Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182057/Gau-39079.inp" -scrdir="/scratch/8182057/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-15-ts20.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.71625 0.48154 1.30311 1 -1.51869 0.04842 2.29001 1 -1.37046 1.51684 1.29742 1 -2.79806 0.48915 1.13541 6 -1.0477 -0.36905 0.21591 6 0.52248 -0.24189 0.31499 1 0.7836 -0.30932 1.38288 6 1.07101 1.04234 -0.28434 1 -0.0767 1.4886 -0.94549 1 1.71455 0.854 -1.14631 6 1.55065 2.1383 0.63568 1 2.46941 1.82334 1.156 1 1.78506 3.05218 0.07887 1 0.81115 2.38913 1.40467 6 -1.52602 -1.82132 0.29181 1 -1.18666 -2.39687 -0.57189 1 -1.13768 -2.29998 1.19638 1 -2.62019 -1.84079 0.32483 8 -1.43806 0.06001 -1.10505 8 -1.19937 1.45483 -1.24161 8 1.0539 -1.39695 -0.33978 8 2.48117 -1.42947 -0.0122 1 2.83844 -1.70166 -0.87654 Add virtual bond connecting atoms O20 and H9 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5338 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5784 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5309 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4427 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1014 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5196 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4301 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0921 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5092 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1616 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.096 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.092 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0946 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4217 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4647 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9741 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8137 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5957 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9156 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.7975 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.5955 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.0267 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1476 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.7786 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.4786 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.5893 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.618 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.0624 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9632 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.7282 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 106.0121 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.3983 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 107.84 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 111.583 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 112.2251 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 119.2085 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 114.7802 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.2 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.3428 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 112.3034 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.4605 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.26 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.0647 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.327 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.1793 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.3065 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.2334 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.9697 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.775 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.5303 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 99.5728 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 106.1184 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 99.5062 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -68.6477 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 56.5806 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 171.9578 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.8391 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.0674 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -66.5554 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 172.4241 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -62.3476 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 53.0296 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 43.5828 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -78.5663 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 158.4653 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -80.606 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 157.2449 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 34.2765 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 165.2998 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 43.1507 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -79.8177 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 170.6666 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -69.2444 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 50.2332 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -65.4935 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 54.5955 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 174.0731 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 50.7481 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 170.8372 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -69.6852 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 53.2094 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.6755 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 172.6532 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -115.9296 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 105.7241 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 123.8402 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) -14.5061 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 3.9325 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -134.4138 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -168.5349 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -54.2532 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 67.151 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 68.8676 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -171.9875 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -50.6467 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -68.4725 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 50.6724 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 172.0132 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) 54.3323 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -139.6776 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716253 0.481540 1.303105 2 1 0 -1.518689 0.048418 2.290013 3 1 0 -1.370463 1.516838 1.297418 4 1 0 -2.798060 0.489151 1.135410 5 6 0 -1.047700 -0.369049 0.215911 6 6 0 0.522484 -0.241887 0.314985 7 1 0 0.783601 -0.309316 1.382882 8 6 0 1.071014 1.042344 -0.284343 9 1 0 -0.076698 1.488600 -0.945491 10 1 0 1.714546 0.853998 -1.146305 11 6 0 1.550646 2.138301 0.635677 12 1 0 2.469412 1.823336 1.155999 13 1 0 1.785061 3.052175 0.078867 14 1 0 0.811154 2.389130 1.404673 15 6 0 -1.526019 -1.821317 0.291810 16 1 0 -1.186659 -2.396866 -0.571886 17 1 0 -1.137680 -2.299985 1.196381 18 1 0 -2.620186 -1.840791 0.324831 19 8 0 -1.438055 0.060005 -1.105047 20 8 0 -1.199373 1.454832 -1.241611 21 8 0 1.053903 -1.396946 -0.339779 22 8 0 2.481173 -1.429468 -0.012204 23 1 0 2.838439 -1.701655 -0.876536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095725 0.000000 3 H 1.091533 1.778615 0.000000 4 H 1.094754 1.778804 1.766471 0.000000 5 C 1.533772 2.167489 2.197818 2.155399 0.000000 6 C 2.551798 2.855066 2.764333 3.497646 1.578437 7 H 2.623183 2.500280 2.825267 3.677919 2.172338 8 C 3.256278 3.784410 2.947528 4.158299 2.594462 9 H 2.959475 3.823866 2.589453 3.568593 2.396364 10 H 4.231869 4.786549 3.991042 5.069808 3.313832 11 C 3.723298 4.065127 3.058921 4.677678 3.635163 12 H 4.397937 4.510130 3.854683 5.433851 4.249752 13 H 4.512884 4.982618 3.714762 5.356340 4.443882 14 H 3.168123 3.419200 2.351988 4.087646 3.532144 15 C 2.522312 2.736563 3.489803 2.769117 1.530893 16 H 3.475814 3.778905 4.341101 3.720291 2.179903 17 H 2.843065 2.618434 3.825250 3.246515 2.167471 18 H 2.677188 2.940127 3.712332 2.473319 2.156525 19 O 2.460545 3.396037 2.810475 2.655829 1.442704 20 O 2.773092 3.814752 2.545542 3.023007 2.339640 21 O 3.728477 3.952608 4.128935 4.535544 2.404600 22 O 4.795871 4.845952 5.023040 5.733098 3.691811 23 H 5.501127 5.663422 5.727096 6.373200 4.251042 6 7 8 9 10 6 C 0.000000 7 H 1.101423 0.000000 8 C 1.519647 2.165463 0.000000 9 H 2.223152 3.064953 1.397678 0.000000 10 H 2.181134 2.935429 1.092056 1.910916 0.000000 11 C 2.612519 2.671610 1.509174 2.360181 2.202670 12 H 2.960233 2.727937 2.154078 3.318280 2.609606 13 H 3.535632 3.742058 2.163609 2.638223 2.517539 14 H 2.862342 2.698675 2.175807 2.668802 3.111308 15 C 2.586794 2.968321 3.908591 3.819293 4.441480 16 H 2.889921 3.472882 4.124068 4.058133 4.394891 17 H 2.787251 2.772881 4.271070 4.479584 4.854995 18 H 3.526041 3.879517 4.723189 4.378115 5.311876 19 O 2.439537 3.355882 2.816731 1.979807 3.251311 20 O 2.875176 3.732609 2.498232 1.161562 2.976745 21 O 1.430134 2.055131 2.439980 3.157772 2.480662 22 O 2.313842 2.466324 2.858752 3.991096 2.662352 23 H 2.985681 3.356477 3.317230 4.322095 2.804866 11 12 13 14 15 11 C 0.000000 12 H 1.101848 0.000000 13 H 1.095515 1.771608 0.000000 14 H 1.095955 1.769684 1.773664 0.000000 15 C 5.026200 5.476658 5.895720 4.942540 0.000000 16 H 5.433119 5.844874 6.240725 5.550117 1.091967 17 H 5.219183 5.478551 6.199748 5.082238 1.094614 18 H 5.772836 6.326190 6.588461 5.552692 1.094838 19 O 4.035067 4.846645 4.554471 4.096640 2.344850 20 O 3.399109 4.398217 3.633457 3.452238 3.631973 21 O 3.700843 3.822464 4.528193 4.175693 2.689794 22 O 3.743609 3.456236 4.536297 4.402067 4.037766 23 H 4.323247 4.085700 4.961985 5.103756 4.519717 16 17 18 19 20 16 H 0.000000 17 H 1.771596 0.000000 18 H 1.779978 1.779967 0.000000 19 O 2.526594 3.310038 2.656127 0.000000 20 O 3.909510 4.477305 3.915812 1.421675 0.000000 21 O 2.464515 2.824589 3.760005 2.986335 3.744755 22 O 3.834331 3.913384 5.129000 4.332803 4.834982 23 H 4.096040 4.523771 5.590995 4.630774 5.138153 21 22 23 21 O 0.000000 22 O 1.464740 0.000000 23 H 1.888260 0.974061 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 6 0 -1.716253 0.481540 1.303105 2 1 0 -1.518689 0.048418 2.290013 3 1 0 -1.370463 1.516838 1.297418 4 1 0 -2.798060 0.489150 1.135410 5 6 0 -1.047700 -0.369049 0.215911 6 6 0 0.522484 -0.241887 0.314985 7 1 0 0.783601 -0.309316 1.382882 8 6 0 1.071014 1.042344 -0.284343 9 1 0 -0.076698 1.488600 -0.945491 10 1 0 1.714546 0.853998 -1.146305 11 6 0 1.550646 2.138301 0.635677 12 1 0 2.469412 1.823336 1.155999 13 1 0 1.785061 3.052175 0.078867 14 1 0 0.811154 2.389130 1.404673 15 6 0 -1.526019 -1.821317 0.291810 16 1 0 -1.186659 -2.396866 -0.571886 17 1 0 -1.137680 -2.299985 1.196381 18 1 0 -2.620186 -1.840792 0.324831 19 8 0 -1.438055 0.060005 -1.105047 20 8 0 -1.199373 1.454832 -1.241611 21 8 0 1.053903 -1.396946 -0.339779 22 8 0 2.481173 -1.429468 -0.012204 23 1 0 2.838439 -1.701655 -0.876536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4758536 1.1653290 0.8554547 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 614.8957872203 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 = 614.8801252373 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) = -537.134192022 A.U. after 19 cycles NFock= 19 Conv=0.36D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 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 0.11749920D+03 **** Warning!!: The largest beta MO coefficient is 0.11998126D+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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.49D-01 9.43D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.12D-02 1.54D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.32D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-05 5.24D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.54D-07 3.88D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.07D-09 5.54D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.14D-11 3.89D-07. 54 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.21D-13 2.60D-08. 17 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-14 5.45D-09. 9 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.27D-15 3.32D-09. 9 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 4.23D-14 8.65D-09. 1 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.60D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-15 Solved reduced A of dimension 552 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32435 -19.32190 -19.31256 -19.30246 -10.36856 Alpha occ. eigenvalues -- -10.36224 -10.32085 -10.29794 -10.28595 -10.28381 Alpha occ. eigenvalues -- -1.23193 -1.22212 -1.03639 -0.99208 -0.90754 Alpha occ. eigenvalues -- -0.86634 -0.79780 -0.78816 -0.70976 -0.68167 Alpha occ. eigenvalues -- -0.63176 -0.59532 -0.59028 -0.57394 -0.55366 Alpha occ. eigenvalues -- -0.53920 -0.52688 -0.51435 -0.50827 -0.48669 Alpha occ. eigenvalues -- -0.47875 -0.47272 -0.46908 -0.46266 -0.44777 Alpha occ. eigenvalues -- -0.42893 -0.42254 -0.40915 -0.35918 -0.34681 Alpha occ. eigenvalues -- -0.30205 Alpha virt. eigenvalues -- 0.02682 0.03316 0.03518 0.04194 0.04803 Alpha virt. eigenvalues -- 0.05274 0.05479 0.06003 0.06387 0.07266 Alpha virt. eigenvalues -- 0.07530 0.07797 0.08347 0.08684 0.10022 Alpha virt. eigenvalues -- 0.10922 0.11059 0.11560 0.11930 0.12262 Alpha virt. eigenvalues -- 0.12480 0.12738 0.13158 0.13702 0.14242 Alpha virt. eigenvalues -- 0.14314 0.14484 0.14802 0.15235 0.15907 Alpha virt. eigenvalues -- 0.16530 0.16758 0.17073 0.17484 0.17717 Alpha virt. eigenvalues -- 0.18289 0.18674 0.19838 0.20173 0.21045 Alpha virt. eigenvalues -- 0.21349 0.21860 0.21917 0.22765 0.23161 Alpha virt. eigenvalues -- 0.23851 0.24687 0.24965 0.25304 0.26038 Alpha virt. eigenvalues -- 0.26308 0.26445 0.26858 0.27015 0.27319 Alpha virt. eigenvalues -- 0.27902 0.28356 0.28652 0.28971 0.29393 Alpha virt. eigenvalues -- 0.30718 0.31198 0.31503 0.31684 0.32562 Alpha virt. eigenvalues -- 0.32781 0.33222 0.33250 0.33841 0.34672 Alpha virt. eigenvalues -- 0.35111 0.35747 0.36334 0.36458 0.36698 Alpha virt. eigenvalues -- 0.37004 0.37778 0.38023 0.38322 0.38665 Alpha virt. eigenvalues -- 0.39337 0.39771 0.39962 0.40246 0.40950 Alpha virt. eigenvalues -- 0.40996 0.41587 0.41671 0.42113 0.43151 Alpha virt. eigenvalues -- 0.43508 0.43783 0.44000 0.44650 0.45510 Alpha virt. eigenvalues -- 0.45647 0.46036 0.46383 0.46645 0.47119 Alpha virt. eigenvalues -- 0.47243 0.47964 0.48728 0.48825 0.49423 Alpha virt. eigenvalues -- 0.49722 0.50429 0.50837 0.51952 0.52091 Alpha virt. eigenvalues -- 0.52709 0.52979 0.53693 0.53926 0.54022 Alpha virt. eigenvalues -- 0.54711 0.55106 0.55789 0.56554 0.57104 Alpha virt. eigenvalues -- 0.57578 0.58023 0.58439 0.59111 0.59363 Alpha virt. eigenvalues -- 0.59673 0.60200 0.60671 0.61762 0.62064 Alpha virt. eigenvalues -- 0.62948 0.63093 0.63417 0.64066 0.64317 Alpha virt. eigenvalues -- 0.64888 0.66170 0.66659 0.66956 0.67443 Alpha virt. eigenvalues -- 0.68622 0.69071 0.69789 0.70517 0.70790 Alpha virt. eigenvalues -- 0.72140 0.72482 0.73139 0.73985 0.74663 Alpha virt. eigenvalues -- 0.75452 0.75921 0.76672 0.77325 0.77550 Alpha virt. eigenvalues -- 0.77790 0.78572 0.79410 0.80343 0.80773 Alpha virt. eigenvalues -- 0.81328 0.81638 0.82783 0.82846 0.83728 Alpha virt. eigenvalues -- 0.84001 0.84732 0.85330 0.85595 0.86148 Alpha virt. eigenvalues -- 0.86653 0.87821 0.88565 0.88919 0.89418 Alpha virt. eigenvalues -- 0.90110 0.90644 0.90870 0.91264 0.91870 Alpha virt. eigenvalues -- 0.92836 0.93132 0.93434 0.94012 0.94746 Alpha virt. eigenvalues -- 0.95057 0.95829 0.96046 0.96479 0.97541 Alpha virt. eigenvalues -- 0.97848 0.97944 0.98622 0.99071 1.00161 Alpha virt. eigenvalues -- 1.00299 1.01170 1.01677 1.02604 1.03340 Alpha virt. eigenvalues -- 1.03432 1.04119 1.04208 1.05170 1.05363 Alpha virt. eigenvalues -- 1.06716 1.06800 1.07926 1.08340 1.08600 Alpha virt. eigenvalues -- 1.09204 1.09833 1.10665 1.11568 1.12171 Alpha virt. eigenvalues -- 1.12658 1.13245 1.13899 1.14429 1.14765 Alpha virt. eigenvalues -- 1.15578 1.16038 1.16312 1.16837 1.17288 Alpha virt. eigenvalues -- 1.18865 1.19179 1.20860 1.20946 1.21858 Alpha virt. eigenvalues -- 1.22231 1.23149 1.24070 1.24341 1.24868 Alpha virt. eigenvalues -- 1.25924 1.26071 1.26745 1.27137 1.28100 Alpha virt. eigenvalues -- 1.29308 1.29971 1.30501 1.31292 1.32185 Alpha virt. eigenvalues -- 1.32564 1.34365 1.34836 1.35271 1.35964 Alpha virt. eigenvalues -- 1.36108 1.36736 1.37624 1.38131 1.39313 Alpha virt. eigenvalues -- 1.39763 1.40383 1.41413 1.41775 1.42514 Alpha virt. eigenvalues -- 1.43422 1.44456 1.45255 1.45689 1.46396 Alpha virt. eigenvalues -- 1.46766 1.47959 1.48522 1.49102 1.49588 Alpha virt. eigenvalues -- 1.50010 1.50779 1.51956 1.52627 1.52931 Alpha virt. eigenvalues -- 1.53414 1.55000 1.55249 1.55869 1.56213 Alpha virt. eigenvalues -- 1.56912 1.57141 1.57761 1.58857 1.59508 Alpha virt. eigenvalues -- 1.60101 1.60699 1.61335 1.61817 1.62064 Alpha virt. eigenvalues -- 1.62486 1.62998 1.63183 1.64923 1.65388 Alpha virt. eigenvalues -- 1.65461 1.65945 1.66433 1.66958 1.67861 Alpha virt. eigenvalues -- 1.69877 1.70212 1.70935 1.71456 1.72215 Alpha virt. eigenvalues -- 1.73015 1.73696 1.74367 1.74641 1.75704 Alpha virt. eigenvalues -- 1.76637 1.77107 1.77606 1.78198 1.78686 Alpha virt. eigenvalues -- 1.78903 1.79227 1.80527 1.81432 1.81806 Alpha virt. eigenvalues -- 1.82305 1.82986 1.83998 1.84281 1.86446 Alpha virt. eigenvalues -- 1.86946 1.87335 1.88504 1.88905 1.90267 Alpha virt. eigenvalues -- 1.90576 1.92071 1.92643 1.93985 1.94552 Alpha virt. eigenvalues -- 1.95337 1.95786 1.97982 1.98580 1.99224 Alpha virt. eigenvalues -- 2.00000 2.00704 2.01490 2.02776 2.03031 Alpha virt. eigenvalues -- 2.03602 2.04484 2.05440 2.06663 2.08527 Alpha virt. eigenvalues -- 2.08984 2.10537 2.11478 2.12018 2.12244 Alpha virt. eigenvalues -- 2.12956 2.13760 2.14261 2.15382 2.15888 Alpha virt. eigenvalues -- 2.17489 2.18686 2.18957 2.19687 2.20647 Alpha virt. eigenvalues -- 2.21429 2.22321 2.23705 2.24791 2.26248 Alpha virt. eigenvalues -- 2.27149 2.28117 2.28943 2.30302 2.31994 Alpha virt. eigenvalues -- 2.32828 2.33397 2.33748 2.34305 2.36686 Alpha virt. eigenvalues -- 2.37199 2.38130 2.39838 2.41187 2.41741 Alpha virt. eigenvalues -- 2.42541 2.42629 2.43408 2.45131 2.45569 Alpha virt. eigenvalues -- 2.47353 2.49279 2.49550 2.52670 2.54117 Alpha virt. eigenvalues -- 2.56678 2.56802 2.58467 2.60209 2.61007 Alpha virt. eigenvalues -- 2.61589 2.63629 2.65573 2.66914 2.68073 Alpha virt. eigenvalues -- 2.70083 2.70930 2.72693 2.74051 2.75786 Alpha virt. eigenvalues -- 2.76754 2.77614 2.79174 2.79743 2.81187 Alpha virt. eigenvalues -- 2.84956 2.85329 2.87633 2.89220 2.90761 Alpha virt. eigenvalues -- 2.92076 2.95581 2.96989 2.97973 2.98861 Alpha virt. eigenvalues -- 3.00013 3.01470 3.02317 3.05228 3.07339 Alpha virt. eigenvalues -- 3.09107 3.10914 3.13497 3.14952 3.16339 Alpha virt. eigenvalues -- 3.17694 3.20157 3.23849 3.24139 3.25732 Alpha virt. eigenvalues -- 3.27390 3.27658 3.28450 3.30217 3.32070 Alpha virt. eigenvalues -- 3.33430 3.34176 3.36110 3.36659 3.39697 Alpha virt. eigenvalues -- 3.39807 3.41820 3.43821 3.44253 3.44688 Alpha virt. eigenvalues -- 3.45660 3.47820 3.48377 3.48924 3.49430 Alpha virt. eigenvalues -- 3.50415 3.51797 3.53652 3.54447 3.55155 Alpha virt. eigenvalues -- 3.56451 3.57499 3.58303 3.59119 3.59966 Alpha virt. eigenvalues -- 3.60366 3.61202 3.62782 3.63592 3.65019 Alpha virt. eigenvalues -- 3.67074 3.67912 3.68520 3.69243 3.70094 Alpha virt. eigenvalues -- 3.71418 3.72200 3.73093 3.74713 3.75910 Alpha virt. eigenvalues -- 3.76215 3.77036 3.77756 3.78857 3.79840 Alpha virt. eigenvalues -- 3.82173 3.83107 3.83935 3.84119 3.84706 Alpha virt. eigenvalues -- 3.86308 3.88881 3.90930 3.91361 3.92223 Alpha virt. eigenvalues -- 3.92561 3.94879 3.95601 3.96002 3.96907 Alpha virt. eigenvalues -- 3.97619 3.98936 3.99617 4.00642 4.01311 Alpha virt. eigenvalues -- 4.03326 4.04594 4.05797 4.06348 4.07431 Alpha virt. eigenvalues -- 4.08349 4.09743 4.10844 4.12276 4.13161 Alpha virt. eigenvalues -- 4.13494 4.13915 4.16733 4.17391 4.17582 Alpha virt. eigenvalues -- 4.19943 4.20493 4.20932 4.22173 4.23809 Alpha virt. eigenvalues -- 4.24813 4.25861 4.26615 4.28494 4.29072 Alpha virt. eigenvalues -- 4.32064 4.33012 4.33667 4.35691 4.36403 Alpha virt. eigenvalues -- 4.38886 4.39747 4.41443 4.42859 4.43699 Alpha virt. eigenvalues -- 4.45398 4.45647 4.47389 4.49234 4.51170 Alpha virt. eigenvalues -- 4.52131 4.52900 4.54199 4.55577 4.56044 Alpha virt. eigenvalues -- 4.57964 4.58184 4.59556 4.61186 4.62677 Alpha virt. eigenvalues -- 4.63695 4.64592 4.66779 4.67695 4.68468 Alpha virt. eigenvalues -- 4.69104 4.70323 4.71252 4.72683 4.74216 Alpha virt. eigenvalues -- 4.75645 4.77496 4.79251 4.80457 4.83039 Alpha virt. eigenvalues -- 4.84812 4.86878 4.88932 4.89426 4.90631 Alpha virt. eigenvalues -- 4.91471 4.93642 4.96236 4.97024 4.98059 Alpha virt. eigenvalues -- 4.99257 4.99527 5.02074 5.02746 5.04328 Alpha virt. eigenvalues -- 5.05308 5.05537 5.06868 5.07737 5.10067 Alpha virt. eigenvalues -- 5.10677 5.11910 5.13116 5.15037 5.15490 Alpha virt. eigenvalues -- 5.17626 5.18182 5.18982 5.19719 5.22662 Alpha virt. eigenvalues -- 5.23630 5.24809 5.25795 5.27266 5.29290 Alpha virt. eigenvalues -- 5.31246 5.32836 5.33919 5.34966 5.36988 Alpha virt. eigenvalues -- 5.38705 5.40025 5.42132 5.44326 5.46331 Alpha virt. eigenvalues -- 5.47233 5.50308 5.50670 5.52003 5.52851 Alpha virt. eigenvalues -- 5.56496 5.58300 5.60825 5.62769 5.63824 Alpha virt. eigenvalues -- 5.64483 5.68007 5.72863 5.74656 5.80436 Alpha virt. eigenvalues -- 5.82188 5.83174 5.84176 5.85296 5.90004 Alpha virt. eigenvalues -- 5.91667 5.94483 5.96706 5.98182 6.00725 Alpha virt. eigenvalues -- 6.04745 6.07308 6.09414 6.11840 6.14009 Alpha virt. eigenvalues -- 6.18676 6.29681 6.30202 6.35408 6.38060 Alpha virt. eigenvalues -- 6.39647 6.43286 6.45915 6.51799 6.52789 Alpha virt. eigenvalues -- 6.54677 6.56744 6.57012 6.59579 6.61733 Alpha virt. eigenvalues -- 6.62925 6.66135 6.68493 6.69837 6.71468 Alpha virt. eigenvalues -- 6.74266 6.75757 6.77389 6.78841 6.81560 Alpha virt. eigenvalues -- 6.84133 6.86321 6.91945 6.92568 6.95845 Alpha virt. eigenvalues -- 6.99047 6.99507 7.03505 7.05504 7.07888 Alpha virt. eigenvalues -- 7.09679 7.11782 7.13767 7.15573 7.17768 Alpha virt. eigenvalues -- 7.19197 7.22540 7.27658 7.37390 7.39527 Alpha virt. eigenvalues -- 7.45540 7.52854 7.54418 7.56024 7.62567 Alpha virt. eigenvalues -- 7.71612 7.86539 7.93348 7.97915 8.06217 Alpha virt. eigenvalues -- 8.10006 8.34537 8.46552 14.41325 15.05823 Alpha virt. eigenvalues -- 15.57439 15.75308 17.09657 17.58030 18.03787 Alpha virt. eigenvalues -- 18.40272 18.82952 19.47841 Beta occ. eigenvalues -- -19.32414 -19.32188 -19.31121 -19.29294 -10.36810 Beta occ. eigenvalues -- -10.36244 -10.31274 -10.29817 -10.28596 -10.28382 Beta occ. eigenvalues -- -1.23069 -1.21177 -1.03469 -0.97743 -0.89600 Beta occ. eigenvalues -- -0.85952 -0.79718 -0.78557 -0.69618 -0.67274 Beta occ. eigenvalues -- -0.63079 -0.59215 -0.57839 -0.56724 -0.54963 Beta occ. eigenvalues -- -0.53461 -0.51513 -0.50817 -0.49757 -0.48353 Beta occ. eigenvalues -- -0.47822 -0.46799 -0.46323 -0.45895 -0.44166 Beta occ. eigenvalues -- -0.42327 -0.41850 -0.39059 -0.35541 -0.33291 Beta virt. eigenvalues -- -0.04057 0.02770 0.03366 0.03583 0.04346 Beta virt. eigenvalues -- 0.04854 0.05336 0.05590 0.06063 0.06573 Beta virt. eigenvalues -- 0.07349 0.07567 0.07837 0.08479 0.08749 Beta virt. eigenvalues -- 0.10184 0.11004 0.11112 0.11651 0.12052 Beta virt. eigenvalues -- 0.12394 0.12570 0.12923 0.13225 0.13813 Beta virt. eigenvalues -- 0.14366 0.14441 0.14574 0.14904 0.15352 Beta virt. eigenvalues -- 0.16003 0.16594 0.16851 0.17122 0.17577 Beta virt. eigenvalues -- 0.17821 0.18387 0.18785 0.19988 0.20288 Beta virt. eigenvalues -- 0.21121 0.21517 0.22047 0.22086 0.22965 Beta virt. eigenvalues -- 0.23356 0.23925 0.24826 0.25034 0.25448 Beta virt. eigenvalues -- 0.26256 0.26456 0.26672 0.26962 0.27206 Beta virt. eigenvalues -- 0.27448 0.28177 0.28446 0.28726 0.29148 Beta virt. eigenvalues -- 0.29534 0.30832 0.31291 0.31613 0.31815 Beta virt. eigenvalues -- 0.32656 0.33118 0.33317 0.33377 0.34004 Beta virt. eigenvalues -- 0.34743 0.35164 0.35824 0.36518 0.36607 Beta virt. eigenvalues -- 0.36813 0.37097 0.37874 0.38228 0.38607 Beta virt. eigenvalues -- 0.38897 0.39446 0.39826 0.40169 0.40557 Beta virt. eigenvalues -- 0.41017 0.41351 0.41683 0.41825 0.42349 Beta virt. eigenvalues -- 0.43298 0.43633 0.43975 0.44130 0.44724 Beta virt. eigenvalues -- 0.45547 0.45785 0.46096 0.46467 0.46783 Beta virt. eigenvalues -- 0.47182 0.47554 0.48059 0.48807 0.48976 Beta virt. eigenvalues -- 0.49638 0.49783 0.50525 0.50943 0.52035 Beta virt. eigenvalues -- 0.52197 0.52876 0.53070 0.53778 0.53981 Beta virt. eigenvalues -- 0.54257 0.54843 0.55256 0.55906 0.56976 Beta virt. eigenvalues -- 0.57214 0.57794 0.58118 0.58558 0.59165 Beta virt. eigenvalues -- 0.59489 0.59876 0.60324 0.60741 0.61802 Beta virt. eigenvalues -- 0.62142 0.63001 0.63126 0.63568 0.64151 Beta virt. eigenvalues -- 0.64459 0.65023 0.66248 0.66707 0.67184 Beta virt. eigenvalues -- 0.67473 0.68703 0.69121 0.69966 0.70550 Beta virt. eigenvalues -- 0.70907 0.72229 0.72533 0.73227 0.74076 Beta virt. eigenvalues -- 0.74767 0.75497 0.75966 0.76713 0.77373 Beta virt. eigenvalues -- 0.77635 0.77927 0.78627 0.79451 0.80424 Beta virt. eigenvalues -- 0.80850 0.81365 0.81757 0.82874 0.82900 Beta virt. eigenvalues -- 0.83764 0.84071 0.84774 0.85403 0.85650 Beta virt. eigenvalues -- 0.86250 0.86726 0.87888 0.88652 0.88956 Beta virt. eigenvalues -- 0.89490 0.90192 0.90786 0.91042 0.91310 Beta virt. eigenvalues -- 0.91996 0.92898 0.93300 0.93530 0.94098 Beta virt. eigenvalues -- 0.94794 0.95142 0.95948 0.96107 0.96572 Beta virt. eigenvalues -- 0.97627 0.97914 0.98004 0.98668 0.99177 Beta virt. eigenvalues -- 1.00400 1.00465 1.01264 1.01767 1.02762 Beta virt. eigenvalues -- 1.03436 1.03617 1.04153 1.04275 1.05239 Beta virt. eigenvalues -- 1.05516 1.06840 1.06867 1.07953 1.08423 Beta virt. eigenvalues -- 1.08755 1.09308 1.10049 1.10727 1.11635 Beta virt. eigenvalues -- 1.12230 1.12693 1.13312 1.14030 1.14473 Beta virt. eigenvalues -- 1.14834 1.15605 1.16185 1.16501 1.16875 Beta virt. eigenvalues -- 1.17336 1.18967 1.19308 1.20907 1.21011 Beta virt. eigenvalues -- 1.21883 1.22351 1.23180 1.24101 1.24517 Beta virt. eigenvalues -- 1.24918 1.25978 1.26201 1.26819 1.27202 Beta virt. eigenvalues -- 1.28178 1.29335 1.30121 1.30567 1.31326 Beta virt. eigenvalues -- 1.32240 1.32583 1.34441 1.34876 1.35289 Beta virt. eigenvalues -- 1.36104 1.36235 1.36865 1.37659 1.38182 Beta virt. eigenvalues -- 1.39366 1.39792 1.40433 1.41477 1.41868 Beta virt. eigenvalues -- 1.42701 1.43478 1.44561 1.45315 1.45807 Beta virt. eigenvalues -- 1.46486 1.46833 1.48030 1.48613 1.49134 Beta virt. eigenvalues -- 1.49785 1.50095 1.50829 1.52221 1.52718 Beta virt. eigenvalues -- 1.53023 1.53533 1.55145 1.55295 1.56050 Beta virt. eigenvalues -- 1.56279 1.57103 1.57304 1.57990 1.58991 Beta virt. eigenvalues -- 1.59582 1.60268 1.60778 1.61519 1.61921 Beta virt. eigenvalues -- 1.62179 1.62597 1.63271 1.63392 1.65018 Beta virt. eigenvalues -- 1.65462 1.65552 1.66101 1.66521 1.67179 Beta virt. eigenvalues -- 1.67927 1.69999 1.70329 1.71056 1.71594 Beta virt. eigenvalues -- 1.72363 1.73112 1.73816 1.74460 1.74719 Beta virt. eigenvalues -- 1.75888 1.76766 1.77184 1.77962 1.78297 Beta virt. eigenvalues -- 1.78790 1.79047 1.79647 1.80603 1.81532 Beta virt. eigenvalues -- 1.81939 1.82417 1.83140 1.84120 1.84345 Beta virt. eigenvalues -- 1.86588 1.87069 1.87465 1.88663 1.89068 Beta virt. eigenvalues -- 1.90453 1.90751 1.92242 1.92721 1.94091 Beta virt. eigenvalues -- 1.94699 1.95524 1.95959 1.98162 1.98727 Beta virt. eigenvalues -- 1.99411 2.00229 2.00851 2.01607 2.02903 Beta virt. eigenvalues -- 2.03236 2.03743 2.04640 2.05545 2.06979 Beta virt. eigenvalues -- 2.08699 2.09188 2.10634 2.11607 2.12096 Beta virt. eigenvalues -- 2.12330 2.13113 2.13893 2.14474 2.15555 Beta virt. eigenvalues -- 2.16056 2.17778 2.18881 2.19217 2.19803 Beta virt. eigenvalues -- 2.20924 2.21541 2.22538 2.24060 2.24914 Beta virt. eigenvalues -- 2.26429 2.27367 2.28621 2.29067 2.30408 Beta virt. eigenvalues -- 2.32164 2.33053 2.33528 2.33918 2.34459 Beta virt. eigenvalues -- 2.36835 2.37410 2.38319 2.39961 2.41571 Beta virt. eigenvalues -- 2.41931 2.42778 2.42891 2.43630 2.45365 Beta virt. eigenvalues -- 2.45784 2.47677 2.49476 2.49649 2.52784 Beta virt. eigenvalues -- 2.54329 2.56851 2.56927 2.58620 2.60793 Beta virt. eigenvalues -- 2.61169 2.61954 2.64045 2.65955 2.67178 Beta virt. eigenvalues -- 2.68250 2.70188 2.71068 2.72893 2.74236 Beta virt. eigenvalues -- 2.75933 2.76860 2.77880 2.79334 2.79980 Beta virt. eigenvalues -- 2.81450 2.85238 2.85583 2.87870 2.89433 Beta virt. eigenvalues -- 2.91144 2.92378 2.95724 2.97251 2.98330 Beta virt. eigenvalues -- 2.99039 3.00253 3.01966 3.02578 3.05581 Beta virt. eigenvalues -- 3.07627 3.09363 3.11157 3.13625 3.15095 Beta virt. eigenvalues -- 3.16575 3.17897 3.20297 3.24252 3.24540 Beta virt. eigenvalues -- 3.25860 3.27535 3.27941 3.28592 3.30402 Beta virt. eigenvalues -- 3.32273 3.33927 3.34343 3.36276 3.36820 Beta virt. eigenvalues -- 3.40038 3.40213 3.42106 3.44008 3.44399 Beta virt. eigenvalues -- 3.45242 3.46146 3.47984 3.48628 3.49087 Beta virt. eigenvalues -- 3.49640 3.50717 3.52134 3.53791 3.54578 Beta virt. eigenvalues -- 3.55259 3.56724 3.58180 3.58529 3.59465 Beta virt. eigenvalues -- 3.60205 3.60602 3.61855 3.63082 3.63746 Beta virt. eigenvalues -- 3.65394 3.67276 3.68064 3.68806 3.69492 Beta virt. eigenvalues -- 3.70335 3.71650 3.72423 3.73263 3.75290 Beta virt. eigenvalues -- 3.76096 3.76481 3.77325 3.77896 3.79201 Beta virt. eigenvalues -- 3.80064 3.82256 3.83559 3.84274 3.84509 Beta virt. eigenvalues -- 3.85061 3.86647 3.89241 3.91191 3.91562 Beta virt. eigenvalues -- 3.92431 3.92935 3.95044 3.95701 3.96247 Beta virt. eigenvalues -- 3.97322 3.97700 3.99219 3.99746 4.00931 Beta virt. eigenvalues -- 4.01556 4.03666 4.04842 4.06101 4.06486 Beta virt. eigenvalues -- 4.07629 4.08640 4.10088 4.11049 4.12473 Beta virt. eigenvalues -- 4.13412 4.13843 4.14312 4.16923 4.17753 Beta virt. eigenvalues -- 4.17825 4.20120 4.20935 4.21411 4.22428 Beta virt. eigenvalues -- 4.24065 4.25066 4.26106 4.26809 4.28873 Beta virt. eigenvalues -- 4.29294 4.32367 4.33373 4.33875 4.36173 Beta virt. eigenvalues -- 4.36865 4.38988 4.40168 4.41605 4.43183 Beta virt. eigenvalues -- 4.43855 4.45654 4.45952 4.47584 4.49360 Beta virt. eigenvalues -- 4.51307 4.52314 4.53438 4.54394 4.55852 Beta virt. eigenvalues -- 4.56183 4.58116 4.58340 4.59712 4.61693 Beta virt. eigenvalues -- 4.62869 4.63808 4.64832 4.67103 4.67914 Beta virt. eigenvalues -- 4.68618 4.69360 4.70462 4.71412 4.73011 Beta virt. eigenvalues -- 4.74398 4.75659 4.77822 4.79345 4.80602 Beta virt. eigenvalues -- 4.83191 4.85105 4.87064 4.89177 4.89737 Beta virt. eigenvalues -- 4.90921 4.91720 4.93856 4.96409 4.97518 Beta virt. eigenvalues -- 4.98489 4.99397 4.99791 5.02200 5.02898 Beta virt. eigenvalues -- 5.04481 5.05469 5.05807 5.07179 5.07991 Beta virt. eigenvalues -- 5.10337 5.10816 5.12158 5.13286 5.15257 Beta virt. eigenvalues -- 5.15679 5.17811 5.18280 5.19229 5.19968 Beta virt. eigenvalues -- 5.23000 5.23934 5.24986 5.26028 5.27495 Beta virt. eigenvalues -- 5.29454 5.31521 5.32973 5.34184 5.35137 Beta virt. eigenvalues -- 5.37145 5.38839 5.40255 5.42355 5.44452 Beta virt. eigenvalues -- 5.46564 5.47689 5.50399 5.50930 5.52381 Beta virt. eigenvalues -- 5.52992 5.56608 5.58651 5.61228 5.63050 Beta virt. eigenvalues -- 5.64124 5.64739 5.68337 5.73365 5.75171 Beta virt. eigenvalues -- 5.80882 5.82418 5.83562 5.84630 5.85696 Beta virt. eigenvalues -- 5.90126 5.91792 5.94577 5.97016 5.98328 Beta virt. eigenvalues -- 6.00842 6.04834 6.07449 6.09553 6.12069 Beta virt. eigenvalues -- 6.14199 6.18836 6.30086 6.30709 6.35687 Beta virt. eigenvalues -- 6.38521 6.40283 6.43551 6.46392 6.52069 Beta virt. eigenvalues -- 6.53277 6.54873 6.56864 6.57513 6.59704 Beta virt. eigenvalues -- 6.62007 6.63203 6.66936 6.68776 6.70155 Beta virt. eigenvalues -- 6.71592 6.75317 6.76014 6.77599 6.79025 Beta virt. eigenvalues -- 6.81949 6.84233 6.86450 6.92086 6.93851 Beta virt. eigenvalues -- 6.96339 6.99174 6.99638 7.04026 7.06164 Beta virt. eigenvalues -- 7.08842 7.10031 7.12787 7.14244 7.15965 Beta virt. eigenvalues -- 7.18313 7.19720 7.23328 7.29353 7.37540 Beta virt. eigenvalues -- 7.40732 7.46536 7.52966 7.54852 7.56969 Beta virt. eigenvalues -- 7.64130 7.71726 7.87367 7.93674 7.99781 Beta virt. eigenvalues -- 8.07708 8.10046 8.34577 8.47024 14.42505 Beta virt. eigenvalues -- 15.05908 15.57503 15.75497 17.10211 17.58106 Beta virt. eigenvalues -- 18.03812 18.40572 18.83347 19.47853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.814759 0.396403 0.391851 0.474678 -0.724608 0.042770 2 H 0.396403 0.392313 -0.026028 0.012390 0.033384 -0.017699 3 H 0.391851 -0.026028 0.443229 -0.024487 -0.127517 -0.061509 4 H 0.474678 0.012390 -0.024487 0.425893 -0.094018 0.048782 5 C -0.724608 0.033384 -0.127517 -0.094018 7.489854 -1.071620 6 C 0.042770 -0.017699 -0.061509 0.048782 -1.071620 7.349416 7 H 0.037138 -0.002577 -0.005373 -0.000168 0.042617 0.125030 8 C -0.083270 0.004167 0.009987 -0.009532 0.018952 -0.106886 9 H -0.010776 -0.002146 -0.008693 0.000359 0.015765 0.009870 10 H 0.011767 0.002317 0.005734 0.000875 -0.075698 -0.258725 11 C -0.015182 -0.000503 -0.014048 -0.000608 -0.026867 0.054563 12 H 0.000673 0.000179 -0.000380 -0.000018 -0.008136 -0.001520 13 H -0.003832 -0.000739 -0.004496 -0.000013 -0.006207 0.033948 14 H -0.002712 -0.000240 0.002330 -0.000006 0.027340 -0.056598 15 C -0.122571 -0.026673 0.033915 -0.038224 -0.673468 -0.092450 16 H 0.002608 0.002203 0.002363 -0.005451 -0.069146 -0.049783 17 H -0.015076 -0.004861 -0.002918 0.003783 -0.031017 -0.006240 18 H -0.003767 -0.006094 0.004785 -0.012281 -0.095925 -0.029629 19 O 0.132407 -0.012015 0.014988 -0.020420 -0.709423 0.185976 20 O -0.035028 0.001545 -0.002805 0.001198 -0.029400 0.068735 21 O 0.004670 -0.000531 0.005368 -0.002114 0.106984 -0.468685 22 O 0.004899 -0.000078 0.001008 0.000177 0.013716 -0.112261 23 H 0.000017 0.000152 -0.000026 -0.000044 -0.011825 -0.016508 7 8 9 10 11 12 1 C 0.037138 -0.083270 -0.010776 0.011767 -0.015182 0.000673 2 H -0.002577 0.004167 -0.002146 0.002317 -0.000503 0.000179 3 H -0.005373 0.009987 -0.008693 0.005734 -0.014048 -0.000380 4 H -0.000168 -0.009532 0.000359 0.000875 -0.000608 -0.000018 5 C 0.042617 0.018952 0.015765 -0.075698 -0.026867 -0.008136 6 C 0.125030 -0.106886 0.009870 -0.258725 0.054563 -0.001520 7 H 0.570351 -0.155588 -0.004312 -0.003586 0.034761 -0.015528 8 C -0.155588 6.660242 0.153561 0.286902 -0.134051 0.017398 9 H -0.004312 0.153561 0.396313 -0.051804 -0.000431 0.006646 10 H -0.003586 0.286902 -0.051804 0.918110 -0.176571 -0.010094 11 C 0.034761 -0.134051 -0.000431 -0.176571 6.018501 0.404889 12 H -0.015528 0.017398 0.006646 -0.010094 0.404889 0.365790 13 H 0.003860 -0.049227 -0.005604 -0.064528 0.498279 0.017908 14 H 0.003631 0.000386 -0.006757 0.019119 0.300059 -0.019407 15 C -0.013336 -0.037067 0.007377 0.000186 0.002695 0.001070 16 H 0.002990 -0.006095 0.000601 -0.003744 0.001667 -0.000012 17 H -0.006000 0.007372 0.001063 -0.001382 -0.001706 0.000134 18 H -0.001855 0.006819 -0.000269 0.000646 0.001465 0.000040 19 O 0.012396 0.065563 0.020960 0.024836 0.012424 -0.000292 20 O -0.012102 -0.212846 0.042944 -0.022885 0.010377 0.001572 21 O -0.027614 0.056868 0.008608 0.043912 -0.008181 -0.000535 22 O 0.001028 -0.036105 -0.002303 -0.005975 -0.004200 0.009645 23 H -0.005246 0.030972 0.000277 0.006890 -0.000188 0.000985 13 14 15 16 17 18 1 C -0.003832 -0.002712 -0.122571 0.002608 -0.015076 -0.003767 2 H -0.000739 -0.000240 -0.026673 0.002203 -0.004861 -0.006094 3 H -0.004496 0.002330 0.033915 0.002363 -0.002918 0.004785 4 H -0.000013 -0.000006 -0.038224 -0.005451 