Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496736/Gau-83186.inp" -scrdir="/scratch/9496736/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 83211. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r025-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M025 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.30196 1.62282 -1.2157 6 -2.43268 1.2371 -0.19969 1 -2.03131 1.96886 0.50925 1 -3.50862 1.15311 -0.00445 6 -1.75547 -0.13461 -0.05566 6 -0.27008 -0.09708 -0.46688 1 -0.23179 0.18659 -1.52641 1 0.1151 -1.12068 -0.40548 6 0.6305 0.84527 0.34399 1 0.60199 0.5991 1.41227 1 0.28556 1.88266 0.25272 6 2.0813 0.82755 -0.11282 1 2.18834 0.95833 -1.19402 1 2.69103 1.57194 0.4073 6 -1.94774 -0.69639 1.36123 1 -1.51843 -0.03811 2.12358 1 -1.48103 -1.68232 1.44737 1 -3.01566 -0.80205 1.58853 8 -2.33458 -1.04889 -1.01111 1 -3.27349 -1.15891 -0.80739 8 2.64268 -0.48485 0.21867 8 3.89756 -0.59531 -0.18364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0967 estimate D2E/DX2 ! ! R4 R(2,5) 1.5365 estimate D2E/DX2 ! ! R5 R(5,6) 1.5417 estimate D2E/DX2 ! ! R6 R(5,15) 1.5363 estimate D2E/DX2 ! ! R7 R(5,19) 1.4437 estimate D2E/DX2 ! ! R8 R(6,7) 1.0975 estimate D2E/DX2 ! ! R9 R(6,8) 1.0954 estimate D2E/DX2 ! ! R10 R(6,9) 1.5351 estimate D2E/DX2 ! ! R11 R(9,10) 1.0966 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.5211 estimate D2E/DX2 ! ! R14 R(12,13) 1.0943 estimate D2E/DX2 ! ! R15 R(12,14) 1.0938 estimate D2E/DX2 ! ! R16 R(12,21) 1.4654 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0942 estimate D2E/DX2 ! ! R19 R(15,18) 1.0969 estimate D2E/DX2 ! ! R20 R(19,20) 0.967 estimate D2E/DX2 ! ! R21 R(21,22) 1.3224 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7635 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0228 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.423 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.188 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.9826 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3239 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.2038 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.9616 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.0585 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.0541 estimate D2E/DX2 ! ! A11 A(6,5,19) 103.0249 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.1842 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.3019 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5231 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.0578 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4614 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.3172 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.7386 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.1923 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.614 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.1884 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5673 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.3442 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.6146 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.8673 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.3918 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.9312 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.5091 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.0411 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.7613 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.9155 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.409 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.376 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6431 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.1784 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.1883 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7904 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6852 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.5612 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.2347 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.9266 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.8019 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.4023 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.7103 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.9004 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.8954 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.4126 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -61.761 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -175.9404 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 60.7865 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 172.6295 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 58.45 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -64.8231 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 55.3954 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -58.7841 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 177.9428 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.0759 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.7701 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.201 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.2114 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.9427 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.5118 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 179.6908 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 58.5367 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.0324 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.6007 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 178.0395 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.7947 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 57.5729 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -60.6294 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 179.8018 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 179.0536 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 60.8513 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.7175 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -64.5362 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 177.2615 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 57.6927 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 50.0242 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 174.4791 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -68.0597 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 173.8285 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -61.7166 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 55.7446 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -71.8137 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 52.6412 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 170.1024 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 178.158 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 56.3969 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -60.8037 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.301956 1.622817 -1.215695 2 6 0 -2.432684 1.237102 -0.199689 3 1 0 -2.031311 1.968863 0.509247 4 1 0 -3.508620 1.153108 -0.004447 5 6 0 -1.755468 -0.134612 -0.055661 6 6 0 -0.270082 -0.097080 -0.466878 7 1 0 -0.231786 0.186592 -1.526413 8 1 0 0.115101 -1.120684 -0.405477 9 6 0 0.630504 0.845272 0.343991 10 1 0 0.601990 0.599104 1.412266 11 1 0 0.285556 1.882656 0.252717 12 6 0 2.081304 0.827550 -0.112815 13 1 0 2.188336 0.958333 -1.194022 14 1 0 2.691032 1.571941 0.407304 15 6 0 -1.947736 -0.696392 1.361226 16 1 0 -1.518432 -0.038110 2.123578 17 1 0 -1.481025 -1.682317 1.447370 18 1 0 -3.015656 -0.802051 1.588533 19 8 0 -2.334577 -1.048885 -1.011109 20 1 0 -3.273487 -1.158910 -0.807391 21 8 0 2.642675 -0.484852 0.218671 22 8 0 3.897556 -0.595310 -0.183639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094593 0.000000 3 H 1.780006 1.095064 0.000000 4 H 1.773073 1.096728 1.764024 0.000000 5 C 2.175519 1.536543 2.195408 2.175865 0.000000 6 C 2.765372 2.555050 2.884938 3.502134 1.541713 7 H 2.538679 2.776278 3.249414 3.740077 2.141936 8 H 3.745052 3.477458 3.871577 4.296779 2.143301 9 C 3.411234 3.135640 2.893964 4.165155 2.610126 10 H 4.048095 3.494952 3.102573 4.383048 2.872413 11 H 2.986464 2.830237 2.332619 3.872227 2.886217 12 C 4.589310 4.533362 4.313138 5.600445 3.955988 13 H 4.539243 4.735001 4.661300 5.823086 4.247821 14 H 5.250395 5.170399 4.740091 6.227411 4.785188 15 C 3.484928 2.531804 2.799364 2.778862 1.536272 16 H 3.810949 2.803496 2.626224 3.147751 2.194215 17 H 4.323165 3.484461 3.809725 3.776049 2.174813 18 H 3.775321 2.774120 3.132373 2.569678 2.176447 19 O 2.679722 2.427708 3.392677 2.690821 1.443656 20 H 2.974658 2.610962 3.613793 2.458746 1.979562 21 O 5.563187 5.375818 5.286899 6.369547 4.420587 22 O 6.664771 6.590139 6.496656 7.611867 5.673209 6 7 8 9 10 6 C 0.000000 7 H 1.097520 0.000000 8 H 1.095400 1.756644 0.000000 9 C 1.535119 2.162363 2.166178 0.000000 10 H 2.185489 3.082399 2.549298 1.096642 0.000000 11 H 2.178510 2.511888 3.079338 1.097035 1.758462 12 C 2.551336 2.785583 2.783383 1.521120 2.136921 13 H 2.772446 2.561847 3.040135 2.192056 3.072178 14 H 3.509704 3.768464 3.813956 2.185825 2.514052 15 C 2.552579 3.473126 2.748920 3.171564 2.860423 16 H 2.876164 3.876646 3.199456 2.926640 2.325553 17 H 2.764725 3.727842 2.509201 3.473429 3.089509 18 H 3.501410 4.293045 3.725486 4.190112 3.883512 19 O 2.337576 2.492724 2.524454 3.770389 4.148740 20 H 3.203728 3.402839 3.412554 4.536912 4.799668 21 O 3.017366 3.429093 2.680014 2.415319 2.600774 22 O 4.206859 4.412015 3.825205 3.609335 3.851531 11 12 13 14 15 11 H 0.000000 12 C 2.114609 0.000000 13 H 2.562811 1.094335 0.000000 14 H 2.430382 1.093805 1.787026 0.000000 15 C 3.587182 4.552841 5.135611 5.251045 0.000000 16 H 3.231692 4.325381 5.073411 4.822598 1.094905 17 H 4.154159 4.628585 5.235857 5.392401 1.094207 18 H 4.459827 5.615086 6.158173 6.292649 1.096944 19 O 4.129926 4.881388 4.951679 5.842719 2.429377 20 H 4.800181 5.753455 5.870580 6.671470 2.583493 21 O 3.340997 1.465408 2.070002 2.065991 4.735193 22 O 4.401962 2.308315 2.521133 2.549881 6.046839 16 17 18 19 20 16 H 0.000000 17 H 1.778222 0.000000 18 H 1.763961 1.774792 0.000000 19 O 3.393232 2.678415 2.698691 0.000000 20 H 3.595412 2.927597 2.436037 0.967036 0.000000 21 O 4.598158 4.466377 5.830424 5.157861 6.042196 22 O 5.913260 5.724588 7.139736 6.303167 7.220150 21 22 21 O 0.000000 22 O 1.322415 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.301956 1.622817 -1.215695 2 6 0 -2.432684 1.237102 -0.199689 3 1 0 -2.031311 1.968863 0.509247 4 1 0 -3.508620 1.153108 -0.004447 5 6 0 -1.755468 -0.134612 -0.055661 6 6 0 -0.270082 -0.097080 -0.466878 7 1 0 -0.231786 0.186592 -1.526413 8 1 0 0.115101 -1.120684 -0.405477 9 6 0 0.630504 0.845272 0.343991 10 1 0 0.601990 0.599104 1.412266 11 1 0 0.285556 1.882656 0.252717 12 6 0 2.081304 0.827550 -0.112815 13 1 0 2.188336 0.958333 -1.194022 14 1 0 2.691032 1.571941 0.407304 15 6 0 -1.947736 -0.696392 1.361226 16 1 0 -1.518432 -0.038110 2.123578 17 1 0 -1.481025 -1.682317 1.447370 18 1 0 -3.015656 -0.802051 1.588533 19 8 0 -2.334577 -1.048885 -1.011109 20 1 0 -3.273487 -1.158910 -0.807391 21 8 0 2.642675 -0.484852 0.218671 22 8 0 3.897556 -0.595310 -0.183639 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3289759 0.6536455 0.6309683 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 478.0005653965 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 477.9861285859 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.043516874 A.U. after 19 cycles NFock= 19 Conv=0.56D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37182 -19.32320 -19.25400 -10.35655 -10.35575 Alpha occ. eigenvalues -- -10.30724 -10.29058 -10.28496 -10.28383 -1.29156 Alpha occ. eigenvalues -- -1.12554 -0.98883 -0.91053 -0.85845 -0.79816 Alpha occ. eigenvalues -- -0.78866 -0.72252 -0.65946 -0.61602 -0.60869 Alpha occ. eigenvalues -- -0.58876 -0.56953 -0.55692 -0.54635 -0.52141 Alpha occ. eigenvalues -- -0.50845 -0.50597 -0.47683 -0.47071 -0.44932 Alpha occ. eigenvalues -- -0.44417 -0.44035 -0.42964 -0.40525 -0.36980 Alpha occ. eigenvalues -- -0.36814 -0.36495 Alpha virt. eigenvalues -- 0.02465 0.03201 0.03694 0.04151 0.05026 Alpha virt. eigenvalues -- 0.05266 0.05660 0.06058 0.06185 0.07485 Alpha virt. eigenvalues -- 0.07894 0.08199 0.08612 0.09651 0.10718 Alpha virt. eigenvalues -- 0.11134 0.11276 0.11775 0.12181 0.12285 Alpha virt. eigenvalues -- 0.13040 0.13230 0.13590 0.13732 0.14118 Alpha virt. eigenvalues -- 0.14701 0.14830 0.14951 0.15726 0.16600 Alpha virt. eigenvalues -- 0.16940 0.17309 0.17648 0.18245 0.18849 Alpha virt. eigenvalues -- 0.19692 0.20090 0.20452 0.21189 0.21511 Alpha virt. eigenvalues -- 0.21945 0.22119 0.22843 0.23117 0.23275 Alpha virt. eigenvalues -- 0.23856 0.24376 0.25057 0.25812 0.26267 Alpha virt. eigenvalues -- 0.26645 0.27045 0.27409 0.27835 0.28012 Alpha virt. eigenvalues -- 0.28532 0.29773 0.30085 0.30267 0.30403 Alpha virt. eigenvalues -- 0.31309 0.31533 0.31771 0.32386 0.33023 Alpha virt. eigenvalues -- 0.33565 0.33824 0.34253 0.34934 0.35264 Alpha virt. eigenvalues -- 0.36008 0.36214 0.36551 0.37078 0.37638 Alpha virt. eigenvalues -- 0.38000 0.38500 0.38716 0.39201 0.39776 Alpha virt. eigenvalues -- 0.40097 0.40171 0.40817 0.41137 0.41453 Alpha virt. eigenvalues -- 0.41886 0.42217 0.43223 0.43520 0.43808 Alpha virt. eigenvalues -- 0.44108 0.44590 0.44984 0.45694 0.45810 Alpha virt. eigenvalues -- 0.46705 0.47332 0.47608 0.48033 0.48628 Alpha virt. eigenvalues -- 0.48807 0.49293 0.50249 0.50401 0.51010 Alpha virt. eigenvalues -- 0.51146 0.51931 0.52291 0.52533 0.53353 Alpha virt. eigenvalues -- 0.53923 0.54342 0.54917 0.55328 0.55826 Alpha virt. eigenvalues -- 0.56602 0.56866 0.57926 0.58608 0.59006 Alpha virt. eigenvalues -- 0.59592 0.59896 0.60255 0.60558 0.61042 Alpha virt. eigenvalues -- 0.61921 0.62628 0.62975 0.63838 0.64885 Alpha virt. eigenvalues -- 0.65536 0.65886 0.66089 0.67244 0.67977 Alpha virt. eigenvalues -- 0.68420 0.68848 0.69734 0.70824 0.71608 Alpha virt. eigenvalues -- 0.71755 0.72311 0.72883 0.74050 0.74332 Alpha virt. eigenvalues -- 0.74837 0.74998 0.76160 0.76661 0.77521 Alpha virt. eigenvalues -- 0.78163 0.78770 0.79136 0.80052 0.80685 Alpha virt. eigenvalues -- 0.81366 0.81854 0.82420 0.83039 0.83561 Alpha virt. eigenvalues -- 0.84428 0.84624 0.84788 0.85486 0.86042 Alpha virt. eigenvalues -- 0.86449 0.87285 0.87475 0.88591 0.88843 Alpha virt. eigenvalues -- 0.89149 0.89663 0.90567 0.90915 0.91636 Alpha virt. eigenvalues -- 0.92369 0.92777 0.93344 0.93801 0.94182 Alpha virt. eigenvalues -- 0.95021 0.95193 0.95573 0.97067 0.97611 Alpha virt. eigenvalues -- 0.98295 0.98614 0.99463 0.99733 1.00131 Alpha virt. eigenvalues -- 1.01268 1.01592 1.02080 1.03141 1.03809 Alpha virt. eigenvalues -- 1.04189 1.04830 1.05635 1.05742 1.05967 Alpha virt. eigenvalues -- 1.06574 1.06915 1.08068 1.09059 1.09319 Alpha virt. eigenvalues -- 1.10315 1.10471 1.11263 1.12441 1.12728 Alpha virt. eigenvalues -- 1.13446 1.14156 1.14880 1.15441 1.15878 Alpha virt. eigenvalues -- 1.16187 1.16536 1.17165 1.18524 1.19390 Alpha virt. eigenvalues -- 1.20010 1.20890 1.21226 1.21724 1.22344 Alpha virt. eigenvalues -- 1.23357 1.24645 1.25053 1.26473 1.26622 Alpha virt. eigenvalues -- 1.27261 1.27676 1.28765 1.29475 1.29985 Alpha virt. eigenvalues -- 1.31646 1.32768 1.33340 1.34005 1.34161 Alpha virt. eigenvalues -- 1.35262 1.35509 1.36323 1.36467 1.37871 Alpha virt. eigenvalues -- 1.38412 1.39141 1.40940 1.41135 1.41930 Alpha virt. eigenvalues -- 1.42292 1.43289 1.43775 1.44474 1.45111 Alpha virt. eigenvalues -- 1.45757 1.46869 1.47466 1.48137 1.48277 Alpha virt. eigenvalues -- 1.49505 1.50232 1.51618 1.52669 1.52890 Alpha virt. eigenvalues -- 1.53481 1.54607 1.54753 1.55498 1.55941 Alpha virt. eigenvalues -- 1.56928 1.57800 1.58094 1.58526 1.59951 Alpha virt. eigenvalues -- 1.60055 1.60821 1.60975 1.61262 1.62035 Alpha virt. eigenvalues -- 1.62516 1.63107 1.63397 1.64431 1.64980 Alpha virt. eigenvalues -- 1.65857 1.66808 1.67495 1.68196 1.68764 Alpha virt. eigenvalues -- 1.68954 1.69276 1.70770 1.71505 1.72278 Alpha virt. eigenvalues -- 1.73262 1.74160 1.75264 1.76204 1.76523 Alpha virt. eigenvalues -- 1.77132 1.77918 1.78331 1.78829 1.79626 Alpha virt. eigenvalues -- 1.81246 1.81670 1.82125 1.82707 1.83805 Alpha virt. eigenvalues -- 1.84390 1.85642 1.85843 1.86322 1.87446 Alpha virt. eigenvalues -- 1.88649 1.90318 1.90689 1.91817 1.92117 Alpha virt. eigenvalues -- 1.93433 1.93765 1.94232 1.94521 1.95718 Alpha virt. eigenvalues -- 1.97037 1.97984 1.98477 1.99305 2.01185 Alpha virt. eigenvalues -- 2.01886 2.02455 2.03391 2.04111 2.04591 Alpha virt. eigenvalues -- 2.05247 2.06373 2.07755 2.08400 2.09270 Alpha virt. eigenvalues -- 2.10243 2.10962 2.12447 2.12526 2.13845 Alpha virt. eigenvalues -- 2.14810 2.15150 2.16026 2.16770 2.17274 Alpha virt. eigenvalues -- 2.18280 2.18620 2.19639 2.20915 2.22459 Alpha virt. eigenvalues -- 2.23192 2.24493 2.25187 2.26313 2.27426 Alpha virt. eigenvalues -- 2.28753 2.30598 2.31391 2.32070 2.32616 Alpha virt. eigenvalues -- 2.33542 2.34726 2.35920 2.36820 2.37204 Alpha virt. eigenvalues -- 2.37420 2.40246 2.41249 2.42862 2.43538 Alpha virt. eigenvalues -- 2.45531 2.47541 2.49742 2.50207 2.50983 Alpha virt. eigenvalues -- 2.53716 2.55101 2.55578 2.57037 2.59426 Alpha virt. eigenvalues -- 2.60224 2.61707 2.62303 2.65150 2.66365 Alpha virt. eigenvalues -- 2.68742 2.70474 2.71815 2.74355 2.75099 Alpha virt. eigenvalues -- 2.77271 2.79708 2.80227 2.82447 2.84273 Alpha virt. eigenvalues -- 2.87718 2.91314 2.94270 2.95346 2.96768 Alpha virt. eigenvalues -- 2.97937 3.01399 3.02984 3.04381 3.04799 Alpha virt. eigenvalues -- 3.07287 3.08777 3.09776 3.18106 3.19591 Alpha virt. eigenvalues -- 3.22762 3.24023 3.25694 3.26130 3.26975 Alpha virt. eigenvalues -- 3.27799 3.29632 3.31437 3.32578 3.33632 Alpha virt. eigenvalues -- 3.36869 3.37016 3.38967 3.39647 3.41287 Alpha virt. eigenvalues -- 3.43334 3.44144 3.44849 3.46199 3.46954 Alpha virt. eigenvalues -- 3.48193 3.49250 3.50302 3.51187 3.52346 Alpha virt. eigenvalues -- 3.53660 3.54549 3.54973 3.56720 3.57249 Alpha virt. eigenvalues -- 3.60394 3.60876 3.61589 3.61921 3.62278 Alpha virt. eigenvalues -- 3.64758 3.65651 3.66248 3.67727 3.68876 Alpha virt. eigenvalues -- 3.70230 3.70592 3.71227 3.71636 3.73297 Alpha virt. eigenvalues -- 3.73747 3.75803 3.76641 3.77774 3.78979 Alpha virt. eigenvalues -- 3.79838 3.81120 3.81753 3.82981 3.84105 Alpha virt. eigenvalues -- 3.84466 3.85822 3.87078 3.87446 3.88131 Alpha virt. eigenvalues -- 3.89977 3.91939 3.92661 3.93856 3.94187 Alpha virt. eigenvalues -- 3.95591 3.97021 3.97890 4.00480 4.01165 Alpha virt. eigenvalues -- 4.02020 4.03945 4.04379 4.05533 4.06292 Alpha virt. eigenvalues -- 4.06437 4.08219 4.08876 4.10445 4.12355 Alpha virt. eigenvalues -- 4.13026 4.13678 4.16471 4.17351 4.17821 Alpha virt. eigenvalues -- 4.19026 4.20369 4.21942 4.23374 4.23764 Alpha virt. eigenvalues -- 4.24878 4.25795 4.26603 4.29282 4.30344 Alpha virt. eigenvalues -- 4.33446 4.33901 4.36268 4.38038 4.38675 Alpha virt. eigenvalues -- 4.40471 4.40964 4.42469 4.44575 4.46221 Alpha virt. eigenvalues -- 4.47872 4.48309 4.50084 4.51885 4.53231 Alpha virt. eigenvalues -- 4.53472 4.56197 4.57167 4.57625 4.59013 Alpha virt. eigenvalues -- 4.59717 4.61420 4.62638 4.63681 4.64957 Alpha virt. eigenvalues -- 4.65645 4.65866 4.67683 4.68422 4.69836 Alpha virt. eigenvalues -- 4.70504 4.71833 4.74972 4.75950 4.78437 Alpha virt. eigenvalues -- 4.80008 4.80623 4.81396 4.84004 4.85520 Alpha virt. eigenvalues -- 4.87528 4.87761 4.88736 4.90619 4.91758 Alpha virt. eigenvalues -- 4.95108 4.97124 4.98776 4.99394 5.02401 Alpha virt. eigenvalues -- 5.02612 5.03145 5.05818 5.07853 5.09174 Alpha virt. eigenvalues -- 5.11552 5.11679 5.12498 5.14065 5.14953 Alpha virt. eigenvalues -- 5.15676 5.17202 5.17996 5.19178 5.20255 Alpha virt. eigenvalues -- 5.23323 5.24717 5.25908 5.26386 5.28009 Alpha virt. eigenvalues -- 5.30109 5.30872 5.32150 5.34834 5.35799 Alpha virt. eigenvalues -- 5.37202 5.39028 5.40159 5.41620 5.43995 Alpha virt. eigenvalues -- 5.44209 5.44952 5.46202 5.48798 5.50241 Alpha virt. eigenvalues -- 5.50984 5.57262 5.58547 5.59976 5.62670 Alpha virt. eigenvalues -- 5.64682 5.66905 5.67234 5.72085 5.75358 Alpha virt. eigenvalues -- 5.79477 5.80981 5.82082 5.87108 5.87282 Alpha virt. eigenvalues -- 5.90616 5.92006 5.92732 5.95143 5.96261 Alpha virt. eigenvalues -- 5.97262 5.99307 6.01054 6.05408 6.07960 Alpha virt. eigenvalues -- 6.11459 6.13533 6.16975 6.19192 6.19896 Alpha virt. eigenvalues -- 6.23139 6.32674 6.37470 6.40013 6.45455 Alpha virt. eigenvalues -- 6.50378 6.51695 6.56445 6.57033 6.60514 Alpha virt. eigenvalues -- 6.62248 6.63257 6.64646 6.64824 6.66859 Alpha virt. eigenvalues -- 6.70098 6.71141 6.72329 6.75441 6.77090 Alpha virt. eigenvalues -- 6.78385 6.84552 6.91842 6.95559 7.03083 Alpha virt. eigenvalues -- 7.04560 7.11864 7.13558 7.14752 7.20720 Alpha virt. eigenvalues -- 7.23854 7.24399 7.30764 7.34100 7.41261 Alpha virt. eigenvalues -- 7.54117 7.65156 7.73652 7.90840 7.94284 Alpha virt. eigenvalues -- 8.25342 8.28777 12.93772 14.33350 16.28574 Alpha virt. eigenvalues -- 17.17102 17.38029 17.57059 17.66800 18.23842 Alpha virt. eigenvalues -- 19.35518 Beta occ. eigenvalues -- -19.36312 -19.30619 -19.25400 -10.35655 -10.35610 Beta occ. eigenvalues -- -10.30726 -10.29057 -10.28496 -10.28383 -1.26302 Beta occ. eigenvalues -- -1.12554 -0.96137 -0.90533 -0.85078 -0.79815 Beta occ. eigenvalues -- -0.78392 -0.71910 -0.65819 -0.60185 -0.58744 Beta occ. eigenvalues -- -0.58356 -0.55943 -0.55193 -0.53923 -0.51545 Beta occ. eigenvalues -- -0.50802 -0.47561 -0.47404 -0.46484 -0.44863 Beta occ. eigenvalues -- -0.44297 -0.42929 -0.42739 -0.40495 -0.36529 Beta occ. eigenvalues -- -0.35018 Beta virt. eigenvalues -- -0.03415 0.02474 0.03236 0.03714 0.04182 Beta virt. eigenvalues -- 0.05105 0.05282 0.05691 0.06090 0.06183 Beta virt. eigenvalues -- 0.07537 0.07947 0.08217 0.08617 0.09662 Beta virt. eigenvalues -- 0.10742 0.11183 0.11298 0.11823 0.12245 Beta virt. eigenvalues -- 0.12302 0.13238 0.13322 0.13693 0.13767 Beta virt. eigenvalues -- 0.14137 0.14725 0.14850 0.15016 0.15817 Beta virt. eigenvalues -- 0.16775 0.17037 0.17376 0.17700 0.18261 Beta virt. eigenvalues -- 0.18894 0.19850 0.20214 0.20740 0.21288 Beta virt. eigenvalues -- 0.21526 0.22079 0.22341 0.23119 0.23243 Beta virt. eigenvalues -- 0.23531 0.24113 0.24532 0.25165 0.25852 Beta virt. eigenvalues -- 0.26445 0.26826 0.27099 0.27462 0.27909 Beta virt. eigenvalues -- 0.28093 0.28588 0.29817 0.30101 0.30298 Beta virt. eigenvalues -- 0.30455 0.31324 0.31567 0.31831 0.32402 Beta virt. eigenvalues -- 0.33024 0.33568 0.33850 0.34271 0.34941 Beta virt. eigenvalues -- 0.35389 0.36053 0.36251 0.36604 0.37140 Beta virt. eigenvalues -- 0.37647 0.38016 0.38503 0.38738 0.39209 Beta virt. eigenvalues -- 0.39815 0.40104 0.40173 0.40860 0.41195 Beta virt. eigenvalues -- 0.41467 0.41956 0.42258 0.43254 0.43561 Beta virt. eigenvalues -- 0.43854 0.44146 0.44624 0.45006 0.45706 Beta virt. eigenvalues -- 0.45813 0.46765 0.47405 0.47671 0.48063 Beta virt. eigenvalues -- 0.48635 0.48817 0.49342 0.50262 0.50453 Beta virt. eigenvalues -- 0.51031 0.51164 0.51986 0.52320 0.52576 Beta virt. eigenvalues -- 0.53379 0.53943 0.54353 0.54940 0.55389 Beta virt. eigenvalues -- 0.55882 0.56644 0.56872 0.57975 0.58631 Beta virt. eigenvalues -- 0.59028 0.59641 0.59908 0.60366 0.60600 Beta virt. eigenvalues -- 0.61060 0.61961 0.62663 0.62996 0.63908 Beta virt. eigenvalues -- 0.64938 0.65652 0.65933 0.66128 0.67397 Beta virt. eigenvalues -- 0.68033 0.68458 0.68896 0.69773 0.70838 Beta virt. eigenvalues -- 0.71650 0.71776 0.72387 0.72993 0.74084 Beta virt. eigenvalues -- 0.74516 0.74938 0.75161 0.76178 0.76758 Beta virt. eigenvalues -- 0.77798 0.78187 0.78920 0.79218 0.80100 Beta virt. eigenvalues -- 0.80888 0.81437 0.81947 0.82545 0.83119 Beta virt. eigenvalues -- 0.83623 0.84507 0.84655 0.84882 0.85518 Beta virt. eigenvalues -- 0.86140 0.86551 0.87315 0.87562 0.88637 Beta virt. eigenvalues -- 0.89009 0.89209 0.89741 0.90642 0.90950 Beta virt. eigenvalues -- 0.91658 0.92429 0.92833 0.93369 0.93845 Beta virt. eigenvalues -- 0.94295 0.95086 0.95248 0.95602 0.97152 Beta virt. eigenvalues -- 0.97655 0.98373 0.98647 0.99572 0.99753 Beta virt. eigenvalues -- 1.00188 1.01406 1.01693 1.02117 1.03182 Beta virt. eigenvalues -- 1.03817 1.04302 1.04891 1.05695 1.05857 Beta virt. eigenvalues -- 1.06030 1.06670 1.06974 1.08165 1.09099 Beta virt. eigenvalues -- 1.09397 1.10369 1.10720 1.11321 1.12467 Beta virt. eigenvalues -- 1.12841 1.13505 1.14241 1.14931 1.15541 Beta virt. eigenvalues -- 1.15895 1.16242 1.16597 1.17233 1.18549 Beta virt. eigenvalues -- 1.19437 1.20156 1.20903 1.21249 1.21735 Beta virt. eigenvalues -- 1.22454 1.23372 1.24677 1.25180 1.26548 Beta virt. eigenvalues -- 1.26655 1.27272 1.27714 1.28829 1.29489 Beta virt. eigenvalues -- 1.30045 1.31697 1.32909 1.33424 1.34033 Beta virt. eigenvalues -- 1.34255 1.35411 1.35516 1.36424 1.36710 Beta virt. eigenvalues -- 1.37940 1.38441 1.39177 1.41069 1.41337 Beta virt. eigenvalues -- 1.41968 1.42343 1.43318 1.43839 1.44598 Beta virt. eigenvalues -- 1.45253 1.45781 1.46978 1.47525 1.48168 Beta virt. eigenvalues -- 1.48346 1.49538 1.50263 1.51664 1.52689 Beta virt. eigenvalues -- 1.52950 1.53530 1.54664 1.54779 1.55607 Beta virt. eigenvalues -- 1.56015 1.56947 1.57855 1.58132 1.58599 Beta virt. eigenvalues -- 1.59980 1.60113 1.60857 1.61052 1.61369 Beta virt. eigenvalues -- 1.62088 1.62539 1.63146 1.63412 1.64496 Beta virt. eigenvalues -- 1.65014 1.65916 1.66851 1.67535 1.68277 Beta virt. eigenvalues -- 1.68813 1.69049 1.69296 1.70813 1.71624 Beta virt. eigenvalues -- 1.72362 1.73304 1.74191 1.75302 1.76229 Beta virt. eigenvalues -- 1.76593 1.77183 1.78004 1.78364 1.78931 Beta virt. eigenvalues -- 1.79680 1.81305 1.81691 1.82172 1.82781 Beta virt. eigenvalues -- 1.83837 1.84448 1.85745 1.85862 1.86367 Beta virt. eigenvalues -- 1.87570 1.88698 1.90396 1.90728 1.91854 Beta virt. eigenvalues -- 1.92163 1.93485 1.93892 1.94295 1.94749 Beta virt. eigenvalues -- 1.95774 1.97234 1.98227 1.98617 1.99424 Beta virt. eigenvalues -- 2.01302 2.01961 2.02726 2.03481 2.04579 Beta virt. eigenvalues -- 2.04898 2.05343 2.06654 2.07827 2.08574 Beta virt. eigenvalues -- 2.09753 2.10875 2.11259 2.12989 2.13163 Beta virt. eigenvalues -- 2.14278 2.15164 2.15946 2.16511 2.16976 Beta virt. eigenvalues -- 2.17528 2.18386 2.18959 2.19867 2.21287 Beta virt. eigenvalues -- 2.22675 2.23375 2.24937 2.25450 2.26512 Beta virt. eigenvalues -- 2.27704 2.28907 2.30753 2.31499 2.32332 Beta virt. eigenvalues -- 2.32722 2.33948 2.35077 2.36092 2.36959 Beta virt. eigenvalues -- 2.37357 2.37816 2.40561 2.41429 2.42970 Beta virt. eigenvalues -- 2.43644 2.45653 2.47829 2.50025 2.50398 Beta virt. eigenvalues -- 2.51084 2.53838 2.55300 2.55810 2.57091 Beta virt. eigenvalues -- 2.59516 2.60319 2.61843 2.62615 2.65457 Beta virt. eigenvalues -- 2.66593 2.69160 2.70711 2.71947 2.74596 Beta virt. eigenvalues -- 2.75251 2.77522 2.79870 2.80814 2.82929 Beta virt. eigenvalues -- 2.84408 2.87805 2.91421 2.94410 2.95477 Beta virt. eigenvalues -- 2.96972 2.98188 3.01534 3.03210 3.04430 Beta virt. eigenvalues -- 3.04931 3.07693 3.08795 3.09838 3.18474 Beta virt. eigenvalues -- 3.20745 3.23145 3.24511 3.25797 3.26296 Beta virt. eigenvalues -- 3.27152 3.27865 3.29699 3.31658 3.32817 Beta virt. eigenvalues -- 3.33718 3.36995 3.37198 3.39050 3.39674 Beta virt. eigenvalues -- 3.41380 3.43446 3.44200 3.44989 3.46247 Beta virt. eigenvalues -- 3.47052 3.48280 3.49278 3.50328 3.51249 Beta virt. eigenvalues -- 3.52432 3.53740 3.54558 3.55020 3.56732 Beta virt. eigenvalues -- 3.57287 3.60414 3.60971 3.61628 3.61976 Beta virt. eigenvalues -- 3.62291 3.64784 3.65681 3.66300 3.67748 Beta virt. eigenvalues -- 3.68954 3.70247 3.70626 3.71250 3.71647 Beta virt. eigenvalues -- 3.73318 3.73780 3.75813 3.76730 3.77790 Beta virt. eigenvalues -- 3.79007 3.79904 3.81135 3.81768 3.83014 Beta virt. eigenvalues -- 3.84143 3.84566 3.85882 3.87109 3.87464 Beta virt. eigenvalues -- 3.88229 3.90039 3.91968 3.92685 3.93900 Beta virt. eigenvalues -- 3.94239 3.95632 3.97159 3.97925 4.00596 Beta virt. eigenvalues -- 4.01195 4.02041 4.04019 4.04465 4.05578 Beta virt. eigenvalues -- 4.06419 4.06533 4.08359 4.08902 4.10618 Beta virt. eigenvalues -- 4.12414 4.13451 4.13752 4.16620 4.17464 Beta virt. eigenvalues -- 4.17945 4.19143 4.20914 4.22096 4.23839 Beta virt. eigenvalues -- 4.24198 4.24987 4.25951 4.26704 4.29562 Beta virt. eigenvalues -- 4.30577 4.33530 4.34771 4.36488 4.38128 Beta virt. eigenvalues -- 4.39376 4.40616 4.41613 4.42598 4.44658 Beta virt. eigenvalues -- 4.46697 4.47943 4.48878 4.50575 4.52056 Beta virt. eigenvalues -- 4.53383 4.54478 4.56352 4.57203 4.57885 Beta virt. eigenvalues -- 4.59265 4.59980 4.61589 4.62730 4.63726 Beta virt. eigenvalues -- 4.65057 4.65811 4.65965 4.67746 4.68536 Beta virt. eigenvalues -- 4.69919 4.70750 4.71897 4.75021 4.75989 Beta virt. eigenvalues -- 4.78603 4.80039 4.80680 4.81473 4.84042 Beta virt. eigenvalues -- 4.85592 4.87588 4.87932 4.88791 4.90783 Beta virt. eigenvalues -- 4.91783 4.95133 4.97186 4.98969 4.99418 Beta virt. eigenvalues -- 5.02494 5.02638 5.03198 5.05846 5.07947 Beta virt. eigenvalues -- 5.09238 5.11574 5.11745 5.12518 5.14095 Beta virt. eigenvalues -- 5.15019 5.15774 5.17229 5.18062 5.19192 Beta virt. eigenvalues -- 5.20280 5.23370 5.24804 5.25958 5.26441 Beta virt. eigenvalues -- 5.28064 5.30161 5.30893 5.32165 5.34894 Beta virt. eigenvalues -- 5.35859 5.37257 5.39066 5.40195 5.41636 Beta virt. eigenvalues -- 5.44014 5.44223 5.44989 5.46223 5.48828 Beta virt. eigenvalues -- 5.50263 5.51012 5.57282 5.58572 5.60007 Beta virt. eigenvalues -- 5.62734 5.64834 5.66975 5.68146 5.72199 Beta virt. eigenvalues -- 5.75733 5.79501 5.81132 5.82238 5.87184 Beta virt. eigenvalues -- 5.87362 5.90841 5.92403 5.92877 5.95289 Beta virt. eigenvalues -- 5.96766 5.97672 5.99680 6.02491 6.05633 Beta virt. eigenvalues -- 6.08152 6.11704 6.14241 6.20653 6.21347 Beta virt. eigenvalues -- 6.23605 6.24024 6.33553 6.38080 6.42515 Beta virt. eigenvalues -- 6.47246 6.51569 6.51898 6.56538 6.58836 Beta virt. eigenvalues -- 6.61128 6.62532 6.64507 6.64903 6.66375 Beta virt. eigenvalues -- 6.66885 6.70336 6.71301 6.77022 6.77742 Beta virt. eigenvalues -- 6.78652 6.80873 6.86261 6.96459 6.98020 Beta virt. eigenvalues -- 7.03169 7.04593 7.14611 7.15372 7.15765 Beta virt. eigenvalues -- 7.21726 7.24415 7.26710 7.32074 7.34235 Beta virt. eigenvalues -- 7.44418 7.54120 7.65171 7.74703 7.92012 Beta virt. eigenvalues -- 7.94306 8.26216 8.28902 12.96799 14.34763 Beta virt. eigenvalues -- 16.28580 17.17104 17.38025 17.57060 17.66796 Beta virt. eigenvalues -- 18.23835 19.35517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412336 0.452745 -0.030042 0.004654 -0.054585 -0.047081 2 C 0.452745 6.460603 0.317145 0.484713 -0.143502 -0.067467 3 H -0.030042 0.317145 0.377857 -0.002317 0.034564 0.014695 4 H 0.004654 0.484713 -0.002317 0.379350 -0.105389 0.010649 5 C -0.054585 -0.143502 0.034564 -0.105389 5.766192 -0.362642 6 C -0.047081 -0.067467 0.014695 0.010649 -0.362642 6.139531 7 H -0.022786 -0.048655 0.003117 0.000045 -0.125687 0.424680 8 H 0.004777 0.022784 0.002193 0.002086 -0.096378 0.388401 9 C -0.005213 -0.029151 0.000022 0.001269 0.143406 0.026486 10 H 0.001582 -0.005218 -0.008604 0.000302 -0.030997 -0.073880 11 H 0.002211 0.004840 -0.014051 0.001662 0.022065 -0.025536 12 C 0.000839 -0.015281 -0.003043 -0.001260 -0.059216 -0.001488 13 H 0.000082 -0.002658 0.000033 -0.000349 0.007484 -0.049034 14 H 0.000302 0.001012 -0.000441 0.000010 0.002299 0.047082 15 C -0.000816 -0.002651 -0.029099 -0.018820 -0.128901 -0.078337 16 H -0.001255 -0.031042 -0.002873 -0.000211 -0.008457 0.006645 17 H 0.000198 0.005856 -0.000864 -0.003302 -0.057766 -0.053933 18 H -0.003246 -0.025621 -0.000041 -0.005093 -0.071053 0.013799 19 O 0.021799 0.033257 0.000134 0.006536 -0.564264 0.084438 20 H 0.009427 0.002493 -0.004723 -0.001603 0.023533 -0.025863 21 O 0.000058 0.000305 0.000257 -0.000039 0.015143 -0.017512 22 O 0.000111 -0.000186 0.000065 -0.000044 -0.001586 -0.008035 7 8 9 10 11 12 1 H -0.022786 0.004777 -0.005213 0.001582 0.002211 0.000839 2 C -0.048655 0.022784 -0.029151 -0.005218 0.004840 -0.015281 3 H 0.003117 0.002193 0.000022 -0.008604 -0.014051 -0.003043 4 H 0.000045 0.002086 0.001269 0.000302 0.001662 -0.001260 5 C -0.125687 -0.096378 0.143406 -0.030997 0.022065 -0.059216 6 C 0.424680 0.388401 0.026486 -0.073880 -0.025536 -0.001488 7 H 0.494786 0.023035 -0.002647 -0.024988 -0.010375 -0.001678 8 H 0.023035 0.493365 -0.032709 -0.025743 -0.000059 -0.009984 9 C -0.002647 -0.032709 5.850373 0.412964 0.455511 -0.286471 10 H -0.024988 -0.025743 0.412964 0.645057 0.015790 -0.076103 11 H -0.010375 -0.000059 0.455511 0.015790 0.427309 -0.087160 12 C -0.001678 -0.009984 -0.286471 -0.076103 -0.087160 6.267713 13 H -0.043297 -0.020628 0.026246 0.072804 0.006942 0.302558 14 H 0.019083 0.009872 -0.125516 -0.120315 -0.014342 0.388143 15 C 0.026316 -0.041846 -0.036132 -0.010056 -0.002245 -0.000595 16 H 0.005590 0.006490 -0.007583 -0.009988 -0.002012 0.006596 17 H 0.003010 -0.016609 -0.007932 -0.001539 0.000353 -0.002376 18 H 0.001496 -0.004318 0.002324 0.002367 -0.000102 0.000527 19 O 0.027916 -0.000487 0.009734 0.000912 -0.000377 -0.002038 20 H -0.009184 -0.005672 -0.000731 0.001160 0.000340 0.001410 21 O -0.021981 -0.037918 -0.023469 -0.002888 0.003476 0.046679 22 O 0.000511 0.005383 -0.009597 -0.005016 -0.003737 -0.126301 13 14 15 16 17 18 1 H 0.000082 0.000302 -0.000816 -0.001255 0.000198 -0.003246 2 C -0.002658 0.001012 -0.002651 -0.031042 0.005856 -0.025621 3 H 0.000033 -0.000441 -0.029099 -0.002873 -0.000864 -0.000041 4 H -0.000349 0.000010 -0.018820 -0.000211 -0.003302 -0.005093 5 C 0.007484 0.002299 -0.128901 -0.008457 -0.057766 -0.071053 6 C -0.049034 0.047082 -0.078337 0.006645 -0.053933 0.013799 7 H -0.043297 0.019083 0.026316 0.005590 0.003010 0.001496 8 H -0.020628 0.009872 -0.041846 0.006490 -0.016609 -0.004318 9 C 0.026246 -0.125516 -0.036132 -0.007583 -0.007932 0.002324 10 H 0.072804 -0.120315 -0.010056 -0.009988 -0.001539 0.002367 11 H 0.006942 -0.014342 -0.002245 -0.002012 0.000353 -0.000102 12 C 0.302558 0.388143 -0.000595 0.006596 -0.002376 0.000527 13 H 0.647891 -0.238008 -0.000935 -0.001371 0.000485 0.000058 14 H -0.238008 0.695122 0.003431 0.002256 -0.000412 0.000108 15 C -0.000935 0.003431 6.428739 0.338587 0.473685 0.443797 16 H -0.001371 0.002256 0.338587 0.373501 -0.017521 -0.006888 17 H 0.000485 -0.000412 0.473685 -0.017521 0.420312 -0.000629 18 H 0.000058 0.000108 0.443797 -0.006888 -0.000629 0.373751 19 O -0.001070 0.000265 0.034297 0.004472 0.021014 0.002629 20 H 0.000278 -0.000067 0.004091 -0.006041 0.008223 0.005324 21 O 0.019702 0.017550 -0.006109 -0.000757 -0.001684 -0.000147 22 O 0.036928 0.042014 0.000277 0.000225 0.000361 -0.000004 19 20 21 22 1 H 0.021799 0.009427 0.000058 0.000111 2 C 0.033257 0.002493 0.000305 -0.000186 3 H 0.000134 -0.004723 0.000257 0.000065 4 H 0.006536 -0.001603 -0.000039 -0.000044 5 C -0.564264 0.023533 0.015143 -0.001586 6 C 0.084438 -0.025863 -0.017512 -0.008035 7 H 0.027916 -0.009184 -0.021981 0.000511 8 H -0.000487 -0.005672 -0.037918 0.005383 9 C 0.009734 -0.000731 -0.023469 -0.009597 10 H 0.000912 0.001160 -0.002888 -0.005016 11 H -0.000377 0.000340 0.003476 -0.003737 12 C -0.002038 0.001410 0.046679 -0.126301 13 H -0.001070 0.000278 0.019702 0.036928 14 H 0.000265 -0.000067 0.017550 0.042014 15 C 0.034297 0.004091 -0.006109 0.000277 16 H 0.004472 -0.006041 -0.000757 0.000225 17 H 0.021014 0.008223 -0.001684 0.000361 18 H 0.002629 0.005324 -0.000147 -0.000004 19 O 9.006695 0.170446 -0.000848 -0.000071 20 H 0.170446 0.682290 0.000093 -0.000036 21 O -0.000848 0.000093 8.377274 -0.239955 22 O -0.000071 -0.000036 -0.239955 8.692079 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002897 0.002337 -0.001148 0.000728 -0.001300 0.000618 2 C 0.002337 0.005573 -0.000064 0.000553 -0.000306 -0.003078 3 H -0.001148 -0.000064 0.002191 -0.000694 -0.000739 -0.002067 4 H 0.000728 0.000553 -0.000694 -0.000082 -0.000517 0.000027 5 C -0.001300 -0.000306 -0.000739 -0.000517 0.007189 -0.004007 6 C 0.000618 -0.003078 -0.002067 0.000027 -0.004007 -0.004609 7 H 0.000747 0.002424 -0.000073 0.000127 0.003158 -0.005186 8 H -0.000296 -0.001076 0.000026 -0.000080 -0.001473 -0.002411 9 C -0.003220 -0.003105 0.002771 -0.000321 0.003671 0.005128 10 H -0.000371 -0.001815 -0.000347 0.000086 -0.002835 0.013761 11 H -0.001311 -0.003140 -0.000008 -0.000155 -0.001124 0.000252 12 C -0.000234 -0.000102 0.000167 0.000024 -0.001541 -0.003954 13 H 0.000081 0.000051 -0.000157 0.000066 -0.000057 0.006513 14 H -0.000030 0.000122 0.000141 -0.000026 -0.000180 -0.007821 15 C 0.000942 0.002639 -0.000422 0.000298 -0.001243 -0.001576 16 H -0.000025 -0.000483 -0.000160 0.000019 0.001304 -0.000141 17 H -0.000041 -0.000070 -0.000001 0.000012 0.000977 0.000027 18 H 0.000053 0.000513 0.000263 0.000042 -0.001287 0.000179 19 O -0.000155 -0.000142 0.000333 0.000049 0.000393 0.000227 20 H -0.000388 -0.001140 -0.000008 -0.000160 0.000064 0.000533 21 O 0.000074 0.000290 0.000047 0.000016 0.001001 0.008855 22 O 0.000001 -0.000026 -0.000011 0.000001 -0.000173 -0.001729 7 8 9 10 11 12 1 H 0.000747 -0.000296 -0.003220 -0.000371 -0.001311 -0.000234 2 C 0.002424 -0.001076 -0.003105 -0.001815 -0.003140 -0.000102 3 H -0.000073 0.000026 0.002771 -0.000347 -0.000008 0.000167 4 H 0.000127 -0.000080 -0.000321 0.000086 -0.000155 0.000024 5 C 0.003158 -0.001473 0.003671 -0.002835 -0.001124 -0.001541 6 C -0.005186 -0.002411 0.005128 0.013761 0.000252 -0.003954 7 H -0.003472 -0.003810 0.006917 0.000572 0.000440 -0.001034 8 H -0.003810 0.009938 -0.000155 0.001421 0.003032 0.001423 9 C 0.006917 -0.000155 0.032452 -0.010737 -0.004303 -0.019045 10 H 0.000572 0.001421 -0.010737 0.008370 0.002403 -0.011982 11 H 0.000440 0.003032 -0.004303 0.002403 0.022972 -0.015476 12 C -0.001034 0.001423 -0.019045 -0.011982 -0.015476 0.007635 13 H 0.000757 0.001977 -0.001533 0.000634 0.003881 -0.011235 14 H -0.001683 -0.001642 -0.010480 0.000520 -0.008445 0.034219 15 C -0.000910 -0.003723 0.000674 0.001069 -0.001520 0.000811 16 H -0.000427 -0.000040 0.000561 0.001161 0.000490 -0.000049 17 H -0.000173 -0.000072 0.000126 -0.000052 0.000074 -0.000084 18 H 0.000172 0.000085 -0.000739 -0.000429 -0.000256 0.000081 19 O 0.000288 0.000299 -0.000580 -0.000375 -0.000181 -0.000030 20 H -0.000209 0.000254 0.000834 0.000098 0.000082 0.000072 21 O 0.000826 -0.004375 0.012746 -0.001482 0.001453 0.000180 22 O 0.000762 0.001456 -0.002646 -0.000262 -0.000442 -0.002954 13 14 15 16 17 18 1 H 0.000081 -0.000030 0.000942 -0.000025 -0.000041 0.000053 2 C 0.000051 0.000122 0.002639 -0.000483 -0.000070 0.000513 3 H -0.000157 0.000141 -0.000422 -0.000160 -0.000001 0.000263 4 H 0.000066 -0.000026 0.000298 0.000019 0.000012 0.000042 5 C -0.000057 -0.000180 -0.001243 0.001304 0.000977 -0.001287 6 C 0.006513 -0.007821 -0.001576 -0.000141 0.000027 0.000179 7 H 0.000757 -0.001683 -0.000910 -0.000427 -0.000173 0.000172 8 H 0.001977 -0.001642 -0.003723 -0.000040 -0.000072 0.000085 9 C -0.001533 -0.010480 0.000674 0.000561 0.000126 -0.000739 10 H 0.000634 0.000520 0.001069 0.001161 -0.000052 -0.000429 11 H 0.003881 -0.008445 -0.001520 0.000490 0.000074 -0.000256 12 C -0.011235 0.034219 0.000811 -0.000049 -0.000084 0.000081 13 H 0.018318 -0.005886 0.000622 0.000205 -0.000033 -0.000001 14 H -0.005886 0.021562 -0.000413 -0.000281 0.000010 0.000013 15 C 0.000622 -0.000413 0.003271 -0.002197 -0.000036 0.001021 16 H 0.000205 -0.000281 -0.002197 -0.000003 -0.000601 0.000476 17 H -0.000033 0.000010 -0.000036 -0.000601 -0.000615 0.000477 18 H -0.000001 0.000013 0.001021 0.000476 0.000477 -0.000419 19 O -0.000055 0.000034 0.000293 0.000001 -0.000031 -0.000002 20 H -0.000045 0.000024 -0.000719 0.000150 0.000041 -0.000261 21 O -0.010453 -0.019625 0.000631 -0.000039 0.000143 -0.000007 22 O 0.004870 0.009739 0.000026 0.000039 -0.000026 0.000003 19 20 21 22 1 H -0.000155 -0.000388 0.000074 0.000001 2 C -0.000142 -0.001140 0.000290 -0.000026 3 H 0.000333 -0.000008 0.000047 -0.000011 4 H 0.000049 -0.000160 0.000016 0.000001 5 C 0.000393 0.000064 0.001001 -0.000173 6 C 0.000227 0.000533 0.008855 -0.001729 7 H 0.000288 -0.000209 0.000826 0.000762 8 H 0.000299 0.000254 -0.004375 0.001456 9 C -0.000580 0.000834 0.012746 -0.002646 10 H -0.000375 0.000098 -0.001482 -0.000262 11 H -0.000181 0.000082 0.001453 -0.000442 12 C -0.000030 0.000072 0.000180 -0.002954 13 H -0.000055 -0.000045 -0.010453 0.004870 14 H 0.000034 0.000024 -0.019625 0.009739 15 C 0.000293 -0.000719 0.000631 0.000026 16 H 0.000001 0.000150 -0.000039 0.000039 17 H -0.000031 0.000041 0.000143 -0.000026 18 H -0.000002 -0.000261 -0.000007 0.000003 19 O -0.000241 -0.000136 -0.000012 0.000009 20 H -0.000136 0.000956 -0.000036 -0.000001 21 O -0.000012 -0.000036 0.438309 -0.148831 22 O 0.000009 -0.000001 -0.148831 0.857077 Mulliken charges and spin densities: 1 2 1 H 0.253905 -0.000040 2 C -1.414323 -0.000045 3 H 0.346015 0.000044 4 H 0.247151 0.000015 5 C 1.795735 0.000976 6 C -0.345597 -0.000460 7 H 0.281693 0.000215 8 H 0.333965 0.000756 9 C -0.361181 0.009016 10 H 0.242397 -0.000593 11 H 0.219496 -0.001280 12 C -0.341470 -0.023106 13 H 0.235861 0.008520 14 H 0.270553 0.009871 15 C -1.396680 -0.000462 16 H 0.351635 -0.000039 17 H 0.231071 0.000053 18 H 0.270963 -0.000023 19 O -0.855389 -0.000014 20 H 0.144814 0.000004 21 O -0.127228 0.279710 22 O -0.383384 0.716883 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.567252 -0.000026 5 C 1.795735 0.000976 6 C 0.270060 0.000510 9 C 0.100712 0.007144 12 C 0.164945 -0.004716 15 C -0.543011 -0.000471 19 O -0.710575 -0.000010 21 O -0.127228 0.279710 22 O -0.383384 0.716883 Electronic spatial extent (au): = 1846.6712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0160 Y= 2.6750 Z= 1.1664 Tot= 4.1967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9185 YY= -56.6133 ZZ= -57.2073 XY= 5.1862 XZ= -1.9252 YZ= -1.3708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3388 YY= 1.9664 ZZ= 1.3724 XY= 5.1862 XZ= -1.9252 YZ= -1.3708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -66.9790 YYY= -3.6108 ZZZ= -1.6293 XYY= 5.9063 XXY= 7.6453 XXZ= 2.5978 XZZ= 11.4094 YZZ= 1.2662 YYZ= 0.9258 XYZ= 3.3893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1824.5467 YYYY= -314.8791 ZZZZ= -246.7425 XXXY= 87.8537 XXXZ= 30.6482 YYYX= 4.9843 YYYZ= 2.2598 ZZZX= 2.6360 ZZZY= 0.2920 XXYY= -346.2865 XXZZ= -337.5197 YYZZ= -94.5132 XXYZ= 5.5647 YYXZ= 1.7115 ZZXY= -4.0280 N-N= 4.779861285859D+02 E-N=-2.035839999825D+03 KE= 4.590177954378D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00150 -0.00054 -0.00050 2 C(13) 0.00001 0.01595 0.00569 0.00532 3 H(1) 0.00000 -0.01856 -0.00662 -0.00619 4 H(1) 0.00000 0.01266 0.00452 0.00422 5 C(13) 0.00001 0.01439 0.00514 0.00480 6 C(13) -0.00008 -0.09394 -0.03352 -0.03134 7 H(1) 0.00003 0.15350 0.05477 0.05120 8 H(1) 0.00019 0.83544 0.29811 0.27867 9 C(13) -0.00098 -1.09989 -0.39247 -0.36688 10 H(1) -0.00011 -0.47947 -0.17109 -0.15994 11 H(1) -0.00039 -1.74424 -0.62239 -0.58182 12 C(13) -0.01030 -11.57460 -4.13010 -3.86087 13 H(1) 0.00444 19.85016 7.08303 6.62130 14 H(1) 0.00495 22.10563 7.88784 7.37364 15 C(13) 0.00000 0.00539 0.00192 0.00180 16 H(1) 0.00000 -0.00050 -0.00018 -0.00017 17 H(1) 0.00000 -0.00392 -0.00140 -0.00131 18 H(1) 0.00000 -0.00677 -0.00242 -0.00226 19 O(17) -0.00003 0.01973 0.00704 0.00658 20 H(1) 0.00000 -0.00680 -0.00243 -0.00227 21 O(17) 0.03911 -23.70899 -8.45996 -7.90847 22 O(17) 0.03818 -23.14441 -8.25850 -7.72015 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000914 -0.000373 -0.000541 2 Atom 0.001100 -0.000426 -0.000674 3 Atom 0.000942 -0.000294 -0.000648 4 Atom 0.000745 -0.000336 -0.000409 5 Atom 0.002296 -0.001162 -0.001134 6 Atom 0.005399 -0.002275 -0.003124 7 Atom 0.003288 -0.002131 -0.001157 8 Atom 0.007818 -0.003715 -0.004103 9 Atom 0.004331 -0.000873 -0.003458 10 Atom 0.004632 -0.002524 -0.002108 11 Atom 0.001813 0.000346 -0.002159 12 Atom 0.001754 0.008947 -0.010700 13 Atom -0.000973 0.004114 -0.003141 14 Atom -0.005569 0.014655 -0.009086 15 Atom 0.001593 -0.000903 -0.000690 16 Atom 0.001424 -0.000944 -0.000481 17 Atom 0.001659 -0.000886 -0.000772 18 Atom 0.000923 -0.000511 -0.000412 19 Atom 0.001403 -0.000735 -0.000668 20 Atom 0.000930 -0.000470 -0.000460 21 Atom -0.594615 -0.443668 1.038283 22 Atom -1.090353 -0.893627 1.983979 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000599 0.000314 -0.000133 2 Atom -0.000632 0.000035 -0.000028 3 Atom -0.000778 -0.000157 0.000076 4 Atom -0.000287 -0.000005 0.000000 5 Atom -0.000306 0.000005 0.000006 6 Atom -0.002028 0.001327 -0.000784 7 Atom -0.001223 0.002360 -0.000612 8 Atom 0.002207 0.001573 0.000419 9 Atom -0.005789 -0.000613 0.000493 10 Atom -0.003956 -0.004300 0.002131 11 Atom -0.003408 -0.000252 0.000334 12 Atom -0.012617 0.000307 -0.003969 13 Atom -0.009512 0.006186 -0.009881 14 Atom -0.007557 -0.001986 0.003068 15 Atom 0.000081 -0.000663 -0.000008 16 Atom -0.000242 -0.001043 0.000120 17 Atom 0.000682 -0.000836 -0.000208 18 Atom 0.000064 -0.000365 -0.000014 19 Atom 0.000191 0.000363 0.000018 20 Atom 0.000136 0.000167 0.000018 21 Atom 0.250986 0.682051 0.762745 22 Atom 0.529448 1.257288 1.460070 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.329 -0.117 -0.110 0.1534 0.7373 0.6579 1 H(1) Bbb -0.0006 -0.320 -0.114 -0.107 -0.3774 -0.5716 0.7286 Bcc 0.0012 0.649 0.231 0.216 0.9133 -0.3600 0.1906 Baa -0.0007 -0.092 -0.033 -0.031 0.1321 0.4221 0.8969 2 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.3130 0.8408 -0.4418 Bcc 0.0013 0.178 0.064 0.059 0.9405 -0.3391 0.0210 Baa -0.0007 -0.357 -0.127 -0.119 0.4360 0.8998 0.0157 3 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 0.0722 -0.0523 0.9960 Bcc 0.0013 0.711 0.254 0.237 0.8971 -0.4331 -0.0877 Baa -0.0004 -0.219 -0.078 -0.073 0.0815 0.3117 0.9467 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 0.2277 0.9189 -0.3222 Bcc 0.0008 0.436 0.155 0.145 0.9703 -0.2418 -0.0039 Baa -0.0012 -0.160 -0.057 -0.053 0.0868 0.9888 -0.1216 5 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 0.0093 0.1213 0.9926 Bcc 0.0023 0.312 0.111 0.104 0.9962 -0.0873 0.0013 Baa -0.0036 -0.482 -0.172 -0.161 -0.0179 0.4907 0.8711 6 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 0.2911 0.8361 -0.4650 Bcc 0.0061 0.824 0.294 0.275 0.9565 -0.2452 0.1578 Baa -0.0024 -1.297 -0.463 -0.433 0.0627 0.9400 0.3352 7 H(1) Bbb -0.0022 -1.149 -0.410 -0.383 -0.4340 -0.2768 0.8573 Bcc 0.0046 2.446 0.873 0.816 0.8987 -0.1993 0.3907 Baa -0.0044 -2.334 -0.833 -0.779 -0.0318 -0.4576 0.8886 8 H(1) Bbb -0.0041 -2.167 -0.773 -0.723 -0.2200 0.8704 0.4404 Bcc 0.0084 4.501 1.606 1.501 0.9750 0.1815 0.1283 Baa -0.0046 -0.620 -0.221 -0.207 0.5380 0.8398 -0.0722 9 C(13) Bbb -0.0035 -0.470 -0.168 -0.157 0.0957 0.0242 0.9951 Bcc 0.0081 1.091 0.389 0.364 0.8375 -0.5423 -0.0673 Baa -0.0045 -2.379 -0.849 -0.793 0.0372 0.7733 -0.6330 10 H(1) Bbb -0.0041 -2.181 -0.778 -0.728 0.5554 0.5106 0.6564 Bcc 0.0085 4.560 1.627 1.521 0.8308 -0.3759 -0.4105 Baa -0.0024 -1.305 -0.466 -0.435 0.5701 0.7389 -0.3591 11 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 0.2699 0.2444 0.9314 Bcc 0.0046 2.449 0.874 0.817 0.7760 -0.6279 -0.0601 Baa -0.0121 -1.627 -0.581 -0.543 0.2921 0.3431 0.8927 12 C(13) Bbb -0.0067 -0.903 -0.322 -0.301 0.7517 0.4947 -0.4361 Bcc 0.0189 2.530 0.903 0.844 -0.5912 0.7985 -0.1134 Baa -0.0101 -5.381 -1.920 -1.795 0.1224 0.6208 0.7743 13 H(1) Bbb -0.0078 -4.141 -1.478 -1.381 0.8477 0.3404 -0.4069 Bcc 0.0178 9.523 3.398 3.176 -0.5162 0.7062 -0.4846 Baa -0.0100 -5.329 -1.901 -1.777 0.4452 0.0251 0.8951 14 H(1) Bbb -0.0076 -4.081 -1.456 -1.361 0.8374 0.3423 -0.4261 Bcc 0.0176 9.410 3.358 3.139 -0.3171 0.9392 0.1314 Baa -0.0009 -0.122 -0.044 -0.041 -0.1051 0.9540 -0.2808 15 C(13) Bbb -0.0009 -0.116 -0.041 -0.039 0.2393 0.2984 0.9240 Bcc 0.0018 0.238 0.085 0.079 0.9652 0.0299 -0.2597 Baa -0.0010 -0.519 -0.185 -0.173 -0.0575 0.9353 -0.3492 16 H(1) Bbb -0.0009 -0.500 -0.178 -0.167 0.4089 0.3411 0.8464 Bcc 0.0019 1.019 0.364 0.340 0.9108 -0.0941 -0.4020 Baa -0.0011 -0.564 -0.201 -0.188 -0.2599 0.9639 -0.0579 17 H(1) Bbb -0.0010 -0.550 -0.196 -0.184 0.2645 0.1287 0.9558 Bcc 0.0021 1.115 0.398 0.372 0.9287 0.2331 -0.2884 Baa -0.0005 -0.274 -0.098 -0.092 -0.0971 0.9725 -0.2119 18 H(1) Bbb -0.0005 -0.270 -0.096 -0.090 0.2316 0.2291 0.9455 Bcc 0.0010 0.544 0.194 0.181 0.9680 0.0427 -0.2474 Baa -0.0008 0.055 0.020 0.018 -0.1506 0.8916 0.4270 19 O(17) Bbb -0.0007 0.052 0.019 0.017 -0.1119 -0.4445 0.8888 Bcc 0.0015 -0.107 -0.038 -0.036 0.9823 0.0861 0.1667 Baa -0.0005 -0.258 -0.092 -0.086 -0.0521 0.9429 -0.3291 20 H(1) Bbb -0.0005 -0.256 -0.091 -0.085 -0.1417 0.3192 0.9370 Bcc 0.0010 0.514 0.183 0.171 0.9885 0.0955 0.1170 Baa -0.8477 61.341 21.888 20.461 0.8820 0.2293 -0.4117 21 O(17) Bbb -0.7531 54.492 19.444 18.177 -0.3514 0.9021 -0.2503 Bcc 1.6008 -115.834 -41.332 -38.638 0.3140 0.3655 0.8763 Baa -1.5406 111.478 39.778 37.185 0.9467 -0.1935 -0.2576 22 O(17) Bbb -1.5045 108.862 38.845 36.312 0.0750 0.9099 -0.4079 Bcc 3.0451 -220.340 -78.623 -73.497 0.3133 0.3668 0.8760 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000136990 -0.001425499 0.002795019 2 6 0.000767357 -0.001277294 0.000238551 3 1 -0.000566382 -0.002495083 -0.001714902 4 1 0.003163284 -0.000418579 -0.000409622 5 6 -0.001554338 -0.002728383 -0.002775549 6 6 -0.000556331 0.000856379 0.000861619 7 1 -0.000189439 -0.000426911 0.003119602 8 1 -0.001093289 0.002805103 0.000211077 9 6 -0.000004001 -0.000376434 -0.000618546 10 1 -0.000158497 0.000292385 -0.003188575 11 1 0.000776787 -0.003224374 -0.000071795 12 6 0.002067952 -0.005855755 0.001239826 13 1 -0.000852480 -0.000413948 0.002866881 14 1 -0.002172505 -0.002010647 -0.001298329 15 6 0.000370372 0.000748907 -0.001328332 16 1 -0.000862959 -0.001352698 -0.002598381 17 1 -0.000982818 0.002888068 -0.000735883 18 1 0.002887250 0.000553229 -0.001256085 19 8 -0.004381222 0.004276109 0.007125699 20 1 0.008546662 0.001637595 -0.001043709 21 8 0.014565706 0.004863941 -0.007172910 22 8 -0.019908098 0.003083891 0.005754343 ------------------------------------------------------------------- Cartesian Forces: Max 0.019908098 RMS 0.004035848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020899515 RMS 0.003142115 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00283 0.00286 0.00301 0.00487 Eigenvalues --- 0.00827 0.01114 0.03156 0.03503 0.03956 Eigenvalues --- 0.04689 0.04804 0.05303 0.05383 0.05399 Eigenvalues --- 0.05424 0.05574 0.05582 0.06012 0.06728 Eigenvalues --- 0.08465 0.08850 0.11370 0.12271 0.12575 Eigenvalues --- 0.13564 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16825 Eigenvalues --- 0.21916 0.21980 0.21990 0.25000 0.28368 Eigenvalues --- 0.28827 0.28852 0.28956 0.30259 0.33958 Eigenvalues --- 0.34012 0.34022 0.34047 0.34056 0.34196 Eigenvalues --- 0.34234 0.34252 0.34287 0.34316 0.34331 Eigenvalues --- 0.34377 0.36296 0.39088 0.53987 0.61334 RFO step: Lambda=-2.73033343D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02922228 RMS(Int)= 0.00007796 Iteration 2 RMS(Cart)= 0.00011406 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06848 -0.00308 0.00000 -0.00891 -0.00891 2.05957 R2 2.06937 -0.00298 0.00000 -0.00865 -0.00865 2.06072 R3 2.07252 -0.00314 0.00000 -0.00916 -0.00916 2.06335 R4 2.90365 -0.00664 0.00000 -0.02282 -0.02282 2.88082 R5 2.91342 -0.00771 0.00000 -0.02693 -0.02693 2.88648 R6 2.90313 -0.00667 0.00000 -0.02291 -0.02291 2.88022 R7 2.72811 -0.00944 0.00000 -0.02399 -0.02399 2.70413 R8 2.07401 -0.00313 0.00000 -0.00914 -0.00914 2.06487 R9 2.07001 -0.00299 0.00000 -0.00869 -0.00869 2.06132 R10 2.90095 -0.00689 0.00000 -0.02356 -0.02356 2.87740 R11 2.07235 -0.00317 0.00000 -0.00923 -0.00923 2.06313 R12 2.07310 -0.00329 0.00000 -0.00959 -0.00959 2.06351 R13 2.87450 -0.00642 0.00000 -0.02103 -0.02103 2.85347 R14 2.06799 -0.00297 0.00000 -0.00857 -0.00857 2.05942 R15 2.06699 -0.00320 0.00000 -0.00923 -0.00923 2.05777 R16 2.76922 -0.00949 0.00000 -0.02594 -0.02594 2.74328 R17 2.06907 -0.00296 0.00000 -0.00858 -0.00858 2.06049 R18 2.06775 -0.00308 0.00000 -0.00890 -0.00890 2.05885 R19 2.07292 -0.00312 0.00000 -0.00911 -0.00911 2.06381 R20 1.82743 -0.00870 0.00000 -0.01604 -0.01604 1.81139 R21 2.49900 -0.02090 0.00000 -0.03392 -0.03392 2.46508 A1 1.89828 0.00060 0.00000 0.00269 0.00267 1.90096 A2 1.88535 0.00070 0.00000 0.00553 0.00553 1.89088 A3 1.92725 -0.00046 0.00000 -0.00275 -0.00276 1.92449 A4 1.87078 0.00076 0.00000 0.00449 0.00448 1.87526 A5 1.95447 -0.00085 0.00000 -0.00584 -0.00585 1.94861 A6 1.92552 -0.00064 0.00000 -0.00344 -0.00344 1.92207 A7 1.95833 -0.00035 0.00000 -0.00545 -0.00549 1.95284 A8 1.93664 0.00012 0.00000 -0.00276 -0.00282 1.93383 A9 1.90343 0.00010 0.00000 0.00450 0.00452 1.90795 A10 1.95571 -0.00036 0.00000 -0.00568 -0.00572 1.94999 A11 1.79812 0.00045 0.00000 0.00659 0.00661 1.80473 A12 1.90562 0.00008 0.00000 0.00411 0.00412 1.90975 A13 1.87277 0.00094 0.00000 0.00381 0.00380 1.87657 A14 1.87663 0.00083 0.00000 0.00200 0.00198 1.87861 A15 2.02559 -0.00288 0.00000 -0.01493 -0.01495 2.01064 A16 1.85810 -0.00021 0.00000 0.00630 0.00628 1.86438 A17 1.90795 0.00071 0.00000 0.00243 0.00242 1.91037 A18 1.91530 0.00079 0.00000 0.00213 0.00210 1.91741 A19 1.94067 0.00017 0.00000 -0.00162 -0.00162 1.93905 A20 1.93058 0.00017 0.00000 -0.00072 -0.00071 1.92987 A21 1.97551 -0.00151 0.00000 -0.00800 -0.00800 1.96751 A22 1.85995 -0.00004 0.00000 0.00425 0.00423 1.86418 A23 1.89096 0.00065 0.00000 0.00306 0.00304 1.89400 A24 1.86077 0.00066 0.00000 0.00402 0.00401 1.86478 A25 1.96991 -0.00033 0.00000 -0.00388 -0.00389 1.96602 A26 1.96161 -0.00011 0.00000 -0.00136 -0.00136 1.96025 A27 1.88375 -0.00089 0.00000 -0.00447 -0.00447 1.87928 A28 1.91129 0.00030 0.00000 0.00374 0.00373 1.91503 A29 1.86822 0.00053 0.00000 0.00233 0.00231 1.87053 A30 1.86334 0.00057 0.00000 0.00412 0.00412 1.86745 A31 1.95329 -0.00082 0.00000 -0.00546 -0.00547 1.94782 A32 1.92700 -0.00050 0.00000 -0.00306 -0.00307 1.92393 A33 1.92642 -0.00065 0.00000 -0.00353 -0.00354 1.92289 A34 1.89618 0.00061 0.00000 0.00296 0.00294 1.89912 A35 1.87062 0.00076 0.00000 0.00464 0.00463 1.87525 A36 1.88824 0.00069 0.00000 0.00510 0.00510 1.89334 A37 1.89875 -0.00187 0.00000 -0.01152 -0.01152 1.88723 A38 1.94927 -0.00367 0.00000 -0.01452 -0.01452 1.93476 D1 0.95227 0.00022 0.00000 0.00007 0.00007 0.95234 D2 -3.12823 -0.00043 0.00000 -0.01386 -0.01385 3.14110 D3 -1.02846 -0.00020 0.00000 -0.00758 -0.00758 -1.03604 D4 -1.16591 0.00037 0.00000 0.00255 0.00254 -1.16337 D5 1.03677 -0.00029 0.00000 -0.01138 -0.01138 1.02539 D6 3.13654 -0.00006 0.00000 -0.00511 -0.00510 3.13143 D7 3.03514 0.00040 0.00000 0.00301 0.00300 3.03814 D8 -1.04537 -0.00026 0.00000 -0.01092 -0.01092 -1.05629 D9 1.05440 -0.00003 0.00000 -0.00465 -0.00465 1.04975 D10 -1.07793 0.00010 0.00000 -0.00130 -0.00129 -1.07922 D11 -3.07074 -0.00052 0.00000 -0.01139 -0.01138 -3.08212 D12 1.06092 -0.00020 0.00000 -0.00535 -0.00534 1.05559 D13 3.01295 0.00050 0.00000 0.01120 0.01119 3.02414 D14 1.02014 -0.00012 0.00000 0.00111 0.00110 1.02124 D15 -1.13138 0.00020 0.00000 0.00716 0.00714 -1.12424 D16 0.96683 0.00032 0.00000 0.00525 0.00525 0.97208 D17 -1.02598 -0.00030 0.00000 -0.00484 -0.00484 -1.03082 D18 3.10569 0.00002 0.00000 0.00120 0.00120 3.10689 D19 -1.04852 0.00028 0.00000 0.00937 0.00936 -1.03916 D20 3.12013 0.00040 0.00000 0.01143 0.01142 3.13155 D21 1.03325 0.00027 0.00000 0.00929 0.00929 1.04254 D22 1.15561 -0.00037 0.00000 -0.00442 -0.00441 1.15120 D23 -0.95893 -0.00025 0.00000 -0.00235 -0.00235 -0.96128 D24 -3.04580 -0.00037 0.00000 -0.00449 -0.00448 -3.05029 D25 3.13620 0.00003 0.00000 0.00286 0.00286 3.13905 D26 1.02166 0.00015 0.00000 0.00492 0.00492 1.02658 D27 -1.06522 0.00002 0.00000 0.00278 0.00278 -1.06243 D28 -1.09259 -0.00012 0.00000 -0.00084 -0.00083 -1.09342 D29 3.10738 -0.00001 0.00000 -0.00009 -0.00009 3.10728 D30 1.02616 0.00013 0.00000 0.00110 0.00109 1.02725 D31 1.00484 0.00001 0.00000 -0.00484 -0.00484 0.99999 D32 -1.05818 -0.00015 0.00000 -0.00864 -0.00863 -1.06682 D33 3.13813 -0.00010 0.00000 -0.00788 -0.00787 3.13026 D34 3.12508 -0.00022 0.00000 -0.00851 -0.00851 3.11656 D35 1.06206 -0.00039 0.00000 -0.01231 -0.01230 1.04976 D36 -1.02481 -0.00034 0.00000 -0.01154 -0.01154 -1.03636 D37 -1.12637 0.00039 0.00000 0.00170 0.00169 -1.12468 D38 3.09380 0.00022 0.00000 -0.00210 -0.00210 3.09170 D39 1.00693 0.00027 0.00000 -0.00134 -0.00134 1.00559 D40 0.87309 -0.00003 0.00000 -0.00106 -0.00105 0.87203 D41 3.04524 0.00001 0.00000 -0.00018 -0.00018 3.04505 D42 -1.18787 0.00009 0.00000 0.00127 0.00126 -1.18660 D43 3.03388 -0.00037 0.00000 -0.00637 -0.00638 3.02750 D44 -1.07716 -0.00032 0.00000 -0.00550 -0.00551 -1.08266 D45 0.97293 -0.00025 0.00000 -0.00405 -0.00406 0.96886 D46 -1.25339 0.00022 0.00000 0.00201 0.00202 -1.25136 D47 0.91876 0.00027 0.00000 0.00288 0.00289 0.92165 D48 2.96885 0.00034 0.00000 0.00433 0.00434 2.97318 D49 3.10944 -0.00016 0.00000 -0.00690 -0.00690 3.10255 D50 0.98431 0.00043 0.00000 -0.00110 -0.00109 0.98323 D51 -1.06122 -0.00046 0.00000 -0.00864 -0.00865 -1.06988 Item Value Threshold Converged? Maximum Force 0.020900 0.000450 NO RMS Force 0.003142 0.000300 NO Maximum Displacement 0.119250 0.001800 NO RMS Displacement 0.029212 0.001200 NO Predicted change in Energy=-1.378185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.272934 1.615152 -1.207651 2 6 0 -2.404893 1.229378 -0.196911 3 1 0 -1.992753 1.947889 0.512343 4 1 0 -3.475281 1.149086 0.003154 5 6 0 -1.742188 -0.136914 -0.062510 6 6 0 -0.271923 -0.099734 -0.474914 7 1 0 -0.232952 0.187937 -1.528330 8 1 0 0.115049 -1.117593 -0.411131 9 6 0 0.606517 0.839641 0.340187 10 1 0 0.567331 0.591438 1.402636 11 1 0 0.259035 1.870328 0.243649 12 6 0 2.049654 0.821032 -0.103749 13 1 0 2.159091 0.948526 -1.180517 14 1 0 2.652119 1.563510 0.417323 15 6 0 -1.918885 -0.687810 1.347567 16 1 0 -1.481740 -0.025241 2.095101 17 1 0 -1.450952 -1.668205 1.430450 18 1 0 -2.980711 -0.790109 1.581644 19 8 0 -2.327916 -1.041758 -1.003698 20 1 0 -3.256075 -1.139854 -0.785270 21 8 0 2.597188 -0.480948 0.231563 22 8 0 3.834452 -0.581616 -0.169269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089876 0.000000 3 H 1.774147 1.090487 0.000000 4 H 1.768871 1.091880 1.759332 0.000000 5 C 2.159346 1.524465 2.177073 2.159101 0.000000 6 C 2.735284 2.528514 2.851087 3.471253 1.527462 7 H 2.510239 2.752199 3.218491 3.712404 2.128838 8 H 3.715481 3.450256 3.833121 4.266137 2.128989 9 C 3.359830 3.083660 2.830911 4.107361 2.575313 10 H 3.991077 3.435060 3.030943 4.314190 2.830376 11 H 2.929548 2.775144 2.269089 3.810924 2.850903 12 C 4.531445 4.474195 4.241514 5.535698 3.911193 13 H 4.481961 4.677212 4.593726 5.760855 4.200964 14 H 5.186459 5.105125 4.661718 6.155348 4.736203 15 C 3.458052 2.509428 2.765857 2.757535 1.524148 16 H 3.771611 2.771209 2.580600 3.119213 2.176141 17 H 4.291348 3.457498 3.769961 3.751294 2.158380 18 H 3.750519 2.751936 3.100983 2.548864 2.159594 19 O 2.665294 2.411408 3.368785 2.670205 1.430963 20 H 2.955508 2.585330 3.579656 2.430824 1.954513 21 O 5.493911 5.303736 5.200543 6.291586 4.362914 22 O 6.572989 6.496914 6.389000 7.513804 5.595362 6 7 8 9 10 6 C 0.000000 7 H 1.092684 0.000000 8 H 1.090804 1.753182 0.000000 9 C 1.522652 2.149601 2.153319 0.000000 10 H 2.169622 3.064936 2.532805 1.091759 0.000000 11 H 2.163190 2.492469 3.062211 1.091961 1.753241 12 C 2.524935 2.764152 2.755984 1.509991 2.125839 13 H 2.739809 2.534037 3.006478 2.175979 3.055141 14 H 3.480300 3.741845 3.783038 2.171273 2.502420 15 C 2.525818 3.446750 2.722980 3.118585 2.796566 16 H 2.841511 3.838512 3.166097 2.861566 2.249110 17 H 2.735074 3.699077 2.479306 3.422155 3.029890 18 H 3.470387 4.263648 3.696231 4.131041 3.811735 19 O 2.322527 2.485208 2.514948 3.735851 4.103685 20 H 3.175426 3.384440 3.391894 4.483822 4.733153 21 O 2.979300 3.399165 2.641853 2.391344 2.577157 22 O 4.145834 4.356953 3.765598 3.563577 3.810645 11 12 13 14 15 11 H 0.000000 12 C 2.104287 0.000000 13 H 2.547191 1.089798 0.000000 14 H 2.418915 1.088923 1.781677 0.000000 15 C 3.536387 4.486895 5.069388 5.179563 0.000000 16 H 3.170387 4.245217 4.993350 4.735806 1.090367 17 H 4.105334 4.561175 5.166899 5.320301 1.089498 18 H 4.400467 5.544448 6.088510 6.214816 1.092123 19 O 4.090041 4.841799 4.911795 5.797195 2.412682 20 H 4.740871 5.697394 5.817351 6.607659 2.557619 21 O 3.315961 1.451682 2.056525 2.053615 4.656518 22 O 4.355013 2.270951 2.484108 2.518644 5.950878 16 17 18 19 20 16 H 0.000000 17 H 1.772581 0.000000 18 H 1.759424 1.770331 0.000000 19 O 3.369255 2.662063 2.678332 0.000000 20 H 3.561904 2.906379 2.408408 0.958547 0.000000 21 O 4.507560 4.385698 5.747282 5.108524 5.977356 22 O 5.805069 5.628079 7.039574 6.235606 7.139093 21 22 21 O 0.000000 22 O 1.304463 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.266488 1.613539 -1.205400 2 6 0 -2.395421 1.230058 -0.193398 3 1 0 -1.980191 1.949678 0.512925 4 1 0 -3.465207 1.151252 0.010440 5 6 0 -1.733608 -0.136597 -0.058301 6 6 0 -0.264704 -0.101752 -0.475730 7 1 0 -0.228999 0.183626 -1.529885 8 1 0 0.121481 -1.119854 -0.411069 9 6 0 0.617396 0.838496 0.334396 10 1 0 0.581545 0.592605 1.397501 11 1 0 0.270602 1.869317 0.236821 12 6 0 2.059012 0.817512 -0.114352 13 1 0 2.164947 0.942594 -1.191753 14 1 0 2.663956 1.560507 0.403097 15 6 0 -1.906096 -0.684301 1.353540 16 1 0 -1.465787 -0.020566 2.098177 17 1 0 -1.438849 -1.664978 1.436948 18 1 0 -2.967227 -0.785049 1.591408 19 8 0 -2.323389 -1.042873 -0.995572 20 1 0 -3.250903 -1.139584 -0.773811 21 8 0 2.606394 -0.484289 0.221903 22 8 0 3.842202 -0.587036 -0.182874 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3833115 0.6707219 0.6472772 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.8885475488 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.8739849861 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r025-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001432 -0.000907 0.000401 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044791386 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000087410 0.000206669 0.000019494 2 6 -0.000444949 0.000787184 0.000070781 3 1 -0.000424812 -0.000011279 -0.000137884 4 1 -0.000043114 0.000217833 -0.000058683 5 6 -0.000063594 -0.001795370 -0.002232987 6 6 0.000113812 0.000307425 0.000389060 7 1 0.000188666 -0.000057163 -0.000057116 8 1 0.000147631 -0.000018543 -0.000227348 9 6 0.000412877 0.001304256 -0.000489437 10 1 0.000133921 0.000153664 -0.000115940 11 1 -0.000101989 -0.000202924 0.000107270 12 6 -0.000436000 -0.002686195 0.001759842 13 1 -0.000057775 0.000278705 -0.000067241 14 1 0.000220781 0.000177292 -0.000155492 15 6 -0.000138955 -0.000193581 0.000878940 16 1 -0.000411791 -0.000311622 0.000075921 17 1 -0.000045290 -0.000052460 0.000211799 18 1 0.000031028 -0.000097322 0.000213893 19 8 -0.000804110 0.001035228 0.001655476 20 1 -0.000038894 -0.000545986 -0.000704232 21 8 0.004867524 0.002996876 -0.002771357 22 8 -0.003017558 -0.001492687 0.001635242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867524 RMS 0.001124522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004580498 RMS 0.000764252 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.38D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 5.0454D-01 2.9542D-01 Trust test= 9.25D-01 RLast= 9.85D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00282 0.00286 0.00301 0.00487 Eigenvalues --- 0.00826 0.01114 0.03242 0.03551 0.04077 Eigenvalues --- 0.04749 0.04834 0.05346 0.05437 0.05449 Eigenvalues --- 0.05455 0.05608 0.05613 0.05952 0.06680 Eigenvalues --- 0.08379 0.08694 0.11333 0.12210 0.12467 Eigenvalues --- 0.13534 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.16233 0.16754 Eigenvalues --- 0.21875 0.21970 0.22292 0.24768 0.28497 Eigenvalues --- 0.28839 0.28916 0.29937 0.32147 0.33966 Eigenvalues --- 0.34009 0.34034 0.34048 0.34128 0.34191 Eigenvalues --- 0.34237 0.34243 0.34299 0.34325 0.34359 Eigenvalues --- 0.35473 0.36654 0.38916 0.53438 0.57084 RFO step: Lambda=-2.28783612D-04 EMin= 2.30008271D-03 Quartic linear search produced a step of -0.07276. Iteration 1 RMS(Cart)= 0.01569076 RMS(Int)= 0.00011970 Iteration 2 RMS(Cart)= 0.00014627 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00004 0.00065 -0.00129 -0.00064 2.05893 R2 2.06072 -0.00026 0.00063 -0.00206 -0.00143 2.05929 R3 2.06335 0.00002 0.00067 -0.00140 -0.00074 2.06262 R4 2.88082 0.00152 0.00166 0.00128 0.00294 2.88376 R5 2.88648 0.00240 0.00196 0.00356 0.00552 2.89200 R6 2.88022 0.00158 0.00167 0.00144 0.00311 2.88333 R7 2.70413 -0.00059 0.00175 -0.00518 -0.00343 2.70070 R8 2.06487 0.00005 0.00066 -0.00132 -0.00065 2.06422 R9 2.06132 0.00006 0.00063 -0.00122 -0.00059 2.06073 R10 2.87740 0.00143 0.00171 0.00086 0.00257 2.87997 R11 2.06313 -0.00015 0.00067 -0.00187 -0.00120 2.06193 R12 2.06351 -0.00017 0.00070 -0.00197 -0.00128 2.06223 R13 2.85347 0.00140 0.00153 0.00096 0.00249 2.85596 R14 2.05942 0.00009 0.00062 -0.00110 -0.00048 2.05894 R15 2.05777 0.00017 0.00067 -0.00100 -0.00033 2.05743 R16 2.74328 -0.00091 0.00189 -0.00642 -0.00453 2.73875 R17 2.06049 -0.00030 0.00062 -0.00217 -0.00155 2.05895 R18 2.05885 0.00004 0.00065 -0.00129 -0.00064 2.05821 R19 2.06381 0.00002 0.00066 -0.00137 -0.00071 2.06311 R20 1.81139 -0.00007 0.00117 -0.00263 -0.00146 1.80993 R21 2.46508 -0.00325 0.00247 -0.01022 -0.00775 2.45733 A1 1.90096 -0.00023 -0.00019 -0.00031 -0.00050 1.90046 A2 1.89088 -0.00023 -0.00040 -0.00057 -0.00098 1.88991 A3 1.92449 0.00022 0.00020 0.00103 0.00123 1.92572 A4 1.87526 -0.00032 -0.00033 -0.00158 -0.00191 1.87335 A5 1.94861 0.00034 0.00043 0.00110 0.00152 1.95013 A6 1.92207 0.00019 0.00025 0.00021 0.00047 1.92254 A7 1.95284 0.00013 0.00040 0.00172 0.00212 1.95496 A8 1.93383 -0.00012 0.00020 -0.00169 -0.00149 1.93233 A9 1.90795 -0.00013 -0.00033 -0.00219 -0.00253 1.90541 A10 1.94999 0.00019 0.00042 0.00197 0.00239 1.95238 A11 1.80473 0.00014 -0.00048 0.00301 0.00254 1.80727 A12 1.90975 -0.00020 -0.00030 -0.00275 -0.00306 1.90669 A13 1.87657 -0.00058 -0.00028 -0.00069 -0.00096 1.87560 A14 1.87861 -0.00068 -0.00014 -0.00101 -0.00116 1.87745 A15 2.01064 0.00234 0.00109 0.00886 0.00994 2.02058 A16 1.86438 0.00024 -0.00046 -0.00272 -0.00319 1.86119 A17 1.91037 -0.00079 -0.00018 -0.00337 -0.00356 1.90681 A18 1.91741 -0.00066 -0.00015 -0.00180 -0.00196 1.91544 A19 1.93905 0.00000 0.00012 -0.00015 -0.00003 1.93902 A20 1.92987 -0.00026 0.00005 -0.00101 -0.00096 1.92891 A21 1.96751 0.00053 0.00058 0.00134 0.00192 1.96943 A22 1.86418 0.00003 -0.00031 -0.00051 -0.00082 1.86336 A23 1.89400 -0.00036 -0.00022 -0.00191 -0.00213 1.89187 A24 1.86478 0.00003 -0.00029 0.00221 0.00192 1.86670 A25 1.96602 -0.00053 0.00028 -0.00379 -0.00352 1.96250 A26 1.96025 -0.00009 0.00010 -0.00018 -0.00009 1.96016 A27 1.87928 0.00159 0.00033 0.00712 0.00744 1.88672 A28 1.91503 0.00001 -0.00027 -0.00271 -0.00299 1.91204 A29 1.87053 -0.00037 -0.00017 0.00045 0.00029 1.87083 A30 1.86745 -0.00059 -0.00030 -0.00044 -0.00075 1.86671 A31 1.94782 0.00044 0.00040 0.00182 0.00221 1.95003 A32 1.92393 0.00020 0.00022 0.00088 0.00110 1.92503 A33 1.92289 0.00018 0.00026 0.00005 0.00030 1.92319 A34 1.89912 -0.00025 -0.00021 -0.00023 -0.00045 1.89868 A35 1.87525 -0.00037 -0.00034 -0.00181 -0.00214 1.87311 A36 1.89334 -0.00023 -0.00037 -0.00084 -0.00121 1.89213 A37 1.88723 0.00161 0.00084 0.00745 0.00829 1.89552 A38 1.93476 0.00458 0.00106 0.01466 0.01572 1.95048 D1 0.95234 -0.00005 -0.00001 -0.01827 -0.01828 0.93406 D2 3.14110 0.00021 0.00101 -0.01569 -0.01468 3.12642 D3 -1.03604 -0.00021 0.00055 -0.02159 -0.02104 -1.05709 D4 -1.16337 -0.00013 -0.00019 -0.01933 -0.01952 -1.18289 D5 1.02539 0.00012 0.00083 -0.01675 -0.01592 1.00947 D6 3.13143 -0.00029 0.00037 -0.02266 -0.02228 3.10915 D7 3.03814 -0.00007 -0.00022 -0.01820 -0.01841 3.01972 D8 -1.05629 0.00018 0.00079 -0.01561 -0.01482 -1.07111 D9 1.04975 -0.00023 0.00034 -0.02152 -0.02118 1.02857 D10 -1.07922 -0.00014 0.00009 -0.00828 -0.00819 -1.08741 D11 -3.08212 0.00020 0.00083 -0.00428 -0.00345 -3.08557 D12 1.05559 -0.00003 0.00039 -0.00722 -0.00683 1.04875 D13 3.02414 -0.00022 -0.00081 -0.00887 -0.00969 3.01446 D14 1.02124 0.00012 -0.00008 -0.00487 -0.00494 1.01630 D15 -1.12424 -0.00011 -0.00052 -0.00781 -0.00833 -1.13256 D16 0.97208 -0.00016 -0.00038 -0.00830 -0.00869 0.96339 D17 -1.03082 0.00019 0.00035 -0.00430 -0.00395 -1.03477 D18 3.10689 -0.00004 -0.00009 -0.00725 -0.00733 3.09955 D19 -1.03916 -0.00009 -0.00068 0.01403 0.01336 -1.02580 D20 3.13155 -0.00020 -0.00083 0.01251 0.01168 -3.13995 D21 1.04254 -0.00015 -0.00068 0.01297 0.01229 1.05484 D22 1.15120 0.00012 0.00032 0.01648 0.01680 1.16800 D23 -0.96128 0.00001 0.00017 0.01496 0.01513 -0.94615 D24 -3.05029 0.00006 0.00033 0.01541 0.01574 -3.03455 D25 3.13905 0.00028 -0.00021 0.01962 0.01941 -3.12473 D26 1.02658 0.00017 -0.00036 0.01810 0.01774 1.04431 D27 -1.06243 0.00022 -0.00020 0.01855 0.01835 -1.04409 D28 -1.09342 0.00018 0.00006 0.00319 0.00325 -1.09017 D29 3.10728 0.00002 0.00001 0.00061 0.00062 3.10791 D30 1.02725 -0.00018 -0.00008 -0.00199 -0.00207 1.02518 D31 0.99999 -0.00005 0.00035 -0.01199 -0.01163 0.98836 D32 -1.06682 0.00008 0.00063 -0.01061 -0.00998 -1.07679 D33 3.13026 -0.00013 0.00057 -0.01362 -0.01305 3.11721 D34 3.11656 0.00023 0.00062 -0.00928 -0.00867 3.10789 D35 1.04976 0.00035 0.00089 -0.00790 -0.00701 1.04274 D36 -1.03636 0.00014 0.00084 -0.01092 -0.01008 -1.04644 D37 -1.12468 -0.00032 -0.00012 -0.01560 -0.01572 -1.14040 D38 3.09170 -0.00019 0.00015 -0.01422 -0.01406 3.07764 D39 1.00559 -0.00041 0.00010 -0.01723 -0.01713 0.98846 D40 0.87203 0.00021 0.00008 0.00218 0.00225 0.87429 D41 3.04505 -0.00027 0.00001 -0.00457 -0.00455 3.04050 D42 -1.18660 -0.00005 -0.00009 -0.00074 -0.00082 -1.18743 D43 3.02750 0.00031 0.00046 0.00151 0.00197 3.02948 D44 -1.08266 -0.00016 0.00040 -0.00523 -0.00483 -1.08749 D45 0.96886 0.00006 0.00030 -0.00140 -0.00110 0.96777 D46 -1.25136 0.00019 -0.00015 0.00111 0.00095 -1.25041 D47 0.92165 -0.00029 -0.00021 -0.00564 -0.00585 0.91580 D48 2.97318 -0.00007 -0.00032 -0.00181 -0.00212 2.97106 D49 3.10255 -0.00016 0.00050 -0.00668 -0.00618 3.09637 D50 0.98323 -0.00021 0.00008 -0.00639 -0.00632 0.97690 D51 -1.06988 0.00027 0.00063 -0.00325 -0.00262 -1.07249 Item Value Threshold Converged? Maximum Force 0.004580 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.054221 0.001800 NO RMS Displacement 0.015672 0.001200 NO Predicted change in Energy=-1.220706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.270211 1.629301 -1.192286 2 6 0 -2.415006 1.229404 -0.189185 3 1 0 -2.021446 1.942282 0.534987 4 1 0 -3.487586 1.140047 -0.007702 5 6 0 -1.744491 -0.135358 -0.060453 6 6 0 -0.271455 -0.091912 -0.473185 7 1 0 -0.234640 0.191399 -1.527503 8 1 0 0.118453 -1.108304 -0.409187 9 6 0 0.614671 0.851162 0.331805 10 1 0 0.573432 0.615847 1.396455 11 1 0 0.273396 1.882077 0.223880 12 6 0 2.059992 0.817003 -0.108565 13 1 0 2.169280 0.933072 -1.186385 14 1 0 2.665260 1.564483 0.401624 15 6 0 -1.923682 -0.694001 1.348041 16 1 0 -1.505494 -0.028160 2.102290 17 1 0 -1.441387 -1.666870 1.432800 18 1 0 -2.985097 -0.814529 1.573398 19 8 0 -2.329750 -1.036573 -1.002653 20 1 0 -3.257630 -1.141329 -0.789590 21 8 0 2.606485 -0.479182 0.240257 22 8 0 3.838141 -0.605725 -0.157176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089539 0.000000 3 H 1.772939 1.089730 0.000000 4 H 1.767658 1.091489 1.757174 0.000000 5 C 2.161353 1.526020 2.178953 2.160514 0.000000 6 C 2.733991 2.534037 2.866501 3.475327 1.530383 7 H 2.514654 2.760896 3.242242 3.713676 2.130413 8 H 3.716644 3.454228 3.844048 4.268465 2.130446 9 C 3.354235 3.097328 2.860234 4.126407 2.587031 10 H 3.976804 3.438237 3.038906 4.328778 2.838954 11 H 2.922217 2.797161 2.316616 3.840472 2.867535 12 C 4.537063 4.494684 4.282353 5.557892 3.922168 13 H 4.493756 4.700840 4.641531 5.782064 4.210329 14 H 5.186870 5.125470 4.703800 6.181037 4.748566 15 C 3.459924 2.510767 2.760543 2.765423 1.525794 16 H 3.766457 2.767587 2.570075 3.121772 2.178547 17 H 4.294504 3.459360 3.764109 3.760420 2.160372 18 H 3.759305 2.758507 3.099504 2.563735 2.160982 19 O 2.673274 2.409077 3.366447 2.658607 1.429146 20 H 2.968763 2.586673 3.576494 2.422582 1.957858 21 O 5.502731 5.321566 5.231453 6.310396 4.374887 22 O 6.586255 6.516945 6.426989 7.532353 5.603247 6 7 8 9 10 6 C 0.000000 7 H 1.092340 0.000000 8 H 1.090493 1.750580 0.000000 9 C 1.524013 2.147939 2.152861 0.000000 10 H 2.170325 3.063114 2.537725 1.091124 0.000000 11 H 2.163191 2.486732 3.060582 1.091285 1.751654 12 C 2.528778 2.769495 2.750774 1.511307 2.124949 13 H 2.741611 2.538754 2.996188 2.174493 3.052609 14 H 3.483279 3.743837 3.779873 2.172238 2.503066 15 C 2.531646 3.450442 2.725768 3.140620 2.820217 16 H 2.856569 3.852100 3.179848 2.898779 2.287987 17 H 2.735327 3.697674 2.477502 3.432207 3.044933 18 H 3.474842 4.265265 3.694451 4.156249 3.839325 19 O 2.325790 2.484526 2.520128 3.743519 4.112746 20 H 3.180980 3.385137 3.397607 4.496917 4.748000 21 O 2.990237 3.412718 2.647240 2.396982 2.582477 22 O 4.153630 4.370440 3.761938 3.571047 3.816324 11 12 13 14 15 11 H 0.000000 12 C 2.106379 0.000000 13 H 2.546337 1.089546 0.000000 14 H 2.419396 1.088747 1.779452 0.000000 15 C 3.567501 4.502721 5.081635 5.201427 0.000000 16 H 3.215879 4.279588 5.024272 4.777443 1.089549 17 H 4.122741 4.561260 5.163017 5.326304 1.089159 18 H 4.439669 5.562717 6.102304 6.241738 1.091748 19 O 4.098691 4.848193 4.914726 5.804104 2.409981 20 H 4.757757 5.707536 5.823396 6.619747 2.559099 21 O 3.319506 1.449285 2.054487 2.050869 4.668592 22 O 4.363688 2.277790 2.492441 2.529369 5.955843 16 17 18 19 20 16 H 0.000000 17 H 1.771355 0.000000 18 H 1.757080 1.768981 0.000000 19 O 3.367041 2.667938 2.667362 0.000000 20 H 3.559789 2.917867 2.400996 0.957774 0.000000 21 O 4.536404 4.383837 5.758082 5.120735 5.990566 22 O 5.830369 5.614932 7.042376 6.240460 7.144004 21 22 21 O 0.000000 22 O 1.300362 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.269079 1.638016 -1.171075 2 6 0 -2.409501 1.227900 -0.171485 3 1 0 -2.014010 1.933977 0.558277 4 1 0 -3.481261 1.135378 0.013232 5 6 0 -1.736828 -0.137238 -0.059037 6 6 0 -0.265455 -0.087802 -0.476996 7 1 0 -0.233069 0.206111 -1.528553 8 1 0 0.125938 -1.104293 -0.424702 9 6 0 0.622630 0.848269 0.333987 10 1 0 0.585802 0.602241 1.396374 11 1 0 0.279682 1.879784 0.237726 12 6 0 2.066276 0.820346 -0.112279 13 1 0 2.171247 0.947353 -1.189294 14 1 0 2.672602 1.563436 0.403042 15 6 0 -1.909881 -0.710199 1.344463 16 1 0 -1.489588 -0.051427 2.103733 17 1 0 -1.426075 -1.683261 1.417597 18 1 0 -2.970268 -0.834317 1.572695 19 8 0 -2.324631 -1.029698 -1.007964 20 1 0 -3.251551 -1.137753 -0.792382 21 8 0 2.615697 -0.478582 0.221412 22 8 0 3.845957 -0.599582 -0.182022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3747292 0.6678815 0.6441727 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.3247331446 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.3101948434 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r025-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005788 0.000068 -0.000321 Ang= -0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044895546 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000072038 0.000170311 -0.000260257 2 6 0.000276134 0.000373462 0.000110575 3 1 0.000206819 0.000320633 0.000175401 4 1 -0.000243035 -0.000045457 0.000036311 5 6 -0.000532085 -0.000648941 -0.000687832 6 6 -0.000168663 -0.000044329 0.000049785 7 1 -0.000077786 0.000046496 -0.000342880 8 1 0.000100795 -0.000336208 -0.000036370 9 6 -0.000161710 -0.000120529 0.000173511 10 1 -0.000198847 -0.000044601 0.000476903 11 1 -0.000024190 0.000281768 -0.000011043 12 6 0.000346548 -0.000883654 0.000036270 13 1 0.000101510 0.000273606 -0.000459116 14 1 0.000125224 0.000477060 0.000079161 15 6 0.000366141 0.000097268 0.000293856 16 1 0.000225597 0.000166705 0.000302730 17 1 0.000042175 -0.000280482 0.000089597 18 1 -0.000264068 -0.000012696 0.000037139 19 8 0.000882879 0.000060643 -0.000215258 20 1 -0.000476439 -0.000100859 0.000065772 21 8 0.000000671 0.000082574 0.000038947 22 8 -0.000455632 0.000167229 0.000046798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883654 RMS 0.000295774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849282 RMS 0.000223732 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-04 DEPred=-1.22D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 5.0454D-01 2.7104D-01 Trust test= 8.53D-01 RLast= 9.