Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496739/Gau-23960.inp" -scrdir="/scratch/9496739/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 23991. 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-r028-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; ---- M028 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -3.19978 -1.40286 0.24584 6 -3.07894 -0.36563 -0.09279 1 -3.42095 -0.31615 -1.13185 1 -3.72718 0.27321 0.51483 6 -1.61748 0.08973 0.03551 6 -0.70092 -0.88473 -0.74251 1 -1.09427 -0.98002 -1.76276 1 -0.80536 -1.88055 -0.28681 6 0.79247 -0.5294 -0.85231 1 0.92518 0.43227 -1.35876 1 1.27545 -1.28418 -1.48535 6 1.54135 -0.48606 0.47641 1 1.23798 0.33913 1.1197 1 1.46208 -1.43021 1.0241 6 -1.46415 1.53853 -0.43413 1 -1.65394 1.61969 -1.50946 1 -0.45852 1.91497 -0.23024 1 -2.17532 2.17947 0.09481 8 -1.24554 0.1054 1.43431 1 -1.54858 -0.7149 1.84699 8 2.98068 -0.35568 0.23343 8 3.30851 0.88471 -0.0955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0978 estimate D2E/DX2 ! ! R2 R(2,3) 1.095 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5361 estimate D2E/DX2 ! ! R5 R(5,6) 1.5476 estimate D2E/DX2 ! ! R6 R(5,15) 1.5307 estimate D2E/DX2 ! ! R7 R(5,19) 1.4475 estimate D2E/DX2 ! ! R8 R(6,7) 1.0976 estimate D2E/DX2 ! ! R9 R(6,8) 1.1001 estimate D2E/DX2 ! ! R10 R(6,9) 1.539 estimate D2E/DX2 ! ! R11 R(9,10) 1.0949 estimate D2E/DX2 ! ! R12 R(9,11) 1.0971 estimate D2E/DX2 ! ! R13 R(9,12) 1.5258 estimate D2E/DX2 ! ! R14 R(12,13) 1.0894 estimate D2E/DX2 ! ! R15 R(12,14) 1.0944 estimate D2E/DX2 ! ! R16 R(12,21) 1.4655 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.093 estimate D2E/DX2 ! ! R19 R(15,18) 1.0938 estimate D2E/DX2 ! ! R20 R(19,20) 0.967 estimate D2E/DX2 ! ! R21 R(21,22) 1.3245 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5189 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3667 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0417 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3892 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2855 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1298 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5617 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.5025 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.1712 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4824 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9049 estimate D2E/DX2 ! ! A12 A(15,5,19) 105.0999 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.0431 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7887 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.723 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.8093 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.5462 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.3089 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.6945 estimate D2E/DX2 ! ! A20 A(6,9,11) 108.0296 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.8776 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.4984 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.5624 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.8145 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.5195 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.0705 estimate D2E/DX2 ! ! A27 A(9,12,21) 109.8878 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.7426 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.699 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.348 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7387 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1567 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9455 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4906 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5895 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8309 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.827 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5669 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.7558 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.7628 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.6465 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.9809 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.5005 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.6168 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.7942 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.7244 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.392 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 52.2889 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -61.6291 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 174.2521 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -71.0323 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 175.0497 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 50.9309 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 172.2435 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 58.3254 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -65.7933 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.522 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.8029 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.4799 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.2721 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.4029 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.2741 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.8303 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.1552 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.1677 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 46.095 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -74.0966 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 164.6422 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -60.0748 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -176.3198 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 63.3107 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 62.1427 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -54.1023 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -174.4718 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 176.5702 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 60.3253 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -60.0442 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -68.4649 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 56.5642 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 170.8693 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 56.0502 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -178.9208 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -64.6157 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 171.0472 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -63.9238 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 50.3813 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 77.2352 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -46.8827 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -162.9956 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 -3.199775 -1.402864 0.245841 2 6 0 -3.078936 -0.365630 -0.092791 3 1 0 -3.420953 -0.316147 -1.131850 4 1 0 -3.727181 0.273212 0.514829 5 6 0 -1.617480 0.089732 0.035511 6 6 0 -0.700923 -0.884725 -0.742511 7 1 0 -1.094267 -0.980016 -1.762757 8 1 0 -0.805356 -1.880552 -0.286808 9 6 0 0.792472 -0.529404 -0.852314 10 1 0 0.925182 0.432270 -1.358757 11 1 0 1.275449 -1.284176 -1.485346 12 6 0 1.541352 -0.486058 0.476408 13 1 0 1.237983 0.339130 1.119703 14 1 0 1.462083 -1.430214 1.024104 15 6 0 -1.464147 1.538529 -0.434130 16 1 0 -1.653937 1.619694 -1.509464 17 1 0 -0.458516 1.914967 -0.230244 18 1 0 -2.175323 2.179472 0.094814 19 8 0 -1.245536 0.105404 1.434306 20 1 0 -1.548578 -0.714895 1.846991 21 8 0 2.980675 -0.355682 0.233432 22 8 0 3.308506 0.884710 -0.095500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097783 0.000000 3 H 1.768589 1.095020 0.000000 4 H 1.777566 1.094323 1.775576 0.000000 5 C 2.185346 1.536122 2.186318 2.171232 0.000000 6 C 2.736708 2.519234 2.805963 3.475624 1.547566 7 H 2.940481 2.665552 2.500447 3.700029 2.156822 8 H 2.499028 2.738941 3.162721 3.717309 2.155332 9 C 4.231656 3.948607 4.228069 4.789628 2.641861 10 H 4.791422 4.274608 4.415938 5.017978 2.920008 11 H 4.799867 4.663004 4.808142 5.608250 3.545373 12 C 4.834458 4.656775 5.219179 5.323101 3.241010 13 H 4.846842 4.539011 5.215799 5.002307 3.064529 14 H 4.726453 4.796003 5.452827 5.485388 3.573690 15 C 3.482321 2.519896 2.784910 2.760955 1.530714 16 H 3.821854 2.824729 2.648097 3.195171 2.174640 17 H 4.330030 3.476581 3.816647 3.732916 2.178372 18 H 3.729000 2.707260 3.047033 2.493693 2.163728 19 O 2.739776 2.432129 3.390472 2.651822 1.447486 20 H 2.400715 2.495343 3.540944 2.738124 1.983339 21 O 6.268549 6.068394 6.545716 6.743146 4.623916 22 O 6.907042 6.508669 6.913877 7.088535 4.991442 6 7 8 9 10 6 C 0.000000 7 H 1.097589 0.000000 8 H 1.100110 1.752958 0.000000 9 C 1.539006 2.142835 2.167591 0.000000 10 H 2.181388 2.497187 3.081068 1.094949 0.000000 11 H 2.148816 2.405208 2.474249 1.097122 1.756388 12 C 2.583118 3.493471 2.834458 1.525845 2.142620 13 H 2.953814 3.935494 3.328738 2.200382 2.499857 14 H 2.845537 3.808438 2.657550 2.186500 3.071667 15 C 2.559252 2.871433 3.485086 3.089264 2.790634 16 H 2.787215 2.671307 3.803511 3.321955 2.843333 17 H 2.856476 3.336720 3.811753 2.815474 2.320895 18 H 3.502038 3.821206 4.301888 4.128301 3.844309 19 O 2.452650 3.379679 2.664585 3.128113 3.552472 20 H 2.729997 3.647872 2.542486 3.577872 4.208598 21 O 3.845324 4.580362 4.114597 2.448930 2.716797 22 O 4.430016 5.063730 4.960558 2.983775 2.735097 11 12 13 14 15 11 H 0.000000 12 C 2.134520 0.000000 13 H 3.069659 1.089402 0.000000 14 H 2.520615 1.094388 1.786040 0.000000 15 C 4.071622 3.736450 3.339830 4.416187 0.000000 16 H 4.124845 4.311351 4.112854 5.042865 1.094966 17 H 3.849212 3.203709 2.680248 4.056147 1.092963 18 H 5.138248 4.589590 4.010974 5.208084 1.093783 19 O 4.100081 3.005685 2.514253 3.139680 2.364887 20 H 4.404961 3.387998 3.066731 3.202016 3.207579 21 O 2.593086 1.465499 2.074901 2.021362 4.877511 22 O 3.281624 2.308445 2.461999 3.165701 4.829117 16 17 18 19 20 16 H 0.000000 17 H 1.775562 0.000000 18 H 1.777330 1.767216 0.000000 19 O 3.335513 2.581597 2.638276 0.000000 20 H 4.089890 3.524105 3.440973 0.966971 0.000000 21 O 5.330987 4.147153 5.747220 4.417642 4.821487 22 O 5.212038 3.907690 5.637819 4.866921 5.470217 21 22 21 O 0.000000 22 O 1.324478 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 -3.199775 -1.402864 0.245841 2 6 0 -3.078936 -0.365630 -0.092791 3 1 0 -3.420953 -0.316147 -1.131850 4 1 0 -3.727181 0.273212 0.514829 5 6 0 -1.617480 0.089732 0.035511 6 6 0 -0.700923 -0.884725 -0.742511 7 1 0 -1.094267 -0.980016 -1.762757 8 1 0 -0.805356 -1.880552 -0.286808 9 6 0 0.792472 -0.529404 -0.852314 10 1 0 0.925182 0.432270 -1.358757 11 1 0 1.275449 -1.284176 -1.485346 12 6 0 1.541352 -0.486058 0.476408 13 1 0 1.237983 0.339130 1.119703 14 1 0 1.462083 -1.430214 1.024104 15 6 0 -1.464147 1.538529 -0.434130 16 1 0 -1.653937 1.619694 -1.509464 17 1 0 -0.458516 1.914967 -0.230244 18 1 0 -2.175323 2.179472 0.094814 19 8 0 -1.245536 0.105404 1.434306 20 1 0 -1.548578 -0.714895 1.846991 21 8 0 2.980675 -0.355682 0.233432 22 8 0 3.308506 0.884710 -0.095500 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2802059 0.7442247 0.7315803 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 487.8809771260 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 = 487.8658067292 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-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) = -462.044163228 A.U. after 18 cycles NFock= 18 Conv=0.96D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.36517 -19.31711 -19.26010 -10.35970 -10.34529 Alpha occ. eigenvalues -- -10.29996 -10.29918 -10.28852 -10.28092 -1.28422 Alpha occ. eigenvalues -- -1.13060 -0.97883 -0.91307 -0.86316 -0.80080 Alpha occ. eigenvalues -- -0.77946 -0.71292 -0.66940 -0.60698 -0.60045 Alpha occ. eigenvalues -- -0.58588 -0.57430 -0.55964 -0.54942 -0.51493 Alpha occ. eigenvalues -- -0.50622 -0.49265 -0.47488 -0.46266 -0.45927 Alpha occ. eigenvalues -- -0.45013 -0.44015 -0.43280 -0.41079 -0.37070 Alpha occ. eigenvalues -- -0.36130 -0.35862 Alpha virt. eigenvalues -- 0.02301 0.03450 0.03507 0.04076 0.05279 Alpha virt. eigenvalues -- 0.05354 0.05500 0.05811 0.06222 0.07680 Alpha virt. eigenvalues -- 0.07756 0.08017 0.08746 0.09778 0.10698 Alpha virt. eigenvalues -- 0.11012 0.11168 0.11511 0.12034 0.12251 Alpha virt. eigenvalues -- 0.12946 0.13562 0.13744 0.13931 0.14231 Alpha virt. eigenvalues -- 0.14549 0.15003 0.15339 0.15605 0.15620 Alpha virt. eigenvalues -- 0.16785 0.17057 0.17854 0.18721 0.19161 Alpha virt. eigenvalues -- 0.19215 0.19963 0.20535 0.21319 0.21798 Alpha virt. eigenvalues -- 0.22320 0.22684 0.22757 0.23169 0.23672 Alpha virt. eigenvalues -- 0.23913 0.24163 0.24889 0.25309 0.25626 Alpha virt. eigenvalues -- 0.26368 0.26775 0.27336 0.27712 0.28344 Alpha virt. eigenvalues -- 0.28725 0.28850 0.29597 0.29650 0.30476 Alpha virt. eigenvalues -- 0.30815 0.31279 0.31747 0.32490 0.33290 Alpha virt. eigenvalues -- 0.33643 0.34033 0.34403 0.35059 0.35526 Alpha virt. eigenvalues -- 0.35827 0.36565 0.36687 0.36862 0.37736 Alpha virt. eigenvalues -- 0.37964 0.38505 0.38912 0.39114 0.39474 Alpha virt. eigenvalues -- 0.39635 0.40137 0.40728 0.41097 0.41251 Alpha virt. eigenvalues -- 0.42269 0.42718 0.43315 0.43836 0.44014 Alpha virt. eigenvalues -- 0.45190 0.45519 0.45597 0.45893 0.46253 Alpha virt. eigenvalues -- 0.46819 0.46838 0.47367 0.47907 0.48569 Alpha virt. eigenvalues -- 0.49062 0.49661 0.50394 0.50869 0.51319 Alpha virt. eigenvalues -- 0.52201 0.52507 0.53039 0.53212 0.53588 Alpha virt. eigenvalues -- 0.54206 0.54653 0.54951 0.55383 0.55621 Alpha virt. eigenvalues -- 0.56405 0.57460 0.57699 0.58407 0.58680 Alpha virt. eigenvalues -- 0.59448 0.59621 0.60102 0.60617 0.61626 Alpha virt. eigenvalues -- 0.62183 0.62337 0.63026 0.63380 0.64001 Alpha virt. eigenvalues -- 0.64868 0.65406 0.65694 0.66639 0.67763 Alpha virt. eigenvalues -- 0.68250 0.69577 0.69985 0.70588 0.71321 Alpha virt. eigenvalues -- 0.72585 0.73162 0.73309 0.74005 0.75040 Alpha virt. eigenvalues -- 0.75255 0.75788 0.76050 0.76594 0.77048 Alpha virt. eigenvalues -- 0.77570 0.78286 0.79923 0.80186 0.81075 Alpha virt. eigenvalues -- 0.81597 0.82195 0.82621 0.83237 0.83465 Alpha virt. eigenvalues -- 0.84200 0.84355 0.85345 0.85776 0.86026 Alpha virt. eigenvalues -- 0.86563 0.87785 0.88405 0.88702 0.89067 Alpha virt. eigenvalues -- 0.89655 0.90464 0.90809 0.91220 0.91666 Alpha virt. eigenvalues -- 0.92651 0.93025 0.93618 0.94286 0.94961 Alpha virt. eigenvalues -- 0.95116 0.95214 0.95864 0.96433 0.97178 Alpha virt. eigenvalues -- 0.97664 0.98402 0.99450 0.99810 1.00098 Alpha virt. eigenvalues -- 1.01177 1.01741 1.02074 1.02996 1.03560 Alpha virt. eigenvalues -- 1.03813 1.05105 1.05225 1.05704 1.06780 Alpha virt. eigenvalues -- 1.07546 1.08367 1.09104 1.09501 1.10101 Alpha virt. eigenvalues -- 1.11099 1.11267 1.11808 1.12922 1.13035 Alpha virt. eigenvalues -- 1.13668 1.14249 1.14570 1.15249 1.16448 Alpha virt. eigenvalues -- 1.17214 1.18122 1.19371 1.19725 1.20387 Alpha virt. eigenvalues -- 1.21512 1.22118 1.22158 1.23176 1.24129 Alpha virt. eigenvalues -- 1.24859 1.25757 1.26450 1.26493 1.27541 Alpha virt. eigenvalues -- 1.28085 1.28528 1.29503 1.29936 1.30533 Alpha virt. eigenvalues -- 1.31961 1.32346 1.32640 1.33639 1.35109 Alpha virt. eigenvalues -- 1.35243 1.35983 1.37159 1.38022 1.38413 Alpha virt. eigenvalues -- 1.38932 1.40267 1.41351 1.41900 1.42480 Alpha virt. eigenvalues -- 1.42756 1.44013 1.44220 1.45545 1.45829 Alpha virt. eigenvalues -- 1.46087 1.47790 1.48124 1.49117 1.50062 Alpha virt. eigenvalues -- 1.50636 1.51449 1.51722 1.52608 1.53737 Alpha virt. eigenvalues -- 1.54499 1.55148 1.55836 1.57008 1.57241 Alpha virt. eigenvalues -- 1.57491 1.58237 1.59015 1.59776 1.60000 Alpha virt. eigenvalues -- 1.60798 1.60898 1.61422 1.62361 1.62956 Alpha virt. eigenvalues -- 1.63511 1.63928 1.64998 1.65901 1.66291 Alpha virt. eigenvalues -- 1.66422 1.67426 1.68451 1.69195 1.69513 Alpha virt. eigenvalues -- 1.70309 1.70772 1.71000 1.71531 1.72967 Alpha virt. eigenvalues -- 1.73635 1.74366 1.75157 1.75689 1.76846 Alpha virt. eigenvalues -- 1.77177 1.77928 1.79427 1.79457 1.80158 Alpha virt. eigenvalues -- 1.80280 1.81626 1.82400 1.83629 1.83962 Alpha virt. eigenvalues -- 1.84786 1.86014 1.86533 1.87142 1.87938 Alpha virt. eigenvalues -- 1.88416 1.90574 1.91050 1.91488 1.92648 Alpha virt. eigenvalues -- 1.93063 1.93882 1.94888 1.95630 1.96095 Alpha virt. eigenvalues -- 1.96985 1.97413 1.98802 2.00540 2.00692 Alpha virt. eigenvalues -- 2.01038 2.02261 2.02489 2.03597 2.05133 Alpha virt. eigenvalues -- 2.06693 2.07321 2.08048 2.08683 2.09996 Alpha virt. eigenvalues -- 2.11045 2.11808 2.12740 2.13353 2.14057 Alpha virt. eigenvalues -- 2.14395 2.15740 2.16937 2.17821 2.18124 Alpha virt. eigenvalues -- 2.19457 2.21223 2.21760 2.22194 2.22455 Alpha virt. eigenvalues -- 2.23034 2.24667 2.25366 2.26711 2.28576 Alpha virt. eigenvalues -- 2.29300 2.29662 2.30043 2.31307 2.31982 Alpha virt. eigenvalues -- 2.33418 2.33853 2.35206 2.35528 2.37781 Alpha virt. eigenvalues -- 2.39382 2.41313 2.42450 2.43458 2.45079 Alpha virt. eigenvalues -- 2.46213 2.48449 2.48981 2.51000 2.52311 Alpha virt. eigenvalues -- 2.55114 2.56108 2.57443 2.58210 2.60339 Alpha virt. eigenvalues -- 2.61918 2.62673 2.67728 2.67953 2.69168 Alpha virt. eigenvalues -- 2.70209 2.71219 2.74729 2.76505 2.79217 Alpha virt. eigenvalues -- 2.81068 2.82445 2.84234 2.86969 2.87937 Alpha virt. eigenvalues -- 2.90665 2.92185 2.92742 2.96081 2.97452 Alpha virt. eigenvalues -- 3.00313 3.01091 3.03618 3.05022 3.06900 Alpha virt. eigenvalues -- 3.09688 3.11145 3.13769 3.16033 3.18905 Alpha virt. eigenvalues -- 3.20925 3.22309 3.26009 3.27797 3.28731 Alpha virt. eigenvalues -- 3.30205 3.31819 3.33086 3.34313 3.34622 Alpha virt. eigenvalues -- 3.35645 3.36112 3.37469 3.38196 3.41622 Alpha virt. eigenvalues -- 3.42592 3.43523 3.45635 3.46980 3.47613 Alpha virt. eigenvalues -- 3.48407 3.50741 3.51955 3.53086 3.54172 Alpha virt. eigenvalues -- 3.55048 3.55748 3.56759 3.57009 3.57135 Alpha virt. eigenvalues -- 3.60347 3.60770 3.61184 3.62388 3.62892 Alpha virt. eigenvalues -- 3.65020 3.65886 3.66446 3.68404 3.68935 Alpha virt. eigenvalues -- 3.70985 3.71419 3.73144 3.73583 3.74463 Alpha virt. eigenvalues -- 3.74717 3.75722 3.77521 3.78141 3.79104 Alpha virt. eigenvalues -- 3.80214 3.80931 3.81695 3.82681 3.84336 Alpha virt. eigenvalues -- 3.85336 3.86462 3.87843 3.88921 3.90333 Alpha virt. eigenvalues -- 3.91272 3.92422 3.93046 3.94034 3.96073 Alpha virt. eigenvalues -- 3.96367 3.98310 3.99632 3.99966 4.00865 Alpha virt. eigenvalues -- 4.01153 4.03088 4.03929 4.05906 4.06519 Alpha virt. eigenvalues -- 4.09217 4.10229 4.10490 4.11693 4.12641 Alpha virt. eigenvalues -- 4.13160 4.14086 4.15639 4.17775 4.18452 Alpha virt. eigenvalues -- 4.19534 4.21818 4.22811 4.23998 4.24885 Alpha virt. eigenvalues -- 4.27493 4.29469 4.30711 4.31791 4.32677 Alpha virt. eigenvalues -- 4.33415 4.35531 4.35984 4.39422 4.39742 Alpha virt. eigenvalues -- 4.41366 4.42121 4.42603 4.44271 4.46041 Alpha virt. eigenvalues -- 4.47047 4.47260 4.50802 4.52159 4.52439 Alpha virt. eigenvalues -- 4.53425 4.54977 4.56662 4.58179 4.58650 Alpha virt. eigenvalues -- 4.59292 4.61172 4.63416 4.64109 4.65370 Alpha virt. eigenvalues -- 4.65615 4.67258 4.68429 4.71051 4.71774 Alpha virt. eigenvalues -- 4.73233 4.74175 4.76031 4.77217 4.79454 Alpha virt. eigenvalues -- 4.81767 4.83199 4.84042 4.84681 4.87193 Alpha virt. eigenvalues -- 4.87887 4.89450 4.91072 4.92609 4.94012 Alpha virt. eigenvalues -- 4.95237 4.95433 4.99401 5.00321 5.02316 Alpha virt. eigenvalues -- 5.03585 5.05207 5.06929 5.07122 5.09297 Alpha virt. eigenvalues -- 5.10002 5.10814 5.13031 5.14192 5.14989 Alpha virt. eigenvalues -- 5.15635 5.18315 5.19041 5.21169 5.22176 Alpha virt. eigenvalues -- 5.23407 5.23858 5.24646 5.25089 5.27929 Alpha virt. eigenvalues -- 5.30082 5.32118 5.34320 5.35986 5.36168 Alpha virt. eigenvalues -- 5.37892 5.38571 5.41663 5.42609 5.43299 Alpha virt. eigenvalues -- 5.44424 5.47314 5.49302 5.50247 5.53407 Alpha virt. eigenvalues -- 5.54893 5.57550 5.60329 5.61075 5.63049 Alpha virt. eigenvalues -- 5.64082 5.66794 5.67102 5.75650 5.78043 Alpha virt. eigenvalues -- 5.79416 5.82990 5.84933 5.87065 5.87712 Alpha virt. eigenvalues -- 5.89109 5.90666 5.92224 5.95306 5.97412 Alpha virt. eigenvalues -- 5.98526 5.98755 6.02916 6.05690 6.07351 Alpha virt. eigenvalues -- 6.11638 6.13710 6.18986 6.20657 6.20961 Alpha virt. eigenvalues -- 6.26913 6.33497 6.36981 6.44362 6.46581 Alpha virt. eigenvalues -- 6.49545 6.53829 6.57372 6.57978 6.59412 Alpha virt. eigenvalues -- 6.61104 6.63408 6.65710 6.67252 6.71189 Alpha virt. eigenvalues -- 6.72361 6.75506 6.75734 6.76994 6.77182 Alpha virt. eigenvalues -- 6.86292 6.87782 6.91040 6.94618 7.02256 Alpha virt. eigenvalues -- 7.03205 7.07324 7.13834 7.16983 7.18867 Alpha virt. eigenvalues -- 7.21274 7.25768 7.31159 7.38312 7.42361 Alpha virt. eigenvalues -- 7.52384 7.67220 7.76841 7.88060 7.94820 Alpha virt. eigenvalues -- 8.23004 8.35362 13.16051 14.50450 16.63274 Alpha virt. eigenvalues -- 17.14548 17.30275 17.50072 18.04875 18.38931 Alpha virt. eigenvalues -- 19.22281 Beta occ. eigenvalues -- -19.35637 -19.30017 -19.26010 -10.35970 -10.34561 Beta occ. eigenvalues -- -10.29997 -10.29890 -10.28852 -10.28092 -1.25561 Beta occ. eigenvalues -- -1.13059 -0.94927 -0.90927 -0.85734 -0.80076 Beta occ. eigenvalues -- -0.77276 -0.70844 -0.66843 -0.59742 -0.59211 Beta occ. eigenvalues -- -0.57607 -0.56031 -0.55369 -0.53014 -0.50647 Beta occ. eigenvalues -- -0.49518 -0.48765 -0.47348 -0.45893 -0.45606 Beta occ. eigenvalues -- -0.44047 -0.43400 -0.42404 -0.41008 -0.36637 Beta occ. eigenvalues -- -0.34417 Beta virt. eigenvalues -- -0.02790 0.02307 0.03463 0.03513 0.04099 Beta virt. eigenvalues -- 0.05287 0.05368 0.05497 0.05873 0.06298 Beta virt. eigenvalues -- 0.07695 0.07792 0.08130 0.08799 0.09799 Beta virt. eigenvalues -- 0.10706 0.11036 0.11183 0.11515 0.12079 Beta virt. eigenvalues -- 0.12300 0.12965 0.13609 0.13772 0.14167 Beta virt. eigenvalues -- 0.14236 0.14581 0.15078 0.15342 0.15637 Beta virt. eigenvalues -- 0.15835 0.16840 0.17079 0.17870 0.18866 Beta virt. eigenvalues -- 0.19265 0.19304 0.20068 0.20560 0.21421 Beta virt. eigenvalues -- 0.21837 0.22280 0.22712 0.23204 0.23449 Beta virt. eigenvalues -- 0.23740 0.23984 0.24433 0.24957 0.25504 Beta virt. eigenvalues -- 0.25673 0.26690 0.26829 0.27357 0.27723 Beta virt. eigenvalues -- 0.28432 0.28802 0.28939 0.29707 0.29722 Beta virt. eigenvalues -- 0.30516 0.30846 0.31410 0.31760 0.32556 Beta virt. eigenvalues -- 0.33345 0.33670 0.34053 0.34452 0.35089 Beta virt. eigenvalues -- 0.35558 0.35863 0.36601 0.36716 0.36872 Beta virt. eigenvalues -- 0.37742 0.37995 0.38571 0.38936 0.39127 Beta virt. eigenvalues -- 0.39483 0.39653 0.40183 0.40757 0.41106 Beta virt. eigenvalues -- 0.41269 0.42318 0.42746 0.43337 0.43872 Beta virt. eigenvalues -- 0.44057 0.45204 0.45564 0.45680 0.45915 Beta virt. eigenvalues -- 0.46279 0.46847 0.46851 0.47422 0.47937 Beta virt. eigenvalues -- 0.48590 0.49078 0.49667 0.50408 0.50891 Beta virt. eigenvalues -- 0.51330 0.52222 0.52593 0.53077 0.53236 Beta virt. eigenvalues -- 0.53600 0.54226 0.54664 0.54960 0.55393 Beta virt. eigenvalues -- 0.55637 0.56437 0.57491 0.57724 0.58408 Beta virt. eigenvalues -- 0.58716 0.59478 0.59710 0.60125 0.60645 Beta virt. eigenvalues -- 0.61715 0.62244 0.62361 0.63050 0.63409 Beta virt. eigenvalues -- 0.64056 0.64908 0.65396 0.65798 0.66731 Beta virt. eigenvalues -- 0.67806 0.68303 0.69621 0.70037 0.70650 Beta virt. eigenvalues -- 0.71380 0.72625 0.73175 0.73417 0.74039 Beta virt. eigenvalues -- 0.75095 0.75453 0.75837 0.76097 0.76631 Beta virt. eigenvalues -- 0.77137 0.77685 0.78412 0.80108 0.80275 Beta virt. eigenvalues -- 0.81233 0.81662 0.82482 0.82705 0.83285 Beta virt. eigenvalues -- 0.83648 0.84294 0.84398 0.85475 0.85809 Beta virt. eigenvalues -- 0.86207 0.86601 0.87809 0.88448 0.88752 Beta virt. eigenvalues -- 0.89116 0.89821 0.90508 0.90911 0.91337 Beta virt. eigenvalues -- 0.91721 0.92743 0.93147 0.93660 0.94341 Beta virt. eigenvalues -- 0.94994 0.95146 0.95385 0.95923 0.96496 Beta virt. eigenvalues -- 0.97232 0.97749 0.98439 0.99536 0.99828 Beta virt. eigenvalues -- 1.00185 1.01214 1.01771 1.02115 1.03107 Beta virt. eigenvalues -- 1.03663 1.03880 1.05154 1.05363 1.05839 Beta virt. eigenvalues -- 1.06824 1.07614 1.08464 1.09232 1.09641 Beta virt. eigenvalues -- 1.10105 1.11158 1.11385 1.11855 1.13069 Beta virt. eigenvalues -- 1.13182 1.13736 1.14374 1.14651 1.15283 Beta virt. eigenvalues -- 1.16519 1.17248 1.18164 1.19404 1.19740 Beta virt. eigenvalues -- 1.20410 1.21541 1.22155 1.22172 1.23244 Beta virt. eigenvalues -- 1.24152 1.24928 1.25800 1.26504 1.26530 Beta virt. eigenvalues -- 1.27558 1.28080 1.28547 1.29552 1.30065 Beta virt. eigenvalues -- 1.30620 1.32030 1.32411 1.32731 1.33677 Beta virt. eigenvalues -- 1.35164 1.35457 1.36029 1.37322 1.38088 Beta virt. eigenvalues -- 1.38505 1.38997 1.40306 1.41407 1.41974 Beta virt. eigenvalues -- 1.42520 1.42836 1.44026 1.44271 1.45561 Beta virt. eigenvalues -- 1.45887 1.46103 1.47844 1.48162 1.49184 Beta virt. eigenvalues -- 1.50110 1.50672 1.51533 1.51986 1.52664 Beta virt. eigenvalues -- 1.53800 1.54536 1.55243 1.55887 1.57063 Beta virt. eigenvalues -- 1.57299 1.57582 1.58337 1.59030 1.59822 Beta virt. eigenvalues -- 1.60029 1.60847 1.60958 1.61458 1.62382 Beta virt. eigenvalues -- 1.63020 1.63542 1.63982 1.65024 1.65988 Beta virt. eigenvalues -- 1.66338 1.66497 1.67463 1.68486 1.69246 Beta virt. eigenvalues -- 1.69556 1.70351 1.70837 1.71084 1.71572 Beta virt. eigenvalues -- 1.73017 1.73687 1.74436 1.75233 1.75725 Beta virt. eigenvalues -- 1.76956 1.77266 1.78059 1.79460 1.79500 Beta virt. eigenvalues -- 1.80207 1.80303 1.81715 1.82495 1.83705 Beta virt. eigenvalues -- 1.83994 1.84947 1.86132 1.86560 1.87254 Beta virt. eigenvalues -- 1.87978 1.88499 1.90696 1.91105 1.91544 Beta virt. eigenvalues -- 1.92867 1.93226 1.94009 1.95061 1.95710 Beta virt. eigenvalues -- 1.96153 1.97078 1.97759 1.98909 2.00641 Beta virt. eigenvalues -- 2.00794 2.01432 2.02480 2.02816 2.03659 Beta virt. eigenvalues -- 2.05204 2.06738 2.07409 2.08301 2.09024 Beta virt. eigenvalues -- 2.10132 2.11314 2.12039 2.13243 2.13752 Beta virt. eigenvalues -- 2.14628 2.14981 2.15901 2.17288 2.18215 Beta virt. eigenvalues -- 2.18762 2.19688 2.21432 2.21851 2.22327 Beta virt. eigenvalues -- 2.22632 2.23637 2.25049 2.25699 2.27222 Beta virt. eigenvalues -- 2.28767 2.29411 2.29965 2.30163 2.31489 Beta virt. eigenvalues -- 2.32186 2.33797 2.34310 2.35555 2.35843 Beta virt. eigenvalues -- 2.38119 2.39679 2.41428 2.42564 2.43634 Beta virt. eigenvalues -- 2.45248 2.46329 2.48618 2.49444 2.51199 Beta virt. eigenvalues -- 2.52482 2.55408 2.56305 2.57783 2.58308 Beta virt. eigenvalues -- 2.60693 2.62100 2.62753 2.67876 2.68195 Beta virt. eigenvalues -- 2.69309 2.70291 2.71387 2.75135 2.76945 Beta virt. eigenvalues -- 2.79482 2.81327 2.82551 2.84479 2.87202 Beta virt. eigenvalues -- 2.88285 2.90768 2.92393 2.93165 2.96493 Beta virt. eigenvalues -- 2.97618 3.00476 3.01685 3.03746 3.05137 Beta virt. eigenvalues -- 3.07014 3.09791 3.11179 3.13798 3.16727 Beta virt. eigenvalues -- 3.20127 3.21288 3.22506 3.26127 3.28031 Beta virt. eigenvalues -- 3.29013 3.30339 3.31915 3.33155 3.34391 Beta virt. eigenvalues -- 3.34820 3.35736 3.36224 3.37637 3.38317 Beta virt. eigenvalues -- 3.41874 3.42604 3.43558 3.45696 3.47018 Beta virt. eigenvalues -- 3.47683 3.48515 3.50824 3.51986 3.53105 Beta virt. eigenvalues -- 3.54257 3.55072 3.55779 3.56802 3.57035 Beta virt. eigenvalues -- 3.57147 3.60382 3.60802 3.61212 3.62431 Beta virt. eigenvalues -- 3.62918 3.65051 3.65914 3.66467 3.68468 Beta virt. eigenvalues -- 3.68976 3.70999 3.71432 3.73193 3.73609 Beta virt. eigenvalues -- 3.74545 3.74740 3.75785 3.77610 3.78272 Beta virt. eigenvalues -- 3.79180 3.80229 3.80979 3.81724 3.82707 Beta virt. eigenvalues -- 3.84362 3.85367 3.86512 3.87883 3.88958 Beta virt. eigenvalues -- 3.90377 3.91290 3.92472 3.93080 3.94079 Beta virt. eigenvalues -- 3.96160 3.96407 3.98453 3.99656 4.00048 Beta virt. eigenvalues -- 4.00896 4.01203 4.03250 4.03952 4.05941 Beta virt. eigenvalues -- 4.06572 4.09348 4.10286 4.10560 4.11742 Beta virt. eigenvalues -- 4.12699 4.13256 4.14238 4.15670 4.17856 Beta virt. eigenvalues -- 4.18625 4.19574 4.21984 4.22953 4.24145 Beta virt. eigenvalues -- 4.25035 4.27616 4.29588 4.31038 4.32613 Beta virt. eigenvalues -- 4.33524 4.33951 4.35836 4.36113 4.39516 Beta virt. eigenvalues -- 4.40239 4.41484 4.42628 4.43706 4.44447 Beta virt. eigenvalues -- 4.46165 4.47209 4.47452 4.51005 4.52292 Beta virt. eigenvalues -- 4.52615 4.53478 4.55201 4.56947 4.58365 Beta virt. eigenvalues -- 4.59059 4.59527 4.61373 4.63551 4.64233 Beta virt. eigenvalues -- 4.65488 4.65828 4.67298 4.68596 4.71124 Beta virt. eigenvalues -- 4.71920 4.73307 4.74300 4.76412 4.77240 Beta virt. eigenvalues -- 4.79773 4.81890 4.83270 4.84355 4.84757 Beta virt. eigenvalues -- 4.87229 4.87945 4.89525 4.91102 4.92659 Beta virt. eigenvalues -- 4.94053 4.95254 4.95501 4.99440 5.00376 Beta virt. eigenvalues -- 5.02401 5.03657 5.05300 5.06961 5.07203 Beta virt. eigenvalues -- 5.09338 5.10075 5.10914 5.13092 5.14242 Beta virt. eigenvalues -- 5.15011 5.15657 5.18373 5.19075 5.21205 Beta virt. eigenvalues -- 5.22206 5.23456 5.23879 5.24726 5.25129 Beta virt. eigenvalues -- 5.27978 5.30125 5.32157 5.34342 5.36025 Beta virt. eigenvalues -- 5.36184 5.37927 5.38614 5.41685 5.42646 Beta virt. eigenvalues -- 5.43353 5.44455 5.47356 5.49356 5.50302 Beta virt. eigenvalues -- 5.53442 5.55007 5.57557 5.60478 5.61189 Beta virt. eigenvalues -- 5.63063 5.64108 5.66947 5.67583 5.75711 Beta virt. eigenvalues -- 5.78361 5.79438 5.83098 5.85104 5.87285 Beta virt. eigenvalues -- 5.88369 5.89354 5.91308 5.93147 5.95767 Beta virt. eigenvalues -- 5.97563 5.98632 5.99412 6.03110 6.06036 Beta virt. eigenvalues -- 6.07579 6.12143 6.14016 6.20272 6.23051 Beta virt. eigenvalues -- 6.24376 6.30135 6.34152 6.37365 6.46407 Beta virt. eigenvalues -- 6.48957 6.49951 6.54548 6.57514 6.59393 Beta virt. eigenvalues -- 6.59783 6.63061 6.63535 6.66029 6.68785 Beta virt. eigenvalues -- 6.71346 6.72637 6.75969 6.77005 6.81915 Beta virt. eigenvalues -- 6.82356 6.86666 6.89251 6.94358 6.97553 Beta virt. eigenvalues -- 7.02292 7.03234 7.11604 7.15529 7.17054 Beta virt. eigenvalues -- 7.19997 7.24189 7.25816 7.32608 7.38651 Beta virt. eigenvalues -- 7.45132 7.52406 7.67282 7.77819 7.89277 Beta virt. eigenvalues -- 7.94866 8.24010 8.35367 13.19034 14.51869 Beta virt. eigenvalues -- 16.63283 17.14567 17.30282 17.50070 18.04877 Beta virt. eigenvalues -- 18.38930 19.22284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367417 0.465238 0.019896 -0.000544 -0.057961 -0.014524 2 C 0.465238 7.159857 0.499930 0.441339 -0.456461 -0.069547 3 H 0.019896 0.499930 0.354286 0.006386 -0.056594 -0.031111 4 H -0.000544 0.441339 0.006386 0.371958 -0.018202 0.003488 5 C -0.057961 -0.456461 -0.056594 -0.018202 5.611189 -0.037611 6 C -0.014524 -0.069547 -0.031111 0.003488 -0.037611 6.221749 7 H -0.013071 -0.054064 -0.017218 0.000442 -0.021064 0.415886 8 H -0.029251 -0.159181 -0.013451 -0.005920 -0.117280 0.419751 9 C 0.005556 0.021257 0.008542 -0.002447 0.081999 -0.060403 10 H -0.000246 -0.005698 0.000179 -0.000554 -0.015274 0.025585 11 H 0.001603 0.018784 0.002356 0.000546 0.000203 -0.236612 12 C 0.001349 -0.006697 -0.000272 0.000793 0.005527 0.059801 13 H -0.000485 0.002086 0.000705 0.000516 0.015733 -0.034170 14 H -0.000032 -0.000979 -0.000224 0.000010 -0.015693 0.021763 15 C -0.002653 -0.199019 -0.017530 -0.050765 -0.607338 -0.002183 16 H -0.003491 -0.046071 -0.004952 -0.004101 -0.053520 -0.005894 17 H 0.001468 0.030668 0.004149 -0.003893 -0.050604 -0.066925 18 H 0.000322 -0.059193 -0.009502 -0.009904 -0.097416 0.024639 19 O 0.008095 -0.001455 -0.003085 -0.011508 -0.514741 0.074831 20 H 0.005111 -0.019980 -0.001987 0.003466 0.018524 0.048349 21 O 0.000094 0.000971 0.000021 0.000007 -0.003177 0.011423 22 O -0.000140 -0.000898 -0.000086 -0.000007 -0.009886 0.014374 7 8 9 10 11 12 1 H -0.013071 -0.029251 0.005556 -0.000246 0.001603 0.001349 2 C -0.054064 -0.159181 0.021257 -0.005698 0.018784 -0.006697 3 H -0.017218 -0.013451 0.008542 0.000179 0.002356 -0.000272 4 H 0.000442 -0.005920 -0.002447 -0.000554 0.000546 0.000793 5 C -0.021064 -0.117280 0.081999 -0.015274 0.000203 0.005527 6 C 0.415886 0.419751 -0.060403 0.025585 -0.236612 0.059801 7 H 0.680577 0.003529 -0.157502 -0.001014 -0.091402 0.001269 8 H 0.003529 0.655125 -0.127887 0.002135 -0.049713 -0.014505 9 C -0.157502 -0.127887 5.812887 0.380976 0.467446 -0.070470 10 H -0.001014 0.002135 0.380976 0.482406 -0.066784 0.060626 11 H -0.091402 -0.049713 0.467446 -0.066784 0.840029 -0.104605 12 C 0.001269 -0.014505 -0.070470 0.060626 -0.104605 5.868360 13 H -0.001338 0.005190 0.036752 -0.032204 0.017112 0.270930 14 H 0.003612 -0.027458 -0.018401 0.018657 -0.037574 0.336789 15 C -0.003183 0.071730 -0.033358 0.004233 0.001076 -0.036124 16 H 0.006923 0.010363 -0.003726 -0.001254 -0.002159 -0.001128 17 H -0.008539 -0.000337 -0.001814 -0.008204 0.002746 0.002857 18 H 0.003377 0.003958 0.003390 0.005747 -0.000987 -0.001205 19 O 0.005749 0.021915 -0.031086 -0.000795 0.000550 -0.025472 20 H -0.003523 0.003236 0.001366 0.000353 -0.000060 0.011876 21 O 0.000707 0.002819 0.012809 -0.000087 -0.005007 -0.083183 22 O 0.003078 -0.001170 0.017156 -0.009583 -0.018827 -0.075886 13 14 15 16 17 18 1 H -0.000485 -0.000032 -0.002653 -0.003491 0.001468 0.000322 2 C 0.002086 -0.000979 -0.199019 -0.046071 0.030668 -0.059193 3 H 0.000705 -0.000224 -0.017530 -0.004952 0.004149 -0.009502 4 H 0.000516 0.000010 -0.050765 -0.004101 -0.003893 -0.009904 5 C 0.015733 -0.015693 -0.607338 -0.053520 -0.050604 -0.097416 6 C -0.034170 0.021763 -0.002183 -0.005894 -0.066925 0.024639 7 H -0.001338 0.003612 -0.003183 0.006923 -0.008539 0.003377 8 H 0.005190 -0.027458 0.071730 0.010363 -0.000337 0.003958 9 C 0.036752 -0.018401 -0.033358 -0.003726 -0.001814 0.003390 10 H -0.032204 0.018657 0.004233 -0.001254 -0.008204 0.005747 11 H 0.017112 -0.037574 0.001076 -0.002159 0.002746 -0.000987 12 C 0.270930 0.336789 -0.036124 -0.001128 0.002857 -0.001205 13 H 0.502214 -0.100316 -0.008792 -0.000507 0.002056 -0.004626 14 H -0.100316 0.522688 -0.002283 0.000552 -0.001031 0.000241 15 C -0.008792 -0.002283 6.875202 0.429445 0.349703 0.556943 16 H -0.000507 0.000552 0.429445 0.343055 -0.007125 0.016942 17 H 0.002056 -0.001031 0.349703 -0.007125 0.448323 -0.051031 18 H -0.004626 0.000241 0.556943 0.016942 -0.051031 0.471775 19 O 0.028145 0.004340 0.072167 0.000119 0.046879 -0.017489 20 H -0.001541 -0.000666 -0.017702 0.000967 -0.007714 0.004092 21 O -0.052149 0.061677 0.004739 0.000387 -0.002262 0.000023 22 O 0.010011 0.005028 0.001454 0.000884 0.000745 0.000355 19 20 21 22 1 H 0.008095 0.005111 0.000094 -0.000140 2 C -0.001455 -0.019980 0.000971 -0.000898 3 H -0.003085 -0.001987 0.000021 -0.000086 4 H -0.011508 0.003466 0.000007 -0.000007 5 C -0.514741 0.018524 -0.003177 -0.009886 6 C 0.074831 0.048349 0.011423 0.014374 7 H 0.005749 -0.003523 0.000707 0.003078 8 H 0.021915 0.003236 0.002819 -0.001170 9 C -0.031086 0.001366 0.012809 0.017156 10 H -0.000795 0.000353 -0.000087 -0.009583 11 H 0.000550 -0.000060 -0.005007 -0.018827 12 C -0.025472 0.011876 -0.083183 -0.075886 13 H 0.028145 -0.001541 -0.052149 0.010011 14 H 0.004340 -0.000666 0.061677 0.005028 15 C 0.072167 -0.017702 0.004739 0.001454 16 H 0.000119 0.000967 0.000387 0.000884 17 H 0.046879 -0.007714 -0.002262 0.000745 18 H -0.017489 0.004092 0.000023 0.000355 19 O 9.085779 0.081191 -0.001135 0.002405 20 H 0.081191 0.773989 0.000070 -0.000236 21 O -0.001135 0.000070 8.508521 -0.223659 22 O 0.002405 -0.000236 -0.223659 8.631040 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003618 0.007253 0.002562 -0.001194 -0.006964 -0.003131 2 C 0.007253 0.028059 0.007535 -0.003297 -0.026106 -0.007911 3 H 0.002562 0.007535 0.003394 -0.001302 -0.007837 -0.003216 4 H -0.001194 -0.003297 -0.001302 0.001086 0.003042 0.001770 5 C -0.006964 -0.026106 -0.007837 0.003042 0.022691 0.007690 6 C -0.003131 -0.007911 -0.003216 0.001770 0.007690 0.061794 7 H -0.003994 -0.015418 -0.004240 0.000600 0.016270 0.022620 8 H -0.003757 -0.014049 -0.002949 0.000299 0.018205 0.016539 9 C 0.002285 0.007824 0.001953 -0.000127 -0.016011 0.008493 10 H 0.000346 0.002380 0.000578 -0.000055 -0.001066 -0.000851 11 H 0.000538 0.005248 