0.003783 -0.012281 5 C -0.006207 0.027340 -0.673468 -0.069146 -0.031017 -0.095925 6 C 0.033948 -0.056598 -0.092450 -0.049783 -0.006240 -0.029629 7 H 0.003860 0.003631 -0.013336 0.002990 -0.006000 -0.001855 8 C -0.049227 0.000386 -0.037067 -0.006095 0.007372 0.006819 9 H -0.005604 -0.006757 0.007377 0.000601 0.001063 -0.000269 10 H -0.064528 0.019119 0.000186 -0.003744 -0.001382 0.000646 11 C 0.498279 0.300059 0.002695 0.001667 -0.001706 0.001465 12 H 0.017908 -0.019407 0.001070 -0.000012 0.000134 0.000040 13 H 0.417287 -0.034669 0.000241 0.000206 0.000167 -0.000082 14 H -0.034669 0.408766 -0.001259 0.000092 -0.000754 0.000398 15 C 0.000241 -0.001259 7.036141 0.453241 0.363425 0.433024 16 H 0.000206 0.000092 0.453241 0.401651 -0.019381 -0.001692 17 H 0.000167 -0.000754 0.363425 -0.019381 0.417286 -0.013078 18 H -0.000082 0.000398 0.433024 -0.001692 -0.013078 0.451093 19 O 0.002400 -0.001025 0.031300 0.022043 0.006013 0.007596 20 O -0.003199 0.004220 -0.001655 -0.002161 -0.000124 -0.001642 21 O -0.005660 0.005387 0.038047 -0.004747 0.023690 0.011557 22 O 0.002175 -0.000770 -0.011530 0.002829 -0.010123 -0.000614 23 H 0.000276 -0.000511 0.001842 0.000164 -0.000086 0.000119 19 20 21 22 23 1 C 0.132407 -0.035028 0.004670 0.004899 0.000017 2 H -0.012015 0.001545 -0.000531 -0.000078 0.000152 3 H 0.014988 -0.002805 0.005368 0.001008 -0.000026 4 H -0.020420 0.001198 -0.002114 0.000177 -0.000044 5 C -0.709423 -0.029400 0.106984 0.013716 -0.011825 6 C 0.185976 0.068735 -0.468685 -0.112261 -0.016508 7 H 0.012396 -0.012102 -0.027614 0.001028 -0.005246 8 C 0.065563 -0.212846 0.056868 -0.036105 0.030972 9 H 0.020960 0.042944 0.008608 -0.002303 0.000277 10 H 0.024836 -0.022885 0.043912 -0.005975 0.006890 11 C 0.012424 0.010377 -0.008181 -0.004200 -0.000188 12 H -0.000292 0.001572 -0.000535 0.009645 0.000985 13 H 0.002400 -0.003199 -0.005660 0.002175 0.000276 14 H -0.001025 0.004220 0.005387 -0.000770 -0.000511 15 C 0.031300 -0.001655 0.038047 -0.011530 0.001842 16 H 0.022043 -0.002161 -0.004747 0.002829 0.000164 17 H 0.006013 -0.000124 0.023690 -0.010123 -0.000086 18 H 0.007596 -0.001642 0.011557 -0.000614 0.000119 19 O 9.112811 -0.261513 -0.023680 -0.001394 0.001970 20 O -0.261513 9.031242 0.013414 -0.001239 -0.000263 21 O -0.023680 0.013414 8.969412 -0.177915 0.045739 22 O -0.001394 -0.001239 -0.177915 8.484076 0.148100 23 H 0.001970 -0.000263 0.045739 0.148100 0.628556 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001347 0.000234 -0.000991 -0.000073 0.004326 0.008409 2 H 0.000234 0.002921 0.000914 -0.001202 0.003080 -0.004101 3 H -0.000991 0.000914 0.004138 -0.000393 -0.001095 -0.001114 4 H -0.000073 -0.001202 -0.000393 0.001916 -0.003048 0.002435 5 C 0.004326 0.003080 -0.001095 -0.003048 0.115866 -0.027392 6 C 0.008409 -0.004101 -0.001114 0.002435 -0.027392 0.002876 7 H -0.000256 -0.000565 -0.000093 -0.000022 -0.005248 0.015569 8 C -0.010135 0.003768 0.012392 -0.002503 0.023806 -0.084868 9 H -0.002438 -0.000952 -0.003976 0.000235 0.001960 -0.000749 10 H 0.001663 0.000466 0.001836 -0.000164 -0.002216 -0.002760 11 C 0.001289 -0.000382 -0.001308 0.000299 -0.004828 0.016846 12 H 0.000188 0.000013 -0.000070 0.000009 -0.000503 0.001890 13 H -0.000158 -0.000068 -0.000307 0.000005 0.000956 -0.000774 14 H 0.000334 -0.000204 -0.001939 0.000187 -0.000264 0.001394 15 C -0.004985 -0.002843 -0.001449 0.001542 -0.042310 0.021172 16 H -0.000646 -0.000207 -0.000175 0.000181 -0.008703 0.003836 17 H 0.000248 -0.000039 0.000083 -0.000268 0.004226 -0.003088 18 H 0.000324 0.000039 0.000233 0.000146 -0.003253 0.001712 19 O -0.005700 -0.000323 0.002263 -0.000050 -0.009483 -0.019169 20 O 0.007080 -0.000803 -0.005572 0.000852 -0.006187 0.036905 21 O -0.000249 -0.000018 0.000058 0.000150 -0.008815 0.000458 22 O -0.000052 -0.000006 -0.000048 0.000008 -0.002674 0.004344 23 H 0.000025 0.000013 0.000026 -0.000004 0.000251 -0.000676 7 8 9 10 11 12 1 C -0.000256 -0.010135 -0.002438 0.001663 0.001289 0.000188 2 H -0.000565 0.003768 -0.000952 0.000466 -0.000382 0.000013 3 H -0.000093 0.012392 -0.003976 0.001836 -0.001308 -0.000070 4 H -0.000022 -0.002503 0.000235 -0.000164 0.000299 0.000009 5 C -0.005248 0.023806 0.001960 -0.002216 -0.004828 -0.000503 6 C 0.015569 -0.084868 -0.000749 -0.002760 0.016846 0.001890 7 H 0.013548 -0.002744 0.001879 -0.001611 0.000821 0.000660 8 C -0.002744 0.856669 -0.034914 0.077084 -0.025377 -0.005413 9 H 0.001879 -0.034914 -0.093622 0.004303 0.004819 -0.000920 10 H -0.001611 0.077084 0.004303 -0.047508 -0.000226 0.001662 11 C 0.000821 -0.025377 0.004819 -0.000226 -0.004416 0.010704 12 H 0.000660 -0.005413 -0.000920 0.001662 0.010704 0.009272 13 H 0.000244 -0.010662 0.001536 -0.000891 0.005590 0.000142 14 H -0.000892 -0.000427 0.003979 -0.002445 -0.001006 0.002141 15 C 0.001155 -0.016438 0.001059 -0.002605 0.000954 0.000020 16 H 0.000108 -0.002188 0.000386 -0.000363 0.000142 0.000007 17 H -0.000171 0.000434 -0.000122 -0.000039 0.000121 -0.000003 18 H 0.000183 -0.000170 -0.000444 0.000053 -0.000029 0.000004 19 O -0.000710 0.047667 -0.006294 0.005864 -0.001722 -0.000339 20 O 0.001559 -0.164381 -0.009535 -0.017238 0.008572 0.001296 21 O -0.000504 -0.002934 -0.002376 0.004885 -0.000752 -0.000195 22 O -0.001163 -0.003911 0.000009 0.000262 0.000269 0.000081 23 H 0.000029 -0.000400 -0.000192 0.000226 0.000039 0.000012 13 14 15 16 17 18 1 C -0.000158 0.000334 -0.004985 -0.000646 0.000248 0.000324 2 H -0.000068 -0.000204 -0.002843 -0.000207 -0.000039 0.000039 3 H -0.000307 -0.001939 -0.001449 -0.000175 0.000083 0.000233 4 H 0.000005 0.000187 0.001542 0.000181 -0.000268 0.000146 5 C 0.000956 -0.000264 -0.042310 -0.008703 0.004226 -0.003253 6 C -0.000774 0.001394 0.021172 0.003836 -0.003088 0.001712 7 H 0.000244 -0.000892 0.001155 0.000108 -0.000171 0.000183 8 C -0.010662 -0.000427 -0.016438 -0.002188 0.000434 -0.000170 9 H 0.001536 0.003979 0.001059 0.000386 -0.000122 -0.000444 10 H -0.000891 -0.002445 -0.002605 -0.000363 -0.000039 0.000053 11 C 0.005590 -0.001006 0.000954 0.000142 0.000121 -0.000029 12 H 0.000142 0.002141 0.000020 0.000007 -0.000003 0.000004 13 H 0.003532 0.001273 0.000138 0.000026 0.000006 0.000001 14 H 0.001273 0.000967 0.000343 0.000024 0.000018 -0.000046 15 C 0.000138 0.000343 0.026854 0.004331 -0.001763 -0.000531 16 H 0.000026 0.000024 0.004331 0.001399 0.000273 -0.000824 17 H 0.000006 0.000018 -0.001763 0.000273 -0.000034 0.000312 18 H 0.000001 -0.000046 -0.000531 -0.000824 0.000312 0.000504 19 O -0.000475 -0.000274 0.004803 0.000144 0.000140 0.000753 20 O 0.001862 0.000875 0.009793 0.001237 -0.000178 0.000220 21 O -0.000033 -0.000003 0.002428 0.000294 -0.000300 0.000183 22 O -0.000034 0.000020 0.000707 -0.000013 -0.000033 -0.000001 23 H -0.000017 -0.000016 -0.000165 -0.000032 -0.000001 0.000003 19 20 21 22 23 1 C -0.005700 0.007080 -0.000249 -0.000052 0.000025 2 H -0.000323 -0.000803 -0.000018 -0.000006 0.000013 3 H 0.002263 -0.005572 0.000058 -0.000048 0.000026 4 H -0.000050 0.000852 0.000150 0.000008 -0.000004 5 C -0.009483 -0.006187 -0.008815 -0.002674 0.000251 6 C -0.019169 0.036905 0.000458 0.004344 -0.000676 7 H -0.000710 0.001559 -0.000504 -0.001163 0.000029 8 C 0.047667 -0.164381 -0.002934 -0.003911 -0.000400 9 H -0.006294 -0.009535 -0.002376 0.000009 -0.000192 10 H 0.005864 -0.017238 0.004885 0.000262 0.000226 11 C -0.001722 0.008572 -0.000752 0.000269 0.000039 12 H -0.000339 0.001296 -0.000195 0.000081 0.000012 13 H -0.000475 0.001862 -0.000033 -0.000034 -0.000017 14 H -0.000274 0.000875 -0.000003 0.000020 -0.000016 15 C 0.004803 0.009793 0.002428 0.000707 -0.000165 16 H 0.000144 0.001237 0.000294 -0.000013 -0.000032 17 H 0.000140 -0.000178 -0.000300 -0.000033 -0.000001 18 H 0.000753 0.000220 0.000183 -0.000001 0.000003 19 O 0.069750 -0.039696 0.002154 -0.000064 0.000076 20 O -0.039696 0.516885 -0.000459 0.000337 -0.000145 21 O 0.002154 -0.000459 0.012489 0.000871 0.000456 22 O -0.000064 0.000337 0.000871 0.001144 0.000129 23 H 0.000076 -0.000145 0.000456 0.000129 0.000060 Mulliken charges and spin densities: 1 2 1 C -1.297818 -0.002911 2 H 0.255132 -0.000265 3 H 0.362722 0.003414 4 H 0.239251 0.000239 5 C 2.006262 0.028453 6 C 0.431023 -0.026845 7 H 0.419482 0.021777 8 C -0.488522 0.654355 9 H 0.428751 -0.136368 10 H 0.353698 0.020237 11 C -0.957144 0.010421 12 H 0.228994 0.020657 13 H 0.201508 0.001892 14 H 0.352979 0.004041 15 C -1.384270 0.002209 16 H 0.269557 -0.000763 17 H 0.289813 -0.000176 18 H 0.249388 -0.000628 19 O -0.623924 0.049316 20 O -0.588384 0.343280 21 O -0.613994 0.007790 22 O -0.303144 0.000182 23 H 0.168639 -0.000303 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.440712 0.000477 5 C 2.006262 0.028453 6 C 0.850505 -0.005068 8 C -0.134823 0.674592 11 C -0.173664 0.037009 15 C -0.575513 0.000641 19 O -0.623924 0.049316 20 O -0.159633 0.206912 21 O -0.613994 0.007790 22 O -0.134505 -0.000121 APT charges: 1 1 C -2.266180 2 H 0.594187 3 H 0.523869 4 H 0.840708 5 C 1.533017 6 C -0.319449 7 H 0.730393 8 C -0.396822 9 H 0.453394 10 H 0.735323 11 C -2.313716 12 H 0.675644 13 H 0.830465 14 H 0.493182 15 C -2.573374 16 H 0.539049 17 H 0.585513 18 H 0.826522 19 O -0.372543 20 O -0.650835 21 O -0.352596 22 O -0.912873 23 H 0.797120 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.307415 5 C 1.533017 6 C 0.410944 8 C 0.338502 11 C -0.314425 15 C -0.622289 19 O -0.372543 20 O -0.197441 21 O -0.352596 22 O -0.115752 Electronic spatial extent (au): = 1538.7972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0627 Y= -0.0597 Z= 1.7824 Tot= 2.7268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0937 YY= -61.0892 ZZ= -62.4298 XY= 3.6123 XZ= -8.2370 YZ= 3.5125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7772 YY= -0.2183 ZZ= -1.5589 XY= 3.6123 XZ= -8.2370 YZ= 3.5125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7967 YYY= -4.2982 ZZZ= -4.3398 XYY= 9.0806 XXY= -10.9240 XXZ= -10.5354 XZZ= 12.0972 YZZ= -7.4222 YYZ= -5.1648 XYZ= 4.2321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.7388 YYYY= -721.4502 ZZZZ= -316.0099 XXXY= -45.7324 XXXZ= -41.0426 YYYX= -15.9740 YYYZ= 8.2299 ZZZX= -5.0406 ZZZY= 0.9225 XXYY= -259.1807 XXZZ= -197.1909 YYZZ= -171.5088 XXYZ= 26.6044 YYXZ= -17.8229 ZZXY= -11.3368 N-N= 6.148801252373D+02 E-N=-2.487624408086D+03 KE= 5.336586066548D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.775 1.558 105.609 6.459 -1.124 100.011 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00152 -1.71100 -0.61053 -0.57073 2 H(1) -0.00009 -0.40850 -0.14576 -0.13626 3 H(1) -0.00005 -0.23145 -0.08259 -0.07720 4 H(1) 0.00021 0.93932 0.33517 0.31332 5 C(13) 0.00346 3.88648 1.38679 1.29639 6 C(13) 0.00212 2.38707 0.85177 0.79624 7 H(1) 0.01149 51.35662 18.32532 17.13072 8 C(13) 0.07309 82.16307 29.31783 27.40665 9 H(1) -0.02439 -109.03335 -38.90581 -36.36961 10 H(1) -0.00447 -19.96505 -7.12403 -6.65962 11 C(13) -0.00892 -10.02484 -3.57711 -3.34393 12 H(1) 0.01864 83.31503 29.72887 27.79090 13 H(1) 0.00258 11.52583 4.11270 3.84460 14 H(1) 0.00381 17.03141 6.07723 5.68107 15 C(13) -0.00009 -0.10185 -0.03634 -0.03397 16 H(1) 0.00003 0.12472 0.04450 0.04160 17 H(1) -0.00017 -0.75523 -0.26948 -0.25192 18 H(1) 0.00037 1.64184 0.58585 0.54766 19 O(17) 0.01753 -10.62395 -3.79089 -3.54377 20 O(17) 0.02920 -17.69909 -6.31548 -5.90378 21 O(17) 0.00564 -3.42167 -1.22094 -1.14134 22 O(17) -0.00120 0.72523 0.25878 0.24191 23 H(1) 0.00002 0.09226 0.03292 0.03077 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000351 -0.003770 0.004121 2 Atom -0.000347 -0.002229 0.002576 3 Atom 0.000202 -0.005716 0.005514 4 Atom 0.001558 -0.002773 0.001215 5 Atom 0.044126 -0.021897 -0.022229 6 Atom -0.001397 -0.000312 0.001709 7 Atom -0.005900 0.000639 0.005261 8 Atom 0.376343 -0.194389 -0.181954 9 Atom 0.165123 -0.101275 -0.063848 10 Atom 0.008720 -0.039842 0.031122 11 Atom 0.006391 -0.008381 0.001990 12 Atom 0.002261 -0.002426 0.000165 13 Atom -0.001980 0.009005 -0.007026 14 Atom -0.006630 -0.001118 0.007748 15 Atom -0.001427 0.003747 -0.002320 16 Atom -0.001469 0.003986 -0.002518 17 Atom -0.001088 0.002043 -0.000955 18 Atom 0.000021 0.001390 -0.001411 19 Atom 0.336272 -0.204483 -0.131789 20 Atom 1.492489 -0.784924 -0.707564 21 Atom -0.015225 0.046966 -0.031740 22 Atom -0.001915 0.008936 -0.007021 23 Atom 0.000007 0.002215 -0.002221 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000305 -0.004941 -0.000797 2 Atom 0.000652 -0.002487 -0.001498 3 Atom -0.001194 -0.005123 0.001565 4 Atom 0.000997 -0.003700 -0.001106 5 Atom 0.006890 0.017896 -0.005424 6 Atom -0.003937 0.012855 -0.014654 7 Atom 0.000165 -0.000487 -0.007305 8 Atom -0.379171 0.389642 -0.195618 9 Atom -0.036160 0.115698 -0.020729 10 Atom -0.020733 -0.026796 0.003351 11 Atom 0.006683 0.019174 0.009763 12 Atom 0.001621 0.007876 0.003531 13 Atom 0.007892 0.002195 0.003399 14 Atom -0.000894 0.000049 0.009226 15 Atom 0.002953 -0.000523 -0.002403 16 Atom 0.001559 0.000306 -0.000118 17 Atom 0.001446 -0.000565 -0.002200 18 Atom 0.002449 -0.000777 -0.001525 19 Atom 0.006846 -0.007235 -0.012979 20 Atom -0.182408 0.517251 -0.035495 21 Atom 0.011354 -0.002276 0.004122 22 Atom 0.004775 -0.002038 -0.001254 23 Atom -0.003345 -0.000853 0.001326 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.525 -0.187 -0.175 0.3191 0.9036 0.2858 1 C(13) Bbb -0.0035 -0.464 -0.166 -0.155 0.7792 -0.4218 0.4637 Bcc 0.0074 0.989 0.353 0.330 -0.5396 -0.0747 0.8386 Baa -0.0027 -1.420 -0.507 -0.474 0.0502 0.9537 0.2967 2 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 0.8778 -0.1838 0.4423 Bcc 0.0044 2.346 0.837 0.783 -0.4763 -0.2382 0.8464 Baa -0.0060 -3.197 -1.141 -1.066 0.1258 0.9889 -0.0785 3 H(1) Bbb -0.0029 -1.547 -0.552 -0.516 0.8468 -0.0658 0.5279 Bcc 0.0089 4.744 1.693 1.582 -0.5169 0.1328 0.8457 Baa -0.0031 -1.633 -0.583 -0.545 -0.0272 0.9732 0.2282 4 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 0.7040 -0.1435 0.6956 Bcc 0.0054 2.861 1.021 0.954 0.7097 0.1796 -0.6812 Baa -0.0318 -4.267 -1.523 -1.423 -0.2357 0.5878 0.7739 5 C(13) Bbb -0.0173 -2.315 -0.826 -0.772 0.0808 0.8054 -0.5872 Bcc 0.0491 6.582 2.349 2.196 0.9685 0.0759 0.2374 Baa -0.0171 -2.294 -0.818 -0.765 -0.4589 0.5209 0.7198 6 C(13) Bbb -0.0048 -0.648 -0.231 -0.216 0.7514 0.6598 0.0015 Bcc 0.0219 2.941 1.050 0.981 0.4742 -0.5415 0.6942 Baa -0.0059 -3.166 -1.130 -1.056 0.9917 0.0836 0.0977 7 H(1) Bbb -0.0047 -2.504 -0.893 -0.835 -0.1251 0.8028 0.5830 Bcc 0.0106 5.670 2.023 1.891 -0.0297 -0.5904 0.8066 Baa -0.3841 -51.549 -18.394 -17.195 0.1985 0.8673 0.4565 8 C(13) Bbb -0.3819 -51.247 -18.286 -17.094 -0.5477 -0.2881 0.7855 Bcc 0.7660 102.796 36.680 34.289 0.8128 -0.4060 0.4178 Baa -0.1152 -61.479 -21.937 -20.507 -0.2710 0.5103 0.8162 9 H(1) Bbb -0.1035 -55.235 -19.709 -18.424 0.3005 0.8504 -0.4319 Bcc 0.2187 116.714 41.646 38.932 0.9145 -0.1282 0.3838 Baa -0.0480 -25.631 -9.146 -8.550 0.3786 0.9213 0.0892 10 H(1) Bbb -0.0033 -1.741 -0.621 -0.581 0.7207 -0.3539 0.5961 Bcc 0.0513 27.372 9.767 9.130 -0.5807 0.1614 0.7979 Baa -0.0167 -2.242 -0.800 -0.748 -0.4708 -0.4857 0.7365 11 C(13) Bbb -0.0105 -1.410 -0.503 -0.470 -0.5421 0.8179 0.1928 Bcc 0.0272 3.652 1.303 1.218 0.6960 0.3085 0.6484 Baa -0.0073 -3.916 -1.397 -1.306 -0.5559 -0.3562 0.7510 12 H(1) Bbb -0.0028 -1.509 -0.538 -0.503 -0.4382 0.8934 0.0994 Bcc 0.0102 5.425 1.936 1.810 0.7063 0.2739 0.6528 Baa -0.0079 -4.202 -1.500 -1.402 -0.2641 -0.0702 0.9619 13 H(1) Bbb -0.0060 -3.216 -1.147 -1.073 0.8490 -0.4903 0.1973 Bcc 0.0139 7.418 2.647 2.474 0.4578 0.8687 0.1891 Baa -0.0076 -4.042 -1.442 -1.348 0.6416 0.6562 -0.3971 14 H(1) Bbb -0.0060 -3.193 -1.139 -1.065 0.7667 -0.5342 0.3561 Bcc 0.0136 7.235 2.582 2.413 -0.0215 0.5330 0.8459 Baa -0.0034 -0.458 -0.163 -0.153 -0.4653 0.4481 0.7633 15 C(13) Bbb -0.0024 -0.321 -0.114 -0.107 0.7994 -0.1576 0.5798 Bcc 0.0058 0.778 0.278 0.260 0.3802 0.8800 -0.2849 Baa -0.0027 -1.417 -0.506 -0.473 -0.3748 0.1043 0.9212 16 H(1) Bbb -0.0017 -0.931 -0.332 -0.311 0.8909 -0.2343 0.3890 Bcc 0.0044 2.348 0.838 0.783 0.2564 0.9665 -0.0051 Baa -0.0022 -1.156 -0.413 -0.386 -0.2665 0.5167 0.8136 17 H(1) Bbb -0.0015 -0.820 -0.292 -0.273 0.9137 -0.1332 0.3839 Bcc 0.0037 1.976 0.705 0.659 0.3068 0.8457 -0.4367 Baa -0.0022 -1.170 -0.417 -0.390 -0.3658 0.5650 0.7396 18 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 0.7421 -0.3025 0.5981 Bcc 0.0038 2.025 0.723 0.675 0.5616 0.7676 -0.3087 Baa -0.2068 14.963 5.339 4.991 -0.0102 0.9855 0.1696 19 O(17) Bbb -0.1297 9.384 3.349 3.130 0.0178 -0.1694 0.9854 Bcc 0.3365 -24.347 -8.688 -8.121 0.9998 0.0130 -0.0158 Baa -0.8242 59.635 21.279 19.892 -0.2285 -0.2004 0.9527 20 O(17) Bbb -0.7982 57.758 20.609 19.266 0.0298 0.9767 0.2126 Bcc 1.6224 -117.393 -41.889 -39.158 0.9731 -0.0769 0.2172 Baa -0.0325 2.350 0.839 0.784 0.1797 -0.0766 0.9807 21 O(17) Bbb -0.0167 1.206 0.430 0.402 0.9686 -0.1605 -0.1900 Bcc 0.0491 -3.556 -1.269 -1.186 0.1720 0.9841 0.0453 Baa -0.0077 0.561 0.200 0.187 0.3517 -0.0303 0.9356 22 O(17) Bbb -0.0032 0.231 0.082 0.077 0.8637 -0.3748 -0.3369 Bcc 0.0109 -0.792 -0.282 -0.264 0.3609 0.9266 -0.1056 Baa -0.0026 -1.388 -0.495 -0.463 -0.2113 -0.3930 0.8949 23 H(1) Bbb -0.0024 -1.267 -0.452 -0.423 0.7937 0.4653 0.3917 Bcc 0.0050 2.656 0.948 0.886 -0.5704 0.7931 0.2137 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485932 -0.001033563 -0.000548862 2 1 -0.000315515 0.001084047 -0.003668424 3 1 -0.000321102 -0.003120650 -0.000672478 4 1 0.003827761 -0.000321825 0.000217813 5 6 -0.000403814 0.002965072 -0.005633821 6 6 -0.000189464 -0.004519330 -0.002510626 7 1 -0.000848098 0.000967099 -0.003099298 8 6 0.002739451 -0.002456113 0.003184210 9 1 -0.012176148 -0.000402858 -0.002839040 10 1 -0.002776185 0.000553066 0.002747873 11 6 -0.000275563 -0.000160814 -0.000136636 12 1 -0.003872252 0.000396814 -0.002456088 13 1 -0.001169578 -0.003782108 0.001764388 14 1 0.002004527 -0.001480814 -0.002870138 15 6 0.000847838 0.001176801 0.000407310 16 1 -0.000892620 0.002452597 0.002686354 17 1 -0.001039847 0.002063699 -0.002871431 18 1 0.003851183 0.000681487 -0.000048918 19 8 0.005264732 0.011797127 0.007342308 20 8 0.009644327 -0.015065533 0.005342831 21 8 0.012874826 0.006671947 0.006978544 22 8 -0.012660039 -0.002242998 -0.013605398 23 1 -0.004600350 0.003776850 0.010289527 ------------------------------------------------------------------- Cartesian Forces: Max 0.015065533 RMS 0.005015361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017595299 RMS 0.003844710 Search for a saddle point. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19855 0.00113 0.00155 0.00206 0.00242 Eigenvalues --- 0.00344 0.01012 0.01158 0.02428 0.03046 Eigenvalues --- 0.03909 0.04302 0.04397 0.04428 0.04599 Eigenvalues --- 0.04738 0.05535 0.05675 0.06261 0.06540 Eigenvalues --- 0.07327 0.07919 0.09756 0.11227 0.11825 Eigenvalues --- 0.12087 0.12414 0.12986 0.13870 0.14115 Eigenvalues --- 0.14545 0.14974 0.15080 0.16815 0.17414 Eigenvalues --- 0.18156 0.18311 0.22245 0.22729 0.24006 Eigenvalues --- 0.24833 0.26256 0.26609 0.27595 0.29200 Eigenvalues --- 0.30566 0.31517 0.31817 0.32782 0.32982 Eigenvalues --- 0.33091 0.33261 0.33439 0.33586 0.33627 Eigenvalues --- 0.33884 0.34268 0.34395 0.39726 0.48993 Eigenvalues --- 0.49281 0.61815 1.10445 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.92819 -0.15796 -0.10258 -0.09955 -0.09320 D46 D35 D39 D29 D42 1 -0.08166 -0.07085 0.05599 0.05514 -0.05375 RFO step: Lambda0=3.728099861D-04 Lambda=-4.85769944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04677752 RMS(Int)= 0.00285118 Iteration 2 RMS(Cart)= 0.00273290 RMS(Int)= 0.00002453 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00002411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07062 -0.00379 0.00000 -0.01157 -0.01157 2.05906 R2 2.06270 -0.00306 0.00000 -0.00950 -0.00950 2.05320 R3 2.06878 -0.00382 0.00000 -0.01086 -0.01086 2.05792 R4 2.89841 -0.00680 0.00000 -0.01821 -0.01821 2.88020 R5 2.98281 -0.00889 0.00000 -0.02925 -0.02925 2.95356 R6 2.89297 -0.00690 0.00000 -0.02089 -0.02089 2.87208 R7 2.72632 -0.01085 0.00000 -0.02978 -0.02978 2.69654 R8 2.08139 -0.00327 0.00000 -0.00859 -0.00859 2.07280 R9 2.87172 -0.00795 0.00000 -0.01810 -0.01810 2.85362 R10 2.70256 -0.00993 0.00000 -0.02628 -0.02628 2.67628 R11 2.06369 -0.00390 0.00000 -0.01039 -0.01039 2.05330 R12 2.85193 -0.00696 0.00000 -0.01504 -0.01504 2.83689 R13 2.19503 -0.01250 0.00000 0.02529 0.02529 2.22032 R14 2.08219 -0.00450 0.00000 -0.01405 -0.01405 2.06814 R15 2.07022 -0.00430 0.00000 -0.01266 -0.01266 2.05756 R16 2.07106 -0.00370 0.00000 -0.01103 -0.01103 2.06003 R17 2.06352 -0.00369 0.00000 -0.01057 -0.01057 2.05295 R18 2.06852 -0.00365 0.00000 -0.01074 -0.01074 2.05778 R19 2.06894 -0.00386 0.00000 -0.01093 -0.01093 2.05801 R20 2.68658 -0.01584 0.00000 -0.06894 -0.06894 2.61763 R21 2.76796 -0.01760 0.00000 -0.07340 -0.07340 2.69455 R22 1.84071 -0.01187 0.00000 -0.02437 -0.02437 1.81634 A1 1.89916 0.00081 0.00000 0.00264 0.00263 1.90179 A2 1.89535 0.00053 0.00000 0.00223 0.00223 1.89758 A3 1.91839 -0.00055 0.00000 -0.00407 -0.00408 1.91431 A4 1.88142 0.00077 0.00000 0.00290 0.00291 1.88433 A5 1.96516 -0.00118 0.00000 -0.00382 -0.00382 1.96134 A6 1.90287 -0.00030 0.00000 0.00046 0.00046 1.90333 A7 1.92244 -0.00071 0.00000 -0.00430 -0.00431 1.91813 A8 1.93345 0.00062 0.00000 -0.00032 -0.00036 1.93310 A9 1.94567 -0.00009 0.00000 0.00274 0.00272 1.94838 A10 1.96505 -0.00024 0.00000 -0.00429 -0.00429 1.96076 A11 1.87829 0.00026 0.00000 -0.00333 -0.00332 1.87497 A12 1.81623 0.00021 0.00000 0.01024 0.01023 1.82646 A13 1.86686 0.00030 0.00000 -0.00138 -0.00149 1.86537 A14 1.98493 -0.00194 0.00000 -0.01366 -0.01370 1.97123 A15 1.85026 0.00158 0.00000 0.00976 0.00978 1.86004 A16 1.92681 0.00031 0.00000 -0.00493 -0.00501 1.92181 A17 1.88216 0.00016 0.00000 0.00714 0.00713 1.88930 A18 1.94749 -0.00027 0.00000 0.00432 0.00437 1.95186 A19 1.95870 0.00055 0.00000 -0.00038 -0.00048 1.95822 A20 2.08058 -0.00197 0.00000 -0.01310 -0.01318 2.06740 A21 2.00329 0.00132 0.00000 -0.00099 -0.00108 2.00221 A22 1.92335 -0.00107 0.00000 -0.00393 -0.00395 1.91941 A23 1.94330 -0.00024 0.00000 0.00106 0.00106 1.94436 A24 1.96006 -0.00093 0.00000 -0.00723 -0.00724 1.95282 A25 1.87554 0.00084 0.00000 0.00624 0.00625 1.88179 A26 1.87204 0.00084 0.00000 0.00236 0.00234 1.87438 A27 1.88609 0.00070 0.00000 0.00221 0.00221 1.88829 A28 1.94302 -0.00061 0.00000 -0.00291 -0.00292 1.94011 A29 1.92299 -0.00053 0.00000 -0.00282 -0.00282 1.92017 A30 1.90776 -0.00063 0.00000 -0.00059 -0.00059 1.90717 A31 1.88903 0.00062 0.00000 0.00227 0.00227 1.89130 A32 1.90188 0.00065 0.00000 0.00282 0.00282 1.90470 A33 1.89848 0.00056 0.00000 0.00141 0.00141 1.89989 A34 1.91167 -0.00282 0.00000 0.00386 0.00386 1.91552 A35 1.73787 -0.00019 0.00000 0.00987 0.00987 1.74774 A36 1.85212 -0.00326 0.00000 0.00956 0.00956 1.86168 A37 1.73671 -0.00057 0.00000 0.02250 0.02250 1.75921 D1 -1.19813 0.00016 0.00000 0.00435 0.00434 -1.19378 D2 0.98752 -0.00022 0.00000 -0.00451 -0.00451 0.98301 D3 3.00123 0.00036 0.00000 0.00959 0.00959 3.01082 D4 0.92222 0.00000 0.00000 0.00224 0.00224 0.92446 D5 3.10786 -0.00038 0.00000 -0.00662 -0.00662 3.10125 D6 -1.16161 0.00020 0.00000 0.00748 0.00748 -1.15413 D7 3.00937 0.00002 0.00000 0.00377 0.00377 3.01314 D8 -1.08817 -0.00036 0.00000 -0.00508 -0.00508 -1.09325 D9 0.92554 0.00022 0.00000 0.00902 0.00901 0.93456 D10 0.76066 -0.00034 0.00000 0.00014 0.00015 0.76081 D11 -1.37124 0.00029 0.00000 0.01604 0.01601 -1.35523 D12 2.76574 0.00072 0.00000 0.01223 0.01225 2.77799 D13 -1.40684 -0.00043 0.00000 0.00689 0.00690 -1.39994 D14 2.74444 0.00020 0.00000 0.02280 0.02277 2.76721 D15 0.59824 0.00063 0.00000 0.01899 0.01900 0.61724 D16 2.88503 -0.00071 0.00000 -0.00118 -0.00117 2.88385 D17 0.75312 -0.00008 0.00000 0.01472 0.01469 0.76782 D18 -1.39308 0.00035 0.00000 0.01092 0.01093 -1.38215 D19 2.97869 0.00029 0.00000 0.00310 0.00311 2.98180 D20 -1.20854 0.00031 0.00000 0.00219 0.00219 -1.20635 D21 0.87674 0.00029 0.00000 0.00183 0.00183 0.87857 D22 -1.14308 -0.00035 0.00000 -0.00591 -0.00591 -1.14899 D23 0.95287 -0.00033 0.00000 -0.00683 -0.00683 0.94604 D24 3.03815 -0.00036 0.00000 -0.00719 -0.00719 3.03096 D25 0.88572 -0.00004 0.00000 -0.00594 -0.00595 0.87978 D26 2.98167 -0.00002 0.00000 -0.00685 -0.00686 2.97481 D27 -1.21624 -0.00004 0.00000 -0.00721 -0.00722 -1.22346 D28 0.92868 -0.00077 0.00000 -0.01234 -0.01236 0.91632 D29 -1.18116 -0.00001 0.00000 -0.00654 -0.00654 -1.18770 D30 3.01337 0.00004 0.00000 -0.00525 -0.00523 3.00814 D31 -2.02335 -0.00035 0.00000 -0.03062 -0.03058 -2.05393 D32 1.84523 -0.00086 0.00000 -0.01217 -0.01215 1.83309 D33 2.16142 0.00036 0.00000 -0.01589 -0.01591 2.14551 D34 -0.25318 -0.00014 0.00000 0.00256 0.00252 -0.25066 D35 0.06863 0.00013 0.00000 -0.02442 -0.02441 0.04423 D36 -2.34596 -0.00037 0.00000 -0.00597 -0.00598 -2.35194 D37 -2.94149 -0.00106 0.00000 -0.00873 -0.00874 -2.95022 D38 -0.94690 0.00012 0.00000 -0.00232 -0.00230 -0.94920 D39 1.17201 0.00044 0.00000 -0.00105 -0.00105 1.17095 D40 1.20197 -0.00007 0.00000 -0.01162 -0.01159 1.19037 D41 -3.00175 0.00014 0.00000 -0.00570 -0.00569 -3.00744 D42 -0.88395 0.00021 0.00000 -0.00720 -0.00719 -0.89115 D43 -1.19507 -0.00023 0.00000 0.00722 0.00722 -1.18785 D44 0.88440 -0.00003 0.00000 0.01313 0.01312 0.89752 D45 3.00220 0.00005 0.00000 0.01164 0.01162 3.01381 D46 0.94828 -0.00076 0.00000 -0.01469 -0.01469 0.93358 D47 -2.43783 0.00088 0.00000 0.18152 0.18152 -2.25631 Item Value Threshold Converged? Maximum Force 0.017595 0.000450 NO RMS Force 0.003845 0.000300 NO Maximum Displacement 0.302630 0.001800 NO RMS Displacement 0.046676 0.001200 NO Predicted change in Energy=-2.374631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686745 0.497813 1.282931 2 1 0 -1.487474 0.073736 2.266643 3 1 0 -1.327876 1.523110 1.261136 4 1 0 -2.763565 0.515361 1.121424 5 6 0 -1.036701 -0.367386 0.209684 6 6 0 0.519280 -0.257222 0.307769 7 1 0 0.776256 -0.316593 1.372467 8 6 0 1.057351 1.022877 -0.285646 9 1 0 -0.043718 1.452923 -0.928711 10 1 0 1.716632 0.838830 -1.129496 11 6 0 1.518582 2.105078 0.646961 12 1 0 2.422022 1.783925 1.174597 13 1 0 1.755646 3.020445 0.107129 14 1 0 0.766875 2.339540 1.400834 15 6 0 -1.521615 -1.804335 0.309407 16 1 0 -1.190759 -2.389962 -0.543697 17 1 0 -1.132284 -2.267124 1.214952 18 1 0 -2.609908 -1.814532 0.348853 19 8 0 -1.412881 0.050210 -1.101909 20 8 0 -1.173518 1.406727 -1.247943 21 8 0 1.046837 -1.400686 -0.340211 22 8 0 2.438453 -1.439838 -0.031908 23 1 0 2.814706 -1.541510 -0.910505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089605 0.000000 3 H 1.086507 1.771214 0.000000 4 H 1.089006 1.770584 1.759625 0.000000 5 C 1.524135 2.151480 2.182730 2.143029 0.000000 6 C 2.527364 2.823789 2.736874 3.469293 1.562957 7 H 2.595699 2.465032 2.797190 3.644929 2.154404 8 C 3.204090 3.727088 2.886534 4.103270 2.561882 9 H 2.916013 3.767874 2.539571 3.532654 2.365478 10 H 4.185580 4.731324 3.930954 5.024286 3.290776 11 C 3.641687 3.973172 2.969549 4.592287 3.582424 12 H 4.306714 4.404710 3.759953 5.338764 4.185924 13 H 4.426764 4.885122 3.616884 5.265692 4.391483 14 H 3.070197 3.311432 2.252566 3.983680 3.463983 15 C 2.504975 2.712764 3.466297 2.753689 1.519838 16 H 3.452799 3.749115 4.311422 3.699629 2.163823 17 H 2.820802 2.590722 3.795558 3.226771 2.151442 18 H 2.659261 2.916047 3.689949 2.459447 2.142097 19 O 2.441887 3.369460 2.785793 2.642712 1.426946 20 O 2.737672 3.771968 2.516516 2.989429 2.300189 21 O 3.702886 3.923308 4.092940 4.508523 2.389817 22 O 4.743475 4.794492 4.963493 5.675736 3.644889 23 H 5.406761 5.586774 5.591861 6.283038 4.179321 6 7 8 9 10 6 C 0.000000 7 H 1.096879 0.000000 8 C 1.510072 2.150008 0.000000 9 H 2.184135 3.016449 1.345669 0.000000 10 H 2.168113 2.911895 1.086558 1.875169 0.000000 11 C 2.587299 2.634748 1.501215 2.312753 2.190527 12 H 2.922002 2.675794 2.138651 3.257812 2.588363 13 H 3.508840 3.700825 2.152246 2.601499 2.508029 14 H 2.828298 2.656302 2.159211 2.621055 3.091399 15 C 2.561018 2.936611 3.872762 3.785082 4.420747 16 H 2.863182 3.440885 4.094883 4.028859 4.384197 17 H 2.755058 2.733478 4.227339 4.429335 4.822832 18 H 3.495529 3.841577 4.679986 4.346696 5.286284 19 O 2.411422 3.324064 2.777483 1.967793 3.227466 20 O 2.838051 3.692966 2.459702 1.174943 2.947797 21 O 1.416229 2.044930 2.424200 3.111065 2.467190 22 O 2.279734 2.448846 2.834924 3.915801 2.630219 23 H 2.898718 3.296614 3.170935 4.139752 2.630540 11 12 13 14 15 11 C 0.000000 12 H 1.094414 0.000000 13 H 1.088813 1.764235 0.000000 14 H 1.090120 1.760512 1.764929 0.000000 15 C 4.963895 5.401522 5.836082 4.857993 0.000000 16 H 5.381782 5.781527 6.194948 5.475557 1.086376 17 H 5.144497 5.389407 6.125830 4.986252 1.088928 18 H 5.700582 6.241079 6.518703 5.455790 1.089055 19 O 3.984282 4.784843 4.508174 4.031884 2.333018 20 O 3.365376 4.351883 3.608366 3.413398 3.585725 21 O 3.672524 3.785171 4.499880 4.135083 2.679904 22 O 3.724708 3.442175 4.514385 4.373857 3.991428 23 H 4.171719 3.944664 4.792559 4.959683 4.512310 16 17 18 19 20 16 H 0.000000 17 H 1.763903 0.000000 18 H 1.772498 1.771535 0.000000 19 O 2.513042 3.288862 2.648556 0.000000 20 O 3.861490 4.423203 3.871625 1.385192 0.000000 21 O 2.454977 2.813861 3.744044 2.955587 3.692630 22 O 3.786271 3.871592 5.076547 4.265902 4.756891 23 H 4.110738 4.541234 5.575568 4.521360 4.971106 21 22 23 21 O 0.000000 22 O 1.425896 0.000000 23 H 1.862908 0.961164 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 6 0 -1.693478 0.506613 1.276039 2 1 0 -1.495547 0.090256 2.263312 3 1 0 -1.339526 1.533479 1.248440 4 1 0 -2.769806 0.517793 1.110731 5 6 0 -1.035528 -0.362722 0.210983 6 6 0 0.519551 -0.244286 0.313634 7 1 0 0.773132 -0.295114 1.379588 8 6 0 1.053437 1.034338 -0.286702 9 1 0 -0.047482 1.454587 -0.936466 10 1 0 1.716517 0.847745 -1.127009 11 6 0 1.506173 2.125136 0.640032 12 1 0 2.409335 1.812020 1.172947 13 1 0 1.740646 3.037935 0.094749 14 1 0 0.750733 2.361074 1.389703 15 6 0 -1.513789 -1.801307 0.318899 16 1 0 -1.177142 -2.391135 -0.529030 17 1 0 -1.125343 -2.255981 1.228924 18 1 0 -2.602149 -1.816554 0.354690 19 8 0 -1.409200 0.044047 -1.104724 20 8 0 -1.175935 1.400686 -1.259239 21 8 0 1.054900 -1.389564 -0.324678 22 8 0 2.445616 -1.419804 -0.011353 23 1 0 2.825392 -1.525646 -0.887939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5038509 1.1933440 0.8789877 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.9984667247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.9825420874 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004602 0.001902 -0.001300 Ang= 0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -537.136417819 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071147 0.000142826 -0.000013265 2 1 0.000026686 0.000008595 -0.000012765 3 1 -0.000144347 -0.000101504 0.000044500 4 1 -0.000018956 -0.000021613 0.000017488 5 6 -0.000141929 -0.000142465 0.000381586 6 6 -0.000026881 0.000170830 0.000023538 7 1 0.000037079 -0.000084038 -0.000023773 8 6 0.000169374 0.000027756 0.000010733 9 1 0.000223831 0.000156738 -0.000087383 10 1 0.000218992 -0.000029315 0.000126645 11 6 0.000215680 0.000043453 0.000092719 12 1 0.000019725 0.000028918 0.000051779 13 1 -0.000021279 0.000028230 -0.000015636 14 1 0.000116524 0.000026648 -0.000004165 15 6 -0.000040496 -0.000114199 0.000121015 16 1 -0.000007846 0.000004395 -0.000018827 17 1 0.000024833 0.000001184 -0.000012876 18 1 -0.000011772 -0.000008981 0.000035283 19 8 -0.000107870 -0.000980447 -0.000264536 20 8 -0.000722997 0.001262930 -0.000512445 21 8 -0.001564122 -0.000166721 -0.000009353 22 8 0.001404130 -0.000609460 0.000471684 23 1 0.000422787 0.000356241 -0.000401945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564122 RMS 0.000371095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031499 RMS 0.000435521 Search for a saddle point. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.19750 -0.00222 0.00148 0.00205 0.00240 Eigenvalues --- 0.00345 0.01009 0.01158 0.02409 0.03046 Eigenvalues --- 0.03908 0.04302 0.04397 0.04429 0.04599 Eigenvalues --- 0.04749 0.05535 0.05676 0.06265 0.06539 Eigenvalues --- 0.07333 0.07921 0.09757 0.11232 0.11826 Eigenvalues --- 0.12088 0.12414 0.12987 0.13872 0.14115 Eigenvalues --- 0.14545 0.14979 0.15082 0.16828 0.17531 Eigenvalues --- 0.18157 0.18316 0.22262 0.22820 0.24007 Eigenvalues --- 0.24919 0.26338 0.26786 0.27603 0.29247 Eigenvalues --- 0.30613 0.31543 0.31817 0.32786 0.32985 Eigenvalues --- 0.33091 0.33261 0.33440 0.33594 0.33628 Eigenvalues --- 0.33890 0.34269 0.34389 0.40061 0.49048 Eigenvalues --- 0.49287 0.61815 1.10997 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.92940 0.15408 0.10116 0.09890 0.09305 D46 D35 D39 D29 D42 1 0.08094 0.06990 -0.05583 -0.05457 0.05361 RFO step: Lambda0=3.494142110D-06 Lambda=-2.49604172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03426105 RMS(Int)= 0.05313179 Iteration 2 RMS(Cart)= 0.03289227 RMS(Int)= 0.03375034 Iteration 3 RMS(Cart)= 0.03308596 RMS(Int)= 0.01456277 Iteration 4 RMS(Cart)= 0.02437331 RMS(Int)= 0.00185913 Iteration 5 RMS(Cart)= 0.00175587 RMS(Int)= 0.00000835 Iteration 6 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000779 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 -0.00001 0.00000 -0.00020 -0.00020 2.05886 R2 2.05320 -0.00014 0.00000 -0.00139 -0.00139 2.05181 R3 2.05792 0.00002 0.00000 -0.00006 -0.00006 2.05786 R4 2.88020 0.00013 0.00000 -0.00029 -0.00029 2.87991 R5 2.95356 0.00099 0.00000 0.00364 0.00364 2.95720 R6 2.87208 0.00013 0.00000 0.00120 0.00120 2.87327 R7 2.69654 0.00108 0.00000 0.00502 0.00502 2.70156 R8 2.07280 -0.00001 0.00000 -0.00219 -0.00219 2.07061 R9 2.85362 0.00026 0.00000 0.00046 0.00046 2.85408 R10 2.67628 0.00041 0.00000 0.01125 0.01125 2.68753 R11 2.05330 0.00004 0.00000 0.00163 0.00163 2.05492 R12 2.83689 0.00027 0.00000 0.00252 0.00252 2.83941 R13 2.22032 0.00020 0.00000 0.00581 0.00581 2.22613 R14 2.06814 0.00003 0.00000 -0.00004 -0.00004 2.06810 R15 2.05756 0.00003 0.00000 0.00008 0.00008 2.05764 R16 2.06003 -0.00008 0.00000 -0.00111 -0.00111 2.05892 R17 2.05295 0.00001 0.00000 -0.00045 -0.00045 2.05250 R18 2.05778 0.00000 0.00000 -0.00016 -0.00016 2.05762 R19 2.05801 0.00001 0.00000 -0.00019 -0.00019 2.05783 R20 2.61763 0.00137 0.00000 0.01113 0.01113 2.62876 R21 2.69455 0.00180 0.00000 -0.00061 -0.00061 2.69394 R22 1.81634 0.00050 0.00000 0.00407 0.00407 1.82041 A1 1.90179 -0.00004 0.00000 0.00027 0.00027 1.90206 A2 1.89758 0.00001 0.00000 -0.00096 -0.00096 1.89662 A3 1.91431 -0.00004 0.00000 -0.00171 -0.00171 1.91260 A4 1.88433 -0.00006 0.00000 -0.00060 -0.00060 1.88373 A5 1.96134 0.00015 0.00000 0.00407 0.00407 1.96541 A6 1.90333 -0.00002 0.00000 -0.00119 -0.00119 1.90214 A7 1.91813 0.00023 0.00000 0.00603 0.00603 1.92416 A8 1.93310 0.00013 0.00000 -0.00229 -0.00228 1.93081 A9 1.94838 -0.00023 0.00000 0.00166 0.00166 1.95005 A10 1.96076 -0.00059 0.00000 -0.00467 -0.00466 1.95610 A11 1.87497 0.00065 0.00000 -0.00479 -0.00479 1.87018 A12 1.82646 -0.00020 0.00000 0.00378 0.00377 1.83023 A13 1.86537 -0.00029 0.00000 0.00170 0.00169 1.86707 A14 1.97123 0.00136 0.00000 -0.00054 -0.00053 1.97070 A15 1.86004 -0.00057 0.00000 -0.00578 -0.00578 1.85426 A16 1.92181 -0.00039 0.00000 -0.00022 -0.00022 1.92159 A17 1.88930 0.00022 0.00000 0.00005 0.00004 1.88934 A18 1.95186 -0.00035 0.00000 0.00457 0.00456 1.95642 A19 1.95822 -0.00004 0.00000 0.00329 0.00325 1.96147 A20 2.06740 0.00020 0.00000 0.00186 0.00184 2.06924 A21 2.00221 -0.00023 0.00000 -0.01368 -0.01368 1.98853 A22 1.91941 0.00006 0.00000 -0.00024 -0.00024 1.91917 A23 1.94436 -0.00004 0.00000 -0.00038 -0.00038 1.94398 A24 1.95282 0.00011 0.00000 0.00152 0.00152 1.95434 A25 1.88179 -0.00001 0.00000 0.00154 0.00154 1.88333 A26 1.87438 -0.00008 0.00000 -0.00199 -0.00199 1.87239 A27 1.88829 -0.00004 0.00000 -0.00050 -0.00050 1.88779 A28 1.94011 -0.00001 0.00000 0.00042 0.00042 1.94052 A29 1.92017 -0.00002 0.00000 -0.00227 -0.00227 1.91789 A30 1.90717 0.00002 0.00000 0.00131 0.00131 1.90848 A31 1.89130 0.00001 0.00000 -0.00143 -0.00143 1.88987 A32 1.90470 0.00000 0.00000 0.00186 0.00186 1.90656 A33 1.89989 0.00000 0.00000 0.00011 0.00011 1.90000 A34 1.91552 0.00203 0.00000 0.00151 0.00151 1.91703 A35 1.74774 0.00038 0.00000 -0.00114 -0.00114 1.74660 A36 1.86168 0.00057 0.00000 0.03187 0.03187 1.89354 A37 1.75921 0.00041 0.00000 0.02763 0.02763 1.78684 D1 -1.19378 0.00044 0.00000 0.01386 0.01386 -1.17992 D2 0.98301 -0.00006 0.00000 0.01057 0.01057 0.99358 D3 3.01082 -0.00037 0.00000 0.01484 0.01483 3.02565 D4 0.92446 0.00046 0.00000 0.01573 0.01574 0.94019 D5 3.10125 -0.00004 0.00000 0.01244 0.01244 3.11369 D6 -1.15413 -0.00034 0.00000 0.01671 0.01671 -1.13742 D7 3.01314 0.00047 0.00000 0.01675 0.01676 3.02990 D8 -1.09325 -0.00003 0.00000 0.01346 0.01346 -1.07979 D9 0.93456 -0.00033 0.00000 0.01773 0.01773 0.95228 D10 0.76081 0.00007 0.00000 0.02384 0.02384 0.78465 D11 -1.35523 -0.00007 0.00000 0.02329 0.02329 -1.33194 D12 2.77799 -0.00009 0.00000 0.02193 0.02193 2.79992 D13 -1.39994 0.00016 0.00000 0.02567 0.02568 -1.37426 D14 2.76721 0.00001 0.00000 0.02512 0.02513 2.79234 D15 0.61724 0.00000 0.00000 0.02377 0.02377 0.64102 D16 2.88385 0.00032 0.00000 0.02646 0.02645 2.91030 D17 0.76782 0.00018 0.00000 0.02591 0.02590 0.79371 D18 -1.38215 0.00016 0.00000 0.02455 0.02454 -1.35761 D19 2.98180 -0.00010 0.00000 -0.01186 -0.01186 2.96994 D20 -1.20635 -0.00011 0.00000 -0.01487 -0.01487 -1.22122 D21 0.87857 -0.00012 0.00000 -0.01530 -0.01531 0.86326 D22 -1.14899 -0.00014 0.00000 -0.00909 -0.00908 -1.15807 D23 0.94604 -0.00015 0.00000 -0.01210 -0.01209 0.93395 D24 3.03096 -0.00015 0.00000 -0.01253 -0.01253 3.01843 D25 0.87978 0.00022 0.00000 -0.01487 -0.01487 0.86490 D26 2.97481 0.00021 0.00000 -0.01788 -0.01788 2.95693 D27 -1.22346 0.00021 0.00000 -0.01831 -0.01832 -1.24178 D28 0.91632 -0.00029 0.00000 -0.00904 -0.00905 0.90727 D29 -1.18770 -0.00085 0.00000 -0.01436 -0.01436 -1.20206 D30 3.00814 -0.00038 0.00000 -0.00862 -0.00861 2.99953 D31 -2.05393 0.00003 0.00000 -0.01267 -0.01268 -2.06661 D32 1.83309 0.00023 0.00000 0.00354 0.00355 1.83664 D33 2.14551 -0.00022 0.00000 -0.01432 -0.01433 2.13117 D34 -0.25066 -0.00003 0.00000 0.00189 0.00190 -0.24876 D35 0.04423 0.00001 0.00000 -0.01725 -0.01726 0.02696 D36 -2.35194 0.00020 0.00000 -0.00104 -0.00103 -2.35297 D37 -2.95022 0.00054 0.00000 0.01241 0.01240 -2.93782 D38 -0.94920 0.00002 0.00000 0.01151 0.01151 -0.93769 D39 1.17095 -0.00054 0.00000 0.01416 0.01416 1.18511 D40 1.19037 -0.00004 0.00000 0.00129 0.00131 1.19169 D41 -3.00744 -0.00005 0.00000 0.00282 0.00284 -3.00460 D42 -0.89115 -0.00005 0.00000 0.00298 0.00299 -0.88815 D43 -1.18785 0.00007 0.00000 0.01078 0.01077 -1.17709 D44 0.89752 0.00007 0.00000 0.01231 0.01229 0.90981 D45 3.01381 0.00007 0.00000 0.01247 0.01245 3.02626 D46 0.93358 0.00026 0.00000 -0.00874 -0.00874 0.92484 D47 -2.25631 0.00074 0.00000 0.74095 0.74095 -1.51536 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 1.006045 0.001800 NO RMS Displacement 0.110201 0.001200 NO Predicted change in Energy=-1.263100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685842 0.510539 1.266264 2 1 0 -1.478080 0.106007 2.256315 3 1 0 -1.330351 1.535504 1.221859 4 1 0 -2.764038 0.522768 1.113937 5 6 0 -1.045493 -0.378117 0.206659 6 6 0 0.514313 -0.289217 0.295870 7 1 0 0.778635 -0.360474 1.356840 8 6 0 1.065004 0.988583 -0.291512 9 1 0 -0.042455 1.430814 -0.948064 10 1 0 1.727446 0.805208 -1.134140 11 6 0 1.551456 2.058349 0.644771 12 1 0 2.456293 1.720961 1.159679 13 1 0 1.793190 2.974930 0.108996 14 1 0 0.813475 2.296833 1.410010 15 6 0 -1.544576 -1.808652 0.334394 16 1 0 -1.232079 -2.410592 -0.513963 17 1 0 -1.144180 -2.261135 1.240221 18 1 0 -2.631984 -1.807550 0.392425 19 8 0 -1.415782 0.022880 -1.114649 20 8 0 -1.171269 1.382107 -1.281435 21 8 0 1.017013 -1.442779 -0.366838 22 8 0 2.409429 -1.556444 -0.083080 23 1 0 2.805475 -1.009134 -0.769800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089501 0.000000 3 H 1.085771 1.770702 0.000000 4 H 1.088972 1.769860 1.758619 0.000000 5 C 1.523982 2.150023 2.184885 2.141996 0.000000 6 C 2.534158 2.822973 2.754968 3.475074 1.564882 7 H 2.615437 2.473746 2.839150 3.659187 2.156541 8 C 3.197240 3.706432 2.885678 4.105342 2.563248 9 H 2.907039 3.752889 2.525510 3.533188 2.368903 10 H 4.183217 4.717994 3.928637 5.030612 3.299574 11 C 3.641713 3.948013 2.985166 4.604522 3.587821 12 H 4.316685 4.392036 3.791693 5.356269 4.192480 13 H 4.417709 4.852103 3.614819 5.271749 4.394381 14 H 3.075402 3.281337 2.282764 4.004194 3.472632 15 C 2.503394 2.713691 3.466535 2.744138 1.520470 16 H 3.450813 3.750764 4.312123 3.688029 2.164500 17 H 2.824226 2.597556 3.801245 3.223352 2.150290 18 H 2.651851 2.909859 3.682148 2.443031 2.143534 19 O 2.445299 3.372564 2.784707 2.652221 1.429603 20 O 2.741384 3.773359 2.513030 3.002197 2.308383 21 O 3.713206 3.937659 4.111478 4.511366 2.390886 22 O 4.781672 4.832105 5.024835 5.702695 3.661815 23 H 5.160125 5.361880 5.248518 6.075744 4.022637 6 7 8 9 10 6 C 0.000000 7 H 1.095720 0.000000 8 C 1.510315 2.149192 0.000000 9 H 2.194509 3.032406 1.361284 0.000000 10 H 2.171264 2.909302 1.087418 1.886414 0.000000 11 C 2.590071 2.637234 1.502551 2.339119 2.183085 12 H 2.925453 2.680631 2.139631 3.281846 2.575157 13 H 3.510713 3.702885 2.153192 2.621309 2.501481 14 H 2.831689 2.658067 2.161009 2.653888 3.087554 15 C 2.559138 2.922315 3.876363 3.794102 4.437903 16 H 2.864602 3.427223 4.108584 4.044756 4.414156 17 H 2.744241 2.706165 4.217507 4.430901 4.825587 18 H 3.494830 3.828373 4.685493 4.357703 5.306744 19 O 2.410857 3.327264 2.786474 1.973843 3.239182 20 O 2.849982 3.714729 2.477039 1.178019 2.959232 21 O 1.422180 2.049214 2.433003 3.117345 2.479297 22 O 2.311046 2.482580 2.885843 3.960259 2.673430 23 H 2.627424 3.008561 2.692374 3.754442 2.141665 11 12 13 14 15 11 C 0.000000 12 H 1.094391 0.000000 13 H 1.088857 1.765242 0.000000 14 H 1.089533 1.758734 1.764170 0.000000 15 C 4.963411 5.398724 5.837306 4.855137 0.000000 16 H 5.390934 5.785750 6.208395 5.481406 1.086138 17 H 5.126301 5.369077 6.109353 4.963498 1.088843 18 H 5.701756 6.239362 6.521856 5.454596 1.088956 19 O 4.005396 4.800939 4.528731 4.063785 2.338979 20 O 3.403058 4.385552 3.641209 3.466960 3.595999 21 O 3.683325 3.796187 4.510546 4.145276 2.680919 22 O 3.785844 3.505429 4.577116 4.429913 3.983974 23 H 3.603197 3.361285 4.203543 4.432725 4.558664 16 17 18 19 20 16 H 0.000000 17 H 1.762732 0.000000 18 H 1.773396 1.771456 0.000000 19 O 2.513236 3.291793 2.664750 0.000000 20 O 3.870048 4.430880 3.887082 1.391080 0.000000 21 O 2.452901 2.814801 3.744959 2.936984 3.688502 22 O 3.765078 3.856923 5.070010 4.265049 4.784614 23 H 4.281516 4.605156 5.617311 4.359241 4.668436 21 22 23 21 O 0.000000 22 O 1.425574 0.000000 23 H 1.883884 0.963320 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 6 0 -1.689930 0.545710 1.267588 2 1 0 -1.487435 0.145713 2.260568 3 1 0 -1.336391 1.571261 1.221153 4 1 0 -2.767185 0.554951 1.108539 5 6 0 -1.041101 -0.345894 0.215645 6 6 0 0.517925 -0.253211 0.314144 7 1 0 0.775818 -0.319521 1.377016 8 6 0 1.069480 1.023365 -0.275087 9 1 0 -0.034841 1.460463 -0.940304 10 1 0 1.737530 0.837974 -1.112834 11 6 0 1.547801 2.098038 0.659764 12 1 0 2.450157 1.764754 1.181654 13 1 0 1.790867 3.012933 0.121717 14 1 0 0.804575 2.338051 1.419429 15 6 0 -1.537868 -1.776981 0.346194 16 1 0 -1.218815 -2.381721 -0.497720 17 1 0 -1.142118 -2.224854 1.256343 18 1 0 -2.625615 -1.778022 0.397486 19 8 0 -1.404058 0.048850 -1.109573 20 8 0 -1.161458 1.407912 -1.280454 21 8 0 1.027222 -1.408387 -0.340670 22 8 0 2.418094 -1.517833 -0.047829 23 1 0 2.817204 -0.972487 -0.734337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4941509 1.1890466 0.8773138 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.1592523370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.1431912240 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000424 -0.000469 0.006990 Ang= -0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.135354855 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111613 -0.000273384 -0.000031410 2 1 -0.000005484 -0.000007576 0.000093152 3 1 0.000299395 0.000334593 -0.000105316 4 1 -0.000019226 0.000023101 -0.000009449 5 6 -0.000078551 0.000491036 -0.000911171 6 6 -0.000542644 -0.002274201 0.000968801 7 1 0.000178282 -0.000066789 0.000392392 8 6 -0.000877066 -0.000108106 -0.000313236 9 1 0.000139703 -0.000778864 0.000265273 10 1 -0.000717497 0.000629706 -0.001638173 11 6 -0.000567045 0.000005168 -0.000219919 12 1 0.000093402 0.000159667 0.000135675 13 1 0.000096036 -0.000061260 0.000015745 14 1 -0.000277994 -0.000113730 0.000072209 15 6 0.000121629 0.000230213 -0.000376561 16 1 0.000014429 -0.000016633 -0.000111145 17 1 -0.000019630 -0.000002475 0.000093538 18 1 0.000009927 0.000007039 -0.000067743 19 8 0.000419892 0.003014515 0.000475323 20 8 0.001680141 -0.003603720 0.001572519 21 8 0.003058824 0.002257435 -0.000757976 22 8 -0.003890498 0.001899073 0.001781060 23 1 0.000772366 -0.001744808 -0.001323590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890498 RMS 0.001103537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006644872 RMS 0.001417322 Search for a saddle point. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19717 0.00148 0.00205 0.00240 0.00336 Eigenvalues --- 0.00526 0.01079 0.01162 0.02442 0.03047 Eigenvalues --- 0.03908 0.04302 0.04397 0.04429 0.04599 Eigenvalues --- 0.04749 0.05535 0.05676 0.06265 0.06540 Eigenvalues --- 0.07333 0.07921 0.09756 0.11232 0.11826 Eigenvalues --- 0.12088 0.12413 0.12987 0.13872 0.14116 Eigenvalues --- 0.14545 0.14981 0.15083 0.16828 0.17558 Eigenvalues --- 0.18159 0.18317 0.22277 0.22846 0.24007 Eigenvalues --- 0.24934 0.26342 0.26796 0.27603 0.29247 Eigenvalues --- 0.30621 0.31543 0.31817 0.32787 0.32985 Eigenvalues --- 0.33091 0.33261 0.33440 0.33595 0.33628 Eigenvalues --- 0.33894 0.34269 0.34390 0.40081 0.49048 Eigenvalues --- 0.49309 0.61831 1.11548 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.92941 0.15305 0.10058 0.09850 0.09298 D46 D35 D39 D29 D42 1 0.08126 0.07092 -0.05571 -0.05379 0.05346 RFO step: Lambda0=6.308526662D-05 Lambda=-2.09878021D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02945789 RMS(Int)= 0.02486538 Iteration 2 RMS(Cart)= 0.03299258 RMS(Int)= 0.00629023 Iteration 3 RMS(Cart)= 0.00950615 RMS(Int)= 0.00027066 Iteration 4 RMS(Cart)= 0.00028842 RMS(Int)= 0.00001024 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 0.00009 0.00000 0.00023 0.00023 2.05909 R2 2.05181 0.00042 0.00000 0.00105 0.00105 2.05286 R3 2.05786 0.00002 0.00000 0.00010 0.00010 2.05796 R4 2.87991 -0.00015 0.00000 0.00027 0.00027 2.88017 R5 2.95720 -0.00268 0.00000 -0.00155 -0.00155 2.95565 R6 2.87327 -0.00029 0.00000 -0.00100 -0.00100 2.87228 R7 2.70156 -0.00310 0.00000 -0.00345 -0.00345 2.69810 R8 2.07061 0.00043 0.00000 0.00144 0.00144 2.07205 R9 2.85408 0.00037 0.00000 0.00075 0.00075 2.85483 R10 2.68753 -0.00184 0.00000 -0.00840 -0.00840 2.67913 R11 2.05492 0.00073 0.00000 0.00010 0.00010 2.05502 R12 2.83941 -0.00022 0.00000 -0.00160 -0.00160 2.83781 R13 2.22613 0.00018 0.00000 -0.00629 -0.00629 2.21984 R14 2.06810 0.00009 0.00000 0.00021 0.00021 2.06831 R15 2.05764 -0.00004 0.00000 0.00000 0.00000 2.05764 R16 2.05892 0.00021 0.00000 0.00084 0.00084 2.05976 R17 2.05250 0.00010 0.00000 0.00044 0.00044 2.05294 R18 2.05762 0.00007 0.00000 0.00016 0.00016 2.05777 R19 2.05783 -0.00001 0.00000 0.00013 0.00013 2.05795 R20 2.62876 -0.00418 0.00000 -0.00871 -0.00871 2.62005 R21 2.69394 -0.00297 0.00000 -0.00069 -0.00069 2.69325 R22 1.82041 0.00027 0.00000 -0.00162 -0.00162 1.81879 A1 1.90206 0.00006 0.00000 -0.00014 -0.00014 1.90191 A2 1.89662 -0.00002 0.00000 0.00048 0.00048 1.89710 A3 1.91260 0.00009 0.00000 0.00109 0.00109 1.91369 A4 1.88373 0.00010 0.00000 0.00045 0.00046 1.88418 A5 1.96541 -0.00029 0.00000 -0.00285 -0.00285 1.96257 A6 1.90214 0.00006 0.00000 0.00105 0.00105 1.90319 A7 1.92416 -0.00059 0.00000 -0.00429 -0.00430 1.91986 A8 1.93081 -0.00050 0.00000 0.00224 0.00224 1.93305 A9 1.95005 0.00080 0.00000 -0.00131 -0.00131 1.94874 A10 1.95610 0.00194 0.00000 0.00249 0.00250 1.95859 A11 1.87018 -0.00229 0.00000 0.00332 0.00332 1.87350 A12 1.83023 0.00069 0.00000 -0.00226 -0.00227 1.82796 A13 1.86707 0.00125 0.00000 -0.00082 -0.00082 1.86625 A14 1.97070 -0.00546 0.00000 -0.00087 -0.00087 1.96983 A15 1.85426 0.00230 0.00000 0.00570 0.00570 1.85996 A16 1.92159 0.00180 0.00000 0.00157 0.00157 1.92316 A17 1.88934 -0.00110 0.00000 -0.00109 -0.00109 1.88825 A18 1.95642 0.00131 0.00000 -0.00429 -0.00429 1.95213 A19 1.96147 0.00071 0.00000 0.00100 0.00093 1.96240 A20 2.06924 -0.00072 0.00000 -0.00016 -0.00020 2.06904 A21 1.98853 0.00048 0.00000 0.01142 0.01139 1.99992 A22 1.91917 0.00035 0.00000 0.00200 0.00200 1.92117 A23 1.94398 0.00003 0.00000 0.00042 0.00042 1.94441 A24 1.95434 -0.00038 0.00000 -0.00217 -0.00217 1.95217 A25 1.88333 -0.00015 0.00000 -0.00127 -0.00127 1.88205 A26 1.87239 0.00000 0.00000 0.00060 0.00061 1.87300 A27 1.88779 0.00015 0.00000 0.00042 0.00041 1.88821 A28 1.94052 -0.00005 0.00000 -0.00081 -0.00081 1.93971 A29 1.91789 0.00001 0.00000 0.00156 0.00156 1.91946 A30 1.90848 -0.00002 0.00000 -0.00049 -0.00049 1.90799 A31 1.88987 0.00005 0.00000 0.00086 0.00086 1.89072 A32 1.90656 0.00000 0.00000 -0.00112 -0.00113 1.90543 A33 1.90000 0.00001 0.00000 0.00002 0.00002 1.90002 A34 1.91703 -0.00664 0.00000 -0.00138 -0.00138 1.91565 A35 1.74660 -0.00181 0.00000 0.00037 0.00037 1.74697 A36 1.89354 -0.00049 0.00000 -0.02037 -0.02037 1.87317 A37 1.78684 0.00107 0.00000 -0.01277 -0.01277 1.77407 D1 -1.17992 -0.00147 0.00000 -0.00326 -0.00326 -1.18318 D2 0.99358 0.00024 0.00000 -0.00154 -0.00154 0.99204 D3 3.02565 0.00128 0.00000 -0.00375 -0.00375 3.02190 D4 0.94019 -0.00152 0.00000 -0.00459 -0.00458 0.93561 D5 3.11369 0.00019 0.00000 -0.00286 -0.00286 3.11083 D6 -1.13742 0.00123 0.00000 -0.00507 -0.00507 -1.14249 D7 3.02990 -0.00153 0.00000 -0.00511 -0.00511 3.02479 D8 -1.07979 0.00017 0.00000 -0.00339 -0.00339 -1.08318 D9 0.95228 0.00121 0.00000 -0.00559 -0.00560 0.94669 D10 0.78465 -0.00008 0.00000 -0.01587 -0.01587 0.76878 D11 -1.33194 0.00018 0.00000 -0.01674 -0.01674 -1.34868 D12 2.79992 0.00034 0.00000 -0.01479 -0.01479 2.78513 D13 -1.37426 -0.00038 0.00000 -0.01740 -0.01740 -1.39165 D14 2.79234 -0.00013 0.00000 -0.01827 -0.01827 2.77407 D15 0.64102 0.00004 0.00000 -0.01632 -0.01631 0.62470 D16 2.91030 -0.00089 0.00000 -0.01794 -0.01794 2.89236 D17 0.79371 -0.00063 0.00000 -0.01881 -0.01881 0.77490 D18 -1.35761 -0.00047 0.00000 -0.01685 -0.01686 -1.37447 D19 2.96994 0.00027 0.00000 0.00279 0.00279 2.97273 D20 -1.22122 0.00031 0.00000 0.00436 0.00436 -1.21686 D21 0.86326 0.00032 0.00000 0.00503 0.00503 0.86829 D22 -1.15807 0.00053 0.00000 0.00066 0.00066 -1.15741 D23 0.93395 0.00057 0.00000 0.00223 0.00224 0.93619 D24 3.01843 0.00058 0.00000 0.00290 0.00291 3.02134 D25 0.86490 -0.00083 0.00000 0.00451 0.00451 0.86942 D26 2.95693 -0.00079 0.00000 0.00609 0.00608 2.96301 D27 -1.24178 -0.00078 0.00000 0.00676 0.00676 -1.23502 D28 0.90727 0.00141 0.00000 0.00516 0.00515 0.91243 D29 -1.20206 0.00314 0.00000 0.00908 0.00908 -1.19299 D30 2.99953 0.00166 0.00000 0.00576 0.00576 3.00529 D31 -2.06661 0.00029 0.00000 0.01856 0.01855 -2.04806 D32 1.83664 -0.00052 0.00000 -0.00109 -0.00108 1.83556 D33 2.13117 0.00105 0.00000 0.01909 0.01908 2.15025 D34 -0.24876 0.00024 0.00000 -0.00056 -0.00055 -0.24931 D35 0.02696 0.00034 0.00000 0.02224 0.02223 0.04920 D36 -2.35297 -0.00047 0.00000 0.00259 0.00260 -2.35037 D37 -2.93782 -0.00146 0.00000 0.01544 0.01543 -2.92239 D38 -0.93769 0.00061 0.00000 0.01681 0.01680 -0.92089 D39 1.18511 0.00295 0.00000 0.01530 0.01531 1.20042 D40 1.19169 0.00041 0.00000 0.00369 0.00371 1.19539 D41 -3.00460 0.00047 0.00000 0.00368 0.00370 -3.00090 D42 -0.88815 0.00041 0.00000 0.00299 0.00301 -0.88514 D43 -1.17709 -0.00050 0.00000 -0.01187 -0.01189 -1.18898 D44 0.90981 -0.00044 0.00000 -0.01187 -0.01189 0.89792 D45 3.02626 -0.00050 0.00000 -0.01256 -0.01258 3.01368 D46 0.92484 -0.00017 0.00000 0.00672 0.00672 0.93156 D47 -1.51536 -0.00397 0.00000 -0.44846 -0.44846 -1.96382 Item Value Threshold Converged? Maximum Force 0.006645 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.599775 0.001800 NO RMS Displacement 0.067492 0.001200 NO Predicted change in Energy=-1.235492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687033 0.502932 1.277129 2 1 0 -1.480996 0.088166 2.263434 3 1 0 -1.331629 1.528951 1.244190 4 1 0 -2.764888 0.515855 1.122078 5 6 0 -1.041314 -0.371200 0.208537 6 6 0 0.516550 -0.270665 0.304684 7 1 0 0.775569 -0.334535 1.368218 8 6 0 1.059919 1.008113 -0.288377 9 1 0 -0.042989 1.443274 -0.934113 10 1 0 1.713147 0.826563 -1.138626 11 6 0 1.532061 2.087274 0.643082 12 1 0 2.439129 1.764107 1.163396 13 1 0 1.765691 3.003758 0.103556 14 1 0 0.787386 2.320858 1.403970 15 6 0 -1.532484 -1.805516 0.316772 16 1 0 -1.212119 -2.394844 -0.537781 17 1 0 -1.135704 -2.267501 1.219489 18 1 0 -2.620315 -1.810975 0.367406 19 8 0 -1.414150 0.042076 -1.106278 20 8 0 -1.171353 1.398696 -1.257694 21 8 0 1.036641 -1.417253 -0.347090 22 8 0 2.421200 -1.500225 -0.019479 23 1 0 2.833277 -1.326521 -0.871743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089624 0.000000 3 H 1.086329 1.771166 0.000000 4 H 1.089027 1.770308 1.759405 0.000000 5 C 1.524122 2.151032 2.183444 2.142926 0.000000 6 C 2.529798 2.820576 2.745369 3.471971 1.564063 7 H 2.602702 2.464177 2.815713 3.649463 2.155752 8 C 3.201837 3.716758 2.887825 4.106197 2.562149 9 H 2.911480 3.758788 2.532377 3.535076 2.365294 10 H 4.183519 4.724594 3.929608 5.025945 3.291890 11 C 3.643449 3.962384 2.978888 4.600279 3.585412 12 H 4.316099 4.402981 3.778947 5.351788 4.193420 13 H 4.421844 4.868954 3.615174 5.268130 4.390972 14 H 3.073059 3.296839 2.267790 3.994515 3.467042 15 C 2.505016 2.716280 3.466859 2.748836 1.519943 16 H 3.452035 3.752924 4.311132 3.693019 2.163631 17 H 2.825347 2.599657 3.801584 3.226577 2.151021 18 H 2.655706 2.915426 3.685724 2.450422 2.142763 19 O 2.442843 3.370690 2.782500 2.648496 1.427775 20 O 2.737453 3.769842 2.510394 2.997012 2.302015 21 O 3.707236 3.926783 4.101340 4.510764 2.391830 22 O 4.750938 4.791848 4.985628 5.680074 3.649068 23 H 5.328954 5.517574 5.475156 6.221666 4.134260 6 7 8 9 10 6 C 0.000000 7 H 1.096483 0.000000 8 C 1.510710 2.151247 0.000000 9 H 2.187531 3.021816 1.350091 0.000000 10 H 2.172302 2.917442 1.087470 1.872477 0.000000 11 C 2.589527 2.638799 1.501706 2.320143 2.190129 12 H 2.928138 2.685830 2.140418 3.265484 2.589468 13 H 3.510363 3.704579 2.152748 2.604455 2.507181 14 H 2.828034 2.655660 2.159077 2.631788 3.091075 15 C 2.560167 2.931968 3.873405 3.786548 4.424945 16 H 2.865341 3.439274 4.099326 4.031761 4.392682 17 H 2.748484 2.722397 4.221856 4.427401 4.821814 18 H 3.495198 3.835821 4.682032 4.350482 5.291845 19 O 2.411685 3.325633 2.779066 1.968014 3.224353 20 O 2.841973 3.700001 2.463880 1.174690 2.943102 21 O 1.417734 2.045170 2.426188 3.113328 2.473641 22 O 2.290107 2.447987 2.866558 3.946260 2.677270 23 H 2.804646 3.199317 2.989253 3.993566 2.441657 11 12 13 14 15 11 C 0.000000 12 H 1.094503 0.000000 13 H 1.088858 1.764515 0.000000 14 H 1.089979 1.759575 1.764797 0.000000 15 C 4.965051 5.406726 5.835454 4.857032 0.000000 16 H 5.386496 5.789860 6.198674 5.477797 1.086371 17 H 5.139385 5.388547 6.119605 4.978489 1.088927 18 H 5.702154 6.246021 6.518306 5.455175 1.089022 19 O 3.990395 4.792136 4.510725 4.042395 2.335095 20 O 3.375728 4.362429 3.613233 3.430962 3.588360 21 O 3.675268 3.790724 4.503325 4.135435 2.681765 22 O 3.754958 3.472085 4.553097 4.392748 3.979684 23 H 3.954979 3.721441 4.565333 4.761084 4.549931 16 17 18 19 20 16 H 0.000000 17 H 1.763534 0.000000 18 H 1.772930 1.771589 0.000000 19 O 2.510495 3.289509 2.657137 0.000000 20 O 3.861461 4.424783 3.878457 1.386468 0.000000 21 O 2.459465 2.810013 3.746845 2.951675 3.692425 22 O 3.777563 3.843868 5.065878 4.274311 4.779472 23 H 4.197389 4.583831 5.613542 4.468636 4.859303 21 22 23 21 O 0.000000 22 O 1.425207 0.000000 23 H 1.873871 0.962462 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 6 0 -1.690240 0.506433 1.279480 2 1 0 -1.480745 0.094364 2.266188 3 1 0 -1.344870 1.535857 1.246057 4 1 0 -2.768077 0.508706 1.123783 5 6 0 -1.035360 -0.362056 0.211863 6 6 0 0.521388 -0.246220 0.308864 7 1 0 0.780382 -0.306840 1.372594 8 6 0 1.052576 1.037414 -0.284740 9 1 0 -0.054150 1.461331 -0.931424 10 1 0 1.708057 0.861693 -1.134479 11 6 0 1.513580 2.121767 0.646267 12 1 0 2.423455 1.807839 1.167337 13 1 0 1.738555 3.040131 0.106260 14 1 0 0.766200 2.348566 1.406556 15 6 0 -1.512539 -1.801036 0.320777 16 1 0 -1.185913 -2.387775 -0.533187 17 1 0 -1.111799 -2.258512 1.224041 18 1 0 -2.600294 -1.817104 0.370771 19 8 0 -1.411434 0.046670 -1.103452 20 8 0 -1.181830 1.405498 -1.255643 21 8 0 1.053062 -1.388103 -0.341826 22 8 0 2.438169 -1.457305 -0.013340 23 1 0 2.849038 -1.280150 -0.865476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4994785 1.1922621 0.8775393 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.6376275238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6216184825 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001376 -0.000528 -0.006642 Ang= -0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -537.136473438 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000827 -0.000049007 0.000039266 2 1 -0.000013751 -0.000004580 0.000000356 3 1 0.000024124 -0.000004377 0.000014725 4 1 0.000000170 0.000014467 -0.000010798 5 6 0.000078048 0.000003715 0.000038528 6 6 -0.000226005 0.000288464 0.000210952 7 1 -0.000031026 0.000089784 -0.000121010 8 6 0.000165697 -0.000046938 0.000055208 9 1 -0.000142375 0.000066881 0.000012475 10 1 -0.000018700 -0.000058421 0.000153997 11 6 -0.000005833 -0.000023860 -0.000003768 12 1 -0.000019176 -0.000036184 -0.000023268 13 1 0.000004628 0.000007728 -0.000002699 14 1 -0.000019441 0.000006810 -0.000007366 15 6 0.000010981 -0.000008169 -0.000029738 16 1 0.000007931 -0.000009746 0.000015738 17 1 -0.000015308 -0.000004170 0.000005438 18 1 -0.000003672 -0.000003925 -0.000015880 19 8 -0.000095469 -0.000171956 0.000007820 20 8 0.000051926 0.000197565 -0.000078280 21 8 0.000620238 -0.000259916 -0.000173586 22 8 -0.000186779 0.000330411 -0.000119921 23 1 -0.000185383 -0.000324576 0.000031811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620238 RMS 0.000130441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558332 RMS 0.000117933 Search for a saddle point. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19674 0.00148 0.00205 0.00240 0.00335 Eigenvalues --- 0.00555 0.01117 0.01198 0.02453 0.03048 Eigenvalues --- 0.03909 0.04302 0.04397 0.04429 0.04599 Eigenvalues --- 0.04749 0.05535 0.05676 0.06266 0.06541 Eigenvalues --- 0.07334 0.07922 0.09757 0.11234 0.11826 Eigenvalues --- 0.12088 0.12414 0.12988 0.13872 0.14117 Eigenvalues --- 0.14545 0.14982 0.15084 0.16829 0.17578 Eigenvalues --- 0.18162 0.18319 0.22287 0.22879 0.24019 Eigenvalues --- 0.24948 0.26346 0.26826 0.27606 0.29267 Eigenvalues --- 0.30640 0.31547 0.31817 0.32792 0.32986 Eigenvalues --- 0.33091 0.33261 0.33440 0.33599 0.33629 Eigenvalues --- 0.33893 0.34270 0.34390 0.40105 0.49049 Eigenvalues --- 0.49326 0.61834 1.11665 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.92954 0.15191 0.10009 0.09843 0.09304 D46 D35 D39 D42 D29 1 0.08140 0.07091 -0.05472 0.05377 -0.05370 RFO step: Lambda0=5.192816727D-07 Lambda=-6.78965954D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01772373 RMS(Int)= 0.00100880 Iteration 2 RMS(Cart)= 0.00092525 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00000 0.00000 -0.00003 -0.00003 2.05906 R2 2.05286 0.00000 0.00000 -0.00003 -0.00003 2.05284 R3 2.05796 0.00000 0.00000 -0.00002 -0.00002 2.05795 R4 2.88017 0.00000 0.00000 -0.00002 -0.00002 2.88016 R5 2.95565 0.00010 0.00000 -0.00084 -0.00084 2.95481 R6 2.87228 0.00002 0.00000 0.00029 0.00029 2.87257 R7 2.69810 0.00013 0.00000 0.00008 0.00008 2.69819 R8 2.07205 -0.00013 0.00000 -0.00006 -0.00006 2.07199 R9 2.85483 -0.00016 0.00000 -0.00085 -0.00085 2.85398 R10 2.67913 0.00042 0.00000 0.00102 0.00102 2.68015 R11 2.05502 -0.00012 0.00000 -0.00106 -0.00106 2.05396 R12 2.83781 -0.00007 0.00000 -0.00004 -0.00004 2.83777 R13 2.21984 -0.00013 0.00000 0.00254 0.00254 2.22238 R14 2.06831 -0.00002 0.00000 -0.00011 -0.00011 2.06820 R15 2.05764 0.00001 0.00000 -0.00001 -0.00001 2.05764 R16 2.05976 0.00001 0.00000 -0.00001 -0.00001 2.05976 R17 2.05294 -0.00001 0.00000 -0.00005 -0.00005 2.05290 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R19 2.05795 0.00000 0.00000 0.00002 0.00002 2.05798 R20 2.62005 0.00025 0.00000 0.00127 0.00127 2.62131 R21 2.69325 -0.00038 0.00000 0.00086 0.00086 2.69411 R22 1.81879 -0.00017 0.00000 -0.00091 -0.00091 1.81788 A1 1.90191 0.00000 0.00000 -0.00011 -0.00011 1.90180 A2 1.89710 0.00000 0.00000 0.00014 0.00014 1.89724 A3 1.91369 0.00001 0.00000 0.00014 0.00014 1.91383 A4 1.88418 0.00000 0.00000 0.00002 0.00002 1.88420 A5 1.96257 -0.00001 0.00000 -0.00004 -0.00004 1.96253 A6 1.90319 0.00000 0.00000 -0.00014 -0.00014 1.90304 A7 1.91986 0.00001 0.00000 0.00012 0.00012 1.91998 A8 1.93305 0.00004 0.00000 -0.00047 -0.00047 1.93258 A9 1.94874 -0.00004 0.00000 0.00024 0.00024 1.94897 A10 1.95859 -0.00010 0.00000 0.00060 0.00060 1.95920 A11 1.87350 0.00013 0.00000 0.00007 0.00007 1.87357 A12 1.82796 -0.00005 0.00000 -0.00056 -0.00056 1.82740 A13 1.86625 -0.00007 0.00000 0.00020 0.00020 1.86645 A14 1.96983 0.00034 0.00000 0.00115 0.00115 1.97098 A15 1.85996 -0.00013 0.00000 -0.00141 -0.00141 1.85855 A16 1.92316 -0.00014 0.00000 -0.00113 -0.00113 1.92203 A17 1.88825 0.00006 0.00000 0.00039 0.00039 1.88864 A18 1.95213 -0.00006 0.00000 0.00076 0.00076 1.95289 A19 1.96240 -0.00007 0.00000 -0.00267 -0.00268 1.95972 A20 2.06904 0.00000 0.00000 -0.00135 -0.00136 2.06768 A21 1.99992 0.00004 0.00000 -0.00125 -0.00126 1.99866 A22 1.92117 -0.00006 0.00000 -0.00139 -0.00139 1.91978 A23 1.94441 0.00002 0.00000 -0.00015 -0.00015 1.94425 A24 1.95217 -0.00001 0.00000 0.00086 0.00086 1.95303 A25 1.88205 0.00002 0.00000 0.00008 0.00008 1.88214 A26 1.87300 0.00003 0.00000 0.00064 0.00064 1.87364 A27 1.88821 0.00000 0.00000 -0.00002 -0.00002 1.88819 A28 1.93971 0.00001 0.00000 0.00032 0.00032 1.94003 A29 1.91946 0.00001 0.00000 0.00010 0.00010 1.91956 A30 1.90799 0.00000 0.00000 -0.00028 -0.00028 1.90771 A31 1.89072 -0.00001 0.00000 0.00019 0.00019 1.89091 A32 1.90543 -0.00001 0.00000 -0.00022 -0.00022 1.90521 A33 1.90002 -0.00001 0.00000 -0.00012 -0.00012 1.89990 A34 1.91565 0.00028 0.00000 0.00031 0.00031 1.91596 A35 1.74697 0.00014 0.00000 0.00017 0.00017 1.74714 A36 1.87317 0.00023 0.00000 -0.00175 -0.00175 1.87142 A37 1.77407 -0.00022 0.00000 -0.00610 -0.00610 1.76797 D1 -1.18318 0.00007 0.00000 -0.00371 -0.00371 -1.18689 D2 0.99204 -0.00002 0.00000 -0.00318 -0.00318 0.98886 D3 3.02190 -0.00008 0.00000 -0.00403 -0.00403 3.01787 D4 0.93561 0.00006 0.00000 -0.00377 -0.00377 0.93184 D5 3.11083 -0.00003 0.00000 -0.00324 -0.00324 3.10759 D6 -1.14249 -0.00008 0.00000 -0.00410 -0.00410 -1.14659 D7 3.02479 0.00006 0.00000 -0.00387 -0.00387 3.02092 D8 -1.08318 -0.00002 0.00000 -0.00334 -0.00334 -1.08652 D9 0.94669 -0.00008 0.00000 -0.00419 -0.00419 0.94249 D10 0.76878 -0.00005 0.00000 -0.00041 -0.00041 0.76837 D11 -1.34868 -0.00003 0.00000 0.00016 0.00016 -1.34852 D12 2.78513 -0.00007 0.00000 -0.00054 -0.00054 2.78460 D13 -1.39165 -0.00004 0.00000 -0.00032 -0.00032 -1.39197 D14 2.77407 -0.00002 0.00000 0.00025 0.00025 2.77432 D15 0.62470 -0.00007 0.00000 -0.00045 -0.00045 0.62426 D16 2.89236 -0.00001 0.00000 -0.00001 -0.00001 2.89235 D17 0.77490 0.00000 0.00000 0.00056 0.00056 0.77546 D18 -1.37447 -0.00004 0.00000 -0.00013 -0.00013 -1.37460 D19 2.97273 0.00000 0.00000 0.00368 0.00368 2.97641 D20 -1.21686 0.00000 0.00000 0.00419 0.00419 -1.21267 D21 0.86829 0.00000 0.00000 0.00393 0.00393 0.87223 D22 -1.15741 -0.00002 0.00000 0.00392 0.00392 -1.15349 D23 0.93619 -0.00002 0.00000 0.00443 0.00443 0.94062 D24 3.02134 -0.00002 0.00000 0.00418 0.00418 3.02552 D25 0.86942 0.00005 0.00000 0.00398 0.00398 0.87339 D26 2.96301 0.00006 0.00000 0.00449 0.00449 2.96750 D27 -1.23502 0.00005 0.00000 0.00424 0.00424 -1.23078 D28 0.91243 -0.00012 0.00000 0.00164 0.00164 0.91406 D29 -1.19299 -0.00020 0.00000 0.00130 0.00130 -1.19169 D30 3.00529 -0.00013 0.00000 0.00085 0.00085 3.00614 D31 -2.04806 -0.00004 0.00000 -0.00948 -0.00948 -2.05754 D32 1.83556 -0.00001 0.00000 -0.00244 -0.00245 1.83311 D33 2.15025 -0.00007 0.00000 -0.00972 -0.00971 2.14054 D34 -0.24931 -0.00005 0.00000 -0.00268 -0.00268 -0.25199 D35 0.04920 -0.00001 0.00000 -0.00995 -0.00995 0.03925 D36 -2.35037 0.00001 0.00000 -0.00291 -0.00291 -2.35328 D37 -2.92239 0.00004 0.00000 -0.02154 -0.02154 -2.94393 D38 -0.92089 -0.00008 0.00000 -0.02182 -0.02182 -0.94271 D39 1.20042 -0.00025 0.00000 -0.02249 -0.02249 1.17793 D40 1.19539 -0.00004 0.00000 -0.00330 -0.00330 1.19209 D41 -3.00090 -0.00005 0.00000 -0.00421 -0.00421 -3.00511 D42 -0.88514 -0.00004 0.00000 -0.00374 -0.00374 -0.88888 D43 -1.18898 0.00002 0.00000 0.00446 0.00446 -1.18452 D44 0.89792 0.00002 0.00000 0.00355 0.00355 0.90147 D45 3.01368 0.00003 0.00000 0.00402 0.00402 3.01770 D46 0.93156 -0.00013 0.00000 -0.00095 -0.00095 0.93061 D47 -1.96382 -0.00056 0.00000 -0.09975 -0.09975 -2.06357 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.136245 0.001800 NO RMS Displacement 0.017542 0.001200 NO Predicted change in Energy=-3.410112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688724 0.503568 1.276488 2 1 0 -1.486536 0.088337 2.263374 3 1 0 -1.332887 1.529480 1.245442 4 1 0 -2.765950 0.516876 1.117214 5 6 0 -1.039250 -0.370132 0.209835 6 6 0 0.517791 -0.265976 0.308184 7 1 0 0.775537 -0.327710 1.372121 8 6 0 1.060568 1.012648 -0.284605 9 1 0 -0.040692 1.444668 -0.934183 10 1 0 1.722449 0.828064 -1.126749 11 6 0 1.526009 2.093217 0.648559 12 1 0 2.429380 1.769648 1.174896 13 1 0 1.764078 3.008599 0.109112 14 1 0 0.776397 2.328718 1.403985 15 6 0 -1.528238 -1.805297 0.318863 16 1 0 -1.202393 -2.396258 -0.532453 17 1 0 -1.135792 -2.264321 1.224981 18 1 0 -2.616333 -1.812482 0.363501 19 8 0 -1.411120 0.040412 -1.106157 20 8 0 -1.169655 1.397659 -1.260200 21 8 0 1.039794 -1.413467 -0.341643 22 8 0 2.430649 -1.476245 -0.034902 23 1 0 2.820515 -1.398619 -0.910905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089606 0.000000 3 H 1.086314 1.771069 0.000000 4 H 1.089019 1.770376 1.759397 0.000000 5 C 1.524113 2.151112 2.183399 2.142806 0.000000 6 C 2.529530 2.822345 2.743560 3.471361 1.563617 7 H 2.602451 2.466657 2.812588 3.649717 2.155495 8 C 3.202308 3.719446 2.887348 4.105256 2.562379 9 H 2.913545 3.762242 2.535296 3.534977 2.366304 10 H 4.185326 4.726279 3.931203 5.027717 3.293799 11 C 3.640850 3.962650 2.974450 4.596238 3.583451 12 H 4.309531 4.398407 3.770584 5.344551 4.188245 13 H 4.422645 4.871885 3.615277 5.267458 4.391426 14 H 3.069894 3.298290 2.261193 3.989139 3.465020 15 C 2.504728 2.714538 3.466619 2.749870 1.520097 16 H 3.452214 3.751080 4.311537 3.694924 2.163976 17 H 2.823047 2.595434 3.798972 3.225537 2.151230 18 H 2.656707 2.915317 3.686972 2.452831 2.142703 19 O 2.443067 3.370716 2.784504 2.646878 1.427819 20 O 2.739273 3.772308 2.514411 2.996003 2.302844 21 O 3.706506 3.927324 4.099925 4.509787 2.390627 22 O 4.754854 4.803574 4.983760 5.683709 3.650148 23 H 5.360619 5.553176 5.520357 6.244276 4.148690 6 7 8 9 10 6 C 0.000000 7 H 1.096452 0.000000 8 C 1.510260 2.150010 0.000000 9 H 2.186706 3.021025 1.349580 0.000000 10 H 2.169598 2.911496 1.086907 1.877751 0.000000 11 C 2.588078 2.635837 1.501685 2.319534 2.188817 12 H 2.923889 2.678247 2.139355 3.264212 2.585325 13 H 3.509374 3.701805 2.152617 2.606058 2.506755 14 H 2.828444 2.656619 2.159659 2.629868 3.090565 15 C 2.560441 2.932575 3.873875 3.787504 4.426212 16 H 2.864228 3.437804 4.099154 4.032821 4.393648 17 H 2.751043 2.724939 4.223905 4.429202 4.823175 18 H 3.495350 3.837531 4.681987 4.350510 5.293237 19 O 2.411417 3.325484 2.780186 1.969666 3.231111 20 O 2.841651 3.699970 2.464530 1.176033 2.950680 21 O 1.418272 2.045895 2.426875 3.112473 2.471208 22 O 2.289428 2.457283 2.852028 3.930390 2.646415 23 H 2.841055 3.246689 3.050226 4.033773 2.492078 11 12 13 14 15 11 C 0.000000 12 H 1.094443 0.000000 13 H 1.088855 1.764517 0.000000 14 H 1.089976 1.759941 1.764780 0.000000 15 C 4.963420 5.401460 5.835832 4.855812 0.000000 16 H 5.384640 5.784427 6.198713 5.476386 1.086346 17 H 5.138636 5.383853 6.120302 4.978405 1.088929 18 H 5.700416 6.240932 6.518860 5.453692 1.089034 19 O 3.989958 4.789876 4.513192 4.040098 2.334746 20 O 3.375465 4.361321 3.616204 3.428099 3.589004 21 O 3.676103 3.789863 4.503603 4.137698 2.680408 22 O 3.745203 3.464020 4.536395 4.391433 3.988259 23 H 4.037399 3.813328 4.645435 4.840472 4.537551 16 17 18 19 20 16 H 0.000000 17 H 1.763637 0.000000 18 H 1.772781 1.771527 0.000000 19 O 2.511984 3.289651 2.654363 0.000000 20 O 3.863223 4.425761 3.877407 1.387139 0.000000 21 O 2.455543 2.812728 3.744824 2.950462 3.691590 22 O 3.780605 3.863660 5.073835 4.266969 4.766850 23 H 4.162006 4.578626 5.599527 4.473887 4.884939 21 22 23 21 O 0.000000 22 O 1.425660 0.000000 23 H 1.869558 0.961979 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 6 0 -1.695167 0.514461 1.272397 2 1 0 -1.493379 0.105398 2.261937 3 1 0 -1.346062 1.542558 1.237460 4 1 0 -2.771943 0.519813 1.109650 5 6 0 -1.036488 -0.360075 0.212091 6 6 0 0.519503 -0.245064 0.314858 7 1 0 0.774249 -0.299897 1.379895 8 6 0 1.055658 1.034248 -0.282455 9 1 0 -0.046367 1.455749 -0.937622 10 1 0 1.721442 0.849981 -1.121587 11 6 0 1.510916 2.122426 0.646881 12 1 0 2.414730 1.807454 1.177652 13 1 0 1.744616 3.036737 0.103720 14 1 0 0.757342 2.356601 1.398769 15 6 0 -1.516268 -1.797919 0.326588 16 1 0 -1.183779 -2.390833 -0.520791 17 1 0 -1.123678 -2.249899 1.236178 18 1 0 -2.604428 -1.812139 0.367815 19 8 0 -1.406870 0.041568 -1.107064 20 8 0 -1.173944 1.399629 -1.266977 21 8 0 1.051201 -1.392201 -0.327693 22 8 0 2.441455 -1.444212 -0.016247 23 1 0 2.833595 -1.368256 -0.891380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5003135 1.1916962 0.8783796 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.6533421604 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6373593173 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001859 0.001129 0.000424 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -537.136505749 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006985 0.000004644 -0.000013218 2 1 0.000004273 -0.000001567 0.000005074 3 1 -0.000008880 0.000003772 -0.000004038 4 1 -0.000004444 -0.000002997 0.000002044 5 6 0.000008804 -0.000024389 -0.000021602 6 6 0.000103938 -0.000178409 -0.000035086 7 1 0.000000985 -0.000011506 0.000064053 8 6 -0.000060781 -0.000014157 -0.000002702 9 1 0.000103456 -0.000052686 -0.000002382 10 1 -0.000044665 0.000073166 -0.000091872 11 6 -0.000002495 0.000012239 -0.000013271 12 1 0.000010174 0.000007271 0.000004976 13 1 0.000002218 0.000001646 0.000000386 14 1 0.000003123 0.000002295 0.000001790 15 6 -0.000007231 0.000005584 -0.000012322 16 1 0.000001236 -0.000000255 -0.000006879 17 1 0.000003235 0.000000942 0.000002618 18 1 -0.000004378 0.000000672 -0.000000058 19 8 0.000049315 0.000203628 0.000001889 20 8 -0.000023564 -0.000194403 0.000068246 21 8 -0.000243757 0.000142889 -0.000035376 22 8 0.000056773 0.000055650 0.000112201 23 1 0.000059650 -0.000034027 -0.000024473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243757 RMS 0.000063237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261449 RMS 0.000072433 Search for a saddle point. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19634 0.00152 0.00205 0.00242 0.00351 Eigenvalues --- 0.00508 0.01107 0.01204 0.02444 0.03048 Eigenvalues --- 0.03910 0.04302 0.04398 0.04429 0.04599 Eigenvalues --- 0.04750 0.05535 0.05676 0.06266 0.06541 Eigenvalues --- 0.07334 0.07922 0.09757 0.11235 0.11826 Eigenvalues --- 0.12088 0.12414 0.12988 0.13872 0.14118 Eigenvalues --- 0.14545 0.14983 0.15085 0.16830 0.17600 Eigenvalues --- 0.18163 0.18321 0.22293 0.22909 0.24027 Eigenvalues --- 0.24965 0.26352 0.26856 0.27609 0.29292 Eigenvalues --- 0.30662 0.31552 0.31818 0.32799 0.32987 Eigenvalues --- 0.33091 0.33261 0.33440 0.33605 0.33631 Eigenvalues --- 0.33887 0.34271 0.34389 0.40132 0.49049 Eigenvalues --- 0.49330 0.61832 1.11698 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.92986 0.15072 0.09957 0.09845 0.09303 D46 D35 D42 D29 D44 1 0.08132 0.07127 0.05404 -0.05389 -0.05257 RFO step: Lambda0=3.142016687D-07 Lambda=-3.37140464D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441797 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00001 0.00000 0.00002 0.00002 2.05908 R2 2.05284 0.00000 0.00000 0.00006 0.00006 2.05290 R3 2.05795 0.00000 0.00000 0.00001 0.00001 2.05796 R4 2.88016 0.00000 0.00000 0.00004 0.00004 2.88020 R5 2.95481 -0.00011 0.00000 0.00022 0.00022 2.95503 R6 2.87257 -0.00001 0.00000 -0.00006 -0.00006 2.87250 R7 2.69819 -0.00011 0.00000 -0.00006 -0.00006 2.69813 R8 2.07199 0.00006 0.00000 0.00012 0.00012 2.07211 R9 2.85398 0.00008 0.00000 0.00022 0.00022 2.85420 R10 2.68015 -0.00020 0.00000 -0.00072 -0.00072 2.67943 R11 2.05396 0.00003 0.00000 0.00011 0.00011 2.05406 R12 2.83777 0.00002 0.00000 -0.00013 -0.00013 2.83765 R13 2.22238 0.00010 0.00000 -0.00077 -0.00077 2.22161 R14 2.06820 0.00001 0.00000 0.00003 0.00003 2.06823 R15 2.05764 0.00000 0.00000 0.00002 0.00002 2.05765 R16 2.05976 0.00000 0.00000 0.00006 0.00006 2.05982 R17 2.05290 0.00001 0.00000 0.00004 0.00004 2.05293 R18 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.05798 0.00000 0.00000 0.00002 0.00002 2.05799 R20 2.62131 -0.00024 0.00000 -0.00063 -0.00063 2.62068 R21 2.69411 0.00013 0.00000 0.00075 0.00075 2.69486 R22 1.81788 0.00004 0.00000 0.00004 0.00004 1.81792 A1 1.90180 0.00000 0.00000 -0.00003 -0.00003 1.90177 A2 1.89724 0.00000 0.00000 0.00004 0.00004 1.89728 A3 1.91383 0.00000 0.00000 -0.00004 -0.00004 1.91379 A4 1.88420 0.00000 0.00000 0.00004 0.00004 1.88424 A5 1.96253 0.00000 0.00000 -0.00010 -0.00010 1.96243 A6 1.90304 0.00000 0.00000 0.00010 0.00010 1.90314 A7 1.91998 0.00000 0.00000 -0.00030 -0.00030 1.91968 A8 1.93258 -0.00004 0.00000 0.00011 0.00011 1.93269 A9 1.94897 0.00003 0.00000 -0.00024 -0.00024 1.94874 A10 1.95920 0.00009 0.00000 0.00028 0.00028 1.95947 A11 1.87357 -0.00012 0.00000 0.00026 0.00026 1.87383 A12 1.82740 0.00004 0.00000 -0.00009 -0.00009 1.82731 A13 1.86645 0.00007 0.00000 -0.00025 -0.00025 1.86620 A14 1.97098 -0.00026 0.00000 -0.00010 -0.00010 1.97088 A15 1.85855 0.00007 0.00000 0.00041 0.00041 1.85896 A16 1.92203 0.00009 0.00000 0.00012 0.00012 1.92215 A17 1.88864 -0.00005 0.00000 -0.00003 -0.00003 1.88861 A18 1.95289 0.00009 0.00000 -0.00015 -0.00015 1.95275 A19 1.95972 0.00006 0.00000 0.00054 0.00054 1.96026 A20 2.06768 0.00002 0.00000 0.00042 0.00042 2.06810 A21 1.99866 -0.00004 0.00000 0.00055 0.00055 1.99921 A22 1.91978 0.00001 0.00000 0.00010 0.00010 1.91988 A23 1.94425 0.00000 0.00000 0.00006 0.00006 1.94431 A24 1.95303 0.00000 0.00000 -0.00015 -0.00015 1.95288 A25 1.88214 -0.00001 0.00000 -0.00002 -0.00002 1.88211 A26 1.87364 -0.00001 0.00000 0.00001 0.00001 1.87365 A27 1.88819 0.00000 0.00000 0.00001 0.00001 1.88820 A28 1.94003 0.00000 0.00000 -0.00003 -0.00003 1.94000 A29 1.91956 0.00000 0.00000 0.00008 0.00008 1.91964 A30 1.90771 0.00000 0.00000 -0.00008 -0.00008 1.90763 A31 1.89091 0.00000 0.00000 0.00001 0.00001 1.89092 A32 1.90521 0.00000 0.00000 -0.00003 -0.00003 1.90519 A33 1.89990 0.00000 0.00000 0.00005 0.00005 1.89995 A34 1.91596 -0.00026 0.00000 -0.00015 -0.00015 1.91582 A35 1.74714 -0.00011 0.00000 -0.00032 -0.00032 1.74682 A36 1.87142 -0.00018 0.00000 -0.00128 -0.00128 1.87014 A37 1.76797 0.00009 0.00000 -0.00003 -0.00003 1.76794 D1 -1.18689 -0.00007 0.00000 -0.00082 -0.00082 -1.18771 D2 0.98886 0.00002 0.00000 -0.00061 -0.00061 0.98825 D3 3.01787 0.00006 0.00000 -0.00079 -0.00079 3.01708 D4 0.93184 -0.00007 0.00000 -0.00095 -0.00095 0.93088 D5 3.10759 0.00002 0.00000 -0.00074 -0.00074 3.10684 D6 -1.14659 0.00006 0.00000 -0.00093 -0.00093 -1.14752 D7 3.02092 -0.00007 0.00000 -0.00090 -0.00090 3.02001 D8 -1.08652 0.00002 0.00000 -0.00069 -0.00069 -1.08721 D9 0.94249 0.00006 0.00000 -0.00088 -0.00088 0.94161 D10 0.76837 0.00001 0.00000 -0.00329 -0.00329 0.76508 D11 -1.34852 0.00001 0.00000 -0.00321 -0.00321 -1.35173 D12 2.78460 0.00002 0.00000 -0.00325 -0.00325 2.78135 D13 -1.39197 0.00000 0.00000 -0.00340 -0.00340 -1.39538 D14 2.77432 0.00000 0.00000 -0.00332 -0.00332 2.77100 D15 0.62426 0.00001 0.00000 -0.00336 -0.00336 0.62090 D16 2.89235 -0.00003 0.00000 -0.00359 -0.00359 2.88876 D17 0.77546 -0.00002 0.00000 -0.00351 -0.00351 0.77195 D18 -1.37460 -0.00002 0.00000 -0.00355 -0.00355 -1.37815 D19 2.97641 0.00000 0.00000 0.00011 0.00011 2.97652 D20 -1.21267 0.00000 0.00000 0.00015 0.00015 -1.21252 D21 0.87223 0.00000 0.00000 0.00021 0.00021 0.87244 D22 -1.15349 0.00003 0.00000 -0.00001 -0.00001 -1.15349 D23 0.94062 0.00003 0.00000 0.00004 0.00004 0.94066 D24 3.02552 0.00003 0.00000 0.00010 0.00010 3.02562 D25 0.87339 -0.00004 0.00000 0.00039 0.00039 0.87378 D26 2.96750 -0.00004 0.00000 0.00043 0.00043 2.96793 D27 -1.23078 -0.00004 0.00000 0.00049 0.00049 -1.23029 D28 0.91406 0.00011 0.00000 -0.00039 -0.00039 0.91367 D29 -1.19169 0.00017 0.00000 -0.00004 -0.00004 -1.19173 D30 3.00614 0.00010 0.00000 -0.00044 -0.00044 3.00570 D31 -2.05754 0.00005 0.00000 0.00663 0.00663 -2.05091 D32 1.83311 0.00002 0.00000 0.00457 0.00457 1.83768 D33 2.14054 0.00007 0.00000 0.00693 0.00693 2.14746 D34 -0.25199 0.00005 0.00000 0.00487 0.00487 -0.24712 D35 0.03925 0.00002 0.00000 0.00698 0.00698 0.04623 D36 -2.35328 -0.00001 0.00000 0.00492 0.00492 -2.34836 D37 -2.94393 -0.00005 0.00000 0.00262 0.00262 -2.94131 D38 -0.94271 0.00004 0.00000 0.00252 0.00252 -0.94019 D39 1.17793 0.00017 0.00000 0.00256 0.00256 1.18049 D40 1.19209 0.00004 0.00000 0.00071 0.00071 1.19280 D41 -3.00511 0.00003 0.00000 0.00079 0.00079 -3.00432 D42 -0.88888 0.00003 0.00000 0.00074 0.00074 -0.88815 D43 -1.18452 -0.00003 0.00000 -0.00138 -0.00138 -1.18590 D44 0.90147 -0.00003 0.00000 -0.00131 -0.00131 0.90016 D45 3.01770 -0.00003 0.00000 -0.00136 -0.00136 3.01633 D46 0.93061 0.00009 0.00000 0.00166 0.00166 0.93228 D47 -2.06357 -0.00006 0.00000 -0.00876 -0.00876 -2.07233 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.015921 0.001800 NO RMS Displacement 0.004422 0.001200 NO Predicted change in Energy=-1.528599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690035 0.501384 1.277869 2 1 0 -1.488323 0.084080 2.263990 3 1 0 -1.334079 1.527356 1.249150 4 1 0 -2.767188 0.515083 1.118081 5 6 0 -1.039919 -0.370064 0.209732 6 6 0 0.517121 -0.264767 0.308738 7 1 0 0.774101 -0.324728 1.373025 8 6 0 1.059287 1.013478 -0.285721 9 1 0 -0.042926 1.446915 -0.932138 10 1 0 1.716598 0.828988 -1.131531 11 6 0 1.529181 2.093697 0.645505 12 1 0 2.434505 1.769650 1.168212 13 1 0 1.765566 3.008995 0.105156 14 1 0 0.782690 2.329537 1.403957 15 6 0 -1.528111 -1.805678 0.315923 16 1 0 -1.201642 -2.394847 -0.536420 17 1 0 -1.135766 -2.266230 1.221306 18 1 0 -2.616231 -1.813484 0.360092 19 8 0 -1.412122 0.042776 -1.105415 20 8 0 -1.171965 1.400251 -1.256466 21 8 0 1.040588 -1.412412 -0.338809 22 8 0 2.430784 -1.473810 -0.026999 23 1 0 2.823485 -1.404783 -0.902480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089617 0.000000 3 H 1.086346 1.771083 0.000000 4 H 1.089026 1.770414 1.759453 0.000000 5 C 1.524135 2.151114 2.183374 2.142905 0.000000 6 C 2.529375 2.822501 2.742813 3.471295 1.563733 7 H 2.600670 2.465666 2.808911 3.648425 2.155452 8 C 3.204033 3.722247 2.889308 4.106211 2.562485 9 H 2.913954 3.763207 2.536053 3.534588 2.366278 10 H 4.185413 4.728210 3.932174 5.026293 3.291671 11 C 3.646738 3.970313 2.980502 4.601537 3.586125 12 H 4.316521 4.407999 3.777233 5.351080 4.191501 13 H 4.427702 4.878881 3.621019 5.271762 4.393145 14 H 3.077728 3.307451 2.268958 3.996949 3.469283 15 C 2.504814 2.714357 3.466651 2.750400 1.520064 16 H 3.452293 3.750942 4.311551 3.695402 2.163942 17 H 2.823137 2.595274 3.798868 3.226127 2.151259 18 H 2.656833 2.915090 3.687213 2.453478 2.142622 19 O 2.442867 3.370520 2.784609 2.646359 1.427790 20 O 2.738469 3.771737 2.514070 2.994450 2.302431 21 O 3.705747 3.925487 4.099133 4.509648 2.390794 22 O 4.752391 4.799485 4.980939 5.682061 3.649668 23 H 5.362765 5.552921 5.523793 6.246933 4.151331 6 7 8 9 10 6 C 0.000000 7 H 1.096513 0.000000 8 C 1.510376 2.150248 0.000000 9 H 2.187071 3.019938 1.349294 0.000000 10 H 2.170119 2.914131 1.086963 1.875505 0.000000 11 C 2.588442 2.635946 1.501618 2.319225 2.189172 12 H 2.924707 2.680542 2.139379 3.263938 2.586320 13 H 3.509641 3.701919 2.152604 2.605133 2.506835 14 H 2.828506 2.654459 2.159521 2.630209 3.090717 15 C 2.560748 2.934426 3.873531 3.787187 4.423202 16 H 2.864555 3.440194 4.097722 4.032165 4.389008 17 H 2.751485 2.727644 4.224438 4.429342 4.822053 18 H 3.495576 3.838851 4.681689 4.349937 5.289707 19 O 2.411719 3.325251 2.778852 1.968839 3.226097 20 O 2.841683 3.698236 2.463823 1.175626 2.947160 21 O 1.417894 2.045592 2.426543 3.114770 2.471693 22 O 2.288364 2.454599 2.852112 3.933085 2.651967 23 H 2.843589 3.247216 3.056267 4.043435 2.503476 11 12 13 14 15 11 C 0.000000 12 H 1.094459 0.000000 13 H 1.088864 1.764524 0.000000 14 H 1.090009 1.759984 1.764820 0.000000 15 C 4.965963 5.404784 5.837277 4.860414 0.000000 16 H 5.385292 5.785358 6.198181 5.479274 1.086366 17 H 5.142223 5.388690 6.123032 4.983464 1.088927 18 H 5.703680 6.245145 6.520846 5.459573 1.089044 19 O 3.990396 4.790408 4.512387 4.042700 2.334617 20 O 3.375582 4.361439 3.615406 3.429592 3.588485 21 O 3.674289 3.786771 4.502392 4.135931 2.679841 22 O 3.740623 3.456671 4.533820 4.385123 3.987553 23 H 4.038668 3.809999 4.649296 4.840417 4.536696 16 17 18 19 20 16 H 0.000000 17 H 1.763656 0.000000 18 H 1.772788 1.771565 0.000000 19 O 2.511984 3.289607 2.653920 0.000000 20 O 3.862916 4.425353 3.876501 1.386806 0.000000 21 O 2.455977 2.810602 3.744549 2.953141 3.694396 22 O 3.781843 3.860891 5.073222 4.269771 4.769866 23 H 4.161235 4.574738 5.599253 4.480733 4.894604 21 22 23 21 O 0.000000 22 O 1.426058 0.000000 23 H 1.869894 0.962001 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 6 0 -1.693947 0.511227 1.275941 2 1 0 -1.491916 0.097864 2.263655 3 1 0 -1.343432 1.539003 1.244928 4 1 0 -2.770846 0.518693 1.114044 5 6 0 -1.037109 -0.359812 0.211590 6 6 0 0.519150 -0.245890 0.313282 7 1 0 0.774385 -0.301394 1.378231 8 6 0 1.055619 1.033516 -0.283842 9 1 0 -0.047643 1.459171 -0.933632 10 1 0 1.715546 0.850104 -1.127848 11 6 0 1.517921 2.118927 0.645145 12 1 0 2.423951 1.801247 1.170530 13 1 0 1.750451 3.033910 0.102597 14 1 0 0.768710 2.352958 1.401473 15 6 0 -1.517816 -1.797707 0.321010 16 1 0 -1.186548 -2.387583 -0.528990 17 1 0 -1.124767 -2.253530 1.228479 18 1 0 -2.605962 -1.811214 0.363110 19 8 0 -1.408967 0.047222 -1.105463 20 8 0 -1.175786 1.405522 -1.259992 21 8 0 1.050005 -1.392582 -0.329923 22 8 0 2.439903 -1.445630 -0.015265 23 1 0 2.833924 -1.377033 -0.890186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5011842 1.1914870 0.8777517 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.6356128321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6196371880 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000932 -0.000478 0.000583 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -537.136507059 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005839 0.000001360 0.000003247 2 1 -0.000000026 -0.000000292 -0.000002026 3 1 0.000016965 0.000008464 -0.000001783 4 1 0.000000913 0.000000095 0.000000542 5 6 -0.000010683 -0.000002418 -0.000001272 6 6 -0.000008328 -0.000023487 0.000008942 7 1 0.000003529 0.000002716 0.000001033 8 6 0.000020111 0.000013717 -0.000003429 9 1 0.000004643 0.000004110 0.000007514 10 1 0.000009549 -0.000020577 -0.000004500 11 6 -0.000000717 -0.000003684 0.000005805 12 1 -0.000001157 0.000003956 0.000005884 13 1 -0.000001226 -0.000001183 0.000001175 14 1 -0.000015964 -0.000002673 0.000004159 15 6 0.000002172 -0.000001126 0.000003701 16 1 -0.000002171 0.000001329 -0.000000321 17 1 0.000001578 -0.000000275 -0.000001995 18 1 0.000001343 0.000000291 0.000001221 19 8 -0.000007059 -0.000038630 0.000001587 20 8 -0.000026515 0.000039837 -0.000019850 21 8 0.000012048 0.000019939 -0.000018911 22 8 -0.000003353 -0.000000043 0.000021056 23 1 -0.000001490 -0.000001423 -0.000011782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039837 RMS 0.000011189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046900 RMS 0.000014175 Search for a saddle point. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19642 0.00157 0.00205 0.00275 0.00423 Eigenvalues --- 0.00485 0.01083 0.01197 0.02438 0.03048 Eigenvalues --- 0.03913 0.04302 0.04398 0.04429 0.04599 Eigenvalues --- 0.04754 0.05535 0.05678 0.06271 0.06544 Eigenvalues --- 0.07334 0.07923 0.09765 0.11255 0.11827 Eigenvalues --- 0.12091 0.12414 0.12989 0.13873 0.14119 Eigenvalues --- 0.14548 0.14987 0.15088 0.16838 0.17613 Eigenvalues --- 0.18164 0.18327 0.22294 0.22938 0.24036 Eigenvalues --- 0.24974 0.26357 0.26903 0.27613 0.29325 Eigenvalues --- 0.30670 0.31554 0.31820 0.32803 0.32989 Eigenvalues --- 0.33092 0.33262 0.33441 0.33608 0.33632 Eigenvalues --- 0.33885 0.34272 0.34390 0.40136 0.49050 Eigenvalues --- 0.49339 0.61834 1.11779 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.92961 0.15052 0.09944 0.09843 0.09322 D46 D35 D42 D29 D44 1 0.08143 0.07291 0.05420 -0.05384 -0.05298 RFO step: Lambda0=2.634819321D-09 Lambda=-2.58914474D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132429 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R2 2.05290 0.00001 0.00000 0.00000 0.00000 2.05290 R3 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R4 2.88020 0.00000 0.00000 0.00001 0.00001 2.88020 R5 2.95503 0.00001 0.00000 -0.00006 -0.00006 2.95496 R6 2.87250 0.00000 0.00000 -0.00001 -0.00001 2.87249 R7 2.69813 0.00002 0.00000 -0.00001 -0.00001 2.69812 R8 2.07211 0.00000 0.00000 0.00002 0.00002 2.07213 R9 2.85420 -0.00001 0.00000 0.00001 0.00001 2.85421 R10 2.67943 -0.00001 0.00000 -0.00007 -0.00007 2.67936 R11 2.05406 0.00001 0.00000 0.00001 0.00001 2.05407 R12 2.83765 0.00000 0.00000 0.00003 0.00003 2.83768 R13 2.22161 0.00001 0.00000 0.00020 0.00020 2.22181 R14 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 R15 2.05765 0.00000 0.00000 -0.00001 -0.00001 2.05765 R16 2.05982 0.00001 0.00000 0.00001 0.00001 2.05983 R17 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R19 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R20 2.62068 0.00004 0.00000 0.00015 0.00015 2.62083 R21 2.69486 0.00000 0.00000 0.00007 0.00007 2.69493 R22 1.81792 0.00001 0.00000 0.00001 0.00001 1.81793 A1 1.90177 0.00000 0.00000 0.00000 0.00000 1.90177 A2 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A3 1.91379 0.00000 0.00000 -0.00001 -0.00001 1.91378 A4 1.88424 0.00001 0.00000 0.00002 0.00002 1.88426 A5 1.96243 -0.00001 0.00000 -0.00002 -0.00002 1.96241 A6 1.90314 0.00001 0.00000 0.00001 0.00001 1.90315 A7 1.91968 -0.00003 0.00000 -0.00007 -0.00007 1.91961 A8 1.93269 0.00003 0.00000 0.00004 0.00004 1.93274 A9 1.94874 0.00000 0.00000 0.00005 0.00005 1.94879 A10 1.95947 -0.00001 0.00000 -0.00006 -0.00006 1.95942 A11 1.87383 0.00004 0.00000 0.00000 0.00000 1.87383 A12 1.82731 -0.00002 0.00000 0.00004 0.00004 1.82734 A13 1.86620 -0.00002 0.00000 -0.00006 -0.00006 1.86614 A14 1.97088 0.00002 0.00000 -0.00001 -0.00001 1.97086 A15 1.85896 0.00002 0.00000 0.00008 0.00008 1.85904 A16 1.92215 -0.00001 0.00000 -0.00002 -0.00002 1.92213 A17 1.88861 0.00001 0.00000 0.00007 0.00007 1.88868 A18 1.95275 -0.00002 0.00000 -0.00005 -0.00005 1.95269 A19 1.96026 -0.00001 0.00000 -0.00011 -0.00011 1.96015 A20 2.06810 -0.00003 0.00000 -0.00010 -0.00010 2.06800 A21 1.99921 0.00004 0.00000 0.00014 0.00014 1.99935 A22 1.91988 0.00001 0.00000 0.00009 0.00009 1.91997 A23 1.94431 0.00000 0.00000 -0.00001 -0.00001 1.94430 A24 1.95288 -0.00002 0.00000 -0.00005 -0.00005 1.95282 A25 1.88211 0.00000 0.00000 0.00001 0.00001 1.88212 A26 1.87365 0.00000 0.00000 -0.00001 -0.00001 1.87363 A27 1.88820 0.00000 0.00000 -0.00002 -0.00002 1.88818 A28 1.94000 0.00000 0.00000 -0.00002 -0.00002 1.93998 A29 1.91964 0.00000 0.00000 -0.00001 -0.00001 1.91963 A30 1.90763 0.00000 0.00000 0.00005 0.00005 1.90767 A31 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A32 1.90519 0.00000 0.00000 0.00000 0.00000 1.90518 A33 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A34 1.91582 0.00005 0.00000 0.00002 0.00002 1.91583 A35 1.74682 0.00001 0.00000 0.00003 0.00003 1.74685 A36 1.87014 0.00000 0.00000 -0.00008 -0.00008 1.87006 A37 1.76794 -0.00001 0.00000 -0.00013 -0.00013 1.76781 D1 -1.18771 0.00001 0.00000 -0.00018 -0.00018 -1.18789 D2 0.98825 0.00000 0.00000 -0.00028 -0.00028 0.98798 D3 3.01708 -0.00001 0.00000 -0.00017 -0.00017 3.01691 D4 0.93088 0.00001 0.00000 -0.00021 -0.00021 0.93067 D5 3.10684 -0.00001 0.00000 -0.00030 -0.00030 3.10654 D6 -1.14752 -0.00001 0.00000 -0.00020 -0.00020 -1.14771 D7 3.02001 0.00001 0.00000 -0.00019 -0.00019 3.01982 D8 -1.08721 0.00000 0.00000 -0.00028 -0.00028 -1.08749 D9 0.94161 -0.00001 0.00000 -0.00018 -0.00018 0.94144 D10 0.76508 0.00000 0.00000 0.00099 0.00099 0.76606 D11 -1.35173 0.00001 0.00000 0.00105 0.00105 -1.35068 D12 2.78135 0.00001 0.00000 0.00108 0.00108 2.78243 D13 -1.39538 0.00000 0.00000 0.00102 0.00102 -1.39435 D14 2.77100 0.00000 0.00000 0.00109 0.00109 2.77209 D15 0.62090 0.00000 0.00000 0.00111 0.00111 0.62201 D16 2.88876 0.00000 0.00000 0.00101 0.00101 2.88977 D17 0.77195 0.00001 0.00000 0.00107 0.00107 0.77302 D18 -1.37815 0.00001 0.00000 0.00110 0.00110 -1.37706 D19 2.97652 0.00001 0.00000 -0.00042 -0.00042 2.97610 D20 -1.21252 0.00001 0.00000 -0.00045 -0.00045 -1.21296 D21 0.87244 0.00001 0.00000 -0.00043 -0.00043 0.87201 D22 -1.15349 -0.00002 0.00000 -0.00052 -0.00052 -1.15401 D23 0.94066 -0.00002 0.00000 -0.00055 -0.00055 0.94011 D24 3.02562 -0.00002 0.00000 -0.00053 -0.00053 3.02509 D25 0.87378 0.00001 0.00000 -0.00052 -0.00052 0.87326 D26 2.96793 0.00001 0.00000 -0.00055 -0.00055 2.96738 D27 -1.23029 0.00001 0.00000 -0.00053 -0.00053 -1.23083 D28 0.91367 -0.00004 0.00000 -0.00002 -0.00002 0.91365 D29 -1.19173 -0.00002 0.00000 0.00004 0.00004 -1.19170 D30 3.00570 -0.00002 0.00000 0.00008 0.00008 3.00578 D31 -2.05091 -0.00002 0.00000 -0.00190 -0.00190 -2.05282 D32 1.83768 -0.00003 0.00000 -0.00188 -0.00188 1.83580 D33 2.14746 -0.00001 0.00000 -0.00181 -0.00181 2.14566 D34 -0.24712 -0.00002 0.00000 -0.00179 -0.00179 -0.24891 D35 0.04623 0.00000 0.00000 -0.00185 -0.00185 0.04438 D36 -2.34836 -0.00001 0.00000 -0.00183 -0.00183 -2.35018 D37 -2.94131 0.00002 0.00000 0.00070 0.00070 -2.94061 D38 -0.94019 0.00001 0.00000 0.00071 0.00071 -0.93948 D39 1.18049 -0.00001 0.00000 0.00070 0.00070 1.18119 D40 1.19280 -0.00001 0.00000 -0.00051 -0.00051 1.19230 D41 -3.00432 0.00000 0.00000 -0.00044 -0.00044 -3.00477 D42 -0.88815 -0.00001 0.00000 -0.00052 -0.00052 -0.88866 D43 -1.18590 0.00000 0.00000 -0.00038 -0.00038 -1.18629 D44 0.90016 0.00001 0.00000 -0.00032 -0.00032 0.89984 D45 3.01633 0.00000 0.00000 -0.00039 -0.00039 3.01594 D46 0.93228 -0.00001 0.00000 -0.00034 -0.00034 0.93194 D47 -2.07233 -0.00001 0.00000 -0.00184 -0.00184 -2.07417 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005372 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-1.281398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689142 0.501983 1.277684 2 1 0 -1.487365 0.084858 2.263866 3 1 0 -1.332729 1.527789 1.248596 4 1 0 -2.766326 0.516102 1.118154 5 6 0 -1.039646 -0.370032 0.209629 6 6 0 0.517414 -0.265084 0.308146 7 1 0 0.774701 -0.325768 1.372329 8 6 0 1.059579 1.013492 -0.285623 9 1 0 -0.042492 1.446427 -0.932873 10 1 0 1.718036 0.829282 -1.130608 11 6 0 1.527680 2.093888 0.646326 12 1 0 2.432237 1.770183 1.170569 13 1 0 1.764644 3.009234 0.106320 14 1 0 0.779847 2.329537 1.403526 15 6 0 -1.528081 -1.805505 0.316524 16 1 0 -1.202402 -2.394920 -0.535951 17 1 0 -1.135102 -2.265940 1.221693 18 1 0 -2.616166 -1.813101 0.361562 19 8 0 -1.412126 0.042409 -1.105561 20 8 0 -1.171633 1.399836 -1.257235 21 8 0 1.040536 -1.412292 -0.340377 22 8 0 2.430652 -1.474496 -0.028212 23 1 0 2.823481 -1.406494 -0.903724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089616 0.000000 3 H 1.086349 1.771083 0.000000 4 H 1.089024 1.770415 1.759467 0.000000 5 C 1.524139 2.151109 2.183363 2.142913 0.000000 6 C 2.529286 2.822489 2.742603 3.471212 1.563699 7 H 2.600895 2.465846 2.809314 3.648592 2.155385 8 C 3.203285 3.721449 2.888160 4.105549 2.562451 9 H 2.913759 3.763067 2.535772 3.534330 2.366252 10 H 4.185195 4.727708 3.931373 5.026382 3.292324 11 C 3.644272 3.967762 2.977438 4.598969 3.585075 12 H 4.313418 4.404419 3.773568 5.347946 4.190215 13 H 4.425725 4.876735 3.618452 5.269649 4.392511 14 H 3.074361 3.304394 2.264902 3.993160 3.467509 15 C 2.504849 2.714272 3.466665 2.750586 1.520059 16 H 3.452280 3.750931 4.311524 3.695399 2.163920 17 H 2.823383 2.595470 3.798968 3.226666 2.151245 18 H 2.656740 2.914653 3.687218 2.453603 2.142649 19 O 2.442909 3.370535 2.784728 2.646346 1.427786 20 O 2.738571 3.771871 2.514262 2.994412 2.302508 21 O 3.705902 3.926045 4.098938 4.509791 2.390809 22 O 4.752320 4.799591 4.980662 5.682008 3.649572 23 H 5.363263 5.553482 5.524181 6.247424 4.151813 6 7 8 9 10 6 C 0.000000 7 H 1.096524 0.000000 8 C 1.510384 2.150251 0.000000 9 H 2.186982 3.020337 1.349416 0.000000 10 H 2.170056 2.913540 1.086968 1.876013 0.000000 11 C 2.588388 2.636056 1.501634 2.319162 2.189282 12 H 2.924489 2.679766 2.139456 3.263981 2.586657 13 H 3.509626 3.702027 2.152608 2.605384 2.506861 14 H 2.828566 2.655494 2.159502 2.629617 3.090760 15 C 2.560667 2.933794 3.873668 3.787219 4.424203 16 H 2.864694 3.439747 4.098353 4.032231 4.390679 17 H 2.751146 2.726592 4.224133 4.429178 4.822252 18 H 3.495502 3.838201 4.681834 4.350158 5.290941 19 O 2.411690 3.325313 2.779321 1.969006 3.227648 20 O 2.841700 3.698721 2.464061 1.175731 2.948178 21 O 1.417859 2.045620 2.426477 3.113884 2.471463 22 O 2.288295 2.454234 2.852401 3.932765 2.651508 23 H 2.844185 3.247443 3.057733 4.043984 2.504432 11 12 13 14 15 11 C 0.000000 12 H 1.094459 0.000000 13 H 1.088860 1.764526 0.000000 14 H 1.090016 1.759983 1.764810 0.000000 15 C 4.965048 5.403615 5.836774 4.858670 0.000000 16 H 5.385213 5.785404 6.198448 5.478264 1.086366 17 H 5.140968 5.386911 6.122094 4.981817 1.088928 18 H 5.702377 6.243460 6.520088 5.457109 1.089043 19 O 3.990004 4.790105 4.512491 4.041190 2.334643 20 O 3.375136 4.361110 3.615408 3.428158 3.588591 21 O 3.674805 3.787868 4.502639 4.136477 2.680285 22 O 3.742155 3.459050 4.534920 4.386992 3.987478 23 H 4.041587 3.814059 4.651879 4.843322 4.536993 16 17 18 19 20 16 H 0.000000 17 H 1.763655 0.000000 18 H 1.772786 1.771564 0.000000 19 O 2.511776 3.289579 2.654256 0.000000 20 O 3.862819 4.425419 3.876872 1.386884 0.000000 21 O 2.456538 2.811081 3.744974 2.952493 3.693560 22 O 3.782071 3.860473 5.073160 4.269500 4.769565 23 H 4.161728 4.574541 5.599646 4.481119 4.895038 21 22 23 21 O 0.000000 22 O 1.426093 0.000000 23 H 1.869836 0.962009 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 6 0 -1.693845 0.510992 1.275396 2 1 0 -1.491567 0.098542 2.263440 3 1 0 -1.343843 1.538920 1.243527 4 1 0 -2.770751 0.517765 1.113523 5 6 0 -1.036568 -0.360575 0.211744 6 6 0 0.519584 -0.245467 0.313216 7 1 0 0.774956 -0.300867 1.378148 8 6 0 1.054956 1.034455 -0.283807 9 1 0 -0.048425 1.458200 -0.934894 10 1 0 1.716379 0.851500 -1.126745 11 6 0 1.514232 2.120981 0.645403 12 1 0 2.419681 1.804795 1.172687 13 1 0 1.746585 3.035942 0.102747 14 1 0 0.763301 2.354510 1.400189 15 6 0 -1.516176 -1.798725 0.322553 16 1 0 -1.184955 -2.389002 -0.527186 17 1 0 -1.122252 -2.253556 1.230142 18 1 0 -2.604286 -1.813031 0.365298 19 8 0 -1.408809 0.044983 -1.105652 20 8 0 -1.176550 1.403370 -1.261499 21 8 0 1.051319 -1.391574 -0.330226 22 8 0 2.441125 -1.443932 -0.014887 23 1 0 2.835401 -1.376464 -0.889790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5009005 1.1916197 0.8779320 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.6422051195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6262279951 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000064 -0.000473 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -537.136507187 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001036 0.000001109 -0.000001449 2 1 0.000000623 0.000000327 -0.000000204 3 1 -0.000006866 -0.000003448 -0.000000600 4 1 0.000000344 -0.000001284 0.000000316 5 6 -0.000002508 0.000001907 -0.000001298 6 6 0.000000644 -0.000001064 0.000005008 7 1 0.000002566 -0.000003863 -0.000000149 8 6 -0.000006682 0.000000292 -0.000006216 9 1 0.000001722 -0.000000261 0.000001465 10 1 0.000003932 -0.000001426 0.000001581 11 6 -0.000002819 0.000002317 0.000001289 12 1 0.000000001 0.000000486 0.000000078 13 1 -0.000000007 -0.000000444 0.000000491 14 1 0.000006314 0.000000502 -0.000000858 15 6 0.000000008 -0.000000118 0.000001486 16 1 0.000000169 0.000000554 -0.000000810 17 1 0.000000308 -0.000000162 -0.000000747 18 1 0.000000658 -0.000000195 -0.000000035 19 8 0.000002940 0.000004808 0.000001365 20 8 0.000003137 -0.000006652 0.000002379 21 8 0.000002945 0.000005652 -0.000003425 22 8 -0.000005361 0.000000347 -0.000000162 23 1 -0.000001032 0.000000617 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006866 RMS 0.000002615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013341 RMS 0.000003688 Search for a saddle point. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19627 0.00143 0.00205 0.00237 0.00405 Eigenvalues --- 0.00490 0.01073 0.01191 0.02452 0.03050 Eigenvalues --- 0.03911 0.04302 0.04398 0.04429 0.04599 Eigenvalues --- 0.04765 0.05535 0.05679 0.06276 0.06545 Eigenvalues --- 0.07339 0.07923 0.09762 0.11275 0.11827 Eigenvalues --- 0.12094 0.12414 0.12990 0.13872 0.14120 Eigenvalues --- 0.14552 0.14992 0.15096 0.16839 0.17634 Eigenvalues --- 0.18172 0.18331 0.22304 0.22967 0.24042 Eigenvalues --- 0.24990 0.26364 0.26939 0.27617 0.29357 Eigenvalues --- 0.30677 0.31557 0.31821 0.32806 0.32989 Eigenvalues --- 0.33092 0.33261 0.33440 0.33610 0.33635 Eigenvalues --- 0.33893 0.34271 0.34394 0.40128 0.49057 Eigenvalues --- 0.49345 0.61836 1.11827 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.92984 0.14982 0.09920 0.09840 0.09315 D46 D35 D42 D29 D44 1 0.08163 0.07445 0.05486 -0.05386 -0.05257 RFO step: Lambda0=2.914115199D-10 Lambda=-2.18141729D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038103 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R2 2.05290 -0.00001 0.00000 -0.00002 -0.00002 2.05288 R3 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R4 2.88020 0.00000 0.00000 -0.00001 -0.00001 2.88019 R5 2.95496 0.00000 0.00000 0.00000 0.00000 2.95497 R6 2.87249 0.00000 0.00000 0.00001 0.00001 2.87251 R7 2.69812 -0.00001 0.00000 0.00000 0.00000 2.69812 R8 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R9 2.85421 0.00000 0.00000 -0.00001 -0.00001 2.85420 R10 2.67936 0.00000 0.00000 0.00001 0.00001 2.67938 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.83768 0.00000 0.00000 0.00001 0.00001 2.83768 R13 2.22181 0.00000 0.00000 -0.00007 -0.00007 2.22174 R14 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 R15 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R16 2.05983 -0.00001 0.00000 -0.00002 -0.00002 2.05981 R17 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R18 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R19 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R20 2.62083 -0.00001 0.00000 -0.00001 -0.00001 2.62082 R21 2.69493 -0.00001 0.00000 -0.00002 -0.00002 2.69490 R22 1.81793 0.00000 0.00000 -0.00001 -0.00001 1.81793 A1 1.90177 0.00000 0.00000 0.00003 0.00003 1.90180 A2 1.89728 0.00000 0.00000 -0.00002 -0.00002 1.89726 A3 1.91378 0.00000 0.00000 0.00003 0.00003 1.91381 A4 1.88426 0.00000 0.00000 -0.00003 -0.00003 1.88423 A5 1.96241 0.00000 0.00000 0.00002 0.00002 1.96242 A6 1.90315 0.00000 0.00000 -0.00003 -0.00003 1.90312 A7 1.91961 0.00001 0.00000 0.00014 0.00014 1.91975 A8 1.93274 -0.00001 0.00000 -0.00004 -0.00004 1.93270 A9 1.94879 0.00000 0.00000 -0.00001 -0.00001 1.94878 A10 1.95942 0.00000 0.00000 -0.00007 -0.00007 1.95935 A11 1.87383 -0.00001 0.00000 -0.00006 -0.00006 1.87377 A12 1.82734 0.00001 0.00000 0.00002 0.00002 1.82737 A13 1.86614 0.00000 0.00000 0.00007 0.00007 1.86622 A14 1.97086 0.00000 0.00000 0.00003 0.00003 1.97090 A15 1.85904 0.00000 0.00000 -0.00008 -0.00008 1.85895 A16 1.92213 0.00000 0.00000 0.00008 0.00008 1.92221 A17 1.88868 0.00000 0.00000 -0.00002 -0.00002 1.88866 A18 1.95269 0.00000 0.00000 -0.00008 -0.00008 1.95261 A19 1.96015 0.00000 0.00000 -0.00004 -0.00004 1.96011 A20 2.06800 0.00001 0.00000 0.00007 0.00007 2.06807 A21 1.99935 -0.00001 0.00000 -0.00010 -0.00010 1.99925 A22 1.91997 0.00000 0.00000 -0.00003 -0.00003 1.91994 A23 1.94430 0.00000 0.00000 -0.00002 -0.00002 1.94427 A24 1.95282 0.00001 0.00000 0.00008 0.00008 1.95291 A25 1.88212 0.00000 0.00000 -0.00003 -0.00003 1.88209 A26 1.87363 0.00000 0.00000 -0.00001 -0.00001 1.87362 A27 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A28 1.93998 0.00000 0.00000 -0.00001 -0.00001 1.93997 A29 1.91963 0.00000 0.00000 -0.00001 -0.00001 1.91962 A30 1.90767 0.00000 0.00000 0.00002 0.00002 1.90769 A31 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A32 1.90518 0.00000 0.00000 0.00000 0.00000 1.90519 A33 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A34 1.91583 -0.00001 0.00000 0.00001 0.00001 1.91585 A35 1.74685 0.00000 0.00000 0.00006 0.00006 1.74691 A36 1.87006 0.00000 0.00000 -0.00001 -0.00001 1.87005 A37 1.76781 0.00000 0.00000 -0.00001 -0.00001 1.76780 D1 -1.18789 0.00000 0.00000 0.00074 0.00074 -1.18715 D2 0.98798 0.00000 0.00000 0.00073 0.00073 0.98871 D3 3.01691 0.00000 0.00000 0.00073 0.00073 3.01764 D4 0.93067 0.00000 0.00000 0.00081 0.00081 0.93149 D5 3.10654 0.00000 0.00000 0.00080 0.00080 3.10735 D6 -1.14771 0.00000 0.00000 0.00080 0.00080 -1.14691 D7 3.01982 0.00000 0.00000 0.00077 0.00077 3.02059 D8 -1.08749 0.00000 0.00000 0.00076 0.00076 -1.08674 D9 0.94144 0.00000 0.00000 0.00076 0.00076 0.94219 D10 0.76606 0.00000 0.00000 0.00040 0.00040 0.76647 D11 -1.35068 -0.00001 0.00000 0.00023 0.00023 -1.35044 D12 2.78243 0.00000 0.00000 0.00037 0.00037 2.78280 D13 -1.39435 0.00000 0.00000 0.00039 0.00039 -1.39396 D14 2.77209 0.00000 0.00000 0.00023 0.00023 2.77231 D15 0.62201 0.00000 0.00000 0.00037 0.00037 0.62237 D16 2.88977 0.00000 0.00000 0.00044 0.00044 2.89021 D17 0.77302 0.00000 0.00000 0.00027 0.00027 0.77329 D18 -1.37706 0.00000 0.00000 0.00041 0.00041 -1.37665 D19 2.97610 0.00000 0.00000 -0.00016 -0.00016 2.97593 D20 -1.21296 0.00000 0.00000 -0.00018 -0.00018 -1.21314 D21 0.87201 0.00000 0.00000 -0.00017 -0.00017 0.87184 D22 -1.15401 0.00000 0.00000 -0.00006 -0.00006 -1.15407 D23 0.94011 0.00000 0.00000 -0.00007 -0.00007 0.94004 D24 3.02509 0.00001 0.00000 -0.00007 -0.00007 3.02502 D25 0.87326 0.00000 0.00000 -0.00015 -0.00015 0.87311 D26 2.96738 0.00000 0.00000 -0.00016 -0.00016 2.96722 D27 -1.23083 0.00000 0.00000 -0.00016 -0.00016 -1.23099 D28 0.91365 0.00001 0.00000 0.00017 0.00017 0.91381 D29 -1.19170 0.00000 0.00000 0.00004 0.00004 -1.19166 D30 3.00578 0.00000 0.00000 0.00013 0.00013 3.00592 D31 -2.05282 0.00000 0.00000 -0.00046 -0.00046 -2.05328 D32 1.83580 0.00001 0.00000 -0.00033 -0.00033 1.83547 D33 2.14566 0.00000 0.00000 -0.00063 -0.00063 2.14502 D34 -0.24891 0.00000 0.00000 -0.00050 -0.00050 -0.24941 D35 0.04438 0.00000 0.00000 -0.00061 -0.00061 0.04378 D36 -2.35018 0.00000 0.00000 -0.00048 -0.00048 -2.35066 D37 -2.94061 0.00000 0.00000 0.00011 0.00011 -2.94050 D38 -0.93948 0.00000 0.00000 0.00015 0.00015 -0.93934 D39 1.18119 0.00000 0.00000 0.00018 0.00018 1.18137 D40 1.19230 0.00000 0.00000 0.00021 0.00021 1.19251 D41 -3.00477 0.00000 0.00000 0.00014 0.00014 -3.00462 D42 -0.88866 0.00000 0.00000 0.00019 0.00019 -0.88847 D43 -1.18629 0.00000 0.00000 0.00032 0.00032 -1.18597 D44 0.89984 0.00000 0.00000 0.00025 0.00025 0.90009 D45 3.01594 0.00000 0.00000 0.00030 0.00030 3.01624 D46 0.93194 0.00000 0.00000 -0.00007 -0.00007 0.93187 D47 -2.07417 0.00000 0.00000 -0.00033 -0.00033 -2.07450 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.076138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5241 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5637 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5201 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4278 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0965 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5104 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4179 -DE/DX = 0.0 ! ! R11 R(8,10) 1.087 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5016 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1757 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0945 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,14) 1.09 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0864 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3869 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4261 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9633 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7062 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6517 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9599 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.4376 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.0426 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.9855 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7376 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.6573 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2663 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.3627 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.6991 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9222 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.9222 -DE/DX = 0.0 ! ! A15 A(5,6,21) 106.5149 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.1301 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.2134 -DE/DX = 0.0 ! ! A18 A(8,6,21) 111.8811 -DE/DX = 0.0 ! ! A19 A(6,8,10) 112.3084 -DE/DX = 0.0 ! ! A20 A(6,8,11) 118.4878 -DE/DX = 0.0 ! ! A21 A(10,8,11) 114.5542 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.006 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.4001 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.8886 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.8377 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3513 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.1847 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.1526 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.9864 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.3015 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.3417 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.159 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.8592 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.7693 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.0873 -DE/DX = 0.0 ! ! A36 A(6,21,22) 107.1464 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.2882 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -68.0611 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 56.607 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 172.856 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.3237 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 177.9919 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.7591 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.0232 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -62.3087 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 53.9403 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 43.8923 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -77.3882 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 159.4213 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -79.8905 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 158.829 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 35.6385 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 165.5714 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 44.291 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -78.8996 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 170.5178 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -69.4977 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 49.9626 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -66.12 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 53.8645 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.3248 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 50.0339 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 170.0184 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -70.5213 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 52.3482 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -68.2792 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 172.2187 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -117.6178 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 105.1836 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 122.9371 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) -14.2615 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 2.543 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -134.6557 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -168.4844 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -53.8284 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 67.6771 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 68.3135 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -172.1604 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -50.9165 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -67.9692 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 