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00284 0.00296 0.00306 0.00486 Eigenvalues --- 0.00822 0.01114 0.03186 0.03548 0.04084 Eigenvalues --- 0.04783 0.04831 0.05300 0.05365 0.05423 Eigenvalues --- 0.05434 0.05602 0.05606 0.06257 0.06650 Eigenvalues --- 0.08393 0.08811 0.11357 0.12263 0.12541 Eigenvalues --- 0.13589 0.15797 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16054 0.16092 0.16767 Eigenvalues --- 0.21887 0.21938 0.23001 0.25677 0.28812 Eigenvalues --- 0.28841 0.29135 0.30031 0.31921 0.33964 Eigenvalues --- 0.34009 0.34034 0.34083 0.34116 0.34191 Eigenvalues --- 0.34236 0.34243 0.34303 0.34349 0.34362 Eigenvalues --- 0.35520 0.37293 0.38964 0.53400 0.55075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.11766240D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87577 0.12423 Iteration 1 RMS(Cart)= 0.00681368 RMS(Int)= 0.00002760 Iteration 2 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05893 0.00029 0.00008 0.00058 0.00066 2.05959 R2 2.05929 0.00040 0.00018 0.00067 0.00085 2.06014 R3 2.06262 0.00025 0.00009 0.00045 0.00055 2.06316 R4 2.88376 0.00065 -0.00036 0.00267 0.00230 2.88606 R5 2.89200 -0.00041 -0.00069 0.00007 -0.00062 2.89139 R6 2.88333 0.00063 -0.00039 0.00265 0.00226 2.88559 R7 2.70070 -0.00004 0.00043 -0.00092 -0.00049 2.70021 R8 2.06422 0.00034 0.00008 0.00071 0.00079 2.06501 R9 2.06073 0.00035 0.00007 0.00074 0.00081 2.06154 R10 2.87997 0.00019 -0.00032 0.00118 0.00086 2.88083 R11 2.06193 0.00048 0.00015 0.00094 0.00109 2.06301 R12 2.06223 0.00027 0.00016 0.00039 0.00055 2.06278 R13 2.85596 0.00019 -0.00031 0.00113 0.00082 2.85678 R14 2.05894 0.00049 0.00006 0.00113 0.00119 2.06013 R15 2.05743 0.00043 0.00004 0.00101 0.00105 2.05849 R16 2.73875 -0.00037 0.00056 -0.00197 -0.00141 2.73734 R17 2.05895 0.00040 0.00019 0.00063 0.00083 2.05977 R18 2.05821 0.00028 0.00008 0.00054 0.00062 2.05883 R19 2.06311 0.00027 0.00009 0.00051 0.00059 2.06370 R20 1.80993 0.00049 0.00018 0.00043 0.00061 1.81054 R21 2.45733 -0.00046 0.00096 -0.00251 -0.00154 2.45578 A1 1.90046 -0.00010 0.00006 -0.00060 -0.00054 1.89992 A2 1.88991 -0.00006 0.00012 -0.00076 -0.00064 1.88927 A3 1.92572 0.00015 -0.00015 0.00101 0.00086 1.92658 A4 1.87335 0.00003 0.00024 -0.00014 0.00009 1.87344 A5 1.95013 0.00004 -0.00019 0.00066 0.00047 1.95060 A6 1.92254 -0.00006 -0.00006 -0.00025 -0.00031 1.92223 A7 1.95496 -0.00015 -0.00026 -0.00216 -0.00243 1.95253 A8 1.93233 0.00003 0.00019 -0.00044 -0.00027 1.93207 A9 1.90541 0.00018 0.00031 0.00260 0.00291 1.90832 A10 1.95238 -0.00013 -0.00030 -0.00203 -0.00233 1.95005 A11 1.80727 -0.00008 -0.00031 0.00011 -0.00020 1.80706 A12 1.90669 0.00016 0.00038 0.00226 0.00264 1.90933 A13 1.87560 0.00020 0.00012 -0.00005 0.00007 1.87567 A14 1.87745 0.00025 0.00014 0.00044 0.00059 1.87803 A15 2.02058 -0.00085 -0.00123 -0.00123 -0.00246 2.01812 A16 1.86119 -0.00014 0.00040 -0.00039 0.00001 1.86120 A17 1.90681 0.00031 0.00044 0.00045 0.00089 1.90771 A18 1.91544 0.00028 0.00024 0.00080 0.00104 1.91649 A19 1.93902 -0.00004 0.00000 -0.00001 -0.00001 1.93901 A20 1.92891 0.00007 0.00012 -0.00030 -0.00018 1.92872 A21 1.96943 -0.00011 -0.00024 0.00014 -0.00010 1.96933 A22 1.86336 -0.00005 0.00010 -0.00072 -0.00062 1.86275 A23 1.89187 0.00017 0.00027 0.00112 0.00138 1.89325 A24 1.86670 -0.00004 -0.00024 -0.00026 -0.00050 1.86621 A25 1.96250 0.00010 0.00044 -0.00056 -0.00012 1.96238 A26 1.96016 -0.00004 0.00001 -0.00080 -0.00079 1.95937 A27 1.88672 -0.00038 -0.00092 0.00061 -0.00031 1.88641 A28 1.91204 -0.00012 0.00037 -0.00201 -0.00164 1.91040 A29 1.87083 0.00021 -0.00004 0.00167 0.00164 1.87246 A30 1.86671 0.00025 0.00009 0.00137 0.00146 1.86817 A31 1.95003 0.00006 -0.00027 0.00096 0.00068 1.95072 A32 1.92503 0.00012 -0.00014 0.00084 0.00070 1.92574 A33 1.92319 -0.00007 -0.00004 -0.00032 -0.00036 1.92283 A34 1.89868 -0.00008 0.00006 -0.00048 -0.00042 1.89826 A35 1.87311 0.00001 0.00027 -0.00035 -0.00009 1.87302 A36 1.89213 -0.00005 0.00015 -0.00073 -0.00058 1.89155 A37 1.89552 0.00011 -0.00103 0.00260 0.00157 1.89709 A38 1.95048 -0.00037 -0.00195 0.00250 0.00055 1.95103 D1 0.93406 0.00011 0.00227 0.00890 0.01117 0.94523 D2 3.12642 -0.00015 0.00182 0.00425 0.00607 3.13249 D3 -1.05709 0.00018 0.00261 0.00843 0.01105 -1.04604 D4 -1.18289 0.00011 0.00242 0.00851 0.01094 -1.17195 D5 1.00947 -0.00015 0.00198 0.00386 0.00584 1.01531 D6 3.10915 0.00018 0.00277 0.00805 0.01082 3.11997 D7 3.01972 0.00008 0.00229 0.00844 0.01072 3.03045 D8 -1.07111 -0.00018 0.00184 0.00379 0.00563 -1.06548 D9 1.02857 0.00015 0.00263 0.00797 0.01060 1.03917 D10 -1.08741 -0.00006 0.00102 -0.00420 -0.00318 -1.09059 D11 -3.08557 -0.00012 0.00043 -0.00394 -0.00351 -3.08908 D12 1.04875 -0.00009 0.00085 -0.00448 -0.00363 1.04512 D13 3.01446 0.00011 0.00120 -0.00036 0.00084 3.01530 D14 1.01630 0.00005 0.00061 -0.00011 0.00051 1.01681 D15 -1.13256 0.00008 0.00103 -0.00065 0.00038 -1.13218 D16 0.96339 0.00003 0.00108 -0.00211 -0.00103 0.96236 D17 -1.03477 -0.00002 0.00049 -0.00186 -0.00137 -1.03613 D18 3.09955 0.00001 0.00091 -0.00240 -0.00149 3.09807 D19 -1.02580 0.00017 -0.00166 -0.00401 -0.00567 -1.03147 D20 -3.13995 0.00016 -0.00145 -0.00463 -0.00608 3.13715 D21 1.05484 0.00018 -0.00153 -0.00405 -0.00558 1.04926 D22 1.16800 -0.00010 -0.00209 -0.00873 -0.01081 1.15718 D23 -0.94615 -0.00012 -0.00188 -0.00935 -0.01123 -0.95738 D24 -3.03455 -0.00009 -0.00196 -0.00877 -0.01072 -3.04527 D25 -3.12473 -0.00018 -0.00241 -0.00840 -0.01081 -3.13553 D26 1.04431 -0.00019 -0.00220 -0.00902 -0.01122 1.03309 D27 -1.04409 -0.00016 -0.00228 -0.00844 -0.01072 -1.05480 D28 -1.09017 -0.00013 -0.00040 -0.00150 -0.00191 -1.09208 D29 3.10791 0.00000 -0.00008 -0.00028 -0.00036 3.10754 D30 1.02518 0.00012 0.00026 0.00095 0.00121 1.02639 D31 0.98836 -0.00005 0.00145 -0.00665 -0.00520 0.98316 D32 -1.07679 -0.00001 0.00124 -0.00555 -0.00431 -1.08110 D33 3.11721 0.00006 0.00162 -0.00510 -0.00348 3.11373 D34 3.10789 -0.00015 0.00108 -0.00723 -0.00615 3.10174 D35 1.04274 -0.00011 0.00087 -0.00613 -0.00526 1.03748 D36 -1.04644 -0.00004 0.00125 -0.00568 -0.00443 -1.05087 D37 -1.14040 0.00001 0.00195 -0.00698 -0.00503 -1.14542 D38 3.07764 0.00005 0.00175 -0.00588 -0.00413 3.07350 D39 0.98846 0.00013 0.00213 -0.00543 -0.00330 0.98515 D40 0.87429 0.00005 -0.00028 -0.00053 -0.00081 0.87347 D41 3.04050 -0.00006 0.00057 -0.00426 -0.00370 3.03680 D42 -1.18743 -0.00002 0.00010 -0.00266 -0.00256 -1.18999 D43 3.02948 0.00005 -0.00025 0.00036 0.00011 3.02959 D44 -1.08749 -0.00007 0.00060 -0.00337 -0.00277 -1.09027 D45 0.96777 -0.00002 0.00014 -0.00177 -0.00164 0.96613 D46 -1.25041 0.00006 -0.00012 -0.00006 -0.00018 -1.25059 D47 0.91580 -0.00006 0.00073 -0.00379 -0.00306 0.91274 D48 2.97106 -0.00001 0.00026 -0.00219 -0.00193 2.96913 D49 3.09637 0.00001 0.00077 -0.00448 -0.00372 3.09265 D50 0.97690 -0.00001 0.00079 -0.00512 -0.00434 0.97257 D51 -1.07249 -0.00010 0.00032 -0.00432 -0.00400 -1.07649 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.028933 0.001800 NO RMS Displacement 0.006819 0.001200 NO Predicted change in Energy=-1.539687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.277031 1.628934 -1.193240 2 6 0 -2.412346 1.230832 -0.187723 3 1 0 -2.008889 1.944378 0.531001 4 1 0 -3.483609 1.145431 0.004840 5 6 0 -1.745045 -0.137230 -0.062949 6 6 0 -0.272716 -0.093142 -0.476924 7 1 0 -0.236880 0.190602 -1.531593 8 1 0 0.118433 -1.109548 -0.413428 9 6 0 0.610988 0.851748 0.329460 10 1 0 0.565151 0.619163 1.395109 11 1 0 0.270088 1.882715 0.217954 12 6 0 2.058045 0.817075 -0.106640 13 1 0 2.170437 0.930618 -1.185045 14 1 0 2.660523 1.568600 0.402096 15 6 0 -1.919266 -0.696113 1.347368 16 1 0 -1.490183 -0.034789 2.100101 17 1 0 -1.445135 -1.673660 1.428513 18 1 0 -2.980463 -0.807792 1.579724 19 8 0 -2.330754 -1.037145 -1.005720 20 1 0 -3.258844 -1.143609 -0.792964 21 8 0 2.603988 -0.476620 0.249124 22 8 0 3.834746 -0.606313 -0.147397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089889 0.000000 3 H 1.773249 1.090179 0.000000 4 H 1.767768 1.091778 1.757828 0.000000 5 C 2.163308 1.527237 2.180707 2.161578 0.000000 6 C 2.737870 2.532698 2.860367 3.475053 1.530056 7 H 2.519027 2.760564 3.235744 3.716662 2.130481 8 H 3.720973 3.454441 3.839780 4.270197 2.130912 9 C 3.356082 3.090587 2.845736 4.117930 2.585141 10 H 3.974567 3.427095 3.021350 4.313034 2.834620 11 H 2.922959 2.790157 2.301203 3.831351 2.867028 12 C 4.542323 4.490229 4.268179 5.552493 3.921237 13 H 4.501964 4.699646 4.630258 5.781886 4.210748 14 H 5.189237 5.118200 4.686282 6.171487 4.747121 15 C 3.462446 2.512519 2.765263 2.764206 1.526990 16 H 3.772692 2.772422 2.578417 3.123585 2.180421 17 H 4.297996 3.461762 3.770086 3.758922 2.162180 18 H 3.757895 2.757284 3.101324 2.559002 2.162009 19 O 2.673206 2.412364 3.369657 2.667198 1.428887 20 H 2.968362 2.592459 3.584820 2.434484 1.958904 21 O 5.508004 5.316938 5.217213 6.304725 4.373404 22 O 6.591202 6.511750 6.412045 7.526627 5.600111 6 7 8 9 10 6 C 0.000000 7 H 1.092759 0.000000 8 H 1.090922 1.751266 0.000000 9 C 1.524469 2.149304 2.154339 0.000000 10 H 2.171153 3.064719 2.541418 1.091698 0.000000 11 H 2.163679 2.486198 3.061909 1.091577 1.751947 12 C 2.529437 2.773020 2.751016 1.511741 2.126770 13 H 2.741991 2.542222 2.994727 2.175276 3.054691 14 H 3.483957 3.746061 3.781505 2.172498 2.505612 15 C 2.530364 3.450377 2.724619 3.135952 2.811505 16 H 2.850735 3.848477 3.171842 2.887220 2.269155 17 H 2.739214 3.701025 2.481071 3.437041 3.049493 18 H 3.474538 4.266653 3.696873 4.149187 3.826442 19 O 2.325142 2.483589 2.520827 3.742254 4.110183 20 H 3.181245 3.384960 3.398706 4.496318 4.745309 21 O 2.991593 3.418577 2.649067 2.396469 2.582804 22 O 4.152491 4.373696 3.759655 3.570147 3.817246 11 12 13 14 15 11 H 0.000000 12 C 2.106595 0.000000 13 H 2.546806 1.090175 0.000000 14 H 2.418007 1.089303 1.779388 0.000000 15 C 3.566399 4.496986 5.077897 5.195857 0.000000 16 H 3.212142 4.264423 5.012418 4.762609 1.089986 17 H 4.129800 4.564289 5.165783 5.331249 1.089488 18 H 4.433884 5.556130 6.098999 6.233360 1.092063 19 O 4.097236 4.848508 4.915787 5.803852 2.413017 20 H 4.757515 5.708295 5.825224 6.619906 2.564321 21 O 3.318813 1.448540 2.055511 2.051711 4.659844 22 O 4.362973 2.276920 2.491746 2.531993 5.945675 16 17 18 19 20 16 H 0.000000 17 H 1.771711 0.000000 18 H 1.757629 1.769131 0.000000 19 O 3.370075 2.667389 2.675677 0.000000 20 H 3.567558 2.916411 2.412450 0.958098 0.000000 21 O 4.514816 4.383978 5.750327 5.122548 5.991962 22 O 5.807991 5.612475 7.033535 6.239850 7.143141 21 22 21 O 0.000000 22 O 1.299545 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.277036 1.640993 -1.165008 2 6 0 -2.406196 1.230330 -0.163742 3 1 0 -1.999328 1.935346 0.561447 4 1 0 -3.476255 1.141425 0.033870 5 6 0 -1.736851 -0.138470 -0.059741 6 6 0 -0.266962 -0.087712 -0.481548 7 1 0 -0.237448 0.209106 -1.532809 8 1 0 0.125540 -1.104415 -0.432884 9 6 0 0.620421 0.848050 0.331413 10 1 0 0.580918 0.602241 1.394344 11 1 0 0.277877 1.879960 0.234637 12 6 0 2.064989 0.820301 -0.113349 13 1 0 2.171088 0.947305 -1.190889 14 1 0 2.669635 1.566102 0.401205 15 6 0 -1.902441 -0.714954 1.344519 16 1 0 -1.469701 -0.062550 2.102921 17 1 0 -1.426895 -1.692932 1.410837 18 1 0 -2.962179 -0.830616 1.581536 19 8 0 -2.327069 -1.027259 -1.010223 20 1 0 -3.253820 -1.137324 -0.793499 21 8 0 2.614229 -0.477125 0.223236 22 8 0 3.842822 -0.600605 -0.181890 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3693705 0.6687703 0.6449748 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.3687338284 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.3541895621 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r025-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001000 -0.000362 0.000051 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044909447 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042033 -0.000012110 -0.000069740 2 6 -0.000082439 -0.000072332 0.000072991 3 1 0.000042327 -0.000022322 0.000040332 4 1 -0.000098118 -0.000012292 -0.000003165 5 6 -0.000061379 -0.000141318 -0.000167388 6 6 0.000089553 -0.000006793 -0.000029914 7 1 0.000008367 0.000024123 -0.000057584 8 1 0.000058703 -0.000052948 0.000003513 9 6 0.000018495 -0.000095541 0.000019397 10 1 0.000012244 0.000000192 0.000034237 11 1 0.000036086 0.000057725 -0.000026885 12 6 0.000117977 -0.000198624 -0.000036000 13 1 0.000041854 0.000054740 -0.000082215 14 1 0.000031576 0.000129904 0.000025740 15 6 -0.000112856 0.000041195 -0.000031824 16 1 0.000001639 0.000030640 -0.000004116 17 1 0.000048147 -0.000042603 -0.000044946 18 1 -0.000095208 -0.000019770 0.000018568 19 8 0.000312917 0.000250151 0.000187286 20 1 -0.000172268 0.000011718 0.000095885 21 8 -0.000582229 0.000007840 0.000250922 22 8 0.000342578 0.000068426 -0.000195092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582229 RMS 0.000125473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410069 RMS 0.000081842 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.39D-05 DEPred=-1.54D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 5.0454D-01 1.3559D-01 Trust test= 9.03D-01 RLast= 4.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00224 0.00284 0.00287 0.00320 0.00484 Eigenvalues --- 0.00801 0.01114 0.03192 0.03537 0.04324 Eigenvalues --- 0.04818 0.04837 0.05278 0.05313 0.05420 Eigenvalues --- 0.05430 0.05600 0.05604 0.06557 0.06655 Eigenvalues --- 0.08423 0.08820 0.11336 0.12250 0.12525 Eigenvalues --- 0.13582 0.15909 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16073 0.16327 0.16817 Eigenvalues --- 0.21891 0.21995 0.23682 0.26035 0.28236 Eigenvalues --- 0.28838 0.29017 0.30254 0.31301 0.33761 Eigenvalues --- 0.33970 0.34019 0.34036 0.34111 0.34169 Eigenvalues --- 0.34242 0.34243 0.34299 0.34325 0.34367 Eigenvalues --- 0.34683 0.36968 0.39694 0.53738 0.57281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.33089051D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89906 0.08407 0.01687 Iteration 1 RMS(Cart)= 0.00377774 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00007 -0.00006 0.00030 0.00025 2.05984 R2 2.06014 0.00003 -0.00006 0.00023 0.00017 2.06031 R3 2.06316 0.00010 -0.00004 0.00036 0.00032 2.06348 R4 2.88606 -0.00007 -0.00028 0.00035 0.00006 2.88612 R5 2.89139 0.00019 -0.00003 0.00060 0.00056 2.89195 R6 2.88559 -0.00004 -0.00028 0.00041 0.00013 2.88573 R7 2.70021 -0.00041 0.00011 -0.00109 -0.00099 2.69922 R8 2.06501 0.00006 -0.00007 0.00032 0.00026 2.06527 R9 2.06154 0.00007 -0.00007 0.00035 0.00028 2.06182 R10 2.88083 0.00002 -0.00013 0.00030 0.00016 2.88099 R11 2.06301 0.00003 -0.00009 0.00030 0.00021 2.06322 R12 2.06278 0.00005 -0.00003 0.00022 0.00018 2.06297 R13 2.85678 -0.00004 -0.00012 0.00012 0.00000 2.85677 R14 2.06013 0.00009 -0.00011 0.00049 0.00037 2.06051 R15 2.05849 0.00012 -0.00010 0.00053 0.00043 2.05892 R16 2.73734 -0.00014 0.00022 -0.00072 -0.00050 2.73684 R17 2.05977 0.00002 -0.00006 0.00019 0.00014 2.05991 R18 2.05883 0.00006 -0.00005 0.00027 0.00022 2.05905 R19 2.06370 0.00010 -0.00005 0.00038 0.00033 2.06403 R20 1.81054 0.00019 -0.00004 0.00042 0.00038 1.81093 R21 2.45578 0.00038 0.00029 0.00010 0.00039 2.45617 A1 1.89992 0.00005 0.00006 0.00006 0.00012 1.90004 A2 1.88927 0.00002 0.00008 0.00000 0.00008 1.88935 A3 1.92658 -0.00006 -0.00011 -0.00018 -0.00029 1.92629 A4 1.87344 0.00003 0.00002 0.00026 0.00028 1.87372 A5 1.95060 -0.00007 -0.00007 -0.00028 -0.00035 1.95025 A6 1.92223 0.00003 0.00002 0.00016 0.00019 1.92242 A7 1.95253 0.00004 0.00021 0.00019 0.00040 1.95294 A8 1.93207 -0.00007 0.00005 -0.00044 -0.00038 1.93168 A9 1.90832 0.00000 -0.00025 0.00005 -0.00020 1.90812 A10 1.95005 0.00008 0.00020 0.00044 0.00063 1.95068 A11 1.80706 -0.00002 -0.00002 -0.00006 -0.00008 1.80698 A12 1.90933 -0.00003 -0.00021 -0.00018 -0.00039 1.90894 A13 1.87567 -0.00002 0.00001 -0.00009 -0.00008 1.87559 A14 1.87803 -0.00002 -0.00004 0.00025 0.00022 1.87825 A15 2.01812 0.00011 0.00008 0.00015 0.00023 2.01835 A16 1.86120 0.00002 0.00005 -0.00015 -0.00010 1.86110 A17 1.90771 -0.00005 -0.00003 -0.00024 -0.00027 1.90743 A18 1.91649 -0.00004 -0.00007 0.00006 -0.00001 1.91648 A19 1.93901 0.00003 0.00000 0.00029 0.00029 1.93930 A20 1.92872 0.00004 0.00003 0.00014 0.00017 1.92890 A21 1.96933 -0.00006 -0.00002 -0.00029 -0.00032 1.96902 A22 1.86275 0.00000 0.00008 0.00003 0.00011 1.86286 A23 1.89325 0.00001 -0.00010 0.00024 0.00013 1.89338 A24 1.86621 -0.00001 0.00002 -0.00041 -0.00039 1.86581 A25 1.96238 0.00005 0.00007 0.00012 0.00019 1.96257 A26 1.95937 0.00001 0.00008 -0.00024 -0.00016 1.95921 A27 1.88641 -0.00018 -0.00009 -0.00061 -0.00071 1.88570 A28 1.91040 -0.00004 0.00022 -0.00068 -0.00046 1.90993 A29 1.87246 0.00007 -0.00017 0.00068 0.00051 1.87297 A30 1.86817 0.00010 -0.00013 0.00083 0.00069 1.86886 A31 1.95072 -0.00002 -0.00011 0.00008 -0.00003 1.95069 A32 1.92574 -0.00007 -0.00009 -0.00029 -0.00038 1.92536 A33 1.92283 0.00002 0.00003 0.00009 0.00012 1.92295 A34 1.89826 0.00004 0.00005 0.00007 0.00012 1.89837 A35 1.87302 0.00001 0.00004 0.00007 0.00011 1.87313 A36 1.89155 0.00003 0.00008 0.00000 0.00008 1.89163 A37 1.89709 -0.00012 -0.00030 -0.00016 -0.00046 1.89664 A38 1.95103 -0.00032 -0.00032 -0.00072 -0.00104 1.94999 D1 0.94523 -0.00005 -0.00082 -0.00093 -0.00175 0.94349 D2 3.13249 0.00004 -0.00037 -0.00054 -0.00090 3.13159 D3 -1.04604 -0.00004 -0.00076 -0.00100 -0.00176 -1.04780 D4 -1.17195 -0.00003 -0.00077 -0.00068 -0.00146 -1.17341 D5 1.01531 0.00006 -0.00032 -0.00029 -0.00062 1.01469 D6 3.11997 -0.00002 -0.00072 -0.00076 -0.00147 3.11849 D7 3.03045 -0.00004 -0.00077 -0.00094 -0.00171 3.02874 D8 -1.06548 0.00005 -0.00032 -0.00055 -0.00087 -1.06635 D9 1.03917 -0.00004 -0.00071 -0.00101 -0.00172 1.03745 D10 -1.09059 -0.00001 0.00046 -0.00477 -0.00431 -1.09490 D11 -3.08908 -0.00001 0.00041 -0.00467 -0.00426 -3.09334 D12 1.04512 -0.00002 0.00048 -0.00505 -0.00457 1.04055 D13 3.01530 -0.00001 0.00008 -0.00467 -0.00460 3.01070 D14 1.01681 -0.00001 0.00003 -0.00458 -0.00455 1.01226 D15 -1.13218 -0.00002 0.00010 -0.00496 -0.00486 -1.13704 D16 0.96236 0.00000 0.00025 -0.00465 -0.00439 0.95796 D17 -1.03613 0.00000 0.00020 -0.00455 -0.00435 -1.04048 D18 3.09807 -0.00001 0.00027 -0.00493 -0.00466 3.09341 D19 -1.03147 -0.00004 0.00035 0.00019 0.00054 -1.03094 D20 3.13715 -0.00003 0.00042 0.00025 0.00067 3.13782 D21 1.04926 -0.00003 0.00036 0.00038 0.00074 1.05000 D22 1.15718 0.00002 0.00081 0.00044 0.00125 1.15843 D23 -0.95738 0.00003 0.00088 0.00050 0.00138 -0.95599 D24 -3.04527 0.00003 0.00082 0.00063 0.00145 -3.04382 D25 -3.13553 0.00002 0.00076 0.00052 0.00128 -3.13425 D26 1.03309 0.00003 0.00083 0.00058 0.00141 1.03451 D27 -1.05480 0.00003 0.00077 0.00071 0.00148 -1.05332 D28 -1.09208 0.00004 0.00014 -0.00019 -0.00005 -1.09213 D29 3.10754 0.00001 0.00003 -0.00041 -0.00038 3.10716 D30 1.02639 -0.00006 -0.00009 -0.00080 -0.00089 1.02550 D31 0.98316 0.00001 0.00072 -0.00329 -0.00257 0.98059 D32 -1.08110 -0.00003 0.00060 -0.00361 -0.00300 -1.08411 D33 3.11373 0.00001 0.00057 -0.00299 -0.00241 3.11132 D34 3.10174 0.00002 0.00077 -0.00350 -0.00273 3.09901 D35 1.03748 -0.00002 0.00065 -0.00381 -0.00316 1.03432 D36 -1.05087 0.00001 0.00062 -0.00319 -0.00257 -1.05344 D37 -1.14542 -0.00001 0.00077 -0.00378 -0.00301 -1.14843 D38 3.07350 -0.00005 0.00065 -0.00410 -0.00344 3.07006 D39 0.98515 -0.00002 0.00062 -0.00348 -0.00285 0.98230 D40 0.87347 0.00000 0.00004 -0.00070 -0.00065 0.87282 D41 3.03680 -0.00001 0.00045 -0.00170 -0.00125 3.03556 D42 -1.18999 0.00000 0.00027 -0.00121 -0.00094 -1.19092 D43 3.02959 0.00000 -0.00004 -0.00036 -0.00040 3.02919 D44 -1.09027 0.00000 0.00036 -0.00136 -0.00100 -1.09126 D45 0.96613 0.00000 0.00018 -0.00087 -0.00069 0.96544 D46 -1.25059 0.00000 0.00000 -0.00041 -0.00041 -1.25100 D47 0.91274 -0.00001 0.00041 -0.00141 -0.00100 0.91174 D48 2.96913 0.00000 0.00023 -0.00092 -0.00069 2.96844 D49 3.09265 -0.00002 0.00048 -0.00376 -0.00328 3.08937 D50 0.97257 -0.00002 0.00054 -0.00394 -0.00340 0.96917 D51 -1.07649 -0.00005 0.00045 -0.00391 -0.00347 -1.07996 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.014859 0.001800 NO RMS Displacement 0.003779 0.001200 NO Predicted change in Energy=-1.720671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.275395 1.631601 -1.189192 2 6 0 -2.412077 1.231068 -0.184684 3 1 0 -2.009107 1.942645 0.536398 4 1 0 -3.483747 1.145244 0.006376 5 6 0 -1.744766 -0.137276 -0.062663 6 6 0 -0.272236 -0.093067 -0.477013 7 1 0 -0.236828 0.188211 -1.532497 8 1 0 0.119936 -1.109092 -0.411236 9 6 0 0.611111 0.854648 0.326607 10 1 0 0.563919 0.626775 1.393329 11 1 0 0.271440 1.885570 0.210091 12 6 0 2.058564 0.816997 -0.107925 13 1 0 2.172289 0.925317 -1.186927 14 1 0 2.660886 1.571174 0.397548 15 6 0 -1.919863 -0.698838 1.346557 16 1 0 -1.491611 -0.038647 2.100862 17 1 0 -1.445099 -1.676352 1.425938 18 1 0 -2.981329 -0.811644 1.577955 19 8 0 -2.330793 -1.034894 -1.006634 20 1 0 -3.258957 -1.141407 -0.793304 21 8 0 2.602462 -0.475209 0.255223 22 8 0 3.832435 -0.608690 -0.143140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090020 0.000000 3 H 1.773504 1.090269 0.000000 4 H 1.768062 1.091946 1.758219 0.000000 5 C 2.163229 1.527271 2.180556 2.161869 0.000000 6 C 2.737577 2.533320 2.861442 3.475757 1.530355 7 H 2.521307 2.763305 3.240268 3.718404 2.130781 8 H 3.722126 3.455251 3.839783 4.271178 2.131441 9 C 3.351600 3.089138 2.844872 4.117628 2.585653 10 H 3.967467 3.422257 3.014350 4.309994 2.834381 11 H 2.916996 2.790248 2.304480 3.832886 2.869040 12 C 4.540476 4.490432 4.269448 5.553199 3.921480 13 H 4.503414 4.702593 4.635610 5.784729 4.211460 14 H 5.185389 5.117579 4.686801 6.171786 4.747670 15 C 3.462279 2.512272 2.764373 2.764499 1.527061 16 H 3.772068 2.771850 2.576988 3.123631 2.180518 17 H 4.297772 3.461537 3.769155 3.759341 2.162056 18 H 3.758310 2.757466 3.100995 2.559628 2.162288 19 O 2.673312 2.411803 3.369002 2.666176 1.428365 20 H 2.968787 2.591575 3.583519 2.432857 1.958287 21 O 5.506221 5.315119 5.214561 6.303152 4.371915 22 O 6.589288 6.510021 6.410515 7.524969 5.597668 6 7 8 9 10 6 C 0.000000 7 H 1.092894 0.000000 8 H 1.091069 1.751429 0.000000 9 C 1.524556 2.149280 2.154516 0.000000 10 H 2.171522 3.064962 2.542992 1.091809 0.000000 11 H 2.163955 2.485151 3.062189 1.091674 1.752187 12 C 2.529243 2.773734 2.749563 1.511739 2.126949 13 H 2.741676 2.542949 2.992102 2.175559 3.055111 14 H 3.483929 3.746252 3.780792 2.172560 2.506140 15 C 2.531214 3.450857 2.723770 3.139976 2.815779 16 H 2.852241 3.850616 3.170737 2.892646 2.273454 17 H 2.739274 3.699845 2.479178 3.441292 3.056405 18 H 3.475404 4.266955 3.696376 4.153075 3.830394 19 O 2.324908 2.481373 2.523109 3.742019 4.111001 20 H 3.181125 3.383423 3.400578 4.496205 4.745757 21 O 2.991001 3.420180 2.647435 2.395640 2.581726 22 O 4.150381 4.373131 3.755653 3.569167 3.817108 11 12 13 14 15 11 H 0.000000 12 C 2.106370 0.000000 13 H 2.546954 1.090373 0.000000 14 H 2.417320 1.089531 1.779444 0.000000 15 C 3.573868 4.499017 5.079580 5.199696 0.000000 16 H 3.222728 4.267858 5.016269 4.768232 1.090059 17 H 4.136675 4.565652 5.165389 5.335085 1.089603 18 H 4.441455 5.558344 6.100934 6.237450 1.092237 19 O 4.096481 4.848055 4.914539 5.803463 2.412324 20 H 4.757425 5.707987 5.824493 6.619725 2.562820 21 O 3.317977 1.448273 2.055801 2.052158 4.657514 22 O 4.361971 2.276059 2.489730 2.533117 5.942749 16 17 18 19 20 16 H 0.000000 17 H 1.771938 0.000000 18 H 1.757901 1.769415 0.000000 19 O 3.369461 2.667082 2.674535 0.000000 20 H 3.565920 2.915695 2.410123 0.958301 0.000000 21 O 4.512029 4.381332 5.748176 5.122747 5.991615 22 O 5.805684 5.608411 7.030700 6.238001 7.141032 21 22 21 O 0.000000 22 O 1.299748 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.275673 1.648146 -1.153932 2 6 0 -2.405720 1.230981 -0.155330 3 1 0 -1.998994 1.931035 0.574865 4 1 0 -3.476098 1.140847 0.040918 5 6 0 -1.736302 -0.138452 -0.059990 6 6 0 -0.266415 -0.085810 -0.482659 7 1 0 -0.237837 0.212844 -1.533566 8 1 0 0.127169 -1.102349 -0.436049 9 6 0 0.620955 0.849518 0.330979 10 1 0 0.580609 0.604065 1.394075 11 1 0 0.279541 1.881844 0.233560 12 6 0 2.065721 0.820615 -0.113061 13 1 0 2.172642 0.946808 -1.190816 14 1 0 2.670415 1.567031 0.401027 15 6 0 -1.902093 -0.723328 1.340848 16 1 0 -1.469828 -0.075172 2.103258 17 1 0 -1.425872 -1.701493 1.401181 18 1 0 -2.961990 -0.841093 1.576919 19 8 0 -2.327280 -1.021053 -1.014971 20 1 0 -3.253995 -1.132082 -0.797686 21 8 0 2.613149 -0.476795 0.225385 22 8 0 3.840760 -0.602349 -0.182723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3679513 0.6690866 0.6452049 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.3865844430 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.3720398634 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r025-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002024 -0.000006 0.000066 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044911201 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007546 -0.000010688 0.000007702 2 6 -0.000001575 0.000013603 0.000032630 3 1 -0.000000670 -0.000028370 -0.000012473 4 1 0.000024197 -0.000017967 -0.000012749 5 6 -0.000027278 -0.000017515 -0.000049994 6 6 0.000028178 0.000021097 0.000018795 7 1 -0.000027438 0.000006576 0.000035176 8 1 0.000001712 0.000027463 0.000004228 9 6 -0.000051492 0.000021354 -0.000006156 10 1 -0.000000223 0.000004993 -0.000021843 11 1 -0.000017722 -0.000020894 -0.000001751 12 6 -0.000018554 -0.000057967 -0.000004868 13 1 0.000010478 -0.000011565 0.000047562 14 1 -0.000013167 -0.000017405 0.000000190 15 6 0.000012920 0.000013290 0.000002172 16 1 0.000013345 -0.000004321 -0.000019650 17 1 -0.000005020 0.000017764 -0.000013487 18 1 0.000015591 0.000011147 -0.000015306 19 8 -0.000026675 0.000018566 0.000024083 20 1 0.000022892 -0.000008802 0.000006294 21 8 -0.000223801 0.000113485 0.000078416 22 8 0.000276757 -0.000073843 -0.000098969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276757 RMS 0.000053352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299814 RMS 0.000035372 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.75D-06 DEPred=-1.72D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 5.0454D-01 5.5117D-02 Trust test= 1.02D+00 RLast= 1.