0.000993 0.000013 -0.005428 -0.078890 12 C 0.000296 0.002868 0.000405 -0.000047 0.001990 -0.007015 13 H -0.000167 -0.001196 -0.000209 0.000019 0.000347 0.003154 14 H 0.000159 0.001331 0.000175 0.000013 -0.002624 -0.008140 15 C 0.001031 0.002437 0.001431 -0.000514 -0.000347 -0.009463 16 H -0.000165 -0.001426 -0.000359 0.000078 0.000058 0.001139 17 H 0.000126 0.000717 0.000126 -0.000133 0.002022 -0.001683 18 H 0.000190 0.002000 0.000546 0.000150 -0.001775 -0.000731 19 O 0.000820 0.001573 0.000287 -0.000324 -0.002870 -0.001999 20 H 0.000067 0.000303 0.000090 0.000007 -0.000192 -0.000184 21 O 0.000002 -0.000037 0.000018 -0.000005 0.000460 -0.007144 22 O -0.000001 -0.000026 -0.000047 0.000011 -0.001177 0.008441 7 8 9 10 11 12 1 H -0.003994 -0.003757 0.002285 0.000346 0.000538 0.000296 2 C -0.015418 -0.014049 0.007824 0.002380 0.005248 0.002868 3 H -0.004240 -0.002949 0.001953 0.000578 0.000993 0.000405 4 H 0.000600 0.000299 -0.000127 -0.000055 0.000013 -0.000047 5 C 0.016270 0.018205 -0.016011 -0.001066 -0.005428 0.001990 6 C 0.022620 0.016539 0.008493 -0.000851 -0.078890 -0.007015 7 H 0.042089 0.023255 -0.038707 -0.007411 -0.025661 -0.003901 8 H 0.023255 0.033592 -0.031566 -0.002466 -0.026103 -0.005489 9 C -0.038707 -0.031566 0.081750 0.002406 -0.008110 -0.006487 10 H -0.007411 -0.002466 0.002406 0.002860 0.002961 -0.001874 11 H -0.025661 -0.026103 -0.008110 0.002961 0.111402 0.012007 12 C -0.003901 -0.005489 -0.006487 -0.001874 0.012007 -0.034596 13 H 0.001832 0.002292 -0.002070 0.002246 -0.007347 0.011679 14 H -0.002057 -0.003920 0.001532 -0.000429 0.008671 0.009971 15 C -0.002149 -0.002533 0.009729 0.001160 0.003082 0.000790 16 H 0.000655 0.000578 -0.000339 -0.000442 -0.000500 -0.000268 17 H -0.000917 -0.001124 0.001334 0.000627 0.001297 0.000523 18 H -0.000757 -0.000413 -0.000310 0.000070 0.000331 0.000027 19 O -0.000612 0.000353 0.002636 0.000730 -0.000662 0.002397 20 H -0.000395 -0.000702 0.000379 0.000046 0.000307 -0.000049 21 O -0.001253 -0.000783 -0.015098 -0.002095 0.029311 -0.011558 22 O 0.001092 0.000519 0.001562 0.001930 -0.015851 0.016004 13 14 15 16 17 18 1 H -0.000167 0.000159 0.001031 -0.000165 0.000126 0.000190 2 C -0.001196 0.001331 0.002437 -0.001426 0.000717 0.002000 3 H -0.000209 0.000175 0.001431 -0.000359 0.000126 0.000546 4 H 0.000019 0.000013 -0.000514 0.000078 -0.000133 0.000150 5 C 0.000347 -0.002624 -0.000347 0.000058 0.002022 -0.001775 6 C 0.003154 -0.008140 -0.009463 0.001139 -0.001683 -0.000731 7 H 0.001832 -0.002057 -0.002149 0.000655 -0.000917 -0.000757 8 H 0.002292 -0.003920 -0.002533 0.000578 -0.001124 -0.000413 9 C -0.002070 0.001532 0.009729 -0.000339 0.001334 -0.000310 10 H 0.002246 -0.000429 0.001160 -0.000442 0.000627 0.000070 11 H -0.007347 0.008671 0.003082 -0.000500 0.001297 0.000331 12 C 0.011679 0.009971 0.000790 -0.000268 0.000523 0.000027 13 H -0.005977 0.000877 -0.000377 0.000220 -0.000646 -0.000014 14 H 0.000877 0.001036 0.000342 -0.000079 0.000345 0.000023 15 C -0.000377 0.000342 -0.002604 0.000769 -0.001991 0.000447 16 H 0.000220 -0.000079 0.000769 0.000295 0.000314 -0.000687 17 H -0.000646 0.000345 -0.001991 0.000314 -0.002231 0.001395 18 H -0.000014 0.000023 0.000447 -0.000687 0.001395 -0.000962 19 O -0.001663 -0.000040 -0.001362 0.000136 -0.000453 0.000572 20 H 0.000151 0.000152 0.000147 -0.000013 0.000060 -0.000031 21 O 0.001713 -0.005099 0.000062 0.000003 -0.000032 -0.000013 22 O -0.007938 0.002071 -0.000025 0.000029 0.000475 -0.000057 19 20 21 22 1 H 0.000820 0.000067 0.000002 -0.000001 2 C 0.001573 0.000303 -0.000037 -0.000026 3 H 0.000287 0.000090 0.000018 -0.000047 4 H -0.000324 0.000007 -0.000005 0.000011 5 C -0.002870 -0.000192 0.000460 -0.001177 6 C -0.001999 -0.000184 -0.007144 0.008441 7 H -0.000612 -0.000395 -0.001253 0.001092 8 H 0.000353 -0.000702 -0.000783 0.000519 9 C 0.002636 0.000379 -0.015098 0.001562 10 H 0.000730 0.000046 -0.002095 0.001930 11 H -0.000662 0.000307 0.029311 -0.015851 12 C 0.002397 -0.000049 -0.011558 0.016004 13 H -0.001663 0.000151 0.001713 -0.007938 14 H -0.000040 0.000152 -0.005099 0.002071 15 C -0.001362 0.000147 0.000062 -0.000025 16 H 0.000136 -0.000013 0.000003 0.000029 17 H -0.000453 0.000060 -0.000032 0.000475 18 H 0.000572 -0.000031 -0.000013 -0.000057 19 O 0.000683 -0.000019 -0.000026 -0.000131 20 H -0.000019 -0.000029 -0.000026 0.000011 21 O -0.000026 -0.000026 0.448127 -0.147698 22 O -0.000131 0.000011 -0.147698 0.848046 Mulliken charges and spin densities: 1 2 1 H 0.246251 -0.000081 2 C -1.560886 0.000062 3 H 0.259563 -0.000067 4 H 0.278893 0.000089 5 C 2.399648 0.000380 6 C -0.782657 0.001282 7 H 0.246770 0.000940 8 H 0.346402 -0.000224 9 C -0.343041 0.003059 10 H 0.160802 0.001649 11 H 0.261281 0.007611 12 C -0.200631 -0.012324 13 H 0.344678 -0.003075 14 H 0.229299 0.004309 15 C -1.385762 0.000061 16 H 0.324292 -0.000004 17 H 0.319884 0.000152 18 H 0.159550 0.000002 19 O -0.825398 0.000027 20 H 0.100820 0.000080 21 O -0.233608 0.288831 22 O -0.346151 0.707240 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.776179 0.000004 5 C 2.399648 0.000380 6 C -0.189485 0.001999 9 C 0.079042 0.012319 12 C 0.373347 -0.011090 15 C -0.582036 0.000210 19 O -0.724578 0.000107 21 O -0.233608 0.288831 22 O -0.346151 0.707240 Electronic spatial extent (au): = 1658.8136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8177 Y= -2.1745 Z= -0.4890 Tot= 4.4207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3049 YY= -54.8580 ZZ= -54.8969 XY= -1.3102 XZ= 1.0832 YZ= -2.6259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6183 YY= 3.8286 ZZ= 3.7897 XY= -1.3102 XZ= 1.0832 YZ= -2.6259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.9800 YYY= -1.4540 ZZZ= 5.5394 XYY= 2.2144 XXY= -8.3801 XXZ= 5.1902 XZZ= 5.8156 YZZ= -5.3588 YYZ= 5.0908 XYZ= 4.4688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1712.6047 YYYY= -301.7405 ZZZZ= -240.8248 XXXY= -20.9127 XXXZ= -4.9035 YYYX= 2.4837 YYYZ= -3.7652 ZZZX= -3.9875 ZZZY= -12.1837 XXYY= -310.8937 XXZZ= -287.3258 YYZZ= -88.3221 XXYZ= -2.5969 YYXZ= -6.4255 ZZXY= 9.3162 N-N= 4.878658067292D+02 E-N=-2.055704329095D+03 KE= 4.590205921394D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00363 -0.00129 -0.00121 2 C(13) -0.00006 -0.06751 -0.02409 -0.02252 3 H(1) 0.00001 0.05699 0.02034 0.01901 4 H(1) 0.00001 0.04444 0.01586 0.01482 5 C(13) 0.00000 0.00554 0.00198 0.00185 6 C(13) -0.00052 -0.58277 -0.20795 -0.19439 7 H(1) 0.00030 1.31993 0.47098 0.44028 8 H(1) 0.00011 0.51357 0.18326 0.17131 9 C(13) 0.00667 7.49704 2.67513 2.50074 10 H(1) -0.00003 -0.12423 -0.04433 -0.04144 11 H(1) -0.00020 -0.89454 -0.31919 -0.29839 12 C(13) -0.01033 -11.60747 -4.14184 -3.87184 13 H(1) 0.00277 12.37119 4.41435 4.12658 14 H(1) 0.00039 1.72284 0.61475 0.57468 15 C(13) 0.00001 0.01674 0.00597 0.00558 16 H(1) 0.00000 0.00090 0.00032 0.00030 17 H(1) 0.00000 0.01811 0.00646 0.00604 18 H(1) 0.00000 0.00624 0.00223 0.00208 19 O(17) 0.00028 -0.16938 -0.06044 -0.05650 20 H(1) 0.00000 -0.00390 -0.00139 -0.00130 21 O(17) 0.04120 -24.97766 -8.91265 -8.33165 22 O(17) 0.03783 -22.93505 -8.18380 -7.65031 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000893 -0.000397 -0.000496 2 Atom 0.001106 -0.000571 -0.000534 3 Atom 0.000912 -0.000468 -0.000444 4 Atom 0.000860 -0.000428 -0.000432 5 Atom 0.002500 -0.001289 -0.001211 6 Atom 0.003585 -0.001667 -0.001917 7 Atom 0.001780 -0.001067 -0.000713 8 Atom 0.001951 -0.000429 -0.001522 9 Atom 0.005522 -0.012474 0.006952 10 Atom 0.007992 -0.004946 -0.003046 11 Atom 0.000962 -0.001148 0.000186 12 Atom 0.014394 -0.006392 -0.008002 13 Atom 0.012647 -0.008093 -0.004555 14 Atom 0.004132 0.000021 -0.004152 15 Atom 0.002274 -0.001026 -0.001247 16 Atom 0.001611 -0.000811 -0.000800 17 Atom 0.003495 -0.001283 -0.002212 18 Atom 0.001358 -0.000559 -0.000799 19 Atom 0.002486 -0.001384 -0.001102 20 Atom 0.001509 -0.000883 -0.000626 21 Atom -0.708617 -0.748745 1.457362 22 Atom -1.386905 -1.336330 2.723234 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000382 -0.000065 -0.000019 2 Atom 0.000199 -0.000023 -0.000001 3 Atom 0.000141 0.000229 0.000025 4 Atom 0.000020 -0.000104 0.000002 5 Atom 0.000192 -0.000128 0.000029 6 Atom 0.001723 0.001477 0.000360 7 Atom 0.000985 0.001234 0.000381 8 Atom 0.002004 0.000191 0.000084 9 Atom -0.000843 0.018919 -0.006523 10 Atom 0.001502 0.008284 -0.000762 11 Atom 0.004883 0.005172 0.005251 12 Atom 0.007161 -0.002933 -0.003375 13 Atom 0.000255 -0.011214 -0.000977 14 Atom 0.010226 -0.006362 -0.004370 15 Atom -0.000859 0.000304 -0.000055 16 Atom -0.000645 0.000791 -0.000198 17 Atom -0.002144 0.000307 -0.000102 18 Atom -0.000684 -0.000045 0.000018 19 Atom 0.000119 -0.001391 0.000006 20 Atom 0.000583 -0.000988 -0.000223 21 Atom 0.082882 0.342854 0.498864 22 Atom 0.137362 0.706272 0.905637 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.268 -0.096 -0.089 -0.2410 0.9279 0.2844 1 H(1) Bbb -0.0005 -0.266 -0.095 -0.089 0.1173 -0.2630 0.9576 Bcc 0.0010 0.534 0.190 0.178 0.9634 0.2641 -0.0455 Baa -0.0006 -0.080 -0.028 -0.027 -0.1162 0.9930 -0.0207 2 C(13) Bbb -0.0005 -0.072 -0.026 -0.024 0.0115 0.0222 0.9997 Bcc 0.0011 0.152 0.054 0.051 0.9932 0.1160 -0.0140 Baa -0.0005 -0.258 -0.092 -0.086 0.0132 0.8139 -0.5809 3 H(1) Bbb -0.0005 -0.256 -0.091 -0.085 -0.1890 0.5725 0.7978 Bcc 0.0010 0.514 0.183 0.171 0.9819 0.0993 0.1614 Baa -0.0004 -0.235 -0.084 -0.078 0.0806 -0.2626 0.9615 4 H(1) Bbb -0.0004 -0.228 -0.081 -0.076 0.0063 0.9648 0.2630 Bcc 0.0009 0.464 0.165 0.155 0.9967 0.0151 -0.0795 Baa -0.0013 -0.176 -0.063 -0.059 -0.0586 0.9379 -0.3418 5 C(13) Bbb -0.0012 -0.161 -0.058 -0.054 0.0146 0.3432 0.9392 Bcc 0.0025 0.337 0.120 0.113 0.9982 0.0501 -0.0338 Baa -0.0023 -0.311 -0.111 -0.104 -0.3311 0.4033 0.8531 6 C(13) Bbb -0.0021 -0.287 -0.102 -0.096 -0.1419 0.8725 -0.4676 Bcc 0.0045 0.599 0.214 0.200 0.9329 0.2759 0.2316 Baa -0.0014 -0.733 -0.262 -0.245 -0.3054 0.9520 0.0212 7 H(1) Bbb -0.0012 -0.650 -0.232 -0.217 -0.3406 -0.1300 0.9312 Bcc 0.0026 1.383 0.494 0.461 0.8892 0.2771 0.3639 Baa -0.0016 -0.843 -0.301 -0.281 -0.4667 0.7832 0.4108 8 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 0.1679 -0.3776 0.9106 Bcc 0.0031 1.655 0.590 0.552 0.8683 0.4940 0.0448 Baa -0.0168 -2.260 -0.806 -0.754 -0.4296 0.7238 0.5400 9 C(13) Bbb -0.0091 -1.216 -0.434 -0.406 0.5978 0.6761 -0.4307 Bcc 0.0259 3.476 1.240 1.159 0.6769 -0.1378 0.7231 Baa -0.0081 -4.319 -1.541 -1.441 -0.4480 0.4063 0.7964 10 H(1) Bbb -0.0044 -2.340 -0.835 -0.781 0.1459 0.9120 -0.3833 Bcc 0.0125 6.659 2.376 2.221 0.8820 0.0556 0.4679 Baa -0.0058 -3.097 -1.105 -1.033 -0.1208 0.7959 -0.5933 11 H(1) Bbb -0.0044 -2.374 -0.847 -0.792 0.7849 -0.2893 -0.5480 Bcc 0.0103 5.471 1.952 1.825 0.6078 0.5319 0.5897 Baa -0.0109 -1.466 -0.523 -0.489 -0.1193 0.7072 0.6969 12 C(13) Bbb -0.0063 -0.842 -0.301 -0.281 0.3202 -0.6370 0.7013 Bcc 0.0172 2.308 0.824 0.770 0.9398 0.3068 -0.1504 Baa -0.0103 -5.520 -1.970 -1.841 0.4120 0.3228 0.8521 13 H(1) Bbb -0.0078 -4.188 -1.494 -1.397 -0.1644 0.9461 -0.2789 Bcc 0.0182 9.708 3.464 3.238 0.8962 0.0252 -0.4429 Baa -0.0086 -4.594 -1.639 -1.532 0.6867 -0.6303 0.3621 14 H(1) Bbb -0.0069 -3.685 -1.315 -1.229 0.0188 0.5134 0.8579 Bcc 0.0155 8.279 2.954 2.762 0.7267 0.5823 -0.3644 Baa -0.0013 -0.172 -0.061 -0.057 -0.1652 -0.3587 0.9187 15 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.1879 0.9030 0.3863 Bcc 0.0025 0.337 0.120 0.112 0.9682 -0.2364 0.0818 Baa -0.0010 -0.553 -0.197 -0.184 -0.2698 0.0703 0.9604 16 H(1) Bbb -0.0010 -0.519 -0.185 -0.173 0.2430 0.9700 -0.0027 Bcc 0.0020 1.072 0.382 0.358 0.9317 -0.2327 0.2788 Baa -0.0022 -1.190 -0.425 -0.397 -0.0859 -0.0874 0.9925 17 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 0.3500 0.9300 0.1122 Bcc 0.0043 2.311 0.825 0.771 0.9328 -0.3571 0.0493 Baa -0.0008 -0.427 -0.152 -0.142 -0.0199 -0.1286 0.9915 18 H(1) Bbb -0.0008 -0.415 -0.148 -0.138 0.3049 0.9437 0.1285 Bcc 0.0016 0.842 0.300 0.281 0.9522 -0.3049 -0.0205 Baa -0.0016 0.115 0.041 0.038 0.3212 -0.2160 0.9221 19 O(17) Bbb -0.0014 0.100 0.036 0.033 0.0465 0.9761 0.2125 Bcc 0.0030 -0.215 -0.077 -0.072 0.9459 0.0254 -0.3235 Baa -0.0010 -0.544 -0.194 -0.182 -0.3658 0.8098 -0.4587 20 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 0.1925 0.5480 0.8140 Bcc 0.0020 1.083 0.386 0.361 0.9106 0.2095 -0.3564 Baa -0.8571 62.019 22.130 20.687 -0.0898 0.9763 -0.1971 21 O(17) Bbb -0.7613 55.084 19.656 18.374 0.9846 0.0572 -0.1650 Bcc 1.6184 -117.103 -41.785 -39.062 0.1498 0.2089 0.9664 Baa -1.5344 111.030 39.618 37.035 0.3777 0.8910 -0.2522 22 O(17) Bbb -1.4988 108.450 38.698 36.175 0.9119 -0.4051 -0.0656 Bcc 3.0332 -219.480 -78.316 -73.211 0.1606 0.2052 0.9655 --------------------------------------------------------------------------------- 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 0.001029715 0.002930688 -0.000824163 2 6 0.001497830 0.000337929 -0.000150739 3 1 0.001578883 0.000158751 0.002777036 4 1 0.002296216 -0.001543057 -0.001575237 5 6 0.001682226 -0.000168280 0.004820624 6 6 0.000206529 0.001043001 0.000337905 7 1 0.001010903 0.000692136 0.003085140 8 1 0.000345370 0.003100100 -0.000791160 9 6 -0.000686028 -0.000039285 0.001345372 10 1 -0.000726106 -0.002382545 0.001658299 11 1 -0.001606199 0.002256095 0.002163339 12 6 0.005297159 0.000811579 -0.002796760 13 1 0.000302899 -0.001846744 -0.001988127 14 1 -0.000492987 0.002640876 -0.001663419 15 6 -0.000200165 -0.001980196 0.000225440 16 1 0.000594700 -0.000771439 0.002934277 17 1 -0.002115497 -0.001527208 -0.000347165 18 1 0.001785601 -0.002169159 -0.001319507 19 8 -0.004883667 -0.006739970 -0.004495473 20 1 0.002617309 0.006991050 -0.004771033 21 8 -0.002863427 0.017488130 -0.003701526 22 8 -0.006671266 -0.019282452 0.005076878 ------------------------------------------------------------------- Cartesian Forces: Max 0.019282452 RMS 0.004132818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020970898 RMS 0.003181302 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 0.00250 0.00288 0.00360 0.00424 Eigenvalues --- 0.00825 0.01064 0.02969 0.03300 0.04285 Eigenvalues --- 0.04636 0.04776 0.04966 0.05388 0.05465 Eigenvalues --- 0.05525 0.05543 0.05653 0.05929 0.06490 Eigenvalues --- 0.08690 0.09135 0.11625 0.12466 0.12776 Eigenvalues --- 0.13713 0.15925 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16645 Eigenvalues --- 0.21956 0.21991 0.22024 0.25000 0.27859 Eigenvalues --- 0.28607 0.28865 0.29358 0.29811 0.33670 Eigenvalues --- 0.33928 0.33950 0.34002 0.34239 0.34245 Eigenvalues --- 0.34247 0.34310 0.34318 0.34379 0.34472 Eigenvalues --- 0.34882 0.36284 0.38576 0.54001 0.60829 RFO step: Lambda=-2.98716185D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06000335 RMS(Int)= 0.00072400 Iteration 2 RMS(Cart)= 0.00099406 RMS(Int)= 0.00001641 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07451 -0.00314 0.00000 -0.00917 -0.00917 2.06534 R2 2.06929 -0.00312 0.00000 -0.00903 -0.00903 2.06025 R3 2.06797 -0.00314 0.00000 -0.00906 -0.00906 2.05891 R4 2.90285 -0.00667 0.00000 -0.02287 -0.02287 2.87998 R5 2.92448 -0.00768 0.00000 -0.02727 -0.02727 2.89721 R6 2.89263 -0.00655 0.00000 -0.02210 -0.02210 2.87053 R7 2.73535 -0.00954 0.00000 -0.02453 -0.02453 2.71082 R8 2.07414 -0.00329 0.00000 -0.00961 -0.00961 2.06454 R9 2.07891 -0.00317 0.00000 -0.00932 -0.00932 2.06958 R10 2.90830 -0.00731 0.00000 -0.02530 -0.02530 2.88299 R11 2.06915 -0.00295 0.00000 -0.00853 -0.00853 2.06062 R12 2.07326 -0.00351 0.00000 -0.01023 -0.01023 2.06303 R13 2.88343 -0.00659 0.00000 -0.02189 -0.02189 2.86153 R14 2.05867 -0.00266 0.00000 -0.00755 -0.00755 2.05112 R15 2.06809 -0.00307 0.00000 -0.00888 -0.00888 2.05921 R16 2.76939 -0.00975 0.00000 -0.02666 -0.02666 2.74273 R17 2.06919 -0.00304 0.00000 -0.00881 -0.00881 2.06038 R18 2.06540 -0.00254 0.00000 -0.00730 -0.00730 2.05810 R19 2.06695 -0.00307 0.00000 -0.00885 -0.00885 2.05810 R20 1.82731 -0.00879 0.00000 -0.01618 -0.01618 1.81113 R21 2.50290 -0.02097 0.00000 -0.03431 -0.03431 2.46859 A1 1.87656 0.00075 0.00000 0.00448 0.00447 1.88103 A2 1.89136 0.00064 0.00000 0.00407 0.00406 1.89542 A3 1.93804 -0.00072 0.00000 -0.00443 -0.00444 1.93360 A4 1.89175 0.00062 0.00000 0.00379 0.00378 1.89553 A5 1.94230 -0.00072 0.00000 -0.00451 -0.00452 1.93778 A6 1.92213 -0.00047 0.00000 -0.00283 -0.00284 1.91929 A7 1.91221 -0.00001 0.00000 -0.00167 -0.00167 1.91054 A8 1.92863 0.00055 0.00000 0.00314 0.00312 1.93175 A9 1.90540 -0.00014 0.00000 0.00223 0.00222 1.90762 A10 1.96319 -0.00083 0.00000 -0.00765 -0.00764 1.95555 A11 1.91820 0.00024 0.00000 0.00123 0.00124 1.91944 A12 1.83434 0.00022 0.00000 0.00317 0.00316 1.83750 A13 1.88571 0.00104 0.00000 0.00385 0.00385 1.88955 A14 1.88127 0.00064 0.00000 -0.00058 -0.00059 1.88068 A15 2.05465 -0.00340 0.00000 -0.01754 -0.01756 2.03709 A16 1.84672 -0.00024 0.00000 0.00738 0.00735 1.85407 A17 1.87704 0.00091 0.00000 0.00379 0.00377 1.88081 A18 1.90780 0.00131 0.00000 0.00561 0.00555 1.91335 A19 1.93198 0.00050 0.00000 -0.00226 -0.00234 1.92964 A20 1.88547 0.00063 0.00000 0.00527 0.00530 1.89078 A21 2.00499 -0.00223 0.00000 -0.01182 -0.01185 1.99314 A22 1.85875 -0.00014 0.00000 0.00548 0.00548 1.86423 A23 1.89477 0.00051 0.00000 -0.00234 -0.00242 1.89235 A24 1.88172 0.00088 0.00000 0.00730 0.00732 1.88904 A25 1.98129 -0.00056 0.00000 -0.00688 -0.00689 1.97440 A26 1.95600 -0.00008 0.00000 -0.00020 -0.00019 1.95580 A27 1.91790 -0.00078 0.00000 -0.00326 -0.00326 1.91464 A28 1.91537 0.00020 0.00000 0.00142 0.00140 1.91677 A29 1.87970 0.00057 0.00000 0.00183 0.00180 1.88150 A30 1.80376 0.00080 0.00000 0.00858 0.00858 1.81234 A31 1.93276 -0.00053 0.00000 -0.00363 -0.00363 1.92912 A32 1.94005 -0.00079 0.00000 -0.00517 -0.00518 1.93488 A33 1.91891 -0.00032 0.00000 -0.00130 -0.00130 1.91761 A34 1.89352 0.00055 0.00000 0.00209 0.00207 1.89559 A35 1.89524 0.00052 0.00000 0.00382 0.00382 1.89906 A36 1.88200 0.00065 0.00000 0.00464 0.00464 1.88664 A37 1.89939 -0.00198 0.00000 -0.01217 -0.01217 1.88722 A38 1.94721 -0.00377 0.00000 -0.01490 -0.01490 1.93231 D1 0.97312 0.00027 0.00000 0.00038 0.00039 0.97351 D2 -3.13745 -0.00042 0.00000 -0.00833 -0.00834 3.13740 D3 -1.12829 0.00007 0.00000 -0.00147 -0.00147 -1.12976 D4 -1.11668 0.00028 0.00000 0.00069 0.00070 -1.11598 D5 1.05593 -0.00041 0.00000 -0.00802 -0.00803 1.04790 D6 3.06509 0.00009 0.00000 -0.00116 -0.00116 3.06393 D7 3.06819 0.00029 0.00000 0.00076 0.00076 3.06895 D8 -1.04239 -0.00040 0.00000 -0.00796 -0.00797 -1.05035 D9 0.96677 0.00009 0.00000 -0.00110 -0.00110 0.96567 D10 0.91261 0.00014 0.00000 -0.03692 -0.03692 0.87570 D11 -1.07563 -0.00042 0.00000 -0.04713 -0.04710 -1.12273 D12 3.04127 -0.00021 0.00000 -0.04118 -0.04119 3.00008 D13 -1.23975 0.00002 0.00000 -0.03442 -0.03442 -1.27417 D14 3.05519 -0.00053 0.00000 -0.04462 -0.04461 3.01059 D15 0.88891 -0.00032 0.00000 -0.03867 -0.03870 0.85022 D16 3.00622 0.00010 0.00000 -0.03446 -0.03447 2.97175 D17 1.01797 -0.00045 0.00000 -0.04466 -0.04465 0.97332 D18 -1.14831 -0.00024 0.00000 -0.03872 -0.03874 -1.18705 D19 -1.16103 0.00003 0.00000 -0.00065 -0.00064 -1.16167 D20 3.01598 0.00022 0.00000 0.00261 0.00261 3.01859 D21 0.93340 0.00013 0.00000 0.00095 0.00095 0.93435 D22 0.98213 -0.00017 0.00000 -0.00596 -0.00595 0.97618 D23 -1.12404 0.00002 0.00000 -0.00269 -0.00270 -1.12674 D24 3.07656 -0.00008 0.00000 -0.00436 -0.00436 3.07221 D25 3.06882 -0.00020 0.00000 -0.00664 -0.00664 3.06218 D26 0.96264 -0.00001 0.00000 -0.00338 -0.00338 0.95926 D27 -1.11994 -0.00011 0.00000 -0.00504 -0.00504 -1.12498 D28 0.80451 -0.00004 0.00000 0.01115 0.01116 0.81567 D29 -1.29323 -0.00008 0.00000 0.01107 0.01107 -1.28216 D30 2.87355 0.00066 0.00000 0.01765 0.01765 2.89120 D31 -1.04850 0.00006 0.00000 -0.02803 -0.02805 -1.07655 D32 -3.07736 -0.00041 0.00000 -0.03644 -0.03645 -3.11381 D33 1.10498 -0.00055 0.00000 -0.04194 -0.04193 1.06305 D34 1.08459 -0.00020 0.00000 -0.03216 -0.03218 1.05242 D35 -0.94426 -0.00067 0.00000 -0.04056 -0.04058 -0.98484 D36 -3.04511 -0.00081 0.00000 -0.04607 -0.04606 -3.09117 D37 3.08173 0.00066 0.00000 -0.01864 -0.01864 3.06310 D38 1.05287 0.00019 0.00000 -0.02705 -0.02704 1.02584 D39 -1.04797 0.00006 0.00000 -0.03255 -0.03252 -1.08049 D40 -1.19494 0.00017 0.00000 0.00305 0.00304 -1.19190 D41 0.98723 -0.00006 0.00000 -0.00070 -0.00072 0.98652 D42 2.98223 0.00039 0.00000 0.00771 0.00769 2.98992 D43 0.97826 -0.00038 0.00000 -0.01038 -0.01037 0.96789 D44 -3.12276 -0.00062 0.00000 -0.01413 -0.01412 -3.13687 D45 -1.12776 -0.00017 0.00000 -0.00572 -0.00571 -1.13347 D46 2.98534 0.00017 0.00000 -0.00136 -0.00135 2.98399 D47 -1.11568 -0.00006 0.00000 -0.00511 -0.00510 -1.12078 D48 0.87932 0.00039 0.00000 0.00331 0.00331 0.88263 D49 1.34801 -0.00046 0.00000 -0.02199 -0.02199 1.32602 D50 -0.81826 0.00035 0.00000 -0.01262 -0.01261 -0.83086 D51 -2.84481 -0.00049 0.00000 -0.01904 -0.01905 -2.86386 Item Value Threshold Converged? Maximum Force 0.020971 0.000450 NO RMS Force 0.003181 0.000300 NO Maximum Displacement 0.203117 0.001800 NO RMS Displacement 0.059967 0.001200 NO Predicted change in Energy=-1.546937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.200134 -1.382483 0.212448 2 6 0 -3.055728 -0.346454 -0.104243 3 1 0 -3.379902 -0.267431 -1.142168 4 1 0 -3.688863 0.295390 0.507516 5 6 0 -1.596440 0.066592 0.045804 6 6 0 -0.706913 -0.906927 -0.736184 7 1 0 -1.110803 -1.003462 -1.746690 8 1 0 -0.803879 -1.894197 -0.272170 9 6 0 0.769070 -0.540656 -0.857928 10 1 0 0.886611 0.404043 -1.389692 11 1 0 1.264157 -1.305373 -1.459533 12 6 0 1.494304 -0.437307 0.467340 13 1 0 1.167131 0.405680 1.067702 14 1 0 1.418420 -1.356184 1.048136 15 6 0 -1.397373 1.504852 -0.400513 16 1 0 -1.569809 1.599784 -1.472903 17 1 0 -0.385848 1.842907 -0.179881 18 1 0 -2.093979 2.155660 0.126103 19 8 0 -1.239164 0.048931 1.434994 20 1 0 -1.558491 -0.771093 1.814648 21 8 0 2.919404 -0.290115 0.235044 22 8 0 3.201021 0.924601 -0.154365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092933 0.000000 3 H 1.763701 1.090239 0.000000 4 H 1.772338 1.089529 1.770221 0.000000 5 C 2.167815 1.524022 2.168775 2.154938 0.000000 6 C 2.709651 2.496080 2.778246 3.447374 1.533136 7 H 2.889149 2.629074 2.460894 3.662630 2.143338 8 H 2.497748 2.737615 3.168463 3.704772 2.138680 9 C 4.196303 3.903183 4.167663 4.736727 2.604059 10 H 4.739200 4.213984 4.326116 4.954409 2.887917 11 H 4.767742 4.627931 4.769207 5.564543 3.511602 12 C 4.795422 4.586693 5.135880 5.234853 3.159796 13 H 4.796039 4.446538 5.100207 4.889442 2.965903 14 H 4.693624 4.729221 5.385788 5.394841 3.481141 15 C 3.458666 2.503048 2.760699 2.745586 1.519019 16 H 3.793717 2.805179 2.621511 3.180235 2.158208 17 H 4.298520 3.453590 3.787332 3.711770 2.161427 18 H 3.708030 2.690463 3.022164 2.479866 2.148999 19 O 2.718266 2.413604 3.365205 2.630966 1.434506 20 H 2.373991 2.470664 3.509127 2.717437 1.957541 21 O 6.216311 5.985023 6.448138 6.639748 4.533862 22 O 6.814101 6.384748 6.760565 6.950144 4.877692 6 7 8 9 10 6 C 0.000000 7 H 1.092506 0.000000 8 H 1.095177 1.749806 0.000000 9 C 1.525615 2.130261 2.156236 0.000000 10 H 2.164494 2.469450 3.064069 1.090434 0.000000 11 H 2.137080 2.411233 2.456281 1.091711 1.752006 12 C 2.552326 3.465407 2.819760 1.514259 2.127375 13 H 2.913586 3.885289 3.312034 2.182214 2.473354 14 H 2.811169 3.785820 2.640318 2.172514 3.053559 15 C 2.531026 2.861111 3.452860 3.014434 2.721551 16 H 2.751536 2.657544 3.773104 3.229557 2.733262 17 H 2.823853 3.329005 3.761544 2.734037 2.270049 18 H 3.470869 3.801847 4.268995 4.054070 3.774879 19 O 2.431249 3.353673 2.622905 3.104531 3.553010 20 H 2.692653 3.596881 2.487089 3.551522 4.198484 21 O 3.804460 4.547384 4.085729 2.425138 2.693301 22 O 4.354877 4.984451 4.898849 2.925126 2.674604 11 12 13 14 15 11 H 0.000000 12 C 2.125875 0.000000 13 H 3.053529 1.085405 0.000000 14 H 2.512923 1.089687 1.779802 0.000000 15 C 4.012809 3.589839 3.152858 4.267646 0.000000 16 H 4.058508 4.159696 3.920638 4.901316 1.090306 17 H 3.777790 3.025433 2.456385 3.872673 1.089102 18 H 5.076423 4.440236 3.818884 5.051746 1.089098 19 O 4.059439 2.940176 2.460169 3.030968 2.348153 20 H 4.355808 3.353537 3.061329 3.129197 3.180067 21 O 2.577243 1.451391 2.061047 2.012603 4.718094 22 O 3.229193 2.270284 2.428876 3.134589 4.641391 16 17 18 19 20 16 H 0.000000 17 H 1.769966 0.000000 18 H 1.772166 1.763279 0.000000 19 O 3.312150 2.560141 2.623397 0.000000 20 H 4.053293 3.490879 3.421084 0.958408 0.000000 21 O 5.161574 3.955583 5.579220 4.341489 4.772634 22 O 4.995522 3.702643 5.443455 4.796677 5.422670 21 22 21 O 0.000000 22 O 1.306324 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 -3.211671 -1.329462 0.202506 2 6 0 -3.047192 -0.298648 -0.121334 3 1 0 -3.362029 -0.222572 -1.162348 4 1 0 -3.673939 0.358822 0.480325 5 6 0 -1.582258 0.090734 0.036750 6 6 0 -0.703522 -0.904096 -0.730478 7 1 0 -1.101266 -1.001967 -1.743291 8 1 0 -0.820863 -1.885767 -0.259346 9 6 0 0.779384 -0.563975 -0.843664 10 1 0 0.917088 0.374233 -1.382041 11 1 0 1.265933 -1.341867 -1.435259 12 6 0 1.496127 -0.462193 0.486336 13 1 0 1.178807 0.391091 1.077369 14 1 0 1.400139 -1.374892 1.073859 15 6 0 -1.355273 1.521724 -0.419501 16 1 0 -1.517864 1.610848 -1.493926 17 1 0 -0.339842 1.844317 -0.193720 18 1 0 -2.044676 2.188543 0.096453 19 8 0 -1.235961 0.078304 1.428774 20 1 0 -1.572126 -0.733058 1.812484 21 8 0 2.925265 -0.341146 0.263963 22 8 0 3.230536 0.865398 -0.132953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3290651 0.7732736 0.7610259 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 494.1156602358 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 = 494.1002058910 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-r028-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003482 0.001808 0.004330 Ang= 0.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045535195 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000112458 -0.000068474 -0.000043146 2 6 -0.000743734 0.000361461 -0.000135014 3 1 -0.000121252 -0.000021252 0.000147065 4 1 -0.000251002 -0.000152277 0.000017890 5 6 0.000372491 0.000693074 0.002141408 6 6 0.000486577 -0.000460555 -0.001266015 7 1 -0.000205325 -0.000233900 0.000207242 8 1 0.000097267 -0.000142512 -0.000200361 9 6 -0.000379812 -0.000639369 -0.000276309 10 1 0.000082880 -0.000418461 -0.000361350 11 1 0.000324967 0.000131715 0.000110326 12 6 0.003627350 -0.001486914 -0.000313130 13 1 0.000242973 -0.000434531 0.000425727 14 1 -0.000838401 0.000149401 0.000269935 15 6 -0.000291852 0.000727171 -0.000361762 16 1 0.000115051 0.000256899 0.000026323 17 1 -0.000408943 0.000486826 -0.000141094 18 1 0.000060804 0.000206140 -0.000151461 19 8 -0.001796903 -0.000990557 -0.000819935 20 1 0.000549473 0.000206094 0.000634096 21 8 -0.001628706 0.005534624 -0.000779174 22 8 0.000818555 -0.003704605 0.000868738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005534624 RMS 0.001115110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004055746 RMS 0.000878574 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= -1.37D-03 DEPred=-1.55D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6800D-01 Trust test= 8.87D-01 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00257 0.00288 0.00359 0.00424 Eigenvalues --- 0.00824 0.01061 0.03069 0.03398 0.04314 Eigenvalues --- 0.04702 0.04828 0.05022 0.05371 0.05511 Eigenvalues --- 0.05576 0.05580 0.05675 0.05938 0.06478 Eigenvalues --- 0.08569 0.08951 0.11585 0.12376 0.12661 Eigenvalues --- 0.13696 0.15925 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16220 0.16610 Eigenvalues --- 0.21961 0.22024 0.22428 0.24966 0.28041 Eigenvalues --- 0.28722 0.29143 0.29644 0.32105 0.33712 Eigenvalues --- 0.33934 0.33975 0.34084 0.34240 0.34242 Eigenvalues --- 0.34273 0.34314 0.34364 0.34444 0.34829 Eigenvalues --- 0.35391 0.36702 0.38402 0.53028 0.56530 RFO step: Lambda=-3.41605856D-04 EMin= 2.31683668D-03 Quartic linear search produced a step of -0.08899. Iteration 1 RMS(Cart)= 0.03366164 RMS(Int)= 0.00030914 Iteration 2 RMS(Cart)= 0.00046745 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06534 0.00007 0.00082 -0.00156 -0.00075 2.06460 R2 2.06025 -0.00010 0.00080 -0.00199 -0.00119 2.05906 R3 2.05891 0.00007 0.00081 -0.00155 -0.00074 2.05817 R4 2.87998 0.00115 0.00203 -0.00075 0.00129 2.88127 R5 2.89721 0.00328 0.00243 0.00549 0.00792 2.90513 R6 2.87053 0.00170 0.00197 0.00107 0.00304 2.87357 R7 2.71082 -0.00048 0.00218 -0.00579 -0.00361 2.70722 R8 2.06454 -0.00010 0.00085 -0.00208 -0.00122 2.06331 R9 2.06958 0.00004 0.00083 -0.00168 -0.00085 2.06874 R10 2.88299 0.00197 0.00225 0.00144 0.00370 2.88669 R11 2.06062 -0.00018 0.00076 -0.00209 -0.00133 2.05929 R12 2.06303 -0.00001 0.00091 -0.00196 -0.00105 2.06199 R13 2.86153 0.00148 0.00195 0.00035 0.00230 2.86384 R14 2.05112 -0.00018 0.00067 -0.00189 -0.00122 2.04990 R15 2.05921 0.00008 0.00079 -0.00148 -0.00069 2.05852 R16 2.74273 -0.00062 0.00237 -0.00662 -0.00425 2.73848 R17 2.06038 -0.00002 0.00078 -0.00173 -0.00095 2.05943 R18 2.05810 -0.00026 0.00065 -0.00206 -0.00141 2.05669 R19 2.05810 0.00001 0.00079 -0.00165 -0.00087 2.05723 R20 1.81113 -0.00011 0.00144 -0.00324 -0.00180 1.80932 R21 2.46859 -0.00353 0.00305 -0.01176 -0.00871 2.45989 A1 1.88103 -0.00014 -0.00040 -0.00020 -0.00060 1.88043 A2 1.89542 -0.00021 -0.00036 -0.00047 -0.00083 1.89459 A3 1.93360 0.00006 0.00040 -0.00071 -0.00032 1.93329 A4 1.89553 -0.00021 -0.00034 -0.00014 -0.00048 1.89505 A5 1.93778 0.00014 0.00040 -0.00006 0.00034 1.93812 A6 1.91929 0.00034 0.00025 0.00155 0.00180 1.92109 A7 1.91054 -0.00016 0.00015 -0.00352 -0.00336 1.90717 A8 1.93175 -0.00057 -0.00028 -0.00522 -0.00549 1.92627 A9 1.90762 -0.00021 -0.00020 -0.00400 -0.00419 1.90343 A10 1.95555 0.00057 0.00068 0.00381 0.00446 1.96001 A11 1.91944 0.00012 -0.00011 0.00420 0.00406 1.92350 A12 1.83750 0.00026 -0.00028 0.00492 0.00461 1.84211 A13 1.88955 -0.00121 -0.00034 -0.00451 -0.00486 1.88470 A14 1.88068 -0.00088 0.00005 -0.00149 -0.00145 1.87922 A15 2.03709 0.00351 0.00156 0.01296 0.01452 2.05161 A16 1.85407 0.00037 -0.00065 -0.00372 -0.00439 1.84968 A17 1.88081 -0.00087 -0.00034 -0.00218 -0.00251 1.87829 A18 1.91335 -0.00116 -0.00049 -0.00254 -0.00305 1.91030 A19 1.92964 -0.00070 0.00021 -0.00066 -0.00048 1.92917 A20 1.89078 -0.00039 -0.00047 -0.00128 -0.00174 1.88904 A21 1.99314 0.00217 0.00105 0.00826 0.00930 2.00244 A22 1.86423 0.00016 -0.00049 -0.00351 -0.00400 1.86023 A23 1.89235 -0.00035 0.00022 0.00198 0.00218 1.89453 A24 1.88904 -0.00102 -0.00065 -0.00569 -0.00634 1.88271 A25 1.97440 0.00034 0.00061 0.00011 0.00072 1.97511 A26 1.95580 -0.00050 0.00002 -0.00286 -0.00286 1.95294 A27 1.91464 0.00071 0.00029 0.00382 0.00411 1.91875 A28 1.91677 -0.00031 -0.00012 -0.00555 -0.00567 1.91109 A29 1.88150 -0.00058 -0.00016 -0.00220 -0.00236 1.87914 A30 1.81234 0.00033 -0.00076 0.00737 0.00661 1.81895 A31 1.92912 0.00021 0.00032 0.00052 0.00084 1.92997 A32 1.93488 0.00073 0.00046 0.00346 0.00392 1.93879 A33 1.91761 0.00016 0.00012 0.00036 0.00048 1.91809 A34 1.89559 -0.00042 -0.00018 -0.00142 -0.00161 1.89398 A35 1.89906 -0.00026 -0.00034 -0.00130 -0.00164 1.89742 A36 1.88664 -0.00046 -0.00041 -0.00176 -0.00217 1.88447 A37 1.88722 0.00149 0.00108 0.00611 0.00719 1.89441 A38 1.93231 0.00406 0.00133 0.01189 0.01322 1.94552 D1 0.97351 -0.00015 -0.00003 -0.01071 -0.01075 0.96276 D2 3.13740 0.00007 0.00074 -0.01187 -0.01113 3.12627 D3 -1.12976 -0.00006 0.00013 -0.01123 -0.01109 -1.14086 D4 -1.11598 -0.00011 -0.00006 -0.00994 -0.01001 -1.12599 D5 1.04790 0.00011 0.00071 -0.01111 -0.01039 1.03751 D6 3.06393 -0.00002 0.00010 -0.01046 -0.01036 3.05357 D7 3.06895 -0.00016 -0.00007 -0.01074 -0.01082 3.05813 D8 -1.05035 0.00007 0.00071 -0.01191 -0.01120 -1.06155 D9 0.96567 -0.00007 0.00010 -0.01126 -0.01116 0.95451 D10 0.87570 -0.00044 0.00329 -0.04216 -0.03887 0.83683 D11 -1.12273 0.00018 0.00419 -0.03480 -0.03061 -1.15334 D12 3.00008 -0.00009 0.00367 -0.03956 -0.03591 2.96418 D13 -1.27417 0.00002 0.00306 -0.03558 -0.03250 -1.30668 D14 3.01059 0.00064 0.00397 -0.02822 -0.02425 2.98634 D15 0.85022 0.00037 0.00344 -0.03299 -0.02955 0.82067 D16 2.97175 -0.00072 0.00307 -0.04668 -0.04362 2.92814 D17 0.97332 -0.00011 0.00397 -0.03933 -0.03536 0.93796 D18 -1.18705 -0.00038 0.00345 -0.04409 -0.04066 -1.22770 D19 -1.16167 -0.00005 0.00006 -0.01259 -0.01254 -1.17421 D20 3.01859 -0.00014 -0.00023 -0.01343 -0.01366 3.00493 D21 0.93435 -0.00014 -0.00008 -0.01365 -0.01374 0.92062 D22 0.97618 -0.00027 0.00053 -0.01821 -0.01768 0.95850 D23 -1.12674 -0.00036 0.00024 -0.01904 -0.01881 -1.14555 D24 3.07221 -0.00036 0.00039 -0.01926 -0.01888 3.05332 D25 3.06218 0.00034 0.00059 -0.00801 -0.00741 3.05477 D26 0.95926 0.00025 0.00030 -0.00884 -0.00853 0.95072 D27 -1.12498 0.00025 0.00045 -0.00907 -0.00861 -1.13359 D28 0.81567 0.00026 -0.00099 0.01508 0.01408 0.82975 D29 -1.28216 0.00052 -0.00099 0.01932 0.01834 -1.26382 D30 2.89120 -0.00037 -0.00157 0.00964 0.00806 2.89926 D31 -1.07655 -0.00020 0.00250 -0.00648 -0.00398 -1.08053 D32 -3.11381 0.00023 0.00324 -0.00112 0.00212 -3.11169 D33 1.06305 0.00040 0.00373 0.00167 0.00541 1.06845 D34 1.05242 -0.00004 0.00286 -0.00517 -0.00231 1.05011 D35 -0.98484 0.00038 0.00361 0.00018 0.00379 -0.98105 D36 -3.09117 0.00055 0.00410 0.00298 0.00708 -3.08409 D37 3.06310 -0.00068 0.00166 -0.01208 -0.01043 3.05267 D38 1.02584 -0.00025 0.00241 -0.00673 -0.00432 1.02152 D39 -1.08049 -0.00009 0.00289 -0.00393 -0.00104 -1.08153 D40 -1.19190 0.00012 -0.00027 -0.00087 -0.00115 -1.19305 D41 0.98652 -0.00043 0.00006 -0.01054 -0.01048 0.97604 D42 2.98992 0.00013 -0.00068 -0.00082 -0.00152 2.98840 D43 0.96789 0.00047 0.00092 0.00558 0.00651 0.97440 D44 -3.13687 -0.00008 0.00126 -0.00409 -0.00282 -3.13970 D45 -1.13347 0.00048 0.00051 0.00562 0.00614 -1.12733 D46 2.98399 -0.00006 0.00012 -0.00051 -0.00039 2.98360 D47 -1.12078 -0.00061 0.00045 -0.01018 -0.00972 -1.13050 D48 0.88263 -0.00005 -0.00029 -0.00047 -0.00076 0.88186 D49 1.32602 0.00011 0.00196 -0.01262 -0.01068 1.31534 D50 -0.83086 -0.00038 0.00112 -0.01372 -0.01260 -0.84346 D51 -2.86386 0.00007 0.00170 -0.01000 -0.00829 -2.87215 Item Value Threshold Converged? Maximum Force 0.004056 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.123148 0.001800 NO RMS Displacement 0.033641 0.001200 NO Predicted change in Energy=-1.813523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.217581 -1.381975 0.167284 2 6 0 -3.064937 -0.341296 -0.128225 3 1 0 -3.367467 -0.244325 -1.170492 4 1 0 -3.710537 0.290097 0.480679 5 6 0 -1.607547 0.065721 0.059040 6 6 0 -0.704875 -0.910614 -0.712533 7 1 0 -1.114207 -1.025109 -1.718263 8 1 0 -0.794606 -1.892600 -0.237051 9 6 0 0.771995 -0.546522 -0.853119 10 1 0 0.884824 0.386357 -1.404947 11 1 0 1.259453 -1.320892 -1.447559 12 6 0 1.522615 -0.425004 0.457787 13 1 0 1.208410 0.426327 1.052108 14 1 0 1.447032 -1.332983 1.054845 15 6 0 -1.400985 1.508345 -0.375091 16 1 0 -1.537429 1.607655 -1.451752 17 1 0 -0.401241 1.854669 -0.119974 18 1 0 -2.118702 2.153332 0.128905 19 8 0 -1.289199 0.035689 1.455496 20 1 0 -1.608005 -0.789040 1.822785 21 8 0 2.942175 -0.283646 0.203079 22 8 0 3.233610 0.912570 -0.219532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092538 0.000000 3 H 1.762487 1.089609 0.000000 4 H 1.771171 1.089137 1.769087 0.000000 5 C 2.167891 1.524703 2.169147 2.156546 0.000000 6 C 2.703691 2.497085 2.782636 3.449560 1.537326 7 H 2.847248 2.607905 2.446805 3.647744 2.142918 8 H 2.508990 2.751870 3.194955 3.712405 2.140926 9 C 4.201894 3.910196 4.162594 4.751004 2.620896 10 H 4.735887 4.214274 4.305195 4.968117 2.908260 11 H 4.759756 4.626079 4.758587 5.569039 3.523099 12 C 4.844547 4.625586 5.157212 5.281834 3.193387 13 H 4.862331 4.499325 5.131118 4.953901 3.007629 14 H 4.748555 4.768748 5.414490 5.437331 3.504062 15 C 3.456608 2.500170 2.751648 2.747817 1.520625 16 H 3.792371 2.807741 2.618774 3.192592 2.159854 17 H 4.300018 3.452189 3.782573 3.709463 2.165076 18 H 3.702351 2.680419 2.999434 2.475748 2.150413 19 O 2.718073 2.409053 3.360569 2.622570 1.432598 20 H 2.383902 2.475796 3.514559 2.717798 1.959952 21 O 6.257012 6.016517 6.457540 6.683174 4.565388 22 O 6.858019 6.422788 6.768821 7.007064 4.922555 6 7 8 9 10 6 C 0.000000 7 H 1.091858 0.000000 8 H 1.094728 1.746045 0.000000 9 C 1.527571 2.129618 2.155389 0.000000 10 H 2.165344 2.467089 3.062370 1.089728 0.000000 11 H 2.137096 2.407287 2.451804 1.091156 1.748389 12 C 2.562650 3.471043 2.829514 1.515477 2.129521 13 H 2.926095 3.895660 3.324368 2.183297 2.478592 14 H 2.816509 3.787460 2.647094 2.171295 3.053323 15 C 2.539646 2.881794 3.457337 3.028668 2.746704 16 H 2.753411 2.679849 3.778766 3.214387 2.713129 17 H 2.844313 3.369862 3.769678 2.771228 2.336890 18 H 3.477742 3.810974 4.272788 4.075501 3.807370 19 O 2.436653 3.350919 2.612974 3.149158 3.609914 20 H 2.694116 3.583096 2.474345 3.589384 4.244291 21 O 3.812139 4.549236 4.092185 2.427826 2.695801 22 O 4.367919 4.990421 4.908748 2.930859 2.683077 11 12 13 14 15 11 H 0.000000 12 C 2.121841 