2.06605 2.08156 2.09322 2.09704 Beta virt. eigenvalues -- 2.11022 2.11647 2.11911 2.12371 2.13466 Beta virt. eigenvalues -- 2.14780 2.15519 2.16245 2.17441 2.18674 Beta virt. eigenvalues -- 2.19604 2.20114 2.21699 2.22014 2.23129 Beta virt. eigenvalues -- 2.23430 2.24447 2.26322 2.26846 2.27674 Beta virt. eigenvalues -- 2.28544 2.29666 2.30536 2.31631 2.32607 Beta virt. eigenvalues -- 2.33490 2.34926 2.35913 2.36361 2.37685 Beta virt. eigenvalues -- 2.38297 2.40432 2.41215 2.41881 2.42920 Beta virt. eigenvalues -- 2.43905 2.45039 2.46089 2.47324 2.47967 Beta virt. eigenvalues -- 2.49821 2.51716 2.52704 2.54604 2.55187 Beta virt. eigenvalues -- 2.56494 2.59225 2.59613 2.60933 2.62346 Beta virt. eigenvalues -- 2.63530 2.64413 2.65416 2.67356 2.68111 Beta virt. eigenvalues -- 2.69164 2.70943 2.72340 2.73482 2.73990 Beta virt. eigenvalues -- 2.76181 2.78140 2.78566 2.80745 2.82716 Beta virt. eigenvalues -- 2.85430 2.87379 2.89961 2.91380 2.94448 Beta virt. eigenvalues -- 2.95326 2.96882 2.97178 3.01069 3.01669 Beta virt. eigenvalues -- 3.03766 3.05251 3.07791 3.11646 3.11916 Beta virt. eigenvalues -- 3.13039 3.14714 3.18018 3.19463 3.21534 Beta virt. eigenvalues -- 3.24891 3.25570 3.26809 3.28575 3.29292 Beta virt. eigenvalues -- 3.31789 3.32832 3.33707 3.35126 3.35706 Beta virt. eigenvalues -- 3.36922 3.37997 3.39665 3.41419 3.42552 Beta virt. eigenvalues -- 3.42801 3.44106 3.45739 3.47119 3.47459 Beta virt. eigenvalues -- 3.48682 3.49580 3.50884 3.51548 3.53557 Beta virt. eigenvalues -- 3.53723 3.55436 3.56998 3.57304 3.57981 Beta virt. eigenvalues -- 3.58707 3.59570 3.61187 3.61452 3.61659 Beta virt. eigenvalues -- 3.63911 3.64463 3.65589 3.66183 3.67568 Beta virt. eigenvalues -- 3.68146 3.69266 3.70443 3.71052 3.72332 Beta virt. eigenvalues -- 3.73336 3.74655 3.75369 3.76690 3.77078 Beta virt. eigenvalues -- 3.78083 3.79148 3.80149 3.81918 3.82998 Beta virt. eigenvalues -- 3.84151 3.84457 3.86215 3.87981 3.88865 Beta virt. eigenvalues -- 3.89918 3.91421 3.91680 3.92775 3.93385 Beta virt. eigenvalues -- 3.95346 3.97149 3.98022 3.99319 4.00250 Beta virt. eigenvalues -- 4.01819 4.02426 4.02588 4.04240 4.05558 Beta virt. eigenvalues -- 4.06404 4.07610 4.08836 4.10100 4.11056 Beta virt. eigenvalues -- 4.12630 4.14117 4.14999 4.16104 4.16314 Beta virt. eigenvalues -- 4.17546 4.18450 4.19752 4.21213 4.21681 Beta virt. eigenvalues -- 4.22815 4.24997 4.25808 4.27426 4.28823 Beta virt. eigenvalues -- 4.29383 4.30952 4.33077 4.33902 4.34929 Beta virt. eigenvalues -- 4.35823 4.37477 4.39478 4.41616 4.41829 Beta virt. eigenvalues -- 4.42956 4.44739 4.47012 4.47421 4.48656 Beta virt. eigenvalues -- 4.51676 4.52166 4.52950 4.55107 4.55443 Beta virt. eigenvalues -- 4.57194 4.58024 4.59036 4.60799 4.61772 Beta virt. eigenvalues -- 4.63207 4.63997 4.64435 4.65780 4.66027 Beta virt. eigenvalues -- 4.67828 4.69913 4.71537 4.72518 4.73688 Beta virt. eigenvalues -- 4.74481 4.76103 4.78709 4.79603 4.80106 Beta virt. eigenvalues -- 4.80502 4.81869 4.85224 4.85647 4.86784 Beta virt. eigenvalues -- 4.89917 4.91183 4.93540 4.95381 4.95798 Beta virt. eigenvalues -- 4.97654 5.00084 5.00726 5.02311 5.03158 Beta virt. eigenvalues -- 5.04060 5.05340 5.05764 5.07539 5.08444 Beta virt. eigenvalues -- 5.09926 5.10773 5.12821 5.13148 5.14096 Beta virt. eigenvalues -- 5.14997 5.18164 5.19842 5.20492 5.21660 Beta virt. eigenvalues -- 5.22152 5.22414 5.24438 5.25593 5.27762 Beta virt. eigenvalues -- 5.28363 5.29812 5.30606 5.32555 5.34591 Beta virt. eigenvalues -- 5.35429 5.39206 5.41028 5.41874 5.44847 Beta virt. eigenvalues -- 5.47119 5.49340 5.49786 5.51505 5.53531 Beta virt. eigenvalues -- 5.55170 5.56128 5.58388 5.62079 5.63359 Beta virt. eigenvalues -- 5.66693 5.69731 5.74473 5.77931 5.78058 Beta virt. eigenvalues -- 5.81531 5.83198 5.83735 5.87988 5.88367 Beta virt. eigenvalues -- 5.88590 5.92793 5.92840 5.95837 5.96522 Beta virt. eigenvalues -- 5.98577 6.03768 6.04799 6.06383 6.08144 Beta virt. eigenvalues -- 6.11659 6.13802 6.15118 6.28049 6.31007 Beta virt. eigenvalues -- 6.34393 6.35403 6.37710 6.39687 6.44753 Beta virt. eigenvalues -- 6.45700 6.47802 6.50752 6.54087 6.55078 Beta virt. eigenvalues -- 6.57221 6.57570 6.60302 6.63017 6.64680 Beta virt. eigenvalues -- 6.67238 6.68083 6.69551 6.71543 6.73731 Beta virt. eigenvalues -- 6.74886 6.77306 6.79633 6.81442 6.87920 Beta virt. eigenvalues -- 6.88545 6.90269 6.92469 6.94337 6.94459 Beta virt. eigenvalues -- 6.98087 7.02575 7.05468 7.06257 7.10135 Beta virt. eigenvalues -- 7.11278 7.17002 7.20281 7.20733 7.23763 Beta virt. eigenvalues -- 7.25292 7.31851 7.35588 7.42957 7.47566 Beta virt. eigenvalues -- 7.51805 7.58481 7.69997 7.80713 7.82648 Beta virt. eigenvalues -- 7.96087 8.16177 8.33969 8.40408 13.80130 Beta virt. eigenvalues -- 14.85769 15.54776 15.68642 17.34550 17.43573 Beta virt. eigenvalues -- 17.92826 18.07136 18.36608 19.52517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.462466 0.374123 -0.020373 -0.043267 -0.052628 -0.092491 2 C 0.374123 6.848767 0.306628 0.547418 -0.642271 -0.085645 3 H -0.020373 0.306628 0.372002 -0.005410 0.098428 -0.013717 4 H -0.043267 0.547418 -0.005410 0.487951 -0.194628 0.055482 5 C -0.052628 -0.642271 0.098428 -0.194628 7.486757 -0.822346 6 C -0.092491 -0.085645 -0.013717 0.055482 -0.822346 7.268884 7 H -0.002044 0.040020 0.005722 0.008222 -0.275560 0.529123 8 H -0.004372 0.036491 -0.011793 0.004811 0.015864 0.138533 9 C -0.009819 -0.028380 0.009573 -0.002481 0.130126 -0.319644 10 H -0.003235 -0.004885 -0.004340 0.000901 0.016415 -0.052331 11 C 0.010393 0.016545 0.000193 -0.000511 -0.028818 -0.005440 12 H 0.001083 0.000560 0.000195 -0.000516 0.016843 -0.020288 13 H -0.000059 0.003225 -0.000123 0.000118 -0.002297 -0.013435 14 H 0.001139 0.001242 -0.000231 0.000136 -0.005087 -0.007593 15 C 0.035033 -0.151029 -0.037309 -0.036073 -0.928449 0.010389 16 H 0.002989 -0.007191 -0.000667 -0.001637 -0.057969 0.006450 17 H 0.002858 0.007761 -0.003249 -0.006564 -0.106863 -0.055974 18 H -0.003305 -0.045153 0.000024 -0.009129 -0.048144 0.003279 19 O 0.004023 0.089062 -0.008228 -0.004917 -0.504448 0.233757 20 O -0.023782 -0.003219 -0.006333 0.015916 -0.125631 0.079634 21 O -0.013526 -0.025494 -0.003507 0.001283 0.004869 0.022581 22 O 0.003755 0.003125 -0.000650 -0.000012 0.006007 -0.026202 23 H 0.000800 -0.004352 0.000339 -0.000769 0.009672 0.002584 7 8 9 10 11 12 1 H -0.002044 -0.004372 -0.009819 -0.003235 0.010393 0.001083 2 C 0.040020 0.036491 -0.028380 -0.004885 0.016545 0.000560 3 H 0.005722 -0.011793 0.009573 -0.004340 0.000193 0.000195 4 H 0.008222 0.004811 -0.002481 0.000901 -0.000511 -0.000516 5 C -0.275560 0.015864 0.130126 0.016415 -0.028818 0.016843 6 C 0.529123 0.138533 -0.319644 -0.052331 -0.005440 -0.020288 7 H 0.629959 -0.048665 -0.060810 -0.007727 -0.002165 -0.009472 8 H -0.048665 0.572921 -0.024720 0.045034 -0.084517 -0.003994 9 C -0.060810 -0.024720 6.114910 0.306683 -0.503859 -0.029647 10 H -0.007727 0.045034 0.306683 0.672004 -0.261661 -0.011145 11 C -0.002165 -0.084517 -0.503859 -0.261661 6.780857 0.458119 12 H -0.009472 -0.003994 -0.029647 -0.011145 0.458119 0.369015 13 H -0.011421 -0.003023 -0.004592 -0.009374 0.396475 0.000941 14 H 0.005359 -0.009719 -0.073287 -0.050140 0.481038 -0.004008 15 C -0.141535 -0.024763 -0.027454 0.004055 -0.013395 -0.001250 16 H 0.000108 -0.016005 0.000643 -0.001287 0.001858 0.000053 17 H -0.040981 0.002720 0.006179 0.001148 -0.001886 0.000280 18 H -0.009907 -0.003291 0.002133 -0.000519 -0.000168 0.000106 19 O 0.035261 -0.000256 -0.001254 0.004052 -0.000570 -0.001536 20 O -0.002637 -0.003532 0.012454 -0.034544 -0.010665 -0.001601 21 O 0.005812 0.006037 -0.047432 -0.006292 0.002715 -0.000945 22 O -0.004488 -0.011143 -0.157237 0.054419 0.026550 0.004011 23 H 0.000255 -0.000671 0.000938 0.019737 -0.010996 -0.001294 13 14 15 16 17 18 1 H -0.000059 0.001139 0.035033 0.002989 0.002858 -0.003305 2 C 0.003225 0.001242 -0.151029 -0.007191 0.007761 -0.045153 3 H -0.000123 -0.000231 -0.037309 -0.000667 -0.003249 0.000024 4 H 0.000118 0.000136 -0.036073 -0.001637 -0.006564 -0.009129 5 C -0.002297 -0.005087 -0.928449 -0.057969 -0.106863 -0.048144 6 C -0.013435 -0.007593 0.010389 0.006450 -0.055974 0.003279 7 H -0.011421 0.005359 -0.141535 0.000108 -0.040981 -0.009907 8 H -0.003023 -0.009719 -0.024763 -0.016005 0.002720 -0.003291 9 C -0.004592 -0.073287 -0.027454 0.000643 0.006179 0.002133 10 H -0.009374 -0.050140 0.004055 -0.001287 0.001148 -0.000519 11 C 0.396475 0.481038 -0.013395 0.001858 -0.001886 -0.000168 12 H 0.000941 -0.004008 -0.001250 0.000053 0.000280 0.000106 13 H 0.400069 -0.012688 -0.000646 0.000049 0.000198 -0.000031 14 H -0.012688 0.399606 0.000850 0.000315 -0.000161 0.000014 15 C -0.000646 0.000850 7.410423 0.423418 0.516844 0.430575 16 H 0.000049 0.000315 0.423418 0.375788 -0.002491 -0.002490 17 H 0.000198 -0.000161 0.516844 -0.002491 0.423246 -0.007318 18 H -0.000031 0.000014 0.430575 -0.002490 -0.007318 0.403934 19 O -0.000377 0.000593 0.024536 -0.004588 0.039085 0.011429 20 O 0.000427 0.000633 0.020201 -0.000289 -0.004384 -0.000564 21 O -0.000864 -0.002866 -0.005831 -0.000446 0.000414 -0.000860 22 O 0.006854 -0.027093 0.000162 -0.000009 0.000142 -0.000132 23 H 0.000071 -0.000311 0.000492 0.000114 0.000086 -0.000024 19 20 21 22 23 1 H 0.004023 -0.023782 -0.013526 0.003755 0.000800 2 C 0.089062 -0.003219 -0.025494 0.003125 -0.004352 3 H -0.008228 -0.006333 -0.003507 -0.000650 0.000339 4 H -0.004917 0.015916 0.001283 -0.000012 -0.000769 5 C -0.504448 -0.125631 0.004869 0.006007 0.009672 6 C 0.233757 0.079634 0.022581 -0.026202 0.002584 7 H 0.035261 -0.002637 0.005812 -0.004488 0.000255 8 H -0.000256 -0.003532 0.006037 -0.011143 -0.000671 9 C -0.001254 0.012454 -0.047432 -0.157237 0.000938 10 H 0.004052 -0.034544 -0.006292 0.054419 0.019737 11 C -0.000570 -0.010665 0.002715 0.026550 -0.010996 12 H -0.001536 -0.001601 -0.000945 0.004011 -0.001294 13 H -0.000377 0.000427 -0.000864 0.006854 0.000071 14 H 0.000593 0.000633 -0.002866 -0.027093 -0.000311 15 C 0.024536 0.020201 -0.005831 0.000162 0.000492 16 H -0.004588 -0.000289 -0.000446 -0.000009 0.000114 17 H 0.039085 -0.004384 0.000414 0.000142 0.000086 18 H 0.011429 -0.000564 -0.000860 -0.000132 -0.000024 19 O 8.697025 -0.265822 -0.000706 0.000070 0.000317 20 O -0.265822 8.750318 -0.001262 0.001977 -0.001525 21 O -0.000706 -0.001262 8.696286 -0.133244 0.013800 22 O 0.000070 0.001977 -0.133244 8.406122 0.205772 23 H 0.000317 -0.001525 0.013800 0.205772 0.562659 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000618 -0.006208 0.000814 0.000557 -0.000065 0.007285 2 C -0.006208 -0.026645 0.008962 0.001050 0.015748 0.034257 3 H 0.000814 0.008962 -0.002514 -0.000641 -0.000681 -0.006273 4 H 0.000557 0.001050 -0.000641 -0.000415 0.000067 -0.001794 5 C -0.000065 0.015748 -0.000681 0.000067 -0.094110 0.108340 6 C 0.007285 0.034257 -0.006273 -0.001794 0.108340 -0.093780 7 H -0.000780 0.001152 0.000750 -0.000381 0.009774 -0.029172 8 H -0.000724 -0.009181 0.001321 0.000228 -0.027136 0.047444 9 C -0.001535 -0.002370 0.001852 0.000031 0.019502 -0.032648 10 H -0.001813 -0.003009 0.000844 -0.000272 -0.004366 -0.008337 11 C 0.000130 -0.000163 -0.000214 0.000180 -0.003199 0.005159 12 H 0.000005 -0.000111 -0.000006 0.000020 -0.001051 0.001090 13 H 0.000045 -0.000079 -0.000023 0.000000 -0.000266 0.001184 14 H 0.000168 0.000254 -0.000046 0.000022 0.001653 -0.000493 15 C 0.001810 -0.002717 -0.003811 0.000508 -0.040927 0.004790 16 H 0.000280 0.002765 -0.000466 -0.000528 0.007338 -0.008399 17 H -0.000051 -0.000595 0.000076 0.000185 -0.000350 0.004754 18 H 0.000527 -0.000714 -0.001217 0.000780 -0.018724 0.001675 19 O 0.000897 -0.011375 -0.000114 0.000523 -0.013067 -0.038809 20 O -0.004523 -0.007132 0.001414 -0.001313 0.040685 0.002004 21 O -0.000832 -0.000489 0.000487 -0.000179 0.000340 -0.001017 22 O 0.000205 0.000200 -0.000099 0.000011 0.000009 -0.000040 23 H -0.000084 -0.000016 0.000022 -0.000004 -0.000259 -0.000034 7 8 9 10 11 12 1 H -0.000780 -0.000724 -0.001535 -0.001813 0.000130 0.000005 2 C 0.001152 -0.009181 -0.002370 -0.003009 -0.000163 -0.000111 3 H 0.000750 0.001321 0.001852 0.000844 -0.000214 -0.000006 4 H -0.000381 0.000228 0.000031 -0.000272 0.000180 0.000020 5 C 0.009774 -0.027136 0.019502 -0.004366 -0.003199 -0.001051 6 C -0.029172 0.047444 -0.032648 -0.008337 0.005159 0.001090 7 H 0.018225 0.002144 0.005565 0.006218 -0.000743 -0.000318 8 H 0.002144 -0.025048 0.007363 -0.002550 -0.000149 -0.000189 9 C 0.005565 0.007363 0.005334 0.009302 -0.000750 0.000740 10 H 0.006218 -0.002550 0.009302 0.011300 -0.002629 -0.000651 11 C -0.000743 -0.000149 -0.000750 -0.002629 0.002640 -0.000620 12 H -0.000318 -0.000189 0.000740 -0.000651 -0.000620 0.000267 13 H -0.001024 -0.000489 -0.000326 -0.000773 0.000336 -0.000079 14 H -0.001168 0.001053 -0.002241 -0.000692 0.001371 0.000209 15 C -0.013737 0.003726 -0.007790 -0.002018 0.000646 0.000143 16 H -0.000672 0.002264 0.000536 0.000013 0.000085 0.000045 17 H 0.001326 -0.000900 -0.000026 -0.000025 -0.000075 -0.000021 18 H -0.001340 0.000215 -0.000846 -0.000159 0.000072 -0.000004 19 O 0.015980 0.000760 0.004799 0.010368 0.000492 -0.000018 20 O -0.009599 0.001571 -0.005748 -0.014819 0.000755 0.000379 21 O 0.000909 -0.000756 0.001658 0.000990 -0.000870 -0.000042 22 O -0.000053 0.000140 -0.001182 -0.000105 0.000293 0.000015 23 H 0.000112 -0.000105 0.000499 0.000256 -0.000288 -0.000021 13 14 15 16 17 18 1 H 0.000045 0.000168 0.001810 0.000280 -0.000051 0.000527 2 C -0.000079 0.000254 -0.002717 0.002765 -0.000595 -0.000714 3 H -0.000023 -0.000046 -0.003811 -0.000466 0.000076 -0.001217 4 H 0.000000 0.000022 0.000508 -0.000528 0.000185 0.000780 5 C -0.000266 0.001653 -0.040927 0.007338 -0.000350 -0.018724 6 C 0.001184 -0.000493 0.004790 -0.008399 0.004754 0.001675 7 H -0.001024 -0.001168 -0.013737 -0.000672 0.001326 -0.001340 8 H -0.000489 0.001053 0.003726 0.002264 -0.000900 0.000215 9 C -0.000326 -0.002241 -0.007790 0.000536 -0.000026 -0.000846 10 H -0.000773 -0.000692 -0.002018 0.000013 -0.000025 -0.000159 11 C 0.000336 0.001371 0.000646 0.000085 -0.000075 0.000072 12 H -0.000079 0.000209 0.000143 0.000045 -0.000021 -0.000004 13 H 0.000507 0.000832 0.000077 0.000033 0.000030 -0.000016 14 H 0.000832 -0.001016 0.000037 -0.000024 0.000024 0.000011 15 C 0.000077 0.000037 0.050377 -0.004279 -0.002893 0.014433 16 H 0.000033 -0.000024 -0.004279 -0.002132 0.002497 -0.000004 17 H 0.000030 0.000024 -0.002893 0.002497 -0.000575 -0.002787 18 H -0.000016 0.000011 0.014433 -0.000004 -0.002787 0.006012 19 O -0.000156 -0.000573 0.011188 0.000985 -0.001132 0.005055 20 O 0.000191 0.000516 -0.000012 0.000019 -0.000041 -0.000395 21 O -0.000176 -0.000167 -0.000708 -0.000019 0.000035 -0.000075 22 O 0.000003 0.000092 0.000036 -0.000003 0.000002 0.000001 23 H -0.000020 -0.000053 -0.000023 0.000011 -0.000010 -0.000006 19 20 21 22 23 1 H 0.000897 -0.004523 -0.000832 0.000205 -0.000084 2 C -0.011375 -0.007132 -0.000489 0.000200 -0.000016 3 H -0.000114 0.001414 0.000487 -0.000099 0.000022 4 H 0.000523 -0.001313 -0.000179 0.000011 -0.000004 5 C -0.013067 0.040685 0.000340 0.000009 -0.000259 6 C -0.038809 0.002004 -0.001017 -0.000040 -0.000034 7 H 0.015980 -0.009599 0.000909 -0.000053 0.000112 8 H 0.000760 0.001571 -0.000756 0.000140 -0.000105 9 C 0.004799 -0.005748 0.001658 -0.001182 0.000499 10 H 0.010368 -0.014819 0.000990 -0.000105 0.000256 11 C 0.000492 0.000755 -0.000870 0.000293 -0.000288 12 H -0.000018 0.000379 -0.000042 0.000015 -0.000021 13 H -0.000156 0.000191 -0.000176 0.000003 -0.000020 14 H -0.000573 0.000516 -0.000167 0.000092 -0.000053 15 C 0.011188 -0.000012 -0.000708 0.000036 -0.000023 16 H 0.000985 0.000019 -0.000019 -0.000003 0.000011 17 H -0.001132 -0.000041 0.000035 0.000002 -0.000010 18 H 0.005055 -0.000395 -0.000075 0.000001 -0.000006 19 O 0.478837 -0.166456 0.000623 -0.000093 0.000076 20 O -0.166456 0.862991 -0.000934 0.000107 0.000002 21 O 0.000623 -0.000934 0.000751 0.000383 0.000038 22 O -0.000093 0.000107 0.000383 -0.000039 -0.000037 23 H 0.000076 0.000002 0.000038 -0.000037 -0.000040 Mulliken charges and spin densities: 1 2 1 H 0.370238 -0.003277 2 C -1.277348 -0.006415 3 H 0.322825 0.000437 4 H 0.183679 -0.001364 5 C 2.010155 -0.000746 6 C -0.835590 -0.002815 7 H 0.357573 0.003166 8 H 0.428053 0.001000 9 C 0.706978 0.001720 10 H 0.323030 -0.002929 11 C -1.250091 0.002459 12 H 0.234490 -0.000219 13 H 0.250504 -0.000190 14 H 0.302260 -0.000229 15 C -1.509243 0.008856 16 H 0.283285 0.000345 17 H 0.228912 -0.000551 18 H 0.279540 0.002493 19 O -0.346508 0.298788 20 O -0.395770 0.699661 21 O -0.510521 -0.000048 22 O -0.358758 -0.000156 23 H 0.202305 0.000013 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.400607 -0.010619 5 C 2.010155 -0.000746 6 C -0.049964 0.001351 9 C 1.030009 -0.001208 11 C -0.462836 0.001821 15 C -0.717506 0.011144 19 O -0.346508 0.298788 20 O -0.395770 0.699661 21 O -0.510521 -0.000048 22 O -0.156452 -0.000143 Electronic spatial extent (au): = 1705.3749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9878 Y= 0.4997 Z= -1.6410 Tot= 1.9794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2014 YY= -55.4162 ZZ= -65.8643 XY= -1.5654 XZ= 7.4950 YZ= 0.5383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0408 YY= 6.7445 ZZ= -3.7037 XY= -1.5654 XZ= 7.4950 YZ= 0.5383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.9795 YYY= -21.1604 ZZZ= -3.6832 XYY= 11.9761 XXY= -4.7770 XXZ= 1.7067 XZZ= 5.4134 YZZ= 1.8016 YYZ= 2.3054 XYZ= -3.2104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1356.7012 YYYY= -432.7391 ZZZZ= -383.3936 XXXY= -7.9123 XXXZ= 9.8945 YYYX= -49.8839 YYYZ= -1.2658 ZZZX= -2.6114 ZZZY= 0.8626 XXYY= -267.5454 XXZZ= -298.8207 YYZZ= -140.7895 XXYZ= -5.9964 YYXZ= -5.2882 ZZXY= -5.6570 N-N= 5.994784072994D+02 E-N=-2.456696669849D+03 KE= 5.337125172807D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00014 -0.63683 -0.22724 -0.21242 2 C(13) 0.00079 0.88857 0.31707 0.29640 3 H(1) -0.00047 -2.11763 -0.75562 -0.70636 4 H(1) -0.00006 -0.25561 -0.09121 -0.08526 5 C(13) -0.00878 -9.87024 -3.52195 -3.29236 6 C(13) 0.01008 11.32667 4.04164 3.77817 7 H(1) -0.00011 -0.50046 -0.17858 -0.16694 8 H(1) 0.00091 4.04776 1.44434 1.35019 9 C(13) 0.00151 1.70121 0.60703 0.56746 10 H(1) 0.00064 2.86032 1.02063 0.95410 11 C(13) 0.00119 1.33499 0.47636 0.44530 12 H(1) -0.00002 -0.09808 -0.03500 -0.03271 13 H(1) 0.00001 0.06191 0.02209 0.02065 14 H(1) -0.00002 -0.06884 -0.02456 -0.02296 15 C(13) 0.00022 0.24395 0.08705 0.08137 16 H(1) -0.00024 -1.05159 -0.37523 -0.35077 17 H(1) -0.00011 -0.50125 -0.17886 -0.16720 18 H(1) -0.00003 -0.12865 -0.04590 -0.04291 19 O(17) 0.04096 -24.82701 -8.85890 -8.28140 20 O(17) 0.03869 -23.45414 -8.36902 -7.82346 21 O(17) 0.00005 -0.03131 -0.01117 -0.01044 22 O(17) -0.00005 0.02976 0.01062 0.00993 23 H(1) 0.00000 -0.00347 -0.00124 -0.00116 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004665 -0.002198 0.006863 2 Atom -0.010377 0.003151 0.007227 3 Atom -0.002889 -0.002275 0.005164 4 Atom -0.004447 -0.001226 0.005673 5 Atom -0.003698 -0.006612 0.010310 6 Atom 0.008519 -0.004890 -0.003629 7 Atom -0.003149 0.005231 -0.002082 8 Atom -0.001690 -0.001935 0.003625 9 Atom 0.003059 -0.003277 0.000218 10 Atom 0.013837 -0.008433 -0.005404 11 Atom 0.002233 -0.000133 -0.002100 12 Atom 0.001207 0.000596 -0.001803 13 Atom 0.000740 -0.000164 -0.000575 14 Atom 0.002009 -0.000824 -0.001185 15 Atom -0.004649 -0.001357 0.006005 16 Atom -0.002064 -0.001613 0.003677 17 Atom -0.002385 0.001389 0.000996 18 Atom 0.000992 -0.004257 0.003265 19 Atom 0.350107 0.334322 -0.684429 20 Atom 0.694865 0.636840 -1.331705 21 Atom 0.001466 -0.003345 0.001879 22 Atom 0.001955 -0.001297 -0.000658 23 Atom 0.001829 -0.001029 -0.000799 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004132 -0.005901 0.008330 2 Atom -0.003584 -0.002637 0.008647 3 Atom -0.000396 -0.001453 0.001849 4 Atom 0.001686 0.003232 0.006686 5 Atom 0.002012 -0.002469 -0.003074 6 Atom 0.013504 -0.012790 -0.009212 7 Atom 0.005027 -0.003034 -0.005186 8 Atom 0.001354 -0.002377 -0.002837 9 Atom 0.005108 -0.007776 -0.005678 10 Atom 0.005360 -0.008154 -0.003505 11 Atom 0.003388 -0.000714 -0.000298 12 Atom 0.002773 -0.000314 -0.000238 13 Atom 0.001446 -0.001005 -0.000848 14 Atom 0.001190 -0.000525 -0.000281 15 Atom -0.001981 0.004230 -0.006544 16 Atom -0.000450 0.001478 -0.001969 17 Atom -0.003127 0.003290 -0.005543 18 Atom -0.001388 0.006647 -0.001901 19 Atom 1.208204 0.310424 0.351090 20 Atom 2.173521 0.591198 0.610041 21 Atom -0.000313 -0.004450 -0.000489 22 Atom -0.000351 -0.001659 0.000279 23 Atom -0.001369 -0.001641 0.000620 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0078 -4.144 -1.479 -1.382 0.7276 0.6797 -0.0935 1 H(1) Bbb -0.0067 -3.597 -1.283 -1.200 0.5894 -0.5495 0.5921 Bcc 0.0145 7.741 2.762 2.582 -0.3511 0.4859 0.8004 Baa -0.0113 -1.514 -0.540 -0.505 0.9747 0.2205 0.0358 2 C(13) Bbb -0.0035 -0.473 -0.169 -0.158 -0.1467 0.7528 -0.6417 Bcc 0.0148 1.987 0.709 0.663 -0.1685 0.6202 0.7661 Baa -0.0032 -1.683 -0.600 -0.561 0.9788 0.1520 0.1372 3 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 -0.1148 0.9621 -0.2474 Bcc 0.0059 3.125 1.115 1.042 -0.1696 0.2264 0.9592 Baa -0.0055 -2.960 -1.056 -0.987 0.7057 0.5005 -0.5015 4 H(1) Bbb -0.0051 -2.709 -0.967 -0.904 -0.6685 0.7048 -0.2373 Bcc 0.0106 5.669 2.023 1.891 0.2347 0.5028 0.8320 Baa -0.0078 -1.048 -0.374 -0.349 -0.3869 0.9164 0.1027 5 C(13) Bbb -0.0036 -0.478 -0.171 -0.159 0.9038 0.3548 0.2395 Bcc 0.0114 1.526 0.544 0.509 -0.1830 -0.1855 0.9654 Baa -0.0138 -1.854 -0.662 -0.619 -0.2647 0.8569 0.4424 6 C(13) Bbb -0.0116 -1.556 -0.555 -0.519 0.6182 -0.2013 0.7598 Bcc 0.0254 3.410 1.217 1.138 0.7401 0.4746 -0.4765 Baa -0.0058 -3.091 -1.103 -1.031 0.8703 -0.1815 0.4579 7 H(1) Bbb -0.0047 -2.483 -0.886 -0.828 -0.2929 0.5568 0.7773 Bcc 0.0104 5.574 1.989 1.859 0.3960 0.8106 -0.4314 Baa -0.0033 -1.752 -0.625 -0.584 -0.4273 0.8785 0.2137 8 H(1) Bbb -0.0025 -1.344 -0.480 -0.448 0.8373 0.2953 0.4602 Bcc 0.0058 3.096 1.105 1.033 -0.3412 -0.3756 0.8617 Baa -0.0075 -1.013 -0.361 -0.338 0.1479 0.7219 0.6760 9 C(13) Bbb -0.0055 -0.739 -0.264 -0.247 0.7171 -0.5490 0.4294 Bcc 0.0131 1.752 0.625 0.584 0.6811 0.4212 -0.5989 Baa -0.0107 -5.729 -2.044 -1.911 0.0000 0.8357 0.5492 10 H(1) Bbb -0.0076 -4.029 -1.438 -1.344 0.4150 -0.4996 0.7603 Bcc 0.0183 9.758 3.482 3.255 0.9098 0.2280 -0.3468 Baa -0.0026 -0.350 -0.125 -0.117 -0.5690 0.7350 -0.3686 11 C(13) Bbb -0.0021 -0.284 -0.101 -0.095 -0.1305 0.3619 0.9230 Bcc 0.0047 0.634 0.226 0.211 0.8119 0.5733 -0.1100 Baa -0.0019 -1.015 -0.362 -0.339 -0.6320 0.6633 -0.4007 12 H(1) Bbb -0.0018 -0.969 -0.346 -0.323 -0.2196 0.3426 0.9135 Bcc 0.0037 1.985 0.708 0.662 0.7432 0.6653 -0.0709 Baa -0.0013 -0.683 -0.244 -0.228 -0.3231 0.8013 0.5034 13 H(1) Bbb -0.0011 -0.589 -0.210 -0.196 0.6014 -0.2368 0.7630 Bcc 0.0024 1.272 0.454 0.424 0.7307 0.5493 -0.4054 Baa -0.0014 -0.722 -0.257 -0.241 -0.1188 0.6621 0.7399 14 H(1) Bbb -0.0012 -0.632 -0.225 -0.211 -0.3562 0.6672 -0.6542 Bcc 0.0025 1.353 0.483 0.451 0.9268 0.3413 -0.1566 Baa -0.0062 -0.829 -0.296 -0.277 0.8887 -0.1967 -0.4141 15 C(13) Bbb -0.0050 -0.673 -0.240 -0.225 0.3616 0.8560 0.3694 Bcc 0.0112 1.503 0.536 0.501 0.2818 -0.4781 0.8319 Baa -0.0024 -1.294 -0.462 -0.432 0.9507 -0.1417 -0.2759 16 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 0.2155 0.9416 0.2587 Bcc 0.0047 2.498 0.891 0.833 0.2231 -0.3054 0.9257 Baa -0.0045 -2.397 -0.855 -0.800 -0.5628 0.3884 0.7296 17 H(1) Bbb -0.0041 -2.197 -0.784 -0.733 0.7333 0.6419 0.2240 Bcc 0.0086 4.594 1.639 1.532 -0.3814 0.6611 -0.6461 Baa -0.0048 -2.563 -0.915 -0.855 -0.4150 0.7479 0.5181 18 H(1) Bbb -0.0045 -2.388 -0.852 -0.797 0.6528 0.6414 -0.4031 Bcc 0.0093 4.951 1.767 1.651 0.6337 -0.1709 0.7544 Baa -0.8751 63.324 22.596 21.123 -0.6344 0.7174 -0.2880 19 O(17) Bbb -0.7692 55.661 19.861 18.567 -0.3407 0.0749 0.9372 Bcc 1.6444 -118.986 -42.457 -39.689 0.6938 0.6927 0.1969 Baa -1.5222 110.146 39.303 36.741 -0.4736 0.6459 -0.5987 20 O(17) Bbb -1.4837 107.356 38.307 35.810 -0.5371 0.3269 0.7776 Bcc 3.0059 -217.502 -77.610 -72.551 0.6980 0.6899 0.1922 Baa -0.0037 0.267 0.095 0.089 0.3720 0.8506 0.3717 21 O(17) Bbb -0.0024 0.176 0.063 0.059 0.6211 -0.5257 0.5813 Bcc 0.0061 -0.444 -0.158 -0.148 -0.6898 -0.0146 0.7239 Baa -0.0015 0.110 0.039 0.037 0.3364 -0.4857 0.8068 22 O(17) Bbb -0.0013 0.093 0.033 0.031 0.2977 0.8676 0.3982 Bcc 0.0028 -0.203 -0.072 -0.068 0.8934 -0.1062 -0.4365 Baa -0.0016 -0.860 -0.307 -0.287 0.5276 0.5617 0.6374 23 H(1) Bbb -0.0015 -0.824 -0.294 -0.275 -0.0123 0.7553 -0.6553 Bcc 0.0032 1.684 0.601 0.562 0.8494 -0.3378 -0.4054 --------------------------------------------------------------------------------- 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 0.001949176 0.002395645 0.001281587 2 6 0.000163804 0.001309283 -0.000140553 3 1 0.000910941 0.000603338 -0.003534844 4 1 -0.003095634 0.002291726 0.000023205 5 6 0.000730800 -0.000301168 -0.005522678 6 6 -0.000189132 -0.000505458 -0.000490200 7 1 -0.000649423 -0.003242378 0.001376203 8 1 0.000542931 -0.001092775 -0.003333506 9 6 -0.001217040 -0.002851693 0.004510666 10 1 -0.000184630 0.001656262 0.002672019 11 6 0.000933674 -0.000457930 0.000081187 12 1 -0.000887762 -0.002762569 0.002998404 13 1 0.000972220 -0.002401868 -0.002869602 14 1 0.003595651 0.001091654 0.001031018 15 6 -0.000948520 -0.000498438 0.000046675 16 1 0.000047976 -0.000643791 -0.003824780 17 1 -0.001154253 -0.003524049 0.001167048 18 1 -0.003538577 0.001564701 0.000241866 19 8 -0.012105397 -0.012876032 -0.003652635 20 8 0.009997998 0.013703610 0.013223289 21 8 -0.009966763 -0.001984898 -0.011462248 22 8 0.017945827 -0.002846158 0.004777661 23 1 -0.003853869 0.011372986 0.001400219 ------------------------------------------------------------------- Cartesian Forces: Max 0.017945827 RMS 0.005043969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021465595 RMS 0.003728855 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 0.00294 0.00318 0.00367 0.00404 Eigenvalues --- 0.00444 0.00555 0.01113 0.02908 0.03717 Eigenvalues --- 0.04190 0.04646 0.05033 0.05536 0.05570 Eigenvalues --- 0.05617 0.05678 0.05692 0.05748 0.05807 Eigenvalues --- 0.07431 0.07443 0.09324 0.12898 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16261 Eigenvalues --- 0.16404 0.16563 0.19415 0.22041 0.25000 Eigenvalues --- 0.25000 0.28296 0.28904 0.29410 0.29670 Eigenvalues --- 0.29955 0.31979 0.33832 0.34046 0.34050 Eigenvalues --- 0.34058 0.34103 0.34182 0.34192 0.34213 Eigenvalues --- 0.34266 0.34286 0.34420 0.34808 0.37476 Eigenvalues --- 0.39079 0.52364 0.61744 RFO step: Lambda=-4.09678059D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04246463 RMS(Int)= 0.00055964 Iteration 2 RMS(Cart)= 0.00066900 RMS(Int)= 0.00001471 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05988 -0.00322 0.00000 -0.00914 -0.00914 2.05074 R2 2.06850 -0.00363 0.00000 -0.01047 -0.01047 2.05803 R3 2.07024 -0.00382 0.00000 -0.01103 -0.01103 2.05921 R4 2.88053 -0.00697 0.00000 -0.02295 -0.02295 2.85759 R5 2.91496 -0.00802 0.00000 -0.02795 -0.02795 2.88700 R6 2.89156 -0.00679 0.00000 -0.02277 -0.02277 2.86879 R7 2.84183 -0.00979 0.00000 -0.03023 -0.03023 2.81160 R8 2.07246 -0.00357 0.00000 -0.01036 -0.01036 2.06210 R9 2.07615 -0.00353 0.00000 -0.01031 -0.01031 2.06584 R10 2.90203 -0.00779 0.00000 -0.02657 -0.02657 2.87546 R11 2.07157 -0.00313 0.00000 -0.00906 -0.00906 2.06250 R12 2.88626 -0.00657 0.00000 -0.02183 -0.02183 2.86444 R13 2.72824 -0.00925 0.00000 -0.02343 -0.02343 2.70480 R14 2.07233 -0.00413 0.00000 -0.01199 -0.01199 2.06033 R15 2.07252 -0.00381 0.00000 -0.01107 -0.01107 2.06145 R16 2.06626 -0.00388 0.00000 -0.01113 -0.01113 2.05514 R17 2.06973 -0.00382 0.00000 -0.01105 -0.01105 2.05868 R18 2.07007 -0.00382 0.00000 -0.01105 -0.01105 2.05902 R19 2.06884 -0.00383 0.00000 -0.01104 -0.01104 2.05779 R20 2.49586 -0.02147 0.00000 -0.03454 -0.03454 2.46133 R21 2.75134 -0.01757 0.00000 -0.04637 -0.04637 2.70497 R22 1.84252 -0.01207 0.00000 -0.02287 -0.02287 1.81966 A1 1.88682 0.00073 0.00000 0.00304 0.00302 1.88984 A2 1.89880 0.00079 0.00000 0.00526 0.00526 1.90406 A3 1.94968 -0.00104 0.00000 -0.00679 -0.00680 1.94288 A4 1.89839 0.00066 0.00000 0.00496 0.00496 1.90335 A5 1.90754 -0.00073 0.00000 -0.00473 -0.00475 1.90279 A6 1.92163 -0.00034 0.00000 -0.00133 -0.00133 1.92030 A7 2.01691 -0.00097 0.00000 -0.00943 -0.00943 2.00748 A8 1.95028 0.00055 0.00000 0.00265 0.00263 1.95291 A9 1.91149 0.00001 0.00000 0.00046 0.00045 1.91194 A10 1.91888 0.00008 0.00000 -0.00025 -0.00026 1.91861 A11 1.87297 0.00040 0.00000 0.00290 0.00289 1.87586 A12 1.77619 0.00006 0.00000 0.00566 0.00565 1.78185 A13 1.87342 0.00090 0.00000 0.00521 0.00524 1.87866 A14 1.88397 0.00097 0.00000 0.00067 0.00059 1.88456 A15 2.07609 -0.00336 0.00000 -0.01682 -0.01685 2.05924 A16 1.85630 -0.00030 0.00000 0.00567 0.00565 1.86195 A17 1.87932 0.00125 0.00000 0.00812 0.00815 1.88747 A18 1.88365 0.00078 0.00000 -0.00053 -0.00061 1.88304 A19 1.93298 -0.00002 0.00000 -0.00250 -0.00249 1.93049 A20 1.95326 -0.00053 0.00000 -0.00393 -0.00393 1.94933 A21 1.82546 -0.00023 0.00000 -0.00277 -0.00277 1.82270 A22 1.92509 0.00028 0.00000 0.00335 0.00334 1.92843 A23 1.88809 0.00001 0.00000 0.00281 0.00279 1.89089 A24 1.93581 0.00048 0.00000 0.00296 0.00295 1.93876 A25 1.92459 -0.00063 0.00000 -0.00414 -0.00415 1.92044 A26 1.93340 -0.00070 0.00000 -0.00440 -0.00441 1.92900 A27 1.92375 -0.00025 0.00000 -0.00109 -0.00109 1.92266 A28 1.89641 0.00059 0.00000 0.00276 0.00275 1.89915 A29 1.89021 0.00048 0.00000 0.00314 0.00314 1.89335 A30 1.89453 0.00057 0.00000 0.00407 0.00407 1.89860 A31 1.91643 -0.00068 0.00000 -0.00449 -0.00450 1.91192 A32 1.94093 -0.00072 0.00000 -0.00438 -0.00439 1.93654 A33 1.93061 -0.00053 0.00000 -0.00289 -0.00290 1.92771 A34 1.89104 0.00064 0.00000 0.00325 0.00324 1.89427 A35 1.89114 0.00062 0.00000 0.00383 0.00383 1.89497 A36 1.89249 0.00074 0.00000 0.00512 0.00512 1.89761 A37 2.00040 -0.00338 0.00000 -0.01330 -0.01330 1.98711 A38 1.88432 -0.00235 0.00000 -0.00925 -0.00925 1.87506 A39 1.75419 -0.00095 0.00000 -0.00579 -0.00579 1.74841 D1 1.06170 -0.00009 0.00000 -0.00313 -0.00312 1.05858 D2 -3.00993 -0.00032 0.00000 -0.00917 -0.00916 -3.01909 D3 -1.05543 0.00005 0.00000 -0.00063 -0.00063 -1.05606 D4 -1.02554 0.00013 0.00000 0.00045 0.00045 -1.02509 D5 1.18601 -0.00010 0.00000 -0.00559 -0.00559 1.18042 D6 3.14052 0.00027 0.00000 0.00295 0.00294 -3.13973 D7 -3.10975 -0.00002 0.00000 -0.00190 -0.00190 -3.11164 D8 -0.89819 -0.00025 0.00000 -0.00794 -0.00794 -0.90613 D9 1.05631 0.00013 0.00000 0.00059 0.00059 1.05690 D10 -3.05535 0.00047 0.00000 0.02707 0.02708 -3.02827 D11 1.23323 -0.00011 0.00000 0.01758 0.01760 1.25082 D12 -0.91856 0.00049 0.00000 0.03035 0.03035 -0.88821 D13 1.00050 0.00044 0.00000 0.03142 0.03142 1.03192 D14 -0.99410 -0.00014 0.00000 0.02194 0.02194 -0.97217 D15 3.13729 0.00046 0.00000 0.03471 0.03469 -3.11121 D16 -0.91761 0.00013 0.00000 0.02352 0.02353 -0.89408 D17 -2.91222 -0.00044 0.00000 0.01404 0.01404 -2.89817 D18 1.21918 0.00016 0.00000 0.02681 0.02679 1.24598 D19 -1.12149 0.00032 0.00000 0.00411 0.00412 -1.11738 D20 3.06890 0.00042 0.00000 0.00579 0.00579 3.07470 D21 0.96489 0.00033 0.00000 0.00418 0.00419 0.96908 D22 1.14232 -0.00048 0.00000 -0.00664 -0.00664 1.13568 D23 -0.95047 -0.00038 0.00000 -0.00496 -0.00497 -0.95543 D24 -3.05448 -0.00047 0.00000 -0.00657 -0.00657 -3.06105 D25 3.12351 0.00004 0.00000 -0.00071 -0.00071 3.12280 D26 1.03073 0.00014 0.00000 0.00098 0.00097 1.03169 D27 -1.07329 0.00004 0.00000 -0.00063 -0.00064 -1.07393 D28 0.77528 -0.00050 0.00000 -0.00146 -0.00146 0.77382 D29 -1.42659 0.00042 0.00000 0.00802 0.00803 -1.41856 D30 2.84142 0.00016 0.00000 0.00469 0.00468 2.84610 D31 -0.65276 -0.00008 0.00000 -0.00390 -0.00388 -0.65664 D32 -2.80869 -0.00005 0.00000 -0.00358 -0.00356 -2.81225 D33 1.37743 -0.00020 0.00000 -0.00334 -0.00332 1.37411 D34 1.48109 -0.00024 0.00000 -0.00212 -0.00213 1.47896 D35 -0.67485 -0.00020 0.00000 -0.00180 -0.00181 -0.67666 D36 -2.77191 -0.00036 0.00000 -0.00156 -0.00157 -2.77348 D37 -2.80471 0.00043 0.00000 0.00827 0.00826 -2.79645 D38 1.32254 0.00046 0.00000 0.00859 0.00858 1.33112 D39 -0.77452 0.00031 0.00000 0.00883 0.00882 -0.76570 D40 1.17957 -0.00004 0.00000 -0.00356 -0.00355 1.17602 D41 -0.92042 0.00009 0.00000 -0.00144 -0.00144 -0.92186 D42 -3.01752 0.00000 0.00000 -0.00297 -0.00297 -3.02049 D43 -0.98080 0.00016 0.00000 0.00003 0.00004 -0.98076 D44 -3.08079 0.00028 0.00000 0.00215 0.00215 -3.07864 D45 1.10529 0.00019 0.00000 0.00062 0.00062 1.10591 D46 -3.07229 -0.00035 0.00000 -0.00758 -0.00758 -3.07987 D47 1.11090 -0.00022 0.00000 -0.00546 -0.00547 1.10543 D48 -0.98620 -0.00031 0.00000 -0.00699 -0.00700 -0.99320 D49 -3.01137 0.00011 0.00000 0.01491 0.01491 -2.99647 D50 -0.95032 -0.00002 0.00000 0.01193 0.01193 -0.93839 D51 1.16313 0.00062 0.00000 0.01970 0.01970 1.18283 D52 1.91085 -0.00083 0.00000 -0.08576 -0.08576 1.82508 Item Value Threshold Converged? Maximum Force 0.021466 0.000450 NO RMS Force 0.003729 0.000300 NO Maximum Displacement 0.214176 0.001800 NO RMS Displacement 0.042352 0.001200 NO Predicted change in Energy=-2.101587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.411568 -1.852986 0.240903 2 6 0 1.173913 -1.330391 0.809580 3 1 0 0.859130 -1.295742 1.851584 4 1 0 2.111438 -1.881329 0.739312 5 6 0 1.364434 0.082334 0.305033 6 6 0 0.125274 0.971758 0.390962 7 1 0 0.359859 1.914562 -0.105868 8 1 0 -0.048864 1.206933 1.444265 9 6 0 -1.176580 0.440665 -0.190824 10 1 0 -0.986584 -0.123947 -1.105336 11 6 0 -2.169396 1.555823 -0.452304 12 1 0 -1.806424 2.198487 -1.254767 13 1 0 -2.311389 2.159664 0.445034 14 1 0 -3.129334 1.140739 -0.750545 15 6 0 2.541421 0.768656 0.974578 16 1 0 2.343179 0.874906 2.040513 17 1 0 2.706342 1.759545 0.552512 18 1 0 3.448164 0.179208 0.847479 19 8 0 1.792422 0.048665 -1.119515 20 8 0 1.120144 -0.792991 -1.851708 21 8 0 -1.668596 -0.464173 0.803090 22 8 0 -2.791546 -1.150393 0.240045 23 1 0 -2.393032 -2.007807 0.057719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085205 0.000000 3 H 1.762137 1.089065 0.000000 4 H 1.771659 1.089689 1.774355 0.000000 5 C 2.158131 1.512170 2.132192 2.145364 0.000000 6 C 2.843178 2.564133 2.795267 3.493752 1.527736 7 H 3.783826 3.468494 3.793012 4.265108 2.129570 8 H 3.320118 2.887218 2.693278 3.834218 2.135412 9 C 2.823019 3.108419 3.366103 4.131328 2.613623 10 H 2.599377 3.128923 3.677382 4.011092 2.749359 11 C 4.331500 4.593507 4.755133 5.617785 3.902907 12 H 4.854992 5.059340 5.381842 5.997574 4.118910 13 H 4.853609 4.945777 4.895958 5.998135 4.224521 14 H 4.741660 5.201770 5.349332 6.230430 4.735864 15 C 3.456524 2.510638 2.803744 2.694932 1.518100 16 H 3.796197 2.783112 2.636248 3.056740 2.144295 17 H 4.291092 3.458631 3.799284 3.693883 2.162175 18 H 3.703871 2.729934 3.144328 2.458526 2.155356 19 O 2.715469 2.450665 3.392034 2.698498 1.487833 20 O 2.450446 2.715537 3.746366 2.980022 2.340385 21 O 2.563579 2.971571 2.860112 4.037456 3.121858 22 O 3.279265 4.010192 3.993197 4.982247 4.335436 23 H 2.814837 3.707733 3.781739 4.557501 4.306786 6 7 8 9 10 6 C 0.000000 7 H 1.091215 0.000000 8 H 1.093196 1.752342 0.000000 9 C 1.521630 2.130782 2.128949 0.000000 10 H 2.162338 2.639576 3.025066 1.091429 0.000000 11 C 2.513511 2.577953 2.866243 1.515795 2.155719 12 H 2.818642 2.468474 3.370010 2.149096 2.467421 13 H 2.711341 2.738455 2.650505 2.155705 3.061639 14 H 3.453124 3.631649 3.782970 2.148637 2.513302 15 C 2.493918 2.690665 2.668758 3.910150 4.191611 16 H 2.765774 3.101838 2.487494 4.190004 4.688432 17 H 2.703446 2.442023 2.948180 4.167622 4.464717 18 H 3.446468 3.668508 3.693450 4.747071 4.855139 19 O 2.431671 2.561501 3.362274 3.135459 2.784398 20 O 3.022196 3.310110 4.028611 3.091178 2.333022 21 O 2.334463 3.255643 2.413966 1.431320 2.054990 22 O 3.610283 4.409644 3.811750 2.307646 2.474173 23 H 3.915447 4.794804 4.213335 2.745277 2.622922 11 12 13 14 15 11 C 0.000000 12 H 1.090281 0.000000 13 H 1.090872 1.773646 0.000000 14 H 1.087531 1.767247 1.771059 0.000000 15 C 4.984719 5.090987 5.075932 5.939020 0.000000 16 H 5.200108 5.461680 5.085387 6.148908 1.089407 17 H 4.982367 4.880982 5.034806 6.011322 1.089587 18 H 5.928025 6.008961 6.103820 6.836789 1.088938 19 O 4.291002 4.194248 4.872925 5.054943 2.337651 20 O 4.277421 4.227301 5.076279 4.796867 3.527982 21 O 2.430473 3.368016 2.725052 2.668947 4.390161 22 O 2.861822 3.797358 3.350978 2.518860 5.715140 23 H 3.606882 4.445181 4.186227 3.332983 5.735696 16 17 18 19 20 16 H 0.000000 17 H 1.768791 0.000000 18 H 1.768705 1.770528 0.000000 19 O 3.312369 2.560866 2.574410 0.000000 20 O 4.407616 3.848601 3.694652 1.302478 0.000000 21 O 4.406664 4.914040 5.157241 3.992250 3.864342 22 O 5.805939 6.228335 6.408650 4.929393 4.450223 23 H 5.888396 6.359354 6.286996 4.809676 4.179006 21 22 23 21 O 0.000000 22 O 1.431410 0.000000 23 H 1.860966 0.962920 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.401101 -1.865722 -0.165992 2 6 0 -1.161192 -1.367037 -0.758650 3 1 0 -0.839926 -1.370703 -1.799245 4 1 0 -2.097711 -1.917592 -0.673532 5 6 0 -1.358555 0.063116 -0.308799 6 6 0 -0.121186 0.952180 -0.420426 7 1 0 -0.361346 1.912332 0.039119 8 1 0 0.058989 1.148074 -1.480728 9 6 0 1.178340 0.447021 0.189003 10 1 0 0.984037 -0.083339 1.122910 11 6 0 2.166593 1.574025 0.414510 12 1 0 1.796897 2.245379 1.189959 13 1 0 2.312683 2.144096 -0.504009 14 1 0 3.125700 1.173164 0.734112 15 6 0 -2.533066 0.720447 -1.010986 16 1 0 -2.328373 0.787101 -2.078912 17 1 0 -2.703215 1.726035 -0.627527 18 1 0 -3.439062 0.133634 -0.867438 19 8 0 -1.795441 0.081827 1.113322 20 8 0 -1.125620 -0.729799 1.880820 21 8 0 1.678965 -0.493155 -0.767093 22 8 0 2.800113 -1.154542 -0.171667 23 1 0 2.402678 -2.005617 0.040306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9178882 0.8256542 0.8076620 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 606.7954518834 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 = 606.7797344575 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.018567 0.001019 -0.000329 Ang= 2.13 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) = -537.183964501 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000603143 -0.000321730 0.000506500 2 6 0.000184794 -0.000904307 0.000778182 3 1 0.000064685 -0.000237416 -0.000196185 4 1 -0.000064943 -0.000190275 -0.000007136 5 6 0.002317832 0.001040885 -0.002767982 6 6 0.000013294 0.000990986 -0.000460571 7 1 0.000133494 0.000033645 0.000249598 8 1 -0.000078245 0.000264247 -0.000149007 9 6 0.000448758 0.000048105 0.003630280 10 1 -0.000167102 0.000065128 -0.000203610 11 6 -0.000521510 -0.000032711 -0.000682461 12 1 -0.000137677 0.000067202 0.000048065 13 1 0.000030320 0.000003902 -0.000010834 14 1 -0.000159588 0.000341382 -0.000095136 15 6 0.000330822 -0.000099537 0.001047132 16 1 0.000248280 0.000092162 -0.000057746 17 1 0.000049074 0.000046214 0.000068081 18 1 0.000187446 0.000160462 0.000130901 19 8 -0.004201990 -0.004060003 -0.000382837 20 8 0.003357718 0.003038337 0.000389224 21 8 -0.005606769 0.000688222 -0.004356624 22 8 0.005061417 -0.000501923 0.003326363 23 1 -0.002093254 -0.000532978 -0.000804198 ------------------------------------------------------------------- Cartesian Forces: Max 0.005606769 RMS 0.001622498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005672864 RMS 0.001178750 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= -1.98D-03 DEPred=-2.10D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8397D-01 Trust test= 9.41D-01 RLast= 1.61D-01 DXMaxT set to 4.