Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8205017/Gau-92256.inp" -scrdir="/scratch/8205017/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 92261. 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 25-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=24-mhp-avtz-17ooh-ts40.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.37789 -0.32287 -1.05304 1 2.53826 -1.31375 -1.49319 1 2.12732 0.37937 -1.85298 1 3.31181 0.00252 -0.58309 6 1.25255 -0.3811 -0.01381 6 -0.07392 -0.8009 -0.68242 1 0.05106 -1.82025 -1.06937 1 -0.25317 -0.15899 -1.55085 6 -1.31981 -0.78558 0.21217 1 -1.18533 -1.44114 1.07934 6 -2.59318 -1.17063 -0.53845 1 -2.50065 -2.18591 -0.94111 1 -3.45491 -1.14316 0.13601 1 -2.77479 -0.47946 -1.36667 6 1.63859 -1.25361 1.18284 1 0.88536 -1.21059 1.9748 1 1.75468 -2.29518 0.86311 1 2.59062 -0.91662 1.60511 8 1.10594 0.94783 0.59945 8 0.70973 1.90114 -0.31671 1 -0.4787 1.87351 -0.20705 8 -1.48587 0.5041 0.86929 8 -1.61784 1.52165 -0.05677 Add virtual bond connecting atoms H21 and O20 Dist= 2.26D+00. Add virtual bond connecting atoms H21 and O23 Dist= 2.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5329 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5436 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5304 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4709 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5339 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0954 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5275 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.4569 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0946 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3803 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.1938 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.2017 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.3822 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6823 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4341 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.202 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5756 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6167 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2719 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.3364 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.5042 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 108.7542 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.602 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.9151 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.3698 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9056 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.9568 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.2731 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4737 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.9038 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.8944 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.8562 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.8308 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 111.3752 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.9082 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 100.7608 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 110.4727 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.0987 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.3142 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5598 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.4235 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.7304 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.6595 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.7159 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.9076 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2122 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7613 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.9083 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2438 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 112.0787 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 102.0519 calculate D2E/DX2 analytically ! ! A39 A(20,21,23) 164.1464 calculate D2E/DX2 analytically ! ! A40 A(9,22,23) 111.1235 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 102.0545 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.9297 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 65.2971 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 177.4409 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.2759 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -174.4973 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -62.3535 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.3938 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -54.3794 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 57.7644 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 63.78 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -51.439 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -174.9022 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -62.2753 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -177.4943 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.0425 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -176.2882 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 68.4927 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -54.9705 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.7856 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -65.3886 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.8296 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.7793 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 60.0465 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.2647 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 57.67 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 178.4958 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -62.286 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 63.8771 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -57.0117 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -178.0375 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -58.0646 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 178.1724 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 53.2616 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 63.2541 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -60.5089 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) 174.5803 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 178.4398 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 54.6768 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -70.234 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 60.5616 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.8139 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -59.6006 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -63.7232 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 55.9013 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 176.1147 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -174.0377 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) -54.4132 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 65.8001 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,23) 59.7799 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,23) 177.3964 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,23) -66.4402 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) 92.4113 calculate D2E/DX2 analytically ! ! D53 D(19,20,21,23) -36.778 calculate D2E/DX2 analytically ! ! D54 D(20,21,23,22) 35.5516 calculate D2E/DX2 analytically ! ! D55 D(9,22,23,21) -91.2228 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377890 -0.322873 -1.053037 2 1 0 2.538260 -1.313745 -1.493186 3 1 0 2.127325 0.379369 -1.852981 4 1 0 3.311814 0.002517 -0.583094 5 6 0 1.252554 -0.381101 -0.013808 6 6 0 -0.073924 -0.800895 -0.682417 7 1 0 0.051064 -1.820250 -1.069375 8 1 0 -0.253172 -0.158988 -1.550853 9 6 0 -1.319805 -0.785578 0.212171 10 1 0 -1.185325 -1.441138 1.079339 11 6 0 -2.593180 -1.170630 -0.538445 12 1 0 -2.500651 -2.185914 -0.941106 13 1 0 -3.454910 -1.143160 0.136009 14 1 0 -2.774794 -0.479460 -1.366673 15 6 0 1.638589 -1.253611 1.182837 16 1 0 0.885362 -1.210590 1.974798 17 1 0 1.754682 -2.295183 0.863110 18 1 0 2.590616 -0.916624 1.605113 19 8 0 1.105936 0.947825 0.599451 20 8 0 0.709733 1.901142 -0.316705 21 1 0 -0.478697 1.873505 -0.207045 22 8 0 -1.485874 0.504102 0.869287 23 8 0 -1.617836 1.521654 -0.056765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096028 0.000000 3 H 1.093543 1.779032 0.000000 4 H 1.094961 1.777414 1.776976 0.000000 5 C 1.532895 2.170581 2.173959 2.170668 0.000000 6 C 2.525323 2.782780 2.758395 3.481172 1.543635 7 H 2.767042 2.573384 3.124615 3.767153 2.151499 8 H 2.682753 3.021404 2.459243 3.697535 2.163112 9 C 3.935454 4.251102 4.183857 4.765022 2.613752 10 H 4.300470 4.527604 4.783973 5.007203 2.874353 11 C 5.069027 5.221464 5.139423 6.020567 3.960842 12 H 5.223372 5.143549 5.369391 6.221105 4.266589 13 H 6.009015 6.213008 6.118458 6.900597 4.771100 14 H 5.164595 5.379645 5.000485 6.155737 4.249641 15 C 2.532187 2.823849 3.481620 2.737892 1.530443 16 H 3.490482 3.843127 4.326931 3.728553 2.185735 17 H 2.819577 2.670083 3.830045 3.129791 2.164446 18 H 2.731951 3.124084 3.721915 2.480564 2.167510 19 O 2.441978 3.397849 2.716763 2.675428 1.470928 20 O 2.875965 3.881123 2.585634 3.232115 2.365382 21 H 3.701333 4.573265 3.425332 4.243817 2.849179 22 O 4.394074 5.007944 4.525650 5.037738 3.010387 23 O 4.512279 5.232201 4.307834 5.185195 3.444047 6 7 8 9 10 6 C 0.000000 7 H 1.097471 0.000000 8 H 1.094694 1.756181 0.000000 9 C 1.533865 2.142939 2.153735 0.000000 10 H 2.179199 2.507859 3.070949 1.095365 0.000000 11 C 2.550310 2.774152 2.742996 1.527473 2.161586 12 H 2.806101 2.580971 3.087294 2.164575 2.523286 13 H 3.495430 3.768721 3.750363 2.166181 2.475819 14 H 2.804679 3.141907 2.548569 2.168744 3.071516 15 C 2.572319 2.813143 3.500003 3.148546 2.832026 16 H 2.854623 3.214767 3.851278 2.854864 2.267762 17 H 2.822295 2.619613 3.797634 3.486416 3.069167 18 H 3.513682 3.797203 4.315236 4.153174 3.848283 19 O 2.468456 3.399996 2.774170 3.006475 3.344744 20 O 2.837053 3.853455 2.587362 3.408401 4.087911 21 H 2.746313 3.829894 2.446980 2.820271 3.625047 22 O 2.470709 3.394584 2.795768 1.456933 1.979497 23 O 2.858205 3.870262 2.630430 2.341894 3.202489 11 12 13 14 15 11 C 0.000000 12 H 1.096129 0.000000 13 H 1.094633 1.777111 0.000000 14 H 1.093920 1.779957 1.777951 0.000000 15 C 4.569198 4.744853 5.201133 5.155314 0.000000 16 H 4.291648 4.573712 4.714197 5.009663 1.093803 17 H 4.704559 4.623310 5.384764 5.365159 1.095708 18 H 5.615256 5.832266 6.225590 6.149004 1.094638 19 O 4.412042 5.020070 5.038682 4.578521 2.338884 20 O 4.515992 5.234546 5.178511 4.348750 3.614397 21 H 3.721239 4.594130 4.251564 3.486150 4.024118 22 O 2.452053 3.397570 2.669882 2.761924 3.598630 23 O 2.903740 3.912478 3.242412 2.656853 4.454550 16 17 18 19 20 16 H 0.000000 17 H 1.779862 0.000000 18 H 1.769456 1.774762 0.000000 19 O 2.568849 3.317754 2.586852 0.000000 20 O 3.868424 4.482524 3.894985 1.380265 0.000000 21 H 4.016558 4.848832 4.526524 2.004590 1.193799 22 O 3.128112 4.282200 4.379232 2.643328 2.859893 23 O 4.225921 5.175741 5.139855 2.859866 2.372585 21 22 23 21 H 0.000000 22 O 2.012004 0.000000 23 O 1.201674 1.382172 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377890 -0.322873 -1.053037 2 1 0 2.538260 -1.313745 -1.493186 3 1 0 2.127325 0.379369 -1.852981 4 1 0 3.311814 0.002517 -0.583094 5 6 0 1.252554 -0.381101 -0.013808 6 6 0 -0.073924 -0.800895 -0.682417 7 1 0 0.051064 -1.820250 -1.069375 8 1 0 -0.253172 -0.158988 -1.550853 9 6 0 -1.319805 -0.785578 0.212171 10 1 0 -1.185325 -1.441138 1.079339 11 6 0 -2.593180 -1.170630 -0.538445 12 1 0 -2.500651 -2.185914 -0.941106 13 1 0 -3.454910 -1.143160 0.136009 14 1 0 -2.774794 -0.479460 -1.366673 15 6 0 1.638589 -1.253611 1.182837 16 1 0 0.885362 -1.210590 1.974798 17 1 0 1.754682 -2.295183 0.863110 18 1 0 2.590616 -0.916624 1.605113 19 8 0 1.105936 0.947825 0.599451 20 8 0 0.709733 1.901142 -0.316705 21 1 0 -0.478697 1.873505 -0.207045 22 8 0 -1.485874 0.504102 0.869287 23 8 0 -1.617836 1.521654 -0.056765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8661877 1.0847134 0.8762818 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.1880047263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 625.1718255097 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.78D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165284818 A.U. after 20 cycles NFock= 20 Conv=0.46D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.10850027D+03 **** Warning!!: The largest beta MO coefficient is 0.11960988D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.68D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 6.61D-03 2.30D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 2.13D-04 4.05D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 3.86D-06 2.73D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 5.38D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 8.62D-10 2.91D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.05D-11 3.42D-07. 51 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-13 2.88D-08. 17 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.11D-14 6.76D-09. 9 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.94D-15 3.40D-09. 4 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.35D-15 2.33D-09. 4 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.95D-14 6.95D-09. 4 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 9.61D-15 6.05D-09. 4 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 3.46D-14 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 555 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34879 -19.34652 -19.31243 -19.31234 -10.37167 Alpha occ. eigenvalues -- -10.36354 -10.30703 -10.29534 -10.29238 -10.28998 Alpha occ. eigenvalues -- -1.26658 -1.24420 -1.02212 -0.98031 -0.90780 Alpha occ. eigenvalues -- -0.86067 -0.80805 -0.80456 -0.70881 -0.68526 Alpha occ. eigenvalues -- -0.63264 -0.61283 -0.59788 -0.57205 -0.56831 Alpha occ. eigenvalues -- -0.55278 -0.53762 -0.51100 -0.50024 -0.49364 Alpha occ. eigenvalues -- -0.48923 -0.48171 -0.47658 -0.47055 -0.45227 Alpha occ. eigenvalues -- -0.43135 -0.42387 -0.40665 -0.38193 -0.36743 Alpha occ. eigenvalues -- -0.33804 Alpha virt. eigenvalues -- 0.02429 0.03304 0.03403 0.04218 0.05024 Alpha virt. eigenvalues -- 0.05275 0.05664 0.05881 0.06661 0.07420 Alpha virt. eigenvalues -- 0.07570 0.07885 0.09300 0.09865 0.10543 Alpha virt. eigenvalues -- 0.10693 0.10987 0.11189 0.11632 0.12006 Alpha virt. eigenvalues -- 0.12576 0.13196 0.13520 0.14148 0.14240 Alpha virt. eigenvalues -- 0.14408 0.14829 0.15275 0.15446 0.15587 Alpha virt. eigenvalues -- 0.16123 0.16867 0.17032 0.17702 0.18433 Alpha virt. eigenvalues -- 0.18816 0.19200 0.19732 0.20565 0.20696 Alpha virt. eigenvalues -- 0.21347 0.21818 0.22342 0.22968 0.23125 Alpha virt. eigenvalues -- 0.23583 0.23891 0.24279 0.24380 0.24847 Alpha virt. eigenvalues -- 0.25645 0.25998 0.27018 0.27235 0.27675 Alpha virt. eigenvalues -- 0.28265 0.28582 0.29057 0.29617 0.29936 Alpha virt. eigenvalues -- 0.30517 0.31083 0.31525 0.31601 0.32233 Alpha virt. eigenvalues -- 0.32617 0.33183 0.33553 0.33969 0.34551 Alpha virt. eigenvalues -- 0.34724 0.35112 0.35726 0.36279 0.36561 Alpha virt. eigenvalues -- 0.37241 0.37517 0.37913 0.38050 0.38198 Alpha virt. eigenvalues -- 0.38650 0.39450 0.39783 0.40065 0.40192 Alpha virt. eigenvalues -- 0.41056 0.41300 0.42071 0.42799 0.43053 Alpha virt. eigenvalues -- 0.43571 0.43861 0.44383 0.44651 0.44924 Alpha virt. eigenvalues -- 0.44992 0.45618 0.46202 0.46655 0.46982 Alpha virt. eigenvalues -- 0.47347 0.47571 0.48303 0.49355 0.49537 Alpha virt. eigenvalues -- 0.49836 0.50207 0.50466 0.50890 0.51225 Alpha virt. eigenvalues -- 0.51882 0.52456 0.52897 0.53159 0.53398 Alpha virt. eigenvalues -- 0.53865 0.54322 0.55548 0.55952 0.56474 Alpha virt. eigenvalues -- 0.56787 0.57534 0.57862 0.58260 0.58918 Alpha virt. eigenvalues -- 0.59128 0.60521 0.60612 0.61212 0.61768 Alpha virt. eigenvalues -- 0.62196 0.62657 0.63260 0.63896 0.64424 Alpha virt. eigenvalues -- 0.65120 0.65429 0.65740 0.66223 0.67498 Alpha virt. eigenvalues -- 0.67814 0.68881 0.69245 0.70139 0.70346 Alpha virt. eigenvalues -- 0.71193 0.72881 0.73412 0.73561 0.74933 Alpha virt. eigenvalues -- 0.75388 0.76597 0.76734 0.77203 0.78021 Alpha virt. eigenvalues -- 0.78139 0.78599 0.79522 0.80162 0.80387 Alpha virt. eigenvalues -- 0.80856 0.81014 0.81873 0.81984 0.83298 Alpha virt. eigenvalues -- 0.83950 0.84375 0.85634 0.86088 0.86516 Alpha virt. eigenvalues -- 0.87250 0.88139 0.88362 0.88981 0.89440 Alpha virt. eigenvalues -- 0.89692 0.90397 0.90660 0.91583 0.91979 Alpha virt. eigenvalues -- 0.92856 0.92947 0.93509 0.94507 0.94885 Alpha virt. eigenvalues -- 0.95039 0.95532 0.96132 0.96460 0.97220 Alpha virt. eigenvalues -- 0.97753 0.98085 0.99102 0.99463 0.99611 Alpha virt. eigenvalues -- 1.00046 1.01520 1.01772 1.01909 1.03627 Alpha virt. eigenvalues -- 1.04182 1.05451 1.05970 1.06779 1.07274 Alpha virt. eigenvalues -- 1.07772 1.07993 1.08010 1.08633 1.09908 Alpha virt. eigenvalues -- 1.10125 1.11005 1.11534 1.11656 1.12433 Alpha virt. eigenvalues -- 1.12771 1.12889 1.13706 1.14333 1.15252 Alpha virt. eigenvalues -- 1.15561 1.16639 1.16860 1.17549 1.17724 Alpha virt. eigenvalues -- 1.19171 1.19725 1.20011 1.21230 1.21699 Alpha virt. eigenvalues -- 1.22244 1.23782 1.24054 1.25151 1.25258 Alpha virt. eigenvalues -- 1.26317 1.26878 1.28121 1.28421 1.29835 Alpha virt. eigenvalues -- 1.30219 1.30375 1.30783 1.31820 1.32431 Alpha virt. eigenvalues -- 1.32539 1.33292 1.33762 1.35036 1.35990 Alpha virt. eigenvalues -- 1.36327 1.36971 1.37329 1.37759 1.38703 Alpha virt. eigenvalues -- 1.39210 1.40652 1.41195 1.41876 1.42479 Alpha virt. eigenvalues -- 1.44128 1.44805 1.45204 1.45766 1.46327 Alpha virt. eigenvalues -- 1.46975 1.48037 1.48772 1.49206 1.50342 Alpha virt. eigenvalues -- 1.51180 1.51279 1.51773 1.53266 1.53568 Alpha virt. eigenvalues -- 1.53779 1.54399 1.55338 1.55717 1.56239 Alpha virt. eigenvalues -- 1.56851 1.57873 1.58885 1.59117 1.59709 Alpha virt. eigenvalues -- 1.60428 1.60557 1.61069 1.61419 1.62404 Alpha virt. eigenvalues -- 1.62977 1.63785 1.64176 1.65019 1.65899 Alpha virt. eigenvalues -- 1.66185 1.66983 1.67649 1.68237 1.68925 Alpha virt. eigenvalues -- 1.69545 1.69974 1.70335 1.71302 1.72104 Alpha virt. eigenvalues -- 1.72715 1.73584 1.74363 1.75969 1.76291 Alpha virt. eigenvalues -- 1.77151 1.77500 1.78303 1.78726 1.79326 Alpha virt. eigenvalues -- 1.80316 1.80607 1.81622 1.82179 1.82535 Alpha virt. eigenvalues -- 1.83116 1.84513 1.85407 1.86221 1.86407 Alpha virt. eigenvalues -- 1.87192 1.87599 1.88634 1.89183 1.90171 Alpha virt. eigenvalues -- 1.90999 1.92227 1.93066 1.94084 1.94788 Alpha virt. eigenvalues -- 1.95991 1.96820 1.97201 1.98326 1.98930 Alpha virt. eigenvalues -- 2.00262 2.00664 2.01016 2.01916 2.02551 Alpha virt. eigenvalues -- 2.04194 2.05553 2.05760 2.06562 2.07969 Alpha virt. eigenvalues -- 2.08631 2.10191 2.10404 2.10833 2.11693 Alpha virt. eigenvalues -- 2.11720 2.13658 2.14621 2.15490 2.17410 Alpha virt. eigenvalues -- 2.18065 2.18527 2.19975 2.20795 2.21635 Alpha virt. eigenvalues -- 2.22070 2.23262 2.23354 2.24017 2.25645 Alpha virt. eigenvalues -- 2.26370 2.27527 2.28452 2.29038 2.31081 Alpha virt. eigenvalues -- 2.31912 2.33683 2.34013 2.35237 2.35461 Alpha virt. eigenvalues -- 2.36560 2.37861 2.38983 2.39464 2.40555 Alpha virt. eigenvalues -- 2.42532 2.44217 2.44455 2.47538 2.48242 Alpha virt. eigenvalues -- 2.49594 2.50839 2.52384 2.53435 2.55238 Alpha virt. eigenvalues -- 2.55788 2.56923 2.57847 2.58704 2.61812 Alpha virt. eigenvalues -- 2.62200 2.62679 2.64825 2.67484 2.69034 Alpha virt. eigenvalues -- 2.69915 2.72307 2.73028 2.74453 2.76526 Alpha virt. eigenvalues -- 2.77857 2.79902 2.81648 2.81838 2.84599 Alpha virt. eigenvalues -- 2.88871 2.89306 2.90276 2.91356 2.95437 Alpha virt. eigenvalues -- 2.96872 2.97378 2.97745 3.00774 3.01352 Alpha virt. eigenvalues -- 3.02417 3.04387 3.05876 3.07728 3.08297 Alpha virt. eigenvalues -- 3.10909 3.12815 3.16264 3.17646 3.18784 Alpha virt. eigenvalues -- 3.19639 3.21317 3.22111 3.23580 3.25694 Alpha virt. eigenvalues -- 3.27702 3.28511 3.29707 3.31424 3.33154 Alpha virt. eigenvalues -- 3.34918 3.36126 3.36742 3.37427 3.40420 Alpha virt. eigenvalues -- 3.40778 3.40989 3.42570 3.42983 3.44291 Alpha virt. eigenvalues -- 3.44571 3.46178 3.47940 3.48813 3.49793 Alpha virt. eigenvalues -- 3.50189 3.50896 3.52966 3.53947 3.54326 Alpha virt. eigenvalues -- 3.55193 3.56160 3.57394 3.57885 3.59089 Alpha virt. eigenvalues -- 3.59308 3.60872 3.62156 3.62527 3.63706 Alpha virt. eigenvalues -- 3.64700 3.65698 3.67605 3.68050 3.69239 Alpha virt. eigenvalues -- 3.70874 3.72544 3.72881 3.73275 3.75042 Alpha virt. eigenvalues -- 3.76183 3.77575 3.77852 3.78637 3.80018 Alpha virt. eigenvalues -- 3.82237 3.83201 3.83694 3.84036 3.85826 Alpha virt. eigenvalues -- 3.86764 3.87277 3.88940 3.89299 3.91823 Alpha virt. eigenvalues -- 3.92397 3.93226 3.94714 3.95955 3.96496 Alpha virt. eigenvalues -- 3.96931 3.98677 4.00293 4.00494 4.02398 Alpha virt. eigenvalues -- 4.02980 4.03505 4.05361 4.06191 4.06417 Alpha virt. eigenvalues -- 4.08452 4.09157 4.09274 4.10246 4.10905 Alpha virt. eigenvalues -- 4.11572 4.13295 4.15316 4.16444 4.16663 Alpha virt. eigenvalues -- 4.17603 4.18615 4.21029 4.21547 4.22985 Alpha virt. eigenvalues -- 4.24272 4.25484 4.27989 4.29771 4.31744 Alpha virt. eigenvalues -- 4.33157 4.34511 4.35835 4.36895 4.40185 Alpha virt. eigenvalues -- 4.40278 4.41302 4.43574 4.44047 4.45422 Alpha virt. eigenvalues -- 4.46739 4.49109 4.51164 4.52175 4.52614 Alpha virt. eigenvalues -- 4.53722 4.54424 4.55024 4.55369 4.57108 Alpha virt. eigenvalues -- 4.58348 4.59273 4.59757 4.61052 4.62245 Alpha virt. eigenvalues -- 4.63066 4.64439 4.66039 4.67144 4.70236 Alpha virt. eigenvalues -- 4.70781 4.71998 4.73603 4.75823 4.77290 Alpha virt. eigenvalues -- 4.79244 4.79823 4.80793 4.81667 4.82303 Alpha virt. eigenvalues -- 4.83280 4.86275 4.87252 4.89267 4.90216 Alpha virt. eigenvalues -- 4.92741 4.93205 4.94052 4.95732 4.97185 Alpha virt. eigenvalues -- 5.00010 5.01594 5.02448 5.04066 5.04695 Alpha virt. eigenvalues -- 5.05529 5.07676 5.08318 5.10463 5.11384 Alpha virt. eigenvalues -- 5.12047 5.12516 5.14431 5.15970 5.18010 Alpha virt. eigenvalues -- 5.18996 5.20483 5.21945 5.23086 5.24259 Alpha virt. eigenvalues -- 5.25435 5.25982 5.27064 5.30200 5.30570 Alpha virt. eigenvalues -- 5.32132 5.32877 5.34656 5.36110 5.36923 Alpha virt. eigenvalues -- 5.39155 5.41150 5.42465 5.46647 5.46768 Alpha virt. eigenvalues -- 5.51590 5.53205 5.54040 5.55238 5.58171 Alpha virt. eigenvalues -- 5.58957 5.62153 5.64008 5.66041 5.66254 Alpha virt. eigenvalues -- 5.67608 5.71914 5.73539 5.79546 5.81324 Alpha virt. eigenvalues -- 5.83528 5.84836 5.87107 5.88166 5.89867 Alpha virt. eigenvalues -- 5.91392 5.92778 5.96290 5.99338 6.00886 Alpha virt. eigenvalues -- 6.02353 6.04679 6.06338 6.08320 6.11992 Alpha virt. eigenvalues -- 6.20134 6.23982 6.29678 6.34269 6.35812 Alpha virt. eigenvalues -- 6.39870 6.40746 6.46725 6.49002 6.50362 Alpha virt. eigenvalues -- 6.52234 6.54774 6.55272 6.58958 6.59700 Alpha virt. eigenvalues -- 6.61030 6.64119 6.65067 6.67334 6.69120 Alpha virt. eigenvalues -- 6.72514 6.73646 6.75589 6.77990 6.79616 Alpha virt. eigenvalues -- 6.81908 6.86668 6.94429 6.95858 6.97901 Alpha virt. eigenvalues -- 7.01229 7.02213 7.03615 7.05326 7.06982 Alpha virt. eigenvalues -- 7.09187 7.11191 7.12475 7.15004 7.17999 Alpha virt. eigenvalues -- 7.18714 7.21929 7.26976 7.37828 7.41740 Alpha virt. eigenvalues -- 7.42982 7.45555 7.49088 7.53310 7.68448 Alpha virt. eigenvalues -- 7.77230 7.82149 7.91319 7.99798 8.14922 Alpha virt. eigenvalues -- 8.36969 8.49497 8.71129 14.38026 14.77340 Alpha virt. eigenvalues -- 15.39780 15.88912 17.25592 17.55486 17.64910 Alpha virt. eigenvalues -- 17.94912 18.47819 19.55863 Beta occ. eigenvalues -- -19.34302 -19.34074 -19.30395 -19.30391 -10.37186 Beta occ. eigenvalues -- -10.36374 -10.30682 -10.29535 -10.29216 -10.28977 Beta occ. eigenvalues -- -1.25068 -1.22802 -1.00740 -0.96306 -0.90114 Beta occ. eigenvalues -- -0.85437 -0.80760 -0.80338 -0.70428 -0.67868 Beta occ. eigenvalues -- -0.61262 -0.60646 -0.59186 -0.56870 -0.56116 Beta occ. eigenvalues -- -0.54017 -0.52122 -0.50047 -0.49605 -0.49076 Beta