0.000000 13 H 3.050198 1.084761 0.000000 14 H 2.509453 1.089320 1.775421 0.000000 15 C 4.028983 3.602632 3.164902 4.269551 0.000000 16 H 4.049563 4.140279 3.899292 4.882355 1.089806 17 H 3.821593 3.038410 2.450493 3.867485 1.088354 18 H 5.095822 4.473831 3.860637 5.072101 1.088640 19 O 4.094346 3.018933 2.559956 3.085570 2.352076 20 H 4.381818 3.434607 3.162793 3.196695 3.186141 21 O 2.575274 1.449141 2.056903 2.015457 4.733767 22 O 3.223926 2.274944 2.440273 3.139810 4.675320 16 17 18 19 20 16 H 0.000000 17 H 1.767928 0.000000 18 H 1.770343 1.760912 0.000000 19 O 3.314330 2.565008 2.632932 0.000000 20 H 4.058536 3.495682 3.433306 0.957453 0.000000 21 O 5.136374 3.981857 5.617546 4.424370 4.856234 22 O 4.976376 3.756275 5.505282 4.902085 5.523384 21 22 21 O 0.000000 22 O 1.301717 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 -3.231008 -1.330774 0.108063 2 6 0 -3.055464 -0.291074 -0.178026 3 1 0 -3.336880 -0.182788 -1.225083 4 1 0 -3.701603 0.347481 0.422783 5 6 0 -1.595190 0.090156 0.038727 6 6 0 -0.694817 -0.896655 -0.722131 7 1 0 -1.087228 -0.998215 -1.735962 8 1 0 -0.809833 -1.879807 -0.254570 9 6 0 0.790310 -0.556715 -0.833077 10 1 0 0.929014 0.377406 -1.376850 11 1 0 1.275691 -1.335640 -1.423249 12 6 0 1.518342 -0.455715 0.492231 13 1 0 1.207453 0.397235 1.085974 14 1 0 1.416448 -1.365838 1.082072 15 6 0 -1.356425 1.531654 -0.382436 16 1 0 -1.471129 1.639680 -1.460791 17 1 0 -0.355934 1.859521 -0.106693 18 1 0 -2.072478 2.185644 0.112237 19 8 0 -1.303428 0.046416 1.440618 20 1 0 -1.642798 -0.774992 1.796755 21 8 0 2.944566 -0.336824 0.264726 22 8 0 3.263831 0.856804 -0.144895 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3344531 0.7610011 0.7494848 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 492.6157809590 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 = 492.6003746188 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-r028-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006392 0.002863 -0.000025 Ang= -0.80 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) = -462.045615699 A.U. after 16 cycles NFock= 16 Conv=0.52D-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 -0.000152106 -0.000351535 0.000062943 2 6 -0.000534401 -0.000196534 -0.000488960 3 1 -0.000271819 0.000007981 -0.000289844 4 1 -0.000120284 0.000131204 0.000204873 5 6 0.000281680 -0.000012233 0.001248424 6 6 0.000368566 0.000111897 -0.000328681 7 1 0.000011824 -0.000039703 -0.000357652 8 1 -0.000135977 -0.000262457 0.000208258 9 6 -0.000527093 -0.000065666 0.000075709 10 1 -0.000040400 0.000475082 -0.000173584 11 1 0.000133596 -0.000357368 -0.000312727 12 6 0.000487548 -0.000357087 -0.000465871 13 1 -0.000662962 0.000570758 0.000785833 14 1 0.000083837 -0.000129951 0.000175186 15 6 0.000144455 -0.000159365 0.000017223 16 1 -0.000023899 0.000041580 -0.000287813 17 1 0.000449983 0.000106784 -0.000064499 18 1 -0.000217684 0.000249567 0.000117018 19 8 0.001096354 0.001007923 -0.000724564 20 1 0.000049653 -0.000706317 0.000304966 21 8 -0.000429669 -0.000047582 0.000308319 22 8 0.000008797 -0.000016978 -0.000014558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248424 RMS 0.000389282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002488310 RMS 0.000481634 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= -8.05D-05 DEPred=-1.81D-04 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00283 0.00315 0.00368 0.00438 Eigenvalues --- 0.00815 0.01017 0.03009 0.03377 0.04325 Eigenvalues --- 0.04695 0.04877 0.05010 0.05156 0.05510 Eigenvalues --- 0.05552 0.05570 0.05663 0.06087 0.06904 Eigenvalues --- 0.08670 0.09097 0.11598 0.12374 0.12743 Eigenvalues --- 0.13669 0.15700 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16034 0.16586 Eigenvalues --- 0.21575 0.21988 0.23178 0.26565 0.27865 Eigenvalues --- 0.29088 0.29496 0.30081 0.32401 0.33701 Eigenvalues --- 0.33935 0.33978 0.34068 0.34241 0.34251 Eigenvalues --- 0.34278 0.34315 0.34364 0.34441 0.34807 Eigenvalues --- 0.35543 0.37797 0.39311 0.51829 0.54962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.30293241D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65268 0.34732 Iteration 1 RMS(Cart)= 0.04417501 RMS(Int)= 0.00044867 Iteration 2 RMS(Cart)= 0.00079482 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 0.00037 0.00026 -0.00031 -0.00006 2.06454 R2 2.05906 0.00035 0.00041 -0.00068 -0.00026 2.05880 R3 2.05817 0.00026 0.00026 -0.00051 -0.00025 2.05792 R4 2.88127 0.00120 -0.00045 0.00241 0.00196 2.88323 R5 2.90513 -0.00029 -0.00275 0.00389 0.00114 2.90627 R6 2.87357 0.00034 -0.00105 0.00188 0.00083 2.87439 R7 2.70722 -0.00016 0.00125 -0.00409 -0.00284 2.70438 R8 2.06331 0.00033 0.00043 -0.00077 -0.00034 2.06297 R9 2.06874 0.00034 0.00029 -0.00046 -0.00016 2.06858 R10 2.88669 -0.00093 -0.00128 -0.00049 -0.00178 2.88491 R11 2.05929 0.00049 0.00046 -0.00051 -0.00005 2.05924 R12 2.06199 0.00048 0.00036 -0.00039 -0.00003 2.06196 R13 2.86384 0.00043 -0.00080 0.00154 0.00074 2.86457 R14 2.04990 0.00107 0.00042 0.00063 0.00105 2.05095 R15 2.05852 0.00020 0.00024 -0.00058 -0.00034 2.05818 R16 2.73848 -0.00047 0.00148 -0.00521 -0.00373 2.73475 R17 2.05943 0.00029 0.00033 -0.00060 -0.00027 2.05917 R18 2.05669 0.00043 0.00049 -0.00062 -0.00013 2.05656 R19 2.05723 0.00034 0.00030 -0.00045 -0.00015 2.05709 R20 1.80932 0.00071 0.00063 -0.00130 -0.00068 1.80865 R21 2.45989 -0.00001 0.00302 -0.00807 -0.00505 2.45484 A1 1.88043 -0.00015 0.00021 -0.00051 -0.00030 1.88013 A2 1.89459 -0.00004 0.00029 -0.00087 -0.00058 1.89401 A3 1.93329 0.00012 0.00011 0.00002 0.00013 1.93341 A4 1.89505 -0.00006 0.00017 -0.00042 -0.00025 1.89480 A5 1.93812 0.00026 -0.00012 0.00117 0.00105 1.93918 A6 1.92109 -0.00013 -0.00062 0.00053 -0.00009 1.92100 A7 1.90717 0.00020 0.00117 -0.00091 0.00026 1.90743 A8 1.92627 -0.00002 0.00191 -0.00270 -0.00079 1.92547 A9 1.90343 0.00052 0.00145 0.00149 0.00294 1.90637 A10 1.96001 -0.00014 -0.00155 0.00074 -0.00080 1.95921 A11 1.92350 -0.00046 -0.00141 -0.00045 -0.00185 1.92165 A12 1.84211 -0.00010 -0.00160 0.00194 0.00035 1.84246 A13 1.88470 0.00085 0.00169 0.00116 0.00285 1.88754 A14 1.87922 0.00067 0.00050 -0.00211 -0.00161 1.87761 A15 2.05161 -0.00249 -0.00504 0.00221 -0.00283 2.04878 A16 1.84968 -0.00034 0.00152 -0.00135 0.00019 1.84987 A17 1.87829 0.00091 0.00087 0.00320 0.00407 1.88236 A18 1.91030 0.00056 0.00106 -0.00339 -0.00233 1.90797 A19 1.92917 0.00047 0.00017 -0.00092 -0.00075 1.92842 A20 1.88904 0.00067 0.00060 0.00175 0.00234 1.89138 A21 2.00244 -0.00210 -0.00323 -0.00027 -0.00350 1.99894 A22 1.86023 -0.00028 0.00139 -0.00115 0.00024 1.86046 A23 1.89453 0.00066 -0.00076 0.00186 0.00111 1.89564 A24 1.88271 0.00070 0.00220 -0.00136 0.00084 1.88355 A25 1.97511 -0.00018 -0.00025 -0.00034 -0.00059 1.97452 A26 1.95294 0.00001 0.00099 -0.00236 -0.00137 1.95157 A27 1.91875 0.00045 -0.00143 0.00457 0.00314 1.92189 A28 1.91109 -0.00009 0.00197 -0.00573 -0.00376 1.90733 A29 1.87914 0.00003 0.00082 -0.00036 0.00046 1.87961 A30 1.81895 -0.00021 -0.00230 0.00473 0.00244 1.82138 A31 1.92997 -0.00003 -0.00029 0.00014 -0.00016 1.92981 A32 1.93879 0.00002 -0.00136 0.00273 0.00137 1.94016 A33 1.91809 0.00011 -0.00017 0.00091 0.00074 1.91883 A34 1.89398 -0.00007 0.00056 -0.00176 -0.00120 1.89278 A35 1.89742 -0.00004 0.00057 -0.00120 -0.00063 1.89679 A36 1.88447 0.00001 0.00076 -0.00094 -0.00019 1.88428 A37 1.89441 0.00019 -0.00250 0.00544 0.00294 1.89736 A38 1.94552 0.00003 -0.00459 0.00911 0.00452 1.95004 D1 0.96276 0.00000 0.00373 -0.01263 -0.00889 0.95387 D2 3.12627 -0.00006 0.00387 -0.01412 -0.01025 3.11601 D3 -1.14086 0.00012 0.00385 -0.01243 -0.00858 -1.14944 D4 -1.12599 -0.00007 0.00348 -0.01277 -0.00929 -1.13528 D5 1.03751 -0.00012 0.00361 -0.01426 -0.01065 1.02686 D6 3.05357 0.00005 0.00360 -0.01258 -0.00898 3.04459 D7 3.05813 -0.00007 0.00376 -0.01336 -0.00960 3.04853 D8 -1.06155 -0.00012 0.00389 -0.01485 -0.01096 -1.07251 D9 0.95451 0.00005 0.00388 -0.01316 -0.00929 0.94523 D10 0.83683 0.00018 0.01350 0.03828 0.05178 0.88861 D11 -1.15334 -0.00018 0.01063 0.04033 0.05096 -1.10238 D12 2.96418 0.00032 0.01247 0.04505 0.05752 3.02170 D13 -1.30668 0.00016 0.01129 0.04187 0.05315 -1.25352 D14 2.98634 -0.00020 0.00842 0.04391 0.05233 3.03867 D15 0.82067 0.00030 0.01026 0.04863 0.05889 0.87956 D16 2.92814 0.00066 0.01515 0.03927 0.05441 2.98255 D17 0.93796 0.00030 0.01228 0.04131 0.05360 0.99156 D18 -1.22770 0.00081 0.01412 0.04603 0.06015 -1.16755 D19 -1.17421 0.00014 0.00435 -0.00353 0.00083 -1.17338 D20 3.00493 0.00023 0.00474 -0.00321 0.00154 3.00647 D21 0.92062 0.00014 0.00477 -0.00435 0.00042 0.92104 D22 0.95850 0.00028 0.00614 -0.00611 0.00003 0.95853 D23 -1.14555 0.00037 0.00653 -0.00579 0.00074 -1.14481 D24 3.05332 0.00028 0.00656 -0.00693 -0.00037 3.05295 D25 3.05477 -0.00042 0.00257 -0.00501 -0.00244 3.05233 D26 0.95072 -0.00032 0.00296 -0.00469 -0.00173 0.94900 D27 -1.13359 -0.00042 0.00299 -0.00583 -0.00284 -1.13643 D28 0.82975 0.00020 -0.00489 0.02023 0.01534 0.84509 D29 -1.26382 -0.00009 -0.00637 0.02070 0.01433 -1.24949 D30 2.89926 0.00038 -0.00280 0.01888 0.01609 2.91535 D31 -1.08053 0.00001 0.00138 -0.00352 -0.00214 -1.08267 D32 -3.11169 -0.00031 -0.00074 -0.00264 -0.00337 -3.11506 D33 1.06845 -0.00031 -0.00188 -0.00199 -0.00386 1.06459 D34 1.05011 0.00013 0.00080 0.00217 0.00297 1.05308 D35 -0.98105 -0.00018 -0.00132 0.00305 0.00174 -0.97931 D36 -3.08409 -0.00019 -0.00246 0.00370 0.00125 -3.08285 D37 3.05267 0.00051 0.00362 0.00056 0.00417 3.05684 D38 1.02152 0.00019 0.00150 0.00144 0.00294 1.02445 D39 -1.08153 0.00019 0.00036 0.00209 0.00245 -1.07908 D40 -1.19305 0.00038 0.00040 0.01709 0.01749 -1.17556 D41 0.97604 0.00013 0.00364 0.00729 0.01094 0.98697 D42 2.98840 0.00015 0.00053 0.01453 0.01506 3.00346 D43 0.97440 0.00001 -0.00226 0.01713 0.01487 0.98927 D44 -3.13970 -0.00025 0.00098 0.00734 0.00832 -3.13138 D45 -1.12733 -0.00022 -0.00213 0.01457 0.01244 -1.11489 D46 2.98360 0.00038 0.00014 0.01602 0.01616 2.99976 D47 -1.13050 0.00013 0.00338 0.00623 0.00960 -1.12090 D48 0.88186 0.00015 0.00026 0.01346 0.01373 0.89559 D49 1.31534 -0.00003 0.00371 -0.00947 -0.00576 1.30959 D50 -0.84346 -0.00010 0.00438 -0.01167 -0.00730 -0.85076 D51 -2.87215 0.00009 0.00288 -0.00727 -0.00439 -2.87655 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.160450 0.001800 NO RMS Displacement 0.044211 0.001200 NO Predicted change in Energy=-1.010598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.184628 -1.393021 0.204481 2 6 0 -3.056915 -0.351090 -0.098250 3 1 0 -3.392060 -0.262340 -1.131084 4 1 0 -3.694290 0.271605 0.527793 5 6 0 -1.600338 0.079674 0.045671 6 6 0 -0.703200 -0.892538 -0.738661 7 1 0 -1.104821 -0.985540 -1.749506 8 1 0 -0.807461 -1.881261 -0.280622 9 6 0 0.778410 -0.543085 -0.854063 10 1 0 0.907742 0.399583 -1.385195 11 1 0 1.266651 -1.310180 -1.457203 12 6 0 1.509587 -0.456103 0.470953 13 1 0 1.182906 0.377582 1.084270 14 1 0 1.422505 -1.379028 1.042663 15 6 0 -1.427654 1.519817 -0.412372 16 1 0 -1.594686 1.602752 -1.485959 17 1 0 -0.426975 1.885436 -0.190272 18 1 0 -2.141196 2.161091 0.102014 19 8 0 -1.241181 0.071609 1.430943 20 1 0 -1.523099 -0.757842 1.816386 21 8 0 2.931272 -0.306107 0.245999 22 8 0 3.232226 0.895743 -0.144519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092509 0.000000 3 H 1.762158 1.089470 0.000000 4 H 1.770668 1.089003 1.768704 0.000000 5 C 2.168877 1.525742 2.170713 2.157293 0.000000 6 C 2.701386 2.498652 2.789465 3.450471 1.537930 7 H 2.882656 2.634358 2.477282 3.670402 2.145433 8 H 2.474799 2.726669 3.166124 3.690819 2.140184 9 C 4.189102 3.913799 4.189078 4.751661 2.618356 10 H 4.742150 4.235356 4.357868 4.985439 2.905200 11 H 4.752046 4.632475 4.786221 5.572538 3.522776 12 C 4.794213 4.603037 5.160447 5.254819 3.184266 13 H 4.794207 4.461547 5.123243 4.909984 2.985613 14 H 4.682779 4.735350 5.399278 5.401043 3.501340 15 C 3.457179 2.500691 2.748004 2.753104 1.521063 16 H 3.789480 2.807374 2.614395 3.199295 2.160021 17 H 4.302181 3.453563 3.780185 3.714217 2.166385 18 H 3.705531 2.681362 2.993027 2.482648 2.151278 19 O 2.725131 2.411223 3.361813 2.621722 1.431097 20 H 2.400493 2.486738 3.525069 2.726592 1.960313 21 O 6.211871 5.998242 6.471692 6.656668 4.552411 22 O 6.821749 6.411710 6.796737 6.987000 4.904673 6 7 8 9 10 6 C 0.000000 7 H 1.091676 0.000000 8 H 1.094643 1.745955 0.000000 9 C 1.526631 2.131700 2.152797 0.000000 10 H 2.163958 2.470162 3.060106 1.089702 0.000000 11 H 2.137999 2.411371 2.452022 1.091143 1.748511 12 C 2.559310 3.470716 2.822171 1.515867 2.130657 13 H 2.914392 3.888713 3.305581 2.183662 2.484846 14 H 2.815743 3.786611 2.641225 2.170536 3.053347 15 C 2.539833 2.858140 3.459671 3.052436 2.766836 16 H 2.753120 2.647391 3.769735 3.261210 2.778474 17 H 2.845026 3.336644 3.786943 2.791288 2.327461 18 H 3.478393 3.795193 4.273859 4.092768 3.822398 19 O 2.434376 3.354314 2.632730 3.110924 3.557537 20 H 2.686753 3.597553 2.484281 3.531906 4.183149 21 O 3.810885 4.553429 4.091034 2.429220 2.693225 22 O 4.363317 4.992513 4.904013 2.931705 2.681171 11 12 13 14 15 11 H 0.000000 12 C 2.122794 0.000000 13 H 3.051990 1.085316 0.000000 14 H 2.505666 1.089139 1.773363 0.000000 15 C 4.044729 3.648548 3.218643 4.317850 0.000000 16 H 4.083289 4.207719 3.977705 4.938459 1.089664 17 H 3.832160 3.109711 2.547509 3.949358 1.088284 18 H 5.108258 4.507110 3.898126 5.110501 1.088563 19 O 4.066934 2.960875 2.467793 3.057830 2.351571 20 H 4.336377 3.331429 3.024508 3.108231 3.188134 21 O 2.584575 1.447167 2.055945 2.015493 4.771549 22 O 3.233067 2.274595 2.445020 3.139916 4.709107 16 17 18 19 20 16 H 0.000000 17 H 1.766993 0.000000 18 H 1.769767 1.760673 0.000000 19 O 3.313259 2.565393 2.634771 0.000000 20 H 4.059927 3.495008 3.441116 0.957096 0.000000 21 O 5.208427 4.033735 5.642493 4.353863 4.744639 22 O 5.059486 3.790955 5.525898 4.813797 5.403018 21 22 21 O 0.000000 22 O 1.299045 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 -3.187709 -1.369106 0.182312 2 6 0 -3.049576 -0.326406 -0.113105 3 1 0 -3.378861 -0.228195 -1.146967 4 1 0 -3.684660 0.297752 0.513810 5 6 0 -1.590084 0.090880 0.040662 6 6 0 -0.697468 -0.884001 -0.745515 7 1 0 -1.094893 -0.967100 -1.758878 8 1 0 -0.812458 -1.874688 -0.294340 9 6 0 0.787634 -0.546586 -0.851462 10 1 0 0.927658 0.398298 -1.375901 11 1 0 1.272240 -1.313997 -1.457127 12 6 0 1.513001 -0.474346 0.477627 13 1 0 1.190468 0.358196 1.094682 14 1 0 1.415194 -1.400110 1.042975 15 6 0 -1.402803 1.532372 -0.407289 16 1 0 -1.563833 1.623581 -1.481123 17 1 0 -0.400131 1.887942 -0.177982 18 1 0 -2.113343 2.176474 0.107721 19 8 0 -1.237831 0.070897 1.427585 20 1 0 -1.528746 -0.758535 1.806323 21 8 0 2.937010 -0.335161 0.260560 22 8 0 3.250178 0.866517 -0.120772 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3240760 0.7657428 0.7536186 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 493.1414064762 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 = 493.1260203188 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r028-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000220 -0.003487 -0.002363 Ang= 0.48 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) = -462.045639459 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 -0.000126098 -0.000296495 0.000154237 2 6 -0.000056548 -0.000300319 -0.000221115 3 1 -0.000146624 0.000000200 -0.000431411 4 1 -0.000117989 0.000307512 0.000186161 5 6 0.000272482 -0.000203685 -0.000071310 6 6 -0.000099514 -0.000027200 0.000386036 7 1 -0.000199032 0.000003143 -0.000361099 8 1 -0.000158824 -0.000522750 0.000243543 9 6 -0.000235300 0.000551869 -0.000075322 10 1 0.000121592 0.000568777 -0.000092764 11 1 0.000056435 -0.000370768 -0.000386923 12 6 -0.000383046 0.001307881 0.000046402 13 1 -0.000329256 0.000346619 0.000042831 14 1 0.000454292 -0.000481390 0.000140201 15 6 0.000372754 -0.000241045 -0.000003626 16 1 -0.000117850 -0.000054627 -0.000361503 17 1 0.000635519 -0.000065758 0.000150021 18 1 -0.000253817 0.000255808 0.000229442 19 8 0.000064423 0.001244163 0.000084247 20 1 -0.000330322 -0.001058722 0.000338536 21 8 0.000527165 -0.003209142 0.000675884 22 8 0.000049559 0.002245930 -0.000672466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209142 RMS 0.000620034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291251 RMS 0.000392509 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= -2.38D-05 DEPred=-1.01D-04 R= 2.35D-01 Trust test= 2.35D-01 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00255 0.00283 0.00366 0.00390 0.00612 Eigenvalues --- 0.00792 0.00961 0.03285 0.03430 0.04213 Eigenvalues --- 0.04700 0.04844 0.04960 0.05378 0.05510 Eigenvalues --- 0.05556 0.05569 0.05659 0.06122 0.06887 Eigenvalues --- 0.08638 0.09064 0.11605 0.12461 0.12792 Eigenvalues --- 0.13902 0.15565 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16019 0.16557 0.16970 Eigenvalues --- 0.21528 0.22286 0.24659 0.26423 0.27912 Eigenvalues --- 0.28994 0.29446 0.29819 0.31678 0.33725 Eigenvalues --- 0.33936 0.33974 0.34062 0.34241 0.34255 Eigenvalues --- 0.34280 0.34318 0.34362 0.34443 0.34860 Eigenvalues --- 0.35573 0.37776 0.39980 0.53259 0.54582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.47943204D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46065 0.36609 0.17326 Iteration 1 RMS(Cart)= 0.02305462 RMS(Int)= 0.00011305 Iteration 2 RMS(Cart)= 0.00020767 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06454 0.00034 0.00016 0.00072 0.00088 2.06542 R2 2.05880 0.00045 0.00035 0.00070 0.00105 2.05985 R3 2.05792 0.00035 0.00027 0.00059 0.00086 2.05878 R4 2.88323 0.00054 -0.00128 0.00303 0.00175 2.88499 R5 2.90627 -0.00035 -0.00199 0.00158 -0.00041 2.90586 R6 2.87439 -0.00003 -0.00097 0.00149 0.00052 2.87491 R7 2.70438 0.00034 0.00215 -0.00065 0.00150 2.70588 R8 2.06297 0.00041 0.00040 0.00061 0.00101 2.06398 R9 2.06858 0.00059 0.00023 0.00096 0.00119 2.06977 R10 2.88491 0.00050 0.00032 0.00066 0.00098 2.88589 R11 2.05924 0.00055 0.00026 0.00093 0.00119 2.06043 R12 2.06196 0.00050 0.00020 0.00097 0.00116 2.06312 R13 2.86457 0.00037 -0.00080 0.00196 0.00116 2.86573 R14 2.05095 0.00039 -0.00035 0.00142 0.00107 2.05202 R15 2.05818 0.00045 0.00030 0.00064 0.00095 2.05912 R16 2.73475 0.00047 0.00275 -0.00102 0.00173 2.73648 R17 2.05917 0.00037 0.00031 0.00059 0.00090 2.06007 R18 2.05656 0.00059 0.00032 0.00087 0.00119 2.05775 R19 2.05709 0.00043 0.00023 0.00074 0.00097 2.05806 R20 1.80865 0.00115 0.00068 0.00102 0.00170 1.81035 R21 2.45484 0.00229 0.00423 -0.00070 0.00353 2.45837 A1 1.88013 -0.00004 0.00027 -0.00029 -0.00002 1.88011 A2 1.89401 0.00002 0.00046 -0.00057 -0.00011 1.89390 A3 1.93341 0.00014 -0.00001 0.00071 0.00069 1.93411 A4 1.89480 0.00005 0.00022 -0.00038 -0.00016 1.89464 A5 1.93918 0.00004 -0.00063 0.00102 0.00039 1.93957 A6 1.92100 -0.00021 -0.00026 -0.00054 -0.00080 1.92019 A7 1.90743 0.00002 0.00044 0.00028 0.00073 1.90816 A8 1.92547 0.00053 0.00138 0.00024 0.00162 1.92710 A9 1.90637 -0.00022 -0.00086 0.00197 0.00111 1.90748 A10 1.95921 -0.00069 -0.00034 -0.00253 -0.00287 1.95635 A11 1.92165 0.00046 0.00029 0.00032 0.00062 1.92227 A12 1.84246 -0.00009 -0.00099 -0.00019 -0.00117 1.84129 A13 1.88754 0.00010 -0.00069 0.00009 -0.00061 1.88694 A14 1.87761 0.00008 0.00112 0.00039 0.00152 1.87913 A15 2.04878 -0.00046 -0.00099 -0.00166 -0.00264 2.04613 A16 1.84987 -0.00007 0.00066 -0.00019 0.00047 1.85034 A17 1.88236 -0.00012 -0.00176 0.00037 -0.00139 1.88097 A18 1.90797 0.00050 0.00178 0.00111 0.00290 1.91087 A19 1.92842 -0.00002 0.00049 -0.00027 0.00022 1.92864 A20 1.89138 -0.00039 -0.00096 0.00032 -0.00065 1.89073 A21 1.99894 0.00063 0.00028 -0.00034 -0.00007 1.99888 A22 1.86046 0.00013 0.00057 -0.00014 0.00042 1.86088 A23 1.89564 -0.00039 -0.00098 -0.00005 -0.00103 1.89461 A24 1.88355 0.00002 0.00065 0.00053 0.00117 1.88471 A25 1.97452 -0.00023 0.00019 -0.00016 0.00004 1.97456 A26 1.95157 0.00024 0.00123 -0.00076 0.00048 1.95205 A27 1.92189 -0.00010 -0.00241 0.00196 -0.00045 1.92144 A28 1.90733 0.00013 0.00301 -0.00184 0.00117 1.90851 A29 1.87961 0.00038 0.00016 0.00183 0.00199 1.88160 A30 1.82138 -0.00043 -0.00246 -0.00098 -0.00344 1.81795 A31 1.92981 -0.00007 -0.00006 -0.00014 -0.00020 1.92960 A32 1.94016 -0.00038 -0.00142 0.00017 -0.00125 1.93891 A33 1.91883 0.00010 -0.00048 0.00093 0.00044 1.91927 A34 1.89278 0.00018 0.00093 -0.00069 0.00024 1.89302 A35 1.89679 0.00004 0.00062 -0.00033 0.00029 1.89708 A36 1.88428 0.00015 0.00048 0.00004 0.00052 1.88480 A37 1.89736 -0.00023 -0.00283 0.00209 -0.00075 1.89661 A38 1.95004 -0.00122 -0.00473 0.00200 -0.00272 1.94732 D1 0.95387 0.00038 0.00666 0.00097 0.00763 0.96150 D2 3.11601 -0.00012 0.00746 -0.00186 0.00560 3.12161 D3 -1.14944 -0.00005 0.00655 -0.00080 0.00575 -1.14369 D4 -1.13528 0.00031 0.00675 0.00019 0.00694 -1.12834 D5 1.02686 -0.00019 0.00755 -0.00263 0.00491 1.03177 D6 3.04459 -0.00012 0.00664 -0.00158 0.00506 3.04965 D7 3.04853 0.00036 0.00705 0.00037 0.00742 3.05595 D8 -1.07251 -0.00014 0.00785 -0.00246 0.00539 -1.06712 D9 0.94523 -0.00007 0.00694 -0.00141 0.00553 0.95076 D10 0.88861 -0.00003 -0.02119 -0.00699 -0.02818 0.86043 D11 -1.10238 -0.00004 -0.02218 -0.00700 -0.02918 -1.13156 D12 3.02170 -0.00044 -0.02480 -0.00761 -0.03240 2.98929 D13 -1.25352 -0.00025 -0.02304 -0.00578 -0.02882 -1.28234 D14 3.03867 -0.00026 -0.02403 -0.00579 -0.02982 3.00885 D15 0.87956 -0.00066 -0.02664 -0.00640 -0.03304 0.84652 D16 2.98255 -0.00001 -0.02179 -0.00418 -0.02597 2.95657 D17 0.99156 -0.00002 -0.02278 -0.00420 -0.02698 0.96458 D18 -1.16755 -0.00042 -0.02540 -0.00480 -0.03020 -1.19775 D19 -1.17338 0.00000 0.00173 0.00447 0.00619 -1.16719 D20 3.00647 0.00008 0.00154 0.00532 0.00685 3.01332 D21 0.92104 0.00007 0.00215 0.00456 0.00671 0.92775 D22 0.95853 -0.00007 0.00305 0.00325 0.00629 0.96482 D23 -1.14481 0.00000 0.00286 0.00410 0.00695 -1.13785 D24 3.05295 -0.00001 0.00347 0.00334 0.00681 3.05976 D25 3.05233 0.00005 0.00260 0.00211 0.00471 3.05705 D26 0.94900 0.00012 0.00241 0.00296 0.00537 0.95437 D27 -1.13643 0.00011 0.00302 0.00220 0.00523 -1.13120 D28 0.84509 -0.00007 -0.01071 0.01163 0.00092 0.84601 D29 -1.24949 -0.00023 -0.01090 0.00985 -0.00105 -1.25055 D30 2.91535 0.00040 -0.01007 0.01282 0.00274 2.91809 D31 -1.08267 0.00015 0.00184 0.00138 0.00322 -1.07945 D32 -3.11506 0.00023 0.00145 0.00152 0.00297 -3.11209 D33 1.06459 0.00008 0.00115 0.00084 0.00199 1.06658 D34 1.05308 -0.00014 -0.00120 0.00062 -0.00058 1.05250 D35 -0.97931 -0.00006 -0.00159 0.00076 -0.00084 -0.98015 D36 -3.08285 -0.00021 -0.00190 0.00008 -0.00182 -3.08466 D37 3.05684 -0.00003 -0.00044 0.00116 0.00072 3.05756 D38 1.02445 0.00006 -0.00083 0.00130 0.00047 1.02492 D39 -1.07908 -0.00010 -0.00114 0.00062 -0.00052 -1.07960 D40 -1.17556 -0.00009 -0.00923 0.00604 -0.00319 -1.17875 D41 0.98697 0.00009 -0.00408 0.00286 -0.00122 0.98575 D42 3.00346 -0.00036 -0.00786 0.00241 -0.00544 2.99802 D43 0.98927 0.00002 -0.00915 0.00540 -0.00374 0.98553 D44 -3.13138 0.00020 -0.00400 0.00223 -0.00177 -3.13316 D45 -1.11489 -0.00024 -0.00777 0.00178 -0.00600 -1.12089 D46 2.99976 -0.00002 -0.00865 0.00548 -0.00317 2.99659 D47 -1.12090 0.00016 -0.00350 0.00230 -0.00120 -1.12209 D48 0.89559 -0.00028 -0.00727 0.00185 -0.00542 0.89017 D49 1.30959 -0.00003 0.00495 -0.00290 0.00206 1.31165 D50 -0.85076 0.00006 0.00612 -0.00512 0.00100 -0.84976 D51 -2.87655 -0.00005 0.00381 -0.00336 0.00044 -2.87611 Item Value Threshold Converged? Maximum Force 0.002291 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.062133 0.001800 NO RMS Displacement 0.023066 0.001200 NO Predicted change in Energy=-5.562644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.207821 -1.385293 0.188046 2 6 0 -3.063062 -0.344577 -0.112866 3 1 0 -3.382586 -0.251795 -1.150867 4 1 0 -3.702111 0.286037 0.504272 5 6 0 -1.603116 0.069994 0.052681 6 6 0 -0.705514 -0.905433 -0.726693 7 1 0 -1.112145 -1.009242 -1.735058 8 1 0 -0.801462 -1.891261 -0.259184 9 6 0 0.772745 -0.544263 -0.855108 10 1 0 0.890737 0.395613 -1.395046 11 1 0 1.263131 -1.313014 -1.455506 12 6 0 1.511929 -0.438566 0.464797 13 1 0 1.184050 0.400282 1.071402 14 1 0 1.435716 -1.356586 1.046817 15 6 0 -1.406515 1.510596 -0.395066 16 1 0 -1.563913 1.602284 -1.469880 17 1 0 -0.401508 1.859467 -0.162729 18 1 0 -2.114850 2.159471 0.118069 19 8 0 -1.260803 0.051326 1.442928 20 1 0 -1.555978 -0.778268 1.820287 21 8 0 2.932417 -0.285777 0.228556 22 8 0 3.223454 0.915761 -0.176385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092975 0.000000 3 H 1.762966 1.090023 0.000000 4 H 1.771346 1.089457 1.769419 0.000000 5 C 2.170545 1.526669 2.172232 2.157867 0.000000 6 C 2.707130 2.499875 2.788168 3.451733 1.537716 7 H 2.869077 2.622854 2.463719 3.660638 2.145184 8 H 2.499316 2.743806 3.185145 3.706379 2.141595 9 C 4.200049 3.912060 4.176097 4.749910 2.616506 10 H 4.740884 4.221894 4.328978 4.971284 2.901937 11 H 4.764022 4.632116 4.775111 5.572371 3.521748 12 C 4.821713 4.612273 5.157667 5.264296 3.183076 13 H 4.822564 4.471606 5.120337 4.920290 2.985829 14 H 4.722367 4.754790 5.409845 5.421239 3.501134 15 C 3.459899 2.503089 2.753565 2.752838 1.521336 16 H 3.791671 2.806992 2.616668 3.194005 2.160472 17 H 4.304289 3.456033 3.784266 3.716793 2.166212 18 H 3.710100 2.687507 3.005256 2.485620 2.152223 19 O 2.725708 2.413581 3.364762 2.626051 1.431892 20 H 2.400265 2.489270 3.527240 2.733226 1.961173 21 O 6.238037 6.005481 6.463995 6.664830 4.552864 22 O 6.840246 6.411924 6.778833 6.987367 4.905463 6 7 8 9 10 6 C 0.000000 7 H 1.092211 0.000000 8 H 1.095275 1.747194 0.000000 9 C 1.527149 2.131508 2.155843 0.000000 10 H 2.165048 2.469972 3.063252 1.090331 0.000000 11 H 2.138424 2.410884 2.455220 1.091758 1.749783 12 C 2.560208 3.471425 2.825995 1.516481 2.130903 13 H 2.916931 3.890435 3.311175 2.184668 2.483831 14 H 2.816690 3.788281 2.645086 2.171800 3.054488 15 C 2.537435 2.869114 3.457916 3.030389 2.742355 16 H 2.752784 2.663546 3.775178 3.231962 2.736231 17 H 2.838159 3.347642 3.773224 2.763363 2.308975 18 H 3.477570 3.805291 4.275013 4.073752 3.799245 19 O 2.435362 3.353580 2.623323 3.125862 3.577954 20 H 2.688227 3.590378 2.476337 3.554637 4.207466 21 O 3.811958 4.553863 4.093571 2.430088 2.696078 22 O 4.365361 4.993247 4.907767 2.932287 2.682771 11 12 13 14 15 11 H 0.000000 12 C 2.124647 0.000000 13 H 3.053998 1.085882 0.000000 14 H 2.508646 1.089640 1.774972 0.000000 15 C 4.027942 3.613296 3.177160 4.286961 0.000000 16 H 4.060954 4.167595 3.931185 4.907795 1.090140 17 H 3.808796 3.055484 2.483202 3.896330 1.088912 18 H 5.093629 4.474767 3.858281 5.082495 1.089076 19 O 4.078308 2.980734 2.497420 3.067628 2.351366 20 H 4.354785 3.371172 3.075315 3.143715 3.188890 21 O 2.584144 1.448083 2.058605 2.014025 4.737319 22 O 3.232097 2.274782 2.445784 3.139393 4.673143 16 17 18 19 20 16 H 0.000000 17 H 1.768041 0.000000 18 H 1.770755 1.761929 0.000000 19 O 3.313879 2.566300 2.632285 0.000000 20 H 4.061069 3.496112 3.440958 0.957995 0.000000 21 O 5.163956 3.983746 5.609488 4.378520 4.787677 22 O 5.006329 3.745814 5.489173 4.845409 5.449716 21 22 21 O 0.000000 22 O 1.300912 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 -3.218664 -1.340150 0.154799 2 6 0 -3.054781 -0.300996 -0.141670 3 1 0 -3.361673 -0.200632 -1.182772 4 1 0 -3.690708 0.337729 0.470330 5 6 0 -1.590529 0.090727 0.040646 6 6 0 -0.699624 -0.896309 -0.731764 7 1 0 -1.096932 -0.991255 -1.744708 8 1 0 -0.815656 -1.881763 -0.268034 9 6 0 0.785281 -0.557498 -0.843344 10 1 0 0.923429 0.381860 -1.379388 11 1 0 1.270279 -1.332109 -1.440579 12 6 0 1.511764 -0.466569 0.484688 13 1 0 1.190250 0.375625 1.090062 14 1 0 1.415270 -1.384823 1.063319 15 6 0 -1.367119 1.529307 -0.400988 16 1 0 -1.511535 1.626188 -1.477168 17 1 0 -0.359451 1.862133 -0.156940 18 1 0 -2.070924 2.187623 0.106324 19 8 0 -1.263506 0.063204 1.434422 20 1 0 -1.575372 -0.762748 1.806304 21 8 0 2.936880 -0.334948 0.264094 22 8 0 3.250594 0.863037 -0.134386 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3258582 0.7655370 0.7536210 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 493.0374672163 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 = 493.0220494161 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r028-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001589 0.001475 0.001835 Ang= 0.33 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) = -462.045693700 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 0.000018680 -0.000036628 0.000049466 2 6 0.000060023 -0.000017496 0.000016000 3 1 0.000037538 0.000025150 -0.000065064 4 1 -0.000009143 0.000058287 0.000064955 5 6 0.000103377 -0.000023131 0.000077119 6 6 -0.000015250 -0.000034888 0.000042390 7 1 -0.000005411 -0.000001489 -0.000057919 8 1 -0.000032806 -0.000075937 0.000030888 9 6 0.000042996 0.000072282 -0.000036662 10 1 0.000042950 0.000022934 -0.000014704 11 1 0.000019560 -0.000055996 -0.000036364 12 6 -0.000064809 0.000202544 -0.000067588 13 1 -0.000041166 0.000058444 0.000008913 14 1 0.000096234 -0.000101726 0.000028118 15 6 0.000017763 -0.000011214 0.000068184 16 1 -0.000039859 -0.000023925 -0.000066687 17 1 0.000011017 0.000026152 0.000037490 18 1 -0.000055949 0.000029770 0.000037440 19 8 -0.000130221 0.000377245 -0.000136137 20 1 0.000008953 -0.000269408 -0.000024695 21 8 -0.000052734 -0.000929136 0.000283088 22 8 -0.000011742 0.000708166 -0.000238231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929136 RMS 0.000170565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725850 RMS 0.000098571 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= -5.42D-05 DEPred=-5.56D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 8.4853D-01 2.8118D-01 Trust test= 9.75D-01 RLast= 9.37D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00255 0.00287 0.00367 0.00400 0.00647 Eigenvalues --- 0.00791 0.00934 0.03321 0.03433 0.04356 Eigenvalues --- 0.04704 0.04897 0.04953 0.05385 0.05496 Eigenvalues --- 0.05562 0.05572 0.05659 0.06119 0.07166 Eigenvalues --- 0.08643 0.09045 0.11605 0.12453 0.12771 Eigenvalues --- 0.13783 0.15925 0.15994 0.15994 0.16000 Eigenvalues --- 0.16000 0.16013 0.16152 0.16593 0.17044 Eigenvalues --- 0.21908 0.22843 0.24857 0.26377 0.28137 Eigenvalues --- 0.29204 0.29516 0.29968 0.32598 0.33690 Eigenvalues --- 0.33936 0.33958 0.34028 0.34196 0.34241 Eigenvalues --- 0.34271 0.34318 0.34332 0.34381 0.34683 Eigenvalues --- 0.35651 0.38068 0.39263 0.52970 0.55465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.05391912D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87674 0.04148 0.03329 0.04848 Iteration 1 RMS(Cart)= 0.00264596 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06542 0.00005 -0.00007 0.00027 0.00020 2.06562 R2 2.05985 0.00005 -0.00005 0.00028 0.00023 2.06008 R3 2.05878 0.00008 -0.00005 0.00032 0.00027 2.05905 R4 2.88499 -0.00012 -0.00044 0.00027 -0.00017 2.88481 R5 2.90586 0.00010 -0.00043 0.00076 0.00034 2.90620 R6 2.87491 -0.00001 -0.00028 0.00031 0.00003 2.87494 R7 2.70588 -0.00019 0.00022 -0.00058 -0.00036 2.70553 R8 2.06398 0.00006 -0.00004 0.00027 0.00023 2.06421 R9 2.06977 0.00008 -0.00009 0.00043 0.00034 2.07011 R10 2.88589 0.00003 -0.00015 0.00038 0.00022 2.88612 R11 2.06043 0.00003 -0.00008 0.00027 0.00019 2.06062 R12 2.06312 0.00007 -0.00009 0.00038 0.00029 2.06341 R13 2.86573 -0.00002 -0.00031 0.00038 0.00006 2.86580 R14 2.05202 0.00006 -0.00016 0.00042 0.00026 2.05228 R15 2.05912 0.00009 -0.00006 0.00039 0.00033 2.05946 R16 2.73648 -0.00009 0.00030 -0.00044 -0.00014 2.73634 R17 2.06007 0.00007 -0.00004 0.00031 0.00026 2.06033 R18 2.05775 0.00003 -0.00007 0.00024 0.00018 2.05792 R19 2.05806 0.00007 -0.00007 0.00034 0.00028 2.05833 R20 1.81035 0.00022 -0.00007 0.00058 0.00052 1.81087 R21 2.45837 0.00073 0.00040 0.00091 0.00131 2.45968 A1 1.88011 0.00006 0.00006 0.00034 0.00039 1.88050 A2 1.89390 0.00003 0.00010 -0.00005 0.00005 1.89395 A3 1.93411 -0.00002 -0.00008 0.00003 -0.00005 1.93405 A4 1.89464 0.00006 0.00006 0.00022 0.00028 1.89492 A5 1.93957 -0.00006 -0.00015 -0.00013 -0.00028 1.93929 A6 1.92019 -0.00004 0.00002 -0.00038 -0.00036 1.91983 A7 1.90816 -0.00008 0.00005 -0.00050 -0.00045 1.90771 A8 1.92710 -0.00003 0.00013 -0.00036 -0.00023 1.92687 A9 1.90748 -0.00001 -0.00017 -0.00035 -0.00053 1.90695 A10 1.95635 0.00012 0.00020 0.00057 0.00077 1.95712 A11 1.92227 0.00004 -0.00012 0.00074 0.00062 1.92289 A12 1.84129 -0.00004 -0.00011 -0.00009 -0.00020 1.84109 A13 1.88694 -0.00003 0.00008 -0.00024 -0.00016 1.88678 A14 1.87913 -0.00004 0.00002 -0.00009 -0.00008 1.87905 A15 2.04613 0.00012 -0.00015 0.00053 0.00038 2.04652 A16 1.85034 0.00001 0.00014 -0.00026 -0.00012 1.85021 A17 1.88097 -0.00003 -0.00004 -0.00021 -0.00025 1.88072 A18 1.91087 -0.00003 -0.00002 0.00019 0.00017 1.91104 A19 1.92864 0.00006 0.00006 0.00046 0.00052 1.92916 A20 1.89073 0.00001 -0.00003 -0.00019 -0.00022 1.89052 A21 1.99888 -0.00010 -0.00016 -0.00017 -0.00033 1.99855 A22 1.86088 -0.00002 0.00012 -0.00010 0.00002 1.86091 A23 1.89461 0.00002 -0.00007 0.00009 0.00002 1.89464 A24 1.88471 0.00003 0.00009 -0.00010 -0.00001 1.88471 A25 1.97456 -0.00003 0.00001 -0.00008 -0.00007 1.97449 A26 1.95205 0.00006 0.00019 0.00018 0.00037 1.95242 A27 1.92144 -0.00005 -0.00040 0.00008 -0.00032 1.92112 A28 1.90851 0.00002 0.00044 0.00006 0.00050 1.90900 A29 1.88160 0.00005 -0.00017 0.00069 0.00052 1.88212 A30 1.81795 -0.00006 -0.00010 -0.00098 -0.00107 1.81687 A31 1.92960 -0.00005 0.00000 -0.00026 -0.00026 1.92934 A32 1.93891 0.00003 -0.00015 0.00028 0.00013 1.93904 A33 1.91927 -0.00002 -0.00014 -0.00003 -0.00017 1.91910 A34 1.89302 0.00003 0.00015 0.00021 0.00036 1.89338 A35 1.89708 0.00002 0.00010 -0.00012 -0.00003 1.89705 A36 1.88480 0.00000 0.00006 -0.00008 -0.00002 1.88478 A37 1.89661 -0.00017 -0.00050 -0.00047 -0.00097 1.89564 A38 1.94732 -0.00044 -0.00067 -0.00106 -0.00173 1.94559 D1 0.96150 -0.00002 0.00031 0.00157 0.00188 0.96338 D2 3.12161 0.00006 0.00069 0.00171 0.00239 3.12401 D3 -1.14369 -0.00001 0.00053 0.00118 0.00172 -1.14198 D4 -1.12834 -0.00003 0.00039 0.00121 0.00160 -1.12674 D5 1.03177 0.00005 0.00077 0.00135 0.00212 1.03389 D6 3.04965 -0.00002 0.00061 0.00083 0.00144 3.05109 D7 3.05595 -0.00003 0.00039 0.00128 0.00167 3.05762 D8 -1.06712 0.00005 0.00077 0.00141 0.00219 -1.06493 D9 0.95076 -0.00002 0.00062 0.00089 0.00151 0.95227 D10 0.86043 0.00001 0.00112 0.00107 0.00219 0.86262 D11 -1.13156 0.00003 0.00091 0.00154 0.00245 -1.12911 D12 2.98929 0.00003 0.00103 0.00098 0.00201 2.99130 D13 -1.28234 0.00002 0.00078 0.00149 0.00228 -1.28007 D14 3.00885 0.00004 0.00057 0.00196 0.00254 3.01139 D15 0.84652 0.00004 0.00069 0.00140 0.00209 0.84861 D16 2.95657 -0.00002 0.00087 0.00078 0.00165 2.95822 D17 0.96458 0.00000 0.00066 0.00125 0.00191 0.96649 D18 -1.19775 -0.00001 0.00077 0.00069 0.00146 -1.19629 D19 -1.16719 0.00001 -0.00022 -0.00041 -0.00063 -1.16782 D20 3.01332 -0.00002 -0.00031 -0.00069 -0.00100 3.01232 D21 0.92775 -0.00001 -0.00020 -0.00075 -0.00094 0.92681 D22 0.96482 -0.00003 0.00008 -0.00091 -0.00083 0.96399 D23 -1.13785 -0.00005 -0.00001 -0.00119 -0.00120 -1.13905 D24 3.05976 -0.00005 0.00011 -0.00125 -0.00114 3.05862 D25 3.05705 0.00006 -0.00002 0.00024 0.00022 3.05726 D26 0.95437 0.00003 -0.00011 -0.00004 -0.00015 0.95422 D27 -1.13120 0.00003 0.00001 -0.00010 -0.00009 -1.13129 D28 0.84601 0.00007 -0.00205 0.00852 0.00647 0.85248 D29 -1.25055 0.00014 -0.00193 0.00890 0.00697 -1.24358 D30 2.91809 0.00001 -0.00204 0.00787 0.00583 2.92392 D31 -1.07945 0.00001 -0.00003 0.00158 0.00155 -1.07790 D32 -3.11209 -0.00001 -0.00019 0.00156 0.00136 -3.11073 D33 1.06658 0.00000 -0.00019 0.00194 0.00174 1.06832 D34 1.05250 0.00002 -0.00006 0.00147 0.00141 1.05391 D35 -0.98015 0.00000 -0.00022 0.00145 0.00122 -0.97892 D36 -3.08466 0.00002 -0.00022 0.00183 0.00161 -3.08306 D37 3.05756 0.00001 0.00008 0.00115 0.00122 3.05878 D38 1.02492 -0.00001 -0.00009 0.00112 0.00103 1.02595 D39 -1.07960 0.00000 -0.00009 0.00150 0.00142 -1.07818 D40 -1.17875 -0.00003 -0.00098 0.00062 -0.00036 -1.17912 D41 0.98575 0.00003 -0.00024 0.00077 0.00054 0.98629 D42 2.99802 -0.00004 -0.00049 -0.00028 -0.00076 2.99725 D43 0.98553 0.00000 -0.00107 0.00116 0.00009 0.98562 D44 -3.13316 0.00005 -0.00032 0.00132 0.00099 -3.13216 D45 -1.12089 -0.00002 -0.00058 0.00027 -0.00030 -1.12119 D46 2.99659 0.00000 -0.00091 0.00104 0.00013 2.99672 D47 -1.12209 0.00005 -0.00017 0.00120 0.00103 -1.12106 D48 0.89017 -0.00001 -0.00042 0.00015 -0.00027 0.88991 D49 1.31165 -0.00003 0.00073 -0.00247 -0.00174 1.30991 D50 -0.84976 0.00000 0.00108 -0.00288 -0.00180 -0.85156 D51 -2.87611 -0.00002 0.00071 -0.00278 -0.00207 -2.87818 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.010410 0.001800 NO RMS Displacement 0.002647 0.001200 NO Predicted change in Energy=-2.821503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.206226 -1.385336 0.191608 2 6 0 -3.062611 -0.345189 -0.112196 3 1 0 -3.382012 -0.255230 -1.150614 4 1 0 -3.702122 0.286578 0.503538 5 6 0 -1.603210 0.071383 