51.5569 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 172.8008 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) 53.3961 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) -118.8411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689142 0.501983 1.277684 2 1 0 -1.487365 0.084858 2.263866 3 1 0 -1.332729 1.527789 1.248596 4 1 0 -2.766326 0.516102 1.118154 5 6 0 -1.039646 -0.370032 0.209629 6 6 0 0.517414 -0.265084 0.308146 7 1 0 0.774701 -0.325768 1.372329 8 6 0 1.059579 1.013492 -0.285623 9 1 0 -0.042492 1.446427 -0.932873 10 1 0 1.718036 0.829282 -1.130608 11 6 0 1.527680 2.093888 0.646326 12 1 0 2.432237 1.770183 1.170569 13 1 0 1.764644 3.009234 0.106320 14 1 0 0.779847 2.329537 1.403526 15 6 0 -1.528081 -1.805505 0.316524 16 1 0 -1.202402 -2.394920 -0.535951 17 1 0 -1.135102 -2.265940 1.221693 18 1 0 -2.616166 -1.813101 0.361562 19 8 0 -1.412126 0.042409 -1.105561 20 8 0 -1.171633 1.399836 -1.257235 21 8 0 1.040536 -1.412292 -0.340377 22 8 0 2.430652 -1.474496 -0.028212 23 1 0 2.823481 -1.406494 -0.903724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089616 0.000000 3 H 1.086349 1.771083 0.000000 4 H 1.089024 1.770415 1.759467 0.000000 5 C 1.524139 2.151109 2.183363 2.142913 0.000000 6 C 2.529286 2.822489 2.742603 3.471212 1.563699 7 H 2.600895 2.465846 2.809314 3.648592 2.155385 8 C 3.203285 3.721449 2.888160 4.105549 2.562451 9 H 2.913759 3.763067 2.535772 3.534330 2.366252 10 H 4.185195 4.727708 3.931373 5.026382 3.292324 11 C 3.644272 3.967762 2.977438 4.598969 3.585075 12 H 4.313418 4.404419 3.773568 5.347946 4.190215 13 H 4.425725 4.876735 3.618452 5.269649 4.392511 14 H 3.074361 3.304394 2.264902 3.993160 3.467509 15 C 2.504849 2.714272 3.466665 2.750586 1.520059 16 H 3.452280 3.750931 4.311524 3.695399 2.163920 17 H 2.823383 2.595470 3.798968 3.226666 2.151245 18 H 2.656740 2.914653 3.687218 2.453603 2.142649 19 O 2.442909 3.370535 2.784728 2.646346 1.427786 20 O 2.738571 3.771871 2.514262 2.994412 2.302508 21 O 3.705902 3.926045 4.098938 4.509791 2.390809 22 O 4.752320 4.799591 4.980662 5.682008 3.649572 23 H 5.363263 5.553482 5.524181 6.247424 4.151813 6 7 8 9 10 6 C 0.000000 7 H 1.096524 0.000000 8 C 1.510384 2.150251 0.000000 9 H 2.186982 3.020337 1.349416 0.000000 10 H 2.170056 2.913540 1.086968 1.876013 0.000000 11 C 2.588388 2.636056 1.501634 2.319162 2.189282 12 H 2.924489 2.679766 2.139456 3.263981 2.586657 13 H 3.509626 3.702027 2.152608 2.605384 2.506861 14 H 2.828566 2.655494 2.159502 2.629617 3.090760 15 C 2.560667 2.933794 3.873668 3.787219 4.424203 16 H 2.864694 3.439747 4.098353 4.032231 4.390679 17 H 2.751146 2.726592 4.224133 4.429178 4.822252 18 H 3.495502 3.838201 4.681834 4.350158 5.290941 19 O 2.411690 3.325313 2.779321 1.969006 3.227648 20 O 2.841700 3.698721 2.464061 1.175731 2.948178 21 O 1.417859 2.045620 2.426477 3.113884 2.471463 22 O 2.288295 2.454234 2.852401 3.932765 2.651508 23 H 2.844185 3.247443 3.057733 4.043984 2.504432 11 12 13 14 15 11 C 0.000000 12 H 1.094459 0.000000 13 H 1.088860 1.764526 0.000000 14 H 1.090016 1.759983 1.764810 0.000000 15 C 4.965048 5.403615 5.836774 4.858670 0.000000 16 H 5.385213 5.785404 6.198448 5.478264 1.086366 17 H 5.140968 5.386911 6.122094 4.981817 1.088928 18 H 5.702377 6.243460 6.520088 5.457109 1.089043 19 O 3.990004 4.790105 4.512491 4.041190 2.334643 20 O 3.375136 4.361110 3.615408 3.428158 3.588591 21 O 3.674805 3.787868 4.502639 4.136477 2.680285 22 O 3.742155 3.459050 4.534920 4.386992 3.987478 23 H 4.041587 3.814059 4.651879 4.843322 4.536993 16 17 18 19 20 16 H 0.000000 17 H 1.763655 0.000000 18 H 1.772786 1.771564 0.000000 19 O 2.511776 3.289579 2.654256 0.000000 20 O 3.862819 4.425419 3.876872 1.386884 0.000000 21 O 2.456538 2.811081 3.744974 2.952493 3.693560 22 O 3.782071 3.860473 5.073160 4.269500 4.769565 23 H 4.161728 4.574541 5.599646 4.481119 4.895038 21 22 23 21 O 0.000000 22 O 1.426093 0.000000 23 H 1.869836 0.962009 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 6 0 -1.693845 0.510992 1.275396 2 1 0 -1.491567 0.098542 2.263440 3 1 0 -1.343843 1.538920 1.243527 4 1 0 -2.770751 0.517765 1.113523 5 6 0 -1.036568 -0.360575 0.211744 6 6 0 0.519584 -0.245467 0.313216 7 1 0 0.774956 -0.300867 1.378148 8 6 0 1.054956 1.034455 -0.283807 9 1 0 -0.048425 1.458200 -0.934894 10 1 0 1.716379 0.851500 -1.126745 11 6 0 1.514232 2.120981 0.645403 12 1 0 2.419681 1.804795 1.172687 13 1 0 1.746585 3.035942 0.102747 14 1 0 0.763301 2.354510 1.400189 15 6 0 -1.516176 -1.798725 0.322553 16 1 0 -1.184955 -2.389002 -0.527186 17 1 0 -1.122252 -2.253556 1.230142 18 1 0 -2.604286 -1.813031 0.365298 19 8 0 -1.408809 0.044983 -1.105652 20 8 0 -1.176550 1.403370 -1.261499 21 8 0 1.051319 -1.391574 -0.330226 22 8 0 2.441125 -1.443932 -0.014887 23 1 0 2.835401 -1.376464 -0.889790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5009005 1.1916197 0.8779320 ********************************************************************** 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 -- -19.32247 -19.32037 -19.31825 -19.30591 -10.36503 Alpha occ. eigenvalues -- -10.35733 -10.31493 -10.29425 -10.28407 -10.28088 Alpha occ. eigenvalues -- -1.25105 -1.24395 -1.03737 -0.99487 -0.91209 Alpha occ. eigenvalues -- -0.86883 -0.80036 -0.79157 -0.71266 -0.68896 Alpha occ. eigenvalues -- -0.64516 -0.60114 -0.59552 -0.58047 -0.55748 Alpha occ. eigenvalues -- -0.54577 -0.52925 -0.51650 -0.51281 -0.49217 Alpha occ. eigenvalues -- -0.48157 -0.47610 -0.47301 -0.46447 -0.44774 Alpha occ. eigenvalues -- -0.42831 -0.41804 -0.40548 -0.36463 -0.34816 Alpha occ. eigenvalues -- -0.30218 Alpha virt. eigenvalues -- 0.02676 0.03280 0.03608 0.04162 0.04846 Alpha virt. eigenvalues -- 0.05323 0.05538 0.06077 0.06371 0.07395 Alpha virt. eigenvalues -- 0.07633 0.08280 0.08448 0.09237 0.10395 Alpha virt. eigenvalues -- 0.10917 0.10984 0.11622 0.12010 0.12340 Alpha virt. eigenvalues -- 0.12514 0.13113 0.13300 0.13667 0.14359 Alpha virt. eigenvalues -- 0.14518 0.14525 0.14987 0.15352 0.15949 Alpha virt. eigenvalues -- 0.16507 0.17064 0.17166 0.17495 0.17789 Alpha virt. eigenvalues -- 0.18437 0.19092 0.20220 0.20380 0.21221 Alpha virt. eigenvalues -- 0.21549 0.22032 0.22124 0.22905 0.23439 Alpha virt. eigenvalues -- 0.23868 0.24593 0.25129 0.25217 0.26137 Alpha virt. eigenvalues -- 0.26434 0.26593 0.26903 0.27300 0.27383 Alpha virt. eigenvalues -- 0.28009 0.28141 0.28677 0.29111 0.29552 Alpha virt. eigenvalues -- 0.30846 0.31487 0.31796 0.32146 0.32745 Alpha virt. eigenvalues -- 0.33122 0.33381 0.33565 0.33911 0.34728 Alpha virt. eigenvalues -- 0.35138 0.35857 0.36403 0.36673 0.36845 Alpha virt. eigenvalues -- 0.37179 0.37685 0.38173 0.38357 0.39183 Alpha virt. eigenvalues -- 0.39411 0.40290 0.40513 0.40642 0.41235 Alpha virt. eigenvalues -- 0.41430 0.41879 0.41964 0.42381 0.43337 Alpha virt. eigenvalues -- 0.43539 0.44072 0.44376 0.44951 0.45767 Alpha virt. eigenvalues -- 0.46026 0.46328 0.46695 0.46914 0.47382 Alpha virt. eigenvalues -- 0.47697 0.48184 0.48371 0.49059 0.49600 Alpha virt. eigenvalues -- 0.50508 0.50577 0.51021 0.52255 0.52299 Alpha virt. eigenvalues -- 0.52450 0.53067 0.54000 0.54168 0.54709 Alpha virt. eigenvalues -- 0.54912 0.55173 0.56076 0.56708 0.57348 Alpha virt. eigenvalues -- 0.57632 0.57695 0.58288 0.59157 0.59616 Alpha virt. eigenvalues -- 0.60329 0.60430 0.60810 0.61544 0.62327 Alpha virt. eigenvalues -- 0.63040 0.63237 0.63638 0.64386 0.64761 Alpha virt. eigenvalues -- 0.65231 0.66271 0.66785 0.67208 0.67840 Alpha virt. eigenvalues -- 0.68881 0.69337 0.69579 0.70716 0.71780 Alpha virt. eigenvalues -- 0.72271 0.72676 0.73564 0.73833 0.74874 Alpha virt. eigenvalues -- 0.75886 0.76650 0.77099 0.77286 0.77894 Alpha virt. eigenvalues -- 0.78101 0.78681 0.79797 0.80032 0.81226 Alpha virt. eigenvalues -- 0.81534 0.82353 0.82953 0.83490 0.84107 Alpha virt. eigenvalues -- 0.84600 0.84923 0.85784 0.85992 0.86717 Alpha virt. eigenvalues -- 0.87097 0.88059 0.88393 0.88818 0.89899 Alpha virt. eigenvalues -- 0.90576 0.91084 0.91399 0.91667 0.92340 Alpha virt. eigenvalues -- 0.93105 0.93289 0.93981 0.94591 0.94995 Alpha virt. eigenvalues -- 0.95952 0.96085 0.96302 0.97401 0.97910 Alpha virt. eigenvalues -- 0.98267 0.98562 0.98834 0.99151 1.00610 Alpha virt. eigenvalues -- 1.01251 1.01445 1.02629 1.02932 1.03421 Alpha virt. eigenvalues -- 1.04012 1.04540 1.05547 1.06277 1.06724 Alpha virt. eigenvalues -- 1.07029 1.07422 1.08903 1.09003 1.09480 Alpha virt. eigenvalues -- 1.09817 1.10358 1.11284 1.12277 1.13229 Alpha virt. eigenvalues -- 1.13328 1.13627 1.14621 1.15090 1.15279 Alpha virt. eigenvalues -- 1.16146 1.16460 1.16893 1.17563 1.18040 Alpha virt. eigenvalues -- 1.19367 1.20556 1.21123 1.21245 1.22178 Alpha virt. eigenvalues -- 1.22406 1.23195 1.24138 1.25466 1.26040 Alpha virt. eigenvalues -- 1.26408 1.26871 1.27576 1.27920 1.28624 Alpha virt. eigenvalues -- 1.29839 1.30719 1.31439 1.31789 1.32726 Alpha virt. eigenvalues -- 1.33390 1.34264 1.35145 1.35859 1.36494 Alpha virt. eigenvalues -- 1.37288 1.37984 1.38692 1.38970 1.40143 Alpha virt. eigenvalues -- 1.41006 1.41525 1.42017 1.42814 1.43362 Alpha virt. eigenvalues -- 1.43801 1.44507 1.45050 1.46160 1.46784 Alpha virt. eigenvalues -- 1.47785 1.48368 1.48493 1.49618 1.50036 Alpha virt. eigenvalues -- 1.50943 1.51828 1.51899 1.52597 1.53366 Alpha virt. eigenvalues -- 1.54110 1.55043 1.55618 1.56019 1.56905 Alpha virt. eigenvalues -- 1.57345 1.58092 1.58513 1.58686 1.59568 Alpha virt. eigenvalues -- 1.61065 1.61709 1.62169 1.62406 1.62771 Alpha virt. eigenvalues -- 1.63698 1.64360 1.64843 1.65465 1.65692 Alpha virt. eigenvalues -- 1.66416 1.66880 1.67479 1.68512 1.68723 Alpha virt. eigenvalues -- 1.70903 1.71148 1.72003 1.72278 1.72906 Alpha virt. eigenvalues -- 1.73561 1.73842 1.74738 1.75257 1.76032 Alpha virt. eigenvalues -- 1.76757 1.77395 1.77911 1.78849 1.79080 Alpha virt. eigenvalues -- 1.79644 1.81291 1.81683 1.82385 1.83015 Alpha virt. eigenvalues -- 1.83331 1.84365 1.84872 1.86270 1.87374 Alpha virt. eigenvalues -- 1.87844 1.88468 1.89162 1.90280 1.91620 Alpha virt. eigenvalues -- 1.92255 1.93553 1.93867 1.95148 1.95996 Alpha virt. eigenvalues -- 1.96221 1.97121 1.99411 1.99918 2.00805 Alpha virt. eigenvalues -- 2.00876 2.01481 2.02256 2.03915 2.03988 Alpha virt. eigenvalues -- 2.05578 2.06339 2.07632 2.09196 2.09705 Alpha virt. eigenvalues -- 2.10708 2.11537 2.12029 2.12777 2.13554 Alpha virt. eigenvalues -- 2.13864 2.15100 2.15654 2.16607 2.17208 Alpha virt. eigenvalues -- 2.17918 2.18503 2.19243 2.20092 2.22644 Alpha virt. eigenvalues -- 2.23857 2.24556 2.25428 2.25748 2.26769 Alpha virt. eigenvalues -- 2.28346 2.29502 2.29698 2.30230 2.33017 Alpha virt. eigenvalues -- 2.33769 2.34440 2.35523 2.35915 2.37629 Alpha virt. eigenvalues -- 2.38032 2.39013 2.41066 2.42313 2.43157 Alpha virt. eigenvalues -- 2.43477 2.44200 2.45297 2.46103 2.47695 Alpha virt. eigenvalues -- 2.48624 2.50157 2.51916 2.53106 2.55254 Alpha virt. eigenvalues -- 2.55797 2.58999 2.60389 2.61982 2.62404 Alpha virt. eigenvalues -- 2.63981 2.65444 2.66497 2.67151 2.70479 Alpha virt. eigenvalues -- 2.71508 2.73237 2.74871 2.75663 2.76282 Alpha virt. eigenvalues -- 2.78304 2.79372 2.80251 2.81993 2.83162 Alpha virt. eigenvalues -- 2.85873 2.87222 2.88502 2.90012 2.92302 Alpha virt. eigenvalues -- 2.93381 2.95787 2.97810 2.99429 3.00440 Alpha virt. eigenvalues -- 3.02043 3.03680 3.04343 3.08247 3.10373 Alpha virt. eigenvalues -- 3.11235 3.11629 3.14556 3.16894 3.18459 Alpha virt. eigenvalues -- 3.19829 3.22748 3.24846 3.25032 3.27493 Alpha virt. eigenvalues -- 3.27589 3.29149 3.29336 3.31455 3.33729 Alpha virt. eigenvalues -- 3.34724 3.36640 3.37189 3.37789 3.40523 Alpha virt. eigenvalues -- 3.41815 3.42446 3.45008 3.45328 3.46062 Alpha virt. eigenvalues -- 3.46734 3.48718 3.50025 3.50162 3.50710 Alpha virt. eigenvalues -- 3.52391 3.53001 3.53787 3.54927 3.57022 Alpha virt. eigenvalues -- 3.57674 3.59316 3.59437 3.60372 3.60995 Alpha virt. eigenvalues -- 3.61107 3.63037 3.63853 3.64545 3.66507 Alpha virt. eigenvalues -- 3.68127 3.68847 3.69983 3.70665 3.71529 Alpha virt. eigenvalues -- 3.72764 3.72965 3.74162 3.76826 3.76992 Alpha virt. eigenvalues -- 3.78157 3.78617 3.79231 3.80446 3.81526 Alpha virt. eigenvalues -- 3.82499 3.83542 3.85185 3.85623 3.86514 Alpha virt. eigenvalues -- 3.87635 3.89449 3.91517 3.92099 3.92944 Alpha virt. eigenvalues -- 3.93992 3.96273 3.96742 3.96897 3.98244 Alpha virt. eigenvalues -- 3.98757 4.00077 4.01071 4.02387 4.03897 Alpha virt. eigenvalues -- 4.06206 4.06587 4.08200 4.08382 4.08942 Alpha virt. eigenvalues -- 4.09879 4.13099 4.13500 4.14976 4.15440 Alpha virt. eigenvalues -- 4.16182 4.16850 4.17482 4.19723 4.20261 Alpha virt. eigenvalues -- 4.21776 4.22659 4.23772 4.24033 4.25302 Alpha virt. eigenvalues -- 4.25798 4.28041 4.28914 4.30390 4.30976 Alpha virt. eigenvalues -- 4.32335 4.35410 4.36403 4.37390 4.38065 Alpha virt. eigenvalues -- 4.39930 4.41532 4.42432 4.43971 4.45662 Alpha virt. eigenvalues -- 4.47274 4.49097 4.50326 4.51254 4.52558 Alpha virt. eigenvalues -- 4.54473 4.55741 4.56197 4.57847 4.58370 Alpha virt. eigenvalues -- 4.59167 4.62077 4.62247 4.62663 4.64106 Alpha virt. eigenvalues -- 4.65988 4.66313 4.67657 4.69337 4.71083 Alpha virt. eigenvalues -- 4.72331 4.73255 4.74910 4.75746 4.77049 Alpha virt. eigenvalues -- 4.77941 4.80490 4.80643 4.82955 4.85767 Alpha virt. eigenvalues -- 4.86763 4.89921 4.90290 4.91987 4.93294 Alpha virt. eigenvalues -- 4.93687 4.96467 4.98846 4.99147 5.00129 Alpha virt. eigenvalues -- 5.01721 5.01915 5.05227 5.05396 5.06756 Alpha virt. eigenvalues -- 5.07522 5.08302 5.09352 5.10698 5.12462 Alpha virt. eigenvalues -- 5.13831 5.14736 5.16725 5.17101 5.18884 Alpha virt. eigenvalues -- 5.19628 5.20403 5.21205 5.22228 5.24772 Alpha virt. eigenvalues -- 5.26268 5.27367 5.29648 5.30528 5.31759 Alpha virt. eigenvalues -- 5.33285 5.34785 5.36616 5.37727 5.39119 Alpha virt. eigenvalues -- 5.41403 5.42355 5.45271 5.46849 5.49326 Alpha virt. eigenvalues -- 5.51444 5.53532 5.53674 5.55150 5.56092 Alpha virt. eigenvalues -- 5.60191 5.61535 5.64214 5.66166 5.68152 Alpha virt. eigenvalues -- 5.69797 5.71765 5.76806 5.79716 5.84763 Alpha virt. eigenvalues -- 5.85578 5.86563 5.88486 5.89249 5.92816 Alpha virt. eigenvalues -- 5.94788 5.97309 6.00468 6.01466 6.04313 Alpha virt. eigenvalues -- 6.07758 6.10913 6.12171 6.15111 6.17509 Alpha virt. eigenvalues -- 6.21661 6.28546 6.31476 6.34680 6.38088 Alpha virt. eigenvalues -- 6.40563 6.43829 6.47355 6.50991 6.54016 Alpha virt. eigenvalues -- 6.56164 6.57903 6.58526 6.60143 6.62937 Alpha virt. eigenvalues -- 6.63967 6.66716 6.69836 6.71166 6.72965 Alpha virt. eigenvalues -- 6.74858 6.77003 6.78572 6.79530 6.84346 Alpha virt. eigenvalues -- 6.87744 6.91153 6.92978 6.94483 6.97037 Alpha virt. eigenvalues -- 7.02149 7.03688 7.08315 7.08897 7.12055 Alpha virt. eigenvalues -- 7.13951 7.14970 7.16491 7.19827 7.21234 Alpha virt. eigenvalues -- 7.23484 7.27584 7.33207 7.41282 7.43752 Alpha virt. eigenvalues -- 7.48735 7.53506 7.59185 7.61871 7.65141 Alpha virt. eigenvalues -- 7.77923 7.88096 7.92908 8.04037 8.12051 Alpha virt. eigenvalues -- 8.22556 8.39471 8.51568 14.55591 15.43523 Alpha virt. eigenvalues -- 15.79491 16.04817 17.35908 17.85261 18.27339 Alpha virt. eigenvalues -- 18.65424 19.14730 19.70862 Beta occ. eigenvalues -- -19.32230 -19.32035 -19.31624 -19.29530 -10.36459 Beta occ. eigenvalues -- -10.35744 -10.30746 -10.29444 -10.28406 -10.28088 Beta occ. eigenvalues -- -1.24853 -1.23312 -1.03535 -0.97926 -0.90136 Beta occ. eigenvalues -- -0.86157 -0.79970 -0.78906 -0.69964 -0.67930 Beta occ. eigenvalues -- -0.64432 -0.59613 -0.58398 -0.57563 -0.55312 Beta occ. eigenvalues -- -0.53905 -0.51796 -0.51151 -0.49958 -0.48939 Beta occ. eigenvalues -- -0.48057 -0.47175 -0.46777 -0.45977 -0.44063 Beta occ. eigenvalues -- -0.41951 -0.41028 -0.39248 -0.36089 -0.33157 Beta virt. eigenvalues -- -0.04192 0.02766 0.03331 0.03663 0.04319 Beta virt. eigenvalues -- 0.04892 0.05389 0.05628 0.06136 0.06550 Beta virt. eigenvalues -- 0.07466 0.07664 0.08390 0.08517 0.09307 Beta virt. eigenvalues -- 0.10488 0.10988 0.11058 0.11686 0.12085 Beta virt. eigenvalues -- 0.12430 0.12585 0.13279 0.13397 0.13763 Beta virt. eigenvalues -- 0.14432 0.14625 0.14641 0.15097 0.15559 Beta virt. eigenvalues -- 0.16087 0.16607 0.17127 0.17224 0.17577 Beta virt. eigenvalues -- 0.17916 0.18515 0.19286 0.20332 0.20500 Beta virt. eigenvalues -- 0.21295 0.21723 0.22202 0.22295 0.23065 Beta virt. eigenvalues -- 0.23653 0.23948 0.24701 0.25235 0.25328 Beta virt. eigenvalues -- 0.26351 0.26646 0.26780 0.27020 0.27426 Beta virt. eigenvalues -- 0.27554 0.28099 0.28396 0.28733 0.29293 Beta virt. eigenvalues -- 0.29671 0.30922 0.31566 0.31922 0.32305 Beta virt. eigenvalues -- 0.32864 0.33196 0.33532 0.33821 0.34000 Beta virt. eigenvalues -- 0.34790 0.35217 0.35954 0.36453 0.36882 Beta virt. eigenvalues -- 0.36952 0.37243 0.37781 0.38324 0.38601 Beta virt. eigenvalues -- 0.39324 0.39585 0.40413 0.40702 0.40900 Beta virt. eigenvalues -- 0.41509 0.41531 0.42008 0.42088 0.42580 Beta virt. eigenvalues -- 0.43510 0.43628 0.44230 0.44491 0.45060 Beta virt. eigenvalues -- 0.45893 0.46082 0.46461 0.46767 0.47061 Beta virt. eigenvalues -- 0.47455 0.47870 0.48282 0.48541 0.49127 Beta virt. eigenvalues -- 0.49763 0.50574 0.50718 0.51125 0.52363 Beta virt. eigenvalues -- 0.52368 0.52563 0.53151 0.54132 0.54281 Beta virt. eigenvalues -- 0.54817 0.55200 0.55266 0.56181 0.57140 Beta virt. eigenvalues -- 0.57471 0.57790 0.57802 0.58368 0.59204 Beta virt. eigenvalues -- 0.59784 0.60406 0.60621 0.60862 0.61608 Beta virt. eigenvalues -- 0.62380 0.63107 0.63281 0.63740 0.64496 Beta virt. eigenvalues -- 0.64894 0.65378 0.66352 0.66823 0.67495 Beta virt. eigenvalues -- 0.67934 0.68938 0.69407 0.69694 0.70766 Beta virt. eigenvalues -- 0.71864 0.72301 0.72758 0.73626 0.73884 Beta virt. eigenvalues -- 0.74997 0.75955 0.76740 0.77171 0.77314 Beta virt. eigenvalues -- 0.77962 0.78201 0.78728 0.79877 0.80109 Beta virt. eigenvalues -- 0.81302 0.81637 0.82459 0.83033 0.83564 Beta virt. eigenvalues -- 0.84153 0.84672 0.84955 0.85858 0.86074 Beta virt. eigenvalues -- 0.86806 0.87168 0.88123 0.88472 0.88863 Beta virt. eigenvalues -- 0.89970 0.90688 0.91121 0.91505 0.91818 Beta virt. eigenvalues -- 0.92426 0.93151 0.93414 0.94096 0.94708 Beta virt. eigenvalues -- 0.95071 0.95998 0.96184 0.96380 0.97459 Beta virt. eigenvalues -- 0.97996 0.98408 0.98592 0.98890 0.99289 Beta virt. eigenvalues -- 1.00888 1.01358 1.01524 1.02698 1.03095 Beta virt. eigenvalues -- 1.03525 1.04115 1.04627 1.05638 1.06416 Beta virt. eigenvalues -- 1.06808 1.07106 1.07496 1.08964 1.09123 Beta virt. eigenvalues -- 1.09603 1.09955 1.10510 1.11331 1.12327 Beta virt. eigenvalues -- 1.13253 1.13396 1.13701 1.14731 1.15160 Beta virt. eigenvalues -- 1.15360 1.16181 1.16629 1.17010 1.17607 Beta virt. eigenvalues -- 1.18096 1.19443 1.20613 1.21171 1.21291 Beta virt. eigenvalues -- 1.22233 1.22498 1.23221 1.24197 1.25533 Beta virt. eigenvalues -- 1.26179 1.26465 1.26990 1.27733 1.27991 Beta virt. eigenvalues -- 1.28655 1.29862 1.30829 1.31482 1.31839 Beta virt. eigenvalues -- 1.32779 1.33431 1.34303 1.35205 1.35890 Beta virt. eigenvalues -- 1.36569 1.37412 1.38075 1.38730 1.39037 Beta virt. eigenvalues -- 1.40214 1.41077 1.41621 1.42049 1.42904 Beta virt. eigenvalues -- 1.43446 1.43876 1.44646 1.45149 1.46239 Beta virt. eigenvalues -- 1.46820 1.47895 1.48410 1.48561 1.49729 Beta virt. eigenvalues -- 1.50221 1.51014 1.51914 1.52117 1.52652 Beta virt. eigenvalues -- 1.53457 1.54244 1.55068 1.55725 1.56184 Beta virt. eigenvalues -- 1.57024 1.57494 1.58204 1.58584 1.58842 Beta virt. eigenvalues -- 1.59689 1.61183 1.61897 1.62326 1.62479 Beta virt. eigenvalues -- 1.62833 1.63870 1.64597 1.64961 1.65581 Beta virt. eigenvalues -- 1.65779 1.66522 1.66991 1.67658 1.68659 Beta virt. eigenvalues -- 1.68776 1.71002 1.71290 1.72077 1.72416 Beta virt. eigenvalues -- 1.73070 1.73660 1.73949 1.74809 1.75405 Beta virt. eigenvalues -- 1.76167 1.76852 1.77491 1.78176 1.79035 Beta virt. eigenvalues -- 1.79196 1.79775 1.81424 1.81928 1.82512 Beta virt. eigenvalues -- 1.83196 1.83467 1.84454 1.84937 1.86399 Beta virt. eigenvalues -- 1.87556 1.87975 1.88573 1.89324 1.90501 Beta virt. eigenvalues -- 1.91775 1.92431 1.93688 1.93942 1.95252 Beta virt. eigenvalues -- 1.96074 1.96322 1.97293 1.99568 2.00055 Beta virt. eigenvalues -- 2.00937 2.01268 2.01557 2.02429 2.04028 Beta virt. eigenvalues -- 2.04157 2.05677 2.06508 2.07874 2.09389 Beta virt. eigenvalues -- 2.09808 2.10841 2.11634 2.12135 2.12888 Beta virt. eigenvalues -- 2.13722 2.13927 2.15194 2.15920 2.16765 Beta virt. eigenvalues -- 2.17304 2.18019 2.18771 2.19678 2.20168 Beta virt. eigenvalues -- 2.22821 2.24043 2.24780 2.25673 2.25902 Beta virt. eigenvalues -- 2.27047 2.28521 2.29704 2.29991 2.30464 Beta virt. eigenvalues -- 2.33184 2.33912 2.34587 2.35715 2.36046 Beta virt. eigenvalues -- 2.37822 2.38185 2.39214 2.41314 2.42656 Beta virt. eigenvalues -- 2.43336 2.43641 2.44409 2.45525 2.46293 Beta virt. eigenvalues -- 2.48090 2.48822 2.50308 2.52097 2.53192 Beta virt. eigenvalues -- 2.55429 2.56013 2.59226 2.60526 2.62387 Beta virt. eigenvalues -- 2.62601 2.64495 2.65783 2.66905 2.67395 Beta virt. eigenvalues -- 2.70751 2.71602 2.73389 2.75073 2.75793 Beta virt. eigenvalues -- 2.76507 2.78485 2.79556 2.80454 2.82195 Beta virt. eigenvalues -- 2.83346 2.86123 2.87503 2.88714 2.90314 Beta virt. eigenvalues -- 2.92523 2.93849 2.95981 2.98176 2.99598 Beta virt. eigenvalues -- 3.00739 3.02498 3.04064 3.04625 3.08614 Beta virt. eigenvalues -- 3.10617 3.11469 3.11889 3.14702 3.16986 Beta virt. eigenvalues -- 3.18667 3.20102 3.22868 3.25213 3.25395 Beta virt. eigenvalues -- 3.27667 3.27735 3.29364 3.29574 3.31591 Beta virt. eigenvalues -- 3.33900 3.35119 3.36907 3.37379 3.37900 Beta virt. eigenvalues -- 3.41031 3.42083 3.42766 3.45261 3.45544 Beta virt. eigenvalues -- 3.46565 3.47009 3.48947 3.50178 3.50334 Beta virt. eigenvalues -- 3.50850 3.52707 3.53225 3.53930 3.55080 Beta virt. eigenvalues -- 3.57211 3.57911 3.59454 3.59676 3.60572 Beta virt. eigenvalues -- 3.61338 3.61516 3.63608 3.64008 3.64790 Beta virt. eigenvalues -- 3.66820 3.68427 3.69082 3.70138 3.70837 Beta virt. eigenvalues -- 3.71763 3.73030 3.73103 3.74412 3.76939 Beta virt. eigenvalues -- 3.77559 3.78463 3.78825 3.79446 3.80743 Beta virt. eigenvalues -- 3.81734 3.82765 3.83769 3.85766 3.85943 Beta virt. eigenvalues -- 3.87020 3.87824 3.89795 3.91699 3.92238 Beta virt. eigenvalues -- 3.93180 3.94324 3.96477 3.96947 3.97042 Beta virt. eigenvalues -- 3.98452 3.98856 4.00272 4.01243 4.02625 Beta virt. eigenvalues -- 4.04048 4.06406 4.06800 4.08396 4.08612 Beta virt. eigenvalues -- 4.09045 4.10211 4.13412 4.13649 4.15171 Beta virt. eigenvalues -- 4.15966 4.16478 4.17005 4.17814 4.19973 Beta virt. eigenvalues -- 4.20478 4.22075 4.22919 4.23957 4.24367 Beta virt. eigenvalues -- 4.25445 4.26106 4.28279 4.29173 4.30606 Beta virt. eigenvalues -- 4.31251 4.32554 4.35630 4.36719 4.37943 Beta virt. eigenvalues -- 4.38632 4.40148 4.41711 4.42861 4.44096 Beta virt. eigenvalues -- 4.45916 4.47517 4.49285 4.50548 4.51384 Beta virt. eigenvalues -- 4.52777 4.54818 4.56007 4.56401 4.57981 Beta virt. eigenvalues -- 4.58632 4.59366 4.62252 4.62558 4.62800 Beta virt. eigenvalues -- 4.64281 4.66200 4.66417 4.67891 4.69695 Beta virt. eigenvalues -- 4.71275 4.72478 4.73331 4.75131 4.76144 Beta virt. eigenvalues -- 4.77161 4.77974 4.80701 4.80916 4.83093 Beta virt. eigenvalues -- 4.86012 4.86910 4.90063 4.90499 4.92273 Beta virt. eigenvalues -- 4.93589 4.93967 4.96728 4.99018 4.99550 Beta virt. eigenvalues -- 5.00445 5.01945 5.02128 5.05352 5.05538 Beta virt. eigenvalues -- 5.06910 5.07755 5.08551 5.09526 5.11012 Beta virt. eigenvalues -- 5.12584 5.14051 5.14923 5.16901 5.17320 Beta virt. eigenvalues -- 5.19150 5.19745 5.20563 5.21316 5.22404 Beta virt. eigenvalues -- 5.25154 5.26626 5.27491 5.29786 5.30778 Beta virt. eigenvalues -- 5.31929 5.33441 5.34916 5.36836 5.38000 Beta virt. eigenvalues -- 5.39262 5.41547 5.42553 5.45468 5.46944 Beta virt. eigenvalues -- 5.49570 5.51847 5.53649 5.53878 5.55368 Beta virt. eigenvalues -- 5.56392 5.60318 5.61758 5.64535 5.66573 Beta virt. eigenvalues -- 5.68490 5.70031 5.72085 5.77195 5.80388 Beta virt. eigenvalues -- 5.85124 5.85787 5.87127 5.88662 5.89797 Beta virt. eigenvalues -- 5.92934 5.94939 5.97405 6.00808 6.01640 Beta virt. eigenvalues -- 6.04503 6.07867 6.11066 6.12362 6.15370 Beta virt. eigenvalues -- 6.17664 6.21844 6.29154 6.31577 6.35013 Beta virt. eigenvalues -- 6.38518 6.41306 6.43962 6.48032 6.51431 Beta virt. eigenvalues -- 6.54327 6.56407 6.58064 6.58965 6.60227 Beta virt. eigenvalues -- 6.63410 6.64319 6.67480 6.70172 6.71485 Beta virt. eigenvalues -- 6.73193 6.76085 6.77431 6.78778 6.79934 Beta virt. eigenvalues -- 6.84752 6.87826 6.91293 6.93346 6.95613 Beta virt. eigenvalues -- 6.97652 7.02212 7.03938 7.08880 7.10405 Beta virt. eigenvalues -- 7.12496 7.14068 7.16399 7.17089 7.20382 Beta virt. eigenvalues -- 7.22194 7.24390 7.29041 7.33772 7.41426 Beta virt. eigenvalues -- 7.45188 7.49792 7.53602 7.60565 7.62228 Beta virt. eigenvalues -- 7.66861 7.78014 7.88573 7.93557 8.06225 Beta virt. eigenvalues -- 8.13578 8.22588 8.39507 8.52082 14.56896 Beta virt. eigenvalues -- 15.43586 15.79526 16.05108 17.36378 17.85333 Beta virt. eigenvalues -- 18.27359 18.65669 19.15131 19.70881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.934375 0.394328 0.378233 0.495534 -0.808493 0.064973 2 H 0.394328 0.396305 -0.023728 0.010406 0.045523 -0.020630 3 H 0.378233 -0.023728 0.471545 -0.031599 -0.130414 -0.073375 4 H 0.495534 0.010406 -0.031599 0.451198 -0.119626 0.051770 5 C -0.808493 0.045523 -0.130414 -0.119626 7.532517 -1.093959 6 C 0.064973 -0.020630 -0.073375 0.051770 -1.093959 7.547134 7 H 0.031950 -0.005893 -0.006772 -0.001536 0.075771 0.067997 8 C -0.087501 -0.000780 0.029945 -0.012096 0.059894 -0.223287 9 H -0.012927 -0.001948 -0.010692 0.000236 0.028380 0.002992 10 H 0.013944 0.002133 0.009272 0.000595 -0.064757 -0.338815 11 C -0.021503 0.000196 -0.024912 0.000426 -0.033823 0.092381 12 H 0.001182 0.000314 -0.000633 0.000070 -0.011723 0.001165 13 H -0.005433 -0.000955 -0.007739 0.000184 -0.005350 0.040911 14 H -0.002306 -0.000394 0.002268 0.000722 0.023729 -0.048309 15 C -0.143846 -0.023351 0.030901 -0.039581 -0.703771 -0.097612 16 H 0.000640 0.002256 0.001885 -0.006312 -0.049988 -0.067145 17 H -0.020270 -0.007519 -0.003762 0.004542 -0.032110 -0.016411 18 H -0.006602 -0.006563 0.006320 -0.013047 -0.102218 -0.014493 19 O 0.144928 -0.012636 0.010515 -0.014772 -0.740660 0.188624 20 O -0.048268 0.000421 -0.004613 0.000792 -0.028741 0.089559 21 O 0.002475 -0.000028 0.005857 -0.001879 0.097887 -0.429600 22 O 0.009916 0.000795 0.001201 0.000456 -0.002924 -0.113098 23 H 0.000273 0.000115 0.000083 -0.000011 -0.007055 -0.017113 7 8 9 10 11 12 1 C 0.031950 -0.087501 -0.012927 0.013944 -0.021503 0.001182 2 H -0.005893 -0.000780 -0.001948 0.002133 0.000196 0.000314 3 H -0.006772 0.029945 -0.010692 0.009272 -0.024912 -0.000633 4 H -0.001536 -0.012096 0.000236 0.000595 0.000426 0.000070 5 C 0.075771 0.059894 0.028380 -0.064757 -0.033823 -0.011723 6 C 0.067997 -0.223287 0.002992 -0.338815 0.092381 0.001165 7 H 0.571460 -0.119728 -0.000071 -0.002834 0.036387 -0.014969 8 C -0.119728 6.728448 0.190017 0.304971 -0.194028 0.020362 9 H -0.000071 0.190017 0.409608 -0.048773 -0.020722 0.006324 10 H -0.002834 0.304971 -0.048773 0.940068 -0.178295 -0.008398 11 C 0.036387 -0.194028 -0.020722 -0.178295 6.078941 0.411555 12 H -0.014969 0.020362 0.006324 -0.008398 0.411555 0.366588 13 H 0.004091 -0.058111 -0.011821 -0.073779 0.519475 0.017366 14 H 0.000820 0.013896 -0.008184 0.023267 0.276081 -0.020177 15 C -0.015525 -0.024549 0.006372 -0.000033 0.000415 0.001499 16 H 0.001689 -0.005109 0.001120 -0.004131 0.001262 0.000007 17 H -0.006582 0.006901 0.001142 -0.001512 -0.001437 0.000151 18 H 0.001201 0.003987 -0.000780 0.000790 0.001870 0.000058 19 O 0.008916 0.080321 0.016761 0.025611 0.013690 -0.000125 20 O -0.013583 -0.241795 0.019595 -0.021393 0.008244 0.002177 21 O -0.037683 0.064797 0.009142 0.045417 -0.016762 -0.000410 22 O -0.022431 -0.056413 -0.000645 0.003938 -0.001031 0.008252 23 H -0.000185 0.032247 -0.000222 0.007775 0.001934 0.001870 13 14 15 16 17 18 1 C -0.005433 -0.002306 -0.143846 0.000640 -0.020270 -0.006602 2 H -0.000955 -0.000394 -0.023351 0.002256 -0.007519 -0.006563 3 H -0.007739 0.002268 0.030901 0.001885 -0.003762 0.006320 4 H 0.000184 0.000722 -0.039581 -0.006312 0.004542 -0.013047 5 C -0.005350 0.023729 -0.703771 -0.049988 -0.032110 -0.102218 6 C 0.040911 -0.048309 -0.097612 -0.067145 -0.016411 -0.014493 7 H 0.004091 0.000820 -0.015525 0.001689 -0.006582 0.001201 8 C -0.058111 0.013896 -0.024549 -0.005109 0.006901 0.003987 9 H -0.011821 -0.008184 0.006372 0.001120 0.001142 -0.000780 10 H -0.073779 0.023267 -0.000033 -0.004131 -0.001512 0.000790 11 C 0.519475 0.276081 0.000415 0.001262 -0.001437 0.001870 12 H 0.017366 -0.020177 0.001499 0.000007 0.000151 0.000058 13 H 0.439411 -0.039139 0.000420 0.000171 0.000191 -0.000084 14 H -0.039139 0.408852 -0.001400 0.000169 -0.000655 0.000356 15 C 0.000420 -0.001400 7.077198 0.451059 0.372388 0.446611 16 H 0.000171 0.000169 0.451059 0.414949 -0.018432 -0.003951 17 H 0.000191 -0.000655 0.372388 -0.018432 0.423618 -0.012447 18 H -0.000084 0.000356 0.446611 -0.003951 -0.012447 0.443565 19 O 0.002574 -0.000859 0.027112 0.019341 0.006208 0.007748 20 O -0.004373 0.003821 0.002135 -0.002461 -0.000332 -0.002148 21 O -0.005851 0.005465 0.042114 -0.001005 0.030941 0.006180 22 O 0.001495 -0.000557 -0.018081 0.001976 -0.011522 -0.000600 23 H 0.000508 -0.000677 0.001065 0.000094 -0.000318 0.000238 19 20 21 22 23 1 C 0.144928 -0.048268 0.002475 0.009916 0.000273 2 H -0.012636 0.000421 -0.000028 0.000795 0.000115 3 H 0.010515 -0.004613 0.005857 0.001201 0.000083 4 H -0.014772 0.000792 -0.001879 0.000456 -0.000011 5 C -0.740660 -0.028741 0.097887 -0.002924 -0.007055 6 C 0.188624 0.089559 -0.429600 -0.113098 -0.017113 7 H 0.008916 -0.013583 -0.037683 -0.022431 -0.000185 8 C 0.080321 -0.241795 0.064797 -0.056413 0.032247 9 H 0.016761 0.019595 0.009142 -0.000645 -0.000222 10 H 0.025611 -0.021393 0.045417 0.003938 0.007775 11 C 0.013690 0.008244 -0.016762 -0.001031 0.001934 12 H -0.000125 0.002177 -0.000410 0.008252 0.001870 13 H 0.002574 -0.004373 -0.005851 0.001495 0.000508 14 H -0.000859 0.003821 0.005465 -0.000557 -0.000677 15 C 0.027112 0.002135 0.042114 -0.018081 0.001065 16 H 0.019341 -0.002461 -0.001005 0.001976 0.000094 17 H 0.006208 -0.000332 0.030941 -0.011522 -0.000318 18 H 0.007748 -0.002148 0.006180 -0.000600 0.000238 19 O 9.184857 -0.323544 -0.023333 -0.001738 0.001944 20 O -0.323544 9.142249 0.015364 -0.000852 -0.000719 21 O -0.023333 0.015364 8.967741 -0.211246 0.031212 22 O -0.001738 -0.000852 -0.211246 8.565969 0.153117 23 H 0.001944 -0.000719 0.031212 0.153117 0.629026 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002382 -0.000635 -0.001307 0.000074 0.005691 0.010989 2 H -0.000635 0.003552 0.000985 -0.001594 0.004841 -0.004373 3 H -0.001307 0.000985 0.004575 0.000007 -0.002739 -0.000028 4 H 0.000074 -0.001594 0.000007 0.002462 -0.004477 0.002717 5 C 0.005691 0.004841 -0.002739 -0.004477 0.115557 -0.027375 6 C 0.010989 -0.004373 -0.000028 0.002717 -0.027375 0.015131 7 H -0.000154 -0.000826 -0.000345 0.000007 -0.004308 0.015879 8 C -0.010708 0.004394 0.013917 -0.003106 0.017990 -0.090807 9 H -0.002951 -0.001222 -0.004677 0.000124 0.007472 -0.007533 10 H 0.002220 0.000568 0.002230 -0.000176 -0.004603 0.000400 11 C 0.001401 -0.000374 -0.001485 0.000372 -0.003597 0.015749 12 H 0.000178 -0.000050 -0.000199 0.000025 -0.000144 0.001239 13 H -0.000197 -0.000076 -0.000383 0.000001 0.001241 -0.000939 14 H 0.000392 -0.000233 -0.002235 0.000245 -0.000213 0.001595 15 C -0.005274 -0.003432 -0.001737 0.002187 -0.045093 0.021908 16 H -0.000706 -0.000232 -0.000188 0.000207 -0.007898 0.003424 17 H 0.000325 0.000008 0.000085 -0.000293 0.004104 -0.003188 18 H 0.000465 -0.000015 0.000268 0.000231 -0.004532 0.002214 19 O -0.006705 -0.000621 0.002567 0.000412 -0.011875 -0.022566 20 O 0.007283 -0.000773 -0.005800 0.000901 -0.002282 0.040110 21 O -0.000652 -0.000132 -0.000055 0.000184 -0.008434 0.000457 22 O -0.000083 0.000015 -0.000027 0.000004 -0.002657 0.005217 23 H 0.000049 0.000026 0.000045 -0.000007 0.000253 -0.000972 7 8 9 10 11 12 1 C -0.000154 -0.010708 -0.002951 0.002220 0.001401 0.000178 2 H -0.000826 0.004394 -0.001222 0.000568 -0.000374 -0.000050 3 H -0.000345 0.013917 -0.004677 0.002230 -0.001485 -0.000199 4 H 0.000007 -0.003106 0.000124 -0.000176 0.000372 0.000025 5 C -0.004308 0.017990 0.007472 -0.004603 -0.003597 -0.000144 6 C 0.015879 -0.090807 -0.007533 0.000400 0.015749 0.001239 7 H 0.013087 -0.004677 0.002278 -0.001807 0.000908 0.000818 8 C -0.004677 0.812450 -0.035634 0.075221 -0.025130 -0.004122 9 H 0.002278 -0.035634 -0.092287 0.003813 0.005806 -0.000619 10 H -0.001807 0.075221 0.003813 -0.045434 -0.002145 0.001117 11 C 0.000908 -0.025130 0.005806 -0.002145 0.000386 0.008756 12 H 0.000818 -0.004122 -0.000619 0.001117 0.008756 0.006009 13 H 0.000281 -0.010987 0.001467 -0.000729 0.005154 0.000342 14 H -0.001000 -0.000626 0.004345 -0.002587 -0.000877 0.002591 15 C 0.001120 -0.018391 0.000844 -0.002788 0.000878 0.000088 16 H 0.000128 -0.002282 0.000419 -0.000383 0.000127 0.000024 17 H -0.000239 0.000507 -0.000109 -0.000048 0.000144 -0.000007 18 H 0.000244 -0.000340 -0.000508 0.000040 -0.000049 0.000001 19 O -0.001041 0.052136 -0.004974 0.006456 -0.001666 -0.000501 20 O 0.001665 -0.167820 -0.018128 -0.017430 0.008369 0.001665 21 O -0.000580 -0.001356 -0.001992 0.004739 -0.000672 -0.000282 22 O -0.001128 -0.002778 -0.000131 0.000362 0.000330 0.000014 23 H -0.000031 -0.000923 -0.000378 0.000523 0.000057 0.000016 13 14 15 16 17 18 1 C -0.000197 0.000392 -0.005274 -0.000706 0.000325 0.000465 2 H -0.000076 -0.000233 -0.003432 -0.000232 0.000008 -0.000015 3 H -0.000383 -0.002235 -0.001737 -0.000188 0.000085 0.000268 4 H 0.000001 0.000245 0.002187 0.000207 -0.000293 0.000231 5 C 0.001241 -0.000213 -0.045093 -0.007898 0.004104 -0.004532 6 C -0.000939 0.001595 0.021908 0.003424 -0.003188 0.002214 7 H 0.000281 -0.001000 0.001120 0.000128 -0.000239 0.000244 8 C -0.010987 -0.000626 -0.018391 -0.002282 0.000507 -0.000340 9 H 0.001467 0.004345 0.000844 0.000419 -0.000109 -0.000508 10 H -0.000729 -0.002587 -0.002788 -0.000383 -0.000048 0.000040 11 C 0.005154 -0.000877 0.000878 0.000127 0.000144 -0.000049 12 H 0.000342 0.002591 0.000088 0.000024 -0.000007 0.000001 13 H 0.003403 0.001045 0.000131 0.000026 0.000009 -0.000001 14 H 0.001045 0.000418 0.000480 0.000026 0.000025 -0.000050 15 C 0.000131 0.000480 0.031180 0.004199 -0.001985 -0.000235 16 H 0.000026 0.000026 0.004199 0.001130 0.000550 -0.000833 17 H 0.000009 0.000025 -0.001985 0.000550 -0.000227 0.000326 18 H -0.000001 -0.000050 -0.000235 -0.000833 0.000326 0.000403 19 O -0.000538 -0.000303 0.004916 -0.000057 0.000141 0.001062 20 O 0.001997 0.000897 0.010880 0.001304 -0.000158 0.000316 21 O -0.000025 0.000071 0.002524 0.000187 -0.000156 0.000193 22 O -0.000022 0.000011 0.000624 -0.000001 -0.000006 0.000001 23 H -0.000029 -0.000029 -0.000226 -0.000067 0.000001 0.000005 19 20 21 22 23 1 C -0.006705 0.007283 -0.000652 -0.000083 0.000049 2 H -0.000621 -0.000773 -0.000132 0.000015 0.000026 3 H 0.002567 -0.005800 -0.000055 -0.000027 0.000045 4 H 0.000412 0.000901 0.000184 0.000004 -0.000007 5 C -0.011875 -0.002282 -0.008434 -0.002657 0.000253 6 C -0.022566 0.040110 0.000457 0.005217 -0.000972 7 H -0.001041 0.001665 -0.000580 -0.001128 -0.000031 8 C 0.052136 -0.167820 -0.001356 -0.002778 -0.000923 9 H -0.004974 -0.018128 -0.001992 -0.000131 -0.000378 10 H 0.006456 -0.017430 0.004739 0.000362 0.000523 11 C -0.001666 0.008369 -0.000672 0.000330 0.000057 12 H -0.000501 0.001665 -0.000282 0.000014 0.000016 13 H -0.000538 0.001997 -0.000025 -0.000022 -0.000029 14 H -0.000303 0.000897 0.000071 0.000011 -0.000029 15 C 0.004916 0.010880 0.002524 0.000624 -0.000226 16 H -0.000057 0.001304 0.000187 -0.000001 -0.000067 17 H 0.000141 -0.000158 -0.000156 -0.000006 0.000001 18 H 0.001062 0.000316 0.000193 0.000001 0.000005 19 O 0.106203 -0.053734 0.002181 -0.000100 0.000128 20 O -0.053734 0.578227 -0.000340 0.000325 -0.000216 21 O 0.002181 -0.000340 0.009897 -0.000103 0.000727 22 O -0.000100 0.000325 -0.000103 0.000111 0.000409 23 H 0.000128 -0.000216 0.000727 0.000409 0.000168 Mulliken charges and spin densities: 1 2 1 C -1.315605 -0.002686 2 H 0.251634 -0.000197 3 H 0.370217 0.003473 