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00196 0.00268 0.00289 0.00324 0.00479 Eigenvalues --- 0.00728 0.01111 0.03201 0.03570 0.04350 Eigenvalues --- 0.04823 0.04865 0.05291 0.05359 0.05423 Eigenvalues --- 0.05426 0.05601 0.05604 0.06541 0.06673 Eigenvalues --- 0.08469 0.08840 0.11358 0.12312 0.12523 Eigenvalues --- 0.13569 0.15900 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16035 0.16103 0.16226 0.17006 Eigenvalues --- 0.21855 0.22499 0.23823 0.26895 0.28824 Eigenvalues --- 0.28875 0.29700 0.30189 0.32572 0.33952 Eigenvalues --- 0.34019 0.34030 0.34105 0.34154 0.34199 Eigenvalues --- 0.34233 0.34262 0.34318 0.34362 0.34548 Eigenvalues --- 0.36080 0.36825 0.39921 0.52292 0.57922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.34591256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04020 -0.02991 -0.01209 0.00179 Iteration 1 RMS(Cart)= 0.00289908 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 -0.00001 0.00002 0.00005 0.00007 2.05991 R2 2.06031 -0.00003 0.00002 -0.00002 0.00000 2.06031 R3 2.06348 -0.00002 0.00002 0.00002 0.00004 2.06352 R4 2.88612 -0.00005 0.00002 -0.00008 -0.00006 2.88606 R5 2.89195 -0.00005 0.00001 0.00002 0.00002 2.89197 R6 2.88573 -0.00006 0.00002 -0.00009 -0.00007 2.88565 R7 2.69922 -0.00003 -0.00004 -0.00038 -0.00042 2.69880 R8 2.06527 -0.00003 0.00002 -0.00001 0.00001 2.06528 R9 2.06182 -0.00002 0.00002 0.00002 0.00004 2.06186 R10 2.88099 -0.00005 0.00001 -0.00010 -0.00009 2.88090 R11 2.06322 -0.00002 0.00002 0.00001 0.00003 2.06325 R12 2.06297 -0.00001 0.00002 0.00001 0.00003 2.06299 R13 2.85677 0.00003 0.00000 0.00013 0.00013 2.85691 R14 2.06051 -0.00005 0.00003 -0.00001 0.00002 2.06053 R15 2.05892 -0.00002 0.00003 0.00009 0.00012 2.05903 R16 2.73684 -0.00002 -0.00003 -0.00027 -0.00030 2.73654 R17 2.05991 -0.00001 0.00002 0.00002 0.00003 2.05994 R18 2.05905 -0.00002 0.00002 0.00001 0.00003 2.05908 R19 2.06403 -0.00002 0.00002 0.00004 0.00006 2.06409 R20 1.81093 -0.00002 0.00002 0.00007 0.00010 1.81103 R21 2.45617 0.00030 0.00001 0.00051 0.00052 2.45669 A1 1.90004 0.00001 0.00000 0.00009 0.00009 1.90012 A2 1.88935 0.00001 0.00000 0.00006 0.00006 1.88941 A3 1.92629 -0.00001 0.00000 -0.00011 -0.00012 1.92618 A4 1.87372 0.00002 0.00002 0.00022 0.00024 1.87396 A5 1.95025 -0.00001 -0.00001 -0.00016 -0.00017 1.95008 A6 1.92242 -0.00002 0.00000 -0.00008 -0.00007 1.92234 A7 1.95294 0.00001 -0.00001 0.00003 0.00001 1.95295 A8 1.93168 0.00001 -0.00002 -0.00024 -0.00026 1.93142 A9 1.90812 -0.00001 0.00003 0.00016 0.00018 1.90831 A10 1.95068 -0.00004 0.00000 -0.00025 -0.00026 1.95043 A11 1.80698 0.00002 -0.00001 0.00034 0.00033 1.80731 A12 1.90894 0.00000 0.00002 0.00002 0.00004 1.90898 A13 1.87559 0.00000 0.00000 -0.00007 -0.00007 1.87552 A14 1.87825 0.00001 0.00002 0.00006 0.00007 1.87832 A15 2.01835 -0.00002 -0.00003 -0.00007 -0.00011 2.01824 A16 1.86110 0.00000 0.00000 0.00013 0.00013 1.86123 A17 1.90743 0.00002 0.00000 0.00008 0.00009 1.90752 A18 1.91648 0.00000 0.00001 -0.00011 -0.00009 1.91638 A19 1.93930 0.00001 0.00001 0.00003 0.00004 1.93934 A20 1.92890 -0.00002 0.00001 -0.00007 -0.00007 1.92883 A21 1.96902 -0.00001 -0.00002 -0.00011 -0.00013 1.96889 A22 1.86286 0.00000 0.00000 0.00001 0.00001 1.86287 A23 1.89338 -0.00001 0.00002 -0.00010 -0.00008 1.89330 A24 1.86581 0.00003 -0.00002 0.00026 0.00023 1.86605 A25 1.96257 0.00000 0.00001 0.00005 0.00006 1.96263 A26 1.95921 -0.00001 -0.00001 -0.00009 -0.00010 1.95911 A27 1.88570 0.00005 -0.00004 0.00012 0.00007 1.88577 A28 1.90993 0.00000 -0.00003 -0.00021 -0.00024 1.90969 A29 1.87297 -0.00002 0.00004 0.00006 0.00010 1.87307 A30 1.86886 -0.00002 0.00004 0.00009 0.00014 1.86899 A31 1.95069 -0.00002 0.00000 -0.00009 -0.00008 1.95060 A32 1.92536 -0.00001 -0.00001 -0.00018 -0.00019 1.92517 A33 1.92295 -0.00001 0.00000 -0.00003 -0.00003 1.92292 A34 1.89837 0.00001 0.00000 0.00004 0.00004 1.89841 A35 1.87313 0.00002 0.00001 0.00016 0.00017 1.87330 A36 1.89163 0.00001 0.00000 0.00011 0.00011 1.89174 A37 1.89664 0.00000 -0.00002 -0.00004 -0.00006 1.89658 A38 1.94999 0.00009 -0.00006 0.00023 0.00017 1.95016 D1 0.94349 0.00002 0.00008 -0.00117 -0.00109 0.94239 D2 3.13159 -0.00002 0.00005 -0.00167 -0.00162 3.12997 D3 -1.04780 -0.00001 0.00008 -0.00169 -0.00161 -1.04941 D4 -1.17341 0.00002 0.00009 -0.00110 -0.00101 -1.17442 D5 1.01469 -0.00002 0.00006 -0.00160 -0.00153 1.01316 D6 3.11849 -0.00001 0.00009 -0.00162 -0.00153 3.11697 D7 3.02874 0.00002 0.00007 -0.00122 -0.00114 3.02759 D8 -1.06635 -0.00002 0.00005 -0.00172 -0.00167 -1.06802 D9 1.03745 -0.00001 0.00008 -0.00174 -0.00166 1.03579 D10 -1.09490 0.00000 -0.00019 -0.00057 -0.00076 -1.09566 D11 -3.09334 -0.00001 -0.00020 -0.00072 -0.00092 -3.09426 D12 1.04055 0.00000 -0.00021 -0.00057 -0.00078 1.03977 D13 3.01070 0.00001 -0.00016 -0.00007 -0.00023 3.01047 D14 1.01226 0.00000 -0.00017 -0.00022 -0.00039 1.01187 D15 -1.13704 0.00001 -0.00018 -0.00007 -0.00025 -1.13729 D16 0.95796 0.00001 -0.00017 -0.00018 -0.00035 0.95761 D17 -1.04048 0.00000 -0.00018 -0.00032 -0.00050 -1.04098 D18 3.09341 0.00001 -0.00019 -0.00017 -0.00036 3.09305 D19 -1.03094 0.00000 -0.00006 -0.00136 -0.00142 -1.03236 D20 3.13782 0.00000 -0.00006 -0.00123 -0.00129 3.13654 D21 1.05000 0.00000 -0.00005 -0.00124 -0.00129 1.04871 D22 1.15843 -0.00002 -0.00009 -0.00170 -0.00179 1.15664 D23 -0.95599 -0.00001 -0.00009 -0.00157 -0.00166 -0.95765 D24 -3.04382 -0.00001 -0.00008 -0.00158 -0.00166 -3.04548 D25 -3.13425 0.00000 -0.00009 -0.00142 -0.00151 -3.13576 D26 1.03451 0.00000 -0.00009 -0.00128 -0.00137 1.03313 D27 -1.05332 0.00000 -0.00008 -0.00129 -0.00137 -1.05470 D28 -1.09213 -0.00001 -0.00003 -0.00078 -0.00080 -1.09294 D29 3.10716 -0.00002 -0.00002 -0.00106 -0.00108 3.10608 D30 1.02550 0.00000 -0.00002 -0.00096 -0.00098 1.02452 D31 0.98059 -0.00001 -0.00014 -0.00396 -0.00410 0.97649 D32 -1.08411 0.00000 -0.00015 -0.00395 -0.00410 -1.08820 D33 3.11132 -0.00002 -0.00011 -0.00415 -0.00426 3.10706 D34 3.09901 -0.00001 -0.00016 -0.00404 -0.00420 3.09482 D35 1.03432 -0.00001 -0.00017 -0.00403 -0.00420 1.03013 D36 -1.05344 -0.00003 -0.00013 -0.00423 -0.00436 -1.05780 D37 -1.14843 0.00000 -0.00014 -0.00390 -0.00404 -1.15248 D38 3.07006 0.00001 -0.00016 -0.00389 -0.00404 3.06602 D39 0.98230 -0.00001 -0.00012 -0.00409 -0.00421 0.97809 D40 0.87282 0.00000 -0.00004 -0.00056 -0.00060 0.87222 D41 3.03556 0.00000 -0.00008 -0.00087 -0.00095 3.03460 D42 -1.19092 0.00000 -0.00006 -0.00074 -0.00080 -1.19173 D43 3.02919 0.00000 -0.00002 -0.00067 -0.00069 3.02850 D44 -1.09126 -0.00001 -0.00006 -0.00098 -0.00104 -1.09230 D45 0.96544 -0.00001 -0.00004 -0.00085 -0.00089 0.96455 D46 -1.25100 0.00000 -0.00002 -0.00058 -0.00060 -1.25160 D47 0.91174 0.00000 -0.00006 -0.00089 -0.00095 0.91079 D48 2.96844 0.00000 -0.00004 -0.00076 -0.00080 2.96764 D49 3.08937 -0.00002 -0.00016 -0.00346 -0.00362 3.08575 D50 0.96917 -0.00003 -0.00017 -0.00362 -0.00379 0.96538 D51 -1.07996 -0.00001 -0.00018 -0.00346 -0.00363 -1.08359 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010105 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-4.950505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276437 1.632941 -1.187206 2 6 0 -2.413033 1.230855 -0.183268 3 1 0 -2.010563 1.941535 0.538974 4 1 0 -3.484688 1.143807 0.007455 5 6 0 -1.744680 -0.137121 -0.063238 6 6 0 -0.272509 -0.091465 -0.478748 7 1 0 -0.238268 0.190182 -1.534175 8 1 0 0.120744 -1.107128 -0.413474 9 6 0 0.610468 0.856814 0.324521 10 1 0 0.561079 0.631217 1.391645 11 1 0 0.272184 1.887890 0.205227 12 6 0 2.058734 0.816251 -0.107279 13 1 0 2.174623 0.921475 -1.186367 14 1 0 2.660901 1.571406 0.397050 15 6 0 -1.917789 -0.699619 1.345814 16 1 0 -1.487745 -0.040247 2.099839 17 1 0 -1.443421 -1.677480 1.423488 18 1 0 -2.978981 -0.811952 1.578856 19 8 0 -2.331081 -1.034395 -1.006965 20 1 0 -3.258775 -1.142318 -0.792076 21 8 0 2.600536 -0.475327 0.260570 22 8 0 3.829934 -0.613184 -0.138977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090057 0.000000 3 H 1.773589 1.090267 0.000000 4 H 1.768146 1.091969 1.758388 0.000000 5 C 2.163143 1.527239 2.180405 2.161804 0.000000 6 C 2.737008 2.533314 2.861762 3.475684 1.530366 7 H 2.521126 2.763613 3.241329 3.718234 2.130742 8 H 3.721977 3.455312 3.839788 4.271185 2.131522 9 C 3.349913 3.088579 2.844717 4.117426 2.585535 10 H 3.963006 3.418370 3.009538 4.306617 2.832587 11 H 2.915362 2.791597 2.307639 3.834952 2.870624 12 C 4.541688 4.491589 4.271192 5.554275 3.921328 13 H 4.507563 4.706221 4.640378 5.788130 4.212243 14 H 5.185649 5.118354 4.688252 6.172753 4.747639 15 C 3.462031 2.511989 2.763204 2.764886 1.527023 16 H 3.771772 2.772081 2.576257 3.125353 2.180437 17 H 4.297502 3.461246 3.768459 3.759199 2.161901 18 H 3.757947 2.756526 3.098529 2.559303 2.162259 19 O 2.673977 2.411753 3.368801 2.665412 1.428141 20 H 2.970384 2.591886 3.583278 2.432417 1.958088 21 O 5.506878 5.314501 5.213536 6.302032 4.370370 22 O 6.590267 6.509768 6.410742 7.524104 5.595418 6 7 8 9 10 6 C 0.000000 7 H 1.092897 0.000000 8 H 1.091091 1.751534 0.000000 9 C 1.524508 2.149303 2.154422 0.000000 10 H 2.171522 3.064945 2.544443 1.091827 0.000000 11 H 2.163876 2.483605 3.062002 1.091689 1.752219 12 C 2.529156 2.775646 2.747534 1.511810 2.126965 13 H 2.741392 2.545153 2.988480 2.175672 3.055147 14 H 3.483828 3.747344 3.779403 2.172596 2.506477 15 C 2.530973 3.450634 2.723375 3.139683 2.813896 16 H 2.851058 3.849721 3.168945 2.891188 2.269379 17 H 2.739521 3.699774 2.479182 3.442213 3.057632 18 H 3.475316 4.266936 3.696593 4.152382 3.827506 19 O 2.325048 2.481412 2.523681 3.741956 4.110009 20 H 3.181234 3.383745 3.400842 4.496038 4.743980 21 O 2.991375 3.423860 2.646294 2.395633 2.581309 22 O 4.149419 4.375184 3.751989 3.569409 3.817951 11 12 13 14 15 11 H 0.000000 12 C 2.106615 0.000000 13 H 2.547502 1.090383 0.000000 14 H 2.417214 1.089593 1.779350 0.000000 15 C 3.576608 4.496896 5.078162 5.198279 0.000000 16 H 3.225619 4.264090 5.013682 4.765309 1.090075 17 H 4.139966 4.563663 5.162960 5.334256 1.089619 18 H 4.443655 5.556317 6.100071 6.235809 1.092270 19 O 4.097090 4.848174 4.915179 5.803562 2.412147 20 H 4.758618 5.707962 5.825506 6.619734 2.562186 21 O 3.317993 1.448114 2.055744 2.052166 4.652238 22 O 4.362503 2.276277 2.488425 2.535034 5.937036 16 17 18 19 20 16 H 0.000000 17 H 1.771990 0.000000 18 H 1.758049 1.769526 0.000000 19 O 3.369240 2.666195 2.675018 0.000000 20 H 3.565709 2.913869 2.410133 0.958353 0.000000 21 O 4.504025 4.376201 5.743013 5.122503 5.990364 22 O 5.798126 5.601990 7.025082 6.236099 7.138369 21 22 21 O 0.000000 22 O 1.300024 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.277908 1.650809 -1.147798 2 6 0 -2.406930 1.230181 -0.150476 3 1 0 -2.000466 1.928140 0.581864 4 1 0 -3.477104 1.137971 0.046047 5 6 0 -1.735786 -0.138714 -0.060185 6 6 0 -0.266611 -0.083142 -0.484988 7 1 0 -0.240126 0.217850 -1.535287 8 1 0 0.128551 -1.099211 -0.441075 9 6 0 0.620570 0.851644 0.329387 10 1 0 0.578938 0.606456 1.392512 11 1 0 0.279977 1.884201 0.231365 12 6 0 2.065851 0.821273 -0.113118 13 1 0 2.174072 0.946434 -1.190874 14 1 0 2.670425 1.568005 0.400782 15 6 0 -1.898267 -0.727206 1.339484 16 1 0 -1.463934 -0.081086 2.102471 17 1 0 -1.421960 -1.705580 1.395926 18 1 0 -2.957647 -0.845455 1.577782 19 8 0 -2.327449 -1.019465 -1.016113 20 1 0 -3.253468 -1.132763 -0.796810 21 8 0 2.612063 -0.475976 0.227223 22 8 0 3.838847 -0.604559 -0.183301 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3660048 0.6695068 0.6455072 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4163748316 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.4018284893 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r025-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000808 -0.000141 -0.000075 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044911756 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012792 -0.000001132 0.000028707 2 6 0.000013515 0.000021891 -0.000024335 3 1 -0.000006140 -0.000013910 -0.000020075 4 1 0.000045329 -0.000003119 -0.000007919 5 6 0.000022363 0.000040349 0.000071241 6 6 -0.000007284 -0.000011373 -0.000003953 7 1 -0.000003974 -0.000004037 0.000037111 8 1 -0.000018194 0.000030212 0.000001304 9 6 -0.000010916 0.000030382 -0.000005703 10 1 0.000013310 0.000010435 -0.000038206 11 1 -0.000004437 -0.000029102 0.000008857 12 6 -0.000007810 0.000061892 -0.000044609 13 1 -0.000001941 -0.000022297 0.000054463 14 1 -0.000026936 -0.000043449 -0.000000883 15 6 0.000003321 -0.000022259 0.000018238 16 1 -0.000021650 -0.000028778 -0.000016477 17 1 -0.000011241 0.000026608 0.000002853 18 1 0.000038410 0.000008212 -0.000005646 19 8 -0.000107263 -0.000039711 -0.000044876 20 1 0.000073843 -0.000006681 -0.000017026 21 8 0.000000577 0.000014309 0.000028637 22 8 0.000029911 -0.000018440 -0.000021704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107263 RMS 0.000029957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083372 RMS 0.000019625 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.56D-07 DEPred=-4.95D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00120 0.00284 0.00319 0.00358 0.00472 Eigenvalues --- 0.00652 0.01102 0.03223 0.03567 0.04428 Eigenvalues --- 0.04835 0.04910 0.05291 0.05403 0.05426 Eigenvalues --- 0.05458 0.05603 0.05606 0.06639 0.06750 Eigenvalues --- 0.08471 0.08840 0.11359 0.12249 0.12599 Eigenvalues --- 0.13569 0.15850 0.15994 0.16000 0.16000 Eigenvalues --- 0.16005 0.16072 0.16196 0.16642 0.17136 Eigenvalues --- 0.21875 0.22542 0.24038 0.26820 0.28841 Eigenvalues --- 0.28869 0.29680 0.30521 0.32616 0.33974 Eigenvalues --- 0.34019 0.34029 0.34112 0.34151 0.34228 Eigenvalues --- 0.34252 0.34308 0.34331 0.34360 0.34569 Eigenvalues --- 0.36325 0.37399 0.44404 0.54344 0.56389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.61940908D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10773 -0.01001 -0.08244 -0.01270 -0.00258 Iteration 1 RMS(Cart)= 0.00290783 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 -0.00003 0.00004 -0.00006 -0.00002 2.05989 R2 2.06031 -0.00002 0.00003 -0.00007 -0.00004 2.06026 R3 2.06352 -0.00005 0.00004 -0.00012 -0.00007 2.06345 R4 2.88606 -0.00001 0.00004 -0.00005 -0.00001 2.88605 R5 2.89197 -0.00004 0.00006 -0.00013 -0.00007 2.89191 R6 2.88565 0.00000 0.00005 0.00000 0.00005 2.88570 R7 2.69880 0.00008 -0.00016 0.00004 -0.00011 2.69868 R8 2.06528 -0.00004 0.00004 -0.00010 -0.00007 2.06521 R9 2.06186 -0.00003 0.00004 -0.00008 -0.00004 2.06182 R10 2.88090 -0.00001 0.00003 -0.00008 -0.00005 2.88085 R11 2.06325 -0.00004 0.00004 -0.00010 -0.00007 2.06319 R12 2.06299 -0.00003 0.00003 -0.00007 -0.00004 2.06295 R13 2.85691 -0.00001 0.00003 0.00000 0.00004 2.85694 R14 2.06053 -0.00006 0.00006 -0.00015 -0.00009 2.06043 R15 2.05903 -0.00005 0.00007 -0.00009 -0.00002 2.05902 R16 2.73654 0.00002 -0.00011 -0.00008 -0.00019 2.73635 R17 2.05994 -0.00004 0.00003 -0.00010 -0.00007 2.05987 R18 2.05908 -0.00003 0.00003 -0.00007 -0.00004 2.05904 R19 2.06409 -0.00004 0.00005 -0.00009 -0.00004 2.06405 R20 1.81103 -0.00007 0.00005 -0.00010 -0.00005 1.81098 R21 2.45669 0.00004 0.00005 0.00021 0.00026 2.45695 A1 1.90012 -0.00001 0.00001 0.00000 0.00001 1.90013 A2 1.88941 0.00000 0.00000 -0.00002 -0.00001 1.88939 A3 1.92618 0.00002 -0.00002 0.00010 0.00007 1.92625 A4 1.87396 0.00000 0.00005 0.00010 0.00015 1.87411 A5 1.95008 0.00000 -0.00004 -0.00006 -0.00010 1.94998 A6 1.92234 -0.00001 0.00001 -0.00011 -0.00010 1.92224 A7 1.95295 -0.00003 0.00001 -0.00025 -0.00024 1.95271 A8 1.93142 0.00002 -0.00007 0.00009 0.00002 1.93144 A9 1.90831 0.00000 0.00004 0.00010 0.00014 1.90845 A10 1.95043 0.00001 0.00000 -0.00004 -0.00003 1.95039 A11 1.80731 0.00001 0.00003 0.00006 0.00009 1.80740 A12 1.90898 -0.00001 0.00000 0.00004 0.00004 1.90902 A13 1.87552 0.00000 -0.00002 -0.00014 -0.00015 1.87537 A14 1.87832 -0.00001 0.00003 0.00006 0.00009 1.87842 A15 2.01824 0.00001 0.00000 0.00000 0.00000 2.01824 A16 1.86123 0.00000 0.00000 0.00008 0.00008 1.86132 A17 1.90752 -0.00001 -0.00001 -0.00015 -0.00016 1.90735 A18 1.91638 0.00001 0.00000 0.00015 0.00015 1.91653 A19 1.93934 0.00001 0.00003 0.00009 0.00012 1.93946 A20 1.92883 -0.00001 0.00000 -0.00008 -0.00008 1.92875 A21 1.96889 0.00000 -0.00004 -0.00003 -0.00007 1.96882 A22 1.86287 0.00000 0.00000 -0.00003 -0.00002 1.86284 A23 1.89330 -0.00001 0.00002 -0.00014 -0.00012 1.89319 A24 1.86605 0.00001 -0.00002 0.00019 0.00018 1.86622 A25 1.96263 0.00000 0.00001 0.00006 0.00008 1.96271 A26 1.95911 0.00000 -0.00004 -0.00005 -0.00009 1.95902 A27 1.88577 0.00002 -0.00005 0.00006 0.00001 1.88579 A28 1.90969 0.00001 -0.00010 0.00006 -0.00004 1.90965 A29 1.87307 -0.00001 0.00009 -0.00004 0.00005 1.87312 A30 1.86899 -0.00002 0.00010 -0.00011 0.00000 1.86899 A31 1.95060 0.00002 0.00000 0.00008 0.00008 1.95068 A32 1.92517 0.00000 -0.00004 -0.00003 -0.00007 1.92510 A33 1.92292 0.00000 0.00000 -0.00004 -0.00004 1.92289 A34 1.89841 -0.00001 0.00001 -0.00002 -0.00001 1.89840 A35 1.87330 -0.00001 0.00002 -0.00003 -0.00001 1.87329 A36 1.89174 0.00000 0.00001 0.00004 0.00004 1.89178 A37 1.89658 0.00002 -0.00001 0.00008 0.00007 1.89665 A38 1.95016 0.00002 -0.00003 0.00012 0.00008 1.95024 D1 0.94239 0.00000 -0.00016 0.00019 0.00003 0.94242 D2 3.12997 0.00000 -0.00021 0.00003 -0.00018 3.12979 D3 -1.04941 0.00001 -0.00023 0.00019 -0.00004 -1.04945 D4 -1.17442 0.00000 -0.00013 0.00017 0.00004 -1.17438 D5 1.01316 0.00000 -0.00018 0.00001 -0.00017 1.01299 D6 3.11697 0.00000 -0.00020 0.00018 -0.00003 3.11694 D7 3.02759 0.00000 -0.00017 0.00016 -0.00001 3.02758 D8 -1.06802 0.00000 -0.00022 0.00000 -0.00022 -1.06824 D9 1.03579 0.00001 -0.00024 0.00017 -0.00007 1.03572 D10 -1.09566 0.00000 -0.00057 -0.00280 -0.00338 -1.09904 D11 -3.09426 0.00000 -0.00058 -0.00286 -0.00344 -3.09770 D12 1.03977 -0.00001 -0.00060 -0.00310 -0.00370 1.03607 D13 3.01047 -0.00001 -0.00049 -0.00271 -0.00319 3.00727 D14 1.01187 -0.00001 -0.00049 -0.00277 -0.00326 1.00861 D15 -1.13729 -0.00002 -0.00052 -0.00300 -0.00352 -1.14081 D16 0.95761 0.00000 -0.00051 -0.00277 -0.00327 0.95434 D17 -1.04098 0.00000 -0.00051 -0.00283 -0.00334 -1.04432 D18 3.09305 -0.00001 -0.00054 -0.00306 -0.00360 3.08945 D19 -1.03236 0.00001 -0.00015 -0.00019 -0.00034 -1.03270 D20 3.13654 0.00001 -0.00014 -0.00020 -0.00034 3.13620 D21 1.04871 0.00001 -0.00012 -0.00020 -0.00032 1.04839 D22 1.15664 -0.00001 -0.00019 -0.00047 -0.00066 1.15598 D23 -0.95765 -0.00001 -0.00018 -0.00048 -0.00066 -0.95831 D24 -3.04548 -0.00001 -0.00016 -0.00048 -0.00064 -3.04612 D25 -3.13576 0.00000 -0.00015 -0.00040 -0.00055 -3.13631 D26 1.03313 0.00000 -0.00014 -0.00041 -0.00054 1.03259 D27 -1.05470 0.00000 -0.00012 -0.00041 -0.00053 -1.05523 D28 -1.09294 -0.00002 -0.00011 -0.00104 -0.00115 -1.09409 D29 3.10608 0.00001 -0.00016 -0.00083 -0.00099 3.10508 D30 1.02452 0.00000 -0.00018 -0.00084 -0.00102 1.02350 D31 0.97649 0.00000 -0.00080 -0.00122 -0.00202 0.97447 D32 -1.08820 0.00001 -0.00083 -0.00119 -0.00201 -1.09022 D33 3.10706 0.00000 -0.00078 -0.00135 -0.00214 3.10492 D34 3.09482 0.00000 -0.00084 -0.00151 -0.00234 3.09247 D35 1.03013 0.00000 -0.00086 -0.00148 -0.00234 1.02779 D36 -1.05780 -0.00001 -0.00081 -0.00165 -0.00246 -1.06026 D37 -1.15248 0.00000 -0.00085 -0.00141 -0.00226 -1.15474 D38 3.06602 0.00000 -0.00087 -0.00138 -0.00225 3.06376 D39 0.97809 -0.00001 -0.00083 -0.00155 -0.00237 0.97572 D40 0.87222 -0.00001 -0.00013 -0.00076 -0.00089 0.87133 D41 3.03460 0.00000 -0.00029 -0.00067 -0.00096 3.03365 D42 -1.19173 -0.00001 -0.00022 -0.00079 -0.00101 -1.19273 D43 3.02850 0.00000 -0.00011 -0.00077 -0.00087 3.02763 D44 -1.09230 0.00001 -0.00026 -0.00067 -0.00094 -1.09324 D45 0.96455 0.00000 -0.00019 -0.00080 -0.00099 0.96356 D46 -1.25160 -0.00001 -0.00010 -0.00076 -0.00087 -1.25247 D47 0.91079 0.00001 -0.00026 -0.00067 -0.00093 0.90985 D48 2.96764 0.00000 -0.00019 -0.00080 -0.00098 2.96666 D49 3.08575 -0.00001 -0.00078 -0.00276 -0.00355 3.08220 D50 0.96538 -0.00001 -0.00082 -0.00285 -0.00368 0.96170 D51 -1.08359 -0.00001 -0.00080 -0.00285 -0.00365 -1.08724 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011320 0.001800 NO RMS Displacement 0.002909 0.001200 NO Predicted change in Energy=-2.285780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.275680 1.634835 -1.184426 2 6 0 -2.412240 1.231238 -0.181098 3 1 0 -2.009160 1.940512 0.542153 4 1 0 -3.483857 1.144369 0.009694 5 6 0 -1.744609 -0.137276 -0.063287 6 6 0 -0.272557 -0.091429 -0.479067 7 1 0 -0.238798 0.188488 -1.534935 8 1 0 0.121413 -1.106683 -0.412134 9 6 0 0.609860 0.859020 0.322197 10 1 0 0.559271 0.636903 1.389959 11 1 0 0.272042 1.889794 0.199237 12 6 0 2.058617 0.816361 -0.107815 13 1 0 2.175818 0.917147 -1.187137 14 1 0 2.660297 1.573497 0.394102 15 6 0 -1.917490 -0.701736 1.345034 16 1 0 -1.486528 -0.043944 2.099861 17 1 0 -1.443913 -1.680097 1.420933 18 1 0 -2.978646 -0.813498 1.578404 19 8 0 -2.331585 -1.032918 -1.008113 20 1 0 -3.259028 -1.141574 -0.792624 21 8 0 2.599725 -0.473676 0.266013 22 8 0 3.828283 -0.615198 -0.135283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090049 0.000000 3 H 1.773568 1.090245 0.000000 4 H 1.768098 1.091930 1.758433 0.000000 5 C 2.163184 1.527233 2.180309 2.161695 0.000000 6 C 2.736791 2.533078 2.861375 3.475419 1.530331 7 H 2.522630 2.764788 3.243156 3.718870 2.130571 8 H 3.722689 3.455236 3.838672 4.271200 2.131544 9 C 3.346363 3.086251 2.842055 4.115532 2.585484 10 H 3.957306 3.413405 3.002501 4.302271 2.831808 11 H 2.910398 2.789933 2.307390 3.833845 2.871378 12 C 4.540387 4.490663 4.270010 5.553414 3.921215 13 H 4.508982 4.707552 4.642388 5.789297 4.212433 14 H 5.182604 5.116505 4.686198 6.171106 4.747540 15 C 3.462085 2.512020 2.763059 2.764913 1.527047 16 H 3.771950 2.772329 2.576367 3.125733 2.180488 17 H 4.297500 3.461218 3.768364 3.759065 2.161857 18 H 3.757888 2.756376 3.098110 2.559166 2.162238 19 O 2.674158 2.411818 3.368764 2.665379 1.428080 20 H 2.971351 2.592537 3.583720 2.433063 1.958063 21 O 5.506285 5.312856 5.210219 6.300297 4.369765 22 O 6.589515 6.508114 6.408300 7.522266 5.593810 6 7 8 9 10 6 C 0.000000 7 H 1.092863 0.000000 8 H 1.091070 1.751543 0.000000 9 C 1.524480 2.149133 2.154487 0.000000 10 H 2.171558 3.064799 2.545457 1.091792 0.000000 11 H 2.163777 2.482489 3.061918 1.091666 1.752157 12 C 2.529087 2.776510 2.746538 1.511829 2.126869 13 H 2.741008 2.546032 2.986152 2.175705 3.055026 14 H 3.483681 3.747557 3.778798 2.172542 2.506641 15 C 2.530934 3.450322 2.721901 3.141600 2.815727 16 H 2.850764 3.850013 3.166229 2.893143 2.269980 17 H 2.739697 3.698792 2.477737 3.445623 3.063037 18 H 3.475269 4.266570 3.695749 4.153643 3.828320 19 O 2.325057 2.479743 2.525436 3.741825 4.110487 20 H 3.181216 3.382584 3.401965 4.495942 4.744055 21 O 2.991865 3.426235 2.646245 2.395579 2.580716 22 O 4.148422 4.375624 3.749545 3.569433 3.818450 11 12 13 14 15 11 H 0.000000 12 C 2.106748 0.000000 13 H 2.548026 1.090334 0.000000 14 H 2.416976 1.089584 1.779278 0.000000 15 C 3.580912 4.497200 5.078173 5.199719 0.000000 16 H 3.231762 4.264037 5.014064 4.766748 1.090038 17 H 4.145017 4.564766 5.162379 5.337114 1.089599 18 H 4.447119 5.556419 6.100152 6.236825 1.092248 19 O 4.096195 4.848117 4.914416 5.803317 2.412148 20 H 4.758302 5.707873 5.825077 6.619541 2.561790 21 O 3.317915 1.448013 2.055658 2.052071 4.649896 22 O 4.362767 2.276364 2.486989 2.536696 5.934031 16 17 18 19 20 16 H 0.000000 17 H 1.771936 0.000000 18 H 1.757995 1.769519 0.000000 19 O 3.369228 2.665908 2.675240 0.000000 20 H 3.565532 2.912814 2.409984 0.958328 0.000000 21 O 4.499460 4.374963 5.740738 5.123862 5.990975 22 O 5.793912 5.599273 7.022131 6.235406 7.137166 21 22 21 O 0.000000 22 O 1.300161 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.277541 1.655684 -1.139747 2 6 0 -2.405961 1.230791 -0.144167 3 1 0 -1.998465 1.925290 0.590852 4 1 0 -3.475984 1.138205 0.052780 5 6 0 -1.735494 -0.138837 -0.060282 6 6 0 -0.266683 -0.081879 -0.486029 7 1 0 -0.241280 0.220306 -1.535975 8 1 0 0.129238 -1.097689 -0.443498 9 6 0 0.620376 0.852861 0.328481 10 1 0 0.578150 0.608185 1.391665 11 1 0 0.280161 1.885459 0.229844 12 6 0 2.065913 0.821596 -0.113189 13 1 0 2.174838 0.945318 -1.190991 14 1 0 2.670267 1.568933 0.400073 15 6 0 -1.896952 -0.733160 1.337067 16 1 0 -1.461264 -0.090753 2.102359 17 1 0 -1.421412 -1.712147 1.388742 18 1 0 -2.956159 -0.851514 1.575977 19 8 0 -2.328282 -1.015281 -1.019376 20 1 0 -3.253918 -1.129939 -0.799279 21 8 0 2.611675 -0.475176 0.229255 22 8 0 3.837378 -0.606239 -0.184141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3642750 0.6697759 0.6456988 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4343003661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.4197528621 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r025-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001362 -0.000065 0.000044 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044911969 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006221 -0.000001650 0.000019876 2 6 -0.000007994 -0.000004327 -0.000025780 3 1 -0.000013479 -0.000004500 -0.000009907 4 1 0.000020987 0.000006913 -0.000003545 5 6 0.000045455 0.000086570 0.000097973 6 6 -0.000008816 -0.000017353 -0.000011676 7 1 -0.000000889 -0.000004689 0.000017138 8 1 -0.000001209 0.000017539 -0.000004233 9 6 0.000014371 0.000009032 -0.000007013 10 1 -0.000001054 0.000003426 -0.000003798 11 1 0.000005532 -0.000023778 0.000006186 12 6 -0.000017583 0.000103488 -0.000043355 13 1 -0.000004733 -0.000020274 0.000029298 14 1 -0.000018379 -0.000030473 0.000004933 15 6 -0.000000959 -0.000022828 -0.000018232 16 1 -0.000000794 -0.000008966 -0.000005295 17 1 -0.000009507 0.000017310 0.000004991 18 1 0.000021837 0.000005250 0.000003942 19 8 -0.000093006 -0.000055462 -0.000062095 20 1 0.000049694 -0.000008435 -0.000006879 21 8 0.000114695 -0.000054053 -0.000004228 22 8 -0.000087948 0.000007259 0.000021699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114695 RMS 0.000035506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103243 RMS 0.000017324 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.12D-07 DEPred=-2.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.43D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00104 0.00283 0.00321 0.00401 0.00471 Eigenvalues --- 0.00616 0.01102 0.03286 0.03563 0.04461 Eigenvalues --- 0.04841 0.04964 0.05292 0.05391 0.05429 Eigenvalues --- 0.05445 0.05606 0.05609 0.06640 0.06789 Eigenvalues --- 0.08474 0.08853 0.11362 0.12242 0.12621 Eigenvalues --- 0.13561 0.15941 0.15990 0.16000 0.16002 Eigenvalues --- 0.16019 0.16130 0.16390 0.16979 0.17058 Eigenvalues --- 0.21913 0.22458 0.23978 0.27024 0.28817 Eigenvalues --- 0.28929 0.29746 0.30754 0.32493 0.33976 Eigenvalues --- 0.34022 0.34046 0.34132 0.34146 0.34233 Eigenvalues --- 0.34288 0.34310 0.34344 0.34355 0.34651 Eigenvalues --- 0.35030 0.37087 0.42474 0.54518 0.63016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.03289248D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03954 0.06177 -0.16897 0.05877 0.00888 Iteration 1 RMS(Cart)= 0.00078262 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 -0.00002 -0.00002 -0.00003 -0.00005 2.05985 R2 2.06026 -0.00001 -0.00002 -0.00002 -0.00004 2.06022 R3 2.06345 -0.00002 -0.00003 -0.00004 -0.00006 2.06338 R4 2.88605 0.00000 -0.00003 0.00003 0.00000 2.88605 R5 2.89191 -0.00001 -0.00003 0.00002 -0.00001 2.89190 R6 2.88570 -0.00001 -0.00003 0.00001 -0.00003 2.88567 R7 2.69868 0.00010 0.00002 0.00015 0.00018 2.69886 R8 2.06521 -0.00002 -0.00003 -0.00003 -0.00005 2.06516 R9 2.06182 -0.00002 -0.00002 -0.00002 -0.00005 2.06178 R10 2.88085 0.00000 -0.00003 0.00002 -0.00001 2.88084 R11 2.06319 0.00000 -0.00002 0.00000 -0.00002 2.06317 R12 2.06295 -0.00003 -0.00002 -0.00006 -0.00007 2.06288 R13 2.85694 -0.00002 0.00001 -0.00005 -0.00004 2.85690 R14 2.06043 -0.00003 -0.00004 -0.00006 -0.00009 2.06034 R15 2.05902 -0.00003 -0.00003 -0.00004 -0.00007 2.05895 R16 2.73635 0.00006 0.00001 0.00008 0.00009 2.73643 R17 2.05987 -0.00001 -0.00002 -0.00002 -0.00004 2.05983 R18 2.05904 -0.00002 -0.00002 -0.00004 -0.00005 2.05899 R19 2.06405 -0.00002 -0.00002 -0.00003 -0.00005 2.06400 R20 1.81098 -0.00005 -0.00002 -0.00006 -0.00008 1.81090 R21 2.45695 -0.00009 0.00005 -0.00010 -0.00005 2.45690 A1 1.90013 -0.00001 0.00001 -0.00002 -0.00002 1.90011 A2 1.88939 -0.00001 0.00001 -0.00004 -0.00003 1.88936 A3 1.92625 0.00001 0.00000 0.00005 0.00005 1.92630 A4 1.87411 -0.00001 0.00001 -0.00003 -0.00002 1.87409 A5 1.94998 0.00001 0.00000 0.00001 0.00001 1.94999 A6 1.92224 0.00000 -0.00002 0.00002 0.00000 1.92224 A7 1.95271 0.00001 -0.00001 0.00007 0.00005 1.95277 A8 1.93144 0.00001 0.00000 0.00012 0.00012 1.93156 A9 1.90845 -0.00001 0.00001 -0.00007 -0.00005 1.90839 A10 1.95039 -0.00002 -0.00005 0.00000 -0.00005 1.95034 A11 1.80740 0.00000 0.00004 -0.00008 -0.00003 1.80737 A12 1.90902 0.00000 0.00001 -0.00006 -0.00005 1.90897 A13 1.87537 0.00000 -0.00001 0.00000 -0.00001 1.87536 A14 1.87842 0.00000 -0.00001 0.00005 0.00004 1.87846 A15 2.01824 0.00000 0.00000 0.00002 0.00001 2.01826 A16 1.86132 0.00000 0.00002 -0.00003 0.00000 1.86131 A17 1.90735 0.00000 0.00001 -0.00002 -0.00001 1.90734 A18 1.91653 0.00000 -0.00001 -0.00002 -0.00003 1.91649 A19 1.93946 0.00000 -0.00001 0.00005 0.00004 1.93950 A20 1.92875 0.00000 -0.00002 0.00000 -0.00002 1.92873 A21 1.96882 0.00001 0.00001 0.00000 0.00001 1.96883 A22 1.86284 0.00000 0.00000 -0.00003 -0.00004 1.86281 A23 1.89319 0.00000 -0.00003 -0.00001 -0.00005 1.89314 A24 1.86622 0.00000 0.00006 -0.00001 0.00005 1.86627 A25 1.96271 0.00000 0.00000 0.00006 0.00006 1.96277 A26 1.95902 0.00000 0.00000 -0.00004 -0.00004 1.95898 A27 1.88579 0.00000 0.00006 -0.00011 -0.00006 1.88573 A28 1.90965 0.00001 0.00002 0.00012 0.00014 1.90980 A29 1.87312 -0.00001 -0.00004 -0.00001 -0.00005 1.87307 A30 1.86899 -0.00001 -0.00005 -0.00003 -0.00008 1.86891 A31 1.95068 0.00000 -0.00001 0.00000 -0.00001 1.95068 A32 1.92510 0.00001 0.00000 0.00001 0.00001 1.92512 A33 1.92289 0.00001 -0.00001 0.00007 0.00006 1.92295 A34 1.89840 -0.00001 0.00000 -0.00005 -0.00005 1.89835 A35 1.87329 -0.00001 0.00001 -0.00005 -0.00004 1.87325 A36 1.89178 0.00000 0.00001 0.00001 0.00002 1.89180 A37 1.89665 0.00001 0.00001 0.00003 0.00004 1.89669 A38 1.95024 0.00000 0.00009 -0.00012 -0.00004 1.95020 D1 0.94242 0.00000 -0.00009 -0.00025 -0.00035 0.94207 D2 3.12979 0.00000 -0.00016 -0.00012 -0.00028 3.12950 D3 -1.04945 0.00000 -0.00014 -0.00016 -0.00030 -1.04975 D4 -1.17438 0.00000 -0.00010 -0.00027 -0.00037 -1.17475 D5 1.01299 -0.00001 -0.00017 -0.00013 -0.00030 1.01269 D6 3.11694 0.00000 -0.00015 -0.00017 -0.00032 3.11662 D7 3.02758 0.00000 -0.00010 -0.00026 -0.00035 3.02723 D8 -1.06824 0.00000 -0.00017 -0.00012 -0.00029 -1.06853 D9 1.03572 0.00000 -0.00015 -0.00016 -0.00031 1.03540 D10 -1.09904 0.00001 0.00011 -0.00013 -0.00002 -1.09905 D11 -3.09770 0.00001 0.00009 -0.00012 -0.00003 -3.09772 D12 1.03607 0.00001 0.00012 -0.00014 -0.00003 1.03604 D13 3.00727 0.00000 0.00015 -0.00033 -0.00018 3.00710 D14 1.00861 -0.00001 0.00014 -0.00032 -0.00019 1.00842 D15 -1.14081 0.00000 0.00016 -0.00035 -0.00019 -1.14100 D16 0.95434 0.00000 0.00014 -0.00022 -0.00007 0.95427 D17 -1.04432 0.00000 0.00012 -0.00021 -0.00008 -1.04440 D18 3.08945 0.00000 0.00015 -0.00023 -0.00008 3.08936 D19 -1.03270 -0.00001 -0.00014 -0.00064 -0.00078 -1.03348 D20 3.13620 0.00000 -0.00013 -0.00059 -0.00073 3.13547 D21 1.04839 -0.00001 -0.00014 -0.00065 -0.00079 1.04759 D22 1.15598 0.00000 -0.00020 -0.00046 -0.00066 1.15532 D23 -0.95831 0.00001 -0.00019 -0.00041 -0.00060 -0.95891 D24 -3.04612 0.00000 -0.00020 -0.00047 -0.00067 -3.04679 D25 -3.13631 0.00000 -0.00017 -0.00059 -0.00076 -3.13707 D26 1.03259 0.00000 -0.00016 -0.00054 -0.00070 1.03188 D27 -1.05523 -0.00001 -0.00017 -0.00060 -0.00077 -1.05600 D28 -1.09409 -0.00001 -0.00011 -0.00084 -0.00095 -1.09503 D29 3.10508 -0.00002 -0.00012 -0.00085 -0.00097 3.10412 D30 1.02350 0.00000 -0.00009 -0.00077 -0.00087 1.02263 D31 0.97447 0.00000 -0.00027 -0.00070 -0.00097 0.97350 D32 -1.09022 0.00000 -0.00025 -0.00069 -0.00094 -1.09115 D33 3.10492 0.00000 -0.00032 -0.00067 -0.00099 3.10393 D34 3.09247 0.00000 -0.00028 -0.00070 -0.00098 3.09149 D35 1.02779 0.00000 -0.00026 -0.00069 -0.00095 1.02684 D36 -1.06026 0.00000 -0.00033 -0.00068 -0.00101 -1.06127 D37 -1.15474 0.00000 -0.00025 -0.00076 -0.00101 -1.15575 D38 3.06376 0.00000 -0.00023 -0.00075 -0.00098 3.06279 D39 0.97572 0.00000 -0.00030 -0.00074 -0.00103 0.97468 D40 0.87133 -0.00001 -0.00004 -0.00047 -0.00051 0.87082 D41 3.03365 0.00001 -0.00002 -0.00029 -0.00030 3.03334 D42 -1.19273 0.00000 -0.00003 -0.00042 -0.00045 -1.19319 D43 3.02763 -0.00001 -0.00008 -0.00041 -0.00049 3.02714 D44 -1.09324 0.00001 -0.00005 -0.00023 -0.00028 -1.09352 D45 0.96356 0.00000 -0.00007 -0.00036 -0.00043 0.96313 D46 -1.25247 -0.00001 -0.00007 -0.00046 -0.00053 -1.25299 D47 0.90985 0.00001 -0.00004 -0.00028 -0.00032 0.90953 D48 2.96666 0.00000 -0.00006 -0.00041 -0.00047 2.96619 D49 3.08220 0.00000 -0.00025 -0.00138 -0.00163 3.08057 D50 0.96170 0.00000 -0.00026 -0.00138 -0.00164 0.96006 D51 -1.08724 -0.00001 -0.00024 -0.00150 -0.00174 -1.08898 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003078 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-6.951262D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276031 1.635222 -1.184004 2 6 0 -2.412552 1.231266 -0.180843 3 1 0 -2.009765 1.940428 0.542645 4 1 0 -3.484133 1.144060 0.009803 5 6 0 -1.744569 -0.137104 -0.063356 6 6 0 -0.272612 -0.090932 -0.479422 7 1 0 -0.239128 0.189094 -1.535239 8 1 0 0.121599 -1.106079 -0.412676 9 6 0 0.609793 0.859605 0.321745 10 1 0 0.558733 0.638043 1.389588 11 1 0 0.272334 1.890384 0.198181 12 6 0 2.058693 0.816261 -0.107632 13 1 0 2.176409 0.915964 -1.186948 14 1 0 2.660301 1.573625 0.393950 15 6 0 -1.917003 -0.701977 1.344837 16 1 0 -1.485383 -0.044649 2.099663 17 1 0 -1.443790 -1.680525 1.420185 18 1 0 -2.978051 -0.813360 1.578750 19 8 0 -2.331575 -1.032746 -1.008305 20 1 0 -3.258723 -1.142317 -0.792195 21 8 0 2.599334 -0.473604 0.267641 22 8 0 3.827357 -0.616525 -0.134702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090023 0.000000 3 H 1.773518 1.090222 0.000000 4 H 1.768029 1.091896 1.758375 0.000000 5 C 2.163202 1.527232 2.180299 2.161669 0.000000 6 C 2.736738 2.533120 2.861598 3.475401 1.530327 7 H 2.522623 2.764829 3.243443 3.718759 2.130539 8 H 3.722675 3.455264 3.838822 4.271173 2.131554 9 C 3.346168 3.086307 2.842368 4.115635 2.585489 10 H 3.956467 3.412727 3.001783 4.301701 2.831449 11 H 2.910276 2.790468 2.308492 3.834518 2.871760 12 C 4.540827 4.491060 4.270709 5.553752 3.921182 13 H 4.510162 4.708526 4.643820 5.790162 4.212538 14 H 5.182770 5.116780 4.686808 6.171399 4.747484 15 C 3.462144 2.512110 2.763046 2.765152 1.527031 16 H 3.772209 2.772779 2.576783 3.126586 2.180453 17 H 4.297511 3.461259 3.768514 3.759049 2.161830 18 H 3.757818 2.756166 3.097489 2.559141 2.162247 19 O 2.674324 2.411846 3.368794 2.665224 1.428173 20 H 2.972192 2.593001 3.583994 2.433419 1.958142 21 O 5.506687 5.312882 5.210275 6.300149 4.369472 22 O 6.589593 6.507912 6.408494 7.521863 5.592968 6 7 8 9 10 6 C 0.000000 7 H 1.092834 0.000000 8 H 1.091046 1.751498 0.000000 9 C 1.524476 2.149102 2.154442 0.000000 10 H 2.171575 3.064759 2.545820 1.091781 0.000000 11 H 2.163729 2.482081 3.061806 1.091628 1.752094 12 C 2.529073 2.776937 2.746047 1.511805 2.126807 13 H 2.740828 2.546461 2.985029 2.175687 3.054939 14 H 3.483606 3.747717 3.778421 2.172469 2.506630 15 C 2.530873 3.450233 2.721773 3.141649 2.815480 16 H 2.850374 3.849714 3.165576 2.892824 2.269072 17 H 2.739885 3.698812 2.477864 3.446162 3.063787 18 H 3.475251 4.266560 3.695848 4.153492 3.827688 19 O 2.325094 2.479695 2.525513 3.741881 4.110390 20 H 3.181210 3.382709 3.401753 4.495995 4.743715 21 O 2.992092 3.427304 2.646134 2.395547 2.580421 22 O 4.147870 4.375708 3.748276 3.569316 3.818546 11 12 13 14 15 11 H 0.000000 12 C 2.106736 0.000000 13 H 2.548249 1.090285 0.000000 14 H 2.416826 1.089549 1.779300 0.000000 15 C 3.581670 4.496763 5.077765 5.199449 0.000000 16 H 3.232578 4.263073 5.013313 4.766022 1.090017 17 H 4.146054 4.564598 5.161854 5.337248 1.089570 18 H 4.447607 5.555928 6.099845 6.236382 1.092220 19 O 4.096418 4.848143 4.914398 5.803302 2.412168 20 H 4.758832 5.707851 5.825204 6.619526 2.561448 21 O 3.317859 1.448059 2.055625 2.052028 4.648635 22 O 4.362750 2.276352 2.486237 2.537370 5.932454 16 17 18 19 20 16 H 0.000000 17 H 1.771866 0.000000 18 H 1.757932 1.769484 0.000000 19 O 3.369249 2.665584 2.675614 0.000000 20 H 3.565452 2.911747 2.410056 0.958286 0.000000 21 O 4.497246 4.373999 5.739483 5.123918 5.990597 22 O 5.791773 5.597746 7.020558 6.234490 7.135914 21 22 21 O 0.000000 22 O 1.300133 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.278190 1.656274 -1.138392 2 6 0 -2.406342 1.230601 -0.143138 3 1 0 -1.999100 1.924735 0.592331 4 1 0 -3.476284 1.137463 0.053804 5 6 0 -1.735335 -0.138821 -0.060252 6 6 0 -0.266703 -0.081167 -0.486509 7 1 0 -0.241796 0.221558 -1.536282 8 1 0 0.129598 -1.096832 -0.444650 9 6 0 0.620364 0.853444 0.328132 10 1 0 0.577883 0.608880 1.391321 11 1 0 0.280352 1.886057 0.229371 12 6 0 2.065977 0.821849 -0.113182 13 1 0 2.175214 0.944945 -1.190974 14 1 0 2.670249 1.569291 0.399951 15 6 0 -1.896027 -0.734146 1.336741 16 1 0 -1.459630 -0.092458 2.102203 17 1 0 -1.420718 -1.713268 1.387381 18 1 0 -2.955065 -0.852368 1.576337 19 8 0 -2.328206 -1.014948 -1.019723 20 1 0 -3.253488 -1.130744 -0.798914 21 8 0 2.611511 -0.474851 0.230089 22 8 0 3.836618 -0.606963 -0.184646 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3634237 0.6698980 0.6457890 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4405661669 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.4260186792 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r025-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 -0.000033 -0.000020 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044912066 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001081 -0.000001221 0.000004041 2 6 0.000004683 -0.000015724 -0.000013256 3 1 -0.000000257 0.000006039 0.000002307 4 1 0.000002040 0.000001769 0.000001207 5 6 0.000027413 0.000041304 0.000060070 6 6 -0.000010119 -0.000008359 -0.000001851 7 1 0.000002338 -0.000001240 -0.000000549 8 1 -0.000002176 0.000000120 -0.000000036 9 6 0.000005537 0.000004918 -0.000005261 10 1 -0.000000888 -0.000000121 0.000002457 11 1 -0.000004157 0.000000964 0.000005001 12 6 -0.000029437 0.000060347 -0.000019981 13 1 0.000001424 -0.000010193 0.000005292 14 1 -0.000003321 -0.000008821 0.000005929 15 6 -0.000003914 -0.000003906 -0.000020380 16 1 0.000000205 0.000000991 0.000003927 17 1 0.000001066 0.000002823 0.000000765 18 1 0.000001984 0.000001183 0.000004146 19 8 -0.000030549 -0.000025735 -0.000047643 20 1 0.000008888 -0.000005753 0.000005382 21 8 0.000091091 -0.000038016 -0.000011931 22 8 -0.000060770 -0.000001369 0.000020364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091091 RMS 0.000021519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063603 RMS 0.000010133 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.72D-08 DEPred=-6.95D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.22D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00107 0.00284 0.00319 0.00416 0.00482 Eigenvalues --- 0.00566 0.01044 0.03295 0.03562 0.04346 Eigenvalues --- 0.04825 0.04918 0.05226 0.05295 0.05429 Eigenvalues --- 0.05445 0.05599 0.05606 0.06650 0.06839 Eigenvalues --- 0.08478 0.08858 0.11388 0.12270 0.12664 Eigenvalues --- 0.13561 0.15903 0.15961 0.16000 0.16002 Eigenvalues --- 0.16019 0.16104 0.16447 0.17091 0.17189 Eigenvalues --- 0.21909 0.22482 0.24078 0.26788 0.28715 Eigenvalues --- 0.28977 0.29183 0.31132 0.32047 0.33977 Eigenvalues --- 0.34029 0.34090 0.34119 0.34172 0.34218 Eigenvalues --- 0.34260 0.34313 0.34344 0.34365 0.34467 Eigenvalues --- 0.35906 0.38251 0.39586 0.53669 0.61709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.99092314D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44307 -0.34754 -0.18929 0.05955 0.03421 Iteration 1 RMS(Cart)= 0.00032152 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 0.00000 -0.00004 0.00001 -0.00003 2.05982 R2 2.06022 0.00001 -0.00003 0.00004 0.00001 2.06023 R3 2.06338 0.00000 -0.00005 0.00003 -0.00002 2.06336 R4 2.88605 -0.00001 0.00000 -0.00007 -0.00006 2.88599 R5 2.89190 -0.00001 -0.00003 -0.00001 -0.00004 2.89185 R6 2.88567 -0.00001 -0.00001 -0.00007 -0.00008 2.88559 R7 2.69886 0.00006 0.00014 0.00008 0.00022 2.69907 R8 2.06516 0.00000 -0.00004 0.00002 -0.00002 2.06514 R9 2.06178 0.00000 -0.00004 0.00002 -0.00002 2.06176 R10 2.88084 0.00000 -0.00001 0.00001 0.00001 2.88085 R11 2.06317 0.00000 -0.00003 0.00003 0.00000 2.06317 R12 2.06288 0.00000 -0.00005 0.00003 -0.00001 2.06286 R13 2.85690 0.00000 -0.00003 0.00001 -0.00002 2.85688 R14 2.06034 -0.00001 -0.00006 0.00001 -0.00005 2.06029 R15 2.05895 -0.00001 -0.00006 0.00002 -0.00003 2.05891 R16 2.73643 0.00005 0.00007 0.00013 0.00020 2.73663 R17 2.05983 0.00000 -0.00003 0.00003 0.00000 2.05984 R18 2.05899 0.00000 -0.00004 0.00001 -0.00002 