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00294 0.00318 0.00367 0.00404 Eigenvalues --- 0.00444 0.00561 0.01111 0.03004 0.03751 Eigenvalues --- 0.04205 0.04700 0.05058 0.05575 0.05621 Eigenvalues --- 0.05655 0.05720 0.05722 0.05815 0.05854 Eigenvalues --- 0.07337 0.07436 0.09152 0.12764 0.15731 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16147 0.16249 Eigenvalues --- 0.16394 0.16621 0.19383 0.22213 0.23953 Eigenvalues --- 0.25007 0.28427 0.29069 0.29527 0.29823 Eigenvalues --- 0.30759 0.32846 0.33857 0.34048 0.34054 Eigenvalues --- 0.34087 0.34131 0.34186 0.34203 0.34247 Eigenvalues --- 0.34274 0.34395 0.34734 0.35668 0.37728 Eigenvalues --- 0.40158 0.52330 0.58619 RFO step: Lambda=-8.20870495D-04 EMin= 2.28849594D-03 Quartic linear search produced a step of -0.04781. Iteration 1 RMS(Cart)= 0.06509899 RMS(Int)= 0.00107093 Iteration 2 RMS(Cart)= 0.00186115 RMS(Int)= 0.00001479 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05074 -0.00053 0.00044 -0.00361 -0.00318 2.04756 R2 2.05803 -0.00021 0.00050 -0.00307 -0.00257 2.05547 R3 2.05921 0.00004 0.00053 -0.00250 -0.00197 2.05724 R4 2.85759 0.00181 0.00110 0.00028 0.00138 2.85897 R5 2.88700 0.00336 0.00134 0.00462 0.00596 2.89296 R6 2.86879 0.00125 0.00109 -0.00138 -0.00029 2.86850 R7 2.81160 -0.00023 0.00145 -0.00782 -0.00638 2.80522 R8 2.06210 -0.00006 0.00050 -0.00261 -0.00211 2.05998 R9 2.06584 -0.00007 0.00049 -0.00265 -0.00215 2.06369 R10 2.87546 0.00231 0.00127 0.00128 0.00255 2.87801 R11 2.06250 0.00011 0.00043 -0.00185 -0.00141 2.06109 R12 2.86444 0.00093 0.00104 -0.00222 -0.00117 2.86326 R13 2.70480 -0.00015 0.00112 -0.00591 -0.00479 2.70002 R14 2.06033 -0.00004 0.00057 -0.00295 -0.00238 2.05795 R15 2.06145 -0.00001 0.00053 -0.00265 -0.00212 2.05933 R16 2.05514 0.00004 0.00053 -0.00253 -0.00200 2.05313 R17 2.05868 -0.00009 0.00053 -0.00287 -0.00234 2.05634 R18 2.05902 0.00002 0.00053 -0.00255 -0.00203 2.05700 R19 2.05779 0.00005 0.00053 -0.00246 -0.00193 2.05586 R20 2.46133 -0.00392 0.00165 -0.01416 -0.01251 2.44881 R21 2.70497 -0.00282 0.00222 -0.01810 -0.01588 2.68909 R22 1.81966 -0.00024 0.00109 -0.00584 -0.00474 1.81491 A1 1.88984 -0.00038 -0.00014 -0.00050 -0.00064 1.88919 A2 1.90406 -0.00050 -0.00025 -0.00215 -0.00240 1.90166 A3 1.94288 0.00084 0.00033 0.00362 0.00395 1.94683 A4 1.90335 -0.00018 -0.00024 -0.00049 -0.00072 1.90263 A5 1.90279 0.00019 0.00023 0.00021 0.00044 1.90323 A6 1.92030 0.00002 0.00006 -0.00076 -0.00069 1.91960 A7 2.00748 0.00122 0.00045 0.00645 0.00682 2.01431 A8 1.95291 -0.00084 -0.00013 -0.00852 -0.00863 1.94428 A9 1.91194 -0.00001 -0.00002 0.00441 0.00434 1.91628 A10 1.91861 -0.00063 0.00001 -0.00736 -0.00733 1.91128 A11 1.87586 -0.00006 -0.00014 0.00553 0.00535 1.88121 A12 1.78185 0.00024 -0.00027 -0.00058 -0.00082 1.78103 A13 1.87866 -0.00149 -0.00025 -0.00684 -0.00710 1.87156 A14 1.88456 -0.00065 -0.00003 0.00093 0.00089 1.88545 A15 2.05924 0.00363 0.00081 0.01343 0.01423 2.07347 A16 1.86195 0.00038 -0.00027 -0.00403 -0.00432 1.85764 A17 1.88747 -0.00073 -0.00039 -0.00056 -0.00094 1.88653 A18 1.88304 -0.00135 0.00003 -0.00446 -0.00447 1.87857 A19 1.93049 -0.00024 0.00012 -0.00303 -0.00293 1.92756 A20 1.94933 -0.00024 0.00019 -0.00107 -0.00089 1.94844 A21 1.82270 0.00138 0.00013 0.01101 0.01114 1.83384 A22 1.92843 -0.00001 -0.00016 -0.00541 -0.00558 1.92285 A23 1.89089 -0.00005 -0.00013 0.00116 0.00102 1.89191 A24 1.93876 -0.00078 -0.00014 -0.00180 -0.00195 1.93681 A25 1.92044 0.00013 0.00020 -0.00039 -0.00019 1.92025 A26 1.92900 -0.00015 0.00021 -0.00216 -0.00195 1.92705 A27 1.92266 0.00055 0.00005 0.00337 0.00342 1.92608 A28 1.89915 -0.00008 -0.00013 -0.00053 -0.00066 1.89849 A29 1.89335 -0.00030 -0.00015 -0.00058 -0.00073 1.89263 A30 1.89860 -0.00017 -0.00019 0.00028 0.00008 1.89868 A31 1.91192 0.00029 0.00022 0.00066 0.00087 1.91279 A32 1.93654 0.00000 0.00021 -0.00123 -0.00102 1.93553 A33 1.92771 0.00033 0.00014 0.00138 0.00152 1.92923 A34 1.89427 -0.00018 -0.00015 -0.00055 -0.00070 1.89357 A35 1.89497 -0.00028 -0.00018 -0.00041 -0.00059 1.89438 A36 1.89761 -0.00018 -0.00024 0.00012 -0.00013 1.89748 A37 1.98711 0.00567 0.00064 0.01832 0.01895 2.00606 A38 1.87506 0.00527 0.00044 0.01773 0.01817 1.89324 A39 1.74841 0.00417 0.00028 0.02325 0.02353 1.77193 D1 1.05858 0.00055 0.00015 0.01332 0.01349 1.07207 D2 -3.01909 -0.00003 0.00044 0.00107 0.00150 -3.01759 D3 -1.05606 -0.00022 0.00003 -0.00175 -0.00174 -1.05779 D4 -1.02509 0.00039 -0.00002 0.01157 0.01156 -1.01353 D5 1.18042 -0.00019 0.00027 -0.00069 -0.00042 1.18000 D6 -3.13973 -0.00038 -0.00014 -0.00351 -0.00366 3.13979 D7 -3.11164 0.00048 0.00009 0.01249 0.01259 -3.09905 D8 -0.90613 -0.00010 0.00038 0.00024 0.00061 -0.90552 D9 1.05690 -0.00028 -0.00003 -0.00259 -0.00263 1.05428 D10 -3.02827 -0.00068 -0.00129 0.03890 0.03760 -2.99068 D11 1.25082 -0.00004 -0.00084 0.04658 0.04573 1.29656 D12 -0.88821 -0.00031 -0.00145 0.04208 0.04059 -0.84763 D13 1.03192 0.00002 -0.00150 0.05170 0.05021 1.08214 D14 -0.97217 0.00066 -0.00105 0.05939 0.05835 -0.91382 D15 -3.11121 0.00039 -0.00166 0.05488 0.05321 -3.05800 D16 -0.89408 0.00007 -0.00112 0.05305 0.05195 -0.84213 D17 -2.89817 0.00071 -0.00067 0.06073 0.06008 -2.83809 D18 1.24598 0.00044 -0.00128 0.05623 0.05494 1.30092 D19 -1.11738 -0.00025 -0.00020 0.00331 0.00309 -1.11428 D20 3.07470 -0.00022 -0.00028 0.00434 0.00404 3.07874 D21 0.96908 -0.00021 -0.00020 0.00408 0.00386 0.97294 D22 1.13568 0.00020 0.00032 -0.00080 -0.00045 1.13522 D23 -0.95543 0.00024 0.00024 0.00023 0.00049 -0.95494 D24 -3.06105 0.00025 0.00031 -0.00003 0.00031 -3.06074 D25 3.12280 0.00000 0.00003 0.00229 0.00233 3.12513 D26 1.03169 0.00004 -0.00005 0.00332 0.00327 1.03497 D27 -1.07393 0.00005 0.00003 0.00306 0.00309 -1.07083 D28 0.77382 0.00067 0.00007 -0.01423 -0.01416 0.75965 D29 -1.41856 -0.00079 -0.00038 -0.02873 -0.02911 -1.44767 D30 2.84610 -0.00017 -0.00022 -0.02238 -0.02261 2.82349 D31 -0.65664 0.00011 0.00019 0.05385 0.05402 -0.60261 D32 -2.81225 0.00047 0.00017 0.06379 0.06395 -2.74831 D33 1.37411 0.00070 0.00016 0.05980 0.05994 1.43405 D34 1.47896 0.00012 0.00010 0.05391 0.05402 1.53298 D35 -0.67666 0.00048 0.00009 0.06385 0.06395 -0.61271 D36 -2.77348 0.00070 0.00008 0.05986 0.05994 -2.71355 D37 -2.79645 -0.00051 -0.00039 0.04662 0.04624 -2.75021 D38 1.33112 -0.00015 -0.00041 0.05656 0.05616 1.38728 D39 -0.76570 0.00008 -0.00042 0.05257 0.05215 -0.71355 D40 1.17602 -0.00058 0.00017 -0.01033 -0.01016 1.16586 D41 -0.92186 -0.00048 0.00007 -0.00804 -0.00797 -0.92983 D42 -3.02049 -0.00052 0.00014 -0.00918 -0.00903 -3.02952 D43 -0.98076 -0.00010 0.00000 -0.00175 -0.00175 -0.98251 D44 -3.07864 0.00001 -0.00010 0.00054 0.00044 -3.07820 D45 1.10591 -0.00004 -0.00003 -0.00059 -0.00062 1.10529 D46 -3.07987 0.00049 0.00036 0.00156 0.00192 -3.07795 D47 1.10543 0.00060 0.00026 0.00385 0.00411 1.10954 D48 -0.99320 0.00055 0.00033 0.00272 0.00305 -0.99015 D49 -2.99647 0.00005 -0.00071 0.01666 0.01594 -2.98053 D50 -0.93839 0.00047 -0.00057 0.01935 0.01879 -0.91960 D51 1.18283 -0.00007 -0.00094 0.01228 0.01133 1.19416 D52 1.82508 -0.00002 0.00410 -0.02944 -0.02534 1.79975 Item Value Threshold Converged? Maximum Force 0.005673 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.253949 0.001800 NO RMS Displacement 0.065139 0.001200 NO Predicted change in Energy=-4.345088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.461336 -1.871214 0.157229 2 6 0 1.200025 -1.346640 0.751522 3 1 0 0.867364 -1.348102 1.787109 4 1 0 2.149211 -1.875344 0.683176 5 6 0 1.370568 0.083935 0.289746 6 6 0 0.119244 0.960166 0.389900 7 1 0 0.342446 1.900728 -0.113920 8 1 0 -0.039507 1.203622 1.442570 9 6 0 -1.195712 0.427511 -0.163840 10 1 0 -1.016456 -0.183768 -1.049161 11 6 0 -2.159916 1.549785 -0.490280 12 1 0 -1.775816 2.141956 -1.319600 13 1 0 -2.292197 2.200578 0.373738 14 1 0 -3.127362 1.145895 -0.775480 15 6 0 2.523765 0.763312 1.005806 16 1 0 2.304984 0.828672 2.069748 17 1 0 2.679438 1.770262 0.622816 18 1 0 3.441973 0.194505 0.875769 19 8 0 1.827190 0.105257 -1.122577 20 8 0 1.217576 -0.727216 -1.906544 21 8 0 -1.719222 -0.413065 0.866112 22 8 0 -2.839748 -1.119207 0.345798 23 1 0 -2.463639 -1.989442 0.192103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083524 0.000000 3 H 1.759265 1.087706 0.000000 4 H 1.767925 1.088647 1.771943 0.000000 5 C 2.160295 1.512900 2.132145 2.144725 0.000000 6 C 2.861446 2.572977 2.799996 3.499555 1.530889 7 H 3.783544 3.468404 3.800572 4.261276 2.126197 8 H 3.370099 2.918531 2.729912 3.853206 2.137993 9 C 2.851847 3.118502 3.348924 4.148383 2.628607 10 H 2.546904 3.083427 3.598455 3.985457 2.749949 11 C 4.358149 4.606577 4.769558 5.628240 3.901470 12 H 4.826117 5.031449 5.368291 5.962855 4.089642 13 H 4.920195 4.992103 4.957175 6.036141 4.231203 14 H 4.780340 5.222140 5.361411 6.252822 4.742767 15 C 3.451727 2.503765 2.795025 2.684564 1.517945 16 H 3.787632 2.773199 2.623925 3.042786 2.143869 17 H 4.289184 3.452579 3.789906 3.684457 2.160503 18 H 3.696985 2.723397 3.136684 2.447979 2.155544 19 O 2.722113 2.452261 3.391134 2.699485 1.484458 20 O 2.477860 2.729342 3.761810 2.982078 2.346287 21 O 2.717268 3.067034 2.900510 4.139625 3.182139 22 O 3.390904 4.066461 3.984025 5.057201 4.379207 23 H 2.927571 3.761460 3.748459 4.640318 4.359997 6 7 8 9 10 6 C 0.000000 7 H 1.090097 0.000000 8 H 1.092056 1.747714 0.000000 9 C 1.522977 2.130444 2.125961 0.000000 10 H 2.160855 2.658273 3.014632 1.090682 0.000000 11 C 2.513352 2.554726 2.889961 1.515174 2.150594 12 H 2.812521 2.449263 3.394823 2.147469 2.461454 13 H 2.711814 2.696121 2.685319 2.152914 3.055693 14 H 3.454426 3.612064 3.802358 2.149756 2.509747 15 C 2.489942 2.702897 2.637233 3.913482 4.201548 16 H 2.759826 3.125582 2.455723 4.171896 4.667396 17 H 2.695385 2.453840 2.895814 4.175954 4.502596 18 H 3.444246 3.673928 3.668826 4.758487 4.870938 19 O 2.436295 2.538813 3.357223 3.187626 2.859239 20 O 3.054054 3.299310 4.065090 3.192862 2.453842 21 O 2.343608 3.250320 2.401546 1.428787 2.052981 22 O 3.616818 4.411090 3.799973 2.314071 2.478982 23 H 3.925633 4.806369 4.199493 2.752453 2.625935 11 12 13 14 15 11 C 0.000000 12 H 1.089023 0.000000 13 H 1.089751 1.771292 0.000000 14 H 1.086471 1.764903 1.769339 0.000000 15 C 4.979325 5.078835 5.065445 5.937557 0.000000 16 H 5.197026 5.464917 5.088482 6.140549 1.088168 17 H 4.970607 4.874466 4.996435 6.005331 1.088515 18 H 5.923178 5.986446 6.095660 6.840171 1.087914 19 O 4.287596 4.143503 4.857847 5.074544 2.334152 20 O 4.312538 4.187726 5.107854 4.864806 3.522724 21 O 2.426271 3.362837 2.720637 2.666090 4.405260 22 O 2.878319 3.813226 3.364754 2.543752 5.722478 23 H 3.617184 4.452729 4.197458 3.347698 5.754473 16 17 18 19 20 16 H 0.000000 17 H 1.766471 0.000000 18 H 1.766494 1.768744 0.000000 19 O 3.307953 2.558313 2.570773 0.000000 20 O 4.406148 3.843449 3.679508 1.295857 0.000000 21 O 4.380055 4.916739 5.196842 4.098851 4.051061 22 O 5.764938 6.235959 6.439467 5.043387 4.657100 23 H 5.848682 6.385306 6.333504 4.952510 4.421411 21 22 23 21 O 0.000000 22 O 1.423005 0.000000 23 H 1.869066 0.960410 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.446792 -1.880029 0.254183 2 6 0 -1.165373 -1.502904 -0.463761 3 1 0 -0.797470 -1.725580 -1.462845 4 1 0 -2.115676 -2.012465 -0.314014 5 6 0 -1.353416 -0.007823 -0.328702 6 6 0 -0.100500 0.836741 -0.574744 7 1 0 -0.341994 1.862085 -0.294277 8 1 0 0.093872 0.847971 -1.649304 9 6 0 1.195407 0.447930 0.124477 10 1 0 0.986731 0.041214 1.114741 11 6 0 2.146464 1.622540 0.231860 12 1 0 1.733468 2.376818 0.900044 13 1 0 2.307414 2.072037 -0.747734 14 1 0 3.104092 1.298317 0.629662 15 6 0 -2.482288 0.490495 -1.212716 16 1 0 -2.227313 0.325936 -2.257713 17 1 0 -2.652242 1.555085 -1.062284 18 1 0 -3.403693 -0.044598 -0.993065 19 8 0 -1.858123 0.314702 1.029555 20 8 0 -1.274645 -0.323078 1.994974 21 8 0 1.754910 -0.591073 -0.681044 22 8 0 2.857863 -1.158168 0.016696 23 1 0 2.477809 -1.977731 0.342677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9109036 0.8018003 0.7935212 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 604.2368727758 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 = 604.2211822289 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995688 0.091951 0.012274 -0.000600 Ang= 10.65 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) = -537.184135023 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001031590 -0.000855895 -0.000889775 2 6 -0.000735197 0.000486946 0.000340187 3 1 -0.000174015 0.000020903 0.000691211 4 1 0.000319128 -0.000610169 -0.000241156 5 6 0.000474162 0.000163562 -0.000080034 6 6 -0.000164342 -0.000158361 -0.000122403 7 1 0.000210242 0.000614949 -0.000111604 8 1 0.000038533 0.000158852 0.000631842 9 6 0.000474276 -0.000240711 -0.000186427 10 1 0.000283660 -0.000909779 -0.001185242 11 6 -0.000276486 0.000129247 -0.000564317 12 1 0.000129338 0.000523146 -0.000605635 13 1 -0.000154355 0.000494962 0.000586148 14 1 -0.000783052 -0.000222574 -0.000141776 15 6 0.000417973 0.000331446 0.000496676 16 1 -0.000022811 0.000053891 0.000656012 17 1 0.000271812 0.000768773 -0.000163223 18 1 0.000699399 -0.000199124 -0.000132547 19 8 0.000520250 0.000993538 0.000738210 20 8 -0.001635804 -0.000794281 -0.000497420 21 8 0.000696094 -0.001113544 0.000637701 22 8 -0.000561476 0.002475090 0.000541181 23 1 0.001004263 -0.002110866 -0.000397610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475090 RMS 0.000688946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004498002 RMS 0.000847749 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= -1.71D-04 DEPred=-4.35D-04 R= 3.92D-01 Trust test= 3.92D-01 RLast= 2.43D-01 DXMaxT set to 4.84D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00292 0.00366 0.00387 0.00405 Eigenvalues --- 0.00449 0.00554 0.01104 0.02931 0.03889 Eigenvalues --- 0.04238 0.04709 0.04987 0.05573 0.05599 Eigenvalues --- 0.05655 0.05705 0.05713 0.05840 0.06178 Eigenvalues --- 0.07396 0.07480 0.09292 0.12823 0.14472 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16077 0.16343 Eigenvalues --- 0.16351 0.17010 0.19592 0.21452 0.24766 Eigenvalues --- 0.27051 0.28759 0.29309 0.29650 0.29846 Eigenvalues --- 0.30918 0.33553 0.33861 0.34048 0.34054 Eigenvalues --- 0.34109 0.34185 0.34200 0.34246 0.34270 Eigenvalues --- 0.34383 0.34411 0.34692 0.36719 0.38705 Eigenvalues --- 0.40057 0.53613 0.58140 RFO step: Lambda=-1.97631081D-04 EMin= 2.28944455D-03 Quartic linear search produced a step of -0.37124. Iteration 1 RMS(Cart)= 0.02940975 RMS(Int)= 0.00081518 Iteration 2 RMS(Cart)= 0.00087560 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04756 0.00161 0.00118 0.00093 0.00211 2.04967 R2 2.05547 0.00071 0.00095 -0.00021 0.00074 2.05621 R3 2.05724 0.00059 0.00073 -0.00005 0.00068 2.05792 R4 2.85897 0.00106 -0.00051 0.00322 0.00270 2.86167 R5 2.89296 -0.00100 -0.00221 0.00182 -0.00039 2.89257 R6 2.86850 0.00187 0.00011 0.00389 0.00400 2.87250 R7 2.80522 -0.00057 0.00237 -0.00466 -0.00229 2.80293 R8 2.05998 0.00063 0.00078 -0.00008 0.00071 2.06069 R9 2.06369 0.00064 0.00080 -0.00007 0.00073 2.06441 R10 2.87801 0.00012 -0.00095 0.00209 0.00115 2.87916 R11 2.06109 0.00152 0.00052 0.00191 0.00244 2.06353 R12 2.86326 0.00153 0.00044 0.00262 0.00306 2.86632 R13 2.70002 0.00058 0.00178 -0.00178 -0.00001 2.70001 R14 2.05795 0.00079 0.00088 0.00007 0.00095 2.05891 R15 2.05933 0.00078 0.00079 0.00020 0.00098 2.06031 R16 2.05313 0.00082 0.00074 0.00032 0.00106 2.05420 R17 2.05634 0.00065 0.00087 -0.00017 0.00070 2.05704 R18 2.05700 0.00081 0.00075 0.00030 0.00105 2.05804 R19 2.05586 0.00071 0.00072 0.00018 0.00090 2.05676 R20 2.44881 0.00158 0.00464 -0.00576 -0.00112 2.44770 R21 2.68909 -0.00058 0.00590 -0.01017 -0.00427 2.68482 R22 1.81491 0.00237 0.00176 0.00006 0.00182 1.81673 A1 1.88919 0.00002 0.00024 -0.00046 -0.00022 1.88897 A2 1.90166 -0.00030 0.00089 -0.00310 -0.00221 1.89944 A3 1.94683 -0.00001 -0.00147 0.00218 0.00072 1.94754 A4 1.90263 -0.00005 0.00027 -0.00012 0.00015 1.90278 A5 1.90323 -0.00006 -0.00016 0.00032 0.00016 1.90340 A6 1.91960 0.00040 0.00026 0.00112 0.00137 1.92098 A7 2.01431 -0.00147 -0.00253 -0.00401 -0.00654 2.00776 A8 1.94428 0.00050 0.00320 0.00063 0.00384 1.94812 A9 1.91628 0.00038 -0.00161 0.00094 -0.00070 1.91558 A10 1.91128 0.00114 0.00272 0.00240 0.00513 1.91641 A11 1.88121 -0.00056 -0.00199 -0.00397 -0.00598 1.87523 A12 1.78103 0.00017 0.00030 0.00496 0.00526 1.78629 A13 1.87156 0.00153 0.00264 0.00080 0.00345 1.87501 A14 1.88545 0.00106 -0.00033 0.00081 0.00047 1.88592 A15 2.07347 -0.00450 -0.00528 -0.00431 -0.00959 2.06388 A16 1.85764 -0.00068 0.00160 -0.00107 0.00053 1.85816 A17 1.88653 0.00136 0.00035 0.00411 0.00446 1.89099 A18 1.87857 0.00150 0.00166 -0.00012 0.00154 1.88010 A19 1.92756 -0.00005 0.00109 -0.00229 -0.00120 1.92637 A20 1.94844 0.00118 0.00033 0.00374 0.00408 1.95251 A21 1.83384 -0.00162 -0.00414 0.00073 -0.00341 1.83042 A22 1.92285 -0.00049 0.00207 -0.00292 -0.00084 1.92202 A23 1.89191 0.00009 -0.00038 -0.00156 -0.00194 1.88997 A24 1.93681 0.00084 0.00072 0.00233 0.00306 1.93987 A25 1.92025 0.00024 0.00007 0.00100 0.00107 1.92132 A26 1.92705 0.00003 0.00072 -0.00113 -0.00040 1.92664 A27 1.92608 0.00006 -0.00127 0.00227 0.00100 1.92708 A28 1.89849 -0.00012 0.00025 -0.00075 -0.00051 1.89798 A29 1.89263 -0.00012 0.00027 -0.00072 -0.00045 1.89218 A30 1.89868 -0.00011 -0.00003 -0.00072 -0.00075 1.89793 A31 1.91279 0.00009 -0.00032 0.00104 0.00071 1.91351 A32 1.93553 0.00022 0.00038 0.00021 0.00058 1.93611 A33 1.92923 0.00013 -0.00056 0.00138 0.00082 1.93005 A34 1.89357 -0.00014 0.00026 -0.00090 -0.00064 1.89293 A35 1.89438 -0.00009 0.00022 -0.00064 -0.00042 1.89396 A36 1.89748 -0.00022 0.00005 -0.00116 -0.00112 1.89636 A37 2.00606 -0.00191 -0.00704 0.00715 0.00012 2.00618 A38 1.89324 -0.00025 -0.00675 0.01063 0.00389 1.89712 A39 1.77193 -0.00013 -0.00873 0.01397 0.00524 1.77717 D1 1.07207 -0.00080 -0.00501 -0.00785 -0.01286 1.05921 D2 -3.01759 0.00000 -0.00056 -0.00730 -0.00786 -3.02545 D3 -1.05779 0.00070 0.00064 -0.00044 0.00021 -1.05758 D4 -1.01353 -0.00078 -0.00429 -0.00884 -0.01313 -1.02667 D5 1.18000 0.00002 0.00016 -0.00829 -0.00813 1.17186 D6 3.13979 0.00072 0.00136 -0.00143 -0.00006 3.13973 D7 -3.09905 -0.00091 -0.00468 -0.00957 -0.01425 -3.11329 D8 -0.90552 -0.00011 -0.00023 -0.00902 -0.00925 -0.91477 D9 1.05428 0.00059 0.00097 -0.00215 -0.00117 1.05310 D10 -2.99068 0.00062 -0.01396 0.01267 -0.00130 -2.99197 D11 1.29656 0.00013 -0.01698 0.01312 -0.00386 1.29269 D12 -0.84763 0.00051 -0.01507 0.01579 0.00071 -0.84691 D13 1.08214 0.00013 -0.01864 0.01295 -0.00570 1.07644 D14 -0.91382 -0.00036 -0.02166 0.01340 -0.00826 -0.92208 D15 -3.05800 0.00002 -0.01975 0.01607 -0.00369 -3.06168 D16 -0.84213 -0.00033 -0.01929 0.00803 -0.01124 -0.85338 D17 -2.83809 -0.00082 -0.02231 0.00848 -0.01381 -2.85190 D18 1.30092 -0.00044 -0.02040 0.01115 -0.00923 1.29168 D19 -1.11428 0.00051 -0.00115 0.00923 0.00808 -1.10620 D20 3.07874 0.00049 -0.00150 0.00955 0.00805 3.08679 D21 0.97294 0.00053 -0.00143 0.00996 0.00853 0.98146 D22 1.13522 -0.00015 0.00017 0.00630 0.00646 1.14168 D23 -0.95494 -0.00017 -0.00018 0.00662 0.00643 -0.94851 D24 -3.06074 -0.00012 -0.00012 0.00703 0.00690 -3.05384 D25 3.12513 -0.00025 -0.00086 0.00514 0.00428 3.12941 D26 1.03497 -0.00027 -0.00122 0.00546 0.00425 1.03921 D27 -1.07083 -0.00023 -0.00115 0.00586 0.00472 -1.06611 D28 0.75965 -0.00044 0.00526 0.07159 0.07684 0.83650 D29 -1.44767 0.00153 0.01081 0.07872 0.08952 -1.35815 D30 2.82349 0.00039 0.00839 0.07531 0.08371 2.90721 D31 -0.60261 -0.00001 -0.02006 -0.00025 -0.02030 -0.62291 D32 -2.74831 -0.00017 -0.02374 0.00251 -0.02123 -2.76953 D33 1.43405 -0.00082 -0.02225 -0.00279 -0.02503 1.40902 D34 1.53298 -0.00008 -0.02005 0.00119 -0.01887 1.51411 D35 -0.61271 -0.00024 -0.02374 0.00395 -0.01980 -0.63251 D36 -2.71355 -0.00089 -0.02225 -0.00135 -0.02360 -2.73714 D37 -2.75021 0.00057 -0.01716 0.00194 -0.01523 -2.76544 D38 1.38728 0.00041 -0.02085 0.00469 -0.01616 1.37112 D39 -0.71355 -0.00024 -0.01936 -0.00060 -0.01996 -0.73351 D40 1.16586 0.00039 0.00377 -0.00176 0.00201 1.16787 D41 -0.92983 0.00037 0.00296 -0.00074 0.00221 -0.92762 D42 -3.02952 0.00044 0.00335 -0.00058 0.00276 -3.02676 D43 -0.98251 -0.00001 0.00065 0.00065 0.00129 -0.98122 D44 -3.07820 -0.00004 -0.00016 0.00166 0.00150 -3.07670 D45 1.10529 0.00003 0.00023 0.00182 0.00205 1.10734 D46 -3.07795 -0.00034 -0.00071 0.00300 0.00229 -3.07566 D47 1.10954 -0.00037 -0.00153 0.00402 0.00250 1.11204 D48 -0.99015 -0.00030 -0.00113 0.00417 0.00305 -0.98710 D49 -2.98053 0.00058 -0.00592 0.01184 0.00592 -2.97460 D50 -0.91960 -0.00028 -0.00698 0.00882 0.00184 -0.91776 D51 1.19416 -0.00031 -0.00421 0.00564 0.00144 1.19560 D52 1.79975 -0.00009 0.00941 -0.02187 -0.01246 1.78729 Item Value Threshold Converged? Maximum Force 0.004498 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.166171 0.001800 NO RMS Displacement 0.029322 0.001200 NO Predicted change in Energy=-1.831722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.425700 -1.857822 0.185454 2 6 0 1.178536 -1.341062 0.770807 3 1 0 0.853373 -1.329018 1.809115 4 1 0 2.116876 -1.889064 0.699073 5 6 0 1.371651 0.084086 0.296613 6 6 0 0.127177 0.970802 0.386096 7 1 0 0.356614 1.907954 -0.122067 8 1 0 -0.035909 1.220332 1.437079 9 6 0 -1.184184 0.431537 -0.171432 10 1 0 -0.998856 -0.172083 -1.062329 11 6 0 -2.163193 1.545370 -0.490136 12 1 0 -1.788490 2.147541 -1.317213 13 1 0 -2.301023 2.189960 0.378309 14 1 0 -3.127503 1.132515 -0.775267 15 6 0 2.535683 0.757287 1.005428 16 1 0 2.322804 0.829934 2.070472 17 1 0 2.699312 1.761579 0.617230 18 1 0 3.449092 0.180201 0.874101 19 8 0 1.817920 0.085649 -1.117905 20 8 0 1.129642 -0.675008 -1.908720 21 8 0 -1.693433 -0.425007 0.852493 22 8 0 -2.802456 -1.145656 0.333601 23 1 0 -2.413787 -2.007842 0.160939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084639 0.000000 3 H 1.760345 1.088098 0.000000 4 H 1.767727 1.089007 1.772650 0.000000 5 C 2.162912 1.514331 2.133808 2.147244 0.000000 6 C 2.851401 2.568671 2.800270 3.497955 1.530682 7 H 3.778944 3.468268 3.801870 4.264990 2.128870 8 H 3.354800 2.911963 2.725512 3.853243 2.138444 9 C 2.821393 3.100381 3.342717 4.127950 2.621465 10 H 2.535358 3.077001 3.607553 3.969679 2.744385 11 C 4.329030 4.592234 4.759025 5.615028 3.905054 12 H 4.817010 5.033232 5.370272 5.967535 4.104726 13 H 4.884338 4.972876 4.937674 6.021558 4.234373 14 H 4.742399 5.201047 5.346545 6.229537 4.742416 15 C 3.458783 2.509973 2.797990 2.696744 1.520062 16 H 3.791613 2.776995 2.624616 3.052227 2.146522 17 H 4.296022 3.458717 3.792080 3.697719 2.163206 18 H 3.710616 2.735020 3.144797 2.467244 2.158354 19 O 2.722885 2.451847 3.391029 2.700051 1.483247 20 O 2.506022 2.761501 3.785016 3.041241 2.344843 21 O 2.643601 3.015632 2.866807 4.084784 3.156409 22 O 3.309096 4.009691 3.946624 4.988592 4.351643 23 H 2.843553 3.704230 3.721776 4.564056 4.327137 6 7 8 9 10 6 C 0.000000 7 H 1.090470 0.000000 8 H 1.092441 1.748666 0.000000 9 C 1.523585 2.134550 2.127919 0.000000 10 H 2.161497 2.654797 3.018795 1.091971 0.000000 11 C 2.518671 2.572230 2.888796 1.516791 2.152377 12 H 2.820595 2.467235 3.393727 2.150040 2.463563 13 H 2.717087 2.718996 2.681774 2.154436 3.057830 14 H 3.459458 3.628643 3.802649 2.152318 2.513069 15 C 2.496009 2.709911 2.648361 3.915165 4.199084 16 H 2.770874 3.136121 2.473282 4.181366 4.674602 17 H 2.700857 2.460938 2.906292 4.180017 4.498489 18 H 3.449394 3.679796 3.680224 4.756422 4.863959 19 O 2.429841 2.539273 3.354420 3.166714 2.829088 20 O 2.996632 3.234408 4.018108 3.097806 2.345168 21 O 2.341031 3.255022 2.407543 1.428784 2.052547 22 O 3.614539 4.417226 3.803859 2.315469 2.479806 23 H 3.921672 4.805068 4.207605 2.751902 2.620769 11 12 13 14 15 11 C 0.000000 12 H 1.089527 0.000000 13 H 1.090271 1.771802 0.000000 14 H 1.087034 1.765485 1.769745 0.000000 15 C 4.993717 5.101562 5.083262 5.948389 0.000000 16 H 5.214665 5.487735 5.108117 6.155943 1.088537 17 H 4.991689 4.902183 5.024335 6.023831 1.089070 18 H 5.934860 6.008706 6.111363 6.846817 1.088389 19 O 4.286506 4.159004 4.861324 5.066610 2.339834 20 O 4.217252 4.102701 5.020757 4.761841 3.538457 21 O 2.430166 3.366699 2.726182 2.670586 4.393931 22 O 2.885969 3.820793 3.373391 2.554467 5.706861 23 H 3.621051 4.454564 4.204938 3.353761 5.732046 16 17 18 19 20 16 H 0.000000 17 H 1.766814 0.000000 18 H 1.766912 1.768872 0.000000 19 O 3.312796 2.568324 2.576383 0.000000 20 O 4.418422 3.844638 3.722274 1.295266 0.000000 21 O 4.380469 4.912506 5.178060 4.058675 3.956836 22 O 5.760900 6.229117 6.413414 4.997084 4.550923 23 H 5.842481 6.368714 6.298371 4.891370 4.314606 21 22 23 21 O 0.000000 22 O 1.420745 0.000000 23 H 1.871503 0.961374 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.401194 -1.855947 0.351407 2 6 0 -1.145221 -1.534456 -0.369363 3 1 0 -0.797177 -1.808631 -1.363169 4 1 0 -2.080209 -2.053991 -0.164873 5 6 0 -1.360994 -0.036496 -0.316851 6 6 0 -0.122458 0.807647 -0.627401 7 1 0 -0.371129 1.846121 -0.406358 8 1 0 0.061807 0.755569 -1.702929 9 6 0 1.180747 0.464823 0.083542 10 1 0 0.980827 0.131885 1.104123 11 6 0 2.142880 1.637339 0.096170 12 1 0 1.744759 2.441348 0.714342 13 1 0 2.294466 2.015204 -0.915230 14 1 0 3.104107 1.334669 0.503696 15 6 0 -2.514693 0.394711 -1.207708 16 1 0 -2.278826 0.169615 -2.246270 17 1 0 -2.695482 1.465031 -1.119360 18 1 0 -3.425832 -0.135716 -0.937406 19 8 0 -1.838587 0.354227 1.031949 20 8 0 -1.161581 -0.144860 2.016982 21 8 0 1.719924 -0.636498 -0.649808 22 8 0 2.823256 -1.167170 0.070997 23 1 0 2.438225 -1.952158 0.470730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9089774 0.8145995 0.8042931 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 605.7540062089 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 = 605.7382693508 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999365 0.034774 -0.007684 -0.000986 Ang= 4.08 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) = -537.184235974 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000520571 -0.000199457 -0.000597990 2 6 0.000338566 0.000045917 -0.000095700 3 1 -0.000183548 -0.000152856 0.000312413 4 1 0.000442219 -0.000243463 -0.000051280 5 6 -0.000781793 0.000390439 -0.000463873 6 6 -0.000555376 -0.000100467 0.000544578 7 1 0.000006551 0.000296665 -0.000195263 8 1 -0.000065649 0.000145842 0.000429554 9 6 -0.000433843 -0.000332984 -0.001317755 10 1 -0.000008286 0.000105832 -0.000032036 11 6 0.000170576 0.000043204 0.000216633 12 1 0.000148200 0.000242215 -0.000340272 13 1 -0.000194934 0.000390050 0.000331570 14 1 -0.000365992 -0.000285650 -0.000052277 15 6 -0.000140467 -0.000211773 -0.000520594 16 1 -0.000177790 -0.000122716 0.000310866 17 1 0.000068574 0.000385433 -0.000144891 18 1 0.000384496 -0.000212392 -0.000102476 19 8 0.002730822 0.001688423 0.001116489 20 8 -0.001125533 -0.001978509 -0.000516536 21 8 0.000648918 -0.000278662 0.001617441 22 8 -0.001462839 0.001529963 -0.000251133 23 1 0.001077698 -0.001145051 -0.000197469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730822 RMS 0.000702034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074770 RMS 0.000488774 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= -1.01D-04 DEPred=-1.83D-04 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.1393D-01 4.9284D-01 Trust test= 5.51D-01 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00201 0.00323 0.00363 0.00404 0.00440 Eigenvalues --- 0.00536 0.00627 0.01114 0.02934 0.03881 Eigenvalues --- 0.04260 0.04717 0.05056 0.05566 0.05571 Eigenvalues --- 0.05656 0.05701 0.05706 0.05832 0.06418 Eigenvalues --- 0.07422 0.07942 0.09210 0.12674 0.14549 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16027 0.16038 0.16382 Eigenvalues --- 0.16996 0.17729 0.19339 0.23469 0.25399 Eigenvalues --- 0.27428 0.28801 0.28980 0.29745 0.29893 Eigenvalues --- 0.31713 0.33573 0.33856 0.34054 0.34059 Eigenvalues --- 0.34104 0.34185 0.34212 0.34243 0.34272 Eigenvalues --- 0.34387 0.34564 0.34755 0.35631 0.38300 Eigenvalues --- 0.39826 0.53206 0.59581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.33404755D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66686 0.33314 Iteration 1 RMS(Cart)= 0.02671539 RMS(Int)= 0.00022290 Iteration 2 RMS(Cart)= 0.00031109 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04967 0.00078 -0.00070 0.00259 0.00189 2.05156 R2 2.05621 0.00035 -0.00025 0.00105 0.00080 2.05701 R3 2.05792 0.00051 -0.00023 0.00123 0.00100 2.05893 R4 2.86167 0.00037 -0.00090 0.00264 0.00174 2.86341 R5 2.89257 0.00124 0.00013 0.00197 0.00210 2.89467 R6 2.87250 -0.00018 -0.00133 0.00268 0.00135 2.87385 R7 2.80293 -0.00009 0.00076 -0.00165 -0.00089 2.80204 R8 2.06069 0.00035 -0.00023 0.00102 0.00079 2.06148 R9 2.06441 0.00046 -0.00024 0.00120 0.00095 2.06537 R10 2.87916 0.00028 -0.00038 0.00142 0.00104 2.88020 R11 2.06353 -0.00003 -0.00081 0.00173 0.00092 2.06445 R12 2.86632 0.00041 -0.00102 0.00294 0.00192 2.86824 R13 2.70001 0.00068 0.00000 0.00091 0.00091 2.70092 R14 2.05891 0.00044 -0.00032 0.00134 0.00102 2.05993 R15 2.06031 0.00052 -0.00033 0.00147 0.00114 2.06145 R16 2.05420 0.00045 -0.00035 0.00142 0.00106 2.05526 R17 2.05704 0.00033 -0.00023 0.00100 0.00076 2.05780 R18 2.05804 0.00042 -0.00035 0.00137 0.00102 2.05906 R19 2.05676 0.00045 -0.00030 0.00130 0.00100 2.05776 R20 2.44770 0.00207 0.00037 0.00090 0.00127 2.44897 R21 2.68482 0.00027 0.00142 -0.00257 -0.00114 2.68368 R22 1.81673 0.00150 -0.00061 0.00274 0.00213 1.81887 A1 1.88897 0.00003 0.00007 -0.00008 -0.00001 1.88897 A2 1.89944 0.00012 0.00074 -0.00169 -0.00096 1.89849 A3 1.94754 -0.00041 -0.00024 -0.00085 -0.00109 1.94645 A4 1.90278 -0.00005 -0.00005 0.00036 0.00031 1.90309 A5 1.90340 0.00032 -0.00005 0.00130 0.00125 1.90464 A6 1.92098 0.00000 -0.00046 0.00097 0.00051 1.92149 A7 2.00776 -0.00009 0.00218 -0.00392 -0.00173 2.00603 A8 1.94812 0.00056 -0.00128 0.00280 0.00151 1.94963 A9 1.91558 -0.00077 0.00023 -0.00375 -0.00349 1.91208 A10 1.91641 -0.00044 -0.00171 0.00297 0.00126 1.91767 A11 1.87523 0.00113 0.00199 0.00120 0.00320 1.87844 A12 1.78629 -0.00041 -0.00175 0.00116 -0.00060 1.78569 A13 1.87501 -0.00027 -0.00115 0.00272 0.00157 1.87658 A14 1.88592 -0.00025 -0.00016 -0.00077 -0.00092 1.88499 A15 2.06388 0.00096 0.00320 -0.00443 -0.00124 2.06264 A16 1.85816 0.00013 -0.00018 -0.00014 -0.00031 1.85786 A17 1.89099 -0.00017 -0.00149 0.00377 0.00228 1.89327 A18 1.88010 -0.00044 -0.00051 -0.00082 -0.00132 1.87878 A19 1.92637 0.00011 0.00040 0.00011 0.00051 1.92688 A20 1.95251 0.00020 -0.00136 0.00285 0.00149 1.95400 A21 1.83042 -0.00047 0.00114 -0.00445 -0.00331 1.82711 A22 1.92202 -0.00011 0.00028 -0.00022 0.00006 1.92208 A23 1.88997 0.00022 0.00065 -0.00003 0.00062 1.89059 A24 1.93987 0.00003 -0.00102 0.00152 0.00050 1.94037 A25 1.92132 0.00000 -0.00036 0.00083 0.00048 1.92179 A26 1.92664 0.00029 0.00013 0.00065 0.00078 1.92742 A27 1.92708 -0.00024 -0.00033 -0.00010 -0.00043 1.92665 A28 1.89798 -0.00009 0.00017 -0.00038 -0.00021 1.89777 A29 1.89218 0.00008 0.00015 -0.00026 -0.00011 1.89207 A30 1.89793 -0.00005 0.00025 -0.00077 -0.00053 1.89741 A31 1.91351 -0.00024 -0.00024 -0.00023 -0.00047 1.91304 A32 1.93611 0.00006 -0.00019 0.00067 0.00048 1.93659 A33 1.93005 0.00002 -0.00027 0.00065 0.00038 1.93043 A34 1.89293 0.00011 0.00021 -0.00013 0.00009 1.89302 A35 1.89396 0.00008 0.00014 -0.00021 -0.00007 1.89389 A36 1.89636 -0.00002 0.00037 -0.00079 -0.00042 1.89594 A37 2.00618 -0.00195 -0.00004 -0.00341 -0.00345 2.00273 A38 1.89712 -0.00127 -0.00130 0.00055 -0.00075 1.89638 A39 1.77717 -0.00092 -0.00174 0.00122 -0.00052 1.77665 D1 1.05921 0.00041 0.00428 -0.00386 0.00043 1.05964 D2 -3.02545 0.00022 0.00262 -0.00059 0.00203 -3.02342 D3 -1.05758 -0.00042 -0.00007 0.00019 0.00012 -1.05746 D4 -1.02667 0.00041 0.00438 -0.00408 0.00030 -1.02637 D5 1.17186 0.00022 0.00271 -0.00081 0.00190 1.17377 D6 3.13973 -0.00041 0.00002 -0.00003 -0.00001 3.13972 D7 -3.11329 0.00029 0.00475 -0.00590 -0.00115 -3.11445 D8 -0.91477 0.00009 0.00308 -0.00263 0.00045 -0.91432 D9 1.05310 -0.00054 0.00039 -0.00185 -0.00146 1.05164 D10 -2.99197 0.00021 0.00043 0.03344 0.03388 -2.95810 D11 1.29269 0.00033 0.00129 0.03261 0.03391 1.32660 D12 -0.84691 0.00044 -0.00024 0.03760 0.03737 -0.80954 D13 1.07644 -0.00011 0.00190 0.03023 0.03213 1.10857 D14 -0.92208 0.00000 0.00275 0.02940 0.03216 -0.88992 D15 -3.06168 0.00012 0.00123 0.03439 0.03562 -3.02606 D16 -0.85338 0.00001 0.00375 0.02688 0.03062 -0.82276 D17 -2.85190 0.00012 0.00460 0.02605 0.03064 -2.82125 D18 1.29168 0.00024 0.00308 0.03104 0.03411 1.32579 D19 -1.10620 -0.00024 -0.00269 0.00802 0.00533 -1.10087 D20 3.08679 -0.00025 -0.00268 0.00791 0.00523 3.09202 D21 0.98146 -0.00027 -0.00284 0.00802 0.00518 0.98665 D22 1.14168 -0.00027 -0.00215 0.00736 0.00521 1.14689 D23 -0.94851 -0.00028 -0.00214 0.00725 0.00511 -0.94341 D24 -3.05384 -0.00031 -0.00230 0.00736 0.00507 -3.04877 D25 3.12941 0.00064 -0.00142 0.01048 0.00906 3.13846 D26 1.03921 0.00063 -0.00141 0.01037 0.00895 1.04817 D27 -1.06611 0.00060 -0.00157 0.01049 0.00891 -1.05720 D28 0.83650 -0.00051 -0.02560 -0.01951 -0.04511 0.79138 D29 -1.35815 -0.00065 -0.02982 -0.01302 -0.04284 -1.40099 D30 2.90721 -0.00042 -0.02789 -0.01735 -0.04524 2.86197 D31 -0.62291 -0.00005 0.00676 -0.00986 -0.00310 -0.62601 D32 -2.76953 -0.00013 0.00707 -0.01167 -0.00459 -2.77413 D33 1.40902 0.00002 0.00834 -0.01227 -0.00394 1.40509 D34 1.51411 0.00014 0.00629 -0.00625 0.00004 1.51415 D35 -0.63251 0.00006 0.00660 -0.00805 -0.00145 -0.63397 D36 -2.73714 0.00020 0.00786 -0.00866 -0.00080 -2.73794 D37 -2.76544 -0.00002 0.00507 -0.00492 0.00015 -2.76529 D38 1.37112 -0.00010 0.00538 -0.00672 -0.00134 1.36978 D39 -0.73351 0.00004 0.00665 -0.00733 -0.00068 -0.73419 D40 1.16787 0.00026 -0.00067 0.00393 0.00326 1.17113 D41 -0.92762 0.00019 -0.00074 0.00346 0.00272 -0.92489 D42 -3.02676 0.00021 -0.00092 0.00407 0.00315 -3.02360 D43 -0.98122 0.00006 -0.00043 0.00195 0.00152 -0.97970 D44 -3.07670 -0.00002 -0.00050 0.00148 0.00098 -3.07572 D45 1.10734 0.00001 -0.00068 0.00209 0.00141 1.10875 D46 -3.07566 -0.00017 -0.00076 0.00115 0.00038 -3.07528 D47 1.11204 -0.00025 -0.00083 0.00068 -0.00015 1.11188 D48 -0.98710 -0.00022 -0.00102 0.00129 0.00027 -0.98683 D49 -2.97460 -0.00006 -0.00197 0.00144 -0.00053 -2.97513 D50 -0.91776 -0.00007 -0.00061 -0.00073 -0.00135 -0.91910 D51 1.19560 -0.00004 -0.00048 -0.00008 -0.00056 1.19504 D52 1.78729 -0.00019 0.00415 -0.02734 -0.02319 1.76410 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.115278 0.001800 NO RMS Displacement 0.026762 0.001200 NO Predicted change in Energy=-8.378371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.419381 -1.845251 0.138584 2 6 0 1.166348 -1.340111 0.743134 3 1 0 0.825264 -1.341030 1.776837 4 1 0 2.102977 -1.892834 0.677431 5 6 0 1.373450 0.090859 0.289894 6 6 0 0.129706 0.981114 0.373170 7 1 0 0.356240 1.911526 -0.149374 8 1 0 -0.026843 1.245481 1.422042 9 6 0 -1.185833 0.432139 -0.166247 10 1 0 -1.007259 -0.184729 -1.050016 11 6 0 -2.171512 1.539248 -0.492566 12 1 0 -1.807332 2.129438 -1.333576 13 1 0 -2.302665 2.197963 0.367026 14 1 0 -3.138111 1.119052 -0.760870 15 6 0 2.531544 0.750739 1.022103 16 1 0 2.306951 0.806412 2.086177 17 1 0 2.701496 1.761370 0.651980 18 1 0 3.445958 0.174088 0.891464 19 8 0 1.840939 0.103036 -1.117208 20 8 0 1.190644 -0.687660 -1.911795 21 8 0 -1.681886 -0.409898 0.876682 22 8 0 -2.794222 -1.140184 0.380509 23 1 0 -2.399691 -1.998582 0.196359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085637 0.000000 3 H 1.761492 1.088523 0.000000 4 H 1.768365 1.089538 1.773621 0.000000 5 C 2.163715 1.515253 2.135841 2.148821 0.000000 6 C 2.850839 2.568966 2.801149 3.499421 1.531792 7 H 3.768326 3.467851 3.809120 4.267066 2.131314 8 H 3.376241 2.927440 2.746271 3.865177 2.139095 9 C 2.802881 3.082305 3.311226 4.115041 2.621920 10 H 2.491065 3.045466 3.561779 3.946550 2.745739 11 C 4.308818 4.578097 4.735701 5.605295 3.908558 12 H 4.787866 5.019290 5.352512 5.959307 4.112035 13 H 4.879477 4.969253 4.929095 6.020020 4.237883 14 H 4.717188 5.180529 5.310396 6.213627 4.745046 15 C 3.461359 2.512616 2.802948 2.700176 1.520775 16 H 3.793067 2.777103 2.627279 3.051573 2.147108 17 H 4.298760 3.461816 3.796109 3.702982 2.164583 18 H 3.715471 2.740697 3.153967 2.474182 2.159654 19 O 2.719128 2.449207 3.390047 2.696829 1.482778 20 O 2.477683 2.734032 3.763828 2.998147 2.342423 21 O 2.649595 2.999262 2.821894 4.069888 3.151215 22 O 3.298923 3.982158 3.884681 4.963587 4.346627 23 H 2.823830 3.667313 3.651112 4.529529 4.314059 6 7 8 9 10 6 C 0.000000 7 H 1.090888 0.000000 8 H 1.092946 1.749205 0.000000 9 C 1.524135 2.137021 2.127779 0.000000 10 H 2.162715 2.657926 3.019567 1.092457 0.000000 11 C 2.521233 2.577964 2.889919 1.517807 2.153679 12 H 2.825552 2.476058 3.397787 2.151683 2.464933 13 H 2.719777 2.723690 2.683216 2.156345 3.059951 14 H 3.461748 3.634890 3.802773 2.153326 2.514753 15 C 2.498603 2.729787 2.636297 3.915683 4.206175 16 H 2.775844 3.166108 2.465857 4.172893 4.669267 17 H 2.701970 2.482930 2.881487 4.188995 4.520946 18 H 3.452166 3.694373 3.672838 4.758028 4.871266 19 O 2.433221 2.532128 3.352846 3.189668 2.863486 20 O 3.021831 3.249327 4.041506 3.154129 2.413789 21 O 2.338868 3.255113 2.403511 1.429264 2.053774 22 O 3.612384 4.418045 3.799287 2.314749 2.480431 23 H 3.912506 4.796210 4.201982 2.741048 2.604301 11 12 13 14 15 11 C 0.000000 12 H 1.090068 0.000000 13 H 1.090873 1.772596 0.000000 14 H 1.087596 1.766308 1.770358 0.000000 15 C 5.003470 5.126001 5.088532 5.954800 0.000000 16 H 5.219540 5.511119 5.112773 6.152408 1.088942 17 H 5.010542 4.940389 5.031246 6.042328 1.089609 18 H 5.944340 6.030859 6.117006 6.853695 1.088920 19 O 4.307278 4.178876 4.874538 5.094134 2.339467 20 O 4.275210 4.154304 5.071789 4.829799 3.531963 21 O 2.431819 3.368858 2.728746 2.672051 4.372782 22 O 2.886068 3.821318 3.374172 2.554438 5.687796 23 H 3.611499 4.442088 4.201134 3.343829 5.705936 16 17 18 19 20 16 H 0.000000 17 H 1.767634 0.000000 18 H 1.767628 1.769474 0.000000 19 O 3.312639 2.573064 2.572139 0.000000 20 O 4.411595 3.854006 3.699636 1.295937 0.000000 21 O 4.342017 4.896829 5.161012 4.080318 4.013002 22 O 5.720184 6.220582 6.397518 5.027273 4.619372 23 H 5.795851 6.353498 6.274973 4.911741 4.365013 21 22 23 21 O 0.000000 22 O 1.420140 0.000000 23 H 1.871363 0.962503 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.392595 -1.825920 0.420448 2 6 0 -1.120818 -1.532551 -0.329374 3 1 0 -0.743978 -1.832215 -1.305630 4 1 0 -2.056140 -2.055897 -0.133483 5 6 0 -1.351353 -0.034946 -0.324439 6 6 0 -0.110333 0.810534 -0.626797 7 1 0 -0.359973 1.849872 -0.408871 8 1 0 0.081168 0.757075 -1.701506 9 6 0 1.188614 0.464900 0.091715 10 1 0 0.982765 0.132591 1.111842 11 6 0 2.156299 1.634104 0.108544 12 1 0 1.759872 2.439861 0.726484 13 1 0 2.313687 2.012782 -0.902316 14 1 0 3.115253 1.326400 0.519141 15 6 0 -2.486851 0.362398 -1.254771 16 1 0 -2.225682 0.106083 -2.280387 17 1 0 -2.675079 1.434437 -1.204260 18 1 0 -3.402102 -0.164371 -0.989108 19 8 0 -1.867571 0.383355 1.001145 20 8 0 -1.241016 -0.128498 2.013512 21 8 0 1.725229 -0.638887 -0.640743 22 8 0 2.823592 -1.173649 0.083430 23 1 0 2.427575 -1.945894 0.499627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081937 0.8107947 0.8006830 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 605.2854739396 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 = 605.2697074135 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.006214 0.006169 0.000107 Ang= 1.