4 H 0.223526 0.000506 5 C 2.071911 0.026923 6 C 0.406341 -0.020755 7 H 0.447511 0.020279 8 C -0.512389 0.596929 9 H 0.425095 -0.144578 10 H 0.364940 0.019559 11 C -0.950343 0.012444 12 H 0.217492 0.016957 13 H 0.185839 0.001170 14 H 0.363213 0.003989 15 C -1.391540 0.002797 16 H 0.261916 -0.000898 17 H 0.287225 -0.000192 18 H 0.244009 -0.000793 19 O -0.621484 0.071521 20 O -0.591535 0.387259 21 O -0.596795 0.006380 22 O -0.305976 0.000387 23 H 0.164800 -0.000474 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.470228 0.001096 5 C 2.071911 0.026923 6 C 0.853852 -0.000477 8 C -0.147450 0.616488 11 C -0.183799 0.034561 15 C -0.598390 0.000914 19 O -0.621484 0.071521 20 O -0.166440 0.242680 21 O -0.596795 0.006380 22 O -0.141177 -0.000087 Electronic spatial extent (au): = 1507.4874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8182 Y= 0.4553 Z= 1.7166 Tot= 2.5416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6959 YY= -62.8295 ZZ= -62.2447 XY= 4.7033 XZ= -8.0760 YZ= 2.7283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5608 YY= -1.5728 ZZ= -0.9880 XY= 4.7033 XZ= -8.0760 YZ= 2.7283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5653 YYY= -0.3176 ZZZ= -4.5042 XYY= 2.9689 XXY= -6.0801 XXZ= -11.3856 XZZ= 11.8452 YZZ= -7.0811 YYZ= -3.2754 XYZ= 2.6182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.7615 YYYY= -714.8774 ZZZZ= -313.7738 XXXY= -32.5068 XXXZ= -41.2556 YYYX= -4.1190 YYYZ= 2.1334 ZZZX= -4.8755 ZZZY= -0.0254 XXYY= -268.6350 XXZZ= -191.8338 YYZZ= -170.4226 XXYZ= 20.5167 YYXZ= -11.3865 ZZXY= -10.1694 N-N= 6.216262279951D+02 E-N=-2.501236990314D+03 KE= 5.340491695531D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00137 -1.53690 -0.54840 -0.51265 2 H(1) -0.00013 -0.56774 -0.20258 -0.18938 3 H(1) -0.00007 -0.30738 -0.10968 -0.10253 4 H(1) 0.00023 1.01273 0.36137 0.33781 5 C(13) 0.00111 1.25093 0.44636 0.41727 6 C(13) 0.00538 6.05325 2.15995 2.01915 7 H(1) 0.01161 51.91333 18.52397 17.31642 8 C(13) 0.07262 81.63393 29.12902 27.23015 9 H(1) -0.02372 -106.04030 -37.83782 -35.37124 10 H(1) -0.00391 -17.46754 -6.23285 -5.82654 11 C(13) -0.00736 -8.27524 -2.95281 -2.76032 12 H(1) 0.01668 74.54468 26.59939 24.86543 13 H(1) 0.00227 10.12683 3.61350 3.37795 14 H(1) 0.00346 15.46351 5.51776 5.15807 15 C(13) -0.00006 -0.07134 -0.02546 -0.02380 16 H(1) 0.00001 0.05881 0.02098 0.01962 17 H(1) -0.00018 -0.82614 -0.29479 -0.27557 18 H(1) 0.00031 1.39197 0.49669 0.46431 19 O(17) 0.02103 -12.74903 -4.54917 -4.25262 20 O(17) 0.03342 -20.25774 -7.22846 -6.75725 21 O(17) 0.00488 -2.95849 -1.05566 -0.98685 22 O(17) -0.00123 0.74675 0.26646 0.24909 23 H(1) 0.00006 0.26691 0.09524 0.08903 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001239 -0.004115 0.005353 2 Atom -0.000602 -0.002431 0.003032 3 Atom -0.000472 -0.005848 0.006320 4 Atom 0.001374 -0.003152 0.001778 5 Atom 0.042976 -0.022814 -0.020162 6 Atom 0.003146 -0.002769 -0.000377 7 Atom -0.005622 0.000140 0.005482 8 Atom 0.334670 -0.184983 -0.149687 9 Atom 0.165935 -0.104093 -0.061842 10 Atom 0.010980 -0.037001 0.026021 11 Atom 0.005371 -0.007742 0.002371 12 Atom 0.001981 -0.002321 0.000340 13 Atom -0.001811 0.008285 -0.006474 14 Atom -0.006097 -0.001332 0.007429 15 Atom -0.001983 0.004214 -0.002232 16 Atom -0.001802 0.004522 -0.002719 17 Atom -0.001262 0.002060 -0.000798 18 Atom -0.000179 0.001525 -0.001346 19 Atom 0.446904 -0.256521 -0.190383 20 Atom 1.697145 -0.893536 -0.803609 21 Atom -0.012444 0.038899 -0.026455 22 Atom -0.000090 0.005670 -0.005580 23 Atom 0.000482 0.001940 -0.002422 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000173 -0.005353 -0.000124 2 Atom 0.000524 -0.002405 -0.001461 3 Atom -0.001251 -0.004875 0.002124 4 Atom 0.000923 -0.004140 -0.001024 5 Atom 0.005221 0.020682 -0.006714 6 Atom -0.006210 0.016840 -0.013870 7 Atom -0.000161 -0.000062 -0.006619 8 Atom -0.333941 0.367248 -0.180645 9 Atom -0.030207 0.122796 -0.018806 10 Atom -0.018970 -0.024760 0.002696 11 Atom 0.006673 0.018276 0.009736 12 Atom 0.001459 0.007417 0.003281 13 Atom 0.007381 0.002299 0.003431 14 Atom -0.000823 0.000086 0.008632 15 Atom 0.002809 -0.000486 -0.003029 16 Atom 0.001403 0.000299 -0.000456 17 Atom 0.001356 -0.000523 -0.002469 18 Atom 0.002656 -0.001003 -0.001932 19 Atom -0.005248 -0.019492 -0.011349 20 Atom -0.202208 0.548175 -0.036706 21 Atom 0.007657 -0.001353 0.003028 22 Atom 0.003653 -0.000935 -0.000416 23 Atom -0.004033 -0.001000 0.001375 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -0.589 -0.210 -0.197 0.6927 0.6078 0.3883 1 C(13) Bbb -0.0040 -0.530 -0.189 -0.177 -0.5314 0.7941 -0.2951 Bcc 0.0083 1.120 0.399 0.373 -0.4877 -0.0019 0.8730 Baa -0.0028 -1.495 -0.533 -0.499 0.0625 0.9618 0.2666 2 H(1) Bbb -0.0018 -0.943 -0.337 -0.315 0.9008 -0.1693 0.3998 Bcc 0.0046 2.438 0.870 0.813 -0.4297 -0.2152 0.8770 Baa -0.0063 -3.337 -1.191 -1.113 0.1083 0.9863 -0.1246 3 H(1) Bbb -0.0030 -1.607 -0.574 -0.536 0.8822 -0.0376 0.4694 Bcc 0.0093 4.944 1.764 1.649 -0.4583 0.1607 0.8742 Baa -0.0034 -1.794 -0.640 -0.599 -0.0693 0.9876 0.1409 4 H(1) Bbb -0.0026 -1.370 -0.489 -0.457 0.7286 -0.0464 0.6833 Bcc 0.0059 3.164 1.129 1.055 -0.6814 -0.1500 0.7164 Baa -0.0327 -4.393 -1.568 -1.465 -0.2450 0.6284 0.7383 5 C(13) Bbb -0.0165 -2.220 -0.792 -0.740 0.1449 0.7767 -0.6130 Bcc 0.0493 6.613 2.360 2.206 0.9586 0.0432 0.2813 Baa -0.0190 -2.546 -0.909 -0.849 -0.4425 0.4791 0.7580 6 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 0.6528 0.7516 -0.0940 Bcc 0.0254 3.409 1.216 1.137 0.6148 -0.4533 0.6454 Baa -0.0056 -3.011 -1.074 -1.004 0.9919 0.1066 0.0690 7 H(1) Bbb -0.0043 -2.297 -0.820 -0.766 -0.1269 0.8220 0.5551 Bcc 0.0099 5.308 1.894 1.771 0.0025 -0.5594 0.8289 Baa -0.3489 -46.821 -16.707 -15.618 0.1196 0.8352 0.5368 8 C(13) Bbb -0.3471 -46.578 -16.620 -15.537 -0.5763 -0.3819 0.7225 Bcc 0.6960 93.399 33.327 31.155 0.8085 -0.3958 0.4356 Baa -0.1180 -62.971 -22.470 -21.005 -0.3142 0.4485 0.8368 9 H(1) Bbb -0.1053 -56.178 -20.046 -18.739 0.2685 0.8874 -0.3748 Bcc 0.2233 119.149 42.515 39.744 0.9106 -0.1069 0.3992 Baa -0.0441 -23.535 -8.398 -7.850 0.3608 0.9281 0.0917 10 H(1) Bbb -0.0025 -1.349 -0.481 -0.450 0.6964 -0.3335 0.6355 Bcc 0.0466 24.884 8.879 8.300 -0.6204 0.1654 0.7667 Baa -0.0159 -2.139 -0.763 -0.713 -0.4784 -0.4822 0.7339 11 C(13) Bbb -0.0102 -1.368 -0.488 -0.456 -0.5536 0.8144 0.1742 Bcc 0.0261 3.507 1.251 1.170 0.6817 0.3230 0.6565 Baa -0.0069 -3.662 -1.307 -1.222 -0.5653 -0.3560 0.7441 12 H(1) Bbb -0.0027 -1.427 -0.509 -0.476 -0.4355 0.8949 0.0973 Bcc 0.0095 5.089 1.816 1.698 0.7006 0.2691 0.6609 Baa -0.0074 -3.971 -1.417 -1.324 -0.3023 -0.0656 0.9510 13 H(1) Bbb -0.0056 -2.989 -1.067 -0.997 0.8344 -0.5005 0.2307 Bcc 0.0130 6.960 2.484 2.322 0.4608 0.8632 0.2060 Baa -0.0072 -3.820 -1.363 -1.274 0.5772 0.7013 -0.4184 14 H(1) Bbb -0.0056 -2.975 -1.062 -0.992 0.8164 -0.4837 0.3156 Bcc 0.0127 6.795 2.425 2.266 -0.0190 0.5237 0.8517 Baa -0.0038 -0.508 -0.181 -0.169 -0.5136 0.4556 0.7271 15 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 0.7967 -0.0615 0.6013 Bcc 0.0064 0.852 0.304 0.284 0.3187 0.8880 -0.3314 Baa -0.0029 -1.558 -0.556 -0.520 -0.4074 0.1321 0.9037 16 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 0.8902 -0.1638 0.4252 Bcc 0.0048 2.582 0.921 0.861 0.2042 0.9776 -0.0508 Baa -0.0023 -1.225 -0.437 -0.409 -0.3130 0.5402 0.7812 17 H(1) Bbb -0.0016 -0.848 -0.302 -0.283 0.9108 -0.0623 0.4081 Bcc 0.0039 2.073 0.740 0.691 0.2691 0.8392 -0.4725 Baa -0.0025 -1.308 -0.467 -0.436 -0.3997 0.6026 0.6907 18 H(1) Bbb -0.0018 -0.979 -0.349 -0.327 0.7441 -0.2268 0.6284 Bcc 0.0043 2.287 0.816 0.763 0.5354 0.7651 -0.3577 Baa -0.2585 18.706 6.675 6.240 0.0120 0.9858 0.1676 19 O(17) Bbb -0.1890 13.677 4.880 4.562 0.0288 -0.1679 0.9854 Bcc 0.4475 -32.383 -11.555 -10.802 0.9995 -0.0070 -0.0304 Baa -0.9210 66.646 23.781 22.231 -0.2170 -0.4177 0.8823 20 O(17) Bbb -0.9065 65.593 23.405 21.880 -0.0189 0.9055 0.4240 Bcc 1.8275 -132.239 -47.186 -44.110 0.9760 -0.0753 0.2044 Baa -0.0268 1.940 0.692 0.647 0.1254 -0.0602 0.9903 21 O(17) Bbb -0.0133 0.964 0.344 0.322 0.9818 -0.1363 -0.1326 Bcc 0.0401 -2.904 -1.036 -0.969 0.1429 0.9888 0.0421 Baa -0.0057 0.415 0.148 0.139 0.1762 -0.0205 0.9841 22 O(17) Bbb -0.0017 0.127 0.045 0.042 0.8808 -0.4430 -0.1669 Bcc 0.0075 -0.542 -0.193 -0.181 0.4395 0.8963 -0.0600 Baa -0.0030 -1.578 -0.563 -0.526 0.5827 0.6255 -0.5188 23 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 0.5190 0.2048 0.8299 Bcc 0.0057 3.023 1.079 1.008 -0.6254 0.7528 0.2053 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.689142227,0.5019831622,1.2776840614\H,-1.4873653426,0 .0848583832,2.2638664385\H,-1.3327292391,1.5277887036,1.2485959383\H,- 2.7663258176,0.5161021554,1.1181540018\C,-1.0396455234,-0.3700320851,0 .2096285318\C,0.5174144911,-0.2650841278,0.3081457156\H,0.7747010968,- 0.3257682927,1.372328899\C,1.0595785199,1.0134919425,-0.2856232633\H,- 0.0424915572,1.4464265455,-0.9328727514\H,1.718036149,0.8292823817,-1. 1306079489\C,1.5276796543,2.0938877277,0.6463261987\H,2.4322372503,1.7 701834253,1.1705693259\H,1.7646443188,3.0092336616,0.1063200236\H,0.77 98470289,2.3295370853,1.4035257683\C,-1.5280808337,-1.8055049732,0.316 5241099\H,-1.2024020226,-2.394920281,-0.5359505457\H,-1.1351016025,-2. 2659398581,1.2216933364\H,-2.6161655605,-1.8131005275,0.361561575\O,-1 .412126339,0.042409398,-1.1055610237\O,-1.1716334607,1.3998357925,-1.2 572353512\O,1.0405356254,-1.4122921151,-0.3403768029\O,2.430652446,-1. 4744961955,-0.0282119409\H,2.8234809453,-1.4064939084,-0.903724296\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-537.1365072\S2=0.758233\S2-1=0.\S 2A=0.750038\RMSD=7.389e-09\RMSF=2.615e-06\Dipole=0.7178876,0.1722865,0 .6744448\Quadrupole=1.9223325,-1.227547,-0.6947855,3.5021667,-5.984992 3,2.0570544\PG=C01 [X(C6H13O4)]\\@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 7 days 1 hours 36 minutes 34.0 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 05:51:38 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-15-ts20.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.689142227,0.5019831622,1.2776840614 H,0,-1.4873653426,0.0848583832,2.2638664385 H,0,-1.3327292391,1.5277887036,1.2485959383 H,0,-2.7663258176,0.5161021554,1.1181540018 C,0,-1.0396455234,-0.3700320851,0.2096285318 C,0,0.5174144911,-0.2650841278,0.3081457156 H,0,0.7747010968,-0.3257682927,1.372328899 C,0,1.0595785199,1.0134919425,-0.2856232633 H,0,-0.0424915572,1.4464265455,-0.9328727514 H,0,1.718036149,0.8292823817,-1.1306079489 C,0,1.5276796543,2.0938877277,0.6463261987 H,0,2.4322372503,1.7701834253,1.1705693259 H,0,1.7646443188,3.0092336616,0.1063200236 H,0,0.7798470289,2.3295370853,1.4035257683 C,0,-1.5280808337,-1.8055049732,0.3165241099 H,0,-1.2024020226,-2.394920281,-0.5359505457 H,0,-1.1351016025,-2.2659398581,1.2216933364 H,0,-2.6161655605,-1.8131005275,0.361561575 O,0,-1.412126339,0.042409398,-1.1055610237 O,0,-1.1716334607,1.3998357925,-1.2572353512 O,0,1.0405356254,-1.4122921151,-0.3403768029 O,0,2.430652446,-1.4744961955,-0.0282119409 H,0,2.8234809453,-1.4064939084,-0.903724296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.089 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5241 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5637 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5201 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4278 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0965 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5104 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4179 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.087 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5016 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1757 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.09 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0864 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3869 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4261 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.962 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9633 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7062 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6517 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9599 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.4376 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.0426 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.9855 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.7376 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.6573 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.2663 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.3627 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.6991 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9222 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 112.9222 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 106.5149 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.1301 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.2134 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 111.8811 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 112.3084 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 118.4878 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 114.5542 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.006 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.4001 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.8886 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.8377 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.3513 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.1847 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.1526 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.9864 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.3015 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.3417 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.159 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.8592 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.7693 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 100.0873 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 107.1464 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 101.2882 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -68.0611 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 56.607 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 172.856 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.3237 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 177.9919 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -65.7591 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.0232 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -62.3087 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 53.9403 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 43.8923 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -77.3882 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 159.4213 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -79.8905 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 158.829 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 35.6385 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 165.5714 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 44.291 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -78.8996 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 170.5178 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -69.4977 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 49.9626 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -66.12 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 53.8645 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 173.3248 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 50.0339 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 170.0184 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -70.5213 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 52.3482 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -68.2792 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 172.2187 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -117.6178 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 105.1836 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 122.9371 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) -14.2615 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 2.543 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -134.6557 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -168.4844 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -53.8284 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 67.6771 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 68.3135 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -172.1604 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -50.9165 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -67.9692 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 51.5569 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 172.8008 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) 53.3961 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -118.8411 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689142 0.501983 1.277684 2 1 0 -1.487365 0.084858 2.263866 3 1 0 -1.332729 1.527789 1.248596 4 1 0 -2.766326 0.516102 1.118154 5 6 0 -1.039646 -0.370032 0.209629 6 6 0 0.517414 -0.265084 0.308146 7 1 0 0.774701 -0.325768 1.372329 8 6 0 1.059579 1.013492 -0.285623 9 1 0 -0.042492 1.446427 -0.932873 10 1 0 1.718036 0.829282 -1.130608 11 6 0 1.527680 2.093888 0.646326 12 1 0 2.432237 1.770183 1.170569 13 1 0 1.764644 3.009234 0.106320 14 1 0 0.779847 2.329537 1.403526 15 6 0 -1.528081 -1.805505 0.316524 16 1 0 -1.202402 -2.394920 -0.535951 17 1 0 -1.135102 -2.265940 1.221693 18 1 0 -2.616166 -1.813101 0.361562 19 8 0 -1.412126 0.042409 -1.105561 20 8 0 -1.171633 1.399836 -1.257235 21 8 0 1.040536 -1.412292 -0.340377 22 8 0 2.430652 -1.474496 -0.028212 23 1 0 2.823481 -1.406494 -0.903724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089616 0.000000 3 H 1.086349 1.771083 0.000000 4 H 1.089024 1.770415 1.759467 0.000000 5 C 1.524139 2.151109 2.183363 2.142913 0.000000 6 C 2.529286 2.822489 2.742603 3.471212 1.563699 7 H 2.600895 2.465846 2.809314 3.648592 2.155385 8 C 3.203285 3.721449 2.888160 4.105549 2.562451 9 H 2.913759 3.763067 2.535772 3.534330 2.366252 10 H 4.185195 4.727708 3.931373 5.026382 3.292324 11 C 3.644272 3.967762 2.977438 4.598969 3.585075 12 H 4.313418 4.404419 3.773568 5.347946 4.190215 13 H 4.425725 4.876735 3.618452 5.269649 4.392511 14 H 3.074361 3.304394 2.264902 3.993160 3.467509 15 C 2.504849 2.714272 3.466665 2.750586 1.520059 16 H 3.452280 3.750931 4.311524 3.695399 2.163920 17 H 2.823383 2.595470 3.798968 3.226666 2.151245 18 H 2.656740 2.914653 3.687218 2.453603 2.142649 19 O 2.442909 3.370535 2.784728 2.646346 1.427786 20 O 2.738571 3.771871 2.514262 2.994412 2.302508 21 O 3.705902 3.926045 4.098938 4.509791 2.390809 22 O 4.752320 4.799591 4.980662 5.682008 3.649572 23 H 5.363263 5.553482 5.524181 6.247424 4.151813 6 7 8 9 10 6 C 0.000000 7 H 1.096524 0.000000 8 C 1.510384 2.150251 0.000000 9 H 2.186982 3.020337 1.349416 0.000000 10 H 2.170056 2.913540 1.086968 1.876013 0.000000 11 C 2.588388 2.636056 1.501634 2.319162 2.189282 12 H 2.924489 2.679766 2.139456 3.263981 2.586657 13 H 3.509626 3.702027 2.152608 2.605384 2.506861 14 H 2.828566 2.655494 2.159502 2.629617 3.090760 15 C 2.560667 2.933794 3.873668 3.787219 4.424203 16 H 2.864694 3.439747 4.098353 4.032231 4.390679 17 H 2.751146 2.726592 4.224133 4.429178 4.822252 18 H 3.495502 3.838201 4.681834 4.350158 5.290941 19 O 2.411690 3.325313 2.779321 1.969006 3.227648 20 O 2.841700 3.698721 2.464061 1.175731 2.948178 21 O 1.417859 2.045620 2.426477 3.113884 2.471463 22 O 2.288295 2.454234 2.852401 3.932765 2.651508 23 H 2.844185 3.247443 3.057733 4.043984 2.504432 11 12 13 14 15 11 C 0.000000 12 H 1.094459 0.000000 13 H 1.088860 1.764526 0.000000 14 H 1.090016 1.759983 1.764810 0.000000 15 C 4.965048 5.403615 5.836774 4.858670 0.000000 16 H 5.385213 5.785404 6.198448 5.478264 1.086366 17 H 5.140968 5.386911 6.122094 4.981817 1.088928 18 H 5.702377 6.243460 6.520088 5.457109 1.089043 19 O 3.990004 4.790105 4.512491 4.041190 2.334643 20 O 3.375136 4.361110 3.615408 3.428158 3.588591 21 O 3.674805 3.787868 4.502639 4.136477 2.680285 22 O 3.742155 3.459050 4.534920 4.386992 3.987478 23 H 4.041587 3.814059 4.651879 4.843322 4.536993 16 17 18 19 20 16 H 0.000000 17 H 1.763655 0.000000 18 H 1.772786 1.771564 0.000000 19 O 2.511776 3.289579 2.654256 0.000000 20 O 3.862819 4.425419 3.876872 1.386884 0.000000 21 O 2.456538 2.811081 3.744974 2.952493 3.693560 22 O 3.782071 3.860473 5.073160 4.269500 4.769565 23 H 4.161728 4.574541 5.599646 4.481119 4.895038 21 22 23 21 O 0.000000 22 O 1.426093 0.000000 23 H 1.869836 0.962009 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 6 0 -1.693845 0.510992 1.275396 2 1 0 -1.491567 0.098542 2.263440 3 1 0 -1.343843 1.538920 1.243527 4 1 0 -2.770751 0.517765 1.113523 5 6 0 -1.036568 -0.360575 0.211744 6 6 0 0.519584 -0.245467 0.313216 7 1 0 0.774956 -0.300867 1.378148 8 6 0 1.054956 1.034455 -0.283807 9 1 0 -0.048425 1.458200 -0.934894 10 1 0 1.716379 0.851500 -1.126745 11 6 0 1.514232 2.120981 0.645403 12 1 0 2.419681 1.804795 1.172687 13 1 0 1.746585 3.035942 0.102747 14 1 0 0.763301 2.354510 1.400189 15 6 0 -1.516176 -1.798725 0.322553 16 1 0 -1.184955 -2.389002 -0.527186 17 1 0 -1.122252 -2.253556 1.230142 18 1 0 -2.604286 -1.813031 0.365298 19 8 0 -1.408809 0.044983 -1.105652 20 8 0 -1.176550 1.403370 -1.261499 21 8 0 1.051319 -1.391574 -0.330226 22 8 0 2.441125 -1.443932 -0.014887 23 1 0 2.835401 -1.376464 -0.889790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5009005 1.1916197 0.8779320 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.6422051195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6262279951 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts20.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 = 0.7582 S= 0.5041 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) = -537.136507187 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.10600017D+03 **** Warning!!: The largest beta MO coefficient is 0.10553365D+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= 9.48D+01 3.11D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.15D+01 4.31D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.80D-01 1.70D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.59D-02 1.16D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.09D-04 1.67D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.57D-06 1.38D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.29D-08 1.44D-05. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.90D-10 1.22D-06. 9 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 4.00D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.10D-14 9.94D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.55D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 553 with 72 vectors. Isotropic polarizability for W= 0.000000 100.09 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 -- -19.32247 -19.32037 -19.31825 -19.30591 -10.36503 Alpha occ. eigenvalues -- -10.35733 -10.31493 -10.29425 -10.28407 -10.28088 Alpha occ. eigenvalues -- -1.25105 -1.24395 -1.03737 -0.99487 -0.91209 Alpha occ. eigenvalues -- -0.86883 -0.80036 -0.79157 -0.71266 -0.68896 Alpha occ. eigenvalues -- -0.64516 -0.60114 -0.59552 -0.58047 -0.55748 Alpha occ. eigenvalues -- -0.54577 -0.52925 -0.51650 -0.51281 -0.49217 Alpha occ. eigenvalues -- -0.48157 -0.47610 -0.47301 -0.46447 -0.44774 Alpha occ. eigenvalues -- -0.42831 -0.41804 -0.40548 -0.36463 -0.34816 Alpha occ. eigenvalues -- -0.30218 Alpha virt. eigenvalues -- 0.02676 0.03280 0.03608 0.04162 0.04846 Alpha virt. eigenvalues -- 0.05323 0.05538 0.06077 0.06371 0.07395 Alpha virt. eigenvalues -- 0.07633 0.08280 0.08448 0.09237 0.10395 Alpha virt. eigenvalues -- 0.10917 0.10984 0.11622 0.12010 0.12340 Alpha virt. eigenvalues -- 0.12514 0.13113 0.13300 0.13667 0.14359 Alpha virt. eigenvalues -- 0.14518 0.14525 0.14987 0.15352 0.15949 Alpha virt. eigenvalues -- 0.16507 0.17064 0.17166 0.17495 0.17789 Alpha virt. eigenvalues -- 0.18437 0.19092 0.20220 0.20380 0.21221 Alpha virt. eigenvalues -- 0.21549 0.22032 0.22124 0.22905 0.23439 Alpha virt. eigenvalues -- 0.23868 0.24593 0.25129 0.25217 0.26137 Alpha virt. eigenvalues -- 0.26434 0.26593 0.26903 0.27300 0.27383 Alpha virt. eigenvalues -- 0.28009 0.28141 0.28677 0.29111 0.29552 Alpha virt. eigenvalues -- 0.30846 0.31487 0.31796 0.32146 0.32745 Alpha virt. eigenvalues -- 0.33122 0.33381 0.33565 0.33911 0.34728 Alpha virt. eigenvalues -- 0.35138 0.35857 0.36403 0.36673 0.36845 Alpha virt. eigenvalues -- 0.37179 0.37685 0.38173 0.38357 0.39183 Alpha virt. eigenvalues -- 0.39411 0.40290 0.40513 0.40642 0.41235 Alpha virt. eigenvalues -- 0.41430 0.41879 0.41964 0.42381 0.43337 Alpha virt. eigenvalues -- 0.43539 0.44072 0.44376 0.44951 0.45767 Alpha virt. eigenvalues -- 0.46026 0.46328 0.46695 0.46914 0.47382 Alpha virt. eigenvalues -- 0.47697 0.48184 0.48371 0.49059 0.49600 Alpha virt. eigenvalues -- 0.50508 0.50577 0.51021 0.52255 0.52299 Alpha virt. eigenvalues -- 0.52450 0.53067 0.54000 0.54168 0.54709 Alpha virt. eigenvalues -- 0.54912 0.55173 0.56076 0.56708 0.57348 Alpha virt. eigenvalues -- 0.57632 0.57695 0.58288 0.59157 0.59616 Alpha virt. eigenvalues -- 0.60329 0.60430 0.60810 0.61544 0.62327 Alpha virt. eigenvalues -- 0.63040 0.63237 0.63638 0.64386 0.64761 Alpha virt. eigenvalues -- 0.65231 0.66271 0.66785 0.67208 0.67840 Alpha virt. eigenvalues -- 0.68881 0.69337 0.69579 0.70716 0.71780 Alpha virt. eigenvalues -- 0.72271 0.72676 0.73564 0.73833 0.74874 Alpha virt. eigenvalues -- 0.75886 0.76650 0.77099 0.77286 0.77894 Alpha virt. eigenvalues -- 0.78101 0.78681 0.79797 0.80032 0.81226 Alpha virt. eigenvalues -- 0.81534 0.82353 0.82953 0.83490 0.84107 Alpha virt. eigenvalues -- 0.84600 0.84923 0.85784 0.85992 0.86717 Alpha virt. eigenvalues -- 0.87097 0.88059 0.88393 0.88818 0.89899 Alpha virt. eigenvalues -- 0.90576 0.91084 0.91399 0.91667 0.92340 Alpha virt. eigenvalues -- 0.93105 0.93289 0.93981 0.94591 0.94995 Alpha virt. eigenvalues -- 0.95952 0.96085 0.96302 0.97401 0.97910 Alpha virt. eigenvalues -- 0.98267 0.98562 0.98834 0.99151 1.00610 Alpha virt. eigenvalues -- 1.01251 1.01445 1.02629 1.02932 1.03421 Alpha virt. eigenvalues -- 1.04012 1.04540 1.05547 1.06277 1.06724 Alpha virt. eigenvalues -- 1.07029 1.07422 1.08903 1.09003 1.09480 Alpha virt. eigenvalues -- 1.09817 1.10358 1.11284 1.12277 1.13229 Alpha virt. eigenvalues -- 1.13328 1.13627 1.14621 1.15090 1.15279 Alpha virt. eigenvalues -- 1.16146 1.16460 1.16893 1.17563 1.18040 Alpha virt. eigenvalues -- 1.19367 1.20556 1.21123 1.21245 1.22178 Alpha virt. eigenvalues -- 1.22406 1.23195 1.24138 1.25466 1.26040 Alpha virt. eigenvalues -- 1.26408 1.26871 1.27576 1.27920 1.28624 Alpha virt. eigenvalues -- 1.29839 1.30719 1.31439 1.31789 1.32726 Alpha virt. eigenvalues -- 1.33390 1.34264 1.35145 1.35859 1.36494 Alpha virt. eigenvalues -- 1.37288 1.37984 1.38692 1.38970 1.40143 Alpha virt. eigenvalues -- 1.41006 1.41525 1.42017 1.42814 1.43362 Alpha virt. eigenvalues -- 1.43801 1.44507 1.45050 1.46160 1.46784 Alpha virt. eigenvalues -- 1.47785 1.48368 1.48493 1.49618 1.50036 Alpha virt. eigenvalues -- 1.50943 1.51828 1.51899 1.52597 1.53366 Alpha virt. eigenvalues -- 1.54110 1.55043 1.55618 1.56019 1.56905 Alpha virt. eigenvalues -- 1.57345 1.58092 1.58513 1.58686 1.59568 Alpha virt. eigenvalues -- 1.61065 1.61709 1.62169 1.62406 1.62771 Alpha virt. eigenvalues -- 1.63698 1.64360 1.64843 1.65465 1.65692 Alpha virt. eigenvalues -- 1.66416 1.66880 1.67479 1.68512 1.68723 Alpha virt. eigenvalues -- 1.70903 1.71148 1.72003 1.72278 1.72906 Alpha virt. eigenvalues -- 1.73561 1.73842 1.74738 1.75257 1.76032 Alpha virt. eigenvalues -- 1.76757 1.77395 1.77911 1.78849 1.79080 Alpha virt. eigenvalues -- 1.79644 1.81291 1.81683 1.82385 1.83015 Alpha virt. eigenvalues -- 1.83331 1.84365 1.84872 1.86270 1.87374 Alpha virt. eigenvalues -- 1.87844 1.88468 1.89162 1.90280 1.91620 Alpha virt. eigenvalues -- 1.92255 1.93553 1.93867 1.95148 1.95996 Alpha virt. eigenvalues -- 1.96221 1.97121 1.99411 1.99918 2.00805 Alpha virt. eigenvalues -- 2.00876 2.01481 2.02256 2.03915 2.03988 Alpha virt. eigenvalues -- 2.05578 2.06339 2.07632 2.09196 2.09705 Alpha virt. eigenvalues -- 2.10708 2.11537 2.12029 2.12777 2.13554 Alpha virt. eigenvalues -- 2.13864 2.15100 2.15654 2.16607 2.17208 Alpha virt. eigenvalues -- 2.17918 2.18503 2.19243 2.20092 2.22644 Alpha virt. eigenvalues -- 2.23857 2.24556 2.25428 2.25748 2.26769 Alpha virt. eigenvalues -- 2.28346 2.29502 2.29698 2.30230 2.33017 Alpha virt. eigenvalues -- 2.33769 2.34440 2.35523 2.35915 2.37629 Alpha virt. eigenvalues -- 2.38032 2.39013 2.41066 2.42313 2.43157 Alpha virt. eigenvalues -- 2.43477 2.44200 2.45297 2.46103 2.47695 Alpha virt. eigenvalues -- 2.48624 2.50157 2.51916 2.53106 2.55254 Alpha virt. eigenvalues -- 2.55797 2.58999 2.60389 2.61982 2.62404 Alpha virt. eigenvalues -- 2.63981 2.65444 2.66497 2.67151 2.70479 Alpha virt. eigenvalues -- 2.71508 2.73237 2.74871 2.75663 2.76282 Alpha virt. eigenvalues -- 2.78304 2.79372 2.80251 2.81993 2.83162 Alpha virt. eigenvalues -- 2.85873 2.87222 2.88502 2.90012 2.92302 Alpha virt. eigenvalues -- 2.93381 2.95787 2.97810 2.99429 3.00440 Alpha virt. eigenvalues -- 3.02043 3.03680 3.04343 3.08247 3.10373 Alpha virt. eigenvalues -- 3.11235 3.11629 3.14556 3.16894 3.18459 Alpha virt. eigenvalues -- 3.19829 3.22748 3.24846 3.25032 3.27493 Alpha virt. eigenvalues -- 3.27589 3.29149 3.29336 3.31455 3.33729 Alpha virt. eigenvalues -- 3.34724 3.36640 3.37189 3.37789 3.40523 Alpha virt. eigenvalues -- 3.41815 3.42446 3.45008 3.45328 3.46062 Alpha virt. eigenvalues -- 3.46734 3.48718 3.50025 3.50162 3.50710 Alpha virt. eigenvalues -- 3.52391 3.53001 3.53787 3.54927 3.57022 Alpha virt. eigenvalues -- 3.57674 3.59316 3.59437 3.60372 3.60995 Alpha virt. eigenvalues -- 3.61107 3.63037 3.63853 3.64545 3.66507 Alpha virt. eigenvalues -- 3.68127 3.68847 3.69983 3.70665 3.71529 Alpha virt. eigenvalues -- 3.72764 3.72965 3.74162 3.76826 3.76992 Alpha virt. eigenvalues -- 3.78157 3.78617 3.79231 3.80446 3.81526 Alpha virt. eigenvalues -- 3.82499 3.83542 3.85185 3.85623 3.86514 Alpha virt. eigenvalues -- 3.87635 3.89449 3.91517 3.92099 3.92944 Alpha virt. eigenvalues -- 3.93992 3.96273 3.96742 3.96897 3.98244 Alpha virt. eigenvalues -- 3.98757 4.00077 4.01071 4.02387 4.03897 Alpha virt. eigenvalues -- 4.06206 4.06587 4.08200 4.08382 4.08942 Alpha virt. eigenvalues -- 4.09879 4.13099 4.13500 4.14976 4.15440 Alpha virt. eigenvalues -- 4.16182 4.16850 4.17482 4.19723 4.20261 Alpha virt. eigenvalues -- 4.21776 4.22659 4.23772 4.24033 4.25302 Alpha virt. eigenvalues -- 4.25798 4.28041 4.28914 4.30390 4.30976 Alpha virt. eigenvalues -- 4.32335 4.35410 4.36403 4.37390 4.38065 Alpha virt. eigenvalues -- 4.39930 4.41532 4.42432 4.43971 4.45662 Alpha virt. eigenvalues -- 4.47274 4.49097 4.50326 4.51254 4.52558 Alpha virt. eigenvalues -- 4.54473 4.55741 4.56197 4.57847 4.58370 Alpha virt. eigenvalues -- 4.59167 4.62077 4.62247 4.62663 4.64106 Alpha virt. eigenvalues -- 4.65988 4.66313 4.67657 4.69337 4.71083 Alpha virt. eigenvalues -- 4.72331 4.73255 4.74910 4.75746 4.77049 Alpha virt. eigenvalues -- 4.77941 4.80490 4.80643 4.82955 4.85767 Alpha virt. eigenvalues -- 4.86763 4.89921 4.90290 4.91987 4.93294 Alpha virt. eigenvalues -- 4.93687 4.96467 4.98846 4.99147 5.00129 Alpha virt. eigenvalues -- 5.01721 5.01915 5.05227 5.05396 5.06756 Alpha virt. eigenvalues -- 5.07522 5.08302 5.09352 5.10698 5.12462 Alpha virt. eigenvalues -- 5.13831 5.14736 5.16725 5.17101 5.18884 Alpha virt. eigenvalues -- 5.19628 5.20403 5.21205 5.22228 5.24772 Alpha virt. eigenvalues -- 5.26268 5.27367 5.29648 5.30528 5.31759 Alpha virt. eigenvalues -- 5.33285 5.34785 5.36616 5.37727 5.39119 Alpha virt. eigenvalues -- 5.41403 5.42355 5.45271 5.46849 5.49326 Alpha virt. eigenvalues -- 5.51444 5.53532 5.53674 5.55150 5.56092 Alpha virt. eigenvalues -- 5.60191 5.61535 5.64214 5.66166 5.68152 Alpha virt. eigenvalues -- 5.69797 5.71765 5.76806 5.79716 5.84763 Alpha virt. eigenvalues -- 5.85578 5.86563 5.88486 5.89249 5.92816 Alpha virt. eigenvalues -- 5.94788 5.97309 6.00468 6.01466 6.04313 Alpha virt. eigenvalues -- 6.07758 6.10913 6.12171 6.15111 6.17509 Alpha virt. eigenvalues -- 6.21661 6.28546 6.31476 6.34680 6.38088 Alpha virt. eigenvalues -- 6.40563 6.43829 6.47355 6.50991 6.54016 Alpha virt. eigenvalues -- 6.56164 6.57903 6.58526 6.60143 6.62937 Alpha virt. eigenvalues -- 6.63967 6.66716 6.69836 6.71166 6.72965 Alpha virt. eigenvalues -- 6.74858 6.77003 6.78572 6.79530 6.84346 Alpha virt. eigenvalues -- 6.87744 6.91153 6.92978 6.94483 6.97037 Alpha virt. eigenvalues -- 7.02149 7.03688 7.08315 7.08897 7.12055 Alpha virt. eigenvalues -- 7.13951 7.14970 7.16491 7.19827 7.21234 Alpha virt. eigenvalues -- 7.23484 7.27584 7.33207 7.41282 7.43752 Alpha virt. eigenvalues -- 7.48735 7.53506 7.59185 7.61871 7.65141 Alpha virt. eigenvalues -- 7.77923 7.88096 7.92908 8.04037 8.12051 Alpha virt. eigenvalues -- 8.22556 8.39471 8.51568 14.55591 15.43523 Alpha virt. eigenvalues -- 15.79491 16.04817 17.35908 17.85260 18.27339 Alpha virt. eigenvalues -- 18.65424 19.14730 19.70862 Beta occ. eigenvalues -- -19.32230 -19.32035 -19.31624 -19.29530 -10.36459 Beta occ. eigenvalues -- -10.35744 -10.30746 -10.29444 -10.28406 -10.28088 Beta occ. eigenvalues -- -1.24853 -1.23312 -1.03535 -0.97926 -0.90136 Beta occ. eigenvalues -- -0.86157 -0.79970 -0.78906 -0.69964 -0.67930 Beta occ. eigenvalues -- -0.64432 -0.59613 -0.58398 -0.57563 -0.55312 Beta occ. eigenvalues -- -0.53905 -0.51796 -0.51151 -0.49958 -0.48939 Beta occ. eigenvalues -- -0.48057 -0.47175 -0.46777 -0.45977 -0.44063 Beta occ. eigenvalues -- -0.41951 -0.41028 -0.39248 -0.36089 -0.33157 Beta virt. eigenvalues -- -0.04192 0.02766 0.03331 0.03663 0.04319 Beta virt. eigenvalues -- 0.04892 0.05389 0.05628 0.06136 0.06550 Beta virt. eigenvalues -- 0.07466 0.07664 0.08390 0.08517 0.09307 Beta virt. eigenvalues -- 0.10488 0.10988 0.11058 0.11686 0.12085 Beta virt. eigenvalues -- 0.12430 0.12585 0.13279 0.13397 0.13763 Beta virt. eigenvalues -- 0.14432 0.14625 0.14641 0.15097 0.15559 Beta virt. eigenvalues -- 0.16087 0.16607 0.17127 0.17224 0.17577 Beta virt. eigenvalues -- 0.17916 0.18515 0.19286 0.20332 0.20500 Beta virt. eigenvalues -- 0.21295 0.21723 0.22202 0.22295 0.23065 Beta virt. eigenvalues -- 0.23653 0.23948 0.24701 0.25235 0.25328 Beta virt. eigenvalues -- 0.26351 0.26646 0.26780 0.27020 0.27426 Beta virt. eigenvalues -- 0.27554 0.28099 0.28396 0.28733 0.29293 Beta virt. eigenvalues -- 0.29671 0.30922 0.31566 0.31922 0.32305 Beta virt. eigenvalues -- 0.32864 0.33196 0.33532 0.33821 0.34000 Beta virt. eigenvalues -- 0.34790 0.35217 0.35954 0.36453 0.36882 Beta virt. eigenvalues -- 0.36952 0.37243 0.37781 0.38324 0.38601 Beta virt. eigenvalues -- 0.39324 0.39585 0.40413 0.40702 0.40900 Beta virt. eigenvalues -- 0.41509 0.41531 0.42008 0.42088 0.42580 Beta virt. eigenvalues -- 0.43510 0.43628 0.44230 0.44491 0.45060 Beta virt. eigenvalues -- 0.45893 0.46082 0.46461 0.46767 0.47061 Beta virt. eigenvalues -- 0.47455 0.47870 0.48282 0.48541 0.49127 Beta virt. eigenvalues -- 0.49763 0.50574 0.50718 0.51125 0.52363 Beta virt. eigenvalues -- 0.52368 0.52563 0.53151 0.54132 0.54281 Beta virt. eigenvalues -- 0.54817 0.55200 0.55266 0.56181 0.57140 Beta virt. eigenvalues -- 0.57471 0.57790 0.57802 0.58368 0.59204 Beta virt. eigenvalues -- 0.59784 0.60406 0.60621 0.60862 0.61608 Beta virt. eigenvalues -- 0.62380 0.63107 0.63281 0.63740 0.64496 Beta virt. eigenvalues -- 0.64894 0.65378 0.66352 0.66823 0.67495 Beta virt. eigenvalues -- 0.67934 0.68938 0.69407 0.69694 0.70766 Beta virt. eigenvalues -- 0.71864 0.72301 0.72758 0.73626 0.73884 Beta virt. eigenvalues -- 0.74997 0.75955 0.76740 0.77171 0.77314 Beta virt. eigenvalues -- 0.77962 0.78201 0.78728 0.79877 0.80109 Beta virt. eigenvalues -- 0.81302 0.81637 0.82459 0.83033 0.83564 Beta virt. eigenvalues -- 0.84153 0.84672 0.84955 0.85858 0.86074 Beta virt. eigenvalues -- 0.86806 0.87168 0.88123 0.88472 0.88863 Beta virt. eigenvalues -- 0.89970 0.90688 0.91121 0.91505 0.91818 Beta virt. eigenvalues -- 0.92426 0.93151 0.93414 0.94096 0.94708 Beta virt. eigenvalues -- 0.95071 0.95998 0.96184 0.96380 0.97459 Beta virt. eigenvalues -- 0.97996 0.98408 0.98592 0.98890 0.99289 Beta virt. eigenvalues -- 1.00888 1.01358 