2.05897 R19 2.06400 0.00000 -0.00004 0.00003 -0.00002 2.06398 R20 1.81090 -0.00001 -0.00006 0.00003 -0.00003 1.81087 R21 2.45690 -0.00006 -0.00006 -0.00004 -0.00010 2.45679 A1 1.90011 0.00000 -0.00002 0.00000 -0.00001 1.90010 A2 1.88936 0.00000 -0.00002 0.00002 -0.00001 1.88935 A3 1.92630 0.00000 0.00005 -0.00005 0.00000 1.92630 A4 1.87409 0.00000 -0.00003 0.00001 -0.00001 1.87408 A5 1.94999 0.00000 0.00002 0.00000 0.00002 1.95001 A6 1.92224 0.00000 -0.00001 0.00002 0.00001 1.92225 A7 1.95277 0.00000 -0.00001 0.00002 0.00001 1.95278 A8 1.93156 0.00000 0.00009 -0.00001 0.00008 1.93164 A9 1.90839 0.00000 -0.00002 -0.00005 -0.00007 1.90833 A10 1.95034 0.00000 -0.00002 0.00003 0.00000 1.95034 A11 1.80737 0.00000 -0.00003 0.00001 -0.00002 1.80735 A12 1.90897 0.00000 -0.00001 -0.00001 -0.00002 1.90895 A13 1.87536 0.00000 -0.00001 0.00002 0.00001 1.87536 A14 1.87846 0.00000 0.00001 0.00001 0.00002 1.87848 A15 2.01826 -0.00001 0.00001 -0.00006 -0.00005 2.01821 A16 1.86131 0.00000 0.00000 0.00001 0.00001 1.86132 A17 1.90734 0.00000 -0.00002 0.00001 -0.00001 1.90733 A18 1.91649 0.00000 0.00001 0.00002 0.00002 1.91652 A19 1.93950 0.00000 0.00002 -0.00002 0.00000 1.93950 A20 1.92873 0.00000 -0.00002 0.00001 -0.00001 1.92872 A21 1.96883 0.00000 0.00002 -0.00001 0.00001 1.96884 A22 1.86281 0.00000 -0.00002 -0.00003 -0.00005 1.86276 A23 1.89314 0.00000 -0.00003 0.00001 -0.00002 1.89312 A24 1.86627 0.00000 0.00003 0.00004 0.00007 1.86634 A25 1.96277 0.00000 0.00002 0.00005 0.00007 1.96284 A26 1.95898 0.00000 -0.00001 -0.00001 -0.00002 1.95896 A27 1.88573 0.00001 -0.00001 0.00000 -0.00001 1.88572 A28 1.90980 0.00001 0.00010 0.00004 0.00014 1.90993 A29 1.87307 -0.00001 -0.00004 -0.00006 -0.00011 1.87297 A30 1.86891 -0.00001 -0.00007 -0.00003 -0.00010 1.86882 A31 1.95068 0.00000 0.00001 -0.00002 -0.00001 1.95066 A32 1.92512 0.00000 0.00003 -0.00005 -0.00002 1.92510 A33 1.92295 0.00001 0.00002 0.00005 0.00007 1.92302 A34 1.89835 0.00000 -0.00003 0.00000 -0.00003 1.89832 A35 1.87325 0.00000 -0.00004 0.00000 -0.00004 1.87321 A36 1.89180 0.00000 0.00000 0.00004 0.00003 1.89183 A37 1.89669 0.00000 0.00005 -0.00009 -0.00004 1.89665 A38 1.95020 0.00002 0.00001 0.00007 0.00008 1.95028 D1 0.94207 0.00000 0.00001 -0.00006 -0.00005 0.94202 D2 3.12950 0.00000 0.00004 -0.00002 0.00002 3.12953 D3 -1.04975 0.00000 0.00007 -0.00006 0.00001 -1.04974 D4 -1.17475 0.00000 -0.00002 -0.00003 -0.00005 -1.17479 D5 1.01269 0.00000 0.00001 0.00002 0.00003 1.01271 D6 3.11662 0.00000 0.00005 -0.00003 0.00002 3.11663 D7 3.02723 0.00000 0.00001 -0.00006 -0.00005 3.02718 D8 -1.06853 0.00000 0.00004 -0.00001 0.00002 -1.06850 D9 1.03540 0.00000 0.00007 -0.00006 0.00001 1.03542 D10 -1.09905 0.00000 -0.00011 -0.00012 -0.00023 -1.09928 D11 -3.09772 0.00000 -0.00011 -0.00014 -0.00025 -3.09798 D12 1.03604 0.00000 -0.00014 -0.00013 -0.00027 1.03577 D13 3.00710 0.00000 -0.00020 -0.00015 -0.00035 3.00675 D14 1.00842 0.00000 -0.00020 -0.00017 -0.00037 1.00805 D15 -1.14100 0.00000 -0.00023 -0.00016 -0.00039 -1.14139 D16 0.95427 0.00000 -0.00016 -0.00016 -0.00032 0.95395 D17 -1.04440 0.00000 -0.00016 -0.00018 -0.00034 -1.04474 D18 3.08936 0.00000 -0.00019 -0.00017 -0.00036 3.08900 D19 -1.03348 0.00000 -0.00026 -0.00004 -0.00030 -1.03378 D20 3.13547 0.00000 -0.00026 0.00002 -0.00024 3.13523 D21 1.04759 0.00000 -0.00029 -0.00003 -0.00031 1.04728 D22 1.15532 0.00000 -0.00023 0.00001 -0.00022 1.15510 D23 -0.95891 0.00000 -0.00022 0.00006 -0.00016 -0.95907 D24 -3.04679 0.00000 -0.00025 0.00002 -0.00023 -3.04703 D25 -3.13707 0.00000 -0.00029 0.00003 -0.00026 -3.13733 D26 1.03188 0.00000 -0.00028 0.00009 -0.00020 1.03169 D27 -1.05600 0.00000 -0.00031 0.00004 -0.00027 -1.05627 D28 -1.09503 -0.00001 -0.00045 -0.00057 -0.00102 -1.09605 D29 3.10412 0.00000 -0.00041 -0.00058 -0.00099 3.10313 D30 1.02263 0.00000 -0.00036 -0.00061 -0.00097 1.02166 D31 0.97350 0.00000 -0.00015 0.00007 -0.00009 0.97341 D32 -1.09115 0.00000 -0.00012 0.00010 -0.00002 -1.09117 D33 3.10393 0.00000 -0.00016 0.00006 -0.00011 3.10382 D34 3.09149 0.00000 -0.00017 0.00006 -0.00012 3.09137 D35 1.02684 0.00000 -0.00014 0.00009 -0.00005 1.02679 D36 -1.06127 0.00000 -0.00018 0.00005 -0.00014 -1.06140 D37 -1.15575 0.00000 -0.00018 0.00008 -0.00010 -1.15585 D38 3.06279 0.00000 -0.00015 0.00012 -0.00004 3.06275 D39 0.97468 0.00000 -0.00019 0.00007 -0.00012 0.97456 D40 0.87082 0.00000 -0.00023 -0.00011 -0.00035 0.87047 D41 3.03334 0.00000 -0.00009 -0.00003 -0.00012 3.03322 D42 -1.19319 0.00000 -0.00019 -0.00007 -0.00026 -1.19345 D43 3.02714 0.00000 -0.00022 -0.00014 -0.00036 3.02678 D44 -1.09352 0.00000 -0.00008 -0.00005 -0.00013 -1.09365 D45 0.96313 0.00000 -0.00018 -0.00009 -0.00027 0.96287 D46 -1.25299 0.00000 -0.00025 -0.00014 -0.00039 -1.25338 D47 0.90953 0.00000 -0.00011 -0.00006 -0.00016 0.90937 D48 2.96619 0.00000 -0.00020 -0.00010 -0.00030 2.96589 D49 3.08057 0.00000 -0.00061 -0.00052 -0.00112 3.07945 D50 0.96006 0.00000 -0.00061 -0.00054 -0.00115 0.95892 D51 -1.08898 0.00000 -0.00066 -0.00054 -0.00121 -1.09019 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001370 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-3.239384D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5272 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5303 -DE/DX = 0.0 ! ! R6 R(5,15) 1.527 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4282 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5118 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4481 -DE/DX = 0.0 ! ! R17 R(15,16) 1.09 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0922 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3001 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.8686 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2522 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3689 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.3774 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.7261 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1362 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8854 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6702 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3428 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7462 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.5547 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.3757 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.45 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6276 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6376 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6453 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2828 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.8071 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.1253 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5082 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.8055 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.731 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.469 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.9295 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.4584 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.2414 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.0444 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.4232 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.3192 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.0809 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7655 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.301 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1768 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7677 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.3295 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3922 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6724 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7383 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.9768 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.3074 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.1462 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.308 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.0226 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 178.5689 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.4473 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.2221 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.3243 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -62.971 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -177.4866 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 59.3608 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 172.2939 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 57.7784 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -65.3742 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 54.6756 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -59.8399 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 177.0074 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.2142 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.6494 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.0226 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.1949 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.9415 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.5683 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.741 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.1226 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5042 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.7408 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.8529 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.5926 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.7773 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -62.5186 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 177.842 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 177.1293 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.8334 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.8061 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -66.2195 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 175.4847 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 55.8452 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 49.8941 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 173.7977 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -68.3646 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 173.4423 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -62.6541 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 55.1836 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -71.7912 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 52.1124 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 169.9501 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 176.5039 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 55.0077 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -62.3942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276031 1.635222 -1.184004 2 6 0 -2.412552 1.231266 -0.180843 3 1 0 -2.009765 1.940428 0.542645 4 1 0 -3.484133 1.144060 0.009803 5 6 0 -1.744569 -0.137104 -0.063356 6 6 0 -0.272612 -0.090932 -0.479422 7 1 0 -0.239128 0.189094 -1.535239 8 1 0 0.121599 -1.106079 -0.412676 9 6 0 0.609793 0.859605 0.321745 10 1 0 0.558733 0.638043 1.389588 11 1 0 0.272334 1.890384 0.198181 12 6 0 2.058693 0.816261 -0.107632 13 1 0 2.176409 0.915964 -1.186948 14 1 0 2.660301 1.573625 0.393950 15 6 0 -1.917003 -0.701977 1.344837 16 1 0 -1.485383 -0.044649 2.099663 17 1 0 -1.443790 -1.680525 1.420185 18 1 0 -2.978051 -0.813360 1.578750 19 8 0 -2.331575 -1.032746 -1.008305 20 1 0 -3.258723 -1.142317 -0.792195 21 8 0 2.599334 -0.473604 0.267641 22 8 0 3.827357 -0.616525 -0.134702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090023 0.000000 3 H 1.773518 1.090222 0.000000 4 H 1.768029 1.091896 1.758375 0.000000 5 C 2.163202 1.527232 2.180299 2.161669 0.000000 6 C 2.736738 2.533120 2.861598 3.475401 1.530327 7 H 2.522623 2.764829 3.243443 3.718759 2.130539 8 H 3.722675 3.455264 3.838822 4.271173 2.131554 9 C 3.346168 3.086307 2.842368 4.115635 2.585489 10 H 3.956467 3.412727 3.001783 4.301701 2.831449 11 H 2.910276 2.790468 2.308492 3.834518 2.871760 12 C 4.540827 4.491060 4.270709 5.553752 3.921182 13 H 4.510162 4.708526 4.643820 5.790162 4.212538 14 H 5.182770 5.116780 4.686808 6.171399 4.747484 15 C 3.462144 2.512110 2.763046 2.765152 1.527031 16 H 3.772209 2.772779 2.576783 3.126586 2.180453 17 H 4.297511 3.461259 3.768514 3.759049 2.161830 18 H 3.757818 2.756166 3.097489 2.559141 2.162247 19 O 2.674324 2.411846 3.368794 2.665224 1.428173 20 H 2.972192 2.593001 3.583994 2.433419 1.958142 21 O 5.506687 5.312882 5.210275 6.300149 4.369472 22 O 6.589593 6.507912 6.408494 7.521863 5.592968 6 7 8 9 10 6 C 0.000000 7 H 1.092834 0.000000 8 H 1.091046 1.751498 0.000000 9 C 1.524476 2.149102 2.154442 0.000000 10 H 2.171575 3.064759 2.545820 1.091781 0.000000 11 H 2.163729 2.482081 3.061806 1.091628 1.752094 12 C 2.529073 2.776937 2.746047 1.511805 2.126807 13 H 2.740828 2.546461 2.985029 2.175687 3.054939 14 H 3.483606 3.747717 3.778421 2.172469 2.506630 15 C 2.530873 3.450233 2.721773 3.141649 2.815480 16 H 2.850374 3.849714 3.165576 2.892824 2.269072 17 H 2.739885 3.698812 2.477864 3.446162 3.063787 18 H 3.475251 4.266560 3.695848 4.153492 3.827688 19 O 2.325094 2.479695 2.525513 3.741881 4.110390 20 H 3.181210 3.382709 3.401753 4.495995 4.743715 21 O 2.992092 3.427304 2.646134 2.395547 2.580421 22 O 4.147870 4.375708 3.748276 3.569316 3.818546 11 12 13 14 15 11 H 0.000000 12 C 2.106736 0.000000 13 H 2.548249 1.090285 0.000000 14 H 2.416826 1.089549 1.779300 0.000000 15 C 3.581670 4.496763 5.077765 5.199449 0.000000 16 H 3.232578 4.263073 5.013313 4.766022 1.090017 17 H 4.146054 4.564598 5.161854 5.337248 1.089570 18 H 4.447607 5.555928 6.099845 6.236382 1.092220 19 O 4.096418 4.848143 4.914398 5.803302 2.412168 20 H 4.758832 5.707851 5.825204 6.619526 2.561448 21 O 3.317859 1.448059 2.055625 2.052028 4.648635 22 O 4.362750 2.276352 2.486237 2.537370 5.932454 16 17 18 19 20 16 H 0.000000 17 H 1.771866 0.000000 18 H 1.757932 1.769484 0.000000 19 O 3.369249 2.665584 2.675614 0.000000 20 H 3.565452 2.911747 2.410056 0.958286 0.000000 21 O 4.497246 4.373999 5.739483 5.123918 5.990597 22 O 5.791773 5.597746 7.020558 6.234490 7.135914 21 22 21 O 0.000000 22 O 1.300133 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.278190 1.656274 -1.138392 2 6 0 -2.406342 1.230601 -0.143138 3 1 0 -1.999100 1.924735 0.592331 4 1 0 -3.476284 1.137463 0.053804 5 6 0 -1.735335 -0.138821 -0.060252 6 6 0 -0.266703 -0.081167 -0.486509 7 1 0 -0.241796 0.221558 -1.536282 8 1 0 0.129598 -1.096832 -0.444650 9 6 0 0.620364 0.853444 0.328132 10 1 0 0.577883 0.608880 1.391321 11 1 0 0.280352 1.886057 0.229371 12 6 0 2.065977 0.821849 -0.113182 13 1 0 2.175214 0.944945 -1.190974 14 1 0 2.670249 1.569291 0.399951 15 6 0 -1.896027 -0.734146 1.336741 16 1 0 -1.459630 -0.092458 2.102203 17 1 0 -1.420718 -1.713268 1.387381 18 1 0 -2.955065 -0.852368 1.576337 19 8 0 -2.328206 -1.014948 -1.019723 20 1 0 -3.253488 -1.130744 -0.798914 21 8 0 2.611511 -0.474851 0.230089 22 8 0 3.836618 -0.606963 -0.184646 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3634237 0.6698980 0.6457890 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37333 -19.32017 -19.25336 -10.35228 -10.35215 Alpha occ. eigenvalues -- -10.30352 -10.28698 -10.28196 -10.28080 -1.30771 Alpha occ. eigenvalues -- -1.13231 -0.99192 -0.91405 -0.85947 -0.79976 Alpha occ. eigenvalues -- -0.78980 -0.72490 -0.66207 -0.62092 -0.61511 Alpha occ. eigenvalues -- -0.59298 -0.57394 -0.55986 -0.55022 -0.52337 Alpha occ. eigenvalues -- -0.51044 -0.50778 -0.47711 -0.47088 -0.44967 Alpha occ. eigenvalues -- -0.44554 -0.44101 -0.43021 -0.40477 -0.36725 Alpha occ. eigenvalues -- -0.36550 -0.36329 Alpha virt. eigenvalues -- 0.02481 0.03198 0.03710 0.04144 0.05036 Alpha virt. eigenvalues -- 0.05284 0.05652 0.06058 0.06193 0.07509 Alpha virt. eigenvalues -- 0.07950 0.08215 0.08578 0.09675 0.10727 Alpha virt. eigenvalues -- 0.11181 0.11272 0.11833 0.12179 0.12300 Alpha virt. eigenvalues -- 0.13270 0.13328 0.13642 0.13836 0.14132 Alpha virt. eigenvalues -- 0.14764 0.14864 0.15118 0.15812 0.16694 Alpha virt. eigenvalues -- 0.17040 0.17343 0.17754 0.18275 0.18886 Alpha virt. eigenvalues -- 0.19799 0.20107 0.20728 0.21257 0.21760 Alpha virt. eigenvalues -- 0.22336 0.22420 0.23158 0.23253 0.23617 Alpha virt. eigenvalues -- 0.24106 0.24434 0.25213 0.25924 0.26532 Alpha virt. eigenvalues -- 0.26828 0.27147 0.27638 0.28042 0.28154 Alpha virt. eigenvalues -- 0.28682 0.29834 0.30155 0.30436 0.30539 Alpha virt. eigenvalues -- 0.31301 0.31723 0.31971 0.32594 0.33217 Alpha virt. eigenvalues -- 0.33830 0.34020 0.34367 0.35087 0.35559 Alpha virt. eigenvalues -- 0.36165 0.36443 0.36730 0.37219 0.37826 Alpha virt. eigenvalues -- 0.38234 0.38720 0.38988 0.39424 0.39931 Alpha virt. eigenvalues -- 0.40234 0.40300 0.41138 0.41385 0.41516 Alpha virt. eigenvalues -- 0.42181 0.42395 0.43603 0.43829 0.43999 Alpha virt. eigenvalues -- 0.44316 0.44993 0.45218 0.45963 0.46113 Alpha virt. eigenvalues -- 0.46827 0.47623 0.47863 0.48303 0.48929 Alpha virt. eigenvalues -- 0.49256 0.49452 0.50452 0.50772 0.51108 Alpha virt. eigenvalues -- 0.51447 0.52049 0.52540 0.52652 0.53446 Alpha virt. eigenvalues -- 0.54077 0.54541 0.55171 0.55472 0.55888 Alpha virt. eigenvalues -- 0.56896 0.57169 0.58123 0.58955 0.59278 Alpha virt. eigenvalues -- 0.59831 0.60160 0.60399 0.60837 0.61141 Alpha virt. eigenvalues -- 0.62002 0.62969 0.63366 0.64034 0.65142 Alpha virt. eigenvalues -- 0.65873 0.66218 0.66281 0.67264 0.68073 Alpha virt. eigenvalues -- 0.68604 0.68964 0.69983 0.70962 0.71893 Alpha virt. eigenvalues -- 0.72145 0.72494 0.73159 0.74083 0.74468 Alpha virt. eigenvalues -- 0.75261 0.75432 0.76445 0.76935 0.77728 Alpha virt. eigenvalues -- 0.78276 0.78860 0.79399 0.80363 0.80812 Alpha virt. eigenvalues -- 0.81541 0.82195 0.82846 0.83223 0.83711 Alpha virt. eigenvalues -- 0.84529 0.85016 0.85047 0.85735 0.86315 Alpha virt. eigenvalues -- 0.86990 0.87695 0.87771 0.88953 0.89079 Alpha virt. eigenvalues -- 0.89516 0.90036 0.91134 0.91371 0.91936 Alpha virt. eigenvalues -- 0.92534 0.92904 0.93504 0.94162 0.94727 Alpha virt. eigenvalues -- 0.95062 0.95511 0.96211 0.97280 0.98371 Alpha virt. eigenvalues -- 0.98725 0.98781 0.99865 1.00154 1.00554 Alpha virt. eigenvalues -- 1.01454 1.02054 1.02452 1.03480 1.04079 Alpha virt. eigenvalues -- 1.04341 1.05347 1.05963 1.06090 1.06374 Alpha virt. eigenvalues -- 1.06962 1.07385 1.08595 1.09460 1.09686 Alpha virt. eigenvalues -- 1.10708 1.10880 1.11389 1.12436 1.13112 Alpha virt. eigenvalues -- 1.13764 1.14657 1.15304 1.15930 1.16175 Alpha virt. eigenvalues -- 1.16577 1.17068 1.17721 1.19188 1.19337 Alpha virt. eigenvalues -- 1.20568 1.21492 1.21635 1.22242 1.23081 Alpha virt. eigenvalues -- 1.24050 1.24972 1.25650 1.26837 1.27239 Alpha virt. eigenvalues -- 1.27928 1.28300 1.29337 1.30021 1.30720 Alpha virt. eigenvalues -- 1.32097 1.33069 1.33719 1.34117 1.34934 Alpha virt. eigenvalues -- 1.35759 1.36468 1.36840 1.37177 1.38355 Alpha virt. eigenvalues -- 1.38901 1.39822 1.41455 1.42192 1.42620 Alpha virt. eigenvalues -- 1.43051 1.43735 1.44160 1.45240 1.45635 Alpha virt. eigenvalues -- 1.46872 1.47158 1.48000 1.48802 1.49036 Alpha virt. eigenvalues -- 1.50568 1.50790 1.52325 1.52773 1.53396 Alpha virt. eigenvalues -- 1.54156 1.55139 1.55613 1.56035 1.56162 Alpha virt. eigenvalues -- 1.57149 1.57997 1.58564 1.59086 1.60186 Alpha virt. eigenvalues -- 1.60670 1.61000 1.61283 1.61732 1.62569 Alpha virt. eigenvalues -- 1.62840 1.63744 1.63789 1.65164 1.65571 Alpha virt. eigenvalues -- 1.66306 1.67113 1.68095 1.68593 1.69253 Alpha virt. eigenvalues -- 1.69732 1.69851 1.71593 1.72089 1.72422 Alpha virt. eigenvalues -- 1.74296 1.75052 1.75943 1.76769 1.77202 Alpha virt. eigenvalues -- 1.77509 1.78367 1.78923 1.79968 1.80396 Alpha virt. eigenvalues -- 1.81828 1.82272 1.83333 1.83768 1.84571 Alpha virt. eigenvalues -- 1.85333 1.86422 1.86619 1.86974 1.88099 Alpha virt. eigenvalues -- 1.89405 1.90837 1.91549 1.92380 1.93025 Alpha virt. eigenvalues -- 1.94243 1.94666 1.95164 1.95308 1.96699 Alpha virt. eigenvalues -- 1.97887 1.98726 1.99049 1.99550 2.02120 Alpha virt. eigenvalues -- 2.02828 2.03375 2.03894 2.04840 2.05420 Alpha virt. eigenvalues -- 2.06075 2.06979 2.08724 2.09615 2.10527 Alpha virt. eigenvalues -- 2.11034 2.11698 2.13076 2.13519 2.14950 Alpha virt. eigenvalues -- 2.15683 2.16398 2.17243 2.17867 2.18173 Alpha virt. eigenvalues -- 2.18806 2.19332 2.20512 2.21879 2.22861 Alpha virt. eigenvalues -- 2.24050 2.25756 2.26496 2.27205 2.28826 Alpha virt. eigenvalues -- 2.29833 2.31563 2.32394 2.33178 2.33784 Alpha virt. eigenvalues -- 2.34281 2.35121 2.36873 2.37511 2.37957 Alpha virt. eigenvalues -- 2.38570 2.41371 2.42503 2.43325 2.44555 Alpha virt. eigenvalues -- 2.46437 2.48638 2.51049 2.51547 2.51902 Alpha virt. eigenvalues -- 2.54930 2.55913 2.56699 2.57233 2.60388 Alpha virt. eigenvalues -- 2.61641 2.62894 2.63991 2.66322 2.67935 Alpha virt. eigenvalues -- 2.70864 2.71205 2.73153 2.74990 2.76912 Alpha virt. eigenvalues -- 2.78339 2.81331 2.82818 2.83626 2.85360 Alpha virt. eigenvalues -- 2.88975 2.92792 2.95686 2.96337 2.97294 Alpha virt. eigenvalues -- 2.99045 3.02698 3.03961 3.05314 3.06282 Alpha virt. eigenvalues -- 3.07947 3.10077 3.10924 3.18678 3.20202 Alpha virt. eigenvalues -- 3.22835 3.25796 3.26268 3.26928 3.28317 Alpha virt. eigenvalues -- 3.28940 3.30314 3.32032 3.33896 3.34192 Alpha virt. eigenvalues -- 3.37800 3.38553 3.39769 3.41071 3.41328 Alpha virt. eigenvalues -- 3.44396 3.44802 3.46046 3.47249 3.47521 Alpha virt. eigenvalues -- 3.49398 3.49924 3.50558 3.51600 3.52922 Alpha virt. eigenvalues -- 3.54722 3.55381 3.56164 3.57203 3.58191 Alpha virt. eigenvalues -- 3.61412 3.61730 3.62374 3.63202 3.63715 Alpha virt. eigenvalues -- 3.65808 3.66786 3.67008 3.68662 3.69483 Alpha virt. eigenvalues -- 3.71499 3.71809 3.72272 3.72735 3.74230 Alpha virt. eigenvalues -- 3.74732 3.76392 3.77928 3.79059 3.80272 Alpha virt. eigenvalues -- 3.80657 3.81618 3.82666 3.83839 3.85344 Alpha virt. eigenvalues -- 3.85792 3.87172 3.88254 3.88512 3.89606 Alpha virt. eigenvalues -- 3.91483 3.93606 3.93856 3.94673 3.95594 Alpha virt. eigenvalues -- 3.96725 3.98849 3.99284 4.01760 4.02592 Alpha virt. eigenvalues -- 4.03313 4.05007 4.05641 4.06608 4.07702 Alpha virt. eigenvalues -- 4.07705 4.10086 4.10135 4.12310 4.13675 Alpha virt. eigenvalues -- 4.14143 4.15248 4.18391 4.18900 4.19589 Alpha virt. eigenvalues -- 4.20537 4.21766 4.23985 4.24847 4.25659 Alpha virt. eigenvalues -- 4.26857 4.27603 4.28752 4.30780 4.32465 Alpha virt. eigenvalues -- 4.35184 4.35729 4.37479 4.39426 4.40217 Alpha virt. eigenvalues -- 4.42144 4.42709 4.44765 4.45371 4.47956 Alpha virt. eigenvalues -- 4.49309 4.50771 4.52312 4.53904 4.54680 Alpha virt. eigenvalues -- 4.55742 4.58267 4.59732 4.59931 4.60635 Alpha virt. eigenvalues -- 4.62081 4.62730 4.64468 4.65317 4.66411 Alpha virt. eigenvalues -- 4.66977 4.68240 4.69432 4.70700 4.72128 Alpha virt. eigenvalues -- 4.72914 4.73634 4.76909 4.77999 4.80468 Alpha virt. eigenvalues -- 4.81703 4.82500 4.83642 4.85928 4.87259 Alpha virt. eigenvalues -- 4.88964 4.89784 4.90485 4.92824 4.94181 Alpha virt. eigenvalues -- 4.97168 4.99008 5.00590 5.01726 5.03758 Alpha virt. eigenvalues -- 5.04931 5.05182 5.07535 5.09442 5.11061 Alpha virt. eigenvalues -- 5.13295 5.13982 5.14314 5.16559 5.16925 Alpha virt. eigenvalues -- 5.17997 5.19876 5.19997 5.20941 5.22060 Alpha virt. eigenvalues -- 5.25238 5.26913 5.27825 5.28548 5.30201 Alpha virt. eigenvalues -- 5.31965 5.32989 5.35077 5.37573 5.37894 Alpha virt. eigenvalues -- 5.39741 5.40706 5.42455 5.44239 5.46465 Alpha virt. eigenvalues -- 5.47148 5.47931 5.49298 5.51332 5.53459 Alpha virt. eigenvalues -- 5.53512 5.59818 5.61231 5.62956 5.65467 Alpha virt. eigenvalues -- 5.67404 5.69331 5.70975 5.75261 5.78101 Alpha virt. eigenvalues -- 5.82545 5.83880 5.84858 5.89242 5.90169 Alpha virt. eigenvalues -- 5.92783 5.94700 5.95771 5.97782 5.97935 Alpha virt. eigenvalues -- 5.99792 6.01747 6.03513 6.08371 6.11350 Alpha virt. eigenvalues -- 6.14098 6.15071 6.17244 6.20007 6.21495 Alpha virt. eigenvalues -- 6.23400 6.34804 6.38716 6.40980 6.45517 Alpha virt. eigenvalues -- 6.50736 6.53115 6.57413 6.58963 6.62087 Alpha virt. eigenvalues -- 6.63451 6.64555 6.65893 6.66671 6.68062 Alpha virt. eigenvalues -- 6.71220 6.71868 6.73605 6.76841 6.78585 Alpha virt. eigenvalues -- 6.79514 6.87047 6.94313 6.96532 7.05972 Alpha virt. eigenvalues -- 7.06656 7.16635 7.17230 7.17660 7.25056 Alpha virt. eigenvalues -- 7.25668 7.26817 7.34253 7.36061 7.43312 Alpha virt. eigenvalues -- 7.56154 7.66667 7.76394 7.94990 7.96670 Alpha virt. eigenvalues -- 8.27753 8.32145 13.15531 14.63228 16.60914 Alpha virt. eigenvalues -- 17.40547 17.66671 17.77694 17.93387 18.44117 Alpha virt. eigenvalues -- 19.55266 Beta occ. eigenvalues -- -19.36445 -19.30337 -19.25336 -10.35265 -10.35215 Beta occ. eigenvalues -- -10.30353 -10.28697 -10.28196 -10.28080 -1.27939 Beta occ. eigenvalues -- -1.13231 -0.96605 -0.90889 -0.85161 -0.79975 Beta occ. eigenvalues -- -0.78464 -0.72105 -0.66047 -0.60585 -0.59154 Beta occ. eigenvalues -- -0.58740 -0.56420 -0.55514 -0.54280 -0.51818 Beta occ. eigenvalues -- -0.50972 -0.47677 -0.47540 -0.46661 -0.44885 Beta occ. eigenvalues -- -0.44503 -0.42983 -0.42844 -0.40446 -0.36507 Beta occ. eigenvalues -- -0.34770 Beta virt. eigenvalues -- -0.03050 0.02493 0.03238 0.03733 0.04179 Beta virt. eigenvalues -- 0.05124 0.05300 0.05691 0.06097 0.06194 Beta virt. eigenvalues -- 0.07564 0.08006 0.08242 0.08597 0.09691 Beta virt. eigenvalues -- 0.10756 0.11226 0.11300 0.11882 0.12242 Beta virt. eigenvalues -- 0.12323 0.13311 0.13447 0.13713 0.13920 Beta virt. eigenvalues -- 0.14156 0.14782 0.14894 0.15189 0.15920 Beta virt. eigenvalues -- 0.16883 0.17132 0.17423 0.17799 0.18295 Beta virt. eigenvalues -- 0.18929 0.19907 0.20205 0.20983 0.21378 Beta virt. eigenvalues -- 0.21798 0.22375 0.22597 0.23191 0.23449 Beta virt. eigenvalues -- 0.23850 0.24435 0.24893 0.25336 0.25980 Beta virt. eigenvalues -- 0.26754 0.27025 0.27167 0.27710 0.28076 Beta virt. eigenvalues -- 0.28313 0.28782 0.29900 0.30176 0.30484 Beta virt. eigenvalues -- 0.30595 0.31350 0.31754 0.32057 0.32610 Beta virt. eigenvalues -- 0.33229 0.33832 0.34056 0.34387 0.35097 Beta virt. eigenvalues -- 0.35682 0.36209 0.36495 0.36805 0.37287 Beta virt. eigenvalues -- 0.37841 0.38259 0.38721 0.39026 0.39434 Beta virt. eigenvalues -- 0.39969 0.40248 0.40311 0.41179 0.41423 Beta virt. eigenvalues -- 0.41565 0.42256 0.42443 0.43635 0.43891 Beta virt. eigenvalues -- 0.44043 0.44353 0.45023 0.45246 0.45981 Beta virt. eigenvalues -- 0.46119 0.46893 0.47709 0.47926 0.48341 Beta virt. eigenvalues -- 0.48943 0.49261 0.49508 0.50465 0.50831 Beta virt. eigenvalues -- 0.51128 0.51462 0.52117 0.52563 0.52687 Beta virt. eigenvalues -- 0.53482 0.54095 0.54555 0.55197 0.55541 Beta virt. eigenvalues -- 0.55939 0.56959 0.57178 0.58176 0.58981 Beta virt. eigenvalues -- 0.59303 0.59897 0.60176 0.60501 0.60887 Beta virt. eigenvalues -- 0.61154 0.62039 0.63010 0.63404 0.64094 Beta virt. eigenvalues -- 0.65192 0.66020 0.66247 0.66303 0.67435 Beta virt. eigenvalues -- 0.68113 0.68653 0.69018 0.70024 0.70977 Beta virt. eigenvalues -- 0.71948 0.72168 0.72611 0.73229 0.74155 Beta virt. eigenvalues -- 0.74628 0.75385 0.75528 0.76462 0.77050 Beta virt. eigenvalues -- 0.78010 0.78320 0.78956 0.79496 0.80423 Beta virt. eigenvalues -- 0.80981 0.81614 0.82298 0.82941 0.83312 Beta virt. eigenvalues -- 0.83777 0.84606 0.85067 0.85130 0.85762 Beta virt. eigenvalues -- 0.86402 0.87078 0.87773 0.87824 0.89010 Beta virt. eigenvalues -- 0.89193 0.89558 0.90125 0.91211 0.91468 Beta virt. eigenvalues -- 0.91958 0.92560 0.93000 0.93542 0.94200 Beta virt. eigenvalues -- 0.94834 0.95123 0.95558 0.96236 0.97368 Beta virt. eigenvalues -- 0.98418 0.98757 0.98886 0.99950 1.00207 Beta virt. eigenvalues -- 1.00604 1.01620 1.02114 1.02510 1.03514 Beta virt. eigenvalues -- 1.04128 1.04411 1.05418 1.06048 1.06214 Beta virt. eigenvalues -- 1.06421 1.07079 1.07434 1.08670 1.09501 Beta virt. eigenvalues -- 1.09739 1.10877 1.11048 1.11446 1.12516 Beta virt. eigenvalues -- 1.13223 1.13827 1.14729 1.15350 1.16009 Beta virt. eigenvalues -- 1.16217 1.16642 1.17124 1.17788 1.19221 Beta virt. eigenvalues -- 1.19381 1.20674 1.21504 1.21658 1.22248 Beta virt. eigenvalues -- 1.23156 1.24067 1.25010 1.25754 1.26851 Beta virt. eigenvalues -- 1.27365 1.27974 1.28311 1.29418 1.30064 Beta virt. eigenvalues -- 1.30767 1.32143 1.33214 1.33812 1.34184 Beta virt. eigenvalues -- 1.34996 1.35884 1.36497 1.37095 1.37262 Beta virt. eigenvalues -- 1.38442 1.38933 1.39865 1.41745 1.42264 Beta virt. eigenvalues -- 1.42683 1.43073 1.43762 1.44224 1.45361 Beta virt. eigenvalues -- 1.45755 1.46921 1.47247 1.48047 1.48854 Beta virt. eigenvalues -- 1.49067 1.50596 1.50818 1.52391 1.52823 Beta virt. eigenvalues -- 1.53414 1.54201 1.55163 1.55689 1.56116 Beta virt. eigenvalues -- 1.56247 1.57181 1.58090 1.58590 1.59146 Beta virt. eigenvalues -- 1.60214 1.60725 1.61038 1.61358 1.61845 Beta virt. eigenvalues -- 1.62616 1.62858 1.63771 1.63819 1.65229 Beta virt. eigenvalues -- 1.65622 1.66362 1.67149 1.68139 1.68665 Beta virt. eigenvalues -- 1.69309 1.69752 1.69954 1.71700 1.72153 Beta virt. eigenvalues -- 1.72484 1.74341 1.75089 1.75974 1.76814 Beta virt. eigenvalues -- 1.77284 1.77534 1.78496 1.78975 1.80026 Beta virt. eigenvalues -- 1.80443 1.81881 1.82317 1.83380 1.83863 Beta virt. eigenvalues -- 1.84608 1.85379 1.86446 1.86733 1.87049 Beta virt. eigenvalues -- 1.88210 1.89475 1.90926 1.91568 1.92443 Beta virt. eigenvalues -- 1.93058 1.94316 1.94797 1.95307 1.95424 Beta virt. eigenvalues -- 1.96857 1.98004 1.98886 1.99208 1.99686 Beta virt. eigenvalues -- 2.02192 2.02981 2.03557 2.04123 2.05463 Beta virt. eigenvalues -- 2.05543 2.06123 2.07235 2.08871 2.09824 Beta virt. eigenvalues -- 2.10961 2.11613 2.11908 2.13689 2.13953 Beta virt. eigenvalues -- 2.15310 2.16131 2.16919 2.17730 2.18212 Beta virt. eigenvalues -- 2.18533 2.18970 2.19637 2.20758 2.22293 Beta virt. eigenvalues -- 2.23059 2.24215 2.26173 2.26798 2.27373 Beta virt. eigenvalues -- 2.29084 2.29961 2.31729 2.32510 2.33458 Beta virt. eigenvalues -- 2.33877 2.34628 2.35575 2.37067 2.37731 Beta virt. eigenvalues -- 2.38040 2.38884 2.41651 2.42680 2.43465 Beta virt. eigenvalues -- 2.44675 2.46590 2.48870 2.51288 2.51733 Beta virt. eigenvalues -- 2.52056 2.55055 2.56130 2.56782 2.57428 Beta virt. eigenvalues -- 2.60486 2.61765 2.62983 2.64290 2.66520 Beta virt. eigenvalues -- 2.68231 2.71198 2.71566 2.73304 2.75304 Beta virt. eigenvalues -- 2.77064 2.78548 2.81546 2.83403 2.84117 Beta virt. eigenvalues -- 2.85491 2.89066 2.92915 2.95840 2.96493 Beta virt. eigenvalues -- 2.97539 2.99279 3.02860 3.04263 3.05337 Beta virt. eigenvalues -- 3.06470 3.08204 3.10104 3.10984 3.19011 Beta virt. eigenvalues -- 3.21102 3.23569 3.25937 3.26384 3.27047 Beta virt. eigenvalues -- 3.28425 3.29197 3.30376 3.32300 3.34101 Beta virt. eigenvalues -- 3.34313 3.37975 3.38700 3.39893 3.41093 Beta virt. eigenvalues -- 3.41468 3.44471 3.44883 3.46179 3.47308 Beta virt. eigenvalues -- 3.47603 3.49458 3.50042 3.50579 3.51677 Beta virt. eigenvalues -- 3.53027 3.54799 3.55400 3.56220 3.57232 Beta virt. eigenvalues -- 3.58232 3.61447 3.61783 3.62456 3.63235 Beta virt. eigenvalues -- 3.63753 3.65848 3.66816 3.67054 3.68696 Beta virt. eigenvalues -- 3.69547 3.71520 3.71856 3.72326 3.72744 Beta virt. eigenvalues -- 3.74252 3.74762 3.76403 3.78020 3.79081 Beta virt. eigenvalues -- 3.80297 3.80724 3.81643 3.82684 3.83884 Beta virt. eigenvalues -- 3.85455 3.85821 3.87250 3.88291 3.88550 Beta virt. eigenvalues -- 3.89685 3.91555 3.93650 3.93885 3.94713 Beta virt. eigenvalues -- 3.95639 3.96775 3.98975 3.99339 4.01836 Beta virt. eigenvalues -- 4.02639 4.03377 4.05063 4.05766 4.06639 Beta virt. eigenvalues -- 4.07749 4.07858 4.10097 4.10319 4.12493 Beta virt. eigenvalues -- 4.13746 4.14610 4.15352 4.18556 4.19004 Beta virt. eigenvalues -- 4.19758 4.20678 4.22198 4.24081 4.25147 Beta virt. eigenvalues -- 4.26274 4.27042 4.27746 4.28799 4.31015 Beta virt. eigenvalues -- 4.32687 4.35236 4.36514 4.37640 4.39516 Beta virt. eigenvalues -- 4.40711 4.42683 4.42946 4.45001 4.45469 Beta virt. eigenvalues -- 4.48169 4.49389 4.51214 4.52816 4.54074 Beta virt. eigenvalues -- 4.54795 4.56919 4.58482 4.59803 4.60176 Beta virt. eigenvalues -- 4.60890 4.62297 4.62976 4.64591 4.65366 Beta virt. eigenvalues -- 4.66563 4.67049 4.68590 4.69512 4.70831 Beta virt. eigenvalues -- 4.72214 4.73070 4.73797 4.76955 4.78042 Beta virt. eigenvalues -- 4.80595 4.81757 4.82555 4.83743 4.85985 Beta virt. eigenvalues -- 4.87337 4.89014 4.89948 4.90593 4.92957 Beta virt. eigenvalues -- 4.94237 4.97201 4.99104 5.00684 5.01844 Beta virt. eigenvalues -- 5.03808 5.04994 5.05245 5.07570 5.09538 Beta virt. eigenvalues -- 5.11124 5.13319 5.14040 5.14334 5.16581 Beta virt. eigenvalues -- 5.17027 5.18087 5.19956 5.20052 5.20952 Beta virt. eigenvalues -- 5.22084 5.25295 5.27001 5.27864 5.28633 Beta virt. eigenvalues -- 5.30259 5.32015 5.33012 5.35095 5.37628 Beta virt. eigenvalues -- 5.37954 5.39804 5.40756 5.42494 5.44255 Beta virt. eigenvalues -- 5.46496 5.47160 5.47977 5.49322 5.51361 Beta virt. eigenvalues -- 5.53491 5.53537 5.59851 5.61248 5.62987 Beta virt. eigenvalues -- 5.65519 5.67470 5.69435 5.72019 5.75365 Beta virt. eigenvalues -- 5.78435 5.82555 5.84045 5.84999 5.89303 Beta virt. eigenvalues -- 5.90302 5.92979 5.95194 5.96019 5.97948 Beta virt. eigenvalues -- 5.98750 6.00288 6.02164 6.04565 6.08468 Beta virt. eigenvalues -- 6.11544 6.14474 6.15890 6.21053 6.22638 Beta virt. eigenvalues -- 6.24107 6.24299 6.35657 6.39439 6.43306 Beta virt. eigenvalues -- 6.47219 6.51934 6.53217 6.57628 6.60312 Beta virt. eigenvalues -- 6.62991 6.63646 6.65868 6.66168 6.68050 Beta virt. eigenvalues -- 6.68455 6.71418 6.72086 6.78500 6.78969 Beta virt. eigenvalues -- 6.79783 6.82106 6.88753 6.98310 6.99714 Beta virt. eigenvalues -- 7.06020 7.06715 7.17550 7.19073 7.20398 Beta virt. eigenvalues -- 7.25606 7.26376 7.29469 7.34966 7.36696 Beta virt. eigenvalues -- 7.46459 7.56157 7.66683 7.77424 7.95989 Beta virt. eigenvalues -- 7.96875 8.28725 8.32212 13.18495 14.64659 Beta virt. eigenvalues -- 16.60920 17.40549 17.66670 17.77694 17.93383 Beta virt. eigenvalues -- 18.44111 19.55266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.420776 0.450863 -0.029416 0.003242 -0.060184 -0.045231 2 C 0.450863 6.514146 0.309067 0.508216 -0.224529 -0.050225 3 H -0.029416 0.309067 0.384255 -0.006297 0.046105 0.011658 4 H 0.003242 0.508216 -0.006297 0.398422 -0.130363 0.012726 5 C -0.060184 -0.224529 0.046105 -0.130363 5.967040 -0.412966 6 C -0.045231 -0.050225 0.011658 0.012726 -0.412966 6.213421 7 H -0.025319 -0.047280 0.003324 0.000814 -0.150938 0.427728 8 H 0.005813 0.026043 0.002301 0.002398 -0.107438 0.389199 9 C -0.007696 -0.033613 0.003785 0.001106 0.153294 0.007856 10 H 0.001491 -0.004696 -0.008998 0.000706 -0.038251 -0.069087 11 H 0.001529 0.004424 -0.016084 0.002023 0.028497 -0.034340 12 C 0.001005 -0.018600 -0.002951 -0.001454 -0.051501 -0.001689 13 H 0.000168 -0.002308 0.000233 -0.000377 0.010568 -0.054154 14 H 0.000295 0.001104 -0.000581 0.000024 0.000878 0.049020 15 C -0.001305 0.007505 -0.029692 -0.019296 -0.177380 -0.076126 16 H -0.001807 -0.030035 -0.002363 -0.000075 -0.007378 0.003633 17 H 0.000257 0.007256 -0.001051 -0.003653 -0.065467 -0.056583 18 H -0.003093 -0.026740 -0.000308 -0.006084 -0.073438 0.013195 19 O 0.020270 0.040380 -0.000430 0.009293 -0.646285 0.096918 20 H 0.011412 -0.000789 -0.005551 -0.004221 0.030529 -0.029947 21 O 0.000086 0.000158 0.000240 -0.000055 0.018937 -0.020753 22 O 0.000116 -0.000076 0.000095 -0.000040 -0.002409 -0.008076 7 8 9 10 11 12 1 H -0.025319 0.005813 -0.007696 0.001491 0.001529 0.001005 2 C -0.047280 0.026043 -0.033613 -0.004696 0.004424 -0.018600 3 H 0.003324 0.002301 0.003785 -0.008998 -0.016084 -0.002951 4 H 0.000814 0.002398 0.001106 0.000706 0.002023 -0.001454 5 C -0.150938 -0.107438 0.153294 -0.038251 0.028497 -0.051501 6 C 0.427728 0.389199 0.007856 -0.069087 -0.034340 -0.001689 7 H 0.520722 0.024559 -0.001384 -0.023810 -0.015732 -0.007538 8 H 0.024559 0.491641 -0.031736 -0.018978 -0.001845 -0.014806 9 C -0.001384 -0.031736 5.902074 0.386492 0.466498 -0.332893 10 H -0.023810 -0.018978 0.386492 0.641142 0.022039 -0.075944 11 H -0.015732 -0.001845 0.466498 0.022039 0.451666 -0.097144 12 C -0.007538 -0.014806 -0.332893 -0.075944 -0.097144 6.347758 13 H -0.046592 -0.019312 0.025066 0.074667 0.012243 0.303969 14 H 0.020101 0.008785 -0.123307 -0.123240 -0.022206 0.392601 15 C 0.025867 -0.043598 -0.037030 -0.008211 -0.003684 -0.003881 16 H 0.006670 0.006305 -0.008591 -0.010426 -0.002468 0.007196 17 H 0.002639 -0.019198 -0.008271 -0.001562 0.000659 -0.003551 18 H 0.001460 -0.003961 0.001278 0.002227 -0.000451 0.000194 19 O 0.034949 -0.001349 0.011055 0.001725 -0.000239 -0.002067 20 H -0.010958 -0.005507 -0.001247 0.001213 0.000379 0.001725 21 O -0.024235 -0.039879 -0.034209 -0.001393 0.005507 0.052805 22 O 0.000521 0.006727 -0.012501 -0.004586 -0.004686 -0.125245 13 14 15 16 17 18 1 H 0.000168 0.000295 -0.001305 -0.001807 0.000257 -0.003093 2 C -0.002308 0.001104 0.007505 -0.030035 0.007256 -0.026740 3 H 0.000233 -0.000581 -0.029692 -0.002363 -0.001051 -0.000308 4 H -0.000377 0.000024 -0.019296 -0.000075 -0.003653 -0.006084 5 C 0.010568 0.000878 -0.177380 -0.007378 -0.065467 -0.073438 6 C -0.054154 0.049020 -0.076126 0.003633 -0.056583 0.013195 7 H -0.046592 0.020101 0.025867 0.006670 0.002639 0.001460 8 H -0.019312 0.008785 -0.043598 0.006305 -0.019198 -0.003961 9 C 0.025066 -0.123307 -0.037030 -0.008591 -0.008271 0.001278 10 H 0.074667 -0.123240 -0.008211 -0.010426 -0.001562 0.002227 11 H 0.012243 -0.022206 -0.003684 -0.002468 0.000659 -0.000451 12 C 0.303969 0.392601 -0.003881 0.007196 -0.003551 0.000194 13 H 0.659462 -0.247807 -0.000988 -0.001617 0.000707 0.000097 14 H -0.247807 0.709828 0.003511 0.002508 -0.000619 0.000095 15 C -0.000988 0.003511 6.468741 0.337241 0.481336 0.452824 16 H -0.001617 0.002508 0.337241 0.373952 -0.018267 -0.006039 17 H 0.000707 -0.000619 0.481336 -0.018267 0.429790 0.001804 18 H 0.000097 0.000095 0.452824 -0.006039 0.001804 0.372490 19 O -0.000968 0.000225 0.042024 0.006095 0.020860 0.000712 20 H 0.000290 -0.000070 0.001926 -0.007133 0.009401 0.005670 21 O 0.017287 0.016645 -0.006676 -0.000892 -0.002106 -0.000103 22 O 0.041044 0.039614 0.000190 0.000275 0.000415 -0.000012 19 20 21 22 1 H 0.020270 0.011412 0.000086 0.000116 2 C 0.040380 -0.000789 0.000158 -0.000076 3 H -0.000430 -0.005551 0.000240 0.000095 4 H 0.009293 -0.004221 -0.000055 -0.000040 5 C -0.646285 0.030529 0.018937 -0.002409 6 C 0.096918 -0.029947 -0.020753 -0.008076 7 H 0.034949 -0.010958 -0.024235 0.000521 8 H -0.001349 -0.005507 -0.039879 0.006727 9 C 0.011055 -0.001247 -0.034209 -0.012501 10 H 0.001725 0.001213 -0.001393 -0.004586 11 H -0.000239 0.000379 0.005507 -0.004686 12 C -0.002067 0.001725 0.052805 -0.125245 13 H -0.000968 0.000290 0.017287 0.041044 14 H 0.000225 -0.000070 0.016645 0.039614 15 C 0.042024 0.001926 -0.006676 0.000190 16 H 0.006095 -0.007133 -0.000892 0.000275 17 H 0.020860 0.009401 -0.002106 0.000415 18 H 0.000712 0.005670 -0.000103 -0.000012 19 O 9.083016 0.160490 -0.000826 -0.000071 20 H 0.160490 0.710521 0.000139 -0.000051 21 O -0.000826 0.000139 8.428852 -0.296775 22 O -0.000071 -0.000051 -0.296775 8.766713 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003228 0.002622 -0.001022 0.000703 -0.001831 0.001209 2 C 0.002622 0.006436 -0.000061 0.000699 0.000159 -0.002806 3 H -0.001022 -0.000061 0.001945 -0.000590 -0.000439 -0.001994 4 H 0.000703 0.000699 -0.000590 -0.000199 -0.000542 -0.000057 5 C -0.001831 0.000159 -0.000439 -0.000542 0.008095 -0.004782 6 C 0.001209 -0.002806 -0.001994 -0.000057 -0.004782 -0.008707 7 H 0.000527 0.001975 -0.000131 0.000133 0.003776 -0.003731 8 H -0.000393 -0.001637 -0.000061 -0.000076 -0.003288 -0.002203 9 C -0.003471 -0.003238 0.002793 -0.000320 0.004633 0.006008 10 H -0.000451 -0.002025 -0.000276 0.000083 -0.003026 0.014451 11 H -0.001614 -0.003757 -0.000200 -0.000168 -0.000472 -0.000449 12 C -0.000191 -0.000040 0.000177 0.000039 -0.002080 -0.004805 13 H 0.000083 0.000041 -0.000164 0.000073 -0.000100 0.007163 14 H -0.000020 0.000173 0.000156 -0.000029 -0.000322 -0.008424 15 C 0.000995 0.002661 -0.000467 0.000295 -0.000641 -0.001344 16 H -0.000064 -0.000790 -0.000230 -0.000025 0.001255 0.000041 17 H -0.000075 -0.000227 -0.000036 0.000007 0.001201 0.000078 18 H 0.000119 0.000705 0.000310 0.000110 -0.001412 0.000439 19 O -0.000104 -0.000137 0.000301 0.000071 0.000361 0.000646 20 H -0.000382 -0.001118 -0.000001 -0.000195 -0.000143 0.000568 21 O 0.000098 0.000404 0.000055 0.000021 0.000996 0.009892 22 O -0.000006 -0.000044 -0.000010 0.000001 -0.000229 -0.001917 7 8 9 10 11 12 1 H 0.000527 -0.000393 -0.003471 -0.000451 -0.001614 -0.000191 2 C 0.001975 -0.001637 -0.003238 -0.002025 -0.003757 -0.000040 3 H -0.000131 -0.000061 0.002793 -0.000276 -0.000200 0.000177 4 H 0.000133 -0.000076 -0.000320 0.000083 -0.000168 0.000039 5 C 0.003776 -0.003288 0.004633 -0.003026 -0.000472 -0.002080 6 C -0.003731 -0.002203 0.006008 0.014451 -0.000449 -0.004805 7 H -0.006279 -0.003237 0.006849 0.000884 0.001666 -0.000514 8 H -0.003237 0.013003 -0.001365 0.002383 0.003869 0.000858 9 C 0.006849 -0.001365 0.036490 -0.011442 -0.006093 -0.020456 10 H 0.000884 0.002383 -0.011442 0.006919 0.003228 -0.011999 11 H 0.001666 0.003869 -0.006093 0.003228 0.025227 -0.017454 12 C -0.000514 0.000858 -0.020456 -0.011999 -0.017454 0.009794 13 H 0.001027 0.002600 -0.002342 0.000136 0.003900 -0.010764 14 H -0.002001 -0.002014 -0.010160 0.000846 -0.008565 0.036281 15 C -0.001446 -0.003899 0.000298 0.000858 -0.001494 0.000920 16 H -0.000448 0.000187 0.000530 0.001359 0.000682 -0.000115 17 H -0.000193 0.000021 0.000033 0.000016 0.000144 -0.000131 18 H 0.000126 0.000003 -0.000935 -0.000502 -0.000310 0.000082 19 O 0.000201 0.000217 -0.000719 -0.000394 -0.000208 -0.000032 20 H -0.000044 0.000276 0.000876 0.000109 0.000084 0.000076 21 O 0.000544 -0.006598 0.013974 -0.001418 0.001187 0.000518 22 O 0.000895 0.002059 -0.002792 -0.000328 -0.000515 -0.002451 13 14 15 16 17 18 1 H 0.000083 -0.000020 0.000995 -0.000064 -0.000075 0.000119 2 C 0.000041 0.000173 0.002661 -0.000790 -0.000227 0.000705 3 H -0.000164 0.000156 -0.000467 -0.000230 -0.000036 0.000310 4 H 0.000073 -0.000029 0.000295 -0.000025 0.000007 0.000110 5 C -0.000100 -0.000322 -0.000641 0.001255 0.001201 -0.001412 6 C 0.007163 -0.008424 -0.001344 0.000041 0.000078 0.000439 7 H 0.001027 -0.002001 -0.001446 -0.000448 -0.000193 0.000126 8 H 0.002600 -0.002014 -0.003899 0.000187 0.000021 0.000003 9 C -0.002342 -0.010160 0.000298 0.000530 0.000033 -0.000935 10 H 0.000136 0.000846 0.000858 0.001359 0.000016 -0.000502 11 H 0.003900 -0.008565 -0.001494 0.000682 0.000144 -0.000310 12 C -0.010764 0.036281 0.000920 -0.000115 -0.000131 0.000082 13 H 0.015495 -0.003359 0.000695 0.000237 -0.000049 0.000002 14 H -0.003359 0.019474 -0.000431 -0.000323 0.000018 0.000008 15 C 0.000695 -0.000431 0.003802 -0.002604 -0.000079 0.000990 16 H 0.000237 -0.000323 -0.002604 0.000610 -0.000483 -0.000002 17 H -0.000049 0.000018 -0.000079 -0.000483 -0.000341 0.000102 18 H 0.000002 0.000008 0.000990 -0.000002 0.000102 0.000383 19 O -0.000069 0.000044 0.000267 -0.000019 -0.000088 0.000033 20 H -0.000044 0.000025 -0.000729 0.000186 0.000085 -0.000287 21 O -0.010803 -0.020951 0.000872 -0.000062 0.000142 0.000012 22 O 0.004780 0.010324 -0.000006 0.000055 -0.000034 0.000000 19 20 21 22 1 H -0.000104 -0.000382 0.000098 -0.000006 2 C -0.000137 -0.001118 0.000404 -0.000044 3 H 0.000301 -0.000001 0.000055 -0.000010 4 H 0.000071 -0.000195 0.000021 0.000001 5 C 0.000361 -0.000143 0.000996 -0.000229 6 C 0.000646 0.000568 0.009892 -0.001917 7 H 0.000201 -0.000044 0.000544 0.000895 8 H 0.000217 0.000276 -0.006598 0.002059 9 C -0.000719 0.000876 0.013974 -0.002792 10 H -0.000394 0.000109 -0.001418 -0.000328 11 H -0.000208 0.000084 0.001187 -0.000515 12 C -0.000032 0.000076 0.000518 -0.002451 13 H -0.000069 -0.000044 -0.010803 0.004780 14 H 0.000044 0.000025 -0.020951 0.010324 15 C 0.000267 -0.000729 0.000872 -0.000006 16 H -0.000019 0.000186 -0.000062 0.000055 17 H -0.000088 0.000085 0.000142 -0.000034 18 H 0.000033 -0.000287 0.000012 0.000000 19 O -0.000292 -0.000097 0.000001 0.000003 20 H -0.000097 0.000797 -0.000040 -0.000001 21 O 0.000001 -0.000040 0.453917 -0.158321 22 O 0.000003 -0.000001 -0.158321 0.858514 Mulliken charges and spin densities: 1 2 1 H 0.256729 -0.000040 2 C -1.430273 -0.000008 3 H 0.342659 0.000053 4 H 0.232946 0.000034 5 C 1.892680 0.001166 6 C -0.366174 -0.000723 7 H 0.284430 0.000580 8 H 0.343835 0.000703 9 C -0.326025 0.009150 10 H 0.257482 -0.000589 11 H 0.203416 -0.001311 12 C -0.367989 -0.022285 13 H 0.228323 0.008537 14 H 0.272597 0.010751 15 C -1.413300 -0.000486 16 H 0.353214 -0.000024 17 H 0.225201 0.000110 18 H 0.268183 -0.000024 19 O -0.875779 -0.000013 20 H 0.131781 0.000001 21 O -0.112753 0.284439 22 O -0.401183 0.709977 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.597939 0.000040 5 C 1.892680 0.001166 6 C 0.262091 0.000560 9 C 0.134873 0.007251 12 C 0.132932 -0.002996 15 C -0.566702 -0.000425 19 O -0.743998 -0.000012 21 O -0.112753 0.284439 22 O -0.401183 0.709977 Electronic spatial extent (au): = 1808.5046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9617 Y= 2.6026 Z= 1.1887 Tot= 4.1180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8428 YY= -56.4715 ZZ= -57.2724 XY= 5.2209 XZ= -1.9330 YZ= -1.3303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3139 YY= 2.0574 ZZ= 1.2565 XY= 5.2209 XZ= -1.9330 YZ= -1.3303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.3381 YYY= -3.7793 ZZZ= -1.4623 XYY= 5.7261 XXY= 7.4049 XXZ= 3.1509 XZZ= 11.4481 YZZ= 1.3824 YYZ= 0.6895 XYZ= 3.3267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1777.8223 YYYY= -313.3765 ZZZZ= -243.3638 XXXY= 86.5100 XXXZ= 30.5190 YYYX= 4.9345 YYYZ= 2.0930 ZZZX= 2.7488 ZZZY= 0.4758 XXYY= -338.8856 XXZZ= -330.3260 YYZZ= -93.6730 XXYZ= 5.1697 YYXZ= 1.9577 ZZXY= -4.2873 N-N= 4.824260186792D+02 E-N=-2.044889149887D+03 KE= 4.593156547630D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00225 -0.00080 -0.00075 2 C(13) 0.00003 0.02905 0.01036 0.00969 3 H(1) 0.00000 -0.01991 -0.00710 -0.00664 4 H(1) 0.00000 0.01729 0.00617 0.00577 5 C(13) 0.00000 -0.00222 -0.00079 -0.00074 6 C(13) -0.00008 -0.08449 -0.03015 -0.02818 7 H(1) 0.00005 0.22827 0.08145 0.07614 8 H(1) 0.00021 0.91960 0.32814 0.30674 9 C(13) -0.00096 -1.07398 -0.38322 -0.35824 10 H(1) -0.00012 -0.52546 -0.18750 -0.17527 11 H(1) -0.00039 -1.72256 -0.61465 -0.57458 12 C(13) -0.01084 -12.18111 -4.34652 -4.06318 13 H(1) 0.00468 20.91735 7.46383 6.97728 14 H(1) 0.00548 24.47684 8.73394 8.16459 15 C(13) 0.00001 0.01045 0.00373 0.00348 16 H(1) 0.00000 -0.00156 -0.00056 -0.00052 17 H(1) 0.00000 -0.00544 -0.00194 -0.00181 18 H(1) 0.00000 -0.00827 -0.00295 -0.00276 19 O(17) -0.00004 0.02271 0.00810 0.00758 20 H(1) 0.00000 -0.00842 -0.00300 -0.00281 21 O(17) 0.03913 -23.71792 -8.46314 -7.91145 22 O(17) 0.03951 -23.95165 -8.54654 -7.98941 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000943 -0.000374 -0.000569 2 Atom 0.001151 -0.000441 -0.000709 3 Atom 0.000987 -0.000311 -0.000676 4 Atom 0.000776 -0.000350 -0.000427 5 Atom 0.002386 -0.001206 -0.001180 6 Atom 0.005545 -0.002227 -0.003318 7 Atom 0.003279 -0.002159 -0.001121 8 Atom 0.008271 -0.003945 -0.004326 9 Atom 0.004473 -0.000859 -0.003614 10 Atom 0.004781 -0.002565 -0.002217 11 Atom 0.001824 0.000421 -0.002246 12 Atom 0.001151 0.010561 -0.011712 13 Atom -0.001320 0.004314 -0.002994 14 Atom -0.005892 0.015162 -0.009270 15 Atom 0.001690 -0.000964 -0.000726 16 Atom 0.001521 -0.001018 -0.000504 17 Atom 0.001768 -0.000929 -0.000840 18 Atom 0.000972 -0.000538 -0.000434 19 Atom 0.001447 -0.000761 -0.000686 20 Atom 0.000965 -0.000488 -0.000477 21 Atom -0.566535 -0.431471 0.998005 22 Atom -1.023981 -0.832334 1.856315 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000638 0.000310 -0.000136 2 Atom -0.000672 0.000019 -0.000019 3 Atom -0.000814 -0.000191 0.000095 4 Atom -0.000299 -0.000015 0.000003 5 Atom -0.000322 0.000019 0.000007 6 Atom -0.002289 0.001510 -0.000931 7 Atom -0.001299 0.002421 -0.000661 8 Atom 0.002258 0.001909 0.000501 9 Atom -0.006112 -0.000725 0.000511 10 Atom -0.004136 -0.004385 0.002204 11 Atom -0.003530 -0.000224 0.000314 12 Atom -0.013571 0.000517 -0.004787 13 Atom -0.009695 0.006282 -0.010326 14 Atom -0.007425 -0.001888 0.002999 15 Atom 0.000112 -0.000709 -0.000017 16 Atom -0.000231 -0.001131 0.000117 17 Atom 0.000771 -0.000878 -0.000232 18 Atom 0.000083 -0.000389 -0.000019 19 Atom 0.000188 0.000387 0.000019 20 Atom 0.000138 0.000174 0.000018 21 Atom 0.287815 0.724056 0.794080 22 Atom 0.582162 1.307445 1.480293 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.342 -0.122 -0.114 0.1583 0.7207 0.6749 1 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.3806 -0.5861 0.7152 Bcc 0.0013 0.674 0.241 0.225 0.9111 -0.3701 0.1815 Baa -0.0007 -0.096 -0.034 -0.032 0.1166 0.3505 0.9293 2 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 0.3232 0.8713 -0.3692 Bcc 0.0014 0.187 0.067 0.063 0.9391 -0.3434 0.0116 Baa -0.0007 -0.376 -0.134 -0.125 0.3635 0.8463 -0.3895 3 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 0.2545 0.3120 0.9154 Bcc 0.0014 0.747 0.267 0.249 0.8962 -0.4319 -0.1020 Baa -0.0004 -0.228 -0.081 -0.076 0.0543 0.1704 0.9839 4 H(1) Bbb -0.0004 -0.226 -0.081 -0.075 0.2358 0.9553 -0.1785 Bcc 0.0009 0.454 0.162 0.151 0.9703 -0.2417 -0.0117 Baa -0.0012 -0.166 -0.059 -0.055 0.0883 0.9832 -0.1598 5 C(13) Bbb -0.0012 -0.158 -0.056 -0.053 0.0092 0.1596 0.9871 Bcc 0.0024 0.324 0.116 0.108 0.9960 -0.0887 0.0050 Baa -0.0039 -0.517 -0.185 -0.173 -0.0289 0.4650 0.8848 6 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 0.3171 0.8437 -0.4331 Bcc 0.0065 0.868 0.310 0.289 0.9480 -0.2680 0.1718 Baa -0.0025 -1.328 -0.474 -0.443 0.0827 0.9468 0.3109 7 H(1) Bbb -0.0022 -1.159 -0.414 -0.387 -0.4417 -0.2449 0.8631 Bcc 0.0047 2.487 0.887 0.830 0.8933 -0.2087 0.3980 Baa -0.0047 -2.501 -0.892 -0.834 -0.0571 -0.4328 0.8997 8 H(1) Bbb -0.0043 -2.283 -0.815 -0.761 -0.2216 0.8841 0.4113 Bcc 0.0090 4.784 1.707 1.596 0.9735 0.1759 0.1464 Baa -0.0049 -0.652 -0.233 -0.218 0.5462 0.8373 -0.0253 9 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.0747 -0.0186 0.9970 Bcc 0.0085 1.146 0.409 0.382 0.8343 -0.5465 -0.0727 Baa -0.0046 -2.457 -0.877 -0.820 0.0521 0.7797 -0.6240 10 H(1) Bbb -0.0042 -2.249 -0.802 -0.750 0.5541 0.4973 0.6676 Bcc 0.0088 4.705 1.679 1.570 0.8308 -0.3805 -0.4061 Baa -0.0025 -1.343 -0.479 -0.448 0.5743 0.7297 -0.3711 11 H(1) Bbb -0.0022 -1.187 -0.424 -0.396 0.2742 0.2557 0.9271 Bcc 0.0047 2.530 0.903 0.844 0.7714 -0.6341 -0.0532 Baa -0.0134 -1.795 -0.640 -0.599 0.2876 0.3420 0.8946 12 C(13) Bbb -0.0074 -0.992 -0.354 -0.331 0.7722 0.4697 -0.4279 Bcc 0.0208 2.787 0.994 0.929 -0.5665 0.8139 -0.1290 Baa -0.0104 -5.531 -1.974 -1.845 0.1538 0.6344 0.7575 13 H(1) Bbb -0.0080 -4.276 -1.526 -1.426 0.8489 0.3075 -0.4299 Bcc 0.0184 9.807 3.499 3.271 -0.5057 0.7092 -0.4913 Baa -0.0101 -5.400 -1.927 -1.801 0.4413 0.0232 0.8971 14 H(1) Bbb -0.0078 -4.177 -1.490 -1.393 0.8443 0.3280 -0.4238 Bcc 0.0179 9.577 3.417 3.194 -0.3040 0.9444 0.1251 Baa -0.0010 -0.130 -0.047 -0.044 -0.1001 0.9697 -0.2228 15 C(13) Bbb -0.0009 -0.123 -0.044 -0.041 0.2451 0.2410 0.9391 Bcc 0.0019 0.253 0.090 0.084 0.9643 0.0394 -0.2618 Baa -0.0010 -0.557 -0.199 -0.186 -0.0666 0.9371 -0.3426 16 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 0.4101 0.3387 0.8468 Bcc 0.0020 1.093 0.390 0.365 0.9096 -0.0841 -0.4068 Baa -0.0011 -0.605 -0.216 -0.202 -0.2677 0.9627 -0.0398 17 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 0.2624 0.1126 0.9584 Bcc 0.0022 1.196 0.427 0.399 0.9271 0.2461 -0.2828 Baa -0.0005 -0.290 -0.103 -0.097 -0.1085 0.9701 -0.2169 18 H(1) Bbb -0.0005 -0.285 -0.102 -0.095 0.2306 0.2368 0.9438 Bcc 0.0011 0.574 0.205 0.192 0.9670 0.0524 -0.2494 Baa -0.0008 0.057 0.020 0.019 -0.1469 0.9000 0.4104 19 O(17) Bbb -0.0007 0.054 0.019 0.018 -0.1212 -0.4282 0.8955 Bcc 0.0015 -0.111 -0.040 -0.037 0.9817 0.0818 0.1720 Baa -0.0005 -0.268 -0.096 -0.089 -0.0415 0.9236 -0.3811 20 H(1) Bbb -0.0005 -0.265 -0.095 -0.088 -0.1442 0.3719 0.9170 Bcc 0.0010 0.533 0.190 0.178 0.9887 0.0930 0.1178 Baa -0.8554 61.896 22.086 20.646 0.8681 0.2323 -0.4387 21 O(17) Bbb -0.7725 55.897 19.945 18.645 -0.3669 0.8956 -0.2516 Bcc 1.6279 -117.793 -42.031 -39.291 0.3344 0.3794 0.8627 Baa -1.5309 110.775 39.527 36.950 0.9405 -0.1963 -0.2773 22 O(17) Bbb -1.4874 107.630 38.405 35.901 0.0633 0.9032 -0.4246 Bcc 3.0183 -218.404 -77.932 -72.852 0.3338 0.3818 0.8619 --------------------------------------------------------------------------------- 1\1\GINC-NODE359\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M025\\0,2\H,-2.2760312 879,1.6352222058,-1.1840040979\C,-2.4125520594,1.2312656236,-0.1808429 428\H,-2.0097648395,1.9404277978,0.5426453055\H,-3.4841329622,1.144059 6014,0.0098031795\C,-1.7445691968,-0.1371035276,-0.0633561959\C,-0.272 6122099,-0.0909319541,-0.4794215705\H,-0.2391284112,0.1890941902,-1.53 52386022\H,0.1215991055,-1.1060789019,-0.4126755722\C,0.6097926817,0.8 596052189,0.3217447078\H,0.558733397,0.6380426193,1.3895880162\H,0.272 3341883,1.8903839778,0.198180759\C,2.0586926767,0.8162610143,-0.107631 9621\H,2.1764085174,0.9159644983,-1.1869480214\H,2.6603008376,1.573625 4409,0.3939497948\C,-1.9170033764,-0.7019772192,1.3448374426\H,-1.4853 834551,-0.0446490812,2.0996626814\H,-1.4437904475,-1.6805248244,1.4201 847032\H,-2.9780513684,-0.8133597919,1.5787497353\O,-2.3315751672,-1.0 327462766,-1.0083045379\H,-3.258722813,-1.1423172559,-0.7921948522\O,2 .5993336238,-0.4736038529,0.2676412792\O,3.8273565665,-0.6165245027,-0 .1347022493\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0449121\S2=0.7 54545\S2-1=0.\S2A=0.750014\RMSD=4.937e-09\RMSF=2.152e-05\Dipole=-1.167 0093,1.0355728,0.4365603\Quadrupole=-2.4281155,1.4747615,0.9533541,3.8 635193,-1.5481534,-0.9688372\PG=C01 [X(C6H13O3)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 4 days 13 hours 55 minutes 35.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 19:24:47 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r025-avtz.chk" ---- M025 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.2760312879,1.6352222058,-1.1840040979 C,0,-2.4125520594,1.2312656236,-0.1808429428 H,0,-2.0097648395,1.9404277978,0.5426453055 H,0,-3.4841329622,1.1440596014,0.0098031795 C,0,-1.7445691968,-0.1371035276,-0.0633561959 C,0,-0.2726122099,-0.0909319541,-0.4794215705 H,0,-0.2391284112,0.1890941902,-1.5352386022 H,0,0.1215991055,-1.1060789019,-0.4126755722 C,0,0.6097926817,0.8596052189,0.3217447078 H,0,0.558733397,0.6380426193,1.3895880162 H,0,0.2723341883,1.8903839778,0.198180759 C,0,2.0586926767,0.8162610143,-0.1076319621 H,0,2.1764085174,0.9159644983,-1.1869480214 H,0,2.6603008376,1.5736254409,0.3939497948 C,0,-1.9170033764,-0.7019772192,1.3448374426 H,0,-1.4853834551,-0.0446490812,2.0996626814 H,0,-1.4437904475,-1.6805248244,1.4201847032 H,0,-2.9780513684,-0.8133597919,1.5787497353 O,0,-2.3315751672,-1.0327462766,-1.0083045379 H,0,-3.258722813,-1.1423172559,-0.7921948522 O,0,2.5993336238,-0.4736038529,0.2676412792 O,0,3.8273565665,-0.6165245027,-0.1347022493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5272 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5303 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.527 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4282 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.091 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5245 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5118 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4481 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.09 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0922 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9583 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3001 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8686 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2522 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3689 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.3774 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.7261 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1362 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8854 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.6702 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.3428 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7462 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 103.5547 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.3757 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.45 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.6276 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.6376 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6453 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.2828 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.8071 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.1253 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.5082 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.8055 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.731 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.469 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.9295 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.4584 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.2414 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.0444 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.4232 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.3192 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.0809 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.7655 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.301 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1768 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7677 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.3295 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3922 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6724 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.7383 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.9768 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.3074 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -60.1462 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.308 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.0226 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 178.5689 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.4473 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.2221 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.3243 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -62.971 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -177.4866 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 59.3608 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 172.2939 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 57.7784 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -65.3742 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 54.6756 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -59.8399 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 177.0074 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.2142 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.6494 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.0226 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 66.1949 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.9415 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.5683 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -179.741 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.1226 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.5042 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -62.7408 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 177.8529 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 58.5926 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 55.7773 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -62.5186 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 177.842 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 177.1293 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.8334 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -60.8061 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -66.2195 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 175.4847 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 55.8452 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 49.8941 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 173.7977 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -68.3646 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 173.4423 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -62.6541 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 55.1836 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -71.7912 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 52.1124 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 169.9501 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 176.5039 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 55.0077 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -62.3942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276031 1.635222 -1.184004 2 6 0 -2.412552 1.231266 -0.180843 3 1 0 -2.009765 1.940428 0.542645 4 1 0 -3.484133 1.144060 0.009803 5 6 0 -1.744569 -0.137104 -0.063356 6 6 0 -0.272612 -0.090932 -0.479422 7 1 0 -0.239128 0.189094 -1.535239 8 1 0 0.121599 -1.106079 -0.412676 9 6 0 0.609793 0.859605 0.321745 10 1 0 0.558733 0.638043 1.389588 11 1 0 0.272334 1.890384 0.198181 12 6 0 2.058693 0.816261 -0.107632 13 1 0 2.176409 0.915964 -1.186948 14 1 0 2.660301 1.573625 0.393950 15 6 0 -1.917003 -0.701977 1.344837 16 1 0 -1.485383 -0.044649 2.099663 17 1 0 -1.443790 -1.680525 1.420185 18 1 0 -2.978051 -0.813360 1.578750 19 8 0 -2.331575 -1.032746 -1.008305 20 1 0 -3.258723 -1.142317 -0.792195 21 8 0 2.599334 -0.473604 0.267641 22 8 0 3.827357 -0.616525 -0.134702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090023 0.000000 3 H 1.773518 1.090222 0.000000 4 H 1.768029 1.091896 1.758375 0.000000 5 C 2.163202 1.527232 2.180299 2.161669 0.000000 6 C 2.736738 2.533120 2.861598 3.475401 1.530327 7 H 2.522623 2.764829 3.243443 3.718759 2.130539 8 H 3.722675 3.455264 3.838822 4.271173 2.131554 9 C 3.346168 3.086307 2.842368 4.115635 2.585489 10 H 3.956467 3.412727 3.001783 4.301701 2.831449 11 H 2.910276 2.790468 2.308492 3.834518 2.871760 12 C 4.540827 4.491060 4.270709 5.553752 3.921182 13 H 4.510162 4.708526 4.643820 5.790162 4.212538 14 H 5.182770 5.116780 4.686808 6.171399 4.747484 15 C 3.462144 2.512110 2.763046 2.765152 1.527031 16 H 3.772209 2.772779 2.576783 3.126586 2.180453 17 H 4.297511 3.461259 3.768514 3.759049 2.161830 18 H 3.757818 2.756166 3.097489 2.559141 2.162247 19 O 2.674324 2.411846 3.368794 2.665224 1.428173 20 H 2.972192 2.593001 3.583994 2.433419 1.958142 21 O 5.506687 5.312882 5.210275 6.300149 4.369472 22 O 6.589593 6.507912 6.408494 7.521863 5.592968 6 7 8 9 10 6 C 0.000000 7 H 1.092834 0.000000 8 H 1.091046 1.751498 0.000000 9 C 1.524476 2.149102 2.154442 0.000000 10 H 2.171575 3.064759 2.545820 1.091781 0.000000 11 H 2.163729 2.482081 3.061806 1.091628 1.752094 12 C 2.529073 2.776937 2.746047 1.511805 2.126807 13 H 2.740828 2.546461 2.985029 2.175687 3.054939 14 H 3.483606 3.747717 3.778421 2.172469 2.506630 15 C 2.530873 3.450233 2.721773 3.141649 2.815480 16 H 2.850374 3.849714 3.165576 2.892824 2.269072 17 H 2.739885 3.698812 2.477864 3.446162 3.063787 18 H 3.475251 4.266560 3.695848 4.153492 3.827688 19 O 2.325094 2.479695 2.525513 3.741881 4.110390 20 H 3.181210 3.382709 3.401753 4.495995 4.743715 21 O 2.992092 3.427304 2.646134 2.395547 2.580421 22 O 4.147870 4.375708 3.748276 3.569316 3.818546 11 12 13 14 15 11 H 0.000000 12 C 2.106736 0.000000 13 H 2.548249 1.090285 0.000000 14 H 2.416826 1.089549 1.779300 0.000000 15 C 3.581670 4.496763 5.077765 5.199449 0.000000 16 H 3.232578 4.263073 5.013313 4.766022 1.090017 17 H 4.146054 4.564598 5.161854 5.337248 1.089570 18 H 4.447607 5.555928 6.099845 6.236382 1.092220 19 O 4.096418 4.848143 4.914398 5.803302 2.412168 20 H 4.758832 5.707851 5.825204 6.619526 2.561448 21 O 3.317859 1.448059 2.055625 2.052028 4.648635 22 O 4.362750 2.276352 2.486237 2.537370 5.932454 16 17 18 19 20 16 H 0.000000 17 H 1.771866 0.000000 18 H 1.757932 1.769484 0.000000 19 O 3.369249 2.665584 2.675614 0.000000 20 H 3.565452 2.911747 2.410056 0.958286 0.000000 21 O 4.497246 4.373999 5.739483 5.123918 5.990597 22 O 5.791773 5.597746 7.020558 6.234490 7.135914 21 22 21 O 0.000000 22 O 1.300133 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.278190 1.656274 -1.138392 2 6 0 -2.406342 1.230601 -0.143138 3 1 0 -1.999100 1.924735 0.592331 4 1 0 -3.476284 1.137463 0.053804 5 6 0 -1.735335 -0.138821 -0.060252 6 6 0 -0.266703 -0.081167 -0.486509 7 1 0 -0.241796 0.221558 -1.536282 8 1 0 0.129598 -1.096832 -0.444650 9 6 0 0.620364 0.853444 0.328132 10 1 0 0.577883 0.608880 1.391321 11 1 0 0.280352 1.886057 0.229371 12 6 0 2.065977 0.821849 -0.113182 13 1 0 2.175214 0.944945 -1.190974 14 1 0 2.670249 1.569291 0.399951 15 6 0 -1.896027 -0.734146 1.336741 16 1 0 -1.459630 -0.092458 2.102203 17 1 0 -1.420718 -1.713268 1.387381 18 1 0 -2.955065 -0.852368 1.576337 19 8 0 -2.328206 -1.014948 -1.019723 20 1 0 -3.253488 -1.130744 -0.798914 21 8 0 2.611511 -0.474851 0.230089 22 8 0 3.836618 -0.606963 -0.184646 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3634237 0.6698980 0.6457890 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4405661669 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.4260186792 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r025-avtz.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 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044912066 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13737339D+03 **** Warning!!: The largest beta MO coefficient is 0.13498996D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.11D+01 1.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.42D+00 3.42D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.04D-01 2.12D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.29D-02 1.37D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.69D-04 1.28D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.67D-06 1.30D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.83D-08 1.31D-05. 