0.052287 6 6 0 -0.705163 -0.904100 -0.726854 7 1 0 -1.111299 -1.007436 -1.735601 8 1 0 -0.801896 -1.890235 -0.259732 9 6 0 0.773412 -0.543516 -0.854688 10 1 0 0.892497 0.397212 -1.393105 11 1 0 1.263276 -1.311892 -1.456268 12 6 0 1.512303 -0.440731 0.465649 13 1 0 1.184909 0.397508 1.073606 14 1 0 1.436045 -1.359968 1.046070 15 6 0 -1.409134 1.512079 -0.396320 16 1 0 -1.566833 1.602595 -1.471331 17 1 0 -0.404782 1.863103 -0.163958 18 1 0 -2.118937 2.159917 0.116406 19 8 0 -1.261053 0.054466 1.442401 20 1 0 -1.550470 -0.778040 1.818500 21 8 0 2.932914 -0.289390 0.229666 22 8 0 3.223183 0.912976 -0.175595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093082 0.000000 3 H 1.763405 1.090147 0.000000 4 H 1.771584 1.089602 1.769815 0.000000 5 C 2.170507 1.526578 2.172046 2.157631 0.000000 6 C 2.707486 2.499550 2.786777 3.451572 1.537894 7 H 2.871526 2.623287 2.462552 3.660681 2.145313 8 H 2.497886 2.742220 3.181810 3.705727 2.141823 9 C 4.200109 3.912250 4.175910 4.750183 2.617066 10 H 4.742185 4.223123 4.330809 4.971923 2.902391 11 H 4.764172 4.631884 4.773747 5.572354 3.522205 12 C 4.819947 4.612252 5.157619 5.265039 3.184265 13 H 4.820635 4.472042 5.121522 4.921418 2.987149 14 H 4.720321 4.754921 5.409209 5.422750 3.503347 15 C 3.459799 2.502829 2.754013 2.751252 1.521354 16 H 3.792190 2.806860 2.617107 3.192408 2.160404 17 H 4.304285 3.455906 3.784801 3.715297 2.166391 18 H 3.708999 2.686696 3.005600 2.483091 2.152223 19 O 2.724190 2.412905 3.364239 2.625673 1.431703 20 H 2.399399 2.490285 3.527537 2.737178 1.960564 21 O 6.236312 6.005523 6.464103 6.665617 4.553904 22 O 6.837717 6.410788 6.778198 6.986662 4.904516 6 7 8 9 10 6 C 0.000000 7 H 1.092335 0.000000 8 H 1.095456 1.747356 0.000000 9 C 1.527267 2.131516 2.156205 0.000000 10 H 2.165599 2.470938 3.063971 1.090433 0.000000 11 H 2.138478 2.410254 2.455833 1.091910 1.750001 12 C 2.560064 3.471302 2.825377 1.516514 2.131026 13 H 2.916884 3.890769 3.310432 2.184760 2.483983 14 H 2.817064 3.788263 2.644747 2.172225 3.054947 15 C 2.538257 2.868855 3.458777 3.032998 2.744815 16 H 2.753224 2.662632 3.775310 3.234623 2.739958 17 H 2.839805 3.348017 3.775503 2.767140 2.311400 18 H 3.478225 3.804917 4.275490 4.076427 3.801906 19 O 2.435884 3.354066 2.624871 3.126219 3.577058 20 H 2.685007 3.588472 2.473134 3.549840 4.202822 21 O 3.811614 4.553408 4.092801 2.429785 2.695943 22 O 4.363204 4.990925 4.905745 2.929832 2.679634 11 12 13 14 15 11 H 0.000000 12 C 2.124782 0.000000 13 H 3.054252 1.086022 0.000000 14 H 2.508757 1.089818 1.775543 0.000000 15 C 4.029897 3.618183 3.183082 4.292341 0.000000 16 H 4.062509 4.172307 3.937134 4.912369 1.090280 17 H 3.812227 3.062559 2.491315 3.903972 1.089006 18 H 5.095697 4.480094 3.864935 5.088396 1.089222 19 O 4.079394 2.981739 2.497282 3.071163 2.351054 20 H 4.350433 3.365198 3.069051 3.139197 3.189051 21 O 2.583713 1.448009 2.059026 2.013274 4.742418 22 O 3.229767 2.273945 2.445561 3.138886 4.676110 16 17 18 19 20 16 H 0.000000 17 H 1.768460 0.000000 18 H 1.770970 1.762110 0.000000 19 O 3.313614 2.566078 2.631948 0.000000 20 H 4.060872 3.495479 3.442655 0.958269 0.000000 21 O 5.169209 3.991037 5.615438 4.379306 4.781622 22 O 5.009866 3.750334 5.493485 4.843895 5.442767 21 22 21 O 0.000000 22 O 1.301605 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 -3.215576 -1.343847 0.155931 2 6 0 -3.054000 -0.304352 -0.141003 3 1 0 -3.361204 -0.204646 -1.182207 4 1 0 -3.690861 0.333400 0.471299 5 6 0 -1.590617 0.090499 0.040781 6 6 0 -0.698442 -0.893806 -0.734000 7 1 0 -1.095430 -0.986281 -1.747432 8 1 0 -0.814085 -1.880783 -0.272994 9 6 0 0.786371 -0.553748 -0.844603 10 1 0 0.924463 0.387864 -1.376901 11 1 0 1.271517 -1.326025 -1.445010 12 6 0 1.512794 -0.468135 0.483853 13 1 0 1.191021 0.371645 1.092685 14 1 0 1.417390 -1.389081 1.058708 15 6 0 -1.371371 1.530501 -0.398359 16 1 0 -1.516508 1.628637 -1.474470 17 1 0 -0.364610 1.865973 -0.153768 18 1 0 -2.077207 2.185841 0.110294 19 8 0 -1.263301 0.061742 1.434270 20 1 0 -1.568458 -0.768415 1.803048 21 8 0 2.937807 -0.335928 0.263428 22 8 0 3.249386 0.864181 -0.132596 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3250307 0.7654353 0.7534839 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 492.9989779830 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 = 492.9835638599 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r028-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001073 -0.000066 -0.000304 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045696818 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 0.000011302 0.000033365 0.000002745 2 6 -0.000054822 0.000018551 -0.000027004 3 1 0.000008455 -0.000001343 0.000021151 4 1 0.000019472 -0.000026737 -0.000002162 5 6 0.000072304 -0.000023994 0.000032232 6 6 -0.000016117 0.000040143 -0.000008198 7 1 -0.000003579 0.000001388 0.000031471 8 1 0.000007845 0.000016074 -0.000010881 9 6 -0.000016208 -0.000022294 -0.000000150 10 1 -0.000010783 -0.000030392 0.000034167 11 1 -0.000011143 0.000019449 0.000017324 12 6 0.000014781 -0.000028673 -0.000004236 13 1 0.000016918 -0.000029944 -0.000034163 14 1 -0.000039227 -0.000013786 -0.000016494 15 6 0.000039081 -0.000010783 -0.000022044 16 1 -0.000006688 0.000001136 0.000023784 17 1 -0.000019962 -0.000016055 -0.000004803 18 1 0.000015136 -0.000024391 -0.000006355 19 8 -0.000122162 0.000036103 0.000002276 20 1 0.000093495 -0.000014489 -0.000033717 21 8 -0.000090900 -0.000092155 0.000080593 22 8 0.000092805 0.000168826 -0.000075537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168826 RMS 0.000043175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200477 RMS 0.000030441 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= -3.12D-06 DEPred=-2.82D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 8.4853D-01 4.6901D-02 Trust test= 1.11D+00 RLast= 1.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00253 0.00290 0.00368 0.00393 0.00540 Eigenvalues --- 0.00655 0.00845 0.03320 0.03448 0.04351 Eigenvalues --- 0.04703 0.04882 0.04973 0.05472 0.05525 Eigenvalues --- 0.05565 0.05608 0.05661 0.06126 0.07319 Eigenvalues --- 0.08640 0.09048 0.11634 0.12449 0.12789 Eigenvalues --- 0.14030 0.15903 0.15991 0.15998 0.16000 Eigenvalues --- 0.16005 0.16026 0.16211 0.16630 0.17110 Eigenvalues --- 0.21946 0.22946 0.26397 0.27508 0.28446 Eigenvalues --- 0.29342 0.29537 0.30018 0.33524 0.33750 Eigenvalues --- 0.33936 0.33983 0.34076 0.34239 0.34263 Eigenvalues --- 0.34281 0.34329 0.34369 0.34646 0.35533 Eigenvalues --- 0.37144 0.38200 0.39290 0.50414 0.55195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.81859971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27649 -0.17976 -0.02920 -0.04666 -0.02087 Iteration 1 RMS(Cart)= 0.00165604 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06562 -0.00003 0.00012 -0.00014 -0.00002 2.06560 R2 2.06008 -0.00002 0.00012 -0.00010 0.00003 2.06011 R3 2.05905 -0.00003 0.00013 -0.00011 0.00001 2.05906 R4 2.88481 0.00001 0.00028 -0.00010 0.00018 2.88500 R5 2.90620 -0.00006 0.00030 -0.00030 -0.00001 2.90619 R6 2.87494 -0.00004 0.00018 -0.00026 -0.00008 2.87486 R7 2.70553 -0.00004 -0.00022 -0.00025 -0.00047 2.70506 R8 2.06421 -0.00003 0.00011 -0.00012 -0.00001 2.06420 R9 2.07011 -0.00002 0.00018 -0.00007 0.00011 2.07022 R10 2.88612 -0.00005 0.00011 -0.00020 -0.00009 2.88603 R11 2.06062 -0.00004 0.00014 -0.00019 -0.00005 2.06057 R12 2.06341 -0.00003 0.00017 -0.00012 0.00004 2.06345 R13 2.86580 -0.00004 0.00023 -0.00025 -0.00002 2.86577 R14 2.05228 -0.00005 0.00022 -0.00021 0.00001 2.05230 R15 2.05946 0.00001 0.00015 0.00003 0.00017 2.05963 R16 2.73634 0.00001 -0.00021 -0.00006 -0.00027 2.73607 R17 2.06033 -0.00002 0.00012 -0.00009 0.00003 2.06036 R18 2.05792 -0.00003 0.00013 -0.00011 0.00002 2.05794 R19 2.05833 -0.00003 0.00014 -0.00011 0.00003 2.05836 R20 1.81087 -0.00003 0.00022 -0.00008 0.00015 1.81101 R21 2.45968 0.00020 0.00018 0.00046 0.00064 2.46032 A1 1.88050 0.00001 0.00007 0.00015 0.00022 1.88072 A2 1.89395 0.00000 -0.00005 -0.00010 -0.00015 1.89380 A3 1.93405 -0.00002 0.00005 -0.00020 -0.00015 1.93391 A4 1.89492 0.00001 0.00003 0.00019 0.00023 1.89515 A5 1.93929 0.00000 0.00004 0.00001 0.00005 1.93934 A6 1.91983 0.00000 -0.00015 -0.00004 -0.00019 1.91964 A7 1.90771 0.00000 -0.00011 -0.00008 -0.00019 1.90752 A8 1.92687 0.00001 -0.00007 -0.00002 -0.00009 1.92678 A9 1.90695 0.00000 0.00007 -0.00011 -0.00003 1.90692 A10 1.95712 -0.00002 -0.00002 -0.00012 -0.00014 1.95698 A11 1.92289 0.00001 0.00019 0.00030 0.00049 1.92338 A12 1.84109 0.00000 -0.00005 0.00003 -0.00002 1.84106 A13 1.88678 0.00000 -0.00001 -0.00014 -0.00015 1.88663 A14 1.87905 0.00002 -0.00001 0.00005 0.00003 1.87909 A15 2.04652 -0.00003 -0.00004 0.00004 0.00000 2.04652 A16 1.85021 -0.00001 -0.00007 -0.00004 -0.00011 1.85010 A17 1.88072 0.00002 0.00002 0.00013 0.00015 1.88087 A18 1.91104 0.00000 0.00011 -0.00005 0.00006 1.91110 A19 1.92916 0.00001 0.00010 -0.00005 0.00005 1.92921 A20 1.89052 0.00002 0.00000 0.00014 0.00014 1.89066 A21 1.99855 -0.00003 -0.00014 -0.00012 -0.00026 1.99829 A22 1.86091 0.00000 -0.00002 0.00013 0.00011 1.86102 A23 1.89464 0.00001 0.00003 -0.00016 -0.00014 1.89450 A24 1.88471 0.00001 0.00004 0.00008 0.00012 1.88483 A25 1.97449 -0.00002 -0.00004 -0.00026 -0.00030 1.97419 A26 1.95242 -0.00004 0.00000 -0.00028 -0.00028 1.95214 A27 1.92112 0.00005 0.00017 0.00026 0.00043 1.92155 A28 1.90900 0.00002 -0.00012 0.00013 0.00001 1.90901 A29 1.88212 -0.00003 0.00032 -0.00019 0.00013 1.88224 A30 1.81687 0.00002 -0.00033 0.00040 0.00007 1.81695 A31 1.92934 0.00001 -0.00009 0.00002 -0.00007 1.92928 A32 1.93904 -0.00001 0.00009 -0.00006 0.00003 1.93908 A33 1.91910 -0.00002 0.00006 -0.00018 -0.00012 1.91898 A34 1.89338 0.00001 0.00001 0.00015 0.00016 1.89354 A35 1.89705 0.00000 -0.00006 0.00000 -0.00005 1.89700 A36 1.88478 0.00001 -0.00001 0.00007 0.00005 1.88483 A37 1.89564 0.00000 0.00001 -0.00017 -0.00016 1.89548 A38 1.94559 0.00012 -0.00016 0.00041 0.00025 1.94583 D1 0.96338 0.00001 0.00043 0.00007 0.00050 0.96388 D2 3.12401 0.00000 0.00028 -0.00015 0.00013 3.12414 D3 -1.14198 0.00000 0.00022 -0.00019 0.00003 -1.14194 D4 -1.12674 0.00001 0.00028 0.00000 0.00028 -1.12646 D5 1.03389 0.00000 0.00012 -0.00021 -0.00009 1.03380 D6 3.05109 0.00000 0.00006 -0.00025 -0.00018 3.05091 D7 3.05762 0.00000 0.00031 -0.00022 0.00009 3.05772 D8 -1.06493 -0.00001 0.00015 -0.00043 -0.00028 -1.06521 D9 0.95227 -0.00001 0.00009 -0.00047 -0.00037 0.95190 D10 0.86262 0.00000 0.00057 -0.00075 -0.00018 0.86244 D11 -1.12911 0.00000 0.00066 -0.00066 0.00000 -1.12911 D12 2.99130 0.00001 0.00056 -0.00066 -0.00011 2.99119 D13 -1.28007 0.00000 0.00075 -0.00059 0.00016 -1.27991 D14 3.01139 0.00000 0.00084 -0.00050 0.00035 3.01173 D15 0.84861 0.00001 0.00074 -0.00051 0.00024 0.84885 D16 2.95822 0.00000 0.00071 -0.00075 -0.00004 2.95818 D17 0.96649 0.00000 0.00080 -0.00065 0.00015 0.96664 D18 -1.19629 0.00001 0.00070 -0.00066 0.00004 -1.19625 D19 -1.16782 0.00001 0.00022 0.00100 0.00122 -1.16660 D20 3.01232 0.00000 0.00021 0.00083 0.00104 3.01336 D21 0.92681 0.00000 0.00013 0.00090 0.00103 0.92783 D22 0.96399 0.00000 0.00001 0.00080 0.00082 0.96481 D23 -1.13905 0.00000 0.00000 0.00064 0.00063 -1.13841 D24 3.05862 0.00000 -0.00008 0.00070 0.00063 3.05924 D25 3.05726 0.00001 0.00020 0.00112 0.00131 3.05858 D26 0.95422 0.00000 0.00018 0.00095 0.00113 0.95536 D27 -1.13129 0.00000 0.00011 0.00102 0.00113 -1.13017 D28 0.85248 0.00005 0.00321 0.00721 0.01042 0.86290 D29 -1.24358 0.00005 0.00318 0.00719 0.01036 -1.23321 D30 2.92392 0.00006 0.00313 0.00715 0.01028 2.93420 D31 -1.07790 0.00001 0.00051 0.00032 0.00084 -1.07706 D32 -3.11073 0.00000 0.00048 0.00011 0.00059 -3.11014 D33 1.06832 -0.00001 0.00053 -0.00002 0.00050 1.06883 D34 1.05391 0.00001 0.00049 0.00027 0.00076 1.05467 D35 -0.97892 -0.00001 0.00045 0.00006 0.00052 -0.97841 D36 -3.08306 -0.00001 0.00050 -0.00007 0.00043 -3.08263 D37 3.05878 0.00001 0.00047 0.00027 0.00074 3.05952 D38 1.02595 0.00000 0.00044 0.00006 0.00049 1.02645 D39 -1.07818 0.00000 0.00049 -0.00008 0.00041 -1.07777 D40 -1.17912 0.00001 0.00075 0.00036 0.00111 -1.17801 D41 0.98629 -0.00001 0.00055 0.00011 0.00066 0.98695 D42 2.99725 0.00002 0.00025 0.00060 0.00085 2.99810 D43 0.98562 0.00000 0.00080 0.00008 0.00089 0.98651 D44 -3.13216 -0.00002 0.00061 -0.00017 0.00044 -3.13172 D45 -1.12119 0.00001 0.00030 0.00032 0.00063 -1.12057 D46 2.99672 0.00001 0.00081 0.00020 0.00101 2.99773 D47 -1.12106 -0.00001 0.00061 -0.00005 0.00056 -1.12050 D48 0.88991 0.00002 0.00031 0.00043 0.00075 0.89065 D49 1.30991 0.00000 -0.00089 -0.00151 -0.00240 1.30751 D50 -0.85156 0.00000 -0.00116 -0.00123 -0.00238 -0.85395 D51 -2.87818 -0.00002 -0.00100 -0.00148 -0.00248 -2.88066 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013889 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-1.010794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.206446 -1.384771 0.192010 2 6 0 -3.062826 -0.344816 -0.112412 3 1 0 -3.381947 -0.255290 -1.150969 4 1 0 -3.702339 0.287197 0.503078 5 6 0 -1.603375 0.071815 0.052373 6 6 0 -0.705367 -0.903913 -0.726497 7 1 0 -1.111610 -1.007388 -1.735182 8 1 0 -0.802285 -1.890028 -0.259237 9 6 0 0.773203 -0.543502 -0.854312 10 1 0 0.892418 0.397498 -1.392169 11 1 0 1.263060 -1.311674 -1.456201 12 6 0 1.511849 -0.441262 0.466191 13 1 0 1.183480 0.396267 1.074613 14 1 0 1.435725 -1.361116 1.045825 15 6 0 -1.409239 1.512253 -0.396894 16 1 0 -1.567831 1.602369 -1.471825 17 1 0 -0.404643 1.863144 -0.165350 18 1 0 -2.118600 2.160368 0.116131 19 8 0 -1.261831 0.055683 1.442394 20 1 0 -1.543120 -0.780527 1.816639 21 8 0 2.932363 -0.288898 0.231147 22 8 0 3.222156 0.913349 -0.175886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093071 0.000000 3 H 1.763553 1.090162 0.000000 4 H 1.771482 1.089608 1.769976 0.000000 5 C 2.170478 1.526674 2.172176 2.157585 0.000000 6 C 2.707448 2.499461 2.786570 3.451440 1.537889 7 H 2.871380 2.622904 2.461988 3.660278 2.145196 8 H 2.497779 2.742131 3.181542 3.705637 2.141886 9 C 4.200015 3.912162 4.175685 4.750057 2.617025 10 H 4.742023 4.222885 4.330647 4.971510 2.902026 11 H 4.764286 4.631833 4.773385 5.572284 3.522256 12 C 4.819512 4.612130 5.157425 5.264957 3.184198 13 H 4.818976 4.470945 5.120631 4.920343 2.986101 14 H 4.720096 4.755139 5.409133 5.423210 3.503765 15 C 3.459697 2.502796 2.753981 2.751185 1.521312 16 H 3.791623 2.806162 2.616269 3.191558 2.160333 17 H 4.304272 3.455985 3.784646 3.715535 2.166385 18 H 3.709066 2.686958 3.006159 2.483289 2.152109 19 O 2.723948 2.412759 3.364094 2.625260 1.431457 20 H 2.402328 2.494111 3.530419 2.743666 1.960293 21 O 6.235980 6.005286 6.463891 6.665216 4.553569 22 O 6.836931 6.409993 6.777218 6.985821 4.903676 6 7 8 9 10 6 C 0.000000 7 H 1.092330 0.000000 8 H 1.095512 1.747326 0.000000 9 C 1.527220 2.131582 2.156249 0.000000 10 H 2.165573 2.471333 3.064037 1.090405 0.000000 11 H 2.138560 2.410286 2.456189 1.091933 1.750069 12 C 2.559804 3.471178 2.824958 1.516502 2.130895 13 H 2.915854 3.890068 3.309013 2.184547 2.483894 14 H 2.816813 3.787880 2.644168 2.172084 3.054787 15 C 2.538096 2.868481 3.458737 3.032889 2.744244 16 H 2.753327 2.662391 3.775350 3.235201 2.740599 17 H 2.839354 3.347257 3.775346 2.766575 2.309886 18 H 3.478084 3.804742 4.275429 4.076175 3.801172 19 O 2.436096 3.354053 2.625362 3.126539 3.576642 20 H 2.680409 3.585121 2.467609 3.543376 4.197146 21 O 3.811614 4.553723 4.092883 2.430024 2.695862 22 O 4.362459 4.990206 4.905303 2.929172 2.678269 11 12 13 14 15 11 H 0.000000 12 C 2.124877 0.000000 13 H 3.054245 1.086029 0.000000 14 H 2.508464 1.089909 1.775627 0.000000 15 C 4.029625 3.618549 3.183229 4.293193 0.000000 16 H 4.062737 4.173340 3.938113 4.913467 1.090297 17 H 3.811430 3.063018 2.492262 3.905094 1.089014 18 H 5.095383 4.480087 3.864514 5.089048 1.089238 19 O 4.080023 2.982151 2.496158 3.072685 2.350809 20 H 4.343759 3.357327 3.061012 3.131254 3.189748 21 O 2.584528 1.447867 2.058999 2.013275 4.742161 22 O 3.229240 2.274288 2.446901 3.139603 4.675185 16 17 18 19 20 16 H 0.000000 17 H 1.768583 0.000000 18 H 1.770963 1.762164 0.000000 19 O 3.313388 2.566423 2.631107 0.000000 20 H 4.061132 3.494769 3.445543 0.958348 0.000000 21 O 5.169986 3.990502 5.614656 4.379168 4.773409 22 O 5.009809 3.749119 5.492177 4.843610 5.435736 21 22 21 O 0.000000 22 O 1.301943 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 -3.215345 -1.344064 0.154257 2 6 0 -3.053895 -0.304185 -0.141362 3 1 0 -3.361030 -0.202971 -1.182456 4 1 0 -3.690683 0.332608 0.472022 5 6 0 -1.590460 0.090488 0.041192 6 6 0 -0.698404 -0.892530 -0.735349 7 1 0 -1.095688 -0.983257 -1.748818 8 1 0 -0.814071 -1.880363 -0.276052 9 6 0 0.786356 -0.552325 -0.845575 10 1 0 0.924402 0.390568 -1.375555 11 1 0 1.271444 -1.323223 -1.447840 12 6 0 1.512771 -0.469711 0.483062 13 1 0 1.190061 0.368193 1.093990 14 1 0 1.417679 -1.392362 1.055403 15 6 0 -1.371342 1.531080 -0.395929 16 1 0 -1.517591 1.630850 -1.471757 17 1 0 -0.364309 1.866035 -0.151713 18 1 0 -2.076687 2.185673 0.114401 19 8 0 -1.263476 0.059917 1.434467 20 1 0 -1.560408 -0.774765 1.799937 21 8 0 2.937640 -0.335962 0.263560 22 8 0 3.248594 0.864817 -0.132033 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3244965 0.7655817 0.7536190 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 493.0122034018 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 = 492.9967856769 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r028-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000821 -0.000039 -0.000032 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045698211 A.U. after 13 cycles NFock= 13 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 0.000002573 0.000031617 -0.000007853 2 6 -0.000033873 0.000028098 0.000008286 3 1 0.000001646 -0.000005750 0.000031191 4 1 0.000018952 -0.000032959 -0.000019631 5 6 -0.000002847 -0.000025263 -0.000105751 6 6 -0.000018720 0.000028602 0.000010670 7 1 0.000005965 -0.000003198 0.000037067 8 1 0.000014430 0.000021115 -0.000025604 9 6 0.000026960 -0.000032407 -0.000010041 10 1 -0.000014216 -0.000034918 0.000011122 11 1 -0.000017827 0.000031762 0.000024269 12 6 -0.000036109 -0.000007308 0.000015581 13 1 0.000015567 -0.000027487 -0.000024954 14 1 0.000001584 0.000035407 -0.000026399 15 6 0.000019821 0.000015092 -0.000005683 16 1 0.000003707 0.000003003 0.000041187 17 1 -0.000032324 -0.000007053 -0.000009034 18 1 0.000024375 -0.000021170 -0.000013198 19 8 -0.000068188 -0.000056028 0.000092254 20 1 0.000067298 0.000058085 -0.000030361 21 8 0.000054383 0.000121208 -0.000037155 22 8 -0.000033158 -0.000120449 0.000044038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121208 RMS 0.000038677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132032 RMS 0.000021888 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= -1.39D-06 DEPred=-1.01D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.6956D-02 Trust test= 1.38D+00 RLast= 1.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00258 0.00289 0.00293 0.00372 0.00431 Eigenvalues --- 0.00657 0.00838 0.03322 0.03444 0.04389 Eigenvalues --- 0.04703 0.04904 0.04993 0.05460 0.05516 Eigenvalues --- 0.05565 0.05581 0.05662 0.06120 0.07335 Eigenvalues --- 0.08649 0.09059 0.11650 0.12463 0.12783 Eigenvalues --- 0.14014 0.15935 0.15990 0.15999 0.16001 Eigenvalues --- 0.16008 0.16030 0.16355 0.16730 0.17118 Eigenvalues --- 0.21877 0.22925 0.26484 0.26743 0.28425 Eigenvalues --- 0.29297 0.29577 0.30147 0.33688 0.33932 Eigenvalues --- 0.33945 0.34065 0.34173 0.34239 0.34267 Eigenvalues --- 0.34313 0.34353 0.34379 0.34744 0.36075 Eigenvalues --- 0.36655 0.38181 0.40619 0.55092 0.58677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.05583607D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44926 -0.48705 0.01966 0.00930 0.00883 Iteration 1 RMS(Cart)= 0.00123988 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000397 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 2.06560 -0.00003 -0.00003 -0.00006 -0.00009 2.06552 R2 2.06011 -0.00003 -0.00001 -0.00005 -0.00006 2.06004 R3 2.05906 -0.00004 -0.00002 -0.00010 -0.00011 2.05895 R4 2.88500 0.00000 0.00004 0.00011 0.00015 2.88515 R5 2.90619 -0.00002 -0.00002 0.00003 0.00001 2.90620 R6 2.87486 -0.00001 -0.00005 0.00003 -0.00002 2.87484 R7 2.70506 0.00006 -0.00020 0.00013 -0.00007 2.70500 R8 2.06420 -0.00004 -0.00003 -0.00008 -0.00011 2.06410 R9 2.07022 -0.00003 0.00002 -0.00003 -0.00002 2.07020 R10 2.88603 -0.00001 -0.00005 0.00001 -0.00004 2.88599 R11 2.06057 -0.00004 -0.00005 -0.00005 -0.00011 2.06046 R12 2.06345 -0.00004 -0.00001 -0.00009 -0.00010 2.06336 R13 2.86577 -0.00002 -0.00004 0.00002 -0.00002 2.86575 R14 2.05230 -0.00004 -0.00003 -0.00002 -0.00005 2.05225 R15 2.05963 -0.00004 0.00005 -0.00012 -0.00007 2.05956 R16 2.73607 0.00002 -0.00011 -0.00004 -0.00016 2.73592 R17 2.06036 -0.00004 -0.00001 -0.00010 -0.00010 2.06026 R18 2.05794 -0.00003 -0.00002 -0.00006 -0.00008 2.05785 R19 2.05836 -0.00003 -0.00001 -0.00006 -0.00007 2.05829 R20 1.81101 -0.00008 0.00002 -0.00010 -0.00008 1.81093 R21 2.46032 -0.00013 0.00022 -0.00032 -0.00011 2.46021 A1 1.88072 0.00000 0.00009 -0.00004 0.00005 1.88077 A2 1.89380 -0.00001 -0.00006 -0.00010 -0.00016 1.89364 A3 1.93391 0.00000 -0.00008 0.00000 -0.00008 1.93383 A4 1.89515 -0.00001 0.00010 0.00000 0.00009 1.89524 A5 1.93934 0.00001 0.00002 0.00011 0.00013 1.93946 A6 1.91964 0.00001 -0.00005 0.00002 -0.00003 1.91961 A7 1.90752 0.00001 -0.00008 0.00012 0.00004 1.90756 A8 1.92678 0.00000 -0.00005 0.00003 -0.00002 1.92675 A9 1.90692 0.00000 -0.00004 -0.00006 -0.00010 1.90682 A10 1.95698 0.00000 -0.00003 0.00008 0.00005 1.95703 A11 1.92338 0.00000 0.00020 0.00000 0.00020 1.92358 A12 1.84106 0.00000 0.00002 -0.00020 -0.00018 1.84089 A13 1.88663 -0.00001 -0.00007 -0.00001 -0.00008 1.88655 A14 1.87909 0.00000 0.00000 0.00008 0.00008 1.87917 A15 2.04652 0.00003 0.00006 0.00018 0.00024 2.04676 A16 1.85010 0.00000 -0.00005 -0.00017 -0.00022 1.84988 A17 1.88087 0.00000 0.00006 0.00000 0.00006 1.88094 A18 1.91110 -0.00002 -0.00001 -0.00011 -0.00012 1.91097 A19 1.92921 -0.00001 0.00000 -0.00010 -0.00010 1.92911 A20 1.89066 0.00000 0.00006 0.00002 0.00009 1.89075 A21 1.99829 0.00001 -0.00007 0.00000 -0.00007 1.99822 A22 1.86102 0.00000 0.00004 -0.00005 -0.00001 1.86101 A23 1.89450 0.00001 -0.00005 0.00008 0.00003 1.89453 A24 1.88483 0.00000 0.00002 0.00005 0.00007 1.88490 A25 1.97419 0.00000 -0.00013 0.00000 -0.00013 1.97406 A26 1.95214 -0.00001 -0.00014 0.00002 -0.00012 1.95202 A27 1.92155 0.00003 0.00018 0.00014 0.00033 1.92188 A28 1.90901 0.00000 0.00000 -0.00003 -0.00003 1.90898 A29 1.88224 -0.00001 0.00000 0.00012 0.00012 1.88236 A30 1.81695 -0.00001 0.00011 -0.00028 -0.00016 1.81678 A31 1.92928 0.00001 -0.00001 0.00002 0.00000 1.92928 A32 1.93908 0.00001 0.00002 0.00009 0.00011 1.93919 A33 1.91898 0.00000 -0.00006 0.00000 -0.00007 1.91891 A34 1.89354 0.00000 0.00006 -0.00002 0.00005 1.89359 A35 1.89700 0.00000 -0.00002 -0.00005 -0.00007 1.89693 A36 1.88483 0.00000 0.00002 -0.00005 -0.00003 1.88480 A37 1.89548 0.00002 -0.00005 0.00017 0.00012 1.89560 A38 1.94583 -0.00001 0.00019 -0.00036 -0.00018 1.94566 D1 0.96388 0.00000 0.00009 -0.00025 -0.00015 0.96372 D2 3.12414 0.00000 -0.00004 -0.00004 -0.00008 3.12406 D3 -1.14194 0.00000 -0.00008 -0.00029 -0.00036 -1.14231 D4 -1.12646 0.00000 0.00002 -0.00027 -0.00025 -1.12671 D5 1.03380 0.00001 -0.00011 -0.00006 -0.00017 1.03362 D6 3.05091 0.00000 -0.00015 -0.00031 -0.00046 3.05045 D7 3.05772 -0.00001 -0.00007 -0.00035 -0.00042 3.05729 D8 -1.06521 0.00000 -0.00021 -0.00014 -0.00035 -1.06556 D9 0.95190 -0.00001 -0.00024 -0.00039 -0.00064 0.95126 D10 0.86244 0.00000 -0.00011 -0.00047 -0.00058 0.86186 D11 -1.12911 0.00000 -0.00001 -0.00030 -0.00032 -1.12942 D12 2.99119 0.00001 -0.00004 -0.00035 -0.00039 2.99080 D13 -1.27991 -0.00001 0.00004 -0.00065 -0.00061 -1.28052 D14 3.01173 0.00000 0.00014 -0.00049 -0.00035 3.01139 D15 0.84885 0.00000 0.00011 -0.00053 -0.00042 0.84842 D16 2.95818 0.00000 -0.00009 -0.00046 -0.00055 2.95764 D17 0.96664 0.00000 0.00001 -0.00029 -0.00029 0.96635 D18 -1.19625 0.00000 -0.00002 -0.00034 -0.00036 -1.19661 D19 -1.16660 0.00000 0.00045 0.00024 0.00069 -1.16591 D20 3.01336 -0.00001 0.00037 0.00019 0.00056 3.01392 D21 0.92783 0.00000 0.00037 0.00020 0.00057 0.92840 D22 0.96481 0.00001 0.00028 0.00048 0.00076 0.96557 D23 -1.13841 0.00000 0.00020 0.00043 0.00063 -1.13779 D24 3.05924 0.00001 0.00020 0.00043 0.00064 3.05988 D25 3.05858 0.00000 0.00052 0.00040 0.00092 3.05950 D26 0.95536 0.00000 0.00043 0.00035 0.00078 0.95614 D27 -1.13017 0.00000 0.00044 0.00036 0.00080 -1.12937 D28 0.86290 0.00003 0.00428 0.00322 0.00750 0.87040 D29 -1.23321 0.00002 0.00429 0.00311 0.00739 -1.22582 D30 2.93420 0.00002 0.00421 0.00312 0.00733 2.94153 D31 -1.07706 0.00000 0.00028 -0.00100 -0.00072 -1.07778 D32 -3.11014 0.00000 0.00019 -0.00089 -0.00070 -3.11084 D33 1.06883 0.00000 0.00016 -0.00097 -0.00081 1.06801 D34 1.05467 0.00000 0.00027 -0.00088 -0.00061 1.05406 D35 -0.97841 0.00001 0.00018 -0.00078 -0.00059 -0.97900 D36 -3.08263 0.00000 0.00015 -0.00086 -0.00070 -3.08333 D37 3.05952 -0.00001 0.00024 -0.00114 -0.00090 3.05862 D38 1.02645 -0.00001 0.00015 -0.00104 -0.00089 1.02556 D39 -1.07777 -0.00001 0.00012 -0.00112 -0.00100 -1.07877 D40 -1.17801 0.00001 0.00042 0.00041 0.00083 -1.17718 D41 0.98695 0.00000 0.00020 0.00040 0.00060 0.98755 D42 2.99810 0.00001 0.00038 0.00015 0.00053 2.99863 D43 0.98651 0.00000 0.00033 0.00034 0.00067 0.98718 D44 -3.13172 0.00000 0.00012 0.00032 0.00044 -3.13128 D45 -1.12057 0.00000 0.00029 0.00008 0.00037 -1.12020 D46 2.99773 0.00000 0.00036 0.00035 0.00071 2.99844 D47 -1.12050 0.00000 0.00015 0.00033 0.00048 -1.12002 D48 0.89065 0.00000 0.00032 0.00009 0.00041 0.89107 D49 1.30751 0.00000 -0.00100 0.00042 -0.00058 1.30693 D50 -0.85395 0.00000 -0.00096 0.00025 -0.00071 -0.85465 D51 -2.88066 0.00000 -0.00101 0.00036 -0.00065 -2.88131 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009164 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-3.265573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.207061 -1.384313 0.191267 2 6 0 -3.063165 -0.344366 -0.112880 3 1 0 -3.382131 -0.254464 -1.151416 4 1 0 -3.702574 0.287483 0.502779 5 6 0 -1.603567 0.071849 0.052394 6 6 0 -0.705551 -0.904044 -0.726276 7 1 0 -1.111876 -1.007719 -1.734846 8 1 0 -0.802567 -1.890130 -0.258999 9 6 0 0.773089 -0.544048 -0.854215 10 1 0 0.892453 0.396413 -1.392867 11 1 0 1.262926 -1.312757 -1.455340 12 6 0 1.511455 -0.440694 0.466346 13 1 0 1.182460 0.397012 1.074139 14 1 0 1.435456 -1.360208 1.046463 15 6 0 -1.408934 1.512296 -0.396595 16 1 0 -1.567885 1.602746 -1.471388 17 1 0 -0.404198 1.862805 -0.165284 18 1 0 -2.117885 2.160518 0.116780 19 8 0 -1.262666 0.055730 1.442537 20 1 0 -1.538270 -0.782986 1.815291 21 8 0 2.931966 -0.288111 0.231946 22 8 0 3.221321 0.913746 -0.176369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093024 0.000000 3 H 1.763521 1.090128 0.000000 4 H 1.771292 1.089548 1.769958 0.000000 5 C 2.170458 1.526754 2.172310 2.157586 0.000000 6 C 2.707414 2.499567 2.786894 3.451443 1.537897 7 H 2.870807 2.622658 2.462080 3.660086 2.145100 8 H 2.498035 2.742451 3.182132 3.705718 2.141945 9 C 4.200080 3.912326 4.175888 4.750204 2.617205 10 H 4.741991 4.223035 4.330590 4.971882 2.902453 11 H 4.764159 4.631958 4.773773 5.572359 3.522382 12 C 4.819800 4.612150 5.157424 5.264757 3.183931 13 H 4.818763 4.470345 5.119864 4.919554 2.985237 14 H 4.720689 4.755376 5.409481 5.423084 3.503516 15 C 3.459652 2.502832 2.754035 2.751332 1.521302 16 H 3.791285 2.805824 2.615932 3.191261 2.160284 17 H 4.304294 3.456075 3.784623 3.715808 2.166424 18 H 3.709135 2.687144 3.006456 2.483645 2.152024 19 O 2.723980 2.412715 3.364066 2.624882 1.431422 20 H 2.404976 2.497105 3.532776 2.748237 1.960309 21 O 6.236262 6.005303 6.463950 6.664967 4.553336 22 O 6.836690 6.409496 6.776505 6.985254 4.903128 6 7 8 9 10 6 C 0.000000 7 H 1.092274 0.000000 8 H 1.095502 1.747125 0.000000 9 C 1.527201 2.131571 2.156134 0.000000 10 H 2.165445 2.471007 3.063826 1.090349 0.000000 11 H 2.138570 2.410572 2.455779 1.091881 1.749976 12 C 2.559718 3.471113 2.825188 1.516492 2.130865 13 H 2.915275 3.889427 3.308868 2.184429 2.483993 14 H 2.816842 3.787985 2.644579 2.171964 3.054653 15 C 2.538137 2.868734 3.458774 3.033017 2.744837 16 H 2.753690 2.663059 3.775683 3.235705 2.741289 17 H 2.839187 3.347274 3.775183 2.766510 2.310534 18 H 3.478070 3.805036 4.275397 4.076180 3.801741 19 O 2.436245 3.354015 2.625507 3.127156 3.577725 20 H 2.677244 3.582706 2.463677 3.539172 4.194243 21 O 3.811705 4.553984 4.093194 2.430226 2.695961 22 O 4.362005 4.989738 4.905123 2.928904 2.677896 11 12 13 14 15 11 H 0.000000 12 C 2.124885 0.000000 13 H 3.054186 1.086003 0.000000 14 H 2.508194 1.089870 1.775555 0.000000 15 C 4.029975 3.617666 3.181546 4.292348 0.000000 16 H 4.063731 4.172864 3.936737 4.913118 1.090242 17 H 3.811528 3.061828 2.490422 3.903905 1.088970 18 H 5.095595 4.478907 3.862482 5.087834 1.089201 19 O 4.080326 2.982471 2.496164 3.072722 2.350614 20 H 4.338707 3.352258 3.056808 3.125273 3.190217 21 O 2.585059 1.447784 2.058994 2.013051 4.741302 22 O 3.229303 2.274035 2.446986 3.139348 4.673973 16 17 18 19 20 16 H 0.000000 17 H 1.768533 0.000000 18 H 1.770844 1.762077 0.000000 19 O 3.313212 2.566627 2.630430 0.000000 20 H 4.061385 3.494139 3.447478 0.958304 0.000000 21 O 5.169657 3.989264 5.613381 4.379349 4.768113 22 O 5.008822 3.747696 5.490674 4.843882 5.431328 21 22 21 O 0.000000 22 O 1.301886 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 -3.215787 -1.343415 0.154209 2 6 0 -3.053994 -0.303691 -0.141595 3 1 0 -3.361019 -0.202533 -1.182691 4 1 0 -3.690599 0.333255 0.471715 5 6 0 -1.590382 0.090522 0.041194 6 6 0 -0.698446 -0.893073 -0.734768 7 1 0 -1.095879 -0.984411 -1.748062 8 1 0 -0.814265 -1.880666 -0.275016 9 6 0 0.786402 -0.553452 -0.845350 10 1 0 0.924645 0.388663 -1.376546 11 1 0 1.271358 -1.325195 -1.446545 12 6 0 1.512631 -0.469201 0.483274 13 1 0 1.189407 0.369186 1.093220 14 1 0 1.417621 -1.391259 1.056510 15 6 0 -1.370676 1.530905 -0.396284 16 1 0 -1.517333 1.630556 -1.472011 17 1 0 -0.363467 1.865502 -0.152502 18 1 0 -2.075533 2.185877 0.114154 19 8 0 -1.263969 0.060553 1.434580 20 1 0 -1.555284 -0.776522 1.798980 21 8 0 2.937493 -0.335448 0.264281 22 8 0 3.248092 0.864757 -0.133141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3242636 0.7656804 0.7537062 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 493.0261963692 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 = 493.0107755859 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r028-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000264 -0.000002 0.000014 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045698564 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.000000625 0.000006534 -0.000002939 2 6 0.000015688 0.000009343 0.000015887 3 1 -0.000000129 -0.000000986 0.000003986 4 1 0.000007379 -0.000005010 -0.000005318 5 6 -0.000021569 -0.000017752 -0.000101294 6 6 -0.000024054 0.000013653 0.000030844 7 1 0.000001087 -0.000000300 0.000003106 8 1 0.000001063 0.000005461 -0.000007206 9 6 0.000031641 -0.000001063 0.000007201 10 1 -0.000006977 0.000002900 -0.000000488 11 1 -0.000009850 0.000006038 0.000005376 12 6 -0.000067870 -0.000051633 0.000031073 13 1 0.000020989 -0.000007442 -0.000012411 14 1 -0.000011345 0.000008981 -0.000002075 15 6 0.000004158 -0.000001813 0.000005823 16 1 0.000000986 0.000001696 0.000007539 17 1 -0.000003009 -0.000005422 -0.000004977 18 1 0.000005601 -0.000006226 -0.000001139 19 8 -0.000001847 -0.000017216 0.000071200 20 1 0.000011531 0.000016967 -0.000012418 21 8 0.000033239 0.000101717 -0.000052356 22 8 0.000012662 -0.000058428 0.000020587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101717 RMS 0.000027073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062390 RMS 0.000013702 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= -3.53D-07 DEPred=-3.27D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.00280 0.00290 0.00377 0.00439 Eigenvalues --- 0.00658 0.00834 0.03328 0.03467 0.04405 Eigenvalues --- 0.04702 0.04899 0.05053 0.05476 0.05525 Eigenvalues --- 0.05565 0.05584 0.05662 0.06131 0.07354 Eigenvalues --- 0.08654 0.09061 0.11671 0.12455 0.12783 Eigenvalues --- 0.14065 0.15945 0.15986 0.15999 0.16003 Eigenvalues --- 0.16008 0.16037 0.16369 0.16680 0.17126 Eigenvalues --- 0.22393 0.22993 0.26294 0.27619 0.29009 Eigenvalues --- 0.29315 0.29627 0.30440 0.33679 0.33931 Eigenvalues --- 0.33957 0.34030 0.34188 0.34242 0.34270 Eigenvalues --- 0.34335 0.34376 0.34385 0.34760 0.35224 Eigenvalues --- 0.36978 0.38383 0.41052 0.53702 0.56548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.65367858D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00716 0.07259 -0.14075 0.06196 -0.00097 Iteration 1 RMS(Cart)= 0.00029710 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06552 -0.00001 -0.00001 -0.00001 -0.00002 2.06549 R2 2.06004 0.00000 -0.00001 0.00000 -0.00001 2.06003 R3 2.05895 -0.00001 -0.00002 -0.00002 -0.00004 2.05891 R4 2.88515 -0.00003 0.00003 -0.00011 -0.00009 2.88506 R5 2.90620 -0.00004 -0.00002 -0.00011 -0.00014 2.90607 R6 2.87484 -0.00001 -0.00001 -0.00004 -0.00005 2.87480 R7 2.70500 0.00006 -0.00001 0.00014 0.00013 2.70512 R8 2.06410 0.00000 -0.00001 0.00000 -0.00002 2.06408 R9 2.07020 -0.00001 -0.00001 -0.00001 -0.00002 2.07018 R10 2.88599 0.00000 -0.00002 0.00002 0.00000 2.88599 R11 2.06046 0.00000 -0.00002 0.00001 0.00000 2.06046 R12 2.06336 -0.00001 -0.00001 -0.00002 -0.00004 2.06332 R13 2.86575 -0.00002 0.00000 -0.00005 -0.00006 2.86570 R14 2.05225 -0.00002 -0.00001 -0.00003 -0.00004 2.05220 R15 2.05956 -0.00001 -0.00001 -0.00002 -0.00003 2.05953 R16 2.73592 0.00005 -0.00001 0.00013 0.00011 2.73603 R17 2.06026 -0.00001 -0.00001 -0.00001 -0.00003 2.06023 R18 2.05785 -0.00001 -0.00001 -0.00001 -0.00002 2.05783 R19 2.05829 -0.00001 -0.00001 -0.00001 -0.00002 2.05827 R20 1.81093 -0.00002 -0.00002 -0.00002 -0.00004 1.81089 R21 2.46021 -0.00006 -0.00003 -0.00007 -0.00009 2.46012 A1 1.88077 0.00000 -0.00001 0.00001 0.00000 1.88077 A2 1.89364 0.00000 -0.00002 0.00002 0.00000 1.89364 A3 1.93383 0.00000 -0.00001 0.00000 -0.00001 1.93382 A4 1.89524 0.00000 0.00000 0.00002 0.00002 1.89525 A5 1.93946 0.00000 0.00002 -0.00001 0.00001 1.93947 A6 1.91961 0.00000 0.00001 -0.00002 -0.00002 1.91959 A7 1.90756 0.00000 0.00001 0.00003 0.00005 1.90761 A8 1.92675 0.00000 0.00001 0.00003 0.00004 1.92679 A9 1.90682 -0.00001 0.00003 -0.00009 -0.00006 1.90676 A10 1.95703 -0.00001 -0.00006 0.00008 0.00002 1.95704 A11 1.92358 0.00000 0.00000 -0.00001 0.00000 1.92358 A12 1.84089 0.00000 0.00001 -0.00006 -0.00005 1.84083 A13 1.88655 0.00000 0.00000 -0.00004 -0.00004 1.88651 A14 1.87917 0.00000 0.00001 0.00007 0.00008 1.87925 A15 2.04676 0.00000 -0.00002 0.00003 0.00001 2.04677 A16 1.84988 0.00000 0.00000 -0.00004 -0.00004 1.84984 A17 1.88094 0.00000 0.00003 -0.00007 -0.00005 1.88089 A18 1.91097 0.00000 0.00000 0.00004 0.00003 1.91101 A19 1.92911 -0.00001 -0.00003 -0.00003 -0.00006 1.92906 A20 1.89075 -0.00001 0.00002 -0.00007 -0.00004 1.89071 A21 1.99822 0.00002 0.00000 0.00004 0.00004 1.99825 A22 1.86101 0.00000 0.00001 0.00001 0.00002 1.86103 A23 1.89453 0.00000 -0.00001 0.00005 0.00004 1.89456 A24 1.88490 0.00000 0.00001 -0.00001 0.00000 1.88490 A25 1.97406 0.00001 -0.00002 0.00005 0.00003 1.97409 A26 1.95202 0.00000 -0.00005 0.00010 0.00005 1.95207 A27 1.92188 -0.00003 0.00006 -0.00017 -0.00011 1.92177 A28 1.90898 0.00000 -0.00003 0.00006 0.00004 1.90902 A29 1.88236 -0.00001 -0.00002 -0.00012 -0.00013 1.88223 A30 1.81678 0.00002 0.00007 0.00007 0.00013 1.81692 A31 1.92928 0.00000 0.00001 0.00000 0.00001 1.92928 A32 1.93919 0.00000 -0.00001 0.00001 0.00000 1.93919 A33 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A34 1.89359 0.00000 -0.00001 0.00000 -0.00001 1.89358 A35 1.89693 0.00000 0.00000 0.00000 0.00000 1.89693 A36 1.88480 0.00000 0.00001 0.00002 0.00002 1.88482 A37 1.89560 0.00000 0.00005 -0.00010 -0.00005 1.89555 A38 1.94566 0.00006 0.00012 0.00003 0.00015 1.94580 D1 0.96372 0.00000 -0.00007 0.00006 -0.00001 0.96371 D2 3.12406 0.00000 -0.00013 0.00020 0.00007 3.12413 D3 -1.14231 0.00000 -0.00010 0.00010 0.00000 -1.14231 D4 -1.12671 0.00000 -0.00007 0.00006 -0.00001 -1.12672 D5 1.03362 0.00000 -0.00013 0.00020 0.00007 1.03370 D6 3.05045 0.00000 -0.00010 0.00010 0.00000 3.05045 D7 3.05729 0.00000 -0.00009 0.00006 -0.00003 3.05727 D8 -1.06556 0.00000 -0.00015 0.00021 0.00006 -1.06550 D9 0.95126 0.00000 -0.00012 0.00010 -0.00002 0.95125 D10 0.86186 0.00000 -0.00018 0.00007 -0.00011 0.86174 D11 -1.12942 0.00000 -0.00018 0.00009 -0.00009 -1.12951 D12 2.99080 0.00000 -0.00017 -0.00004 -0.00021 2.99059 D13 -1.28052 0.00000 -0.00016 -0.00005 -0.00021 -1.28073 D14 3.01139 0.00000 -0.00016 -0.00003 -0.00019 3.01120 D15 0.84842 -0.00001 -0.00014 -0.00016 -0.00031 0.84812 D16 2.95764 0.00000 -0.00013 -0.00003 -0.00016 2.95747 D17 0.96635 0.00000 -0.00013 0.00000 -0.00013 0.96622 D18 -1.19661 0.00000 -0.00012 -0.00014 -0.00025 -1.19687 D19 -1.16591 0.00000 0.00015 0.00019 0.00033 -1.16558 D20 3.01392 0.00000 0.00015 0.00018 0.00034 3.01426 D21 0.92840 0.00000 0.00015 0.00017 0.00032 0.92873 D22 0.96557 0.00000 0.00013 0.00031 0.00044 0.96601 D23 -1.13779 0.00000 0.00013 0.00031 0.00044 -1.13735 D24 3.05988 0.00000 0.00013 0.00030 0.00043 3.06031 D25 3.05950 0.00000 0.00010 0.00031 0.00041 3.05991 D26 0.95614 0.00000 0.00011 0.00031 0.00042 0.95656 D27 -1.12937 0.00000 0.00011 0.00030 0.00040 -1.12897 D28 0.87040 0.00000 0.00049 0.00062 0.00111 0.87151 D29 -1.22582 0.00000 0.00045 0.00064 0.00109 -1.22473 D30 2.94153 0.00001 0.00052 0.00058 0.00110 2.94263 D31 -1.07778 0.00000 -0.00003 0.00053 0.00050 -1.07728 D32 -3.11084 0.00001 -0.00004 0.00057 0.00053 -3.11031 D33 1.06801 0.00001 -0.00007 0.00060 0.00053 1.06854 D34 1.05406 0.00000 -0.00003 0.00044 0.00041 1.05447 D35 -0.97900 0.00000 -0.00004 0.00048 0.00044 -0.97856 D36 -3.08333 0.00000 -0.00007 0.00051 0.00044 -3.08289 D37 3.05862 0.00000 -0.00002 0.00037 0.00035 3.05897 D38 1.02556 0.00000 -0.00003 0.00041 0.00038 1.02594 D39 -1.07877 0.00000 -0.00006 0.00045 0.00038 -1.07839 D40 -1.17718 -0.00001 0.00011 -0.00013 -0.00002 -1.17719 D41 0.98755 0.00000 0.00002 0.00007 0.00009 0.98764 D42 2.99863 0.00001 0.00011 0.00010 0.00022 2.99885 D43 0.98718 -0.00001 0.00007 -0.00010 -0.00004 0.98714 D44 -3.13128 0.00000 -0.00002 0.00010 0.00007 -3.13120 D45 -1.12020 0.00001 0.00007 0.00013 0.00020 -1.12000 D46 2.99844 -0.00001 0.00007 -0.00007 0.00001 2.99845 D47 -1.12002 0.00000 -0.00002 0.00013 0.00012 -1.11990 D48 0.89107 0.00001 0.00007 0.00017 0.00024 0.89131 D49 1.30693 0.00000 -0.00009 0.00042 0.00033 1.30725 D50 -0.85465 0.00001 -0.00008 0.00054 0.00045 -0.85420 D51 -2.88131 0.00000 -0.00008 0.00048 0.00041 -2.88090 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-4.566869D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5268 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5379 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5213 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4314 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0955 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5272 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5165 -DE/DX = 0.0 ! ! R14 R(12,13) 1.086 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4478 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3019 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.7604 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4975 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8003 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5891 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1231 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9854 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2954 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3948 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.253 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1293 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.2129 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.4749 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0913 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6684 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.2705 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.9902 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7696 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4908 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.5299 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.3318 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.4893 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6279 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5484 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.9968 -DE/DX = 0.0 ! ! A25 A(9,12,13) 113.1054 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8426 -DE/DX = 0.0 ! ! A27 A(9,12,21) 110.1157 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3765 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.8514 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.094 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.5395 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1074 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9454 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4947 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6861 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9911 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6096 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.4779 -DE/DX = 0.0001 ! ! D1 D(1,2,5,6) 55.2173 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.9953 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.4493 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.5557 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.2223 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.7777 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.1699 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.0521 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.5033 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 49.3809 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -64.7113 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 171.3601 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -73.3681 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 172.5397 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 48.611 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 169.46 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.3678 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.5608 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.8016 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.6848 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.1936 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.323 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.1905 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.3183 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.2965 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.783 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.7082 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 49.8703 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -70.2344 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 168.5371 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.7523 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -178.238 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 61.1927 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.3931 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.0926 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -176.662 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.2459 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.7602 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -61.8092 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -67.4472 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 56.5825 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 171.8091 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 56.5612 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -179.4091 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -64.1825 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 171.7981 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -64.1722 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 51.0544 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 74.8813 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -48.968 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -165.0868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.207061 -1.384313 0.191267 2 6 0 -3.063165 -0.344366 -0.112880 3 1 0 -3.382131 -0.254464 -1.151416 4 1 0 -3.702574 0.287483 0.502779 5 6 0 -1.603567 0.071849 0.052394 6 6 0 -0.705551 -0.904044 -0.726276 7 1 0 -1.111876 -1.007719 -1.734846 8 1 0 -0.802567 -1.890130 -0.258999 9 6 0 0.773089 -0.544048 -0.854215 10 1 0 0.892453 0.396413 -1.392867 11 1 0 1.262926 -1.312757 -1.455340 12 6 0 1.511455 -0.440694 0.466346 13 1 0 1.182460 0.397012 1.074139 14 1 0 1.435456 -1.360208 1.046463 15 6 0 -1.408934 1.512296 -0.396595 16 1 0 -1.567885 1.602746 -1.471388 17 1 0 -0.404198 1.862805 -0.165284 18 1 0 -2.117885 2.160518 0.116780 19 8 0 -1.262666 0.055730 1.442537 20 1 0 -1.538270 -0.782986 1.815291 21 8 0 2.931966 -0.288111 0.231946 22 8 0 3.221321 0.913746 -0.176369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093024 0.000000 3 H 1.763521 1.090128 0.000000 4 H 1.771292 1.089548 1.769958 0.000000 5 C 2.170458 1.526754 2.172310 2.157586 0.000000 6 C 2.707414 2.499567 2.786894 3.451443 1.537897 7 H 2.870807 2.622658 2.462080 3.660086 2.145100 8 H 2.498035 2.742451 3.182132 3.705718 2.141945 9 C 4.200080 3.912326 4.175888 4.750204 2.617205 10 H 4.741991 4.223035 4.330590 4.971882 2.902453 11 H 4.764159 4.631958 4.773773 5.572359 3.522382 12 C 4.819800 4.612150 5.157424 5.264757 3.183931 13 H 4.818763 4.470345 5.119864 4.919554 2.985237 14 H 4.720689 4.755376 5.409481 5.423084 3.503516 15 C 3.459652 2.502832 2.754035 2.751332 1.521302 16 H 3.791285 2.805824 2.615932 3.191261 2.160284 17 H 4.304294 3.456075 3.784623 3.715808 2.166424 18 H 3.709135 2.687144 3.006456 2.483645 2.152024 19 O 2.723980 2.412715 3.364066 2.624882 1.431422 20 H 2.404976 2.497105 3.532776 2.748237 1.960309 21 O 6.236262 6.005303 6.463950 6.664967 4.553336 22 O 6.836690 6.409496 6.776505 6.985254 4.903128 6 7 8 9 10 6 C 0.000000 7 H 1.092274 0.000000 8 H 1.095502 1.747125 0.000000 9 C 1.527201 2.131571 2.156134 0.000000 10 H 2.165445 2.471007 3.063826 1.090349 0.000000 11 H 2.138570 2.410572 2.455779 1.091881 1.749976 12 C 2.559718 3.471113 2.825188 1.516492 2.130865 13 H 2.915275 3.889427 3.308868 2.184429 2.483993 14 H 2.816842 3.787985 2.644579 2.171964 3.054653 15 C 2.538137 2.868734 3.458774 3.033017 2.744837 16 H 2.753690 2.663059 3.775683 3.235705 2.741289 17 H 2.839187 3.347274 3.775183 2.766510 2.310534 18 H 3.478070 3.805036 4.275397 4.076180 3.801741 19 O 2.436245 3.354015 2.625507 3.127156 3.577725 20 H 2.677244 3.582706 2.463677 3.539172 4.194243 21 O 3.811705 4.553984 4.093194 2.430226 2.695961 22 O 4.362005 4.989738 4.905123 2.928904 2.677896 11 12 13 14 15 11 H 0.000000 12 C 2.124885 0.000000 13 H 3.054186 1.086003 0.000000 14 H 2.508194 1.089870 1.775555 0.000000 15 C 4.029975 3.617666 3.181546 4.292348 0.000000 16 H 4.063731 4.172864 3.936737 4.913118 1.090242 17 H 3.811528 3.061828 2.490422 3.903905 1.088970 18 H 5.095595 4.478907 3.862482 5.087834 1.089201 19 O 4.080326 2.982471 2.496164 3.072722 2.350614 20 H 4.338707 3.352258 3.056808 3.125273 3.190217 21 O 2.585059 1.447784 2.058994 2.013051 4.741302 22 O 3.229303 2.274035 2.446986 3.139348 4.673973 16 17 18 19 20 16 H 0.000000 17 H 1.768533 0.000000 18 H 1.770844 1.762077 0.000000 19 O 3.313212 2.566627 2.630430 0.000000 20 H 4.061385 3.494139 3.447478 0.958304 0.000000 21 O 5.169657 3.989264 5.613381 4.379349 4.768113 22 O 5.008822 3.747696 5.490674 4.843882 5.431328 21 22 21 O 0.000000 22 O 1.301886 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 -3.215787 -1.343415 0.154209 2 6 0 -3.053994 -0.303691 -0.141595 3 1 0 -3.361019 -0.202533 -1.182691 4 1 0 -3.690599 0.333255 0.471715 5 6 0 -1.590382 0.090522 0.041194 6 6 0 -0.698446 -0.893073 -0.734768 7 1 0 -1.095879 -0.984411 -1.748062 8 1 0 -0.814265 -1.880666 -0.275016 9 6 0 0.786402 -0.553452 -0.845350 10 1 0 0.924645 0.388663 -1.376546 11 1 0 1.271358 -1.325195 -1.446545 12 6 0 1.512631 -0.469201 0.483274 13 1 0 1.189407 0.369186 1.093220 14 1 0 1.417621 -1.391259 1.056510 15 6 0 -1.370676 1.530905 -0.396284 16 1 0 -1.517333 1.630556 -1.472011 17 1 0 -0.363467 1.865502 -0.152502 18 1 0 -2.075533 2.185877 0.114154 19 8 0 -1.263969 0.060553 1.434580 20 1 0 -1.555284 -0.776522 1.798980 21 8 0 2.937493 -0.335448 0.264281 22 8 0 3.248092 0.864757 -0.133141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3242636 0.7656804 0.7537062 ********************************************************************** 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 -- -19.36692 -19.31442 -19.25960 -10.35534 -10.34227 Alpha occ. eigenvalues -- -10.29657 -10.29576 -10.28468 -10.27811 -1.30096 Alpha occ. eigenvalues -- -1.13773 -0.98145 -0.91682 -0.86522 -0.80258 Alpha occ. eigenvalues -- -0.78018 -0.71437 -0.67241 -0.61315 -0.60596 Alpha occ. eigenvalues -- -0.59249 -0.57839 -0.56255 -0.55218 -0.51697 Alpha occ. eigenvalues -- -0.50910 -0.49256 -0.47551 -0.46383 -0.46036 Alpha occ. eigenvalues -- -0.45128 -0.44115 -0.43243 -0.41038 -0.36980 Alpha occ. eigenvalues -- -0.35931 -0.35518 Alpha virt. eigenvalues -- 0.02321 0.03463 0.03515 0.04089 0.05282 Alpha virt. eigenvalues -- 0.05382 0.05493 0.05827 0.06234 0.07700 Alpha virt. eigenvalues -- 0.07785 0.08043 0.08761 0.09805 0.10685 Alpha virt. eigenvalues -- 0.11041 0.11176 0.11540 0.12039 0.12314 Alpha virt. eigenvalues -- 0.13001 0.13685 0.13757 0.14114 0.14304 Alpha virt. eigenvalues -- 0.14610 0.14996 0.15378 0.15676 0.15932 Alpha virt. eigenvalues -- 0.16774 0.17152 0.17856 0.18961 0.19364 Alpha virt. eigenvalues -- 0.19440 0.20291 0.20661 0.21479 0.21935 Alpha virt. eigenvalues -- 0.22351 0.22770 0.23265 0.23533 0.23776 Alpha virt. eigenvalues -- 0.24149 0.24763 0.25140 0.25611 0.25679 Alpha virt. eigenvalues -- 0.26437 0.26788 0.27338 0.27849 0.28567 Alpha virt. eigenvalues -- 0.28671 0.29049 0.29685 0.29785 0.30640 Alpha virt. eigenvalues -- 0.30998 0.31610 0.31961 0.32572 0.33414 Alpha virt. eigenvalues -- 0.33835 0.34137 0.34669 0.35376 0.35690 Alpha virt. eigenvalues -- 0.36057 0.36753 0.36967 0.37108 0.37828 Alpha virt. eigenvalues -- 0.38214 0.38815 0.39174 0.39420 0.39656 Alpha virt. eigenvalues -- 0.39923 0.40389 0.40916 0.41410 0.41456 Alpha virt. eigenvalues -- 0.42493 0.42922 0.43568 0.44044 0.44356 Alpha virt. eigenvalues -- 0.45242 0.45687 0.45947 0.46321 0.46625 Alpha virt. eigenvalues -- 0.47061 0.47334 0.47901 0.48162 0.48629 Alpha virt. eigenvalues -- 0.49392 0.49814 0.50855 0.51170 0.51626 Alpha virt. eigenvalues -- 0.52344 0.52958 0.53052 0.53459 0.53830 Alpha virt. eigenvalues -- 0.54320 0.54860 0.55123 0.55630 0.56086 Alpha virt. eigenvalues -- 0.56924 0.57400 0.57960 0.58654 0.59126 Alpha virt. eigenvalues -- 0.59720 0.60088 0.60234 0.60738 0.61809 Alpha virt. eigenvalues -- 0.62365 0.62651 0.63167 0.63397 0.64253 Alpha virt. eigenvalues -- 0.65007 0.65510 0.66044 0.66984 0.68231 Alpha virt. eigenvalues -- 0.68435 0.69820 0.70538 0.70914 0.71767 Alpha virt. eigenvalues -- 0.72564 0.73227 0.73791 0.74456 0.75458 Alpha virt. eigenvalues -- 0.75606 0.76108 0.76496 0.76957 0.77272 Alpha virt. eigenvalues -- 0.77985 0.78686 0.80266 0.80362 0.81091 Alpha virt. eigenvalues -- 0.81527 0.82599 0.82912 0.83533 0.83996 Alpha virt. eigenvalues -- 0.84539 0.84744 0.85556 0.86000 0.86542 Alpha virt. eigenvalues -- 0.86963 0.87992 0.88397 0.88850 0.89385 Alpha virt. eigenvalues -- 0.90061 0.90714 0.91464 0.91540 0.91952 Alpha virt. eigenvalues -- 0.93258 0.93369 0.93759 0.94722 0.94825 Alpha virt. eigenvalues -- 0.95396 0.95525 0.96355 0.96922 0.97320 Alpha virt. eigenvalues -- 0.98200 0.99065 0.99434 1.00331 1.00415 Alpha virt. eigenvalues -- 1.01595 1.01968 1.02756 1.03206 1.03846 Alpha virt. eigenvalues -- 1.04177 1.05645 1.05764 1.06796 1.07839 Alpha virt. eigenvalues -- 1.08213 1.08489 1.09735 1.10012 1.10898 Alpha virt. eigenvalues -- 1.11602 1.11907 1.12407 1.13421 1.13498 Alpha virt. eigenvalues -- 1.13914 1.15141 1.15383 1.15787 1.16876 Alpha virt. eigenvalues -- 1.17599 1.18806 1.20025 1.20376 1.20921 Alpha virt. eigenvalues -- 1.21698 1.22511 1.22653 1.23722 1.24835 Alpha virt. eigenvalues -- 1.25659 1.25911 1.27079 1.27112 1.28106 Alpha virt. eigenvalues -- 1.28763 1.28927 1.29642 1.30395 1.31477 Alpha virt. eigenvalues -- 1.32775 1.33234 1.34097 1.34163 1.35385 Alpha virt. eigenvalues -- 1.36023 1.36858 1.37769 1.38323 1.38922 Alpha virt. eigenvalues -- 1.39464 1.40865 1.42349 1.42468 1.43261 Alpha virt. eigenvalues -- 1.44105 1.44695 1.45273 1.46332 1.46768 Alpha virt. eigenvalues -- 1.47505 1.48389 1.48868 1.49790 1.50873 Alpha virt. eigenvalues -- 1.51467 1.51713 1.52469 1.53119 1.54085 Alpha virt. eigenvalues -- 1.55258 1.55925 1.56641 1.57275 1.57845 Alpha virt. eigenvalues -- 1.58099 1.58570 1.59671 1.60069 1.60712 Alpha virt. eigenvalues -- 1.61421 1.61972 1.62347 1.63229 1.63288 Alpha virt. eigenvalues -- 1.64280 1.64865 1.65141 1.66243 1.67138 Alpha virt. eigenvalues -- 1.67435 1.68330 1.68773 1.69547 1.70288 Alpha virt. eigenvalues -- 1.70962 1.71205 1.71695 1.72361 1.73689 Alpha virt. eigenvalues -- 1.74409 1.74696 1.75667 1.76395 1.77088 Alpha virt. eigenvalues -- 1.77578 1.78910 1.80173 1.80437 1.80761 Alpha virt. eigenvalues -- 1.81382 1.82531 1.83272 1.84648 1.85502 Alpha virt. eigenvalues -- 1.85777 1.87035 1.87219 1.88536 1.88994 Alpha virt. eigenvalues -- 1.89317 1.91123 1.91610 1.92626 1.93538 Alpha virt. eigenvalues -- 1.94182 1.94832 1.95999 1.96698 1.97426 Alpha virt. eigenvalues -- 1.97807 1.98423 1.99837 2.01218 2.01783 Alpha virt. eigenvalues -- 2.02700 2.03160 2.03821 2.04510 2.05185 Alpha virt. eigenvalues -- 2.07145 2.08476 2.09243 2.09464 2.11285 Alpha virt. eigenvalues -- 2.11913 2.13155 2.13654 2.14319 2.16267 Alpha virt. eigenvalues -- 2.16507 2.16858 2.17885 2.19075 2.19318 Alpha virt. eigenvalues -- 2.20425 2.21924 2.22360 2.23098 2.23465 Alpha virt. eigenvalues -- 2.23882 2.25584 2.26393 2.27715 2.29472 Alpha virt. eigenvalues -- 2.30138 2.31332 2.31766 2.32248 2.33641 Alpha virt. eigenvalues -- 2.34941 2.35022 2.36323 2.37243 2.38631 Alpha virt. eigenvalues -- 2.40046 2.42137 2.43322 2.44602 2.46796 Alpha virt. eigenvalues -- 2.47621 2.49833 2.50939 2.52470 2.52964 Alpha virt. eigenvalues -- 2.56674 2.57447 2.58659 2.59365 2.61370 Alpha virt. eigenvalues -- 2.63107 2.63952 2.68322 2.68657 2.70531 Alpha virt. eigenvalues -- 2.71942 2.73589 2.76873 2.77453 2.80849 Alpha virt. eigenvalues -- 2.82434 2.83537 2.84436 2.87834 2.88899 Alpha virt. eigenvalues -- 2.91697 2.92969 2.93750 2.97119 2.98502 Alpha virt. eigenvalues -- 3.01081 3.02809 3.05343 3.06961 3.07915 Alpha virt. eigenvalues -- 3.10840 3.12408 3.15196 3.18128 3.19964 Alpha virt. eigenvalues -- 3.23309 3.23891 3.27676 3.29351 3.30100 Alpha virt. eigenvalues -- 3.31109 3.31949 3.34145 3.34880 3.35613 Alpha virt. eigenvalues -- 3.37556 3.37972 3.38627 3.39889 3.42585 Alpha virt. eigenvalues -- 3.43004 3.43641 3.47058 3.47619 3.49283 Alpha virt. eigenvalues -- 3.49912 3.51563 3.52816 3.54125 3.55074 Alpha virt. eigenvalues -- 3.56009 3.56984 3.57903 3.58394 3.58671 Alpha virt. eigenvalues -- 3.61256 3.61668 3.61995 3.62462 3.63913 Alpha virt. eigenvalues -- 3.65519 3.67027 3.67699 3.69218 3.69860 Alpha virt. eigenvalues -- 3.71917 3.72465 3.73347 3.74651 3.75775 Alpha virt. eigenvalues -- 3.75878 3.76893 3.78823 3.79372 3.79730 Alpha virt. eigenvalues -- 3.80991 3.81847 3.82849 3.83900 3.85784 Alpha virt. eigenvalues -- 3.86926 3.87697 3.88797 3.90745 3.91338 Alpha virt. eigenvalues -- 3.92515 3.93990 3.94455 3.96322 3.97124 Alpha virt. eigenvalues -- 3.97679 4.00156 4.01012 4.01850 4.02718 Alpha virt. eigenvalues -- 4.03716 4.04424 4.06131 4.06740 4.08126 Alpha virt. eigenvalues -- 4.11109 4.11219 4.11751 4.12676 4.13768 Alpha virt. eigenvalues -- 4.15132 4.16487 4.16820 4.19002 4.20400 Alpha virt. eigenvalues -- 4.22156 4.23556 4.25085 4.25991 4.26656 Alpha virt. eigenvalues -- 4.29619 4.31351 4.32171 4.33398 4.34816 Alpha virt. eigenvalues -- 4.35433 4.37187 4.38125 4.41293 4.41872 Alpha virt. eigenvalues -- 4.43972 4.44197 4.44585 4.45761 4.47190 Alpha virt. eigenvalues -- 4.49260 4.50025 4.52644 4.53768 4.54525 Alpha virt. eigenvalues -- 4.55254 4.57044 4.58629 4.59779 4.61058 Alpha virt. eigenvalues -- 4.61487 4.62339 4.64889 4.65792 4.67153 Alpha virt. eigenvalues -- 4.68875 4.69377 4.71094 4.72848 4.74172 Alpha virt. eigenvalues -- 4.75363 4.76626 4.78643 4.79030 4.81619 Alpha virt. eigenvalues -- 4.82617 4.85040 4.86484 4.87369 4.88946 Alpha virt. eigenvalues -- 4.90618 4.91958 4.93458 4.94354 4.96147 Alpha virt. eigenvalues -- 4.97387 4.97607 5.01207 5.02295 5.04461 Alpha virt. eigenvalues -- 5.06527 5.07248 5.08569 5.10118 5.10964 Alpha virt. eigenvalues -- 5.12272 5.12580 5.15008 5.16798 5.17866 Alpha virt. eigenvalues -- 5.18581 5.20096 5.20952 5.23235 5.24146 Alpha virt. eigenvalues -- 5.25826 5.26451 5.27275 5.27624 5.31174 Alpha virt. eigenvalues -- 5.32351 5.34675 5.36705 5.38387 5.39167 Alpha virt. eigenvalues -- 5.40478 5.41407 5.44010 5.46195 5.46275 Alpha virt. eigenvalues -- 5.47836 5.49023 5.51563 5.53005 5.55874 Alpha virt. eigenvalues -- 5.58007 5.60443 5.63120 5.63652 5.65609 Alpha virt. eigenvalues -- 5.67568 5.70197 5.70753 5.78783 5.80532 Alpha virt. eigenvalues -- 5.82791 5.85396 5.87291 5.89468 5.90196 Alpha virt. eigenvalues -- 5.90793 5.92340 5.95241 5.98745 6.00131 Alpha virt. eigenvalues -- 6.01705 6.02653 6.05638 6.08521 6.10584 Alpha virt. eigenvalues -- 6.14047 6.16272 6.20463 6.21201 6.22023 Alpha virt. eigenvalues -- 6.27936 6.35523 6.38972 6.46056 6.46590 Alpha virt. eigenvalues -- 6.50294 6.54980 6.58288 6.59908 6.60277 Alpha virt. eigenvalues -- 6.62709 6.64501 6.66731 6.69184 6.72410 Alpha virt. eigenvalues -- 6.73924 6.76392 6.77068 6.78081 6.79297 Alpha virt. eigenvalues -- 6.87533 6.89891 6.92834 6.96213 7.05412 Alpha virt. eigenvalues -- 7.06093 7.11253 7.18581 7.19905 7.24174 Alpha virt. eigenvalues -- 7.25162 7.27655 7.34817 7.39182 7.44772 Alpha virt. eigenvalues -- 7.54996 7.68794 7.79465 7.93037 7.97755 Alpha virt. eigenvalues -- 8.26035 8.39216 13.37632 14.78347 16.94296 Alpha virt. eigenvalues -- 17.39412 17.58904 17.78859 18.30346 18.59371 Alpha virt. eigenvalues -- 19.45282 Beta occ. eigenvalues -- -19.35793 -19.29769 -19.25960 -10.35534 -10.34260 Beta occ. eigenvalues -- -10.29658 -10.29546 -10.28468 -10.27811 -1.27257 Beta occ. eigenvalues -- -1.13772 -0.95355 -0.91280 -0.85936 -0.80250 Beta occ. eigenvalues -- -0.77309 -0.70935 -0.67126 -0.60276 -0.59625 Beta occ. eigenvalues -- -0.58101 -0.56445 -0.55581 -0.53397 -0.50850 Beta occ. eigenvalues -- -0.49923 -0.48811 -0.47427 -0.46017 -0.45766 Beta occ. eigenvalues -- -0.44194 -0.43407 -0.42553 -0.40972 -0.36597 Beta occ. eigenvalues -- -0.34204 Beta virt. eigenvalues -- -0.02456 0.02329 0.03473 0.03527 0.04116 Beta virt. eigenvalues -- 0.05289 0.05398 0.05491 0.05898 0.06321 Beta virt. eigenvalues -- 0.07713 0.07833 0.08154 0.08816 0.09827 Beta virt. eigenvalues -- 0.10692 0.11067 0.11187 0.11546 0.12079 Beta virt. eigenvalues -- 0.12361 0.13021 0.13713 0.13760 0.14244 Beta virt. eigenvalues -- 0.14362 0.14645 0.15070 0.15386 0.15695 Beta virt. eigenvalues -- 0.16158 0.16833 0.17177 0.17870 0.19089 Beta virt. eigenvalues -- 0.19434 0.19561 0.20407 0.20694 0.21591 Beta virt. eigenvalues -- 0.21976 0.22318 0.22801 0.23314 0.23783 Beta virt. eigenvalues -- 0.23983 0.24195 0.25028 0.25233 0.25706 Beta virt. eigenvalues -- 0.26057 0.26707 0.26949 0.27357 0.27870 Beta virt. eigenvalues -- 0.28614 0.28785 0.29160 0.29784 0.29880 Beta virt. eigenvalues -- 0.30697 0.31018 0.31823 0.31978 0.32672 Beta virt. eigenvalues -- 0.33482 0.33868 0.34179 0.34705 0.35411 Beta virt. eigenvalues -- 0.35747 0.36093 0.36795 0.36982 0.37122 Beta virt. eigenvalues -- 0.37844 0.38259 0.38901 0.39185 0.39434 Beta virt. eigenvalues -- 0.39667 0.39934 0.40458 0.40946 0.41418 Beta virt. eigenvalues -- 0.41483 0.42553 0.42957 0.43588 0.44072 Beta virt. eigenvalues -- 0.44418 0.45256 0.45720 0.45967 0.46373 Beta virt. eigenvalues -- 0.46688 0.47086 0.47348 0.47954 0.48186 Beta virt. eigenvalues -- 0.48679 0.49410 0.49819 0.50868 0.51193 Beta virt. eigenvalues -- 0.51644 0.52365 0.53026 0.53082 0.53503 Beta virt. eigenvalues -- 0.53839 0.54339 0.54856 0.55151 0.55645 Beta virt. eigenvalues -- 0.56104 0.56949 0.57450 0.57988 0.58655 Beta virt. eigenvalues -- 0.59180 0.59740 0.60150 0.60254 0.60779 Beta virt. eigenvalues -- 0.61880 0.62442 0.62680 0.63206 0.63426 Beta virt. eigenvalues -- 0.64309 0.65060 0.65501 0.66142 0.67075 Beta virt. eigenvalues -- 0.68291 0.68472 0.69917 0.70575 0.70976 Beta virt. eigenvalues -- 0.71813 0.72594 0.73245 0.73898 0.74492 Beta virt. eigenvalues -- 0.75531 0.75696 0.76231 0.76556 0.76985 Beta virt. eigenvalues -- 0.77348 0.78151 0.78755 0.80394 0.80642 Beta virt. eigenvalues -- 0.81180 0.81575 0.82868 0.82983 0.83594 Beta virt. eigenvalues -- 0.84126 0.84632 0.84822 0.85753 0.86044 Beta virt. eigenvalues -- 0.86600 0.86998 0.88022 0.88433 0.88898 Beta virt. eigenvalues -- 0.89453 0.90218 0.90804 0.91516 0.91595 Beta virt. eigenvalues -- 0.92063 0.93356 0.93449 0.93834 0.94756 Beta virt. eigenvalues -- 0.94885 0.95513 0.95716 0.96412 0.96978 Beta virt. eigenvalues -- 0.97343 0.98296 0.99087 0.99488 1.00365 Beta virt. eigenvalues -- 1.00485 1.01667 1.01996 1.02797 1.03306 Beta virt. eigenvalues -- 1.03941 1.04262 1.05720 1.05911 1.06925 Beta virt. eigenvalues -- 1.07880 1.08272 1.08592 1.09795 1.10126 Beta virt. eigenvalues -- 1.10935 1.11672 1.12035 1.12463 1.13507 Beta virt. eigenvalues -- 1.13543 1.14078 1.15216 1.15554 1.15814 Beta virt. eigenvalues -- 1.16939 1.17613 1.18861 1.20063 1.20393 Beta virt. eigenvalues -- 1.20938 1.21727 1.22541 1.22685 1.23770 Beta virt. eigenvalues -- 1.24849 1.25762 1.25948 1.27126 1.27194 Beta virt. eigenvalues -- 1.28114 1.28779 1.28940 1.29737 1.30421 Beta virt. eigenvalues -- 1.31568 1.32834 1.33277 1.34169 1.34255 Beta virt. eigenvalues -- 1.35462 1.36146 1.36907 1.37860 1.38401 Beta virt. eigenvalues -- 1.39047 1.39546 1.40928 1.42388 1.42513 Beta virt. eigenvalues -- 1.43298 1.44235 1.44741 1.45315 1.46357 Beta virt. eigenvalues -- 1.46846 1.47535 1.48457 1.48893 1.49857 Beta virt. eigenvalues -- 1.50900 1.51544 1.51903 1.52603 1.53199 Beta virt. eigenvalues -- 1.54169 1.55330 1.55999 1.56712 1.57315 Beta virt. eigenvalues -- 1.57900 1.58217 1.58623 1.59718 1.60095 Beta virt. eigenvalues -- 1.60732 1.61477 1.61993 1.62440 1.63277 Beta virt. eigenvalues -- 1.63309 1.64325 1.64903 1.65172 1.66306 Beta virt. eigenvalues -- 1.67182 1.67515 1.68358 1.68816 1.69594 Beta virt. eigenvalues -- 1.70326 1.71003 1.71273 1.71758 1.72418 Beta virt. eigenvalues -- 1.73749 1.74485 1.74724 1.75743 1.76455 Beta virt. eigenvalues -- 1.77306 1.77626 1.79008 1.80220 1.80468 Beta virt. eigenvalues -- 1.80811 1.81414 1.82618 1.83327 1.84723 Beta virt. eigenvalues -- 1.85544 1.85929 1.87089 1.87264 1.88704 Beta virt. eigenvalues -- 1.89020 1.89484 1.91300 1.91654 1.92683 Beta virt. eigenvalues -- 1.93760 1.94323 1.94988 1.96120 1.96873 Beta virt. eigenvalues -- 1.97505 1.97931 1.98686 1.99959 2.01495 Beta virt. eigenvalues -- 2.01887 2.03069 2.03435 2.03965 2.04582 Beta virt. eigenvalues -- 2.05250 2.07187 2.08543 2.09440 2.09756 Beta virt. eigenvalues -- 2.11695 2.12101 2.13337 2.14037 2.14786 Beta virt. eigenvalues -- 2.16452 2.16825 2.17045 2.18430 2.19306 Beta virt. eigenvalues -- 2.20431 2.20548 2.22172 2.22450 2.23271 Beta virt. eigenvalues -- 2.23717 2.24307 2.25863 2.26731 2.28359 Beta virt. eigenvalues -- 2.29704 2.30209 2.31604 2.31936 2.32401 Beta virt. eigenvalues -- 2.33929 2.35187 2.35538 2.36655 2.37502 Beta virt. eigenvalues -- 2.38957 2.40278 2.42286 2.43459 2.44741 Beta virt. eigenvalues -- 2.46936 2.47784 2.49991 2.51194 2.52847 Beta virt. eigenvalues -- 2.53114 2.56917 2.57742 2.58815 2.59622 Beta virt. eigenvalues -- 2.61702 2.63298 2.64086 2.68526 2.68806 Beta virt. eigenvalues -- 2.70708 2.72006 2.73808 2.77391 2.77775 Beta virt. eigenvalues -- 2.81067 2.82766 2.83650 2.84692 2.88204 Beta virt. eigenvalues -- 2.89303 2.91810 2.93500 2.93859 2.97415 Beta virt. eigenvalues -- 2.98620 3.01358 3.03317 3.05501 3.07059 Beta virt. eigenvalues -- 3.08010 3.10987 3.12486 3.15224 3.19105 Beta virt. eigenvalues -- 3.20940 3.23498 3.23992 3.27762 3.29510 Beta virt. eigenvalues -- 3.30320 3.31255 3.32052 3.34249 3.34915 Beta virt. eigenvalues -- 3.35666 3.37899 3.38003 3.38874 3.40013 Beta virt. eigenvalues -- 3.42727 3.43212 3.43752 3.47122 3.47659 Beta virt. eigenvalues -- 3.49374 3.50063 3.51626 3.52847 3.54151 Beta virt. eigenvalues -- 3.55223 3.56040 3.57008 3.57930 3.58433 Beta virt. eigenvalues -- 3.58687 3.61264 3.61760 3.62017 3.62506 Beta virt. eigenvalues -- 3.63939 3.65563 3.67056 3.67753 3.69279 Beta virt. eigenvalues -- 3.69877 3.71965 3.72487 3.73389 3.74687 Beta virt. eigenvalues -- 3.75797 3.75929 3.76969 3.78885 3.79427 Beta virt. eigenvalues -- 3.79831 3.81022 3.81919 3.82887 3.83951 Beta virt. eigenvalues -- 3.85814 3.86970 3.87750 3.88847 3.90786 Beta virt. eigenvalues -- 3.91350 3.92538 3.94058 3.94485 3.96367 Beta virt. eigenvalues -- 3.97158 3.97738 4.00336 4.01050 4.01908 Beta virt. eigenvalues -- 4.02742 4.03783 4.04559 4.06167 4.06790 Beta virt. eigenvalues -- 4.08144 4.11166 4.11328 4.11810 4.12819 Beta virt. eigenvalues -- 4.13808 4.15193 4.16652 4.16849 4.19080 Beta virt. eigenvalues -- 4.20496 4.22240 4.23688 4.25200 4.26089 Beta virt. eigenvalues -- 4.27000 4.29682 4.31408 4.32608 4.34179 Beta virt. eigenvalues -- 4.35243 4.36235 4.37362 4.38295 4.41403 Beta virt. eigenvalues -- 4.42142 4.44097 4.44601 4.45116 4.46584 Beta virt. eigenvalues -- 4.47404 4.49456 4.50114 4.52909 4.53867 Beta virt. eigenvalues -- 4.54629 4.55404 4.57257 4.58824 4.59957 Beta virt. eigenvalues -- 4.61239 4.61897 4.62670 4.64936 4.65810 Beta virt. eigenvalues -- 4.67400 4.69205 4.69530 4.71328 4.72886 Beta virt. eigenvalues -- 4.74313 4.75534 4.76719 4.78776 4.79363 Beta virt. eigenvalues -- 4.81877 4.82750 4.85119 4.86593 4.87724 Beta virt. eigenvalues -- 4.88976 4.90717 4.92038 4.93515 4.94419 Beta virt. eigenvalues -- 4.96192 4.97457 4.97640 5.01277 5.02350 Beta virt. eigenvalues -- 5.04561 5.06562 5.07361 5.08596 5.10223 Beta virt. eigenvalues -- 5.11017 5.12420 5.12634 5.15048 5.16842 Beta virt. eigenvalues -- 5.17897 5.18628 5.20147 5.20996 5.23262 Beta virt. eigenvalues -- 5.24167 5.25853 5.26499 5.27310 5.27718 Beta virt. eigenvalues -- 5.31230 5.32408 5.34715 5.36730 5.38416 Beta virt. eigenvalues -- 5.39195 5.40511 5.41452 5.44044 5.46229 Beta virt. eigenvalues -- 5.46337 5.47874 5.49072 5.51624 5.53057 Beta virt. eigenvalues -- 5.55908 5.58156 5.60454 5.63150 5.63802 Beta virt. eigenvalues -- 5.65637 5.67618 5.70245 5.71351 5.78852 Beta virt. eigenvalues -- 5.81018 5.82829 5.85522 5.87426 5.90237 Beta virt. eigenvalues -- 5.90921 5.91287 5.92747 5.95551 5.98930 Beta virt. eigenvalues -- 6.00436 6.02063 6.02891 6.06104 6.08998 Beta virt. eigenvalues -- 6.10812 6.14578 6.16557 6.21870 6.23607 Beta virt. eigenvalues -- 6.24828 6.31219 6.36012 6.39430 6.47936 Beta virt. eigenvalues -- 6.49157 6.50566 6.55652 6.58345 6.60175 Beta virt. eigenvalues -- 6.61826 6.64573 6.64764 6.67028 6.70839 Beta virt. eigenvalues -- 6.72545 6.74381 6.77122 6.77948 6.83253 Beta virt. eigenvalues -- 6.83985 6.87937 6.91419 6.95848 6.99505 Beta virt. eigenvalues -- 7.05445 7.06124 7.15468 7.19832 7.20463 Beta virt. eigenvalues -- 7.25643 7.27239 7.28129 7.36142 7.39388 Beta virt. eigenvalues -- 7.47688 7.55021 7.68869 7.80404 7.94180 Beta virt. eigenvalues -- 7.97896 8.27082 8.39219 13.40567 14.79773 Beta virt. eigenvalues -- 16.94304 17.39435 17.58912 17.78856 18.30348 Beta virt. eigenvalues -- 18.59370 19.45286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369696 0.467302 0.017124 0.001766 -0.056869 -0.015510 2 C 0.467302 7.230149 0.502566 0.443711 -0.552773 -0.051765 3 H 0.017124 0.502566 0.358450 0.006346 -0.060980 -0.027781 4 H 0.001766 0.443711 0.006346 0.370159 -0.022622 0.005177 5 C -0.056869 -0.552773 -0.060980 -0.022622 5.795235 -0.114646 6 C -0.015510 -0.051765 -0.027781 0.005177 -0.114646 6.379711 7 H -0.014882 -0.048559 -0.018309 0.000707 -0.029654 0.400929 8 H -0.029549 -0.162987 -0.013330 -0.005739 -0.110959 0.406921 9 C 0.005757 0.017324 0.007282 -0.002851 0.083580 -0.106613 10 H 0.000101 -0.004635 0.000107 -0.000596 -0.006201 0.012155 11 H 0.001423 0.017450 0.002282 0.000511 -0.005979 -0.243684 12 C 0.000862 -0.013405 -0.001182 0.000944 0.016689 0.074601 13 H -0.000846 0.000121 0.000787 0.000400 0.013511 -0.042471 14 H -0.000049 0.000471 -0.000235 0.000108 -0.017966 0.029722 15 C -0.003772 -0.193829 -0.019684 -0.052022 -0.682692 -0.004564 16 H -0.003861 -0.048355 -0.005791 -0.004495 -0.053583 -0.008377 17 H 0.001389 0.034182 0.005173 -0.003809 -0.059208 -0.072853 18 H 0.000712 -0.059369 -0.011370 -0.009758 -0.101553 0.030983 19 O 0.009655 0.043897 -0.000164 -0.007575 -0.589387 0.084322 20 H 0.004454 -0.028937 -0.002522 0.004322 0.030945 0.045509 21 O 0.000103 0.000871 -0.000009 0.000010 -0.004053 0.015815 22 O -0.000136 -0.000227 -0.000073 0.000034 -0.009402 0.021073 7 8 9 10 11 12 1 H -0.014882 -0.029549 0.005757 0.000101 0.001423 0.000862 2 C -0.048559 -0.162987 0.017324 -0.004635 0.017450 -0.013405 3 H -0.018309 -0.013330 0.007282 0.000107 0.002282 -0.001182 4 H 0.000707 -0.005739 -0.002851 -0.000596 0.000511 0.000944 5 C -0.029654 -0.110959 0.083580 -0.006201 -0.005979 0.016689 6 C 0.400929 0.406921 -0.106613 0.012155 -0.243684 0.074601 7 H 0.707445 0.007112 -0.164122 -0.009493 -0.086405 0.001037 8 H 0.007112 0.671579 -0.126346 0.003788 -0.057539 -0.009566 9 C -0.164122 -0.126346 5.873325 0.380628 0.473093 -0.096242 10 H -0.009493 0.003788 0.380628 0.508736 -0.062272 0.061671 11 H -0.086405 -0.057539 0.473093 -0.062272 0.851444 -0.120437 12 C 0.001037 -0.009566 -0.096242 0.061671 -0.120437 5.908126 13 H -0.000448 0.010310 0.041741 -0.032601 0.011912 0.280332 14 H 0.002748 -0.031175 -0.029911 0.010944 -0.027508 0.320094 15 C -0.004073 0.072855 -0.024837 0.000503 0.005738 -0.040232 16 H 0.009717 0.010917 -0.003636 -0.002635 -0.002296 -0.000558 17 H -0.006295 -0.001720 0.006272 -0.013161 0.001871 -0.001094 18 H 0.003288 0.003662 0.002710 0.005927 -0.000826 -0.000364 19 O 0.003983 0.008874 -0.036872 -0.004210 0.002588 -0.022934 20 H -0.004999 0.007482 0.002521 0.000324 -0.000459 0.011421 21 O 0.000922 0.004283 0.011510 0.004716 -0.008468 -0.101105 22 O 0.003699 -0.001063 0.011679 -0.023543 -0.017930 -0.063910 13 14 15 16 17 18 1 H -0.000846 -0.000049 -0.003772 -0.003861 0.001389 0.000712 2 C 0.000121 0.000471 -0.193829 -0.048355 0.034182 -0.059369 3 H 0.000787 -0.000235 -0.019684 -0.005791 0.005173 -0.011370 4 H 0.000400 0.000108 -0.052022 -0.004495 -0.003809 -0.009758 5 C 0.013511 -0.017966 -0.682692 -0.053583 -0.059208 -0.101553 6 C -0.042471 0.029722 -0.004564 -0.008377 -0.072853 0.030983 7 H -0.000448 0.002748 -0.004073 0.009717 -0.006295 0.003288 8 H 0.010310 -0.031175 0.072855 0.010917 -0.001720 0.003662 9 C 0.041741 -0.029911 -0.024837 -0.003636 0.006272 0.002710 10 H -0.032601 0.010944 0.000503 -0.002635 -0.013161 0.005927 11 H 0.011912 -0.027508 0.005738 -0.002296 0.001871 -0.000826 12 C 0.280332 0.320094 -0.040232 -0.000558 -0.001094 -0.000364 13 H 0.527268 -0.114759 -0.007871 -0.000664 0.004988 -0.006426 14 H -0.114759 0.557339 -0.004644 0.000435 -0.000827 0.000563 15 C -0.007871 -0.004644 6.975462 0.432756 0.342661 0.565007 16 H -0.000664 0.000435 0.432756 0.342157 -0.009875 0.019389 17 H 0.004988 -0.000827 0.342661 -0.009875 0.486590 -0.071560 18 H -0.006426 0.000563 0.565007 0.019389 -0.071560 0.505991 19 O 0.030847 0.007725 0.052659 -0.003399 0.056706 -0.025583 20 H -0.002966 -0.001539 -0.018590 0.001584 -0.009585 0.004142 21 O -0.051226 0.064425 0.006336 0.000661 -0.003592 -0.000172 22 O -0.002215 0.006858 -0.000653 0.000984 0.005122 0.000784 19 20 21 22 1 H 0.009655 0.004454 0.000103 -0.000136 2 C 0.043897 -0.028937 0.000871 -0.000227 3 H -0.000164 -0.002522 -0.000009 -0.000073 4 H -0.007575 0.004322 0.000010 0.000034 5 C -0.589387 0.030945 -0.004053 -0.009402 6 C 0.084322 0.045509 0.015815 0.021073 7 H 0.003983 -0.004999 0.000922 0.003699 8 H 0.008874 0.007482 0.004283 -0.001063 9 C -0.036872 0.002521 0.011510 0.011679 10 H -0.004210 0.000324 0.004716 -0.023543 11 H 0.002588 -0.000459 -0.008468 -0.017930 12 C -0.022934 0.011421 -0.101105 -0.063910 13 H 0.030847 -0.002966 -0.051226 -0.002215 14 H 0.007725 -0.001539 0.064425 0.006858 15 C 0.052659 -0.018590 0.006336 -0.000653 16 H -0.003399 0.001584 0.000661 0.000984 17 H 0.056706 -0.009585 -0.003592 0.005122 18 H -0.025583 0.004142 -0.000172 0.000784 19 O 9.190223 0.049834 -0.001875 0.002832 20 H 0.049834 0.814620 0.000329 -0.000310 21 O -0.001875 0.000329 8.567132 -0.275890 22 O 0.002832 -0.000310 -0.275890 8.704909 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004793 0.008974 0.002833 -0.001234 -0.009002 -0.002507 