1.01524 1.02698 1.03095 Beta virt. eigenvalues -- 1.03525 1.04115 1.04627 1.05638 1.06416 Beta virt. eigenvalues -- 1.06808 1.07106 1.07496 1.08964 1.09123 Beta virt. eigenvalues -- 1.09603 1.09955 1.10510 1.11331 1.12327 Beta virt. eigenvalues -- 1.13253 1.13396 1.13701 1.14731 1.15160 Beta virt. eigenvalues -- 1.15360 1.16181 1.16629 1.17010 1.17607 Beta virt. eigenvalues -- 1.18096 1.19443 1.20613 1.21171 1.21291 Beta virt. eigenvalues -- 1.22233 1.22498 1.23221 1.24197 1.25533 Beta virt. eigenvalues -- 1.26179 1.26465 1.26990 1.27733 1.27991 Beta virt. eigenvalues -- 1.28655 1.29862 1.30829 1.31482 1.31839 Beta virt. eigenvalues -- 1.32779 1.33431 1.34303 1.35205 1.35890 Beta virt. eigenvalues -- 1.36569 1.37412 1.38075 1.38730 1.39037 Beta virt. eigenvalues -- 1.40214 1.41077 1.41621 1.42049 1.42904 Beta virt. eigenvalues -- 1.43446 1.43876 1.44646 1.45149 1.46239 Beta virt. eigenvalues -- 1.46820 1.47895 1.48410 1.48561 1.49729 Beta virt. eigenvalues -- 1.50221 1.51014 1.51914 1.52117 1.52652 Beta virt. eigenvalues -- 1.53457 1.54244 1.55068 1.55725 1.56184 Beta virt. eigenvalues -- 1.57024 1.57494 1.58204 1.58584 1.58842 Beta virt. eigenvalues -- 1.59689 1.61183 1.61897 1.62326 1.62479 Beta virt. eigenvalues -- 1.62833 1.63870 1.64597 1.64961 1.65581 Beta virt. eigenvalues -- 1.65779 1.66522 1.66991 1.67658 1.68659 Beta virt. eigenvalues -- 1.68776 1.71002 1.71290 1.72077 1.72416 Beta virt. eigenvalues -- 1.73070 1.73660 1.73949 1.74809 1.75405 Beta virt. eigenvalues -- 1.76167 1.76852 1.77491 1.78176 1.79035 Beta virt. eigenvalues -- 1.79196 1.79775 1.81424 1.81928 1.82512 Beta virt. eigenvalues -- 1.83196 1.83467 1.84454 1.84937 1.86399 Beta virt. eigenvalues -- 1.87556 1.87975 1.88573 1.89324 1.90501 Beta virt. eigenvalues -- 1.91775 1.92431 1.93688 1.93942 1.95252 Beta virt. eigenvalues -- 1.96074 1.96322 1.97293 1.99568 2.00055 Beta virt. eigenvalues -- 2.00937 2.01268 2.01557 2.02429 2.04028 Beta virt. eigenvalues -- 2.04157 2.05677 2.06508 2.07874 2.09389 Beta virt. eigenvalues -- 2.09808 2.10841 2.11634 2.12135 2.12888 Beta virt. eigenvalues -- 2.13722 2.13927 2.15194 2.15920 2.16765 Beta virt. eigenvalues -- 2.17304 2.18019 2.18771 2.19678 2.20168 Beta virt. eigenvalues -- 2.22821 2.24043 2.24780 2.25673 2.25902 Beta virt. eigenvalues -- 2.27047 2.28521 2.29704 2.29991 2.30464 Beta virt. eigenvalues -- 2.33184 2.33912 2.34587 2.35715 2.36046 Beta virt. eigenvalues -- 2.37822 2.38185 2.39214 2.41314 2.42656 Beta virt. eigenvalues -- 2.43336 2.43641 2.44409 2.45525 2.46293 Beta virt. eigenvalues -- 2.48090 2.48822 2.50308 2.52097 2.53192 Beta virt. eigenvalues -- 2.55429 2.56013 2.59226 2.60526 2.62387 Beta virt. eigenvalues -- 2.62601 2.64495 2.65783 2.66905 2.67395 Beta virt. eigenvalues -- 2.70751 2.71602 2.73389 2.75073 2.75793 Beta virt. eigenvalues -- 2.76507 2.78485 2.79556 2.80454 2.82195 Beta virt. eigenvalues -- 2.83346 2.86123 2.87503 2.88714 2.90314 Beta virt. eigenvalues -- 2.92523 2.93849 2.95981 2.98176 2.99598 Beta virt. eigenvalues -- 3.00739 3.02498 3.04064 3.04625 3.08614 Beta virt. eigenvalues -- 3.10617 3.11469 3.11889 3.14702 3.16986 Beta virt. eigenvalues -- 3.18667 3.20102 3.22868 3.25213 3.25395 Beta virt. eigenvalues -- 3.27667 3.27735 3.29364 3.29574 3.31591 Beta virt. eigenvalues -- 3.33900 3.35119 3.36907 3.37379 3.37900 Beta virt. eigenvalues -- 3.41031 3.42083 3.42766 3.45261 3.45544 Beta virt. eigenvalues -- 3.46565 3.47009 3.48947 3.50178 3.50334 Beta virt. eigenvalues -- 3.50850 3.52707 3.53225 3.53930 3.55080 Beta virt. eigenvalues -- 3.57211 3.57911 3.59454 3.59676 3.60572 Beta virt. eigenvalues -- 3.61338 3.61516 3.63608 3.64008 3.64790 Beta virt. eigenvalues -- 3.66820 3.68427 3.69082 3.70138 3.70837 Beta virt. eigenvalues -- 3.71763 3.73030 3.73103 3.74412 3.76939 Beta virt. eigenvalues -- 3.77559 3.78463 3.78825 3.79446 3.80743 Beta virt. eigenvalues -- 3.81734 3.82765 3.83769 3.85766 3.85943 Beta virt. eigenvalues -- 3.87020 3.87824 3.89795 3.91699 3.92238 Beta virt. eigenvalues -- 3.93180 3.94324 3.96477 3.96947 3.97042 Beta virt. eigenvalues -- 3.98452 3.98856 4.00272 4.01243 4.02625 Beta virt. eigenvalues -- 4.04048 4.06406 4.06800 4.08396 4.08612 Beta virt. eigenvalues -- 4.09045 4.10211 4.13412 4.13649 4.15171 Beta virt. eigenvalues -- 4.15966 4.16478 4.17005 4.17814 4.19973 Beta virt. eigenvalues -- 4.20478 4.22075 4.22919 4.23957 4.24367 Beta virt. eigenvalues -- 4.25445 4.26106 4.28279 4.29173 4.30606 Beta virt. eigenvalues -- 4.31251 4.32554 4.35630 4.36719 4.37943 Beta virt. eigenvalues -- 4.38632 4.40148 4.41711 4.42861 4.44096 Beta virt. eigenvalues -- 4.45916 4.47517 4.49285 4.50548 4.51384 Beta virt. eigenvalues -- 4.52777 4.54818 4.56007 4.56401 4.57981 Beta virt. eigenvalues -- 4.58632 4.59366 4.62252 4.62558 4.62800 Beta virt. eigenvalues -- 4.64281 4.66200 4.66417 4.67891 4.69695 Beta virt. eigenvalues -- 4.71275 4.72478 4.73331 4.75131 4.76144 Beta virt. eigenvalues -- 4.77161 4.77974 4.80701 4.80916 4.83093 Beta virt. eigenvalues -- 4.86012 4.86910 4.90063 4.90499 4.92273 Beta virt. eigenvalues -- 4.93589 4.93967 4.96728 4.99018 4.99550 Beta virt. eigenvalues -- 5.00445 5.01945 5.02128 5.05352 5.05538 Beta virt. eigenvalues -- 5.06910 5.07755 5.08551 5.09526 5.11012 Beta virt. eigenvalues -- 5.12584 5.14051 5.14923 5.16901 5.17320 Beta virt. eigenvalues -- 5.19150 5.19745 5.20563 5.21316 5.22404 Beta virt. eigenvalues -- 5.25154 5.26626 5.27491 5.29786 5.30778 Beta virt. eigenvalues -- 5.31929 5.33441 5.34915 5.36836 5.38000 Beta virt. eigenvalues -- 5.39262 5.41547 5.42553 5.45468 5.46944 Beta virt. eigenvalues -- 5.49570 5.51847 5.53649 5.53878 5.55368 Beta virt. eigenvalues -- 5.56392 5.60318 5.61758 5.64535 5.66573 Beta virt. eigenvalues -- 5.68490 5.70031 5.72085 5.77195 5.80388 Beta virt. eigenvalues -- 5.85124 5.85787 5.87127 5.88662 5.89797 Beta virt. eigenvalues -- 5.92934 5.94939 5.97405 6.00808 6.01640 Beta virt. eigenvalues -- 6.04503 6.07867 6.11066 6.12362 6.15370 Beta virt. eigenvalues -- 6.17664 6.21844 6.29154 6.31577 6.35013 Beta virt. eigenvalues -- 6.38518 6.41306 6.43962 6.48032 6.51431 Beta virt. eigenvalues -- 6.54327 6.56407 6.58064 6.58965 6.60227 Beta virt. eigenvalues -- 6.63410 6.64319 6.67480 6.70172 6.71485 Beta virt. eigenvalues -- 6.73193 6.76085 6.77431 6.78778 6.79934 Beta virt. eigenvalues -- 6.84752 6.87826 6.91293 6.93346 6.95613 Beta virt. eigenvalues -- 6.97652 7.02212 7.03938 7.08880 7.10405 Beta virt. eigenvalues -- 7.12496 7.14068 7.16399 7.17089 7.20382 Beta virt. eigenvalues -- 7.22194 7.24390 7.29041 7.33772 7.41427 Beta virt. eigenvalues -- 7.45188 7.49792 7.53602 7.60565 7.62228 Beta virt. eigenvalues -- 7.66861 7.78014 7.88573 7.93557 8.06225 Beta virt. eigenvalues -- 8.13578 8.22588 8.39507 8.52082 14.56896 Beta virt. eigenvalues -- 15.43586 15.79526 16.05108 17.36378 17.85333 Beta virt. eigenvalues -- 18.27359 18.65669 19.15131 19.70881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.934376 0.394328 0.378233 0.495534 -0.808493 0.064973 2 H 0.394328 0.396305 -0.023728 0.010406 0.045523 -0.020630 3 H 0.378233 -0.023728 0.471545 -0.031599 -0.130414 -0.073375 4 H 0.495534 0.010406 -0.031599 0.451198 -0.119626 0.051770 5 C -0.808493 0.045523 -0.130414 -0.119626 7.532517 -1.093959 6 C 0.064973 -0.020630 -0.073375 0.051770 -1.093959 7.547134 7 H 0.031950 -0.005893 -0.006772 -0.001536 0.075771 0.067997 8 C -0.087501 -0.000780 0.029945 -0.012096 0.059894 -0.223287 9 H -0.012927 -0.001948 -0.010692 0.000236 0.028380 0.002992 10 H 0.013944 0.002133 0.009272 0.000595 -0.064757 -0.338815 11 C -0.021503 0.000196 -0.024912 0.000426 -0.033823 0.092381 12 H 0.001182 0.000314 -0.000633 0.000070 -0.011723 0.001165 13 H -0.005433 -0.000955 -0.007739 0.000184 -0.005350 0.040911 14 H -0.002306 -0.000394 0.002268 0.000722 0.023729 -0.048309 15 C -0.143847 -0.023351 0.030901 -0.039581 -0.703771 -0.097613 16 H 0.000640 0.002256 0.001885 -0.006312 -0.049988 -0.067145 17 H -0.020270 -0.007519 -0.003762 0.004542 -0.032110 -0.016411 18 H -0.006602 -0.006563 0.006320 -0.013047 -0.102218 -0.014493 19 O 0.144928 -0.012636 0.010515 -0.014772 -0.740660 0.188623 20 O -0.048268 0.000421 -0.004613 0.000792 -0.028741 0.089560 21 O 0.002475 -0.000028 0.005857 -0.001879 0.097887 -0.429600 22 O 0.009916 0.000795 0.001201 0.000456 -0.002924 -0.113098 23 H 0.000273 0.000115 0.000083 -0.000011 -0.007055 -0.017113 7 8 9 10 11 12 1 C 0.031950 -0.087501 -0.012927 0.013944 -0.021503 0.001182 2 H -0.005893 -0.000780 -0.001948 0.002133 0.000196 0.000314 3 H -0.006772 0.029945 -0.010692 0.009272 -0.024912 -0.000633 4 H -0.001536 -0.012096 0.000236 0.000595 0.000426 0.000070 5 C 0.075771 0.059894 0.028380 -0.064757 -0.033823 -0.011723 6 C 0.067997 -0.223287 0.002992 -0.338815 0.092381 0.001165 7 H 0.571460 -0.119729 -0.000071 -0.002834 0.036387 -0.014969 8 C -0.119729 6.728448 0.190018 0.304972 -0.194028 0.020362 9 H -0.000071 0.190018 0.409608 -0.048773 -0.020722 0.006324 10 H -0.002834 0.304972 -0.048773 0.940068 -0.178295 -0.008398 11 C 0.036387 -0.194028 -0.020722 -0.178295 6.078942 0.411555 12 H -0.014969 0.020362 0.006324 -0.008398 0.411555 0.366588 13 H 0.004091 -0.058111 -0.011821 -0.073779 0.519475 0.017366 14 H 0.000820 0.013896 -0.008184 0.023267 0.276080 -0.020177 15 C -0.015525 -0.024549 0.006372 -0.000033 0.000415 0.001499 16 H 0.001689 -0.005109 0.001120 -0.004131 0.001262 0.000007 17 H -0.006582 0.006901 0.001142 -0.001512 -0.001437 0.000151 18 H 0.001201 0.003987 -0.000780 0.000790 0.001870 0.000058 19 O 0.008916 0.080321 0.016761 0.025611 0.013690 -0.000125 20 O -0.013583 -0.241795 0.019594 -0.021393 0.008244 0.002177 21 O -0.037683 0.064797 0.009142 0.045417 -0.016762 -0.000410 22 O -0.022431 -0.056414 -0.000645 0.003938 -0.001031 0.008252 23 H -0.000185 0.032247 -0.000222 0.007775 0.001934 0.001870 13 14 15 16 17 18 1 C -0.005433 -0.002306 -0.143847 0.000640 -0.020270 -0.006602 2 H -0.000955 -0.000394 -0.023351 0.002256 -0.007519 -0.006563 3 H -0.007739 0.002268 0.030901 0.001885 -0.003762 0.006320 4 H 0.000184 0.000722 -0.039581 -0.006312 0.004542 -0.013047 5 C -0.005350 0.023729 -0.703771 -0.049988 -0.032110 -0.102218 6 C 0.040911 -0.048309 -0.097613 -0.067145 -0.016411 -0.014493 7 H 0.004091 0.000820 -0.015525 0.001689 -0.006582 0.001201 8 C -0.058111 0.013896 -0.024549 -0.005109 0.006901 0.003987 9 H -0.011821 -0.008184 0.006372 0.001120 0.001142 -0.000780 10 H -0.073779 0.023267 -0.000033 -0.004131 -0.001512 0.000790 11 C 0.519475 0.276080 0.000415 0.001262 -0.001437 0.001870 12 H 0.017366 -0.020177 0.001499 0.000007 0.000151 0.000058 13 H 0.439411 -0.039139 0.000420 0.000171 0.000191 -0.000084 14 H -0.039139 0.408852 -0.001400 0.000169 -0.000655 0.000356 15 C 0.000420 -0.001400 7.077198 0.451059 0.372388 0.446611 16 H 0.000171 0.000169 0.451059 0.414949 -0.018432 -0.003951 17 H 0.000191 -0.000655 0.372388 -0.018432 0.423618 -0.012447 18 H -0.000084 0.000356 0.446611 -0.003951 -0.012447 0.443565 19 O 0.002574 -0.000859 0.027112 0.019341 0.006208 0.007748 20 O -0.004373 0.003821 0.002135 -0.002461 -0.000332 -0.002148 21 O -0.005851 0.005465 0.042114 -0.001005 0.030941 0.006180 22 O 0.001495 -0.000557 -0.018081 0.001976 -0.011522 -0.000600 23 H 0.000508 -0.000677 0.001065 0.000094 -0.000318 0.000238 19 20 21 22 23 1 C 0.144928 -0.048268 0.002475 0.009916 0.000273 2 H -0.012636 0.000421 -0.000028 0.000795 0.000115 3 H 0.010515 -0.004613 0.005857 0.001201 0.000083 4 H -0.014772 0.000792 -0.001879 0.000456 -0.000011 5 C -0.740660 -0.028741 0.097887 -0.002924 -0.007055 6 C 0.188623 0.089560 -0.429600 -0.113098 -0.017113 7 H 0.008916 -0.013583 -0.037683 -0.022431 -0.000185 8 C 0.080321 -0.241795 0.064797 -0.056414 0.032247 9 H 0.016761 0.019594 0.009142 -0.000645 -0.000222 10 H 0.025611 -0.021393 0.045417 0.003938 0.007775 11 C 0.013690 0.008244 -0.016762 -0.001031 0.001934 12 H -0.000125 0.002177 -0.000410 0.008252 0.001870 13 H 0.002574 -0.004373 -0.005851 0.001495 0.000508 14 H -0.000859 0.003821 0.005465 -0.000557 -0.000677 15 C 0.027112 0.002135 0.042114 -0.018081 0.001065 16 H 0.019341 -0.002461 -0.001005 0.001976 0.000094 17 H 0.006208 -0.000332 0.030941 -0.011522 -0.000318 18 H 0.007748 -0.002148 0.006180 -0.000600 0.000238 19 O 9.184858 -0.323544 -0.023333 -0.001738 0.001944 20 O -0.323544 9.142250 0.015364 -0.000852 -0.000719 21 O -0.023333 0.015364 8.967741 -0.211246 0.031212 22 O -0.001738 -0.000852 -0.211246 8.565969 0.153117 23 H 0.001944 -0.000719 0.031212 0.153117 0.629027 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002382 -0.000635 -0.001307 0.000074 0.005691 0.010989 2 H -0.000635 0.003552 0.000985 -0.001594 0.004841 -0.004373 3 H -0.001307 0.000985 0.004575 0.000007 -0.002739 -0.000028 4 H 0.000074 -0.001594 0.000007 0.002462 -0.004477 0.002717 5 C 0.005691 0.004841 -0.002739 -0.004477 0.115557 -0.027375 6 C 0.010989 -0.004373 -0.000028 0.002717 -0.027375 0.015131 7 H -0.000154 -0.000826 -0.000345 0.000007 -0.004308 0.015879 8 C -0.010708 0.004394 0.013917 -0.003106 0.017990 -0.090807 9 H -0.002951 -0.001222 -0.004677 0.000124 0.007472 -0.007534 10 H 0.002220 0.000568 0.002230 -0.000176 -0.004603 0.000400 11 C 0.001401 -0.000374 -0.001485 0.000372 -0.003597 0.015749 12 H 0.000178 -0.000050 -0.000199 0.000025 -0.000144 0.001239 13 H -0.000197 -0.000076 -0.000383 0.000001 0.001241 -0.000939 14 H 0.000392 -0.000233 -0.002235 0.000245 -0.000213 0.001595 15 C -0.005274 -0.003432 -0.001737 0.002187 -0.045093 0.021908 16 H -0.000706 -0.000232 -0.000188 0.000207 -0.007898 0.003424 17 H 0.000325 0.000008 0.000085 -0.000293 0.004104 -0.003188 18 H 0.000465 -0.000015 0.000268 0.000231 -0.004532 0.002214 19 O -0.006705 -0.000621 0.002567 0.000412 -0.011875 -0.022566 20 O 0.007283 -0.000773 -0.005800 0.000901 -0.002282 0.040110 21 O -0.000652 -0.000132 -0.000055 0.000184 -0.008434 0.000457 22 O -0.000083 0.000015 -0.000027 0.000004 -0.002657 0.005217 23 H 0.000049 0.000026 0.000045 -0.000007 0.000253 -0.000972 7 8 9 10 11 12 1 C -0.000154 -0.010708 -0.002951 0.002220 0.001401 0.000178 2 H -0.000826 0.004394 -0.001222 0.000568 -0.000374 -0.000050 3 H -0.000345 0.013917 -0.004677 0.002230 -0.001485 -0.000199 4 H 0.000007 -0.003106 0.000124 -0.000176 0.000372 0.000025 5 C -0.004308 0.017990 0.007472 -0.004603 -0.003597 -0.000144 6 C 0.015879 -0.090807 -0.007534 0.000400 0.015749 0.001239 7 H 0.013087 -0.004677 0.002278 -0.001807 0.000908 0.000818 8 C -0.004677 0.812449 -0.035634 0.075221 -0.025130 -0.004122 9 H 0.002278 -0.035634 -0.092287 0.003813 0.005806 -0.000619 10 H -0.001807 0.075221 0.003813 -0.045434 -0.002145 0.001117 11 C 0.000908 -0.025130 0.005806 -0.002145 0.000387 0.008756 12 H 0.000818 -0.004122 -0.000619 0.001117 0.008756 0.006008 13 H 0.000281 -0.010987 0.001467 -0.000729 0.005154 0.000342 14 H -0.001000 -0.000626 0.004345 -0.002587 -0.000877 0.002591 15 C 0.001120 -0.018391 0.000844 -0.002788 0.000878 0.000088 16 H 0.000128 -0.002282 0.000419 -0.000383 0.000127 0.000024 17 H -0.000239 0.000507 -0.000109 -0.000048 0.000144 -0.000007 18 H 0.000244 -0.000340 -0.000508 0.000040 -0.000049 0.000001 19 O -0.001041 0.052136 -0.004974 0.006456 -0.001666 -0.000501 20 O 0.001665 -0.167820 -0.018129 -0.017430 0.008369 0.001665 21 O -0.000580 -0.001356 -0.001992 0.004739 -0.000672 -0.000282 22 O -0.001128 -0.002778 -0.000131 0.000362 0.000330 0.000014 23 H -0.000031 -0.000923 -0.000378 0.000523 0.000057 0.000016 13 14 15 16 17 18 1 C -0.000197 0.000392 -0.005274 -0.000706 0.000325 0.000465 2 H -0.000076 -0.000233 -0.003432 -0.000232 0.000008 -0.000015 3 H -0.000383 -0.002235 -0.001737 -0.000188 0.000085 0.000268 4 H 0.000001 0.000245 0.002187 0.000207 -0.000293 0.000231 5 C 0.001241 -0.000213 -0.045093 -0.007898 0.004104 -0.004532 6 C -0.000939 0.001595 0.021908 0.003424 -0.003188 0.002214 7 H 0.000281 -0.001000 0.001120 0.000128 -0.000239 0.000244 8 C -0.010987 -0.000626 -0.018391 -0.002282 0.000507 -0.000340 9 H 0.001467 0.004345 0.000844 0.000419 -0.000109 -0.000508 10 H -0.000729 -0.002587 -0.002788 -0.000383 -0.000048 0.000040 11 C 0.005154 -0.000877 0.000878 0.000127 0.000144 -0.000049 12 H 0.000342 0.002591 0.000088 0.000024 -0.000007 0.000001 13 H 0.003403 0.001045 0.000131 0.000026 0.000009 -0.000001 14 H 0.001045 0.000418 0.000480 0.000026 0.000025 -0.000050 15 C 0.000131 0.000480 0.031180 0.004199 -0.001985 -0.000235 16 H 0.000026 0.000026 0.004199 0.001130 0.000550 -0.000833 17 H 0.000009 0.000025 -0.001985 0.000550 -0.000227 0.000326 18 H -0.000001 -0.000050 -0.000235 -0.000833 0.000326 0.000403 19 O -0.000538 -0.000303 0.004916 -0.000057 0.000141 0.001062 20 O 0.001997 0.000897 0.010880 0.001304 -0.000158 0.000316 21 O -0.000025 0.000071 0.002524 0.000187 -0.000156 0.000193 22 O -0.000022 0.000011 0.000624 -0.000001 -0.000006 0.000001 23 H -0.000029 -0.000029 -0.000226 -0.000067 0.000001 0.000005 19 20 21 22 23 1 C -0.006705 0.007283 -0.000652 -0.000083 0.000049 2 H -0.000621 -0.000773 -0.000132 0.000015 0.000026 3 H 0.002567 -0.005800 -0.000055 -0.000027 0.000045 4 H 0.000412 0.000901 0.000184 0.000004 -0.000007 5 C -0.011875 -0.002282 -0.008434 -0.002657 0.000253 6 C -0.022566 0.040110 0.000457 0.005217 -0.000972 7 H -0.001041 0.001665 -0.000580 -0.001128 -0.000031 8 C 0.052136 -0.167820 -0.001356 -0.002778 -0.000923 9 H -0.004974 -0.018129 -0.001992 -0.000131 -0.000378 10 H 0.006456 -0.017430 0.004739 0.000362 0.000523 11 C -0.001666 0.008369 -0.000672 0.000330 0.000057 12 H -0.000501 0.001665 -0.000282 0.000014 0.000016 13 H -0.000538 0.001997 -0.000025 -0.000022 -0.000029 14 H -0.000303 0.000897 0.000071 0.000011 -0.000029 15 C 0.004916 0.010880 0.002524 0.000624 -0.000226 16 H -0.000057 0.001304 0.000187 -0.000001 -0.000067 17 H 0.000141 -0.000158 -0.000156 -0.000006 0.000001 18 H 0.001062 0.000316 0.000193 0.000001 0.000005 19 O 0.106202 -0.053734 0.002181 -0.000100 0.000128 20 O -0.053734 0.578228 -0.000340 0.000325 -0.000216 21 O 0.002181 -0.000340 0.009897 -0.000103 0.000727 22 O -0.000100 0.000325 -0.000103 0.000111 0.000409 23 H 0.000128 -0.000216 0.000727 0.000409 0.000168 Mulliken charges and spin densities: 1 2 1 C -1.315606 -0.002686 2 H 0.251635 -0.000197 3 H 0.370217 0.003473 4 H 0.223527 0.000506 5 C 2.071910 0.026923 6 C 0.406341 -0.020755 7 H 0.447511 0.020279 8 C -0.512390 0.596928 9 H 0.425094 -0.144579 10 H 0.364940 0.019559 11 C -0.950344 0.012445 12 H 0.217492 0.016957 13 H 0.185839 0.001170 14 H 0.363213 0.003989 15 C -1.391540 0.002797 16 H 0.261916 -0.000898 17 H 0.287225 -0.000192 18 H 0.244009 -0.000793 19 O -0.621483 0.071521 20 O -0.591535 0.387259 21 O -0.596795 0.006380 22 O -0.305976 0.000387 23 H 0.164800 -0.000474 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.470227 0.001096 5 C 2.071910 0.026923 6 C 0.853852 -0.000476 8 C -0.147450 0.616487 11 C -0.183799 0.034561 15 C -0.598390 0.000914 19 O -0.621483 0.071521 20 O -0.166440 0.242681 21 O -0.596795 0.006380 22 O -0.141177 -0.000087 APT charges: 1 1 C -0.034446 2 H 0.009492 3 H 0.008193 4 H 0.004225 5 C 0.442181 6 C 0.215638 7 H -0.008882 8 C 0.282614 9 H -0.172192 10 H -0.034831 11 C -0.022215 12 H -0.014843 13 H 0.003201 14 H 0.006051 15 C 0.019644 16 H 0.025160 17 H 0.007227 18 H -0.002713 19 O -0.424972 20 O 0.038548 21 O -0.294867 22 O -0.303105 23 H 0.250891 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012536 5 C 0.442181 6 C 0.206755 8 C 0.247783 11 C -0.027807 15 C 0.049318 19 O -0.424972 20 O -0.133644 21 O -0.294867 22 O -0.052213 Electronic spatial extent (au): = 1507.4874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8182 Y= 0.4553 Z= 1.7166 Tot= 2.5416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6959 YY= -62.8295 ZZ= -62.2447 XY= 4.7033 XZ= -8.0760 YZ= 2.7283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5608 YY= -1.5728 ZZ= -0.9880 XY= 4.7033 XZ= -8.0760 YZ= 2.7283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5653 YYY= -0.3176 ZZZ= -4.5042 XYY= 2.9689 XXY= -6.0801 XXZ= -11.3856 XZZ= 11.8452 YZZ= -7.0811 YYZ= -3.2754 XYZ= 2.6182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.7615 YYYY= -714.8773 ZZZZ= -313.7738 XXXY= -32.5067 XXXZ= -41.2556 YYYX= -4.1189 YYYZ= 2.1334 ZZZX= -4.8755 ZZZY= -0.0254 XXYY= -268.6350 XXZZ= -191.8338 YYZZ= -170.4226 XXYZ= 20.5166 YYXZ= -11.3864 ZZXY= -10.1694 N-N= 6.216262279951D+02 E-N=-2.501236987192D+03 KE= 5.340491664606D+02 Exact polarizability: 116.357 5.988 98.361 2.967 0.328 85.559 Approx polarizability: 118.128 2.348 103.241 6.612 -1.650 98.922 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00137 -1.53689 -0.54840 -0.51265 2 H(1) -0.00013 -0.56774 -0.20258 -0.18938 3 H(1) -0.00007 -0.30738 -0.10968 -0.10253 4 H(1) 0.00023 1.01274 0.36137 0.33781 5 C(13) 0.00111 1.25088 0.44634 0.41725 6 C(13) 0.00538 6.05336 2.15999 2.01918 7 H(1) 0.01161 51.91344 18.52401 17.31646 8 C(13) 0.07262 81.63374 29.12895 27.23009 9 H(1) -0.02372 -106.04058 -37.83791 -35.37133 10 H(1) -0.00391 -17.46761 -6.23288 -5.82657 11 C(13) -0.00736 -8.27506 -2.95275 -2.76026 12 H(1) 0.01668 74.54450 26.59933 24.86537 13 H(1) 0.00227 10.12674 3.61347 3.37792 14 H(1) 0.00346 15.46327 5.51768 5.15799 15 C(13) -0.00006 -0.07137 -0.02546 -0.02380 16 H(1) 0.00001 0.05880 0.02098 0.01961 17 H(1) -0.00018 -0.82615 -0.29479 -0.27557 18 H(1) 0.00031 1.39195 0.49668 0.46431 19 O(17) 0.02103 -12.74904 -4.54918 -4.25262 20 O(17) 0.03342 -20.25773 -7.22846 -6.75725 21 O(17) 0.00488 -2.95855 -1.05568 -0.98687 22 O(17) -0.00123 0.74667 0.26643 0.24906 23 H(1) 0.00006 0.26689 0.09523 0.08903 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001239 -0.004115 0.005353 2 Atom -0.000602 -0.002431 0.003032 3 Atom -0.000472 -0.005848 0.006320 4 Atom 0.001374 -0.003152 0.001778 5 Atom 0.042976 -0.022814 -0.020162 6 Atom 0.003146 -0.002769 -0.000377 7 Atom -0.005622 0.000140 0.005482 8 Atom 0.334669 -0.184983 -0.149686 9 Atom 0.165935 -0.104093 -0.061842 10 Atom 0.010980 -0.037001 0.026021 11 Atom 0.005371 -0.007742 0.002372 12 Atom 0.001981 -0.002321 0.000340 13 Atom -0.001811 0.008285 -0.006474 14 Atom -0.006097 -0.001332 0.007429 15 Atom -0.001983 0.004214 -0.002232 16 Atom -0.001802 0.004522 -0.002719 17 Atom -0.001262 0.002060 -0.000798 18 Atom -0.000179 0.001525 -0.001346 19 Atom 0.446905 -0.256522 -0.190383 20 Atom 1.697146 -0.893537 -0.803610 21 Atom -0.012444 0.038898 -0.026454 22 Atom -0.000089 0.005670 -0.005581 23 Atom 0.000482 0.001940 -0.002422 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000173 -0.005353 -0.000124 2 Atom 0.000524 -0.002405 -0.001461 3 Atom -0.001251 -0.004875 0.002124 4 Atom 0.000923 -0.004140 -0.001024 5 Atom 0.005221 0.020682 -0.006714 6 Atom -0.006210 0.016840 -0.013870 7 Atom -0.000161 -0.000062 -0.006619 8 Atom -0.333940 0.367248 -0.180645 9 Atom -0.030207 0.122796 -0.018806 10 Atom -0.018970 -0.024760 0.002696 11 Atom 0.006673 0.018276 0.009736 12 Atom 0.001459 0.007417 0.003281 13 Atom 0.007381 0.002299 0.003431 14 Atom -0.000823 0.000086 0.008632 15 Atom 0.002809 -0.000486 -0.003029 16 Atom 0.001403 0.000299 -0.000456 17 Atom 0.001356 -0.000523 -0.002469 18 Atom 0.002656 -0.001003 -0.001932 19 Atom -0.005248 -0.019492 -0.011349 20 Atom -0.202209 0.548177 -0.036706 21 Atom 0.007656 -0.001352 0.003028 22 Atom 0.003654 -0.000935 -0.000416 23 Atom -0.004033 -0.001000 0.001375 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -0.589 -0.210 -0.197 0.6927 0.6078 0.3883 1 C(13) Bbb -0.0040 -0.530 -0.189 -0.177 -0.5314 0.7941 -0.2951 Bcc 0.0083 1.120 0.399 0.373 -0.4877 -0.0019 0.8730 Baa -0.0028 -1.495 -0.533 -0.499 0.0625 0.9618 0.2666 2 H(1) Bbb -0.0018 -0.943 -0.337 -0.315 0.9008 -0.1693 0.3998 Bcc 0.0046 2.438 0.870 0.813 -0.4297 -0.2152 0.8770 Baa -0.0063 -3.337 -1.191 -1.113 0.1083 0.9863 -0.1246 3 H(1) Bbb -0.0030 -1.607 -0.574 -0.536 0.8822 -0.0376 0.4694 Bcc 0.0093 4.944 1.764 1.649 -0.4583 0.1607 0.8742 Baa -0.0034 -1.794 -0.640 -0.599 -0.0693 0.9876 0.1409 4 H(1) Bbb -0.0026 -1.370 -0.489 -0.457 0.7286 -0.0464 0.6833 Bcc 0.0059 3.164 1.129 1.055 -0.6814 -0.1500 0.7164 Baa -0.0327 -4.393 -1.568 -1.465 -0.2450 0.6284 0.7383 5 C(13) Bbb -0.0165 -2.220 -0.792 -0.740 0.1449 0.7767 -0.6130 Bcc 0.0493 6.613 2.360 2.206 0.9586 0.0432 0.2813 Baa -0.0190 -2.546 -0.909 -0.849 -0.4425 0.4791 0.7580 6 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 0.6528 0.7516 -0.0940 Bcc 0.0254 3.409 1.216 1.137 0.6148 -0.4533 0.6454 Baa -0.0056 -3.011 -1.074 -1.004 0.9919 0.1066 0.0690 7 H(1) Bbb -0.0043 -2.297 -0.820 -0.766 -0.1269 0.8220 0.5551 Bcc 0.0099 5.308 1.894 1.771 0.0025 -0.5594 0.8289 Baa -0.3489 -46.821 -16.707 -15.618 0.1196 0.8352 0.5368 8 C(13) Bbb -0.3471 -46.578 -16.620 -15.537 -0.5763 -0.3819 0.7225 Bcc 0.6960 93.399 33.327 31.155 0.8085 -0.3958 0.4356 Baa -0.1180 -62.971 -22.470 -21.005 -0.3142 0.4485 0.8368 9 H(1) Bbb -0.1053 -56.178 -20.046 -18.739 0.2685 0.8874 -0.3748 Bcc 0.2233 119.149 42.515 39.744 0.9106 -0.1069 0.3992 Baa -0.0441 -23.535 -8.398 -7.850 0.3608 0.9281 0.0917 10 H(1) Bbb -0.0025 -1.349 -0.481 -0.450 0.6964 -0.3335 0.6355 Bcc 0.0466 24.884 8.879 8.300 -0.6204 0.1654 0.7667 Baa -0.0159 -2.139 -0.763 -0.713 -0.4784 -0.4822 0.7339 11 C(13) Bbb -0.0102 -1.368 -0.488 -0.456 -0.5536 0.8144 0.1742 Bcc 0.0261 3.507 1.251 1.170 0.6817 0.3230 0.6565 Baa -0.0069 -3.662 -1.307 -1.222 -0.5653 -0.3560 0.7441 12 H(1) Bbb -0.0027 -1.427 -0.509 -0.476 -0.4355 0.8949 0.0973 Bcc 0.0095 5.089 1.816 1.698 0.7006 0.2690 0.6609 Baa -0.0074 -3.971 -1.417 -1.324 -0.3023 -0.0656 0.9510 13 H(1) Bbb -0.0056 -2.989 -1.067 -0.997 0.8344 -0.5005 0.2307 Bcc 0.0130 6.960 2.484 2.322 0.4608 0.8632 0.2060 Baa -0.0072 -3.820 -1.363 -1.274 0.5772 0.7013 -0.4184 14 H(1) Bbb -0.0056 -2.975 -1.062 -0.992 0.8164 -0.4837 0.3156 Bcc 0.0127 6.795 2.425 2.266 -0.0190 0.5237 0.8517 Baa -0.0038 -0.508 -0.181 -0.169 -0.5136 0.4556 0.7271 15 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 0.7967 -0.0615 0.6012 Bcc 0.0064 0.852 0.304 0.284 0.3187 0.8880 -0.3314 Baa -0.0029 -1.558 -0.556 -0.520 -0.4074 0.1321 0.9037 16 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 0.8902 -0.1638 0.4252 Bcc 0.0048 2.582 0.921 0.861 0.2042 0.9776 -0.0508 Baa -0.0023 -1.225 -0.437 -0.409 -0.3130 0.5402 0.7812 17 H(1) Bbb -0.0016 -0.848 -0.302 -0.283 0.9108 -0.0623 0.4081 Bcc 0.0039 2.073 0.740 0.691 0.2691 0.8392 -0.4725 Baa -0.0025 -1.308 -0.467 -0.436 -0.3997 0.6026 0.6907 18 H(1) Bbb -0.0018 -0.979 -0.349 -0.327 0.7441 -0.2268 0.6284 Bcc 0.0043 2.287 0.816 0.763 0.5354 0.7651 -0.3577 Baa -0.2585 18.706 6.675 6.240 0.0120 0.9858 0.1676 19 O(17) Bbb -0.1890 13.677 4.880 4.562 0.0288 -0.1679 0.9854 Bcc 0.4475 -32.383 -11.555 -10.802 0.9995 -0.0070 -0.0304 Baa -0.9210 66.646 23.781 22.231 -0.2170 -0.4177 0.8823 20 O(17) Bbb -0.9065 65.593 23.405 21.880 -0.0189 0.9055 0.4240 Bcc 1.8275 -132.240 -47.186 -44.110 0.9760 -0.0753 0.2044 Baa -0.0268 1.940 0.692 0.647 0.1253 -0.0602 0.9903 21 O(17) Bbb -0.0133 0.964 0.344 0.322 0.9818 -0.1362 -0.1325 Bcc 0.0401 -2.904 -1.036 -0.969 0.1429 0.9888 0.0421 Baa -0.0057 0.415 0.148 0.139 0.1762 -0.0206 0.9841 22 O(17) Bbb -0.0018 0.127 0.045 0.042 0.8808 -0.4431 -0.1670 Bcc 0.0075 -0.542 -0.193 -0.181 0.4395 0.8962 -0.0600 Baa -0.0030 -1.578 -0.563 -0.526 0.5827 0.6255 -0.5188 23 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 0.5190 0.2048 0.8299 Bcc 0.0057 3.022 1.079 1.008 -0.6254 0.7528 0.2053 --------------------------------------------------------------------------------- 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 ----1846.7644 -0.4914 -0.0012 -0.0007 0.0001 6.7177 Low frequencies --- 7.3996 65.3913 106.8493 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 20.3341716 85.0782491 17.7313364 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 -- -1846.7644 65.3746 106.8483 Red. masses -- 1.1097 3.9080 4.3388 Frc consts -- 2.2298 0.0098 0.0292 IR Inten -- 845.4909 1.3458 4.1384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.12 -0.04 0.10 -0.04 0.07 2 1 0.00 0.00 0.00 0.10 0.27 0.01 0.28 0.01 0.05 3 1 0.01 0.00 0.00 -0.07 0.14 -0.20 -0.03 0.00 -0.01 4 1 0.00 0.00 0.00 0.01 0.01 0.02 0.07 -0.16 0.23 5 6 0.00 0.00 0.01 0.02 0.02 0.04 0.04 0.01 0.00 6 6 0.01 0.00 0.00 0.02 -0.02 0.02 0.05 0.01 -0.09 7 1 -0.01 -0.01 0.00 0.05 -0.11 0.01 0.10 -0.06 -0.11 8 6 -0.05 0.02 -0.04 0.03 0.02 0.11 0.03 0.04 -0.05 9 1 0.90 -0.08 0.39 0.08 -0.07 -0.04 0.04 -0.02 -0.11 10 1 0.09 -0.05 0.08 0.18 0.07 0.21 0.14 0.07 0.03 11 6 0.01 0.00 0.01 -0.17 0.04 0.19 -0.19 0.12 -0.04 12 1 0.00 0.01 0.01 -0.20 0.11 0.27 -0.25 0.23 0.12 13 1 -0.01 0.00 0.00 -0.20 0.07 0.23 -0.17 0.10 -0.06 14 1 0.00 0.01 -0.01 -0.27 -0.04 0.11 -0.32 0.12 -0.17 15 6 0.00 0.00 0.00 -0.01 0.04 0.16 0.07 0.00 -0.02 16 1 0.00 0.00 0.00 -0.01 -0.04 0.22 0.02 0.04 -0.07 17 1 0.00 0.00 0.00 -0.02 0.12 0.21 0.14 -0.02 -0.07 18 1 0.00 -0.01 0.00 -0.01 0.06 0.15 0.07 -0.02 0.06 19 8 0.01 0.03 -0.01 0.06 -0.08 0.00 -0.05 0.05 0.03 20 8 -0.04 -0.03 -0.01 0.10 -0.10 -0.12 0.00 0.04 0.02 21 8 0.00 0.00 0.00 -0.04 0.02 -0.10 0.03 0.04 -0.17 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.20 -0.07 -0.26 0.20 23 1 0.00 0.01 0.00 -0.09 -0.07 -0.23 0.20 0.02 0.35 4 5 6 A A A Frequencies -- 144.0096 177.5111 190.3270 Red. masses -- 2.2789 1.1266 2.5916 Frc consts -- 0.0278 0.0209 0.0553 IR Inten -- 10.5914 2.8022 10.6130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.05 -0.01 0.00 -0.01 0.13 0.03 0.05 2 1 -0.05 0.05 -0.04 -0.03 -0.01 0.00 0.50 0.22 0.05 3 1 0.08 0.03 -0.04 0.00 0.00 0.01 -0.06 0.09 -0.22 4 1 0.02 0.12 -0.09 -0.01 0.01 -0.02 0.08 -0.18 0.37 5 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 6 6 -0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.01 -0.05 -0.07 7 1 0.01 -0.04 -0.06 0.00 -0.01 -0.01 -0.02 -0.04 -0.07 8 6 -0.06 0.06 0.02 -0.01 0.01 0.00 -0.01 -0.05 -0.05 9 1 -0.13 0.07 0.09 -0.02 0.01 0.00 0.00 -0.04 -0.07 10 1 -0.17 0.13 -0.09 -0.02 0.00 -0.01 0.04 -0.02 -0.01 11 6 0.13 -0.08 0.09 0.05 -0.02 0.02 -0.05 -0.12 0.06 12 1 0.30 -0.13 -0.24 -0.26 -0.29 0.40 -0.10 -0.21 0.10 13 1 -0.09 0.05 0.22 0.59 -0.19 -0.03 0.02 -0.09 0.16 14 1 0.33 -0.29 0.36 -0.14 0.37 -0.29 -0.10 -0.17 0.02 15 6 0.02 0.00 0.08 0.02 -0.01 0.03 -0.09 0.03 0.00 16 1 -0.02 -0.04 0.09 0.00 -0.01 0.03 -0.01 -0.03 0.07 17 1 0.09 0.05 0.07 0.05 0.01 0.02 -0.24 0.07 0.08 18 1 0.03 -0.02 0.15 0.02 -0.03 0.06 -0.10 0.09 -0.15 19 8 -0.01 -0.06 -0.03 -0.01 -0.02 0.00 -0.10 0.03 0.01 20 8 -0.09 -0.04 -0.04 -0.02 -0.02 -0.01 0.00 0.01 -0.06 21 8 0.02 0.07 -0.12 0.00 0.03 -0.04 0.07 -0.04 -0.03 22 8 -0.03 -0.03 0.09 -0.01 0.01 0.01 0.07 0.16 0.08 23 1 0.13 0.35 0.19 0.03 0.18 0.04 0.10 -0.26 0.06 7 8 9 A A A Frequencies -- 208.9542 223.1289 241.7824 Red. masses -- 1.1266 1.4086 1.2511 Frc consts -- 0.0290 0.0413 0.0431 IR Inten -- 95.9335 2.9741 4.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.07 0.04 -0.01 -0.01 -0.01 0.02 2 1 -0.10 -0.07 -0.02 -0.26 -0.18 -0.04 0.18 0.10 0.03 3 1 0.06 -0.02 0.06 0.40 -0.06 0.23 -0.16 0.04 -0.10 4 1 0.00 0.07 -0.09 0.11 0.42 -0.24 -0.03 -0.18 0.16 5 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 6 6 0.00 0.02 -0.02 0.01 -0.05 -0.01 -0.01 0.02 0.00 7 1 0.00 0.00 -0.02 -0.01 -0.05 -0.01 -0.03 0.05 0.01 8 6 0.00 0.02 0.00 -0.01 -0.03 0.00 0.01 -0.01 -0.01 9 1 -0.01 0.01 0.00 0.00 -0.02 0.00 0.03 -0.02 -0.04 10 1 0.02 0.01 0.02 0.01 0.00 0.01 0.03 -0.01 0.00 11 6 0.01 0.00 0.02 -0.08 0.00 0.00 0.01 -0.03 0.02 12 1 0.00 -0.04 0.03 -0.10 0.04 0.06 0.02 -0.04 -0.01 13 1 0.05 0.00 0.04 -0.07 -0.01 -0.01 -0.02 0.00 0.06 14 1 0.01 0.01 0.02 -0.11 0.01 -0.04 0.01 -0.09 0.04 15 6 0.04 -0.01 0.02 -0.09 0.02 0.01 0.06 -0.01 -0.02 16 1 -0.10 0.04 -0.07 -0.37 0.07 -0.13 -0.30 0.16 -0.28 17 1 0.22 -0.05 -0.08 0.13 -0.09 -0.14 0.48 -0.17 -0.29 18 1 0.05 -0.04 0.21 -0.08 0.11 0.31 0.08 -0.06 0.46 19 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.02 0.00 20 8 -0.02 0.00 0.00 -0.01 0.00 0.03 0.03 0.00 -0.06 21 8 -0.02 0.03 -0.03 0.05 -0.03 -0.01 -0.03 -0.02 0.05 22 8 -0.02 0.03 0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 23 1 -0.04 -0.90 -0.05 0.06 0.19 0.03 -0.04 0.26 0.00 10 11 12 A A A Frequencies -- 269.5867 293.4666 306.6421 Red. masses -- 3.7988 3.1951 2.1628 Frc consts -- 0.1627 0.1621 0.1198 IR Inten -- 2.9682 1.2681 0.9362 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.14 0.17 0.04 0.01 -0.06 0.03 -0.11 2 1 0.07 -0.18 0.09 0.40 0.13 0.00 0.21 0.34 -0.03 3 1 0.12 -0.11 0.21 0.13 0.04 -0.15 -0.34 0.12 -0.43 4 1 0.03 0.00 0.21 0.13 -0.01 0.25 -0.09 -0.30 0.07 5 6 -0.04 -0.04 0.05 0.04 -0.02 -0.01 -0.01 -0.04 -0.01 6 6 -0.04 -0.02 0.06 0.03 0.04 0.06 0.00 -0.06 0.02 7 1 -0.02 -0.16 0.05 0.01 0.10 0.06 0.01 -0.13 0.02 8 6 0.02 0.00 0.13 -0.11 0.11 0.05 0.00 -0.04 0.05 9 1 0.08 -0.09 0.03 -0.21 0.12 0.12 0.00 0.02 0.10 10 1 0.02 -0.10 0.15 -0.23 0.18 -0.06 -0.06 -0.05 0.02 11 6 0.11 0.13 -0.06 0.02 0.08 0.05 0.02 0.04 -0.06 12 1 0.21 0.24 -0.16 -0.03 -0.05 0.07 0.04 0.12 -0.05 13 1 0.02 0.04 -0.26 0.17 0.03 0.04 0.00 -0.02 -0.18 14 1 0.23 0.25 0.01 0.05 0.20 0.04 0.03 0.13 -0.07 15 6 -0.16 -0.02 -0.08 -0.08 0.01 -0.13 -0.10 -0.01 0.04 16 1 -0.24 0.06 -0.18 -0.15 0.10 -0.22 -0.33 -0.01 -0.05 17 1 -0.19 -0.19 -0.15 -0.11 -0.16 -0.20 0.05 -0.08 -0.06 18 1 -0.16 0.09 -0.07 -0.08 0.13 -0.13 -0.09 0.07 0.27 19 8 -0.01 -0.06 0.04 0.08 -0.07 -0.04 0.09 -0.01 -0.03 20 8 0.13 -0.11 -0.13 -0.16 -0.04 -0.05 -0.02 0.03 0.16 21 8 -0.02 0.11 -0.13 0.00 -0.01 0.13 0.04 0.01 -0.08 22 8 -0.06 0.09 0.04 0.03 -0.12 -0.04 0.03 0.02 0.01 23 1 0.04 0.00 0.08 -0.09 -0.23 -0.10 0.08 -0.06 0.03 13 14 15 A A A Frequencies -- 362.0100 372.7332 395.8184 Red. masses -- 4.7710 2.9401 2.9976 Frc consts -- 0.3684 0.2407 0.2767 IR Inten -- 0.5676 1.4441 0.5398 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 -0.02 -0.03 -0.17 0.10 -0.09 0.13 0.04 2 1 0.33 0.05 -0.04 0.05 -0.35 0.01 -0.23 0.25 0.12 3 1 0.38 0.00 -0.09 -0.17 -0.12 0.30 -0.12 0.14 -0.04 4 1 0.20 0.23 0.17 -0.04 -0.30 0.15 -0.07 0.08 -0.13 5 6 0.03 -0.03 -0.03 0.05 0.02 -0.01 0.05 0.05 0.16 6 6 -0.09 -0.04 0.01 0.02 0.06 -0.05 0.05 0.02 0.02 7 1 -0.07 -0.08 0.01 0.11 0.15 -0.07 0.21 0.04 -0.02 8 6 -0.04 -0.07 0.02 0.00 0.05 -0.13 0.00 -0.03 -0.10 9 1 0.02 0.02 0.03 -0.02 0.11 -0.07 -0.03 -0.02 -0.09 10 1 -0.05 -0.10 0.02 -0.03 0.09 -0.16 -0.01 -0.04 -0.11 11 6 -0.06 -0.03 -0.04 -0.04 -0.06 0.00 -0.06 -0.11 -0.03 12 1 -0.05 0.04 -0.02 -0.08 -0.14 0.02 -0.09 -0.17 0.00 13 1 -0.10 -0.06 -0.10 0.00 0.03 0.16 -0.03 -0.04 0.10 14 1 -0.06 0.00 -0.05 -0.09 -0.18 -0.01 -0.11 -0.22 -0.04 15 6 0.15 -0.07 -0.02 -0.12 0.08 0.10 0.01 0.05 -0.15 16 1 0.30 -0.07 0.03 -0.30 -0.07 0.14 0.07 0.32 -0.32 17 1 0.13 0.01 0.02 -0.13 0.11 0.12 -0.11 -0.27 -0.26 18 1 0.14 -0.20 -0.12 -0.12 0.28 0.19 0.00 0.09 -0.30 19 8 0.18 -0.03 -0.08 0.21 -0.02 -0.07 0.11 -0.07 0.13 20 8 0.02 0.02 0.11 0.01 0.02 -0.02 -0.02 -0.08 0.03 21 8 -0.19 -0.02 -0.01 -0.03 0.02 0.02 0.00 0.04 -0.06 22 8 -0.23 0.17 0.05 -0.04 0.02 0.01 -0.02 0.02 0.02 23 1 -0.17 0.22 0.08 -0.03 0.04 0.02 0.04 0.01 0.04 16 17 18 A A A Frequencies -- 439.4630 537.2953 561.0800 Red. masses -- 4.2537 4.7720 3.5580 Frc consts -- 0.4840 0.8117 0.6599 IR Inten -- 4.3812 2.9997 1.