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184291094 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000093895 0.000056260 -0.000080225 2 6 0.000179392 -0.000017949 0.000447057 3 1 0.000042262 -0.000025804 0.000006265 4 1 0.000156123 -0.000001363 -0.000108963 5 6 -0.000265017 -0.000297013 0.000308115 6 6 -0.000268524 0.000038717 0.000353931 7 1 0.000014916 0.000026118 -0.000090535 8 1 -0.000066849 0.000055356 0.000059841 9 6 0.000086638 0.000176482 -0.000754690 10 1 0.000072176 0.000039626 -0.000169388 11 6 0.000225480 -0.000124387 0.000146386 12 1 0.000089271 0.000008094 -0.000054538 13 1 -0.000026994 0.000049610 0.000044973 14 1 -0.000027638 -0.000155604 0.000032864 15 6 -0.000288617 -0.000174567 -0.000272245 16 1 -0.000095443 -0.000062696 0.000061428 17 1 -0.000046208 0.000102088 -0.000064163 18 1 0.000011871 -0.000087082 -0.000106883 19 8 0.001386074 0.001085208 0.000575356 20 8 -0.001107339 -0.000847446 -0.000852018 21 8 0.000477702 0.000233717 0.000896394 22 8 -0.001101393 0.000287609 -0.000416722 23 1 0.000458223 -0.000364975 0.000037760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386074 RMS 0.000395203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593880 RMS 0.000243072 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= -5.51D-05 DEPred=-8.38D-05 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.2886D-01 3.9272D-01 Trust test= 6.58D-01 RLast= 1.31D-01 DXMaxT set to 4.93D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00188 0.00339 0.00365 0.00404 0.00446 Eigenvalues --- 0.00538 0.00862 0.01114 0.03229 0.03859 Eigenvalues --- 0.04254 0.04722 0.05063 0.05533 0.05564 Eigenvalues --- 0.05652 0.05698 0.05707 0.05826 0.06710 Eigenvalues --- 0.07631 0.07996 0.09205 0.12689 0.15632 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16299 0.16470 Eigenvalues --- 0.17237 0.18443 0.19393 0.24105 0.25478 Eigenvalues --- 0.26734 0.28826 0.29308 0.29572 0.30094 Eigenvalues --- 0.32379 0.33625 0.33831 0.33983 0.34054 Eigenvalues --- 0.34073 0.34120 0.34189 0.34232 0.34255 Eigenvalues --- 0.34399 0.34499 0.34749 0.35537 0.37699 Eigenvalues --- 0.39903 0.52013 0.59779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.38480335D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72291 0.20338 0.07371 Iteration 1 RMS(Cart)= 0.01190796 RMS(Int)= 0.00004952 Iteration 2 RMS(Cart)= 0.00007113 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05156 -0.00005 -0.00068 0.00119 0.00051 2.05206 R2 2.05701 -0.00001 -0.00028 0.00058 0.00030 2.05731 R3 2.05893 0.00014 -0.00033 0.00094 0.00061 2.05954 R4 2.86341 0.00000 -0.00068 0.00108 0.00040 2.86381 R5 2.89467 0.00021 -0.00055 0.00153 0.00098 2.89565 R6 2.87385 -0.00060 -0.00067 -0.00028 -0.00095 2.87290 R7 2.80204 0.00035 0.00041 0.00039 0.00081 2.80285 R8 2.06148 0.00007 -0.00027 0.00069 0.00042 2.06190 R9 2.06537 0.00008 -0.00032 0.00081 0.00049 2.06586 R10 2.88020 -0.00019 -0.00037 0.00022 -0.00015 2.88005 R11 2.06445 0.00013 -0.00043 0.00087 0.00043 2.06488 R12 2.86824 -0.00037 -0.00076 0.00053 -0.00023 2.86801 R13 2.70092 0.00034 -0.00025 0.00127 0.00102 2.70193 R14 2.05993 0.00008 -0.00035 0.00086 0.00050 2.06043 R15 2.06145 0.00007 -0.00039 0.00090 0.00051 2.06196 R16 2.05526 0.00008 -0.00037 0.00086 0.00049 2.05575 R17 2.05780 0.00008 -0.00026 0.00070 0.00044 2.05824 R18 2.05906 0.00011 -0.00036 0.00090 0.00054 2.05960 R19 2.05776 0.00007 -0.00034 0.00081 0.00047 2.05823 R20 2.44897 0.00159 -0.00027 0.00276 0.00249 2.45146 R21 2.68368 0.00068 0.00063 0.00099 0.00162 2.68530 R22 1.81887 0.00051 -0.00073 0.00207 0.00134 1.82021 A1 1.88897 0.00006 0.00002 0.00061 0.00063 1.88960 A2 1.89849 0.00006 0.00043 -0.00078 -0.00035 1.89814 A3 1.94645 -0.00010 0.00025 -0.00117 -0.00092 1.94554 A4 1.90309 0.00005 -0.00010 0.00047 0.00038 1.90346 A5 1.90464 0.00011 -0.00036 0.00137 0.00102 1.90566 A6 1.92149 -0.00017 -0.00024 -0.00047 -0.00072 1.92077 A7 2.00603 0.00049 0.00096 0.00123 0.00219 2.00822 A8 1.94963 -0.00033 -0.00070 0.00021 -0.00049 1.94914 A9 1.91208 0.00005 0.00102 -0.00179 -0.00077 1.91131 A10 1.91767 -0.00007 -0.00073 0.00075 0.00002 1.91769 A11 1.87844 -0.00028 -0.00045 0.00035 -0.00009 1.87834 A12 1.78569 0.00009 -0.00022 -0.00105 -0.00128 1.78441 A13 1.87658 -0.00013 -0.00069 -0.00072 -0.00141 1.87517 A14 1.88499 0.00014 0.00022 0.00154 0.00176 1.88675 A15 2.06264 0.00005 0.00105 -0.00121 -0.00016 2.06248 A16 1.85786 0.00002 0.00005 0.00007 0.00011 1.85797 A17 1.89327 -0.00008 -0.00096 -0.00037 -0.00134 1.89193 A18 1.87878 0.00001 0.00025 0.00081 0.00107 1.87985 A19 1.92688 -0.00001 -0.00005 0.00055 0.00050 1.92738 A20 1.95400 0.00000 -0.00071 0.00048 -0.00024 1.95376 A21 1.82711 0.00008 0.00117 -0.00233 -0.00116 1.82595 A22 1.92208 -0.00001 0.00005 -0.00005 0.00000 1.92207 A23 1.89059 0.00017 -0.00003 0.00204 0.00202 1.89261 A24 1.94037 -0.00021 -0.00036 -0.00072 -0.00108 1.93929 A25 1.92179 -0.00007 -0.00021 0.00008 -0.00013 1.92166 A26 1.92742 0.00008 -0.00019 0.00085 0.00067 1.92809 A27 1.92665 -0.00020 0.00005 -0.00114 -0.00109 1.92556 A28 1.89777 0.00002 0.00010 0.00009 0.00019 1.89796 A29 1.89207 0.00012 0.00006 0.00033 0.00039 1.89246 A30 1.89741 0.00005 0.00020 -0.00021 -0.00001 1.89740 A31 1.91304 -0.00011 0.00008 -0.00067 -0.00059 1.91244 A32 1.93659 -0.00004 -0.00018 0.00018 0.00000 1.93659 A33 1.93043 -0.00012 -0.00017 -0.00029 -0.00046 1.92998 A34 1.89302 0.00009 0.00002 0.00041 0.00043 1.89345 A35 1.89389 0.00011 0.00005 0.00037 0.00042 1.89431 A36 1.89594 0.00009 0.00020 0.00003 0.00023 1.89617 A37 2.00273 -0.00058 0.00095 -0.00398 -0.00303 1.99970 A38 1.89638 -0.00052 -0.00008 -0.00220 -0.00228 1.89410 A39 1.77665 -0.00053 -0.00024 -0.00297 -0.00321 1.77344 D1 1.05964 0.00005 0.00083 -0.00018 0.00065 1.06029 D2 -3.02342 0.00009 0.00002 0.00207 0.00208 -3.02133 D3 -1.05746 0.00004 -0.00005 -0.00013 -0.00018 -1.05764 D4 -1.02637 -0.00003 0.00088 -0.00110 -0.00022 -1.02659 D5 1.17377 0.00000 0.00007 0.00114 0.00121 1.17498 D6 3.13972 -0.00004 0.00001 -0.00106 -0.00105 3.13867 D7 -3.11445 -0.00005 0.00137 -0.00225 -0.00088 -3.11533 D8 -0.91432 -0.00002 0.00056 0.00000 0.00055 -0.91376 D9 1.05164 -0.00007 0.00049 -0.00220 -0.00170 1.04993 D10 -2.95810 -0.00007 -0.00929 0.00800 -0.00129 -2.95939 D11 1.32660 -0.00010 -0.00911 0.00752 -0.00159 1.32501 D12 -0.80954 -0.00026 -0.01041 0.00601 -0.00439 -0.81393 D13 1.10857 0.00004 -0.00848 0.00608 -0.00240 1.10617 D14 -0.88992 0.00001 -0.00830 0.00560 -0.00270 -0.89262 D15 -3.02606 -0.00015 -0.00960 0.00409 -0.00551 -3.03157 D16 -0.82276 0.00011 -0.00765 0.00677 -0.00088 -0.82364 D17 -2.82125 0.00008 -0.00747 0.00630 -0.00118 -2.82243 D18 1.32579 -0.00008 -0.00877 0.00479 -0.00398 1.32181 D19 -1.10087 -0.00011 -0.00207 0.00537 0.00330 -1.09757 D20 3.09202 -0.00012 -0.00204 0.00519 0.00315 3.09516 D21 0.98665 -0.00011 -0.00207 0.00523 0.00316 0.98981 D22 1.14689 0.00024 -0.00192 0.00778 0.00585 1.15275 D23 -0.94341 0.00023 -0.00189 0.00759 0.00570 -0.93771 D24 -3.04877 0.00024 -0.00191 0.00763 0.00572 -3.04306 D25 3.13846 -0.00006 -0.00282 0.00796 0.00513 -3.13959 D26 1.04817 -0.00007 -0.00279 0.00777 0.00498 1.05314 D27 -1.05720 -0.00007 -0.00282 0.00781 0.00499 -1.05221 D28 0.79138 0.00045 0.00684 0.01330 0.02013 0.81152 D29 -1.40099 0.00000 0.00527 0.01270 0.01797 -1.38302 D30 2.86197 0.00014 0.00636 0.01220 0.01856 2.88053 D31 -0.62601 0.00014 0.00236 0.01390 0.01625 -0.60976 D32 -2.77413 0.00017 0.00284 0.01322 0.01606 -2.75807 D33 1.40509 0.00037 0.00294 0.01528 0.01822 1.42330 D34 1.51415 -0.00007 0.00138 0.01171 0.01309 1.52724 D35 -0.63397 -0.00004 0.00186 0.01104 0.01290 -0.62106 D36 -2.73794 0.00016 0.00196 0.01310 0.01506 -2.72288 D37 -2.76529 -0.00009 0.00108 0.01202 0.01310 -2.75219 D38 1.36978 -0.00006 0.00156 0.01135 0.01291 1.38269 D39 -0.73419 0.00014 0.00166 0.01340 0.01506 -0.71913 D40 1.17113 0.00002 -0.00105 0.00304 0.00199 1.17312 D41 -0.92489 -0.00001 -0.00092 0.00233 0.00141 -0.92348 D42 -3.02360 0.00001 -0.00108 0.00277 0.00169 -3.02191 D43 -0.97970 0.00005 -0.00052 0.00203 0.00151 -0.97819 D44 -3.07572 0.00002 -0.00038 0.00132 0.00093 -3.07479 D45 1.10875 0.00003 -0.00054 0.00176 0.00122 1.10997 D46 -3.07528 -0.00002 -0.00028 -0.00004 -0.00032 -3.07559 D47 1.11188 -0.00005 -0.00014 -0.00075 -0.00089 1.11099 D48 -0.98683 -0.00003 -0.00030 -0.00031 -0.00061 -0.98743 D49 -2.97513 -0.00007 -0.00029 -0.00228 -0.00256 -2.97770 D50 -0.91910 0.00003 0.00024 -0.00187 -0.00163 -0.92074 D51 1.19504 0.00000 0.00005 -0.00104 -0.00099 1.19405 D52 1.76410 0.00008 0.00734 -0.00545 0.00190 1.76600 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.040654 0.001800 NO RMS Displacement 0.011915 0.001200 NO Predicted change in Energy=-2.243920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.428562 -1.849335 0.134163 2 6 0 1.174429 -1.343649 0.740097 3 1 0 0.835996 -1.351568 1.774810 4 1 0 2.113942 -1.891384 0.668726 5 6 0 1.373654 0.090347 0.292217 6 6 0 0.127241 0.977221 0.381010 7 1 0 0.352200 1.910307 -0.137896 8 1 0 -0.030609 1.237150 1.431066 9 6 0 -1.186389 0.428707 -0.163281 10 1 0 -1.004458 -0.195039 -1.041807 11 6 0 -2.166132 1.536781 -0.503354 12 1 0 -1.795260 2.118964 -1.347359 13 1 0 -2.300093 2.203021 0.350328 14 1 0 -3.132662 1.116879 -0.773416 15 6 0 2.531383 0.751231 1.023053 16 1 0 2.311269 0.797784 2.088735 17 1 0 2.693989 1.765618 0.659120 18 1 0 3.448241 0.180109 0.883496 19 8 0 1.838861 0.109374 -1.116014 20 8 0 1.172890 -0.666147 -1.914714 21 8 0 -1.692187 -0.402360 0.884493 22 8 0 -2.806265 -1.129869 0.385701 23 1 0 -2.413057 -1.991955 0.212568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085906 0.000000 3 H 1.762242 1.088683 0.000000 4 H 1.768624 1.089859 1.774252 0.000000 5 C 2.163457 1.515464 2.136885 2.148730 0.000000 6 C 2.853270 2.571378 2.805044 3.501237 1.532311 7 H 3.770246 3.469172 3.812129 4.266992 2.130873 8 H 3.379229 2.930883 2.751477 3.868848 2.141049 9 C 2.808205 3.087199 3.318978 4.119131 2.622172 10 H 2.484583 3.040072 3.557831 3.940550 2.741620 11 C 4.313311 4.582836 4.748196 5.607595 3.905789 12 H 4.784108 5.016593 5.358735 5.952256 4.104328 13 H 4.890182 4.980270 4.949677 6.029033 4.238300 14 H 4.722758 5.186130 5.323244 6.217417 4.743018 15 C 3.460480 2.511954 2.803791 2.698744 1.520272 16 H 3.791065 2.774340 2.625775 3.047456 2.146408 17 H 4.298328 3.461670 3.796545 3.702730 2.164356 18 H 3.714647 2.740917 3.156628 2.473371 2.159069 19 O 2.718166 2.449060 3.390716 2.695181 1.483204 20 O 2.480294 2.739897 3.767743 3.010141 2.341609 21 O 2.674754 3.020655 2.843478 4.092721 3.161160 22 O 3.323404 4.002152 3.904464 4.986828 4.355386 23 H 2.846276 3.683563 3.661562 4.551035 4.322210 6 7 8 9 10 6 C 0.000000 7 H 1.091109 0.000000 8 H 1.093205 1.749665 0.000000 9 C 1.524055 2.136127 2.128696 0.000000 10 H 2.163179 2.662716 3.019047 1.092687 0.000000 11 C 2.520866 2.571979 2.896932 1.517687 2.153744 12 H 2.826101 2.473444 3.407526 2.151682 2.464414 13 H 2.719462 2.712693 2.692853 2.156924 3.060621 14 H 3.461094 3.630107 3.807484 2.152632 2.514440 15 C 2.498638 2.727654 2.639393 3.915768 4.202528 16 H 2.778219 3.167577 2.471834 4.176291 4.666909 17 H 2.699465 2.477931 2.880732 4.185810 4.518389 18 H 3.452089 3.690839 3.676896 4.757871 4.865599 19 O 2.433903 2.531844 3.354760 3.187760 2.860531 20 O 3.010713 3.235541 4.033013 3.135669 2.392646 21 O 2.338174 3.251650 2.397410 1.429802 2.055866 22 O 3.611829 4.415057 3.794711 2.313988 2.481571 23 H 3.911201 4.795531 4.193794 2.739631 2.605094 11 12 13 14 15 11 C 0.000000 12 H 1.090334 0.000000 13 H 1.091144 1.773151 0.000000 14 H 1.087856 1.766983 1.770784 0.000000 15 C 5.001365 5.119510 5.089540 5.953352 0.000000 16 H 5.226104 5.515056 5.124589 6.158743 1.089172 17 H 5.002448 4.929926 5.022701 6.035137 1.089894 18 H 5.940125 6.019150 6.117171 6.850633 1.089167 19 O 4.295673 4.159183 4.864613 5.084140 2.338199 20 O 4.241921 4.109580 5.042237 4.797866 3.533403 21 O 2.431257 3.368807 2.728167 2.670528 4.380470 22 O 2.882917 3.818448 3.371293 2.549110 5.695195 23 H 3.609085 4.440124 4.198757 3.339887 5.712218 16 17 18 19 20 16 H 0.000000 17 H 1.768326 0.000000 18 H 1.768284 1.770050 0.000000 19 O 3.311721 2.574003 2.567713 0.000000 20 O 4.412098 3.853809 3.704504 1.297256 0.000000 21 O 4.349506 4.897903 5.173323 4.090501 4.014201 22 O 5.727593 6.221848 6.409578 5.036673 4.619592 23 H 5.798439 6.356153 6.286718 4.925396 4.375170 21 22 23 21 O 0.000000 22 O 1.420997 0.000000 23 H 1.870280 0.963213 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.402908 -1.806182 0.525366 2 6 0 -1.130987 -1.553977 -0.239804 3 1 0 -0.757431 -1.912220 -1.197587 4 1 0 -2.068771 -2.060238 -0.011649 5 6 0 -1.354776 -0.057317 -0.320780 6 6 0 -0.111910 0.766708 -0.673261 7 1 0 -0.360550 1.817317 -0.515409 8 1 0 0.079937 0.651301 -1.743295 9 6 0 1.185973 0.463230 0.065754 10 1 0 0.978297 0.177613 1.099804 11 6 0 2.146257 1.637980 0.031247 12 1 0 1.743013 2.468792 0.610880 13 1 0 2.304867 1.971185 -0.995598 14 1 0 3.105754 1.354393 0.458301 15 6 0 -2.491231 0.290072 -1.268945 16 1 0 -2.235224 -0.029854 -2.278105 17 1 0 -2.672805 1.364646 -1.282682 18 1 0 -3.408544 -0.214213 -0.968082 19 8 0 -1.867836 0.437906 0.979765 20 8 0 -1.224404 -0.002476 2.016554 21 8 0 1.732643 -0.669013 -0.615063 22 8 0 2.833822 -1.159742 0.137149 23 1 0 2.440608 -1.916116 0.585547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9109594 0.8105161 0.7993941 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 605.1613684637 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 = 605.1456154040 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.027528 -0.000954 -0.000548 Ang= 3.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184312405 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067331 0.000088601 -0.000077000 2 6 -0.000016129 0.000031695 0.000227896 3 1 0.000049551 0.000019351 -0.000094387 4 1 -0.000066768 0.000066428 -0.000029488 5 6 -0.000168935 0.000135722 0.000107579 6 6 0.000114063 0.000057227 0.000024875 7 1 0.000091702 -0.000049959 0.000072796 8 1 0.000001237 -0.000084054 -0.000134835 9 6 -0.000029594 0.000327652 -0.000225985 10 1 -0.000046222 0.000096467 0.000216730 11 6 0.000015314 -0.000067336 0.000019031 12 1 0.000010578 -0.000078596 0.000073894 13 1 0.000030783 -0.000073532 -0.000075402 14 1 0.000087801 0.000010565 0.000030418 15 6 -0.000101084 -0.000020002 -0.000028287 16 1 0.000009627 -0.000014276 -0.000062122 17 1 -0.000039099 -0.000087621 0.000036102 18 1 -0.000092633 0.000024399 -0.000017859 19 8 0.000358270 0.000091766 0.000198516 20 8 -0.000227383 -0.000217233 -0.000352620 21 8 0.000357201 0.000081837 0.000204560 22 8 -0.000236610 -0.000523917 -0.000207475 23 1 -0.000169000 0.000184814 0.000093063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523917 RMS 0.000148485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532164 RMS 0.000109702 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= -2.13D-05 DEPred=-2.24D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 8.2886D-01 1.7640D-01 Trust test= 9.50D-01 RLast= 5.88D-02 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00352 0.00380 0.00405 0.00444 Eigenvalues --- 0.00575 0.00798 0.01117 0.03371 0.03991 Eigenvalues --- 0.04261 0.04710 0.05175 0.05478 0.05566 Eigenvalues --- 0.05658 0.05702 0.05711 0.05821 0.06680 Eigenvalues --- 0.07694 0.07980 0.09233 0.12652 0.15681 Eigenvalues --- 0.15873 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16089 0.16222 0.16344 Eigenvalues --- 0.17081 0.18952 0.19390 0.24117 0.25500 Eigenvalues --- 0.25864 0.29009 0.29422 0.29850 0.30745 Eigenvalues --- 0.32863 0.33462 0.33894 0.34054 0.34059 Eigenvalues --- 0.34111 0.34189 0.34224 0.34253 0.34275 Eigenvalues --- 0.34396 0.34729 0.35463 0.37458 0.37996 Eigenvalues --- 0.40609 0.54074 0.57437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.78051326D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99818 -0.00239 0.01453 -0.01033 Iteration 1 RMS(Cart)= 0.01333400 RMS(Int)= 0.00007185 Iteration 2 RMS(Cart)= 0.00008933 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05206 -0.00004 0.00001 0.00031 0.00032 2.05238 R2 2.05731 -0.00011 0.00000 -0.00011 -0.00011 2.05720 R3 2.05954 -0.00009 0.00000 0.00008 0.00008 2.05962 R4 2.86381 -0.00019 0.00002 -0.00023 -0.00021 2.86360 R5 2.89565 -0.00025 -0.00001 -0.00020 -0.00022 2.89543 R6 2.87290 -0.00025 0.00004 -0.00098 -0.00094 2.87196 R7 2.80285 0.00019 -0.00002 0.00058 0.00056 2.80341 R8 2.06190 -0.00006 0.00000 0.00006 0.00007 2.06197 R9 2.06586 -0.00015 0.00000 -0.00015 -0.00015 2.06571 R10 2.88005 -0.00005 0.00001 -0.00007 -0.00007 2.87998 R11 2.06488 -0.00024 0.00002 -0.00039 -0.00037 2.06451 R12 2.86801 -0.00026 0.00002 -0.00068 -0.00065 2.86736 R13 2.70193 0.00023 -0.00001 0.00099 0.00099 2.70292 R14 2.06043 -0.00010 0.00000 0.00002 0.00002 2.06046 R15 2.06196 -0.00011 0.00000 0.00001 0.00001 2.06197 R16 2.05575 -0.00009 0.00001 0.00005 0.00006 2.05581 R17 2.05824 -0.00006 0.00000 0.00005 0.00006 2.05829 R18 2.05960 -0.00010 0.00001 0.00003 0.00004 2.05964 R19 2.05823 -0.00009 0.00000 0.00003 0.00003 2.05826 R20 2.45146 0.00046 -0.00002 0.00162 0.00160 2.45306 R21 2.68530 0.00053 -0.00004 0.00151 0.00147 2.68677 R22 1.82021 -0.00025 0.00001 0.00026 0.00027 1.82048 A1 1.88960 0.00009 0.00000 0.00098 0.00098 1.89058 A2 1.89814 0.00005 -0.00002 -0.00040 -0.00042 1.89772 A3 1.94554 -0.00015 0.00001 -0.00147 -0.00145 1.94408 A4 1.90346 0.00003 0.00000 0.00055 0.00055 1.90401 A5 1.90566 0.00002 -0.00001 0.00088 0.00088 1.90654 A6 1.92077 -0.00003 0.00001 -0.00049 -0.00048 1.92029 A7 2.00822 -0.00005 -0.00006 0.00011 0.00005 2.00827 A8 1.94914 0.00003 0.00003 -0.00037 -0.00033 1.94881 A9 1.91131 -0.00003 0.00001 -0.00077 -0.00076 1.91055 A10 1.91769 -0.00003 0.00005 -0.00024 -0.00019 1.91750 A11 1.87834 0.00011 -0.00008 0.00176 0.00169 1.88003 A12 1.78441 -0.00002 0.00006 -0.00049 -0.00043 1.78398 A13 1.87517 -0.00003 0.00003 0.00003 0.00006 1.87523 A14 1.88675 0.00003 0.00001 -0.00026 -0.00025 1.88650 A15 2.06248 -0.00012 -0.00009 -0.00084 -0.00093 2.06155 A16 1.85797 -0.00001 0.00001 0.00019 0.00020 1.85817 A17 1.89193 0.00016 0.00004 0.00188 0.00192 1.89385 A18 1.87985 -0.00003 0.00002 -0.00092 -0.00090 1.87895 A19 1.92738 -0.00001 -0.00002 0.00009 0.00007 1.92745 A20 1.95376 0.00008 0.00004 0.00074 0.00078 1.95454 A21 1.82595 -0.00008 -0.00002 -0.00125 -0.00127 1.82468 A22 1.92207 -0.00002 -0.00001 0.00006 0.00005 1.92213 A23 1.89261 -0.00002 -0.00003 0.00014 0.00012 1.89272 A24 1.93929 0.00005 0.00003 0.00015 0.00018 1.93947 A25 1.92166 -0.00007 0.00001 -0.00041 -0.00041 1.92126 A26 1.92809 -0.00001 -0.00001 0.00026 0.00026 1.92835 A27 1.92556 -0.00002 0.00001 -0.00052 -0.00051 1.92505 A28 1.89796 0.00003 0.00000 0.00020 0.00019 1.89815 A29 1.89246 0.00004 0.00000 0.00036 0.00036 1.89281 A30 1.89740 0.00002 -0.00001 0.00013 0.00013 1.89753 A31 1.91244 0.00000 0.00001 -0.00027 -0.00026 1.91218 A32 1.93659 -0.00001 0.00000 0.00000 0.00000 1.93659 A33 1.92998 -0.00005 0.00001 -0.00042 -0.00041 1.92956 A34 1.89345 0.00001 -0.00001 0.00024 0.00023 1.89368 A35 1.89431 0.00002 0.00000 0.00027 0.00027 1.89458 A36 1.89617 0.00003 -0.00001 0.00021 0.00020 1.89637 A37 1.99970 0.00018 0.00002 -0.00071 -0.00069 1.99901 A38 1.89410 0.00025 0.00005 0.00027 0.00032 1.89442 A39 1.77344 0.00010 0.00006 -0.00032 -0.00025 1.77318 D1 1.06029 0.00008 -0.00014 0.00300 0.00286 1.06315 D2 -3.02133 0.00003 -0.00009 0.00244 0.00235 -3.01898 D3 -1.05764 0.00000 0.00000 0.00120 0.00121 -1.05643 D4 -1.02659 0.00005 -0.00014 0.00212 0.00198 -1.02461 D5 1.17498 0.00000 -0.00009 0.00156 0.00147 1.17644 D6 3.13867 -0.00003 0.00000 0.00032 0.00032 3.13899 D7 -3.11533 0.00003 -0.00014 0.00120 0.00105 -3.11427 D8 -0.91376 -0.00003 -0.00010 0.00064 0.00054 -0.91322 D9 1.04993 -0.00006 0.00000 -0.00060 -0.00060 1.04933 D10 -2.95939 -0.00003 -0.00015 0.01166 0.01151 -2.94788 D11 1.32501 -0.00002 -0.00018 0.01155 0.01137 1.33638 D12 -0.81393 0.00008 -0.00014 0.01362 0.01347 -0.80046 D13 1.10617 -0.00001 -0.00019 0.01228 0.01209 1.11826 D14 -0.89262 0.00000 -0.00022 0.01217 0.01195 -0.88067 D15 -3.03157 0.00010 -0.00018 0.01423 0.01405 -3.01751 D16 -0.82364 -0.00002 -0.00024 0.01207 0.01183 -0.81181 D17 -2.82243 -0.00001 -0.00027 0.01196 0.01169 -2.81074 D18 1.32181 0.00009 -0.00023 0.01402 0.01379 1.33560 D19 -1.09757 0.00002 0.00006 0.00457 0.00463 -1.09294 D20 3.09516 0.00002 0.00006 0.00446 0.00451 3.09967 D21 0.98981 0.00002 0.00006 0.00447 0.00454 0.99435 D22 1.15275 -0.00004 0.00003 0.00424 0.00428 1.15702 D23 -0.93771 -0.00005 0.00003 0.00413 0.00416 -0.93354 D24 -3.04306 -0.00005 0.00004 0.00414 0.00418 -3.03887 D25 -3.13959 0.00006 0.00000 0.00591 0.00590 -3.13369 D26 1.05314 0.00005 0.00000 0.00579 0.00579 1.05893 D27 -1.05221 0.00005 0.00000 0.00581 0.00581 -1.04640 D28 0.81152 0.00003 0.00095 0.01386 0.01481 0.82633 D29 -1.38302 0.00004 0.00107 0.01305 0.01412 -1.36890 D30 2.88053 0.00004 0.00102 0.01285 0.01387 2.89440 D31 -0.60976 0.00000 -0.00023 0.00257 0.00235 -0.60741 D32 -2.75807 -0.00002 -0.00023 0.00191 0.00168 -2.75638 D33 1.42330 -0.00007 -0.00028 0.00210 0.00183 1.42513 D34 1.52724 0.00001 -0.00022 0.00359 0.00337 1.53062 D35 -0.62106 -0.00001 -0.00022 0.00293 0.00271 -0.61836 D36 -2.72288 -0.00006 -0.00027 0.00312 0.00285 -2.72003 D37 -2.75219 0.00006 -0.00018 0.00430 0.00412 -2.74807 D38 1.38269 0.00004 -0.00018 0.00363 0.00345 1.38614 D39 -0.71913 -0.00001 -0.00023 0.00382 0.00359 -0.71553 D40 1.17312 0.00001 0.00000 0.00148 0.00149 1.17461 D41 -0.92348 0.00002 0.00001 0.00133 0.00134 -0.92214 D42 -3.02191 0.00001 0.00001 0.00134 0.00135 -3.02056 D43 -0.97819 -0.00001 0.00000 0.00081 0.00081 -0.97737 D44 -3.07479 0.00000 0.00001 0.00066 0.00067 -3.07412 D45 1.10997 -0.00001 0.00001 0.00066 0.00068 1.11065 D46 -3.07559 0.00000 0.00002 0.00049 0.00051 -3.07508 D47 1.11099 0.00000 0.00003 0.00034 0.00037 1.11136 D48 -0.98743 -0.00001 0.00003 0.00035 0.00038 -0.98706 D49 -2.97770 0.00006 0.00007 0.00067 0.00074 -2.97696 D50 -0.92074 -0.00001 0.00003 0.00019 0.00022 -0.92052 D51 1.19405 -0.00001 0.00002 0.00045 0.00047 1.19453 D52 1.76600 0.00013 -0.00003 0.01907 0.01903 1.78503 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.076225 0.001800 NO RMS Displacement 0.013347 0.001200 NO Predicted change in Energy=-5.639724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.429775 -1.844951 0.113376 2 6 0 1.171090 -1.343936 0.729002 3 1 0 0.824824 -1.357816 1.760996 4 1 0 2.110770 -1.891883 0.660873 5 6 0 1.374769 0.092060 0.289997 6 6 0 0.129193 0.980143 0.376435 7 1 0 0.354284 1.911028 -0.146427 8 1 0 -0.027293 1.244112 1.425606 9 6 0 -1.185238 0.428227 -0.162356 10 1 0 -1.004595 -0.202387 -1.035987 11 6 0 -2.165512 1.533130 -0.509598 12 1 0 -1.796138 2.107868 -1.359359 13 1 0 -2.297896 2.206673 0.338590 14 1 0 -3.132416 1.110430 -0.774014 15 6 0 2.528451 0.747008 1.031465 16 1 0 2.303496 0.783642 2.096554 17 1 0 2.691858 1.764741 0.677311 18 1 0 3.446135 0.177525 0.890499 19 8 0 1.850260 0.116788 -1.115019 20 8 0 1.177335 -0.642008 -1.925249 21 8 0 -1.688988 -0.394762 0.893462 22 8 0 -2.804116 -1.127609 0.402678 23 1 0 -2.414504 -1.995838 0.252905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086075 0.000000 3 H 1.762956 1.088625 0.000000 4 H 1.768530 1.089902 1.774586 0.000000 5 C 2.162457 1.515353 2.137386 2.148319 0.000000 6 C 2.853192 2.571224 2.804811 3.500869 1.532195 7 H 3.765710 3.468190 3.813793 4.266041 2.130845 8 H 3.387206 2.935876 2.758372 3.871768 2.140702 9 C 2.802076 3.080155 3.305991 4.113913 2.621310 10 H 2.465049 3.025215 3.536227 3.929278 2.739764 11 C 4.305234 4.576522 4.738700 5.602437 3.905077 12 H 4.769529 5.008057 5.349488 5.945020 4.103475 13 H 4.889434 4.979267 4.947747 6.028130 4.238209 14 H 4.712849 5.177174 5.308320 6.209975 4.741721 15 C 3.459130 2.511167 2.804433 2.697321 1.519774 16 H 3.788579 2.771125 2.623913 3.042492 2.145802 17 H 4.297082 3.461110 3.796124 3.702544 2.163931 18 H 3.713860 2.741670 3.160112 2.473535 2.158347 19 O 2.715723 2.448551 3.390787 2.693773 1.483501 20 O 2.482319 2.745503 3.771610 3.020184 2.342040 21 O 2.683419 3.017950 2.828310 4.090676 3.160344 22 O 3.325106 3.994440 3.881653 4.980651 4.354695 23 H 2.851694 3.675340 3.629690 4.544815 4.326579 6 7 8 9 10 6 C 0.000000 7 H 1.091145 0.000000 8 H 1.093126 1.749761 0.000000 9 C 1.524019 2.137540 2.127939 0.000000 10 H 2.163051 2.665407 3.017767 1.092491 0.000000 11 C 2.521215 2.573727 2.898366 1.517342 2.153331 12 H 2.826950 2.476744 3.410413 2.151095 2.463409 13 H 2.719663 2.712324 2.695137 2.156809 3.060336 14 H 3.461012 3.632066 3.807623 2.151983 2.513910 15 C 2.497970 2.733017 2.633303 3.913862 4.202157 16 H 2.779391 3.178269 2.468761 4.171362 4.661388 17 H 2.696919 2.482780 2.867888 4.186070 4.524240 18 H 3.451167 3.693209 3.672688 4.756150 4.864635 19 O 2.435547 2.528916 3.354227 3.196687 2.873729 20 O 3.004618 3.218636 4.029491 3.136072 2.396846 21 O 2.337406 3.251615 2.393808 1.430324 2.056253 22 O 3.612148 4.417049 3.792385 2.315309 2.482755 23 H 3.916902 4.805128 4.191811 2.749478 2.620220 11 12 13 14 15 11 C 0.000000 12 H 1.090346 0.000000 13 H 1.091150 1.773290 0.000000 14 H 1.087885 1.767244 1.770893 0.000000 15 C 5.002615 5.125432 5.089629 5.952920 0.000000 16 H 5.227408 5.523034 5.127208 6.155981 1.089202 17 H 5.005641 4.940432 5.020725 6.037933 1.089912 18 H 5.940414 6.022417 6.116856 6.849690 1.089185 19 O 4.301045 4.161769 4.867011 5.092217 2.337630 20 O 4.232012 4.089449 5.031618 4.792738 3.535115 21 O 2.431547 3.368952 2.728757 2.670125 4.371439 22 O 2.884370 3.819569 3.373099 2.549746 5.687340 23 H 3.618981 4.452210 4.205002 3.349457 5.706327 16 17 18 19 20 16 H 0.000000 17 H 1.768511 0.000000 18 H 1.768493 1.770208 0.000000 19 O 3.311241 2.576137 2.563710 0.000000 20 O 4.413119 3.854807 3.707765 1.298103 0.000000 21 O 4.333128 4.888966 5.166915 4.101458 4.027663 22 O 5.710499 6.216659 6.403669 5.051252 4.637565 23 H 5.777896 6.355864 6.283082 4.952032 4.413447 21 22 23 21 O 0.000000 22 O 1.421775 0.000000 23 H 1.870864 0.963355 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.400539 -1.762047 0.653070 2 6 0 -1.121966 -1.567135 -0.135036 3 1 0 -0.736945 -1.986684 -1.062851 4 1 0 -2.059286 -2.062308 0.118186 5 6 0 -1.353137 -0.080656 -0.317343 6 6 0 -0.112085 0.725360 -0.714521 7 1 0 -0.363910 1.782615 -0.617601 8 1 0 0.081798 0.549064 -1.775773 9 6 0 1.185324 0.465724 0.041756 10 1 0 0.976751 0.235304 1.089106 11 6 0 2.143247 1.638546 -0.054149 12 1 0 1.737672 2.497849 0.480604 13 1 0 2.302306 1.917415 -1.097002 14 1 0 3.102732 1.379270 0.388185 15 6 0 -2.483071 0.195466 -1.295463 16 1 0 -2.218413 -0.193827 -2.277689 17 1 0 -2.667569 1.265835 -1.385905 18 1 0 -3.400990 -0.289676 -0.966242 19 8 0 -1.881434 0.495790 0.943366 20 8 0 -1.233691 0.141526 2.011073 21 8 0 1.734861 -0.700638 -0.577465 22 8 0 2.836322 -1.149632 0.201401 23 1 0 2.448059 -1.893001 0.675433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105796 0.8110396 0.7979514 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 605.0899947501 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 = 605.0742370710 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 0.031504 0.001184 -0.000835 Ang= 3.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184318648 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060424 0.000021291 0.000025692 2 6 0.000036132 -0.000096087 -0.000029013 3 1 0.000041499 0.000023802 -0.000107347 4 1 -0.000096560 0.000057275 0.000011827 5 6 -0.000118335 0.000207463 0.000075252 6 6 0.000083946 -0.000077096 -0.000052730 7 1 0.000002805 -0.000083140 0.000069257 8 1 0.000018075 -0.000033398 -0.000104359 9 6 -0.000081051 0.000117564 -0.000147616 10 1 -0.000084352 0.000065694 0.000161755 11 6 -0.000056490 -0.000064046 0.000045280 12 1 -0.000019113 -0.000066216 0.000082614 13 1 0.000021078 -0.000073591 -0.000083959 14 1 0.000074212 0.000071582 -0.000002970 15 6 0.000108681 0.000058538 0.000011660 16 1 0.000042782 -0.000008218 -0.000086432 17 1 -0.000010946 -0.000083818 0.000058495 18 1 -0.000059453 0.000067721 0.000023473 19 8 -0.000196195 -0.000375174 -0.000103549 20 8 0.000174908 0.000241223 0.000190565 21 8 0.000124568 0.000022924 0.000022889 22 8 0.000076509 -0.000437810 -0.000141956 23 1 -0.000143123 0.000443516 0.000081171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443516 RMS 0.000125487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469631 RMS 0.000076880 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= -6.24D-06 DEPred=-5.64D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 8.2886D-01 1.5662D-01 Trust test= 1.11D+00 RLast= 5.22D-02 DXMaxT set to 4.93D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00346 0.00390 0.00406 0.00439 Eigenvalues --- 0.00608 0.00726 0.01114 0.03366 0.04022 Eigenvalues --- 0.04241 0.04745 0.05202 0.05488 0.05570 Eigenvalues --- 0.05667 0.05706 0.05714 0.05824 0.06760 Eigenvalues --- 0.07698 0.07881 0.09209 0.12669 0.15429 Eigenvalues --- 0.15908 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16029 0.16123 0.16240 0.16434 Eigenvalues --- 0.17052 0.18957 0.19214 0.23451 0.25314 Eigenvalues --- 0.26766 0.29016 0.29781 0.29934 0.31702 Eigenvalues --- 0.32810 0.33598 0.33921 0.34057 0.34064 Eigenvalues --- 0.34107 0.34193 0.34222 0.34255 0.34270 Eigenvalues --- 0.34394 0.34731 0.35821 0.36301 0.38298 Eigenvalues --- 0.40846 0.54526 0.63307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.05323161D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00043 -0.03139 -0.00490 0.03291 0.00294 Iteration 1 RMS(Cart)= 0.00226021 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05238 -0.00007 -0.00009 0.00005 -0.00004 2.05235 R2 2.05720 -0.00011 -0.00004 -0.00026 -0.00030 2.05691 R3 2.05962 -0.00011 -0.00006 -0.00017 -0.00023 2.05939 R4 2.86360 -0.00004 -0.00008 0.00005 -0.00003 2.86357 R5 2.89543 -0.00009 -0.00010 0.00003 -0.00007 2.89536 R6 2.87196 0.00008 -0.00003 0.00015 0.00012 2.87208 R7 2.80341 -0.00009 0.00001 -0.00024 -0.00022 2.80319 R8 2.06197 -0.00010 -0.00004 -0.00019 -0.00023 2.06174 R9 2.06571 -0.00011 -0.00005 -0.00022 -0.00027 2.06544 R10 2.87998 0.00004 -0.00004 0.00025 0.00021 2.88019 R11 2.06451 -0.00018 -0.00005 -0.00045 -0.00051 2.06400 R12 2.86736 -0.00012 -0.00007 -0.00034 -0.00041 2.86695 R13 2.70292 -0.00007 -0.00006 0.00013 0.00007 2.70299 R14 2.06046 -0.00011 -0.00005 -0.00017 -0.00023 2.06023 R15 2.06197 -0.00011 -0.00006 -0.00018 -0.00024 2.06173 R16 2.05581 -0.00009 -0.00006 -0.00012 -0.00018 2.05563 R17 2.05829 -0.00009 -0.00004 -0.00016 -0.00020 2.05809 R18 2.05964 -0.00010 -0.00006 -0.00014 -0.00020 2.05943 R19 2.05826 -0.00009 -0.00005 -0.00012 -0.00018 2.05808 R20 2.45306 -0.00035 -0.00012 -0.00006 -0.00018 2.45288 R21 2.68677 0.00007 0.00000 0.00033 0.00033 2.68710 R22 1.82048 -0.00047 -0.00012 -0.00054 -0.00066 1.81982 A1 1.89058 0.00002 -0.00002 0.00035 0.00033 1.89091 A2 1.89772 -0.00001 0.00005 -0.00023 -0.00018 1.89754 A3 1.94408 0.00001 0.00006 -0.00026 -0.00019 1.94389 A4 1.90401 0.00001 -0.00002 0.00013 0.00011 1.90412 A5 1.90654 -0.00003 -0.00008 0.00014 0.00007 1.90660 A6 1.92029 0.00000 0.00000 -0.00011 -0.00012 1.92018 A7 2.00827 0.00002 0.00001 0.00036 0.00038 2.00865 A8 1.94881 0.00002 -0.00005 0.00009 0.00003 1.94884 A9 1.91055 -0.00007 0.00015 -0.00130 -0.00115 1.90940 A10 1.91750 -0.00002 -0.00006 0.00021 0.00014 1.91765 A11 1.88003 0.00004 -0.00009 0.00089 0.00079 1.88082 A12 1.78398 0.00001 0.00005 -0.00031 -0.00027 1.78372 A13 1.87523 -0.00006 -0.00002 -0.00015 -0.00017 1.87506 A14 1.88650 -0.00007 -0.00002 -0.00047 -0.00049 1.88601 A15 2.06155 0.00020 0.00008 0.00086 0.00093 2.06248 A16 1.85817 0.00002 0.00001 -0.00026 -0.00026 1.85791 A17 1.89385 -0.00004 -0.00005 0.00049 0.00044 1.89429 A18 1.87895 -0.00006 0.00001 -0.00057 -0.00056 1.87839 A19 1.92745 0.00002 -0.00003 0.00043 0.00040 1.92785 A20 1.95454 0.00003 -0.00006 0.00053 0.00047 1.95502 A21 1.82468 -0.00002 0.00016 -0.00055 -0.00038 1.82430 A22 1.92213 -0.00001 0.00000 -0.00004 -0.00004 1.92209 A23 1.89272 -0.00002 -0.00008 -0.00031 -0.00039 1.89233 A24 1.93947 0.00000 0.00001 -0.00011 -0.00010 1.93937 A25 1.92126 -0.00004 -0.00002 -0.00035 -0.00037 1.92089 A26 1.92835 -0.00001 -0.00005 0.00008 0.00004 1.92838 A27 1.92505 0.00007 0.00005 0.00027 0.00032 1.92536 A28 1.89815 0.00002 0.00000 0.00000 0.00000 1.89815 A29 1.89281 -0.00002 -0.00001 -0.00005 -0.00005 1.89276 A30 1.89753 -0.00001 0.00002 0.00005 0.00007 1.89760 A31 1.91218 0.00001 0.00003 -0.00008 -0.00004 1.91214 A32 1.93659 0.00002 -0.00002 0.00017 0.00015 1.93674 A33 1.92956 0.00003 0.00000 0.00017 0.00017 1.92973 A34 1.89368 -0.00002 -0.00001 -0.00009 -0.00010 1.89358 A35 1.89458 -0.00003 -0.00001 -0.00012 -0.00013 1.89445 A36 1.89637 -0.00002 0.00001 -0.00007 -0.00005 1.89632 A37 1.99901 0.00007 0.00022 -0.00026 -0.00005 1.99896 A38 1.89442 -0.00012 0.00009 -0.00053 -0.00044 1.89398 A39 1.77318 -0.00009 0.00010 -0.00074 -0.00064 1.77255 D1 1.06315 0.00001 0.00000 0.00155 0.00156 1.06471 D2 -3.01898 0.00002 -0.00011 0.00221 0.00210 -3.01688 D3 -1.05643 0.00000 0.00000 0.00114 0.00114 -1.05530 D4 -1.02461 0.00000 0.00004 0.00119 0.00122 -1.02339 D5 1.17644 0.00001 -0.00008 0.00185 0.00177 1.17821 D6 3.13899 -0.00001 0.00003 0.00077 0.00080 3.13980 D7 -3.11427 0.00001 0.00011 0.00101 0.00112 -3.11315 D8 -0.91322 0.00002 -0.00001 0.00167 0.00167 -0.91155 D9 1.04933 0.00000 0.00011 0.00059 0.00070 1.05003 D10 -2.94788 0.00000 -0.00117 0.00295 0.00178 -2.94610 D11 1.33638 0.00004 -0.00115 0.00356 0.00241 1.33879 D12 -0.80046 0.00003 -0.00120 0.00410 0.00290 -0.79756 D13 1.11826 -0.00003 -0.00106 0.00236 0.00130 1.11956 D14 -0.88067 0.00001 -0.00104 0.00297 0.00193 -0.87874 D15 -3.01751 0.00001 -0.00109 0.00351 0.00242 -3.01509 D16 -0.81181 -0.00005 -0.00103 0.00218 0.00114 -0.81067 D17 -2.81074 -0.00001 -0.00102 0.00279 0.00177 -2.80897 D18 1.33560 -0.00002 -0.00107 0.00333 0.00226 1.33787 D19 -1.09294 -0.00003 -0.00032 0.00312 0.00280 -1.09014 D20 3.09967 -0.00002 -0.00031 0.00317 0.00286 3.10254 D21 0.99435 -0.00003 -0.00031 0.00303 0.00272 0.99707 D22 1.15702 0.00000 -0.00039 0.00383 0.00345 1.16047 D23 -0.93354 0.00001 -0.00038 0.00389 0.00351 -0.93004 D24 -3.03887 0.00000 -0.00038 0.00374 0.00337 -3.03551 D25 -3.13369 0.00005 -0.00049 0.00477 0.00428 -3.12941 D26 1.05893 0.00005 -0.00049 0.00482 0.00433 1.06326 D27 -1.04640 0.00004 -0.00049 0.00468 0.00419 -1.04220 D28 0.82633 0.00003 0.00077 0.00762 0.00840 0.83473 D29 -1.36890 0.00002 0.00072 0.00743 0.00815 -1.36075 D30 2.89440 0.00003 0.00081 0.00699 0.00780 2.90220 D31 -0.60741 0.00000 -0.00033 -0.00065 -0.00098 -0.60839 D32 -2.75638 -0.00002 -0.00027 -0.00129 -0.00156 -2.75794 D33 1.42513 -0.00003 -0.00035 -0.00111 -0.00146 1.42367 D34 1.53062 0.00002 -0.00035 0.00020 -0.00015 1.53046 D35 -0.61836 0.00000 -0.00029 -0.00045 -0.00073 -0.61909 D36 -2.72003 0.00000 -0.00037 -0.00026 -0.00063 -2.72066 D37 -2.74807 0.00000 -0.00036 -0.00016 -0.00052 -2.74859 D38 1.38614 -0.00002 -0.00030 -0.00080 -0.00110 1.38504 D39 -0.71553 -0.00003 -0.00038 -0.00062 -0.00100 -0.71653 D40 1.17461 0.00000 -0.00018 -0.00027 -0.00046 1.17415 D41 -0.92214 0.00002 -0.00015 -0.00009 -0.00024 -0.92238 D42 -3.02056 0.00000 -0.00017 -0.00038 -0.00056 -3.02111 D43 -0.97737 -0.00003 -0.00010 -0.00118 -0.00128 -0.97865 D44 -3.07412 -0.00002 -0.00007 -0.00100 -0.00106 -3.07518 D45 1.11065 -0.00004 -0.00009 -0.00129 -0.00138 1.10927 D46 -3.07508 0.00000 -0.00001 -0.00069 -0.00070 -3.07578 D47 1.11136 0.00002 0.00003 -0.00051 -0.00049 1.11087 D48 -0.98706 0.00000 0.00000 -0.00080 -0.00080 -0.98786 D49 -2.97696 0.00001 0.00008 0.00037 0.00046 -2.97650 D50 -0.92052 0.00002 0.00009 0.00044 0.00053 -0.91998 D51 1.19453 -0.00002 0.00005 0.00013 0.00017 1.19470 D52 1.78503 -0.00002 0.00082 -0.00153 -0.00071 1.78432 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.009775 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-1.379783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.431813 -1.845597 0.110455 2 6 0 1.171026 -1.344339 0.728372 3 1 0 0.822075 -1.358470 1.759291 4 1 0 2.111068 -1.891713 0.662598 5 6 0 1.375206 0.091743 0.289942 6 6 0 0.129745 0.980102 0.374473 7 1 0 0.355415 1.910077 -0.149504 8 1 0 -0.026467 1.245726 1.423117 9 6 0 -1.185530 0.428249 -0.162635 10 1 0 -1.006419 -0.203458 -1.035456 11 6 0 -2.166082 1.532618 -0.509850 12 1 0 -1.797077 2.106609 -1.360122 13 1 0 -2.297867 2.206715 0.337825 14 1 0 -3.133098 1.109943 -0.773505 15 6 0 2.528233 0.746514 1.032717 16 1 0 2.303463 0.780306 2.097829 17 1 0 2.690257 1.765238 0.681112 18 1 0 3.446639 0.178722 0.890376 19 8 0 1.853269 0.115050 -1.114101 20 8 0 1.175638 -0.636836 -1.926699 21 8 0 -1.688169 -0.393569 0.894670 22 8 0 -2.803809 -1.126882 0.405239 23 1 0 -2.413787 -1.994562 0.255597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086056 0.000000 3 H 1.763026 1.088468 0.000000 4 H 1.768301 1.089782 1.774427 0.000000 5 C 2.162290 1.515336 2.137302 2.148131 0.000000 6 C 2.854037 2.571486 2.804632 3.500855 1.532156 7 H 3.765436 3.468013 3.813748 4.265611 2.130592 8 H 3.389599 2.936852 2.759506 3.871818 2.140199 9 C 2.803703 3.080474 3.304034 4.114704 2.622104 10 H 2.465409 3.025552 3.533845 3.930944 2.741526 11 C 4.306527 4.576720 4.736716 5.603097 3.905958 12 H 4.769747 5.008043 5.347661 5.945720 4.104361 13 H 4.891225 4.979531 4.946226 6.028375 4.238734 14 H 4.714360 5.177318 5.305800 6.210766 4.742622 15 C 3.458987 2.511235 2.805324 2.696527 1.519839 16 H 3.787889 2.769827 2.623639 3.039176 2.145748 17 H 4.297017 3.461180 3.796068 3.702580 2.164014 18 H 3.714206 2.743060 3.163276 2.474335 2.158453 19 O 2.713708 2.447443 3.389839 2.692623 1.483382 20 O 2.482816 2.747723 3.772570 3.025591 2.341827 21 O 2.686578 3.017717 2.824876 4.090537 3.159983 22 O 3.327566 3.993872 3.877386 4.980685 4.354597 23 H 2.853190 3.673852 3.624433 4.544287 4.325543 6 7 8 9 10 6 C 0.000000 7 H 1.091023 0.000000 8 H 1.092983 1.749381 0.000000 9 C 1.524131 2.137873 2.127512 0.000000 10 H 2.163235 2.665808 3.017453 1.092223 0.000000 11 C 2.521532 2.574932 2.897693 1.517126 2.152914 12 H 2.826744 2.477387 3.409194 2.150549 2.463120 13 H 2.720151 2.713925 2.694553 2.156547 3.059848 14 H 3.461338 3.633087 3.807196 2.151951 2.513246 15 C 2.498118 2.733617 2.632131 3.914357 4.203992 16 H 2.781173 3.181474 2.469904 4.172135 4.662680 17 H 2.695680 2.482416 2.863748 4.185830 4.526343 18 H 3.451109 3.692506 3.672162 4.756899 4.866685 19 O 2.436124 2.529058 3.353999 3.199637 2.878445 20 O 3.000629 3.212157 4.026210 3.133918 2.396561 21 O 2.337176 3.251665 2.393282 1.430359 2.055800 22 O 3.611934 4.417189 3.791962 2.315111 2.481718 23 H 3.915650 4.804040 4.190689 2.748372 2.618312 11 12 13 14 15 11 C 0.000000 12 H 1.090226 0.000000 13 H 1.091021 1.773086 0.000000 14 H 1.087790 1.767036 1.770755 0.000000 15 C 5.003405 5.126777 5.089823 5.953586 0.000000 16 H 5.229034 5.525481 5.128791 6.157062 1.089094 17 H 5.005650 4.941593 5.019376 6.037946 1.089806 18 H 5.941069 6.023127 6.116978 6.850446 1.089091 19 O 4.304625 4.165556 4.869813 5.096045 2.337339 20 O 4.228603 4.084671 5.027831 4.790230 3.535720 21 O 2.431312 3.368508 2.728239 2.670427 4.369999 22 O 2.883925 3.819094 3.372446 2.549756 5.686300 23 H 3.617771 4.450898 4.203681 3.348793 5.704470 16 17 18 19 20 16 H 0.000000 17 H 1.768273 0.000000 18 H 1.768248 1.770011 0.000000 19 O 3.310851 2.578073 2.561408 0.000000 20 O 4.413287 3.855477 3.709244 1.298010 0.000000 21 O 4.331131 4.886376 5.166603 4.103125 4.027492 22 O 5.708455 6.214920 6.403754 5.053628 4.638327 23 H 5.774613 6.353615 6.282571 4.953211 4.414726 21 22 23 21 O 0.000000 22 O 1.421951 0.000000 23 H 1.870325 0.963005 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.402614 -1.754980 0.674097 2 6 0 -1.121681 -1.568805 -0.118241 3 1 0 -0.733802 -1.997527 -1.040471 4 1 0 -2.059330 -2.061832 0.137420 5 6 0 -1.353304 -0.084437 -0.316342 6 6 0 -0.112358 0.718529 -0.719830 7 1 0 -0.364831 1.776331 -0.632393 8 1 0 0.081459 0.533129 -1.779392 9 6 0 1.185789 0.466028 0.037820 10 1 0 0.978552 0.245017 1.087180 11 6 0 2.144005 1.637330 -0.069635 12 1 0 1.738657 2.501582 0.457010 13 1 0 2.302674 1.906242 -1.115024 14 1 0 3.103533 1.382307 0.374839 15 6 0 -2.482313 0.180988 -1.298582 16 1 0 -2.217593 -0.220914 -2.275579 17 1 0 -2.665331 1.250262 -1.402675 18 1 0 -3.401090 -0.298688 -0.964097 19 8 0 -1.884412 0.503091 0.937914 20 8 0 -1.232347 0.167132 2.008789 21 8 0 1.734414 -0.706158 -0.571208 22 8 0 2.836270 -1.148132 0.211425 23 1 0 2.447498 -1.886190 0.692576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9110355 0.8111630 0.7976650 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 605.1011945220 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 = 605.0854372921 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005206 0.000029 0.000007 Ang= 0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184320856 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006683 0.000026950 0.000012994 2 6 0.000025729 -0.000049546 -0.000018000 3 1 -0.000003576 -0.000016387 -0.000020367 4 1 -0.000021645 0.000022406 0.000017627 5 6 -0.000081237 0.000118981 -0.000026575 6 6 0.000053456 -0.000086788 -0.000056809 7 1 -0.000011969 -0.000018963 0.000002427 8 1 0.000007053 0.000002565 -0.000002999 9 6 -0.000009284 0.000021799 0.000006233 10 1 -0.000014436 0.000018601 0.000037415 11 6 0.000012940 0.000005470 0.000030501 12 1 -0.000011816 -0.000001219 0.000015638 13 1 0.000005018 -0.000016533 -0.000021015 14 1 0.000034898 0.000024377 -0.000003484 15 6 0.000021708 0.000044883 0.000010700 16 1 0.000016103 -0.000004902 -0.000015793 17 1 -0.000003306 -0.000024659 0.000021117 18 1 -0.000027020 0.000013176 0.000002892 19 8 -0.000121017 -0.000213865 -0.000151398 20 8 0.000136401 0.000165093 0.000173029 