33 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.74D-10 1.31D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.58D-12 1.11D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 5.06D-14 1.74D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.76D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 503 with 69 vectors. Isotropic polarizability for W= 0.000000 90.25 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37333 -19.32017 -19.25336 -10.35228 -10.35215 Alpha occ. eigenvalues -- -10.30352 -10.28698 -10.28196 -10.28080 -1.30771 Alpha occ. eigenvalues -- -1.13231 -0.99192 -0.91405 -0.85947 -0.79976 Alpha occ. eigenvalues -- -0.78980 -0.72490 -0.66207 -0.62092 -0.61511 Alpha occ. eigenvalues -- -0.59298 -0.57394 -0.55986 -0.55022 -0.52337 Alpha occ. eigenvalues -- -0.51044 -0.50778 -0.47711 -0.47088 -0.44967 Alpha occ. eigenvalues -- -0.44554 -0.44101 -0.43021 -0.40477 -0.36725 Alpha occ. eigenvalues -- -0.36550 -0.36329 Alpha virt. eigenvalues -- 0.02481 0.03198 0.03710 0.04144 0.05036 Alpha virt. eigenvalues -- 0.05284 0.05652 0.06058 0.06193 0.07509 Alpha virt. eigenvalues -- 0.07950 0.08215 0.08578 0.09675 0.10727 Alpha virt. eigenvalues -- 0.11181 0.11272 0.11833 0.12179 0.12300 Alpha virt. eigenvalues -- 0.13270 0.13328 0.13642 0.13836 0.14132 Alpha virt. eigenvalues -- 0.14764 0.14864 0.15118 0.15812 0.16694 Alpha virt. eigenvalues -- 0.17040 0.17343 0.17754 0.18275 0.18886 Alpha virt. eigenvalues -- 0.19799 0.20107 0.20728 0.21257 0.21760 Alpha virt. eigenvalues -- 0.22336 0.22420 0.23158 0.23253 0.23617 Alpha virt. eigenvalues -- 0.24106 0.24434 0.25213 0.25924 0.26532 Alpha virt. eigenvalues -- 0.26828 0.27147 0.27638 0.28042 0.28154 Alpha virt. eigenvalues -- 0.28682 0.29834 0.30155 0.30436 0.30539 Alpha virt. eigenvalues -- 0.31301 0.31723 0.31971 0.32594 0.33217 Alpha virt. eigenvalues -- 0.33830 0.34020 0.34367 0.35087 0.35559 Alpha virt. eigenvalues -- 0.36165 0.36443 0.36730 0.37219 0.37826 Alpha virt. eigenvalues -- 0.38234 0.38720 0.38988 0.39424 0.39931 Alpha virt. eigenvalues -- 0.40234 0.40300 0.41138 0.41385 0.41516 Alpha virt. eigenvalues -- 0.42181 0.42395 0.43603 0.43829 0.43999 Alpha virt. eigenvalues -- 0.44316 0.44993 0.45218 0.45963 0.46113 Alpha virt. eigenvalues -- 0.46827 0.47623 0.47863 0.48303 0.48929 Alpha virt. eigenvalues -- 0.49256 0.49452 0.50452 0.50772 0.51108 Alpha virt. eigenvalues -- 0.51447 0.52049 0.52540 0.52652 0.53446 Alpha virt. eigenvalues -- 0.54077 0.54541 0.55171 0.55472 0.55888 Alpha virt. eigenvalues -- 0.56896 0.57169 0.58123 0.58955 0.59278 Alpha virt. eigenvalues -- 0.59831 0.60160 0.60399 0.60837 0.61140 Alpha virt. eigenvalues -- 0.62002 0.62969 0.63366 0.64034 0.65142 Alpha virt. eigenvalues -- 0.65873 0.66218 0.66281 0.67264 0.68073 Alpha virt. eigenvalues -- 0.68604 0.68964 0.69983 0.70962 0.71893 Alpha virt. eigenvalues -- 0.72145 0.72494 0.73159 0.74083 0.74468 Alpha virt. eigenvalues -- 0.75261 0.75432 0.76445 0.76935 0.77728 Alpha virt. eigenvalues -- 0.78276 0.78860 0.79399 0.80363 0.80812 Alpha virt. eigenvalues -- 0.81541 0.82195 0.82846 0.83223 0.83711 Alpha virt. eigenvalues -- 0.84529 0.85016 0.85047 0.85735 0.86315 Alpha virt. eigenvalues -- 0.86990 0.87695 0.87771 0.88953 0.89079 Alpha virt. eigenvalues -- 0.89516 0.90036 0.91134 0.91371 0.91936 Alpha virt. eigenvalues -- 0.92534 0.92904 0.93504 0.94162 0.94727 Alpha virt. eigenvalues -- 0.95062 0.95511 0.96211 0.97280 0.98371 Alpha virt. eigenvalues -- 0.98725 0.98781 0.99865 1.00154 1.00554 Alpha virt. eigenvalues -- 1.01454 1.02054 1.02452 1.03480 1.04079 Alpha virt. eigenvalues -- 1.04341 1.05347 1.05963 1.06090 1.06374 Alpha virt. eigenvalues -- 1.06962 1.07385 1.08595 1.09460 1.09686 Alpha virt. eigenvalues -- 1.10708 1.10880 1.11389 1.12436 1.13112 Alpha virt. eigenvalues -- 1.13764 1.14657 1.15304 1.15930 1.16175 Alpha virt. eigenvalues -- 1.16577 1.17068 1.17721 1.19188 1.19337 Alpha virt. eigenvalues -- 1.20568 1.21492 1.21635 1.22242 1.23081 Alpha virt. eigenvalues -- 1.24050 1.24972 1.25650 1.26837 1.27239 Alpha virt. eigenvalues -- 1.27928 1.28300 1.29337 1.30021 1.30720 Alpha virt. eigenvalues -- 1.32097 1.33069 1.33719 1.34117 1.34934 Alpha virt. eigenvalues -- 1.35759 1.36468 1.36840 1.37177 1.38355 Alpha virt. eigenvalues -- 1.38901 1.39822 1.41455 1.42192 1.42620 Alpha virt. eigenvalues -- 1.43051 1.43735 1.44160 1.45240 1.45634 Alpha virt. eigenvalues -- 1.46872 1.47158 1.48000 1.48802 1.49036 Alpha virt. eigenvalues -- 1.50568 1.50790 1.52325 1.52773 1.53396 Alpha virt. eigenvalues -- 1.54156 1.55139 1.55613 1.56035 1.56162 Alpha virt. eigenvalues -- 1.57149 1.57997 1.58564 1.59086 1.60186 Alpha virt. eigenvalues -- 1.60670 1.61000 1.61283 1.61732 1.62569 Alpha virt. eigenvalues -- 1.62840 1.63744 1.63789 1.65164 1.65571 Alpha virt. eigenvalues -- 1.66306 1.67113 1.68095 1.68593 1.69253 Alpha virt. eigenvalues -- 1.69732 1.69851 1.71593 1.72089 1.72422 Alpha virt. eigenvalues -- 1.74296 1.75052 1.75943 1.76769 1.77202 Alpha virt. eigenvalues -- 1.77509 1.78367 1.78923 1.79968 1.80396 Alpha virt. eigenvalues -- 1.81828 1.82272 1.83333 1.83768 1.84571 Alpha virt. eigenvalues -- 1.85333 1.86422 1.86619 1.86974 1.88099 Alpha virt. eigenvalues -- 1.89405 1.90837 1.91549 1.92380 1.93025 Alpha virt. eigenvalues -- 1.94243 1.94666 1.95164 1.95308 1.96699 Alpha virt. eigenvalues -- 1.97887 1.98726 1.99049 1.99550 2.02120 Alpha virt. eigenvalues -- 2.02828 2.03375 2.03894 2.04840 2.05420 Alpha virt. eigenvalues -- 2.06075 2.06979 2.08724 2.09615 2.10527 Alpha virt. eigenvalues -- 2.11034 2.11698 2.13076 2.13519 2.14950 Alpha virt. eigenvalues -- 2.15683 2.16398 2.17243 2.17867 2.18173 Alpha virt. eigenvalues -- 2.18806 2.19332 2.20512 2.21879 2.22861 Alpha virt. eigenvalues -- 2.24050 2.25756 2.26496 2.27205 2.28826 Alpha virt. eigenvalues -- 2.29833 2.31563 2.32394 2.33177 2.33784 Alpha virt. eigenvalues -- 2.34281 2.35121 2.36873 2.37511 2.37957 Alpha virt. eigenvalues -- 2.38570 2.41371 2.42503 2.43325 2.44555 Alpha virt. eigenvalues -- 2.46437 2.48638 2.51049 2.51547 2.51902 Alpha virt. eigenvalues -- 2.54930 2.55913 2.56699 2.57233 2.60388 Alpha virt. eigenvalues -- 2.61641 2.62894 2.63991 2.66322 2.67935 Alpha virt. eigenvalues -- 2.70864 2.71205 2.73153 2.74990 2.76912 Alpha virt. eigenvalues -- 2.78339 2.81331 2.82818 2.83626 2.85360 Alpha virt. eigenvalues -- 2.88975 2.92792 2.95686 2.96337 2.97294 Alpha virt. eigenvalues -- 2.99045 3.02698 3.03961 3.05314 3.06282 Alpha virt. eigenvalues -- 3.07947 3.10077 3.10924 3.18678 3.20202 Alpha virt. eigenvalues -- 3.22835 3.25796 3.26268 3.26928 3.28317 Alpha virt. eigenvalues -- 3.28940 3.30314 3.32032 3.33896 3.34192 Alpha virt. eigenvalues -- 3.37800 3.38553 3.39769 3.41071 3.41328 Alpha virt. eigenvalues -- 3.44396 3.44802 3.46046 3.47249 3.47521 Alpha virt. eigenvalues -- 3.49398 3.49924 3.50558 3.51600 3.52922 Alpha virt. eigenvalues -- 3.54722 3.55381 3.56164 3.57203 3.58191 Alpha virt. eigenvalues -- 3.61412 3.61730 3.62374 3.63202 3.63715 Alpha virt. eigenvalues -- 3.65808 3.66786 3.67008 3.68662 3.69483 Alpha virt. eigenvalues -- 3.71499 3.71809 3.72272 3.72735 3.74230 Alpha virt. eigenvalues -- 3.74732 3.76392 3.77928 3.79059 3.80272 Alpha virt. eigenvalues -- 3.80657 3.81618 3.82666 3.83839 3.85344 Alpha virt. eigenvalues -- 3.85792 3.87172 3.88254 3.88512 3.89606 Alpha virt. eigenvalues -- 3.91483 3.93606 3.93856 3.94673 3.95594 Alpha virt. eigenvalues -- 3.96725 3.98849 3.99284 4.01760 4.02592 Alpha virt. eigenvalues -- 4.03312 4.05007 4.05641 4.06608 4.07702 Alpha virt. eigenvalues -- 4.07705 4.10086 4.10135 4.12310 4.13675 Alpha virt. eigenvalues -- 4.14143 4.15248 4.18391 4.18900 4.19589 Alpha virt. eigenvalues -- 4.20537 4.21766 4.23985 4.24847 4.25659 Alpha virt. eigenvalues -- 4.26857 4.27603 4.28752 4.30780 4.32465 Alpha virt. eigenvalues -- 4.35184 4.35729 4.37479 4.39426 4.40217 Alpha virt. eigenvalues -- 4.42144 4.42709 4.44765 4.45371 4.47956 Alpha virt. eigenvalues -- 4.49309 4.50771 4.52312 4.53904 4.54680 Alpha virt. eigenvalues -- 4.55742 4.58267 4.59732 4.59931 4.60635 Alpha virt. eigenvalues -- 4.62081 4.62730 4.64468 4.65317 4.66411 Alpha virt. eigenvalues -- 4.66977 4.68240 4.69432 4.70700 4.72128 Alpha virt. eigenvalues -- 4.72914 4.73634 4.76909 4.77999 4.80468 Alpha virt. eigenvalues -- 4.81703 4.82500 4.83642 4.85928 4.87259 Alpha virt. eigenvalues -- 4.88964 4.89784 4.90485 4.92824 4.94181 Alpha virt. eigenvalues -- 4.97168 4.99008 5.00590 5.01726 5.03758 Alpha virt. eigenvalues -- 5.04931 5.05182 5.07535 5.09442 5.11061 Alpha virt. eigenvalues -- 5.13295 5.13982 5.14314 5.16559 5.16925 Alpha virt. eigenvalues -- 5.17997 5.19876 5.19997 5.20941 5.22060 Alpha virt. eigenvalues -- 5.25238 5.26913 5.27825 5.28548 5.30201 Alpha virt. eigenvalues -- 5.31965 5.32989 5.35077 5.37573 5.37894 Alpha virt. eigenvalues -- 5.39741 5.40706 5.42455 5.44239 5.46465 Alpha virt. eigenvalues -- 5.47148 5.47931 5.49298 5.51332 5.53459 Alpha virt. eigenvalues -- 5.53512 5.59818 5.61231 5.62956 5.65467 Alpha virt. eigenvalues -- 5.67404 5.69331 5.70975 5.75261 5.78101 Alpha virt. eigenvalues -- 5.82545 5.83880 5.84858 5.89242 5.90169 Alpha virt. eigenvalues -- 5.92783 5.94700 5.95771 5.97782 5.97935 Alpha virt. eigenvalues -- 5.99792 6.01747 6.03513 6.08371 6.11350 Alpha virt. eigenvalues -- 6.14098 6.15071 6.17244 6.20007 6.21495 Alpha virt. eigenvalues -- 6.23400 6.34804 6.38716 6.40980 6.45517 Alpha virt. eigenvalues -- 6.50736 6.53115 6.57413 6.58963 6.62087 Alpha virt. eigenvalues -- 6.63451 6.64555 6.65893 6.66671 6.68062 Alpha virt. eigenvalues -- 6.71220 6.71868 6.73605 6.76841 6.78585 Alpha virt. eigenvalues -- 6.79514 6.87047 6.94313 6.96532 7.05972 Alpha virt. eigenvalues -- 7.06656 7.16635 7.17230 7.17660 7.25056 Alpha virt. eigenvalues -- 7.25668 7.26817 7.34253 7.36061 7.43312 Alpha virt. eigenvalues -- 7.56154 7.66667 7.76394 7.94990 7.96670 Alpha virt. eigenvalues -- 8.27753 8.32145 13.15531 14.63228 16.60914 Alpha virt. eigenvalues -- 17.40547 17.66671 17.77694 17.93387 18.44117 Alpha virt. eigenvalues -- 19.55266 Beta occ. eigenvalues -- -19.36445 -19.30337 -19.25336 -10.35265 -10.35215 Beta occ. eigenvalues -- -10.30353 -10.28697 -10.28196 -10.28080 -1.27939 Beta occ. eigenvalues -- -1.13231 -0.96605 -0.90889 -0.85161 -0.79975 Beta occ. eigenvalues -- -0.78464 -0.72105 -0.66047 -0.60585 -0.59154 Beta occ. eigenvalues -- -0.58740 -0.56420 -0.55514 -0.54280 -0.51818 Beta occ. eigenvalues -- -0.50972 -0.47677 -0.47540 -0.46661 -0.44885 Beta occ. eigenvalues -- -0.44503 -0.42984 -0.42844 -0.40446 -0.36507 Beta occ. eigenvalues -- -0.34770 Beta virt. eigenvalues -- -0.03050 0.02493 0.03238 0.03733 0.04179 Beta virt. eigenvalues -- 0.05124 0.05300 0.05691 0.06097 0.06194 Beta virt. eigenvalues -- 0.07564 0.08006 0.08242 0.08597 0.09691 Beta virt. eigenvalues -- 0.10756 0.11226 0.11300 0.11882 0.12242 Beta virt. eigenvalues -- 0.12323 0.13311 0.13447 0.13713 0.13920 Beta virt. eigenvalues -- 0.14156 0.14782 0.14894 0.15189 0.15920 Beta virt. eigenvalues -- 0.16883 0.17132 0.17423 0.17799 0.18295 Beta virt. eigenvalues -- 0.18929 0.19907 0.20205 0.20983 0.21378 Beta virt. eigenvalues -- 0.21798 0.22375 0.22597 0.23191 0.23449 Beta virt. eigenvalues -- 0.23850 0.24435 0.24893 0.25336 0.25980 Beta virt. eigenvalues -- 0.26754 0.27025 0.27167 0.27710 0.28076 Beta virt. eigenvalues -- 0.28313 0.28782 0.29900 0.30176 0.30484 Beta virt. eigenvalues -- 0.30595 0.31350 0.31754 0.32057 0.32610 Beta virt. eigenvalues -- 0.33229 0.33832 0.34056 0.34387 0.35097 Beta virt. eigenvalues -- 0.35682 0.36209 0.36495 0.36805 0.37287 Beta virt. eigenvalues -- 0.37841 0.38259 0.38721 0.39026 0.39434 Beta virt. eigenvalues -- 0.39969 0.40248 0.40311 0.41179 0.41423 Beta virt. eigenvalues -- 0.41565 0.42256 0.42443 0.43635 0.43891 Beta virt. eigenvalues -- 0.44043 0.44353 0.45023 0.45246 0.45981 Beta virt. eigenvalues -- 0.46119 0.46893 0.47709 0.47926 0.48341 Beta virt. eigenvalues -- 0.48943 0.49261 0.49508 0.50465 0.50831 Beta virt. eigenvalues -- 0.51128 0.51462 0.52117 0.52563 0.52687 Beta virt. eigenvalues -- 0.53482 0.54095 0.54555 0.55197 0.55541 Beta virt. eigenvalues -- 0.55939 0.56959 0.57178 0.58176 0.58981 Beta virt. eigenvalues -- 0.59303 0.59897 0.60176 0.60501 0.60887 Beta virt. eigenvalues -- 0.61154 0.62039 0.63010 0.63404 0.64094 Beta virt. eigenvalues -- 0.65192 0.66020 0.66247 0.66303 0.67435 Beta virt. eigenvalues -- 0.68113 0.68653 0.69018 0.70024 0.70977 Beta virt. eigenvalues -- 0.71948 0.72168 0.72611 0.73229 0.74155 Beta virt. eigenvalues -- 0.74628 0.75385 0.75528 0.76462 0.77050 Beta virt. eigenvalues -- 0.78010 0.78320 0.78956 0.79496 0.80423 Beta virt. eigenvalues -- 0.80981 0.81614 0.82298 0.82941 0.83312 Beta virt. eigenvalues -- 0.83777 0.84606 0.85067 0.85130 0.85762 Beta virt. eigenvalues -- 0.86402 0.87078 0.87773 0.87824 0.89010 Beta virt. eigenvalues -- 0.89193 0.89558 0.90125 0.91211 0.91468 Beta virt. eigenvalues -- 0.91958 0.92560 0.93000 0.93542 0.94200 Beta virt. eigenvalues -- 0.94834 0.95123 0.95558 0.96236 0.97368 Beta virt. eigenvalues -- 0.98418 0.98757 0.98886 0.99950 1.00207 Beta virt. eigenvalues -- 1.00604 1.01620 1.02114 1.02510 1.03514 Beta virt. eigenvalues -- 1.04128 1.04411 1.05418 1.06048 1.06214 Beta virt. eigenvalues -- 1.06421 1.07079 1.07434 1.08670 1.09501 Beta virt. eigenvalues -- 1.09739 1.10877 1.11048 1.11446 1.12516 Beta virt. eigenvalues -- 1.13223 1.13827 1.14729 1.15350 1.16009 Beta virt. eigenvalues -- 1.16217 1.16642 1.17124 1.17788 1.19221 Beta virt. eigenvalues -- 1.19381 1.20674 1.21504 1.21658 1.22248 Beta virt. eigenvalues -- 1.23156 1.24067 1.25010 1.25754 1.26851 Beta virt. eigenvalues -- 1.27365 1.27974 1.28311 1.29418 1.30064 Beta virt. eigenvalues -- 1.30767 1.32143 1.33214 1.33812 1.34184 Beta virt. eigenvalues -- 1.34996 1.35884 1.36497 1.37095 1.37262 Beta virt. eigenvalues -- 1.38442 1.38933 1.39865 1.41745 1.42264 Beta virt. eigenvalues -- 1.42683 1.43073 1.43762 1.44224 1.45361 Beta virt. eigenvalues -- 1.45755 1.46921 1.47247 1.48047 1.48854 Beta virt. eigenvalues -- 1.49067 1.50596 1.50818 1.52391 1.52823 Beta virt. eigenvalues -- 1.53414 1.54201 1.55163 1.55689 1.56116 Beta virt. eigenvalues -- 1.56247 1.57181 1.58090 1.58590 1.59146 Beta virt. eigenvalues -- 1.60214 1.60725 1.61038 1.61358 1.61845 Beta virt. eigenvalues -- 1.62616 1.62858 1.63771 1.63819 1.65229 Beta virt. eigenvalues -- 1.65622 1.66362 1.67149 1.68139 1.68665 Beta virt. eigenvalues -- 1.69309 1.69752 1.69954 1.71700 1.72153 Beta virt. eigenvalues -- 1.72484 1.74341 1.75089 1.75974 1.76814 Beta virt. eigenvalues -- 1.77284 1.77534 1.78496 1.78975 1.80026 Beta virt. eigenvalues -- 1.80443 1.81881 1.82317 1.83380 1.83863 Beta virt. eigenvalues -- 1.84608 1.85379 1.86446 1.86733 1.87049 Beta virt. eigenvalues -- 1.88210 1.89475 1.90926 1.91568 1.92443 Beta virt. eigenvalues -- 1.93058 1.94316 1.94797 1.95307 1.95424 Beta virt. eigenvalues -- 1.96857 1.98004 1.98886 1.99208 1.99686 Beta virt. eigenvalues -- 2.02192 2.02981 2.03557 2.04123 2.05463 Beta virt. eigenvalues -- 2.05543 2.06123 2.07235 2.08871 2.09824 Beta virt. eigenvalues -- 2.10961 2.11613 2.11908 2.13689 2.13953 Beta virt. eigenvalues -- 2.15310 2.16131 2.16919 2.17730 2.18212 Beta virt. eigenvalues -- 2.18533 2.18970 2.19637 2.20758 2.22293 Beta virt. eigenvalues -- 2.23059 2.24215 2.26173 2.26798 2.27373 Beta virt. eigenvalues -- 2.29084 2.29961 2.31729 2.32510 2.33458 Beta virt. eigenvalues -- 2.33877 2.34628 2.35575 2.37067 2.37731 Beta virt. eigenvalues -- 2.38039 2.38884 2.41651 2.42680 2.43465 Beta virt. eigenvalues -- 2.44675 2.46590 2.48870 2.51288 2.51733 Beta virt. eigenvalues -- 2.52056 2.55055 2.56130 2.56782 2.57428 Beta virt. eigenvalues -- 2.60486 2.61765 2.62983 2.64290 2.66520 Beta virt. eigenvalues -- 2.68231 2.71198 2.71566 2.73304 2.75304 Beta virt. eigenvalues -- 2.77064 2.78548 2.81546 2.83403 2.84117 Beta virt. eigenvalues -- 2.85491 2.89066 2.92915 2.95840 2.96493 Beta virt. eigenvalues -- 2.97539 2.99279 3.02860 3.04263 3.05337 Beta virt. eigenvalues -- 3.06470 3.08204 3.10104 3.10984 3.19011 Beta virt. eigenvalues -- 3.21102 3.23569 3.25937 3.26384 3.27047 Beta virt. eigenvalues -- 3.28425 3.29197 3.30376 3.32300 3.34101 Beta virt. eigenvalues -- 3.34313 3.37975 3.38700 3.39893 3.41093 Beta virt. eigenvalues -- 3.41468 3.44471 3.44883 3.46179 3.47308 Beta virt. eigenvalues -- 3.47603 3.49458 3.50042 3.50579 3.51677 Beta virt. eigenvalues -- 3.53027 3.54799 3.55399 3.56220 3.57232 Beta virt. eigenvalues -- 3.58232 3.61447 3.61783 3.62456 3.63235 Beta virt. eigenvalues -- 3.63753 3.65848 3.66816 3.67054 3.68696 Beta virt. eigenvalues -- 3.69547 3.71520 3.71856 3.72326 3.72744 Beta virt. eigenvalues -- 3.74252 3.74762 3.76403 3.78020 3.79081 Beta virt. eigenvalues -- 3.80297 3.80724 3.81643 3.82684 3.83884 Beta virt. eigenvalues -- 3.85455 3.85821 3.87250 3.88291 3.88550 Beta virt. eigenvalues -- 3.89685 3.91555 3.93650 3.93885 3.94713 Beta virt. eigenvalues -- 3.95639 3.96775 3.98975 3.99339 4.01836 Beta virt. eigenvalues -- 4.02639 4.03377 4.05063 4.05766 4.06639 Beta virt. eigenvalues -- 4.07749 4.07858 4.10097 4.10319 4.12493 Beta virt. eigenvalues -- 4.13746 4.14610 4.15352 4.18556 4.19004 Beta virt. eigenvalues -- 4.19758 4.20678 4.22198 4.24081 4.25147 Beta virt. eigenvalues -- 4.26274 4.27042 4.27746 4.28799 4.31015 Beta virt. eigenvalues -- 4.32687 4.35236 4.36514 4.37640 4.39516 Beta virt. eigenvalues -- 4.40711 4.42683 4.42946 4.45001 4.45469 Beta virt. eigenvalues -- 4.48169 4.49389 4.51214 4.52816 4.54074 Beta virt. eigenvalues -- 4.54795 4.56919 4.58482 4.59803 4.60176 Beta virt. eigenvalues -- 4.60890 4.62297 4.62976 4.64591 4.65366 Beta virt. eigenvalues -- 4.66563 4.67049 4.68590 4.69512 4.70831 Beta virt. eigenvalues -- 4.72214 4.73070 4.73797 4.76955 4.78042 Beta virt. eigenvalues -- 4.80595 4.81757 4.82555 4.83743 4.85985 Beta virt. eigenvalues -- 4.87337 4.89014 4.89948 4.90593 4.92957 Beta virt. eigenvalues -- 4.94237 4.97201 4.99104 5.00684 5.01844 Beta virt. eigenvalues -- 5.03808 5.04994 5.05245 5.07570 5.09538 Beta virt. eigenvalues -- 5.11124 5.13319 5.14040 5.14334 5.16581 Beta virt. eigenvalues -- 5.17027 5.18087 5.19956 5.20052 5.20952 Beta virt. eigenvalues -- 5.22084 5.25295 5.27001 5.27864 5.28633 Beta virt. eigenvalues -- 5.30259 5.32015 5.33012 5.35095 5.37628 Beta virt. eigenvalues -- 5.37954 5.39804 5.40756 5.42494 5.44255 Beta virt. eigenvalues -- 5.46496 5.47160 5.47977 5.49322 5.51361 Beta virt. eigenvalues -- 5.53491 5.53537 5.59851 5.61248 5.62987 Beta virt. eigenvalues -- 5.65519 5.67470 5.69435 5.72019 5.75365 Beta virt. eigenvalues -- 5.78435 5.82555 5.84045 5.84999 5.89303 Beta virt. eigenvalues -- 5.90302 5.92979 5.95194 5.96019 5.97948 Beta virt. eigenvalues -- 5.98750 6.00288 6.02164 6.04565 6.08468 Beta virt. eigenvalues -- 6.11544 6.14474 6.15890 6.21053 6.22638 Beta virt. eigenvalues -- 6.24107 6.24299 6.35657 6.39439 6.43306 Beta virt. eigenvalues -- 6.47219 6.51934 6.53217 6.57628 6.60312 Beta virt. eigenvalues -- 6.62991 6.63646 6.65868 6.66168 6.68050 Beta virt. eigenvalues -- 6.68455 6.71418 6.72086 6.78500 6.78969 Beta virt. eigenvalues -- 6.79783 6.82106 6.88753 6.98310 6.99714 Beta virt. eigenvalues -- 7.06020 7.06715 7.17550 7.19073 7.20398 Beta virt. eigenvalues -- 7.25606 7.26376 7.29469 7.34966 7.36696 Beta virt. eigenvalues -- 7.46459 7.56157 7.66683 7.77424 7.95989 Beta virt. eigenvalues -- 7.96875 8.28725 8.32212 13.18495 14.64659 Beta virt. eigenvalues -- 16.60920 17.40548 17.66670 17.77694 17.93383 Beta virt. eigenvalues -- 18.44111 19.55266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.420776 0.450863 -0.029416 0.003242 -0.060184 -0.045231 2 C 0.450863 6.514146 0.309067 0.508216 -0.224529 -0.050225 3 H -0.029416 0.309067 0.384255 -0.006297 0.046105 0.011658 4 H 0.003242 0.508216 -0.006297 0.398422 -0.130363 0.012726 5 C -0.060184 -0.224529 0.046105 -0.130363 5.967041 -0.412967 6 C -0.045231 -0.050225 0.011658 0.012726 -0.412967 6.213421 7 H -0.025319 -0.047280 0.003324 0.000814 -0.150938 0.427728 8 H 0.005813 0.026043 0.002301 0.002398 -0.107439 0.389199 9 C -0.007696 -0.033613 0.003785 0.001106 0.153294 0.007856 10 H 0.001491 -0.004696 -0.008998 0.000706 -0.038251 -0.069087 11 H 0.001529 0.004424 -0.016084 0.002023 0.028497 -0.034340 12 C 0.001005 -0.018600 -0.002951 -0.001454 -0.051501 -0.001688 13 H 0.000168 -0.002308 0.000233 -0.000377 0.010568 -0.054154 14 H 0.000295 0.001104 -0.000581 0.000024 0.000878 0.049020 15 C -0.001305 0.007505 -0.029692 -0.019296 -0.177380 -0.076126 16 H -0.001807 -0.030035 -0.002363 -0.000075 -0.007378 0.003633 17 H 0.000257 0.007256 -0.001051 -0.003653 -0.065467 -0.056583 18 H -0.003093 -0.026739 -0.000307 -0.006084 -0.073438 0.013195 19 O 0.020270 0.040380 -0.000430 0.009293 -0.646285 0.096919 20 H 0.011412 -0.000789 -0.005551 -0.004221 0.030529 -0.029947 21 O 0.000086 0.000158 0.000240 -0.000055 0.018937 -0.020753 22 O 0.000116 -0.000076 0.000095 -0.000040 -0.002409 -0.008076 7 8 9 10 11 12 1 H -0.025319 0.005813 -0.007696 0.001491 0.001529 0.001005 2 C -0.047280 0.026043 -0.033613 -0.004696 0.004424 -0.018600 3 H 0.003324 0.002301 0.003785 -0.008998 -0.016084 -0.002951 4 H 0.000814 0.002398 0.001106 0.000706 0.002023 -0.001454 5 C -0.150938 -0.107439 0.153294 -0.038251 0.028497 -0.051501 6 C 0.427728 0.389199 0.007856 -0.069087 -0.034340 -0.001688 7 H 0.520722 0.024559 -0.001384 -0.023810 -0.015732 -0.007538 8 H 0.024559 0.491641 -0.031736 -0.018978 -0.001845 -0.014806 9 C -0.001384 -0.031736 5.902074 0.386491 0.466498 -0.332894 10 H -0.023810 -0.018978 0.386491 0.641142 0.022039 -0.075944 11 H -0.015732 -0.001845 0.466498 0.022039 0.451666 -0.097144 12 C -0.007538 -0.014806 -0.332894 -0.075944 -0.097144 6.347758 13 H -0.046592 -0.019312 0.025066 0.074667 0.012243 0.303969 14 H 0.020101 0.008785 -0.123307 -0.123240 -0.022206 0.392601 15 C 0.025867 -0.043598 -0.037030 -0.008211 -0.003684 -0.003881 16 H 0.006670 0.006306 -0.008591 -0.010426 -0.002468 0.007196 17 H 0.002639 -0.019198 -0.008271 -0.001562 0.000659 -0.003551 18 H 0.001460 -0.003961 0.001278 0.002227 -0.000451 0.000194 19 O 0.034949 -0.001349 0.011055 0.001725 -0.000239 -0.002067 20 H -0.010958 -0.005507 -0.001247 0.001213 0.000379 0.001725 21 O -0.024235 -0.039880 -0.034209 -0.001393 0.005507 0.052805 22 O 0.000521 0.006727 -0.012501 -0.004586 -0.004686 -0.125245 13 14 15 16 17 18 1 H 0.000168 0.000295 -0.001305 -0.001807 0.000257 -0.003093 2 C -0.002308 0.001104 0.007505 -0.030035 0.007256 -0.026739 3 H 0.000233 -0.000581 -0.029692 -0.002363 -0.001051 -0.000307 4 H -0.000377 0.000024 -0.019296 -0.000075 -0.003653 -0.006084 5 C 0.010568 0.000878 -0.177380 -0.007378 -0.065467 -0.073438 6 C -0.054154 0.049020 -0.076126 0.003633 -0.056583 0.013195 7 H -0.046592 0.020101 0.025867 0.006670 0.002639 0.001460 8 H -0.019312 0.008785 -0.043598 0.006306 -0.019198 -0.003961 9 C 0.025066 -0.123307 -0.037030 -0.008591 -0.008271 0.001278 10 H 0.074667 -0.123240 -0.008211 -0.010426 -0.001562 0.002227 11 H 0.012243 -0.022206 -0.003684 -0.002468 0.000659 -0.000451 12 C 0.303969 0.392601 -0.003881 0.007196 -0.003551 0.000194 13 H 0.659462 -0.247807 -0.000988 -0.001617 0.000707 0.000097 14 H -0.247807 0.709828 0.003511 0.002508 -0.000619 0.000095 15 C -0.000988 0.003511 6.468741 0.337241 0.481336 0.452824 16 H -0.001617 0.002508 0.337241 0.373952 -0.018267 -0.006039 17 H 0.000707 -0.000619 0.481336 -0.018267 0.429790 0.001804 18 H 0.000097 0.000095 0.452824 -0.006039 0.001804 0.372490 19 O -0.000968 0.000225 0.042024 0.006095 0.020860 0.000712 20 H 0.000290 -0.000070 0.001926 -0.007133 0.009401 0.005670 21 O 0.017287 0.016645 -0.006676 -0.000892 -0.002106 -0.000103 22 O 0.041044 0.039614 0.000190 0.000275 0.000415 -0.000012 19 20 21 22 1 H 0.020270 0.011412 0.000086 0.000116 2 C 0.040380 -0.000789 0.000158 -0.000076 3 H -0.000430 -0.005551 0.000240 0.000095 4 H 0.009293 -0.004221 -0.000055 -0.000040 5 C -0.646285 0.030529 0.018937 -0.002409 6 C 0.096919 -0.029947 -0.020753 -0.008076 7 H 0.034949 -0.010958 -0.024235 0.000521 8 H -0.001349 -0.005507 -0.039880 0.006727 9 C 0.011055 -0.001247 -0.034209 -0.012501 10 H 0.001725 0.001213 -0.001393 -0.004586 11 H -0.000239 0.000379 0.005507 -0.004686 12 C -0.002067 0.001725 0.052805 -0.125245 13 H -0.000968 0.000290 0.017287 0.041044 14 H 0.000225 -0.000070 0.016645 0.039614 15 C 0.042024 0.001926 -0.006676 0.000190 16 H 0.006095 -0.007133 -0.000892 0.000275 17 H 0.020860 0.009401 -0.002106 0.000415 18 H 0.000712 0.005670 -0.000103 -0.000012 19 O 9.083017 0.160490 -0.000826 -0.000071 20 H 0.160490 0.710521 0.000139 -0.000051 21 O -0.000826 0.000139 8.428852 -0.296775 22 O -0.000071 -0.000051 -0.296775 8.766713 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003228 0.002622 -0.001022 0.000703 -0.001831 0.001209 2 C 0.002622 0.006436 -0.000061 0.000699 0.000159 -0.002806 3 H -0.001022 -0.000061 0.001945 -0.000590 -0.000439 -0.001994 4 H 0.000703 0.000699 -0.000590 -0.000199 -0.000542 -0.000057 5 C -0.001831 0.000159 -0.000439 -0.000542 0.008095 -0.004782 6 C 0.001209 -0.002806 -0.001994 -0.000057 -0.004782 -0.008706 7 H 0.000527 0.001975 -0.000131 0.000133 0.003776 -0.003731 8 H -0.000393 -0.001637 -0.000061 -0.000076 -0.003288 -0.002203 9 C -0.003471 -0.003238 0.002793 -0.000320 0.004633 0.006008 10 H -0.000451 -0.002025 -0.000276 0.000083 -0.003026 0.014451 11 H -0.001614 -0.003757 -0.000200 -0.000168 -0.000472 -0.000449 12 C -0.000191 -0.000040 0.000177 0.000039 -0.002080 -0.004805 13 H 0.000083 0.000041 -0.000164 0.000073 -0.000100 0.007163 14 H -0.000020 0.000173 0.000156 -0.000029 -0.000322 -0.008424 15 C 0.000995 0.002661 -0.000467 0.000295 -0.000641 -0.001344 16 H -0.000064 -0.000790 -0.000230 -0.000025 0.001255 0.000041 17 H -0.000075 -0.000227 -0.000036 0.000007 0.001201 0.000078 18 H 0.000119 0.000705 0.000310 0.000110 -0.001412 0.000439 19 O -0.000104 -0.000137 0.000301 0.000071 0.000361 0.000646 20 H -0.000382 -0.001118 -0.000001 -0.000195 -0.000143 0.000568 21 O 0.000098 0.000404 0.000055 0.000021 0.000996 0.009892 22 O -0.000006 -0.000044 -0.000010 0.000001 -0.000229 -0.001917 7 8 9 10 11 12 1 H 0.000527 -0.000393 -0.003471 -0.000451 -0.001614 -0.000191 2 C 0.001975 -0.001637 -0.003238 -0.002025 -0.003757 -0.000040 3 H -0.000131 -0.000061 0.002793 -0.000276 -0.000200 0.000177 4 H 0.000133 -0.000076 -0.000320 0.000083 -0.000168 0.000039 5 C 0.003776 -0.003288 0.004633 -0.003026 -0.000472 -0.002080 6 C -0.003731 -0.002203 0.006008 0.014451 -0.000449 -0.004805 7 H -0.006279 -0.003237 0.006849 0.000884 0.001666 -0.000514 8 H -0.003237 0.013003 -0.001365 0.002383 0.003869 0.000858 9 C 0.006849 -0.001365 0.036490 -0.011442 -0.006093 -0.020456 10 H 0.000884 0.002383 -0.011442 0.006919 0.003228 -0.011999 11 H 0.001666 0.003869 -0.006093 0.003228 0.025227 -0.017454 12 C -0.000514 0.000858 -0.020456 -0.011999 -0.017454 0.009794 13 H 0.001027 0.002600 -0.002342 0.000136 0.003900 -0.010764 14 H -0.002001 -0.002014 -0.010160 0.000846 -0.008565 0.036281 15 C -0.001446 -0.003899 0.000298 0.000858 -0.001494 0.000920 16 H -0.000448 0.000187 0.000530 0.001359 0.000682 -0.000115 17 H -0.000193 0.000021 0.000033 0.000016 0.000144 -0.000131 18 H 0.000126 0.000003 -0.000935 -0.000502 -0.000310 0.000082 19 O 0.000201 0.000217 -0.000719 -0.000394 -0.000208 -0.000032 20 H -0.000044 0.000276 0.000876 0.000109 0.000084 0.000076 21 O 0.000544 -0.006598 0.013974 -0.001418 0.001187 0.000518 22 O 0.000895 0.002059 -0.002792 -0.000328 -0.000515 -0.002451 13 14 15 16 17 18 1 H 0.000083 -0.000020 0.000995 -0.000064 -0.000075 0.000119 2 C 0.000041 0.000173 0.002661 -0.000790 -0.000227 0.000705 3 H -0.000164 0.000156 -0.000467 -0.000230 -0.000036 0.000310 4 H 0.000073 -0.000029 0.000295 -0.000025 0.000007 0.000110 5 C -0.000100 -0.000322 -0.000641 0.001255 0.001201 -0.001412 6 C 0.007163 -0.008424 -0.001344 0.000041 0.000078 0.000439 7 H 0.001027 -0.002001 -0.001446 -0.000448 -0.000193 0.000126 8 H 0.002600 -0.002014 -0.003899 0.000187 0.000021 0.000003 9 C -0.002342 -0.010160 0.000298 0.000530 0.000033 -0.000935 10 H 0.000136 0.000846 0.000858 0.001359 0.000016 -0.000502 11 H 0.003900 -0.008565 -0.001494 0.000682 0.000144 -0.000310 12 C -0.010764 0.036281 0.000920 -0.000115 -0.000131 0.000082 13 H 0.015495 -0.003359 0.000695 0.000237 -0.000049 0.000002 14 H -0.003359 0.019474 -0.000431 -0.000323 0.000018 0.000008 15 C 0.000695 -0.000431 0.003802 -0.002604 -0.000079 0.000990 16 H 0.000237 -0.000323 -0.002604 0.000610 -0.000483 -0.000002 17 H -0.000049 0.000018 -0.000079 -0.000483 -0.000341 0.000101 18 H 0.000002 0.000008 0.000990 -0.000002 0.000101 0.000383 19 O -0.000069 0.000044 0.000267 -0.000019 -0.000088 0.000033 20 H -0.000044 0.000025 -0.000729 0.000186 0.000085 -0.000287 21 O -0.010803 -0.020951 0.000872 -0.000062 0.000142 0.000012 22 O 0.004780 0.010324 -0.000006 0.000055 -0.000034 0.000000 19 20 21 22 1 H -0.000104 -0.000382 0.000098 -0.000006 2 C -0.000137 -0.001118 0.000404 -0.000044 3 H 0.000301 -0.000001 0.000055 -0.000010 4 H 0.000071 -0.000195 0.000021 0.000001 5 C 0.000361 -0.000143 0.000996 -0.000229 6 C 0.000646 0.000568 0.009892 -0.001917 7 H 0.000201 -0.000044 0.000544 0.000895 8 H 0.000217 0.000276 -0.006598 0.002059 9 C -0.000719 0.000876 0.013974 -0.002792 10 H -0.000394 0.000109 -0.001418 -0.000328 11 H -0.000208 0.000084 0.001187 -0.000515 12 C -0.000032 0.000076 0.000518 -0.002451 13 H -0.000069 -0.000044 -0.010803 0.004780 14 H 0.000044 0.000025 -0.020951 0.010324 15 C 0.000267 -0.000729 0.000872 -0.000006 16 H -0.000019 0.000186 -0.000062 0.000055 17 H -0.000088 0.000085 0.000142 -0.000034 18 H 0.000033 -0.000287 0.000012 0.000000 19 O -0.000292 -0.000097 0.000001 0.000003 20 H -0.000097 0.000797 -0.000040 -0.000001 21 O 0.000001 -0.000040 0.453916 -0.158321 22 O 0.000003 -0.000001 -0.158321 0.858514 Mulliken charges and spin densities: 1 2 1 H 0.256729 -0.000040 2 C -1.430273 -0.000008 3 H 0.342660 0.000053 4 H 0.232946 0.000034 5 C 1.892680 0.001166 6 C -0.366174 -0.000723 7 H 0.284430 0.000580 8 H 0.343834 0.000703 9 C -0.326025 0.009150 10 H 0.257482 -0.000589 11 H 0.203416 -0.001311 12 C -0.367989 -0.022285 13 H 0.228323 0.008537 14 H 0.272598 0.010751 15 C -1.413301 -0.000486 16 H 0.353214 -0.000024 17 H 0.225201 0.000110 18 H 0.268183 -0.000024 19 O -0.875779 -0.000013 20 H 0.131781 0.000001 21 O -0.112754 0.284439 22 O -0.401183 0.709977 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.597939 0.000040 5 C 1.892680 0.001166 6 C 0.262091 0.000560 9 C 0.134873 0.007251 12 C 0.132932 -0.002996 15 C -0.566702 -0.000425 19 O -0.743998 -0.000012 21 O -0.112754 0.284439 22 O -0.401183 0.709977 APT charges: 1 1 H -0.006375 2 C -0.026856 3 H -0.001020 4 H -0.022846 5 C 0.532507 6 C 0.032033 7 H -0.024541 8 H -0.005315 9 C 0.049148 10 H -0.009068 11 H -0.012139 12 C 0.427499 13 H -0.017081 14 H -0.033266 15 C -0.025983 16 H -0.000433 17 H -0.001407 18 H -0.024195 19 O -0.640009 20 H 0.229603 21 O -0.327352 22 O -0.092905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.057097 5 C 0.532507 6 C 0.002177 9 C 0.027941 12 C 0.377152 15 C -0.052017 19 O -0.410406 21 O -0.327352 22 O -0.092905 Electronic spatial extent (au): = 1808.5046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9617 Y= 2.6026 Z= 1.1887 Tot= 4.1180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8428 YY= -56.4715 ZZ= -57.2724 XY= 5.2209 XZ= -1.9330 YZ= -1.3303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3139 YY= 2.0574 ZZ= 1.2565 XY= 5.2209 XZ= -1.9330 YZ= -1.3303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.3382 YYY= -3.7793 ZZZ= -1.4623 XYY= 5.7261 XXY= 7.4049 XXZ= 3.1509 XZZ= 11.4481 YZZ= 1.3824 YYZ= 0.6895 XYZ= 3.3267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1777.8222 YYYY= -313.3765 ZZZZ= -243.3638 XXXY= 86.5100 XXXZ= 30.5190 YYYX= 4.9345 YYYZ= 2.0930 ZZZX= 2.7487 ZZZY= 0.4758 XXYY= -338.8855 XXZZ= -330.3260 YYZZ= -93.6730 XXYZ= 5.1697 YYXZ= 1.9577 ZZXY= -4.2873 N-N= 4.824260186792D+02 E-N=-2.044889153697D+03 KE= 4.593156559084D+02 Exact polarizability: 107.576 -2.594 83.657 -2.442 -0.449 79.516 Approx polarizability: 100.680 -2.073 90.723 -2.601 0.769 89.175 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00225 -0.00080 -0.00075 2 C(13) 0.00003 0.02905 0.01036 0.00969 3 H(1) 0.00000 -0.01991 -0.00710 -0.00664 4 H(1) 0.00000 0.01729 0.00617 0.00577 5 C(13) 0.00000 -0.00222 -0.00079 -0.00074 6 C(13) -0.00008 -0.08449 -0.03015 -0.02818 7 H(1) 0.00005 0.22827 0.08145 0.07614 8 H(1) 0.00021 0.91960 0.32813 0.30674 9 C(13) -0.00096 -1.07398 -0.38322 -0.35824 10 H(1) -0.00012 -0.52546 -0.18750 -0.17527 11 H(1) -0.00039 -1.72255 -0.61465 -0.57458 12 C(13) -0.01084 -12.18109 -4.34652 -4.06318 13 H(1) 0.00468 20.91736 7.46383 6.97728 14 H(1) 0.00548 24.47678 8.73392 8.16458 15 C(13) 0.00001 0.01045 0.00373 0.00348 16 H(1) 0.00000 -0.00156 -0.00056 -0.00052 17 H(1) 0.00000 -0.00544 -0.00194 -0.00181 18 H(1) 0.00000 -0.00826 -0.00295 -0.00276 19 O(17) -0.00004 0.02271 0.00810 0.00758 20 H(1) 0.00000 -0.00842 -0.00300 -0.00281 21 O(17) 0.03913 -23.71789 -8.46313 -7.91144 22 O(17) 0.03951 -23.95165 -8.54654 -7.98941 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000943 -0.000374 -0.000569 2 Atom 0.001151 -0.000441 -0.000709 3 Atom 0.000987 -0.000311 -0.000676 4 Atom 0.000776 -0.000350 -0.000427 5 Atom 0.002386 -0.001206 -0.001180 6 Atom 0.005545 -0.002227 -0.003318 7 Atom 0.003279 -0.002159 -0.001121 8 Atom 0.008271 -0.003945 -0.004326 9 Atom 0.004473 -0.000859 -0.003614 10 Atom 0.004781 -0.002565 -0.002217 11 Atom 0.001824 0.000421 -0.002246 12 Atom 0.001151 0.010561 -0.011712 13 Atom -0.001320 0.004314 -0.002994 14 Atom -0.005892 0.015162 -0.009270 15 Atom 0.001690 -0.000964 -0.000726 16 Atom 0.001521 -0.001018 -0.000504 17 Atom 0.001768 -0.000929 -0.000840 18 Atom 0.000972 -0.000538 -0.000434 19 Atom 0.001447 -0.000761 -0.000686 20 Atom 0.000965 -0.000488 -0.000477 21 Atom -0.566535 -0.431471 0.998006 22 Atom -1.023981 -0.832334 1.856315 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000638 0.000310 -0.000136 2 Atom -0.000672 0.000019 -0.000019 3 Atom -0.000814 -0.000191 0.000095 4 Atom -0.000299 -0.000015 0.000003 5 Atom -0.000322 0.000019 0.000007 6 Atom -0.002289 0.001510 -0.000931 7 Atom -0.001299 0.002421 -0.000661 8 Atom 0.002258 0.001909 0.000501 9 Atom -0.006112 -0.000725 0.000511 10 Atom -0.004136 -0.004385 0.002204 11 Atom -0.003530 -0.000224 0.000314 12 Atom -0.013571 0.000517 -0.004787 13 Atom -0.009695 0.006282 -0.010326 14 Atom -0.007425 -0.001888 0.002999 15 Atom 0.000112 -0.000709 -0.000017 16 Atom -0.000231 -0.001131 0.000117 17 Atom 0.000771 -0.000878 -0.000232 18 Atom 0.000083 -0.000389 -0.000019 19 Atom 0.000188 0.000387 0.000019 20 Atom 0.000138 0.000174 0.000018 21 Atom 0.287814 0.724055 0.794080 22 Atom 0.582162 1.307446 1.480293 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.342 -0.122 -0.114 0.1583 0.7207 0.6749 1 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.3806 -0.5861 0.7152 Bcc 0.0013 0.674 0.241 0.225 0.9111 -0.3701 0.1815 Baa -0.0007 -0.096 -0.034 -0.032 0.1166 0.3505 0.9293 2 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 0.3232 0.8713 -0.3692 Bcc 0.0014 0.187 0.067 0.063 0.9391 -0.3434 0.0116 Baa -0.0007 -0.376 -0.134 -0.125 0.3635 0.8463 -0.3895 3 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 0.2545 0.3120 0.9154 Bcc 0.0014 0.747 0.267 0.249 0.8962 -0.4319 -0.1020 Baa -0.0004 -0.228 -0.081 -0.076 0.0543 0.1704 0.9839 4 H(1) Bbb -0.0004 -0.226 -0.081 -0.075 0.2358 0.9553 -0.1785 Bcc 0.0009 0.454 0.162 0.151 0.9703 -0.2417 -0.0117 Baa -0.0012 -0.166 -0.059 -0.055 0.0883 0.9832 -0.1598 5 C(13) Bbb -0.0012 -0.158 -0.056 -0.053 0.0092 0.1596 0.9871 Bcc 0.0024 0.324 0.116 0.108 0.9960 -0.0887 0.0050 Baa -0.0039 -0.517 -0.185 -0.173 -0.0289 0.4650 0.8848 6 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 0.3171 0.8437 -0.4331 Bcc 0.0065 0.868 0.310 0.289 0.9480 -0.2680 0.1718 Baa -0.0025 -1.328 -0.474 -0.443 0.0827 0.9468 0.3109 7 H(1) Bbb -0.0022 -1.159 -0.414 -0.387 -0.4417 -0.2449 0.8631 Bcc 0.0047 2.487 0.887 0.830 0.8933 -0.2087 0.3980 Baa -0.0047 -2.501 -0.892 -0.834 -0.0571 -0.4328 0.8997 8 H(1) Bbb -0.0043 -2.283 -0.815 -0.761 -0.2216 0.8841 0.4113 Bcc 0.0090 4.784 1.707 1.596 0.9735 0.1759 0.1464 Baa -0.0049 -0.652 -0.233 -0.218 0.5462 0.8373 -0.0253 9 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.0747 -0.0186 0.9970 Bcc 0.0085 1.146 0.409 0.382 0.8343 -0.5465 -0.0727 Baa -0.0046 -2.457 -0.877 -0.820 0.0521 0.7797 -0.6240 10 H(1) Bbb -0.0042 -2.249 -0.802 -0.750 0.5541 0.4973 0.6676 Bcc 0.0088 4.705 1.679 1.570 0.8308 -0.3805 -0.4061 Baa -0.0025 -1.343 -0.479 -0.448 0.5743 0.7297 -0.3711 11 H(1) Bbb -0.0022 -1.187 -0.424 -0.396 0.2742 0.2557 0.9271 Bcc 0.0047 2.530 0.903 0.844 0.7714 -0.6341 -0.0532 Baa -0.0134 -1.795 -0.640 -0.599 0.2876 0.3420 0.8946 12 C(13) Bbb -0.0074 -0.992 -0.354 -0.331 0.7722 0.4697 -0.4279 Bcc 0.0208 2.787 0.994 0.929 -0.5665 0.8139 -0.1290 Baa -0.0104 -5.531 -1.974 -1.845 0.1538 0.6344 0.7575 13 H(1) Bbb -0.0080 -4.276 -1.526 -1.426 0.8489 0.3075 -0.4299 Bcc 0.0184 9.807 3.499 3.271 -0.5057 0.7092 -0.4913 Baa -0.0101 -5.400 -1.927 -1.801 0.4413 0.0232 0.8971 14 H(1) Bbb -0.0078 -4.177 -1.490 -1.393 0.8443 0.3280 -0.4238 Bcc 0.0179 9.577 3.417 3.194 -0.3040 0.9444 0.1251 Baa -0.0010 -0.130 -0.047 -0.044 -0.1001 0.9697 -0.2228 15 C(13) Bbb -0.0009 -0.123 -0.044 -0.041 0.2451 0.2410 0.9391 Bcc 0.0019 0.253 0.090 0.084 0.9643 0.0394 -0.2618 Baa -0.0010 -0.557 -0.199 -0.186 -0.0666 0.9371 -0.3426 16 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 0.4101 0.3387 0.8468 Bcc 0.0020 1.093 0.390 0.365 0.9096 -0.0841 -0.4068 Baa -0.0011 -0.605 -0.216 -0.202 -0.2677 0.9627 -0.0398 17 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 0.2624 0.1126 0.9584 Bcc 0.0022 1.196 0.427 0.399 0.9271 0.2461 -0.2828 Baa -0.0005 -0.290 -0.103 -0.097 -0.1085 0.9701 -0.2169 18 H(1) Bbb -0.0005 -0.285 -0.102 -0.095 0.2306 0.2368 0.9438 Bcc 0.0011 0.574 0.205 0.192 0.9670 0.0524 -0.2494 Baa -0.0008 0.057 0.020 0.019 -0.1469 0.9000 0.4104 19 O(17) Bbb -0.0007 0.054 0.019 0.018 -0.1212 -0.4282 0.8955 Bcc 0.0015 -0.111 -0.040 -0.037 0.9817 0.0818 0.1720 Baa -0.0005 -0.268 -0.096 -0.089 -0.0415 0.9236 -0.3811 20 H(1) Bbb -0.0005 -0.265 -0.095 -0.088 -0.1442 0.3719 0.9170 Bcc 0.0010 0.533 0.190 0.178 0.9887 0.0930 0.1178 Baa -0.8554 61.896 22.086 20.646 0.8681 0.2323 -0.4387 21 O(17) Bbb -0.7725 55.897 19.945 18.645 -0.3669 0.8956 -0.2516 Bcc 1.6279 -117.793 -42.031 -39.291 0.3344 0.3794 0.8627 Baa -1.5309 110.775 39.527 36.950 0.9405 -0.1963 -0.2773 22 O(17) Bbb -1.4874 107.630 38.405 35.901 0.0633 0.9032 -0.4246 Bcc 3.0183 -218.404 -77.932 -72.852 0.3338 0.3818 0.8619 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.1840 -3.5487 -0.0008 -0.0005 0.0009 6.1767 Low frequencies --- 28.8479 57.3825 82.5046 Diagonal vibrational polarizability: 23.4437252 36.1419254 52.0830579 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 -- 28.7072 57.3755 82.4972 Red. masses -- 3.6255 8.3232 3.1849 Frc consts -- 0.0018 0.0161 0.0128 IR Inten -- 1.5161 1.1203 0.3340 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.08 -0.21 0.11 0.08 0.04 -0.31 -0.11 -0.08 2 6 0.00 0.01 -0.17 0.06 0.08 0.03 -0.13 -0.04 -0.02 3 1 -0.05 0.08 -0.21 0.11 0.02 0.05 -0.09 0.05 -0.14 4 1 -0.01 0.03 -0.24 0.05 0.17 0.02 -0.09 -0.12 0.14 5 6 -0.01 0.01 0.00 -0.07 0.01 0.02 0.02 0.03 -0.01 6 6 0.02 -0.03 0.10 -0.07 -0.13 0.00 -0.01 0.16 -0.09 7 1 0.11 0.00 0.11 -0.06 -0.14 -0.01 -0.07 0.33 -0.04 8 1 -0.03 -0.05 0.10 -0.16 -0.16 0.00 0.01 0.16 -0.27 9 6 0.01 -0.10 0.20 0.01 -0.19 -0.02 0.01 0.03 0.03 10 1 0.04 -0.25 0.17 0.09 -0.27 -0.03 -0.01 -0.10 0.00 11 1 -0.03 -0.10 0.34 -0.01 -0.19 0.08 0.06 0.06 0.16 12 6 -0.01 0.01 0.15 -0.03 -0.11 -0.13 0.02 0.00 0.06 13 1 -0.04 0.21 0.17 -0.12 -0.02 -0.13 0.05 0.19 0.08 14 1 -0.01 -0.07 0.27 -0.02 -0.12 -0.12 0.07 -0.15 0.21 15 6 -0.13 0.13 0.03 -0.11 0.02 0.02 0.15 0.06 0.01 16 1 -0.23 0.22 0.02 -0.02 -0.04 0.01 -0.01 0.19 -0.01 17 1 -0.11 0.15 0.17 -0.23 -0.04 0.00 0.36 0.16 0.06 18 1 -0.15 0.12 -0.06 -0.12 0.14 0.04 0.17 -0.17 0.01 19 8 0.06 -0.06 0.02 -0.18 0.07 0.02 0.06 -0.06 0.05 20 1 0.03 0.00 -0.07 -0.18 0.17 0.04 0.06 -0.09 0.05 21 8 0.04 -0.04 -0.10 0.07 -0.11 -0.26 -0.11 -0.11 -0.17 22 8 0.02 0.06 -0.19 0.31 0.30 0.30 0.00 -0.03 0.13 4 5 6 A A A Frequencies -- 130.1893 190.9765 247.3137 Red. masses -- 3.1021 2.9507 1.1415 Frc consts -- 0.0310 0.0634 0.0411 IR Inten -- 0.4766 2.3518 2.9557 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.07 0.07 0.15 0.00 -0.04 0.18 0.13 0.07 2 6 0.11 0.00 0.01 0.16 0.03 -0.03 -0.06 -0.01 -0.02 3 1 0.00 -0.07 0.14 0.27 0.01 -0.07 -0.30 -0.08 0.19 4 1 0.07 0.02 -0.19 0.17 0.14 0.04 -0.11 -0.10 -0.32 5 6 0.05 -0.03 0.04 0.04 -0.03 -0.05 -0.01 0.01 -0.01 6 6 0.07 -0.07 0.13 