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.10 -0.06 -0.02 0.03 0.02 -0.03 -0.08 2 1 0.06 0.05 -0.08 -0.08 -0.13 -0.01 -0.20 0.22 0.06 3 1 0.08 -0.03 -0.18 -0.26 0.06 0.20 0.02 -0.03 -0.28 4 1 0.04 0.02 -0.08 -0.05 -0.23 -0.07 0.05 -0.04 -0.34 5 6 0.01 -0.06 -0.05 0.09 0.12 -0.01 0.10 -0.11 0.10 6 6 0.04 0.13 -0.11 0.06 -0.13 -0.10 0.05 -0.05 -0.09 7 1 0.00 0.25 -0.09 0.08 -0.25 -0.11 0.23 0.01 -0.13 8 6 0.25 0.10 -0.12 0.12 -0.01 0.09 -0.10 0.14 -0.05 9 1 0.12 -0.14 -0.18 -0.08 0.00 0.12 -0.04 0.16 0.09 10 1 0.46 0.08 0.05 0.14 0.15 0.07 -0.26 0.34 -0.22 11 6 0.06 0.07 0.08 0.08 0.13 0.07 0.01 0.08 0.03 12 1 0.03 0.08 0.14 0.11 0.30 0.13 -0.01 -0.05 -0.02 13 1 0.03 0.19 0.27 0.01 0.06 -0.09 0.10 0.09 0.08 14 1 -0.06 -0.15 0.03 0.05 0.22 0.01 0.06 0.12 0.07 15 6 -0.10 -0.05 -0.04 0.07 0.21 -0.03 -0.05 -0.15 0.03 16 1 -0.19 -0.08 -0.05 0.05 0.23 -0.06 -0.11 -0.17 0.01 17 1 -0.19 -0.12 -0.03 0.03 0.15 -0.05 -0.13 -0.23 0.03 18 1 -0.10 0.12 -0.06 0.07 0.26 -0.07 -0.05 -0.02 0.00 19 8 -0.13 -0.10 0.02 -0.01 -0.05 0.00 0.01 0.08 0.14 20 8 0.02 -0.13 0.18 -0.17 -0.06 -0.02 0.10 0.08 -0.08 21 8 -0.07 0.04 0.08 -0.04 -0.28 -0.05 -0.04 -0.15 0.00 22 8 -0.07 0.03 0.00 -0.06 0.10 0.04 -0.06 0.05 0.02 23 1 -0.10 0.14 0.00 0.01 0.09 0.07 -0.03 0.02 0.03 19 20 21 A A A Frequencies -- 598.2656 645.5339 762.9695 Red. masses -- 3.8795 3.9192 1.2873 Frc consts -- 0.8181 0.9622 0.4415 IR Inten -- 8.9892 6.8677 5.8603 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.15 -0.19 0.02 -0.02 -0.04 -0.01 0.02 0.01 2 1 -0.05 -0.08 -0.13 0.06 -0.13 -0.10 0.02 -0.01 -0.01 3 1 -0.06 -0.10 -0.18 -0.09 0.01 0.09 0.00 0.02 0.04 4 1 0.14 -0.33 -0.44 0.02 -0.13 -0.03 -0.02 0.05 0.06 5 6 0.22 -0.01 -0.02 0.03 0.06 -0.07 -0.02 0.00 -0.02 6 6 0.09 0.00 0.16 -0.04 0.01 -0.06 0.09 -0.01 0.04 7 1 0.05 -0.05 0.17 -0.10 0.03 -0.05 0.06 -0.03 0.04 8 6 -0.01 -0.10 0.06 -0.21 0.07 0.02 0.08 -0.03 0.00 9 1 0.00 -0.07 0.00 -0.01 -0.05 0.26 -0.06 0.05 0.50 10 1 0.01 -0.20 0.10 -0.52 0.26 -0.26 -0.46 0.16 -0.46 11 6 -0.03 -0.08 -0.04 -0.04 -0.01 -0.02 0.02 -0.02 0.00 12 1 -0.02 -0.04 -0.03 -0.04 -0.18 -0.14 -0.04 0.24 0.25 13 1 -0.05 -0.11 -0.09 0.06 -0.05 -0.05 -0.14 0.04 0.02 14 1 -0.03 -0.07 -0.04 0.09 0.10 0.07 -0.21 -0.16 -0.19 15 6 0.02 0.11 0.00 0.06 0.20 -0.03 -0.01 -0.03 0.00 16 1 -0.18 -0.02 0.02 0.04 0.19 -0.03 0.00 -0.04 0.01 17 1 -0.11 0.06 0.03 0.06 0.20 -0.03 0.01 0.00 0.00 18 1 0.02 0.44 0.03 0.06 0.23 -0.03 -0.01 -0.06 0.01 19 8 -0.09 0.04 0.10 -0.09 -0.07 0.01 -0.03 0.01 -0.03 20 8 -0.07 0.03 -0.06 0.24 -0.14 0.15 0.01 -0.01 -0.02 21 8 -0.03 0.13 0.02 0.00 -0.03 0.02 -0.01 0.03 0.00 22 8 -0.08 0.02 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 23 1 -0.06 0.03 0.01 -0.01 -0.05 -0.02 -0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 850.7140 888.0690 916.4093 Red. masses -- 3.6580 2.0822 2.1810 Frc consts -- 1.5598 0.9675 1.0792 IR Inten -- 19.5003 2.4092 9.5611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.12 -0.02 -0.04 -0.08 -0.04 0.05 -0.01 2 1 -0.14 0.08 0.14 0.20 -0.15 -0.17 0.09 -0.10 -0.10 3 1 -0.20 0.16 0.22 0.17 -0.10 -0.05 -0.03 0.05 0.15 4 1 -0.03 -0.05 0.01 -0.06 0.13 0.20 -0.07 0.06 0.16 5 6 0.13 -0.02 0.03 -0.11 0.02 -0.03 -0.02 0.05 -0.11 6 6 0.20 -0.04 0.10 0.12 -0.07 0.18 0.17 0.04 -0.08 7 1 0.35 -0.09 0.07 0.27 -0.16 0.13 0.14 0.08 -0.07 8 6 -0.05 0.03 0.00 -0.01 0.05 -0.08 0.00 -0.02 0.08 9 1 0.04 -0.14 -0.13 0.01 -0.07 -0.21 -0.03 -0.02 0.05 10 1 0.14 0.09 0.14 0.04 -0.03 -0.03 0.16 0.30 0.14 11 6 -0.05 0.00 -0.03 -0.01 0.07 -0.03 -0.07 -0.08 0.00 12 1 -0.03 -0.31 -0.23 -0.09 -0.30 -0.09 0.07 -0.07 -0.22 13 1 0.14 -0.02 0.03 0.18 0.23 0.34 -0.01 -0.31 -0.37 14 1 0.15 0.08 0.15 0.04 -0.13 0.09 0.17 0.29 0.12 15 6 0.02 -0.07 0.03 -0.04 0.05 -0.02 -0.04 -0.07 -0.06 16 1 -0.12 -0.05 -0.05 0.13 0.04 0.05 -0.07 -0.31 0.10 17 1 -0.18 -0.32 -0.01 0.18 0.27 -0.01 0.08 0.24 0.05 18 1 0.01 0.18 -0.07 -0.03 -0.28 0.08 -0.03 -0.15 0.13 19 8 -0.13 -0.04 -0.26 0.00 0.00 0.04 0.03 0.02 0.10 20 8 0.04 0.05 0.04 0.00 -0.01 0.01 -0.01 -0.04 0.00 21 8 0.01 -0.01 0.00 -0.01 -0.04 -0.04 0.01 0.02 0.03 22 8 -0.07 0.03 0.00 -0.02 0.02 0.01 -0.05 0.01 0.00 23 1 -0.01 0.01 0.03 0.04 0.01 0.03 -0.03 0.01 0.01 25 26 27 A A A Frequencies -- 955.5497 964.3072 1004.0522 Red. masses -- 1.5441 1.6983 3.1101 Frc consts -- 0.8307 0.9305 1.8473 IR Inten -- 0.9082 1.2377 12.7933 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.10 0.04 0.11 -0.04 0.07 0.01 0.05 2 1 0.14 -0.27 -0.22 0.06 -0.34 -0.22 -0.24 0.09 0.14 3 1 -0.01 -0.01 0.12 -0.34 0.26 0.50 -0.23 0.11 0.04 4 1 0.02 -0.14 0.01 0.04 -0.32 -0.05 0.12 -0.26 -0.33 5 6 -0.06 0.04 0.09 0.07 0.10 -0.08 -0.01 -0.03 0.00 6 6 0.04 0.03 -0.03 -0.06 -0.01 0.03 -0.01 -0.13 -0.07 7 1 0.17 0.08 -0.06 -0.19 -0.09 0.06 -0.17 -0.04 -0.02 8 6 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 9 1 0.00 0.01 0.05 0.01 0.01 -0.03 -0.01 -0.02 -0.07 10 1 0.06 0.13 0.03 -0.06 -0.16 -0.01 0.01 -0.02 -0.03 11 6 -0.02 -0.04 0.01 0.02 0.04 -0.02 0.02 0.05 0.01 12 1 0.05 0.06 -0.04 -0.05 -0.07 0.03 -0.01 -0.01 0.03 13 1 -0.04 -0.15 -0.18 0.04 0.15 0.18 0.05 0.11 0.12 14 1 0.04 0.12 0.02 -0.05 -0.14 -0.02 0.00 -0.03 0.02 15 6 -0.05 0.01 0.11 -0.02 -0.12 0.01 -0.09 0.05 0.00 16 1 0.25 0.52 -0.14 -0.05 -0.11 0.00 0.26 0.20 0.03 17 1 -0.02 -0.38 -0.11 -0.06 -0.18 0.00 0.23 0.19 -0.06 18 1 -0.05 -0.29 -0.19 -0.03 -0.10 -0.04 -0.07 -0.46 0.03 19 8 -0.01 -0.01 -0.03 0.01 0.00 0.06 0.02 0.01 0.00 20 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 21 8 -0.01 0.00 0.00 -0.02 -0.01 -0.02 0.22 0.07 0.09 22 8 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 -0.05 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 -0.06 0.00 28 29 30 A A A Frequencies -- 1029.7910 1058.8250 1073.8306 Red. masses -- 2.0428 1.6608 5.2169 Frc consts -- 1.2763 1.0970 3.5443 IR Inten -- 0.9612 7.6392 8.4777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.07 -0.01 -0.01 0.01 0.03 -0.05 0.00 2 1 0.30 -0.17 -0.22 0.01 0.03 0.02 -0.07 0.11 0.08 3 1 0.22 -0.09 0.06 0.03 -0.02 -0.04 0.05 -0.06 -0.14 4 1 -0.16 0.27 0.43 -0.02 0.05 0.03 0.04 0.02 -0.10 5 6 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.03 0.03 6 6 -0.03 0.03 0.00 -0.03 -0.08 -0.04 -0.04 0.13 0.06 7 1 -0.02 0.05 0.00 -0.32 -0.16 0.03 -0.24 -0.06 0.10 8 6 -0.03 -0.01 0.00 0.11 0.01 0.02 0.11 0.07 0.13 9 1 0.03 0.02 -0.03 -0.02 0.04 0.51 -0.25 0.04 0.16 10 1 -0.04 -0.13 0.02 0.13 0.27 -0.01 -0.03 0.13 0.03 11 6 0.02 0.01 0.01 -0.08 0.03 -0.07 -0.08 -0.03 -0.13 12 1 0.00 0.07 0.08 -0.11 -0.43 -0.29 -0.15 -0.42 -0.23 13 1 -0.04 0.04 0.03 0.23 0.07 0.14 0.16 0.06 0.13 14 1 -0.04 -0.04 -0.04 0.13 -0.05 0.16 0.04 -0.22 0.05 15 6 0.08 -0.02 0.04 0.03 0.01 0.03 0.01 -0.04 0.06 16 1 -0.19 0.00 -0.08 -0.02 0.10 -0.06 -0.04 0.06 -0.04 17 1 -0.22 -0.28 0.03 -0.07 -0.13 -0.01 -0.12 -0.25 0.01 18 1 0.07 0.42 -0.09 0.02 0.12 -0.07 0.00 0.05 -0.06 19 8 0.00 -0.02 0.04 0.01 -0.07 0.04 0.04 0.32 -0.08 20 8 0.01 0.04 -0.01 0.00 0.07 -0.03 -0.05 -0.28 0.02 21 8 0.16 -0.03 0.01 -0.01 0.04 0.02 0.08 -0.10 -0.04 22 8 -0.13 0.00 -0.04 0.01 -0.01 0.00 -0.06 0.01 -0.02 23 1 0.04 -0.05 0.04 -0.06 0.01 -0.03 0.10 -0.04 0.05 31 32 33 A A A Frequencies -- 1086.5313 1129.7842 1143.1993 Red. masses -- 3.3553 2.1155 2.2601 Frc consts -- 2.3338 1.5909 1.7403 IR Inten -- 22.1042 4.5521 5.8971 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.02 -0.02 0.02 -0.01 0.04 0.00 0.00 2 1 -0.10 0.08 0.09 0.05 -0.06 -0.06 -0.03 -0.03 0.00 3 1 -0.08 0.03 -0.05 0.00 0.02 0.09 -0.05 0.03 0.02 4 1 0.08 -0.08 -0.19 -0.04 0.02 0.10 0.05 -0.12 -0.10 5 6 0.00 0.02 0.00 0.02 -0.04 0.00 0.00 0.02 0.02 6 6 -0.05 0.21 0.08 -0.05 -0.15 0.07 -0.13 0.03 0.17 7 1 0.08 0.12 0.04 -0.18 -0.29 0.10 -0.05 0.18 0.15 8 6 0.02 0.14 0.11 0.02 0.21 -0.02 0.09 -0.04 -0.16 9 1 -0.03 0.15 0.38 0.03 0.06 -0.26 0.02 -0.01 0.09 10 1 0.18 -0.12 0.30 0.24 0.56 0.06 -0.02 0.32 -0.33 11 6 0.00 -0.10 -0.11 0.03 -0.13 -0.04 -0.07 0.00 0.12 12 1 -0.06 -0.04 0.03 0.06 0.23 0.12 0.15 0.08 -0.20 13 1 -0.12 -0.05 -0.06 -0.20 -0.16 -0.22 0.07 -0.25 -0.26 14 1 -0.18 -0.29 -0.23 -0.16 -0.09 -0.25 0.22 0.47 0.25 15 6 -0.06 0.01 -0.05 0.02 0.01 0.00 0.01 -0.01 -0.03 16 1 0.09 -0.07 0.07 0.00 0.01 0.00 -0.04 -0.12 0.03 17 1 0.15 0.25 -0.02 0.00 0.00 0.00 -0.01 0.07 0.02 18 1 -0.05 -0.23 0.09 0.02 0.05 0.00 0.01 0.05 0.06 19 8 -0.03 -0.16 0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 20 8 0.02 0.11 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 21 8 0.08 -0.14 -0.06 0.00 0.03 0.02 0.05 -0.04 -0.05 22 8 -0.05 0.01 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 23 1 0.16 -0.02 0.08 -0.09 -0.01 -0.04 0.11 -0.04 0.04 34 35 36 A A A Frequencies -- 1169.3162 1215.4283 1231.5462 Red. masses -- 1.3951 1.8829 2.2071 Frc consts -- 1.1239 1.6388 1.9723 IR Inten -- 26.5287 3.8456 18.1769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.04 0.03 0.03 -0.05 -0.11 0.02 -0.02 2 1 0.11 -0.13 -0.13 0.06 -0.22 -0.16 0.20 0.03 -0.06 3 1 0.00 0.04 0.19 -0.02 0.04 0.12 0.18 -0.07 0.12 4 1 -0.04 -0.04 0.12 0.03 -0.19 -0.03 -0.15 0.21 0.33 5 6 0.04 -0.07 0.08 -0.05 -0.01 0.18 0.25 -0.08 0.02 6 6 -0.05 -0.05 -0.01 -0.07 -0.01 -0.05 -0.05 0.04 -0.02 7 1 0.32 0.11 -0.09 0.31 0.03 -0.13 -0.27 0.06 0.04 8 6 -0.01 0.00 -0.06 0.06 -0.02 0.11 0.05 -0.01 0.04 9 1 -0.35 0.24 0.55 0.28 -0.21 -0.31 0.15 -0.09 -0.17 10 1 0.30 -0.21 0.24 -0.24 0.28 -0.19 -0.23 -0.01 -0.18 11 6 0.00 0.01 0.00 -0.01 0.01 -0.05 -0.03 0.01 0.00 12 1 0.01 0.03 0.00 -0.08 -0.14 -0.03 -0.01 -0.08 -0.08 13 1 0.01 0.02 0.03 0.07 0.06 0.08 0.05 -0.03 -0.02 14 1 0.00 0.02 0.00 0.02 -0.14 0.03 0.04 0.02 0.07 15 6 0.00 0.02 -0.04 0.03 -0.01 -0.09 -0.11 0.04 0.00 16 1 0.03 -0.10 0.06 -0.09 -0.27 0.07 0.30 0.11 0.10 17 1 0.07 0.19 0.01 -0.03 0.26 0.08 0.27 0.11 -0.12 18 1 0.01 0.01 0.10 0.04 0.14 0.19 -0.09 -0.38 0.04 19 8 -0.02 0.04 -0.03 -0.01 -0.01 -0.04 -0.02 0.01 -0.01 20 8 0.01 -0.04 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 21 8 0.00 0.02 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.01 22 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 23 1 -0.04 0.01 -0.02 -0.07 -0.01 -0.03 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1275.0782 1302.5378 1323.9685 Red. masses -- 3.3288 1.5275 1.2830 Frc consts -- 3.1887 1.5269 1.3250 IR Inten -- 5.1363 22.4623 6.9044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 -0.01 -0.01 -0.01 0.03 0.00 0.00 -0.01 2 1 0.22 0.15 0.03 0.00 0.09 0.07 0.02 -0.02 -0.02 3 1 0.28 -0.23 -0.34 -0.03 0.00 -0.06 0.04 -0.02 0.00 4 1 -0.01 0.22 -0.12 0.00 0.11 -0.03 0.00 -0.03 0.02 5 6 0.11 0.38 0.10 0.04 0.02 -0.13 0.01 0.02 0.05 6 6 -0.05 -0.07 -0.03 -0.11 -0.05 0.03 0.05 -0.01 0.01 7 1 0.06 -0.30 -0.07 0.71 0.46 -0.14 -0.43 0.55 0.16 8 6 -0.02 0.00 -0.03 0.01 -0.04 0.05 -0.07 -0.09 0.00 9 1 -0.08 0.06 0.14 0.09 -0.04 -0.02 -0.07 -0.07 0.04 10 1 0.08 -0.02 0.05 0.05 0.31 0.01 0.26 0.49 0.13 11 6 0.01 0.00 0.00 0.01 0.01 -0.03 0.05 0.01 -0.03 12 1 0.00 0.03 0.03 -0.04 -0.02 0.05 -0.06 0.04 0.17 13 1 -0.02 0.02 0.01 0.03 0.07 0.07 -0.04 0.15 0.15 14 1 0.00 0.02 -0.01 -0.01 -0.10 -0.01 0.01 -0.06 -0.03 15 6 -0.04 -0.09 -0.04 -0.01 0.00 0.05 0.00 0.00 -0.02 16 1 -0.06 -0.32 0.11 0.01 0.10 -0.03 0.00 -0.05 0.02 17 1 -0.08 -0.09 0.00 0.06 -0.12 -0.05 -0.02 0.03 0.01 18 1 -0.04 -0.29 0.14 -0.02 -0.04 -0.14 0.00 -0.02 0.06 19 8 -0.02 -0.04 -0.05 0.00 0.01 0.02 0.00 0.00 -0.01 20 8 0.01 -0.02 0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 21 8 0.03 0.03 0.03 0.01 0.01 0.00 -0.01 -0.01 -0.03 22 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 23 1 -0.17 0.01 -0.07 -0.05 -0.01 -0.02 0.15 -0.02 0.06 40 41 42 A A A Frequencies -- 1393.0245 1407.6999 1411.5572 Red. masses -- 1.3817 1.1739 1.2731 Frc consts -- 1.5797 1.3706 1.4945 IR Inten -- 49.5785 23.8890 8.7625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 0.02 0.03 0.04 -0.06 -0.07 2 1 0.05 -0.07 -0.03 0.10 -0.08 -0.05 -0.19 0.30 0.14 3 1 0.03 -0.01 -0.08 0.10 -0.03 -0.08 -0.20 0.04 0.28 4 1 0.01 -0.01 -0.06 0.00 -0.08 -0.13 -0.02 0.20 0.28 5 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 0.01 0.04 0.02 6 6 0.02 -0.12 -0.02 -0.02 0.03 -0.01 -0.02 0.00 -0.01 7 1 -0.08 0.56 0.05 0.13 -0.36 -0.07 0.06 -0.14 -0.03 8 6 0.05 0.10 0.03 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 9 1 0.04 0.02 -0.03 0.00 0.02 0.01 -0.01 -0.02 0.00 10 1 -0.18 -0.39 -0.05 0.05 0.14 0.01 0.04 0.10 0.00 11 6 -0.02 0.00 0.02 -0.02 -0.04 -0.04 0.03 0.04 0.03 12 1 0.04 -0.11 -0.16 -0.03 0.24 0.17 0.00 -0.20 -0.08 13 1 0.01 -0.11 -0.14 0.09 0.10 0.22 -0.09 -0.05 -0.17 14 1 -0.10 -0.04 -0.05 0.19 0.11 0.13 -0.15 -0.12 -0.10 15 6 0.02 0.01 0.00 0.00 0.01 0.00 -0.02 -0.08 0.00 16 1 -0.09 -0.08 0.02 0.01 -0.01 0.02 0.13 0.22 -0.14 17 1 -0.08 -0.06 0.00 0.02 -0.03 -0.02 0.13 0.26 0.10 18 1 0.02 -0.09 0.01 0.00 -0.02 -0.01 -0.02 0.28 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 0.01 0.01 -0.03 0.01 0.05 -0.01 0.01 0.03 22 8 -0.01 0.00 -0.03 -0.01 0.00 -0.04 0.00 0.00 -0.02 23 1 0.53 -0.04 0.20 0.68 -0.07 0.25 0.38 -0.04 0.14 43 44 45 A A A Frequencies -- 1418.2660 1429.3919 1480.9493 Red. masses -- 1.3186 1.2348 1.0507 Frc consts -- 1.5627 1.4864 1.3578 IR Inten -- 11.3074 10.1639 3.5070 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.04 -0.04 -0.07 0.03 0.02 0.00 2 1 -0.15 0.18 0.09 -0.29 0.25 0.13 -0.39 -0.30 -0.05 3 1 -0.09 0.02 0.15 -0.16 0.05 0.26 -0.06 0.03 -0.36 4 1 -0.01 0.07 0.18 -0.02 0.10 0.35 -0.02 -0.03 0.31 5 6 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.02 0.02 6 6 0.02 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 7 1 -0.06 0.23 0.02 0.05 -0.06 -0.02 -0.01 0.00 0.00 8 6 0.02 0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.04 0.03 -0.03 0.01 0.01 -0.01 -0.01 0.02 0.01 10 1 -0.10 -0.21 -0.01 0.01 0.03 0.00 0.01 -0.01 0.01 11 6 -0.06 -0.08 -0.07 0.00 0.00 -0.01 0.00 0.01 0.00 12 1 0.03 0.45 0.14 0.00 0.05 0.02 -0.03 0.03 0.06 13 1 0.24 0.10 0.36 0.04 0.01 0.04 0.05 -0.05 -0.07 14 1 0.29 0.24 0.19 0.03 0.01 0.03 0.04 -0.10 0.07 15 6 -0.01 -0.05 0.00 0.04 0.10 -0.01 -0.03 0.00 0.02 16 1 0.05 0.15 -0.11 -0.17 -0.33 0.20 0.10 -0.23 0.22 17 1 0.07 0.18 0.08 -0.24 -0.37 -0.12 0.41 -0.13 -0.24 18 1 -0.01 0.17 -0.01 0.04 -0.41 0.08 -0.04 0.25 -0.26 19 8 0.00 -0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.14 0.02 -0.05 0.07 -0.01 0.03 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1489.1251 1491.1353 1497.6513 Red. masses -- 1.0455 1.0477 1.0516 Frc consts -- 1.3659 1.3725 1.3896 IR Inten -- 2.8606 2.7508 4.9523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 1 0.12 -0.13 -0.06 0.05 0.05 0.01 0.09 0.13 0.03 3 1 -0.30 0.09 -0.10 0.01 0.00 0.06 0.13 -0.04 0.15 4 1 0.02 0.32 -0.10 0.01 0.00 -0.04 0.00 -0.10 -0.07 5 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 6 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 7 1 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.04 -0.03 0.01 8 6 -0.02 -0.01 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.00 9 1 0.00 0.00 -0.01 0.00 -0.08 0.01 -0.01 -0.01 0.00 10 1 0.02 0.06 0.02 -0.01 0.04 0.00 0.03 0.06 0.02 11 6 -0.02 0.01 0.02 0.01 -0.05 0.02 -0.02 0.02 0.02 12 1 0.21 0.26 -0.22 0.23 -0.05 -0.40 0.17 0.25 -0.15 13 1 0.42 -0.08 0.05 -0.13 0.23 0.39 0.45 -0.14 -0.06 14 1 -0.18 -0.21 -0.09 -0.26 0.44 -0.40 -0.15 -0.33 -0.02 15 6 -0.01 0.00 -0.03 -0.01 0.01 0.01 0.01 0.00 0.03 16 1 0.32 0.01 0.10 -0.01 -0.13 0.10 -0.38 -0.07 -0.08 17 1 -0.13 -0.16 -0.04 0.20 -0.06 -0.11 0.21 0.16 0.01 18 1 0.01 0.13 0.34 -0.01 0.09 -0.17 -0.01 -0.13 -0.44 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 0.00 0.01 0.00 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1500.6540 1521.5202 1599.4725 Red. masses -- 1.0594 1.0546 1.0587 Frc consts -- 1.4056 1.4385 1.5958 IR Inten -- 1.9936 11.9654 14.5929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.02 -0.03 0.02 0.00 0.00 0.00 2 1 0.39 0.26 0.03 0.12 -0.24 -0.10 0.01 0.00 0.00 3 1 -0.12 0.03 0.33 -0.50 0.16 -0.18 -0.01 0.00 0.01 4 1 0.04 0.17 -0.33 0.03 0.52 -0.06 0.00 0.00 -0.01 5 6 -0.04 -0.01 0.01 0.02 -0.02 0.03 -0.01 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 7 1 -0.03 0.04 0.02 -0.04 -0.02 0.01 -0.03 0.02 0.02 8 6 0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.05 0.02 9 1 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.21 0.95 -0.20 10 1 -0.02 -0.05 -0.01 0.00 0.00 -0.01 -0.02 0.06 -0.02 11 6 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 12 1 -0.13 -0.06 0.18 -0.06 -0.06 0.07 0.00 -0.05 -0.05 13 1 -0.09 -0.04 -0.11 -0.13 0.05 0.02 -0.01 0.03 0.03 14 1 0.14 -0.04 0.15 0.08 0.11 0.03 -0.02 0.03 -0.02 15 6 -0.02 0.02 0.01 0.02 0.01 0.01 0.00 0.00 0.00 16 1 0.15 -0.23 0.24 -0.34 0.01 -0.13 0.00 -0.01 0.00 17 1 0.29 -0.19 -0.23 0.03 0.18 0.09 0.01 0.01 0.00 18 1 -0.02 0.24 -0.13 0.01 -0.21 -0.26 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3016.0831 3029.5815 3067.0667 Red. masses -- 1.0828 1.0450 1.0371 Frc consts -- 5.8036 5.6509 5.7481 IR Inten -- 15.7117 18.9570 7.4041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 2 1 -0.01 0.02 -0.04 0.00 0.01 -0.01 0.11 -0.22 0.51 3 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.12 0.33 -0.02 4 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.50 0.00 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.23 -0.05 0.96 0.03 -0.01 0.12 0.01 0.00 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.04 -0.01 -0.04 0.00 0.00 0.00 12 1 -0.09 0.04 -0.05 0.70 -0.25 0.40 0.02 -0.01 0.01 13 1 -0.01 -0.03 0.02 0.07 0.30 -0.19 0.00 0.00 0.00 14 1 0.04 -0.01 -0.04 -0.27 0.08 0.25 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.13 0.19 17 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.12 0.14 -0.28 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.35 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3070.5117 3101.7707 3128.7706 Red. masses -- 1.0367 1.0898 1.0926 Frc consts -- 5.7588 6.1776 6.3016 IR Inten -- 21.0366 11.6064 5.9622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.07 0.14 -0.33 0.01 -0.01 0.03 0.00 0.01 -0.02 3 1 -0.08 -0.22 0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 4 1 0.32 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 -0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.07 -0.02 -0.08 -0.45 0.12 0.56 11 6 0.00 0.00 0.00 0.06 -0.06 0.00 -0.02 -0.04 0.05 12 1 -0.01 0.00 -0.01 -0.41 0.14 -0.24 -0.09 0.02 -0.03 13 1 0.00 0.00 0.00 0.12 0.40 -0.24 0.12 0.48 -0.29 14 1 -0.01 0.00 0.01 -0.49 0.14 0.50 0.24 -0.08 -0.23 15 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 0.21 0.31 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.19 0.20 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.55 0.00 -0.02 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.5896 3142.8346 3146.5931 Red. masses -- 1.1029 1.0952 1.1026 Frc consts -- 6.4094 6.3736 6.4319 IR Inten -- 1.4697 23.8898 21.7703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.05 0.00 0.01 -0.01 -0.03 0.01 -0.03 2 1 0.10 -0.23 0.53 0.02 -0.04 0.10 0.06 -0.13 0.30 3 1 -0.02 -0.02 -0.01 -0.02 -0.06 0.00 -0.02 -0.04 0.00 4 1 0.64 0.00 0.09 0.06 0.00 0.01 0.32 0.00 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.01 8 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.02 -0.08 -0.41 0.11 0.52 -0.02 0.01 0.03 11 6 -0.01 -0.01 0.01 0.04 0.03 -0.05 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 13 1 0.02 0.08 -0.05 -0.11 -0.46 0.27 -0.01 -0.02 0.01 14 1 0.06 -0.02 -0.06 -0.32 0.10 0.32 -0.01 0.00 0.01 15 6 0.04 -0.01 0.02 0.01 0.00 0.01 -0.07 0.02 -0.04 16 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 17 1 -0.12 0.14 -0.28 -0.03 0.04 -0.07 0.22 -0.26 0.53 18 1 -0.31 0.00 0.02 -0.08 0.00 0.00 0.61 0.01 -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 61 62 63 A A A Frequencies -- 3167.5530 3168.5448 3840.3208 Red. masses -- 1.1019 1.0998 1.0684 Frc consts -- 6.5137 6.5055 9.2834 IR Inten -- 8.6190 11.0759 47.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.08 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.06 0.09 -0.24 0.00 0.00 0.00 3 1 0.01 0.04 0.00 0.30 0.85 -0.03 0.00 0.00 0.00 4 1 0.02 0.00 0.00 0.31 -0.02 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.05 0.02 0.05 0.00 0.00 0.00 15 6 0.04 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 0.48 0.69 0.01 -0.02 -0.03 0.00 0.00 0.00 17 1 0.13 -0.15 0.27 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.29 0.00 0.00 0.03 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 0.00 -0.06 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.07 0.91 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 1202.438921514.527862055.67319 X 0.98350 0.17720 -0.03645 Y -0.17624 0.98395 0.02798 Z 0.04082 -0.02109 0.99894 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07203 0.05719 0.04213 Rotational constants (GHZ): 1.50090 1.19162 0.87793 1 imaginary frequencies ignored. Zero-point vibrational energy 491559.9 (Joules/Mol) 117.48565 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.06 153.73 207.20 255.40 273.84 (Kelvin) 300.64 321.03 347.87 387.87 422.23 441.19 520.85 536.28 569.49 632.29 773.05 807.27 860.77 928.78 1097.74 1223.99 1277.73 1318.51 1374.82 1387.42 1444.61 1481.64 1523.41 1545.00 1563.27 1625.51 1644.81 1682.38 1748.73 1771.92 1834.55 1874.06 1904.89 2004.25 2025.36 2030.91 2040.57 2056.57 2130.75 2142.52 2145.41 2154.78 2159.10 2189.13 2301.28 4339.47 4358.89 4412.82 4417.78 4462.75 4501.60 4518.60 4521.83 4527.24 4557.40 4558.82 5525.36 Zero-point correction= 0.187225 (Hartree/Particle) Thermal correction to Energy= 0.198924 Thermal correction to Enthalpy= 0.199868 Thermal correction to Gibbs Free Energy= 0.150064 Sum of electronic and zero-point Energies= -536.949282 Sum of electronic and thermal Energies= -536.937583 Sum of electronic and thermal Enthalpies= -536.936639 Sum of electronic and thermal Free Energies= -536.986443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.827 43.515 104.821 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.705 Vibrational 123.049 37.554 32.830 Vibration 1 0.597 1.971 4.288 Vibration 2 0.606 1.944 3.325 Vibration 3 0.616 1.909 2.750 Vibration 4 0.628 1.870 2.354 Vibration 5 0.634 1.853 2.225 Vibration 6 0.642 1.827 2.053 Vibration 7 0.649 1.806 1.934 Vibration 8 0.658 1.776 1.790 Vibration 9 0.674 1.729 1.599 Vibration 10 0.688 1.686 1.454 Vibration 11 0.697 1.661 1.380 Vibration 12 0.736 1.551 1.113 Vibration 13 0.744 1.528 1.069 Vibration 14 0.763 1.479 0.978 Vibration 15 0.799 1.384 0.828 Vibration 16 0.892 1.168 0.571 Vibration 17 0.917 1.116 0.522 Vibration 18 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.944696D-69 -69.024708 -158.935263 Total V=0 0.123813D+18 17.092766 39.357548 Vib (Bot) 0.953187D-83 -83.020822 -191.162507 Vib (Bot) 1 0.315670D+01 0.499233 1.149527 Vib (Bot) 2 0.191811D+01 0.282874 0.651342 Vib (Bot) 3 0.141041D+01 0.149346 0.343882 Vib (Bot) 4 0.113245D+01 0.054018 0.124382 Vib (Bot) 5 0.105144D+01 0.021783 0.050156 Vib (Bot) 6 0.950923D+00 -0.021855 -0.050322 Vib (Bot) 7 0.885330D+00 -0.052895 -0.121795 Vib (Bot) 8 0.810320D+00 -0.091343 -0.210326 Vib (Bot) 9 0.717032D+00 -0.144462 -0.332635 Vib (Bot) 10 0.650399D+00 -0.186820 -0.430170 Vib (Bot) 11 0.617853D+00 -0.209114 -0.481504 Vib (Bot) 12 0.505635D+00 -0.296163 -0.681940 Vib (Bot) 13 0.487530D+00 -0.311999 -0.718404 Vib (Bot) 14 0.451672D+00 -0.345176 -0.794798 Vib (Bot) 15 0.393537D+00 -0.405014 -0.932580 Vib (Bot) 16 0.295629D+00 -0.529253 -1.218651 Vib (Bot) 17 0.276714D+00 -0.557968 -1.284769 Vib (Bot) 18 0.250033D+00 -0.602003 -1.386163 Vib (V=0) 0.124926D+04 3.096652 7.130305 Vib (V=0) 1 0.369605D+01 0.567738 1.307265 Vib (V=0) 2 0.248221D+01 0.394838 0.909149 Vib (V=0) 3 0.199642D+01 0.300251 0.691354 Vib (V=0) 4 0.173792D+01 0.240029 0.552688 Vib (V=0) 5 0.166427D+01 0.221223 0.509385 Vib (V=0) 6 0.157436D+01 0.197105 0.453850 Vib (V=0) 7 0.151676D+01 0.180918 0.416579 Vib (V=0) 8 0.145217D+01 0.162016 0.373056 Vib (V=0) 9 0.137415D+01 0.138034 0.317834 Vib (V=0) 10 0.132038D+01 0.120698 0.277917 Vib (V=0) 11 0.129482D+01 0.112210 0.258374 Vib (V=0) 12 0.121110D+01 0.083181 0.191531 Vib (V=0) 13 0.119834D+01 0.078582 0.180941 Vib (V=0) 14 0.117380D+01 0.069595 0.160247 Vib (V=0) 15 0.113630D+01 0.055491 0.127773 Vib (V=0) 16 0.108086D+01 0.033769 0.077755 Vib (V=0) 17 0.107146D+01 0.029977 0.069026 Vib (V=0) 18 0.105903D+01 0.024909 0.057355 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.692618D+06 5.840494 13.448233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001073 0.000000990 -0.000001470 2 1 0.000000636 0.000000309 -0.000000162 3 1 -0.000006830 -0.000003346 -0.000000597 4 1 0.000000278 -0.000001279 0.000000317 5 6 -0.000002676 0.000001851 -0.000001241 6 6 0.000000727 -0.000001166 0.000004919 7 1 0.000002554 -0.000003798 -0.000000024 8 6 -0.000006736 0.000000335 -0.000006385 9 1 0.000001882 -0.000000200 0.000001521 10 1 0.000003972 -0.000001437 0.000001658 11 6 -0.000002757 0.000002281 0.000001253 12 1 0.000000020 0.000000473 0.000000063 13 1 0.000000001 -0.000000389 0.000000464 14 1 0.000006241 0.000000528 -0.000000769 15 6 0.000000052 -0.000000072 0.000001483 16 1 0.000000180 0.000000572 -0.000000802 17 1 0.000000310 -0.000000148 -0.000000756 18 1 0.000000664 -0.000000189 -0.000000039 19 8 0.000002937 0.000004866 0.000001260 20 8 0.000003017 -0.000006741 0.000002399 21 8 0.000003077 0.000005536 -0.000003465 22 8 -0.000005377 0.000000371 -0.000000166 23 1 -0.000001098 0.000000652 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006830 RMS 0.000002619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013506 RMS 0.000003703 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17799 0.00166 0.00217 0.00270 0.00426 Eigenvalues --- 0.00490 0.01089 0.01308 0.02689 0.03246 Eigenvalues --- 0.04152 0.04388 0.04451 0.04486 0.04662 Eigenvalues --- 0.05079 0.05626 0.05770 0.06519 0.06689 Eigenvalues --- 0.07710 0.08283 0.09957 0.11938 0.12134 Eigenvalues --- 0.12475 0.12699 0.13467 0.14211 0.14446 Eigenvalues --- 0.14983 0.15329 0.15790 0.17574 0.18896 Eigenvalues --- 0.19157 0.19465 0.23566 0.25118 0.26532 Eigenvalues --- 0.26936 0.28373 0.29214 0.29725 0.31473 Eigenvalues --- 0.32253 0.33168 0.33779 0.34186 0.34256 Eigenvalues --- 0.34380 0.34548 0.34615 0.34801 0.34921 Eigenvalues --- 0.35164 0.35382 0.35637 0.43751 0.52883 Eigenvalues --- 0.57071 0.71270 1.41836 Eigenvectors required to have negative eigenvalues: R13 R20 A14 D35 A11 1 -0.94240 0.17266 0.07168 0.07156 0.07122 D46 A34 D42 D44 D34 1 0.06363 0.06060 0.05935 -0.05741 -0.04979 Angle between quadratic step and forces= 79.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025018 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R2 2.05290 -0.00001 0.00000 -0.00001 -0.00001 2.05289 R3 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R4 2.88020 0.00000 0.00000 -0.00001 -0.00001 2.88020 R5 2.95496 0.00000 0.00000 0.00001 0.00001 2.95497 R6 2.87249 0.00000 0.00000 0.00001 0.00001 2.87250 R7 2.69812 -0.00001 0.00000 0.00000 0.00000 2.69812 R8 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R9 2.85421 0.00000 0.00000 0.00000 0.00000 2.85421 R10 2.67936 0.00000 0.00000 0.00000 0.00000 2.67937 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.83768 0.00000 0.00000 0.00000 0.00000 2.83768 R13 2.22181 0.00000 0.00000 -0.00005 -0.00005 2.22176 R14 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 R15 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R16 2.05983 -0.00001 0.00000 -0.00002 -0.00002 2.05982 R17 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R18 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R19 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R20 2.62083 -0.00001 0.00000 -0.00001 -0.00001 2.62082 R21 2.69493 -0.00001 0.00000 -0.00002 -0.00002 2.69490 R22 1.81793 0.00000 0.00000 0.00000 0.00000 1.81793 A1 1.90177 0.00000 0.00000 0.00002 0.00002 1.90179 A2 1.89728 0.00000 0.00000 -0.00001 -0.00001 1.89727 A3 1.91378 0.00000 0.00000 0.00002 0.00002 1.91380 A4 1.88426 0.00000 0.00000 -0.00002 -0.00002 1.88424 A5 1.96241 0.00000 0.00000 0.00001 0.00001 1.96241 A6 1.90315 0.00000 0.00000 -0.00002 -0.00002 1.90314 A7 1.91961 0.00001 0.00000 0.00008 0.00008 1.91969 A8 1.93274 -0.00001 0.00000 -0.00002 -0.00002 1.93271 A9 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A10 1.95942 0.00000 0.00000 -0.00005 -0.00005 1.95937 A11 1.87383 -0.00001 0.00000 -0.00003 -0.00003 1.87380 A12 1.82734 0.00001 0.00000 0.00001 0.00001 1.82736 A13 1.86614 0.00000 0.00000 0.00004 0.00004 1.86619 A14 1.97086 0.00000 0.00000 0.00002 0.00002 1.97088 A15 1.85904 0.00000 0.00000 -0.00004 -0.00004 1.85899 A16 1.92213 0.00000 0.00000 0.00005 0.00005 1.92218 A17 1.88868 0.00000 0.00000 -0.00001 -0.00001 1.88867 A18 1.95269 0.00000 0.00000 -0.00006 -0.00006 1.95263 A19 1.96015 0.00000 0.00000 -0.00003 -0.00003 1.96013 A20 2.06800 0.00001 0.00000 0.00004 0.00004 2.06804 A21 1.99935 -0.00001 0.00000 -0.00005 -0.00005 1.99930 A22 1.91997 0.00000 0.00000 -0.00001 -0.00001 1.91995 A23 1.94430 0.00000 0.00000 -0.00001 -0.00001 1.94429 A24 1.95282 0.00001 0.00000 0.00005 0.00005 1.95287 A25 1.88212 0.00000 0.00000 -0.00002 -0.00002 1.88210 A26 1.87363 0.00000 0.00000 -0.00001 -0.00001 1.87363 A27 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A28 1.93998 0.00000 0.00000 0.00000 0.00000 1.93997 A29 1.91963 0.00000 0.00000 -0.00001 -0.00001 1.91962 A30 1.90767 0.00000 0.00000 0.00001 0.00001 1.90768 A31 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A32 1.90518 0.00000 0.00000 0.00000 0.00000 1.90519 A33 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A34 1.91583 -0.00001 0.00000 0.00001 0.00001 1.91585 A35 1.74685 0.00000 0.00000 0.00004 0.00004 1.74689 A36 1.87006 0.00000 0.00000 0.00000 0.00000 1.87005 A37 1.76781 0.00000 0.00000 0.00000 0.00000 1.76781 D1 -1.18789 0.00000 0.00000 0.00059 0.00059 -1.18730 D2 0.98798 0.00000 0.00000 0.00057 0.00057 0.98855 D3 3.01691 0.00000 0.00000 0.00058 0.00058 3.01749 D4 0.93067 0.00000 0.00000 0.00063 0.00063 0.93131 D5 3.10654 0.00000 0.00000 0.00062 0.00062 3.10716 D6 -1.14771 0.00000 0.00000 0.00062 0.00062 -1.14709 D7 3.01982 0.00000 0.00000 0.00061 0.00061 3.02043 D8 -1.08749 0.00000 0.00000 0.00059 0.00059 -1.08690 D9 0.94144 0.00000 0.00000 0.00059 0.00059 0.94203 D10 0.76606 0.00000 0.00000 0.00022 0.00022 0.76628 D11 -1.35068 -0.00001 0.00000 0.00012 0.00012 -1.35056 D12 2.78243 0.00000 0.00000 0.00021 0.00021 2.78264 D13 -1.39435 0.00000 0.00000 0.00022 0.00022 -1.39413 D14 2.77209 0.00000 0.00000 0.00012 0.00012 2.77221 D15 0.62201 0.00000 0.00000 0.00021 0.00021 0.62222 D16 2.88977 0.00000 0.00000 0.00025 0.00025 2.89002 D17 0.77302 0.00000 0.00000 0.00015 0.00015 0.77317 D18 -1.37706 0.00000 0.00000 0.00024 0.00024 -1.37682 D19 2.97610 0.00000 0.00000 -0.00004 -0.00004 2.97606 D20 -1.21296 0.00000 0.00000 -0.00005 -0.00005 -1.21301 D21 0.87201 0.00000 0.00000 -0.00005 -0.00005 0.87196 D22 -1.15401 0.00000 0.00000 0.00002 0.00002 -1.15400 D23 0.94011 0.00000 0.00000 0.00001 0.00001 0.94012 D24 3.02509 0.00001 0.00000 0.00001 0.00001 3.02510 D25 0.87326 0.00000 0.00000 -0.00004 -0.00004 0.87322 D26 2.96738 0.00000 0.00000 -0.00005 -0.00005 2.96733 D27 -1.23083 0.00000 0.00000 -0.00005 -0.00005 -1.23088 D28 0.91365 0.00001 0.00000 0.00012 0.00012 0.91377 D29 -1.19170 0.00000 0.00000 0.00004 0.00004 -1.19166 D30 3.00578 0.00000 0.00000 0.00010 0.00010 3.00589 D31 -2.05282 0.00000 0.00000 -0.00027 -0.00027 -2.05308 D32 1.83580 0.00001 0.00000 -0.00020 -0.00020 1.83560 D33 2.14566 0.00000 0.00000 -0.00037 -0.00037 2.14529 D34 -0.24891 0.00000 0.00000 -0.00030 -0.00030 -0.24921 D35 0.04438 0.00000 0.00000 -0.00035 -0.00035 0.04403 D36 -2.35018 0.00000 0.00000 -0.00028 -0.00028 -2.35047 D37 -2.94061 0.00000 0.00000 0.00014 0.00014 -2.94047 D38 -0.93948 0.00000 0.00000 0.00016 0.00016 -0.93932 D39 1.18119 0.00000 0.00000 0.00018 0.00018 1.18137 D40 1.19230 0.00000 0.00000 0.00024 0.00024 1.19253 D41 -3.00477 0.00000 0.00000 0.00020 0.00020 -3.00457 D42 -0.88866 0.00000 0.00000 0.00023 0.00023 -0.88843 D43 -1.18629 0.00000 0.00000 0.00029 0.00029 -1.18599 D44 0.89984 0.00000 0.00000 0.00025 0.00025 0.90009 D45 3.01594 0.00000 0.00000 0.00028 0.00028 3.01623 D46 0.93194 0.00000 0.00000 -0.00005 -0.00005 0.93189 D47 -2.07417 0.00000 0.00000 0.00001 0.00001 -2.07416 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-7.674938D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5241 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5637 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5201 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4278 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0965 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5104 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4179 -DE/DX = 0.0 ! ! R11 R(8,10) 1.087 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5016 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1757 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0945 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,14) 1.09 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0864 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3869 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4261 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9633 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7062 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6517 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9599 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.4376 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.0426 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.9855 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7376 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.6573 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2663 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.3627 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.6991 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9222 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.9222 -DE/DX = 0.0 ! ! A15 A(5,6,21) 106.5149 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.1301 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.2134 -DE/DX = 0.0 ! ! A18 A(8,6,21) 111.8811 -DE/DX = 0.0 ! ! A19 A(6,8,10) 112.3084 -DE/DX = 0.0 ! ! A20 A(6,8,11) 118.4878 -DE/DX = 0.0 ! ! A21 A(10,8,11) 114.5542 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.006 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.4001 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.8886 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.8377 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3513 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.1847 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.1526 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.9864 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.3015 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.3417 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.159 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.8592 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.7693 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.0873 -DE/DX = 0.0 ! ! A36 A(6,21,22) 107.1464 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.2882 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -68.0611 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 56.607 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 172.856 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.3237 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 177.9919 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.7591 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.0232 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -62.3087 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 53.9403 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 43.8923 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -77.3882 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 159.4213 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -79.8905 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 158.829 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 35.6385 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 165.5714 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 44.291 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -78.8996 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 170.5178 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -69.4977 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 49.9626 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -66.12 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 53.8645 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.3248 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 50.0339 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 170.0184 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -70.5213 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 52.3482 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -68.2792 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 172.2187 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -117.6178 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 105.1836 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 122.9371 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) -14.2615 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 2.543 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -134.6557 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -168.4844 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -53.8284 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 67.6771 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 68.3135 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -172.1604 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -50.9165 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -67.9692 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 51.5569 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 172.8008 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) 53.3961 -DE/DX = 0.0 ! ! 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Job cpu time: 4 days 19 hours 22 minutes 48.4 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 10:39:57 2017.