2 C 0.008974 0.033271 0.007936 -0.002995 -0.031262 -0.004447 3 H 0.002833 0.007936 0.003120 -0.001162 -0.008558 -0.002199 4 H -0.001234 -0.002995 -0.001162 0.000817 0.003004 0.001606 5 C -0.009002 -0.031262 -0.008558 0.003004 0.029923 0.004896 6 C -0.002507 -0.004447 -0.002199 0.001606 0.004896 0.058817 7 H -0.004657 -0.017295 -0.004278 0.000524 0.020487 0.016960 8 H -0.005305 -0.017907 -0.003352 0.000311 0.025105 0.015607 9 C 0.002395 0.007238 0.001758 -0.000107 -0.015010 0.015305 10 H 0.000457 0.003154 0.000728 -0.000043 -0.001062 -0.002290 11 H 0.000598 0.005829 0.001070 0.000024 -0.010086 -0.078333 12 C 0.000403 0.003364 0.000427 -0.000047 0.001356 -0.005530 13 H -0.000213 -0.001649 -0.000267 0.000005 0.001727 0.004311 14 H 0.000212 0.001813 0.000232 0.000017 -0.005093 -0.011196 15 C 0.000972 0.000637 0.000931 -0.000472 -0.000532 -0.008710 16 H -0.000243 -0.001835 -0.000427 0.000058 0.000350 0.001548 17 H -0.000012 -0.000977 -0.000266 -0.000144 0.001352 -0.000771 18 H 0.000367 0.003491 0.000952 0.000227 -0.002562 -0.001030 19 O 0.001314 0.003521 0.000575 -0.000366 -0.005184 -0.002216 20 H -0.000233 -0.000691 -0.000055 0.000070 0.000735 0.000151 21 O -0.000002 -0.000083 0.000012 -0.000006 0.000721 -0.007320 22 O 0.000001 -0.000050 -0.000051 0.000009 -0.001105 0.008391 7 8 9 10 11 12 1 H -0.004657 -0.005305 0.002395 0.000457 0.000598 0.000403 2 C -0.017295 -0.017907 0.007238 0.003154 0.005829 0.003364 3 H -0.004278 -0.003352 0.001758 0.000728 0.001070 0.000427 4 H 0.000524 0.000311 -0.000107 -0.000043 0.000024 -0.000047 5 C 0.020487 0.025105 -0.015010 -0.001062 -0.010086 0.001356 6 C 0.016960 0.015607 0.015305 -0.002290 -0.078333 -0.005530 7 H 0.043484 0.029207 -0.038748 -0.009541 -0.026879 -0.004061 8 H 0.029207 0.046566 -0.039255 -0.004567 -0.032553 -0.006820 9 C -0.038748 -0.039255 0.092408 0.003140 -0.015590 -0.006275 10 H -0.009541 -0.004567 0.003140 0.006527 0.004485 -0.003071 11 H -0.026879 -0.032553 -0.015590 0.004485 0.125525 0.012282 12 C -0.004061 -0.006820 -0.006275 -0.003071 0.012282 -0.034589 13 H 0.002476 0.003840 -0.001551 0.002754 -0.010606 0.009475 14 H -0.003043 -0.006508 -0.000594 0.000019 0.013963 0.013632 15 C -0.001765 -0.002558 0.009500 0.001115 0.003822 0.000417 16 H 0.000888 0.000771 -0.000858 -0.000740 -0.000731 -0.000440 17 H 0.000334 -0.000526 0.002136 -0.000036 0.000769 0.000710 18 H -0.001304 -0.000808 -0.001026 0.000282 0.000518 0.000223 19 O -0.001624 -0.001236 0.002490 0.000831 0.000236 0.003219 20 H 0.000016 0.000083 0.000406 -0.000003 0.000061 -0.000480 21 O -0.001246 -0.000909 -0.017655 -0.001364 0.031251 -0.014028 22 O 0.001178 0.000617 0.003203 0.001313 -0.018147 0.019086 13 14 15 16 17 18 1 H -0.000213 0.000212 0.000972 -0.000243 -0.000012 0.000367 2 C -0.001649 0.001813 0.000637 -0.001835 -0.000977 0.003491 3 H -0.000267 0.000232 0.000931 -0.000427 -0.000266 0.000952 4 H 0.000005 0.000017 -0.000472 0.000058 -0.000144 0.000227 5 C 0.001727 -0.005093 -0.000532 0.000350 0.001352 -0.002562 6 C 0.004311 -0.011196 -0.008710 0.001548 -0.000771 -0.001030 7 H 0.002476 -0.003043 -0.001765 0.000888 0.000334 -0.001304 8 H 0.003840 -0.006508 -0.002558 0.000771 -0.000526 -0.000808 9 C -0.001551 -0.000594 0.009500 -0.000858 0.002136 -0.001026 10 H 0.002754 0.000019 0.001115 -0.000740 -0.000036 0.000282 11 H -0.010606 0.013963 0.003822 -0.000731 0.000769 0.000518 12 C 0.009475 0.013632 0.000417 -0.000440 0.000710 0.000223 13 H -0.003696 -0.002239 -0.000599 0.000400 -0.000998 -0.000078 14 H -0.002239 0.005909 0.000844 -0.000124 0.000373 0.000107 15 C -0.000599 0.000844 -0.001751 0.001277 -0.002046 0.000376 16 H 0.000400 -0.000124 0.001277 0.000105 0.001111 -0.001204 17 H -0.000998 0.000373 -0.002046 0.001111 -0.002588 0.001840 18 H -0.000078 0.000107 0.000376 -0.001204 0.001840 -0.001114 19 O -0.002135 0.000457 -0.001282 0.000010 -0.000474 0.001036 20 H 0.000359 -0.000085 0.000008 0.000023 0.000015 -0.000131 21 O 0.004718 -0.006655 -0.000129 -0.000002 -0.000045 -0.000046 22 O -0.009661 0.002544 0.000047 0.000018 0.000591 -0.000080 19 20 21 22 1 H 0.001314 -0.000233 -0.000002 0.000001 2 C 0.003521 -0.000691 -0.000083 -0.000050 3 H 0.000575 -0.000055 0.000012 -0.000051 4 H -0.000366 0.000070 -0.000006 0.000009 5 C -0.005184 0.000735 0.000721 -0.001105 6 C -0.002216 0.000151 -0.007320 0.008391 7 H -0.001624 0.000016 -0.001246 0.001178 8 H -0.001236 0.000083 -0.000909 0.000617 9 C 0.002490 0.000406 -0.017655 0.003203 10 H 0.000831 -0.000003 -0.001364 0.001313 11 H 0.000236 0.000061 0.031251 -0.018147 12 C 0.003219 -0.000480 -0.014028 0.019086 13 H -0.002135 0.000359 0.004718 -0.009661 14 H 0.000457 -0.000085 -0.006655 0.002544 15 C -0.001282 0.000008 -0.000129 0.000047 16 H 0.000010 0.000023 -0.000002 0.000018 17 H -0.000474 0.000015 -0.000045 0.000591 18 H 0.001036 -0.000131 -0.000046 -0.000080 19 O 0.001686 -0.000306 -0.000162 -0.000092 20 H -0.000306 -0.000014 0.000036 -0.000008 21 O -0.000162 0.000036 0.466020 -0.158181 22 O -0.000092 -0.000008 -0.158181 0.849488 Mulliken charges and spin densities: 1 2 1 H 0.245131 -0.000090 2 C -1.593203 0.000037 3 H 0.261312 -0.000043 4 H 0.275271 0.000096 5 C 2.538567 0.000197 6 C -0.818656 0.001043 7 H 0.245652 0.001112 8 H 0.342194 -0.000199 9 C -0.325993 0.003310 10 H 0.169749 0.002088 11 H 0.265489 0.007506 12 C -0.204749 -0.010747 13 H 0.340277 -0.003628 14 H 0.227182 0.004586 15 C -1.396518 0.000100 16 H 0.328924 -0.000045 17 H 0.308625 0.000347 18 H 0.143822 0.000037 19 O -0.852147 0.000298 20 H 0.092421 -0.000043 21 O -0.230725 0.294927 22 O -0.362625 0.699112 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.811489 -0.000001 5 C 2.538567 0.000197 6 C -0.230810 0.001956 9 C 0.109245 0.012904 12 C 0.362710 -0.009789 15 C -0.615147 0.000439 19 O -0.759726 0.000255 21 O -0.230725 0.294927 22 O -0.362625 0.699112 Electronic spatial extent (au): = 1617.5048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6633 Y= -2.1628 Z= -0.4999 Tot= 4.2834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1142 YY= -54.6545 ZZ= -55.1119 XY= -1.3271 XZ= 1.2590 YZ= -2.4889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4873 YY= 3.9724 ZZ= 3.5149 XY= -1.3271 XZ= 1.2590 YZ= -2.4889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.7321 YYY= -1.8699 ZZZ= 4.6455 XYY= 1.7452 XXY= -8.5342 XXZ= 5.1540 XZZ= 6.1367 YZZ= -5.1722 YYZ= 5.4924 XYZ= 4.7981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1657.0852 YYYY= -297.3918 ZZZZ= -240.6759 XXXY= -20.5591 XXXZ= -4.7477 YYYX= 2.9229 YYYZ= -4.0121 ZZZX= -2.9369 ZZZY= -12.6271 XXYY= -301.4166 XXZZ= -280.5166 YYZZ= -86.4998 XXYZ= -2.2791 YYXZ= -6.8779 ZZXY= 9.0326 N-N= 4.930107755859D+02 E-N=-2.066156751331D+03 KE= 4.593199634095D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00457 -0.00163 -0.00152 2 C(13) -0.00007 -0.07784 -0.02778 -0.02596 3 H(1) 0.00001 0.06402 0.02284 0.02135 4 H(1) 0.00001 0.04892 0.01745 0.01632 5 C(13) 0.00000 0.00019 0.00007 0.00006 6 C(13) -0.00059 -0.65907 -0.23517 -0.21984 7 H(1) 0.00035 1.54837 0.55250 0.51648 8 H(1) 0.00013 0.59576 0.21258 0.19872 9 C(13) 0.00687 7.72411 2.75616 2.57649 10 H(1) -0.00002 -0.10902 -0.03890 -0.03636 11 H(1) -0.00023 -1.04399 -0.37252 -0.34824 12 C(13) -0.01087 -12.21507 -4.35864 -4.07451 13 H(1) 0.00332 14.82608 5.29031 4.94545 14 H(1) 0.00030 1.35791 0.48454 0.45295 15 C(13) 0.00003 0.03930 0.01402 0.01311 16 H(1) 0.00000 -0.00031 -0.00011 -0.00010 17 H(1) 0.00001 0.03537 0.01262 0.01180 18 H(1) 0.00000 0.01299 0.00463 0.00433 19 O(17) 0.00036 -0.22069 -0.07875 -0.07361 20 H(1) 0.00000 -0.00617 -0.00220 -0.00206 21 O(17) 0.04128 -25.02281 -8.92876 -8.34671 22 O(17) 0.03921 -23.76901 -8.48137 -7.92849 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000929 -0.000418 -0.000512 2 Atom 0.001154 -0.000601 -0.000554 3 Atom 0.000963 -0.000499 -0.000464 4 Atom 0.000901 -0.000449 -0.000452 5 Atom 0.002643 -0.001354 -0.001289 6 Atom 0.003650 -0.001711 -0.001939 7 Atom 0.001843 -0.001111 -0.000733 8 Atom 0.002005 -0.000433 -0.001572 9 Atom 0.004838 -0.013741 0.008902 10 Atom 0.008185 -0.005214 -0.002971 11 Atom 0.000764 -0.000773 0.000009 12 Atom 0.016167 -0.007371 -0.008796 13 Atom 0.013098 -0.008323 -0.004775 14 Atom 0.004336 -0.000225 -0.004112 15 Atom 0.002501 -0.001122 -0.001379 16 Atom 0.001767 -0.000882 -0.000885 17 Atom 0.003904 -0.001418 -0.002486 18 Atom 0.001445 -0.000584 -0.000861 19 Atom 0.002744 -0.001514 -0.001229 20 Atom 0.001556 -0.000894 -0.000662 21 Atom -0.744547 -0.675630 1.420178 22 Atom -1.399626 -1.183768 2.583393 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000383 -0.000049 -0.000014 2 Atom 0.000186 -0.000008 0.000004 3 Atom 0.000121 0.000255 0.000023 4 Atom 0.000006 -0.000102 0.000003 5 Atom 0.000196 -0.000122 0.000023 6 Atom 0.001781 0.001569 0.000374 7 Atom 0.001029 0.001278 0.000398 8 Atom 0.002087 0.000184 0.000085 9 Atom -0.000224 0.020071 -0.006523 10 Atom 0.001901 0.008723 -0.000754 11 Atom 0.005105 0.005158 0.005563 12 Atom 0.007871 -0.003404 -0.003545 13 Atom -0.000156 -0.011320 -0.000861 14 Atom 0.010306 -0.006739 -0.004544 15 Atom -0.000971 0.000318 -0.000060 16 Atom -0.000755 0.000880 -0.000233 17 Atom -0.002435 0.000228 -0.000080 18 Atom -0.000765 -0.000060 0.000023 19 Atom 0.000102 -0.001433 -0.000006 20 Atom 0.000643 -0.001010 -0.000245 21 Atom 0.094647 0.290510 0.657029 22 Atom 0.154820 0.594778 1.170604 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.277 -0.099 -0.092 -0.2495 0.9603 0.1251 1 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 0.0638 -0.1126 0.9916 Bcc 0.0010 0.551 0.196 0.184 0.9663 0.2553 -0.0332 Baa -0.0006 -0.083 -0.030 -0.028 -0.1046 0.9923 -0.0671 2 C(13) Bbb -0.0006 -0.074 -0.027 -0.025 -0.0024 0.0672 0.9977 Bcc 0.0012 0.158 0.056 0.053 0.9945 0.1045 -0.0046 Baa -0.0005 -0.272 -0.097 -0.091 0.0451 0.7768 -0.6281 3 H(1) Bbb -0.0005 -0.270 -0.096 -0.090 -0.1828 0.6246 0.7593 Bcc 0.0010 0.543 0.194 0.181 0.9821 0.0806 0.1702 Baa -0.0005 -0.246 -0.088 -0.082 0.0730 -0.2820 0.9566 4 H(1) Bbb -0.0004 -0.239 -0.085 -0.080 0.0173 0.9594 0.2815 Bcc 0.0009 0.485 0.173 0.162 0.9972 0.0040 -0.0749 Baa -0.0014 -0.184 -0.066 -0.061 -0.0561 0.9387 -0.3402 5 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 0.0122 0.3414 0.9398 Bcc 0.0027 0.356 0.127 0.119 0.9983 0.0486 -0.0306 Baa -0.0024 -0.321 -0.115 -0.107 -0.3468 0.4544 0.8206 6 C(13) Bbb -0.0022 -0.294 -0.105 -0.098 -0.1187 0.8465 -0.5189 Bcc 0.0046 0.615 0.220 0.205 0.9304 0.2774 0.2396 Baa -0.0014 -0.765 -0.273 -0.255 -0.3043 0.9525 0.0137 7 H(1) Bbb -0.0013 -0.670 -0.239 -0.224 -0.3431 -0.1230 0.9312 Bcc 0.0027 1.435 0.512 0.479 0.8886 0.2787 0.3643 Baa -0.0016 -0.873 -0.312 -0.291 -0.4857 0.8213 0.2992 8 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.1142 -0.2797 0.9533 Bcc 0.0032 1.714 0.611 0.572 0.8666 0.4972 0.0421 Baa -0.0180 -2.420 -0.864 -0.807 -0.4360 0.7447 0.5052 9 C(13) Bbb -0.0096 -1.290 -0.460 -0.430 0.6157 0.6563 -0.4361 Bcc 0.0277 3.711 1.324 1.238 0.6564 -0.1209 0.7447 Baa -0.0085 -4.544 -1.621 -1.516 -0.4548 0.4387 0.7751 10 H(1) Bbb -0.0045 -2.422 -0.864 -0.808 0.1525 0.8958 -0.4176 Bcc 0.0131 6.966 2.486 2.324 0.8775 0.0717 0.4742 Baa -0.0060 -3.192 -1.139 -1.065 -0.1057 0.7724 -0.6263 11 H(1) Bbb -0.0046 -2.445 -0.872 -0.816 0.7968 -0.3111 -0.5181 Bcc 0.0106 5.637 2.011 1.880 0.5950 0.5537 0.5825 Baa -0.0120 -1.609 -0.574 -0.537 -0.1211 0.7260 0.6770 12 C(13) Bbb -0.0072 -0.970 -0.346 -0.324 0.3131 -0.6192 0.7201 Bcc 0.0192 2.579 0.920 0.860 0.9420 0.2991 -0.1523 Baa -0.0106 -5.643 -2.014 -1.882 0.4059 0.3506 0.8440 13 H(1) Bbb -0.0080 -4.273 -1.525 -1.425 -0.1604 0.9365 -0.3119 Bcc 0.0186 9.917 3.539 3.308 0.8998 0.0087 -0.4363 Baa -0.0088 -4.687 -1.672 -1.563 0.6842 -0.6202 0.3837 14 H(1) Bbb -0.0071 -3.793 -1.354 -1.265 0.0134 0.5367 0.8436 Bcc 0.0159 8.480 3.026 2.829 0.7292 0.5721 -0.3756 Baa -0.0014 -0.190 -0.068 -0.063 -0.1639 -0.3595 0.9186 15 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 0.1948 0.9011 0.3874 Bcc 0.0028 0.372 0.133 0.124 0.9671 -0.2424 0.0777 Baa -0.0012 -0.614 -0.219 -0.205 -0.2716 0.0695 0.9599 16 H(1) Bbb -0.0011 -0.577 -0.206 -0.193 0.2556 0.9668 0.0023 Bcc 0.0022 1.192 0.425 0.397 0.9278 -0.2460 0.2803 Baa -0.0025 -1.331 -0.475 -0.444 -0.0531 -0.0460 0.9975 17 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 0.3595 0.9311 0.0621 Bcc 0.0049 2.592 0.925 0.865 0.9316 -0.3619 0.0329 Baa -0.0009 -0.460 -0.164 -0.154 -0.0178 -0.1320 0.9911 18 H(1) Bbb -0.0008 -0.448 -0.160 -0.149 0.3177 0.9391 0.1308 Bcc 0.0017 0.909 0.324 0.303 0.9480 -0.3172 -0.0252 Baa -0.0017 0.123 0.044 0.041 0.3070 -0.1432 0.9409 19 O(17) Bbb -0.0015 0.109 0.039 0.037 0.0243 0.9895 0.1427 Bcc 0.0032 -0.232 -0.083 -0.077 0.9514 0.0210 -0.3072 Baa -0.0011 -0.563 -0.201 -0.188 0.4111 -0.6184 0.6698 20 H(1) Bbb -0.0010 -0.560 -0.200 -0.187 0.0677 0.7534 0.6540 Bcc 0.0021 1.123 0.401 0.375 0.9091 0.2236 -0.3516 Baa -0.8659 62.658 22.358 20.901 -0.1264 0.9575 -0.2591 21 O(17) Bbb -0.7822 56.596 20.195 18.879 0.9839 0.0877 -0.1560 Bcc 1.6481 -119.255 -42.553 -39.779 0.1266 0.2747 0.9532 Baa -1.5232 110.220 39.329 36.766 0.3485 0.8869 -0.3033 22 O(17) Bbb -1.4800 107.093 38.214 35.722 0.9271 -0.3739 -0.0280 Bcc 3.0033 -217.314 -77.543 -72.488 0.1382 0.2714 0.9525 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M028\\0,2\H,-3.2070605 804,-1.3843132316,0.191267371\C,-3.0631646541,-0.3443657851,-0.1128802 799\H,-3.382131311,-0.2544643377,-1.1514158149\H,-3.7025744342,0.28748 33737,0.502778532\C,-1.6035665904,0.071849349,0.0523940843\C,-0.705551 4293,-0.9040442412,-0.7262756968\H,-1.1118764979,-1.0077193635,-1.7348 45563\H,-0.8025672765,-1.8901302285,-0.2589989677\C,0.7730890789,-0.54 40481961,-0.8542153494\H,0.8924527233,0.3964132463,-1.3928667928\H,1.2 629255758,-1.3127574764,-1.4553399647\C,1.5114545576,-0.4406944458,0.4 663462013\H,1.1824599667,0.3970121446,1.0741388673\H,1.4354559088,-1.3 602084879,1.0464632314\C,-1.4089336722,1.5122962042,-0.39659501\H,-1.5 678853227,1.6027455268,-1.4713881778\H,-0.4041981376,1.8628052175,-0.1 652836803\H,-2.1178850257,2.160518017,0.1167803396\O,-1.2626661737,0.0 557300209,1.4425366362\H,-1.5382703286,-0.7829856619,1.81529083\O,2.93 19663606,-0.2881109193,0.2319455951\O,3.2213212625,0.913746275,-0.1763 693908\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0456986\S2=0.754624 \S2-1=0.\S2A=0.750014\RMSD=3.897e-09\RMSF=2.707e-05\Dipole=-1.4308483, -0.8726208,-0.176442\Quadrupole=-5.5163378,2.8992705,2.6170673,-1.1197 895,1.0521773,-1.8275404\PG=C01 [X(C6H13O3)]\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 5 days 2 hours 23 minutes 22.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 22:31:42 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-r028-avtz.chk" ---- M028 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-3.2070605804,-1.3843132316,0.191267371 C,0,-3.0631646541,-0.3443657851,-0.1128802799 H,0,-3.382131311,-0.2544643377,-1.1514158149 H,0,-3.7025744342,0.2874833737,0.502778532 C,0,-1.6035665904,0.071849349,0.0523940843 C,0,-0.7055514293,-0.9040442412,-0.7262756968 H,0,-1.1118764979,-1.0077193635,-1.734845563 H,0,-0.8025672765,-1.8901302285,-0.2589989677 C,0,0.7730890789,-0.5440481961,-0.8542153494 H,0,0.8924527233,0.3964132463,-1.3928667928 H,0,1.2629255758,-1.3127574764,-1.4553399647 C,0,1.5114545576,-0.4406944458,0.4663462013 H,0,1.1824599667,0.3970121446,1.0741388673 H,0,1.4354559088,-1.3602084879,1.0464632314 C,0,-1.4089336722,1.5122962042,-0.39659501 H,0,-1.5678853227,1.6027455268,-1.4713881778 H,0,-0.4041981376,1.8628052175,-0.1652836803 H,0,-2.1178850257,2.160518017,0.1167803396 O,0,-1.2626661737,0.0557300209,1.4425366362 H,0,-1.5382703286,-0.7829856619,1.81529083 O,0,2.9319663606,-0.2881109193,0.2319455951 O,0,3.2213212625,0.913746275,-0.1763693908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5268 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5379 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5213 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4314 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5272 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5165 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.086 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4478 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.089 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9583 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3019 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7604 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4975 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8003 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5891 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1231 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9854 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2954 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3948 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.253 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1293 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.2129 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.4749 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.0913 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.6684 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.2705 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.9902 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.7696 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4908 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.5299 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.3318 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.4893 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6279 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.5484 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.9968 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 113.1054 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.8426 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 110.1157 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.3765 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.8514 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 104.094 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.5395 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.1074 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9454 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.4947 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6861 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9911 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6096 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.4779 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.2173 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.9953 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.4493 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.5557 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.2223 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.7777 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.1699 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.0521 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.5033 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 49.3809 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -64.7113 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 171.3601 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -73.3681 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 172.5397 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 48.611 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 169.46 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 55.3678 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -68.5608 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.8016 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.6848 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.1936 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.323 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.1905 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.3183 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.2965 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.783 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.7082 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 49.8703 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -70.2344 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 168.5371 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -61.7523 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -178.238 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 61.1927 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 60.3931 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -56.0926 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -176.662 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 175.2459 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.7602 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -61.8092 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -67.4472 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 56.5825 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 171.8091 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 56.5612 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -179.4091 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -64.1825 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 171.7981 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -64.1722 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 51.0544 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 74.8813 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -48.968 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -165.0868 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 -3.207061 -1.384313 0.191267 2 6 0 -3.063165 -0.344366 -0.112880 3 1 0 -3.382131 -0.254464 -1.151416 4 1 0 -3.702574 0.287483 0.502779 5 6 0 -1.603567 0.071849 0.052394 6 6 0 -0.705551 -0.904044 -0.726276 7 1 0 -1.111876 -1.007719 -1.734846 8 1 0 -0.802567 -1.890130 -0.258999 9 6 0 0.773089 -0.544048 -0.854215 10 1 0 0.892453 0.396413 -1.392867 11 1 0 1.262926 -1.312757 -1.455340 12 6 0 1.511455 -0.440694 0.466346 13 1 0 1.182460 0.397012 1.074139 14 1 0 1.435456 -1.360208 1.046463 15 6 0 -1.408934 1.512296 -0.396595 16 1 0 -1.567885 1.602746 -1.471388 17 1 0 -0.404198 1.862805 -0.165284 18 1 0 -2.117885 2.160518 0.116780 19 8 0 -1.262666 0.055730 1.442537 20 1 0 -1.538270 -0.782986 1.815291 21 8 0 2.931966 -0.288111 0.231946 22 8 0 3.221321 0.913746 -0.176369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093024 0.000000 3 H 1.763521 1.090128 0.000000 4 H 1.771292 1.089548 1.769958 0.000000 5 C 2.170458 1.526754 2.172310 2.157586 0.000000 6 C 2.707414 2.499567 2.786894 3.451443 1.537897 7 H 2.870807 2.622658 2.462080 3.660086 2.145100 8 H 2.498035 2.742451 3.182132 3.705718 2.141945 9 C 4.200080 3.912326 4.175888 4.750204 2.617205 10 H 4.741991 4.223035 4.330590 4.971882 2.902453 11 H 4.764159 4.631958 4.773773 5.572359 3.522382 12 C 4.819800 4.612150 5.157424 5.264757 3.183931 13 H 4.818763 4.470345 5.119864 4.919554 2.985237 14 H 4.720689 4.755376 5.409481 5.423084 3.503516 15 C 3.459652 2.502832 2.754035 2.751332 1.521302 16 H 3.791285 2.805824 2.615932 3.191261 2.160284 17 H 4.304294 3.456075 3.784623 3.715808 2.166424 18 H 3.709135 2.687144 3.006456 2.483645 2.152024 19 O 2.723980 2.412715 3.364066 2.624882 1.431422 20 H 2.404976 2.497105 3.532776 2.748237 1.960309 21 O 6.236262 6.005303 6.463950 6.664967 4.553336 22 O 6.836690 6.409496 6.776505 6.985254 4.903128 6 7 8 9 10 6 C 0.000000 7 H 1.092274 0.000000 8 H 1.095502 1.747125 0.000000 9 C 1.527201 2.131571 2.156134 0.000000 10 H 2.165445 2.471007 3.063826 1.090349 0.000000 11 H 2.138570 2.410572 2.455779 1.091881 1.749976 12 C 2.559718 3.471113 2.825188 1.516492 2.130865 13 H 2.915275 3.889427 3.308868 2.184429 2.483993 14 H 2.816842 3.787985 2.644579 2.171964 3.054653 15 C 2.538137 2.868734 3.458774 3.033017 2.744837 16 H 2.753690 2.663059 3.775683 3.235705 2.741289 17 H 2.839187 3.347274 3.775183 2.766510 2.310534 18 H 3.478070 3.805036 4.275397 4.076180 3.801741 19 O 2.436245 3.354015 2.625507 3.127156 3.577725 20 H 2.677244 3.582706 2.463677 3.539172 4.194243 21 O 3.811705 4.553984 4.093194 2.430226 2.695961 22 O 4.362005 4.989738 4.905123 2.928904 2.677896 11 12 13 14 15 11 H 0.000000 12 C 2.124885 0.000000 13 H 3.054186 1.086003 0.000000 14 H 2.508194 1.089870 1.775555 0.000000 15 C 4.029975 3.617666 3.181546 4.292348 0.000000 16 H 4.063731 4.172864 3.936737 4.913118 1.090242 17 H 3.811528 3.061828 2.490422 3.903905 1.088970 18 H 5.095595 4.478907 3.862482 5.087834 1.089201 19 O 4.080326 2.982471 2.496164 3.072722 2.350614 20 H 4.338707 3.352258 3.056808 3.125273 3.190217 21 O 2.585059 1.447784 2.058994 2.013051 4.741302 22 O 3.229303 2.274035 2.446986 3.139348 4.673973 16 17 18 19 20 16 H 0.000000 17 H 1.768533 0.000000 18 H 1.770844 1.762077 0.000000 19 O 3.313212 2.566627 2.630430 0.000000 20 H 4.061385 3.494139 3.447478 0.958304 0.000000 21 O 5.169657 3.989264 5.613381 4.379349 4.768113 22 O 5.008822 3.747696 5.490674 4.843882 5.431328 21 22 21 O 0.000000 22 O 1.301886 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 -3.215787 -1.343415 0.154209 2 6 0 -3.053994 -0.303691 -0.141595 3 1 0 -3.361019 -0.202533 -1.182691 4 1 0 -3.690599 0.333255 0.471715 5 6 0 -1.590382 0.090522 0.041194 6 6 0 -0.698446 -0.893073 -0.734768 7 1 0 -1.095879 -0.984411 -1.748062 8 1 0 -0.814265 -1.880666 -0.275016 9 6 0 0.786402 -0.553452 -0.845350 10 1 0 0.924645 0.388663 -1.376546 11 1 0 1.271358 -1.325195 -1.446545 12 6 0 1.512631 -0.469201 0.483274 13 1 0 1.189407 0.369186 1.093220 14 1 0 1.417621 -1.391259 1.056510 15 6 0 -1.370676 1.530905 -0.396284 16 1 0 -1.517333 1.630556 -1.472011 17 1 0 -0.363467 1.865502 -0.152502 18 1 0 -2.075533 2.185877 0.114154 19 8 0 -1.263969 0.060553 1.434580 20 1 0 -1.555284 -0.776522 1.798980 21 8 0 2.937493 -0.335448 0.264281 22 8 0 3.248092 0.864757 -0.133141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3242636 0.7656804 0.7537062 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 493.0261963692 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 = 493.0107755859 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r028-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 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045698564 A.U. after 2 cycles NFock= 2 Conv=0.52D-09 -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 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 0.12114990D+03 **** Warning!!: The largest beta MO coefficient is 0.12098958D+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= 6.77D+01 1.44D+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= 1.09D+01 4.77D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.01D-01 1.42D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-02 1.14D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-04 9.80D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.29D-06 8.78D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.39D-08 1.63D-05. 34 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-10 1.01D-06. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.38D-12 8.25D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.64D-14 8.18D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.48D-15 4.89D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 5.03D-15 5.92D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 3.11D-15 5.79D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 3.20D-15 3.64D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 3.91D-15 3.62D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 3.04D-15 3.11D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 5.65D-15 4.25D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 2.76D-15 2.92D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 9.74D-15 5.98D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 2.62D-15 3.43D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 4.78D-15 4.93D-09. 3 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 5.46D-15 3.85D-09. 3 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 7.37D-15 4.98D-09. 1 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 2.56D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 542 with 69 vectors. Isotropic polarizability for W= 0.000000 88.80 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 -- -19.36692 -19.31442 -19.25960 -10.35534 -10.34227 Alpha occ. eigenvalues -- -10.29657 -10.29576 -10.28468 -10.27811 -1.30096 Alpha occ. eigenvalues -- -1.13773 -0.98145 -0.91682 -0.86522 -0.80258 Alpha occ. eigenvalues -- -0.78018 -0.71437 -0.67241 -0.61315 -0.60596 Alpha occ. eigenvalues -- -0.59249 -0.57839 -0.56255 -0.55218 -0.51697 Alpha occ. eigenvalues -- -0.50910 -0.49256 -0.47551 -0.46383 -0.46036 Alpha occ. eigenvalues -- -0.45128 -0.44115 -0.43243 -0.41038 -0.36980 Alpha occ. eigenvalues -- -0.35931 -0.35518 Alpha virt. eigenvalues -- 0.02321 0.03463 0.03515 0.04089 0.05282 Alpha virt. eigenvalues -- 0.05382 0.05493 0.05827 0.06234 0.07700 Alpha virt. eigenvalues -- 0.07785 0.08043 0.08761 0.09805 0.10685 Alpha virt. eigenvalues -- 0.11041 0.11176 0.11540 0.12039 0.12314 Alpha virt. eigenvalues -- 0.13001 0.13685 0.13757 0.14114 0.14304 Alpha virt. eigenvalues -- 0.14610 0.14996 0.15378 0.15676 0.15932 Alpha virt. eigenvalues -- 0.16774 0.17152 0.17856 0.18961 0.19364 Alpha virt. eigenvalues -- 0.19440 0.20291 0.20661 0.21479 0.21935 Alpha virt. eigenvalues -- 0.22351 0.22770 0.23265 0.23533 0.23776 Alpha virt. eigenvalues -- 0.24149 0.24763 0.25140 0.25611 0.25679 Alpha virt. eigenvalues -- 0.26437 0.26788 0.27338 0.27849 0.28567 Alpha virt. eigenvalues -- 0.28671 0.29049 0.29685 0.29785 0.30640 Alpha virt. eigenvalues -- 0.30998 0.31610 0.31961 0.32572 0.33414 Alpha virt. eigenvalues -- 0.33835 0.34137 0.34669 0.35376 0.35690 Alpha virt. eigenvalues -- 0.36057 0.36753 0.36967 0.37108 0.37828 Alpha virt. eigenvalues -- 0.38214 0.38815 0.39174 0.39420 0.39656 Alpha virt. eigenvalues -- 0.39923 0.40389 0.40916 0.41410 0.41456 Alpha virt. eigenvalues -- 0.42493 0.42922 0.43568 0.44044 0.44356 Alpha virt. eigenvalues -- 0.45242 0.45687 0.45947 0.46321 0.46625 Alpha virt. eigenvalues -- 0.47061 0.47334 0.47901 0.48162 0.48629 Alpha virt. eigenvalues -- 0.49392 0.49814 0.50855 0.51170 0.51626 Alpha virt. eigenvalues -- 0.52344 0.52958 0.53052 0.53459 0.53830 Alpha virt. eigenvalues -- 0.54320 0.54860 0.55123 0.55630 0.56086 Alpha virt. eigenvalues -- 0.56924 0.57400 0.57960 0.58654 0.59126 Alpha virt. eigenvalues -- 0.59720 0.60088 0.60234 0.60738 0.61809 Alpha virt. eigenvalues -- 0.62365 0.62651 0.63167 0.63397 0.64253 Alpha virt. eigenvalues -- 0.65007 0.65510 0.66044 0.66984 0.68231 Alpha virt. eigenvalues -- 0.68435 0.69820 0.70538 0.70914 0.71767 Alpha virt. eigenvalues -- 0.72564 0.73227 0.73791 0.74456 0.75458 Alpha virt. eigenvalues -- 0.75606 0.76108 0.76496 0.76957 0.77272 Alpha virt. eigenvalues -- 0.77985 0.78686 0.80266 0.80362 0.81091 Alpha virt. eigenvalues -- 0.81527 0.82599 0.82912 0.83533 0.83996 Alpha virt. eigenvalues -- 0.84539 0.84744 0.85556 0.86000 0.86542 Alpha virt. eigenvalues -- 0.86963 0.87992 0.88397 0.88850 0.89385 Alpha virt. eigenvalues -- 0.90061 0.90714 0.91464 0.91540 0.91952 Alpha virt. eigenvalues -- 0.93258 0.93369 0.93759 0.94722 0.94825 Alpha virt. eigenvalues -- 0.95396 0.95525 0.96355 0.96922 0.97320 Alpha virt. eigenvalues -- 0.98200 0.99065 0.99434 1.00331 1.00415 Alpha virt. eigenvalues -- 1.01595 1.01968 1.02756 1.03206 1.03846 Alpha virt. eigenvalues -- 1.04177 1.05645 1.05764 1.06796 1.07839 Alpha virt. eigenvalues -- 1.08213 1.08489 1.09735 1.10012 1.10898 Alpha virt. eigenvalues -- 1.11602 1.11907 1.12407 1.13421 1.13498 Alpha virt. eigenvalues -- 1.13914 1.15141 1.15383 1.15787 1.16876 Alpha virt. eigenvalues -- 1.17599 1.18806 1.20025 1.20376 1.20921 Alpha virt. eigenvalues -- 1.21698 1.22511 1.22653 1.23722 1.24835 Alpha virt. eigenvalues -- 1.25659 1.25911 1.27079 1.27112 1.28106 Alpha virt. eigenvalues -- 1.28763 1.28927 1.29642 1.30395 1.31477 Alpha virt. eigenvalues -- 1.32775 1.33234 1.34097 1.34163 1.35385 Alpha virt. eigenvalues -- 1.36023 1.36858 1.37769 1.38323 1.38922 Alpha virt. eigenvalues -- 1.39464 1.40865 1.42349 1.42468 1.43261 Alpha virt. eigenvalues -- 1.44105 1.44695 1.45273 1.46332 1.46768 Alpha virt. eigenvalues -- 1.47505 1.48389 1.48868 1.49790 1.50873 Alpha virt. eigenvalues -- 1.51467 1.51713 1.52469 1.53119 1.54085 Alpha virt. eigenvalues -- 1.55258 1.55925 1.56641 1.57275 1.57845 Alpha virt. eigenvalues -- 1.58099 1.58570 1.59671 1.60069 1.60712 Alpha virt. eigenvalues -- 1.61421 1.61972 1.62347 1.63229 1.63288 Alpha virt. eigenvalues -- 1.64280 1.64865 1.65141 1.66243 1.67138 Alpha virt. eigenvalues -- 1.67435 1.68330 1.68773 1.69547 1.70288 Alpha virt. eigenvalues -- 1.70962 1.71205 1.71695 1.72361 1.73689 Alpha virt. eigenvalues -- 1.74409 1.74696 1.75667 1.76395 1.77088 Alpha virt. eigenvalues -- 1.77578 1.78910 1.80173 1.80437 1.80761 Alpha virt. eigenvalues -- 1.81382 1.82531 1.83272 1.84648 1.85502 Alpha virt. eigenvalues -- 1.85777 1.87035 1.87219 1.88536 1.88994 Alpha virt. eigenvalues -- 1.89317 1.91123 1.91610 1.92626 1.93538 Alpha virt. eigenvalues -- 1.94182 1.94832 1.95999 1.96698 1.97426 Alpha virt. eigenvalues -- 1.97807 1.98423 1.99837 2.01218 2.01783 Alpha virt. eigenvalues -- 2.02700 2.03160 2.03821 2.04510 2.05185 Alpha virt. eigenvalues -- 2.07145 2.08476 2.09243 2.09464 2.11285 Alpha virt. eigenvalues -- 2.11913 2.13155 2.13654 2.14319 2.16267 Alpha virt. eigenvalues -- 2.16507 2.16858 2.17885 2.19075 2.19318 Alpha virt. eigenvalues -- 2.20425 2.21924 2.22360 2.23098 2.23465 Alpha virt. eigenvalues -- 2.23882 2.25584 2.26393 2.27715 2.29472 Alpha virt. eigenvalues -- 2.30138 2.31332 2.31766 2.32248 2.33641 Alpha virt. eigenvalues -- 2.34941 2.35022 2.36323 2.37243 2.38631 Alpha virt. eigenvalues -- 2.40046 2.42137 2.43322 2.44602 2.46796 Alpha virt. eigenvalues -- 2.47621 2.49833 2.50939 2.52470 2.52964 Alpha virt. eigenvalues -- 2.56674 2.57447 2.58659 2.59365 2.61370 Alpha virt. eigenvalues -- 2.63107 2.63952 2.68322 2.68657 2.70531 Alpha virt. eigenvalues -- 2.71942 2.73589 2.76873 2.77453 2.80849 Alpha virt. eigenvalues -- 2.82434 2.83537 2.84436 2.87834 2.88899 Alpha virt. eigenvalues -- 2.91697 2.92969 2.93750 2.97119 2.98502 Alpha virt. eigenvalues -- 3.01081 3.02809 3.05343 3.06961 3.07915 Alpha virt. eigenvalues -- 3.10841 3.12408 3.15196 3.18128 3.19964 Alpha virt. eigenvalues -- 3.23309 3.23891 3.27676 3.29351 3.30100 Alpha virt. eigenvalues -- 3.31109 3.31949 3.34145 3.34880 3.35613 Alpha virt. eigenvalues -- 3.37556 3.37972 3.38627 3.39889 3.42585 Alpha virt. eigenvalues -- 3.43004 3.43641 3.47058 3.47619 3.49283 Alpha virt. eigenvalues -- 3.49912 3.51563 3.52816 3.54125 3.55074 Alpha virt. eigenvalues -- 3.56009 3.56984 3.57903 3.58394 3.58671 Alpha virt. eigenvalues -- 3.61256 3.61668 3.61995 3.62462 3.63913 Alpha virt. eigenvalues -- 3.65519 3.67027 3.67699 3.69218 3.69860 Alpha virt. eigenvalues -- 3.71917 3.72465 3.73347 3.74651 3.75775 Alpha virt. eigenvalues -- 3.75878 3.76893 3.78823 3.79372 3.79730 Alpha virt. eigenvalues -- 3.80991 3.81847 3.82849 3.83900 3.85784 Alpha virt. eigenvalues -- 3.86926 3.87697 3.88797 3.90745 3.91338 Alpha virt. eigenvalues -- 3.92515 3.93990 3.94455 3.96322 3.97124 Alpha virt. eigenvalues -- 3.97679 4.00156 4.01012 4.01850 4.02718 Alpha virt. eigenvalues -- 4.03716 4.04424 4.06131 4.06740 4.08126 Alpha virt. eigenvalues -- 4.11109 4.11219 4.11751 4.12676 4.13768 Alpha virt. eigenvalues -- 4.15132 4.16487 4.16820 4.19002 4.20400 Alpha virt. eigenvalues -- 4.22156 4.23556 4.25085 4.25991 4.26656 Alpha virt. eigenvalues -- 4.29619 4.31351 4.32171 4.33398 4.34816 Alpha virt. eigenvalues -- 4.35433 4.37187 4.38125 4.41293 4.41872 Alpha virt. eigenvalues -- 4.43972 4.44197 4.44585 4.45761 4.47190 Alpha virt. eigenvalues -- 4.49260 4.50025 4.52644 4.53768 4.54525 Alpha virt. eigenvalues -- 4.55254 4.57044 4.58629 4.59779 4.61058 Alpha virt. eigenvalues -- 4.61487 4.62339 4.64889 4.65792 4.67153 Alpha virt. eigenvalues -- 4.68875 4.69377 4.71094 4.72848 4.74172 Alpha virt. eigenvalues -- 4.75363 4.76626 4.78643 4.79030 4.81619 Alpha virt. eigenvalues -- 4.82617 4.85040 4.86484 4.87369 4.88946 Alpha virt. eigenvalues -- 4.90618 4.91958 4.93458 4.94354 4.96147 Alpha virt. eigenvalues -- 4.97387 4.97607 5.01207 5.02295 5.04461 Alpha virt. eigenvalues -- 5.06527 5.07248 5.08569 5.10118 5.10964 Alpha virt. eigenvalues -- 5.12272 5.12580 5.15008 5.16798 5.17866 Alpha virt. eigenvalues -- 5.18581 5.20096 5.20952 5.23235 5.24146 Alpha virt. eigenvalues -- 5.25826 5.26451 5.27275 5.27624 