21 8 0.000009262 -0.000001373 -0.000015541 22 8 0.000057681 -0.000137360 -0.000013917 23 1 -0.000068259 0.000107292 0.000015323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213865 RMS 0.000060431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275728 RMS 0.000036458 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= -2.21D-06 DEPred=-1.38D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.2886D-01 5.9360D-02 Trust test= 1.60D+00 RLast= 1.98D-02 DXMaxT set to 4.93D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00316 0.00369 0.00404 0.00444 Eigenvalues --- 0.00612 0.00711 0.01112 0.03354 0.04114 Eigenvalues --- 0.04297 0.04730 0.05209 0.05532 0.05567 Eigenvalues --- 0.05655 0.05707 0.05717 0.05840 0.06726 Eigenvalues --- 0.07674 0.07839 0.09239 0.12752 0.15632 Eigenvalues --- 0.15876 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16120 0.16222 0.16263 0.16514 Eigenvalues --- 0.17071 0.18957 0.20055 0.23889 0.25353 Eigenvalues --- 0.26226 0.29034 0.29683 0.30074 0.32096 Eigenvalues --- 0.33065 0.33638 0.33902 0.34052 0.34069 Eigenvalues --- 0.34121 0.34197 0.34225 0.34256 0.34304 Eigenvalues --- 0.34414 0.34731 0.35935 0.36467 0.38295 Eigenvalues --- 0.41215 0.53084 0.60154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.75840186D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36324 -0.33782 -0.09156 0.05261 0.01352 Iteration 1 RMS(Cart)= 0.00179311 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05235 -0.00002 -0.00006 0.00004 -0.00002 2.05233 R2 2.05691 -0.00002 -0.00014 0.00003 -0.00011 2.05679 R3 2.05939 -0.00003 -0.00013 0.00002 -0.00012 2.05927 R4 2.86357 0.00001 -0.00007 0.00018 0.00011 2.86368 R5 2.89536 -0.00010 -0.00013 -0.00023 -0.00036 2.89500 R6 2.87208 0.00003 0.00006 0.00001 0.00007 2.87215 R7 2.80319 -0.00002 -0.00011 0.00000 -0.00011 2.80308 R8 2.06174 -0.00002 -0.00012 0.00003 -0.00009 2.06164 R9 2.06544 0.00000 -0.00015 0.00011 -0.00003 2.06540 R10 2.88019 -0.00004 0.00007 -0.00018 -0.00011 2.88008 R11 2.06400 -0.00004 -0.00023 0.00000 -0.00023 2.06377 R12 2.86695 -0.00002 -0.00018 -0.00003 -0.00020 2.86675 R13 2.70299 0.00001 -0.00003 0.00014 0.00011 2.70310 R14 2.06023 -0.00002 -0.00013 0.00006 -0.00007 2.06016 R15 2.06173 -0.00003 -0.00014 0.00002 -0.00012 2.06161 R16 2.05563 -0.00004 -0.00011 -0.00004 -0.00015 2.05548 R17 2.05809 -0.00002 -0.00011 0.00003 -0.00008 2.05801 R18 2.05943 -0.00003 -0.00012 0.00001 -0.00011 2.05932 R19 2.05808 -0.00003 -0.00011 -0.00001 -0.00012 2.05797 R20 2.45288 -0.00028 -0.00021 -0.00028 -0.00049 2.45240 R21 2.68710 0.00002 0.00007 0.00009 0.00016 2.68725 R22 1.81982 -0.00013 -0.00035 0.00001 -0.00035 1.81947 A1 1.89091 -0.00001 0.00010 -0.00016 -0.00006 1.89085 A2 1.89754 0.00002 -0.00004 0.00020 0.00016 1.89770 A3 1.94389 -0.00003 -0.00003 -0.00032 -0.00035 1.94354 A4 1.90412 -0.00001 0.00002 -0.00003 0.00000 1.90411 A5 1.90660 0.00002 -0.00004 0.00032 0.00028 1.90689 A6 1.92018 0.00000 -0.00001 -0.00002 -0.00003 1.92015 A7 2.00865 -0.00001 0.00002 0.00010 0.00012 2.00877 A8 1.94884 0.00003 0.00002 0.00001 0.00002 1.94887 A9 1.90940 -0.00003 -0.00034 -0.00030 -0.00064 1.90875 A10 1.91765 -0.00002 0.00003 -0.00020 -0.00017 1.91748 A11 1.88082 0.00004 0.00029 0.00043 0.00072 1.88155 A12 1.78372 0.00000 -0.00001 -0.00004 -0.00006 1.78366 A13 1.87506 -0.00001 0.00001 -0.00005 -0.00004 1.87502 A14 1.88601 -0.00004 -0.00029 -0.00006 -0.00035 1.88567 A15 2.06248 0.00009 0.00034 0.00049 0.00083 2.06331 A16 1.85791 0.00001 -0.00009 -0.00008 -0.00017 1.85775 A17 1.89429 -0.00004 0.00027 -0.00035 -0.00008 1.89421 A18 1.87839 -0.00002 -0.00028 -0.00001 -0.00029 1.87810 A19 1.92785 0.00002 0.00011 0.00006 0.00017 1.92801 A20 1.95502 -0.00007 0.00019 -0.00054 -0.00035 1.95467 A21 1.82430 0.00002 -0.00005 0.00007 0.00002 1.82431 A22 1.92209 0.00002 -0.00001 0.00014 0.00013 1.92221 A23 1.89233 -0.00002 -0.00028 0.00020 -0.00008 1.89226 A24 1.93937 0.00003 0.00003 0.00009 0.00012 1.93950 A25 1.92089 0.00001 -0.00014 0.00011 -0.00003 1.92086 A26 1.92838 0.00000 -0.00004 0.00007 0.00004 1.92842 A27 1.92536 0.00001 0.00018 -0.00008 0.00010 1.92547 A28 1.89815 -0.00001 0.00000 -0.00006 -0.00006 1.89809 A29 1.89276 -0.00001 -0.00003 -0.00007 -0.00010 1.89266 A30 1.89760 0.00000 0.00004 0.00001 0.00005 1.89764 A31 1.91214 0.00001 0.00002 -0.00001 0.00002 1.91216 A32 1.93674 0.00001 0.00005 0.00011 0.00016 1.93690 A33 1.92973 -0.00001 0.00008 -0.00015 -0.00007 1.92966 A34 1.89358 -0.00001 -0.00006 0.00002 -0.00004 1.89354 A35 1.89445 -0.00001 -0.00007 -0.00003 -0.00009 1.89436 A36 1.89632 0.00000 -0.00002 0.00005 0.00003 1.89634 A37 1.99896 -0.00001 0.00021 -0.00043 -0.00021 1.99875 A38 1.89398 0.00004 0.00001 0.00004 0.00005 1.89403 A39 1.77255 0.00003 -0.00002 0.00008 0.00006 1.77261 D1 1.06471 0.00001 0.00059 0.00041 0.00100 1.06571 D2 -3.01688 -0.00001 0.00066 0.00024 0.00089 -3.01599 D3 -1.05530 -0.00001 0.00045 0.00001 0.00047 -1.05483 D4 -1.02339 0.00002 0.00050 0.00060 0.00111 -1.02228 D5 1.17821 0.00000 0.00057 0.00043 0.00100 1.17921 D6 3.13980 0.00000 0.00037 0.00020 0.00057 3.14037 D7 -3.11315 0.00002 0.00051 0.00045 0.00096 -3.11219 D8 -0.91155 0.00000 0.00058 0.00027 0.00085 -0.91070 D9 1.05003 0.00000 0.00037 0.00005 0.00042 1.05046 D10 -2.94610 0.00001 0.00057 0.00105 0.00161 -2.94448 D11 1.33879 0.00002 0.00081 0.00119 0.00200 1.34079 D12 -0.79756 0.00001 0.00118 0.00089 0.00207 -0.79549 D13 1.11956 0.00000 0.00051 0.00112 0.00162 1.12119 D14 -0.87874 0.00001 0.00075 0.00126 0.00201 -0.87673 D15 -3.01509 0.00000 0.00112 0.00096 0.00208 -3.01301 D16 -0.81067 -0.00001 0.00036 0.00105 0.00141 -0.80926 D17 -2.80897 0.00000 0.00060 0.00119 0.00179 -2.80718 D18 1.33787 -0.00001 0.00097 0.00089 0.00186 1.33973 D19 -1.09014 0.00000 0.00085 0.00146 0.00231 -1.08783 D20 3.10254 0.00000 0.00088 0.00137 0.00225 3.10478 D21 0.99707 0.00000 0.00082 0.00133 0.00216 0.99923 D22 1.16047 -0.00001 0.00090 0.00145 0.00236 1.16283 D23 -0.93004 -0.00001 0.00093 0.00136 0.00229 -0.92774 D24 -3.03551 -0.00001 0.00088 0.00132 0.00220 -3.03330 D25 -3.12941 0.00003 0.00124 0.00184 0.00308 -3.12633 D26 1.06326 0.00002 0.00127 0.00175 0.00302 1.06628 D27 -1.04220 0.00002 0.00122 0.00171 0.00293 -1.03928 D28 0.83473 0.00000 0.00271 0.00266 0.00536 0.84009 D29 -1.36075 0.00001 0.00271 0.00244 0.00515 -1.35560 D30 2.90220 0.00002 0.00257 0.00251 0.00508 2.90728 D31 -0.60839 -0.00002 -0.00133 -0.00137 -0.00270 -0.61109 D32 -2.75794 -0.00001 -0.00152 -0.00120 -0.00273 -2.76067 D33 1.42367 -0.00002 -0.00163 -0.00106 -0.00270 1.42097 D34 1.53046 0.00000 -0.00084 -0.00137 -0.00220 1.52826 D35 -0.61909 0.00001 -0.00103 -0.00120 -0.00224 -0.62133 D36 -2.72066 0.00000 -0.00114 -0.00106 -0.00221 -2.72287 D37 -2.74859 -0.00001 -0.00095 -0.00163 -0.00259 -2.75118 D38 1.38504 0.00000 -0.00115 -0.00147 -0.00262 1.38242 D39 -0.71653 -0.00002 -0.00126 -0.00133 -0.00259 -0.71912 D40 1.17415 -0.00001 -0.00030 -0.00069 -0.00099 1.17316 D41 -0.92238 -0.00001 -0.00018 -0.00074 -0.00092 -0.92330 D42 -3.02111 -0.00001 -0.00032 -0.00075 -0.00107 -3.02219 D43 -0.97865 0.00000 -0.00056 -0.00048 -0.00105 -0.97970 D44 -3.07518 0.00000 -0.00044 -0.00053 -0.00098 -3.07616 D45 1.10927 0.00000 -0.00058 -0.00055 -0.00113 1.10814 D46 -3.07578 0.00000 -0.00023 -0.00089 -0.00111 -3.07690 D47 1.11087 0.00000 -0.00011 -0.00094 -0.00104 1.10983 D48 -0.98786 0.00000 -0.00025 -0.00095 -0.00120 -0.98905 D49 -2.97650 -0.00002 0.00036 0.00000 0.00036 -2.97614 D50 -0.91998 0.00000 0.00033 0.00020 0.00053 -0.91946 D51 1.19470 0.00003 0.00015 0.00056 0.00071 1.19541 D52 1.78432 0.00000 0.00041 0.00051 0.00092 1.78524 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007611 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-5.141184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.432695 -1.845942 0.109209 2 6 0 1.170582 -1.344479 0.728523 3 1 0 0.819397 -1.358276 1.758625 4 1 0 2.110796 -1.891703 0.665019 5 6 0 1.375462 0.091400 0.289542 6 6 0 0.130279 0.980008 0.372120 7 1 0 0.356245 1.908907 -0.153531 8 1 0 -0.025589 1.247738 1.420260 9 6 0 -1.185626 0.428230 -0.163358 10 1 0 -1.007836 -0.203201 -1.036495 11 6 0 -2.166299 1.532913 -0.508765 12 1 0 -1.797802 2.107749 -1.358637 13 1 0 -2.297493 2.206146 0.339607 14 1 0 -3.133441 1.110672 -0.772331 15 6 0 2.527662 0.746505 1.033379 16 1 0 2.302637 0.778804 2.098438 17 1 0 2.688865 1.765754 0.683107 18 1 0 3.446570 0.179739 0.890664 19 8 0 1.855774 0.112910 -1.113702 20 8 0 1.175413 -0.634910 -1.927359 21 8 0 -1.686843 -0.393931 0.894434 22 8 0 -2.802859 -1.127613 0.406176 23 1 0 -2.413046 -1.995233 0.256816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086044 0.000000 3 H 1.762932 1.088408 0.000000 4 H 1.768343 1.089719 1.774325 0.000000 5 C 2.162087 1.515396 2.137516 2.148114 0.000000 6 C 2.854219 2.571476 2.804435 3.500708 1.531967 7 H 3.764806 3.467807 3.813835 4.265338 2.130364 8 H 3.391126 2.937502 2.760399 3.871773 2.139763 9 C 2.804482 3.080530 3.302385 4.115179 2.622545 10 H 2.467056 3.027096 3.533507 3.933453 2.743222 11 C 4.307356 4.576575 4.734386 5.603507 3.906318 12 H 4.770887 5.008534 5.346063 5.947095 4.105089 13 H 4.891465 4.978528 4.943048 6.027543 4.238544 14 H 4.715507 5.177349 5.303430 6.211460 4.743067 15 C 3.458866 2.511338 2.806111 2.696222 1.519876 16 H 3.787216 2.768852 2.623468 3.036956 2.145760 17 H 4.296977 3.461328 3.796211 3.702903 2.164113 18 H 3.714498 2.744020 3.165578 2.475092 2.158388 19 O 2.712521 2.446889 3.389503 2.692092 1.483326 20 O 2.483110 2.749039 3.773126 3.029008 2.341408 21 O 2.686513 3.015948 2.820997 4.088766 3.158979 22 O 3.327611 3.992389 3.873379 4.979441 4.354074 23 H 2.853475 3.672653 3.620750 4.543401 4.325263 6 7 8 9 10 6 C 0.000000 7 H 1.090974 0.000000 8 H 1.092965 1.749217 0.000000 9 C 1.524073 2.137724 2.127234 0.000000 10 H 2.163211 2.664834 3.017561 1.092100 0.000000 11 C 2.521097 2.575032 2.895703 1.517019 2.152818 12 H 2.825741 2.476234 3.406262 2.150403 2.463394 13 H 2.720027 2.715486 2.692193 2.156433 3.059710 14 H 3.461026 3.632905 3.805914 2.151872 2.512815 15 C 2.497846 2.734042 2.630590 3.914331 4.205480 16 H 2.782049 3.183856 2.469911 4.172122 4.663836 17 H 2.694527 2.482251 2.860069 4.185350 4.527627 18 H 3.450667 3.691947 3.671101 4.757094 4.868502 19 O 2.436567 2.529055 3.353853 3.201983 2.882039 20 O 2.997977 3.207570 4.024092 3.133124 2.397204 21 O 2.337188 3.251999 2.394021 1.430417 2.055703 22 O 3.611997 4.417427 3.792609 2.315267 2.481521 23 H 3.915846 4.804130 4.191708 2.748869 2.618902 11 12 13 14 15 11 C 0.000000 12 H 1.090188 0.000000 13 H 1.090958 1.772965 0.000000 14 H 1.087712 1.766875 1.770671 0.000000 15 C 5.002990 5.126828 5.088614 5.953259 0.000000 16 H 5.228534 5.525492 5.127571 6.156491 1.089050 17 H 5.004736 4.941240 5.017540 6.037108 1.089746 18 H 5.940856 6.023289 6.115901 6.850454 1.089028 19 O 4.308065 4.169891 4.872717 5.099444 2.337271 20 O 4.228344 4.084804 5.027107 4.790340 3.535938 21 O 2.431372 3.368537 2.727843 2.671063 4.368289 22 O 2.884566 3.819983 3.372502 2.551094 5.685082 23 H 3.618675 4.452266 4.203782 3.350336 5.703576 16 17 18 19 20 16 H 0.000000 17 H 1.768164 0.000000 18 H 1.768100 1.769927 0.000000 19 O 3.310732 2.579624 2.559801 0.000000 20 O 4.413191 3.855938 3.709860 1.297753 0.000000 21 O 4.329074 4.884231 5.165369 4.103612 4.026548 22 O 5.706510 6.213477 6.403066 5.054878 4.638404 23 H 5.772739 6.352656 6.282306 4.954333 4.415669 21 22 23 21 O 0.000000 22 O 1.422033 0.000000 23 H 1.870319 0.962822 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.403224 -1.753635 0.677979 2 6 0 -1.120774 -1.569120 -0.116104 3 1 0 -0.730504 -1.998607 -1.036899 4 1 0 -2.058534 -2.062585 0.138037 5 6 0 -1.353147 -0.085055 -0.316058 6 6 0 -0.112518 0.718348 -0.718931 7 1 0 -0.365407 1.775981 -0.631276 8 1 0 0.081127 0.533381 -1.778583 9 6 0 1.186190 0.466531 0.037867 10 1 0 0.980073 0.247599 1.087756 11 6 0 2.144559 1.637246 -0.073054 12 1 0 1.739589 2.502936 0.451436 13 1 0 2.302855 1.903405 -1.119137 14 1 0 3.104142 1.383340 0.371751 15 6 0 -2.481122 0.178631 -1.300011 16 1 0 -2.215936 -0.226153 -2.275642 17 1 0 -2.663302 1.247675 -1.407253 18 1 0 -3.400462 -0.299475 -0.965031 19 8 0 -1.886721 0.502437 0.937101 20 8 0 -1.232183 0.172422 2.008004 21 8 0 1.733583 -0.707148 -0.569529 22 8 0 2.835737 -1.148631 0.213112 23 1 0 2.447128 -1.885992 0.695095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9109914 0.8112865 0.7976440 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 605.1195744163 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 = 605.1038167294 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000826 0.000085 -0.000008 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184321498 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018578 0.000008325 -0.000003384 2 6 0.000023347 -0.000012212 -0.000020520 3 1 -0.000012616 -0.000011130 0.000009596 4 1 0.000013939 0.000000600 0.000007371 5 6 -0.000011724 0.000040610 0.000006707 6 6 0.000012174 -0.000042891 -0.000017651 7 1 -0.000010143 0.000012141 -0.000019634 8 1 0.000004261 0.000011673 0.000017990 9 6 0.000015175 -0.000037114 0.000057059 10 1 0.000005477 -0.000010345 -0.000008971 11 6 0.000002356 0.000013762 0.000006412 12 1 -0.000004269 0.000010613 -0.000009504 13 1 -0.000000620 0.000005632 0.000012668 14 1 -0.000017479 0.000000523 -0.000003717 15 6 -0.000002363 0.000007470 0.000005801 16 1 -0.000000673 -0.000003947 0.000009501 17 1 0.000002336 0.000006918 -0.000003946 18 1 0.000009065 -0.000010584 -0.000002574 19 8 -0.000015237 -0.000032953 -0.000027899 20 8 0.000017998 0.000017620 0.000015785 21 8 -0.000037396 -0.000001558 -0.000040145 22 8 0.000002334 0.000071344 0.000019069 23 1 0.000022636 -0.000044497 -0.000010014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071344 RMS 0.000020136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051680 RMS 0.000013347 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.43D-07 DEPred=-5.14D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.57D-02 DXMaxT set to 4.93D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00101 0.00323 0.00360 0.00406 0.00441 Eigenvalues --- 0.00621 0.00725 0.01129 0.03375 0.04113 Eigenvalues --- 0.04296 0.04706 0.05235 0.05526 0.05567 Eigenvalues --- 0.05663 0.05708 0.05717 0.05840 0.06668 Eigenvalues --- 0.07659 0.07830 0.09258 0.12695 0.15550 Eigenvalues --- 0.15861 0.15979 0.16000 0.16000 0.16002 Eigenvalues --- 0.16013 0.16118 0.16186 0.16363 0.16638 Eigenvalues --- 0.17035 0.18830 0.19745 0.23604 0.24550 Eigenvalues --- 0.26393 0.29056 0.29865 0.30158 0.32214 Eigenvalues --- 0.33136 0.33747 0.33876 0.34056 0.34079 Eigenvalues --- 0.34112 0.34200 0.34226 0.34260 0.34299 Eigenvalues --- 0.34422 0.34814 0.36078 0.37987 0.38485 Eigenvalues --- 0.40899 0.57382 0.58383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.84260822D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07093 -0.01055 -0.05493 -0.01389 0.00844 Iteration 1 RMS(Cart)= 0.00152858 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05233 0.00001 -0.00001 0.00005 0.00004 2.05237 R2 2.05679 0.00001 -0.00003 0.00003 0.00000 2.05680 R3 2.05927 0.00001 -0.00003 0.00003 0.00001 2.05928 R4 2.86368 0.00001 0.00000 0.00006 0.00006 2.86375 R5 2.89500 -0.00001 -0.00004 -0.00004 -0.00008 2.89492 R6 2.87215 0.00001 0.00002 0.00004 0.00005 2.87220 R7 2.80308 0.00001 -0.00002 0.00000 -0.00002 2.80306 R8 2.06164 0.00002 -0.00002 0.00005 0.00003 2.06167 R9 2.06540 0.00002 -0.00002 0.00006 0.00004 2.06544 R10 2.88008 0.00000 0.00001 0.00000 0.00001 2.88009 R11 2.06377 0.00001 -0.00005 0.00004 -0.00001 2.06376 R12 2.86675 0.00003 -0.00004 0.00009 0.00005 2.86680 R13 2.70310 -0.00003 0.00001 -0.00007 -0.00006 2.70304 R14 2.06016 0.00001 -0.00002 0.00004 0.00001 2.06017 R15 2.06161 0.00001 -0.00003 0.00003 0.00001 2.06162 R16 2.05548 0.00002 -0.00003 0.00005 0.00002 2.05550 R17 2.05801 0.00001 -0.00002 0.00003 0.00001 2.05801 R18 2.05932 0.00001 -0.00002 0.00003 0.00000 2.05932 R19 2.05797 0.00001 -0.00002 0.00004 0.00001 2.05798 R20 2.45240 -0.00003 -0.00006 -0.00006 -0.00012 2.45228 R21 2.68725 -0.00004 0.00003 -0.00012 -0.00009 2.68716 R22 1.81947 0.00005 -0.00007 0.00010 0.00002 1.81949 A1 1.89085 -0.00001 0.00002 -0.00007 -0.00006 1.89080 A2 1.89770 0.00002 0.00000 0.00012 0.00012 1.89781 A3 1.94354 -0.00002 -0.00004 -0.00018 -0.00021 1.94333 A4 1.90411 0.00000 0.00001 0.00001 0.00002 1.90413 A5 1.90689 0.00002 0.00002 0.00014 0.00016 1.90704 A6 1.92015 0.00000 -0.00001 -0.00001 -0.00002 1.92013 A7 2.00877 0.00001 0.00001 0.00004 0.00005 2.00882 A8 1.94887 0.00000 0.00001 0.00000 0.00001 1.94888 A9 1.90875 -0.00001 -0.00011 -0.00022 -0.00033 1.90842 A10 1.91748 -0.00001 0.00000 0.00002 0.00002 1.91749 A11 1.88155 0.00001 0.00011 0.00011 0.00022 1.88176 A12 1.78366 0.00000 -0.00001 0.00005 0.00004 1.78370 A13 1.87502 -0.00001 0.00000 -0.00003 -0.00003 1.87499 A14 1.88567 -0.00002 -0.00007 -0.00002 -0.00009 1.88558 A15 2.06331 0.00005 0.00011 0.00023 0.00034 2.06365 A16 1.85775 0.00001 -0.00003 -0.00004 -0.00007 1.85768 A17 1.89421 -0.00003 0.00004 -0.00017 -0.00013 1.89408 A18 1.87810 -0.00001 -0.00007 0.00001 -0.00006 1.87804 A19 1.92801 0.00000 0.00003 0.00002 0.00006 1.92807 A20 1.95467 -0.00003 0.00001 -0.00012 -0.00011 1.95455 A21 1.82431 0.00004 -0.00002 0.00017 0.00015 1.82446 A22 1.92221 0.00002 0.00001 0.00006 0.00006 1.92228 A23 1.89226 -0.00001 -0.00005 0.00001 -0.00003 1.89222 A24 1.93950 -0.00002 0.00001 -0.00013 -0.00012 1.93938 A25 1.92086 0.00001 -0.00003 0.00008 0.00006 1.92091 A26 1.92842 -0.00001 0.00000 -0.00004 -0.00004 1.92838 A27 1.92547 0.00001 0.00003 0.00004 0.00007 1.92554 A28 1.89809 0.00000 0.00000 -0.00001 -0.00001 1.89808 A29 1.89266 -0.00001 -0.00001 -0.00004 -0.00005 1.89260 A30 1.89764 0.00000 0.00001 -0.00003 -0.00003 1.89762 A31 1.91216 0.00000 0.00000 -0.00001 -0.00001 1.91214 A32 1.93690 0.00000 0.00002 0.00003 0.00005 1.93695 A33 1.92966 0.00000 0.00001 -0.00005 -0.00004 1.92962 A34 1.89354 0.00000 -0.00001 0.00003 0.00002 1.89356 A35 1.89436 0.00000 -0.00002 -0.00001 -0.00003 1.89432 A36 1.89634 0.00000 0.00000 0.00002 0.00001 1.89635 A37 1.99875 0.00001 0.00000 -0.00002 -0.00002 1.99873 A38 1.89403 -0.00002 0.00000 -0.00005 -0.00005 1.89397 A39 1.77261 0.00000 -0.00001 -0.00001 -0.00002 1.77259 D1 1.06571 0.00000 0.00018 0.00027 0.00044 1.06615 D2 -3.01599 0.00000 0.00019 0.00033 0.00051 -3.01548 D3 -1.05483 0.00000 0.00011 0.00027 0.00038 -1.05445 D4 -1.02228 0.00001 0.00017 0.00038 0.00055 -1.02173 D5 1.17921 0.00000 0.00018 0.00044 0.00062 1.17982 D6 3.14037 0.00000 0.00010 0.00038 0.00048 3.14085 D7 -3.11219 0.00000 0.00015 0.00029 0.00044 -3.11175 D8 -0.91070 0.00000 0.00016 0.00035 0.00051 -0.91020 D9 1.05046 0.00000 0.00008 0.00029 0.00037 1.05083 D10 -2.94448 0.00001 0.00030 0.00196 0.00226 -2.94223 D11 1.34079 0.00001 0.00036 0.00203 0.00240 1.34318 D12 -0.79549 0.00000 0.00043 0.00188 0.00231 -0.79319 D13 1.12119 0.00001 0.00028 0.00191 0.00219 1.12338 D14 -0.87673 0.00001 0.00035 0.00198 0.00233 -0.87440 D15 -3.01301 0.00000 0.00042 0.00182 0.00224 -3.01077 D16 -0.80926 0.00000 0.00024 0.00179 0.00203 -0.80723 D17 -2.80718 0.00000 0.00031 0.00186 0.00217 -2.80501 D18 1.33973 -0.00001 0.00038 0.00170 0.00208 1.34181 D19 -1.08783 0.00000 0.00033 0.00039 0.00073 -1.08711 D20 3.10478 -0.00001 0.00033 0.00035 0.00068 3.10546 D21 0.99923 -0.00001 0.00032 0.00034 0.00065 0.99988 D22 1.16283 0.00000 0.00035 0.00046 0.00081 1.16364 D23 -0.92774 0.00000 0.00035 0.00041 0.00076 -0.92698 D24 -3.03330 0.00000 0.00033 0.00040 0.00074 -3.03256 D25 -3.12633 0.00001 0.00047 0.00062 0.00108 -3.12525 D26 1.06628 0.00001 0.00047 0.00057 0.00103 1.06731 D27 -1.03928 0.00001 0.00045 0.00056 0.00101 -1.03827 D28 0.84009 0.00000 0.00080 0.00174 0.00254 0.84263 D29 -1.35560 0.00000 0.00078 0.00177 0.00255 -1.35305 D30 2.90728 0.00000 0.00075 0.00168 0.00243 2.90970 D31 -0.61109 0.00000 -0.00037 -0.00012 -0.00050 -0.61158 D32 -2.76067 -0.00001 -0.00041 -0.00013 -0.00054 -2.76122 D33 1.42097 0.00001 -0.00042 -0.00001 -0.00043 1.42054 D34 1.52826 0.00000 -0.00026 -0.00014 -0.00040 1.52787 D35 -0.62133 0.00000 -0.00030 -0.00014 -0.00044 -0.62177 D36 -2.72287 0.00001 -0.00031 -0.00002 -0.00033 -2.72319 D37 -2.75118 -0.00001 -0.00030 -0.00027 -0.00057 -2.75175 D38 1.38242 -0.00001 -0.00034 -0.00027 -0.00061 1.38180 D39 -0.71912 0.00000 -0.00035 -0.00015 -0.00050 -0.71963 D40 1.17316 -0.00001 -0.00011 -0.00001 -0.00011 1.17304 D41 -0.92330 -0.00001 -0.00008 -0.00003 -0.00011 -0.92341 D42 -3.02219 -0.00001 -0.00012 0.00002 -0.00010 -3.02229 D43 -0.97970 0.00000 -0.00016 0.00001 -0.00015 -0.97985 D44 -3.07616 0.00000 -0.00014 -0.00001 -0.00015 -3.07631 D45 1.10814 0.00000 -0.00017 0.00003 -0.00014 1.10800 D46 -3.07690 0.00001 -0.00012 0.00004 -0.00008 -3.07697 D47 1.10983 0.00001 -0.00009 0.00002 -0.00007 1.10976 D48 -0.98905 0.00001 -0.00013 0.00007 -0.00006 -0.98911 D49 -2.97614 -0.00002 0.00008 -0.00037 -0.00030 -2.97644 D50 -0.91946 0.00000 0.00008 -0.00025 -0.00017 -0.91963 D51 1.19541 0.00000 0.00007 -0.00026 -0.00019 1.19522 D52 1.78524 -0.00001 0.00011 -0.00076 -0.00065 1.78460 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005112 0.001800 NO RMS Displacement 0.001529 0.001200 NO Predicted change in Energy=-8.818129D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.433490 -1.845779 0.106702 2 6 0 1.170475 -1.344650 0.727399 3 1 0 0.817720 -1.359065 1.756958 4 1 0 2.110857 -1.891719 0.665007 5 6 0 1.375801 0.091458 0.289263 6 6 0 0.130612 0.980063 0.370966 7 1 0 0.356385 1.908247 -0.156061 8 1 0 -0.024808 1.249314 1.418802 9 6 0 -1.185661 0.427855 -0.163168 10 1 0 -1.008515 -0.204408 -1.035826 11 6 0 -2.166419 1.532402 -0.508888 12 1 0 -1.798386 2.106571 -1.359421 13 1 0 -2.297022 2.206292 0.339058 14 1 0 -3.133804 1.110137 -0.771575 15 6 0 2.527337 0.746218 1.034489 16 1 0 2.301628 0.777364 2.099441 17 1 0 2.688486 1.765864 0.685344 18 1 0 3.446494 0.179834 0.891808 19 8 0 1.857587 0.113110 -1.113462 20 8 0 1.176208 -0.632205 -1.928462 21 8 0 -1.686463 -0.393247 0.895603 22 8 0 -2.803011 -1.126874 0.408626 23 1 0 -2.413447 -1.994597 0.259141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086067 0.000000 3 H 1.762915 1.088410 0.000000 4 H 1.768439 1.089723 1.774339 0.000000 5 C 2.161982 1.515430 2.137662 2.148134 0.000000 6 C 2.854287 2.571508 2.804392 3.500709 1.531923 7 H 3.764001 3.467648 3.814158 4.265216 2.130316 8 H 3.392823 2.938603 2.761855 3.872385 2.139672 9 C 2.804264 3.079978 3.300531 4.115013 2.622774 10 H 2.465532 3.026072 3.531007 3.933235 2.743786 11 C 4.307039 4.576101 4.732835 5.603367 3.906493 12 H 4.769891 5.007982 5.344760 5.947000 4.105399 13 H 4.891724 4.978306 4.942047 6.027382 4.238470 14 H 4.715337 5.176845 5.301413 6.211391 4.743377 15 C 3.458821 2.511396 2.806594 2.696051 1.519905 16 H 3.787061 2.768565 2.623663 3.036116 2.145779 17 H 4.296953 3.461420 3.796486 3.702970 2.164177 18 H 3.714525 2.744330 3.166567 2.475217 2.158388 19 O 2.711844 2.446622 3.389386 2.691921 1.483316 20 O 2.483201 2.749766 3.773482 3.030846 2.341331 21 O 2.688199 3.015884 2.818806 4.088793 3.159121 22 O 3.329102 3.992196 3.870608 4.979640 4.354428 23 H 2.854896 3.672355 3.617706 4.543637 4.325613 6 7 8 9 10 6 C 0.000000 7 H 1.090989 0.000000 8 H 1.092984 1.749199 0.000000 9 C 1.524076 2.137643 2.127206 0.000000 10 H 2.163249 2.664629 3.017646 1.092094 0.000000 11 C 2.521027 2.574934 2.895277 1.517047 2.152885 12 H 2.825649 2.475974 3.405730 2.150474 2.463582 13 H 2.719938 2.715611 2.691581 2.156430 3.059743 14 H 3.461031 3.632803 3.805651 2.151959 2.512909 15 C 2.497847 2.735097 2.629496 3.914345 4.206204 16 H 2.782449 3.185931 2.469476 4.171660 4.663778 17 H 2.694260 2.483331 2.857753 4.185601 4.529041 18 H 3.450611 3.692453 3.670347 4.757242 4.869345 19 O 2.436714 2.528387 3.353615 3.203668 2.884682 20 O 2.996673 3.204280 4.023274 3.133436 2.398505 21 O 2.337303 3.252091 2.394335 1.430387 2.055648 22 O 3.612028 4.417309 3.792774 2.315157 2.481451 23 H 3.915782 4.803806 4.192060 2.748468 2.618311 11 12 13 14 15 11 C 0.000000 12 H 1.090195 0.000000 13 H 1.090961 1.772967 0.000000 14 H 1.087725 1.766858 1.770668 0.000000 15 C 5.003144 5.127694 5.088210 5.953388 0.000000 16 H 5.228471 5.526358 5.127218 6.156086 1.089053 17 H 5.005077 4.942587 5.016890 6.037521 1.089747 18 H 5.941059 6.024044 6.115557 6.850739 1.089035 19 O 4.309585 4.171393 4.873602 5.101464 2.337324 20 O 4.227750 4.083248 5.026136 4.790653 3.536196 21 O 2.431271 3.368494 2.727659 2.671038 4.367354 22 O 2.884238 3.819742 3.372070 2.550788 5.684434 23 H 3.618096 4.451699 4.203262 3.349727 5.703033 16 17 18 19 20 16 H 0.000000 17 H 1.768181 0.000000 18 H 1.768089 1.769942 0.000000 19 O 3.310763 2.580250 2.559332 0.000000 20 O 4.413328 3.856125 3.710462 1.297689 0.000000 21 O 4.327173 4.883252 5.164851 4.105244 4.028316 22 O 5.704588 6.212974 6.402910 5.057221 4.641214 23 H 5.770824 6.352357 6.282303 4.956632 4.418976 21 22 23 21 O 0.000000 22 O 1.421983 0.000000 23 H 1.870271 0.962834 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.403741 -1.748221 0.691870 2 6 0 -1.120034 -1.570012 -0.104816 3 1 0 -0.727709 -2.005796 -1.021772 4 1 0 -2.057912 -2.062337 0.151106 5 6 0 -1.353092 -0.087518 -0.315583 6 6 0 -0.112511 0.713863 -0.722442 7 1 0 -0.365546 1.771923 -0.640356 8 1 0 0.081169 0.523419 -1.781136 9 6 0 1.186354 0.466441 0.035543 10 1 0 0.980502 0.253484 1.086706 11 6 0 2.144563 1.636638 -0.082379 12 1 0 1.739600 2.505369 0.437078 13 1 0 2.302635 1.896654 -1.130044 14 1 0 3.104291 1.385536 0.363734 15 6 0 -2.479985 0.168485 -1.302844 16 1 0 -2.213590 -0.243680 -2.275053 17 1 0 -2.662281 1.236640 -1.418438 18 1 0 -3.399605 -0.307287 -0.965297 19 8 0 -1.888806 0.508018 0.932846 20 8 0 -1.233707 0.188131 2.006399 21 8 0 1.733907 -0.710564 -0.565166 22 8 0 2.836408 -1.147053 0.219693 23 1 0 2.448012 -1.881334 0.706550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9112111 0.8112211 0.7973448 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 605.1058782653 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 = 605.0901202573 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003379 0.000171 -0.000088 Ang= 0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184321908 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012607 -0.000001668 0.000000664 2 6 0.000014915 0.000000394 -0.000006434 3 1 -0.000006357 -0.000005965 0.000007796 4 1 0.000006228 -0.000002629 0.000001001 5 6 -0.000004659 0.000000680 0.000016717 6 6 -0.000006919 -0.000008618 -0.000000369 7 1 -0.000004355 0.000007695 -0.000008877 8 1 -0.000002679 0.000006976 0.000006939 9 6 0.000003724 -0.000020781 0.000033693 10 1 0.000010602 -0.000000001 -0.000021177 11 6 0.000003033 0.000017003 -0.000008093 12 1 -0.000001317 0.000007096 -0.000004844 13 1 0.000001099 0.000004715 0.000011143 14 1 -0.000006023 -0.000002140 0.000001986 15 6 -0.000005372 -0.000005737 -0.000009690 16 1 -0.000004256 -0.000004134 0.000004218 17 1 0.000000045 0.000005490 -0.000005298 18 1 0.000007617 -0.000006572 -0.000003449 19 8 0.000033245 0.000019603 -0.000003622 20 8 -0.000022368 -0.000012709 -0.000004794 21 8 -0.000009230 0.000003142 -0.000014976 22 8 -0.000004235 0.000038379 0.000015206 23 1 0.000009865 -0.000040220 -0.000007739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040220 RMS 0.000012308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042394 RMS 0.000007990 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.10D-07 DEPred=-8.82D-08 R= 4.65D+00 Trust test= 4.65D+00 RLast= 8.68D-03 DXMaxT set to 4.93D-01 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00298 0.00361 0.00409 0.00450 Eigenvalues --- 0.00626 0.00736 0.01136 0.03375 0.04102 Eigenvalues --- 0.04334 0.04701 0.05258 0.05463 0.05566 Eigenvalues --- 0.05671 0.05702 0.05718 0.05826 0.06737 Eigenvalues --- 0.07638 0.07847 0.09245 0.12418 0.15614 Eigenvalues --- 0.15823 0.15914 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16091 0.16232 0.16415 0.16615 Eigenvalues --- 0.17258 0.18915 0.19358 0.23713 0.24532 Eigenvalues --- 0.27399 0.29080 0.29853 0.30320 0.32500 Eigenvalues --- 0.33151 0.33722 0.33887 0.34062 0.34087 Eigenvalues --- 0.34107 0.34202 0.34234 0.34265 0.34308 Eigenvalues --- 0.34439 0.34941 0.36143 0.36621 0.38768 Eigenvalues --- 0.41177 0.55595 0.59998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.35944687D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86228 0.29373 -0.22292 0.04776 0.01915 Iteration 1 RMS(Cart)= 0.00083418 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05237 0.00001 -0.00001 0.00003 0.00001 2.05238 R2 2.05680 0.00001 0.00000 0.00002 0.00003 2.05682 R3 2.05928 0.00001 -0.00001 0.00002 0.00001 2.05929 R4 2.86375 0.00001 0.00002 0.00001 0.00002 2.86377 R5 2.89492 0.00001 -0.00003 0.00004 0.00001 2.89493 R6 2.87220 -0.00001 0.00001 -0.00003 -0.00002 2.87219 R7 2.80306 0.00001 -0.00001 0.00006 0.00005 2.80312 R8 2.06167 0.00001 0.00000 0.00003 0.00003 2.06170 R9 2.06544 0.00001 0.00001 0.00002 0.00003 2.06547 R10 2.88009 -0.00001 -0.00003 0.00002 -0.00001 2.88008 R11 2.06376 0.00002 0.00001 0.00002 0.00003 2.06379 R12 2.86680 0.00002 0.00000 0.00007 0.00007 2.86687 R13 2.70304 0.00000 0.00000 -0.00003 -0.00003 2.70301 R14 2.06017 0.00001 0.00000 0.00002 0.00002 2.06019 R15 2.06162 0.00001 0.00000 0.00002 0.00002 2.06164 R16 2.05550 0.00001 -0.00002 0.00003 0.00002 2.05552 R17 2.05801 0.00001 0.00000 0.00001 0.00001 2.05803 R18 2.05932 0.00001 -0.00001 0.00002 0.00001 2.05934 R19 2.05798 0.00001 -0.00001 0.00003 0.00002 2.05800 R20 2.45228 0.00002 -0.00008 0.00008 0.00000 2.45228 R21 2.68716 -0.00001 -0.00001 0.00002 0.00001 2.68717 R22 1.81949 0.00004 -0.00002 0.00008 0.00006 1.81955 A1 1.89080 -0.00001 -0.00004 -0.00004 -0.00009 1.89071 A2 1.89781 0.00000 0.00003 0.00007 0.00010 1.89791 A3 1.94333 0.00000 0.00002 -0.00006 -0.00004 1.94329 A4 1.90413 0.00000 -0.00002 0.00000 -0.00002 1.90411 A5 1.90704 0.00001 0.00000 0.00004 0.00004 1.90708 A6 1.92013 0.00000 0.00001 -0.00001 0.00001 1.92014 A7 2.00882 0.00000 -0.00001 0.00007 0.00006 2.00887 A8 1.94888 0.00000 0.00001 -0.00003 -0.00002 1.94885 A9 1.90842 0.00000 0.00004 -0.00010 -0.00007 1.90836 A10 1.91749 0.00000 -0.00003 0.00004 0.00001 1.91750 A11 1.88176 0.00000 0.00000 0.00006 0.00005 1.88181 A12 1.78370 0.00000 0.00001 -0.00005 -0.00004 1.78366 A13 1.87499 0.00001 0.00001 0.00000 0.00000 1.87500 A14 1.88558 0.00000 0.00000 0.00000 0.00000 1.88557 A15 2.06365 0.00000 0.00004 0.00013 0.00017 2.06381 A16 1.85768 0.00000 0.00000 -0.00002 -0.00003 1.85765 A17 1.89408 -0.00001 -0.00006 -0.00012 -0.00018 1.89390 A18 1.87804 0.00000 0.00002 0.00001 0.00002 1.87807 A19 1.92807 0.00000 -0.00001 -0.00002 -0.00003 1.92804 A20 1.95455 -0.00001 -0.00009 -0.00005 -0.00014 1.95442 A21 1.82446 0.00001 0.00003 0.00009 0.00013 1.82459 A22 1.92228 0.00001 0.00001 0.00002 0.00003 1.92231 A23 1.89222 0.00000 0.00002 0.00003 0.00005 1.89227 A24 1.93938 0.00000 0.00004 -0.00007 -0.00003 1.93935 A25 1.92091 0.00001 0.00002 0.00005 0.00007 1.92098 A26 1.92838 -0.00001 0.00000 -0.00006 -0.00005 1.92832 A27 1.92554 0.00000 -0.00001 0.00002 0.00001 1.92555 A28 1.89808 0.00000 -0.00001 0.00002 0.00000 1.89808 A29 1.89260 0.00000 -0.00001 0.00000 -0.00001 1.89259 A30 1.89762 0.00000 0.00000 -0.00002 -0.00001 1.89760 A31 1.91214 -0.00001 0.00001 -0.00004 -0.00003 1.91212 A32 1.93695 0.00000 0.00001 -0.00001 0.00000 1.93694 A33 1.92962 0.00000 -0.00001 0.00000 -0.00001 1.92961 A34 1.89356 0.00000 -0.00001 0.00003 0.00003 1.89359 A35 1.89432 0.00000 -0.00001 0.00001 0.00000 1.89433 A36 1.89635 0.00000 0.00000 0.00001 0.00002 1.89637 A37 1.99873 -0.00003 -0.00001 -0.00006 -0.00007 1.99865 A38 1.89397 0.00002 0.00004 -0.00002 0.00001 1.89399 A39 1.77259 0.00001 0.00006 -0.00003 0.00003 1.77263 D1 1.06615 0.00000 -0.00006 0.00007 0.00001 1.06616 D2 -3.01548 0.00000 -0.00012 0.00016 0.00004 -3.01543 D3 -1.05445 0.00000 -0.00008 0.00003 -0.00005 -1.05450 D4 -1.02173 0.00000 -0.00002 0.00014 0.00011 -1.02162 D5 1.17982 0.00000 -0.00008 0.00023 0.00015 1.17998 D6 3.14085 0.00000 -0.00004 0.00009 0.00006 3.14091 D7 -3.11175 0.00000 -0.00001 0.00011 0.00011 -3.11165 D8 -0.91020 0.00000 -0.00006 0.00020 0.00014 -0.91005 D9 1.05083 0.00000 -0.00002 0.00007 0.00005 1.05088 D10 -2.94223 0.00000 -0.00040 0.00005 -0.00035 -2.94257 D11 1.34318 0.00000 -0.00040 0.00008 -0.00032 1.34287 D12 -0.79319 -0.00001 -0.00045 -0.00002 -0.00047 -0.79365 D13 1.12338 0.00000 -0.00037 0.00000 -0.00037 1.12301 D14 -0.87440 0.00000 -0.00037 0.00003 -0.00033 -0.87473 D15 -3.01077 -0.00001 -0.00042 -0.00007 -0.00049 -3.01125 D16 -0.80723 0.00000 -0.00036 0.00001 -0.00035 -0.80759 D17 -2.80501 0.00000 -0.00036 0.00004 -0.00032 -2.80533 D18 1.34181 -0.00001 -0.00041 -0.00006 -0.00047 1.34133 D19 -1.08711 0.00000 -0.00002 0.00003 0.00001 -1.08709 D20 3.10546 0.00000 -0.00002 0.00002 0.00000 3.10546 D21 0.99988 0.00000 -0.00002 0.00001 -0.00001 0.99987 D22 1.16364 0.00000 -0.00006 0.00013 0.00007 1.16371 D23 -0.92698 0.00000 -0.00006 0.00013 0.00006 -0.92692 D24 -3.03256 0.00000 -0.00006 0.00012 0.00005 -3.03251 D25 -3.12525 0.00000 -0.00007 0.00019 0.00012 -3.12513 D26 1.06731 0.00000 -0.00007 0.00018 0.00011 1.06743 D27 -1.03827 0.00000 -0.00007 0.00017 0.00010 -1.03817 D28 0.84263 0.00000 -0.00036 0.00075 0.00039 0.84302 D29 -1.35305 0.00000 -0.00036 0.00069 0.00033 -1.35272 D30 2.90970 0.00000 -0.00033 0.00064 0.00031 2.91002 D31 -0.61158 -0.00001 -0.00033 -0.00064 -0.00098 -0.61256 D32 -2.76122 0.00000 -0.00028 -0.00062 -0.00090 -2.76212 D33 1.42054 0.00000 -0.00030 -0.00057 -0.00087 1.41968 D34 1.52787 0.00000 -0.00034 -0.00066 -0.00100 1.52686 D35 -0.62177 0.00000 -0.00029 -0.00063 -0.00093 -0.62269 D36 -2.72319 0.00000 -0.00031 -0.00058 -0.00089 -2.72409 D37 -2.75175 -0.00001 -0.00037 -0.00074 -0.00111 -2.75286 D38 1.38180 0.00000 -0.00032 -0.00072 -0.00104 1.38077 D39 -0.71963 0.00000 -0.00034 -0.00067 -0.00100 -0.72063 D40 1.17304 0.00000 -0.00014 0.00014 0.00000 1.17304 D41 -0.92341 0.00000 -0.00014 0.00012 -0.00001 -0.92343 D42 -3.02229 0.00000 -0.00014 0.00017 0.00003 -3.02225 D43 -0.97985 0.00000 -0.00007 0.00018 0.00011 -0.97974 D44 -3.07631 0.00000 -0.00007 0.00017 0.00010 -3.07621 D45 1.10800 0.00001 -0.00008 0.00022 0.00014 1.10815 D46 -3.07697 0.00000 -0.00013 0.00018 0.00005 -3.07692 D47 1.10976 0.00000 -0.00013 0.00016 0.00004 1.10980 D48 -0.98911 0.00000 -0.00013 0.00021 0.00008 -0.98903 D49 -2.97644 0.00000 0.00005 -0.00021 -0.00016 -2.97659 D50 -0.91963 0.00000 0.00007 -0.00017 -0.00010 -0.91973 D51 1.19522 0.00001 0.00012 -0.00017 -0.00005 1.19517 D52 1.78460 0.00000 -0.00008 0.00019 0.00011 1.78471 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003601 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-3.238312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.433588 -1.846061 0.107804 2 6 0 1.170615 -1.344622 0.728213 3 1 0 0.817854 -1.358597 1.757790 4 1 0 2.111047 -1.891650 0.666090 5 6 0 1.375816 0.091296 0.289357 6 6 0 0.130629 0.979942 0.370734 7 1 0 0.356472 1.908024 -0.156475 8 1 0 -0.024883 1.249449 1.418506 9 6 0 -1.185674 0.427917 -0.163504 10 1 0 -1.008594 -0.203657 -1.036694 11 6 0 -2.166547 1.532732 -0.508200 12 1 0 -1.798759 2.107587 -1.358387 13 1 0 -2.296952 2.205955 0.340320 14 1 0 -3.134005 1.110659 -0.770967 15 6 0 2.527427 0.746431 1.034120 16 1 0 2.301836 0.778039 2.099090 17 1 0 2.688496 1.765926 0.684476 18 1 0 3.446584 0.179990 0.891579 19 8 0 1.857535 0.112195 -1.113433 20 8 0 1.175813 -0.633280 -1.928003 21 8 0 -1.686296 -0.393986 0.894707 22 8 0 -2.802965 -1.127209 0.407386 23 1 0 -2.413495 -1.994895 0.257235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086074 0.000000 3 H 1.762877 1.088423 0.000000 4 H 1.768510 1.089730 1.774346 0.000000 5 C 2.161969 1.515442 2.137711 2.148154 0.000000 6 C 2.854332 2.571567 2.804455 3.500761 1.531928 7 H 3.764166 3.467738 3.814197 4.265286 2.130335 8 H 3.392686 2.938524 2.761743 3.872316 2.139685 9 C 2.804745 3.080447 3.301080 4.115457 2.622905 10 H 2.467237 3.027482 3.532555 3.934584 2.744234 11 C 4.307715 4.576520 4.732985 5.603852 3.906683 12 H 4.771208 5.008875 5.345246 5.948024 4.105901 13 H 4.891702 4.978060 4.941383 6.027184 4.238349 14 H 4.716158 5.177421 5.301794 6.212049 4.743614 15 C 3.458792 2.511378 2.806685 2.695977 1.519895 16 H 3.787014 2.768511 2.623719 3.035973 2.145754 17 H 4.296931 3.461413 3.796570 3.702924 2.164170 18 H 3.714476 2.744297 3.166669 2.475116 2.158383 19 O 2.711792 2.446597 3.389409 2.691908 1.483345 20 O 2.483193 2.749821 3.773499 3.031084 2.341303 21 O 2.687312 3.015521 2.818892 4.088407 3.158873 22 O 3.328929 3.992435 3.871365 4.979840 4.354411 23 H 2.854883 3.672944 3.619137 4.544149 4.325749 6 7 8 9 10 6 C 0.000000 7 H 1.091004 0.000000 8 H 1.092998 1.749205 0.000000 9 C 1.524072 2.137517 2.127230 0.000000 10 H 2.163235 2.664091 3.017816 1.092110 0.000000 11 C 2.520936 2.574913 2.894680 1.517084 2.152953 12 H 2.825594 2.475771 3.405022 2.150560 2.463675 13 H 2.719776 2.715921 2.690667 2.156432 3.059782 14 H 3.460983 3.632742 3.805219 2.152008 2.513047 15 C 2.497849 2.734933 2.629651 3.914444 4.206469 16 H 2.782467 3.185731 2.469624 4.171888 4.664313 17 H 2.694232 2.483088 2.857966 4.185514 4.528814 18 H 3.450617 3.692331 3.670487 4.757361 4.869705 19 O 2.436789 2.528628 3.353738 3.203618 2.884501 20 O 2.996513 3.204350 4.023116 3.133085 2.398050 21 O 2.337401 3.252251 2.394899 1.430370 2.055679 22 O 3.612119 4.417309 3.793232 2.315159 2.481549 23 H 3.916006 4.803816 4.192826 2.748560 2.618499 11 12 13 14 15 11 C 0.000000 12 H 1.090204 0.000000 13 H 1.090972 1.772986 0.000000 14 H 1.087735 1.766864 1.770675 0.000000 15 C 5.003040 5.127643 5.087848 5.953386 0.000000 16 H 5.228190 5.526005 5.126506 6.155991 1.089060 17 H 5.004827 4.942214 5.016648 6.037317 1.089754 18 H 5.941088 6.024251 6.115278 6.850865 1.089047 19 O 4.310159 4.172539 4.874114 5.101929 2.337305 20 O 4.228336 4.084715 5.026594 4.791095 3.536190 21 O 2.431262 3.368524 2.727626 2.671009 4.367545 22 O 2.884200 3.819723 3.372022 2.550716 5.684752 23 H 3.618152 4.451797 4.203288 3.349746 5.703606 16 17 18 19 20 16 H 0.000000 17 H 1.768208 0.000000 18 H 1.768105 1.769966 0.000000 19 O 3.310749 2.580271 2.559247 0.000000 20 O 4.413302 3.856092 3.710505 1.297691 0.000000 21 O 4.327745 4.883464 5.164873 4.104581 4.026987 22 O 5.705333 6.213143 6.403130 5.056607 4.639901 23 H 5.771996 6.352686 6.282757 4.955830 4.417283 21 22 23 21 O 0.000000 22 O 1.421987 0.000000 23 H 1.870320 0.962866 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.403956 -1.751264 0.684338 2 6 0 -1.120434 -1.569562 -0.111401 3 1 0 -0.728361 -2.001592 -1.030256 4 1 0 -2.058382 -2.062761 0.142605 5 6 0 -1.353191 -0.086124 -0.315849 6 6 0 -0.112572 0.716738 -0.719683 7 1 0 -0.365493 1.774507 -0.633391 8 1 0 0.080951 0.530477 -1.779164 9 6 0 1.186426 0.466484 0.037133 10 1 0 0.980789 0.250488 1.087734 11 6 0 2.144957 1.636777 -0.077651 12 1 0 1.740495 2.504116 0.444535 13 1 0 2.302693 1.899828 -1.124620 14 1 0 3.104801 1.384064 0.367325 15 6 0 -2.480333 0.174279 -1.301660 16 1 0 -2.214321 -0.233889 -2.275666 17 1 0 -2.662414 1.242959 -1.412710 18 1 0 -3.399959 -0.302709 -0.965811 19 8 0 -1.888486 0.504178 0.935275 20 8 0 -1.232866 0.179861 2.007182 21 8 0 1.733471 -0.708860 -0.567239 22 8 0 2.836160 -1.147943 0.215913 23 1 0 2.447809 -1.883661 0.700696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9112090 0.8111936 0.7974398 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 605.1071758115 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 = 605.0914184794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001896 -0.000070 0.000058 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184321737 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003204 -0.000000025 -0.000002117 2 6 0.000000695 0.000000411 -0.000001977 3 1 -0.000001682 -0.000001681 0.000001068 4 1 0.000001138 -0.000000640 -0.000002199 5 6 0.000001864 -0.000009882 0.000003147 6 6 -0.000007186 0.000003279 0.000004317 7 1 -0.000000084 0.000000542 -0.000003147 8 1 0.000000733 0.000001020 0.000001261 9 6 -0.000002096 -0.000017835 0.000016826 10 1 0.000005894 0.000001256 -0.000006012 11 6 0.000002554 0.000011552 -0.000005558 12 1 -0.000000592 0.000001942 0.000000376 13 1 0.000000500 0.000002456 0.000004537 14 1 0.000000942 -0.000001812 0.000003807 15 6 -0.000003236 -0.000002220 -0.000002490 16 1 -0.000000473 -0.000001306 0.000000844 17 1 0.000001590 0.000001675 -0.000001941 18 1 0.000000378 -0.000002048 -0.000001813 19 8 0.000014314 0.000018910 0.000007061 20 8 -0.000012434 -0.000014135 -0.000012116 21 8 -0.000009204 0.000003302 -0.000010109 22 8 0.000007675 0.000014366 0.000008725 23 1 0.000001914 -0.000009127 -0.000002490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018910 RMS 0.000006509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021570 RMS 0.000003443 Search for a local minimum. Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.71D-07 DEPred=-3.24D-08 R=-5.28D+00 Trust test=-5.28D+00 RLast= 3.26D-03 DXMaxT set to 2.46D-01 ITU= -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00343 0.00395 0.00410 0.00450 Eigenvalues --- 0.00628 0.00831 0.01139 0.03348 0.04008 Eigenvalues --- 0.04287 0.04716 0.05207 0.05482 0.05567 Eigenvalues --- 0.05651 0.05704 0.05719 0.05811 0.06837 Eigenvalues --- 0.07642 0.07945 0.09186 0.12507 0.15323 Eigenvalues --- 0.15791 0.15942 0.16001 0.16002 0.16020 Eigenvalues --- 0.16034 0.16116 0.16218 0.16526 0.16636 Eigenvalues --- 0.17249 0.18667 0.19339 0.23890 0.24374 Eigenvalues --- 0.27633 0.29027 0.29323 0.30242 0.32621 Eigenvalues --- 0.33165 0.33688 0.33909 0.34038 0.34087 Eigenvalues --- 0.34108 0.34211 0.34240 0.34271 0.34319 Eigenvalues --- 0.34428 0.34689 0.35210 0.36449 0.38922 Eigenvalues --- 0.41362 0.52676 0.60178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.53765751D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92049 0.12779 -0.07020 -0.02046 0.04238 Iteration 1 RMS(Cart)= 0.00014873 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05238 0.00000 0.00000 0.00000 0.00001 2.05239 R2 2.05682 0.00000 0.00001 -0.00001 0.00001 2.05683 R3 2.05929 0.00000 0.00001 -0.00001 0.00000 2.05929 R4 2.86377 0.00000 0.00000 0.00000 0.00000 2.86377 R5 2.89493 0.00000 0.00001 0.00001 0.00001 2.89494 R6 2.87219 0.00000 0.00000 -0.00001 -0.00001 2.87218 R7 2.80312 0.00000 0.00001 0.00000 0.00001 2.80313 R8 2.06170 0.00000 0.00001 0.00000 0.00001 2.06171 R9 2.06547 0.00000 0.00001 -0.00001 0.00000 2.06547 R10 2.88008 -0.00001 -0.00001 -0.00002 -0.00002 2.88006 R11 2.06379 0.00001 0.00002 0.00000 0.00002 2.06381 R12 2.86687 0.00001 0.00002 0.00001 0.00003 2.86690 R13 2.70301 -0.00001 -0.00001 -0.00002 -0.00003 2.70298 R14 2.06019 0.00000 0.00001 -0.00001 0.00000 2.06019 R15 2.06164 0.00000 0.00001 0.00000 0.00001 2.06165 R16 2.05552 0.00000 0.00001 -0.00001 0.00000 2.05552 R17 2.05803 0.00000 0.00001 -0.00001 0.00000 2.05803 R18 2.05934 0.00000 0.00001 0.00000 0.00001 2.05935 R19 2.05800 0.00000 0.00001 -0.00001 0.00000 2.05800 R20 2.45228 0.00002 0.00001 0.00002 0.00003 2.45231 R21 2.68717 -0.00001 -0.00002 -0.00002 -0.00004 2.68712 R22 1.81955 0.00001 0.00003 -0.00001 0.00002 1.81958 A1 1.89071 0.00000 -0.00001 0.00000 -0.00001 1.89070 A2 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A3 1.94329 0.00000 0.00001 0.00000 0.00001 1.94329 A4 1.90411 0.00000 0.00000 0.00001 0.00001 1.90412 A5 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A6 1.92014 0.00000 0.00000 -0.00001 0.00000 1.92014 A7 2.00887 0.00000 -0.00002 0.00002 0.00000 2.00887 A8 1.94885 0.00000 0.00000 0.00002 0.00003 1.94888 A9 1.90836 0.00000 0.00005 -0.00003 0.00002 1.90838 A10 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A11 1.88181 0.00000 -0.00004 0.00000 -0.00004 1.88177 A12 1.78366 0.00000 0.00002 -0.00002 0.00000 1.78366 A13 1.87500 0.00000 0.00001 -0.00002 -0.00001 1.87499 A14 1.88557 0.00000 0.00002 0.00002 0.00004 1.88562 A15 2.06381 -0.00001 -0.00005 0.00000 -0.00005 2.06376 A16 1.85765 0.00000 0.00001 0.00000 0.00001 1.85766 A17 1.89390 0.00000 -0.00001 -0.00001 -0.00002 1.89388 A18 1.87807 0.00000 0.00003 0.00001 0.00003 1.87810 A19 1.92804 0.00000 -0.00002 -0.00003 -0.00005 1.92799 A20 1.95442 -0.00001 -0.00001 -0.00002 -0.00003 1.95439 A21 1.82459 0.00000 0.00001 -0.00001 0.00001 1.82460 A22 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A23 1.89227 0.00000 0.00001 0.00004 0.00005 1.89232 A24 1.93935 0.00000 0.00000 0.00002 0.00002 1.93936 A25 1.92098 0.00000 0.00001 0.00001 0.00003 1.92100 A26 1.92832 0.00000 0.00000 -0.00001 -0.00001 1.92831 A27 1.92555 -0.00001 -0.00001 -0.00002 -0.00003 1.92552 A28 1.89808 0.00000 0.00000 0.00001 0.00001 1.89809 A29 1.89259 0.00000 0.00000 0.00001 0.00001 1.89260 A30 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A31 1.91212 0.00000 0.00000 -0.00001 0.00000 1.91211 A32 1.93694 0.00000 -0.00001 0.00000 0.00000 1.93694 A33 1.92961 0.00000 -0.00001 0.00001 0.00000 1.92961 A34 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A35 1.89433 0.00000 0.00001 0.00000 0.00001 1.89433 A36 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A37 1.99865 -0.00001 0.00001 -0.00002 -0.00001 1.99864 A38 1.89399 0.00001 0.00001 0.00002 0.00003 1.89402 A39 1.77263 0.00000 0.00002 0.00001 0.00004 1.77266 D1 1.06616 0.00000 -0.00007 -0.00002 -0.00009 1.06608 D2 -3.01543 0.00000 -0.00009 0.00002 -0.00006 -3.01549 D3 -1.05450 0.00000 -0.00004 0.00000 -0.00004 -1.05454 D4 -1.02162 0.00000 -0.00006 -0.00002 -0.00007 -1.02169 D5 1.17998 0.00000 -0.00008 0.00003 -0.00005 1.17992 D6 3.14091 0.00000 -0.00003 0.00000 -0.00003 3.14088 D7 -3.11165 0.00000 -0.00006 -0.00002 -0.00008 -3.11173 D8 -0.91005 0.00000 -0.00008 0.00002 -0.00006 -0.91011 D9 1.05088 0.00000 -0.00002 -0.00001 -0.00003 1.05084 D10 -2.94257 0.00000 0.00003 0.00014 0.00017 -2.94240 D11 1.34287 0.00000 -0.00001 0.00014 0.00014 1.34300 D12 -0.79365 0.00000 -0.00002 0.00011 0.00009 -0.79356 D13 1.12301 0.00000 0.00004 0.00009 0.00013 1.12315 D14 -0.87473 0.00000 0.00001 0.00009 0.00010 -0.87463 D15 -3.01125 0.00000 0.00000 0.00006 0.00006 -3.01119 D16 -0.80759 0.00000 0.00005 0.00011 0.00016 -0.80743 D17 -2.80533 0.00000 0.00002 0.00011 0.00013 -2.80521 D18 1.34133 0.00000 0.00000 0.00008 0.00008 1.34142 D19 -1.08709 0.00000 -0.00014 0.00003 -0.00011 -1.08720 D20 3.10546 0.00000 -0.00014 0.00003 -0.00011 3.10535 D21 0.99987 0.00000 -0.00013 0.00003 -0.00010 0.99977 D22 1.16371 0.00000 -0.00016 0.00008 -0.00009 1.16362 D23 -0.92692 0.00000 -0.00017 0.00008 -0.00009 -0.92701 D24 -3.03251 0.00000 -0.00016 0.00008 -0.00008 -3.03259 D25 -3.12513 0.00000 -0.00021 0.00007 -0.00014 -3.12527 D26 1.06743 0.00000 -0.00021 0.00007 -0.00014 1.06728 D27 -1.03817 0.00000 -0.00020 0.00007 -0.00013 -1.03830 D28 0.84302 0.00000 -0.00038 0.00012 -0.00026 0.84276 D29 -1.35272 0.00000 -0.00036 0.00012 -0.00024 -1.35296 D30 2.91002 0.00000 -0.00035 0.00013 -0.00022 2.90980 D31 -0.61256 0.00000 0.00015 -0.00002 0.00014 -0.61242 D32 -2.76212 0.00000 0.00017 0.00002 0.00019 -2.76192 D33 1.41968 0.00000 0.00017 0.00001 0.00018 1.41986 D34 1.52686 0.00000 0.00012 -0.00005 0.00007 1.52693 D35 -0.62269 0.00000 0.00013 -0.00001 0.00012 -0.62257 D36 -2.72409 0.00000 0.00013 -0.00002 0.00011 -2.72397 D37 -2.75286 0.00000 0.00014 -0.00005 0.00009 -2.75277 D38 1.38077 0.00000 0.00016 -0.00001 0.00014 1.38091 D39 -0.72063 0.00000 0.00015 -0.00002 0.00013 -0.72050 D40 1.17304 0.00000 0.00004 0.00007 0.00011 1.17315 D41 -0.92343 0.00000 0.00003 0.00006 0.00009 -0.92334 D42 -3.02225 0.00000 0.00004 0.00008 0.00012 -3.02214 D43 -0.97974 0.00000 0.00006 0.00012 0.00019 -0.97956 D44 -3.07621 0.00000 0.00005 0.00011 0.00017 -3.07605 D45 1.10815 0.00000 0.00007 0.00013 0.00020 1.10834 D46 -3.07692 0.00000 0.00005 0.00006 0.00011 -3.07681 D47 1.10980 0.00000 0.00004 0.00005 0.00009 1.10988 D48 -0.98903 0.00000 0.00005 0.00007 0.00012 -0.98891 D49 -2.97659 0.00000 -0.00003 0.00009 0.00006 -2.97653 D50 -0.91973 0.00000 -0.00003 0.00007 0.00003 -0.91970 D51 1.19517 0.00000 -0.00003 0.00011 0.00008 1.19525 D52 1.78471 0.00000 -0.00003 -0.00012 -0.00015 1.78456 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-4.561806D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5154 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5319 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5199 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4833 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5241 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5171 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4304 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,13) 1.091 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.422 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9629 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3298 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7422 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3421 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0977 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2678 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0158 -DE/DX = 0.0 ! ! A7 A(2,5,6) 115.0999 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6611 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3408 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.8647 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.8201 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1965 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4294 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.0355 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.2478 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4355 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5124 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6052 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.4684 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.9798 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.5412 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.1404 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.4191 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.1163 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0639 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4848 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3262 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7521 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.4374 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7247 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5561 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9787 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5584 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4945 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5369 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6539 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.5144 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.5175 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.564 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 61.0865 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -172.7714 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.4183 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -58.5345 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 67.6076 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.9608 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -178.2843 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -52.1422 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.2109 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -168.5969 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 76.9406 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -45.4729 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 64.344 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -50.1185 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -172.532 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -46.2713 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -160.7338 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 76.8527 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.2859 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.9298 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.2883 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.6758 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.1085 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.75 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.0567 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 61.1589 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.4826 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 48.3014 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -77.5054 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 166.7318 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -35.0971 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -158.2575 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 81.3414 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 87.4829 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -35.6776 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -156.0786 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -157.7275 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 79.112 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -41.289 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 67.2103 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -52.9085 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -173.1624 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -56.1352 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.254 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 63.492 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -176.2946 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 63.5866 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -56.6673 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -170.5462 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -52.6966 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 68.4782 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 102.2561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.433588 -1.846061 0.107804 2 6 0 1.170615 -1.344622 0.728213 3 1 0 0.817854 -1.358597 1.757790 4 1 0 2.111047 -1.891650 0.666090 5 6 0 1.375816 0.091296 0.289357 6 6 0 0.130629 0.979942 0.370734 7 1 0 0.356472 1.908024 -0.156475 8 1 0 -0.024883 1.249449 1.418506 9 6 0 -1.185674 0.427917 -0.163504 10 1 0 -1.008594 -0.203657 -1.036694 11 6 0 -2.166547 1.532732 -0.508200 12 1 0 -1.798759 2.107587 -1.358387 13 1 0 -2.296952 2.205955 0.340320 14 1 0 -3.134005 1.110659 -0.770967 15 6 0 2.527427 0.746431 1.034120 16 1 0 2.301836 0.778039 2.099090 17 1 0 2.688496 1.765926 0.684476 18 1 0 3.446584 0.179990 0.891579 19 8 0 1.857535 0.112195 -1.113433 20 8 0 1.175813 -0.633280 -1.928003 21 8 0 -1.686296 -0.393986 0.894707 22 8 0 -2.802965 -1.127209 0.407386 23 1 0 -2.413495 -1.994895 0.257235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086074 0.000000 3 H 1.762877 1.088423 0.000000 4 H 1.768510 1.089730 1.774346 0.000000 5 C 2.161969 1.515442 2.137711 2.148154 0.000000 6 C 2.854332 2.571567 2.804455 3.500761 1.531928 7 H 3.764166 3.467738 3.814197 4.265286 2.130335 8 H 3.392686 2.938524 2.761743 3.872316 2.139685 9 C 2.804745 3.080447 3.301080 4.115457 2.622905 10 H 2.467237 3.027482 3.532555 3.934584 2.744234 11 C 4.307715 4.576520 4.732985 5.603852 3.906683 12 H 4.771208 5.008875 5.345246 5.948024 4.105901 13 H 4.891702 4.978060 4.941383 6.027184 4.238349 14 H 4.716158 5.177421 5.301794 6.212049 4.743614 15 C 3.458792 2.511378 2.806685 2.695977 1.519895 16 H 3.787014 2.768511 2.623719 3.035973 2.145754 17 H 4.296931 3.461413 3.796570 3.702924 2.164170 18 H 3.714476 2.744297 3.166669 2.475116 2.158383 19 O 2.711792 2.446597 3.389409 2.691908 1.483345 20 O 2.483193 2.749821 3.773499 3.031084 2.341303 21 O 2.687312 3.015521 2.818892 4.088407 3.158873 22 O 3.328929 3.992435 3.871365 4.979840 4.354411 23 H 2.854883 3.672944 3.619137 4.544149 4.325749 6 7 8 9 10 6 C 0.000000 7 H 1.091004 0.000000 8 H 1.092998 1.749205 0.000000 9 C 1.524072 2.137517 2.127230 0.000000 10 H 2.163235 2.664091 3.017816 1.092110 0.000000 11 C 2.520936 2.574913 2.894680 1.517084 2.152953 12 H 2.825594 2.475771 3.405022 2.150560 2.463675 13 H 2.719776 2.715921 2.690667 2.156432 3.059782 14 H 3.460983 3.632742 3.805219 2.152008 2.513047 15 C 2.497849 2.734933 2.629651 3.914444 4.206469 16 H 2.782467 3.185731 2.469624 4.171888 4.664313 17 H 2.694232 2.483088 2.857966 4.185514 4.528814 18 H 3.450617 3.692331 3.670487 4.757361 4.869705 19 O 2.436789 2.528628 3.353738 3.203618 2.884501 20 O 2.996513 3.204350 4.023116 3.133085 2.398050 21 O 2.337401 3.252251 2.394899 1.430370 2.055679 22 O 3.612119 4.417309 3.793232 2.315159 2.481549 23 H 3.916006 4.803816 4.192826 2.748560 2.618499 11 12 13 14 15 11 C 0.000000 12 H 1.090204 0.000000 13 H 1.090972 1.772986 0.000000 14 H 1.087735 1.766864 1.770675 0.000000 15 C 5.003040 5.127643 5.087848 5.953386 0.000000 16 H 5.228190 5.526005 5.126506 6.155991 1.089060 17 H 5.004827 4.942214 5.016648 6.037317 1.089754 18 H 5.941088 6.024251 6.115278 6.850865 1.089047 19 O 4.310159 4.172539 4.874114 5.101929 2.337305 20 O 4.228336 4.084715 5.026594 4.791095 3.536190 21 O 2.431262 3.368524 2.727626 2.671009 4.367545 22 O 2.884200 3.819723 3.372022 2.550716 5.684752 23 H 3.618152 4.451797 4.203288 3.349746 5.703606 16 17 18 19 20 16 H 0.000000 17 H 1.768208 0.000000 18 H 1.768105 1.769966 0.000000 19 O 3.310749 2.580271 2.559247 0.000000 20 O 4.413302 3.856092 3.710505 1.297691 0.000000 21 O 4.327745 4.883464 5.164873 4.104581 4.026987 22 O 5.705333 6.213143 6.403130 5.056607 4.639901 23 H 5.771996 6.352686 6.282757 4.955830 4.417283 21 22 23 21 O 0.000000 22 O 1.421987 0.000000 23 H 1.870320 0.962866 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.403956 -1.751264 0.684338 2 6 0 -1.120434 -1.569562 -0.111401 3 1 0 -0.728361 -2.001592 -1.030256 4 1 0 -2.058382 -2.062761 0.142605 5 6 0 -1.353191 -0.086124 -0.315849 6 6 0 -0.112572 0.716738 -0.719683 7 1 0 -0.365493 1.774507 -0.633391 8 1 0 0.080951 0.530477 -1.779164 9 6 0 1.186426 0.466484 0.037133 10 1 0 0.980789 0.250488 1.087734 11 6 0 2.144957 1.636777 -0.077651 12 1 0 1.740495 2.504116 0.444535 13 1 0 2.302693 1.899828 -1.124620 14 1 0 3.104801 1.384064 0.367325 15 6 0 -2.480333 0.174279 -1.301660 16 1 0 -2.214321 -0.233889 -2.275666 17 1 0 -2.662414 1.242959 -1.412710 18 1 0 -3.399959 -0.302709 -0.965811 19 8 0 -1.888486 0.504178 0.935275 20 8 0 -1.232866 0.179861 2.007182 21 8 0 1.733471 -0.708860 -0.567239 22 8 0 2.836160 -1.147943 0.215913 23 1 0 2.447809 -1.883661 0.700696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9112090 0.8111936 0.7974398 ********************************************************************** 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 -- -19.37029 -19.32022 -19.31396 -19.31221 -10.36921 Alpha occ. eigenvalues -- -10.34490 -10.30252 -10.29262 -10.28648 -10.27557 Alpha occ. eigenvalues -- -1.30592 -1.23903 -1.02484 -0.99674 -0.89377 Alpha occ. eigenvalues -- -0.86126 -0.80879 -0.80121 -0.70507 -0.67936 Alpha occ. eigenvalues -- -0.62803 -0.61147 -0.60472 -0.58788 -0.57587 Alpha occ. eigenvalues -- -0.55424 -0.53232 -0.51046 -0.50126 -0.49773 Alpha occ. eigenvalues -- -0.48525 -0.48162 -0.47728 -0.46906 -0.45050 Alpha occ. eigenvalues -- -0.43832 -0.41791 -0.38721 -0.37040 -0.36319 Alpha occ. eigenvalues -- -0.35172 Alpha virt. eigenvalues -- 0.02820 0.03294 0.03615 0.04337 0.04935 Alpha virt. eigenvalues -- 0.05209 0.05659 0.06036 0.07076 0.07165 Alpha virt. eigenvalues -- 0.07816 0.08171 0.08983 0.09674 0.10222 Alpha virt. eigenvalues -- 0.10850 0.11151 0.11614 0.11970 0.12280 Alpha virt. eigenvalues -- 0.12759 0.12891 0.13205 0.13707 0.14313 Alpha virt. eigenvalues -- 0.14443 0.14711 0.14998 0.15355 0.16388 Alpha virt. eigenvalues -- 0.16484 0.16895 0.17665 0.18240 0.18652 Alpha virt. eigenvalues -- 0.18926 0.19546 0.20210 0.20447 0.20606 Alpha virt. eigenvalues -- 0.21518 0.21619 0.22218 0.22710 0.23015 Alpha virt. eigenvalues -- 0.23369 0.24115 0.24395 0.24742 0.25103 Alpha virt. eigenvalues -- 0.25841 0.26409 0.26946 0.27570 0.27715 Alpha virt. eigenvalues -- 0.28063 0.28391 0.28545 0.28680 0.29388 Alpha virt. eigenvalues -- 0.29680 0.30358 0.31191 0.31992 0.32294 Alpha virt. eigenvalues -- 0.33186 0.33209 0.33654 0.34359 0.34690 Alpha virt. eigenvalues -- 0.34891 0.35360 0.35783 0.36141 0.36595 Alpha virt. eigenvalues -- 0.37255 0.37416 0.37866 0.38254 0.38870 Alpha virt. eigenvalues -- 0.39332 0.39917 0.40127 0.40562 0.40787 Alpha virt. eigenvalues -- 0.40952 0.41713 0.41942 0.42211 0.42344 Alpha virt. eigenvalues -- 0.43105 0.43600 0.43985 0.44016 0.44612 Alpha virt. eigenvalues -- 0.45133 0.45637 0.46276 0.46571 0.46839 Alpha virt. eigenvalues -- 0.47497 0.47651 0.48326 0.48837 0.49020 Alpha virt. eigenvalues -- 0.49217 0.49723 0.50221 0.50913 0.51093 Alpha virt. eigenvalues -- 0.51990 0.52268 0.52875 0.53085 0.53972 Alpha virt. eigenvalues -- 0.54142 0.54824 0.55572 0.55894 0.56407 Alpha virt. eigenvalues -- 0.57055 0.57436 0.57661 0.57909 0.58879 Alpha virt. eigenvalues -- 0.59727 0.60093 0.60695 0.61194 0.61430 Alpha virt. eigenvalues -- 0.61919 0.62285 0.63579 0.63863 0.64520 Alpha virt. eigenvalues -- 0.65801 0.65908 0.66271 0.67437 0.67493 Alpha virt. eigenvalues -- 0.68751 0.69305 0.69752 0.70372 0.70839 Alpha virt. eigenvalues -- 0.72086 0.72749 0.72771 0.73989 0.74564 Alpha virt. eigenvalues -- 0.74868 0.75010 0.76488 0.76838 0.76964 Alpha virt. eigenvalues -- 0.78132 0.78715 0.79346 0.80319 0.80650 Alpha virt. eigenvalues -- 0.80937 0.81928 0.82034 0.82704 0.83258 Alpha virt. eigenvalues -- 0.84244 0.84747 0.84946 0.85812 0.86649 Alpha virt. eigenvalues -- 0.86930 0.87556 0.87876 0.87943 0.88453 Alpha virt. eigenvalues -- 0.89548 0.90280 0.90493 0.90604 0.91396 Alpha virt. eigenvalues -- 0.91931 0.92394 0.92882 0.93129 0.94066 Alpha virt. eigenvalues -- 0.94457 0.94751 0.95583 0.95856 0.96911 Alpha virt. eigenvalues -- 0.97065 0.98091 0.98621 0.99167 0.99734 Alpha virt. eigenvalues -- 0.99985 1.00782 1.01491 1.01884 1.02098 Alpha virt. eigenvalues -- 1.03254 1.03608 1.04455 1.04647 1.05605 Alpha virt. eigenvalues -- 1.05915 1.06672 1.07061 1.07791 1.07953 Alpha virt. eigenvalues -- 1.08377 1.08922 1.09496 1.10943 1.11007 Alpha virt. eigenvalues -- 1.12314 1.12628 1.13160 1.13486 1.14270 Alpha virt. eigenvalues -- 1.14473 1.14806 1.15936 1.17381 1.17781 Alpha virt. eigenvalues -- 1.18119 1.18869 1.19103 1.19849 1.20416 Alpha virt. eigenvalues -- 1.21665 1.21889 1.23004 1.23629 1.23827 Alpha virt. eigenvalues -- 1.24925 1.25766 1.26123 1.26744 1.27367 Alpha virt. eigenvalues -- 1.28260 1.29334 1.29860 1.30498 1.30819 Alpha virt. eigenvalues -- 1.32220 1.32658 1.33185 1.33817 1.35456 Alpha virt. eigenvalues -- 1.35769 1.36277 1.36854 1.37833 1.38208 Alpha virt. eigenvalues -- 1.38571 1.40237 1.40549 1.41338 1.41637 Alpha virt. eigenvalues -- 1.42828 1.43272 1.44674 1.44854 1.45671 Alpha virt. eigenvalues -- 1.46137 1.47489 1.48119 1.48314 1.48922 Alpha virt. eigenvalues -- 1.50044 1.50586 1.51294 1.51861 1.52495 Alpha virt. eigenvalues -- 1.53215 1.53988 1.54683 1.55702 1.56729 Alpha virt. eigenvalues -- 1.57013 1.57287 1.58063 1.58538 1.58706 Alpha virt. eigenvalues -- 1.59385 1.60037 1.60662 1.61302 1.61571 Alpha virt. eigenvalues -- 1.62116 1.62481 1.62993 1.63797 1.64337 Alpha virt. eigenvalues -- 1.64817 1.65800 1.66230 1.67623 1.68023 Alpha virt. eigenvalues -- 1.69028 1.69326 1.70676 1.70880 1.72039 Alpha virt. eigenvalues -- 1.72321 1.73432 1.74220 1.74895 1.75419 Alpha virt. eigenvalues -- 1.75925 1.76136 1.77194 1.78032 1.78373 Alpha virt. eigenvalues -- 1.78931 1.79978 1.80600 1.81035 1.82216 Alpha virt. eigenvalues -- 1.83288 1.83804 1.84864 1.85746 1.86194 Alpha virt. eigenvalues -- 1.86747 1.87629 1.88537 1.88717 1.89603 Alpha virt. eigenvalues -- 1.90306 1.91403 1.91622 1.92930 1.94904 Alpha virt. eigenvalues -- 1.95861 1.96521 1.96995 1.98021 1.99137 Alpha virt. eigenvalues -- 1.99791 2.00596 2.01895 2.01988 2.03155 Alpha virt. eigenvalues -- 2.03575 2.04829 2.05573 2.06794 2.06977 Alpha virt. eigenvalues -- 2.07704 2.09118 2.09547 2.09868 2.10955 Alpha virt. eigenvalues -- 2.12381 2.13447 2.14124 2.14783 2.15737 Alpha virt. eigenvalues -- 2.16100 2.17346 2.19359 2.19571 2.20756 Alpha virt. eigenvalues -- 2.21003 2.22679 2.22820 2.23110 2.25341 Alpha virt. eigenvalues -- 2.26233 2.27211 2.27863 2.28360 2.29647 Alpha virt. eigenvalues -- 2.30101 2.30901 2.32652 2.33360 2.34676 Alpha virt. eigenvalues -- 2.35190 2.36256 2.36873 2.38483 2.38909 Alpha virt. eigenvalues -- 2.40271 2.40863 2.43337 2.43631 2.44389 Alpha virt. eigenvalues -- 2.45020 2.46842 2.47237 2.50138 2.51029 Alpha virt. eigenvalues -- 2.51351 2.53522 2.54862 2.56996 2.57498 Alpha virt. eigenvalues -- 2.59706 2.60621 2.62749 2.63981 2.64349 Alpha virt. eigenvalues -- 2.65809 2.66520 2.69488 2.70080 2.71203 Alpha virt. eigenvalues -- 2.71769 2.72274 2.74891 2.75580 2.76442 Alpha virt. eigenvalues -- 2.79294 2.80746 2.81574 2.82900 2.87001 Alpha virt. eigenvalues -- 2.88975 2.90027 2.93578 2.94999 2.96354 Alpha virt. eigenvalues -- 2.98403 2.99401 3.02548 3.05002 3.06444 Alpha virt. eigenvalues -- 3.08975 3.09955 3.12354 3.14515 3.15560 Alpha virt. eigenvalues -- 3.16886 3.17781 3.21760 3.21897 3.25594 Alpha virt. eigenvalues -- 3.26197 3.28040 3.29576 3.31467 3.32034 Alpha virt. eigenvalues -- 3.32751 3.32922 3.34829 3.36619 3.37491 Alpha virt. eigenvalues -- 3.39549 3.40725 3.42554 3.43168 3.44529 Alpha virt. eigenvalues -- 3.45502 3.47317 3.48370 3.48795 3.49907 Alpha virt. eigenvalues -- 3.50986 3.51963 3.53403 3.54554 3.56189 Alpha virt. eigenvalues -- 3.56916 3.57190 3.58297 3.59080 3.59590 Alpha virt. eigenvalues -- 3.60350 3.61551 3.62491 3.62827 3.63890 Alpha virt. eigenvalues -- 3.65919 3.67020 3.67750 3.69393 3.69592 Alpha virt. eigenvalues -- 3.70088 3.72031 3.72118 3.74211 3.74767 Alpha virt. eigenvalues -- 3.75163 3.75952 3.77082 3.78216 3.79102 Alpha virt. eigenvalues -- 3.80472 3.81327 3.81851 3.83695 3.85058 Alpha virt. eigenvalues -- 3.85587 3.86937 3.89441 3.90950 3.91954 Alpha virt. eigenvalues -- 3.93546 3.93862 3.94185 3.95310 3.96359 Alpha virt. eigenvalues -- 3.97583 3.98529 4.01093 4.02606 4.02970 Alpha virt. eigenvalues -- 4.04103 4.05331 4.06947 4.07810 4.08653 Alpha virt. eigenvalues -- 4.09458 4.11529 4.11618 4.12325 4.14180 Alpha virt. eigenvalues -- 4.15607 4.15870 4.17689 4.18902 4.19528 Alpha virt. eigenvalues -- 4.20202 4.20852 4.22989 4.23803 4.24279 Alpha virt. eigenvalues -- 4.27613 4.28262 4.29166 4.31247 4.32156 Alpha virt. eigenvalues -- 4.32671 4.34632 4.35797 4.37022 4.37998 Alpha virt. eigenvalues -- 4.40005 4.40889 4.43394 4.44165 4.44739 Alpha virt. eigenvalues -- 4.47576 4.48924 4.49675 4.50387 4.52919 Alpha virt. eigenvalues -- 4.53593 4.55699 4.56125 4.57225 4.58974 Alpha virt. eigenvalues -- 4.60383 4.60817 4.61976 4.62640 4.63637 Alpha virt. eigenvalues -- 4.64372 4.66155 4.67702 4.68243 4.70273 Alpha virt. eigenvalues -- 4.71852 4.73399 4.74063 4.75591 4.76462 Alpha virt. eigenvalues -- 4.78427 4.79646 4.81617 4.82522 4.83140 Alpha virt. eigenvalues -- 4.84376 4.86613 4.87651 4.88979 4.90854 Alpha virt. eigenvalues -- 4.93398 4.94692 4.96936 4.98445 5.00173 Alpha virt. eigenvalues -- 5.01867 5.03782 5.04751 5.05638 5.06426 Alpha virt. eigenvalues -- 5.07350 5.09153 5.09416 5.10347 5.12557 Alpha virt. eigenvalues -- 5.14296 5.15049 5.16645 5.17603 5.18132 Alpha virt. eigenvalues -- 5.20965 5.22047 5.23178 5.24215 5.24791 Alpha virt. eigenvalues -- 5.26199 5.27246 5.27915 5.30424 5.30848 Alpha virt. eigenvalues -- 5.33053 5.33517 5.36154 5.37536 5.39226 Alpha virt. eigenvalues -- 5.40539 5.44141 5.45411 5.47679 5.49929 Alpha virt. eigenvalues -- 5.51955 5.53161 5.54567 5.57316 5.57550 Alpha virt. eigenvalues -- 5.60078 5.60944 5.62999 5.66712 5.70006 Alpha virt. eigenvalues -- 5.74668 5.79861 5.80994 5.83334 5.84992 Alpha virt. eigenvalues -- 5.86262 5.87301 5.90103 5.90566 5.92702 Alpha virt. eigenvalues -- 5.95418 5.96065 5.97759 5.98625 6.01963 Alpha virt. eigenvalues -- 6.04766 6.07529 6.10650 6.11442 6.12113 Alpha virt. eigenvalues -- 6.16167 6.17597 6.26559 6.31426 6.31836 Alpha virt. eigenvalues -- 6.33966 6.38572 6.39863 6.42310 6.46605 Alpha virt. eigenvalues -- 6.47614 6.51966 6.53243 6.54266 6.57329 Alpha virt. eigenvalues -- 6.58304 6.60818 6.63491 6.65074 6.65891 Alpha virt. eigenvalues -- 6.67490 6.71168 6.72063 6.74500 6.75333 Alpha virt. eigenvalues -- 6.77855 6.80658 6.83052 6.85354 6.88956 Alpha virt. eigenvalues -- 6.92735 6.95027 6.95683 6.96330 7.01268 Alpha virt. eigenvalues -- 7.03353 7.05855 7.08248 7.11550 7.13982 Alpha virt. eigenvalues -- 7.19049 7.21823 7.23013 7.27623 7.30168 Alpha virt. eigenvalues -- 7.33789 7.38057 7.44670 7.48973 7.52019 Alpha virt. eigenvalues -- 7.65465 7.74947 7.82270 7.85089 8.01049 Alpha virt. eigenvalues -- 8.25041 8.38654 8.43261 13.93221 15.29522 Alpha virt. eigenvalues -- 15.72764 15.94080 17.60808 17.77033 18.18381 Alpha virt. eigenvalues -- 18.41511 18.69786 19.76306 Beta occ. eigenvalues -- -19.36107 -19.31395 -19.31221 -19.30363 -10.36953 Beta occ. eigenvalues -- -10.34486 -10.30226 -10.29261 -10.28636 -10.27555 Beta occ. eigenvalues -- -1.27710 -1.23900 -1.02426 -0.97602 -0.87968 Beta occ. eigenvalues -- -0.85443 -0.80775 -0.80050 -0.70355 -0.67033 Beta occ. eigenvalues -- -0.62621 -0.60087 -0.59493 -0.57485 -0.56486 Beta occ. eigenvalues -- -0.53460 -0.52000 -0.50349 -0.49865 -0.49565 Beta occ. eigenvalues -- -0.48316 -0.47744 -0.47081 -0.46234 -0.44918 Beta occ. eigenvalues -- -0.42712 -0.41661 -0.38699 -0.36332 -0.34179 Beta virt. eigenvalues -- -0.02968 0.02818 0.03316 0.03623 0.04342 Beta virt. eigenvalues -- 0.04935 0.05222 0.05683 0.06086 0.07084 Beta virt. eigenvalues -- 0.07168 0.07834 0.08175 0.09033 0.09675 Beta virt. eigenvalues -- 0.10240 0.10870 0.11166 0.11653 0.11986 Beta virt. eigenvalues -- 0.12382 0.12759 0.12931 0.13214 0.13747 Beta virt. eigenvalues -- 0.14345 0.14516 0.14739 0.15014 0.15450 Beta virt. eigenvalues -- 0.16389 0.16521 0.16926 0.17787 0.18288 Beta virt. eigenvalues -- 0.18857 0.19125 0.19614 0.20264 0.20452 Beta virt. eigenvalues -- 0.20628 0.21538 0.21698 0.22241 0.22791 Beta virt. eigenvalues -- 0.23168 0.23776 0.24160 0.24412 0.24899 Beta virt. eigenvalues -- 0.25137 0.25894 0.26501 0.27052 0.27753 Beta virt. eigenvalues -- 0.27807 0.28118 0.28448 0.28685 0.28852 Beta virt. eigenvalues -- 0.29500 0.29816 0.30380 0.31289 0.32097 Beta virt. eigenvalues -- 0.32324 0.33204 0.33256 0.33799 0.34398 Beta virt. eigenvalues -- 0.34700 0.34899 0.35395 0.35881 0.36161 Beta virt. eigenvalues -- 0.36632 0.37288 0.37455 0.37885 0.38255 Beta virt. eigenvalues -- 0.38886 0.39375 0.39934 0.40145 0.40574 Beta virt. eigenvalues -- 0.40807 0.40960 0.41714 0.42026 0.42269 Beta virt. eigenvalues -- 0.42378 0.43134 0.43599 0.44014 0.44042 Beta virt. eigenvalues -- 0.44700 0.45150 0.45668 0.46283 0.46567 Beta virt. eigenvalues -- 0.46895 0.47562 0.47663 0.48375 0.48868 Beta virt. eigenvalues -- 0.49035 0.49233 0.49736 0.50292 0.50950 Beta virt. eigenvalues -- 0.51131 0.52032 0.52298 0.52893 0.53100 Beta virt. eigenvalues -- 0.53989 0.54183 0.54850 0.55578 0.55956 Beta virt. eigenvalues -- 0.56442 0.57079 0.57442 0.57659 0.57941 Beta virt. eigenvalues -- 0.58883 0.59747 0.60109 0.60753 0.61258 Beta virt. eigenvalues -- 0.61451 0.61961 0.62289 0.63628 0.63921 Beta virt. eigenvalues -- 0.64526 0.65866 0.65998 0.66382 0.67458 Beta virt. eigenvalues -- 0.67564 0.68789 0.69378 0.69761 0.70431 Beta virt. eigenvalues -- 0.70886 0.72114 0.72762 0.72808 0.74019 Beta virt. eigenvalues -- 0.74607 0.74924 0.75103 0.76511 0.76861 Beta virt. eigenvalues -- 0.77000 0.78203 0.78794 0.79401 0.80484 Beta virt. eigenvalues -- 0.80705 0.81086 0.81961 0.82086 0.82886 Beta virt. eigenvalues -- 0.83293 0.84379 0.84811 0.85075 0.85843 Beta virt. eigenvalues -- 0.86670 0.87000 0.87578 0.87920 0.88118 Beta virt. eigenvalues -- 0.88565 0.89586 0.90401 0.90531 0.90687 Beta virt. eigenvalues -- 0.91432 0.91981 0.92440 0.92919 0.93223 Beta virt. eigenvalues -- 0.94150 0.94531 0.94849 0.95645 0.96036 Beta virt. eigenvalues -- 0.96985 0.97115 0.98155 0.98664 0.99229 Beta virt. eigenvalues -- 0.99789 1.00056 1.00877 1.01599 1.01909 Beta virt. eigenvalues -- 1.02131 1.03365 1.03665 1.04518 1.04674 Beta virt. eigenvalues -- 1.05695 1.05986 1.06733 1.07100 1.07823 Beta virt. eigenvalues -- 1.08033 1.08505 1.08987 1.09554 1.10957 Beta virt. eigenvalues -- 1.11111 1.12330 1.12691 1.13215 1.13505 Beta virt. eigenvalues -- 1.14340 1.14513 1.14848 1.15984 1.17399 Beta virt. eigenvalues -- 1.17847 1.18139 1.18885 1.19149 1.19898 Beta virt. eigenvalues -- 1.20507 1.21716 1.21960 1.23029 1.23687 Beta virt. eigenvalues -- 1.23965 1.25031 1.25828 1.26141 1.26774 Beta virt. eigenvalues -- 1.27438 1.28297 1.29364 1.29927 1.30560 Beta virt. eigenvalues -- 1.30864 1.32265 1.32687 1.33272 1.33854 Beta virt. eigenvalues -- 1.35490 1.35816 1.36330 1.36952 1.37871 Beta virt. eigenvalues -- 1.38277 1.38650 1.40280 1.40688 1.41433 Beta virt. eigenvalues -- 1.41700 1.43079 1.43355 1.44741 1.44881 Beta virt. eigenvalues -- 1.45730 1.46291 1.47543 1.48192 1.48396 Beta virt. eigenvalues -- 1.49005 1.50132 1.50644 1.51357 1.51930 Beta virt. eigenvalues -- 1.52521 1.53251 1.54057 1.54764 1.55731 Beta virt. eigenvalues -- 1.56765 1.57072 1.57320 1.58094 1.58566 Beta virt. eigenvalues -- 1.58828 1.59436 1.60180 1.60683 1.61366 Beta virt. eigenvalues -- 1.61658 1.62136 1.62523 1.63049 1.63922 Beta virt. eigenvalues -- 1.64383 1.64910 1.65863 1.66295 1.67701 Beta virt. eigenvalues -- 1.68069 1.69092 1.69377 1.70790 1.70976 Beta virt. eigenvalues -- 1.72078 1.72374 1.73484 1.74299 1.74936 Beta virt. eigenvalues -- 1.75492 1.76033 1.76197 1.77385 1.78071 Beta virt. eigenvalues -- 1.78478 1.79139 1.80108 1.80623 1.81107 Beta virt. eigenvalues -- 1.82307 1.83321 1.83860 1.84909 1.85838 Beta virt. eigenvalues -- 1.86230 1.86824 1.87699 1.88583 1.88794 Beta virt. eigenvalues -- 1.89754 1.90394 1.91545 1.91766 1.92979 Beta virt. eigenvalues -- 1.94968 1.95936 1.96705 1.97040 1.98150 Beta virt. eigenvalues -- 1.99238 1.99877 2.00755 2.01995 2.02154 Beta virt. eigenvalues -- 2.03386 2.03696 2.04912 2.05899 2.06825 Beta virt. eigenvalues -- 2.07104 2.07864 2.09155 2.09760 2.10063 Beta virt. eigenvalues -- 2.11165 2.12414 2.13680 2.14295 2.14871 Beta virt. eigenvalues -- 2.15780 2.16338 2.17829 2.19564 2.19763 Beta virt. eigenvalues -- 2.20835 2.21622 2.22908 2.23255 2.23452 Beta virt. eigenvalues -- 2.25517 2.26634 2.27307 2.28033 2.28547 Beta virt. eigenvalues -- 2.30059 2.30284 2.31278 2.32946 2.33688 Beta virt. eigenvalues -- 2.34970 2.35533 2.36494 2.37147 2.38786 Beta virt. eigenvalues -- 2.39026 2.40492 2.41209 2.43673 2.43901 Beta virt. eigenvalues -- 2.44630 2.45139 2.47070 2.47548 2.50287 Beta virt. eigenvalues -- 2.51206 2.51527 2.53757 2.55072 2.57126 Beta virt. eigenvalues -- 2.57729 2.60111 2.60972 2.63177 2.64205 Beta virt. eigenvalues -- 2.64593 2.66142 2.66879 2.69630 2.70357 Beta virt. eigenvalues -- 2.71380 2.72085 2.72452 2.74967 2.75807 Beta virt. eigenvalues -- 2.76655 2.79580 2.80936 2.81717 2.83114 Beta virt. eigenvalues -- 2.87134 2.89174 2.90273 2.93805 2.95260 Beta virt. eigenvalues -- 2.96649 2.98739 2.99749 3.02797 3.05188 Beta virt. eigenvalues -- 3.06549 3.09066 3.10146 3.12742 3.14683 Beta virt. eigenvalues -- 3.15596 3.17042 3.17939 3.21907 3.22021 Beta virt. eigenvalues -- 3.26020 3.26463 3.28185 3.29734 3.31850 Beta virt. eigenvalues -- 3.32387 3.32934 3.32994 3.35084 3.36918 Beta virt. eigenvalues -- 3.37584 3.39635 3.40930 3.42711 3.43215 Beta virt. eigenvalues -- 3.44619 3.45741 3.47442 3.48394 3.49048 Beta virt. eigenvalues -- 3.49991 3.51015 3.52123 3.53480 3.54643 Beta virt. eigenvalues -- 3.56239 3.56970 3.57349 3.58355 3.59151 Beta virt. eigenvalues -- 3.59676 3.60405 3.61616 3.62546 3.62876 Beta virt. eigenvalues -- 3.63921 3.65984 3.67048 3.67821 3.69470 Beta virt. eigenvalues -- 3.69679 3.70169 3.72141 3.72174 3.74224 Beta virt. eigenvalues -- 3.74864 3.75208 3.75983 3.77150 3.78254 Beta virt. eigenvalues -- 3.79185 3.80512 3.81377 3.81905 3.83738 Beta virt. eigenvalues -- 3.85147 3.85643 3.86979 3.89487 3.91031 Beta virt. eigenvalues -- 3.92037 3.93592 3.93956 3.94240 3.95372 Beta virt. eigenvalues -- 3.96392 3.97651 3.98581 4.01181 4.02641 Beta virt. eigenvalues -- 4.03008 4.04168 4.05380 4.06992 4.07847 Beta virt. eigenvalues -- 4.08679 4.09522 4.11589 4.11785 4.12392 Beta virt. eigenvalues -- 4.14235 4.15820 4.15969 4.17746 4.18971 Beta virt. eigenvalues -- 4.19593 4.20232 4.20895 4.23069 4.23907 Beta virt. eigenvalues -- 4.24342 4.27709 4.28319 4.29257 4.31285 Beta virt. eigenvalues -- 4.32259 4.32718 4.34662 4.35841 4.37082 Beta virt. eigenvalues -- 4.38292 4.40201 4.41012 4.43805 4.44283 Beta virt. eigenvalues -- 4.44875 4.47620 4.49055 4.50056 4.50554 Beta virt. eigenvalues -- 4.52973 4.53746 4.55757 4.56182 4.57296 Beta virt. eigenvalues -- 4.59334 4.60665 4.61002 4.62410 4.63055 Beta virt. eigenvalues -- 4.64024 4.64510 4.66569 4.67854 4.68440 Beta virt. eigenvalues -- 4.70506 4.71881 4.74025 4.74267 4.75911 Beta virt. eigenvalues -- 4.76892 4.78504 4.79676 4.81720 4.82975 Beta virt. eigenvalues -- 4.83304 4.84545 4.86743 4.87876 4.89053 Beta virt. eigenvalues -- 4.91302 4.93569 4.95076 4.97124 4.98506 Beta virt. eigenvalues -- 5.00339 5.02009 5.03820 5.04890 5.05679 Beta virt. eigenvalues -- 5.06479 5.07443 5.09217 5.09593 5.10425 Beta virt. eigenvalues -- 5.12795 5.14414 5.15199 5.16729 5.17654 Beta virt. eigenvalues -- 5.18236 5.21046 5.22114 5.23253 5.24285 Beta virt. eigenvalues -- 5.24858 5.26269 5.27335 5.27952 5.30548 Beta virt. eigenvalues -- 5.30932 5.33113 5.33564 5.36304 5.37565 Beta virt. eigenvalues -- 5.39274 5.40656 5.44202 5.45461 5.47710 Beta virt. eigenvalues -- 5.49958 5.51991 5.53192 5.54589 5.57416 Beta virt. eigenvalues -- 5.57573 5.60220 5.60972 5.63046 5.66787 Beta virt. eigenvalues -- 5.70102 5.74740 5.80212 5.81550 5.83403 Beta virt. eigenvalues -- 5.85175 5.86436 5.87599 5.90140 5.90661 Beta virt. eigenvalues -- 5.92757 5.95724 5.96173 5.97862 5.99360 Beta virt. eigenvalues -- 6.02640 6.05663 6.07627 6.11494 6.12006 Beta virt. eigenvalues -- 6.12648 6.16246 6.17738 6.27729 6.32060 Beta virt. eigenvalues -- 6.33821 6.34612 6.40298 6.41217 6.44872 Beta virt. eigenvalues -- 6.46913 6.47933 6.52277 6.54762 6.55625 Beta virt. eigenvalues -- 6.57910 6.58726 6.60944 6.64020 6.65896 Beta virt. eigenvalues -- 6.67393 6.69285 6.71745 6.72958 6.75380 Beta virt. eigenvalues -- 6.75836 6.78807 6.80892 6.83519 6.89767 Beta virt. eigenvalues -- 6.93073 6.93646 6.95536 6.96347 6.97034 Beta virt. eigenvalues -- 7.01903 7.05748 7.07307 7.08790 7.13204 Beta virt. eigenvalues -- 7.14039 7.20521 7.23778 7.25392 7.28631 Beta virt. eigenvalues -- 7.30542 7.35851 7.38819 7.46100 7.49259 Beta virt. eigenvalues -- 7.54906 7.65518 7.74985 7.82512 7.85946 Beta virt. eigenvalues -- 8.02348 8.25049 8.38670 8.44272 13.95926 Beta virt. eigenvalues -- 15.29587 15.72846 15.95357 17.60819 17.77035 Beta virt. eigenvalues -- 18.18412 18.41532 18.69801 19.76336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.516757 0.356639 -0.024025 -0.079502 -0.053021 -0.103284 2 C 0.356639 6.870451 0.293406 0.586491 -0.666945 -0.081289 3 H -0.024025 0.293406 0.405843 -0.018927 0.111656 -0.007398 4 H -0.079502 0.586491 -0.018927 0.568290 -0.224960 0.067174 5 C -0.053021 -0.666945 0.111656 -0.224960 7.692572 -0.970921 6 C -0.103284 -0.081289 -0.007398 0.067174 -0.970921 7.494267 7 H -0.005879 0.034489 0.007537 0.010088 -0.381362 0.581051 8 H -0.004817 0.034389 -0.014514 0.008512 0.029268 0.166780 9 C -0.020428 0.006528 0.008789 0.004975 0.182949 -0.418180 10 H -0.020287 -0.010720 -0.006536 0.003014 0.017224 -0.052894 11 C 0.012091 0.016713 -0.000153 -0.001493 -0.012666 0.006337 12 H 0.001235 0.000385 0.000244 -0.000700 0.014435 -0.023943 13 H -0.000193 0.003268 -0.000217 0.000132 0.000681 -0.011882 14 H 0.002166 0.002534 -0.000305 0.000104 -0.003505 -0.001930 15 C 0.065836 -0.162133 -0.044803 -0.058544 -1.004094 -0.018294 16 H 0.002930 -0.007248 -0.001022 -0.001853 -0.056802 0.005676 17 H 0.004723 0.007718 -0.003897 -0.007935 -0.095457 -0.067465 18 H -0.000903 -0.049941 0.000026 -0.013570 -0.050513 0.010812 19 O 0.005093 0.093227 -0.009503 -0.005506 -0.542984 0.256158 20 O -0.001413 -0.005564 -0.008186 0.012806 -0.127791 0.082986 21 O -0.024525 -0.039764 -0.007583 0.001915 0.017796 -0.006877 22 O 0.008344 0.001506 0.000141 -0.000782 0.000234 -0.024261 23 H 0.001423 -0.002856 0.000335 -0.000828 0.008959 0.001946 7 8 9 10 11 12 1 H -0.005879 -0.004817 -0.020428 -0.020287 0.012091 0.001235 2 C 0.034489 0.034389 0.006528 -0.010720 0.016713 0.000385 3 H 0.007537 -0.014514 0.008789 -0.006536 -0.000153 0.000244 4 H 0.010088 0.008512 0.004975 0.003014 -0.001493 -0.000700 5 C -0.381362 0.029268 0.182949 0.017224 -0.012666 0.014435 6 C 0.581051 0.166780 -0.418180 -0.052894 0.006337 -0.023943 7 H 0.647109 -0.040190 -0.033960 0.001118 -0.032472 -0.012260 8 H -0.040190 0.501948 0.008374 0.041124 -0.079249 -0.004722 9 C -0.033960 0.008374 6.176802 0.333939 -0.578708 -0.019773 10 H 0.001118 0.041124 0.333939 0.702652 -0.256300 -0.009678 11 C -0.032472 -0.079249 -0.578708 -0.256300 6.822905 0.453848 12 H -0.012260 -0.004722 -0.019773 -0.009678 0.453848 0.363228 13 H -0.012691 -0.004054 -0.019619 -0.009424 0.404786 0.003606 14 H 0.005885 -0.008986 -0.090017 -0.062051 0.490570 0.000161 15 C -0.138632 -0.042874 -0.062938 -0.005127 -0.003300 0.000468 16 H -0.000751 -0.012590 -0.001042 -0.001406 0.002391 0.000076 17 H -0.038960 -0.003695 0.003291 0.000238 -0.000122 0.000426 18 H -0.010164 -0.002979 -0.001757 -0.001074 0.000106 0.000125 19 O 0.040976 -0.003839 -0.006042 0.004403 0.000045 -0.001350 20 O 0.012625 -0.000867 -0.012044 -0.042744 -0.008830 -0.000713 21 O -0.001433 0.002709 -0.002391 0.010389 -0.017764 -0.003008 22 O -0.005243 -0.013502 -0.185586 0.043025 0.046362 0.004040 23 H -0.000250 -0.001060 0.003157 0.024000 -0.011783 -0.001438 13 14 15 16 17 18 1 H -0.000193 0.002166 0.065836 0.002930 0.004723 -0.000903 2 C 0.003268 0.002534 -0.162133 -0.007248 0.007718 -0.049941 3 H -0.000217 -0.000305 -0.044803 -0.001022 -0.003897 0.000026 4 H 0.000132 0.000104 -0.058544 -0.001853 -0.007935 -0.013570 5 C 0.000681 -0.003505 -1.004094 -0.056802 -0.095457 -0.050513 6 C -0.011882 -0.001930 -0.018294 0.005676 -0.067465 0.010812 7 H -0.012691 0.005885 -0.138632 -0.000751 -0.038960 -0.010164 8 H -0.004054 -0.008986 -0.042874 -0.012590 -0.003695 -0.002979 9 C -0.019619 -0.090017 -0.062938 -0.001042 0.003291 -0.001757 10 H -0.009424 -0.062051 -0.005127 -0.001406 0.000238 -0.001074 11 C 0.404786 0.490570 -0.003300 0.002391 -0.000122 0.000106 12 H 0.003606 0.000161 0.000468 0.000076 0.000426 0.000125 13 H 0.401087 -0.009882 -0.000622 0.000089 0.000248 -0.000055 14 H -0.009882 0.400396 0.001023 0.000368 -0.000111 0.000019 15 C -0.000622 0.001023 7.539342 0.422487 0.524812 0.440653 16 H 0.000089 0.000368 0.422487 0.372579 -0.004122 0.003309 17 H 0.000248 -0.000111 0.524812 -0.004122 0.431350 -0.011111 18 H -0.000055 0.000019 0.440653 0.003309 -0.011111 0.396045 19 O -0.000506 0.000542 0.029074 -0.002957 0.037986 0.010892 20 O 0.000193 0.001020 0.016233 -0.000566 -0.005818 -0.001004 21 O -0.002940 -0.004257 -0.000999 -0.000869 0.000778 -0.000850 22 O 0.008672 -0.023327 0.002461 0.000195 0.000225 -0.000024 23 H 0.000422 -0.001656 0.000838 0.000192 0.000147 -0.000027 19 20 21 22 23 1 H 0.005093 -0.001413 -0.024525 0.008344 0.001423 2 C 0.093227 -0.005564 -0.039764 0.001506 -0.002856 3 H -0.009503 -0.008186 -0.007583 0.000141 0.000335 4 H -0.005506 0.012806 0.001915 -0.000782 -0.000828 5 C -0.542984 -0.127791 0.017796 0.000234 0.008959 6 C 0.256158 0.082986 -0.006877 -0.024261 0.001946 7 H 0.040976 0.012625 -0.001433 -0.005243 -0.000250 8 H -0.003839 -0.000867 0.002709 -0.013502 -0.001060 9 C -0.006042 -0.012044 -0.002391 -0.185586 0.003157 10 H 0.004403 -0.042744 0.010389 0.043025 0.024000 11 C 0.000045 -0.008830 -0.017764 0.046362 -0.011783 12 H -0.001350 -0.000713 -0.003008 0.004040 -0.001438 13 H -0.000506 0.000193 -0.002940 0.008672 0.000422 14 H 0.000542 0.001020 -0.004257 -0.023327 -0.001656 15 C 0.029074 0.016233 -0.000999 0.002461 0.000838 16 H -0.002957 -0.000566 -0.000869 0.000195 0.000192 17 H 0.037986 -0.005818 0.000778 0.000225 0.000147 18 H 0.010892 -0.001004 -0.000850 -0.000024 -0.000027 19 O 8.783377 -0.331349 -0.002301 0.000182 0.000183 20 O -0.331349 8.827076 0.000111 0.003054 -0.000769 21 O -0.002301 0.000111 8.769054 -0.191177 0.013706 22 O 0.000182 0.003054 -0.191177 8.471990 0.203694 23 H 0.000183 -0.000769 0.013706 0.203694 0.578047 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002705 -0.008501 0.000078 0.001802 -0.005668 0.014684 2 C -0.008501 -0.031814 0.012598 0.000824 0.010802 0.044288 3 H 0.000078 0.012598 -0.002921 -0.001435 0.003949 -0.011394 4 H 0.001802 0.000824 -0.001435 0.000710 -0.003665 -0.000815 5 C -0.005668 0.010802 0.003949 -0.003665 -0.083648 0.091659 6 C 0.014684 0.044288 -0.011394 -0.000815 0.091659 -0.090061 7 H -0.000646 0.004080 0.000436 -0.000152 0.020746 -0.027931 8 H 0.000715 -0.007300 0.000278 0.000325 -0.028612 0.047483 9 C -0.004348 -0.004496 0.003380 -0.000310 0.023741 -0.034431 10 H -0.003619 -0.002550 0.001383 -0.000468 0.005311 -0.016966 11 C 0.000169 -0.000391 -0.000217 0.000185 -0.005724 0.005801 12 H 0.000009 -0.000158 0.000010 0.000020 -0.001891 0.002461 13 H -0.000017 -0.000190 0.000001 -0.000008 -0.001070 0.001633 14 H 0.000344 0.000345 -0.000094 0.000030 0.001180 0.000355 15 C 0.003995 -0.002753 -0.005429 0.001399 -0.049179 0.010715 16 H 0.000531 0.003068 -0.000567 -0.000688 0.008682 -0.008796 17 H -0.000371 -0.001566 0.000441 0.000056 0.005246 0.004003 18 H 0.000979 0.000064 -0.001882 0.001258 -0.025100 0.004146 19 O 0.002866 -0.013771 -0.000858 0.001024 -0.006376 -0.039406 20 O -0.008740 -0.007738 0.001924 -0.001462 0.040002 0.004750 21 O -0.001559 -0.001714 0.000967 -0.000186 0.001300 0.000632 22 O 0.000310 0.000316 -0.000174 0.000028 0.000038 -0.000368 23 H -0.000276 0.000017 0.000109 -0.000026 -0.000069 -0.000192 7 8 9 10 11 12 1 H -0.000646 0.000715 -0.004348 -0.003619 0.000169 0.000009 2 C 0.004080 -0.007300 -0.004496 -0.002550 -0.000391 -0.000158 3 H 0.000436 0.000278 0.003380 0.001383 -0.000217 0.000010 4 H -0.000152 0.000325 -0.000310 -0.000468 0.000185 0.000020 5 C 0.020746 -0.028612 0.023741 0.005311 -0.005724 -0.001891 6 C -0.027931 0.047483 -0.034431 -0.016966 0.005801 0.002461 7 H 0.011330 0.000103 0.002995 0.002668 0.000797 -0.000058 8 H 0.000103 -0.011339 -0.005015 -0.004338 0.000316 -0.000115 9 C 0.002995 -0.005015 0.021881 0.010014 -0.002573 0.000090 10 H 0.002668 -0.004338 0.010014 0.011400 -0.000249 -0.000832 11 C 0.000797 0.000316 -0.002573 -0.000249 0.002569 -0.000486 12 H -0.000058 -0.000115 0.000090 -0.000832 -0.000486 0.000266 13 H 0.000196 -0.000736 0.000337 -0.000153 -0.000487 -0.000101 14 H -0.001145 0.001367 -0.002584 -0.001799 0.000668 0.000504 15 C -0.012245 0.007090 -0.009162 -0.002109 0.000908 0.000134 16 H -0.000895 0.000956 0.000835 -0.000035 0.000092 0.000061 17 H 0.001773 -0.002253 0.000867 0.000194 -0.000193 -0.000041 18 H -0.001189 0.001516 -0.001327 -0.000193 0.000098 -0.000015 19 O 0.009033 -0.001531 0.006836 0.007931 0.000680 -0.000118 20 O -0.007803 0.002624 -0.005573 -0.013118 -0.000091 0.000700 21 O 0.000382 -0.002246 0.001427 0.000567 -0.000189 -0.000102 22 O -0.000088 0.000322 -0.000678 0.000234 0.000040 0.000017 23 H 0.000116 -0.000157 0.000323 0.000397 -0.000169 -0.000020 13 14 15 16 17 18 1 H -0.000017 0.000344 0.003995 0.000531 -0.000371 0.000979 2 C -0.000190 0.000345 -0.002753 0.003068 -0.001566 0.000064 3 H 0.000001 -0.000094 -0.005429 -0.000567 0.000441 -0.001882 4 H -0.000008 0.000030 0.001399 -0.000688 0.000056 0.001258 5 C -0.001070 0.001180 -0.049179 0.008682 0.005246 -0.025100 6 C 0.001633 0.000355 0.010715 -0.008796 0.004003 0.004146 7 H 0.000196 -0.001145 -0.012245 -0.000895 0.001773 -0.001189 8 H -0.000736 0.001367 0.007090 0.000956 -0.002253 0.001516 9 C 0.000337 -0.002584 -0.009162 0.000835 0.000867 -0.001327 10 H -0.000153 -0.001799 -0.002109 -0.000035 0.000194 -0.000193 11 C -0.000487 0.000668 0.000908 0.000092 -0.000193 0.000098 12 H -0.000101 0.000504 0.000134 0.000061 -0.000041 -0.000015 13 H -0.000236 0.000495 0.000080 0.000043 0.000022 -0.000019 14 H 0.000495 -0.000126 0.000105 -0.000024 0.000022 0.000014 15 C 0.000080 0.000105 0.049679 -0.004685 -0.007036 0.015022 16 H 0.000043 -0.000024 -0.004685 -0.002305 0.004037 -0.000991 17 H 0.000022 0.000022 -0.007036 0.004037 0.000739 -0.005109 18 H -0.000019 0.000014 0.015022 -0.000991 -0.005109 0.009022 19 O 0.000052 -0.000642 0.012938 0.000694 -0.001215 0.006915 20 O 0.000081 0.000666 0.000262 -0.000005 -0.000115 -0.000510 21 O 0.000014 0.000295 -0.000468 0.000092 0.000082 -0.000120 22 O 0.000000 -0.000060 0.000025 -0.000008 -0.000001 0.000002 23 H -0.000015 -0.000077 -0.000068 0.000014 -0.000010 -0.000011 19 20 21 22 23 1 H 0.002866 -0.008740 -0.001559 0.000310 -0.000276 2 C -0.013771 -0.007738 -0.001714 0.000316 0.000017 3 H -0.000858 0.001924 0.000967 -0.000174 0.000109 4 H 0.001024 -0.001462 -0.000186 0.000028 -0.000026 5 C -0.006376 0.040002 0.001300 0.000038 -0.000069 6 C -0.039406 0.004750 0.000632 -0.000368 -0.000192 7 H 0.009033 -0.007803 0.000382 -0.000088 0.000116 8 H -0.001531 0.002624 -0.002246 0.000322 -0.000157 9 C 0.006836 -0.005573 0.001427 -0.000678 0.000323 10 H 0.007931 -0.013118 0.000567 0.000234 0.000397 11 C 0.000680 -0.000091 -0.000189 0.000040 -0.000169 12 H -0.000118 0.000700 -0.000102 0.000017 -0.000020 13 H 0.000052 0.000081 0.000014 0.000000 -0.000015 14 H -0.000642 0.000666 0.000295 -0.000060 -0.000077 15 C 0.012938 0.000262 -0.000468 0.000025 -0.000068 16 H 0.000694 -0.000005 0.000092 -0.000008 0.000014 17 H -0.001215 -0.000115 0.000082 -0.000001 -0.000010 18 H 0.006915 -0.000510 -0.000120 0.000002 -0.000011 19 O 0.494873 -0.178793 0.000298 -0.000071 0.000072 20 O -0.178793 0.868532 -0.000231 -0.000040 -0.000034 21 O 0.000298 -0.000231 0.000766 0.000451 -0.000022 22 O -0.000071 -0.000040 0.000451 -0.000277 0.000052 23 H 0.000072 -0.000034 -0.000022 0.000052 0.000027 Mulliken charges and spin densities: 1 2 1 H 0.361039 -0.004561 2 C -1.281283 -0.006540 3 H 0.319091 0.000583 4 H 0.151099 -0.001554 5 C 2.115248 0.001655 6 C -0.884568 0.002249 7 H 0.373370 0.002501 8 H 0.444836 -0.000549 9 C 0.723681 0.002230 10 H 0.297114 -0.006329 11 C -1.253314 0.001556 12 H 0.235309 0.000333 13 H 0.248899 -0.000079 14 H 0.301238 -0.000161 15 C -1.500865 0.009218 16 H 0.280938 0.000104 17 H 0.226752 -0.000428 18 H 0.281986 0.002570 19 O -0.355799 0.301431 20 O -0.408445 0.695286 21 O -0.509720 0.000436 22 O -0.350224 0.000068 23 H 0.183616 -0.000020 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.450054 -0.012072 5 C 2.115248 0.001655 6 C -0.066362 0.004201 9 C 1.020795 -0.004099 11 C -0.467868 0.001649 15 C -0.711189 0.011464 19 O -0.355799 0.301431 20 O -0.408445 0.695286 21 O -0.509720 0.000436 22 O -0.166607 0.000048 Electronic spatial extent (au): = 1678.5190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9228 Y= -0.4224 Z= -1.5227 Tot= 1.8299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1947 YY= -56.7648 ZZ= -64.3889 XY= 2.0135 XZ= 7.6008 YZ= -3.6018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7452 YY= 5.6846 ZZ= -1.9394 XY= 2.0135 XZ= 7.6008 YZ= -3.6018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.9542 YYY= -12.2853 ZZZ= -2.2500 XYY= 7.6762 XXY= -3.4255 XXZ= 2.9136 XZZ= 8.2972 YZZ= -4.9313 YYZ= 7.9229 XYZ= -3.8296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1334.4462 YYYY= -428.4322 ZZZZ= -390.5121 XXXY= 0.5421 XXXZ= 12.0026 YYYX= -45.3567 YYYZ= -6.4271 ZZZX= 2.6912 ZZZY= -1.6553 XXYY= -274.0001 XXZZ= -284.5520 YYZZ= -133.9910 XXYZ= -19.1221 YYXZ= 8.6857 ZZXY= -6.5114 N-N= 6.050914184794D+02 E-N=-2.468079075542D+03 KE= 5.340868307717D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00014 -0.64592 -0.23048 -0.21545 2 C(13) 0.00130 1.46295 0.52202 0.48799 3 H(1) -0.00048 -2.15939 -0.77052 -0.72029 4 H(1) -0.00014 -0.61540 -0.21959 -0.20528 5 C(13) -0.00917 -10.30806 -3.67817 -3.43840 6 C(13) 0.00959 10.77949 3.84639 3.59565 7 H(1) -0.00018 -0.82435 -0.29415 -0.27497 8 H(1) 0.00052 2.31138 0.82476 0.77099 9 C(13) 0.00166 1.87044 0.66742 0.62391 10 H(1) 0.00071 3.18731 1.13731 1.06317 11 C(13) 0.00086 0.96836 0.34554 0.32301 12 H(1) -0.00002 -0.09269 -0.03308 -0.03092 13 H(1) -0.00001 -0.05855 -0.02089 -0.01953 14 H(1) -0.00001 -0.04660 -0.01663 -0.01554 15 C(13) -0.00033 -0.37371 -0.13335 -0.12466 16 H(1) -0.00030 -1.34418 -0.47964 -0.44837 17 H(1) -0.00011 -0.48630 -0.17352 -0.16221 18 H(1) -0.00004 -0.16540 -0.05902 -0.05517 19 O(17) 0.04108 -24.90354 -8.88620 -8.30693 20 O(17) 0.04005 -24.27862 -8.66321 -8.09847 21 O(17) 0.00026 -0.15953 -0.05692 -0.05321 22 O(17) -0.00010 0.06076 0.02168 0.02027 23 H(1) 0.00000 -0.01349 -0.00481 -0.00450 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003707 0.006169 -0.002462 2 Atom -0.010095 0.012149 -0.002053 3 Atom -0.002728 0.000724 0.002005 4 Atom -0.004928 0.006387 -0.001459 5 Atom -0.004685 -0.005951 0.010636 6 Atom 0.010700 -0.012165 0.001465 7 Atom -0.002710 -0.000285 0.002995 8 Atom -0.001438 -0.003369 0.004807 9 Atom 0.004629 -0.006051 0.001423 10 Atom 0.013743 -0.009638 -0.004105 11 Atom 0.002299 -0.000731 -0.001569 12 Atom 0.001705 -0.000199 -0.001506 13 Atom 0.000909 -0.000869 -0.000040 14 Atom 0.002150 -0.001138 -0.001012 15 Atom -0.005187 -0.004945 0.010133 16 Atom -0.002340 -0.002107 0.004447 17 Atom -0.002890 -0.003468 0.006358 18 Atom 0.000066 -0.004174 0.004108 19 Atom 0.093324 0.687970 -0.781294 20 Atom 0.220296 1.197811 -1.418107 21 Atom 0.001212 -0.002859 0.001648 22 Atom 0.002021 -0.000943 -0.001079 23 Atom 0.001670 -0.000430 -0.001240 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007597 -0.003588 0.008072 2 Atom -0.007834 -0.000914 0.005391 3 Atom -0.001609 -0.001684 0.004127 4 Atom 0.002194 0.001451 0.006798 5 Atom -0.000280 -0.004957 0.006086 6 Atom 0.007988 -0.017397 -0.005100 7 Atom 0.004016 -0.005761 -0.006453 8 Atom 0.000272 -0.003119 0.000197 9 Atom 0.001334 -0.008355 -0.001885 10 Atom -0.001260 -0.008113 0.000123 11 Atom 0.002589 -0.001798 -0.000576 12 Atom 0.002734 -0.001479 -0.001014 13 Atom 0.000993 -0.001543 -0.000724 14 Atom 0.000819 -0.000893 -0.000251 15 Atom 0.000546 0.003562 -0.000206 16 Atom 0.000255 0.001134 0.001200 17 Atom -0.001011 0.004050 -0.003178 18 Atom 0.001962 0.006509 0.002461 19 Atom 1.204484 -0.236990 -0.229166 20 Atom 2.132680 -0.391051 -0.458646 21 Atom -0.002382 -0.004217 0.001793 22 Atom -0.001090 -0.001189 0.000434 23 Atom -0.001849 -0.000846 0.000469 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 -4.351 -1.553 -1.451 0.6859 0.5977 -0.4151 1 H(1) Bbb -0.0066 -3.541 -1.263 -1.181 0.5996 -0.1409 0.7878 Bcc 0.0148 7.892 2.816 2.633 -0.4124 0.7893 0.4550 Baa -0.0126 -1.696 -0.605 -0.566 0.9454 0.3161 -0.0793 2 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 0.1625 -0.2463 0.9555 Bcc 0.0162 2.179 0.777 0.727 -0.2824 0.9162 0.2842 Baa -0.0034 -1.795 -0.641 -0.599 0.9447 0.3247 0.0466 3 H(1) Bbb -0.0028 -1.486 -0.530 -0.496 -0.2083 0.7036 -0.6794 Bcc 0.0061 3.281 1.171 1.094 -0.2534 0.6321 0.7323 Baa -0.0055 -2.953 -1.054 -0.985 -0.6772 -0.2665 0.6858 4 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 0.7170 -0.4482 0.5338 Bcc 0.0108 5.737 2.047 1.914 0.1651 0.8533 0.4946 Baa -0.0085 -1.145 -0.409 -0.382 -0.4178 0.8292 -0.3713 5 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 0.8731 0.4795 0.0883 Bcc 0.0139 1.862 0.664 0.621 -0.2512 0.2873 0.9243 Baa -0.0147 -1.974 -0.704 -0.658 -0.3489 0.9336 -0.0809 6 C(13) Bbb -0.0117 -1.568 -0.560 -0.523 0.5298 0.2678 0.8047 Bcc 0.0264 3.542 1.264 1.181 0.7730 0.2379 -0.5881 Baa -0.0063 -3.354 -1.197 -1.119 0.8515 -0.0061 0.5243 7 H(1) Bbb -0.0052 -2.772 -0.989 -0.925 -0.2802 0.8400 0.4647 Bcc 0.0115 6.126 2.186 2.043 -0.4432 -0.5426 0.7135 Baa -0.0035 -1.871 -0.668 -0.624 -0.3547 0.9220 -0.1549 8 H(1) Bbb -0.0026 -1.383 -0.493 -0.461 0.8533 0.3870 0.3494 Bcc 0.0061 3.254 1.161 1.085 -0.3821 0.0082 0.9241 Baa -0.0066 -0.891 -0.318 -0.297 0.2092 0.8817 0.4230 9 C(13) Bbb -0.0052 -0.694 -0.248 -0.232 0.6127 -0.4553 0.6460 Bcc 0.0118 1.585 0.566 0.529 0.7621 0.1240 -0.6354 Baa -0.0097 -5.197 -1.854 -1.733 0.0908 0.9899 0.1091 10 H(1) Bbb -0.0072 -3.839 -1.370 -1.281 0.3510 -0.1343 0.9267 Bcc 0.0169 9.036 3.224 3.014 0.9320 -0.0459 -0.3596 Baa -0.0026 -0.343 -0.123 -0.115 0.5313 -0.5490 0.6452 11 C(13) Bbb -0.0018 -0.242 -0.086 -0.081 -0.1325 0.6984 0.7034 Bcc 0.0044 0.585 0.209 0.195 0.8367 0.4592 -0.2983 Baa -0.0022 -1.148 -0.410 -0.383 -0.6262 0.7141 -0.3128 12 H(1) Bbb -0.0021 -1.098 -0.392 -0.366 0.0412 0.4310 0.9014 Bcc 0.0042 2.246 0.802 0.749 0.7786 0.5516 -0.2993 Baa -0.0013 -0.703 -0.251 -0.235 -0.3069 0.9381 0.1609 13 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 0.5782 0.0495 0.8144 Bcc 0.0025 1.332 0.475 0.444 0.7560 0.3429 -0.5575 Baa -0.0013 -0.718 -0.256 -0.240 -0.1231 0.9230 0.3647 14 H(1) Bbb -0.0012 -0.659 -0.235 -0.220 0.3124 -0.3127 0.8970 Bcc 0.0026 1.378 0.492 0.460 0.9419 0.2244 -0.2498 Baa -0.0062 -0.837 -0.298 -0.279 0.8905 -0.4092 -0.1990 15 C(13) Bbb -0.0047 -0.629 -0.224 -0.210 0.4006 0.9124 -0.0836 Bcc 0.0109 1.465 0.523 0.489 0.2157 -0.0053 0.9764 Baa -0.0025 -1.355 -0.484 -0.452 0.9604 -0.2550 -0.1121 16 H(1) Bbb -0.0023 -1.231 -0.439 -0.411 0.2284 0.9512 -0.2073 Bcc 0.0048 2.586 0.923 0.863 0.1595 0.1735 0.9718 Baa -0.0046 -2.433 -0.868 -0.812 -0.6395 0.6414 0.4239 17 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 0.6913 0.7210 -0.0480 Bcc 0.0088 4.688 1.673 1.564 0.3364 -0.2624 0.9044 Baa -0.0050 -2.642 -0.943 -0.881 -0.4885 0.8648 0.1160 18 H(1) Bbb -0.0047 -2.490 -0.889 -0.831 0.6522 0.4502 -0.6100 Bcc 0.0096 5.133 1.831 1.712 0.5797 0.2223 0.7839 Baa -0.8840 63.965 22.824 21.336 0.6756 -0.4304 0.5986 19 O(17) Bbb -0.7907 57.216 20.416 19.085 -0.4096 0.4561 0.7901 Bcc 1.6747 -121.181 -43.240 -40.422 0.6131 0.7790 -0.1318 Baa -1.5124 109.436 39.050 36.504 0.4715 -0.2268 0.8522 20 O(17) Bbb -1.4671 106.161 37.881 35.412 0.6292 -0.5905 -0.5053 Bcc 2.9795 -215.597 -76.931 -71.916 0.6179 0.7745 -0.1357 Baa -0.0040 0.287 0.102 0.096 0.4572 0.8873 0.0600 21 O(17) Bbb -0.0026 0.189 0.067 0.063 0.5865 -0.3516 0.7296 Bcc 0.0066 -0.476 -0.170 -0.159 -0.6685 0.2984 0.6812 Baa -0.0015 0.109 0.039 0.036 0.2282 -0.2798 0.9325 22 O(17) Bbb -0.0013 0.094 0.033 0.031 0.3661 0.9122 0.1841 Bcc 0.0028 -0.202 -0.072 -0.067 0.9022 -0.2994 -0.3106 Baa -0.0015 -0.808 -0.288 -0.269 0.5382 0.7679 0.3474 23 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 0.0019 -0.4133 0.9106 Bcc 0.0030 1.584 0.565 0.528 0.8428 -0.4894 -0.2239 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.4335877 618,-1.8460614217,0.1078043213\C,1.1706149514,-1.3446218881,0.72821274 18\H,0.8178541055,-1.3585968652,1.7577901872\H,2.1110466065,-1.8916498 618,0.6660897289\C,1.3758162627,0.0912964371,0.2893573478\C,0.13062898 24,0.9799420064,0.3707338479\H,0.3564720617,1.908023678,-0.1564754668\ H,-0.0248826205,1.2494494965,1.4185056897\C,-1.1856741841,0.4279170305 ,-0.1635043505\H,-1.0085937676,-0.2036565372,-1.03669423\C,-2.16654700 01,1.5327321358,-0.5081999252\H,-1.7987594777,2.107586963,-1.358387443 2\H,-2.2969517433,2.2059553534,0.340319755\H,-3.1340045681,1.110658873 6,-0.7709671097\C,2.5274269684,0.7464313955,1.0341199812\H,2.301835967 1,0.7780389497,2.0990902176\H,2.6884956317,1.7659260714,0.6844759314\H ,3.4465840641,0.1799904771,0.8915785054\O,1.8575349141,0.1121953901,-1 .1134332947\O,1.1758133513,-0.6332804673,-1.9280032315\O,-1.6862957962 ,-0.3939863779,0.8947067742\O,-2.8029649355,-1.1272088629,0.40738562\H ,-2.4134945354,-1.9948949762,0.2572354021\\Version=EM64L-G09RevD.01\St ate=2-A\HF=-537.1843217\S2=0.754708\S2-1=0.\S2A=0.750015\RMSD=2.194e-0 9\RMSF=6.509e-06\Dipole=0.3855916,0.1006131,0.5996014\Quadrupole=-2.35 67804,5.2863172,-2.9295368,0.9122113,5.759727,-0.3819734\PG=C01 [X(C6H 13O4)]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 4 days 20 hours 4 minutes 28.9 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 00:10:35 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-p006.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.4335877618,-1.8460614217,0.1078043213 C,0,1.1706149514,-1.3446218881,0.7282127418 H,0,0.8178541055,-1.3585968652,1.7577901872 H,0,2.1110466065,-1.8916498618,0.6660897289 C,0,1.3758162627,0.0912964371,0.2893573478 C,0,0.1306289824,0.9799420064,0.3707338479 H,0,0.3564720617,1.908023678,-0.1564754668 H,0,-0.0248826205,1.2494494965,1.4185056897 C,0,-1.1856741841,0.4279170305,-0.1635043505 H,0,-1.0085937676,-0.2036565372,-1.03669423 C,0,-2.1665470001,1.5327321358,-0.5081999252 H,0,-1.7987594777,2.107586963,-1.3583874432 H,0,-2.2969517433,2.2059553534,0.340319755 H,0,-3.1340045681,1.1106588736,-0.7709671097 C,0,2.5274269684,0.7464313955,1.0341199812 H,0,2.3018359671,0.7780389497,2.0990902176 H,0,2.6884956317,1.7659260714,0.6844759314 H,0,3.4465840641,0.1799904771,0.8915785054 O,0,1.8575349141,0.1121953901,-1.1134332947 O,0,1.1758133513,-0.6332804673,-1.9280032315 O,0,-1.6862957962,-0.3939863779,0.8947067742 O,0,-2.8029649355,-1.1272088629,0.40738562 H,0,-2.4134945354,-1.9948949762,0.2572354021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5154 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5319 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5199 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4833 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.091 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.093 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5241 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0921 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5171 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4304 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.091 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2977 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.422 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9629 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3298 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7422 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.3421 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0977 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.2678 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0158 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 115.0999 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6611 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.3408 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.8647 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.8201 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.1965 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4294 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.0355 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.2478 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4355 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5124 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.6052 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.4684 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.9798 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 104.5412 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.1404 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 108.4191 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.1163 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.0639 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4848 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3262 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.7521 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.4374 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7247 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5561 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9787 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.5584 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.4945 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5369 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.6539 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 114.5144 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.5175 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.564 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 61.0865 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -172.7714 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -60.4183 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -58.5345 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 67.6076 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 179.9608 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -178.2843 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -52.1422 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 60.2109 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -168.5969 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 76.9406 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -45.4729 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 64.344 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -50.1185 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -172.532 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -46.2713 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -160.7338 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 76.8527 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -62.2859 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 177.9298 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 57.2883 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 66.6758 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -53.1085 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.75 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -179.0567 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 61.1589 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.4826 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 48.3014 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -77.5054 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 166.7318 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -35.0971 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -158.2575 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 81.3414 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 87.4829 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -35.6776 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -156.0786 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -157.7275 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 79.112 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -41.289 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 67.2103 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -52.9085 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -173.1624 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -56.1352 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -176.254 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 63.492 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -176.2946 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 63.5866 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -56.6673 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -170.5462 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -52.6966 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 68.4782 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 102.2561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.433588 -1.846061 0.107804 2 6 0 1.170615 -1.344622 0.728213 3 1 0 0.817854 -1.358597 1.757790 4 1 0 2.111047 -1.891650 0.666090 5 6 0 1.375816 0.091296 0.289357 6 6 0 0.130629 0.979942 0.370734 7 1 0 0.356472 1.908024 -0.156475 8 1 0 -0.024883 1.249449 1.418506 9 6 0 -1.185674 0.427917 -0.163504 10 1 0 -1.008594 -0.203657 -1.036694 11 6 0 -2.166547 1.532732 -0.508200 12 1 0 -1.798759 2.107587 -1.358387 13 1 0 -2.296952 2.205955 0.340320 14 1 0 -3.134005 1.110659 -0.770967 15 6 0 2.527427 0.746431 1.034120 16 1 0 2.301836 0.778039 2.099090 17 1 0 2.688496 1.765926 0.684476 18 1 0 3.446584 0.179990 0.891579 19 8 0 1.857535 0.112195 -1.113433 20 8 0 1.175813 -0.633280 -1.928003 21 8 0 -1.686296 -0.393986 0.894707 22 8 0 -2.802965 -1.127209 0.407386 23 1 0 -2.413495 -1.994895 0.257235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086074 0.000000 3 H 1.762877 1.088423 0.000000 4 H 1.768510 1.089730 1.774346 0.000000 5 C 2.161969 1.515442 2.137711 2.148154 0.000000 6 C 2.854332 2.571567 2.804455 3.500761 1.531928 7 H 3.764166 3.467738 3.814197 4.265286 2.130335 8 H 3.392686 2.938524 2.761743 3.872316 2.139685 9 C 2.804745 3.080447 3.301080 4.115457 2.622905 10 H 2.467237 3.027482 3.532555 3.934584 2.744234 11 C 4.307715 4.576520 4.732985 5.603852 3.906683 12 H 4.771208 5.008875 5.345246 5.948024 4.105901 13 H 4.891702 4.978060 4.941383 6.027184 4.238349 14 H 4.716158 5.177421 5.301794 6.212049 4.743614 15 C 3.458792 2.511378 2.806685 2.695977 1.519895 16 H 3.787014 2.768511 2.623719 3.035973 2.145754 17 H 4.296931 3.461413 3.796570 3.702924 2.164170 18 H 3.714476 2.744297 3.166669 2.475116 2.158383 19 O 2.711792 2.446597 3.389409 2.691908 1.483345 20 O 2.483193 2.749821 3.773499 3.031084 2.341303 21 O 2.687312 3.015521 2.818892 4.088407 3.158873 22 O 3.328929 3.992435 3.871365 4.979840 4.354411 23 H 2.854883 3.672944 3.619137 4.544149 4.325749 6 7 8 9 10 6 C 0.000000 7 H 1.091004 0.000000 8 H 1.092998 1.749205 0.000000 9 C 1.524072 2.137517 2.127230 0.000000 10 H 2.163235 2.664091 3.017816 1.092110 0.000000 11 C 2.520936 2.574913 2.894680 1.517084 2.152953 12 H 2.825594 2.475771 3.405022 2.150560 2.463675 13 H 2.719776 2.715921 2.690667 2.156432 3.059782 14 H 3.460983 3.632742 3.805219 2.152008 2.513047 15 C 2.497849 2.734933 2.629651 3.914444 4.206469 16 H 2.782467 3.185731 2.469624 4.171888 4.664313 17 H 2.694232 2.483088 2.857966 4.185514 4.528814 18 H 3.450617 3.692331 3.670487 4.757361 4.869705 19 O 2.436789 2.528628 3.353738 3.203618 2.884501 20 O 2.996513 3.204350 4.023116 3.133085 2.398050 21 O 2.337401 3.252251 2.394899 1.430370 2.055679 22 O 3.612119 4.417309 3.793232 2.315159 2.481549 23 H 3.916006 4.803816 4.192826 2.748560 2.618499 11 12 13 14 15 11 C 0.000000 12 H 1.090204 0.000000 13 H 1.090972 1.772986 0.000000 14 H 1.087735 1.766864 1.770675 0.000000 15 C 5.003040 5.127643 5.087848 5.953386 0.000000 16 H 5.228190 5.526005 5.126506 6.155991 1.089060 17 H 5.004827 4.942214 5.016648 6.037317 1.089754 18 H 5.941088 6.024251 6.115278 6.850865 1.089047 19 O 4.310159 4.172539 4.874114 5.101929 2.337305 20 O 4.228336 4.084715 5.026594 4.791095 3.536190 21 O 2.431262 3.368524 2.727626 2.671009 4.367545 22 O 2.884200 3.819723 3.372022 2.550716 5.684752 23 H 3.618152 4.451797 4.203288 3.349746 5.703606 16 17 18 19 20 16 H 0.000000 17 H 1.768208 0.000000 18 H 1.768105 1.769966 0.000000 19 O 3.310749 2.580271 2.559247 0.000000 20 O 4.413302 3.856092 3.710505 1.297691 0.000000 21 O 4.327745 4.883464 5.164873 4.104581 4.026987 22 O 5.705333 6.213143 6.403130 5.056607 4.639901 23 H 5.771996 6.352686 6.282757 4.955830 4.417283 21 22 23 21 O 0.000000 22 O 1.421987 0.000000 23 H 1.870320 0.962866 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.403956 -1.751264 0.684338 2 6 0 -1.120434 -1.569562 -0.111401 3 1 0 -0.728361 -2.001592 -1.030256 4 1 0 -2.058382 -2.062761 0.142605 5 6 0 -1.353191 -0.086124 -0.315849 6 6 0 -0.112572 0.716738 -0.719683 7 1 0 -0.365493 1.774507 -0.633391 8 1 0 0.080951 0.530477 -1.779164 9 6 0 1.186426 0.466484 0.037133 10 1 0 0.980789 0.250488 1.087734 11 6 0 2.144957 1.636777 -0.077651 12 1 0 1.740495 2.504116 0.444535 13 1 0 2.302693 1.899828 -1.124620 14 1 0 3.104801 1.384064 0.367325 15 6 0 -2.480333 0.174279 -1.301660 16 1 0 -2.214321 -0.233889 -2.275666 17 1 0 -2.662414 1.242959 -1.412710 18 1 0 -3.399959 -0.302709 -0.965811 19 8 0 -1.888486 0.504178 0.935275 20 8 0 -1.232866 0.179861 2.007182 21 8 0 1.733471 -0.708860 -0.567239 22 8 0 2.836160 -1.147943 0.215913 23 1 0 2.447809 -1.883661 0.700696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9112090 0.8111936 0.7974398 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 605.1071758115 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 = 605.0914184794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p006.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 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184321738 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.97460764D+02 **** Warning!!: The largest beta MO coefficient is 0.10969594D+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= 7.36D+01 1.67D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.38D+00 5.05D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.08D-01 9.99D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 9.41D-03 1.11D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.35D-04 1.19D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.22D-06 9.31D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D-08 1.09D-05. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.36D-10 7.93D-07. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.35D-12 6.33D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.25D-14 9.32D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.47D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 539 with 72 vectors. Isotropic polarizability for W= 0.000000 94.43 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 -- -19.37029 -19.32022 -19.31396 -19.31221 -10.36921 Alpha occ. eigenvalues -- -10.34490 -10.30252 -10.29262 -10.28648 -10.27557 Alpha occ. eigenvalues -- -1.30592 -1.23903 -1.02484 -0.99674 -0.89377 Alpha occ. eigenvalues -- -0.86126 -0.80879 -0.80121 -0.70507 -0.67936 Alpha occ. eigenvalues -- -0.62803 -0.61147 -0.60472 -0.58788 -0.57587 Alpha occ. eigenvalues -- -0.55424 -0.53232 -0.51046 -0.50126 -0.49773 Alpha occ. eigenvalues -- -0.48525 -0.48162 -0.47728 -0.46906 -0.45050 Alpha occ. eigenvalues -- -0.43832 -0.41791 -0.38721 -0.37040 -0.36319 Alpha occ. eigenvalues -- -0.35172 Alpha virt. eigenvalues -- 0.02820 0.03294 0.03615 0.04337 0.04935 Alpha virt. eigenvalues -- 0.05209 0.05659 0.06036 0.07076 0.07165 Alpha virt. eigenvalues -- 0.07816 0.08171 0.08983 0.09674 0.10222 Alpha virt. eigenvalues -- 0.10850 0.11151 0.11614 0.11970 0.12280 Alpha virt. eigenvalues -- 0.12759 0.12891 0.13205 0.13707 0.14313 Alpha virt. eigenvalues -- 0.14443 0.14711 0.14998 0.15355 0.16388 Alpha virt. eigenvalues -- 0.16484 0.16895 0.17665 0.18240 0.18652 Alpha virt. eigenvalues -- 0.18926 0.19546 0.20210 0.20447 0.20606 Alpha virt. eigenvalues -- 0.21518 0.21619 0.22218 0.22710 0.23015 Alpha virt. eigenvalues -- 0.23369 0.24115 0.24395 0.24742 0.25103 Alpha virt. eigenvalues -- 0.25841 0.26409 0.26946 0.27570 0.27715 Alpha virt. eigenvalues -- 0.28063 0.28391 0.28545 0.28680 0.29388 Alpha virt. eigenvalues -- 0.29680 0.30358 0.31191 0.31992 0.32294 Alpha virt. eigenvalues -- 0.33186 0.33209 0.33654 0.34359 0.34690 Alpha virt. eigenvalues -- 0.34891 0.35360 0.35783 0.36141 0.36595 Alpha virt. eigenvalues -- 0.37255 0.37416 0.37866 0.38254 0.38870 Alpha virt. eigenvalues -- 0.39332 0.39917 0.40127 0.40562 0.40787 Alpha virt. eigenvalues -- 0.40952 0.41713 0.41942 0.42211 0.42344 Alpha virt. eigenvalues -- 0.43105 0.43600 0.43985 0.44016 0.44612 Alpha virt. eigenvalues -- 0.45133 0.45637 0.46276 0.46571 0.46839 Alpha virt. eigenvalues -- 0.47497 0.47651 0.48326 0.48837 0.49020 Alpha virt. eigenvalues -- 0.49217 0.49723 0.50221 0.50913 0.51093 Alpha virt. eigenvalues -- 0.51990 0.52268 0.52875 0.53085 0.53972 Alpha virt. eigenvalues -- 0.54142 0.54824 0.55572 0.55894 0.56407 Alpha virt. eigenvalues -- 0.57055 0.57436 0.57661 0.57909 0.58879 Alpha virt. eigenvalues -- 0.59727 0.60093 0.60695 0.61194 0.61430 Alpha virt. eigenvalues -- 0.61919 0.62285 0.63579 0.63863 0.64520 Alpha virt. eigenvalues -- 0.65801 0.65908 0.66271 0.67437 0.67493 Alpha virt. eigenvalues -- 0.68751 0.69305 0.69752 0.70372 0.70839 Alpha virt. eigenvalues -- 0.72086 0.72749 0.72771 0.73989 0.74564 Alpha virt. eigenvalues -- 0.74868 0.75010 0.76488 0.76838 0.76964 Alpha virt. eigenvalues -- 0.78132 0.78715 0.79346 0.80319 0.80650 Alpha virt. eigenvalues -- 0.80937 0.81928 0.82034 0.82704 0.83258 Alpha virt. eigenvalues -- 0.84244 0.84747 0.84946 0.85812 0.86649 Alpha virt. eigenvalues -- 0.86930 0.87556 0.87876 0.87943 0.88453 Alpha virt. eigenvalues -- 0.89548 0.90280 0.90493 0.90604 0.91396 Alpha virt. eigenvalues -- 0.91931 0.92394 0.92882 0.93129 0.94066 Alpha virt. eigenvalues -- 0.94457 0.94751 0.95583 0.95856 0.96911 Alpha virt. eigenvalues -- 0.97065 0.98091 0.98621 0.99167 0.99734 Alpha virt. eigenvalues -- 0.99985 1.00782 1.01491 1.01884 1.02098 Alpha virt. eigenvalues -- 1.03254 1.03608 1.04455 1.04647 1.05605 Alpha virt. eigenvalues -- 1.05915 1.06672 1.07061 1.07791 1.07953 Alpha virt. eigenvalues -- 1.08377 1.08922 1.09496 1.10943 1.11007 Alpha virt. eigenvalues -- 1.12314 1.12628 1.13160 1.13486 1.14270 Alpha virt. eigenvalues -- 1.14473 1.14806 1.15936 1.17381 1.17781 Alpha virt. eigenvalues -- 1.18119 1.18869 1.19103 1.19849 1.20416 Alpha virt. eigenvalues -- 1.21665 1.21889 1.23004 1.23629 1.23827 Alpha virt. eigenvalues -- 1.24925 1.25766 1.26123 1.26744 1.27367 Alpha virt. eigenvalues -- 1.28260 1.29334 1.29860 1.30498 1.30819 Alpha virt. eigenvalues -- 1.32220 1.32658 1.33185 1.33817 1.35456 Alpha virt. eigenvalues -- 1.35769 1.36277 1.36854 1.37833 1.38208 Alpha virt. eigenvalues -- 1.38571 1.40237 1.40549 1.41338 1.41637 Alpha virt. eigenvalues -- 1.42828 1.43272 1.44674 1.44854 1.45671 Alpha virt. eigenvalues -- 1.46137 1.47489 1.48119 1.48314 1.48922 Alpha virt. eigenvalues -- 1.50044 1.50586 1.51294 1.51861 1.52495 Alpha virt. eigenvalues -- 1.53215 1.53988 1.54683 1.55702 1.56729 Alpha virt. eigenvalues -- 1.57013 1.57287 1.58063 1.58538 1.58706 Alpha virt. eigenvalues -- 1.59385 1.60037 1.60662 1.61302 1.61571 Alpha virt. eigenvalues -- 1.62116 1.62481 1.62993 1.63797 1.64337 Alpha virt. eigenvalues -- 1.64817 1.65800 1.66230 1.67623 1.68023 Alpha virt. eigenvalues -- 1.69028 1.69326 1.70676 1.70880 1.72039 Alpha virt. eigenvalues -- 1.72321 1.73432 1.74220 1.74895 1.75419 Alpha virt. eigenvalues -- 1.75925 1.76136 1.77194 1.78032 1.78373 Alpha virt. eigenvalues -- 1.78931 1.79978 1.80600 1.81035 1.82216 Alpha virt. eigenvalues -- 1.83288 1.83804 1.84864 1.85746 1.86194 Alpha virt. eigenvalues -- 1.86747 1.87629 1.88537 1.88717 1.89603 Alpha virt. eigenvalues -- 1.90306 1.91403 1.91622 1.92930 1.94904 Alpha virt. eigenvalues -- 1.95861 1.96521 1.96995 1.98021 1.99137 Alpha virt. eigenvalues -- 1.99791 2.00596 2.01895 2.01988 2.03155 Alpha virt. eigenvalues -- 2.03575 2.04829 2.05573 2.06794 2.06977 Alpha virt. eigenvalues -- 2.07704 2.09118 2.09547 2.09868 2.10955 Alpha virt. eigenvalues -- 2.12381 2.13447 2.14124 2.14783 2.15737 Alpha virt. eigenvalues -- 2.16100 2.17346 2.19359 2.19571 2.20756 Alpha virt. eigenvalues -- 2.21003 2.22679 2.22820 2.23110 2.25341 Alpha virt. eigenvalues -- 2.26233 2.27211 2.27863 2.28360 2.29647 Alpha virt. eigenvalues -- 2.30101 2.30901 2.32652 2.33360 2.34676 Alpha virt. eigenvalues -- 2.35190 2.36256 2.36873 2.38483 2.38909 Alpha virt. eigenvalues -- 2.40271 2.40863 2.43337 2.43631 2.44389 Alpha virt. eigenvalues -- 2.45020 2.46842 2.47237 2.50138 2.51029 Alpha virt. eigenvalues -- 2.51351 2.53522 2.54862 2.56996 2.57498 Alpha virt. eigenvalues -- 2.59706 2.60621 2.62749 2.63981 2.64349 Alpha virt. eigenvalues -- 2.65809 2.66520 2.69488 2.70080 2.71203 Alpha virt. eigenvalues -- 2.71769 2.72274 2.74891 2.75580 2.76442 Alpha virt. eigenvalues -- 2.79294 2.80746 2.81574 2.82900 2.87001 Alpha virt. eigenvalues -- 2.88975 2.90027 2.93578 2.94999 2.96354 Alpha virt. eigenvalues -- 2.98403 2.99401 3.02548 3.05002 3.06444 Alpha virt. eigenvalues -- 3.08975 3.09955 3.12354 3.14515 3.15560 Alpha virt. eigenvalues -- 3.16886 3.17781 3.21760 3.21897 3.25594 Alpha virt. eigenvalues -- 3.26197 3.28040 3.29576 3.31467 3.32034 Alpha virt. eigenvalues -- 3.32751 3.32922 3.34829 3.36618 3.37491 Alpha virt. eigenvalues -- 3.39549 3.40725 3.42554 3.43168 3.44529 Alpha virt. eigenvalues -- 3.45502 3.47317 3.48370 3.48795 3.49907 Alpha virt. eigenvalues -- 3.50986 3.51963 3.53403 3.54554 3.56189 Alpha virt. eigenvalues -- 3.56916 3.57190 3.58297 3.59080 3.59590 Alpha virt. eigenvalues -- 3.60350 3.61551 3.62491 3.62827 3.63890 Alpha virt. eigenvalues -- 3.65919 3.67020 3.67750 3.69393 3.69592 Alpha virt. eigenvalues -- 3.70088 3.72031 3.72118 3.74211 3.74767 Alpha virt. eigenvalues -- 3.75163 3.75952 3.77082 3.78216 3.79102 Alpha virt. eigenvalues -- 3.80472 3.81327 3.81851 3.83695 3.85058 Alpha virt. eigenvalues -- 3.85587 3.86937 3.89441 3.90950 3.91954 Alpha virt. eigenvalues -- 3.93546 3.93862 3.94185 3.95310 3.96359 Alpha virt. eigenvalues -- 3.97583 3.98529 4.01093 4.02606 4.02970 Alpha virt. eigenvalues -- 4.04103 4.05331 4.06947 4.07810 4.08653 Alpha virt. eigenvalues -- 4.09458 4.11529 4.11618 4.12325 4.14180 Alpha virt. eigenvalues -- 4.15607 4.15870 4.17689 4.18902 4.19528 Alpha virt. eigenvalues -- 4.20202 4.20852 4.22989 4.23803 4.24279 Alpha virt. eigenvalues -- 4.27613 4.28262 4.29166 4.31247 4.32156 Alpha virt. eigenvalues -- 4.32671 4.34632 4.35797 4.37022 4.37998 Alpha virt. eigenvalues -- 4.40005 4.40889 4.43394 4.44165 4.44739 Alpha virt. eigenvalues -- 4.47576 4.48924 4.49675 4.50387 4.52919 Alpha virt. eigenvalues -- 4.53593 4.55699 4.56125 4.57225 4.58974 Alpha virt. eigenvalues -- 4.60383 4.60817 4.61976 4.62640 4.63637 Alpha virt. eigenvalues -- 4.64372 4.66155 4.67702 4.68243 4.70273 Alpha virt. eigenvalues -- 4.71852 4.73399 4.74063 4.75591 4.76462 Alpha virt. eigenvalues -- 4.78427 4.79646 4.81617 4.82522 4.83140 Alpha virt. eigenvalues -- 4.84376 4.86613 4.87651 4.88979 4.90854 Alpha virt. eigenvalues -- 4.93398 4.94692 4.96936 4.98445 5.00173 Alpha virt. eigenvalues -- 5.01867 5.03782 5.04751 5.05638 5.06426 Alpha virt. eigenvalues -- 5.07350 5.09153 5.09416 5.10347 5.12557 Alpha virt. eigenvalues -- 5.14296 5.15049 5.16645 5.17603 5.18132 Alpha virt. eigenvalues -- 5.20965 5.22047 5.23178 5.24215 5.24791 Alpha virt. eigenvalues -- 5.26199 5.27246 5.27915 5.30424 5.30848 Alpha virt. eigenvalues -- 5.33053 5.33517 5.36154 5.37536 5.39226 Alpha virt. eigenvalues -- 5.40539 5.44141 5.45411 5.47679 5.49929 Alpha virt. eigenvalues -- 5.51955 5.53161 5.54567 5.57316 5.57550 Alpha virt. eigenvalues -- 5.60078 5.60944 5.62999 5.66712 5.70006 Alpha virt. eigenvalues -- 5.74668 5.79861 5.80994 5.83334 5.84992 Alpha virt. eigenvalues -- 5.86262 5.87301 5.90103 5.90566 5.92702 Alpha virt. eigenvalues -- 5.95418 5.96065 5.97759 5.98625 6.01963 Alpha virt. eigenvalues -- 6.04766 6.07529 6.10650 6.11442 6.12113 Alpha virt. eigenvalues -- 6.16167 6.17597 6.26559 6.31426 6.31836 Alpha virt. eigenvalues -- 6.33966 6.38572 6.39863 6.42310 6.46605 Alpha virt. eigenvalues -- 6.47614 6.51966 6.53243 6.54266 6.57329 Alpha virt. eigenvalues -- 6.58304 6.60818 6.63491 6.65074 6.65891 Alpha virt. eigenvalues -- 6.67490 6.71168 6.72063 6.74500 6.75333 Alpha virt. eigenvalues -- 6.77855 6.80658 6.83052 6.85354 6.88956 Alpha virt. eigenvalues -- 6.92735 6.95027 6.95683 6.96330 7.01268 Alpha virt. eigenvalues -- 7.03353 7.05855 7.08248 7.11550 7.13982 Alpha virt. eigenvalues -- 7.19049 7.21823 7.23013 7.27623 7.30168 Alpha virt. eigenvalues -- 7.33789 7.38057 7.44670 7.48973 7.52019 Alpha virt. eigenvalues -- 7.65465 7.74947 7.82270 7.85089 8.01049 Alpha virt. eigenvalues -- 8.25041 8.38654 8.43261 13.93221 15.29522 Alpha virt. eigenvalues -- 15.72764 15.94080 17.60808 17.77033 18.18381 Alpha virt. eigenvalues -- 18.41511 18.69786 19.76306 Beta occ. eigenvalues -- -19.36107 -19.31395 -19.31221 -19.30363 -10.36953 Beta occ. eigenvalues -- -10.34486 -10.30226 -10.29261 -10.28636 -10.27555 Beta occ. eigenvalues -- -1.27710 -1.23900 -1.02426 -0.97602 -0.87968 Beta occ. eigenvalues -- -0.85443 -0.80775 -0.80050 -0.70355 -0.67033 Beta occ. eigenvalues -- -0.62621 -0.60087 -0.59493 -0.57485 -0.56486 Beta occ. eigenvalues -- -0.53460 -0.52000 -0.50349 -0.49865 -0.49565 Beta occ. eigenvalues -- -0.48316 -0.47744 -0.47081 -0.46234 -0.44918 Beta occ. eigenvalues -- -0.42712 -0.41661 -0.38699 -0.36332 -0.34179 Beta virt. eigenvalues -- -0.02968 0.02818 0.03316 0.03623 0.04342 Beta virt. eigenvalues -- 0.04935 0.05222 0.05683 0.06086 0.07084 Beta virt. eigenvalues -- 0.07168 0.07834 0.08175 0.09033 0.09675 Beta virt. eigenvalues -- 0.10240 0.10870 0.11166 0.11653 0.11986 Beta virt. eigenvalues -- 0.12382 0.12759 0.12931 0.13214 0.13747 Beta virt. eigenvalues -- 0.14345 0.14516 0.14739 0.15014 0.15450 Beta virt. eigenvalues -- 0.16389 0.16521 0.16926 0.17787 0.18288 Beta virt. eigenvalues -- 0.18857 0.19125 0.19614 0.20264 0.20452 Beta virt. eigenvalues -- 0.20628 0.21538 0.21698 0.22241 0.22791 Beta virt. eigenvalues -- 0.23168 0.23776 0.24160 0.24412 0.24899 Beta virt. eigenvalues -- 0.25137 0.25894 0.26501 0.27052 0.27753 Beta virt. eigenvalues -- 0.27807 0.28118 0.28448 0.28685 0.28852 Beta virt. eigenvalues -- 0.29500 0.29816 0.30380 0.31289 0.32097 Beta virt. eigenvalues -- 0.32324 0.33204 0.33256 0.33799 0.34398 Beta virt. eigenvalues -- 0.34700 0.34899 0.35395 0.35881 0.36161 Beta virt. eigenvalues -- 0.36632 0.37288 0.37455 0.37885 0.38255 Beta virt. eigenvalues -- 0.38886 0.39375 0.39934 0.40145 0.40574 Beta virt. eigenvalues -- 0.40807 0.40960 0.41714 0.42026 0.42269 Beta virt. eigenvalues -- 0.42378 0.43134 0.43599 0.44014 0.44042 Beta virt. eigenvalues -- 0.44700 0.45150 0.45668 0.46283 0.46567 Beta virt. eigenvalues -- 0.46895 0.47562 0.47663 0.48375 0.48868 Beta virt. eigenvalues -- 0.49035 0.49233 0.49736 0.50292 0.50950 Beta virt. eigenvalues -- 0.51131 0.52032 0.52298 0.52893 0.53100 Beta virt. eigenvalues -- 0.53989 0.54183 0.54850 0.55578 0.55956 Beta virt. eigenvalues -- 0.56442 0.57079 0.57442 0.57659 0.57941 Beta virt. eigenvalues -- 0.58883 0.59747 0.60109 0.60753 0.61258 Beta virt. eigenvalues -- 0.61451 0.61961 0.62289 0.63628 0.63921 Beta virt. eigenvalues -- 0.64526 0.65866 0.65998 0.66382 0.67458 Beta virt. eigenvalues -- 0.67564 0.68789 0.69378 0.69761 0.70431 Beta virt. eigenvalues -- 0.70886 0.72114 0.72762 0.72808 0.74019 Beta virt. eigenvalues -- 0.74607 0.74924 0.75103 0.76511 0.76861 Beta virt. eigenvalues -- 0.77000 0.78203 0.78794 0.79401 0.80484 Beta virt. eigenvalues -- 0.80705 0.81086 0.81961 0.82086 0.82886 Beta virt. eigenvalues -- 0.83293 0.84379 0.84811 0.85075 0.85843 Beta virt. eigenvalues -- 0.86670 0.87000 0.87578 0.87920 0.88118 Beta virt. eigenvalues -- 0.88565 0.89586 0.90401 0.90531 0.90687 Beta virt. eigenvalues -- 0.91432 0.91981 0.92440 0.92919 0.93223 Beta virt. eigenvalues -- 0.94150 0.94531 0.94849 0.95645 0.96036 Beta virt. eigenvalues -- 0.96985 0.97115 0.98155 0.98664 0.99229 Beta virt. eigenvalues -- 0.99789 1.00056 1.00877 1.01599 1.01909 Beta virt. eigenvalues -- 1.02131 1.03365 1.03665 1.04518 1.04674 Beta virt. eigenvalues -- 1.05695 1.05986 1.06733 1.07100 1.07823 Beta virt. eigenvalues -- 1.08033 1.08505 1.08987 1.09554 1.10957 Beta virt. eigenvalues -- 1.11111 1.12330 1.12691 1.13215 1.13505 Beta virt. eigenvalues -- 1.14340 1.14513 1.14848 1.15984 1.17399 Beta virt. eigenvalues -- 1.17847 1.18139 1.18885 1.19149 1.19898 Beta virt. eigenvalues -- 1.20507 1.21716 1.21960 1.23029 1.23687 Beta virt. eigenvalues -- 1.23965 1.25031 1.25828 1.26141 1.26774 Beta virt. eigenvalues -- 1.27438 1.28297 1.29364 1.29927 1.30560 Beta virt. eigenvalues -- 1.30864 1.32265 1.32687 1.33272 1.33854 Beta virt. eigenvalues -- 1.35490 1.35816 1.36330 1.36952 1.37871 Beta virt. eigenvalues -- 1.38277 1.38650 1.40280 1.40688 1.41433 Beta virt. eigenvalues -- 1.41700 1.43079 1.43355 1.44741 1.44881 Beta virt. eigenvalues -- 1.45730 1.46291 1.47543 1.48192 1.48396 Beta virt. eigenvalues -- 1.49005 1.50132 1.50644 1.51357 1.51930 Beta virt. eigenvalues -- 1.52521 1.53251 1.54057 1.54764 1.55731 Beta virt. eigenvalues -- 1.56765 1.57072 1.57320 1.58094 1.58566 Beta virt. eigenvalues -- 1.58828 1.59436 1.60180 1.60683 1.61366 Beta virt. eigenvalues -- 1.61658 1.62136 1.62523 1.63049 1.63922 Beta virt. eigenvalues -- 1.64383 1.64910 1.65863 1.66295 1.67701 Beta virt. eigenvalues -- 1.68069 1.69092 1.69377 1.70790 1.70976 Beta virt. eigenvalues -- 1.72078 1.72374 1.73484 1.74299 1.74936 Beta virt. eigenvalues -- 1.75492 1.76033 1.76197 1.77385 1.78071 Beta virt. eigenvalues -- 1.78478 1.79139 1.80108 1.80623 1.81107 Beta virt. eigenvalues -- 1.82307 1.83321 1.83860 1.84909 1.85838 Beta virt. eigenvalues -- 1.86230 1.86824 1.87699 1.88583 1.88794 Beta virt. eigenvalues -- 1.89754 1.90394 1.91545 1.91766 1.92979 Beta virt. eigenvalues -- 1.94968 1.95936 1.96705 1.97040 1.98150 Beta virt. eigenvalues -- 1.99238 1.99877 2.00755 2.01995 2.02154 Beta virt. eigenvalues -- 2.03386 2.03696 2.04912 2.05899 2.06825 Beta virt. eigenvalues -- 2.07104 2.07864 2.09155 2.09760 2.10063 Beta virt. eigenvalues -- 2.11165 2.12414 2.13680 2.14295 2.14871 Beta virt. eigenvalues -- 2.15780 2.16338 2.17829 2.19564 2.19763 Beta virt. eigenvalues -- 2.20835 2.21622 2.22908 2.23255 2.23452 Beta virt. eigenvalues -- 2.25517 2.26634 2.27307 2.28033 2.28547 Beta virt. eigenvalues -- 2.30059 2.30284 2.31278 2.32946 2.33688 Beta virt. eigenvalues -- 2.34970 2.35533 2.36494 2.37147 2.38786 Beta virt. eigenvalues -- 2.39026 2.40492 2.41209 2.43673 2.43901 Beta virt. eigenvalues -- 2.44630 2.45139 2.47070 2.47548 2.50287 Beta virt. eigenvalues -- 2.51206 2.51527 2.53757 2.55072 2.57126 Beta virt. eigenvalues -- 2.57729 2.60111 2.60972 2.63177 2.64205 Beta virt. eigenvalues -- 2.64593 2.66142 2.66879 2.69630 2.70357 Beta virt. eigenvalues -- 2.71380 2.72085 2.72452 2.74967 2.75807 Beta virt. eigenvalues -- 2.76655 2.79580 2.80936 2.81717 2.83114 Beta virt. eigenvalues -- 2.87134 2.89174 2.90273 2.93805 2.95260 Beta virt. eigenvalues -- 2.96649 2.98739 2.99749 3.02797 3.05188 Beta virt. eigenvalues -- 3.06549 3.09066 3.10146 3.12742 3.14683 Beta virt. eigenvalues -- 3.15596 3.17042 3.17939 3.21907 3.22021 Beta virt. eigenvalues -- 3.26020 3.26463 3.28185 3.29734 3.31850 Beta virt. eigenvalues -- 3.32387 3.32934 3.32994 3.35084 3.36918 Beta virt. eigenvalues -- 3.37584 3.39635 3.40930 3.42711 3.43215 Beta virt. eigenvalues -- 3.44619 3.45741 3.47443 3.48394 3.49048 Beta virt. eigenvalues -- 3.49991 3.51015 3.52123 3.53480 3.54643 Beta virt. eigenvalues -- 3.56239 3.56970 3.57349 3.58355 3.59151 Beta virt. eigenvalues -- 3.59676 3.60405 3.61616 3.62546 3.62876 Beta virt. eigenvalues -- 3.63921 3.65984 3.67048 3.67821 3.69470 Beta virt. eigenvalues -- 3.69679 3.70169 3.72141 3.72174 3.74224 Beta virt. eigenvalues -- 3.74864 3.75208 3.75983 3.77150 3.78254 Beta virt. eigenvalues -- 3.79185 3.80512 3.81377 3.81905 3.83738 Beta virt. eigenvalues -- 3.85147 3.85643 3.86979 3.89487 3.91031 Beta virt. eigenvalues -- 3.92037 3.93592 3.93956 3.94240 3.95372 Beta virt. eigenvalues -- 3.96392 3.97651 3.98581 4.01181 4.02641 Beta virt. eigenvalues -- 4.03008 4.04168 4.05380 4.06992 4.07847 Beta virt. eigenvalues -- 4.08679 4.09522 4.11589 4.11785 4.12392 Beta virt. eigenvalues -- 4.14235 4.15820 4.15969 4.17746 4.18971 Beta virt. eigenvalues -- 4.19593 4.20232 4.20895 4.23069 4.23907 Beta virt. eigenvalues -- 4.24342 4.27709 4.28319 4.29257 4.31285 Beta virt. eigenvalues -- 4.32259 4.32718 4.34662 4.35841 4.37082 Beta virt. eigenvalues -- 4.38292 4.40201 4.41012 4.43805 4.44283 Beta virt. eigenvalues -- 4.44875 4.47620 4.49055 4.50056 4.50554 Beta virt. eigenvalues -- 4.52973 4.53746 4.55757 4.56182 4.57296 Beta virt. eigenvalues -- 4.59334 4.60665 4.61002 4.62410 4.63055 Beta virt. eigenvalues -- 4.64024 4.64510 4.66569 4.67854 4.68440 Beta virt. eigenvalues -- 4.70506 4.71881 4.74025 4.74267 4.75911 Beta virt. eigenvalues -- 4.76892 4.78504 4.79676 4.81720 4.82975 Beta virt. eigenvalues -- 4.83304 4.84545 4.86743 4.87876 4.89053 Beta virt. eigenvalues -- 4.91302 4.93569 4.95076 4.97124 4.98506 Beta virt. eigenvalues -- 5.00339 5.02009 5.03820 5.04890 5.05679 Beta virt. eigenvalues -- 5.06479 5.07443 5.09217 5.09593 5.10425 Beta virt. eigenvalues -- 5.12795 5.14414 5.15199 5.16729 5.17654 Beta virt. eigenvalues -- 5.18236 5.21046 5.22114 5.23253 5.24285 Beta virt. eigenvalues -- 5.24858 5.26269 5.27335 5.27952 5.30548 Beta virt. eigenvalues -- 5.30932 5.33113 5.33564 5.36304 5.37565 Beta virt. eigenvalues -- 5.39274 5.40656 5.44202 5.45461 5.47710 Beta virt. eigenvalues -- 5.49958 5.51991 5.53192 5.54589 5.57416 Beta virt. eigenvalues -- 5.57573 5.60220 5.60972 5.63046 5.66787 Beta virt. eigenvalues -- 5.70102 5.74740 5.80212 5.81550 5.83403 Beta virt. eigenvalues -- 5.85175 5.86436 5.87599 5.90140 5.90661 Beta virt. eigenvalues -- 5.92757 5.95724 5.96173 5.97862 5.99360 Beta virt. eigenvalues -- 6.02640 6.05663 6.07627 6.11494 6.12006 Beta virt. eigenvalues -- 6.12648 6.16246 6.17738 6.27729 6.32060 Beta virt. eigenvalues -- 6.33821 6.34612 6.40298 6.41217 6.44872 Beta virt. eigenvalues -- 6.46913 6.47933 6.52277 6.54762 6.55625 Beta virt. eigenvalues -- 6.57910 6.58726 6.60944 6.64020 6.65896 Beta virt. eigenvalues -- 6.67393 6.69285 6.71745 6.72958 6.75380 Beta virt. eigenvalues -- 6.75836 6.78807 6.80892 6.83519 6.89767 Beta virt. eigenvalues -- 6.93073 6.93646 6.95536 6.96347 6.97034 Beta virt. eigenvalues -- 7.01903 7.05748 7.07307 7.08790 7.13204 Beta virt. eigenvalues -- 7.14039 7.20521 7.23778 7.25392 7.28631 Beta virt. eigenvalues -- 7.30542 7.35851 7.38819 7.46100 7.49259 Beta virt. eigenvalues -- 7.54906 7.65518 7.74985 7.82512 7.85946 Beta virt. eigenvalues -- 8.02348 8.25049 8.38670 8.44272 13.95926 Beta virt. eigenvalues -- 15.29587 15.72846 15.95357 17.60819 17.77035 Beta virt. eigenvalues -- 18.18412 18.41532 18.69801 19.76336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.516757 0.356639 -0.024025 -0.079502 -0.053022 -0.103283 2 C 0.356639 6.870450 0.293406 0.586491 -0.666945 -0.081289 3 H -0.024025 0.293406 0.405843 -0.018927 0.111656 -0.007398 4 H -0.079502 0.586491 -0.018927 0.568290 -0.224960 0.067174 5 C -0.053022 -0.666945 0.111656 -0.224960 7.692570 -0.970921 6 C -0.103283 -0.081289 -0.007398 0.067174 -0.970921 7.494266 7 H -0.005879 0.034489 0.007537 0.010088 -0.381362 0.581051 8 H -0.004817 0.034389 -0.014514 0.008512 0.029268 0.166779 9 C -0.020428 0.006529 0.008789 0.004975 0.182949 -0.418180 10 H -0.020287 -0.010720 -0.006536 0.003014 0.017225 -0.052894 11 C 0.012091 0.016713 -0.000153 -0.001493 -0.012666 0.006337 12 H 0.001235 0.000385 0.000244 -0.000700 0.014435 -0.023943 13 H -0.000193 0.003268 -0.000217 0.000132 0.000681 -0.011882 14 H 0.002166 0.002534 -0.000305 0.000104 -0.003505 -0.001930 15 C 0.065836 -0.162133 -0.044802 -0.058544 -1.004093 -0.018294 16 H 0.002930 -0.007248 -0.001022 -0.001853 -0.056802 0.005676 17 H 0.004723 0.007718 -0.003897 -0.007935 -0.095457 -0.067465 18 H -0.000903 -0.049941 0.000026 -0.013570 -0.050514 0.010812 19 O 0.005093 0.093227 -0.009503 -0.005506 -0.542983 0.256157 20 O -0.001413 -0.005564 -0.008186 0.012806 -0.127791 0.082986 21 O -0.024525 -0.039764 -0.007583 0.001915 0.017796 -0.006877 22 O 0.008343 0.001506 0.000141 -0.000782 0.000234 -0.024261 23 H 0.001423 -0.002856 0.000335 -0.000828 0.008959 0.001946 7 8 9 10 11 12 1 H -0.005879 -0.004817 -0.020428 -0.020287 0.012091 0.001235 2 C 0.034489 0.034389 0.006529 -0.010720 0.016713 0.000385 3 H 0.007537 -0.014514 0.008789 -0.006536 -0.000153 0.000244 4 H 0.010088 0.008512 0.004975 0.003014 -0.001493 -0.000700 5 C -0.381362 0.029268 0.182949 0.017225 -0.012666 0.014435 6 C 0.581051 0.166779 -0.418180 -0.052894 0.006337 -0.023943 7 H 0.647109 -0.040190 -0.033960 0.001117 -0.032472 -0.012260 8 H -0.040190 0.501947 0.008374 0.041124 -0.079249 -0.004722 9 C -0.033960 0.008374 6.176802 0.333939 -0.578708 -0.019773 10 H 0.001117 0.041124 0.333939 0.702652 -0.256300 -0.009678 11 C -0.032472 -0.079249 -0.578708 -0.256300 6.822905 0.453848 12 H -0.012260 -0.004722 -0.019773 -0.009678 0.453848 0.363228 13 H -0.012691 -0.004054 -0.019619 -0.009424 0.404786 0.003606 14 H 0.005885 -0.008986 -0.090017 -0.062051 0.490570 0.000161 15 C -0.138632 -0.042874 -0.062938 -0.005127 -0.003301 0.000468 16 H -0.000751 -0.012590 -0.001042 -0.001406 0.002391 0.000076 17 H -0.038959 -0.003695 0.003291 0.000238 -0.000122 0.000426 18 H -0.010164 -0.002979 -0.001757 -0.001074 0.000106 0.000125 19 O 0.040976 -0.003839 -0.006042 0.004403 0.000045 -0.001350 20 O 0.012625 -0.000867 -0.012044 -0.042744 -0.008830 -0.000713 21 O -0.001433 0.002709 -0.002392 0.010389 -0.017764 -0.003008 22 O -0.005243 -0.013502 -0.185586 0.043025 0.046362 0.004040 23 H -0.000250 -0.001060 0.003158 0.024000 -0.011783 -0.001438 13 14 15 16 17 18 1 H -0.000193 0.002166 0.065836 0.002930 0.004723 -0.000903 2 C 0.003268 0.002534 -0.162133 -0.007248 0.007718 -0.049941 3 H -0.000217 -0.000305 -0.044802 -0.001022 -0.003897 0.000026 4 H 0.000132 0.000104 -0.058544 -0.001853 -0.007935 -0.013570 5 C 0.000681 -0.003505 -1.004093 -0.056802 -0.095457 -0.050514 6 C -0.011882 -0.001930 -0.018294 0.005676 -0.067465 0.010812 7 H -0.012691 0.005885 -0.138632 -0.000751 -0.038959 -0.010164 8 H -0.004054 -0.008986 -0.042874 -0.012590 -0.003695 -0.002979 9 C -0.019619 -0.090017 -0.062938 -0.001042 0.003291 -0.001757 10 H -0.009424 -0.062051 -0.005127 -0.001406 0.000238 -0.001074 11 C 0.404786 0.490570 -0.003301 0.002391 -0.000122 0.000106 12 H 0.003606 0.000161 0.000468 0.000076 0.000426 0.000125 13 H 0.401087 -0.009882 -0.000622 0.000089 0.000248 -0.000055 14 H -0.009882 0.400396 0.001023 0.000368 -0.000111 0.000019 15 C -0.000622 0.001023 7.539341 0.422486 0.524812 0.440653 16 H 0.000089 0.000368 0.422486 0.372579 -0.004122 0.003309 17 H 0.000248 -0.000111 0.524812 -0.004122 0.431350 -0.011111 18 H -0.000055 0.000019 0.440653 0.003309 -0.011111 0.396045 19 O -0.000506 0.000542 0.029073 -0.002957 0.037986 0.010893 20 O 0.000193 0.001020 0.016233 -0.000566 -0.005818 -0.001004 21 O -0.002940 -0.004257 -0.000999 -0.000869 0.000778 -0.000850 22 O 0.008672 -0.023327 0.002461 0.000195 0.000225 -0.000024 23 H 0.000422 -0.001656 0.000838 0.000192 0.000147 -0.000027 19 20 21 22 23 1 H 0.005093 -0.001413 -0.024525 0.008343 0.001423 2 C 0.093227 -0.005564 -0.039764 0.001506 -0.002856 3 H -0.009503 -0.008186 -0.007583 0.000141 0.000335 4 H -0.005506 0.012806 0.001915 -0.000782 -0.000828 5 C -0.542983 -0.127791 0.017796 0.000234 0.008959 6 C 0.256157 0.082986 -0.006877 -0.024261 0.001946 7 H 0.040976 0.012625 -0.001433 -0.005243 -0.000250 8 H -0.003839 -0.000867 0.002709 -0.013502 -0.001060 9 C -0.006042 -0.012044 -0.002392 -0.185586 0.003158 10 H 0.004403 -0.042744 0.010389 0.043025 0.024000 11 C 0.000045 -0.008830 -0.017764 0.046362 -0.011783 12 H -0.001350 -0.000713 -0.003008 0.004040 -0.001438 13 H -0.000506 0.000193 -0.002940 0.008672 0.000422 14 H 0.000542 0.001020 -0.004257 -0.023327 -0.001656 15 C 0.029073 0.016233 -0.000999 0.002461 0.000838 16 H -0.002957 -0.000566 -0.000869 0.000195 0.000192 17 H 0.037986 -0.005818 0.000778 0.000225 0.000147 18 H 0.010893 -0.001004 -0.000850 -0.000024 -0.000027 19 O 8.783377 -0.331350 -0.002301 0.000182 0.000183 20 O -0.331350 8.827076 0.000111 0.003054 -0.000769 21 O -0.002301 0.000111 8.769054 -0.191177 0.013706 22 O 0.000182 0.003054 -0.191177 8.471989 0.203694 23 H 0.000183 -0.000769 0.013706 0.203694 0.578047 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002705 -0.008501 0.000078 0.001802 -0.005668 0.014684 2 C -0.008501 -0.031814 0.012598 0.000824 0.010802 0.044288 3 H 0.000078 0.012598 -0.002921 -0.001435 0.003949 -0.011394 4 H 0.001802 0.000824 -0.001435 0.000710 -0.003665 -0.000815 5 C -0.005668 0.010802 0.003949 -0.003665 -0.083648 0.091659 6 C 0.014684 0.044288 -0.011394 -0.000815 0.091659 -0.090061 7 H -0.000646 0.004080 0.000436 -0.000152 0.020746 -0.027931 8 H 0.000715 -0.007299 0.000278 0.000325 -0.028612 0.047483 9 C -0.004348 -0.004496 0.003380 -0.000310 0.023741 -0.034431 10 H -0.003619 -0.002550 0.001383 -0.000468 0.005311 -0.016966 11 C 0.000169 -0.000391 -0.000217 0.000185 -0.005724 0.005801 12 H 0.000009 -0.000158 0.000010 0.000020 -0.001891 0.002461 13 H -0.000017 -0.000190 0.000001 -0.000008 -0.001070 0.001633 14 H 0.000344 0.000345 -0.000094 0.000030 0.001180 0.000355 15 C 0.003995 -0.002753 -0.005429 0.001399 -0.049179 0.010715 16 H 0.000531 0.003068 -0.000567 -0.000688 0.008682 -0.008796 17 H -0.000371 -0.001566 0.000441 0.000056 0.005246 0.004003 18 H 0.000979 0.000064 -0.001882 0.001258 -0.025100 0.004146 19 O 0.002866 -0.013771 -0.000858 0.001024 -0.006376 -0.039406 20 O -0.008740 -0.007738 0.001924 -0.001462 0.040002 0.004750 21 O -0.001559 -0.001714 0.000967 -0.000186 0.001300 0.000632 22 O 0.000310 0.000316 -0.000174 0.000028 0.000038 -0.000368 23 H -0.000276 0.000017 0.000109 -0.000026 -0.000069 -0.000192 7 8 9 10 11 12 1 H -0.000646 0.000715 -0.004348 -0.003619 0.000169 0.000009 2 C 0.004080 -0.007299 -0.004496 -0.002550 -0.000391 -0.000158 3 H 0.000436 0.000278 0.003380 0.001383 -0.000217 0.000010 4 H -0.000152 0.000325 -0.000310 -0.000468 0.000185 0.000020 5 C 0.020746 -0.028612 0.023741 0.005311 -0.005724 -0.001891 6 C -0.027931 0.047483 -0.034431 -0.016966 0.005801 0.002461 7 H 0.011330 0.000103 0.002995 0.002668 0.000797 -0.000058 8 H 0.000103 -0.011339 -0.005015 -0.004338 0.000316 -0.000115 9 C 0.002995 -0.005015 0.021881 0.010014 -0.002573 0.000090 10 H 0.002668 -0.004338 0.010014 0.011400 -0.000249 -0.000832 11 C 0.000797 0.000316 -0.002573 -0.000249 0.002569 -0.000486 12 H -0.000058 -0.000115 0.000090 -0.000832 -0.000486 0.000266 13 H 0.000196 -0.000736 0.000337 -0.000153 -0.000487 -0.000101 14 H -0.001145 0.001367 -0.002584 -0.001799 0.000668 0.000504 15 C -0.012245 0.007090 -0.009162 -0.002109 0.000908 0.000134 16 H -0.000895 0.000956 0.000835 -0.000035 0.000092 0.000061 17 H 0.001773 -0.002253 0.000867 0.000194 -0.000193 -0.000041 18 H -0.001189 0.001516 -0.001327 -0.000193 0.000098 -0.000015 19 O 0.009033 -0.001531 0.006836 0.007931 0.000680 -0.000118 20 O -0.007803 0.002624 -0.005573 -0.013118 -0.000091 0.000700 21 O 0.000382 -0.002246 0.001427 0.000567 -0.000189 -0.000102 22 O -0.000088 0.000322 -0.000678 0.000234 0.000040 0.000017 23 H 0.000116 -0.000157 0.000323 0.000397 -0.000169 -0.000020 13 14 15 16 17 18 1 H -0.000017 0.000344 0.003995 0.000531 -0.000371 0.000979 2 C -0.000190 0.000345 -0.002753 0.003068 -0.001566 0.000064 3 H 0.000001 -0.000094 -0.005429 -0.000567 0.000441 -0.001882 4 H -0.000008 0.000030 0.001399 -0.000688 0.000056 0.001258 5 C -0.001070 0.001180 -0.049179 0.008682 0.005246 -0.025100 6 C 0.001633 0.000355 0.010715 -0.008796 0.004003 0.004146 7 H 0.000196 -0.001145 -0.012245 -0.000895 0.001773 -0.001189 8 H -0.000736 0.001367 0.007090 0.000956 -0.002253 0.001516 9 C 0.000337 -0.002584 -0.009162 0.000835 0.000867 -0.001327 10 H -0.000153 -0.001799 -0.002109 -0.000035 0.000194 -0.000193 11 C -0.000487 0.000668 0.000908 0.000092 -0.000193 0.000098 12 H -0.000101 0.000504 0.000134 0.000061 -0.000041 -0.000015 13 H -0.000236 0.000495 0.000080 0.000043 0.000022 -0.000019 14 H 0.000495 -0.000126 0.000105 -0.000024 0.000022 0.000014 15 C 0.000080 0.000105 0.049679 -0.004685 -0.007036 0.015022 16 H 0.000043 -0.000024 -0.004685 -0.002305 0.004037 -0.000991 17 H 0.000022 0.000022 -0.007036 0.004037 0.000739 -0.005109 18 H -0.000019 0.000014 0.015022 -0.000991 -0.005109 0.009022 19 O 0.000052 -0.000642 0.012938 0.000694 -0.001215 0.006915 20 O 0.000081 0.000666 0.000262 -0.000005 -0.000115 -0.000510 21 O 0.000014 0.000295 -0.000468 0.000092 0.000082 -0.000120 22 O 0.000000 -0.000060 0.000025 -0.000008 -0.000001 0.000002 23 H -0.000015 -0.000077 -0.000068 0.000014 -0.000010 -0.000011 19 20 21 22 23 1 H 0.002866 -0.008740 -0.001559 0.000310 -0.000276 2 C -0.013771 -0.007738 -0.001714 0.000316 0.000017 3 H -0.000858 0.001924 0.000967 -0.000174 0.000109 4 H 0.001024 -0.001462 -0.000186 0.000028 -0.000026 5 C -0.006376 0.040002 0.001300 0.000038 -0.000069 6 C -0.039406 0.004750 0.000632 -0.000368 -0.000192 7 H 0.009033 -0.007803 0.000382 -0.000088 0.000116 8 H -0.001531 0.002624 -0.002246 0.000322 -0.000157 9 C 0.006836 -0.005573 0.001427 -0.000678 0.000323 10 H 0.007931 -0.013118 0.000567 0.000234 0.000397 11 C 0.000680 -0.000091 -0.000189 0.000040 -0.000169 12 H -0.000118 0.000700 -0.000102 0.000017 -0.000020 13 H 0.000052 0.000081 0.000014 0.000000 -0.000015 14 H -0.000642 0.000666 0.000295 -0.000060 -0.000077 15 C 0.012938 0.000262 -0.000468 0.000025 -0.000068 16 H 0.000694 -0.000005 0.000092 -0.000008 0.000014 17 H -0.001215 -0.000115 0.000082 -0.000001 -0.000010 18 H 0.006915 -0.000510 -0.000120 0.000002 -0.000011 19 O 0.494873 -0.178793 0.000298 -0.000071 0.000072 20 O -0.178793 0.868532 -0.000231 -0.000040 -0.000034 21 O 0.000298 -0.000231 0.000767 0.000451 -0.000022 22 O -0.000071 -0.000040 0.000451 -0.000277 0.000052 23 H 0.000072 -0.000034 -0.000022 0.000052 0.000027 Mulliken charges and spin densities: 1 2 1 H 0.361039 -0.004561 2 C -1.281283 -0.006540 3 H 0.319091 0.000583 4 H 0.151099 -0.001554 5 C 2.115248 0.001655 6 C -0.884568 0.002249 7 H 0.373370 0.002501 8 H 0.444836 -0.000549 9 C 0.723681 0.002230 10 H 0.297114 -0.006329 11 C -1.253314 0.001556 12 H 0.235309 0.000333 13 H 0.248899 -0.000079 14 H 0.301238 -0.000161 15 C -1.500865 0.009218 16 H 0.280938 0.000104 17 H 0.226752 -0.000428 18 H 0.281986 0.002570 19 O -0.355799 0.301431 20 O -0.408445 0.695286 21 O -0.509720 0.000436 22 O -0.350224 0.000068 23 H 0.183616 -0.000020 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.450054 -0.012072 5 C 2.115248 0.001655 6 C -0.066362 0.004201 9 C 1.020795 -0.004099 11 C -0.467868 0.001649 15 C -0.711189 0.011464 19 O -0.355799 0.301431 20 O -0.408445 0.695286 21 O -0.509720 0.000436 22 O -0.166607 0.000048 APT charges: 1 1 H 0.014644 2 C -0.034364 3 H 0.028715 4 H -0.005881 5 C 0.435756 6 C -0.017163 7 H -0.008384 8 H 0.010714 9 C 0.417468 10 H -0.019721 11 C -0.009471 12 H 0.000610 13 H -0.007078 14 H 0.009146 15 C -0.008792 16 H 0.011286 17 H 0.005173 18 H -0.001138 19 O -0.288811 20 O -0.151552 21 O -0.323143 22 O -0.293181 23 H 0.235169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.003114 5 C 0.435756 6 C -0.014833 9 C 0.397747 11 C -0.006794 15 C 0.006529 19 O -0.288811 20 O -0.151552 21 O -0.323143 22 O -0.058012 Electronic spatial extent (au): = 1678.5190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9228 Y= -0.4224 Z= -1.5227 Tot= 1.8299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1947 YY= -56.7648 ZZ= -64.3889 XY= 2.0135 XZ= 7.6008 YZ= -3.6018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7452 YY= 5.6846 ZZ= -1.9394 XY= 2.0135 XZ= 7.6008 YZ= -3.6018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.9542 YYY= -12.2853 ZZZ= -2.2500 XYY= 7.6762 XXY= -3.4255 XXZ= 2.9136 XZZ= 8.2972 YZZ= -4.9313 YYZ= 7.9229 XYZ= -3.8296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1334.4462 YYYY= -428.4322 ZZZZ= -390.5121 XXXY= 0.5420 XXXZ= 12.0026 YYYX= -45.3567 YYYZ= -6.4271 ZZZX= 2.6912 ZZZY= -1.6553 XXYY= -274.0001 XXZZ= -284.5520 YYZZ= -133.9910 XXYZ= -19.1221 YYXZ= 8.6857 ZZXY= -6.5114 N-N= 6.050914184794D+02 E-N=-2.468079075963D+03 KE= 5.340868308968D+02 Exact polarizability: 101.505 -0.810 90.386 5.798 -2.482 91.404 Approx polarizability: 99.868 -4.156 96.157 5.748 -2.713 105.240 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00014 -0.64592 -0.23048 -0.21545 2 C(13) 0.00130 1.46294 0.52201 0.48798 3 H(1) -0.00048 -2.15938 -0.77052 -0.72029 4 H(1) -0.00014 -0.61540 -0.21959 -0.20528 5 C(13) -0.00917 -10.30806 -3.67817 -3.43840 6 C(13) 0.00959 10.77950 3.84639 3.59565 7 H(1) -0.00018 -0.82435 -0.29415 -0.27497 8 H(1) 0.00052 2.31137 0.82475 0.77099 9 C(13) 0.00166 1.87044 0.66742 0.62391 10 H(1) 0.00071 3.18732 1.13731 1.06318 11 C(13) 0.00086 0.96836 0.34554 0.32301 12 H(1) -0.00002 -0.09269 -0.03308 -0.03092 13 H(1) -0.00001 -0.05856 -0.02089 -0.01953 14 H(1) -0.00001 -0.04660 -0.01663 -0.01554 15 C(13) -0.00033 -0.37371 -0.13335 -0.12466 16 H(1) -0.00030 -1.34418 -0.47964 -0.44837 17 H(1) -0.00011 -0.48630 -0.17352 -0.16221 18 H(1) -0.00004 -0.16540 -0.05902 -0.05517 19 O(17) 0.04108 -24.90353 -8.88620 -8.30692 20 O(17) 0.04005 -24.27862 -8.66321 -8.09847 21 O(17) 0.00026 -0.15952 -0.05692 -0.05321 22 O(17) -0.00010 0.06076 0.02168 0.02027 23 H(1) 0.00000 -0.01349 -0.00481 -0.00450 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003707 0.006169 -0.002462 2 Atom -0.010095 0.012149 -0.002053 3 Atom -0.002728 0.000724 0.002005 4 Atom -0.004928 0.006387 -0.001459 5 Atom -0.004685 -0.005951 0.010636 6 Atom 0.010700 -0.012165 0.001465 7 Atom -0.002710 -0.000285 0.002995 8 Atom -0.001438 -0.003369 0.004807 9 Atom 0.004629 -0.006051 0.001423 10 Atom 0.013743 -0.009638 -0.004105 11 Atom 0.002299 -0.000731 -0.001569 12 Atom 0.001705 -0.000199 -0.001506 13 Atom 0.000909 -0.000869 -0.000040 14 Atom 0.002150 -0.001138 -0.001012 15 Atom -0.005187 -0.004945 0.010133 16 Atom -0.002340 -0.002107 0.004447 17 Atom -0.002890 -0.003468 0.006358 18 Atom 0.000066 -0.004174 0.004108 19 Atom 0.093324 0.687970 -0.781294 20 Atom 0.220296 1.197812 -1.418108 21 Atom 0.001212 -0.002859 0.001648 22 Atom 0.002021 -0.000943 -0.001079 23 Atom 0.001670 -0.000430 -0.001240 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007597 -0.003588 0.008072 2 Atom -0.007834 -0.000914 0.005391 3 Atom -0.001609 -0.001684 0.004127 4 Atom 0.002194 0.001451 0.006798 5 Atom -0.000280 -0.004957 0.006086 6 Atom 0.007988 -0.017397 -0.005100 7 Atom 0.004016 -0.005761 -0.006453 8 Atom 0.000272 -0.003119 0.000197 9 Atom 0.001334 -0.008355 -0.001885 10 Atom -0.001260 -0.008113 0.000123 11 Atom 0.002589 -0.001798 -0.000576 12 Atom 0.002734 -0.001479 -0.001014 13 Atom 0.000993 -0.001543 -0.000724 14 Atom 0.000819 -0.000893 -0.000251 15 Atom 0.000546 0.003562 -0.000206 16 Atom 0.000255 0.001134 0.001200 17 Atom -0.001011 0.004050 -0.003178 18 Atom 0.001962 0.006509 0.002461 19 Atom 1.204484 -0.236990 -0.229166 20 Atom 2.132680 -0.391050 -0.458646 21 Atom -0.002382 -0.004217 0.001793 22 Atom -0.001090 -0.001189 0.000434 23 Atom -0.001849 -0.000846 0.000469 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 -4.351 -1.553 -1.451 0.6859 0.5977 -0.4151 1 H(1) Bbb -0.0066 -3.541 -1.263 -1.181 0.5996 -0.1409 0.7878 Bcc 0.0148 7.892 2.816 2.633 -0.4124 0.7893 0.4550 Baa -0.0126 -1.696 -0.605 -0.566 0.9454 0.3161 -0.0793 2 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 0.1625 -0.2463 0.9555 Bcc 0.0162 2.179 0.777 0.727 -0.2824 0.9162 0.2842 Baa -0.0034 -1.795 -0.641 -0.599 0.9447 0.3247 0.0466 3 H(1) Bbb -0.0028 -1.486 -0.530 -0.496 -0.2083 0.7036 -0.6794 Bcc 0.0061 3.281 1.171 1.094 -0.2534 0.6321 0.7323 Baa -0.0055 -2.953 -1.054 -0.985 -0.6772 -0.2665 0.6858 4 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 0.7170 -0.4482 0.5338 Bcc 0.0108 5.737 2.047 1.914 0.1651 0.8533 0.4946 Baa -0.0085 -1.145 -0.409 -0.382 -0.4178 0.8292 -0.3713 5 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 0.8731 0.4795 0.0883 Bcc 0.0139 1.862 0.664 0.621 -0.2512 0.2873 0.9243 Baa -0.0147 -1.974 -0.704 -0.658 -0.3489 0.9336 -0.0809 6 C(13) Bbb -0.0117 -1.568 -0.560 -0.523 0.5298 0.2678 0.8047 Bcc 0.0264 3.542 1.264 1.181 0.7730 0.2379 -0.5881 Baa -0.0063 -3.354 -1.197 -1.119 0.8515 -0.0061 0.5243 7 H(1) Bbb -0.0052 -2.772 -0.989 -0.925 -0.2802 0.8400 0.4647 Bcc 0.0115 6.126 2.186 2.043 -0.4432 -0.5426 0.7135 Baa -0.0035 -1.871 -0.668 -0.624 -0.3547 0.9220 -0.1549 8 H(1) Bbb -0.0026 -1.383 -0.493 -0.461 0.8533 0.3870 0.3494 Bcc 0.0061 3.254 1.161 1.085 -0.3821 0.0082 0.9241 Baa -0.0066 -0.891 -0.318 -0.297 0.2092 0.8817 0.4230 9 C(13) Bbb -0.0052 -0.694 -0.248 -0.232 0.6127 -0.4553 0.6460 Bcc 0.0118 1.585 0.566 0.529 0.7621 0.1240 -0.6354 Baa -0.0097 -5.197 -1.854 -1.733 0.0908 0.9899 0.1091 10 H(1) Bbb -0.0072 -3.839 -1.370 -1.281 0.3510 -0.1343 0.9267 Bcc 0.0169 9.036 3.224 3.014 0.9320 -0.0459 -0.3596 Baa -0.0026 -0.343 -0.123 -0.115 0.5313 -0.5490 0.6452 11 C(13) Bbb -0.0018 -0.242 -0.086 -0.081 -0.1325 0.6984 0.7034 Bcc 0.0044 0.585 0.209 0.195 0.8367 0.4592 -0.2983 Baa -0.0022 -1.148 -0.410 -0.383 -0.6262 0.7141 -0.3128 12 H(1) Bbb -0.0021 -1.098 -0.392 -0.366 0.0412 0.4310 0.9014 Bcc 0.0042 2.246 0.802 0.749 0.7786 0.5516 -0.2993 Baa -0.0013 -0.703 -0.251 -0.235 -0.3069 0.9381 0.1609 13 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 0.5782 0.0495 0.8144 Bcc 0.0025 1.332 0.475 0.444 0.7560 0.3429 -0.5575 Baa -0.0013 -0.718 -0.256 -0.240 -0.1231 0.9230 0.3647 14 H(1) Bbb -0.0012 -0.659 -0.235 -0.220 0.3124 -0.3127 0.8970 Bcc 0.0026 1.378 0.492 0.460 0.9419 0.2244 -0.2498 Baa -0.0062 -0.837 -0.298 -0.279 0.8905 -0.4092 -0.1990 15 C(13) Bbb -0.0047 -0.629 -0.224 -0.210 0.4006 0.9124 -0.0836 Bcc 0.0109 1.465 0.523 0.489 0.2157 -0.0053 0.9764 Baa -0.0025 -1.355 -0.484 -0.452 0.9604 -0.2550 -0.1121 16 H(1) Bbb -0.0023 -1.231 -0.439 -0.411 0.2284 0.9512 -0.2073 Bcc 0.0048 2.586 0.923 0.863 0.1595 0.1735 0.9718 Baa -0.0046 -2.433 -0.868 -0.812 -0.6395 0.6414 0.4239 17 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 0.6913 0.7210 -0.0480 Bcc 0.0088 4.688 1.673 1.564 0.3364 -0.2624 0.9044 Baa -0.0050 -2.642 -0.943 -0.881 -0.4885 0.8648 0.1160 18 H(1) Bbb -0.0047 -2.490 -0.889 -0.831 0.6522 0.4502 -0.6100 Bcc 0.0096 5.133 1.831 1.712 0.5797 0.2223 0.7839 Baa -0.8840 63.965 22.824 21.336 0.6756 -0.4304 0.5986 19 O(17) Bbb -0.7907 57.216 20.416 19.085 -0.4096 0.4561 0.7901 Bcc 1.6747 -121.181 -43.240 -40.422 0.6131 0.7790 -0.1318 Baa -1.5124 109.436 39.050 36.504 0.4715 -0.2268 0.8522 20 O(17) Bbb -1.4671 106.161 37.881 35.412 0.6292 -0.5905 -0.5053 Bcc 2.9795 -215.597 -76.931 -71.916 0.6179 0.7745 -0.1357 Baa -0.0040 0.287 0.102 0.096 0.4572 0.8873 0.0601 21 O(17) Bbb -0.0026 0.189 0.067 0.063 0.5865 -0.3516 0.7296 Bcc 0.0066 -0.476 -0.170 -0.159 -0.6685 0.2984 0.6812 Baa -0.0015 0.109 0.039 0.036 0.2282 -0.2798 0.9326 22 O(17) Bbb -0.0013 0.094 0.033 0.031 0.3661 0.9122 0.1841 Bcc 0.0028 -0.202 -0.072 -0.067 0.9022 -0.2994 -0.3106 Baa -0.0015 -0.808 -0.288 -0.269 0.5382 0.7679 0.3474 23 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 0.0019 -0.4133 0.9106 Bcc 0.0030 1.584 0.565 0.528 0.8428 -0.4894 -0.2239 --------------------------------------------------------------------------------- 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 --- -8.5586 -1.1839 0.0009 0.0013 0.0014 7.1464 Low frequencies --- 31.5081 83.0082 98.5426 Diagonal vibrational polarizability: 33.8952501 81.7763815 29.4068923 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 -- 31.1501 83.0006 98.5111 Red. masses -- 4.5277 3.7135 4.3863 Frc consts -- 0.0026 0.0151 0.0251 IR Inten -- 2.1749 1.1146 6.8888 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.08 0.20 -0.04 -0.02 -0.02 0.14 0.05 0.00 2 6 0.06 0.00 0.13 -0.13 0.00 0.06 0.09 0.01 0.03 3 1 0.15 -0.04 0.18 -0.29 -0.08 0.03 0.03 -0.02 0.02 4 1 0.07 -0.03 0.08 -0.14 0.09 0.22 0.12 -0.01 0.12 5 6 0.01 -0.02 0.03 -0.03 0.00 -0.01 0.03 -0.01 -0.02 6 6 0.00 0.03 0.10 0.02 -0.14 -0.12 0.00 0.00 -0.13 7 1 -0.01 0.01 0.21 0.08 -0.11 -0.31 -0.02 0.00 -0.21 8 1 -0.01 0.13 0.08 0.06 -0.34 -0.08 0.00 -0.09 -0.11 9 6 0.01 -0.06 0.05 -0.03 -0.09 -0.01 -0.03 0.03 -0.07 10 1 0.04 -0.20 0.02 -0.11 -0.16 -0.03 -0.10 -0.10 -0.11 11 6 0.00 -0.03 0.20 -0.10 -0.02 0.16 -0.08 0.08 0.15 12 1 0.00 -0.11 0.33 -0.23 -0.09 0.17 -0.16 0.00 0.23 13 1 -0.03 0.12 0.23 -0.01 0.05 0.19 0.01 0.23 0.20 14 1 0.01 -0.08 0.14 -0.13 0.03 0.25 -0.11 0.06 0.21 15 6 0.07 -0.13 -0.07 -0.06 0.04 0.03 -0.05 -0.09 0.05 16 1 0.15 -0.20 -0.02 -0.13 0.00 0.02 -0.10 -0.11 0.05 17 1 0.06 -0.14 -0.17 -0.01 0.05 0.01 -0.10 -0.10 0.03 18 1 0.06 -0.12 -0.10 -0.07 0.10 0.08 0.00 -0.12 0.14 19 8 -0.14 -0.01 -0.03 0.10 0.16 -0.03 0.13 0.06 -0.01 20 8 -0.06 0.25 0.00 -0.07 -0.05 0.01 0.10 -0.01 -0.02 21 8 0.01 0.03 -0.13 0.09 -0.03 -0.02 0.07 0.11 -0.14 22 8 0.04 -0.07 -0.22 0.18 0.11 -0.06 -0.23 -0.15 0.14 23 1 0.06 -0.16 -0.34 0.30 0.03 -0.08 -0.45 -0.23 -0.17 4 5 6 A A A Frequencies -- 118.9581 200.1939 224.2369 Red. masses -- 7.6215 2.9780 1.0247 Frc consts -- 0.0635 0.0703 0.0304 IR Inten -- 2.4713 6.8430 0.5334 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.15 -0.15 -0.05 -0.05 -0.03 0.10 0.00 -0.08 2 6 -0.14 -0.08 -0.18 -0.10 -0.03 0.01 0.01 0.00 0.01 3 1 -0.08 -0.01 -0.19 -0.17 -0.04 -0.01 -0.12 -0.03 -0.03 4 1 -0.16 -0.08 -0.28 -0.10 0.01 0.07 0.03 0.02 0.14 5 6 -0.08 -0.05 -0.04 -0.03 -0.01 0.04 0.00 0.00 0.00 6 6 -0.04 -0.08 0.01 0.02 -0.07 0.06 0.00 0.00 -0.01 7 1 -0.03 -0.08 -0.01 0.04 -0.06 0.06 0.00 0.00 -0.02 8 1 -0.02 -0.10 0.02 -0.03 -0.06 0.05 0.01 -0.02 0.00 9 6 -0.05 -0.07 0.05 0.08 -0.03 -0.03 0.00 0.00 0.00 10 1 -0.08 -0.10 0.03 0.19 -0.08 -0.03 0.00 0.00 0.00 11 6 -0.12 -0.01 0.12 -0.06 0.09 -0.12 0.01 -0.01 0.00 12 1 -0.19 -0.06 0.14 0.00 -0.03 0.13 -0.01 0.01 -0.05 13 1 -0.10 0.05 0.14 -0.39 0.27 -0.12 0.05 -0.05 0.00 14 1 -0.12 0.03 0.15 0.09 0.12 -0.43 -0.01 0.00 0.04 15 6 -0.09 0.10 0.01 0.04 0.10 -0.01 -0.01 0.00 0.01 16 1 -0.16 0.14 -0.02 0.06 0.13 -0.02 0.21 0.50 -0.14 17 1 0.00 0.13 0.08 0.12 0.12 0.04 -0.36 -0.01 0.45 18 1 -0.12 0.16 0.01 -0.02 0.15 -0.08 0.12 -0.45 -0.27 19 8 -0.06 -0.19 0.02 -0.09 -0.05 0.02 -0.01 0.00 -0.01 20 8 0.43 0.29 -0.13 -0.07 0.02 0.04 -0.01 0.02 0.00 21 8 0.03 -0.04 0.06 0.20 0.05 -0.09 0.00 0.00 0.00 22 8 0.06 0.06 0.08 0.02 -0.06 0.11 0.00 0.00 0.00 23 1 0.10 0.07 0.12 -0.02 -0.31 -0.31 0.02 -0.05 -0.05 7 8 9 A A A Frequencies -- 233.5102 244.0388 254.8056 Red. masses -- 1.1456 2.2253 1.3387 Frc consts -- 0.0368 0.0781 0.0512 IR Inten -- 37.2287 0.3782 51.7548 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.01 -0.01 0.09 0.04 0.03 0.02 -0.02 2 6 0.02 0.01 -0.02 0.13 0.04 -0.09 0.00 0.01 0.01 3 1 0.09 0.05 -0.01 0.40 0.19 -0.04 -0.05 -0.01 0.00 4 1 0.03 -0.03 -0.08 0.16 -0.13 -0.33 0.01 0.03 0.05 5 6 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.00 0.01 -0.01 6 6 -0.01 0.00 -0.01 -0.01 0.02 -0.05 -0.01 0.03 0.01 7 1 0.00 0.01 0.00 0.05 0.03 -0.01 -0.01 0.02 0.04 8 1 -0.03 0.01 -0.01 -0.06 0.03 -0.06 0.01 0.06 0.00 9 6 0.00 -0.01 -0.01 0.00 -0.06 -0.06 -0.03 0.00 0.03 10 1 0.00 -0.01 -0.01 -0.03 -0.08 -0.07 -0.03 0.02 0.03 11 6 0.03 -0.03 -0.01 0.04 -0.09 0.01 0.01 -0.04 0.00 12 1 -0.14 0.12 -0.38 0.19 -0.18 0.27 0.21 -0.11 0.27 13 1 0.35 -0.32 -0.04 -0.13 0.13 0.04 -0.24 0.16 0.01 14 1 -0.11 0.11 0.36 0.10 -0.25 -0.21 0.11 -0.19 -0.30 15 6 -0.03 0.01 0.03 -0.13 0.00 0.10 0.00 -0.04 -0.02 16 1 -0.09 -0.05 0.04 -0.23 0.03 0.06 0.01 -0.06 -0.01 17 1 0.01 0.01 -0.01 -0.20 -0.01 0.15 -0.03 -0.04 -0.06 18 1 -0.04 0.07 0.09 -0.06 -0.06 0.21 0.01 -0.05 -0.01 19 8 -0.03 -0.02 0.01 -0.04 0.00 0.00 0.04 0.03 -0.01 20 8 -0.02 0.02 0.02 -0.08 0.06 0.03 0.04 -0.03 -0.03 21 8 0.03 0.01 -0.02 0.07 -0.05 -0.03 -0.06 -0.01 0.04 22 8 0.01 0.02 0.04 0.04 0.04 0.06 -0.01 0.07 0.04 23 1 0.15 -0.38 -0.47 0.01 0.13 0.18 0.24 -0.46 -0.57 10 11 12 A A A Frequencies -- 278.2041 314.4557 334.9385 Red. masses -- 1.7709 2.2432 2.3462 Frc consts -- 0.0808 0.1307 0.1551 IR Inten -- 3.1240 0.4192 2.3606 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.02 0.24 -0.34 0.10 0.41 -0.36 -0.18 0.19 2 6 0.07 -0.01 -0.03 -0.04 0.02 0.12 -0.12 -0.11 -0.01 3 1 0.50 0.12 0.10 0.36 0.00 0.30 0.13 -0.10 0.09 4 1 0.03 -0.14 -0.45 -0.11 -0.02 -0.23 -0.23 -0.06 -0.32 5 6 0.03 -0.01 0.00 -0.02 0.00 0.02 0.02 -0.08 0.00 6 6 0.02 -0.05 -0.01 -0.04 0.01 -0.01 0.03 -0.07 -0.07 7 1 0.02 -0.04 -0.12 -0.03 0.01 0.08 -0.04 -0.07 -0.30 8 1 0.07 -0.15 0.02 -0.11 0.09 -0.03 0.08 -0.28 -0.03 9 6 -0.02 -0.01 0.05 -0.04 -0.05 -0.09 0.03 0.12 0.00 10 1 -0.02 0.02 0.05 -0.04 -0.11 -0.10 0.00 0.14 0.00 11 6 -0.14 0.07 -0.03 0.00 -0.09 0.01 0.17 0.03 0.04 12 1 -0.23 0.03 -0.05 0.01 -0.08 0.00 0.34 0.05 0.14 13 1 -0.23 0.05 -0.05 0.08 -0.07 0.02 0.18 0.09 0.05 14 1 -0.08 0.22 -0.07 -0.04 -0.14 0.06 0.14 -0.18 -0.02 15 6 0.05 0.05 0.00 0.09 0.05 -0.09 -0.01 0.00 0.05 16 1 0.09 0.16 -0.03 0.27 0.15 -0.08 -0.06 0.07 0.01 17 1 0.03 0.06 0.11 0.09 0.05 -0.02 -0.01 0.01 0.15 18 1 0.05 -0.01 -0.08 0.04 -0.01 -0.29 0.01 -0.02 0.06 19 8 0.06 0.04 0.00 0.00 -0.01 0.05 0.01 -0.04 -0.02 20 8 -0.01 0.02 0.03 0.06 -0.06 0.01 -0.05 0.04 