0.02 -0.10 -0.13 -0.01 0.04 -0.03 7 1 0.12 -0.28 0.07 0.02 -0.11 -0.13 -0.03 0.07 -0.02 8 1 0.11 -0.04 0.36 0.03 -0.10 -0.10 -0.01 0.03 -0.07 9 6 -0.01 0.14 -0.02 -0.08 -0.06 -0.06 0.01 0.00 -0.01 10 1 -0.04 0.35 0.02 -0.22 -0.04 -0.07 -0.01 -0.02 -0.01 11 1 -0.03 0.11 -0.26 -0.12 -0.08 -0.12 0.02 0.01 0.02 12 6 0.00 0.08 0.00 -0.02 0.06 0.18 0.02 0.00 0.03 13 1 0.01 0.22 0.02 0.18 0.29 0.23 0.06 0.03 0.04 14 1 0.07 -0.06 0.12 -0.14 -0.03 0.45 0.01 -0.02 0.07 15 6 -0.07 -0.05 0.02 0.15 0.02 -0.01 0.02 0.02 0.00 16 1 0.06 -0.16 0.04 0.22 0.03 -0.06 0.41 -0.20 -0.05 17 1 -0.24 -0.14 -0.02 0.12 0.01 -0.02 -0.34 -0.17 -0.16 18 1 -0.09 0.14 0.01 0.16 0.05 0.08 0.02 0.42 0.20 19 8 0.09 0.00 -0.02 -0.15 -0.01 0.06 -0.01 -0.02 0.02 20 1 0.10 -0.06 -0.03 -0.13 0.09 0.17 0.04 -0.18 0.14 21 8 -0.16 -0.04 -0.19 -0.05 0.01 0.01 0.02 -0.01 0.01 22 8 -0.08 -0.01 0.06 -0.05 0.05 -0.02 0.02 -0.01 -0.01 7 8 9 A A A Frequencies -- 256.2755 274.0253 278.7546 Red. masses -- 1.8265 1.0755 1.1244 Frc consts -- 0.0707 0.0476 0.0515 IR Inten -- 2.7349 29.7397 67.7013 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 0.16 0.08 0.26 0.19 0.13 -0.15 -0.12 -0.10 2 6 0.09 0.02 -0.02 0.00 0.02 0.03 0.04 0.02 -0.01 3 1 -0.11 -0.09 0.20 -0.21 -0.10 0.25 0.23 0.10 -0.19 4 1 0.03 0.02 -0.36 -0.05 -0.04 -0.29 0.08 0.09 0.21 5 6 0.04 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 6 6 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 7 1 0.01 0.14 0.02 -0.01 -0.04 -0.02 0.03 0.03 0.02 8 1 0.02 0.00 -0.13 -0.02 -0.01 0.01 0.00 0.00 -0.01 9 6 -0.01 -0.09 0.09 -0.01 0.00 -0.03 0.00 -0.02 0.04 10 1 0.15 -0.33 0.04 -0.06 0.05 -0.02 0.06 -0.10 0.03 11 1 -0.10 -0.09 0.35 0.00 0.01 -0.09 -0.02 -0.02 0.13 12 6 -0.09 0.01 -0.10 0.01 -0.02 0.02 -0.02 0.01 -0.03 13 1 -0.24 -0.13 -0.14 0.05 0.01 0.03 -0.08 -0.04 -0.04 14 1 -0.03 0.08 -0.27 -0.01 -0.02 0.05 0.00 0.03 -0.09 15 6 0.08 0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.02 16 1 0.07 0.05 -0.01 -0.31 0.19 0.02 0.09 -0.08 -0.02 17 1 0.13 0.04 0.02 0.27 0.16 0.13 -0.10 -0.06 -0.07 18 1 0.10 -0.03 0.03 -0.01 -0.28 -0.14 -0.01 0.10 0.03 19 8 0.03 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.03 -0.02 20 1 -0.02 0.15 -0.10 0.12 -0.43 0.31 0.20 -0.65 0.47 21 8 -0.07 0.05 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 22 8 -0.07 0.00 0.04 0.02 0.01 -0.01 -0.02 0.00 0.01 10 11 12 A A A Frequencies -- 340.8268 353.9905 358.7057 Red. masses -- 3.0554 2.9873 2.4782 Frc consts -- 0.2091 0.2206 0.1879 IR Inten -- 3.7018 3.1609 0.7680 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.03 -0.06 0.06 0.14 0.16 -0.29 0.11 0.18 2 6 -0.06 0.01 -0.03 0.12 0.03 0.12 -0.09 -0.05 0.14 3 1 -0.10 0.07 -0.07 0.31 -0.11 0.15 -0.08 -0.11 0.19 4 1 -0.05 -0.07 -0.02 0.13 0.16 0.26 -0.04 -0.22 0.29 5 6 0.01 0.04 -0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.04 6 6 0.00 -0.05 0.10 -0.04 0.09 -0.12 0.04 -0.13 -0.02 7 1 0.15 -0.23 0.05 -0.17 0.25 -0.07 0.09 -0.23 -0.05 8 1 -0.04 -0.06 0.32 0.02 0.10 -0.31 -0.04 -0.16 0.09 9 6 -0.07 0.03 0.03 -0.06 0.01 -0.06 0.00 -0.11 -0.04 10 1 -0.15 0.27 0.08 -0.18 0.04 -0.06 0.05 -0.19 -0.05 11 1 0.02 0.04 -0.23 0.05 0.04 -0.11 -0.12 -0.14 0.05 12 6 -0.10 -0.17 0.02 -0.06 -0.11 0.02 0.01 0.06 0.00 13 1 -0.19 -0.30 0.00 -0.04 -0.16 0.02 0.07 0.14 0.01 14 1 -0.02 -0.14 -0.13 -0.05 -0.10 -0.01 -0.07 0.06 0.09 15 6 0.19 0.03 0.00 -0.11 0.07 0.02 0.01 0.17 0.03 16 1 0.32 0.05 -0.09 -0.08 0.05 0.02 0.09 0.30 -0.12 17 1 0.23 0.05 -0.07 -0.28 0.00 0.13 -0.07 0.14 0.24 18 1 0.24 0.01 0.22 -0.15 0.27 -0.07 0.01 0.34 0.10 19 8 0.05 0.09 -0.08 0.16 -0.11 0.01 0.06 0.04 -0.11 20 1 0.06 -0.01 -0.08 0.12 -0.09 -0.15 0.08 -0.07 -0.12 21 8 -0.02 -0.13 0.05 -0.02 -0.08 0.05 -0.02 0.06 -0.02 22 8 -0.02 0.15 -0.05 -0.02 0.11 -0.04 -0.02 -0.04 0.02 13 14 15 A A A Frequencies -- 459.9540 476.4456 491.5063 Red. masses -- 3.1889 2.8851 2.7727 Frc consts -- 0.3975 0.3859 0.3946 IR Inten -- 7.3406 9.1435 7.8298 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.18 -0.17 -0.15 0.38 0.12 -0.21 0.00 0.02 2 6 -0.05 0.06 -0.07 -0.07 0.19 0.05 -0.05 -0.07 0.01 3 1 -0.20 0.29 -0.21 0.04 0.04 0.13 -0.26 0.03 0.04 4 1 -0.06 -0.01 -0.17 -0.05 0.21 0.17 -0.02 -0.40 0.03 5 6 0.03 0.09 0.14 -0.05 0.13 -0.08 0.16 0.04 -0.03 6 6 -0.05 -0.07 -0.07 -0.01 -0.06 0.04 0.17 -0.03 -0.06 7 1 -0.22 -0.07 -0.08 0.19 -0.29 -0.02 0.22 -0.04 -0.06 8 1 -0.17 -0.11 -0.13 -0.17 -0.11 0.32 0.15 -0.03 -0.02 9 6 -0.03 -0.14 -0.14 -0.01 -0.04 0.01 0.09 -0.01 0.00 10 1 -0.05 -0.21 -0.16 0.00 -0.04 0.01 0.09 -0.08 -0.02 11 1 -0.10 -0.16 -0.06 -0.04 -0.05 0.00 0.05 -0.03 0.04 12 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.04 -0.05 -0.01 13 1 0.17 0.11 0.04 -0.02 0.04 0.00 0.02 -0.14 -0.03 14 1 -0.16 0.00 0.18 -0.04 0.03 0.02 0.12 -0.07 -0.09 15 6 -0.02 -0.10 0.09 0.04 -0.01 -0.18 -0.07 0.01 -0.10 16 1 -0.05 -0.27 0.26 0.03 -0.17 -0.04 -0.24 -0.09 0.08 17 1 -0.03 -0.12 -0.11 0.09 0.01 -0.45 -0.18 -0.04 -0.06 18 1 -0.03 -0.16 0.00 0.05 -0.16 -0.17 -0.14 0.07 -0.40 19 8 0.19 0.13 0.06 0.07 -0.16 0.12 -0.06 0.05 0.12 20 1 0.18 -0.01 -0.06 0.02 -0.01 -0.03 -0.04 0.21 0.30 21 8 -0.02 0.02 0.01 0.01 0.02 -0.01 -0.08 -0.04 0.04 22 8 -0.03 0.01 0.00 0.01 -0.03 0.01 -0.09 0.11 -0.01 16 17 18 A A A Frequencies -- 578.9648 753.1503 772.4174 Red. masses -- 3.2387 1.4105 2.8051 Frc consts -- 0.6396 0.4714 0.9861 IR Inten -- 7.0614 0.4882 0.6553 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.05 0.01 0.06 -0.09 0.00 -0.13 0.22 -0.01 2 6 -0.02 0.05 0.00 0.04 -0.07 0.01 -0.08 0.18 -0.02 3 1 0.12 -0.04 0.01 0.06 -0.08 0.00 -0.10 0.19 -0.02 4 1 -0.04 0.27 -0.02 0.04 -0.05 0.00 -0.07 0.16 0.01 5 6 -0.12 -0.02 0.01 0.00 0.00 0.00 0.03 -0.01 -0.03 6 6 -0.03 0.00 0.05 -0.05 0.07 0.00 0.15 -0.01 -0.14 7 1 -0.07 -0.07 0.03 0.00 -0.38 -0.12 0.28 -0.23 -0.20 8 1 -0.11 -0.03 0.06 0.02 0.11 0.45 0.27 0.04 0.16 9 6 0.22 -0.04 -0.07 -0.06 0.07 -0.06 -0.04 0.08 0.01 10 1 0.41 -0.19 -0.09 0.12 -0.44 -0.16 -0.10 -0.24 -0.06 11 1 0.21 -0.02 0.17 -0.06 0.12 0.50 -0.11 0.07 0.26 12 6 0.20 -0.02 -0.03 -0.02 0.01 -0.03 -0.02 0.03 0.01 13 1 0.44 0.01 0.00 0.19 0.04 0.00 -0.15 -0.10 -0.01 14 1 0.18 -0.11 0.14 -0.07 -0.05 0.12 0.12 0.01 -0.14 15 6 0.00 -0.02 0.05 0.01 0.01 -0.03 -0.01 -0.09 0.21 16 1 0.10 0.05 -0.07 -0.02 0.01 -0.01 -0.05 -0.11 0.25 17 1 0.11 0.03 0.02 -0.01 0.01 -0.02 -0.07 -0.12 0.28 18 1 0.05 -0.11 0.25 0.00 0.02 -0.06 -0.03 -0.05 0.15 19 8 -0.03 -0.07 -0.07 0.01 0.02 0.02 -0.04 -0.06 -0.08 20 1 -0.04 -0.13 -0.16 0.01 0.03 0.02 -0.04 -0.05 -0.06 21 8 -0.10 -0.02 0.06 0.02 -0.05 0.03 0.01 -0.05 0.01 22 8 -0.13 0.14 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 893.7175 908.2504 935.3327 Red. masses -- 1.8260 2.2119 1.5511 Frc consts -- 0.8593 1.0751 0.7995 IR Inten -- 5.8740 11.5697 1.7236 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.01 -0.03 0.09 -0.14 -0.02 -0.18 0.35 0.07 2 6 -0.01 0.10 0.02 -0.02 -0.01 0.03 0.04 -0.07 -0.09 3 1 -0.19 0.27 -0.04 0.02 0.04 -0.04 0.12 -0.38 0.16 4 1 0.00 -0.08 -0.02 -0.04 0.12 -0.05 0.10 -0.20 0.19 5 6 0.05 -0.05 0.03 -0.08 -0.04 0.03 -0.02 0.07 -0.06 6 6 0.04 -0.05 0.11 -0.01 -0.12 -0.08 0.01 -0.03 0.02 7 1 -0.14 0.33 0.21 -0.20 -0.03 -0.06 0.02 0.14 0.06 8 1 0.20 0.01 -0.29 -0.01 -0.12 -0.21 -0.04 -0.05 -0.14 9 6 -0.04 0.03 -0.04 -0.03 0.08 0.04 -0.01 0.01 0.00 10 1 0.32 0.02 -0.02 -0.07 -0.05 0.01 0.10 0.05 0.02 11 1 -0.28 -0.04 0.07 -0.33 -0.01 0.12 -0.18 -0.04 -0.01 12 6 -0.07 0.07 -0.09 0.10 0.15 0.04 -0.01 0.07 -0.03 13 1 0.34 0.17 -0.03 -0.18 -0.24 -0.03 0.09 0.03 -0.03 14 1 -0.21 -0.06 0.25 0.49 0.10 -0.37 0.02 0.01 0.02 15 6 0.00 -0.01 -0.05 -0.03 0.01 -0.08 -0.04 0.05 0.10 16 1 0.02 0.11 -0.16 0.09 0.13 -0.25 0.05 -0.26 0.31 17 1 0.01 0.00 0.09 0.08 0.06 -0.06 0.08 0.07 -0.37 18 1 0.01 0.06 -0.02 0.02 -0.01 0.12 0.01 -0.27 0.16 19 8 -0.02 -0.03 -0.02 0.05 0.05 0.06 0.00 0.01 0.00 20 1 -0.01 0.03 0.03 0.02 -0.06 -0.10 0.01 -0.02 0.02 21 8 0.02 -0.09 0.05 0.00 -0.10 0.02 0.00 -0.06 0.03 22 8 0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 22 23 24 A A A Frequencies -- 955.5914 1002.8647 1005.5594 Red. masses -- 2.0961 1.5989 1.7666 Frc consts -- 1.1278 0.9474 1.0524 IR Inten -- 17.5677 6.1508 0.6466 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.15 -0.05 0.33 -0.30 0.00 0.10 -0.32 -0.04 2 6 0.08 0.03 0.04 -0.07 -0.07 0.05 0.03 -0.02 0.08 3 1 -0.27 0.32 -0.04 0.22 -0.09 -0.09 -0.12 0.21 -0.07 4 1 0.10 -0.37 -0.05 -0.14 0.45 -0.11 0.01 -0.10 -0.10 5 6 0.09 0.08 0.07 -0.02 0.05 0.03 -0.05 0.05 0.10 6 6 -0.13 -0.02 0.01 0.05 0.03 -0.02 0.13 0.01 -0.02 7 1 -0.26 -0.08 0.00 0.27 0.05 -0.01 0.01 -0.01 -0.03 8 1 -0.22 -0.06 0.02 -0.16 -0.05 0.02 0.27 0.06 -0.02 9 6 -0.01 0.02 0.02 0.03 -0.04 0.00 0.03 0.00 -0.04 10 1 -0.08 -0.01 0.01 0.08 0.12 0.04 -0.04 -0.11 -0.07 11 1 -0.06 0.01 0.04 -0.09 -0.09 -0.15 0.09 0.03 0.03 12 6 0.08 0.03 0.03 -0.06 0.09 -0.04 -0.07 -0.03 0.03 13 1 -0.06 -0.12 0.00 0.00 0.09 -0.03 -0.12 0.01 0.03 14 1 0.23 0.04 -0.16 -0.08 0.05 0.04 -0.12 0.01 0.02 15 6 0.07 0.06 0.02 0.07 0.04 0.01 -0.09 0.08 -0.03 16 1 -0.12 -0.19 0.33 -0.14 -0.12 0.26 0.17 -0.07 -0.05 17 1 -0.10 -0.03 -0.15 -0.13 -0.05 -0.04 0.20 0.20 -0.50 18 1 -0.02 0.05 -0.35 -0.03 0.10 -0.35 0.04 -0.27 0.33 19 8 -0.06 -0.10 -0.11 -0.02 -0.01 -0.03 -0.03 -0.04 -0.03 20 1 -0.06 -0.06 -0.07 -0.03 -0.06 -0.07 -0.05 -0.14 -0.17 21 8 -0.01 -0.01 0.00 0.01 -0.08 0.03 0.00 0.02 -0.01 22 8 0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1058.9754 1086.4621 1097.0121 Red. masses -- 2.2227 1.7694 2.1086 Frc consts -- 1.4686 1.2305 1.4951 IR Inten -- 16.1875 11.1339 15.5527 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.01 -0.02 0.02 -0.26 -0.05 0.06 -0.07 0.00 2 6 0.07 0.01 0.00 0.07 -0.01 0.06 0.00 -0.02 0.01 3 1 -0.15 0.12 0.02 -0.16 0.24 -0.06 0.03 0.00 -0.02 4 1 0.10 -0.31 0.00 0.06 -0.23 -0.10 -0.01 0.06 -0.01 5 6 0.01 0.04 -0.03 -0.05 0.05 -0.06 0.04 0.05 -0.01 6 6 -0.05 0.08 -0.02 -0.02 0.01 -0.10 0.06 0.14 0.11 7 1 0.06 -0.15 -0.08 0.46 0.01 -0.09 0.21 0.15 0.12 8 1 -0.31 -0.01 0.17 -0.24 -0.07 0.08 -0.03 0.11 0.14 9 6 0.14 -0.08 -0.03 -0.07 0.01 0.12 -0.13 -0.12 -0.08 10 1 0.08 0.12 0.00 0.03 0.22 0.17 -0.36 -0.15 -0.10 11 1 0.24 -0.05 -0.18 -0.14 -0.04 -0.09 -0.45 -0.24 -0.16 12 6 -0.11 0.16 0.03 0.05 -0.03 -0.11 0.12 0.03 0.01 13 1 -0.35 0.05 0.00 0.34 0.19 -0.06 0.11 -0.25 -0.02 14 1 -0.11 0.24 -0.09 0.05 -0.21 0.17 0.17 0.13 -0.19 15 6 -0.05 -0.08 0.00 -0.04 -0.03 0.03 -0.04 -0.03 0.00 16 1 0.07 0.17 -0.27 0.04 0.04 -0.07 0.06 0.06 -0.12 17 1 0.07 -0.01 0.24 0.03 0.00 0.07 0.07 0.03 0.06 18 1 0.00 0.01 0.27 0.00 -0.04 0.18 0.01 -0.02 0.22 19 8 0.00 -0.02 0.00 0.01 0.00 0.03 -0.01 -0.03 -0.03 20 1 0.01 0.08 0.10 -0.01 -0.10 -0.13 0.02 0.17 0.23 21 8 0.01 -0.10 0.03 0.01 0.01 0.02 -0.01 -0.01 -0.02 22 8 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1158.1976 1191.1283 1211.0145 Red. masses -- 1.5137 1.7249 2.0792 Frc consts -- 1.1963 1.4419 1.7966 IR Inten -- 75.5633 0.5256 6.1376 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.07 -0.03 0.07 -0.16 -0.02 -0.01 0.21 0.03 2 6 0.06 0.02 -0.02 0.01 -0.03 0.03 0.00 -0.04 -0.08 3 1 -0.13 0.04 0.06 0.01 0.03 -0.03 0.11 -0.29 0.11 4 1 0.09 -0.28 0.03 0.00 -0.04 -0.05 0.06 -0.07 0.18 5 6 -0.13 -0.05 0.00 -0.03 0.10 -0.07 0.00 0.18 0.17 6 6 0.03 0.04 0.04 0.00 -0.06 0.02 0.09 0.00 -0.02 7 1 0.21 0.10 0.06 0.26 0.22 0.10 -0.13 -0.02 -0.02 8 1 0.22 0.12 0.06 -0.31 -0.18 -0.20 -0.22 -0.12 -0.06 9 6 -0.01 -0.05 -0.05 0.02 0.09 -0.08 0.00 0.04 0.01 10 1 -0.04 -0.04 -0.05 0.45 -0.04 -0.08 -0.10 -0.09 -0.03 11 1 0.00 -0.05 -0.05 -0.19 0.04 0.20 -0.22 -0.04 0.00 12 6 0.01 0.02 0.02 -0.04 -0.06 0.12 -0.02 -0.04 -0.03 13 1 0.00 -0.13 0.01 0.09 -0.43 0.09 -0.11 0.21 -0.01 14 1 -0.04 0.14 -0.08 -0.18 0.21 -0.10 0.15 -0.26 0.09 15 6 0.07 0.00 0.00 0.00 -0.04 0.02 0.01 -0.09 -0.05 16 1 -0.11 0.00 0.09 -0.03 0.03 -0.01 -0.04 0.22 -0.27 17 1 -0.12 -0.08 0.06 -0.02 -0.04 0.16 0.03 -0.05 0.29 18 1 -0.01 0.11 -0.28 -0.01 0.03 0.03 0.00 0.23 0.01 19 8 -0.01 0.04 0.06 0.00 -0.01 0.01 -0.04 -0.03 -0.02 20 1 -0.09 -0.43 -0.56 0.00 0.00 0.00 -0.08 -0.23 -0.29 21 8 0.00 -0.01 -0.01 -0.03 0.04 -0.04 0.00 0.02 0.01 22 8 0.00 0.00 0.00 0.03 -0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1253.8319 1276.9711 1296.2821 Red. masses -- 1.4177 11.3562 1.5572 Frc consts -- 1.3131 10.9105 1.5416 IR Inten -- 15.6329 21.4199 14.9993 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.16 0.03 0.07 -0.08 -0.01 0.11 -0.15 -0.01 2 6 -0.02 0.00 -0.04 -0.01 -0.02 0.01 -0.01 -0.02 0.02 3 1 0.02 -0.09 0.04 0.06 -0.04 -0.01 0.12 -0.06 -0.03 4 1 0.01 0.05 0.10 0.00 -0.03 -0.02 -0.01 -0.09 -0.06 5 6 0.05 -0.01 0.12 -0.01 0.10 -0.03 -0.02 0.14 -0.06 6 6 -0.01 0.02 -0.08 0.00 -0.06 0.01 0.01 -0.08 0.03 7 1 0.02 -0.12 -0.11 -0.01 0.10 0.06 -0.17 0.09 0.08 8 1 0.06 0.05 0.12 0.11 -0.02 -0.09 0.32 0.04 -0.11 9 6 -0.03 -0.03 0.08 -0.03 0.03 -0.02 -0.05 -0.01 0.03 10 1 0.17 0.23 0.15 -0.02 0.00 -0.02 -0.38 -0.09 -0.01 11 1 0.06 0.00 -0.03 0.21 0.13 0.14 0.59 0.21 0.11 12 6 0.02 0.02 0.01 -0.07 0.03 0.03 0.04 0.04 -0.05 13 1 0.47 -0.44 0.01 0.24 -0.29 0.03 0.14 0.00 -0.05 14 1 -0.38 0.40 -0.06 0.04 -0.01 -0.04 -0.20 0.23 -0.03 15 6 -0.02 0.00 -0.02 0.01 -0.03 0.00 0.01 -0.04 0.00 16 1 0.05 0.05 -0.11 -0.04 0.03 -0.01 -0.09 0.02 0.02 17 1 0.06 0.04 -0.06 0.00 -0.02 0.12 -0.01 -0.04 0.19 18 1 -0.01 0.01 0.00 0.00 0.05 0.05 0.02 0.09 0.11 19 8 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 -0.02 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 -0.01 21 8 -0.02 -0.01 -0.03 0.56 -0.07 -0.20 -0.04 -0.03 0.02 22 8 0.00 0.00 0.00 -0.53 0.05 0.18 0.02 0.01 -0.01 34 35 36 A A A Frequencies -- 1338.8373 1353.4351 1378.7136 Red. masses -- 1.3493 1.1948 1.7962 Frc consts -- 1.4250 1.2895 2.0117 IR Inten -- 12.5888 2.2013 35.7721 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 0.00 0.05 -0.12 -0.03 0.17 0.08 0.08 2 6 -0.01 0.01 -0.02 0.00 0.00 0.02 -0.06 -0.01 0.02 3 1 0.02 -0.07 0.04 0.08 -0.05 0.01 0.18 0.06 -0.18 4 1 0.01 -0.03 0.07 0.00 -0.08 -0.04 -0.07 0.09 -0.07 5 6 0.01 0.01 0.09 -0.03 0.08 -0.04 0.20 0.00 -0.08 6 6 -0.08 -0.05 -0.02 -0.02 0.01 -0.02 -0.04 0.02 0.03 7 1 0.61 0.26 0.08 -0.33 -0.15 -0.08 -0.10 -0.01 0.02 8 1 0.24 0.08 0.04 0.56 0.25 0.13 -0.07 0.01 0.03 9 6 -0.08 -0.03 -0.06 0.00 -0.05 0.01 -0.05 -0.03 -0.02 10 1 0.29 0.06 -0.02 0.43 0.20 0.09 0.22 0.08 0.01 11 1 0.36 0.13 0.08 -0.25 -0.15 -0.14 0.11 0.03 0.02 12 6 0.01 0.03 0.02 -0.02 0.00 0.03 0.02 0.01 0.01 13 1 -0.15 0.10 0.01 -0.02 -0.07 0.02 -0.11 0.04 0.00 14 1 0.30 -0.15 -0.06 0.17 -0.15 0.01 0.12 -0.05 -0.02 15 6 -0.01 -0.01 0.00 0.01 -0.02 0.01 -0.07 0.00 0.01 16 1 0.04 0.08 -0.11 -0.06 0.01 0.03 0.22 -0.13 -0.04 17 1 0.05 0.02 -0.09 -0.02 -0.03 0.09 0.16 0.10 0.09 18 1 -0.03 0.04 -0.08 0.00 0.04 0.02 -0.02 -0.10 0.09 19 8 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.05 0.02 0.05 20 1 0.02 0.09 0.12 0.01 0.05 0.06 -0.12 -0.45 -0.58 21 8 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1399.4434 1409.4881 1425.3048 Red. masses -- 1.3312 1.3206 1.4256 Frc consts -- 1.5361 1.5457 1.7063 IR Inten -- 23.0081 22.6520 7.4705 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 0.00 0.22 -0.35 -0.17 -0.17 0.19 0.07 2 6 0.01 0.00 0.00 -0.05 0.11 -0.02 0.04 -0.06 0.00 3 1 -0.03 0.03 -0.01 0.23 -0.32 0.22 -0.21 0.16 -0.06 4 1 0.00 0.01 -0.02 0.03 -0.40 0.11 0.00 0.25 -0.02 5 6 -0.01 -0.02 0.00 0.02 -0.04 0.03 -0.04 0.00 0.03 6 6 0.05 0.02 0.01 -0.02 0.00 -0.01 0.07 0.01 -0.01 7 1 -0.12 -0.03 0.00 0.12 0.02 0.00 -0.15 0.01 -0.02 8 1 -0.19 -0.08 -0.01 -0.04 0.00 0.00 -0.14 -0.06 0.06 9 6 -0.01 -0.04 0.00 0.02 0.01 0.00 -0.10 -0.02 -0.01 10 1 -0.06 -0.01 0.00 -0.03 -0.02 -0.01 0.38 0.12 0.04 11 1 0.31 0.07 -0.02 -0.07 -0.02 0.00 0.19 0.08 0.03 12 6 -0.12 0.07 0.01 0.00 -0.01 0.00 0.06 -0.01 0.01 13 1 0.50 -0.37 0.03 -0.01 0.01 0.00 -0.22 0.13 -0.01 14 1 0.49 -0.39 -0.03 -0.02 0.01 0.00 -0.04 0.09 -0.01 15 6 0.01 0.01 -0.02 0.00 0.05 -0.09 0.02 0.04 -0.09 16 1 -0.04 -0.06 0.07 -0.02 -0.29 0.22 -0.11 -0.25 0.24 17 1 -0.05 -0.01 0.07 -0.09 0.02 0.35 -0.16 -0.03 0.38 18 1 0.03 -0.04 0.06 0.10 -0.18 0.26 0.11 -0.17 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 0.06 21 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 22 8 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1429.5497 1482.6929 1484.2621 Red. masses -- 1.4803 1.0808 1.0475 Frc consts -- 1.7824 1.3999 1.3597 IR Inten -- 8.2387 2.6002 0.5782 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.25 0.12 0.03 -0.07 -0.03 0.47 0.19 0.14 2 6 0.02 -0.07 0.00 0.01 0.00 -0.01 -0.04 -0.02 -0.02 3 1 -0.17 0.20 -0.14 -0.13 -0.01 0.08 -0.01 0.21 -0.23 4 1 -0.01 0.28 0.03 0.02 0.07 0.12 0.06 -0.19 0.33 5 6 0.03 0.03 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.11 -0.04 -0.01 0.01 0.02 0.03 0.00 0.01 0.00 7 1 0.28 0.17 0.06 0.06 -0.26 -0.06 0.01 -0.05 -0.01 8 1 0.32 0.13 0.09 0.02 0.01 -0.28 0.00 0.00 -0.06 9 6 0.12 0.02 0.00 0.01 -0.05 -0.05 0.00 -0.01 -0.01 10 1 -0.34 -0.07 -0.04 -0.18 0.55 0.09 -0.04 0.13 0.02 11 1 -0.25 -0.10 0.01 -0.06 0.00 0.58 -0.03 0.00 0.13 12 6 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.14 -0.07 0.01 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 14 1 0.00 -0.05 0.00 0.01 -0.04 0.04 0.00 -0.01 0.01 15 6 -0.01 0.02 -0.07 -0.01 -0.01 0.00 0.03 0.02 0.01 16 1 -0.07 -0.22 0.18 0.06 -0.12 0.05 -0.14 0.25 -0.10 17 1 0.02 0.04 0.28 0.19 0.09 0.06 -0.41 -0.21 -0.12 18 1 0.07 -0.02 0.27 -0.04 0.14 -0.06 0.08 -0.31 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.05 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1496.6961 1498.6362 1502.5351 Red. masses -- 1.0605 1.0730 1.0889 Frc consts -- 1.3997 1.4198 1.4484 IR Inten -- 0.3721 3.9306 6.2468 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.20 -0.10 -0.25 0.05 0.00 0.08 0.00 0.01 2 6 0.02 0.00 -0.03 0.00 0.01 0.03 0.00 0.00 -0.01 3 1 -0.35 -0.06 0.23 0.28 -0.07 -0.07 -0.06 0.03 0.00 4 1 0.05 0.23 0.30 -0.06 -0.09 -0.37 0.02 0.01 0.10 5 6 0.00 0.03 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.01 -0.03 -0.04 -0.01 0.00 0.01 7 1 -0.11 0.16 0.04 -0.12 0.37 0.08 0.05 -0.05 -0.01 8 1 0.03 0.01 0.18 -0.06 -0.03 0.40 0.01 0.00 -0.07 9 6 0.01 0.00 0.00 0.02 -0.02 -0.03 -0.01 0.01 0.01 10 1 -0.05 -0.02 0.00 -0.15 0.29 0.04 0.02 -0.12 -0.02 11 1 0.01 0.00 -0.01 -0.07 -0.01 0.32 0.04 0.02 -0.11 12 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.05 0.06 -0.04 13 1 0.02 -0.02 0.00 -0.10 -0.13 -0.04 -0.37 -0.55 -0.13 14 1 0.00 -0.01 0.01 -0.04 -0.08 0.16 -0.15 -0.25 0.61 15 6 -0.02 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.00 16 1 0.44 -0.05 -0.19 0.04 0.09 -0.08 -0.01 -0.03 0.03 17 1 -0.12 -0.03 0.21 -0.17 -0.08 -0.01 0.06 0.03 0.00 18 1 -0.05 -0.37 -0.33 0.02 -0.18 -0.03 -0.01 0.07 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1515.7175 1518.7828 3041.6083 Red. masses -- 1.0799 1.0881 1.0367 Frc consts -- 1.4617 1.4789 5.6510 IR Inten -- 10.5149 9.0727 16.1523 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.26 0.13 0.37 0.13 0.10 0.05 0.14 -0.33 2 6 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.03 0.00 3 1 0.29 0.12 -0.28 -0.01 0.17 -0.17 0.14 0.22 0.24 4 1 -0.02 -0.25 -0.22 0.05 -0.21 0.26 -0.46 -0.05 0.09 5 6 -0.06 0.01 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.04 -0.02 -0.03 0.00 0.00 0.00 7 1 0.10 -0.22 -0.05 -0.18 0.33 0.07 0.00 0.01 -0.03 8 1 0.05 0.02 -0.24 -0.10 -0.04 0.38 0.00 -0.01 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.07 -0.01 0.01 0.03 0.00 0.00 -0.01 0.05 11 1 -0.01 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 15 6 -0.02 0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.03 16 1 0.42 -0.19 -0.08 0.06 -0.20 0.12 -0.15 -0.21 -0.24 17 1 0.04 0.05 0.30 0.37 0.17 0.04 -0.16 0.32 -0.01 18 1 -0.06 -0.20 -0.33 -0.07 0.33 -0.10 0.50 0.05 -0.10 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.08 0.10 0.02 0.06 0.08 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 49 50 51 A A A Frequencies -- 3045.4678 3052.9890 3061.2387 Red. masses -- 1.0397 1.0593 1.0605 Frc consts -- 5.6816 5.8170 5.8553 IR Inten -- 23.3832 1.8362 23.6157 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.14 0.33 -0.01 -0.04 0.10 0.00 0.01 -0.03 2 6 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 1 -0.14 -0.22 -0.24 -0.05 -0.07 -0.08 -0.01 -0.01 -0.01 4 1 0.45 0.05 -0.08 0.14 0.01 -0.03 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.02 -0.02 -0.06 0.01 -0.01 -0.03 7 1 0.00 0.07 -0.23 -0.01 -0.21 0.70 -0.01 -0.10 0.34 8 1 0.06 -0.15 0.01 -0.16 0.43 -0.03 -0.07 0.17 -0.01 9 6 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.04 -0.04 10 1 -0.01 -0.03 0.13 0.01 0.07 -0.28 -0.02 -0.15 0.59 11 1 -0.03 0.10 -0.01 0.07 -0.20 0.03 -0.21 0.62 -0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 14 1 -0.01 -0.01 -0.01 0.03 0.04 0.03 -0.09 -0.12 -0.08 15 6 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 16 1 -0.13 -0.19 -0.22 -0.05 -0.08 -0.09 0.00 -0.01 -0.01 17 1 -0.14 0.29 -0.01 -0.06 0.12 0.00 0.02 -0.03 0.00 18 1 0.45 0.05 -0.09 0.19 0.02 -0.04 -0.05 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3071.2903 3093.6806 3109.6230 Red. masses -- 1.0590 1.0990 1.1012 Frc consts -- 5.8857 6.1971 6.2736 IR Inten -- 12.4041 1.8350 2.2583 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 -0.01 0.03 0.02 0.08 -0.19 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 3 1 0.00 0.00 0.00 0.01 0.02 0.02 0.12 0.21 0.24 4 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.41 0.04 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.05 0.03 -0.01 0.03 -0.02 7 1 0.00 0.00 0.00 0.01 0.08 -0.30 -0.01 -0.06 0.22 8 1 0.02 -0.05 0.00 -0.22 0.56 -0.02 0.12 -0.32 0.01 9 6 0.00 -0.01 0.02 -0.01 0.05 -0.04 -0.01 0.02 -0.02 10 1 0.01 0.06 -0.24 -0.03 -0.11 0.47 -0.01 -0.04 0.19 11 1 0.00 0.02 0.00 0.16 -0.47 0.04 0.08 -0.23 0.02 12 6 0.04 0.04 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.06 -0.07 0.73 -0.01 -0.01 0.09 0.00 0.00 0.00 14 1 -0.34 -0.42 -0.31 -0.10 -0.12 -0.09 -0.04 -0.05 -0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 0.02 16 1 0.00 0.00 0.01 -0.02 -0.04 -0.04 -0.15 -0.23 -0.27 17 1 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.09 0.21 -0.01 18 1 0.02 0.00 0.00 -0.04 0.00 0.01 -0.41 -0.04 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3115.7353 3117.3672 3131.1998 Red. masses -- 1.1019 1.0994 1.1097 Frc consts -- 6.3023 6.2947 6.4103 IR Inten -- 35.3981 54.6072 18.4391 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.07 -0.18 0.03 0.11 -0.28 0.00 0.00 0.01 2 6 -0.04 -0.02 0.01 -0.05 -0.03 0.01 0.00 0.00 0.00 3 1 0.09 0.16 0.18 0.12 0.21 0.23 0.00 0.00 -0.01 4 1 0.33 0.03 -0.06 0.47 0.04 -0.09 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.03 0.00 0.01 -0.01 0.00 0.01 0.00 7 1 0.01 0.09 -0.32 0.00 -0.02 0.05 0.00 -0.01 0.05 8 1 -0.17 0.45 -0.02 0.02 -0.06 0.00 0.02 -0.04 0.00 9 6 0.01 -0.04 0.03 0.00 0.01 -0.01 0.00 0.01 -0.02 10 1 0.02 0.08 -0.37 0.00 -0.02 0.08 -0.01 -0.04 0.17 11 1 -0.14 0.41 -0.03 0.02 -0.06 0.01 0.02 -0.05 0.00 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.08 13 1 0.00 -0.01 0.04 0.00 0.00 -0.02 -0.07 -0.07 0.65 14 1 0.09 0.11 0.08 -0.02 -0.03 -0.02 0.40 0.49 0.34 15 6 0.02 0.00 0.01 -0.06 0.00 -0.02 0.00 0.01 0.00 16 1 -0.07 -0.10 -0.12 0.16 0.25 0.29 -0.02 -0.02 -0.03 17 1 -0.04 0.10 0.00 0.13 -0.30 0.01 0.04 -0.08 0.00 18 1 -0.17 -0.02 0.04 0.49 0.05 -0.11 0.03 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3132.0059 3137.1664 3884.9969 Red. masses -- 1.1031 1.1027 1.0662 Frc consts -- 6.3752 6.3941 9.4811 IR Inten -- 15.1996 28.1456 18.5095 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.28 0.64 -0.03 -0.09 0.20 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.09 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.24 0.39 0.41 0.09 0.15 0.15 0.00 0.00 0.00 4 1 -0.08 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 -0.03 0.00 -0.02 0.07 0.00 0.00 0.00 11 1 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 -0.01 -0.01 0.06 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.03 0.04 0.03 0.00 0.00 0.00 15 6 -0.01 0.03 0.01 0.01 -0.08 -0.03 0.00 0.00 0.00 16 1 -0.07 -0.10 -0.12 0.26 0.36 0.43 0.00 0.00 0.00 17 1 0.12 -0.24 0.01 -0.31 0.63 -0.03 0.00 0.00 0.00 18 1 0.06 0.01 -0.01 -0.07 -0.02 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.13 -0.22 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 536.578602694.053822794.62981 X 0.99993 0.00503 -0.01059 Y -0.00602 0.99541 -0.09554 Z 0.01006 0.09559 0.99537 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16142 0.03215 0.03099 Rotational constants (GHZ): 3.36342 0.66990 0.64579 Zero-point vibrational energy 500587.7 (Joules/Mol) 119.64334 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.30 82.55 118.69 187.31 274.77 (Kelvin) 355.83 368.72 394.26 401.07 490.37 509.31 516.10 661.77 685.50 707.17 833.00 1083.61 1111.33 1285.86 1306.77 1345.73 1374.88 1442.90 1446.77 1523.63 1563.17 1578.35 1666.39 1713.77 1742.38 1803.98 1837.27 1865.06 1926.29 1947.29 1983.66 2013.48 2027.94 2050.69 2056.80 2133.26 2135.52 2153.41 2156.20 2161.81 2180.78 2185.19 4376.19 4381.74 4392.56 4404.43 4418.90 4451.11 4474.05 4482.84 4485.19 4505.09 4506.25 4513.68 5589.64 Zero-point correction= 0.190664 (Hartree/Particle) Thermal correction to Energy= 0.201779 Thermal correction to Enthalpy= 0.202723 Thermal correction to Gibbs Free Energy= 0.152509 Sum of electronic and zero-point Energies= -461.854248 Sum of electronic and thermal Energies= -461.843134 Sum of electronic and thermal Enthalpies= -461.842189 Sum of electronic and thermal Free Energies= -461.892403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.618 39.680 105.684 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.781 Vibrational 124.840 33.718 33.955 Vibration 1 0.593 1.984 5.917 Vibration 2 0.596 1.975 4.545 Vibration 3 0.600 1.961 3.831 Vibration 4 0.612 1.923 2.943 Vibration 5 0.634 1.852 2.218 Vibration 6 0.661 1.767 1.750 Vibration 7 0.666 1.752 1.687 Vibration 8 0.676 1.721 1.571 Vibration 9 0.679 1.713 1.541 Vibration 10 0.720 1.594 1.208 Vibration 11 0.730 1.567 1.148 Vibration 12 0.734 1.557 1.128 Vibration 13 0.818 1.339 0.766 Vibration 14 0.833 1.302 0.720 Vibration 15 0.847 1.269 0.680 Vibration 16 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.709426D-70 -70.149093 -161.524256 Total V=0 0.354794D+18 17.549976 40.410314 Vib (Bot) 0.816945D-84 -84.087807 -193.619332 Vib (Bot) 1 0.721281D+01 0.858104 1.975858 Vib (Bot) 2 0.360022D+01 0.556329 1.280995 Vib (Bot) 3 0.249539D+01 0.397138 0.914445 Vib (Bot) 4 0.156584D+01 0.194748 0.448423 Vib (Bot) 5 0.104761D+01 0.020200 0.046513 Vib (Bot) 6 0.790167D+00 -0.102281 -0.235511 Vib (Bot) 7 0.759282D+00 -0.119597 -0.275382 Vib (Bot) 8 0.703813D+00 -0.152542 -0.351242 Vib (Bot) 9 0.690169D+00 -0.161044 -0.370818 Vib (Bot) 10 0.544523D+00 -0.263984 -0.607845 Vib (Bot) 11 0.519844D+00 -0.284127 -0.654226 Vib (Bot) 12 0.511418D+00 -0.291224 -0.670569 Vib (Bot) 13 0.369808D+00 -0.432024 -0.994772 Vib (Bot) 14 0.352098D+00 -0.453336 -1.043846 Vib (Bot) 15 0.336899D+00 -0.472501 -1.087973 Vib (Bot) 16 0.263470D+00 -0.579268 -1.333814 Vib (V=0) 0.408566D+04 3.611262 8.315238 Vib (V=0) 1 0.773012D+01 0.888186 2.045124 Vib (V=0) 2 0.413477D+01 0.616452 1.419432 Vib (V=0) 3 0.304499D+01 0.483586 1.113497 Vib (V=0) 4 0.214373D+01 0.331171 0.762549 Vib (V=0) 5 0.166081D+01 0.220321 0.507308 Vib (V=0) 6 0.143507D+01 0.156874 0.361216 Vib (V=0) 7 0.140913D+01 0.148950 0.342969 Vib (V=0) 8 0.136334D+01 0.134604 0.309936 Vib (V=0) 9 0.135225D+01 0.131058 0.301771 Vib (V=0) 10 0.123926D+01 0.093162 0.214514 Vib (V=0) 11 0.122128D+01 0.086814 0.199896 Vib (V=0) 12 0.121523D+01 0.084657 0.194930 Vib (V=0) 13 0.112190D+01 0.049954 0.115022 Vib (V=0) 14 0.111153D+01 0.045923 0.105740 Vib (V=0) 15 0.110291D+01 0.042540 0.097952 Vib (V=0) 16 0.106517D+01 0.027419 0.063134 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.719496D+06 5.857028 13.486306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001073 -0.000001217 0.000004031 2 6 0.000004631 -0.000015681 -0.000013256 3 1 -0.000000249 0.000006038 0.000002314 4 1 0.000002051 0.000001764 0.000001207 5 6 0.000027445 0.000041283 0.000060043 6 6 -0.000010108 -0.000008347 -0.000001802 7 1 0.000002338 -0.000001229 -0.000000596 8 1 -0.000002171 0.000000100 -0.000000034 9 6 0.000005566 0.000004897 -0.000005260 10 1 -0.000000888 -0.000000124 0.000002464 11 1 -0.000004165 0.000000989 0.000004999 12 6 -0.000029469 0.000060350 -0.000019957 13 1 0.000001431 -0.000010192 0.000005273 14 1 -0.000003318 -0.000008812 0.000005929 15 6 -0.000003882 -0.000003893 -0.000020386 16 1 0.000000213 0.000001009 0.000003944 17 1 0.000001080 0.000002798 0.000000774 18 1 0.000001954 0.000001178 0.000004154 19 8 -0.000030575 -0.000025756 -0.000047652 20 1 0.000008888 -0.000005755 0.000005383 21 8 0.000091099 -0.000038024 -0.000011946 22 8 -0.000060798 -0.000001374 0.000020372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091099 RMS 0.000021521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063631 RMS 0.000010135 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00088 0.00186 0.00208 0.00269 0.00293 Eigenvalues --- 0.00342 0.00472 0.03361 0.03742 0.03815 Eigenvalues --- 0.03872 0.04437 0.04499 0.04509 0.04570 Eigenvalues --- 0.04586 0.04698 0.06010 0.06563 0.06865 Eigenvalues --- 0.07176 0.07635 0.09246 0.10151 0.12091 Eigenvalues --- 0.12336 0.12425 0.13066 0.13226 0.13405 Eigenvalues --- 0.14298 0.14413 0.16562 0.18148 0.19017 Eigenvalues --- 0.19701 0.21082 0.23412 0.26926 0.27726 Eigenvalues --- 0.27976 0.28892 0.29830 0.31712 0.33284 Eigenvalues --- 0.33458 0.33634 0.33716 0.33806 0.33850 Eigenvalues --- 0.34070 0.34139 0.34318 0.34562 0.34630 Eigenvalues --- 0.34792 0.34882 0.37625 0.53959 0.54331 Angle between quadratic step and forces= 78.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038520 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 0.00000 0.00000 -0.00002 -0.00002 2.05983 R2 2.06022 0.00001 0.00000 0.00002 0.00002 2.06024 R3 2.06338 0.00000 0.00000 -0.00002 -0.00002 2.06337 R4 2.88605 -0.00001 0.00000 -0.00005 -0.00005 2.88600 R5 2.89190 -0.00001 0.00000 -0.00004 -0.00004 2.89186 R6 2.88567 -0.00001 0.00000 -0.00009 -0.00009 2.88558 R7 2.69886 0.00006 0.00000 0.00023 0.00023 2.69908 R8 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R9 2.06178 0.00000 0.00000 -0.00001 -0.00001 2.06177 R10 2.88084 0.00000 0.00000 0.00002 0.00002 2.88086 R11 2.06317 0.00000 0.00000 0.00001 0.00001 2.06318 R12 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R13 2.85690 0.00000 0.00000 -0.00003 -0.00003 2.85686 R14 2.06034 -0.00001 0.00000 -0.00004 -0.00004 2.06030 R15 2.05895 -0.00001 0.00000 -0.00002 -0.00002 2.05893 R16 2.73643 0.00005 0.00000 0.00025 0.00025 2.73669 R17 2.05983 0.00000 0.00000 0.00001 0.00001 2.05985 R18 2.05899 0.00000 0.00000 -0.00001 -0.00001 2.05898 R19 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R20 1.81090 -0.00001 0.00000 -0.00001 -0.00001 1.81089 R21 2.45690 -0.00006 0.00000 -0.00016 -0.00016 2.45674 A1 1.90011 0.00000 0.00000 -0.00001 -0.00001 1.90010 A2 1.88936 0.00000 0.00000 -0.00002 -0.00002 1.88934 A3 1.92630 0.00000 0.00000 -0.00002 -0.00002 1.92628 A4 1.87409 0.00000 0.00000 -0.00001 -0.00001 1.87408 A5 1.94999 0.00000 0.00000 0.00005 0.00005 1.95004 A6 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A7 1.95277 0.00000 0.00000 0.00003 0.00003 1.95280 A8 1.93156 0.00000 0.00000 0.00008 0.00008 1.93164 A9 1.90839 0.00000 0.00000 -0.00011 -0.00011 1.90828 A10 1.95034 0.00000 0.00000 0.00002 0.00002 1.95036 A11 1.80737 0.00000 0.00000 -0.00004 -0.00004 1.80733 A12 1.90897 0.00000 0.00000 0.00001 0.00001 1.90898 A13 1.87536 0.00000 0.00000 0.00002 0.00002 1.87537 A14 1.87846 0.00000 0.00000 0.00002 0.00002 1.87848 A15 2.01826 -0.00001 0.00000 -0.00004 -0.00004 2.01821 A16 1.86131 0.00000 0.00000 0.00000 0.00000 1.86131 A17 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A18 1.91649 0.00000 0.00000 0.00001 0.00001 1.91651 A19 1.93950 0.00000 0.00000 -0.00002 -0.00002 1.93948 A20 1.92873 0.00000 0.00000 0.00001 0.00001 1.92874 A21 1.96883 0.00000 0.00000 0.00002 0.00002 1.96884 A22 1.86281 0.00000 0.00000 -0.00005 -0.00005 1.86276 A23 1.89314 0.00000 0.00000 -0.00001 -0.00001 1.89313 A24 1.86627 0.00000 0.00000 0.00005 0.00005 1.86632 A25 1.96277 0.00000 0.00000 0.00010 0.00010 1.96287 A26 1.95898 0.00000 0.00000 0.00001 0.00001 1.95899 A27 1.88573 0.00001 0.00000 -0.00002 -0.00002 1.88571 A28 1.90980 0.00001 0.00000 0.00013 0.00013 1.90992 A29 1.87307 -0.00001 0.00000 -0.00012 -0.00012 1.87295 A30 1.86891 -0.00001 0.00000 -0.00012 -0.00012 1.86880 A31 1.95068 0.00000 0.00000 -0.00003 -0.00003 1.95065 A32 1.92512 0.00000 0.00000 0.00002 0.00002 1.92514 A33 1.92295 0.00001 0.00000 0.00008 0.00008 1.92303 A34 1.89835 0.00000 0.00000 -0.00004 -0.00004 1.89832 A35 1.87325 0.00000 0.00000 -0.00007 -0.00007 1.87318 A36 1.89180 0.00000 0.00000 0.00004 0.00004 1.89184 A37 1.89669 0.00000 0.00000 -0.00006 -0.00006 1.89663 A38 1.95020 0.00002 0.00000 0.00008 0.00008 1.95028 D1 0.94207 0.00000 0.00000 -0.00002 -0.00002 0.94205 D2 3.12950 0.00000 0.00000 0.00009 0.00009 3.12959 D3 -1.04975 0.00000 0.00000 0.00008 0.00008 -1.04967 D4 -1.17475 0.00000 0.00000 -0.00002 -0.00002 -1.17477 D5 1.01269 0.00000 0.00000 0.00008 0.00008 1.01277 D6 3.11662 0.00000 0.00000 0.00007 0.00007 3.11669 D7 3.02723 0.00000 0.00000 -0.00005 -0.00005 3.02718 D8 -1.06853 0.00000 0.00000 0.00005 0.00005 -1.06847 D9 1.03540 0.00000 0.00000 0.00005 0.00005 1.03545 D10 -1.09905 0.00000 0.00000 -0.00013 -0.00013 -1.09919 D11 -3.09772 0.00000 0.00000 -0.00015 -0.00015 -3.09787 D12 1.03604 0.00000 0.00000 -0.00015 -0.00015 1.03589 D13 3.00710 0.00000 0.00000 -0.00028 -0.00028 3.00682 D14 1.00842 0.00000 0.00000 -0.00029 -0.00029 1.00813 D15 -1.14100 0.00000 0.00000 -0.00029 -0.00029 -1.14129 D16 0.95427 0.00000 0.00000 -0.00027 -0.00027 0.95400 D17 -1.04440 0.00000 0.00000 -0.00029 -0.00029 -1.04469 D18 3.08936 0.00000 0.00000 -0.00029 -0.00029 3.08907 D19 -1.03348 0.00000 0.00000 -0.00019 -0.00019 -1.03367 D20 3.13547 0.00000 0.00000 -0.00013 -0.00013 3.13534 D21 1.04759 0.00000 0.00000 -0.00024 -0.00024 1.04735 D22 1.15532 0.00000 0.00000 -0.00007 -0.00007 1.15524 D23 -0.95891 0.00000 0.00000 -0.00002 -0.00002 -0.95893 D24 -3.04679 0.00000 0.00000 -0.00013 -0.00013 -3.04692 D25 -3.13707 0.00000 0.00000 -0.00011 -0.00011 -3.13718 D26 1.03188 0.00000 0.00000 -0.00005 -0.00005 1.03183 D27 -1.05600 0.00000 0.00000 -0.00016 -0.00016 -1.05616 D28 -1.09503 -0.00001 0.00000 -0.00215 -0.00215 -1.09718 D29 3.10412 0.00000 0.00000 -0.00211 -0.00211 3.10201 D30 1.02263 0.00000 0.00000 -0.00211 -0.00211 1.02052 D31 0.97350 0.00000 0.00000 0.00028 0.00028 0.97378 D32 -1.09115 0.00000 0.00000 0.00035 0.00035 -1.09081 D33 3.10393 0.00000 0.00000 0.00027 0.00027 3.10419 D34 3.09149 0.00000 0.00000 0.00027 0.00027 3.09176 D35 1.02684 0.00000 0.00000 0.00034 0.00034 1.02718 D36 -1.06127 0.00000 0.00000 0.00026 0.00026 -1.06101 D37 -1.15575 0.00000 0.00000 0.00028 0.00028 -1.15547 D38 3.06279 0.00000 0.00000 0.00034 0.00034 3.06313 D39 0.97468 0.00000 0.00000 0.00026 0.00026 0.97494 D40 0.87082 0.00000 0.00000 -0.00024 -0.00024 0.87058 D41 3.03334 0.00000 0.00000 0.00002 0.00002 3.03336 D42 -1.19319 0.00000 0.00000 -0.00014 -0.00014 -1.19332 D43 3.02714 0.00000 0.00000 -0.00027 -0.00027 3.02687 D44 -1.09352 0.00000 0.00000 -0.00001 -0.00001 -1.09353 D45 0.96313 0.00000 0.00000 -0.00016 -0.00016 0.96297 D46 -1.25299 0.00000 0.00000 -0.00030 -0.00030 -1.25329 D47 0.90953 0.00000 0.00000 -0.00004 -0.00004 0.90949 D48 2.96619 0.00000 0.00000 -0.00020 -0.00020 2.96599 D49 3.08057 0.00000 0.00000 -0.00120 -0.00120 3.07937 D50 0.96006 0.00000 0.00000 -0.00125 -0.00125 0.95882 D51 -1.08898 0.00000 0.00000 -0.00127 -0.00127 -1.09026 Item Value Threshold Converged? 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Job cpu time: 6 days 14 hours 16 minutes 30.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 10:58:42 2018.