5.31174 Alpha virt. eigenvalues -- 5.32351 5.34675 5.36705 5.38387 5.39167 Alpha virt. eigenvalues -- 5.40478 5.41407 5.44010 5.46195 5.46275 Alpha virt. eigenvalues -- 5.47836 5.49023 5.51563 5.53005 5.55874 Alpha virt. eigenvalues -- 5.58007 5.60443 5.63120 5.63652 5.65609 Alpha virt. eigenvalues -- 5.67568 5.70197 5.70753 5.78783 5.80532 Alpha virt. eigenvalues -- 5.82791 5.85396 5.87291 5.89468 5.90196 Alpha virt. eigenvalues -- 5.90793 5.92340 5.95241 5.98745 6.00131 Alpha virt. eigenvalues -- 6.01705 6.02653 6.05638 6.08521 6.10584 Alpha virt. eigenvalues -- 6.14047 6.16272 6.20463 6.21201 6.22023 Alpha virt. eigenvalues -- 6.27936 6.35523 6.38972 6.46056 6.46590 Alpha virt. eigenvalues -- 6.50294 6.54980 6.58288 6.59908 6.60277 Alpha virt. eigenvalues -- 6.62709 6.64501 6.66731 6.69184 6.72410 Alpha virt. eigenvalues -- 6.73924 6.76392 6.77068 6.78081 6.79297 Alpha virt. eigenvalues -- 6.87533 6.89891 6.92834 6.96213 7.05412 Alpha virt. eigenvalues -- 7.06093 7.11253 7.18581 7.19905 7.24174 Alpha virt. eigenvalues -- 7.25162 7.27655 7.34817 7.39182 7.44772 Alpha virt. eigenvalues -- 7.54996 7.68794 7.79465 7.93037 7.97755 Alpha virt. eigenvalues -- 8.26035 8.39216 13.37632 14.78347 16.94296 Alpha virt. eigenvalues -- 17.39412 17.58904 17.78859 18.30346 18.59371 Alpha virt. eigenvalues -- 19.45282 Beta occ. eigenvalues -- -19.35793 -19.29769 -19.25960 -10.35534 -10.34260 Beta occ. eigenvalues -- -10.29658 -10.29546 -10.28468 -10.27811 -1.27257 Beta occ. eigenvalues -- -1.13772 -0.95355 -0.91280 -0.85936 -0.80251 Beta occ. eigenvalues -- -0.77309 -0.70935 -0.67126 -0.60276 -0.59625 Beta occ. eigenvalues -- -0.58101 -0.56445 -0.55581 -0.53397 -0.50850 Beta occ. eigenvalues -- -0.49923 -0.48811 -0.47427 -0.46017 -0.45766 Beta occ. eigenvalues -- -0.44194 -0.43407 -0.42553 -0.40972 -0.36597 Beta occ. eigenvalues -- -0.34204 Beta virt. eigenvalues -- -0.02456 0.02329 0.03473 0.03527 0.04116 Beta virt. eigenvalues -- 0.05289 0.05398 0.05491 0.05898 0.06321 Beta virt. eigenvalues -- 0.07713 0.07833 0.08154 0.08816 0.09827 Beta virt. eigenvalues -- 0.10692 0.11067 0.11187 0.11546 0.12079 Beta virt. eigenvalues -- 0.12361 0.13021 0.13713 0.13760 0.14244 Beta virt. eigenvalues -- 0.14362 0.14645 0.15070 0.15386 0.15695 Beta virt. eigenvalues -- 0.16158 0.16833 0.17177 0.17870 0.19089 Beta virt. eigenvalues -- 0.19434 0.19561 0.20407 0.20694 0.21591 Beta virt. eigenvalues -- 0.21976 0.22318 0.22801 0.23314 0.23783 Beta virt. eigenvalues -- 0.23983 0.24195 0.25028 0.25233 0.25706 Beta virt. eigenvalues -- 0.26057 0.26707 0.26949 0.27357 0.27870 Beta virt. eigenvalues -- 0.28614 0.28785 0.29160 0.29784 0.29880 Beta virt. eigenvalues -- 0.30697 0.31018 0.31823 0.31978 0.32672 Beta virt. eigenvalues -- 0.33482 0.33868 0.34179 0.34705 0.35411 Beta virt. eigenvalues -- 0.35747 0.36093 0.36795 0.36982 0.37122 Beta virt. eigenvalues -- 0.37844 0.38259 0.38901 0.39185 0.39434 Beta virt. eigenvalues -- 0.39667 0.39934 0.40458 0.40946 0.41418 Beta virt. eigenvalues -- 0.41483 0.42553 0.42957 0.43588 0.44072 Beta virt. eigenvalues -- 0.44418 0.45256 0.45720 0.45967 0.46373 Beta virt. eigenvalues -- 0.46688 0.47086 0.47348 0.47954 0.48186 Beta virt. eigenvalues -- 0.48679 0.49410 0.49819 0.50868 0.51193 Beta virt. eigenvalues -- 0.51644 0.52365 0.53026 0.53082 0.53503 Beta virt. eigenvalues -- 0.53839 0.54339 0.54856 0.55151 0.55645 Beta virt. eigenvalues -- 0.56104 0.56949 0.57450 0.57988 0.58655 Beta virt. eigenvalues -- 0.59180 0.59740 0.60150 0.60254 0.60779 Beta virt. eigenvalues -- 0.61880 0.62442 0.62680 0.63206 0.63426 Beta virt. eigenvalues -- 0.64309 0.65060 0.65501 0.66142 0.67075 Beta virt. eigenvalues -- 0.68291 0.68472 0.69917 0.70575 0.70976 Beta virt. eigenvalues -- 0.71813 0.72594 0.73245 0.73898 0.74492 Beta virt. eigenvalues -- 0.75531 0.75696 0.76231 0.76556 0.76985 Beta virt. eigenvalues -- 0.77348 0.78151 0.78755 0.80394 0.80642 Beta virt. eigenvalues -- 0.81180 0.81575 0.82868 0.82983 0.83594 Beta virt. eigenvalues -- 0.84126 0.84632 0.84822 0.85753 0.86044 Beta virt. eigenvalues -- 0.86600 0.86998 0.88022 0.88433 0.88898 Beta virt. eigenvalues -- 0.89453 0.90218 0.90804 0.91516 0.91595 Beta virt. eigenvalues -- 0.92063 0.93356 0.93449 0.93834 0.94756 Beta virt. eigenvalues -- 0.94885 0.95513 0.95716 0.96412 0.96978 Beta virt. eigenvalues -- 0.97343 0.98296 0.99087 0.99488 1.00365 Beta virt. eigenvalues -- 1.00485 1.01667 1.01996 1.02797 1.03306 Beta virt. eigenvalues -- 1.03941 1.04262 1.05720 1.05911 1.06925 Beta virt. eigenvalues -- 1.07880 1.08272 1.08592 1.09795 1.10126 Beta virt. eigenvalues -- 1.10935 1.11672 1.12035 1.12463 1.13507 Beta virt. eigenvalues -- 1.13543 1.14078 1.15216 1.15554 1.15814 Beta virt. eigenvalues -- 1.16939 1.17613 1.18861 1.20063 1.20393 Beta virt. eigenvalues -- 1.20938 1.21727 1.22541 1.22685 1.23770 Beta virt. eigenvalues -- 1.24849 1.25762 1.25948 1.27126 1.27194 Beta virt. eigenvalues -- 1.28114 1.28779 1.28940 1.29737 1.30421 Beta virt. eigenvalues -- 1.31568 1.32834 1.33277 1.34169 1.34255 Beta virt. eigenvalues -- 1.35462 1.36146 1.36907 1.37860 1.38401 Beta virt. eigenvalues -- 1.39047 1.39546 1.40928 1.42388 1.42513 Beta virt. eigenvalues -- 1.43298 1.44235 1.44741 1.45315 1.46357 Beta virt. eigenvalues -- 1.46846 1.47535 1.48457 1.48893 1.49857 Beta virt. eigenvalues -- 1.50900 1.51544 1.51903 1.52603 1.53199 Beta virt. eigenvalues -- 1.54169 1.55330 1.55999 1.56712 1.57315 Beta virt. eigenvalues -- 1.57900 1.58217 1.58623 1.59718 1.60095 Beta virt. eigenvalues -- 1.60732 1.61477 1.61993 1.62440 1.63277 Beta virt. eigenvalues -- 1.63309 1.64325 1.64903 1.65172 1.66306 Beta virt. eigenvalues -- 1.67182 1.67515 1.68358 1.68816 1.69594 Beta virt. eigenvalues -- 1.70326 1.71003 1.71273 1.71758 1.72418 Beta virt. eigenvalues -- 1.73749 1.74485 1.74724 1.75743 1.76455 Beta virt. eigenvalues -- 1.77306 1.77626 1.79008 1.80220 1.80468 Beta virt. eigenvalues -- 1.80811 1.81414 1.82618 1.83327 1.84723 Beta virt. eigenvalues -- 1.85544 1.85929 1.87089 1.87264 1.88704 Beta virt. eigenvalues -- 1.89020 1.89484 1.91300 1.91654 1.92683 Beta virt. eigenvalues -- 1.93760 1.94323 1.94988 1.96120 1.96873 Beta virt. eigenvalues -- 1.97505 1.97931 1.98686 1.99959 2.01495 Beta virt. eigenvalues -- 2.01887 2.03069 2.03435 2.03965 2.04582 Beta virt. eigenvalues -- 2.05250 2.07187 2.08543 2.09440 2.09756 Beta virt. eigenvalues -- 2.11695 2.12101 2.13337 2.14037 2.14786 Beta virt. eigenvalues -- 2.16452 2.16825 2.17045 2.18430 2.19306 Beta virt. eigenvalues -- 2.20431 2.20548 2.22172 2.22450 2.23271 Beta virt. eigenvalues -- 2.23717 2.24307 2.25863 2.26731 2.28359 Beta virt. eigenvalues -- 2.29704 2.30209 2.31604 2.31936 2.32401 Beta virt. eigenvalues -- 2.33929 2.35187 2.35538 2.36655 2.37502 Beta virt. eigenvalues -- 2.38957 2.40278 2.42286 2.43459 2.44741 Beta virt. eigenvalues -- 2.46936 2.47784 2.49991 2.51194 2.52847 Beta virt. eigenvalues -- 2.53114 2.56917 2.57742 2.58815 2.59622 Beta virt. eigenvalues -- 2.61702 2.63298 2.64086 2.68526 2.68806 Beta virt. eigenvalues -- 2.70708 2.72006 2.73808 2.77391 2.77775 Beta virt. eigenvalues -- 2.81067 2.82766 2.83650 2.84692 2.88204 Beta virt. eigenvalues -- 2.89303 2.91810 2.93500 2.93859 2.97415 Beta virt. eigenvalues -- 2.98620 3.01358 3.03317 3.05501 3.07059 Beta virt. eigenvalues -- 3.08010 3.10987 3.12486 3.15224 3.19105 Beta virt. eigenvalues -- 3.20940 3.23498 3.23992 3.27762 3.29510 Beta virt. eigenvalues -- 3.30320 3.31255 3.32052 3.34249 3.34915 Beta virt. eigenvalues -- 3.35666 3.37899 3.38003 3.38874 3.40013 Beta virt. eigenvalues -- 3.42727 3.43212 3.43752 3.47122 3.47659 Beta virt. eigenvalues -- 3.49374 3.50063 3.51626 3.52847 3.54151 Beta virt. eigenvalues -- 3.55223 3.56040 3.57008 3.57930 3.58433 Beta virt. eigenvalues -- 3.58687 3.61264 3.61760 3.62017 3.62506 Beta virt. eigenvalues -- 3.63939 3.65563 3.67056 3.67753 3.69279 Beta virt. eigenvalues -- 3.69877 3.71965 3.72487 3.73389 3.74687 Beta virt. eigenvalues -- 3.75797 3.75929 3.76969 3.78885 3.79427 Beta virt. eigenvalues -- 3.79831 3.81022 3.81919 3.82887 3.83951 Beta virt. eigenvalues -- 3.85814 3.86970 3.87750 3.88847 3.90786 Beta virt. eigenvalues -- 3.91350 3.92538 3.94058 3.94485 3.96367 Beta virt. eigenvalues -- 3.97158 3.97738 4.00336 4.01050 4.01908 Beta virt. eigenvalues -- 4.02742 4.03783 4.04559 4.06167 4.06790 Beta virt. eigenvalues -- 4.08144 4.11166 4.11328 4.11810 4.12819 Beta virt. eigenvalues -- 4.13808 4.15193 4.16652 4.16849 4.19080 Beta virt. eigenvalues -- 4.20496 4.22240 4.23688 4.25200 4.26089 Beta virt. eigenvalues -- 4.27000 4.29682 4.31408 4.32608 4.34179 Beta virt. eigenvalues -- 4.35243 4.36235 4.37362 4.38295 4.41403 Beta virt. eigenvalues -- 4.42142 4.44097 4.44601 4.45116 4.46584 Beta virt. eigenvalues -- 4.47404 4.49456 4.50114 4.52909 4.53867 Beta virt. eigenvalues -- 4.54629 4.55404 4.57257 4.58824 4.59957 Beta virt. eigenvalues -- 4.61239 4.61897 4.62670 4.64936 4.65810 Beta virt. eigenvalues -- 4.67400 4.69205 4.69530 4.71328 4.72886 Beta virt. eigenvalues -- 4.74313 4.75534 4.76719 4.78776 4.79363 Beta virt. eigenvalues -- 4.81877 4.82750 4.85119 4.86593 4.87724 Beta virt. eigenvalues -- 4.88976 4.90717 4.92038 4.93515 4.94419 Beta virt. eigenvalues -- 4.96192 4.97457 4.97640 5.01277 5.02350 Beta virt. eigenvalues -- 5.04561 5.06562 5.07361 5.08596 5.10223 Beta virt. eigenvalues -- 5.11017 5.12420 5.12634 5.15048 5.16842 Beta virt. eigenvalues -- 5.17897 5.18628 5.20147 5.20996 5.23262 Beta virt. eigenvalues -- 5.24167 5.25853 5.26499 5.27310 5.27718 Beta virt. eigenvalues -- 5.31230 5.32408 5.34715 5.36730 5.38416 Beta virt. eigenvalues -- 5.39195 5.40511 5.41452 5.44044 5.46229 Beta virt. eigenvalues -- 5.46337 5.47874 5.49072 5.51624 5.53057 Beta virt. eigenvalues -- 5.55908 5.58156 5.60454 5.63150 5.63802 Beta virt. eigenvalues -- 5.65637 5.67618 5.70245 5.71351 5.78852 Beta virt. eigenvalues -- 5.81018 5.82829 5.85522 5.87426 5.90237 Beta virt. eigenvalues -- 5.90921 5.91288 5.92747 5.95551 5.98930 Beta virt. eigenvalues -- 6.00436 6.02063 6.02891 6.06104 6.08998 Beta virt. eigenvalues -- 6.10812 6.14578 6.16557 6.21870 6.23607 Beta virt. eigenvalues -- 6.24828 6.31219 6.36012 6.39430 6.47936 Beta virt. eigenvalues -- 6.49157 6.50566 6.55652 6.58345 6.60175 Beta virt. eigenvalues -- 6.61826 6.64573 6.64764 6.67028 6.70839 Beta virt. eigenvalues -- 6.72545 6.74381 6.77122 6.77948 6.83253 Beta virt. eigenvalues -- 6.83985 6.87937 6.91419 6.95848 6.99505 Beta virt. eigenvalues -- 7.05445 7.06124 7.15468 7.19832 7.20463 Beta virt. eigenvalues -- 7.25643 7.27239 7.28129 7.36142 7.39388 Beta virt. eigenvalues -- 7.47688 7.55021 7.68869 7.80404 7.94180 Beta virt. eigenvalues -- 7.97896 8.27082 8.39219 13.40567 14.79773 Beta virt. eigenvalues -- 16.94304 17.39435 17.58912 17.78856 18.30348 Beta virt. eigenvalues -- 18.59370 19.45286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369696 0.467302 0.017124 0.001766 -0.056869 -0.015510 2 C 0.467302 7.230150 0.502566 0.443711 -0.552774 -0.051765 3 H 0.017124 0.502566 0.358451 0.006346 -0.060980 -0.027781 4 H 0.001766 0.443711 0.006346 0.370159 -0.022622 0.005177 5 C -0.056869 -0.552774 -0.060980 -0.022622 5.795235 -0.114646 6 C -0.015510 -0.051765 -0.027781 0.005177 -0.114646 6.379712 7 H -0.014882 -0.048559 -0.018309 0.000707 -0.029654 0.400929 8 H -0.029549 -0.162987 -0.013330 -0.005739 -0.110959 0.406921 9 C 0.005757 0.017325 0.007282 -0.002851 0.083580 -0.106614 10 H 0.000101 -0.004635 0.000107 -0.000596 -0.006201 0.012155 11 H 0.001423 0.017450 0.002282 0.000511 -0.005979 -0.243684 12 C 0.000861 -0.013405 -0.001182 0.000944 0.016689 0.074601 13 H -0.000846 0.000121 0.000787 0.000400 0.013511 -0.042471 14 H -0.000049 0.000472 -0.000235 0.000108 -0.017966 0.029722 15 C -0.003771 -0.193829 -0.019684 -0.052022 -0.682692 -0.004564 16 H -0.003861 -0.048355 -0.005791 -0.004495 -0.053583 -0.008377 17 H 0.001389 0.034182 0.005173 -0.003809 -0.059208 -0.072853 18 H 0.000712 -0.059369 -0.011370 -0.009758 -0.101553 0.030983 19 O 0.009655 0.043897 -0.000164 -0.007575 -0.589387 0.084322 20 H 0.004454 -0.028937 -0.002522 0.004322 0.030945 0.045509 21 O 0.000103 0.000871 -0.000009 0.000010 -0.004053 0.015815 22 O -0.000136 -0.000227 -0.000073 0.000034 -0.009402 0.021073 7 8 9 10 11 12 1 H -0.014882 -0.029549 0.005757 0.000101 0.001423 0.000861 2 C -0.048559 -0.162987 0.017325 -0.004635 0.017450 -0.013405 3 H -0.018309 -0.013330 0.007282 0.000107 0.002282 -0.001182 4 H 0.000707 -0.005739 -0.002851 -0.000596 0.000511 0.000944 5 C -0.029654 -0.110959 0.083580 -0.006201 -0.005979 0.016689 6 C 0.400929 0.406921 -0.106614 0.012155 -0.243684 0.074601 7 H 0.707447 0.007112 -0.164123 -0.009493 -0.086405 0.001037 8 H 0.007112 0.671578 -0.126346 0.003788 -0.057539 -0.009566 9 C -0.164123 -0.126346 5.873326 0.380628 0.473094 -0.096241 10 H -0.009493 0.003788 0.380628 0.508736 -0.062272 0.061671 11 H -0.086405 -0.057539 0.473094 -0.062272 0.851444 -0.120436 12 C 0.001037 -0.009566 -0.096241 0.061671 -0.120436 5.908126 13 H -0.000448 0.010310 0.041742 -0.032602 0.011912 0.280332 14 H 0.002748 -0.031175 -0.029911 0.010944 -0.027508 0.320094 15 C -0.004073 0.072855 -0.024837 0.000503 0.005738 -0.040232 16 H 0.009718 0.010917 -0.003636 -0.002635 -0.002296 -0.000558 17 H -0.006295 -0.001720 0.006272 -0.013161 0.001871 -0.001094 18 H 0.003288 0.003662 0.002710 0.005927 -0.000826 -0.000364 19 O 0.003983 0.008873 -0.036872 -0.004210 0.002588 -0.022934 20 H -0.004999 0.007482 0.002521 0.000324 -0.000459 0.011421 21 O 0.000922 0.004283 0.011510 0.004716 -0.008468 -0.101105 22 O 0.003699 -0.001063 0.011679 -0.023543 -0.017930 -0.063910 13 14 15 16 17 18 1 H -0.000846 -0.000049 -0.003771 -0.003861 0.001389 0.000712 2 C 0.000121 0.000472 -0.193829 -0.048355 0.034182 -0.059369 3 H 0.000787 -0.000235 -0.019684 -0.005791 0.005173 -0.011370 4 H 0.000400 0.000108 -0.052022 -0.004495 -0.003809 -0.009758 5 C 0.013511 -0.017966 -0.682692 -0.053583 -0.059208 -0.101553 6 C -0.042471 0.029722 -0.004564 -0.008377 -0.072853 0.030983 7 H -0.000448 0.002748 -0.004073 0.009718 -0.006295 0.003288 8 H 0.010310 -0.031175 0.072855 0.010917 -0.001720 0.003662 9 C 0.041742 -0.029911 -0.024837 -0.003636 0.006272 0.002710 10 H -0.032602 0.010944 0.000503 -0.002635 -0.013161 0.005927 11 H 0.011912 -0.027508 0.005738 -0.002296 0.001871 -0.000826 12 C 0.280332 0.320094 -0.040232 -0.000558 -0.001094 -0.000364 13 H 0.527268 -0.114759 -0.007871 -0.000664 0.004988 -0.006426 14 H -0.114759 0.557339 -0.004644 0.000435 -0.000827 0.000563 15 C -0.007871 -0.004644 6.975463 0.432757 0.342661 0.565008 16 H -0.000664 0.000435 0.432757 0.342157 -0.009875 0.019389 17 H 0.004988 -0.000827 0.342661 -0.009875 0.486591 -0.071561 18 H -0.006426 0.000563 0.565008 0.019389 -0.071561 0.505992 19 O 0.030847 0.007725 0.052659 -0.003399 0.056706 -0.025583 20 H -0.002966 -0.001539 -0.018589 0.001584 -0.009585 0.004142 21 O -0.051226 0.064425 0.006336 0.000661 -0.003592 -0.000172 22 O -0.002215 0.006858 -0.000653 0.000984 0.005122 0.000784 19 20 21 22 1 H 0.009655 0.004454 0.000103 -0.000136 2 C 0.043897 -0.028937 0.000871 -0.000227 3 H -0.000164 -0.002522 -0.000009 -0.000073 4 H -0.007575 0.004322 0.000010 0.000034 5 C -0.589387 0.030945 -0.004053 -0.009402 6 C 0.084322 0.045509 0.015815 0.021073 7 H 0.003983 -0.004999 0.000922 0.003699 8 H 0.008873 0.007482 0.004283 -0.001063 9 C -0.036872 0.002521 0.011510 0.011679 10 H -0.004210 0.000324 0.004716 -0.023543 11 H 0.002588 -0.000459 -0.008468 -0.017930 12 C -0.022934 0.011421 -0.101105 -0.063910 13 H 0.030847 -0.002966 -0.051226 -0.002215 14 H 0.007725 -0.001539 0.064425 0.006858 15 C 0.052659 -0.018589 0.006336 -0.000653 16 H -0.003399 0.001584 0.000661 0.000984 17 H 0.056706 -0.009585 -0.003592 0.005122 18 H -0.025583 0.004142 -0.000172 0.000784 19 O 9.190223 0.049834 -0.001875 0.002832 20 H 0.049834 0.814620 0.000329 -0.000310 21 O -0.001875 0.000329 8.567132 -0.275889 22 O 0.002832 -0.000310 -0.275889 8.704909 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004793 0.008974 0.002833 -0.001234 -0.009002 -0.002507 2 C 0.008974 0.033271 0.007936 -0.002995 -0.031262 -0.004447 3 H 0.002833 0.007936 0.003120 -0.001162 -0.008559 -0.002199 4 H -0.001234 -0.002995 -0.001162 0.000817 0.003004 0.001606 5 C -0.009002 -0.031262 -0.008559 0.003004 0.029923 0.004896 6 C -0.002507 -0.004447 -0.002199 0.001606 0.004896 0.058817 7 H -0.004657 -0.017295 -0.004278 0.000524 0.020487 0.016960 8 H -0.005305 -0.017907 -0.003352 0.000311 0.025105 0.015607 9 C 0.002395 0.007238 0.001758 -0.000107 -0.015010 0.015305 10 H 0.000457 0.003154 0.000728 -0.000043 -0.001062 -0.002290 11 H 0.000598 0.005829 0.001070 0.000024 -0.010086 -0.078333 12 C 0.000403 0.003364 0.000427 -0.000047 0.001356 -0.005530 13 H -0.000213 -0.001649 -0.000267 0.000005 0.001727 0.004311 14 H 0.000212 0.001813 0.000232 0.000017 -0.005093 -0.011196 15 C 0.000972 0.000636 0.000931 -0.000472 -0.000533 -0.008710 16 H -0.000243 -0.001835 -0.000427 0.000058 0.000350 0.001548 17 H -0.000012 -0.000977 -0.000266 -0.000144 0.001352 -0.000771 18 H 0.000367 0.003491 0.000952 0.000227 -0.002562 -0.001030 19 O 0.001314 0.003521 0.000575 -0.000366 -0.005184 -0.002216 20 H -0.000233 -0.000691 -0.000055 0.000070 0.000735 0.000151 21 O -0.000002 -0.000083 0.000012 -0.000006 0.000721 -0.007320 22 O 0.000001 -0.000050 -0.000051 0.000009 -0.001105 0.008391 7 8 9 10 11 12 1 H -0.004657 -0.005305 0.002395 0.000457 0.000598 0.000403 2 C -0.017295 -0.017907 0.007238 0.003154 0.005829 0.003364 3 H -0.004278 -0.003352 0.001758 0.000728 0.001070 0.000427 4 H 0.000524 0.000311 -0.000107 -0.000043 0.000024 -0.000047 5 C 0.020487 0.025105 -0.015010 -0.001062 -0.010086 0.001356 6 C 0.016960 0.015607 0.015305 -0.002290 -0.078333 -0.005530 7 H 0.043484 0.029207 -0.038748 -0.009541 -0.026880 -0.004061 8 H 0.029207 0.046566 -0.039256 -0.004567 -0.032553 -0.006821 9 C -0.038748 -0.039256 0.092408 0.003140 -0.015589 -0.006275 10 H -0.009541 -0.004567 0.003140 0.006527 0.004485 -0.003071 11 H -0.026880 -0.032553 -0.015589 0.004485 0.125525 0.012283 12 C -0.004061 -0.006821 -0.006275 -0.003071 0.012283 -0.034589 13 H 0.002476 0.003840 -0.001551 0.002754 -0.010606 0.009475 14 H -0.003043 -0.006508 -0.000594 0.000019 0.013963 0.013632 15 C -0.001765 -0.002558 0.009500 0.001115 0.003822 0.000417 16 H 0.000888 0.000771 -0.000858 -0.000740 -0.000731 -0.000440 17 H 0.000334 -0.000526 0.002136 -0.000036 0.000769 0.000710 18 H -0.001304 -0.000808 -0.001026 0.000282 0.000518 0.000223 19 O -0.001624 -0.001236 0.002490 0.000831 0.000236 0.003219 20 H 0.000016 0.000083 0.000406 -0.000003 0.000061 -0.000480 21 O -0.001246 -0.000909 -0.017655 -0.001364 0.031251 -0.014028 22 O 0.001178 0.000617 0.003203 0.001313 -0.018147 0.019086 13 14 15 16 17 18 1 H -0.000213 0.000212 0.000972 -0.000243 -0.000012 0.000367 2 C -0.001649 0.001813 0.000636 -0.001835 -0.000977 0.003491 3 H -0.000267 0.000232 0.000931 -0.000427 -0.000266 0.000952 4 H 0.000005 0.000017 -0.000472 0.000058 -0.000144 0.000227 5 C 0.001727 -0.005093 -0.000533 0.000350 0.001352 -0.002562 6 C 0.004311 -0.011196 -0.008710 0.001548 -0.000771 -0.001030 7 H 0.002476 -0.003043 -0.001765 0.000888 0.000334 -0.001304 8 H 0.003840 -0.006508 -0.002558 0.000771 -0.000526 -0.000808 9 C -0.001551 -0.000594 0.009500 -0.000858 0.002136 -0.001026 10 H 0.002754 0.000019 0.001115 -0.000740 -0.000036 0.000282 11 H -0.010606 0.013963 0.003822 -0.000731 0.000769 0.000518 12 C 0.009475 0.013632 0.000417 -0.000440 0.000710 0.000223 13 H -0.003696 -0.002239 -0.000599 0.000400 -0.000998 -0.000078 14 H -0.002239 0.005909 0.000844 -0.000124 0.000373 0.000107 15 C -0.000599 0.000844 -0.001751 0.001277 -0.002046 0.000376 16 H 0.000400 -0.000124 0.001277 0.000105 0.001111 -0.001204 17 H -0.000998 0.000373 -0.002046 0.001111 -0.002588 0.001840 18 H -0.000078 0.000107 0.000376 -0.001204 0.001840 -0.001114 19 O -0.002135 0.000457 -0.001282 0.000010 -0.000474 0.001036 20 H 0.000359 -0.000085 0.000008 0.000023 0.000015 -0.000131 21 O 0.004718 -0.006655 -0.000129 -0.000002 -0.000045 -0.000046 22 O -0.009661 0.002544 0.000047 0.000018 0.000591 -0.000080 19 20 21 22 1 H 0.001314 -0.000233 -0.000002 0.000001 2 C 0.003521 -0.000691 -0.000083 -0.000050 3 H 0.000575 -0.000055 0.000012 -0.000051 4 H -0.000366 0.000070 -0.000006 0.000009 5 C -0.005184 0.000735 0.000721 -0.001105 6 C -0.002216 0.000151 -0.007320 0.008391 7 H -0.001624 0.000016 -0.001246 0.001178 8 H -0.001236 0.000083 -0.000909 0.000617 9 C 0.002490 0.000406 -0.017655 0.003203 10 H 0.000831 -0.000003 -0.001364 0.001313 11 H 0.000236 0.000061 0.031251 -0.018147 12 C 0.003219 -0.000480 -0.014028 0.019086 13 H -0.002135 0.000359 0.004718 -0.009661 14 H 0.000457 -0.000085 -0.006655 0.002544 15 C -0.001282 0.000008 -0.000129 0.000047 16 H 0.000010 0.000023 -0.000002 0.000018 17 H -0.000474 0.000015 -0.000045 0.000591 18 H 0.001036 -0.000131 -0.000046 -0.000080 19 O 0.001686 -0.000306 -0.000162 -0.000092 20 H -0.000306 -0.000014 0.000036 -0.000008 21 O -0.000162 0.000036 0.466020 -0.158181 22 O -0.000092 -0.000008 -0.158181 0.849488 Mulliken charges and spin densities: 1 2 1 H 0.245131 -0.000090 2 C -1.593203 0.000037 3 H 0.261312 -0.000043 4 H 0.275272 0.000096 5 C 2.538567 0.000197 6 C -0.818656 0.001043 7 H 0.245652 0.001112 8 H 0.342194 -0.000199 9 C -0.325993 0.003310 10 H 0.169749 0.002088 11 H 0.265489 0.007506 12 C -0.204749 -0.010747 13 H 0.340277 -0.003628 14 H 0.227182 0.004586 15 C -1.396518 0.000100 16 H 0.328924 -0.000045 17 H 0.308625 0.000347 18 H 0.143822 0.000037 19 O -0.852147 0.000298 20 H 0.092421 -0.000043 21 O -0.230725 0.294927 22 O -0.362625 0.699112 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.811489 -0.000001 5 C 2.538567 0.000197 6 C -0.230810 0.001956 9 C 0.109244 0.012904 12 C 0.362710 -0.009789 15 C -0.615147 0.000439 19 O -0.759726 0.000255 21 O -0.230725 0.294927 22 O -0.362625 0.699112 APT charges: 1 1 H -0.021098 2 C -0.009801 3 H -0.000555 4 H -0.009335 5 C 0.490580 6 C 0.059564 7 H -0.031236 8 H -0.044540 9 C 0.032301 10 H -0.002399 11 H -0.025444 12 C 0.384204 13 H 0.018956 14 H -0.016560 15 C -0.001814 16 H 0.000728 17 H 0.000827 18 H -0.004930 19 O -0.632462 20 H 0.234497 21 O -0.304395 22 O -0.117087 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.040790 5 C 0.490580 6 C -0.016212 9 C 0.004458 12 C 0.386601 15 C -0.005189 19 O -0.397965 21 O -0.304395 22 O -0.117087 Electronic spatial extent (au): = 1617.5048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6633 Y= -2.1628 Z= -0.4999 Tot= 4.2834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1142 YY= -54.6545 ZZ= -55.1119 XY= -1.3271 XZ= 1.2590 YZ= -2.4889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4873 YY= 3.9724 ZZ= 3.5149 XY= -1.3271 XZ= 1.2590 YZ= -2.4889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.7321 YYY= -1.8699 ZZZ= 4.6455 XYY= 1.7452 XXY= -8.5342 XXZ= 5.1540 XZZ= 6.1367 YZZ= -5.1722 YYZ= 5.4924 XYZ= 4.7981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1657.0852 YYYY= -297.3918 ZZZZ= -240.6759 XXXY= -20.5591 XXXZ= -4.7477 YYYX= 2.9229 YYYZ= -4.0121 ZZZX= -2.9369 ZZZY= -12.6271 XXYY= -301.4166 XXZZ= -280.5166 YYZZ= -86.4998 XXYZ= -2.2791 YYXZ= -6.8779 ZZXY= 9.0326 N-N= 4.930107755859D+02 E-N=-2.066156751392D+03 KE= 4.593199632124D+02 Exact polarizability: 100.958 4.325 86.168 -1.125 -2.081 79.283 Approx polarizability: 92.879 4.357 97.447 -1.235 -3.824 90.319 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00457 -0.00163 -0.00152 2 C(13) -0.00007 -0.07784 -0.02778 -0.02596 3 H(1) 0.00001 0.06402 0.02284 0.02135 4 H(1) 0.00001 0.04892 0.01745 0.01632 5 C(13) 0.00000 0.00019 0.00007 0.00006 6 C(13) -0.00059 -0.65908 -0.23518 -0.21984 7 H(1) 0.00035 1.54838 0.55250 0.51648 8 H(1) 0.00013 0.59576 0.21258 0.19872 9 C(13) 0.00687 7.72413 2.75616 2.57649 10 H(1) -0.00002 -0.10902 -0.03890 -0.03637 11 H(1) -0.00023 -1.04400 -0.37252 -0.34824 12 C(13) -0.01087 -12.21507 -4.35864 -4.07451 13 H(1) 0.00332 14.82606 5.29031 4.94544 14 H(1) 0.00030 1.35792 0.48454 0.45295 15 C(13) 0.00003 0.03930 0.01402 0.01311 16 H(1) 0.00000 -0.00031 -0.00011 -0.00010 17 H(1) 0.00001 0.03537 0.01262 0.01180 18 H(1) 0.00000 0.01299 0.00463 0.00433 19 O(17) 0.00036 -0.22069 -0.07875 -0.07361 20 H(1) 0.00000 -0.00617 -0.00220 -0.00206 21 O(17) 0.04128 -25.02281 -8.92876 -8.34671 22 O(17) 0.03921 -23.76901 -8.48137 -7.92849 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000929 -0.000418 -0.000512 2 Atom 0.001154 -0.000601 -0.000554 3 Atom 0.000963 -0.000499 -0.000464 4 Atom 0.000901 -0.000449 -0.000452 5 Atom 0.002643 -0.001354 -0.001289 6 Atom 0.003650 -0.001711 -0.001939 7 Atom 0.001843 -0.001111 -0.000733 8 Atom 0.002005 -0.000433 -0.001572 9 Atom 0.004838 -0.013741 0.008902 10 Atom 0.008185 -0.005214 -0.002971 11 Atom 0.000764 -0.000773 0.000009 12 Atom 0.016167 -0.007371 -0.008796 13 Atom 0.013098 -0.008323 -0.004775 14 Atom 0.004336 -0.000225 -0.004112 15 Atom 0.002501 -0.001122 -0.001379 16 Atom 0.001767 -0.000882 -0.000885 17 Atom 0.003904 -0.001418 -0.002486 18 Atom 0.001445 -0.000584 -0.000861 19 Atom 0.002744 -0.001514 -0.001229 20 Atom 0.001556 -0.000894 -0.000662 21 Atom -0.744547 -0.675631 1.420178 22 Atom -1.399626 -1.183768 2.583393 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000383 -0.000049 -0.000014 2 Atom 0.000186 -0.000008 0.000004 3 Atom 0.000121 0.000255 0.000023 4 Atom 0.000006 -0.000102 0.000003 5 Atom 0.000196 -0.000122 0.000023 6 Atom 0.001781 0.001569 0.000374 7 Atom 0.001029 0.001278 0.000398 8 Atom 0.002087 0.000184 0.000085 9 Atom -0.000223 0.020071 -0.006523 10 Atom 0.001901 0.008723 -0.000754 11 Atom 0.005105 0.005158 0.005563 12 Atom 0.007871 -0.003404 -0.003545 13 Atom -0.000156 -0.011320 -0.000861 14 Atom 0.010306 -0.006739 -0.004544 15 Atom -0.000971 0.000318 -0.000060 16 Atom -0.000755 0.000880 -0.000233 17 Atom -0.002435 0.000228 -0.000080 18 Atom -0.000765 -0.000060 0.000023 19 Atom 0.000102 -0.001433 -0.000006 20 Atom 0.000643 -0.001010 -0.000245 21 Atom 0.094647 0.290510 0.657029 22 Atom 0.154820 0.594778 1.170604 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.277 -0.099 -0.092 -0.2495 0.9603 0.1251 1 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 0.0638 -0.1126 0.9916 Bcc 0.0010 0.551 0.196 0.184 0.9663 0.2553 -0.0332 Baa -0.0006 -0.083 -0.030 -0.028 -0.1046 0.9923 -0.0671 2 C(13) Bbb -0.0006 -0.074 -0.027 -0.025 -0.0024 0.0672 0.9977 Bcc 0.0012 0.158 0.056 0.053 0.9945 0.1045 -0.0046 Baa -0.0005 -0.272 -0.097 -0.091 0.0451 0.7768 -0.6281 3 H(1) Bbb -0.0005 -0.270 -0.096 -0.090 -0.1828 0.6246 0.7593 Bcc 0.0010 0.543 0.194 0.181 0.9821 0.0806 0.1702 Baa -0.0005 -0.246 -0.088 -0.082 0.0730 -0.2820 0.9566 4 H(1) Bbb -0.0004 -0.239 -0.085 -0.080 0.0173 0.9594 0.2814 Bcc 0.0009 0.485 0.173 0.162 0.9972 0.0040 -0.0749 Baa -0.0014 -0.184 -0.066 -0.061 -0.0561 0.9387 -0.3402 5 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 0.0122 0.3414 0.9398 Bcc 0.0027 0.356 0.127 0.119 0.9983 0.0486 -0.0306 Baa -0.0024 -0.321 -0.115 -0.107 -0.3468 0.4544 0.8206 6 C(13) Bbb -0.0022 -0.294 -0.105 -0.098 -0.1187 0.8465 -0.5189 Bcc 0.0046 0.615 0.220 0.205 0.9304 0.2774 0.2396 Baa -0.0014 -0.765 -0.273 -0.255 -0.3043 0.9525 0.0137 7 H(1) Bbb -0.0013 -0.670 -0.239 -0.224 -0.3431 -0.1230 0.9312 Bcc 0.0027 1.435 0.512 0.479 0.8886 0.2787 0.3643 Baa -0.0016 -0.873 -0.312 -0.291 -0.4857 0.8213 0.2992 8 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.1142 -0.2797 0.9533 Bcc 0.0032 1.714 0.611 0.572 0.8666 0.4972 0.0421 Baa -0.0180 -2.420 -0.864 -0.807 -0.4360 0.7447 0.5052 9 C(13) Bbb -0.0096 -1.290 -0.460 -0.430 0.6157 0.6563 -0.4361 Bcc 0.0277 3.711 1.324 1.238 0.6564 -0.1209 0.7447 Baa -0.0085 -4.544 -1.621 -1.516 -0.4548 0.4387 0.7751 10 H(1) Bbb -0.0045 -2.422 -0.864 -0.808 0.1525 0.8958 -0.4176 Bcc 0.0131 6.966 2.486 2.324 0.8775 0.0717 0.4742 Baa -0.0060 -3.192 -1.139 -1.065 -0.1057 0.7724 -0.6263 11 H(1) Bbb -0.0046 -2.445 -0.872 -0.816 0.7968 -0.3111 -0.5181 Bcc 0.0106 5.637 2.011 1.880 0.5950 0.5537 0.5825 Baa -0.0120 -1.609 -0.574 -0.537 -0.1211 0.7260 0.6770 12 C(13) Bbb -0.0072 -0.970 -0.346 -0.324 0.3131 -0.6192 0.7201 Bcc 0.0192 2.579 0.920 0.860 0.9420 0.2991 -0.1523 Baa -0.0106 -5.643 -2.014 -1.882 0.4059 0.3506 0.8440 13 H(1) Bbb -0.0080 -4.273 -1.525 -1.425 -0.1604 0.9365 -0.3119 Bcc 0.0186 9.917 3.539 3.308 0.8998 0.0087 -0.4363 Baa -0.0088 -4.687 -1.672 -1.563 0.6842 -0.6202 0.3837 14 H(1) Bbb -0.0071 -3.793 -1.354 -1.265 0.0134 0.5367 0.8436 Bcc 0.0159 8.480 3.026 2.829 0.7292 0.5721 -0.3756 Baa -0.0014 -0.190 -0.068 -0.063 -0.1639 -0.3595 0.9186 15 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 0.1948 0.9011 0.3874 Bcc 0.0028 0.372 0.133 0.124 0.9671 -0.2424 0.0777 Baa -0.0012 -0.614 -0.219 -0.205 -0.2716 0.0695 0.9599 16 H(1) Bbb -0.0011 -0.577 -0.206 -0.193 0.2556 0.9668 0.0023 Bcc 0.0022 1.192 0.425 0.397 0.9278 -0.2460 0.2803 Baa -0.0025 -1.331 -0.475 -0.444 -0.0531 -0.0460 0.9975 17 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 0.3595 0.9311 0.0621 Bcc 0.0049 2.592 0.925 0.865 0.9316 -0.3619 0.0329 Baa -0.0009 -0.460 -0.164 -0.154 -0.0178 -0.1320 0.9911 18 H(1) Bbb -0.0008 -0.448 -0.160 -0.149 0.3177 0.9391 0.1308 Bcc 0.0017 0.909 0.324 0.303 0.9480 -0.3172 -0.0252 Baa -0.0017 0.123 0.044 0.041 0.3070 -0.1432 0.9409 19 O(17) Bbb -0.0015 0.109 0.039 0.037 0.0243 0.9895 0.1427 Bcc 0.0032 -0.232 -0.083 -0.077 0.9514 0.0210 -0.3072 Baa -0.0011 -0.563 -0.201 -0.188 0.4111 -0.6184 0.6698 20 H(1) Bbb -0.0010 -0.560 -0.200 -0.187 0.0677 0.7534 0.6540 Bcc 0.0021 1.123 0.401 0.375 0.9091 0.2236 -0.3516 Baa -0.8659 62.658 22.358 20.901 -0.1264 0.9575 -0.2591 21 O(17) Bbb -0.7822 56.596 20.195 18.879 0.9839 0.0877 -0.1560 Bcc 1.6481 -119.255 -42.553 -39.779 0.1266 0.2747 0.9532 Baa -1.5232 110.220 39.329 36.766 0.3485 0.8869 -0.3033 22 O(17) Bbb -1.4800 107.093 38.214 35.722 0.9271 -0.3739 -0.0280 Bcc 3.0033 -217.314 -77.543 -72.488 0.1382 0.2714 0.9525 --------------------------------------------------------------------------------- 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 --- -7.9827 -5.4847 -0.0011 -0.0001 0.0007 4.9332 Low frequencies --- 46.8694 63.1389 118.8823 Diagonal vibrational polarizability: 45.9835823 22.8420585 9.9226058 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 -- 46.8185 63.1230 118.8776 Red. masses -- 4.2398 4.9968 3.1313 Frc consts -- 0.0055 0.0117 0.0261 IR Inten -- 1.0513 1.3546 3.3233 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.18 -0.11 -0.06 0.01 -0.25 -0.01 0.05 0.14 2 6 0.02 0.17 -0.07 -0.01 0.03 -0.14 0.01 0.04 0.12 3 1 0.07 0.25 -0.08 0.08 0.14 -0.15 -0.09 0.04 0.15 4 1 0.06 0.23 -0.07 -0.04 -0.01 -0.13 0.09 0.07 0.18 5 6 0.05 -0.01 0.01 -0.01 -0.03 0.01 0.04 -0.03 -0.02 6 6 -0.02 -0.10 0.04 0.03 0.01 0.01 -0.05 -0.04 -0.10 7 1 -0.04 -0.12 0.05 0.06 0.03 -0.01 -0.07 0.02 -0.10 8 1 -0.08 -0.07 0.08 0.02 0.00 -0.02 -0.08 -0.05 -0.13 9 6 0.00 -0.19 0.00 0.02 0.03 0.06 -0.03 -0.08 -0.09 10 1 0.03 -0.23 -0.06 0.03 -0.04 -0.05 0.01 -0.19 -0.26 11 1 -0.04 -0.25 0.05 0.08 -0.04 0.19 0.00 -0.21 0.10 12 6 0.00 -0.11 -0.01 -0.04 0.21 0.09 -0.14 0.18 -0.04 13 1 -0.11 -0.16 0.01 0.00 0.35 -0.08 -0.12 0.35 -0.27 14 1 0.15 -0.13 -0.01 -0.14 0.33 0.26 -0.27 0.33 0.17 15 6 0.25 -0.02 0.05 0.07 0.00 0.15 0.06 -0.03 -0.02 16 1 0.32 0.01 0.04 0.13 0.10 0.15 -0.10 0.00 0.01 17 1 0.27 -0.14 0.11 0.07 -0.05 0.23 0.11 -0.09 -0.16 18 1 0.29 0.05 0.02 0.06 -0.02 0.17 0.17 0.00 0.10 19 8 -0.02 -0.07 0.03 -0.11 -0.15 0.03 0.16 -0.07 -0.05 20 1 -0.12 -0.05 -0.01 -0.15 -0.19 -0.06 0.14 -0.06 -0.04 21 8 -0.02 0.11 -0.03 -0.02 0.05 0.14 -0.11 0.03 0.06 22 8 -0.22 0.17 -0.02 0.08 -0.13 -0.33 0.05 0.00 0.11 4 5 6 A A A Frequencies -- 121.4473 222.1199 256.9694 Red. masses -- 4.8960 1.3752 2.0416 Frc consts -- 0.0425 0.0400 0.0794 IR Inten -- 0.3173 5.1986 2.5812 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.04 0.13 0.03 -0.05 -0.13 -0.05 -0.05 -0.35 2 6 0.06 -0.04 0.09 0.02 0.00 0.03 -0.07 0.06 0.03 3 1 -0.03 -0.08 0.12 -0.04 0.16 0.06 -0.23 0.49 0.12 4 1 0.09 -0.06 0.13 0.05 -0.10 0.16 0.06 -0.15 0.38 5 6 0.06 0.03 -0.04 0.02 -0.02 0.02 -0.04 0.00 -0.04 6 6 0.04 0.09 -0.13 0.01 -0.02 0.01 -0.03 0.01 -0.04 7 1 0.08 0.25 -0.16 -0.04 -0.09 0.04 0.08 0.11 -0.09 8 1 -0.03 0.03 -0.27 0.11 -0.01 0.07 -0.13 -0.02 -0.13 9 6 0.06 0.04 0.01 -0.03 0.10 -0.05 0.00 -0.03 0.15 10 1 0.13 0.11 0.16 -0.12 0.16 0.04 0.06 -0.04 0.14 11 1 0.08 0.11 -0.06 0.02 0.19 -0.12 0.02 -0.04 0.18 12 6 -0.05 -0.15 0.08 -0.04 0.02 -0.04 0.05 0.01 0.13 13 1 -0.20 -0.30 0.21 -0.05 -0.02 0.01 0.14 0.05 0.12 14 1 0.00 -0.27 -0.09 -0.08 -0.02 -0.10 0.12 0.03 0.18 15 6 -0.05 0.05 -0.03 0.07 -0.04 -0.04 -0.05 0.00 -0.06 16 1 -0.18 0.07 -0.01 0.54 -0.17 -0.11 0.09 -0.06 -0.08 17 1 -0.03 0.08 -0.14 -0.06 0.05 0.37 -0.10 0.06 0.07 18 1 -0.01 0.01 0.08 -0.20 -0.03 -0.42 -0.16 -0.01 -0.19 19 8 0.18 0.02 -0.06 0.02 0.00 0.02 0.06 -0.07 -0.07 20 1 0.22 0.01 -0.05 -0.18 0.10 0.08 -0.02 -0.04 -0.07 21 8 -0.05 0.03 0.25 -0.04 0.00 0.03 0.04 -0.01 -0.08 22 8 -0.24 -0.06 -0.18 -0.01 -0.02 0.00 0.01 0.02 -0.01 7 8 9 A A A Frequencies -- 268.0800 289.9874 295.3801 Red. masses -- 1.4160 2.2664 1.2479 Frc consts -- 0.0600 0.1123 0.0642 IR Inten -- 3.2710 10.7329 85.3632 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.21 0.53 -0.23 0.12 -0.04 0.01 0.00 -0.03 2 6 -0.04 0.05 0.04 -0.10 0.12 0.05 0.02 -0.01 -0.04 3 1 0.05 -0.43 -0.03 -0.19 0.30 0.10 0.06 -0.02 -0.06 4 1 -0.03 0.41 -0.32 0.06 0.15 0.20 -0.01 -0.01 -0.07 5 6 -0.02 -0.03 -0.02 -0.04 -0.04 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.01 -0.05 0.03 0.01 -0.01 0.03 7 1 0.05 0.06 -0.06 -0.04 -0.17 0.05 0.00 -0.06 0.04 8 1 -0.01 -0.03 -0.09 0.09 -0.03 0.10 0.03 -0.01 0.05 9 6 -0.02 0.08 0.06 0.00 0.06 -0.07 -0.02 0.04 0.04 10 1 -0.05 0.12 0.13 -0.11 0.12 0.01 -0.06 0.06 0.07 11 1 0.04 0.15 0.01 -0.01 0.15 -0.18 0.02 0.08 0.02 12 6 0.01 0.01 0.06 0.04 -0.05 -0.07 -0.02 0.03 0.03 13 1 0.07 0.00 0.11 -0.07 -0.16 0.04 0.03 0.05 0.03 14 1 0.03 -0.01 0.02 0.08 -0.13 -0.20 -0.04 0.03 0.04 15 6 0.03 -0.04 -0.04 -0.01 -0.07 -0.07 0.03 -0.01 0.00 16 1 0.11 -0.07 -0.05 -0.23 -0.10 -0.04 0.10 -0.01 0.00 17 1 0.02 -0.05 0.02 0.05 -0.11 -0.29 0.01 0.00 0.07 18 1 0.02 0.00 -0.11 0.13 -0.01 0.05 -0.01 -0.01 -0.05 19 8 0.02 -0.07 -0.03 -0.05 -0.04 0.00 0.01 0.03 0.00 20 1 -0.14 -0.01 -0.01 0.38 -0.24 -0.12 0.87 -0.36 -0.20 21 8 0.01 -0.01 -0.03 0.07 0.06 0.13 -0.04 -0.03 -0.05 22 8 0.00 0.01 -0.01 0.08 0.01 -0.02 -0.04 -0.01 0.01 10 11 12 A A A Frequencies -- 310.1682 360.7632 405.4719 Red. masses -- 1.5711 2.3132 2.5795 Frc consts -- 0.0891 0.1774 0.2499 IR Inten -- 10.1123 8.8224 5.2489 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.04 0.22 0.16 -0.14 0.05 -0.07 0.12 -0.05 2 6 -0.03 -0.01 0.04 -0.01 -0.09 0.10 0.08 0.10 -0.02 3 1 -0.04 -0.19 0.02 -0.19 -0.06 0.16 0.21 0.15 -0.05 4 1 -0.04 0.08 -0.06 0.02 -0.22 0.27 0.08 0.17 -0.09 5 6 -0.03 0.02 0.00 -0.03 0.00 0.01 0.07 0.01 0.12 6 6 -0.04 0.04 -0.05 0.00 0.10 -0.09 0.07 0.09 0.00 7 1 -0.02 0.16 -0.06 0.03 0.36 -0.13 0.02 0.26 0.00 8 1 -0.13 0.01 -0.15 -0.07 -0.01 -0.33 0.04 0.02 -0.16 9 6 0.02 -0.12 -0.04 0.03 0.03 0.01 0.08 -0.02 -0.04 10 1 0.11 -0.18 -0.12 0.13 0.00 0.00 0.17 -0.06 -0.10 11 1 -0.06 -0.23 0.03 0.01 -0.01 0.04 0.03 -0.11 0.04 12 6 0.03 -0.03 -0.04 0.00 0.01 0.02 0.00 0.03 -0.02 13 1 -0.05 -0.03 -0.09 0.03 0.02 0.02 0.02 0.10 -0.11 14 1 0.07 -0.01 0.00 0.00 0.01 0.03 -0.09 0.08 0.05 15 6 -0.04 0.04 0.04 0.17 -0.05 -0.06 -0.11 -0.04 -0.12 16 1 0.39 -0.01 -0.03 0.08 -0.09 -0.05 -0.18 -0.40 -0.15 17 1 -0.16 0.12 0.42 0.27 -0.27 -0.20 -0.15 0.21 -0.29 18 1 -0.30 0.00 -0.28 0.38 0.14 -0.02 -0.22 -0.01 -0.32 19 8 -0.04 0.01 0.00 -0.17 0.04 0.04 -0.05 -0.09 0.15 20 1 0.30 -0.15 -0.09 0.04 -0.07 -0.04 0.00 -0.17 0.01 21 8 0.05 0.04 0.06 0.00 -0.01 -0.03 -0.02 -0.04 -0.03 22 8 0.05 0.02 -0.01 0.00 0.00 0.00 -0.07 -0.01 0.01 13 14 15 A A A Frequencies -- 440.4221 465.9647 527.4934 Red. masses -- 2.3951 2.6013 3.3675 Frc consts -- 0.2737 0.3328 0.5521 IR Inten -- 7.4046 7.2727 0.5879 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.06 0.27 0.34 -0.10 0.06 -0.17 -0.07 -0.10 2 6 0.01 0.03 0.12 0.07 -0.07 0.01 -0.18 -0.05 -0.05 3 1 -0.29 -0.04 0.20 0.03 -0.21 0.01 -0.05 -0.05 -0.09 4 1 0.21 0.09 0.27 -0.09 -0.22 0.00 -0.31 -0.10 -0.13 5 6 0.03 0.02 -0.10 0.00 0.14 0.00 -0.13 0.03 0.04 6 6 0.13 -0.04 0.03 -0.08 0.06 0.11 -0.01 0.12 0.08 7 1 0.11 -0.37 0.07 -0.10 -0.17 0.14 -0.02 -0.04 0.09 8 1 0.24 0.07 0.30 -0.08 0.17 0.35 0.09 0.15 0.18 9 6 0.11 0.00 -0.04 -0.09 -0.01 0.02 0.05 0.05 -0.06 10 1 0.11 -0.02 -0.07 -0.07 -0.03 -0.01 0.16 -0.07 -0.22 11 1 0.14 -0.03 0.03 -0.17 -0.05 0.01 -0.13 -0.14 0.03 12 6 0.02 0.04 -0.01 -0.02 -0.03 -0.01 0.12 0.07 -0.07 13 1 0.08 0.13 -0.10 -0.06 -0.10 0.07 0.27 0.25 -0.24 14 1 -0.10 0.10 0.07 0.05 -0.08 -0.08 -0.15 0.20 0.09 15 6 -0.03 0.09 0.02 0.05 0.14 -0.11 0.04 -0.03 -0.01 16 1 0.02 0.21 0.03 0.01 -0.03 -0.13 0.12 -0.08 -0.02 17 1 -0.06 0.13 0.11 0.08 0.13 -0.22 0.11 -0.26 0.00 18 1 -0.10 -0.03 0.07 0.09 0.27 -0.21 0.18 0.18 -0.08 19 8 -0.13 -0.04 -0.08 0.01 -0.18 -0.01 0.12 -0.03 -0.02 20 1 -0.10 -0.11 -0.20 -0.08 -0.25 -0.26 0.01 0.04 0.06 21 8 0.00 -0.06 -0.03 -0.01 0.03 0.02 0.13 -0.09 0.06 22 8 -0.10 -0.02 0.02 0.05 0.01 -0.01 -0.17 -0.02 0.03 16 17 18 A A A Frequencies -- 608.3347 734.0712 816.1287 Red. masses -- 2.5490 2.6936 1.5730 Frc consts -- 0.5558 0.8552 0.6173 IR Inten -- 3.9290 2.1859 2.7574 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.01 0.02 0.11 0.06 0.06 -0.02 0.01 0.02 2 6 0.12 0.02 0.01 0.16 0.04 0.01 -0.01 0.00 -0.01 3 1 0.09 -0.01 0.02 0.09 0.06 0.04 -0.06 0.00 0.01 4 1 0.11 -0.02 0.03 0.29 0.11 0.06 0.05 0.02 0.03 5 6 0.06 0.00 -0.01 0.02 -0.04 -0.04 0.00 0.01 0.01 6 6 -0.13 -0.11 -0.05 -0.05 0.17 0.09 0.05 0.08 0.12 7 1 -0.10 0.13 -0.08 -0.07 0.08 0.10 0.09 0.27 0.08 8 1 -0.28 -0.16 -0.21 -0.01 0.18 0.14 -0.11 0.03 -0.04 9 6 -0.14 0.00 0.01 -0.09 0.06 0.03 0.03 -0.07 0.03 10 1 -0.42 0.12 0.14 0.14 -0.16 -0.29 -0.11 0.18 0.42 11 1 -0.05 0.23 -0.21 -0.35 -0.29 0.26 -0.05 0.23 -0.41 12 6 0.09 0.05 -0.04 0.01 0.02 -0.02 0.00 -0.07 -0.05 13 1 0.26 0.25 -0.22 0.07 -0.08 0.14 -0.13 0.16 -0.44 14 1 -0.06 0.22 0.20 -0.01 -0.08 -0.18 0.00 0.18 0.33 15 6 0.00 0.03 -0.01 -0.03 -0.19 0.05 0.00 -0.05 0.01 16 1 -0.07 0.06 0.00 -0.01 -0.13 0.06 0.00 -0.04 0.01 17 1 -0.04 0.16 -0.03 -0.04 -0.22 0.11 0.00 -0.06 0.02 18 1 -0.06 -0.08 0.04 -0.05 -0.26 0.11 0.02 -0.04 0.03 19 8 -0.05 0.01 0.00 -0.04 0.01 -0.14 0.00 -0.01 -0.07 20 1 -0.02 -0.03 -0.04 -0.03 0.03 -0.09 -0.03 0.01 -0.06 21 8 0.16 -0.05 0.07 0.02 -0.01 0.02 -0.05 0.02 0.00 22 8 -0.09 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 849.3427 912.7399 947.7463 Red. masses -- 1.7715 2.3758 1.4854 Frc consts -- 0.7529 1.1661 0.7861 IR Inten -- 2.1998 13.3017 1.0450 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.01 0.03 0.26 -0.02 -0.11 0.33 0.01 0.09 2 6 -0.06 -0.04 -0.02 0.04 0.06 0.07 -0.10 0.05 -0.06 3 1 -0.17 0.00 0.01 0.39 0.00 -0.03 -0.37 -0.24 0.00 4 1 0.08 0.04 0.04 -0.34 -0.15 -0.10 -0.21 -0.19 0.08 5 6 0.05 -0.05 -0.02 -0.08 0.07 0.12 0.08 0.06 0.01 6 6 0.06 -0.03 0.14 -0.01 -0.10 0.00 -0.01 0.00 0.00 7 1 0.23 0.48 0.02 0.08 0.06 -0.05 -0.07 0.03 0.02 8 1 -0.15 -0.22 -0.32 -0.16 -0.13 -0.11 -0.03 0.01 0.01 9 6 -0.02 0.02 0.06 0.09 -0.02 0.00 0.00 0.00 -0.02 10 1 -0.21 -0.11 -0.21 -0.13 -0.01 -0.04 -0.02 0.00 -0.03 11 1 -0.09 -0.10 0.16 0.26 0.09 0.00 0.05 0.00 0.02 12 6 0.05 0.07 -0.10 0.12 0.08 -0.03 -0.02 0.01 0.02 13 1 0.01 -0.12 0.13 0.02 -0.09 0.15 0.00 -0.01 0.05 14 1 0.04 -0.09 -0.35 0.19 -0.05 -0.23 -0.02 -0.02 -0.02 15 6 0.03 0.07 -0.04 -0.04 -0.02 0.07 0.08 -0.07 0.07 16 1 -0.02 0.22 -0.02 0.00 -0.33 0.04 -0.20 -0.38 0.08 17 1 -0.02 0.19 0.01 0.03 -0.15 -0.06 -0.04 0.42 -0.16 18 1 -0.05 -0.09 0.06 0.06 0.24 -0.14 -0.22 -0.30 -0.04 19 8 0.01 -0.01 0.00 -0.03 0.00 -0.14 0.00 0.01 -0.02 20 1 -0.01 0.00 0.00 -0.03 0.02 -0.12 -0.03 0.01 -0.05 21 8 -0.05 0.00 0.02 -0.10 0.01 0.01 0.02 0.00 0.00 22 8 -0.02 -0.03 0.01 -0.02 -0.04 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 952.4452 988.8141 1015.9593 Red. masses -- 3.5188 2.1331 1.4695 Frc consts -- 1.8807 1.2288 0.8936 IR Inten -- 23.5197 33.8023 1.3375 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.05 0.14 0.50 0.05 0.08 -0.14 0.03 0.11 2 6 0.01 0.02 -0.08 0.03 0.10 -0.03 0.02 -0.04 -0.06 3 1 -0.37 -0.13 0.02 -0.15 -0.17 0.00 -0.26 0.03 0.03 4 1 0.18 -0.01 0.12 -0.10 -0.14 0.07 0.33 0.12 0.10 5 6 -0.01 0.04 -0.14 -0.09 0.09 -0.09 0.00 -0.01 0.01 6 6 -0.06 0.05 -0.07 0.06 -0.05 0.02 0.06 0.00 -0.06 7 1 -0.05 -0.24 -0.05 0.36 0.06 -0.11 0.21 -0.15 -0.10 8 1 -0.12 0.19 0.21 -0.14 -0.07 -0.08 0.03 0.07 0.07 9 6 0.00 -0.03 0.01 0.03 -0.01 0.07 -0.07 -0.02 0.07 10 1 -0.03 0.02 0.09 -0.14 -0.02 0.00 -0.12 -0.04 0.02 11 1 -0.05 0.07 -0.16 0.11 0.03 0.10 -0.07 0.00 0.06 12 6 0.28 0.06 -0.03 -0.12 0.00 -0.08 0.00 0.00 -0.06 13 1 0.09 -0.03 0.01 -0.09 -0.02 -0.03 0.02 0.00 -0.05 14 1 0.47 0.06 0.01 -0.25 -0.05 -0.18 0.00 0.00 -0.06 15 6 -0.02 -0.08 -0.03 -0.08 -0.08 -0.01 -0.03 0.05 0.11 16 1 0.03 0.12 -0.01 0.10 0.09 -0.02 0.01 -0.50 0.04 17 1 -0.03 -0.18 0.11 -0.01 -0.41 0.15 0.08 -0.03 -0.22 18 1 0.00 -0.15 0.10 0.09 0.05 0.05 0.07 0.44 -0.27 19 8 0.04 0.00 0.16 0.04 -0.01 0.09 0.00 0.01 -0.01 20 1 -0.01 -0.04 0.05 -0.02 -0.06 -0.05 0.05 0.07 0.17 21 8 -0.19 0.03 0.03 0.07 -0.02 -0.01 0.00 0.00 0.01 22 8 -0.01 -0.07 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1021.4212 1082.3585 1099.2565 Red. masses -- 1.7007 1.6254 2.4233 Frc consts -- 1.0454 1.1219 1.7252 IR Inten -- 4.0583 14.6428 2.1157 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.04 -0.13 0.40 0.07 0.13 0.02 -0.01 -0.04 2 6 -0.03 0.04 0.08 0.04 0.07 -0.06 -0.04 0.02 0.02 3 1 0.31 -0.01 -0.03 -0.23 -0.15 0.00 0.01 -0.03 -0.01 4 1 -0.36 -0.12 -0.11 0.08 -0.09 0.13 -0.16 -0.05 -0.03 5 6 0.00 -0.02 0.00 -0.08 -0.07 0.03 0.05 0.05 0.00 6 6 0.07 0.00 -0.08 -0.02 -0.07 0.06 0.19 0.02 0.00 7 1 0.31 -0.22 -0.15 -0.10 0.15 0.06 0.14 0.12 0.00 8 1 0.34 0.00 -0.01 0.28 -0.25 -0.26 0.26 -0.05 -0.13 9 6 -0.09 0.03 0.12 0.00 0.08 -0.06 -0.17 -0.06 -0.14 10 1 0.16 -0.04 0.05 0.30 0.00 -0.11 -0.45 -0.08 -0.24 11 1 -0.36 -0.14 0.12 -0.25 -0.13 0.01 -0.29 -0.04 -0.26 12 6 0.03 -0.06 -0.10 0.04 -0.06 0.05 0.03 0.01 0.16 13 1 0.05 0.06 -0.26 0.05 0.07 -0.12 0.08 -0.02 0.24 14 1 0.03 0.08 0.10 0.02 0.05 0.24 0.15 0.01 0.18 15 6 0.04 0.00 -0.02 -0.02 0.06 0.00 -0.05 -0.03 0.00 16 1 -0.06 0.06 0.00 0.02 0.02 -0.01 0.08 0.00 -0.01 17 1 -0.03 0.19 -0.01 0.01 -0.02 -0.03 0.01 -0.25 0.06 18 1 -0.08 -0.18 0.04 0.03 0.17 -0.06 0.09 0.12 0.01 19 8 -0.02 0.00 0.01 0.00 -0.02 -0.02 0.01 0.01 0.01 20 1 0.01 0.00 0.01 0.12 0.09 0.31 -0.10 -0.07 -0.27 21 8 -0.03 0.02 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1156.0759 1195.2987 1220.6457 Red. masses -- 1.6635 1.9527 1.8111 Frc consts -- 1.3099 1.6437 1.5899 IR Inten -- 23.8133 20.6128 25.0348 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.01 0.00 0.12 0.04 0.10 -0.06 -0.01 -0.02 2 6 -0.02 -0.05 -0.02 -0.03 0.03 -0.06 0.02 -0.02 0.01 3 1 -0.11 0.04 0.02 -0.26 -0.11 0.00 0.04 0.05 0.01 4 1 0.07 0.05 -0.02 -0.03 -0.10 0.08 0.07 0.05 -0.02 5 6 0.09 0.10 0.01 0.09 -0.02 0.16 -0.04 0.03 -0.05 6 6 -0.03 -0.09 0.01 0.03 0.03 -0.06 -0.03 -0.04 0.03 7 1 -0.15 0.07 0.04 -0.43 0.01 0.13 0.07 0.02 -0.02 8 1 0.03 -0.16 -0.12 0.39 0.01 0.01 0.17 -0.14 -0.14 9 6 0.00 0.09 0.02 -0.06 -0.06 0.07 0.01 0.02 -0.01 10 1 0.28 -0.01 -0.07 0.09 0.03 0.27 0.27 0.06 0.12 11 1 -0.02 -0.07 0.21 0.23 0.07 0.13 -0.26 -0.06 -0.12 12 6 0.03 -0.08 -0.03 -0.03 0.05 -0.08 -0.06 0.07 0.00 13 1 0.21 0.08 -0.16 -0.02 -0.03 0.05 -0.51 -0.06 -0.04 14 1 -0.14 0.04 0.14 0.25 -0.01 -0.12 0.55 0.04 0.03 15 6 -0.05 -0.03 0.02 -0.06 0.00 -0.07 0.02 0.00 0.03 16 1 0.07 -0.09 0.01 0.14 0.27 -0.06 -0.04 -0.12 0.03 17 1 0.01 -0.21 0.03 -0.03 -0.21 0.16 0.02 0.06 -0.06 18 1 0.06 0.09 0.01 0.14 0.07 0.12 -0.05 0.00 -0.05 19 8 0.02 0.04 0.02 -0.01 0.00 -0.05 0.02 0.02 0.02 20 1 -0.24 -0.17 -0.64 0.00 0.01 -0.01 -0.11 -0.07 -0.27 21 8 -0.04 0.01 0.01 0.04 0.02 0.00 0.09 0.08 -0.05 22 8 0.02 0.02 -0.01 -0.02 -0.04 0.02 -0.05 -0.13 0.05 31 32 33 A A A Frequencies -- 1250.4540 1270.2921 1297.8420 Red. masses -- 2.2249 2.2213 1.5536 Frc consts -- 2.0497 2.1119 1.5418 IR Inten -- 18.2566 12.8202 24.7590 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.04 -0.18 -0.02 0.01 0.03 -0.07 0.04 0.10 2 6 -0.07 0.06 0.06 0.00 -0.01 0.00 -0.01 -0.01 -0.04 3 1 0.11 -0.16 -0.03 -0.01 0.02 0.00 -0.17 -0.01 0.01 4 1 -0.40 -0.14 -0.09 0.02 0.00 0.01 0.03 -0.06 0.06 5 6 0.22 -0.12 -0.14 -0.01 0.03 0.03 0.07 0.04 0.15 6 6 -0.02 0.00 0.02 0.03 0.00 0.00 -0.03 -0.03 -0.04 7 1 -0.19 0.10 0.08 0.12 0.01 -0.04 0.40 -0.20 -0.20 8 1 -0.36 0.10 0.14 -0.31 0.11 0.12 -0.33 0.08 0.13 9 6 0.02 0.05 0.01 -0.01 0.05 -0.03 0.06 0.06 0.01 10 1 0.09 0.02 -0.02 -0.25 -0.06 -0.29 -0.10 -0.03 -0.20 11 1 -0.14 -0.04 -0.01 0.32 0.02 0.27 -0.39 -0.09 -0.15 12 6 0.00 0.00 0.00 -0.04 -0.12 -0.01 0.02 0.00 0.04 13 1 -0.14 0.00 -0.07 0.51 0.16 -0.11 -0.44 -0.04 -0.13 14 1 0.05 0.01 0.02 0.11 0.02 0.23 -0.05 0.00 0.04 15 6 -0.09 0.04 0.04 0.01 -0.01 -0.02 -0.02 -0.02 -0.05 16 1 0.23 -0.11 -0.02 -0.03 0.06 -0.01 0.06 0.15 -0.04 17 1 0.06 -0.26 -0.12 -0.02 0.01 0.06 -0.05 -0.05 0.13 18 1 0.13 0.35 -0.08 0.00 -0.07 0.04 0.08 -0.04 0.13 19 8 -0.03 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.03 20 1 0.08 0.05 0.22 0.09 0.05 0.21 0.04 0.03 0.09 21 8 0.01 0.02 -0.01 0.02 0.19 -0.04 0.01 -0.01 -0.02 22 8 -0.01 -0.03 0.01 -0.03 -0.15 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1329.5006 1347.3480 1377.1157 Red. masses -- 1.2174 1.4076 1.4962 Frc consts -- 1.2678 1.5055 1.6718 IR Inten -- 7.4625 6.1892 12.8793 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 -0.09 0.00 0.01 -0.15 -0.01 -0.01 2 6 0.00 0.01 -0.01 0.00 -0.02 0.01 0.03 -0.04 0.02 3 1 -0.02 -0.03 0.00 -0.03 0.06 0.02 -0.10 0.15 0.07 4 1 0.00 -0.02 0.02 -0.03 0.00 -0.04 -0.09 0.05 -0.17 5 6 0.02 -0.02 0.02 0.03 0.08 0.00 -0.01 0.14 -0.04 6 6 -0.04 0.00 0.01 0.02 -0.04 0.03 0.07 -0.06 -0.03 7 1 0.18 -0.11 -0.07 0.30 0.01 -0.08 -0.42 0.16 0.14 8 1 0.03 -0.04 -0.04 -0.26 0.00 0.03 0.04 -0.04 -0.01 9 6 0.04 -0.06 0.00 -0.07 0.00 -0.07 -0.02 0.00 0.04 10 1 0.20 0.07 0.26 0.52 0.10 0.23 0.08 -0.01 0.04 11 1 -0.36 -0.04 -0.35 0.07 0.01 0.03 -0.18 -0.02 -0.07 12 6 -0.02 0.03 0.01 -0.05 0.03 -0.03 0.05 0.01 0.02 13 1 0.50 0.07 0.24 0.25 0.00 0.17 -0.19 -0.02 -0.07 14 1 -0.39 -0.10 -0.27 0.43 0.05 0.08 -0.38 -0.04 -0.14 15 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.02 16 1 0.03 0.00 -0.01 0.00 -0.08 -0.02 -0.07 -0.21 -0.02 17 1 0.00 -0.01 0.00 0.00 -0.10 0.08 0.03 -0.19 0.13 18 1 0.02 0.02 0.01 -0.01 -0.10 0.10 -0.08 -0.21 0.13 19 8 0.00 0.01 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 20 1 -0.02 -0.02 -0.08 0.12 0.07 0.31 0.16 0.10 0.42 21 8 0.00 0.07 -0.01 -0.01 -0.06 0.03 0.01 0.04 -0.02 22 8 -0.01 -0.04 0.01 0.01 0.04 -0.01 0.00 -0.03 0.01 37 38 39 A A A Frequencies -- 1401.2397 1413.4270 1419.8138 Red. masses -- 1.3847 1.4014 1.4689 Frc consts -- 1.6018 1.6495 1.7447 IR Inten -- 4.3893 17.6623 7.0245 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.01 -0.07 -0.38 0.07 -0.10 0.31 -0.07 0.08 2 6 0.01 0.00 0.01 0.12 0.03 0.01 -0.09 -0.04 0.00 3 1 -0.09 -0.03 0.03 -0.40 -0.13 0.14 0.29 0.18 -0.09 4 1 -0.07 -0.02 -0.06 -0.33 -0.23 -0.16 0.25 0.23 0.05 5 6 0.07 0.02 -0.02 -0.04 -0.04 0.00 0.03 0.07 -0.02 6 6 -0.13 0.05 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.02 7 1 0.36 -0.09 -0.13 -0.18 0.02 0.05 -0.19 0.08 0.03 8 1 0.53 -0.12 -0.16 -0.06 0.04 0.05 0.20 -0.03 0.01 9 6 0.02 -0.02 -0.01 0.08 0.01 0.04 0.11 0.02 0.05 10 1 -0.20 -0.04 -0.10 -0.23 -0.02 -0.09 -0.33 -0.03 -0.13 11 1 0.24 0.07 0.04 -0.25 -0.07 -0.12 -0.33 -0.09 -0.16 12 6 0.01 -0.01 0.00 -0.07 0.00 -0.03 -0.08 0.00 -0.03 13 1 -0.03 -0.02 -0.01 0.24 0.02 0.09 0.27 0.03 0.10 14 1 -0.02 0.02 0.06 0.33 0.03 0.09 0.34 0.03 0.09 15 6 -0.01 0.07 -0.02 0.02 0.03 -0.01 -0.01 -0.02 0.00 16 1 0.03 -0.35 -0.06 -0.11 -0.09 0.00 0.02 -0.01 0.00 17 1 0.08 -0.30 0.10 0.03 -0.07 0.07 -0.02 -0.01 0.02 18 1 -0.08 -0.20 0.21 -0.07 -0.06 0.00 0.03 0.00 0.03 19 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 20 1 0.05 0.03 0.12 -0.03 -0.02 -0.10 0.06 0.04 0.17 21 8 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 40 41 42 A A A Frequencies -- 1435.5473 1478.4169 1487.3734 Red. masses -- 1.3624 1.0718 1.0637 Frc consts -- 1.6542 1.3802 1.3865 IR Inten -- 12.6821 1.6195 1.7410 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.00 0.06 -0.05 -0.04 -0.20 -0.06 0.11 0.37 2 6 -0.05 0.02 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.03 3 1 0.25 -0.08 -0.11 0.05 -0.26 -0.04 0.09 0.25 -0.02 4 1 0.18 -0.01 0.23 0.12 0.03 0.12 -0.12 -0.22 0.07 5 6 -0.03 -0.08 0.03 0.01 0.00 0.01 -0.01 -0.01 0.00 6 6 0.06 0.01 -0.02 -0.03 -0.05 -0.02 0.00 -0.01 -0.01 7 1 -0.13 -0.11 0.07 0.11 0.45 -0.11 0.00 0.09 -0.01 8 1 -0.32 0.05 0.00 0.18 0.15 0.42 0.02 0.04 0.09 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 10 1 0.06 0.00 0.00 0.07 -0.04 -0.04 0.12 -0.13 -0.18 11 1 -0.05 0.00 -0.01 0.01 0.05 -0.07 0.04 0.18 -0.18 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.04 13 1 -0.02 -0.01 0.01 -0.04 -0.15 0.18 -0.02 -0.23 0.27 14 1 0.01 0.02 0.02 -0.11 0.12 0.16 -0.11 0.20 0.27 15 6 0.02 0.12 -0.04 0.03 0.00 0.00 -0.01 0.01 0.02 16 1 -0.13 -0.46 -0.07 -0.35 0.09 0.06 0.30 0.08 -0.02 17 1 0.10 -0.32 0.23 0.02 -0.15 0.19 0.11 -0.07 -0.37 18 1 -0.14 -0.29 0.24 -0.10 0.06 -0.24 -0.16 -0.17 0.03 19 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 -0.05 -0.22 0.01 0.00 -0.01 -0.01 -0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1490.8437 1497.4417 1507.3780 Red. masses -- 1.0905 1.0725 1.0826 Frc consts -- 1.4280 1.4169 1.4493 IR Inten -- 1.9647 1.4939 7.9278 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.04 0.08 0.21 -0.12 -0.28 0.18 0.07 0.40 2 6 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.03 -0.02 3 1 0.06 0.00 -0.02 -0.23 -0.03 0.09 -0.06 0.50 0.06 4 1 0.00 -0.09 0.08 0.05 0.31 -0.26 -0.22 -0.06 -0.20 5 6 -0.02 -0.01 0.00 -0.04 -0.03 0.02 0.01 -0.05 -0.01 6 6 -0.01 -0.04 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 7 1 0.07 0.39 -0.08 0.04 0.18 -0.04 0.08 0.17 -0.06 8 1 0.13 0.13 0.36 -0.01 0.08 0.19 0.05 0.08 0.18 9 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 10 1 0.03 -0.02 -0.02 0.02 0.01 0.02 -0.15 0.19 0.26 11 1 0.01 0.03 -0.03 -0.01 -0.02 0.01 -0.04 -0.24 0.24 12 6 -0.01 0.00 0.06 0.01 0.00 -0.02 0.01 0.00 0.00 13 1 0.07 0.32 -0.36 -0.02 -0.14 0.16 -0.03 -0.03 0.02 14 1 0.17 -0.28 -0.37 -0.08 0.11 0.15 -0.05 0.02 0.02 15 6 -0.01 0.02 0.01 -0.03 0.01 -0.02 0.01 0.01 -0.01 16 1 0.24 -0.05 -0.04 0.34 -0.23 -0.08 -0.20 -0.09 0.01 17 1 0.05 -0.02 -0.21 -0.09 0.26 -0.06 -0.03 -0.02 0.21 18 1 -0.06 -0.14 0.13 0.23 -0.03 0.39 0.06 0.09 -0.04 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 20 1 -0.01 -0.01 -0.05 -0.02 -0.03 -0.09 -0.03 -0.02 -0.09 21 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1509.1108 1528.8294 3025.6319 Red. masses -- 1.0776 1.0644 1.0653 Frc consts -- 1.4459 1.4658 5.7459 IR Inten -- 12.0465 2.6419 24.6370 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.09 0.05 0.09 -0.07 -0.19 -0.02 -0.14 0.04 2 6 0.01 0.03 -0.02 -0.01 0.00 0.01 0.01 0.01 0.00 3 1 0.24 -0.26 -0.11 -0.10 -0.08 0.03 -0.02 0.01 -0.08 4 1 0.06 -0.29 0.37 0.08 0.17 -0.09 -0.04 0.05 0.04 5 6 -0.01 0.04 -0.03 0.00 0.01 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.07 0.00 7 1 -0.04 0.06 0.00 0.01 -0.04 -0.01 0.14 0.02 0.36 8 1 0.07 -0.01 0.01 -0.06 0.00 -0.01 0.09 0.80 -0.39 9 6 0.02 0.00 -0.04 0.02 0.01 -0.04 0.00 0.01 0.00 10 1 -0.20 0.19 0.27 -0.19 0.21 0.28 -0.01 -0.04 0.02 11 1 -0.08 -0.27 0.25 -0.09 -0.27 0.25 0.04 -0.07 -0.05 12 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.10 0.10 -0.02 -0.03 0.03 0.00 0.01 0.01 14 1 -0.07 0.08 0.10 -0.03 0.03 0.03 0.00 0.00 0.00 15 6 -0.02 -0.02 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 16 1 0.18 -0.11 -0.04 0.14 0.22 0.02 0.00 0.00 -0.02 17 1 -0.08 0.20 -0.01 0.20 -0.31 -0.39 0.02 0.01 0.00 18 1 0.18 0.03 0.20 -0.37 -0.24 -0.17 -0.02 0.02 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.02 0.07 0.01 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 49 50 51 A A A Frequencies -- 3038.8160 3058.1878 3061.7127 Red. masses -- 1.0389 1.0374 1.0630 Frc consts -- 5.6522 5.7164 5.8713 IR Inten -- 30.8212 10.4611 10.2218 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.69 -0.20 0.01 0.07 -0.02 0.00 0.01 0.00 2 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.12 -0.05 0.45 0.01 0.00 0.03 0.01 0.00 0.02 4 1 0.26 -0.28 -0.26 0.02 -0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 7 1 0.02 0.00 0.05 0.01 0.00 0.04 -0.07 -0.02 -0.20 8 1 0.02 0.15 -0.07 0.00 0.03 -0.01 0.02 0.15 -0.06 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.06 10 1 0.00 -0.01 0.01 0.01 0.13 -0.07 -0.05 -0.45 0.24 11 1 0.01 -0.02 -0.01 0.08 -0.14 -0.10 -0.34 0.56 0.42 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.03 15 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 -0.01 16 1 -0.01 0.01 -0.06 0.08 -0.05 0.60 0.02 -0.01 0.16 17 1 0.05 0.01 0.01 -0.48 -0.15 -0.12 -0.10 -0.03 -0.03 18 1 -0.04 0.03 0.03 0.36 -0.32 -0.26 0.09 -0.08 -0.07 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 -- 3082.7115 3089.6478 3110.3137 Red. masses -- 1.0944 1.0647 1.0983 Frc consts -- 6.1276 5.9881 6.2599 IR Inten -- 20.7874 14.8183 1.5474 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.07 -0.02 0.00 0.00 0.00 -0.05 -0.31 0.09 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.04 -0.02 3 1 -0.02 0.01 -0.08 0.00 0.00 0.00 0.08 -0.02 0.29 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.13 -0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 -0.08 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.32 0.07 0.82 0.01 0.00 0.01 -0.02 0.00 -0.04 8 1 -0.04 -0.30 0.13 0.00 -0.02 0.01 0.01 0.08 -0.04 9 6 0.01 -0.02 -0.02 -0.01 0.02 0.00 0.01 -0.07 0.01 10 1 0.00 -0.02 0.01 -0.02 -0.12 0.06 0.08 0.61 -0.35 11 1 -0.13 0.21 0.16 0.08 -0.12 -0.10 -0.18 0.28 0.23 12 6 0.00 0.00 0.00 -0.02 -0.03 0.06 -0.01 0.01 0.01 13 1 0.01 -0.03 -0.02 0.12 -0.34 -0.23 0.06 -0.16 -0.11 14 1 0.00 0.02 -0.01 0.08 0.75 -0.45 0.01 0.09 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 17 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.02 -0.02 18 1 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.03 0.02 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 -- 3112.6203 3132.6087 3137.8740 Red. masses -- 1.0981 1.1031 1.1023 Frc consts -- 6.2680 6.3779 6.3945 IR Inten -- 47.0433 0.4459 36.5559 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.54 -0.15 0.01 0.04 -0.03 0.01 0.03 -0.02 2 6 0.02 -0.07 0.03 0.02 -0.03 -0.06 0.01 -0.02 -0.05 3 1 -0.14 0.04 -0.49 0.14 -0.05 0.47 0.12 -0.04 0.40 4 1 -0.23 0.22 0.24 -0.34 0.35 0.32 -0.28 0.28 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.01 -0.11 0.01 0.00 0.02 0.02 0.01 0.05 8 1 0.01 0.10 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 9 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.36 -0.20 0.00 -0.01 0.00 0.00 0.01 -0.01 11 1 -0.10 0.15 0.12 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.02 0.06 0.00 -0.02 -0.07 16 1 0.00 0.00 -0.02 -0.07 0.04 -0.45 0.08 -0.06 0.57 17 1 0.00 0.00 0.00 -0.10 -0.03 -0.01 0.19 0.05 0.03 18 1 -0.02 0.02 0.01 0.29 -0.26 -0.20 -0.31 0.28 0.21 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 -- 3141.9102 3168.7574 3882.9440 Red. masses -- 1.1023 1.1058 1.0662 Frc consts -- 6.4111 6.5421 9.4712 IR Inten -- 20.7023 7.6209 20.2575 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 0.01 0.07 -0.04 0.01 0.10 -0.06 0.00 0.00 0.00 11 1 -0.01 0.02 0.02 -0.05 0.08 0.07 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.09 -0.02 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 -0.25 0.68 0.49 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.04 0.38 -0.24 0.00 0.00 0.00 15 6 -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.20 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.75 0.25 0.18 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.33 -0.31 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.87 0.39 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 -- 542.899542357.042442394.48896 X 0.99997 -0.00490 0.00645 Y 0.00554 0.99468 -0.10286 Z -0.00591 0.10289 0.99467 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15954 0.03675 0.03617 Rotational constants (GHZ): 3.32426 0.76568 0.75371 Zero-point vibrational energy 501710.4 (Joules/Mol) 119.91167 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.36 90.82 171.04 174.74 319.58 (Kelvin) 369.72 385.71 417.23 424.99 446.26 519.06 583.38 633.67 670.42 758.94 875.26 1056.16 1174.23 1222.01 1313.23 1363.59 1370.35 1422.68 1461.74 1469.60 1557.27 1581.58 1663.33 1719.77 1756.23 1799.12 1827.66 1867.30 1912.85 1938.53 1981.36 2016.07 2033.60 2042.79 2065.43 2127.11 2140.00 2144.99 2154.48 2168.78 2171.27 2199.64 4353.20 4372.17 4400.04 4405.12 4435.33 4445.31 4475.04 4478.36 4507.12 4514.70 4520.50 4559.13 5586.68 Zero-point correction= 0.191091 (Hartree/Particle) Thermal correction to Energy= 0.201952 Thermal correction to Enthalpy= 0.202897 Thermal correction to Gibbs Free Energy= 0.153976 Sum of electronic and zero-point Energies= -461.854607 Sum of electronic and thermal Energies= -461.843746 Sum of electronic and thermal Enthalpies= -461.842802 Sum of electronic and thermal Free Energies= -461.891723 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.727 39.437 102.962 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.506 Vibrational 124.950 33.476 31.509 Vibration 1 0.595 1.979 4.947 Vibration 2 0.597 1.972 4.357 Vibration 3 0.609 1.934 3.119 Vibration 4 0.609 1.931 3.077 Vibration 5 0.648 1.807 1.942 Vibration 6 0.667 1.751 1.682 Vibration 7 0.673 1.732 1.609 Vibration 8 0.686 1.692 1.474 Vibration 9 0.690 1.682 1.443 Vibration 10 0.699 1.654 1.361 Vibration 11 0.735 1.553 1.119 Vibration 12 0.770 1.458 0.943 Vibration 13 0.800 1.382 0.825 Vibration 14 0.823 1.326 0.749 Vibration 15 0.882 1.189 0.593 Vibration 16 0.967 1.014 0.436 Q Log10(Q) Ln(Q) Total Bot 0.150029D-70 -70.823824 -163.077882 Total V=0 0.118015D+18 17.071937 39.309588 Vib (Bot) 0.198378D-84 -84.702507 -195.034729 Vib (Bot) 1 0.441673D+01 0.645101 1.485401 Vib (Bot) 2 0.327022D+01 0.514577 1.184856 Vib (Bot) 3 0.171950D+01 0.235403 0.542036 Vib (Bot) 4 0.168212D+01 0.225856 0.520054 Vib (Bot) 5 0.889732D+00 -0.050741 -0.116834 Vib (Bot) 6 0.756977D+00 -0.120917 -0.278423 Vib (Bot) 7 0.721613D+00 -0.141695 -0.326266 Vib (Bot) 8 0.659458D+00 -0.180813 -0.416336 Vib (Bot) 9 0.645502D+00 -0.190103 -0.437728 Vib (Bot) 10 0.609587D+00 -0.214964 -0.494974 Vib (Bot) 11 0.507805D+00 -0.294303 -0.677657 Vib (Bot) 12 0.437810D+00 -0.358714 -0.825970 Vib (Bot) 13 0.392380D+00 -0.406293 -0.935523 Vib (Bot) 14 0.363217D+00 -0.439833 -1.012754 Vib (Bot) 15 0.303894D+00 -0.517278 -1.191076 Vib (Bot) 16 0.243350D+00 -0.613768 -1.413254 Vib (V=0) 0.156047D+04 3.193255 7.352741 Vib (V=0) 1 0.494495D+01 0.694162 1.598366 Vib (V=0) 2 0.380822D+01 0.580722 1.337162 Vib (V=0) 3 0.229072D+01 0.359973 0.828868 Vib (V=0) 4 0.225486D+01 0.353119 0.813086 Vib (V=0) 5 0.152060D+01 0.182015 0.419105 Vib (V=0) 6 0.140720D+01 0.148356 0.341603 Vib (V=0) 7 0.137791D+01 0.139221 0.320568 Vib (V=0) 8 0.132758D+01 0.123060 0.283356 Vib (V=0) 9 0.131650D+01 0.119421 0.274977 Vib (V=0) 10 0.128841D+01 0.110055 0.253412 Vib (V=0) 11 0.121265D+01 0.083735 0.192806 Vib (V=0) 12 0.116459D+01 0.066172 0.152368 Vib (V=0) 13 0.113558D+01 0.055218 0.127144 Vib (V=0) 14 0.111800D+01 0.048443 0.111543 Vib (V=0) 15 0.108511D+01 0.035473 0.081680 Vib (V=0) 16 0.105607D+01 0.023695 0.054559 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.626608D+06 5.796996 13.348077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000626 0.000006531 -0.000002937 2 6 0.000015682 0.000009347 0.000015865 3 1 -0.000000121 -0.000000987 0.000003998 4 1 0.000007385 -0.000005009 -0.000005317 5 6 -0.000021569 -0.000017743 -0.000101292 6 6 -0.000024054 0.000013645 0.000030823 7 1 0.000001089 -0.000000299 0.000003113 8 1 0.000001062 0.000005463 -0.000007206 9 6 0.000031632 -0.000001066 0.000007202 10 1 -0.000006977 0.000002904 -0.000000491 11 1 -0.000009848 0.000006041 0.000005383 12 6 -0.000067866 -0.000051638 0.000031053 13 1 0.000020986 -0.000007431 -0.000012399 14 1 -0.000011346 0.000008971 -0.000002066 15 6 0.000004151 -0.000001818 0.000005811 16 1 0.000000987 0.000001695 0.000007544 17 1 -0.000003000 -0.000005419 -0.000004974 18 1 0.000005593 -0.000006219 -0.000001136 19 8 -0.000001844 -0.000017220 0.000071213 20 1 0.000011531 0.000016964 -0.000012413 21 8 0.000033261 0.000101718 -0.000052363 22 8 0.000012641 -0.000058430 0.000020592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101718 RMS 0.000027072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062342 RMS 0.000013701 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 --- 0.00198 0.00240 0.00298 0.00345 0.00405 Eigenvalues --- 0.00446 0.00591 0.03298 0.03702 0.03832 Eigenvalues --- 0.04031 0.04348 0.04434 0.04459 0.04519 Eigenvalues --- 0.04588 0.04644 0.05756 0.06715 0.07026 Eigenvalues --- 0.07204 0.07783 0.09564 0.10367 0.11779 Eigenvalues --- 0.12174 0.12565 0.13029 0.13687 0.13870 Eigenvalues --- 0.14323 0.14978 0.16307 0.17538 0.19381 Eigenvalues --- 0.19907 0.22945 0.23908 0.26397 0.27613 Eigenvalues --- 0.28317 0.29452 0.30706 0.32699 0.32830 Eigenvalues --- 0.33355 0.33480 0.33636 0.34108 0.34198 Eigenvalues --- 0.34239 0.34467 0.34551 0.34609 0.35030 Eigenvalues --- 0.35176 0.35847 0.37735 0.53763 0.54268 Angle between quadratic step and forces= 74.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030757 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06552 -0.00001 0.00000 -0.00002 -0.00002 2.06549 R2 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R3 2.05895 -0.00001 0.00000 -0.00004 -0.00004 2.05891 R4 2.88515 -0.00003 0.00000 -0.00011 -0.00011 2.88504 R5 2.90620 -0.00004 0.00000 -0.00019 -0.00019 2.90602 R6 2.87484 -0.00001 0.00000 -0.00005 -0.00005 2.87479 R7 2.70500 0.00006 0.00000 0.00026 0.00026 2.70525 R8 2.06410 0.00000 0.00000 0.00000 0.00000 2.06409 R9 2.07020 -0.00001 0.00000 -0.00002 -0.00002 2.07018 R10 2.88599 0.00000 0.00000 0.00003 0.00003 2.88602 R11 2.06046 0.00000 0.00000 0.00001 0.00001 2.06047 R12 2.06336 -0.00001 0.00000 -0.00004 -0.00004 2.06332 R13 2.86575 -0.00002 0.00000 -0.00008 -0.00008 2.86567 R14 2.05225 -0.00002 0.00000 -0.00006 -0.00006 2.05219 R15 2.05956 -0.00001 0.00000 -0.00004 -0.00004 2.05952 R16 2.73592 0.00005 0.00000 0.00026 0.00026 2.73617 R17 2.06026 -0.00001 0.00000 -0.00002 -0.00002 2.06024 R18 2.05785 -0.00001 0.00000 -0.00002 -0.00002 2.05783 R19 2.05829 -0.00001 0.00000 -0.00003 -0.00003 2.05826 R20 1.81093 -0.00002 0.00000 -0.00004 -0.00004 1.81090 R21 2.46021 -0.00006 0.00000 -0.00017 -0.00017 2.46004 A1 1.88077 0.00000 0.00000 -0.00002 -0.00002 1.88075 A2 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A3 1.93383 0.00000 0.00000 0.00001 0.00001 1.93384 A4 1.89524 0.00000 0.00000 0.00001 0.00001 1.89524 A5 1.93946 0.00000 0.00000 0.00002 0.00002 1.93948 A6 1.91961 0.00000 0.00000 0.00000 0.00000 1.91960 A7 1.90756 0.00000 0.00000 0.00010 0.00010 1.90766 A8 1.92675 0.00000 0.00000 0.00006 0.00006 1.92681 A9 1.90682 -0.00001 0.00000 -0.00009 -0.00009 1.90674 A10 1.95703 -0.00001 0.00000 0.00007 0.00007 1.95709 A11 1.92358 0.00000 0.00000 -0.00005 -0.00005 1.92353 A12 1.84089 0.00000 0.00000 -0.00009 -0.00009 1.84079 A13 1.88655 0.00000 0.00000 0.00000 0.00000 1.88655 A14 1.87917 0.00000 0.00000 0.00008 0.00008 1.87925 A15 2.04676 0.00000 0.00000 0.00002 0.00002 2.04678 A16 1.84988 0.00000 0.00000 -0.00006 -0.00006 1.84982 A17 1.88094 0.00000 0.00000 -0.00006 -0.00006 1.88087 A18 1.91097 0.00000 0.00000 0.00001 0.00001 1.91099 A19 1.92911 -0.00001 0.00000 -0.00008 -0.00008 1.92903 A20 1.89075 -0.00001 0.00000 -0.00006 -0.00006 1.89069 A21 1.99822 0.00002 0.00000 0.00010 0.00010 1.99831 A22 1.86101 0.00000 0.00000 0.00002 0.00002 1.86103 A23 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A24 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A25 1.97406 0.00001 0.00000 0.00009 0.00009 1.97415 A26 1.95202 0.00000 0.00000 0.00011 0.00011 1.95213 A27 1.92188 -0.00003 0.00000 -0.00024 -0.00024 1.92164 A28 1.90898 0.00000 0.00000 0.00010 0.00010 1.90908 A29 1.88236 -0.00001 0.00000 -0.00021 -0.00021 1.88216 A30 1.81678 0.00002 0.00000 0.00015 0.00015 1.81693 A31 1.92928 0.00000 0.00000 0.00001 0.00001 1.92929 A32 1.93919 0.00000 0.00000 0.00002 0.00002 1.93921 A33 1.91891 0.00000 0.00000 -0.00004 -0.00004 1.91887 A34 1.89359 0.00000 0.00000 -0.00001 -0.00001 1.89358 A35 1.89693 0.00000 0.00000 0.00000 0.00000 1.89693 A36 1.88480 0.00000 0.00000 0.00002 0.00002 1.88482 A37 1.89560 0.00000 0.00000 -0.00009 -0.00009 1.89551 A38 1.94566 0.00006 0.00000 0.00016 0.00016 1.94582 D1 0.96372 0.00000 0.00000 -0.00005 -0.00005 0.96367 D2 3.12406 0.00000 0.00000 0.00013 0.00013 3.12419 D3 -1.14231 0.00000 0.00000 0.00000 0.00000 -1.14230 D4 -1.12671 0.00000 0.00000 -0.00004 -0.00004 -1.12675 D5 1.03362 0.00000 0.00000 0.00015 0.00015 1.03377 D6 3.05045 0.00000 0.00000 0.00002 0.00002 3.05047 D7 3.05729 0.00000 0.00000 -0.00005 -0.00005 3.05724 D8 -1.06556 0.00000 0.00000 0.00013 0.00013 -1.06543 D9 0.95126 0.00000 0.00000 0.00000 0.00000 0.95127 D10 0.86186 0.00000 0.00000 -0.00008 -0.00008 0.86178 D11 -1.12942 0.00000 0.00000 -0.00005 -0.00005 -1.12948 D12 2.99080 0.00000 0.00000 -0.00015 -0.00015 2.99065 D13 -1.28052 0.00000 0.00000 -0.00027 -0.00027 -1.28078 D14 3.01139 0.00000 0.00000 -0.00024 -0.00024 3.01115 D15 0.84842 -0.00001 0.00000 -0.00034 -0.00034 0.84809 D16 2.95764 0.00000 0.00000 -0.00016 -0.00016 2.95747 D17 0.96635 0.00000 0.00000 -0.00013 -0.00013 0.96622 D18 -1.19661 0.00000 0.00000 -0.00023 -0.00023 -1.19684 D19 -1.16591 0.00000 0.00000 0.00032 0.00032 -1.16559 D20 3.01392 0.00000 0.00000 0.00032 0.00032 3.01423 D21 0.92840 0.00000 0.00000 0.00030 0.00030 0.92871 D22 0.96557 0.00000 0.00000 0.00053 0.00053 0.96610 D23 -1.13779 0.00000 0.00000 0.00053 0.00053 -1.13726 D24 3.05988 0.00000 0.00000 0.00051 0.00051 3.06039 D25 3.05950 0.00000 0.00000 0.00045 0.00045 3.05995 D26 0.95614 0.00000 0.00000 0.00044 0.00044 0.95658 D27 -1.12937 0.00000 0.00000 0.00043 0.00043 -1.12894 D28 0.87040 0.00000 0.00000 0.00119 0.00119 0.87159 D29 -1.22582 0.00000 0.00000 0.00115 0.00115 -1.22467 D30 2.94153 0.00001 0.00000 0.00116 0.00116 2.94268 D31 -1.07778 0.00000 0.00000 0.00011 0.00011 -1.07767 D32 -3.11084 0.00001 0.00000 0.00016 0.00016 -3.11068 D33 1.06801 0.00001 0.00000 0.00013 0.00013 1.06815 D34 1.05406 0.00000 0.00000 0.00008 0.00008 1.05414 D35 -0.97900 0.00000 0.00000 0.00013 0.00013 -0.97887 D36 -3.08333 0.00000 0.00000 0.00010 0.00010 -3.08324 D37 3.05862 0.00000 0.00000 -0.00002 -0.00002 3.05860 D38 1.02556 0.00000 0.00000 0.00003 0.00003 1.02559 D39 -1.07877 0.00000 0.00000 0.00000 0.00000 -1.07877 D40 -1.17718 -0.00001 0.00000 -0.00021 -0.00021 -1.17739 D41 0.98755 0.00000 0.00000 0.00007 0.00007 0.98762 D42 2.99863 0.00001 0.00000 0.00016 0.00016 2.99880 D43 0.98718 -0.00001 0.00000 -0.00024 -0.00024 0.98694 D44 -3.13128 0.00000 0.00000 0.00004 0.00004 -3.13124 D45 -1.12020 0.00001 0.00000 0.00014 0.00014 -1.12006 D46 2.99844 -0.00001 0.00000 -0.00020 -0.00020 2.99824 D47 -1.12002 0.00000 0.00000 0.00008 0.00008 -1.11994 D48 0.89107 0.00001 0.00000 0.00017 0.00017 0.89124 D49 1.30693 0.00000 0.00000 0.00106 0.00106 1.30799 D50 -0.85465 0.00001 0.00000 0.00124 0.00124 -0.85341 D51 -2.88131 0.00000 0.00000 0.00115 0.00115 -2.88016 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-6.519242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5268 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5379 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5213 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4314 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0955 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5272 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5165 -DE/DX = 0.0 ! ! R14 R(12,13) 1.086 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4478 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3019 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.7604 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4975 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8003 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5891 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1231 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9854 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2954 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3948 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.253 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1293 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.2129 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.4749 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0913 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6684 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.2705 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.9902 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7696 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4908 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.5299 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.3318 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.4893 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6279 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5484 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.9968 -DE/DX = 0.0 ! ! A25 A(9,12,13) 113.1054 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8426 -DE/DX = 0.0 ! ! A27 A(9,12,21) 110.1157 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3765 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.8514 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.094 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.5395 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1074 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9454 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4947 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6861 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9911 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6096 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.4779 -DE/DX = 0.0001 ! ! D1 D(1,2,5,6) 55.2173 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.9953 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.4493 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.5557 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.2223 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.7777 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.1699 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.0521 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.5033 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 49.3809 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -64.7113 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 171.3601 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -73.3681 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 172.5397 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 48.611 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 169.46 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.3678 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.5608 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.8016 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.6848 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.1936 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.323 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.1905 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.3183 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.2965 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.783 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.7082 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 49.8703 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -70.2344 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 168.5371 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.7523 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -178.238 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 61.1927 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.3931 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.0926 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -176.662 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.2459 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.7602 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -61.8092 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -67.4472 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 56.5825 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 171.8091 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 56.5612 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -179.4091 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -64.1825 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 171.7981 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -64.1722 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 51.0544 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 74.8813 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -48.968 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 19:38:29 2018.