0.04 21 8 -0.05 -0.03 0.06 0.01 -0.01 -0.10 -0.03 0.10 0.01 22 8 0.01 -0.07 -0.05 -0.05 0.13 0.06 -0.04 0.02 -0.03 23 1 0.07 -0.16 -0.14 -0.05 0.13 0.06 -0.04 -0.03 -0.12 13 14 15 A A A Frequencies -- 343.7956 363.8267 399.2754 Red. masses -- 2.6768 2.9176 2.2821 Frc consts -- 0.1864 0.2275 0.2144 IR Inten -- 5.1602 2.8063 1.4943 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 -0.06 -0.27 0.09 0.37 0.25 -0.03 -0.02 0.15 2 6 0.12 -0.05 -0.02 0.09 0.10 0.18 0.02 -0.11 0.08 3 1 -0.23 -0.09 -0.15 0.17 -0.08 0.30 0.05 -0.25 0.16 4 1 0.20 -0.01 0.33 0.15 0.05 0.30 -0.01 -0.05 0.11 5 6 0.08 -0.05 0.02 -0.03 0.04 -0.04 0.06 -0.11 -0.06 6 6 0.01 -0.05 -0.09 0.02 -0.03 -0.09 0.00 0.04 0.08 7 1 0.00 -0.04 -0.23 0.07 0.00 -0.36 -0.11 -0.02 0.46 8 1 0.00 -0.20 -0.06 0.06 -0.31 -0.03 -0.01 0.44 0.01 9 6 -0.06 -0.02 -0.05 0.01 0.05 0.01 0.01 -0.02 0.01 10 1 -0.11 -0.01 -0.06 -0.03 0.10 0.01 0.04 -0.04 0.01 11 6 -0.03 -0.05 0.01 0.04 0.03 0.02 -0.02 0.00 -0.01 12 1 -0.02 -0.08 0.08 0.08 0.02 0.08 -0.06 0.00 -0.04 13 1 -0.03 0.04 0.03 0.02 0.09 0.03 -0.02 -0.03 -0.01 14 1 -0.04 -0.10 0.00 0.04 -0.02 -0.02 -0.02 0.05 0.01 15 6 0.13 0.12 0.01 -0.07 0.12 0.01 -0.03 0.09 0.10 16 1 0.08 0.10 0.01 -0.19 0.14 -0.03 -0.28 0.20 -0.01 17 1 0.36 0.16 0.03 0.02 0.14 0.08 0.11 0.14 0.31 18 1 0.02 0.31 -0.03 -0.09 0.19 0.07 -0.04 0.20 0.23 19 8 0.00 -0.09 0.02 -0.13 -0.12 -0.02 0.07 0.01 -0.14 20 8 -0.06 0.08 0.11 0.04 -0.08 -0.12 -0.04 0.01 -0.09 21 8 -0.09 -0.03 -0.02 -0.01 0.00 0.06 -0.01 0.00 -0.02 22 8 -0.07 0.09 0.00 0.03 -0.06 -0.03 -0.02 0.03 0.01 23 1 0.01 0.02 -0.04 0.04 -0.07 -0.04 -0.01 0.03 0.02 16 17 18 A A A Frequencies -- 450.0914 517.1850 535.3932 Red. masses -- 2.8018 2.8557 3.3835 Frc consts -- 0.3344 0.4500 0.5714 IR Inten -- 6.4703 4.9314 3.3626 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.03 -0.09 -0.16 -0.09 0.04 0.16 -0.16 -0.14 2 6 0.08 -0.03 -0.01 -0.06 0.09 -0.01 0.05 -0.06 -0.02 3 1 0.09 0.10 -0.07 -0.08 0.06 -0.01 0.06 0.26 -0.17 4 1 0.19 -0.20 0.02 -0.17 0.26 -0.12 0.16 -0.31 -0.11 5 6 -0.07 -0.03 0.04 0.12 0.10 0.03 -0.09 -0.03 0.17 6 6 -0.04 -0.11 0.10 0.15 -0.01 0.04 -0.04 -0.10 0.10 7 1 -0.03 -0.09 -0.16 0.25 0.03 -0.23 -0.02 -0.09 -0.03 8 1 0.10 -0.33 0.16 0.24 -0.28 0.10 -0.17 -0.24 0.09 9 6 -0.07 -0.01 0.18 0.05 -0.08 0.07 0.11 0.01 -0.10 10 1 0.01 -0.11 0.17 0.11 -0.17 0.06 0.24 0.05 -0.06 11 6 0.00 -0.13 -0.04 -0.05 -0.04 -0.01 0.10 0.12 0.03 12 1 0.27 0.07 -0.18 -0.16 -0.04 -0.09 -0.10 -0.03 0.13 13 1 -0.12 -0.43 -0.13 -0.19 -0.12 -0.06 0.23 0.34 0.11 14 1 0.03 -0.25 -0.17 0.03 0.17 -0.07 0.05 0.17 0.17 15 6 -0.01 0.04 -0.02 0.07 -0.06 0.13 0.04 0.01 0.06 16 1 0.01 0.04 -0.02 -0.03 -0.11 0.13 0.14 0.02 0.08 17 1 0.09 0.05 -0.01 -0.12 -0.10 0.10 0.13 0.02 0.06 18 1 -0.07 0.11 -0.08 0.20 -0.18 0.33 -0.04 0.07 -0.07 19 8 0.01 0.09 -0.02 -0.06 -0.06 -0.05 -0.08 0.14 -0.02 20 8 0.02 -0.02 -0.06 -0.01 -0.02 -0.08 0.02 -0.04 -0.15 21 8 0.06 0.17 -0.04 -0.05 -0.01 -0.07 -0.07 -0.11 -0.03 22 8 -0.04 0.02 -0.02 -0.10 0.10 0.00 -0.05 0.05 0.01 23 1 -0.17 0.13 0.04 -0.06 0.09 0.01 0.05 -0.01 -0.01 19 20 21 A A A Frequencies -- 600.8090 764.5160 819.2000 Red. masses -- 3.6254 5.0563 2.6844 Frc consts -- 0.7710 1.7412 1.0614 IR Inten -- 6.7639 3.9455 4.8082 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.28 -0.03 -0.02 0.35 -0.02 -0.01 -0.29 0.04 2 6 -0.03 -0.01 0.00 -0.05 0.26 -0.01 0.03 -0.14 0.04 3 1 -0.08 0.14 -0.09 -0.01 0.32 -0.02 -0.02 -0.11 0.01 4 1 -0.11 0.06 -0.16 0.00 0.19 0.01 -0.03 -0.08 -0.02 5 6 0.06 0.03 0.14 -0.06 0.02 0.11 -0.03 0.06 0.11 6 6 -0.11 0.10 -0.10 -0.16 -0.14 0.14 -0.04 0.23 0.02 7 1 -0.13 0.09 -0.04 -0.18 -0.14 0.07 0.02 0.29 -0.55 8 1 -0.26 0.09 -0.12 -0.26 -0.21 0.14 0.08 -0.35 0.14 9 6 -0.15 0.07 -0.07 -0.03 0.02 -0.03 -0.02 0.03 0.06 10 1 -0.33 0.12 -0.09 0.16 0.06 0.02 0.05 -0.15 0.03 11 6 -0.08 -0.07 -0.01 0.02 0.04 -0.01 0.02 0.01 0.02 12 1 0.12 0.00 0.02 0.09 0.03 0.07 -0.01 0.07 -0.08 13 1 0.01 -0.10 0.00 0.20 0.13 0.04 -0.15 -0.10 -0.03 14 1 -0.14 -0.32 -0.01 -0.07 -0.14 0.09 0.10 0.16 -0.08 15 6 0.19 -0.02 0.18 0.00 0.00 0.03 -0.08 0.03 -0.03 16 1 0.25 -0.02 0.19 0.24 -0.08 0.13 0.11 -0.02 0.04 17 1 0.22 -0.02 0.18 -0.02 -0.02 -0.10 -0.07 0.02 -0.16 18 1 0.17 0.00 0.12 -0.02 -0.05 -0.11 -0.14 0.04 -0.19 19 8 -0.07 0.02 -0.05 0.24 -0.20 -0.22 0.07 -0.05 -0.07 20 8 0.00 -0.02 -0.12 -0.06 0.05 0.03 -0.01 0.01 0.00 21 8 0.06 0.05 0.05 0.00 -0.02 -0.01 0.00 -0.09 -0.09 22 8 0.10 -0.10 0.00 0.01 -0.01 0.01 0.04 -0.01 0.04 23 1 0.03 -0.06 0.00 0.01 -0.01 0.01 0.05 -0.01 0.05 22 23 24 A A A Frequencies -- 861.3333 891.9357 956.6358 Red. masses -- 2.5731 1.8606 1.7438 Frc consts -- 1.1248 0.8721 0.9403 IR Inten -- 1.8140 0.7398 3.9592 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.17 -0.05 -0.03 -0.13 0.04 -0.04 0.47 0.04 2 6 -0.02 -0.04 0.06 0.03 -0.06 0.00 -0.04 -0.02 -0.09 3 1 0.01 0.27 -0.08 -0.02 -0.14 0.02 0.12 -0.33 0.13 4 1 0.07 -0.27 -0.05 -0.04 0.07 -0.01 0.07 -0.07 0.20 5 6 -0.07 0.04 0.15 0.05 0.05 0.01 -0.07 -0.02 -0.07 6 6 0.13 0.00 -0.12 0.03 0.01 0.12 -0.09 0.07 -0.01 7 1 0.26 0.01 0.27 0.11 0.05 -0.13 -0.12 0.08 -0.19 8 1 -0.04 0.29 -0.20 0.01 -0.23 0.16 -0.05 -0.11 0.02 9 6 0.09 -0.07 -0.04 0.03 0.05 -0.10 0.08 -0.03 0.01 10 1 -0.15 0.06 -0.05 0.22 0.25 -0.02 0.14 0.02 0.03 11 6 -0.01 -0.08 0.00 -0.09 -0.10 -0.07 0.04 -0.09 -0.01 12 1 -0.22 -0.18 0.00 -0.21 -0.32 0.20 -0.35 -0.29 0.03 13 1 -0.13 -0.01 -0.01 0.25 0.26 0.08 -0.10 0.11 0.02 14 1 0.06 0.16 -0.02 -0.29 -0.32 0.23 0.11 0.28 0.04 15 6 -0.09 0.03 0.01 -0.04 0.03 -0.06 0.06 0.00 0.09 16 1 0.26 -0.05 0.13 -0.15 -0.02 -0.07 0.24 -0.07 0.17 17 1 -0.05 0.01 -0.20 -0.21 0.00 -0.09 0.08 -0.02 -0.02 18 1 -0.19 0.01 -0.29 0.06 -0.05 0.10 0.05 -0.05 -0.03 19 8 0.03 -0.06 -0.06 0.01 0.00 0.00 0.01 0.01 0.01 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.00 0.11 0.10 0.00 0.06 0.05 0.00 0.05 0.04 22 8 -0.05 0.02 -0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.01 23 1 -0.06 0.02 -0.05 -0.03 0.00 -0.03 -0.03 0.01 -0.02 25 26 27 A A A Frequencies -- 958.2303 990.1092 1020.4860 Red. masses -- 1.4709 1.8092 4.7146 Frc consts -- 0.7957 1.0449 2.8928 IR Inten -- 2.4408 4.2181 6.7624 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.27 0.02 0.07 0.25 -0.09 -0.11 -0.05 0.09 2 6 -0.02 -0.09 -0.04 -0.08 0.04 0.00 0.05 0.00 -0.04 3 1 0.13 -0.26 0.11 0.06 0.23 -0.03 -0.06 -0.26 0.05 4 1 0.11 -0.21 0.17 0.10 -0.26 0.03 -0.11 0.31 0.00 5 6 -0.03 0.07 -0.01 -0.07 -0.08 -0.03 -0.01 -0.01 -0.02 6 6 0.06 -0.05 0.01 0.13 0.06 0.00 -0.02 0.06 0.02 7 1 0.13 -0.04 0.13 0.08 0.06 -0.06 0.10 0.10 -0.09 8 1 0.08 0.09 -0.01 0.46 0.08 0.05 0.05 -0.06 0.05 9 6 -0.06 0.01 0.00 -0.01 0.09 0.02 -0.03 -0.03 0.00 10 1 -0.06 0.00 -0.01 0.16 0.11 0.05 0.07 0.00 0.03 11 6 -0.03 0.06 0.00 -0.08 -0.02 -0.03 -0.03 0.07 -0.02 12 1 0.24 0.19 -0.01 0.04 -0.03 0.08 0.24 0.16 0.03 13 1 0.10 -0.05 -0.01 0.14 0.05 0.02 0.19 0.03 0.01 14 1 -0.09 -0.21 -0.01 -0.21 -0.28 0.10 -0.13 -0.24 0.03 15 6 0.02 0.09 0.06 -0.01 -0.07 0.06 -0.04 -0.05 0.05 16 1 0.27 -0.21 0.25 0.13 0.08 0.03 0.19 0.08 0.06 17 1 -0.33 -0.02 -0.34 0.34 0.00 0.17 0.28 0.01 0.07 18 1 0.17 -0.23 0.05 -0.21 0.14 -0.20 -0.24 0.13 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.03 -0.02 -0.02 -0.04 -0.06 0.28 -0.14 0.17 22 8 0.00 0.00 0.00 0.03 -0.01 0.02 -0.25 0.09 -0.17 23 1 0.02 -0.01 0.01 0.01 0.00 0.02 0.15 -0.03 -0.03 28 29 30 A A A Frequencies -- 1037.2976 1098.0858 1121.5464 Red. masses -- 1.5254 1.7248 2.3184 Frc consts -- 0.9670 1.2253 1.7182 IR Inten -- 0.2530 6.8251 6.4935 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.13 0.14 -0.03 0.25 0.02 -0.06 0.20 0.04 2 6 0.09 0.01 -0.06 -0.03 -0.02 -0.05 0.00 0.02 -0.06 3 1 -0.09 -0.38 0.06 0.08 -0.16 0.06 0.04 -0.17 0.06 4 1 -0.16 0.50 -0.02 0.07 -0.11 0.13 -0.02 0.14 0.08 5 6 0.01 0.00 0.00 -0.06 0.03 0.04 0.03 -0.05 0.06 6 6 0.01 -0.04 0.00 0.04 0.05 0.06 0.06 -0.03 0.05 7 1 0.15 -0.02 0.09 0.47 0.16 -0.06 -0.16 -0.08 0.02 8 1 0.01 0.02 -0.01 -0.24 -0.20 0.05 -0.22 -0.05 0.00 9 6 0.00 -0.04 0.00 0.00 -0.11 -0.10 0.11 0.20 -0.11 10 1 0.02 -0.03 0.00 -0.19 -0.14 -0.14 -0.09 0.14 -0.16 11 6 0.00 0.02 -0.01 -0.02 0.06 0.03 -0.07 -0.08 0.14 12 1 0.06 0.03 0.02 0.21 0.21 -0.06 -0.02 0.12 -0.18 13 1 0.08 0.04 0.00 0.03 -0.12 -0.02 -0.48 -0.54 -0.05 14 1 -0.04 -0.06 0.02 0.00 -0.09 -0.09 0.10 -0.01 -0.20 15 6 -0.08 -0.03 0.06 0.04 -0.07 -0.04 -0.04 0.00 -0.01 16 1 0.32 0.04 0.14 -0.24 0.12 -0.18 -0.01 0.01 -0.01 17 1 0.22 0.01 -0.06 0.18 -0.01 0.29 -0.01 0.00 -0.03 18 1 -0.30 0.09 -0.38 -0.01 0.12 0.12 -0.08 0.02 -0.09 19 8 -0.01 0.02 0.01 0.02 0.00 -0.02 -0.01 0.01 0.00 20 8 0.00 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 -0.01 21 8 -0.07 0.05 -0.03 -0.04 0.06 0.04 0.01 -0.05 0.00 22 8 0.06 -0.02 0.04 0.02 -0.01 0.01 -0.01 0.00 -0.01 23 1 -0.05 0.01 0.00 -0.04 0.00 -0.02 0.06 -0.03 0.00 31 32 33 A A A Frequencies -- 1150.6514 1193.3429 1246.0987 Red. masses -- 1.8726 2.4395 2.4826 Frc consts -- 1.4608 2.0468 2.2712 IR Inten -- 20.4370 39.7849 6.3617 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.11 -0.02 -0.14 0.15 0.11 0.05 0.38 -0.09 2 6 0.00 -0.01 0.04 0.03 -0.03 -0.09 -0.10 0.01 -0.06 3 1 -0.04 0.11 -0.04 0.06 -0.37 0.10 0.24 0.03 0.09 4 1 0.00 -0.05 -0.07 0.00 0.13 0.16 0.10 -0.20 0.22 5 6 0.00 0.01 -0.04 -0.07 0.10 0.17 0.25 -0.04 0.12 6 6 -0.09 0.03 -0.08 0.00 -0.04 -0.13 0.02 0.04 -0.02 7 1 -0.17 0.01 -0.09 0.02 -0.05 0.20 -0.39 -0.06 -0.05 8 1 -0.12 0.04 -0.09 -0.17 0.21 -0.20 -0.33 -0.11 -0.05 9 6 0.19 -0.06 0.01 0.03 0.06 0.16 0.00 -0.07 0.06 10 1 0.61 -0.22 0.06 0.26 0.17 0.23 -0.12 -0.12 0.03 11 6 -0.11 0.03 0.03 -0.02 -0.02 -0.04 0.00 0.03 -0.05 12 1 0.29 0.21 0.02 -0.03 -0.10 0.10 0.07 -0.02 0.08 13 1 0.08 -0.27 -0.01 0.07 0.09 0.01 0.17 0.13 0.01 14 1 -0.17 -0.38 -0.06 -0.11 -0.08 0.12 -0.08 -0.06 0.07 15 6 0.02 0.02 0.01 0.05 -0.05 -0.07 -0.08 -0.01 -0.02 16 1 0.04 -0.03 0.04 -0.29 0.09 -0.21 -0.07 0.09 -0.07 17 1 -0.04 0.00 -0.04 0.03 -0.01 0.26 -0.05 -0.01 -0.15 18 1 0.05 -0.04 0.02 0.03 0.14 0.18 -0.21 0.07 -0.27 19 8 0.00 -0.01 0.01 -0.01 0.00 -0.05 0.01 0.00 0.07 20 8 0.00 0.00 0.00 0.02 -0.01 0.04 -0.03 0.01 -0.08 21 8 -0.04 0.03 0.03 0.01 -0.04 -0.06 0.00 0.01 0.00 22 8 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 0.00 0.02 0.01 0.02 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1268.9119 1282.7855 1308.1726 Red. masses -- 2.2528 5.5915 1.7415 Frc consts -- 2.1371 5.4211 1.7559 IR Inten -- 15.2549 10.3065 3.5132 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.11 -0.13 -0.05 -0.11 0.06 -0.01 0.00 -0.01 2 6 -0.05 -0.06 0.05 0.05 0.02 0.01 -0.02 -0.03 -0.02 3 1 0.08 0.06 0.03 -0.14 -0.03 -0.05 0.08 -0.09 0.05 4 1 0.08 -0.35 -0.05 -0.06 0.15 -0.09 0.05 -0.10 0.09 5 6 0.08 0.21 -0.16 -0.15 -0.07 0.00 0.04 0.13 0.05 6 6 -0.05 -0.07 0.03 0.01 0.01 -0.03 -0.05 -0.05 -0.01 7 1 0.30 0.01 0.08 0.57 0.14 0.05 -0.17 -0.08 0.01 8 1 -0.52 -0.07 -0.05 -0.28 0.00 -0.08 0.66 0.20 0.08 9 6 0.02 0.06 0.05 0.02 0.04 0.06 -0.08 0.01 -0.10 10 1 -0.01 0.26 0.08 -0.05 0.25 0.09 0.44 -0.24 -0.06 11 6 0.00 -0.02 0.01 -0.01 -0.01 -0.01 0.03 -0.01 0.04 12 1 -0.05 -0.04 0.01 0.00 -0.03 0.04 -0.05 0.05 -0.13 13 1 -0.09 -0.04 0.00 -0.01 -0.01 0.00 -0.10 -0.02 0.01 14 1 0.01 0.02 0.02 -0.04 -0.01 0.04 0.11 0.09 -0.08 15 6 -0.03 -0.08 0.05 0.06 0.02 -0.04 -0.01 -0.05 -0.02 16 1 0.18 0.18 -0.01 -0.15 -0.11 -0.03 -0.02 0.12 -0.09 17 1 0.34 0.00 0.07 -0.12 0.00 0.06 0.07 -0.01 0.08 18 1 -0.17 0.10 -0.11 0.16 -0.07 0.13 -0.08 0.14 0.03 19 8 0.01 -0.02 0.01 0.21 -0.10 0.31 0.04 -0.03 0.06 20 8 -0.01 0.00 0.00 -0.18 0.10 -0.29 -0.04 0.02 -0.05 21 8 0.01 -0.02 -0.03 0.01 -0.02 -0.03 0.00 0.02 0.04 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 23 1 0.01 0.00 0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 37 38 39 A A A Frequencies -- 1351.3365 1385.0907 1409.5963 Red. masses -- 1.3721 1.1506 1.2553 Frc consts -- 1.4762 1.3006 1.4695 IR Inten -- 0.8383 7.2592 55.5988 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.18 -0.02 0.02 -0.02 -0.03 0.02 0.04 -0.02 2 6 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 3 1 0.05 0.15 -0.04 0.03 -0.01 0.02 0.05 0.02 0.01 4 1 -0.05 0.08 0.01 0.00 0.00 0.00 -0.02 0.04 0.02 5 6 0.07 -0.09 0.02 0.00 -0.02 -0.01 0.02 0.00 0.01 6 6 -0.05 0.01 -0.04 0.02 -0.01 0.00 -0.06 -0.01 0.00 7 1 0.60 0.15 0.10 0.15 0.02 0.03 0.07 0.02 -0.01 8 1 -0.08 -0.03 -0.03 -0.18 0.00 -0.04 0.23 0.04 0.04 9 6 -0.09 0.00 -0.02 -0.03 0.07 0.01 0.06 -0.02 0.00 10 1 0.58 0.23 0.16 0.12 -0.63 -0.12 -0.20 0.26 0.00 11 6 0.01 -0.02 0.04 0.04 0.01 -0.03 -0.07 -0.06 0.01 12 1 0.02 0.07 -0.10 -0.17 -0.12 0.03 0.30 0.16 -0.06 13 1 -0.09 0.01 0.03 -0.11 0.00 -0.05 0.24 0.18 0.11 14 1 0.09 0.13 -0.04 -0.07 -0.13 0.11 0.09 0.30 -0.12 15 6 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 16 1 -0.07 -0.05 0.01 0.00 -0.03 0.01 0.04 0.01 0.00 17 1 -0.07 0.00 -0.11 0.01 0.01 0.01 0.02 0.01 0.02 18 1 0.00 -0.07 -0.10 0.01 -0.03 -0.01 0.01 0.01 0.05 19 8 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.03 -0.04 22 8 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.01 23 1 -0.02 0.01 -0.01 0.55 -0.14 0.30 0.59 -0.15 0.31 40 41 42 A A A Frequencies -- 1413.3833 1418.1866 1425.8326 Red. masses -- 1.2892 1.4159 1.3334 Frc consts -- 1.5174 1.6779 1.5972 IR Inten -- 0.2001 29.0944 43.5152 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.32 0.10 0.03 -0.16 -0.11 0.00 -0.18 -0.05 2 6 0.01 -0.09 0.00 -0.03 0.05 -0.02 0.00 0.05 0.00 3 1 0.01 0.33 -0.19 0.13 -0.15 0.14 -0.07 -0.25 0.11 4 1 -0.15 0.26 0.06 0.08 -0.11 0.06 0.09 -0.19 -0.11 5 6 0.01 0.02 0.00 0.06 -0.04 0.04 -0.03 0.00 0.00 6 6 -0.07 -0.02 0.00 -0.09 0.00 -0.01 0.06 0.03 0.00 7 1 0.12 0.03 -0.04 0.25 0.07 0.03 -0.27 -0.06 0.00 8 1 0.25 0.10 0.04 0.27 0.03 0.04 -0.08 -0.08 0.00 9 6 0.05 -0.02 0.01 0.04 -0.02 0.01 -0.05 -0.09 -0.03 10 1 -0.25 0.13 -0.02 -0.18 0.16 0.00 0.20 0.51 0.15 11 6 0.03 0.06 -0.01 0.03 0.06 0.00 0.04 0.05 0.03 12 1 -0.23 -0.16 0.14 -0.22 -0.15 0.14 -0.23 -0.04 -0.03 13 1 -0.09 -0.26 -0.10 -0.09 -0.27 -0.10 -0.11 -0.18 -0.05 14 1 -0.07 -0.26 0.02 -0.06 -0.24 0.03 0.02 -0.22 -0.08 15 6 0.04 -0.02 0.04 -0.08 0.03 -0.07 0.03 -0.01 0.03 16 1 -0.21 0.14 -0.10 0.33 -0.17 0.13 -0.14 0.04 -0.04 17 1 -0.15 -0.07 -0.19 0.21 0.10 0.25 -0.10 -0.04 -0.08 18 1 -0.10 0.09 -0.17 0.14 -0.12 0.30 -0.05 0.05 -0.12 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.02 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 23 1 0.10 -0.03 0.05 0.01 0.00 0.00 0.36 -0.10 0.19 43 44 45 A A A Frequencies -- 1433.7378 1463.3217 1485.0387 Red. masses -- 1.3050 1.0798 1.0660 Frc consts -- 1.5806 1.3623 1.3851 IR Inten -- 2.3463 4.6336 2.1007 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.31 0.14 -0.02 0.13 0.07 0.14 -0.23 -0.20 2 6 0.02 -0.09 0.00 0.01 -0.01 0.01 -0.03 -0.03 -0.01 3 1 -0.06 0.32 -0.22 -0.14 0.01 -0.07 0.50 0.16 0.13 4 1 -0.14 0.25 0.05 -0.01 -0.02 -0.09 -0.11 0.30 0.28 5 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.03 0.02 -0.02 6 6 0.07 0.01 0.01 -0.01 0.05 -0.06 0.01 0.01 -0.01 7 1 -0.27 -0.06 -0.13 -0.09 -0.04 0.65 -0.09 -0.03 0.18 8 1 -0.21 0.05 -0.05 0.14 -0.63 0.10 0.02 -0.19 0.03 9 6 -0.05 -0.04 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 10 1 0.18 0.15 0.07 -0.02 -0.03 -0.02 -0.01 0.04 0.00 11 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.06 0.02 -0.06 0.01 0.02 -0.03 -0.04 0.06 -0.14 13 1 -0.04 0.00 0.00 -0.07 0.03 0.00 -0.07 0.11 0.02 14 1 0.02 -0.06 -0.04 -0.03 -0.03 0.06 -0.02 -0.10 0.00 15 6 -0.06 0.00 -0.06 -0.01 -0.01 0.00 0.03 0.02 0.00 16 1 0.37 -0.10 0.11 0.08 0.14 -0.04 -0.15 -0.33 0.10 17 1 0.19 0.07 0.26 0.08 0.00 -0.10 -0.05 0.03 0.27 18 1 0.10 -0.03 0.32 0.04 -0.02 0.13 -0.05 -0.03 -0.24 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.12 -0.03 0.07 0.02 0.00 0.01 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1492.7572 1496.8906 1500.8704 Red. masses -- 1.0654 1.0477 1.0607 Frc consts -- 1.3987 1.3832 1.4078 IR Inten -- 5.0325 2.7232 5.1119 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.02 -0.04 -0.21 -0.22 0.13 0.14 -0.18 -0.18 2 6 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 3 1 0.08 0.02 0.02 0.13 0.15 -0.04 0.34 0.04 0.13 4 1 -0.03 0.06 0.02 0.09 0.02 0.36 -0.08 0.20 0.13 5 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 -0.03 -0.04 -0.01 6 6 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 7 1 -0.07 -0.03 0.10 -0.04 -0.01 -0.02 0.02 0.01 -0.02 8 1 -0.03 -0.10 0.01 -0.02 0.02 -0.01 -0.06 0.00 -0.01 9 6 -0.04 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.12 -0.02 0.00 0.03 0.02 0.01 0.03 0.01 0.01 11 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.25 0.57 -0.03 -0.02 0.02 0.02 0.00 0.01 13 1 0.27 -0.51 -0.10 0.07 -0.03 0.01 -0.02 -0.01 -0.01 14 1 0.09 0.40 -0.03 0.03 0.00 -0.07 -0.01 0.01 0.02 15 6 0.01 0.00 0.00 -0.03 0.01 0.03 0.00 -0.04 0.01 16 1 -0.02 -0.08 0.03 -0.20 0.22 -0.12 0.31 0.45 -0.11 17 1 -0.02 0.00 0.08 0.47 0.05 -0.33 -0.20 -0.09 -0.31 18 1 -0.02 0.01 -0.05 0.22 -0.45 0.01 -0.03 0.30 0.39 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 0.02 -0.01 0.01 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1509.3405 1527.5733 3053.0403 Red. masses -- 1.0497 1.0568 1.0389 Frc consts -- 1.4089 1.4530 5.7055 IR Inten -- 7.1433 10.3342 9.6546 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.04 0.03 0.45 0.24 -0.34 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.00 0.00 0.00 3 1 0.01 0.02 -0.01 0.08 -0.21 0.16 0.00 0.00 0.01 4 1 0.02 -0.01 0.06 -0.24 0.19 -0.45 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 7 1 -0.05 -0.01 -0.07 -0.06 -0.01 -0.05 -0.04 0.17 0.02 8 1 0.04 0.05 0.00 0.02 0.06 -0.01 0.04 -0.04 -0.22 9 6 0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.02 0.12 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.02 0.04 -0.02 12 1 0.39 0.07 0.14 0.02 0.01 0.00 0.21 -0.44 -0.27 13 1 -0.54 0.00 -0.10 -0.02 0.01 0.00 -0.09 -0.15 0.63 14 1 -0.23 0.17 0.62 -0.01 0.00 0.03 -0.36 0.11 -0.17 15 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 16 1 -0.03 -0.01 0.00 -0.14 0.08 -0.06 -0.01 0.01 0.03 17 1 0.04 0.01 -0.01 0.30 0.04 -0.14 0.00 -0.03 0.00 18 1 0.01 -0.04 -0.02 0.14 -0.29 0.00 0.02 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 -0.01 0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3055.9113 3060.5303 3069.3536 Red. masses -- 1.0584 1.0390 1.0400 Frc consts -- 5.8235 5.7339 5.7727 IR Inten -- 7.9222 16.7188 13.8509 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.01 -0.05 0.01 -0.05 -0.27 0.06 -0.29 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 3 1 0.01 -0.01 -0.02 -0.04 0.04 0.09 -0.19 0.20 0.45 4 1 -0.02 -0.01 0.01 0.12 0.06 -0.03 0.60 0.31 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 0.11 -0.44 -0.05 -0.04 0.16 0.02 0.00 0.00 0.00 8 1 -0.13 0.13 0.69 0.05 -0.05 -0.26 -0.01 0.01 0.05 9 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 10 1 0.05 0.05 -0.25 -0.02 -0.02 0.12 0.04 0.04 -0.20 11 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.11 -0.07 -0.01 0.01 0.01 -0.01 0.02 0.01 13 1 -0.03 -0.05 0.21 0.01 0.01 -0.04 0.00 0.00 0.01 14 1 -0.10 0.03 -0.05 0.02 0.00 0.01 0.01 0.00 0.01 15 6 0.01 0.00 0.01 0.03 -0.01 0.03 -0.01 0.00 0.00 16 1 0.05 -0.08 -0.18 0.13 -0.19 -0.44 -0.02 0.03 0.07 17 1 -0.03 0.22 -0.02 -0.09 0.56 -0.05 0.02 -0.10 0.01 18 1 -0.16 -0.09 0.06 -0.44 -0.23 0.17 0.07 0.04 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.0069 3107.0465 3129.0993 Red. masses -- 1.0802 1.1012 1.1020 Frc consts -- 6.0099 6.2634 6.3572 IR Inten -- 9.9536 5.6869 22.7086 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.04 0.08 0.01 -0.01 -0.02 0.00 0.00 -0.01 4 1 0.12 0.06 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 0.02 -0.07 -0.05 0.00 -0.01 -0.01 7 1 0.06 -0.25 -0.03 -0.19 0.78 0.06 -0.02 0.08 0.01 8 1 -0.03 0.03 0.17 -0.09 0.09 0.54 -0.01 0.01 0.07 9 6 0.01 0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.17 -0.19 0.87 -0.02 -0.02 0.10 -0.03 -0.04 0.16 11 6 0.00 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.08 12 1 0.06 -0.11 -0.07 0.04 -0.07 -0.04 -0.27 0.58 0.34 13 1 0.00 0.01 -0.04 0.01 0.02 -0.09 -0.09 -0.16 0.62 14 1 -0.09 0.03 -0.04 0.01 0.00 0.01 0.06 -0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.03 0.02 -0.02 -0.05 0.00 -0.01 -0.02 17 1 0.01 -0.03 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 18 1 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.9277 3143.3550 3148.1776 Red. masses -- 1.1030 1.1027 1.1019 Frc consts -- 6.4071 6.4192 6.4347 IR Inten -- 16.4705 1.1057 29.4713 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 -0.02 0.07 -0.02 0.10 -0.09 0.02 -0.12 2 6 0.01 0.00 0.00 -0.05 0.00 0.04 0.06 0.00 -0.03 3 1 -0.02 0.02 0.05 0.18 -0.20 -0.43 -0.18 0.21 0.43 4 1 -0.04 -0.02 0.01 0.39 0.21 -0.10 -0.40 -0.21 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.05 0.00 0.00 0.02 0.00 -0.01 0.03 0.00 8 1 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 0.01 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.09 0.00 0.04 -0.01 -0.05 0.04 0.00 -0.05 16 1 -0.08 0.10 0.28 -0.14 0.22 0.51 -0.13 0.20 0.47 17 1 -0.13 0.75 -0.08 -0.01 0.13 -0.02 0.00 0.04 -0.01 18 1 0.46 0.23 -0.18 -0.34 -0.19 0.12 -0.39 -0.21 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3151.9481 3171.3869 3819.7251 Red. masses -- 1.1011 1.1002 1.0686 Frc consts -- 6.4454 6.5197 9.1857 IR Inten -- 11.3658 11.2942 24.7553 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.59 -0.14 0.64 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 -0.01 -0.08 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.16 0.16 0.34 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.16 0.09 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 -0.26 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.06 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.79 -0.21 0.37 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.76 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.292942224.797022263.16917 X 0.99860 0.04687 0.02466 Y -0.03536 0.93671 -0.34831 Z -0.03943 0.34695 0.93706 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09172 0.03893 0.03827 Rotational constants (GHZ): 1.91121 0.81119 0.79744 Zero-point vibrational energy 508599.4 (Joules/Mol) 121.55818 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.82 119.42 141.74 171.15 288.03 (Kelvin) 322.63 335.97 351.12 366.61 400.27 452.43 481.90 494.64 523.46 574.47 647.58 744.11 770.31 864.43 1099.97 1178.64 1239.26 1283.29 1376.38 1378.68 1424.54 1468.25 1492.44 1579.90 1613.65 1655.53 1716.95 1792.86 1825.68 1845.64 1882.17 1944.27 1992.83 2028.09 2033.54 2040.45 2051.45 2062.83 2105.39 2136.64 2147.74 2153.69 2159.42 2171.60 2197.83 4392.64 4396.77 4403.41 4416.11 4421.37 4470.34 4502.07 4517.65 4522.58 4529.52 4534.94 4562.91 5495.73 Zero-point correction= 0.193715 (Hartree/Particle) Thermal correction to Energy= 0.205976 Thermal correction to Enthalpy= 0.206920 Thermal correction to Gibbs Free Energy= 0.154957 Sum of electronic and zero-point Energies= -536.990606 Sum of electronic and thermal Energies= -536.978346 Sum of electronic and thermal Enthalpies= -536.977401 Sum of electronic and thermal Free Energies= -537.029365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.252 44.325 109.367 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.943 Vibrational 127.474 38.363 37.138 Vibration 1 0.594 1.983 5.755 Vibration 2 0.600 1.961 3.819 Vibration 3 0.604 1.950 3.484 Vibration 4 0.609 1.934 3.117 Vibration 5 0.638 1.840 2.131 Vibration 6 0.649 1.804 1.925 Vibration 7 0.654 1.790 1.852 Vibration 8 0.659 1.773 1.773 Vibration 9 0.665 1.755 1.697 Vibration 10 0.679 1.714 1.545 Vibration 11 0.702 1.646 1.339 Vibration 12 0.716 1.606 1.236 Vibration 13 0.723 1.588 1.194 Vibration 14 0.737 1.547 1.106 Vibration 15 0.765 1.472 0.965 Vibration 16 0.809 1.361 0.795 Vibration 17 0.872 1.212 0.617 Vibration 18 0.890 1.172 0.575 Vibration 19 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.530954D-71 -71.274943 -164.116621 Total V=0 0.672536D+18 17.827715 41.049831 Vib (Bot) 0.475372D-85 -85.322967 -196.463391 Vib (Bot) 1 0.664620D+01 0.822573 1.894045 Vib (Bot) 2 0.248006D+01 0.394461 0.908281 Vib (Bot) 3 0.208389D+01 0.318875 0.734236 Vib (Bot) 4 0.171831D+01 0.235101 0.541340 Vib (Bot) 5 0.995937D+00 -0.001768 -0.004071 Vib (Bot) 6 0.880540D+00 -0.055251 -0.127220 Vib (Bot) 7 0.842165D+00 -0.074603 -0.171780 Vib (Bot) 8 0.801993D+00 -0.095829 -0.220655 Vib (Bot) 9 0.764206D+00 -0.116790 -0.268919 Vib (Bot) 10 0.691735D+00 -0.160060 -0.368552 Vib (Bot) 11 0.599771D+00 -0.222015 -0.511207 Vib (Bot) 12 0.556150D+00 -0.254808 -0.586718 Vib (Bot) 13 0.538802D+00 -0.268570 -0.618406 Vib (Bot) 14 0.502498D+00 -0.298866 -0.688165 Vib (Bot) 15 0.446636D+00 -0.350046 -0.806011 Vib (Bot) 16 0.380977D+00 -0.419101 -0.965016 Vib (Bot) 17 0.312906D+00 -0.504587 -1.161854 Vib (Bot) 18 0.297210D+00 -0.526936 -1.213316 Vib (Bot) 19 0.248324D+00 -0.604981 -1.393020 Vib (V=0) 0.602132D+04 3.779691 8.703061 Vib (V=0) 1 0.716498D+01 0.855215 1.969206 Vib (V=0) 2 0.302996D+01 0.481436 1.108548 Vib (V=0) 3 0.264303D+01 0.422103 0.971928 Vib (V=0) 4 0.228958D+01 0.359755 0.828366 Vib (V=0) 5 0.161440D+01 0.208012 0.478964 Vib (V=0) 6 0.151260D+01 0.179723 0.413827 Vib (V=0) 7 0.147941D+01 0.170088 0.391642 Vib (V=0) 8 0.144509D+01 0.159895 0.368171 Vib (V=0) 9 0.141324D+01 0.150216 0.345886 Vib (V=0) 10 0.135352D+01 0.131465 0.302709 Vib (V=0) 11 0.128085D+01 0.107498 0.247523 Vib (V=0) 12 0.124787D+01 0.096168 0.221434 Vib (V=0) 13 0.123506D+01 0.091687 0.211117 Vib (V=0) 14 0.120887D+01 0.082381 0.189690 Vib (V=0) 15 0.117044D+01 0.068348 0.157376 Vib (V=0) 16 0.112860D+01 0.052542 0.120982 Vib (V=0) 17 0.108984D+01 0.037362 0.086030 Vib (V=0) 18 0.108166D+01 0.034093 0.078501 Vib (V=0) 19 0.105827D+01 0.024596 0.056635 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.780555D+06 5.892403 13.567760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003204 -0.000000022 -0.000002117 2 6 0.000000683 0.000000405 -0.000001978 3 1 -0.000001682 -0.000001680 0.000001067 4 1 0.000001142 -0.000000644 -0.000002198 5 6 0.000001872 -0.000009884 0.000003143 6 6 -0.000007187 0.000003274 0.000004315 7 1 -0.000000083 0.000000548 -0.000003151 8 1 0.000000734 0.000001025 0.000001271 9 6 -0.000002095 -0.000017831 0.000016826 10 1 0.000005895 0.000001255 -0.000006017 11 6 0.000002585 0.000011543 -0.000005551 12 1 -0.000000591 0.000001944 0.000000375 13 1 0.000000498 0.000002460 0.000004541 14 1 0.000000940 -0.000001813 0.000003806 15 6 -0.000003296 -0.000002221 -0.000002501 16 1 -0.000000460 -0.000001302 0.000000845 17 1 0.000001583 0.000001668 -0.000001940 18 1 0.000000375 -0.000002046 -0.000001811 19 8 0.000014308 0.000018920 0.000007053 20 8 -0.000012430 -0.000014145 -0.000012104 21 8 -0.000009210 0.000003291 -0.000010107 22 8 0.000007709 0.000014374 0.000008722 23 1 0.000001915 -0.000009122 -0.000002490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018920 RMS 0.000006510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021566 RMS 0.000003446 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 --- 0.00103 0.00255 0.00269 0.00301 0.00417 Eigenvalues --- 0.00670 0.00733 0.00993 0.03362 0.03738 Eigenvalues --- 0.03909 0.03981 0.04378 0.04456 0.04481 Eigenvalues --- 0.04529 0.04544 0.04656 0.05673 0.06538 Eigenvalues --- 0.07222 0.07811 0.08003 0.11057 0.12365 Eigenvalues --- 0.12409 0.12742 0.13305 0.13443 0.14283 Eigenvalues --- 0.14492 0.14713 0.15274 0.17774 0.18040 Eigenvalues --- 0.18791 0.19088 0.19846 0.21200 0.24966 Eigenvalues --- 0.27003 0.28104 0.29379 0.30249 0.31790 Eigenvalues --- 0.32712 0.33508 0.33856 0.33982 0.34076 Eigenvalues --- 0.34218 0.34271 0.34400 0.34463 0.34790 Eigenvalues --- 0.34881 0.34985 0.35147 0.35332 0.41443 Eigenvalues --- 0.42882 0.52309 0.53281 Angle between quadratic step and forces= 74.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018825 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05238 0.00000 0.00000 0.00001 0.00001 2.05239 R2 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R3 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R4 2.86377 0.00000 0.00000 -0.00001 -0.00001 2.86376 R5 2.89493 0.00000 0.00000 0.00002 0.00002 2.89494 R6 2.87219 0.00000 0.00000 -0.00002 -0.00002 2.87217 R7 2.80312 0.00000 0.00000 0.00003 0.00003 2.80314 R8 2.06170 0.00000 0.00000 0.00001 0.00001 2.06170 R9 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R10 2.88008 -0.00001 0.00000 -0.00002 -0.00002 2.88006 R11 2.06379 0.00001 0.00000 0.00002 0.00002 2.06381 R12 2.86687 0.00001 0.00000 0.00003 0.00003 2.86690 R13 2.70301 -0.00001 0.00000 -0.00005 -0.00005 2.70296 R14 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R15 2.06164 0.00000 0.00000 0.00001 0.00001 2.06165 R16 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R17 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R18 2.05934 0.00000 0.00000 0.00001 0.00001 2.05935 R19 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R20 2.45228 0.00002 0.00000 0.00004 0.00004 2.45232 R21 2.68717 -0.00001 0.00000 -0.00005 -0.00005 2.68712 R22 1.81955 0.00001 0.00000 0.00002 0.00002 1.81958 A1 1.89071 0.00000 0.00000 0.00000 0.00000 1.89071 A2 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A3 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A4 1.90411 0.00000 0.00000 0.00001 0.00001 1.90412 A5 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A6 1.92014 0.00000 0.00000 -0.00001 -0.00001 1.92013 A7 2.00887 0.00000 0.00000 0.00001 0.00001 2.00888 A8 1.94885 0.00000 0.00000 0.00003 0.00003 1.94888 A9 1.90836 0.00000 0.00000 0.00002 0.00002 1.90838 A10 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A11 1.88181 0.00000 0.00000 -0.00005 -0.00005 1.88176 A12 1.78366 0.00000 0.00000 0.00000 0.00000 1.78366 A13 1.87500 0.00000 0.00000 -0.00002 -0.00002 1.87498 A14 1.88557 0.00000 0.00000 0.00005 0.00005 1.88562 A15 2.06381 -0.00001 0.00000 -0.00006 -0.00006 2.06375 A16 1.85765 0.00000 0.00000 0.00002 0.00002 1.85767 A17 1.89390 0.00000 0.00000 -0.00001 -0.00001 1.89389 A18 1.87807 0.00000 0.00000 0.00003 0.00003 1.87810 A19 1.92804 0.00000 0.00000 -0.00005 -0.00005 1.92799 A20 1.95442 -0.00001 0.00000 -0.00003 -0.00003 1.95439 A21 1.82459 0.00000 0.00000 0.00001 0.00001 1.82460 A22 1.92231 0.00000 0.00000 -0.00001 -0.00001 1.92230 A23 1.89227 0.00000 0.00000 0.00006 0.00006 1.89233 A24 1.93935 0.00000 0.00000 0.00002 0.00002 1.93937 A25 1.92098 0.00000 0.00000 0.00002 0.00002 1.92100 A26 1.92832 0.00000 0.00000 -0.00001 -0.00001 1.92832 A27 1.92555 -0.00001 0.00000 -0.00004 -0.00004 1.92551 A28 1.89808 0.00000 0.00000 0.00001 0.00001 1.89810 A29 1.89259 0.00000 0.00000 0.00002 0.00002 1.89261 A30 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91211 A32 1.93694 0.00000 0.00000 -0.00001 -0.00001 1.93694 A33 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A34 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A35 1.89433 0.00000 0.00000 0.00001 0.00001 1.89433 A36 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A37 1.99865 -0.00001 0.00000 -0.00002 -0.00002 1.99864 A38 1.89399 0.00001 0.00000 0.00003 0.00003 1.89402 A39 1.77263 0.00000 0.00000 0.00003 0.00003 1.77266 D1 1.06616 0.00000 0.00000 -0.00010 -0.00010 1.06606 D2 -3.01543 0.00000 0.00000 -0.00007 -0.00007 -3.01551 D3 -1.05450 0.00000 0.00000 -0.00005 -0.00005 -1.05455 D4 -1.02162 0.00000 0.00000 -0.00010 -0.00010 -1.02172 D5 1.17998 0.00000 0.00000 -0.00007 -0.00007 1.17990 D6 3.14091 0.00000 0.00000 -0.00005 -0.00005 3.14085 D7 -3.11165 0.00000 0.00000 -0.00011 -0.00011 -3.11175 D8 -0.91005 0.00000 0.00000 -0.00008 -0.00008 -0.91014 D9 1.05088 0.00000 0.00000 -0.00006 -0.00006 1.05082 D10 -2.94257 0.00000 0.00000 0.00022 0.00022 -2.94235 D11 1.34287 0.00000 0.00000 0.00019 0.00019 1.34305 D12 -0.79365 0.00000 0.00000 0.00015 0.00015 -0.79350 D13 1.12301 0.00000 0.00000 0.00018 0.00018 1.12320 D14 -0.87473 0.00000 0.00000 0.00015 0.00015 -0.87459 D15 -3.01125 0.00000 0.00000 0.00011 0.00011 -3.01114 D16 -0.80759 0.00000 0.00000 0.00022 0.00022 -0.80737 D17 -2.80533 0.00000 0.00000 0.00018 0.00018 -2.80515 D18 1.34133 0.00000 0.00000 0.00014 0.00014 1.34147 D19 -1.08709 0.00000 0.00000 -0.00011 -0.00011 -1.08721 D20 3.10546 0.00000 0.00000 -0.00011 -0.00011 3.10535 D21 0.99987 0.00000 0.00000 -0.00010 -0.00010 0.99977 D22 1.16371 0.00000 0.00000 -0.00008 -0.00008 1.16363 D23 -0.92692 0.00000 0.00000 -0.00008 -0.00008 -0.92700 D24 -3.03251 0.00000 0.00000 -0.00007 -0.00007 -3.03258 D25 -3.12513 0.00000 0.00000 -0.00015 -0.00015 -3.12528 D26 1.06743 0.00000 0.00000 -0.00014 -0.00014 1.06728 D27 -1.03817 0.00000 0.00000 -0.00014 -0.00014 -1.03830 D28 0.84302 0.00000 0.00000 -0.00025 -0.00025 0.84277 D29 -1.35272 0.00000 0.00000 -0.00024 -0.00024 -1.35296 D30 2.91002 0.00000 0.00000 -0.00021 -0.00021 2.90980 D31 -0.61256 0.00000 0.00000 0.00013 0.00013 -0.61243 D32 -2.76212 0.00000 0.00000 0.00019 0.00019 -2.76192 D33 1.41968 0.00000 0.00000 0.00018 0.00018 1.41985 D34 1.52686 0.00000 0.00000 0.00005 0.00005 1.52691 D35 -0.62269 0.00000 0.00000 0.00011 0.00011 -0.62258 D36 -2.72409 0.00000 0.00000 0.00010 0.00010 -2.72399 D37 -2.75286 0.00000 0.00000 0.00008 0.00008 -2.75278 D38 1.38077 0.00000 0.00000 0.00015 0.00015 1.38091 D39 -0.72063 0.00000 0.00000 0.00013 0.00013 -0.72050 D40 1.17304 0.00000 0.00000 0.00017 0.00017 1.17321 D41 -0.92343 0.00000 0.00000 0.00015 0.00015 -0.92328 D42 -3.02225 0.00000 0.00000 0.00018 0.00018 -3.02207 D43 -0.97974 0.00000 0.00000 0.00026 0.00026 -0.97948 D44 -3.07621 0.00000 0.00000 0.00024 0.00024 -3.07597 D45 1.10815 0.00000 0.00000 0.00027 0.00027 1.10842 D46 -3.07692 0.00000 0.00000 0.00018 0.00018 -3.07674 D47 1.10980 0.00000 0.00000 0.00015 0.00015 1.10995 D48 -0.98903 0.00000 0.00000 0.00019 0.00019 -0.98884 D49 -2.97659 0.00000 0.00000 0.00006 0.00006 -2.97653 D50 -0.91973 0.00000 0.00000 0.00003 0.00003 -0.91969 D51 1.19517 0.00000 0.00000 0.00008 0.00008 1.19525 D52 1.78471 0.00000 0.00000 -0.00017 -0.00017 1.78454 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-5.515216D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5154 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5319 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5199 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4833 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5241 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5171 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4304 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,13) 1.091 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.422 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9629 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3298 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7422 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3421 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0977 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2678 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0158 -DE/DX = 0.0 ! ! A7 A(2,5,6) 115.0999 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6611 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3408 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.8647 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.8201 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1965 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4294 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.0355 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.2478 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4355 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5124 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6052 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.4684 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.9798 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.5412 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.1404 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.4191 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.1163 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0639 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4848 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3262 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7521 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.4374 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7247 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5561 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9787 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5584 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4945 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5369 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6539 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.5144 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.5175 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.564 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 61.0865 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -172.7714 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.4183 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -58.5345 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 67.6076 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.9608 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -178.2843 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -52.1422 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.2109 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -168.5969 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 76.9406 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -45.4729 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 64.344 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -50.1185 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -172.532 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -46.2713 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -160.7338 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 76.8527 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.2859 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.9298 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.2883 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.6758 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.1085 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.75 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.0567 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 61.1589 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.4826 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 48.3014 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -77.5054 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 166.7318 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -35.0971 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -158.2575 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 81.3414 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 87.4829 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -35.6776 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -156.0786 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -157.7275 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 79.112 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -41.289 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 67.2103 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -52.9085 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -173.1624 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -56.1352 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.254 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 63.492 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -176.2946 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 63.5866 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -56.6673 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -170.5462 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -52.6966 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 68.4782 -DE/DX = 0.0 ! ! 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Job cpu time: 5 days 2 hours 25 minutes 32.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 10:22:23 2017.