occ. eigenvalues -- -0.48493 -0.47610 -0.47283 -0.46104 -0.44576 Beta occ. eigenvalues -- -0.42973 -0.40481 -0.37336 -0.35702 -0.34962 Beta virt. eigenvalues -- -0.08397 0.02431 0.03321 0.03409 0.04241 Beta virt. eigenvalues -- 0.05042 0.05283 0.05681 0.05904 0.06654 Beta virt. eigenvalues -- 0.07447 0.07568 0.07926 0.09328 0.10080 Beta virt. eigenvalues -- 0.10568 0.10731 0.11019 0.11223 0.11749 Beta virt. eigenvalues -- 0.12106 0.12602 0.13290 0.13664 0.14261 Beta virt. eigenvalues -- 0.14340 0.14431 0.14885 0.15414 0.15607 Beta virt. eigenvalues -- 0.15767 0.16200 0.17025 0.17215 0.17755 Beta virt. eigenvalues -- 0.18487 0.18831 0.19240 0.19803 0.20672 Beta virt. eigenvalues -- 0.20758 0.21482 0.21885 0.22531 0.23049 Beta virt. eigenvalues -- 0.23205 0.23630 0.23905 0.24326 0.24447 Beta virt. eigenvalues -- 0.24917 0.25676 0.26101 0.27050 0.27335 Beta virt. eigenvalues -- 0.27708 0.28325 0.28698 0.29109 0.29645 Beta virt. eigenvalues -- 0.29969 0.30542 0.31114 0.31556 0.31654 Beta virt. eigenvalues -- 0.32297 0.32708 0.33275 0.33590 0.33980 Beta virt. eigenvalues -- 0.34581 0.34827 0.35133 0.35795 0.36309 Beta virt. eigenvalues -- 0.36698 0.37269 0.37558 0.37969 0.38139 Beta virt. eigenvalues -- 0.38350 0.38670 0.39534 0.39813 0.40125 Beta virt. eigenvalues -- 0.40518 0.41115 0.41396 0.42121 0.42939 Beta virt. eigenvalues -- 0.43117 0.43600 0.43903 0.44419 0.44685 Beta virt. eigenvalues -- 0.44965 0.45026 0.45784 0.46241 0.46740 Beta virt. eigenvalues -- 0.47027 0.47455 0.47654 0.48367 0.49398 Beta virt. eigenvalues -- 0.49581 0.49876 0.50287 0.50563 0.51025 Beta virt. eigenvalues -- 0.51385 0.51901 0.52547 0.52949 0.53208 Beta virt. eigenvalues -- 0.53451 0.53925 0.54415 0.55604 0.56003 Beta virt. eigenvalues -- 0.56493 0.56821 0.57570 0.57929 0.58353 Beta virt. eigenvalues -- 0.58975 0.59172 0.60560 0.60645 0.61242 Beta virt. eigenvalues -- 0.61820 0.62294 0.62679 0.63296 0.64029 Beta virt. eigenvalues -- 0.64503 0.65149 0.65569 0.65792 0.66317 Beta virt. eigenvalues -- 0.67585 0.67912 0.68932 0.69281 0.70170 Beta virt. eigenvalues -- 0.70453 0.71251 0.72926 0.73447 0.73610 Beta virt. eigenvalues -- 0.74973 0.75446 0.76677 0.76775 0.77228 Beta virt. eigenvalues -- 0.78053 0.78193 0.78624 0.79568 0.80208 Beta virt. eigenvalues -- 0.80407 0.80884 0.81048 0.81921 0.82043 Beta virt. eigenvalues -- 0.83344 0.83977 0.84404 0.85659 0.86119 Beta virt. eigenvalues -- 0.86551 0.87293 0.88164 0.88400 0.89060 Beta virt. eigenvalues -- 0.89489 0.89779 0.90501 0.90730 0.91611 Beta virt. eigenvalues -- 0.92019 0.92966 0.92998 0.93626 0.94569 Beta virt. eigenvalues -- 0.94938 0.95139 0.95603 0.96206 0.96515 Beta virt. eigenvalues -- 0.97330 0.97877 0.98140 0.99144 0.99554 Beta virt. eigenvalues -- 0.99702 1.00132 1.01572 1.01817 1.02068 Beta virt. eigenvalues -- 1.03737 1.04236 1.05611 1.06043 1.06859 Beta virt. eigenvalues -- 1.07337 1.07853 1.08090 1.08125 1.08675 Beta virt. eigenvalues -- 1.09941 1.10166 1.11061 1.11585 1.11684 Beta virt. eigenvalues -- 1.12469 1.12797 1.12944 1.13772 1.14386 Beta virt. eigenvalues -- 1.15313 1.15597 1.16701 1.16930 1.17593 Beta virt. eigenvalues -- 1.17767 1.19206 1.19780 1.20080 1.21340 Beta virt. eigenvalues -- 1.21745 1.22277 1.23848 1.24121 1.25196 Beta virt. eigenvalues -- 1.25326 1.26380 1.26975 1.28150 1.28533 Beta virt. eigenvalues -- 1.29912 1.30303 1.30448 1.30933 1.31963 Beta virt. eigenvalues -- 1.32476 1.32602 1.33331 1.33807 1.35110 Beta virt. eigenvalues -- 1.36083 1.36414 1.37061 1.37412 1.37812 Beta virt. eigenvalues -- 1.38754 1.39252 1.40778 1.41235 1.41917 Beta virt. eigenvalues -- 1.42520 1.44185 1.44849 1.45299 1.45902 Beta virt. eigenvalues -- 1.46379 1.47044 1.48068 1.48920 1.49349 Beta virt. eigenvalues -- 1.50466 1.51253 1.51410 1.51856 1.53339 Beta virt. eigenvalues -- 1.53606 1.53845 1.54504 1.55415 1.55788 Beta virt. eigenvalues -- 1.56349 1.56889 1.57908 1.58932 1.59184 Beta virt. eigenvalues -- 1.59779 1.60503 1.60599 1.61137 1.61459 Beta virt. eigenvalues -- 1.62446 1.62999 1.63836 1.64226 1.65062 Beta virt. eigenvalues -- 1.65913 1.66235 1.67070 1.67715 1.68292 Beta virt. eigenvalues -- 1.68969 1.69573 1.70048 1.70473 1.71407 Beta virt. eigenvalues -- 1.72239 1.72779 1.73668 1.74449 1.76106 Beta virt. eigenvalues -- 1.76352 1.77194 1.77567 1.78469 1.78831 Beta virt. eigenvalues -- 1.79398 1.80411 1.80697 1.81747 1.82258 Beta virt. eigenvalues -- 1.82625 1.83204 1.84650 1.85597 1.86287 Beta virt. eigenvalues -- 1.86758 1.87367 1.87759 1.88799 1.89275 Beta virt. eigenvalues -- 1.90288 1.91106 1.92348 1.93178 1.94217 Beta virt. eigenvalues -- 1.94892 1.96047 1.96894 1.97349 1.98383 Beta virt. eigenvalues -- 1.99038 2.00343 2.00809 2.01111 2.02010 Beta virt. eigenvalues -- 2.02654 2.04288 2.05637 2.05855 2.06705 Beta virt. eigenvalues -- 2.08108 2.08752 2.10263 2.10533 2.10984 Beta virt. eigenvalues -- 2.11797 2.11845 2.13772 2.14723 2.15674 Beta virt. eigenvalues -- 2.17554 2.18231 2.18656 2.20166 2.20996 Beta virt. eigenvalues -- 2.21731 2.22353 2.23382 2.23472 2.24136 Beta virt. eigenvalues -- 2.25839 2.26522 2.27680 2.28672 2.29193 Beta virt. eigenvalues -- 2.31215 2.32136 2.33806 2.34302 2.35575 Beta virt. eigenvalues -- 2.35665 2.36931 2.38002 2.39220 2.39676 Beta virt. eigenvalues -- 2.40891 2.42803 2.44501 2.44737 2.47741 Beta virt. eigenvalues -- 2.48444 2.49905 2.51072 2.52593 2.53836 Beta virt. eigenvalues -- 2.55423 2.56196 2.57187 2.58321 2.58898 Beta virt. eigenvalues -- 2.62084 2.62529 2.62997 2.65060 2.67802 Beta virt. eigenvalues -- 2.69411 2.70060 2.72600 2.73442 2.74902 Beta virt. eigenvalues -- 2.76959 2.78146 2.80204 2.81932 2.82135 Beta virt. eigenvalues -- 2.84991 2.89212 2.89529 2.90613 2.91639 Beta virt. eigenvalues -- 2.95724 2.97200 2.97809 2.98184 3.01107 Beta virt. eigenvalues -- 3.01702 3.02676 3.04542 3.06189 3.08061 Beta virt. eigenvalues -- 3.08565 3.11126 3.13127 3.16523 3.18217 Beta virt. eigenvalues -- 3.19119 3.19836 3.21451 3.22389 3.23747 Beta virt. eigenvalues -- 3.25947 3.27908 3.28732 3.29895 3.31715 Beta virt. eigenvalues -- 3.33330 3.35163 3.36284 3.36926 3.37546 Beta virt. eigenvalues -- 3.40556 3.40858 3.41195 3.42821 3.43095 Beta virt. eigenvalues -- 3.44459 3.44736 3.46324 3.47997 3.48958 Beta virt. eigenvalues -- 3.49935 3.50254 3.51019 3.53069 3.54048 Beta virt. eigenvalues -- 3.54509 3.55279 3.56303 3.57481 3.57943 Beta virt. eigenvalues -- 3.59180 3.59387 3.60981 3.62324 3.62622 Beta virt. eigenvalues -- 3.63784 3.64770 3.65792 3.67664 3.68181 Beta virt. eigenvalues -- 3.69297 3.70954 3.72619 3.72951 3.73369 Beta virt. eigenvalues -- 3.75106 3.76236 3.77640 3.77961 3.78681 Beta virt. eigenvalues -- 3.80084 3.82275 3.83258 3.83736 3.84114 Beta virt. eigenvalues -- 3.85876 3.86844 3.87320 3.89001 3.89348 Beta virt. eigenvalues -- 3.91879 3.92451 3.93300 3.94775 3.96005 Beta virt. eigenvalues -- 3.96575 3.96974 3.98735 4.00384 4.00578 Beta virt. eigenvalues -- 4.02420 4.03022 4.03509 4.05372 4.06192 Beta virt. eigenvalues -- 4.06424 4.08351 4.09159 4.09311 4.10281 Beta virt. eigenvalues -- 4.10911 4.11644 4.13323 4.15361 4.16510 Beta virt. eigenvalues -- 4.16711 4.17676 4.18634 4.21028 4.21596 Beta virt. eigenvalues -- 4.23049 4.24317 4.25519 4.28035 4.29757 Beta virt. eigenvalues -- 4.31794 4.33274 4.34814 4.35981 4.36973 Beta virt. eigenvalues -- 4.40297 4.40418 4.41425 4.43659 4.44437 Beta virt. eigenvalues -- 4.45399 4.46804 4.49144 4.51205 4.52313 Beta virt. eigenvalues -- 4.52757 4.53948 4.54449 4.55247 4.55344 Beta virt. eigenvalues -- 4.57184 4.58506 4.59316 4.59800 4.61223 Beta virt. eigenvalues -- 4.62413 4.63160 4.64498 4.66161 4.67357 Beta virt. eigenvalues -- 4.70292 4.70917 4.72211 4.73648 4.76011 Beta virt. eigenvalues -- 4.77640 4.79294 4.79894 4.80978 4.81894 Beta virt. eigenvalues -- 4.82469 4.83395 4.86504 4.87419 4.89425 Beta virt. eigenvalues -- 4.90369 4.92884 4.93379 4.94106 4.95849 Beta virt. eigenvalues -- 4.97293 5.00088 5.01784 5.02565 5.04124 Beta virt. eigenvalues -- 5.04747 5.05612 5.07764 5.08468 5.10514 Beta virt. eigenvalues -- 5.11460 5.12139 5.12583 5.14516 5.16119 Beta virt. eigenvalues -- 5.18159 5.19062 5.20624 5.22073 5.23142 Beta virt. eigenvalues -- 5.24413 5.25573 5.26065 5.27171 5.30274 Beta virt. eigenvalues -- 5.30612 5.32237 5.32984 5.34737 5.36351 Beta virt. eigenvalues -- 5.37003 5.39182 5.41256 5.42504 5.46684 Beta virt. eigenvalues -- 5.46810 5.51676 5.53260 5.54132 5.55304 Beta virt. eigenvalues -- 5.58246 5.59025 5.62222 5.64158 5.66094 Beta virt. eigenvalues -- 5.66309 5.68205 5.72769 5.74955 5.79720 Beta virt. eigenvalues -- 5.81395 5.83585 5.84902 5.87164 5.88200 Beta virt. eigenvalues -- 5.89980 5.91474 5.92898 5.96360 5.99428 Beta virt. eigenvalues -- 6.01239 6.02481 6.04974 6.06600 6.08592 Beta virt. eigenvalues -- 6.12387 6.21274 6.24769 6.30442 6.34961 Beta virt. eigenvalues -- 6.36366 6.40414 6.41788 6.47431 6.49600 Beta virt. eigenvalues -- 6.51544 6.53104 6.55490 6.56154 6.59492 Beta virt. eigenvalues -- 6.60143 6.61404 6.64398 6.66090 6.68254 Beta virt. eigenvalues -- 6.70005 6.73278 6.74506 6.76655 6.79073 Beta virt. eigenvalues -- 6.80700 6.82495 6.88071 6.96101 6.97109 Beta virt. eigenvalues -- 6.99743 7.02391 7.03719 7.04808 7.06523 Beta virt. eigenvalues -- 7.08009 7.10951 7.13029 7.13947 7.16260 Beta virt. eigenvalues -- 7.19226 7.20546 7.23946 7.28869 7.39429 Beta virt. eigenvalues -- 7.43484 7.44870 7.47299 7.50788 7.55169 Beta virt. eigenvalues -- 7.70497 7.78063 7.82933 7.93212 8.01164 Beta virt. eigenvalues -- 8.16759 8.37585 8.50114 8.72980 14.39135 Beta virt. eigenvalues -- 14.78346 15.40585 15.89720 17.25601 17.55519 Beta virt. eigenvalues -- 17.64922 17.94930 18.47856 19.55897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.026154 0.425911 0.467649 0.422140 -0.621908 0.045433 2 H 0.425911 0.378623 0.005584 -0.006583 0.011118 -0.019477 3 H 0.467649 0.005584 0.374923 -0.008051 -0.083045 -0.036584 4 H 0.422140 -0.006583 -0.008051 0.420660 -0.035141 -0.003607 5 C -0.621908 0.011118 -0.083045 -0.035141 6.951672 -0.467425 6 C 0.045433 -0.019477 -0.036584 -0.003607 -0.467425 6.646610 7 H 0.022731 -0.013609 0.010121 -0.006268 -0.237571 0.073443 8 H -0.133354 -0.002151 -0.033210 -0.003476 -0.099544 0.478898 9 C -0.044892 0.005599 0.001295 -0.005387 0.243930 -0.155847 10 H 0.005593 0.000868 0.001262 -0.001299 -0.001923 -0.118616 11 C -0.012174 -0.001218 -0.000351 0.001125 -0.039759 0.153239 12 H -0.000718 -0.000147 -0.000205 0.000261 0.000934 0.001804 13 H 0.001074 0.000080 0.000021 0.000010 -0.005675 0.003197 14 H -0.000643 -0.000022 0.000329 -0.000085 0.010246 -0.023567 15 C -0.093845 -0.014595 0.010276 -0.010441 -0.801207 -0.112819 16 H 0.018083 0.002080 0.001475 -0.000622 -0.100270 -0.040906 17 H -0.029811 -0.005214 -0.002553 0.003387 -0.028758 0.011817 18 H -0.041098 -0.003809 -0.001436 -0.015781 -0.130703 0.022985 19 O 0.019022 -0.010822 0.008098 -0.014333 -0.458466 0.111578 20 O 0.013341 -0.003070 0.008766 0.008649 -0.047339 -0.093535 21 H 0.008162 -0.001449 0.000793 0.001088 -0.007770 0.008032 22 O 0.017137 0.001153 0.000840 0.001828 -0.035393 0.004490 23 O 0.003509 -0.000442 0.000034 0.000034 0.032778 -0.043825 7 8 9 10 11 12 1 C 0.022731 -0.133354 -0.044892 0.005593 -0.012174 -0.000718 2 H -0.013609 -0.002151 0.005599 0.000868 -0.001218 -0.000147 3 H 0.010121 -0.033210 0.001295 0.001262 -0.000351 -0.000205 4 H -0.006268 -0.003476 -0.005387 -0.001299 0.001125 0.000261 5 C -0.237571 -0.099544 0.243930 -0.001923 -0.039759 0.000934 6 C 0.073443 0.478898 -0.155847 -0.118616 0.153239 0.001804 7 H 0.817357 -0.176329 -0.109865 0.045402 -0.038028 -0.011326 8 H -0.176329 0.780709 -0.014916 -0.006150 -0.049789 0.003024 9 C -0.109865 -0.014916 6.184668 0.286289 -0.466381 -0.009180 10 H 0.045402 -0.006150 0.286289 0.599140 -0.150276 -0.003985 11 C -0.038028 -0.049789 -0.466381 -0.150276 6.555892 0.410818 12 H -0.011326 0.003024 -0.009180 -0.003985 0.410818 0.359155 13 H -0.000517 -0.001566 -0.012862 -0.014789 0.418680 -0.007490 14 H 0.007881 -0.029382 -0.046916 0.002700 0.422104 -0.002673 15 C 0.053193 0.030903 -0.076604 0.016077 -0.011003 0.001741 16 H 0.005261 -0.001863 0.004984 -0.034900 -0.004496 0.000831 17 H -0.018743 0.012037 -0.010022 -0.004254 0.002746 0.000491 18 H 0.007742 0.003629 0.003652 0.006429 -0.001242 -0.000296 19 O 0.000196 0.026928 0.067975 -0.003044 0.003554 -0.000078 20 O 0.025475 -0.040694 0.000764 0.004627 0.002861 0.000200 21 H 0.013807 -0.016330 -0.007428 0.003624 0.001407 -0.001025 22 O -0.011782 0.004755 -0.280466 0.063658 0.023689 -0.004328 23 O 0.020574 -0.030882 -0.065700 -0.013259 0.019398 -0.001654 13 14 15 16 17 18 1 C 0.001074 -0.000643 -0.093845 0.018083 -0.029811 -0.041098 2 H 0.000080 -0.000022 -0.014595 0.002080 -0.005214 -0.003809 3 H 0.000021 0.000329 0.010276 0.001475 -0.002553 -0.001436 4 H 0.000010 -0.000085 -0.010441 -0.000622 0.003387 -0.015781 5 C -0.005675 0.010246 -0.801207 -0.100270 -0.028758 -0.130703 6 C 0.003197 -0.023567 -0.112819 -0.040906 0.011817 0.022985 7 H -0.000517 0.007881 0.053193 0.005261 -0.018743 0.007742 8 H -0.001566 -0.029382 0.030903 -0.001863 0.012037 0.003629 9 C -0.012862 -0.046916 -0.076604 0.004984 -0.010022 0.003652 10 H -0.014789 0.002700 0.016077 -0.034900 -0.004254 0.006429 11 C 0.418680 0.422104 -0.011003 -0.004496 0.002746 -0.001242 12 H -0.007490 -0.002673 0.001741 0.000831 0.000491 -0.000296 13 H 0.387698 -0.008721 -0.000421 -0.000162 0.000063 -0.000043 14 H -0.008721 0.382316 -0.003153 -0.001113 -0.000467 0.000005 15 C -0.000421 -0.003153 6.881956 0.408605 0.419843 0.492070 16 H -0.000162 -0.001113 0.408605 0.453241 -0.037876 -0.004186 17 H 0.000063 -0.000467 0.419843 -0.037876 0.406098 0.002742 18 H -0.000043 0.000005 0.492070 -0.004186 0.002742 0.405949 19 O 0.001070 -0.000087 0.080387 0.032118 -0.009176 0.030960 20 O -0.000250 0.000687 0.022359 -0.003609 0.001360 -0.003656 21 H 0.000639 0.001293 0.004893 -0.000185 -0.000385 0.000308 22 O -0.017773 0.011141 0.024970 0.010311 0.001867 -0.001634 23 O 0.005629 0.018732 -0.004137 -0.001423 0.000579 -0.000103 19 20 21 22 23 1 C 0.019022 0.013341 0.008162 0.017137 0.003509 2 H -0.010822 -0.003070 -0.001449 0.001153 -0.000442 3 H 0.008098 0.008766 0.000793 0.000840 0.000034 4 H -0.014333 0.008649 0.001088 0.001828 0.000034 5 C -0.458466 -0.047339 -0.007770 -0.035393 0.032778 6 C 0.111578 -0.093535 0.008032 0.004490 -0.043825 7 H 0.000196 0.025475 0.013807 -0.011782 0.020574 8 H 0.026928 -0.040694 -0.016330 0.004755 -0.030882 9 C 0.067975 0.000764 -0.007428 -0.280466 -0.065700 10 H -0.003044 0.004627 0.003624 0.063658 -0.013259 11 C 0.003554 0.002861 0.001407 0.023689 0.019398 12 H -0.000078 0.000200 -0.001025 -0.004328 -0.001654 13 H 0.001070 -0.000250 0.000639 -0.017773 0.005629 14 H -0.000087 0.000687 0.001293 0.011141 0.018732 15 C 0.080387 0.022359 0.004893 0.024970 -0.004137 16 H 0.032118 -0.003609 -0.000185 0.010311 -0.001423 17 H -0.009176 0.001360 -0.000385 0.001867 0.000579 18 H 0.030960 -0.003656 0.000308 -0.001634 -0.000103 19 O 8.803752 -0.267542 0.017933 -0.023601 0.040643 20 O -0.267542 8.992838 0.050051 0.047775 -0.231325 21 H 0.017933 0.050051 0.491031 0.026991 0.055738 22 O -0.023601 0.047775 0.026991 8.763056 -0.252272 23 O 0.040643 -0.231325 0.055738 -0.252272 8.905412 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006215 0.002695 -0.001428 0.002813 0.006884 0.012094 2 H 0.002695 -0.000386 -0.000415 -0.002474 0.003388 -0.001742 3 H -0.001428 -0.000415 0.001891 0.002988 -0.008775 0.003031 4 H 0.002813 -0.002474 0.002988 0.006416 -0.015236 0.001033 5 C 0.006884 0.003388 -0.008775 -0.015236 0.031273 0.001201 6 C 0.012094 -0.001742 0.003031 0.001033 0.001201 -0.004576 7 H -0.002548 0.000875 -0.000430 -0.000390 0.002222 0.004774 8 H 0.001410 -0.000601 0.000664 0.000179 -0.001266 -0.003692 9 C 0.000017 0.000529 -0.001025 -0.000196 0.002122 0.004127 10 H -0.000409 0.000027 0.000011 -0.000079 -0.013560 0.007312 11 C 0.000700 -0.000018 0.000007 0.000136 0.002985 0.003328 12 H 0.000027 0.000000 0.000017 -0.000011 -0.000326 -0.001184 13 H 0.000044 -0.000003 -0.000021 0.000025 0.001792 -0.000670 14 H 0.000008 0.000008 -0.000068 0.000001 0.000484 0.000958 15 C 0.001763 -0.001166 0.002357 0.003259 -0.022091 -0.003158 16 H 0.000541 -0.000204 0.000261 0.000254 0.000586 0.000167 17 H 0.000239 -0.000550 0.000250 0.000184 0.000683 -0.002275 18 H 0.000109 0.000508 -0.000192 -0.001095 0.001539 0.000239 19 O -0.008872 -0.001176 0.002128 0.007415 -0.013273 -0.001857 20 O -0.002647 0.000845 -0.002016 -0.003617 0.022124 -0.007998 21 H -0.000802 0.000125 -0.000419 -0.000148 -0.002103 0.000839 22 O 0.000812 -0.000281 0.000687 0.000311 -0.009752 -0.003967 23 O -0.001311 0.000176 -0.001108 -0.000369 0.011149 0.000159 7 8 9 10 11 12 1 C -0.002548 0.001410 0.000017 -0.000409 0.000700 0.000027 2 H 0.000875 -0.000601 0.000529 0.000027 -0.000018 0.000000 3 H -0.000430 0.000664 -0.001025 0.000011 0.000007 0.000017 4 H -0.000390 0.000179 -0.000196 -0.000079 0.000136 -0.000011 5 C 0.002222 -0.001266 0.002122 -0.013560 0.002985 -0.000326 6 C 0.004774 -0.003692 0.004127 0.007312 0.003328 -0.001184 7 H -0.014032 0.005812 0.003002 0.000914 -0.002623 0.000999 8 H 0.005812 -0.001833 -0.004165 0.001691 0.001696 -0.000365 9 C 0.003002 -0.004165 -0.011289 -0.006905 0.007051 -0.000802 10 H 0.000914 0.001691 -0.006905 0.010729 -0.007058 0.002486 11 C -0.002623 0.001696 0.007051 -0.007058 0.005880 0.000795 12 H 0.000999 -0.000365 -0.000802 0.002486 0.000795 -0.000155 13 H -0.000471 -0.000297 -0.006267 -0.004098 0.004890 -0.002072 14 H -0.000794 0.000335 0.002210 -0.001596 -0.001917 -0.000036 15 C -0.000272 0.000613 -0.004097 0.006056 0.000031 0.000267 16 H -0.000456 0.000172 -0.000155 0.001748 0.000535 -0.000018 17 H 0.001217 -0.000360 0.000150 0.000255 0.000149 -0.000024 18 H 0.000042 0.000031 -0.000320 -0.000016 -0.000090 0.000003 19 O 0.000163 0.000199 0.001778 -0.003300 0.000247 -0.000195 20 O 0.000832 0.000900 -0.004944 0.003634 -0.001930 0.000153 21 H -0.001984 0.002639 0.002404 -0.000349 0.000024 0.000100 22 O 0.000048 0.001850 -0.009705 0.003864 -0.004209 -0.000767 23 O 0.000478 -0.002560 0.018426 0.001107 -0.005159 0.000935 13 14 15 16 17 18 1 C 0.000044 0.000008 0.001763 0.000541 0.000239 0.000109 2 H -0.000003 0.000008 -0.001166 -0.000204 -0.000550 0.000508 3 H -0.000021 -0.000068 0.002357 0.000261 0.000250 -0.000192 4 H 0.000025 0.000001 0.003259 0.000254 0.000184 -0.001095 5 C 0.001792 0.000484 -0.022091 0.000586 0.000683 0.001539 6 C -0.000670 0.000958 -0.003158 0.000167 -0.002275 0.000239 7 H -0.000471 -0.000794 -0.000272 -0.000456 0.001217 0.000042 8 H -0.000297 0.000335 0.000613 0.000172 -0.000360 0.000031 9 C -0.006267 0.002210 -0.004097 -0.000155 0.000150 -0.000320 10 H -0.004098 -0.001596 0.006056 0.001748 0.000255 -0.000016 11 C 0.004890 -0.001917 0.000031 0.000535 0.000149 -0.000090 12 H -0.002072 -0.000036 0.000267 -0.000018 -0.000024 0.000003 13 H 0.005947 0.001360 -0.000652 -0.000051 -0.000029 -0.000017 14 H 0.001360 0.000241 -0.000224 0.000015 0.000023 -0.000009 15 C -0.000652 -0.000224 0.010482 0.000450 -0.000187 -0.001657 16 H -0.000051 0.000015 0.000450 -0.003644 0.000627 0.000308 17 H -0.000029 0.000023 -0.000187 0.000627 -0.000577 0.000236 18 H -0.000017 -0.000009 -0.001657 0.000308 0.000236 0.000584 19 O 0.000319 0.000139 0.005148 -0.000914 0.000218 -0.000612 20 O -0.000556 -0.000449 0.004278 0.000514 -0.000262 0.000316 21 H -0.000053 -0.000017 -0.001025 -0.000134 0.000150 -0.000041 22 O 0.005693 0.000555 0.004882 -0.000897 -0.000195 -0.000002 23 O -0.003747 -0.002246 -0.004240 -0.000601 -0.000104 0.000075 19 20 21 22 23 1 C -0.008872 -0.002647 -0.000802 0.000812 -0.001311 2 H -0.001176 0.000845 0.000125 -0.000281 0.000176 3 H 0.002128 -0.002016 -0.000419 0.000687 -0.001108 4 H 0.007415 -0.003617 -0.000148 0.000311 -0.000369 5 C -0.013273 0.022124 -0.002103 -0.009752 0.011149 6 C -0.001857 -0.007998 0.000839 -0.003967 0.000159 7 H 0.000163 0.000832 -0.001984 0.000048 0.000478 8 H 0.000199 0.000900 0.002639 0.001850 -0.002560 9 C 0.001778 -0.004944 0.002404 -0.009705 0.018426 10 H -0.003300 0.003634 -0.000349 0.003864 0.001107 11 C 0.000247 -0.001930 0.000024 -0.004209 -0.005159 12 H -0.000195 0.000153 0.000100 -0.000767 0.000935 13 H 0.000319 -0.000556 -0.000053 0.005693 -0.003747 14 H 0.000139 -0.000449 -0.000017 0.000555 -0.002246 15 C 0.005148 0.004278 -0.001025 0.004882 -0.004240 16 H -0.000914 0.000514 -0.000134 -0.000897 -0.000601 17 H 0.000218 -0.000262 0.000150 -0.000195 -0.000104 18 H -0.000612 0.000316 -0.000041 -0.000002 0.000075 19 O 0.299145 -0.082195 -0.003255 -0.027492 0.020985 20 O -0.082195 0.432983 0.028948 0.023691 -0.075967 21 H -0.003255 0.028948 -0.130879 -0.005409 0.029553 22 O -0.027492 0.023691 -0.005409 0.291789 -0.077832 23 O 0.020985 -0.075967 0.029553 -0.077832 0.433071 Mulliken charges and spin densities: 1 2 1 C -1.517498 0.005924 2 H 0.251593 0.000161 3 H 0.273969 -0.001603 4 H 0.251892 0.001399 5 C 1.951220 0.002050 6 C -0.445317 0.008143 7 H 0.520855 -0.002622 8 H 0.298751 0.003050 9 C 0.507311 -0.008055 10 H 0.316825 0.002464 11 C -1.240797 0.005450 12 H 0.263847 -0.000171 13 H 0.252108 0.001066 14 H 0.259395 -0.001021 15 C -1.319049 0.000817 16 H 0.294620 -0.000897 17 H 0.284231 -0.000180 18 H 0.227517 -0.000062 19 O -0.457063 0.194742 20 O -0.488734 0.336639 21 H 0.348779 -0.081834 22 O -0.376415 0.193672 23 O -0.458040 0.340868 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.740043 0.005881 5 C 1.951220 0.002050 6 C 0.374289 0.008571 9 C 0.824136 -0.005591 11 C -0.465447 0.005324 15 C -0.512681 -0.000322 19 O -0.457063 0.194742 20 O -0.139954 0.254805 22 O -0.376415 0.193672 23 O -0.458040 0.340868 APT charges: 1 1 C -2.580800 2 H 0.713078 3 H 0.530046 4 H 0.813891 5 C 1.554107 6 C -1.058201 7 H 0.682412 8 H 0.566111 9 C 0.421382 10 H 0.524297 11 C -2.630809 12 H 0.702271 13 H 0.840944 14 H 0.551779 15 C -2.562083 16 H 0.442411 17 H 0.701019 18 H 0.814884 19 O -0.252848 20 O -0.558347 21 H 0.546610 22 O -0.208857 23 O -0.553297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.523785 5 C 1.554107 6 C 0.190323 9 C 0.945679 11 C -0.535816 15 C -0.603769 19 O -0.252848 20 O -0.011738 22 O -0.208857 23 O -0.553297 Electronic spatial extent (au): = 1498.7140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7360 Y= -4.4844 Z= -1.0086 Tot= 4.6549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0978 YY= -63.4620 ZZ= -61.3125 XY= 0.9413 XZ= 0.6986 YZ= -1.5238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5263 YY= -1.8379 ZZ= 0.3116 XY= 0.9413 XZ= 0.6986 YZ= -1.5238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2134 YYY= 5.4301 ZZZ= 3.2951 XYY= -3.2970 XXY= -5.6538 XXZ= 0.6833 XZZ= -0.6927 YZZ= 3.3335 YYZ= -0.6791 XYZ= 1.2320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1072.4969 YYYY= -536.8083 ZZZZ= -294.0054 XXXY= 14.0475 XXXZ= 0.9988 YYYX= -8.4984 YYYZ= 2.9697 ZZZX= -1.0589 ZZZY= -4.9589 XXYY= -283.7988 XXZZ= -232.0724 YYZZ= -136.8952 XXYZ= -3.4736 YYXZ= -0.8147 ZZXY= -0.5585 N-N= 6.251718255097D+02 E-N=-2.507852181715D+03 KE= 5.336784273988D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.630 1.668 113.115 -1.283 -8.461 100.931 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00537 6.03323 2.15281 2.01247 2 H(1) -0.00030 -1.32714 -0.47356 -0.44269 3 H(1) -0.00019 -0.86908 -0.31011 -0.28989 4 H(1) -0.00020 -0.87407 -0.31189 -0.29156 5 C(13) -0.00660 -7.42040 -2.64778 -2.47518 6 C(13) -0.00339 -3.81221 -1.36029 -1.27162 7 H(1) -0.00065 -2.89200 -1.03194 -0.96467 8 H(1) -0.00029 -1.29505 -0.46210 -0.43198 9 C(13) -0.00700 -7.86503 -2.80644 -2.62349 10 H(1) -0.00020 -0.89926 -0.32088 -0.29996 11 C(13) 0.00575 6.46244 2.30596 2.15564 12 H(1) -0.00030 -1.35954 -0.48512 -0.45349 13 H(1) -0.00022 -0.99478 -0.35496 -0.33182 14 H(1) -0.00016 -0.70326 -0.25094 -0.23458 15 C(13) -0.00082 -0.92295 -0.32933 -0.30786 16 H(1) -0.00007 -0.33504 -0.11955 -0.11176 17 H(1) -0.00029 -1.27825 -0.45611 -0.42638 18 H(1) -0.00006 -0.28157 -0.10047 -0.09392 19 O(17) 0.02912 -17.65072 -6.29822 -5.88765 20 O(17) -0.01131 6.85761 2.44696 2.28745 21 H(1) -0.02620 -117.10588 -41.78629 -39.06232 22 O(17) 0.02963 -17.96296 -6.40963 -5.99180 23 O(17) -0.01018 6.16981 2.20154 2.05803 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000935 -0.006968 0.006033 2 Atom -0.000713 0.001618 -0.000904 3 Atom -0.000857 -0.001245 0.002102 4 Atom 0.004362 -0.001806 -0.002556 5 Atom 0.000363 0.005635 -0.005998 6 Atom 0.023055 -0.005697 -0.017358 7 Atom -0.001654 0.004212 -0.002558 8 Atom -0.002563 0.000397 0.002166 9 Atom -0.000755 0.007020 -0.006265 10 Atom -0.003633 0.009330 -0.005697 11 Atom 0.004562 -0.004118 -0.000444 12 Atom -0.001433 0.002975 -0.001542 13 Atom 0.002187 0.000881 -0.003067 14 Atom -0.001538 0.001172 0.000367 15 Atom -0.001126 0.004098 -0.002973 16 Atom -0.001642 0.002647 -0.001006 17 Atom -0.000720 0.002539 -0.001818 18 Atom 0.000315 0.001195 -0.001511 19 Atom 0.922584 -0.458173 -0.464411 20 Atom 1.310959 -0.651568 -0.659391 21 Atom 0.164851 -0.076709 -0.088143 22 Atom 1.021758 -0.479944 -0.541814 23 Atom 1.529427 -0.757666 -0.771761 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002719 -0.014954 0.001298 2 Atom -0.002182 -0.001750 0.002295 3 Atom -0.003588 -0.004568 0.003247 4 Atom -0.003101 -0.002044 0.001282 5 Atom -0.002529 -0.001930 0.003846 6 Atom 0.005345 -0.005271 0.005093 7 Atom -0.000657 -0.000702 0.003599 8 Atom 0.000157 -0.000491 0.005823 9 Atom 0.001110 -0.000902 0.004866 10 Atom -0.000271 -0.000239 -0.002734 11 Atom 0.006965 0.014069 0.005837 12 Atom 0.001541 0.000936 0.002306 13 Atom 0.004695 0.000324 0.000846 14 Atom 0.003725 0.003733 0.003554 15 Atom -0.003035 0.001342 -0.002442 16 Atom -0.001602 0.001220 -0.004488 17 Atom -0.001745 0.000259 -0.000870 18 Atom -0.003421 0.001978 -0.002614 19 Atom 0.275988 -0.339358 -0.038137 20 Atom 0.492521 -0.460806 -0.098654 21 Atom 0.039154 -0.027624 -0.011193 22 Atom 0.224832 0.013130 0.027723 23 Atom 0.225520 -0.009142 0.008488 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0120 -1.611 -0.575 -0.537 0.7541 0.2506 0.6071 1 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 -0.1256 0.9623 -0.2411 Bcc 0.0189 2.542 0.907 0.848 -0.6446 0.1056 0.7572 Baa -0.0026 -1.377 -0.491 -0.459 0.6000 -0.1205 0.7909 2 H(1) Bbb -0.0019 -1.004 -0.358 -0.335 0.6451 0.6575 -0.3892 Bcc 0.0045 2.382 0.850 0.794 -0.4731 0.7437 0.4722 Baa -0.0049 -2.595 -0.926 -0.866 0.7928 0.5494 0.2638 3 H(1) Bbb -0.0030 -1.620 -0.578 -0.540 -0.2591 0.6956 -0.6700 Bcc 0.0079 4.215 1.504 1.406 -0.5517 0.4628 0.6939 Baa -0.0035 -1.886 -0.673 -0.629 -0.0797 -0.6822 0.7268 4 H(1) Bbb -0.0028 -1.471 -0.525 -0.491 0.4544 0.6241 0.6356 Bcc 0.0063 3.357 1.198 1.120 0.8872 -0.3809 -0.2602 Baa -0.0073 -0.984 -0.351 -0.328 0.1565 -0.2527 0.9548 5 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.9166 0.3972 -0.0451 Bcc 0.0080 1.069 0.382 0.357 -0.3678 0.8823 0.2938 Baa -0.0204 -2.731 -0.975 -0.911 0.1571 -0.3748 0.9137 6 C(13) Bbb -0.0041 -0.552 -0.197 -0.184 -0.1036 0.9138 0.3927 Bcc 0.0245 3.283 1.172 1.095 0.9821 0.1563 -0.1047 Baa -0.0042 -2.227 -0.795 -0.743 0.1550 -0.3793 0.9122 7 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 0.9810 0.1681 -0.0968 Bcc 0.0059 3.133 1.118 1.045 -0.1166 0.9099 0.3982 Baa -0.0047 -2.507 -0.895 -0.836 -0.2018 0.7397 -0.6419 8 H(1) Bbb -0.0025 -1.323 -0.472 -0.441 0.9790 0.1709 -0.1108 Bcc 0.0072 3.830 1.367 1.278 -0.0278 0.6508 0.7587 Baa -0.0081 -1.081 -0.386 -0.361 0.1633 -0.3139 0.9353 9 C(13) Bbb -0.0006 -0.083 -0.030 -0.028 0.9831 -0.0276 -0.1809 Bcc 0.0087 1.164 0.415 0.388 0.0826 0.9491 0.3041 Baa -0.0062 -3.313 -1.182 -1.105 0.1090 0.1741 0.9787 10 H(1) Bbb -0.0036 -1.924 -0.687 -0.642 0.9939 -0.0025 -0.1103 Bcc 0.0098 5.237 1.869 1.747 -0.0167 0.9847 -0.1733 Baa -0.0122 -1.641 -0.586 -0.547 -0.6421 -0.0003 0.7666 11 C(13) Bbb -0.0076 -1.016 -0.363 -0.339 -0.2724 0.9348 -0.2278 Bcc 0.0198 2.657 0.948 0.886 0.7166 0.3552 0.6003 Baa -0.0026 -1.394 -0.497 -0.465 -0.3557 -0.2710 0.8944 12 H(1) Bbb -0.0019 -0.998 -0.356 -0.333 0.8888 -0.3940 0.2341 Bcc 0.0045 2.392 0.853 0.798 0.2890 0.8782 0.3810 Baa -0.0036 -1.919 -0.685 -0.640 0.4422 -0.5912 0.6745 13 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 -0.4934 0.4677 0.7333 Bcc 0.0063 3.384 1.207 1.129 0.7490 0.6571 0.0848 Baa -0.0047 -2.489 -0.888 -0.830 0.8550 -0.2796 -0.4369 14 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 -0.1129 0.7218 -0.6828 Bcc 0.0074 3.968 1.416 1.324 0.5063 0.6331 0.5855 Baa -0.0038 -0.514 -0.184 -0.172 -0.2502 0.1961 0.9481 15 C(13) Bbb -0.0025 -0.334 -0.119 -0.111 0.8792 0.4561 0.1377 Bcc 0.0063 0.848 0.303 0.283 -0.4054 0.8681 -0.2866 Baa -0.0040 -2.151 -0.768 -0.718 -0.0599 0.5468 0.8351 16 H(1) Bbb -0.0022 -1.148 -0.410 -0.383 0.9667 0.2404 -0.0880 Bcc 0.0062 3.299 1.177 1.100 -0.2489 0.8020 -0.5430 Baa -0.0020 -1.064 -0.380 -0.355 0.1210 0.2318 0.9652 17 H(1) Bbb -0.0015 -0.777 -0.277 -0.259 0.9131 0.3554 -0.1998 Bcc 0.0035 1.841 0.657 0.614 -0.3893 0.9055 -0.1687 Baa -0.0031 -1.660 -0.592 -0.554 0.1124 0.5794 0.8073 18 H(1) Bbb -0.0026 -1.376 -0.491 -0.459 0.7978 0.4317 -0.4209 Bcc 0.0057 3.036 1.083 1.013 -0.5923 0.6914 -0.4137 Baa -0.5560 40.233 14.356 13.420 0.2792 -0.4589 0.8435 19 O(17) Bbb -0.4961 35.901 12.810 11.975 -0.0519 0.8699 0.4905 Bcc 1.0522 -76.133 -27.166 -25.395 0.9588 0.1807 -0.2191 Baa -0.7752 56.092 20.015 18.710 -0.3054 0.7714 -0.5583 20 O(17) Bbb -0.7539 54.550 19.465 18.196 0.0371 0.5955 0.8025 Bcc 1.5291 -110.642 -39.480 -36.906 0.9515 0.2244 -0.2105 Baa -0.0951 -50.715 -18.096 -16.917 0.0184 0.4919 0.8705 21 H(1) Bbb -0.0792 -42.258 -15.079 -14.096 -0.1917 0.8562 -0.4797 Bcc 0.1743 92.974 33.175 31.013 0.9813 0.1580 -0.1100 Baa -0.5568 40.291 14.377 13.440 0.0638 -0.4983 0.8646 22 O(17) Bbb -0.4981 36.039 12.860 12.021 -0.1308 0.8548 0.5023 Bcc 1.0549 -76.330 -27.237 -25.461 0.9894 0.1451 0.0107 Baa -0.7859 56.866 20.291 18.968 -0.0830 0.8294 -0.5524 23 O(17) Bbb -0.7656 55.398 19.768 18.479 -0.0507 0.5501 0.8336 Bcc 1.5515 -112.264 -40.059 -37.447 0.9953 0.0972 -0.0036 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937234 -0.000306902 0.001008948 2 1 -0.001067557 0.003245088 0.001825680 3 1 0.000182373 -0.002293330 0.002860497 4 1 -0.003529336 -0.001140111 -0.001153890 5 6 -0.001232537 0.004996423 0.001425951 6 6 0.000198978 -0.000438312 0.001335933 7 1 -0.000316204 0.003303164 0.001597732 8 1 0.000556869 -0.001354238 0.002816393 9 6 -0.000156546 0.005647267 0.001044615 10 1 -0.000069893 0.001600589 -0.002857351 11 6 0.001292618 0.000061557 0.000703497 12 1 0.000191845 0.003786046 0.001503856 13 1 0.003444665 0.000045729 -0.002212642 14 1 0.001172178 -0.002017727 0.002702012 15 6 -0.000312485 0.000181689 -0.001273051 16 1 0.001965672 0.000296524 -0.002993227 17 1 -0.000644381 0.003814055 0.000544622 18 1 -0.003235408 -0.000797309 -0.001860099 19 8 -0.005271839 0.005300189 -0.015484498 20 8 -0.000575362 -0.014666214 0.013476271 21 1 0.000583734 -0.002571737 -0.000889574 22 8 -0.000060847 0.006721535 -0.016285800 23 8 0.007820694 -0.013413974 0.012164127 ------------------------------------------------------------------- Cartesian Forces: Max 0.016285800 RMS 0.004869570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020306875 RMS 0.003658542 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11036 0.00135 0.00171 0.00220 0.00263 Eigenvalues --- 0.00512 0.00554 0.02192 0.03412 0.03640 Eigenvalues --- 0.03791 0.04301 0.04384 0.04433 0.04456 Eigenvalues --- 0.04466 0.04529 0.04589 0.04925 0.05546 Eigenvalues --- 0.06156 0.06587 0.07297 0.07532 0.08522 Eigenvalues --- 0.09387 0.11573 0.12024 0.12236 0.12356 Eigenvalues --- 0.12990 0.13527 0.14241 0.14615 0.14902 Eigenvalues --- 0.15378 0.17191 0.17883 0.19518 0.20136 Eigenvalues --- 0.21102 0.22273 0.25009 0.25508 0.25929 Eigenvalues --- 0.27164 0.27591 0.30161 0.30327 0.31374 Eigenvalues --- 0.32695 0.33031 0.33080 0.33189 0.33219 Eigenvalues --- 0.33318 0.33440 0.33519 0.33632 0.33905 Eigenvalues --- 0.33961 0.34025 0.42200 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.67658 -0.66853 -0.19224 0.19213 -0.05699 R13 D52 D55 A38 A41 1 0.05192 0.03715 0.03651 -0.03319 0.02997 RFO step: Lambda0=1.580256387D-07 Lambda=-4.61063638D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02120109 RMS(Int)= 0.00006462 Iteration 2 RMS(Cart)= 0.00007548 RMS(Int)= 0.00002341 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07119 -0.00382 0.00000 -0.01141 -0.01141 2.05979 R2 2.06650 -0.00361 0.00000 -0.01026 -0.01026 2.05623 R3 2.06918 -0.00384 0.00000 -0.01100 -0.01100 2.05818 R4 2.89675 -0.00703 0.00000 -0.01948 -0.01948 2.87727 R5 2.91705 -0.00834 0.00000 -0.02270 -0.02270 2.89435 R6 2.89212 -0.00692 0.00000 -0.01952 -0.01952 2.87260 R7 2.77965 -0.01009 0.00000 -0.03378 -0.03379 2.74586 R8 2.07392 -0.00367 0.00000 -0.01148 -0.01148 2.06244 R9 2.06867 -0.00312 0.00000 -0.00882 -0.00882 2.05985 R10 2.89858 -0.00775 0.00000 -0.02074 -0.02074 2.87785 R11 2.06994 -0.00323 0.00000 -0.00928 -0.00928 2.06066 R12 2.88651 -0.00688 0.00000 -0.01934 -0.01934 2.86716 R13 2.75321 -0.00991 0.00000 -0.03075 -0.03075 2.72246 R14 2.07138 -0.00404 0.00000 -0.01200 -0.01200 2.05939 R15 2.06856 -0.00407 0.00000 -0.01166 -0.01166 2.05689 R16 2.06721 -0.00352 0.00000 -0.00998 -0.00998 2.05723 R17 2.06699 -0.00351 0.00000 -0.01022 -0.01022 2.05677 R18 2.07059 -0.00385 0.00000 -0.01152 -0.01152 2.05907 R19 2.06857 -0.00378 0.00000 -0.01080 -0.01080 2.05776 R20 2.60832 -0.02031 0.00000 -0.05543 -0.05543 2.55290 R21 2.25595 -0.00691 0.00000 -0.02731 -0.02731 2.22864 R22 2.27084 -0.00664 0.00000 -0.02913 -0.02913 2.24170 R23 2.61193 -0.02003 0.00000 -0.05491 -0.05491 2.55702 A1 1.89686 0.00060 0.00000 0.00118 0.00117 1.89803 A2 1.89253 0.00061 0.00000 0.00275 0.00275 1.89529 A3 1.92339 -0.00065 0.00000 -0.00344 -0.00344 1.91994 A4 1.89500 0.00068 0.00000 0.00352 0.00352 1.89852 A5 1.93063 -0.00071 0.00000 -0.00317 -0.00317 1.92745 A6 1.92461 -0.00048 0.00000 -0.00060 -0.00060 1.92401 A7 1.92573 -0.00012 0.00000 -0.00396 -0.00398 1.92176 A8 1.94611 0.00046 0.00000 -0.00136 -0.00142 1.94470 A9 1.89812 -0.00009 0.00000 0.00353 0.00355 1.90167 A10 1.98273 -0.00063 0.00000 -0.00678 -0.00680 1.97593 A11 1.91838 0.00024 0.00000 0.00222 0.00221 1.92059 A12 1.78669 0.00019 0.00000 0.00773 0.00774 1.79443 A13 1.88331 0.00054 0.00000 0.00209 0.00212 1.88543 A14 1.90166 0.00054 0.00000 0.00023 0.00023 1.90188 A15 2.02935 -0.00214 0.00000 -0.00694 -0.00698 2.02237 A16 1.85832 -0.00006 0.00000 0.00247 0.00246 1.86078 A17 1.88328 0.00054 0.00000 0.00265 0.00267 1.88595 A18 1.90057 0.00073 0.00000 0.00031 0.00030 1.90087 A19 1.93481 0.00012 0.00000 -0.00317 -0.00319 1.93162 A20 1.96927 -0.00109 0.00000 -0.00886 -0.00886 1.96041 A21 1.94386 0.00023 0.00000 0.00025 0.00021 1.94408 A22 1.91826 0.00050 0.00000 -0.00011 -0.00017 1.91809 A23 1.75861 0.00016 0.00000 0.01051 0.01051 1.76911 A24 1.92811 0.00024 0.00000 0.00351 0.00352 1.93164 A25 1.92159 -0.00051 0.00000 -0.00273 -0.00274 1.91884 A26 1.92535 -0.00028 0.00000 0.00203 0.00203 1.92738 A27 1.92963 -0.00071 0.00000 -0.00402 -0.00403 1.92560 A28 1.89235 0.00053 0.00000 0.00287 0.00287 1.89522 A29 1.89770 0.00047 0.00000 -0.00040 -0.00042 1.89729 A30 1.89647 0.00056 0.00000 0.00243 0.00243 1.89889 A31 1.94981 -0.00086 0.00000 -0.00430 -0.00430 1.94551 A32 1.91825 -0.00064 0.00000 -0.00226 -0.00227 1.91598 A33 1.92357 -0.00044 0.00000 -0.00105 -0.00105 1.92252 A34 1.89824 0.00070 0.00000 0.00281 0.00281 1.90105 A35 1.88336 0.00071 0.00000 0.00216 0.00216 1.88551 A36 1.88921 0.00061 0.00000 0.00298 0.00298 1.89219 A37 1.95614 -0.00383 0.00000 -0.00018 -0.00020 1.95595 A38 1.78114 -0.00077 0.00000 0.00688 0.00681 1.78795 A39 2.86490 0.00065 0.00000 -0.00254 -0.00265 2.86225 A40 1.93947 -0.00378 0.00000 0.00029 0.00028 1.93975 A41 1.78119 -0.00054 0.00000 0.00812 0.00806 1.78925 D1 -1.08088 0.00030 0.00000 0.00562 0.00560 -1.07527 D2 1.13965 -0.00028 0.00000 -0.00744 -0.00745 1.13220 D3 3.09693 0.00014 0.00000 0.00309 0.00309 3.10002 D4 1.01711 0.00017 0.00000 0.00281 0.00280 1.01991 D5 -3.04555 -0.00040 0.00000 -0.01025 -0.01025 -3.05580 D6 -1.08827 0.00001 0.00000 0.00028 0.00029 -1.08798 D7 3.11356 0.00025 0.00000 0.00477 0.00476 3.11831 D8 -0.94910 -0.00032 0.00000 -0.00829 -0.00829 -0.95739 D9 1.00818 0.00009 0.00000 0.00224 0.00225 1.01043 D10 1.11317 0.00020 0.00000 -0.00414 -0.00413 1.10904 D11 -0.89778 -0.00029 0.00000 -0.00829 -0.00828 -0.90606 D12 -3.05262 -0.00012 0.00000 -0.00377 -0.00375 -3.05637 D13 -1.08691 0.00017 0.00000 0.00615 0.00614 -1.08077 D14 -3.09786 -0.00032 0.00000 0.00200 0.00199 -3.09587 D15 1.03049 -0.00015 0.00000 0.00652 0.00652 1.03701 D16 -3.07681 0.00016 0.00000 -0.00085 -0.00084 -3.07765 D17 1.19542 -0.00033 0.00000 -0.00500 -0.00499 1.19043 D18 -0.95942 -0.00016 0.00000 -0.00048 -0.00046 -0.95988 D19 3.03313 0.00020 0.00000 0.00111 0.00111 3.03424 D20 -1.14125 0.00008 0.00000 0.00029 0.00029 -1.14095 D21 0.93950 0.00016 0.00000 0.00191 0.00190 0.94141 D22 -1.06080 -0.00009 0.00000 -0.01073 -0.01070 -1.07150 D23 1.04801 -0.00021 0.00000 -0.01155 -0.01152 1.03648 D24 3.12876 -0.00013 0.00000 -0.00993 -0.00991 3.11885 D25 1.00653 0.00000 0.00000 -0.00662 -0.00664 0.99989 D26 3.11534 -0.00011 0.00000 -0.00744 -0.00746 3.10788 D27 -1.08710 -0.00004 0.00000 -0.00582 -0.00585 -1.09294 D28 1.11487 -0.00024 0.00000 0.00389 0.00389 1.11876 D29 -0.99504 -0.00018 0.00000 0.00518 0.00519 -0.98985 D30 -3.10734 0.00034 0.00000 0.00775 0.00775 -3.09959 D31 -1.01342 -0.00009 0.00000 -0.01340 -0.01340 -1.02682 D32 3.10969 -0.00003 0.00000 -0.00430 -0.00431 3.10538 D33 0.92959 0.00031 0.00000 -0.00233 -0.00236 0.92723 D34 1.10399 -0.00041 0.00000 -0.01332 -0.01331 1.09068 D35 -1.05608 -0.00036 0.00000 -0.00422 -0.00423 -1.06031 D36 3.04700 -0.00002 0.00000 -0.00225 -0.00227 3.04473 D37 3.11436 0.00018 0.00000 -0.00885 -0.00883 3.10553 D38 0.95429 0.00023 0.00000 0.00025 0.00025 0.95454 D39 -1.22581 0.00057 0.00000 0.00222 0.00220 -1.22361 D40 1.05700 -0.00009 0.00000 -0.00481 -0.00479 1.05221 D41 -3.13835 0.00006 0.00000 -0.00171 -0.00169 -3.14004 D42 -1.04023 0.00011 0.00000 0.00004 0.00005 -1.04018 D43 -1.11218 0.00016 0.00000 0.00583 0.00583 -1.10635 D44 0.97566 0.00031 0.00000 0.00893 0.00893 0.98459 D45 3.07378 0.00037 0.00000 0.01068 0.01067 3.08445 D46 -3.03753 -0.00042 0.00000 -0.00845 -0.00846 -3.04599 D47 -0.94969 -0.00028 0.00000 -0.00535 -0.00536 -0.95505 D48 1.14843 -0.00022 0.00000 -0.00360 -0.00362 1.14480 D49 1.04336 -0.00034 0.00000 -0.00288 -0.00289 1.04046 D50 3.09615 -0.00001 0.00000 -0.00074 -0.00076 3.09539 D51 -1.15960 0.00074 0.00000 0.00587 0.00588 -1.15372 D52 1.61288 0.00090 0.00000 -0.00401 -0.00412 1.60876 D53 -0.64190 0.00035 0.00000 0.05297 0.05296 -0.58894 D54 0.62049 -0.00030 0.00000 -0.05511 -0.05510 0.56539 D55 -1.59214 -0.00073 0.00000 0.00511 0.00520 -1.58694 Item Value Threshold Converged? Maximum Force 0.020307 0.000450 NO RMS Force 0.003659 0.000300 NO Maximum Displacement 0.063948 0.001800 NO RMS Displacement 0.021213 0.001200 NO Predicted change in Energy=-2.355465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358294 -0.322432 -1.046919 2 1 0 2.511788 -1.311387 -1.478764 3 1 0 2.106062 0.372523 -1.845296 4 1 0 3.288099 0.001214 -0.581144 5 6 0 1.241269 -0.372982 -0.013494 6 6 0 -0.072123 -0.796381 -0.678025 7 1 0 0.054222 -1.811021 -1.059712 8 1 0 -0.253382 -0.158314 -1.542994 9 6 0 -1.305090 -0.778356 0.215658 10 1 0 -1.168472 -1.437592 1.073465 11 6 0 -2.566539 -1.162263 -0.534923 12 1 0 -2.467312 -2.170068 -0.937545 13 1 0 -3.427188 -1.137856 0.130987 14 1 0 -2.740954 -0.472650 -1.359028 15 6 0 1.621037 -1.244898 1.172375 16 1 0 0.870574 -1.196180 1.959163 17 1 0 1.727908 -2.280110 0.849619 18 1 0 2.570583 -0.915456 1.591398 19 8 0 1.094140 0.941848 0.587277 20 8 0 0.700233 1.869651 -0.312191 21 1 0 -0.474230 1.841246 -0.208789 22 8 0 -1.466714 0.498910 0.862174 23 8 0 -1.596548 1.492927 -0.046668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089992 0.000000 3 H 1.088112 1.770455 0.000000 4 H 1.089142 1.769549 1.770074 0.000000 5 C 1.522586 2.154493 2.158504 2.156794 0.000000 6 C 2.503525 2.753727 2.733742 3.454943 1.531623 7 H 2.743139 2.542611 3.097589 3.737805 2.138133 8 H 2.663434 2.996643 2.437243 3.673240 2.149288 9 C 3.901583 4.209958 4.148254 4.726521 2.588587 10 H 4.263530 4.480415 4.745340 4.966781 2.849864 11 C 5.022095 5.167444 5.089779 5.969305 3.923551 12 H 5.168384 5.081504 5.310793 6.161675 4.223383 13 H 5.960217 6.155717 6.066613 6.848335 4.732906 14 H 5.110999 5.320631 4.944122 6.097469 4.204581 15 C 2.513913 2.797570 3.457981 2.721528 1.520114 16 H 3.466017 3.811325 4.296646 3.705581 2.169434 17 H 2.797633 2.640883 3.800267 3.112189 2.149167 18 H 2.712464 3.096144 3.699396 2.464761 2.153377 19 O 2.422207 3.369766 2.695464 2.657716 1.453049 20 O 2.845035 3.842087 2.562842 3.203193 2.326229 21 H 3.661578 4.524184 3.390164 4.204698 2.807825 22 O 4.353151 4.958391 4.484540 4.993908 2.976602 23 O 4.465065 5.176244 4.266109 5.135236 3.396457 6 7 8 9 10 6 C 0.000000 7 H 1.091395 0.000000 8 H 1.090026 1.749178 0.000000 9 C 1.522892 2.130890 2.140887 0.000000 10 H 2.163528 2.486941 3.052835 1.090454 0.000000 11 C 2.525165 2.750396 2.715661 1.517238 2.148793 12 H 2.773318 2.549896 3.052082 2.148837 2.503532 13 H 3.468078 3.740472 3.719511 2.153999 2.465746 14 H 2.773306 3.113492 2.514093 2.152858 3.053005 15 C 2.547929 2.785250 3.473808 3.113710 2.797906 16 H 2.829007 3.187172 3.821721 2.819202 2.236169 17 H 2.788415 2.582017 3.761931 3.443290 3.024725 18 H 3.485449 3.763309 4.286311 4.114887 3.810697 19 O 2.445936 3.372283 2.750315 2.975485 3.319266 20 O 2.799660 3.810967 2.556737 3.363315 4.043508 21 H 2.709050 3.787134 2.413943 2.780791 3.588443 22 O 2.448444 3.367888 2.772896 1.440664 1.970693 23 O 2.821952 3.829801 2.601862 2.304884 3.166368 11 12 13 14 15 11 C 0.000000 12 H 1.089781 0.000000 13 H 1.088461 1.768781 0.000000 14 H 1.088640 1.770242 1.770187 0.000000 15 C 4.522996 4.692793 5.155630 5.102092 0.000000 16 H 4.246806 4.525579 4.670802 4.957522 1.088395 17 H 4.648528 4.561352 5.328807 5.302430 1.089613 18 H 5.565265 5.774945 6.177015 6.092087 1.088921 19 O 4.368889 4.969210 4.997578 4.527346 2.324181 20 O 4.462501 5.171435 5.126121 4.292320 3.571027 21 H 3.674940 4.538072 4.208380 3.437325 3.977693 22 O 2.433308 3.370997 2.656519 2.738860 3.559677 23 O 2.868677 3.869034 3.209957 2.625919 4.397113 16 17 18 19 20 16 H 0.000000 17 H 1.772290 0.000000 18 H 1.761842 1.767093 0.000000 19 O 2.550141 3.294162 2.576377 0.000000 20 O 3.819344 4.430174 3.857289 1.350935 0.000000 21 H 3.966670 4.791160 4.484525 1.975455 1.179348 22 O 3.088630 4.234232 4.339582 2.613377 2.820235 23 O 4.164294 5.107949 5.084147 2.818755 2.342568 21 22 23 21 H 0.000000 22 O 1.983394 0.000000 23 O 1.186258 1.353115 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358278 -0.324881 -1.042062 2 1 0 2.511229 -1.315402 -1.470499 3 1 0 2.108240 0.367842 -1.843064 4 1 0 3.287725 -0.000926 -0.575788 5 6 0 1.239492 -0.370725 -0.010324 6 6 0 -0.073341 -0.794584 -0.675667 7 1 0 0.052345 -1.810595 -1.053910 8 1 0 -0.252369 -0.159050 -1.542963 9 6 0 -1.307752 -0.772153 0.215920 10 1 0 -1.173381 -1.428822 1.076048 11 6 0 -2.568451 -1.156859 -0.535512 12 1 0 -2.469839 -2.166067 -0.934757 13 1 0 -3.430162 -1.129243 0.128897 14 1 0 -2.740636 -0.469658 -1.362098 15 6 0 1.616204 -1.239334 1.178942 16 1 0 0.864510 -1.187160 1.964332 17 1 0 1.722292 -2.275705 0.859663 18 1 0 2.565476 -0.909756 1.598477 19 8 0 1.093041 0.946198 0.586010 20 8 0 0.701790 1.871625 -0.317058 21 1 0 -0.472876 1.845032 -0.215502 22 8 0 -1.468821 0.507371 0.858094 23 8 0 -1.595900 1.498648 -0.054123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081765 1.1070915 0.8959767 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 631.9902021932 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 631.9739522758 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001524 0.000433 0.000458 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5038 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167542277 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096408 -0.000028815 -0.000059695 2 1 -0.000003538 -0.000006549 -0.000006120 3 1 -0.000012557 -0.000010989 -0.000015612 4 1 0.000008439 0.000006887 0.000008205 5 6 0.000072201 -0.000095908 0.000076222 6 6 0.000018874 -0.000177743 -0.000210023 7 1 0.000025382 -0.000010145 0.000035975 8 1 -0.000031180 -0.000008586 0.000008484 9 6 -0.000000403 -0.000201413 0.000162293 10 1 0.000034374 -0.000123819 -0.000075763 11 6 -0.000095983 -0.000017689 -0.000036385 12 1 0.000010996 -0.000002698 -0.000020813 13 1 -0.000016397 0.000004165 0.000011752 14 1 0.000010223 -0.000005583 -0.000011095 15 6 0.000031549 -0.000151039 0.000030629 16 1 -0.000012129 0.000040174 -0.000001150 17 1 -0.000038991 -0.000017862 0.000005953 18 1 0.000025406 -0.000012126 -0.000018233 19 8 0.000453308 -0.000889397 0.001039018 20 8 -0.000286368 0.001488353 -0.000178539 21 1 -0.000147904 -0.000260515 -0.001629163 22 8 0.000121749 -0.000961922 0.001024372 23 8 -0.000263460 0.001443217 -0.000140313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629163 RMS 0.000409227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707746 RMS 0.000232935 Search for a saddle point. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11036 -0.00074 0.00171 0.00220 0.00263 Eigenvalues --- 0.00507 0.00554 0.02191 0.03398 0.03629 Eigenvalues --- 0.03789 0.04300 0.04384 0.04432 0.04456 Eigenvalues --- 0.04465 0.04526 0.04589 0.04925 0.05543 Eigenvalues --- 0.06152 0.06586 0.07296 0.07538 0.08528 Eigenvalues --- 0.09390 0.11573 0.12024 0.12236 0.12355 Eigenvalues --- 0.12993 0.13527 0.14241 0.14615 0.14902 Eigenvalues --- 0.15381 0.17195 0.17883 0.19524 0.20140 Eigenvalues --- 0.21145 0.22279 0.25015 0.25528 0.25933 Eigenvalues --- 0.27166 0.27594 0.30153 0.30857 0.31392 Eigenvalues --- 0.32695 0.33031 0.33082 0.33189 0.33224 Eigenvalues --- 0.33319 0.33424 0.33523 0.33689 0.33909 Eigenvalues --- 0.34005 0.34046 0.43771 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.67654 -0.66855 -0.19260 0.19222 -0.05708 R13 D52 D55 A38 A41 1 0.05198 0.03674 0.03609 -0.03272 0.02947 RFO step: Lambda0=3.272839846D-10 Lambda=-9.00809550D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02025622 RMS(Int)= 0.04009300 Iteration 2 RMS(Cart)= 0.00771129 RMS(Int)= 0.01411947 Iteration 3 RMS(Cart)= 0.00472495 RMS(Int)= 0.00181851 Iteration 4 RMS(Cart)= 0.00014072 RMS(Int)= 0.00181527 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00181527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00001 0.00000 -0.00037 -0.00037 2.05942 R2 2.05623 0.00001 0.00000 -0.00024 -0.00024 2.05599 R3 2.05818 0.00001 0.00000 -0.00049 -0.00049 2.05769 R4 2.87727 0.00011 0.00000 0.00017 0.00017 2.87744 R5 2.89435 0.00017 0.00000 0.00051 0.00138 2.89573 R6 2.87260 0.00010 0.00000 0.00087 0.00087 2.87347 R7 2.74586 0.00042 0.00000 -0.00112 -0.00104 2.74482 R8 2.06244 0.00000 0.00000 -0.00085 -0.00085 2.06159 R9 2.05985 -0.00001 0.00000 -0.00016 -0.00016 2.05969 R10 2.87785 0.00015 0.00000 0.00120 0.00210 2.87995 R11 2.06066 0.00002 0.00000 -0.00030 -0.00030 2.06036 R12 2.86716 0.00011 0.00000 0.00002 0.00002 2.86718 R13 2.72246 0.00038 0.00000 -0.00058 -0.00063 2.72183 R14 2.05939 0.00001 0.00000 -0.00036 -0.00036 2.05902 R15 2.05689 0.00002 0.00000 -0.00041 -0.00041 2.05648 R16 2.05723 0.00000 0.00000 -0.00059 -0.00059 2.05664 R17 2.05677 0.00001 0.00000 -0.00022 -0.00022 2.05655 R18 2.05907 0.00001 0.00000 -0.00046 -0.00046 2.05862 R19 2.05776 0.00001 0.00000 -0.00049 -0.00049 2.05727 R20 2.55290 0.00171 0.00000 0.00639 0.00638 2.55928 R21 2.22864 0.00016 0.00000 0.00075 -0.00028 2.22837 R22 2.24170 0.00016 0.00000 0.00280 0.00174 2.24344 R23 2.55702 0.00166 0.00000 0.00572 0.00553 2.56255 A1 1.89803 -0.00001 0.00000 -0.00034 -0.00034 1.89769 A2 1.89529 0.00001 0.00000 0.00065 0.00065 1.89593 A3 1.91994 0.00000 0.00000 -0.00117 -0.00117 1.91877 A4 1.89852 0.00001 0.00000 0.00056 0.00056 1.89908 A5 1.92745 0.00000 0.00000 0.00036 0.00036 1.92781 A6 1.92401 0.00000 0.00000 -0.00004 -0.00004 1.92397 A7 1.92176 0.00001 0.00000 -0.00082 -0.00178 1.91998 A8 1.94470 0.00001 0.00000 -0.00052 -0.00057 1.94413 A9 1.90167 -0.00001 0.00000 0.00221 0.00258 1.90424 A10 1.97593 -0.00007 0.00000 -0.00560 -0.00454 1.97139 A11 1.92059 0.00002 0.00000 0.00314 0.00300 1.92359 A12 1.79443 0.00004 0.00000 0.00217 0.00192 1.79635 A13 1.88543 0.00000 0.00000 -0.00063 -0.00156 1.88387 A14 1.90188 0.00001 0.00000 0.00289 0.00120 1.90308 A15 2.02237 -0.00001 0.00000 -0.00615 -0.00177 2.02060 A16 1.86078 0.00001 0.00000 0.00156 0.00220 1.86297 A17 1.88595 0.00000 0.00000 0.00093 -0.00004 1.88590 A18 1.90087 -0.00001 0.00000 0.00194 0.00028 1.90115 A19 1.93162 -0.00005 0.00000 -0.00494 -0.00380 1.92782 A20 1.96041 0.00001 0.00000 -0.00038 -0.00171 1.95870 A21 1.94408 0.00002 0.00000 -0.00089 -0.00087 1.94321 A22 1.91809 0.00000 0.00000 -0.00131 -0.00136 1.91673 A23 1.76911 0.00005 0.00000 0.00564 0.00538 1.77449 A24 1.93164 -0.00003 0.00000 0.00234 0.00294 1.93458 A25 1.91884 0.00000 0.00000 -0.00164 -0.00164 1.91721 A26 1.92738 0.00001 0.00000 0.00105 0.00105 1.92843 A27 1.92560 -0.00001 0.00000 -0.00027 -0.00028 1.92533 A28 1.89522 0.00001 0.00000 0.00116 0.00116 1.89638 A29 1.89729 -0.00001 0.00000 -0.00086 -0.00086 1.89642 A30 1.89889 0.00000 0.00000 0.00057 0.00057 1.89947 A31 1.94551 -0.00005 0.00000 -0.00374 -0.00374 1.94176 A32 1.91598 0.00001 0.00000 -0.00026 -0.00026 1.91572 A33 1.92252 0.00001 0.00000 0.00216 0.00216 1.92467 A34 1.90105 0.00001 0.00000 0.00038 0.00038 1.90143 A35 1.88551 0.00002 0.00000 0.00055 0.00056 1.88607 A36 1.89219 0.00000 0.00000 0.00102 0.00102 1.89322 A37 1.95595 0.00028 0.00000 0.00372 0.00351 1.95946 A38 1.78795 -0.00001 0.00000 0.01186 0.00191 1.78987 A39 2.86225 -0.00007 0.00000 0.03765 0.02718 2.88942 A40 1.93975 0.00026 0.00000 0.00199 0.00142 1.94117 A41 1.78925 0.00002 0.00000 0.01403 0.00366 1.79291 D1 -1.07527 0.00004 0.00000 -0.00647 -0.00686 -1.08213 D2 1.13220 -0.00004 0.00000 -0.01480 -0.01455 1.11766 D3 3.10002 0.00000 0.00000 -0.01122 -0.01108 3.08894 D4 1.01991 0.00003 0.00000 -0.00742 -0.00781 1.01210 D5 -3.05580 -0.00005 0.00000 -0.01575 -0.01549 -3.07129 D6 -1.08798 -0.00001 0.00000 -0.01217 -0.01203 -1.10001 D7 3.11831 0.00003 0.00000 -0.00651 -0.00690 3.11141 D8 -0.95739 -0.00004 0.00000 -0.01484 -0.01459 -0.97198 D9 1.01043 0.00000 0.00000 -0.01126 -0.01112 0.99931 D10 1.10904 -0.00002 0.00000 -0.00306 -0.00325 1.10579 D11 -0.90606 -0.00003 0.00000 -0.00608 -0.00563 -0.91170 D12 -3.05637 -0.00003 0.00000 -0.00649 -0.00569 -3.06206 D13 -1.08077 0.00002 0.00000 0.00250 0.00229 -1.07848 D14 -3.09587 0.00000 0.00000 -0.00052 -0.00009 -3.09596 D15 1.03701 0.00001 0.00000 -0.00093 -0.00014 1.03686 D16 -3.07765 0.00000 0.00000 0.00115 0.00072 -3.07694 D17 1.19043 -0.00002 0.00000 -0.00187 -0.00166 1.18877 D18 -0.95988 -0.00002 0.00000 -0.00228 -0.00172 -0.96160 D19 3.03424 0.00000 0.00000 -0.03790 -0.03766 2.99658 D20 -1.14095 -0.00001 0.00000 -0.04004 -0.03979 -1.18075 D21 0.94141 0.00000 0.00000 -0.03760 -0.03736 0.90405 D22 -1.07150 -0.00004 0.00000 -0.04375 -0.04397 -1.11548 D23 1.03648 -0.00005 0.00000 -0.04589 -0.04611 0.99038 D24 3.11885 -0.00003 0.00000 -0.04345 -0.04367 3.07518 D25 0.99989 -0.00002 0.00000 -0.04144 -0.04147 0.95843 D26 3.10788 -0.00003 0.00000 -0.04357 -0.04360 3.06428 D27 -1.09294 -0.00001 0.00000 -0.04114 -0.04116 -1.13411 D28 1.11876 0.00001 0.00000 0.00471 0.00652 1.12528 D29 -0.98985 -0.00001 0.00000 0.00239 0.00522 -0.98463 D30 -3.09959 0.00003 0.00000 0.00621 0.00801 -3.09159 D31 -1.02682 -0.00004 0.00000 -0.02349 -0.02441 -1.05123 D32 3.10538 -0.00001 0.00000 -0.01786 -0.01864 3.08674 D33 0.92723 0.00001 0.00000 -0.01998 -0.02056 0.90667 D34 1.09068 -0.00005 0.00000 -0.02776 -0.02766 1.06302 D35 -1.06031 -0.00002 0.00000 -0.02213 -0.02190 -1.08220 D36 3.04473 -0.00001 0.00000 -0.02425 -0.02381 3.02092 D37 3.10553 -0.00004 0.00000 -0.02440 -0.02494 3.08058 D38 0.95454 -0.00001 0.00000 -0.01877 -0.01918 0.93536 D39 -1.22361 0.00000 0.00000 -0.02089 -0.02109 -1.24470 D40 1.05221 -0.00004 0.00000 -0.00268 -0.00233 1.04988 D41 -3.14004 -0.00002 0.00000 -0.00161 -0.00127 -3.14130 D42 -1.04018 -0.00002 0.00000 -0.00040 -0.00005 -1.04023 D43 -1.10635 0.00003 0.00000 0.00494 0.00476 -1.10158 D44 0.98459 0.00004 0.00000 0.00601 0.00583 0.99042 D45 3.08445 0.00004 0.00000 0.00722 0.00704 3.09149 D46 -3.04599 -0.00002 0.00000 -0.00233 -0.00250 -3.04849 D47 -0.95505 -0.00001 0.00000 -0.00127 -0.00144 -0.95649 D48 1.14480 -0.00001 0.00000 -0.00005 -0.00022 1.14458 D49 1.04046 0.00003 0.00000 0.02711 0.02397 1.06443 D50 3.09539 0.00000 0.00000 0.02410 0.02214 3.11753 D51 -1.15372 0.00002 0.00000 0.02651 0.02464 -1.12908 D52 1.60876 -0.00006 0.00000 -0.05991 -0.06061 1.54815 D53 -0.58894 0.00026 0.00000 0.50633 0.50637 -0.08257 D54 0.56539 -0.00024 0.00000 -0.52205 -0.52201 0.04338 D55 -1.58694 0.00003 0.00000 0.06594 0.06647 -1.52047 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.085646 0.001800 NO RMS Displacement 0.021121 0.001200 NO Predicted change in Energy=-4.971598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359909 -0.320194 -1.045124 2 1 0 2.520045 -1.313171 -1.464661 3 1 0 2.103337 0.362835 -1.852187 4 1 0 3.286645 0.015490 -0.582364 5 6 0 1.242239 -0.367045 -0.012089 6 6 0 -0.068927 -0.798544 -0.677493 7 1 0 0.063957 -1.813448 -1.054950 8 1 0 -0.254017 -0.163210 -1.543557 9 6 0 -1.302086 -0.785308 0.217906 10 1 0 -1.167440 -1.462271 1.061906 11 6 0 -2.564921 -1.151697 -0.539091 12 1 0 -2.468380 -2.153401 -0.956790 13 1 0 -3.426396 -1.133257 0.125584 14 1 0 -2.734387 -0.449779 -1.353370 15 6 0 1.620104 -1.239450 1.174621 16 1 0 0.886781 -1.156714 1.974457 17 1 0 1.684954 -2.280558 0.860578 18 1 0 2.587964 -0.937932 1.571502 19 8 0 1.092381 0.948020 0.586156 20 8 0 0.689318 1.877705 -0.312390 21 1 0 -0.485734 1.797910 -0.254111 22 8 0 -1.453154 0.483246 0.883108 23 8 0 -1.606536 1.491145 -0.011018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089797 0.000000 3 H 1.087984 1.769977 0.000000 4 H 1.088884 1.769594 1.770117 0.000000 5 C 1.522676 2.153580 2.158744 2.156651 0.000000 6 C 2.502643 2.754497 2.729000 3.454210 1.532354 7 H 2.738850 2.539785 3.087210 3.735514 2.137285 8 H 2.665650 3.004007 2.434974 3.673161 2.150750 9 C 3.901510 4.209317 4.147339 4.726326 2.588712 10 H 4.264517 4.472507 4.745623 4.972552 2.856490 11 C 5.020102 5.171038 5.080420 5.966995 3.922739 12 H 5.165349 5.084123 5.294694 6.161542 4.225189 13 H 5.959275 6.158037 6.060349 6.847316 4.733095 14 H 5.105258 5.326058 4.930795 6.088001 4.197551 15 C 2.513883 2.789469 3.458670 2.727495 1.520577 16 H 3.462332 3.810455 4.293279 3.697397 2.167094 17 H 2.816077 2.653291 3.810730 3.149497 2.149204 18 H 2.698210 3.060016 3.694388 2.456890 2.155145 19 O 2.424061 3.370024 2.703700 2.655155 1.452498 20 O 2.856315 3.854994 2.581716 3.207310 2.331267 21 H 3.634523 4.492100 3.364012 4.185166 2.780556 22 O 4.347763 4.952317 4.488315 4.983182 2.964711 23 O 4.481408 5.196724 4.292569 5.142686 3.401233 6 7 8 9 10 6 C 0.000000 7 H 1.090946 0.000000 8 H 1.089943 1.750181 0.000000 9 C 1.524005 2.131503 2.142010 0.000000 10 H 2.161660 2.474013 3.051285 1.090296 0.000000 11 C 2.524650 2.759534 2.706721 1.517247 2.147697 12 H 2.769660 2.556939 3.034561 2.147517 2.499048 13 H 3.468366 3.746850 3.713625 2.154597 2.467354 14 H 2.771844 3.127200 2.504102 2.152434 3.051888 15 C 2.545103 2.778858 3.472624 3.108173 2.798706 16 H 2.841567 3.207124 3.829477 2.830999 2.268466 17 H 2.763716 2.552463 3.744682 3.401648 2.974269 18 H 3.483745 3.746383 4.287265 4.121651 3.825922 19 O 2.448659 3.372920 2.753779 2.978843 3.338058 20 O 2.805449 3.816685 2.563394 3.367276 4.060996 21 H 2.663560 3.739707 2.358464 2.749953 3.581257 22 O 2.448375 3.366377 2.782901 1.440328 1.974497 23 O 2.837446 3.847165 2.629615 2.308102 3.172797 11 12 13 14 15 11 C 0.000000 12 H 1.089588 0.000000 13 H 1.088243 1.769187 0.000000 14 H 1.088328 1.769283 1.770120 0.000000 15 C 4.523157 4.700417 5.155475 5.096657 0.000000 16 H 4.269918 4.565381 4.692801 4.968606 1.088277 17 H 4.614633 4.535326 5.289841 5.271043 1.089373 18 H 5.572479 5.782408 6.188809 6.092667 1.088660 19 O 4.364729 4.967748 4.996317 4.512179 2.325900 20 O 4.451826 5.161020 5.118283 4.268792 3.576901 21 H 3.620002 4.476326 4.169340 3.364062 3.962497 22 O 2.435512 3.371619 2.660941 2.741154 3.535191 23 O 2.860416 3.862638 3.196566 2.615558 4.390113 16 17 18 19 20 16 H 0.000000 17 H 1.772239 0.000000 18 H 1.761891 1.767338 0.000000 19 O 2.529734 3.293959 2.600863 0.000000 20 O 3.804781 4.433768 3.883518 1.354311 0.000000 21 H 3.947165 4.752717 4.501701 1.979598 1.179200 22 O 3.058726 4.181727 4.338694 2.604600 2.822042 23 O 4.143657 5.081272 5.098884 2.817047 2.347595 21 22 23 21 H 0.000000 22 O 1.989349 0.000000 23 O 1.187180 1.356041 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362872 -0.328673 -1.037335 2 1 0 2.523698 -1.325455 -1.447479 3 1 0 2.110481 0.347534 -1.851431 4 1 0 3.288002 0.010067 -0.573590 5 6 0 1.240773 -0.365288 -0.008697 6 6 0 -0.068028 -0.801206 -0.675874 7 1 0 0.065343 -1.819518 -1.043864 8 1 0 -0.248740 -0.173285 -1.548247 9 6 0 -1.304964 -0.778821 0.214116 10 1 0 -1.174648 -1.448509 1.064575 11 6 0 -2.564974 -1.150485 -0.545015 12 1 0 -2.467760 -2.155910 -0.953514 13 1 0 -3.429244 -1.125309 0.115801 14 1 0 -2.730208 -0.455545 -1.366120 15 6 0 1.612635 -1.227668 1.187201 16 1 0 0.876012 -1.137152 1.983154 17 1 0 1.677674 -2.271554 0.882563 18 1 0 2.579131 -0.923714 1.585544 19 8 0 1.089820 0.955124 0.577371 20 8 0 0.691600 1.877331 -0.330986 21 1 0 -0.483777 1.799297 -0.277014 22 8 0 -1.457462 0.495670 0.867540 23 8 0 -1.605938 1.495862 -0.036019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9061228 1.1071635 0.8972379 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 631.8760676908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 631.8597698769 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001095 0.000152 -0.000905 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167461085 A.U. after 17 cycles NFock= 17 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184620 0.000276331 0.000045424 2 1 0.000082938 -0.000125674 -0.000052576 3 1 0.000046142 0.000134662 -0.000102326 4 1 0.000124430 0.000052126 0.000036069 5 6 -0.000350129 -0.000794498 -0.000379323 6 6 -0.000105860 0.000682985 0.000489706 7 1 -0.000081254 -0.000078322 -0.000292916 8 1 0.000069001 -0.000079827 -0.000273038 9 6 0.000550921 -0.000330504 -0.000598240 10 1 0.000053443 0.000376916 0.000486095 11 6 0.000099935 0.000106044 0.000018237 12 1 -0.000052816 -0.000176337 0.000020487 13 1 -0.000108532 -0.000023842 0.000093196 14 1 -0.000109442 0.000124980 -0.000060772 15 6 -0.000156423 0.000425261 0.000110642 16 1 -0.000156134 -0.000124393 0.000106625 17 1 0.000148968 -0.000141102 -0.000011537 18 1 0.000099246 0.000063826 0.000107929 19 8 0.000056674 0.000910154 -0.000617787 20 8 0.000270208 -0.001849158 -0.000110108 21 1 0.000018500 0.001564753 0.001648659 22 8 -0.000715879 0.000688787 -0.000427810 23 8 0.000400684 -0.001683168 -0.000236635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849158 RMS 0.000506314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280333 RMS 0.000196306 Search for a saddle point. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11032 0.00106 0.00172 0.00220 0.00264 Eigenvalues --- 0.00514 0.00555 0.02181 0.03402 0.03634 Eigenvalues --- 0.03784 0.04299 0.04384 0.04432 0.04455 Eigenvalues --- 0.04464 0.04525 0.04588 0.04919 0.05394 Eigenvalues --- 0.06133 0.06579 0.07296 0.07444 0.08492 Eigenvalues --- 0.09358 0.11572 0.12024 0.12236 0.12355 Eigenvalues --- 0.12984 0.13524 0.14241 0.14614 0.14902 Eigenvalues --- 0.15380 0.17187 0.17875 0.19524 0.20134 Eigenvalues --- 0.21141 0.22277 0.25015 0.25525 0.25931 Eigenvalues --- 0.27162 0.27593 0.30149 0.30860 0.31404 Eigenvalues --- 0.32695 0.33031 0.33082 0.33189 0.33225 Eigenvalues --- 0.33320 0.33428 0.33523 0.33692 0.33910 Eigenvalues --- 0.34010 0.34047 0.43810 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.67674 -0.66856 -0.19277 0.19252 -0.05988 R13 A38 A41 D52 D55 1 0.05483 -0.03244 0.02913 0.02886 0.02881 RFO step: Lambda0=2.675792032D-09 Lambda=-2.14199273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01415226 RMS(Int)= 0.00618352 Iteration 2 RMS(Cart)= 0.00249959 RMS(Int)= 0.00034896 Iteration 3 RMS(Cart)= 0.00003349 RMS(Int)= 0.00034782 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 0.00015 0.00000 0.00044 0.00044 2.05985 R2 2.05599 0.00015 0.00000 0.00030 0.00030 2.05629 R3 2.05769 0.00014 0.00000 0.00047 0.00047 2.05817 R4 2.87744 0.00011 0.00000 0.00011 0.00011 2.87755 R5 2.89573 -0.00013 0.00000 -0.00132 -0.00118 2.89455 R6 2.87347 0.00010 0.00000 -0.00026 -0.00026 2.87321 R7 2.74482 -0.00012 0.00000 0.00182 0.00184 2.74666 R8 2.06159 0.00016 0.00000 0.00077 0.00077 2.06236 R9 2.05969 0.00016 0.00000 0.00029 0.00029 2.05998 R10 2.87995 -0.00005 0.00000 -0.00195 -0.00180 2.87815 R11 2.06036 0.00015 0.00000 0.00033 0.00033 2.06070 R12 2.86718 0.00010 0.00000 0.00027 0.00027 2.86746 R13 2.72183 -0.00010 0.00000 0.00140 0.00138 2.72321 R14 2.05902 0.00015 0.00000 0.00042 0.00042 2.05944 R15 2.05648 0.00014 0.00000 0.00044 0.00044 2.05693 R16 2.05664 0.00014 0.00000 0.00057 0.00057 2.05721 R17 2.05655 0.00017 0.00000 0.00029 0.00029 2.05683 R18 2.05862 0.00015 0.00000 0.00049 0.00049 2.05911 R19 2.05727 0.00014 0.00000 0.00047 0.00047 2.05774 R20 2.55928 -0.00128 0.00000 -0.00304 -0.00302 2.55626 R21 2.22837 -0.00002 0.00000 0.00120 0.00104 2.22941 R22 2.24344 0.00005 0.00000 -0.00060 -0.00076 2.24268 R23 2.56255 -0.00111 0.00000 -0.00214 -0.00218 2.56036 A1 1.89769 -0.00002 0.00000 0.00034 0.00034 1.89803 A2 1.89593 -0.00004 0.00000 -0.00052 -0.00052 1.89542 A3 1.91877 0.00006 0.00000 0.00097 0.00097 1.91975 A4 1.89908 -0.00006 0.00000 -0.00055 -0.00055 1.89853 A5 1.92781 0.00008 0.00000 -0.00006 -0.00006 1.92775 A6 1.92397 -0.00001 0.00000 -0.00019 -0.00019 1.92377 A7 1.91998 0.00003 0.00000 0.00228 0.00207 1.92205 A8 1.94413 0.00016 0.00000 0.00081 0.00080 1.94493 A9 1.90424 -0.00016 0.00000 -0.00263 -0.00256 1.90168 A10 1.97139 0.00001 0.00000 0.00275 0.00297 1.97436 A11 1.92359 0.00009 0.00000 -0.00185 -0.00186 1.92173 A12 1.79635 -0.00016 0.00000 -0.00192 -0.00197 1.79438 A13 1.88387 0.00006 0.00000 0.00135 0.00117 1.88503 A14 1.90308 0.00011 0.00000 0.00088 0.00053 1.90361 A15 2.02060 -0.00020 0.00000 -0.00134 -0.00044 2.02016 A16 1.86297 -0.00016 0.00000 -0.00287 -0.00274 1.86023 A17 1.88590 0.00006 0.00000 0.00032 0.00012 1.88602 A18 1.90115 0.00012 0.00000 0.00145 0.00112 1.90227 A19 1.92782 0.00008 0.00000 0.00201 0.00225 1.93008 A20 1.95870 0.00007 0.00000 0.00251 0.00222 1.96092 A21 1.94321 0.00014 0.00000 0.00116 0.00118 1.94438 A22 1.91673 0.00006 0.00000 0.00139 0.00138 1.91810 A23 1.77449 -0.00019 0.00000 -0.00448 -0.00454 1.76995 A24 1.93458 -0.00017 0.00000 -0.00320 -0.00308 1.93150 A25 1.91721 0.00004 0.00000 0.00145 0.00145 1.91866 A26 1.92843 -0.00005 0.00000 -0.00100 -0.00100 1.92743 A27 1.92533 0.00008 0.00000 0.00018 0.00018 1.92551 A28 1.89638 -0.00005 0.00000 -0.00091 -0.00091 1.89547 A29 1.89642 0.00002 0.00000 0.00083 0.00082 1.89725 A30 1.89947 -0.00004 0.00000 -0.00055 -0.00055 1.89891 A31 1.94176 0.00007 0.00000 0.00255 0.00255 1.94432 A32 1.91572 0.00007 0.00000 0.00047 0.00047 1.91619 A33 1.92467 0.00001 0.00000 -0.00159 -0.00159 1.92309 A34 1.90143 -0.00006 0.00000 -0.00033 -0.00034 1.90109 A35 1.88607 -0.00002 0.00000 -0.00035 -0.00035 1.88572 A36 1.89322 -0.00006 0.00000 -0.00084 -0.00084 1.89238 A37 1.95946 -0.00022 0.00000 -0.00166 -0.00168 1.95778 A38 1.78987 0.00010 0.00000 0.00489 0.00302 1.79288 A39 2.88942 -0.00011 0.00000 -0.00840 -0.01029 2.87913 A40 1.94117 -0.00018 0.00000 0.00013 0.00001 1.94118 A41 1.79291 0.00004 0.00000 0.00370 0.00169 1.79460 D1 -1.08213 -0.00007 0.00000 0.00279 0.00271 -1.07943 D2 1.11766 0.00009 0.00000 0.00867 0.00873 1.12638 D3 3.08894 -0.00010 0.00000 0.00530 0.00533 3.09427 D4 1.01210 -0.00001 0.00000 0.00379 0.00371 1.01581 D5 -3.07129 0.00015 0.00000 0.00968 0.00973 -3.06156 D6 -1.10001 -0.00004 0.00000 0.00631 0.00633 -1.09367 D7 3.11141 -0.00004 0.00000 0.00294 0.00286 3.11427 D8 -0.97198 0.00012 0.00000 0.00882 0.00888 -0.96310 D9 0.99931 -0.00007 0.00000 0.00545 0.00548 1.00479 D10 1.10579 0.00011 0.00000 0.00320 0.00317 1.10896 D11 -0.91170 0.00021 0.00000 0.00541 0.00550 -0.90619 D12 -3.06206 0.00011 0.00000 0.00375 0.00391 -3.05814 D13 -1.07848 -0.00013 0.00000 -0.00168 -0.00172 -1.08020 D14 -3.09596 -0.00003 0.00000 0.00052 0.00061 -3.09535 D15 1.03686 -0.00014 0.00000 -0.00114 -0.00098 1.03588 D16 -3.07694 0.00000 0.00000 0.00022 0.00013 -3.07681 D17 1.18877 0.00010 0.00000 0.00243 0.00246 1.19123 D18 -0.96160 -0.00001 0.00000 0.00077 0.00087 -0.96073 D19 2.99658 -0.00005 0.00000 0.02388 0.02393 3.02051 D20 -1.18075 -0.00004 0.00000 0.02542 0.02548 -1.15527 D21 0.90405 -0.00007 0.00000 0.02370 0.02375 0.92780 D22 -1.11548 0.00013 0.00000 0.02965 0.02959 -1.08588 D23 0.99038 0.00014 0.00000 0.03120 0.03114 1.02152 D24 3.07518 0.00010 0.00000 0.02948 0.02942 3.10460 D25 0.95843 0.00015 0.00000 0.02764 0.02764 0.98606 D26 3.06428 0.00015 0.00000 0.02918 0.02919 3.09347 D27 -1.13411 0.00012 0.00000 0.02746 0.02747 -1.10664 D28 1.12528 0.00005 0.00000 -0.00577 -0.00538 1.11989 D29 -0.98463 0.00005 0.00000 -0.00576 -0.00516 -0.98978 D30 -3.09159 0.00008 0.00000 -0.00700 -0.00662 -3.09821 D31 -1.05123 0.00022 0.00000 0.02050 0.02030 -1.03093 D32 3.08674 0.00003 0.00000 0.01545 0.01528 3.10202 D33 0.90667 0.00010 0.00000 0.01688 0.01675 0.92342 D34 1.06302 0.00020 0.00000 0.02159 0.02161 1.08463 D35 -1.08220 0.00002 0.00000 0.01655 0.01659 -1.06561 D36 3.02092 0.00009 0.00000 0.01797 0.01806 3.03898 D37 3.08058 0.00011 0.00000 0.01914 0.01902 3.09960 D38 0.93536 -0.00007 0.00000 0.01409 0.01400 0.94937 D39 -1.24470 0.00000 0.00000 0.01551 0.01547 -1.22923 D40 1.04988 0.00008 0.00000 0.00106 0.00114 1.05102 D41 -3.14130 0.00002 0.00000 0.00023 0.00031 -3.14100 D42 -1.04023 -0.00001 0.00000 -0.00099 -0.00091 -1.04114 D43 -1.10158 -0.00011 0.00000 -0.00429 -0.00433 -1.10592 D44 0.99042 -0.00018 0.00000 -0.00512 -0.00516 0.98526 D45 3.09149 -0.00021 0.00000 -0.00634 -0.00639 3.08511 D46 -3.04849 0.00018 0.00000 0.00203 0.00199 -3.04650 D47 -0.95649 0.00012 0.00000 0.00119 0.00116 -0.95533 D48 1.14458 0.00009 0.00000 -0.00003 -0.00006 1.14453 D49 1.06443 -0.00020 0.00000 -0.01776 -0.01845 1.04598 D50 3.11753 -0.00016 0.00000 -0.01738 -0.01782 3.09972 D51 -1.12908 -0.00027 0.00000 -0.01951 -0.01991 -1.14899 D52 1.54815 0.00003 0.00000 0.02541 0.02547 1.57362 D53 -0.08257 -0.00030 0.00000 -0.23278 -0.23271 -0.31529 D54 0.04338 0.00032 0.00000 0.24519 0.24510 0.28847 D55 -1.52047 0.00004 0.00000 -0.02991 -0.02998 -1.55045 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.054558 0.001800 NO RMS Displacement 0.013912 0.001200 NO Predicted change in Energy=-1.206829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359815 -0.320011 -1.045144 2 1 0 2.517426 -1.309797 -1.473680 3 1 0 2.106665 0.371648 -1.846129 4 1 0 3.287590 0.008289 -0.578594 5 6 0 1.241199 -0.371527 -0.013270 6 6 0 -0.071175 -0.795922 -0.679419 7 1 0 0.056802 -1.810400 -1.060877 8 1 0 -0.253556 -0.158787 -1.544926 9 6 0 -1.303037 -0.780075 0.216096 10 1 0 -1.164703 -1.443755 1.070217 11 6 0 -2.566441 -1.159727 -0.533673 12 1 0 -2.468461 -2.165695 -0.941246 13 1 0 -3.425729 -1.137809 0.134106 14 1 0 -2.742018 -0.466180 -1.354208 15 6 0 1.618757 -1.245224 1.172409 16 1 0 0.873130 -1.185584 1.963081 17 1 0 1.711522 -2.282434 0.851647 18 1 0 2.574425 -0.925856 1.585240 19 8 0 1.093534 0.942972 0.589111 20 8 0 0.699306 1.874673 -0.308858 21 1 0 -0.477165 1.822015 -0.238456 22 8 0 -1.462537 0.494857 0.868598 23 8 0 -1.599694 1.494702 -0.035399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090028 0.000000 3 H 1.088142 1.770508 0.000000 4 H 1.089135 1.769656 1.770101 0.000000 5 C 1.522735 2.154508 2.158868 2.156750 0.000000 6 C 2.503989 2.756044 2.732658 3.455174 1.531728 7 H 2.743243 2.544736 3.095140 3.738746 2.137904 8 H 2.665611 3.001373 2.437771 3.674429 2.150702 9 C 3.901137 4.210925 4.147928 4.725136 2.587017 10 H 4.261429 4.477436 4.743691 4.964869 2.848153 11 C 5.023418 5.172218 5.089752 5.969587 3.923035 12 H 5.170067 5.086759 5.309303 6.163590 4.223950 13 H 5.960868 6.159192 6.066891 6.847637 4.731714 14 H 5.113276 5.328013 4.945066 6.097776 4.203938 15 C 2.514503 2.795276 3.458887 2.724392 1.520438 16 H 3.465381 3.811885 4.296121 3.703386 2.168900 17 H 2.805210 2.646253 3.805034 3.126819 2.149616 18 H 2.707771 3.083448 3.698190 2.462399 2.154067 19 O 2.422681 3.370096 2.698748 2.655382 1.453470 20 O 2.848867 3.847495 2.569619 3.202399 2.329471 21 H 3.645199 4.505730 3.371106 4.192693 2.795551 22 O 4.351643 4.958140 4.485992 4.989471 2.972961 23 O 4.471071 5.185031 4.275171 5.137123 3.399113 6 7 8 9 10 6 C 0.000000 7 H 1.091354 0.000000 8 H 1.090094 1.748843 0.000000 9 C 1.523050 2.131054 2.142103 0.000000 10 H 2.162572 2.483559 3.052917 1.090473 0.000000 11 C 2.525856 2.753674 2.715502 1.517392 2.148954 12 H 2.773411 2.552939 3.049248 2.148859 2.503391 13 H 3.468680 3.742777 3.720257 2.154186 2.466201 14 H 2.774432 3.118712 2.514619 2.152917 3.053099 15 C 2.546961 2.783288 3.474163 3.109305 2.792401 16 H 2.833082 3.193917 3.824898 2.819946 2.239781 17 H 2.780628 2.572676 3.756989 3.427619 3.003968 18 H 3.484934 3.758029 4.287634 4.114671 3.809796 19 O 2.447339 3.373179 2.753659 2.975161 3.320777 20 O 2.804110 3.815509 2.563351 3.366399 4.048252 21 H 2.685679 3.762438 2.383367 2.767590 3.584771 22 O 2.449154 3.368305 2.777406 1.441059 1.971692 23 O 2.828089 3.836572 2.612429 2.307783 3.169564 11 12 13 14 15 11 C 0.000000 12 H 1.089810 0.000000 13 H 1.088478 1.768981 0.000000 14 H 1.088629 1.770232 1.770205 0.000000 15 C 4.520388 4.692563 5.151353 5.099712 0.000000 16 H 4.250305 4.534529 4.672003 4.958956 1.088429 17 H 4.634711 4.549763 5.311909 5.291370 1.089632 18 H 5.565339 5.775035 6.176776 6.092309 1.088911 19 O 4.367769 4.969267 4.996040 4.524783 2.324714 20 O 4.463545 5.172933 5.127102 4.291278 3.573975 21 H 3.652809 4.512317 4.194447 3.407389 3.973837 22 O 2.433643 3.371343 2.656915 2.738893 3.551697 23 O 2.868601 3.869602 3.208309 2.624733 4.395955 16 17 18 19 20 16 H 0.000000 17 H 1.772361 0.000000 18 H 1.761996 1.767219 0.000000 19 O 2.543054 3.294553 2.584150 0.000000 20 O 3.815376 4.433158 3.866089 1.352712 0.000000 21 H 3.964305 4.777570 4.493202 1.981080 1.179751 22 O 3.078492 4.217616 4.339247 2.610061 2.822032 23 O 4.158451 5.100760 5.090073 2.819201 2.346180 21 22 23 21 H 0.000000 22 O 1.989441 0.000000 23 O 1.186776 1.354885 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360647 -0.325366 -1.039567 2 1 0 2.517791 -1.317355 -1.463152 3 1 0 2.110748 0.363026 -1.844378 4 1 0 3.287710 0.003572 -0.572053 5 6 0 1.239210 -0.370359 -0.010453 6 6 0 -0.072075 -0.795685 -0.678149 7 1 0 0.055269 -1.812103 -1.054622 8 1 0 -0.251122 -0.162225 -1.547042 9 6 0 -1.306285 -0.773757 0.213999 10 1 0 -1.171297 -1.433743 1.071511 11 6 0 -2.568306 -1.154803 -0.537390 12 1 0 -2.470875 -2.162782 -0.940097 13 1 0 -3.429329 -1.128445 0.127990 14 1 0 -2.740578 -0.464737 -1.361552 15 6 0 1.612199 -1.239227 1.180210 16 1 0 0.864572 -1.174769 1.968612 17 1 0 1.704134 -2.278042 0.864443 18 1 0 2.567284 -0.919512 1.594122 19 8 0 1.092078 0.947119 0.585517 20 8 0 0.701749 1.875334 -0.317751 21 1 0 -0.474989 1.824892 -0.250243 22 8 0 -1.465450 0.504402 0.860238 23 8 0 -1.598583 1.500319 -0.048684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9060931 1.1072458 0.8959086 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 631.8245507066 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 631.8082817706 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001191 0.000054 0.000923 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167588381 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001625 -0.000018743 -0.000002548 2 1 -0.000003168 0.000001781 -0.000001360 3 1 -0.000002045 0.000000935 0.000005292 4 1 -0.000000712 -0.000001266 -0.000003727 5 6 0.000073817 0.000028628 -0.000028339 6 6 -0.000011796 0.000009546 0.000021096 7 1 -0.000003714 -0.000003377 0.000016011 8 1 0.000001493 0.000038572 0.000027654 9 6 -0.000111166 0.000025608 -0.000041199 10 1 -0.000021327 0.000012528 0.000001196 11 6 0.000010905 -0.000015242 -0.000006447 12 1 0.000000370 -0.000000305 -0.000000219 13 1 0.000003094 -0.000001026 -0.000001138 14 1 0.000001582 -0.000004611 0.000002049 15 6 0.000026743 0.000012873 0.000006573 16 1 0.000010121 0.000000542 -0.000006647 17 1 0.000006418 0.000006233 -0.000009829 18 1 -0.000006585 0.000006203 0.000004610 19 8 -0.000135897 0.000102870 -0.000050326 20 8 0.000136688 -0.000183977 -0.000281950 21 1 0.000003673 0.000100232 0.000673767 22 8 0.000125667 0.000166462 -0.000078863 23 8 -0.000102536 -0.000284468 -0.000245657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673767 RMS 0.000111443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218479 RMS 0.000039429 Search for a saddle point. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11034 0.00090 0.00173 0.00220 0.00264 Eigenvalues --- 0.00518 0.00555 0.02191 0.03403 0.03635 Eigenvalues --- 0.03788 0.04300 0.04384 0.04432 0.04456 Eigenvalues --- 0.04465 0.04527 0.04588 0.04923 0.05499 Eigenvalues --- 0.06148 0.06584 0.07296 0.07511 0.08517 Eigenvalues --- 0.09382 0.11573 0.12024 0.12236 0.12355 Eigenvalues --- 0.12991 0.13526 0.14241 0.14615 0.14902 Eigenvalues --- 0.15381 0.17193 0.17881 0.19524 0.20137 Eigenvalues --- 0.21144 0.22278 0.25015 0.25527 0.25932 Eigenvalues --- 0.27164 0.27593 0.30152 0.30866 0.31406 Eigenvalues --- 0.32695 0.33031 0.33082 0.33189 0.33225 Eigenvalues --- 0.33320 0.33428 0.33523 0.33692 0.33910 Eigenvalues --- 0.34009 0.34047 0.43807 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.67668 -0.66852 -0.19287 0.19264 -0.05849 R13 D52 D55 A38 A41 1 0.05344 0.03249 0.03224 -0.03207 0.02889 RFO step: Lambda0=8.563444710D-09 Lambda=-1.79509893D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261999 RMS(Int)= 0.00016848 Iteration 2 RMS(Cart)= 0.00012659 RMS(Int)= 0.00005717 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 0.00000 0.00000 -0.00002 -0.00002 2.05983 R2 2.05629 -0.00001 0.00000 -0.00002 -0.00002 2.05627 R3 2.05817 0.00000 0.00000 -0.00001 -0.00001 2.05816 R4 2.87755 -0.00001 0.00000 -0.00003 -0.00003 2.87753 R5 2.89455 0.00004 0.00000 0.00017 0.00021 2.89476 R6 2.87321 -0.00001 0.00000 -0.00012 -0.00012 2.87309 R7 2.74666 -0.00003 0.00000 -0.00013 -0.00013 2.74653 R8 2.06236 0.00000 0.00000 -0.00002 -0.00002 2.06235 R9 2.05998 0.00000 0.00000 -0.00005 -0.00005 2.05993 R10 2.87815 0.00002 0.00000 0.00017 0.00020 2.87835 R11 2.06070 -0.00001 0.00000 -0.00001 -0.00001 2.06068 R12 2.86746 0.00000 0.00000 -0.00006 -0.00006 2.86739 R13 2.72321 -0.00005 0.00000 -0.00021 -0.00021 2.72299 R14 2.05944 0.00000 0.00000 -0.00002 -0.00002 2.05942 R15 2.05693 0.00000 0.00000 -0.00001 -0.00001 2.05692 R16 2.05721 0.00000 0.00000 -0.00004 -0.00004 2.05717 R17 2.05683 -0.00001 0.00000 -0.00003 -0.00003 2.05681 R18 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 R19 2.05774 0.00000 0.00000 -0.00001 -0.00001 2.05773 R20 2.55626 -0.00017 0.00000 0.00019 0.00019 2.55644 R21 2.22941 0.00006 0.00000 -0.00024 -0.00028 2.22913 R22 2.24268 0.00000 0.00000 0.00049 0.00044 2.24313 R23 2.56036 -0.00022 0.00000 -0.00032 -0.00032 2.56004 A1 1.89803 0.00000 0.00000 -0.00003 -0.00003 1.89800 A2 1.89542 0.00000 0.00000 -0.00001 -0.00001 1.89541 A3 1.91975 0.00000 0.00000 -0.00006 -0.00006 1.91969 A4 1.89853 0.00000 0.00000 0.00006 0.00006 1.89859 A5 1.92775 0.00000 0.00000 -0.00009 -0.00009 1.92766 A6 1.92377 0.00000 0.00000 0.00012 0.00012 1.92389 A7 1.92205 0.00000 0.00000 -0.00030 -0.00032 1.92173 A8 1.94493 -0.00003 0.00000 -0.00012 -0.00012 1.94481 A9 1.90168 0.00003 0.00000 0.00035 0.00036 1.90204 A10 1.97436 0.00004 0.00000 0.00038 0.00041 1.97477 A11 1.92173 -0.00004 0.00000 -0.00040 -0.00042 1.92131 A12 1.79438 0.00000 0.00000 0.00012 0.00011 1.79449 A13 1.88503 -0.00002 0.00000 0.00019 0.00017 1.88520 A14 1.90361 -0.00004 0.00000 -0.00099 -0.00103 1.90258 A15 2.02016 0.00008 0.00000 0.00091 0.00102 2.02118 A16 1.86023 0.00003 0.00000 0.00069 0.00071 1.86094 A17 1.88602 -0.00003 0.00000 0.00003 0.00001 1.88603 A18 1.90227 -0.00003 0.00000 -0.00081 -0.00086 1.90141 A19 1.93008 0.00001 0.00000 0.00048 0.00051 1.93058 A20 1.96092 0.00001 0.00000 -0.00033 -0.00036 1.96056 A21 1.94438 -0.00003 0.00000 -0.00063 -0.00064 1.94375 A22 1.91810 -0.00001 0.00000 -0.00008 -0.00008 1.91802 A23 1.76995 0.00000 0.00000 0.00005 0.00005 1.77000 A24 1.93150 0.00003 0.00000 0.00056 0.00058 1.93208 A25 1.91866 0.00000 0.00000 -0.00014 -0.00014 1.91851 A26 1.92743 0.00000 0.00000 0.00005 0.00005 1.92748 A27 1.92551 0.00000 0.00000 0.00008 0.00008 1.92559 A28 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A29 1.89725 0.00000 0.00000 -0.00005 -0.00005 1.89720 A30 1.89891 0.00000 0.00000 0.00006 0.00006 1.89897 A31 1.94432 0.00000 0.00000 0.00005 0.00005 1.94436 A32 1.91619 -0.00001 0.00000 -0.00019 -0.00019 1.91600 A33 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A34 1.90109 0.00001 0.00000 0.00006 0.00006 1.90115 A35 1.88572 0.00000 0.00000 0.00002 0.00002 1.88574 A36 1.89238 0.00000 0.00000 0.00007 0.00007 1.89245 A37 1.95778 -0.00007 0.00000 -0.00050 -0.00052 1.95726 A38 1.79288 -0.00008 0.00000 -0.00240 -0.00272 1.79016 A39 2.87913 0.00017 0.00000 -0.00222 -0.00257 2.87657 A40 1.94118 -0.00009 0.00000 -0.00088 -0.00090 1.94028 A41 1.79460 -0.00007 0.00000 -0.00241 -0.00273 1.79187 D1 -1.07943 -0.00001 0.00000 0.00123 0.00122 -1.07821 D2 1.12638 0.00001 0.00000 0.00142 0.00143 1.12781 D3 3.09427 0.00001 0.00000 0.00169 0.00170 3.09597 D4 1.01581 -0.00002 0.00000 0.00110 0.00109 1.01690 D5 -3.06156 0.00001 0.00000 0.00129 0.00130 -3.06026 D6 -1.09367 0.00001 0.00000 0.00157 0.00157 -1.09210 D7 3.11427 -0.00002 0.00000 0.00120 0.00119 3.11545 D8 -0.96310 0.00001 0.00000 0.00139 0.00139 -0.96171 D9 1.00479 0.00001 0.00000 0.00166 0.00167 1.00645 D10 1.10896 -0.00001 0.00000 -0.00126 -0.00127 1.10769 D11 -0.90619 -0.00002 0.00000 -0.00167 -0.00165 -0.90785 D12 -3.05814 -0.00001 0.00000 -0.00046 -0.00044 -3.05858 D13 -1.08020 0.00000 0.00000 -0.00116 -0.00117 -1.08137 D14 -3.09535 0.00000 0.00000 -0.00157 -0.00156 -3.09691 D15 1.03588 0.00000 0.00000 -0.00036 -0.00034 1.03554 D16 -3.07681 0.00000 0.00000 -0.00128 -0.00129 -3.07810 D17 1.19123 0.00000 0.00000 -0.00168 -0.00168 1.18955 D18 -0.96073 0.00000 0.00000 -0.00048 -0.00046 -0.96118 D19 3.02051 0.00001 0.00000 0.00283 0.00284 3.02334 D20 -1.15527 0.00001 0.00000 0.00281 0.00281 -1.15246 D21 0.92780 0.00001 0.00000 0.00278 0.00279 0.93059 D22 -1.08588 0.00001 0.00000 0.00264 0.00263 -1.08325 D23 1.02152 0.00001 0.00000 0.00261 0.00261 1.02413 D24 3.10460 0.00001 0.00000 0.00259 0.00258 3.10718 D25 0.98606 -0.00001 0.00000 0.00241 0.00241 0.98847 D26 3.09347 -0.00001 0.00000 0.00239 0.00239 3.09586 D27 -1.10664 -0.00001 0.00000 0.00236 0.00236 -1.10428 D28 1.11989 -0.00002 0.00000 0.00049 0.00054 1.12043 D29 -0.98978 -0.00001 0.00000 0.00089 0.00096 -0.98882 D30 -3.09821 -0.00004 0.00000 0.00057 0.00062 -3.09759 D31 -1.03093 0.00000 0.00000 -0.00091 -0.00093 -1.03186 D32 3.10202 0.00000 0.00000 -0.00092 -0.00094 3.10108 D33 0.92342 -0.00002 0.00000 -0.00093 -0.00094 0.92248 D34 1.08463 0.00001 0.00000 -0.00002 -0.00002 1.08461 D35 -1.06561 0.00001 0.00000 -0.00004 -0.00003 -1.06564 D36 3.03898 -0.00001 0.00000 -0.00004 -0.00003 3.03895 D37 3.09960 0.00001 0.00000 0.00039 0.00038 3.09998 D38 0.94937 0.00001 0.00000 0.00037 0.00036 0.94973 D39 -1.22923 -0.00001 0.00000 0.00037 0.00036 -1.22887 D40 1.05102 0.00001 0.00000 0.00104 0.00105 1.05207 D41 -3.14100 0.00001 0.00000 0.00098 0.00100 -3.14000 D42 -1.04114 0.00001 0.00000 0.00114 0.00115 -1.03999 D43 -1.10592 0.00000 0.00000 0.00071 0.00070 -1.10521 D44 0.98526 0.00000 0.00000 0.00065 0.00065 0.98591 D45 3.08511 0.00000 0.00000 0.00081 0.00081 3.08592 D46 -3.04650 -0.00001 0.00000 0.00039 0.00039 -3.04611 D47 -0.95533 -0.00001 0.00000 0.00034 0.00033 -0.95500 D48 1.14453 -0.00001 0.00000 0.00049 0.00049 1.14501 D49 1.04598 0.00005 0.00000 0.00166 0.00159 1.04757 D50 3.09972 0.00004 0.00000 0.00197 0.00193 3.10164 D51 -1.14899 0.00004 0.00000 0.00214 0.00210 -1.14689 D52 1.57362 -0.00002 0.00000 0.01237 0.01228 1.58589 D53 -0.31529 -0.00009 0.00000 -0.09525 -0.09525 -0.41053 D54 0.28847 0.00010 0.00000 0.09458 0.09458 0.38305 D55 -1.55045 -0.00002 0.00000 -0.01266 -0.01258 -1.56303 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.020161 0.001800 NO RMS Displacement 0.002663 0.001200 NO Predicted change in Energy=-9.145891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359548 -0.321496 -1.045980 2 1 0 2.515756 -1.311507 -1.474481 3 1 0 2.106497 0.370276 -1.846885 4 1 0 3.288035 0.005858 -0.580188 5 6 0 1.241558 -0.371690 -0.013383 6 6 0 -0.071200 -0.796460 -0.678790 7 1 0 0.056704 -1.810823 -1.060555 8 1 0 -0.253610 -0.158450 -1.543615 9 6 0 -1.303645 -0.780586 0.216106 10 1 0 -1.166493 -1.444499 1.070230 11 6 0 -2.566431 -1.159609 -0.534956 12 1 0 -2.468582 -2.165822 -0.941921 13 1 0 -3.426502 -1.136837 0.131778 14 1 0 -2.740549 -0.466397 -1.356059 15 6 0 1.619868 -1.244072 1.172943 16 1 0 0.873416 -1.185753 1.962914 17 1 0 1.715083 -2.281149 0.852488 18 1 0 2.574484 -0.922531 1.586504 19 8 0 1.093789 0.943367 0.587587 20 8 0 0.698136 1.873388 -0.311647 21 1 0 -0.477594 1.827674 -0.227787 22 8 0 -1.462347 0.494346 0.868553 23 8 0 -1.600266 1.493145 -0.036231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090017 0.000000 3 H 1.088132 1.770472 0.000000 4 H 1.089132 1.769640 1.770128 0.000000 5 C 1.522721 2.154448 2.158787 2.156821 0.000000 6 C 2.503788 2.755129 2.732779 3.455126 1.531839 7 H 2.742517 2.543145 3.094698 3.737991 2.138119 8 H 2.665112 3.000618 2.437545 3.674021 2.150025 9 C 3.901616 4.210437 4.148431 4.726108 2.588034 10 H 4.262916 4.477968 4.745043 4.966914 2.850236 11 C 5.022833 5.170532 5.089003 5.969516 3.923472 12 H 5.169450 5.084988 5.308682 6.163253 4.224481 13 H 5.960727 6.158003 6.066347 6.848186 4.732579 14 H 5.111569 5.325127 4.943155 6.096624 4.203442 15 C 2.514337 2.795714 3.458653 2.723706 1.520374 16 H 3.465397 3.811664 4.296078 3.703740 2.168866 17 H 2.803526 2.645008 3.803928 3.123642 2.149417 18 H 2.708766 3.086159 3.698448 2.462847 2.154009 19 O 2.422925 3.370248 2.698270 2.656565 1.453401 20 O 2.849044 3.847010 2.569004 3.204272 2.329086 21 H 3.652088 4.513186 3.379795 4.197995 2.799760 22 O 4.351772 4.957440 4.486161 4.990350 2.973034 23 O 4.471313 5.184233 4.275440 5.138423 3.399131 6 7 8 9 10 6 C 0.000000 7 H 1.091346 0.000000 8 H 1.090070 1.749279 0.000000 9 C 1.523159 2.131150 2.141552 0.000000 10 H 2.163029 2.484079 3.052780 1.090467 0.000000 11 C 2.525617 2.753392 2.714563 1.517360 2.148862 12 H 2.773416 2.552875 3.049210 2.148717 2.502897 13 H 3.468563 3.742811 3.719063 2.154193 2.466371 14 H 2.773636 3.117599 2.512942 2.152931 3.053066 15 C 2.547347 2.784457 3.473928 3.110833 2.795448 16 H 2.832393 3.193603 3.823779 2.820477 2.241665 17 H 2.782071 2.575104 3.758046 3.430654 3.008467 18 H 3.485268 3.759681 4.287141 4.115583 3.812335 19 O 2.447020 3.373052 2.751637 2.976190 3.323210 20 O 2.802634 3.813883 2.559674 3.365892 4.049049 21 H 2.693444 3.770628 2.392961 2.771719 3.586997 22 O 2.448620 3.367904 2.775922 1.440946 1.971629 23 O 2.827227 3.835491 2.610259 2.306840 3.168937 11 12 13 14 15 11 C 0.000000 12 H 1.089798 0.000000 13 H 1.088474 1.768968 0.000000 14 H 1.088609 1.770175 1.770220 0.000000 15 C 4.522073 4.694432 5.153772 5.100378 0.000000 16 H 4.251186 4.535147 4.673836 4.959213 1.088415 17 H 4.638341 4.553708 5.316461 5.293737 1.089627 18 H 5.566489 5.776783 6.178510 6.092315 1.088905 19 O 4.368046 4.969602 4.996803 4.524085 2.324713 20 O 4.461651 5.171128 5.125496 4.288350 3.573814 21 H 3.658067 4.519075 4.196864 3.414195 3.974545 22 O 2.434010 3.371472 2.657348 2.739658 3.551731 23 O 2.866933 3.868111 3.206270 2.623356 4.395875 16 17 18 19 20 16 H 0.000000 17 H 1.772383 0.000000 18 H 1.761989 1.767256 0.000000 19 O 2.544257 3.294493 2.582996 0.000000 20 O 3.816110 4.432783 3.865335 1.352812 0.000000 21 H 3.962971 4.780926 4.491153 1.978908 1.179603 22 O 3.078335 4.218968 4.338087 2.610439 2.821757 23 O 4.158386 5.101632 5.088938 2.819457 2.345866 21 22 23 21 H 0.000000 22 O 1.987326 0.000000 23 O 1.187011 1.354716 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360432 -0.325825 -1.040151 2 1 0 2.516367 -1.317950 -1.463835 3 1 0 2.110390 0.362715 -1.844777 4 1 0 3.288174 0.002328 -0.573440 5 6 0 1.239732 -0.369881 -0.010215 6 6 0 -0.071903 -0.795812 -0.677091 7 1 0 0.055574 -1.812041 -1.054004 8 1 0 -0.251215 -0.161414 -1.545216 9 6 0 -1.306613 -0.774258 0.214558 10 1 0 -1.172569 -1.434543 1.071980 11 6 0 -2.567994 -1.154892 -0.538048 12 1 0 -2.470496 -2.163043 -0.940274 13 1 0 -3.429738 -1.127968 0.126367 14 1 0 -2.739050 -0.465110 -1.362675 15 6 0 1.613795 -1.237483 1.180953 16 1 0 0.865403 -1.174619 1.968738 17 1 0 1.708395 -2.276108 0.865367 18 1 0 2.567793 -0.915411 1.595527 19 8 0 1.092244 0.948044 0.584509 20 8 0 0.700182 1.874588 -0.319871 21 1 0 -0.475821 1.830862 -0.238828 22 8 0 -1.465222 0.503788 0.860909 23 8 0 -1.599441 1.498731 -0.048667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9066428 1.1069444 0.8960079 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 631.8358129181 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 631.8195482327 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000082 -0.000174 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167595931 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000710 0.000014244 -0.000001662 2 1 0.000002707 0.000000772 -0.000001930 3 1 -0.000001278 0.000003755 -0.000004719 4 1 0.000001257 0.000005027 0.000000278 5 6 -0.000032001 -0.000022325 -0.000002651 6 6 0.000004899 0.000010033 -0.000012646 7 1 0.000002642 -0.000000465 -0.000010173 8 1 -0.000002042 -0.000022280 -0.000014744 9 6 0.000051401 -0.000031831 0.000015155 10 1 0.000012446 -0.000003619 0.000004766 11 6 -0.000007996 0.000001133 0.000006295 12 1 0.000001281 -0.000005515 0.000001886 13 1 -0.000002732 -0.000004614 0.000003939 14 1 -0.000002119 0.000001124 0.000001815 15 6 -0.000011466 0.000000424 -0.000000182 16 1 -0.000002347 -0.000003323 0.000004980 17 1 0.000004269 -0.000002220 0.000003992 18 1 0.000005489 0.000001876 -0.000001065 19 8 0.000023125 0.000013414 -0.000002929 20 8 -0.000046953 -0.000043055 0.000095307 21 1 -0.000003489 0.000079926 -0.000166373 22 8 -0.000062473 -0.000035191 0.000025489 23 8 0.000064672 0.000042710 0.000055171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166373 RMS 0.000031903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108591 RMS 0.000017887 Search for a saddle point. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11035 0.00102 0.00174 0.00220 0.00264 Eigenvalues --- 0.00517 0.00556 0.02193 0.03401 0.03634 Eigenvalues --- 0.03789 0.04300 0.04384 0.04433 0.04456 Eigenvalues --- 0.04465 0.04527 0.04589 0.04924 0.05525 Eigenvalues --- 0.06150 0.06585 0.07296 0.07531 0.08525 Eigenvalues --- 0.09389 0.11573 0.12024 0.12236 0.12355 Eigenvalues --- 0.12992 0.13527 0.14241 0.14615 0.14902 Eigenvalues --- 0.15381 0.17194 0.17882 0.19522 0.20138 Eigenvalues --- 0.21144 0.22278 0.25015 0.25527 0.25932 Eigenvalues --- 0.27164 0.27593 0.30154 0.30870 0.31404 Eigenvalues --- 0.32695 0.33031 0.33082 0.33189 0.33225 Eigenvalues --- 0.33320 0.33429 0.33522 0.33691 0.33909 Eigenvalues --- 0.34005 0.34046 0.43750 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.67667 -0.66852 -0.19265 0.19256 -0.05801 R13 D52 D55 A38 A41 1 0.05302 0.03392 0.03345 -0.03237 0.02915 RFO step: Lambda0=9.032890477D-10 Lambda=-7.44852652D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078611 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05983 0.00000 0.00000 0.00001 0.00001 2.05984 R2 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R3 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 R4 2.87753 0.00001 0.00000 0.00000 0.00000 2.87753 R5 2.89476 -0.00002 0.00000 -0.00004 -0.00004 2.89471 R6 2.87309 0.00001 0.00000 0.00004 0.00004 2.87313 R7 2.74653 0.00002 0.00000 0.00009 0.00009 2.74662 R8 2.06235 0.00000 0.00000 0.00002 0.00002 2.06236 R9 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R10 2.87835 0.00000 0.00000 -0.00007 -0.00007 2.87829 R11 2.06068 0.00001 0.00000 0.00000 0.00000 2.06069 R12 2.86739 0.00001 0.00000 0.00002 0.00002 2.86742 R13 2.72299 0.00004 0.00000 0.00015 0.00015 2.72314 R14 2.05942 0.00000 0.00000 0.00001 0.00001 2.05943 R15 2.05692 0.00000 0.00000 0.00001 0.00001 2.05693 R16 2.05717 0.00000 0.00000 0.00002 0.00002 2.05719 R17 2.05681 0.00001 0.00000 0.00001 0.00001 2.05682 R18 2.05910 0.00000 0.00000 0.00001 0.00001 2.05910 R19 2.05773 0.00000 0.00000 0.00001 0.00001 2.05774 R20 2.55644 0.00000 0.00000 -0.00020 -0.00020 2.55625 R21 2.22913 -0.00004 0.00000 0.00013 0.00012 2.22925 R22 2.24313 -0.00001 0.00000 -0.00012 -0.00012 2.24301 R23 2.56004 0.00007 0.00000 0.00009 0.00009 2.56013 A1 1.89800 0.00000 0.00000 0.00001 0.00001 1.89801 A2 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A3 1.91969 0.00000 0.00000 0.00001 0.00001 1.91970 A4 1.89859 0.00000 0.00000 -0.00001 -0.00001 1.89858 A5 1.92766 0.00000 0.00000 0.00002 0.00002 1.92768 A6 1.92389 0.00000 0.00000 -0.00003 -0.00003 1.92386 A7 1.92173 0.00000 0.00000 0.00016 0.00016 1.92189 A8 1.94481 0.00001 0.00000 0.00002 0.00002 1.94483 A9 1.90204 -0.00002 0.00000 -0.00009 -0.00009 1.90196 A10 1.97477 -0.00002 0.00000 -0.00007 -0.00007 1.97469 A11 1.92131 0.00002 0.00000 0.00000 0.00000 1.92131 A12 1.79449 0.00000 0.00000 -0.00004 -0.00004 1.79445 A13 1.88520 0.00001 0.00000 -0.00002 -0.00002 1.88518 A14 1.90258 0.00003 0.00000 0.00033 0.00033 1.90292 A15 2.02118 -0.00005 0.00000 -0.00040 -0.00040 2.02078 A16 1.86094 -0.00002 0.00000 -0.00019 -0.00019 1.86075 A17 1.88603 0.00002 0.00000 0.00005 0.00005 1.88608 A18 1.90141 0.00002 0.00000 0.00023 0.00023 1.90164 A19 1.93058 0.00000 0.00000 -0.00011 -0.00011 1.93047 A20 1.96056 0.00000 0.00000 0.00018 0.00018 1.96074 A21 1.94375 0.00001 0.00000 0.00015 0.00014 1.94389 A22 1.91802 0.00000 0.00000 0.00004 0.00004 1.91806 A23 1.77000 0.00000 0.00000 -0.00005 -0.00005 1.76995 A24 1.93208 -0.00001 0.00000 -0.00023 -0.00023 1.93185 A25 1.91851 0.00000 0.00000 0.00006 0.00006 1.91858 A26 1.92748 0.00000 0.00000 -0.00001 -0.00001 1.92747 A27 1.92559 0.00000 0.00000 -0.00005 -0.00005 1.92554 A28 1.89547 0.00000 0.00000 -0.00001 -0.00001 1.89547 A29 1.89720 0.00000 0.00000 0.00002 0.00002 1.89723 A30 1.89897 0.00000 0.00000 -0.00002 -0.00002 1.89895 A31 1.94436 0.00000 0.00000 0.00007 0.00007 1.94443 A32 1.91600 0.00001 0.00000 0.00006 0.00006 1.91606 A33 1.92309 0.00000 0.00000 -0.00004 -0.00004 1.92305 A34 1.90115 -0.00001 0.00000 -0.00003 -0.00003 1.90112 A35 1.88574 0.00000 0.00000 -0.00002 -0.00002 1.88572 A36 1.89245 0.00000 0.00000 -0.00004 -0.00004 1.89241 A37 1.95726 0.00003 0.00000 0.00000 0.00000 1.95726 A38 1.79016 0.00005 0.00000 0.00083 0.00082 1.79099 A39 2.87657 -0.00011 0.00000 -0.00076 -0.00077 2.87580 A40 1.94028 0.00004 0.00000 0.00023 0.00023 1.94051 A41 1.79187 0.00003 0.00000 0.00081 0.00081 1.79267 D1 -1.07821 0.00001 0.00000 -0.00030 -0.00030 -1.07851 D2 1.12781 0.00000 0.00000 -0.00026 -0.00026 1.12755 D3 3.09597 -0.00001 0.00000 -0.00035 -0.00035 3.09563 D4 1.01690 0.00001 0.00000 -0.00027 -0.00027 1.01663 D5 -3.06026 0.00000 0.00000 -0.00023 -0.00023 -3.06049 D6 -1.09210 -0.00001 0.00000 -0.00031 -0.00031 -1.09241 D7 3.11545 0.00001 0.00000 -0.00029 -0.00029 3.11517 D8 -0.96171 0.00000 0.00000 -0.00025 -0.00025 -0.96196 D9 1.00645 -0.00001 0.00000 -0.00033 -0.00033 1.00612 D10 1.10769 0.00001 0.00000 0.00081 0.00081 1.10850 D11 -0.90785 0.00001 0.00000 0.00086 0.00086 -0.90698 D12 -3.05858 0.00001 0.00000 0.00058 0.00058 -3.05800 D13 -1.08137 0.00000 0.00000 0.00071 0.00071 -1.08066 D14 -3.09691 0.00000 0.00000 0.00077 0.00077 -3.09614 D15 1.03554 0.00000 0.00000 0.00049 0.00049 1.03603 D16 -3.07810 0.00000 0.00000 0.00080 0.00080 -3.07729 D17 1.18955 0.00000 0.00000 0.00086 0.00086 1.19041 D18 -0.96118 0.00000 0.00000 0.00058 0.00058 -0.96061 D19 3.02334 -0.00001 0.00000 -0.00035 -0.00035 3.02300 D20 -1.15246 0.00000 0.00000 -0.00031 -0.00031 -1.15277 D21 0.93059 -0.00001 0.00000 -0.00034 -0.00034 0.93025 D22 -1.08325 0.00000 0.00000 -0.00018 -0.00018 -1.08343 D23 1.02413 0.00000 0.00000 -0.00014 -0.00014 1.02400 D24 3.10718 0.00000 0.00000 -0.00017 -0.00017 3.10701 D25 0.98847 0.00001 0.00000 -0.00024 -0.00024 0.98824 D26 3.09586 0.00001 0.00000 -0.00019 -0.00020 3.09566 D27 -1.10428 0.00001 0.00000 -0.00023 -0.00023 -1.10451 D28 1.12043 0.00000 0.00000 -0.00087 -0.00087 1.11956 D29 -0.98882 0.00000 0.00000 -0.00101 -0.00101 -0.98983 D30 -3.09759 0.00001 0.00000 -0.00090 -0.00090 -3.09849 D31 -1.03186 0.00000 0.00000 0.00070 0.00070 -1.03116 D32 3.10108 0.00000 0.00000 0.00061 0.00061 3.10169 D33 0.92248 0.00001 0.00000 0.00066 0.00066 0.92314 D34 1.08461 0.00000 0.00000 0.00044 0.00044 1.08505 D35 -1.06564 0.00000 0.00000 0.00035 0.00035 -1.06529 D36 3.03895 0.00000 0.00000 0.00040 0.00040 3.03935 D37 3.09998 0.00000 0.00000 0.00037 0.00037 3.10034 D38 0.94973 -0.00001 0.00000 0.00028 0.00028 0.95000 D39 -1.22887 0.00000 0.00000 0.00033 0.00033 -1.22854 D40 1.05207 0.00000 0.00000 -0.00046 -0.00046 1.05160 D41 -3.14000 0.00000 0.00000 -0.00044 -0.00044 -3.14044 D42 -1.03999 0.00000 0.00000 -0.00050 -0.00050 -1.04049 D43 -1.10521 0.00000 0.00000 -0.00047 -0.00047 -1.10568 D44 0.98591 0.00000 0.00000 -0.00044 -0.00044 0.98546 D45 3.08592 0.00000 0.00000 -0.00051 -0.00051 3.08541 D46 -3.04611 0.00000 0.00000 -0.00031 -0.00031 -3.04643 D47 -0.95500 0.00000 0.00000 -0.00029 -0.00029 -0.95529 D48 1.14501 0.00000 0.00000 -0.00035 -0.00035 1.14466 D49 1.04757 -0.00003 0.00000 -0.00094 -0.00094 1.04663 D50 3.10164 -0.00002 0.00000 -0.00104 -0.00104 3.10060 D51 -1.14689 -0.00003 0.00000 -0.00111 -0.00111 -1.14801 D52 1.58589 0.00004 0.00000 -0.00128 -0.00129 1.58461 D53 -0.41053 0.00001 0.00000 0.01286 0.01286 -0.39768 D54 0.38305 -0.00002 0.00000 -0.01210 -0.01210 0.37095 D55 -1.56303 -0.00001 0.00000 0.00121 0.00122 -1.56181 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003850 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-3.720171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359580 -0.320904 -1.045688 2 1 0 2.516276 -1.310731 -1.474448 3 1 0 2.106476 0.371024 -1.846442 4 1 0 3.287827 0.006664 -0.579558 5 6 0 1.241373 -0.371830 -0.013358 6 6 0 -0.071258 -0.796478 -0.679043 7 1 0 0.056574 -1.810958 -1.060550 8 1 0 -0.253573 -0.158836 -1.544160 9 6 0 -1.303532 -0.780269 0.216025 10 1 0 -1.165987 -1.443620 1.070525 11 6 0 -2.566536 -1.159903 -0.534388 12 1 0 -2.468588 -2.166177 -0.941195 13 1 0 -3.426313 -1.137247 0.132736 14 1 0 -2.741239 -0.466884 -1.355542 15 6 0 1.619583 -1.244713 1.172660 16 1 0 0.873143 -1.186694 1.962674 17 1 0 1.714790 -2.281686 0.851857 18 1 0 2.574212 -0.923366 1.586357 19 8 0 1.093362 0.942962 0.588243 20 8 0 0.698869 1.873534 -0.310774 21 1 0 -0.477127 1.827743 -0.229824 22 8 0 -1.462544 0.495044 0.867825 23 8 0 -1.599713 1.493697 -0.037308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090022 0.000000 3 H 1.088133 1.770485 0.000000 4 H 1.089137 1.769647 1.770125 0.000000 5 C 1.522723 2.154460 2.158804 2.156807 0.000000 6 C 2.503912 2.755442 2.732839 3.455197 1.531816 7 H 2.743050 2.543949 3.095282 3.738462 2.138094 8 H 2.665203 3.000630 2.437613 3.674147 2.150252 9 C 3.901452 4.210703 4.148180 4.725758 2.587659 10 H 4.262449 4.478126 4.744539 4.966141 2.849371 11 C 5.023143 5.171212 5.089427 5.969630 3.923353 12 H 5.169831 5.085766 5.309244 6.163467 4.224259 13 H 5.960844 6.158530 6.066612 6.848034 4.732282 14 H 5.112306 5.326132 4.944028 6.097215 4.203771 15 C 2.514376 2.795639 3.458706 2.723831 1.520397 16 H 3.465447 3.811703 4.296156 3.703747 2.168939 17 H 2.803765 2.645152 3.804091 3.124091 2.149481 18 H 2.708632 3.085764 3.698423 2.462802 2.154006 19 O 2.422890 3.370239 2.698370 2.656330 1.453448 20 O 2.848441 3.846641 2.568495 3.203147 2.329040 21 H 3.650921 4.512158 3.377941 4.196846 2.799682 22 O 4.351544 4.957628 4.485591 4.989935 2.973066 23 O 4.470526 5.183778 4.274248 5.137445 3.398901 6 7 8 9 10 6 C 0.000000 7 H 1.091356 0.000000 8 H 1.090070 1.749164 0.000000 9 C 1.523124 2.131161 2.141692 0.000000 10 H 2.162918 2.484164 3.052826 1.090470 0.000000 11 C 2.525750 2.753438 2.715064 1.517373 2.148902 12 H 2.773444 2.552815 3.049472 2.148780 2.503173 13 H 3.468645 3.742768 3.719617 2.154198 2.466249 14 H 2.774001 3.117902 2.513753 2.152913 3.053070 15 C 2.547285 2.784036 3.474040 3.110540 2.794530 16 H 2.832460 3.193176 3.824116 2.820262 2.240534 17 H 2.781990 2.574600 3.757904 3.430569 3.008163 18 H 3.485205 3.759314 4.287308 4.115238 3.811278 19 O 2.447040 3.373058 2.752333 2.975428 3.321601 20 O 2.803156 3.814471 2.561038 3.365977 4.048357 21 H 2.693150 3.770289 2.392478 2.771904 3.587095 22 O 2.448776 3.368084 2.776120 1.441025 1.971662 23 O 2.827171 3.835498 2.610280 2.307124 3.169107 11 12 13 14 15 11 C 0.000000 12 H 1.089805 0.000000 13 H 1.088478 1.768972 0.000000 14 H 1.088619 1.770204 1.770221 0.000000 15 C 4.521592 4.693678 5.153062 5.100352 0.000000 16 H 4.250580 4.534204 4.672948 4.959077 1.088421 17 H 4.637868 4.552914 5.315808 5.293610 1.089630 18 H 5.566040 5.776065 6.177788 6.092386 1.088911 19 O 4.367745 4.969247 4.996220 4.524393 2.324731 20 O 4.462580 5.171990 5.126269 4.289923 3.573759 21 H 3.658472 4.519221 4.197655 3.414492 3.975316 22 O 2.433896 3.371465 2.657277 2.739293 3.552349 23 O 2.867652 3.868673 3.207374 2.623871 4.396223 16 17 18 19 20 16 H 0.000000 17 H 1.772369 0.000000 18 H 1.761985 1.767239 0.000000 19 O 2.544207 3.294545 2.583085 0.000000 20 O 3.816272 4.432794 3.865057 1.352709 0.000000 21 H 3.964480 4.781416 4.491969 1.979522 1.179668 22 O 3.079346 4.219708 4.338614 2.609876 2.821531 23 O 4.159259 5.101966 5.089217 2.819091 2.345749 21 22 23 21 H 0.000000 22 O 1.987955 0.000000 23 O 1.186949 1.354765 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360322 -0.325244 -1.040135 2 1 0 2.516639 -1.317105 -1.464308 3 1 0 2.110204 0.363647 -1.844438 4 1 0 3.287888 0.002958 -0.573098 5 6 0 1.239492 -0.370180 -0.010373 6 6 0 -0.072104 -0.795752 -0.677504 7 1 0 0.055196 -1.812024 -1.054392 8 1 0 -0.251353 -0.161522 -1.545764 9 6 0 -1.306562 -0.773971 0.214430 10 1 0 -1.172094 -1.433890 1.072071 11 6 0 -2.568257 -1.154961 -0.537496 12 1 0 -2.470766 -2.163091 -0.939792 13 1 0 -3.429647 -1.128236 0.127393 14 1 0 -2.739923 -0.465178 -1.362009 15 6 0 1.613501 -1.238570 1.180266 16 1 0 0.865195 -1.176125 1.968174 17 1 0 1.707994 -2.277031 0.864096 18 1 0 2.567570 -0.916849 1.594963 19 8 0 1.091906 0.947364 0.585284 20 8 0 0.700989 1.874684 -0.318643 21 1 0 -0.475269 1.830933 -0.240414 22 8 0 -1.465332 0.504323 0.860426 23 8 0 -1.598811 1.499325 -0.049267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9065046 1.1071094 0.8959677 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 631.8383162549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 631.8220516392 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000011 0.000077 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167596264 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001550 0.000001050 -0.000001307 2 1 -0.000000181 0.000001650 -0.000000741 3 1 -0.000001292 0.000001291 -0.000000664 4 1 -0.000000587 0.000002261 -0.000001381 5 6 0.000001443 0.000000722 -0.000000495 6 6 -0.000000744 -0.000001323 0.000003152 7 1 0.000000629 -0.000000053 0.000001001 8 1 -0.000000348 0.000001887 0.000001311 9 6 -0.000001814 0.000002268 -0.000001198 10 1 0.000000187 -0.000000259 0.000000523 11 6 0.000001884 -0.000002023 0.000000458 12 1 0.000001066 -0.000001889 0.000001212 13 1 0.000000913 -0.000002532 0.000001444 14 1 -0.000000455 -0.000002533 0.000001069 15 6 0.000002159 0.000001879 -0.000000238 16 1 0.000002163 0.000000731 -0.000000406 17 1 0.000001887 0.000001565 -0.000000599 18 1 0.000000833 0.000002074 -0.000000837 19 8 -0.000001033 -0.000004184 0.000000224 20 8 0.000000533 0.000011888 -0.000011168 21 1 0.000003428 -0.000015090 0.000013868 22 8 0.000002095 0.000003898 -0.000006709 23 8 -0.000011217 -0.000003279 0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015090 RMS 0.000003861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015732 RMS 0.000002393 Search for a saddle point. Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11035 0.00087 0.00174 0.00220 0.00264 Eigenvalues --- 0.00521 0.00557 0.02194 0.03402 0.03633 Eigenvalues --- 0.03790 0.04300 0.04384 0.04433 0.04456 Eigenvalues --- 0.04465 0.04527 0.04589 0.04925 0.05532 Eigenvalues --- 0.06154 0.06586 0.07296 0.07538 0.08527 Eigenvalues --- 0.09392 0.11573 0.12024 0.12236 0.12355 Eigenvalues --- 0.12992 0.13527 0.14241 0.14615 0.14902 Eigenvalues --- 0.15381 0.17194 0.17882 0.19522 0.20138 Eigenvalues --- 0.21143 0.22279 0.25015 0.25526 0.25934 Eigenvalues --- 0.27165 0.27593 0.30154 0.30868 0.31402 Eigenvalues --- 0.32695 0.33031 0.33082 0.33189 0.33225 Eigenvalues --- 0.33320 0.33430 0.33522 0.33691 0.33909 Eigenvalues --- 0.34005 0.34045 0.43731 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.67669 -0.66849 -0.19268 0.19263 -0.05802 R13 D52 D55 A38 A41 1 0.05306 0.03366 0.03343 -0.03219 0.02910 RFO step: Lambda0=1.052560261D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008961 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R2 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R3 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R4 2.87753 0.00000 0.00000 0.00000 0.00000 2.87753 R5 2.89471 0.00000 0.00000 -0.00001 -0.00001 2.89471 R6 2.87313 0.00000 0.00000 0.00000 0.00000 2.87313 R7 2.74662 0.00000 0.00000 -0.00001 -0.00001 2.74661 R8 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R9 2.05993 0.00000 0.00000 0.00000 0.00000 2.05994 R10 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R11 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R12 2.86742 0.00000 0.00000 0.00000 0.00000 2.86742 R13 2.72314 0.00000 0.00000 -0.00002 -0.00002 2.72312 R14 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R15 2.05693 0.00000 0.00000 0.00000 0.00000 2.05692 R16 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R17 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R18 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R19 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R20 2.55625 0.00000 0.00000 0.00002 0.00002 2.55627 R21 2.22925 0.00000 0.00000 0.00001 0.00001 2.22926 R22 2.24301 0.00000 0.00000 -0.00003 -0.00003 2.24298 R23 2.56013 -0.00001 0.00000 -0.00001 -0.00001 2.56012 A1 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A2 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A3 1.91970 0.00000 0.00000 0.00000 0.00000 1.91970 A4 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A5 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A6 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A7 1.92189 0.00000 0.00000 -0.00002 -0.00002 1.92187 A8 1.94483 0.00000 0.00000 0.00000 0.00000 1.94483 A9 1.90196 0.00000 0.00000 0.00000 0.00000 1.90195 A10 1.97469 0.00000 0.00000 0.00002 0.00002 1.97472 A11 1.92131 0.00000 0.00000 0.00001 0.00001 1.92132 A12 1.79445 0.00000 0.00000 0.00000 0.00000 1.79445 A13 1.88518 0.00000 0.00000 -0.00001 -0.00001 1.88518 A14 1.90292 0.00000 0.00000 -0.00004 -0.00004 1.90288 A15 2.02078 0.00001 0.00000 0.00006 0.00006 2.02084 A16 1.86075 0.00000 0.00000 0.00001 0.00001 1.86076 A17 1.88608 0.00000 0.00000 -0.00001 -0.00001 1.88606 A18 1.90164 0.00000 0.00000 -0.00002 -0.00002 1.90162 A19 1.93047 0.00000 0.00000 0.00001 0.00001 1.93048 A20 1.96074 0.00000 0.00000 -0.00003 -0.00003 1.96070 A21 1.94389 0.00000 0.00000 0.00002 0.00002 1.94391 A22 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A23 1.76995 0.00000 0.00000 -0.00001 -0.00001 1.76995 A24 1.93185 0.00000 0.00000 0.00002 0.00002 1.93187 A25 1.91858 0.00000 0.00000 0.00000 0.00000 1.91857 A26 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A27 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A28 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A29 1.89723 0.00000 0.00000 0.00000 0.00000 1.89722 A30 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A31 1.94443 0.00000 0.00000 0.00000 0.00000 1.94443 A32 1.91606 0.00000 0.00000 0.00000 0.00000 1.91605 A33 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A34 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A35 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A36 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A37 1.95726 0.00000 0.00000 0.00002 0.00002 1.95728 A38 1.79099 -0.00001 0.00000 -0.00009 -0.00009 1.79090 A39 2.87580 0.00002 0.00000 0.00027 0.00027 2.87607 A40 1.94051 0.00000 0.00000 0.00001 0.00001 1.94052 A41 1.79267 0.00000 0.00000 -0.00008 -0.00008 1.79259 D1 -1.07851 0.00000 0.00000 0.00002 0.00002 -1.07849 D2 1.12755 0.00000 0.00000 0.00004 0.00004 1.12758 D3 3.09563 0.00000 0.00000 0.00003 0.00003 3.09566 D4 1.01663 0.00000 0.00000 0.00002 0.00002 1.01666 D5 -3.06049 0.00000 0.00000 0.00004 0.00004 -3.06045 D6 -1.09241 0.00000 0.00000 0.00003 0.00003 -1.09238 D7 3.11517 0.00000 0.00000 0.00002 0.00002 3.11519 D8 -0.96196 0.00000 0.00000 0.00004 0.00004 -0.96192 D9 1.00612 0.00000 0.00000 0.00003 0.00003 1.00615 D10 1.10850 0.00000 0.00000 -0.00007 -0.00007 1.10843 D11 -0.90698 0.00000 0.00000 -0.00006 -0.00006 -0.90704 D12 -3.05800 0.00000 0.00000 -0.00005 -0.00005 -3.05805 D13 -1.08066 0.00000 0.00000 -0.00007 -0.00007 -1.08073 D14 -3.09614 0.00000 0.00000 -0.00006 -0.00006 -3.09620 D15 1.03603 0.00000 0.00000 -0.00005 -0.00005 1.03598 D16 -3.07729 0.00000 0.00000 -0.00008 -0.00008 -3.07738 D17 1.19041 0.00000 0.00000 -0.00007 -0.00007 1.19034 D18 -0.96061 0.00000 0.00000 -0.00006 -0.00006 -0.96067 D19 3.02300 0.00000 0.00000 0.00008 0.00008 3.02308 D20 -1.15277 0.00000 0.00000 0.00008 0.00008 -1.15268 D21 0.93025 0.00000 0.00000 0.00008 0.00008 0.93033 D22 -1.08343 0.00000 0.00000 0.00007 0.00007 -1.08336 D23 1.02400 0.00000 0.00000 0.00007 0.00007 1.02407 D24 3.10701 0.00000 0.00000 0.00007 0.00007 3.10708 D25 0.98824 0.00000 0.00000 0.00009 0.00009 0.98832 D26 3.09566 0.00000 0.00000 0.00009 0.00009 3.09575 D27 -1.10451 0.00000 0.00000 0.00009 0.00009 -1.10442 D28 1.11956 0.00000 0.00000 0.00010 0.00010 1.11966 D29 -0.98983 0.00000 0.00000 0.00013 0.00013 -0.98971 D30 -3.09849 0.00000 0.00000 0.00010 0.00010 -3.09839 D31 -1.03116 0.00000 0.00000 -0.00006 -0.00006 -1.03121 D32 3.10169 0.00000 0.00000 -0.00004 -0.00004 3.10165 D33 0.92314 0.00000 0.00000 -0.00005 -0.00005 0.92309 D34 1.08505 0.00000 0.00000 -0.00003 -0.00003 1.08502 D35 -1.06529 0.00000 0.00000 -0.00001 -0.00001 -1.06530 D36 3.03935 0.00000 0.00000 -0.00002 -0.00002 3.03933 D37 3.10034 0.00000 0.00000 -0.00004 -0.00004 3.10031 D38 0.95000 0.00000 0.00000 -0.00002 -0.00002 0.94999 D39 -1.22854 0.00000 0.00000 -0.00003 -0.00003 -1.22857 D40 1.05160 0.00000 0.00000 0.00001 0.00001 1.05162 D41 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14043 D42 -1.04049 0.00000 0.00000 0.00002 0.00002 -1.04048 D43 -1.10568 0.00000 0.00000 0.00002 0.00002 -1.10565 D44 0.98546 0.00000 0.00000 0.00002 0.00002 0.98548 D45 3.08541 0.00000 0.00000 0.00003 0.00003 3.08544 D46 -3.04643 0.00000 0.00000 0.00002 0.00002 -3.04640 D47 -0.95529 0.00000 0.00000 0.00002 0.00002 -0.95527 D48 1.14466 0.00000 0.00000 0.00003 0.00003 1.14469 D49 1.04663 0.00000 0.00000 0.00005 0.00005 1.04668 D50 3.10060 0.00000 0.00000 0.00006 0.00006 3.10067 D51 -1.14801 0.00000 0.00000 0.00007 0.00007 -1.14794 D52 1.58461 -0.00001 0.00000 -0.00008 -0.00008 1.58453 D53 -0.39768 0.00000 0.00000 -0.00009 -0.00009 -0.39777 D54 0.37095 0.00000 0.00000 0.00000 0.00000 0.37095 D55 -1.56181 0.00001 0.00000 0.00013 0.00013 -1.56168 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-4.064838D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5318 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5204 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4534 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5231 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5174 -DE/DX = 0.0 ! ! R13 R(9,22) 1.441 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0884 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3527 -DE/DX = 0.0 ! ! R21 R(20,21) 1.1797 -DE/DX = 0.0 ! ! R22 R(21,23) 1.1869 -DE/DX = 0.0 ! ! R23 R(22,23) 1.3548 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7481 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5989 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9907 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7805 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4479 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2292 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1161 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.4307 -DE/DX = 0.0 ! ! A9 A(1,5,19) 108.974 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1416 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0832 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.8146 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0131 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0292 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7822 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6131 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.0642 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9561 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6077 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.3419 -DE/DX = 0.0 ! ! A21 A(6,9,22) 111.3767 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8966 -DE/DX = 0.0 ! ! A23 A(10,9,22) 101.4108 -DE/DX = 0.0 ! ! A24 A(11,9,22) 110.6871 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.9263 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.436 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3251 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6022 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.703 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.802 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.4077 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.782 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1829 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9261 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.0436 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4273 -DE/DX = 0.0 ! ! A37 A(5,19,20) 112.1427 -DE/DX = 0.0 ! ! A38 A(19,20,21) 102.6159 -DE/DX = 0.0 ! ! A39 A(20,21,23) 164.7712 -DE/DX = 0.0 ! ! A40 A(9,22,23) 111.183 -DE/DX = 0.0 ! ! A41 A(21,23,22) 102.7126 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.7942 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.6036 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 177.3663 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.2489 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.3532 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -62.5906 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.4859 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -55.1162 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 57.6465 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 63.5123 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -51.9663 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -175.2104 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -61.9173 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -177.3959 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.36 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -176.3159 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 68.2054 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -55.0387 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.2049 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.0486 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.2993 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -62.0757 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 58.6708 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.0186 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 56.6219 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 177.3684 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.2837 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 64.1463 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -56.7133 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -177.5306 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -59.0809 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 177.7137 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 52.8921 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 62.1689 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -61.0364 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 174.142 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 177.6366 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 54.4313 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -70.3903 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 60.2525 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.9341 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -59.6158 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -63.3507 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 56.4627 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 176.781 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -174.5473 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -54.7339 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 65.5843 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 59.9675 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) 177.6515 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -65.776 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) 90.7913 -DE/DX = 0.0 ! ! D53 D(19,20,21,23) -22.7852 -DE/DX = 0.0 ! ! D54 D(20,21,23,22) 21.2539 -DE/DX = 0.0 ! ! D55 D(9,22,23,21) -89.485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359580 -0.320904 -1.045688 2 1 0 2.516276 -1.310731 -1.474448 3 1 0 2.106476 0.371024 -1.846442 4 1 0 3.287827 0.006664 -0.579558 5 6 0 1.241373 -0.371830 -0.013358 6 6 0 -0.071258 -0.796478 -0.679043 7 1 0 0.056574 -1.810958 -1.060550 8 1 0 -0.253573 -0.158836 -1.544160 9 6 0 -1.303532 -0.780269 0.216025 10 1 0 -1.165987 -1.443620 1.070525 11 6 0 -2.566536 -1.159903 -0.534388 12 1 0 -2.468588 -2.166177 -0.941195 13 1 0 -3.426313 -1.137247 0.132736 14 1 0 -2.741239 -0.466884 -1.355542 15 6 0 1.619583 -1.244713 1.172660 16 1 0 0.873143 -1.186694 1.962674 17 1 0 1.714790 -2.281686 0.851857 18 1 0 2.574212 -0.923366 1.586357 19 8 0 1.093362 0.942962 0.588243 20 8 0 0.698869 1.873534 -0.310774 21 1 0 -0.477127 1.827743 -0.229824 22 8 0 -1.462544 0.495044 0.867825 23 8 0 -1.599713 1.493697 -0.037308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090022 0.000000 3 H 1.088133 1.770485 0.000000 4 H 1.089137 1.769647 1.770125 0.000000 5 C 1.522723 2.154460 2.158804 2.156807 0.000000 6 C 2.503912 2.755442 2.732839 3.455197 1.531816 7 H 2.743050 2.543949 3.095282 3.738462 2.138094 8 H 2.665203 3.000630 2.437613 3.674147 2.150252 9 C 3.901452 4.210703 4.148180 4.725758 2.587659 10 H 4.262449 4.478126 4.744539 4.966141 2.849371 11 C 5.023143 5.171212 5.089427 5.969630 3.923353 12 H 5.169831 5.085766 5.309244 6.163467 4.224259 13 H 5.960844 6.158530 6.066612 6.848034 4.732282 14 H 5.112306 5.326132 4.944028 6.097215 4.203771 15 C 2.514376 2.795639 3.458706 2.723831 1.520397 16 H 3.465447 3.811703 4.296156 3.703747 2.168939 17 H 2.803765 2.645152 3.804091 3.124091 2.149481 18 H 2.708632 3.085764 3.698423 2.462802 2.154006 19 O 2.422890 3.370239 2.698370 2.656330 1.453448 20 O 2.848441 3.846641 2.568495 3.203147 2.329040 21 H 3.650921 4.512158 3.377941 4.196846 2.799682 22 O 4.351544 4.957628 4.485591 4.989935 2.973066 23 O 4.470526 5.183778 4.274248 5.137445 3.398901 6 7 8 9 10 6 C 0.000000 7 H 1.091356 0.000000 8 H 1.090070 1.749164 0.000000 9 C 1.523124 2.131161 2.141692 0.000000 10 H 2.162918 2.484164 3.052826 1.090470 0.000000 11 C 2.525750 2.753438 2.715064 1.517373 2.148902 12 H 2.773444 2.552815 3.049472 2.148780 2.503173 13 H 3.468645 3.742768 3.719617 2.154198 2.466249 14 H 2.774001 3.117902 2.513753 2.152913 3.053070 15 C 2.547285 2.784036 3.474040 3.110540 2.794530 16 H 2.832460 3.193176 3.824116 2.820262 2.240534 17 H 2.781990 2.574600 3.757904 3.430569 3.008163 18 H 3.485205 3.759314 4.287308 4.115238 3.811278 19 O 2.447040 3.373058 2.752333 2.975428 3.321601 20 O 2.803156 3.814471 2.561038 3.365977 4.048357 21 H 2.693150 3.770289 2.392478 2.771904 3.587095 22 O 2.448776 3.368084 2.776120 1.441025 1.971662 23 O 2.827171 3.835498 2.610280 2.307124 3.169107 11 12 13 14 15 11 C 0.000000 12 H 1.089805 0.000000 13 H 1.088478 1.768972 0.000000 14 H 1.088619 1.770204 1.770221 0.000000 15 C 4.521592 4.693678 5.153062 5.100352 0.000000 16 H 4.250580 4.534204 4.672948 4.959077 1.088421 17 H 4.637868 4.552914 5.315808 5.293610 1.089630 18 H 5.566040 5.776065 6.177788 6.092386 1.088911 19 O 4.367745 4.969247 4.996220 4.524393 2.324731 20 O 4.462580 5.171990 5.126269 4.289923 3.573759 21 H 3.658472 4.519221 4.197655 3.414492 3.975316 22 O 2.433896 3.371465 2.657277 2.739293 3.552349 23 O 2.867652 3.868673 3.207374 2.623871 4.396223 16 17 18 19 20 16 H 0.000000 17 H 1.772369 0.000000 18 H 1.761985 1.767239 0.000000 19 O 2.544207 3.294545 2.583085 0.000000 20 O 3.816272 4.432794 3.865057 1.352709 0.000000 21 H 3.964480 4.781416 4.491969 1.979522 1.179668 22 O 3.079346 4.219708 4.338614 2.609876 2.821531 23 O 4.159259 5.101966 5.089217 2.819091 2.345749 21 22 23 21 H 0.000000 22 O 1.987955 0.000000 23 O 1.186949 1.354765 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360322 -0.325244 -1.040135 2 1 0 2.516639 -1.317105 -1.464308 3 1 0 2.110204 0.363647 -1.844438 4 1 0 3.287888 0.002958 -0.573098 5 6 0 1.239492 -0.370180 -0.010373 6 6 0 -0.072104 -0.795752 -0.677504 7 1 0 0.055196 -1.812024 -1.054392 8 1 0 -0.251353 -0.161522 -1.545764 9 6 0 -1.306562 -0.773971 0.214430 10 1 0 -1.172094 -1.433890 1.072071 11 6 0 -2.568257 -1.154961 -0.537496 12 1 0 -2.470766 -2.163091 -0.939792 13 1 0 -3.429647 -1.128236 0.127393 14 1 0 -2.739923 -0.465178 -1.362009 15 6 0 1.613501 -1.238570 1.180266 16 1 0 0.865195 -1.176125 1.968174 17 1 0 1.707994 -2.277031 0.864096 18 1 0 2.567570 -0.916849 1.594963 19 8 0 1.091906 0.947364 0.585284 20 8 0 0.700989 1.874684 -0.318643 21 1 0 -0.475269 1.830933 -0.240414 22 8 0 -1.465332 0.504323 0.860426 23 8 0 -1.598811 1.499325 -0.049267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9065046 1.1071094 0.8959677 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34918 -19.34688 -19.30979 -19.30971 -10.36672 Alpha occ. eigenvalues -- -10.35935 -10.30300 -10.29180 -10.28889 -10.28662 Alpha occ. eigenvalues -- -1.28453 -1.26119 -1.02580 -0.98195 -0.91085 Alpha occ. eigenvalues -- -0.86191 -0.80998 -0.80694 -0.71223 -0.69144 Alpha occ. eigenvalues -- -0.63813 -0.61856 -0.60377 -0.57718 -0.57290 Alpha occ. eigenvalues -- -0.55717 -0.54146 -0.51510 -0.50177 -0.49651 Alpha occ. eigenvalues -- -0.49024 -0.48353 -0.47814 -0.47112 -0.45282 Alpha occ. eigenvalues -- -0.43128 -0.42338 -0.40559 -0.38018 -0.36481 Alpha occ. eigenvalues -- -0.33312 Alpha virt. eigenvalues -- 0.02445 0.03308 0.03411 0.04226 0.05035 Alpha virt. eigenvalues -- 0.05284 0.05677 0.05900 0.06661 0.07442 Alpha virt. eigenvalues -- 0.07593 0.07931 0.09330 0.10192 0.10566 Alpha virt. eigenvalues -- 0.10729 0.11022 0.11228 0.11822 0.12187 Alpha virt. eigenvalues -- 0.12607 0.13347 0.13719 0.14261 0.14412 Alpha virt. eigenvalues -- 0.14438 0.14945 0.15509 0.15646 0.15981 Alpha virt. eigenvalues -- 0.16330 0.17054 0.17614 0.17805 0.18578 Alpha virt. eigenvalues -- 0.18928 0.19381 0.19943 0.20782 0.20887 Alpha virt. eigenvalues -- 0.21744 0.21985 0.22764 0.23224 0.23372 Alpha virt. eigenvalues -- 0.23785 0.24035 0.24418 0.24563 0.25019 Alpha virt. eigenvalues -- 0.25799 0.26278 0.27154 0.27549 0.27748 Alpha virt. eigenvalues -- 0.28451 0.28744 0.29170 0.29816 0.30096 Alpha virt. eigenvalues -- 0.30605 0.31248 0.31740 0.31845 0.32438 Alpha virt. eigenvalues -- 0.32790 0.33439 0.33814 0.34185 0.34734 Alpha virt. eigenvalues -- 0.34941 0.35314 0.35983 0.36482 0.36832 Alpha virt. eigenvalues -- 0.37393 0.37661 0.38129 0.38337 0.38533 Alpha virt. eigenvalues -- 0.38859 0.39719 0.40012 0.40342 0.40488 Alpha virt. eigenvalues -- 0.41360 0.41573 0.42293 0.43057 0.43239 Alpha virt. eigenvalues -- 0.43788 0.44103 0.44735 0.44931 0.45189 Alpha virt. eigenvalues -- 0.45211 0.45961 0.46434 0.46930 0.47253 Alpha virt. eigenvalues -- 0.47566 0.47999 0.48531 0.49588 0.49688 Alpha virt. eigenvalues -- 0.50090 0.50415 0.50692 0.51084 0.51505 Alpha virt. eigenvalues -- 0.52100 0.52628 0.53043 0.53356 0.53577 Alpha virt. eigenvalues -- 0.54120 0.54579 0.55785 0.56165 0.56628 Alpha virt. eigenvalues -- 0.57026 0.57773 0.58030 0.58601 0.59021 Alpha virt. eigenvalues -- 0.59379 0.60702 0.60960 0.61469 0.62026 Alpha virt. eigenvalues -- 0.62485 0.62882 0.63578 0.64140 0.64842 Alpha virt. eigenvalues -- 0.65443 0.65710 0.66173 0.66559 0.67724 Alpha virt. eigenvalues -- 0.68083 0.69067 0.69467 0.70421 0.70601 Alpha virt. eigenvalues -- 0.71397 0.73149 0.73701 0.73844 0.75166 Alpha virt. eigenvalues -- 0.75391 0.76785 0.77086 0.77446 0.78319 Alpha virt. eigenvalues -- 0.78445 0.78856 0.79686 0.80339 0.80676 Alpha virt. eigenvalues -- 0.81188 0.81396 0.82095 0.82345 0.83528 Alpha virt. eigenvalues -- 0.84364 0.84552 0.85977 0.86375 0.86805 Alpha virt. eigenvalues -- 0.87665 0.88400 0.88573 0.89468 0.89829 Alpha virt. eigenvalues -- 0.90132 0.90660 0.90921 0.92041 0.92359 Alpha virt. eigenvalues -- 0.93146 0.93208 0.93817 0.94804 0.95044 Alpha virt. eigenvalues -- 0.95502 0.96020 0.96455 0.96871 0.97374 Alpha virt. eigenvalues -- 0.98203 0.98266 0.99415 0.99756 1.00042 Alpha virt. eigenvalues -- 1.00540 1.01888 1.02038 1.02477 1.04034 Alpha virt. eigenvalues -- 1.04779 1.05564 1.06472 1.07121 1.07655 Alpha virt. eigenvalues -- 1.08097 1.08288 1.08524 1.09133 1.10481 Alpha virt. eigenvalues -- 1.10620 1.11451 1.11847 1.11927 1.12988 Alpha virt. eigenvalues -- 1.13076 1.13275 1.14067 1.14776 1.15622 Alpha virt. eigenvalues -- 1.15969 1.17039 1.17240 1.17843 1.18224 Alpha virt. eigenvalues -- 1.19821 1.20167 1.20693 1.21691 1.22408 Alpha virt. eigenvalues -- 1.22751 1.24363 1.24617 1.25497 1.25788 Alpha virt. eigenvalues -- 1.26867 1.27422 1.28674 1.28986 1.30447 Alpha virt. eigenvalues -- 1.30865 1.31247 1.31432 1.32440 1.33033 Alpha virt. eigenvalues -- 1.33245 1.33909 1.34560 1.35733 1.36601 Alpha virt. eigenvalues -- 1.36809 1.37565 1.38044 1.38174 1.39319 Alpha virt. eigenvalues -- 1.39948 1.41524 1.41672 1.42655 1.43403 Alpha virt. eigenvalues -- 1.44793 1.45457 1.45785 1.46780 1.47046 Alpha virt. eigenvalues -- 1.47584 1.48802 1.49435 1.50242 1.50765 Alpha virt. eigenvalues -- 1.51716 1.52185 1.52412 1.53653 1.54468 Alpha virt. eigenvalues -- 1.54599 1.54900 1.55994 1.56292 1.57181 Alpha virt. eigenvalues -- 1.57408 1.58451 1.59435 1.59941 1.60018 Alpha virt. eigenvalues -- 1.61007 1.61320 1.61841 1.62140 1.63106 Alpha virt. eigenvalues -- 1.63474 1.64254 1.64954 1.65559 1.66428 Alpha virt. eigenvalues -- 1.66878 1.67367 1.68266 1.68909 1.69424 Alpha virt. eigenvalues -- 1.70307 1.70742 1.70788 1.71731 1.72601 Alpha virt. eigenvalues -- 1.73180 1.74265 1.75152 1.76418 1.76939 Alpha virt. eigenvalues -- 1.77778 1.78255 1.79261 1.79362 1.80074 Alpha virt. eigenvalues -- 1.81014 1.81570 1.82479 1.83234 1.83548 Alpha virt. eigenvalues -- 1.84206 1.85625 1.86113 1.87275 1.87539 Alpha virt. eigenvalues -- 1.88044 1.88219 1.89376 1.90390 1.91476 Alpha virt. eigenvalues -- 1.91852 1.93139 1.93771 1.95115 1.95848 Alpha virt. eigenvalues -- 1.96920 1.97691 1.97975 1.99100 2.00140 Alpha virt. eigenvalues -- 2.00874 2.01662 2.02033 2.03120 2.03465 Alpha virt. eigenvalues -- 2.05082 2.06576 2.06782 2.07634 2.09072 Alpha virt. eigenvalues -- 2.09457 2.10954 2.11216 2.11680 2.12485 Alpha virt. eigenvalues -- 2.13109 2.14857 2.15238 2.16320 2.18256 Alpha virt. eigenvalues -- 2.19328 2.19677 2.20543 2.21913 2.22730 Alpha virt. eigenvalues -- 2.23522 2.24291 2.24333 2.24896 2.26834 Alpha virt. eigenvalues -- 2.27660 2.28634 2.29711 2.30499 2.31956 Alpha virt. eigenvalues -- 2.33483 2.34812 2.35130 2.36412 2.36923 Alpha virt. eigenvalues -- 2.37628 2.39252 2.40492 2.40583 2.41872 Alpha virt. eigenvalues -- 2.43445 2.45217 2.45746 2.48406 2.49270 Alpha virt. eigenvalues -- 2.51061 2.51972 2.53917 2.55370 2.56603 Alpha virt. eigenvalues -- 2.57007 2.58056 2.58895 2.60068 2.63309 Alpha virt. eigenvalues -- 2.63399 2.64387 2.66296 2.68354 2.70979 Alpha virt. eigenvalues -- 2.71149 2.72501 2.73660 2.76655 2.77599 Alpha virt. eigenvalues -- 2.79209 2.81964 2.82773 2.83531 2.86649 Alpha virt. eigenvalues -- 2.90508 2.90936 2.91474 2.93324 2.96613 Alpha virt. eigenvalues -- 2.98543 2.99654 3.00153 3.02830 3.03400 Alpha virt. eigenvalues -- 3.04360 3.06696 3.07034 3.09258 3.10033 Alpha virt. eigenvalues -- 3.12578 3.14953 3.16837 3.20132 3.20414 Alpha virt. eigenvalues -- 3.21336 3.21974 3.23663 3.24836 3.26355 Alpha virt. eigenvalues -- 3.28800 3.29333 3.30609 3.32379 3.34805 Alpha virt. eigenvalues -- 3.36293 3.36709 3.37142 3.38892 3.41101 Alpha virt. eigenvalues -- 3.41848 3.42421 3.43964 3.44386 3.45599 Alpha virt. eigenvalues -- 3.45993 3.47261 3.48816 3.50224 3.51091 Alpha virt. eigenvalues -- 3.52054 3.52321 3.53770 3.54990 3.56238 Alpha virt. eigenvalues -- 3.57037 3.57886 3.59006 3.59605 3.59982 Alpha virt. eigenvalues -- 3.60814 3.62223 3.63519 3.64138 3.65382 Alpha virt. eigenvalues -- 3.65928 3.66877 3.68579 3.69653 3.70194 Alpha virt. eigenvalues -- 3.71781 3.73717 3.74123 3.74469 3.76192 Alpha virt. eigenvalues -- 3.77064 3.78362 3.78590 3.79662 3.81136 Alpha virt. eigenvalues -- 3.83070 3.84328 3.85019 3.85973 3.87364 Alpha virt. eigenvalues -- 3.88182 3.88579 3.90208 3.90652 3.92776 Alpha virt. eigenvalues -- 3.93684 3.94615 3.96403 3.97215 3.98245 Alpha virt. eigenvalues -- 3.98763 3.99593 4.01391 4.02342 4.04175 Alpha virt. eigenvalues -- 4.04879 4.04982 4.06928 4.07878 4.08735 Alpha virt. eigenvalues -- 4.09773 4.10822 4.11475 4.11818 4.12476 Alpha virt. eigenvalues -- 4.13323 4.15715 4.16857 4.18045 4.18709 Alpha virt. eigenvalues -- 4.20201 4.20345 4.23103 4.23349 4.24844 Alpha virt. eigenvalues -- 4.26110 4.27124 4.29743 4.32188 4.33706 Alpha virt. eigenvalues -- 4.34753 4.36041 4.37928 4.39177 4.42053 Alpha virt. eigenvalues -- 4.42874 4.43760 4.45304 4.47316 4.47524 Alpha virt. eigenvalues -- 4.49062 4.51004 4.52927 4.54219 4.54807 Alpha virt. eigenvalues -- 4.56100 4.56423 4.56734 4.57289 4.59144 Alpha virt. eigenvalues -- 4.60271 4.61086 4.61574 4.62937 4.64859 Alpha virt. eigenvalues -- 4.65112 4.66516 4.68315 4.69587 4.72176 Alpha virt. eigenvalues -- 4.73132 4.74120 4.75742 4.78457 4.79571 Alpha virt. eigenvalues -- 4.81155 4.82311 4.83324 4.84454 4.84971 Alpha virt. eigenvalues -- 4.85876 4.88104 4.89250 4.91466 4.92846 Alpha virt. eigenvalues -- 4.95021 4.95753 4.96152 4.97773 5.00000 Alpha virt. eigenvalues -- 5.02262 5.03938 5.04669 5.06288 5.07028 Alpha virt. eigenvalues -- 5.07631 5.10200 5.10789 5.13149 5.13918 Alpha virt. eigenvalues -- 5.14222 5.15297 5.16750 5.18632 5.19800 Alpha virt. eigenvalues -- 5.21687 5.22764 5.24232 5.25513 5.26536 Alpha virt. eigenvalues -- 5.28052 5.28756 5.29333 5.32991 5.33253 Alpha virt. eigenvalues -- 5.34249 5.35103 5.36893 5.38551 5.39594 Alpha virt. eigenvalues -- 5.41537 5.44147 5.45191 5.49337 5.49936 Alpha virt. eigenvalues -- 5.54327 5.55946 5.57323 5.58551 5.61050 Alpha virt. eigenvalues -- 5.62073 5.65221 5.67630 5.68549 5.69279 Alpha virt. eigenvalues -- 5.71607 5.76437 5.77840 5.82893 5.84957 Alpha virt. eigenvalues -- 5.86217 5.87462 5.89975 5.91547 5.93132 Alpha virt. eigenvalues -- 5.94271 5.96255 5.99086 6.03102 6.05015 Alpha virt. eigenvalues -- 6.06164 6.07476 6.09277 6.11352 6.15758 Alpha virt. eigenvalues -- 6.19440 6.25525 6.29830 6.34263 6.36967 Alpha virt. eigenvalues -- 6.41054 6.41810 6.47135 6.49533 6.51142 Alpha virt. eigenvalues -- 6.53200 6.55998 6.56366 6.59741 6.60609 Alpha virt. eigenvalues -- 6.61930 6.64857 6.66353 6.68918 6.70411 Alpha virt. eigenvalues -- 6.73564 6.74526 6.77804 6.80212 6.82710 Alpha virt. eigenvalues -- 6.83773 6.88986 6.98224 6.98886 7.00969 Alpha virt. eigenvalues -- 7.04572 7.06710 7.08012 7.09245 7.12105 Alpha virt. eigenvalues -- 7.13992 7.14760 7.17461 7.19652 7.22191 Alpha virt. eigenvalues -- 7.22409 7.28687 7.30103 7.41654 7.45077 Alpha virt. eigenvalues -- 7.46003 7.49390 7.53113 7.58067 7.72929 Alpha virt. eigenvalues -- 7.80195 7.85358 7.97986 8.02667 8.19367 Alpha virt. eigenvalues -- 8.42666 8.56263 8.77175 14.50475 15.01123 Alpha virt. eigenvalues -- 15.68406 16.18725 17.50374 17.81503 17.93177 Alpha virt. eigenvalues -- 18.19162 18.71148 19.78165 Beta occ. eigenvalues -- -19.34330 -19.34100 -19.30142 -19.30138 -10.36692 Beta occ. eigenvalues -- -10.35954 -10.30278 -10.29181 -10.28866 -10.28639 Beta occ. eigenvalues -- -1.26876 -1.24511 -1.01174 -0.96562 -0.90386 Beta occ. eigenvalues -- -0.85521 -0.80949 -0.80561 -0.70670 -0.68452 Beta occ. eigenvalues -- -0.61815 -0.61270 -0.59745 -0.57339 -0.56588 Beta occ. eigenvalues -- -0.54371 -0.52438 -0.50324 -0.49909 -0.49382 Beta occ. eigenvalues -- -0.48639 -0.47791 -0.47362 -0.46285 -0.44666 Beta occ. eigenvalues -- -0.42978 -0.40577 -0.37141 -0.35461 -0.34834 Beta virt. eigenvalues -- -0.07838 0.02448 0.03326 0.03417 0.04250 Beta virt. eigenvalues -- 0.05055 0.05293 0.05696 0.05919 0.06656 Beta virt. eigenvalues -- 0.07471 0.07592 0.07957 0.09352 0.10307 Beta virt. eigenvalues -- 0.10582 0.10765 0.11044 0.11253 0.11875 Beta virt. eigenvalues -- 0.12295 0.12635 0.13402 0.13807 0.14331 Beta virt. eigenvalues -- 0.14445 0.14513 0.14987 0.15554 0.15785 Beta virt. eigenvalues -- 0.16149 0.16509 0.17086 0.17827 0.18098 Beta virt. eigenvalues -- 0.18628 0.18958 0.19424 0.20024 0.20836 Beta virt. eigenvalues -- 0.20959 0.21929 0.22063 0.22931 0.23299 Beta virt. eigenvalues -- 0.23563 0.23839 0.24061 0.24451 0.24652 Beta virt. eigenvalues -- 0.25086 0.25833 0.26397 0.27179 0.27715 Beta virt. eigenvalues -- 0.27789 0.28519 0.28860 0.29247 0.29858 Beta virt. eigenvalues -- 0.30127 0.30631 0.31281 0.31785 0.31899 Beta virt. eigenvalues -- 0.32481 0.32854 0.33528 0.33852 0.34194 Beta virt. eigenvalues -- 0.34768 0.35013 0.35339 0.36047 0.36512 Beta virt. eigenvalues -- 0.36937 0.37428 0.37691 0.38190 0.38404 Beta virt. eigenvalues -- 0.38700 0.38875 0.39802 0.40043 0.40354 Beta virt. eigenvalues -- 0.40777 0.41444 0.41708 0.42348 0.43177 Beta virt. eigenvalues -- 0.43344 0.43810 0.44146 0.44774 0.44979 Beta virt. eigenvalues -- 0.45231 0.45249 0.46141 0.46508 0.47021 Beta virt. eigenvalues -- 0.47299 0.47666 0.48073 0.48601 0.49639 Beta virt. eigenvalues -- 0.49729 0.50152 0.50519 0.50755 0.51210 Beta virt. eigenvalues -- 0.51679 0.52126 0.52723 0.53096 0.53414 Beta virt. eigenvalues -- 0.53630 0.54177 0.54681 0.55861 0.56212 Beta virt. eigenvalues -- 0.56646 0.57068 0.57820 0.58116 0.58680 Beta virt. eigenvalues -- 0.59082 0.59419 0.60736 0.60998 0.61512 Beta virt. eigenvalues -- 0.62095 0.62576 0.62903 0.63606 0.64265 Beta virt. eigenvalues -- 0.64934 0.65475 0.65840 0.66252 0.66652 Beta virt. eigenvalues -- 0.67816 0.68185 0.69118 0.69499 0.70454 Beta virt. eigenvalues -- 0.70700 0.71462 0.73200 0.73729 0.73901 Beta virt. eigenvalues -- 0.75219 0.75434 0.76885 0.77132 0.77464 Beta virt. eigenvalues -- 0.78359 0.78493 0.78880 0.79741 0.80377 Beta virt. eigenvalues -- 0.80699 0.81227 0.81425 0.82160 0.82395 Beta virt. eigenvalues -- 0.83572 0.84383 0.84588 0.86006 0.86410 Beta virt. eigenvalues -- 0.86834 0.87716 0.88422 0.88615 0.89540 Beta virt. eigenvalues -- 0.89894 0.90209 0.90725 0.91015 0.92070 Beta virt. eigenvalues -- 0.92407 0.93240 0.93280 0.93917 0.94855 Beta virt. eigenvalues -- 0.95113 0.95603 0.96105 0.96527 0.96932 Beta virt. eigenvalues -- 0.97503 0.98281 0.98362 0.99446 0.99887 Beta virt. eigenvalues -- 1.00094 1.00625 1.01958 1.02164 1.02558 Beta virt. eigenvalues -- 1.04161 1.04832 1.05724 1.06520 1.07207 Beta virt. eigenvalues -- 1.07732 1.08142 1.08408 1.08613 1.09167 Beta virt. eigenvalues -- 1.10512 1.10655 1.11513 1.11897 1.11958 Beta virt. eigenvalues -- 1.13012 1.13122 1.13320 1.14135 1.14829 Beta virt. eigenvalues -- 1.15692 1.16006 1.17103 1.17299 1.17881 Beta virt. eigenvalues -- 1.18272 1.19856 1.20208 1.20778 1.21782 Beta virt. eigenvalues -- 1.22464 1.22798 1.24413 1.24687 1.25548 Beta virt. eigenvalues -- 1.25859 1.26918 1.27526 1.28701 1.29081 Beta virt. eigenvalues -- 1.30536 1.30947 1.31293 1.31588 1.32573 Beta virt. eigenvalues -- 1.33079 1.33315 1.33956 1.34596 1.35808 Beta virt. eigenvalues -- 1.36700 1.36895 1.37640 1.38130 1.38228 Beta virt. eigenvalues -- 1.39363 1.39995 1.41592 1.41738 1.42696 Beta virt. eigenvalues -- 1.43443 1.44840 1.45508 1.45895 1.46923 Beta virt. eigenvalues -- 1.47089 1.47633 1.48841 1.49587 1.50341 Beta virt. eigenvalues -- 1.50897 1.51822 1.52325 1.52510 1.53738 Beta virt. eigenvalues -- 1.54511 1.54683 1.54960 1.56063 1.56359 Beta virt. eigenvalues -- 1.57316 1.57445 1.58492 1.59466 1.60005 Beta virt. eigenvalues -- 1.60125 1.61065 1.61362 1.61911 1.62190 Beta virt. eigenvalues -- 1.63154 1.63496 1.64304 1.65009 1.65598 Beta virt. eigenvalues -- 1.66450 1.66925 1.67457 1.68335 1.68962 Beta virt. eigenvalues -- 1.69470 1.70342 1.70837 1.70909 1.71829 Beta virt. eigenvalues -- 1.72728 1.73256 1.74341 1.75229 1.76553 Beta virt. eigenvalues -- 1.77001 1.77817 1.78335 1.79340 1.79507 Beta virt. eigenvalues -- 1.80158 1.81141 1.81668 1.82609 1.83277 Beta virt. eigenvalues -- 1.83650 1.84304 1.85737 1.86336 1.87487 Beta virt. eigenvalues -- 1.87701 1.88227 1.88349 1.89519 1.90510 Beta virt. eigenvalues -- 1.91627 1.91966 1.93280 1.93893 1.95199 Beta virt. eigenvalues -- 1.95959 1.96979 1.97756 1.98111 1.99164 Beta virt. eigenvalues -- 2.00244 2.00953 2.01789 2.02143 2.03241 Beta virt. eigenvalues -- 2.03561 2.05166 2.06651 2.06878 2.07808 Beta virt. eigenvalues -- 2.09198 2.09583 2.11031 2.11372 2.11779 Beta virt. eigenvalues -- 2.12563 2.13239 2.14955 2.15373 2.16503 Beta virt. eigenvalues -- 2.18396 2.19461 2.19839 2.20744 2.22105 Beta virt. eigenvalues -- 2.22818 2.23763 2.24400 2.24472 2.25044 Beta virt. eigenvalues -- 2.26979 2.27830 2.28783 2.29987 2.30615 Beta virt. eigenvalues -- 2.32075 2.33711 2.34921 2.35408 2.36641 Beta virt. eigenvalues -- 2.37211 2.38008 2.39382 2.40706 2.40795 Beta virt. eigenvalues -- 2.42204 2.43766 2.45406 2.46105 2.48565 Beta virt. eigenvalues -- 2.49468 2.51392 2.52246 2.54122 2.55700 Beta virt. eigenvalues -- 2.56892 2.57298 2.58428 2.59338 2.60275 Beta virt. eigenvalues -- 2.63626 2.63688 2.64687 2.66535 2.68686 Beta virt. eigenvalues -- 2.71230 2.71368 2.72844 2.73972 2.77032 Beta virt. eigenvalues -- 2.78001 2.79640 2.82288 2.83023 2.83849 Beta virt. eigenvalues -- 2.87071 2.90837 2.91247 2.91798 2.93581 Beta virt. eigenvalues -- 2.96985 2.98855 3.00049 3.00556 3.03156 Beta virt. eigenvalues -- 3.03693 3.04683 3.06854 3.07350 3.09535 Beta virt. eigenvalues -- 3.10320 3.12775 3.15279 3.17093 3.20351 Beta virt. eigenvalues -- 3.21073 3.21510 3.22122 3.23960 3.25011 Beta virt. eigenvalues -- 3.26627 3.28920 3.29611 3.30738 3.32658 Beta virt. eigenvalues -- 3.35038 3.36481 3.36827 3.37323 3.39067 Beta virt. eigenvalues -- 3.41177 3.42032 3.42514 3.44179 3.44568 Beta virt. eigenvalues -- 3.45703 3.46220 3.47412 3.48874 3.50326 Beta virt. eigenvalues -- 3.51241 3.52173 3.52450 3.53858 3.55067 Beta virt. eigenvalues -- 3.56422 3.57155 3.58098 3.59075 3.59698 Beta virt. eigenvalues -- 3.60089 3.60900 3.62353 3.63576 3.64304 Beta virt. eigenvalues -- 3.65491 3.66002 3.67012 3.68651 3.69827 Beta virt. eigenvalues -- 3.70259 3.71861 3.73790 3.74184 3.74579 Beta virt. eigenvalues -- 3.76260 3.77122 3.78426 3.78684 3.79717 Beta virt. eigenvalues -- 3.81210 3.83111 3.84373 3.85080 3.86047 Beta virt. eigenvalues -- 3.87423 3.88237 3.88666 3.90259 3.90705 Beta virt. eigenvalues -- 3.92841 3.93740 3.94696 3.96453 3.97290 Beta virt. eigenvalues -- 3.98289 3.98846 3.99652 4.01472 4.02411 Beta virt. eigenvalues -- 4.04219 4.04901 4.05020 4.06953 4.07936 Beta virt. eigenvalues -- 4.08747 4.09730 4.10867 4.11412 4.11860 Beta virt. eigenvalues -- 4.12492 4.13398 4.15747 4.16903 4.18110 Beta virt. eigenvalues -- 4.18756 4.20291 4.20373 4.23102 4.23412 Beta virt. eigenvalues -- 4.24917 4.26152 4.27158 4.29809 4.32179 Beta virt. eigenvalues -- 4.33756 4.34879 4.36273 4.38067 4.39241 Beta virt. eigenvalues -- 4.42110 4.43023 4.43892 4.45480 4.47388 Beta virt. eigenvalues -- 4.47795 4.49037 4.51042 4.52973 4.54350 Beta virt. eigenvalues -- 4.54928 4.56249 4.56455 4.57053 4.57322 Beta virt. eigenvalues -- 4.59198 4.60413 4.61137 4.61667 4.63097 Beta virt. eigenvalues -- 4.64990 4.65287 4.66603 4.68465 4.69765 Beta virt. eigenvalues -- 4.72220 4.73203 4.74445 4.75784 4.78715 Beta virt. eigenvalues -- 4.79870 4.81190 4.82436 4.83483 4.84708 Beta virt. eigenvalues -- 4.85060 4.86032 4.88328 4.89442 4.91648 Beta virt. eigenvalues -- 4.93006 4.95227 4.95867 4.96220 4.97870 Beta virt. eigenvalues -- 5.00139 5.02357 5.04157 5.04789 5.06335 Beta virt. eigenvalues -- 5.07117 5.07685 5.10274 5.10903 5.13192 Beta virt. eigenvalues -- 5.14020 5.14291 5.15397 5.16879 5.18849 Beta virt. eigenvalues -- 5.19879 5.21794 5.22917 5.24350 5.25585 Beta virt. eigenvalues -- 5.26624 5.28213 5.28840 5.29476 5.33044 Beta virt. eigenvalues -- 5.33346 5.34354 5.35204 5.36968 5.38797 Beta virt. eigenvalues -- 5.39698 5.41577 5.44278 5.45237 5.49393 Beta virt. eigenvalues -- 5.49961 5.54407 5.55991 5.57395 5.58662 Beta virt. eigenvalues -- 5.61125 5.62162 5.65289 5.67761 5.68586 Beta virt. eigenvalues -- 5.69343 5.72154 5.77288 5.79163 5.83080 Beta virt. eigenvalues -- 5.85027 5.86298 5.87538 5.90048 5.91608 Beta virt. eigenvalues -- 5.93236 5.94362 5.96374 5.99170 6.03227 Beta virt. eigenvalues -- 6.05254 6.06450 6.07729 6.09615 6.11628 Beta virt. eigenvalues -- 6.16223 6.20498 6.26149 6.30664 6.34905 Beta virt. eigenvalues -- 6.37591 6.41654 6.42749 6.47954 6.49836 Beta virt. eigenvalues -- 6.52286 6.54058 6.56552 6.57432 6.60388 Beta virt. eigenvalues -- 6.61020 6.62345 6.65132 6.67373 6.69849 Beta virt. eigenvalues -- 6.71340 6.74340 6.75261 6.78866 6.80873 Beta virt. eigenvalues -- 6.83829 6.84749 6.90432 6.99482 7.00429 Beta virt. eigenvalues -- 7.02902 7.05649 7.08390 7.09603 7.10520 Beta virt. eigenvalues -- 7.13386 7.15553 7.16679 7.18779 7.20701 Beta virt. eigenvalues -- 7.23339 7.24191 7.30670 7.31909 7.43248 Beta virt. eigenvalues -- 7.46900 7.47817 7.51109 7.54781 7.59938 Beta virt. eigenvalues -- 7.74876 7.81071 7.86136 7.99849 8.03862 Beta virt. eigenvalues -- 8.21081 8.43267 8.56900 8.79059 14.51563 Beta virt. eigenvalues -- 15.02103 15.69226 16.19544 17.50383 17.81538 Beta virt. eigenvalues -- 17.93182 18.19184 18.71189 19.78204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.065080 0.426966 0.473470 0.426825 -0.646122 0.046128 2 H 0.426966 0.381540 0.006423 -0.006387 0.018440 -0.024000 3 H 0.473470 0.006423 0.378777 -0.007226 -0.091636 -0.034319 4 H 0.426825 -0.006387 -0.007226 0.427495 -0.035522 -0.008327 5 C -0.646122 0.018440 -0.091636 -0.035522 7.009696 -0.509018 6 C 0.046128 -0.024000 -0.034319 -0.008327 -0.509018 6.731273 7 H 0.025256 -0.015180 0.011007 -0.006949 -0.231906 0.071277 8 H -0.142621 -0.003187 -0.036709 -0.003811 -0.109564 0.477595 9 C -0.044537 0.006211 0.001501 -0.005364 0.226032 -0.179502 10 H 0.005671 0.000903 0.001417 -0.001391 -0.006830 -0.123961 11 C -0.011588 -0.001128 -0.000133 0.001219 -0.039187 0.165359 12 H -0.000731 -0.000159 -0.000197 0.000290 0.001312 0.000070 13 H 0.001169 0.000096 0.000024 0.000000 -0.005817 0.001474 14 H -0.000477 0.000013 0.000398 -0.000087 0.012225 -0.023098 15 C -0.093997 -0.014115 0.010044 -0.009495 -0.818860 -0.115737 16 H 0.018301 0.002338 0.001699 -0.000904 -0.078539 -0.045606 17 H -0.031358 -0.006399 -0.003358 0.004439 -0.032249 0.011990 18 H -0.041049 -0.004350 -0.001018 -0.018618 -0.144414 0.026818 19 O 0.017309 -0.012786 0.009813 -0.016276 -0.467048 0.111218 20 O 0.009341 -0.003393 0.008519 0.010964 -0.042157 -0.097179 21 H 0.010505 -0.001691 0.001300 0.001131 -0.003965 0.002934 22 O 0.017202 0.001282 0.000920 0.002021 -0.035093 0.002112 23 O 0.002539 -0.000512 -0.000169 -0.000029 0.036740 -0.045425 7 8 9 10 11 12 1 C 0.025256 -0.142621 -0.044537 0.005671 -0.011588 -0.000731 2 H -0.015180 -0.003187 0.006211 0.000903 -0.001128 -0.000159 3 H 0.011007 -0.036709 0.001501 0.001417 -0.000133 -0.000197 4 H -0.006949 -0.003811 -0.005364 -0.001391 0.001219 0.000290 5 C -0.231906 -0.109564 0.226032 -0.006830 -0.039187 0.001312 6 C 0.071277 0.477595 -0.179502 -0.123961 0.165359 0.000070 7 H 0.830176 -0.192347 -0.100741 0.046898 -0.042734 -0.011886 8 H -0.192347 0.819296 -0.019552 -0.006853 -0.050759 0.002529 9 C -0.100741 -0.019552 6.231275 0.280654 -0.504189 -0.005707 10 H 0.046898 -0.006853 0.280654 0.618491 -0.156465 -0.005531 11 C -0.042734 -0.050759 -0.504189 -0.156465 6.605881 0.414989 12 H -0.011886 0.002529 -0.005707 -0.005531 0.414989 0.361786 13 H -0.000591 -0.001566 -0.012258 -0.016584 0.424680 -0.008648 14 H 0.007131 -0.031822 -0.046650 0.002952 0.419109 -0.001626 15 C 0.040845 0.033758 -0.068539 0.020735 -0.012016 0.001777 16 H 0.005138 -0.002544 0.006815 -0.038976 -0.005009 0.000907 17 H -0.023192 0.014189 -0.010489 -0.005506 0.002818 0.000517 18 H 0.008478 0.003803 0.003745 0.007681 -0.001317 -0.000342 19 O -0.002072 0.032669 0.072056 -0.005502 0.002653 -0.000046 20 O 0.027072 -0.047197 0.004647 0.005786 0.003057 0.000200 21 H 0.015757 -0.019118 -0.004619 0.005427 0.001983 -0.001273 22 O -0.012037 0.003416 -0.307428 0.074203 0.021781 -0.005184 23 O 0.020598 -0.033850 -0.053284 -0.017247 0.015332 -0.001999 13 14 15 16 17 18 1 C 0.001169 -0.000477 -0.093997 0.018301 -0.031358 -0.041049 2 H 0.000096 0.000013 -0.014115 0.002338 -0.006399 -0.004350 3 H 0.000024 0.000398 0.010044 0.001699 -0.003358 -0.001018 4 H 0.000000 -0.000087 -0.009495 -0.000904 0.004439 -0.018618 5 C -0.005817 0.012225 -0.818860 -0.078539 -0.032249 -0.144414 6 C 0.001474 -0.023098 -0.115737 -0.045606 0.011990 0.026818 7 H -0.000591 0.007131 0.040845 0.005138 -0.023192 0.008478 8 H -0.001566 -0.031822 0.033758 -0.002544 0.014189 0.003803 9 C -0.012258 -0.046650 -0.068539 0.006815 -0.010489 0.003745 10 H -0.016584 0.002952 0.020735 -0.038976 -0.005506 0.007681 11 C 0.424680 0.419109 -0.012016 -0.005009 0.002818 -0.001317 12 H -0.008648 -0.001626 0.001777 0.000907 0.000517 -0.000342 13 H 0.395491 -0.009077 -0.000525 -0.000240 0.000003 -0.000019 14 H -0.009077 0.383335 -0.003402 -0.001206 -0.000480 -0.000009 15 C -0.000525 -0.003402 6.902750 0.387770 0.426660 0.504666 16 H -0.000240 -0.001206 0.387770 0.464926 -0.038972 -0.009142 17 H 0.000003 -0.000480 0.426660 -0.038972 0.415211 0.000516 18 H -0.000019 -0.000009 0.504666 -0.009142 0.000516 0.424639 19 O 0.001168 -0.000392 0.077537 0.031945 -0.009721 0.032683 20 O -0.000390 0.000867 0.022612 -0.004140 0.001373 -0.004205 21 H 0.000701 0.001798 0.005664 -0.000447 -0.000489 0.000426 22 O -0.019656 0.012153 0.024623 0.010749 0.001830 -0.001725 23 O 0.006959 0.018466 -0.004711 -0.001477 0.000815 -0.000273 19 20 21 22 23 1 C 0.017309 0.009341 0.010505 0.017202 0.002539 2 H -0.012786 -0.003393 -0.001691 0.001282 -0.000512 3 H 0.009813 0.008519 0.001300 0.000920 -0.000169 4 H -0.016276 0.010964 0.001131 0.002021 -0.000029 5 C -0.467048 -0.042157 -0.003965 -0.035093 0.036740 6 C 0.111218 -0.097179 0.002934 0.002112 -0.045425 7 H -0.002072 0.027072 0.015757 -0.012037 0.020598 8 H 0.032669 -0.047197 -0.019118 0.003416 -0.033850 9 C 0.072056 0.004647 -0.004619 -0.307428 -0.053284 10 H -0.005502 0.005786 0.005427 0.074203 -0.017247 11 C 0.002653 0.003057 0.001983 0.021781 0.015332 12 H -0.000046 0.000200 -0.001273 -0.005184 -0.001999 13 H 0.001168 -0.000390 0.000701 -0.019656 0.006959 14 H -0.000392 0.000867 0.001798 0.012153 0.018466 15 C 0.077537 0.022612 0.005664 0.024623 -0.004711 16 H 0.031945 -0.004140 -0.000447 0.010749 -0.001477 17 H -0.009721 0.001373 -0.000489 0.001830 0.000815 18 H 0.032683 -0.004205 0.000426 -0.001725 -0.000273 19 O 8.878966 -0.338576 0.017931 -0.025067 0.048164 20 O -0.338576 9.096560 0.041488 0.054681 -0.251159 21 H 0.017931 0.041488 0.503215 0.029346 0.046747 22 O -0.025067 0.054681 0.029346 8.847604 -0.319521 23 O 0.048164 -0.251159 0.046747 -0.319521 8.997327 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006280 0.002961 -0.001883 0.002476 0.008360 0.012796 2 H 0.002961 -0.000265 -0.000428 -0.002832 0.003442 -0.001682 3 H -0.001883 -0.000428 0.002006 0.003322 -0.008877 0.003051 4 H 0.002476 -0.002832 0.003322 0.007678 -0.016726 0.000799 5 C 0.008360 0.003442 -0.008877 -0.016726 0.035095 -0.000494 6 C 0.012796 -0.001682 0.003051 0.000799 -0.000494 0.001103 7 H -0.002788 0.000978 -0.000678 -0.000527 0.002038 0.004541 8 H 0.001605 -0.000663 0.000797 0.000217 -0.001365 -0.003657 9 C 0.000427 0.000572 -0.001060 -0.000080 0.002015 0.002896 10 H -0.000397 0.000052 0.000028 -0.000075 -0.015555 0.007528 11 C 0.000667 -0.000018 0.000047 0.000160 0.002806 0.004236 12 H 0.000011 -0.000001 0.000015 -0.000013 -0.000297 -0.001305 13 H 0.000059 -0.000002 -0.000022 0.000030 0.002191 -0.000693 14 H 0.000030 0.000008 -0.000066 0.000004 0.000476 0.001049 15 C 0.001308 -0.001301 0.002412 0.003908 -0.023541 -0.004505 16 H 0.000325 -0.000253 0.000266 0.000308 0.000335 0.000080 17 H 0.000422 -0.000657 0.000313 0.000307 -0.000041 -0.002405 18 H 0.000208 0.000635 -0.000233 -0.001378 0.002227 0.000337 19 O -0.009142 -0.001342 0.002560 0.008473 -0.014938 -0.001382 20 O -0.003494 0.001002 -0.002425 -0.004426 0.025003 -0.008769 21 H -0.000690 0.000115 -0.000401 -0.000119 -0.003992 0.000980 22 O 0.000776 -0.000321 0.000759 0.000386 -0.010439 -0.004657 23 O -0.001186 0.000177 -0.001188 -0.000447 0.012467 0.000849 7 8 9 10 11 12 1 C -0.002788 0.001605 0.000427 -0.000397 0.000667 0.000011 2 H 0.000978 -0.000663 0.000572 0.000052 -0.000018 -0.000001 3 H -0.000678 0.000797 -0.001060 0.000028 0.000047 0.000015 4 H -0.000527 0.000217 -0.000080 -0.000075 0.000160 -0.000013 5 C 0.002038 -0.001365 0.002015 -0.015555 0.002806 -0.000297 6 C 0.004541 -0.003657 0.002896 0.007528 0.004236 -0.001305 7 H -0.012332 0.005862 0.002888 0.000960 -0.002916 0.000981 8 H 0.005862 -0.002607 -0.004102 0.001513 0.001747 -0.000326 9 C 0.002888 -0.004102 -0.009846 -0.007576 0.006941 -0.000887 10 H 0.000960 0.001513 -0.007576 0.014184 -0.008270 0.002681 11 C -0.002916 0.001747 0.006941 -0.008270 0.007711 0.000937 12 H 0.000981 -0.000326 -0.000887 0.002681 0.000937 -0.000020 13 H -0.000552 -0.000341 -0.006910 -0.004908 0.005218 -0.002344 14 H -0.000909 0.000394 0.002454 -0.001552 -0.002254 -0.000087 15 C -0.000291 0.000797 -0.004363 0.006306 0.000089 0.000289 16 H -0.000423 0.000271 -0.000063 0.001925 0.000671 -0.000026 17 H 0.001092 -0.000342 0.000112 0.000220 0.000169 -0.000017 18 H 0.000072 0.000037 -0.000467 -0.000107 -0.000108 0.000004 19 O -0.000043 0.000158 0.001185 -0.003704 0.000316 -0.000208 20 O 0.000647 0.001777 -0.004217 0.004340 -0.001814 0.000154 21 H -0.001636 0.001970 0.002261 -0.000599 0.000000 0.000095 22 O -0.000176 0.001726 -0.010248 0.004081 -0.004260 -0.000924 23 O 0.000429 -0.001456 0.018809 0.001612 -0.006030 0.001122 13 14 15 16 17 18 1 C 0.000059 0.000030 0.001308 0.000325 0.000422 0.000208 2 H -0.000002 0.000008 -0.001301 -0.000253 -0.000657 0.000635 3 H -0.000022 -0.000066 0.002412 0.000266 0.000313 -0.000233 4 H 0.000030 0.000004 0.003908 0.000308 0.000307 -0.001378 5 C 0.002191 0.000476 -0.023541 0.000335 -0.000041 0.002227 6 C -0.000693 0.001049 -0.004505 0.000080 -0.002405 0.000337 7 H -0.000552 -0.000909 -0.000291 -0.000423 0.001092 0.000072 8 H -0.000341 0.000394 0.000797 0.000271 -0.000342 0.000037 9 C -0.006910 0.002454 -0.004363 -0.000063 0.000112 -0.000467 10 H -0.004908 -0.001552 0.006306 0.001925 0.000220 -0.000107 11 C 0.005218 -0.002254 0.000089 0.000671 0.000169 -0.000108 12 H -0.002344 -0.000087 0.000289 -0.000026 -0.000017 0.000004 13 H 0.007395 0.001274 -0.000797 -0.000050 -0.000043 -0.000021 14 H 0.001274 0.000357 -0.000227 0.000022 0.000020 -0.000011 15 C -0.000797 -0.000227 0.012606 0.000948 0.000249 -0.002122 16 H -0.000050 0.000022 0.000948 -0.004213 0.000739 0.000423 17 H -0.000043 0.000020 0.000249 0.000739 -0.000282 0.000086 18 H -0.000021 -0.000011 -0.002122 0.000423 0.000086 0.000845 19 O 0.000388 0.000127 0.005258 -0.000940 0.000285 -0.000815 20 O -0.000665 -0.000443 0.003992 0.000417 -0.000279 0.000343 21 H -0.000022 0.000028 -0.000743 -0.000051 0.000158 -0.000026 22 O 0.006617 0.000728 0.004955 -0.001074 -0.000125 -0.000051 23 O -0.004711 -0.002464 -0.004335 -0.000692 -0.000131 0.000123 19 20 21 22 23 1 C -0.009142 -0.003494 -0.000690 0.000776 -0.001186 2 H -0.001342 0.001002 0.000115 -0.000321 0.000177 3 H 0.002560 -0.002425 -0.000401 0.000759 -0.001188 4 H 0.008473 -0.004426 -0.000119 0.000386 -0.000447 5 C -0.014938 0.025003 -0.003992 -0.010439 0.012467 6 C -0.001382 -0.008769 0.000980 -0.004657 0.000849 7 H -0.000043 0.000647 -0.001636 -0.000176 0.000429 8 H 0.000158 0.001777 0.001970 0.001726 -0.001456 9 C 0.001185 -0.004217 0.002261 -0.010248 0.018809 10 H -0.003704 0.004340 -0.000599 0.004081 0.001612 11 C 0.000316 -0.001814 0.000000 -0.004260 -0.006030 12 H -0.000208 0.000154 0.000095 -0.000924 0.001122 13 H 0.000388 -0.000665 -0.000022 0.006617 -0.004711 14 H 0.000127 -0.000443 0.000028 0.000728 -0.002464 15 C 0.005258 0.003992 -0.000743 0.004955 -0.004335 16 H -0.000940 0.000417 -0.000051 -0.001074 -0.000692 17 H 0.000285 -0.000279 0.000158 -0.000125 -0.000131 18 H -0.000815 0.000343 -0.000026 -0.000051 0.000123 19 O 0.311157 -0.089379 -0.003881 -0.029532 0.022475 20 O -0.089379 0.433308 0.031740 0.025311 -0.080131 21 H -0.003881 0.031740 -0.129626 -0.005541 0.031172 22 O -0.029532 0.025311 -0.005541 0.303400 -0.084572 23 O 0.022475 -0.080131 0.031172 -0.084572 0.433349 Mulliken charges and spin densities: 1 2 1 C -1.533284 0.006571 2 H 0.249073 0.000178 3 H 0.269452 -0.001684 4 H 0.246000 0.001447 5 C 1.993482 0.000191 6 C -0.442075 0.010695 7 H 0.530002 -0.002784 8 H 0.314244 0.004011 9 C 0.529922 -0.009256 10 H 0.314030 0.002689 11 C -1.254337 0.006046 12 H 0.258950 -0.000167 13 H 0.243604 0.001093 14 H 0.259879 -0.001041 15 C -1.318044 0.000893 16 H 0.296613 -0.001054 17 H 0.281851 -0.000148 18 H 0.213026 -0.000001 19 O -0.456623 0.197077 20 O -0.498773 0.331993 21 H 0.345248 -0.078808 22 O -0.378211 0.196820 23 O -0.464029 0.335241 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.768759 0.006511 5 C 1.993482 0.000191 6 C 0.402171 0.011923 9 C 0.843952 -0.006567 11 C -0.491903 0.005930 15 C -0.526554 -0.000310 19 O -0.456623 0.197077 20 O -0.153526 0.253185 22 O -0.378211 0.196820 23 O -0.464029 0.335241 Electronic spatial extent (au): = 1470.3381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7170 Y= -4.4277 Z= -0.9873 Tot= 4.5927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1272 YY= -63.4839 ZZ= -61.2470 XY= 0.9421 XZ= 0.6885 YZ= -1.4719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4921 YY= -1.8645 ZZ= 0.3724 XY= 0.9421 XZ= 0.6885 YZ= -1.4719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0881 YYY= 5.0435 ZZZ= 3.2198 XYY= -3.1090 XXY= -5.0839 XXZ= 0.9695 XZZ= -0.8603 YZZ= 3.5237 YYZ= -0.6958 XYZ= 1.3291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1051.1922 YYYY= -525.7330 ZZZZ= -290.3842 XXXY= 13.4183 XXXZ= 0.5707 YYYX= -7.9283 YYYZ= 3.1657 ZZZX= -1.1443 ZZZY= -4.6754 XXYY= -277.8886 XXZZ= -228.0047 YYZZ= -134.3443 XXYZ= -3.2049 YYXZ= -0.7942 ZZXY= -0.5677 N-N= 6.318220516392D+02 E-N=-2.521347186950D+03 KE= 5.340647483954D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00587 6.59816 2.35439 2.20091 2 H(1) -0.00030 -1.35137 -0.48220 -0.45077 3 H(1) -0.00021 -0.93263 -0.33279 -0.31109 4 H(1) -0.00021 -0.93452 -0.33346 -0.31172 5 C(13) -0.00683 -7.67950 -2.74023 -2.56160 6 C(13) -0.00343 -3.85338 -1.37498 -1.28535 7 H(1) -0.00065 -2.90910 -1.03804 -0.97037 8 H(1) -0.00031 -1.37027 -0.48895 -0.45707 9 C(13) -0.00723 -8.12822 -2.90035 -2.71128 10 H(1) -0.00019 -0.84122 -0.30017 -0.28060 11 C(13) 0.00612 6.88204 2.45568 2.29560 12 H(1) -0.00032 -1.42507 -0.50850 -0.47535 13 H(1) -0.00023 -1.02390 -0.36535 -0.34154 14 H(1) -0.00017 -0.76659 -0.27354 -0.25571 15 C(13) -0.00081 -0.90579 -0.32321 -0.30214 16 H(1) -0.00008 -0.34388 -0.12270 -0.11471 17 H(1) -0.00027 -1.22114 -0.43573 -0.40733 18 H(1) -0.00007 -0.29162 -0.10406 -0.09728 19 O(17) 0.03023 -18.32246 -6.53791 -6.11171 20 O(17) -0.00857 5.19311 1.85303 1.73223 21 H(1) -0.02525 -112.87619 -40.27703 -37.65144 22 O(17) 0.03069 -18.60540 -6.63887 -6.20609 23 O(17) -0.00755 4.57502 1.63248 1.52606 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000990 -0.007569 0.006578 2 Atom -0.000764 0.001724 -0.000960 3 Atom -0.000911 -0.001276 0.002187 4 Atom 0.004580 -0.001910 -0.002670 5 Atom -0.000006 0.006370 -0.006363 6 Atom 0.024377 -0.006267 -0.018111 7 Atom -0.001695 0.004388 -0.002693 8 Atom -0.002644 0.000286 0.002358 9 Atom -0.001287 0.007950 -0.006663 10 Atom -0.003767 0.009561 -0.005794 11 Atom 0.004839 -0.004619 -0.000220 12 Atom -0.001493 0.003065 -0.001572 13 Atom 0.002340 0.000801 -0.003141 14 Atom -0.001613 0.001145 0.000468 15 Atom -0.001213 0.004249 -0.003037 16 Atom -0.001704 0.002669 -0.000966 17 Atom -0.000767 0.002644 -0.001877 18 Atom 0.000323 0.001193 -0.001516 19 Atom 0.929146 -0.467009 -0.462136 20 Atom 1.296804 -0.659301 -0.637503 21 Atom 0.168721 -0.080113 -0.088608 22 Atom 1.037682 -0.488167 -0.549516 23 Atom 1.508765 -0.744711 -0.764055 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002851 -0.015924 0.001366 2 Atom -0.002266 -0.001825 0.002373 3 Atom -0.003691 -0.004661 0.003276 4 Atom -0.003132 -0.002078 0.001317 5 Atom -0.003140 -0.002168 0.004341 6 Atom 0.005740 -0.005781 0.005216 7 Atom -0.000683 -0.000745 0.003717 8 Atom 0.000204 -0.000462 0.005885 9 Atom 0.001370 -0.000902 0.005307 10 Atom -0.000236 -0.000231 -0.002816 11 Atom 0.007111 0.015005 0.006008 12 Atom 0.001588 0.000999 0.002438 13 Atom 0.004807 0.000337 0.000894 14 Atom 0.003816 0.003884 0.003649 15 Atom -0.003161 0.001423 -0.002648 16 Atom -0.001663 0.001289 -0.004730 17 Atom -0.001794 0.000269 -0.000923 18 Atom -0.003485 0.002032 -0.002673 19 Atom 0.275839 -0.360409 -0.045337 20 Atom 0.459725 -0.493508 -0.096870 21 Atom 0.040313 -0.029318 -0.012980 22 Atom 0.230011 0.018049 0.024727 23 Atom 0.249419 0.005922 0.012745 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0127 -1.708 -0.610 -0.570 0.7544 0.2568 0.6040 1 C(13) Bbb -0.0075 -1.009 -0.360 -0.337 -0.1326 0.9609 -0.2429 Bcc 0.0203 2.717 0.970 0.906 -0.6428 0.1031 0.7590 Baa -0.0027 -1.444 -0.515 -0.482 0.6112 -0.1073 0.7841 2 H(1) Bbb -0.0019 -1.034 -0.369 -0.345 0.6359 0.6564 -0.4059 Bcc 0.0046 2.479 0.884 0.827 -0.4712 0.7467 0.4695 Baa -0.0050 -2.679 -0.956 -0.893 0.7919 0.5520 0.2612 3 H(1) Bbb -0.0030 -1.621 -0.579 -0.541 -0.2631 0.6943 -0.6699 Bcc 0.0081 4.300 1.534 1.434 -0.5511 0.4618 0.6950 Baa -0.0037 -1.962 -0.700 -0.654 -0.0702 -0.6734 0.7360 4 H(1) Bbb -0.0028 -1.499 -0.535 -0.500 0.4468 0.6384 0.6267 Bcc 0.0065 3.461 1.235 1.154 0.8919 -0.3729 -0.2560 Baa -0.0079 -1.059 -0.378 -0.353 0.1608 -0.2549 0.9535 5 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 0.9144 0.4021 -0.0467 Bcc 0.0092 1.230 0.439 0.410 -0.3715 0.8794 0.2977 Baa -0.0213 -2.859 -1.020 -0.954 0.1628 -0.3781 0.9113 6 C(13) Bbb -0.0046 -0.622 -0.222 -0.208 -0.1014 0.9123 0.3967 Bcc 0.0259 3.482 1.242 1.161 0.9814 0.1570 -0.1102 Baa -0.0044 -2.323 -0.829 -0.775 0.1594 -0.3757 0.9129 7 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 0.9802 0.1706 -0.1009 Bcc 0.0061 3.250 1.160 1.084 -0.1178 0.9109 0.3955 Baa -0.0048 -2.535 -0.905 -0.846 -0.2104 0.7463 -0.6315 8 H(1) Bbb -0.0026 -1.361 -0.486 -0.454 0.9774 0.1754 -0.1183 Bcc 0.0073 3.896 1.390 1.300 -0.0224 0.6421 0.7663 Baa -0.0086 -1.156 -0.412 -0.386 0.1736 -0.3135 0.9336 9 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.9804 -0.0345 -0.1939 Bcc 0.0098 1.311 0.468 0.437 0.0930 0.9490 0.3014 Baa -0.0063 -3.373 -1.204 -1.125 0.1048 0.1751 0.9790 10 H(1) Bbb -0.0037 -1.996 -0.712 -0.666 0.9944 -0.0047 -0.1056 Bcc 0.0101 5.370 1.916 1.791 -0.0139 0.9845 -0.1746 Baa -0.0129 -1.732 -0.618 -0.578 -0.6458 0.0007 0.7635 11 C(13) Bbb -0.0080 -1.075 -0.384 -0.359 -0.2611 0.9395 -0.2217 Bcc 0.0209 2.807 1.002 0.936 0.7175 0.3425 0.6066 Baa -0.0027 -1.459 -0.520 -0.487 -0.3655 -0.2740 0.8896 12 H(1) Bbb -0.0019 -1.033 -0.369 -0.345 0.8850 -0.3985 0.2409 Bcc 0.0047 2.491 0.889 0.831 0.2885 0.8753 0.3881 Baa -0.0037 -1.984 -0.708 -0.662 0.4372 -0.5980 0.6717 13 H(1) Bbb -0.0028 -1.491 -0.532 -0.497 -0.4880 0.4696 0.7358 Bcc 0.0065 3.474 1.240 1.159 0.7554 0.6495 0.0865 Baa -0.0048 -2.580 -0.921 -0.861 0.8561 -0.2822 -0.4329 14 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 -0.1047 0.7256 -0.6801 Bcc 0.0077 4.088 1.459 1.364 0.5060 0.6276 0.5917 Baa -0.0040 -0.536 -0.191 -0.179 -0.2457 0.2098 0.9464 15 C(13) Bbb -0.0026 -0.353 -0.126 -0.118 0.8816 0.4542 0.1282 Bcc 0.0066 0.889 0.317 0.297 -0.4029 0.8659 -0.2966 Baa -0.0042 -2.253 -0.804 -0.751 -0.0577 0.5554 0.8296 16 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.9667 0.2385 -0.0925 Bcc 0.0065 3.446 1.230 1.150 -0.2492 0.7966 -0.5507 Baa -0.0021 -1.104 -0.394 -0.368 0.1280 0.2374 0.9629 17 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 0.9141 0.3485 -0.2074 Bcc 0.0036 1.910 0.682 0.637 -0.3848 0.9068 -0.1724 Baa -0.0032 -1.691 -0.603 -0.564 0.1180 0.5857 0.8019 18 H(1) Bbb -0.0026 -1.405 -0.501 -0.469 0.7967 0.4262 -0.4285 Bcc 0.0058 3.096 1.105 1.033 -0.5927 0.6894 -0.4164 Baa -0.5602 40.538 14.465 13.522 0.2870 -0.4340 0.8540 19 O(17) Bbb -0.5074 36.713 13.100 12.246 -0.0525 0.8830 0.4664 Bcc 1.0676 -77.251 -27.565 -25.768 0.9565 0.1787 -0.2306 Baa -0.7716 55.830 19.921 18.623 -0.3067 0.7483 -0.5883 20 O(17) Bbb -0.7452 53.925 19.242 17.987 0.0460 0.6290 0.7761 Bcc 1.5168 -109.754 -39.163 -36.610 0.9507 0.2110 -0.2273 Baa -0.0980 -52.298 -18.661 -17.445 0.0004 0.5863 0.8101 21 H(1) Bbb -0.0807 -43.040 -15.358 -14.356 -0.1960 0.7944 -0.5749 Bcc 0.1787 95.337 34.019 31.801 0.9806 0.1585 -0.1153 Baa -0.5618 40.651 14.505 13.560 0.0589 -0.4782 0.8763 22 O(17) Bbb -0.5101 36.910 13.170 12.312 -0.1343 0.8660 0.4816 Bcc 1.0719 -77.561 -27.676 -25.872 0.9892 0.1461 0.0132 Baa -0.7807 56.490 20.157 18.843 -0.0862 0.8055 -0.5864 23 O(17) Bbb -0.7554 54.658 19.503 18.232 -0.0663 0.5826 0.8100 Bcc 1.5361 -111.149 -39.661 -37.075 0.9941 0.1087 0.0032 --------------------------------------------------------------------------------- 1\1\GINC-NODE360\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,2.359580285,-0.3209039741,-1.0456875088\H,2.5162759437,- 1.3107312135,-1.4744480207\H,2.1064761295,0.3710244907,-1.846441695\H, 3.2878270289,0.0066643433,-0.5795580429\C,1.2413726046,-0.371830381,-0 .0133579558\C,-0.0712580484,-0.7964776066,-0.6790428525\H,0.0565735735 ,-1.8109577565,-1.0605495351\H,-0.2535726172,-0.1588361321,-1.54416021 52\C,-1.3035317889,-0.7802692153,0.2160246033\H,-1.1659872225,-1.44361 98742,1.0705252096\C,-2.5665357559,-1.1599029426,-0.5343881482\H,-2.46 85875836,-2.1661772659,-0.9411952589\H,-3.4263127579,-1.1372468265,0.1 327358349\H,-2.7412388805,-0.4668835669,-1.3555419671\C,1.6195826973,- 1.2447129136,1.172660119\H,0.8731433396,-1.1866936654,1.962673829\H,1. 714789866,-2.2816862457,0.8518570805\H,2.5742121222,-0.9233656163,1.58 63574335\O,1.0933621604,0.9429623942,0.5882430118\O,0.6988694009,1.873 534379,-0.3107741685\H,-0.477127001,1.827742762,-0.2298241727\O,-1.462 5437755,0.4950441767,0.8678252545\O,-1.5997127202,1.4936966503,-0.0373 078347\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1675963\S2=0.757203 \S2-1=0.\S2A=0.750033\RMSD=6.865e-09\RMSF=3.861e-06\Dipole=0.2836539,- 1.7399071,-0.3965169\Quadrupole=1.1098888,-1.3748751,0.2649863,0.69913 68,0.5143911,-1.1022975\PG=C01 [X(C6H13O4)]\\@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 7 days 18 hours 2 minutes 1.8 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 10:38:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-ts40.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.359580285,-0.3209039741,-1.0456875088 H,0,2.5162759437,-1.3107312135,-1.4744480207 H,0,2.1064761295,0.3710244907,-1.846441695 H,0,3.2878270289,0.0066643433,-0.5795580429 C,0,1.2413726046,-0.371830381,-0.0133579558 C,0,-0.0712580484,-0.7964776066,-0.6790428525 H,0,0.0565735735,-1.8109577565,-1.0605495351 H,0,-0.2535726172,-0.1588361321,-1.5441602152 C,0,-1.3035317889,-0.7802692153,0.2160246033 H,0,-1.1659872225,-1.4436198742,1.0705252096 C,0,-2.5665357559,-1.1599029426,-0.5343881482 H,0,-2.4685875836,-2.1661772659,-0.9411952589 H,0,-3.4263127579,-1.1372468265,0.1327358349 H,0,-2.7412388805,-0.4668835669,-1.3555419671 C,0,1.6195826973,-1.2447129136,1.172660119 H,0,0.8731433396,-1.1866936654,1.962673829 H,0,1.714789866,-2.2816862457,0.8518570805 H,0,2.5742121222,-0.9233656163,1.5863574335 O,0,1.0933621604,0.9429623942,0.5882430118 O,0,0.6988694009,1.873534379,-0.3107741685 H,0,-0.477127001,1.827742762,-0.2298241727 O,0,-1.4625437755,0.4950441767,0.8678252545 O,0,-1.5997127202,1.4936966503,-0.0373078347 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5227 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5318 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5204 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4534 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5231 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5174 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.441 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3527 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.1797 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.1869 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.3548 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7481 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5989 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9907 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7805 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4479 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2292 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1161 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.4307 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 108.974 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.1416 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.0832 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.8146 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.0131 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.0292 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.7822 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6131 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.0642 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9561 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.6077 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.3419 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 111.3767 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.8966 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 101.4108 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 110.6871 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.9263 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.436 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3251 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6022 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.703 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.802 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.4077 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.782 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1829 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.9261 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.0436 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4273 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 112.1427 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 102.6159 calculate D2E/DX2 analytically ! ! A39 A(20,21,23) 164.7712 calculate D2E/DX2 analytically ! ! A40 A(9,22,23) 111.183 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 102.7126 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.7942 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.6036 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 177.3663 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.2489 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.3532 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -62.5906 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.4859 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -55.1162 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 57.6465 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 63.5123 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -51.9663 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -175.2104 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -61.9173 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -177.3959 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.36 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -176.3159 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 68.2054 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -55.0387 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.2049 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.0486 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.2993 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -62.0757 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 58.6708 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.0186 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 56.6219 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 177.3684 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.2837 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 64.1463 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -56.7133 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -177.5306 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -59.0809 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 177.7137 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 52.8921 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 62.1689 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -61.0364 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) 174.142 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 177.6366 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 54.4313 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -70.3903 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 60.2525 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.9341 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -59.6158 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -63.3507 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 56.4627 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 176.781 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -174.5473 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) -54.7339 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 65.5843 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,23) 59.9675 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,23) 177.6515 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,23) -65.776 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) 90.7913 calculate D2E/DX2 analytically ! ! D53 D(19,20,21,23) -22.7852 calculate D2E/DX2 analytically ! ! D54 D(20,21,23,22) 21.2539 calculate D2E/DX2 analytically ! ! D55 D(9,22,23,21) -89.485 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359580 -0.320904 -1.045688 2 1 0 2.516276 -1.310731 -1.474448 3 1 0 2.106476 0.371024 -1.846442 4 1 0 3.287827 0.006664 -0.579558 5 6 0 1.241373 -0.371830 -0.013358 6 6 0 -0.071258 -0.796478 -0.679043 7 1 0 0.056574 -1.810958 -1.060550 8 1 0 -0.253573 -0.158836 -1.544160 9 6 0 -1.303532 -0.780269 0.216025 10 1 0 -1.165987 -1.443620 1.070525 11 6 0 -2.566536 -1.159903 -0.534388 12 1 0 -2.468588 -2.166177 -0.941195 13 1 0 -3.426313 -1.137247 0.132736 14 1 0 -2.741239 -0.466884 -1.355542 15 6 0 1.619583 -1.244713 1.172660 16 1 0 0.873143 -1.186694 1.962674 17 1 0 1.714790 -2.281686 0.851857 18 1 0 2.574212 -0.923366 1.586357 19 8 0 1.093362 0.942962 0.588243 20 8 0 0.698869 1.873534 -0.310774 21 1 0 -0.477127 1.827743 -0.229824 22 8 0 -1.462544 0.495044 0.867825 23 8 0 -1.599713 1.493697 -0.037308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090022 0.000000 3 H 1.088133 1.770485 0.000000 4 H 1.089137 1.769647 1.770125 0.000000 5 C 1.522723 2.154460 2.158804 2.156807 0.000000 6 C 2.503912 2.755442 2.732839 3.455197 1.531816 7 H 2.743050 2.543949 3.095282 3.738462 2.138094 8 H 2.665203 3.000630 2.437613 3.674147 2.150252 9 C 3.901452 4.210703 4.148180 4.725758 2.587659 10 H 4.262449 4.478126 4.744539 4.966141 2.849371 11 C 5.023143 5.171212 5.089427 5.969630 3.923353 12 H 5.169831 5.085766 5.309244 6.163467 4.224259 13 H 5.960844 6.158530 6.066612 6.848034 4.732282 14 H 5.112306 5.326132 4.944028 6.097215 4.203771 15 C 2.514376 2.795639 3.458706 2.723831 1.520397 16 H 3.465447 3.811703 4.296156 3.703747 2.168939 17 H 2.803765 2.645152 3.804091 3.124091 2.149481 18 H 2.708632 3.085764 3.698423 2.462802 2.154006 19 O 2.422890 3.370239 2.698370 2.656330 1.453448 20 O 2.848441 3.846641 2.568495 3.203147 2.329040 21 H 3.650921 4.512158 3.377941 4.196846 2.799682 22 O 4.351544 4.957628 4.485591 4.989935 2.973066 23 O 4.470526 5.183778 4.274248 5.137445 3.398901 6 7 8 9 10 6 C 0.000000 7 H 1.091356 0.000000 8 H 1.090070 1.749164 0.000000 9 C 1.523124 2.131161 2.141692 0.000000 10 H 2.162918 2.484164 3.052826 1.090470 0.000000 11 C 2.525750 2.753438 2.715064 1.517373 2.148902 12 H 2.773444 2.552815 3.049472 2.148780 2.503173 13 H 3.468645 3.742768 3.719617 2.154198 2.466249 14 H 2.774001 3.117902 2.513753 2.152913 3.053070 15 C 2.547285 2.784036 3.474040 3.110540 2.794530 16 H 2.832460 3.193176 3.824116 2.820262 2.240534 17 H 2.781990 2.574600 3.757904 3.430569 3.008163 18 H 3.485205 3.759314 4.287308 4.115238 3.811278 19 O 2.447040 3.373058 2.752333 2.975428 3.321601 20 O 2.803156 3.814471 2.561038 3.365977 4.048357 21 H 2.693150 3.770289 2.392478 2.771904 3.587095 22 O 2.448776 3.368084 2.776120 1.441025 1.971662 23 O 2.827171 3.835498 2.610280 2.307124 3.169107 11 12 13 14 15 11 C 0.000000 12 H 1.089805 0.000000 13 H 1.088478 1.768972 0.000000 14 H 1.088619 1.770204 1.770221 0.000000 15 C 4.521592 4.693678 5.153062 5.100352 0.000000 16 H 4.250580 4.534204 4.672948 4.959077 1.088421 17 H 4.637868 4.552914 5.315808 5.293610 1.089630 18 H 5.566040 5.776065 6.177788 6.092386 1.088911 19 O 4.367745 4.969247 4.996220 4.524393 2.324731 20 O 4.462580 5.171990 5.126269 4.289923 3.573759 21 H 3.658472 4.519221 4.197655 3.414492 3.975316 22 O 2.433896 3.371465 2.657277 2.739293 3.552349 23 O 2.867652 3.868673 3.207374 2.623871 4.396223 16 17 18 19 20 16 H 0.000000 17 H 1.772369 0.000000 18 H 1.761985 1.767239 0.000000 19 O 2.544207 3.294545 2.583085 0.000000 20 O 3.816272 4.432794 3.865057 1.352709 0.000000 21 H 3.964480 4.781416 4.491969 1.979522 1.179668 22 O 3.079346 4.219708 4.338614 2.609876 2.821531 23 O 4.159259 5.101966 5.089217 2.819091 2.345749 21 22 23 21 H 0.000000 22 O 1.987955 0.000000 23 O 1.186949 1.354765 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360322 -0.325244 -1.040135 2 1 0 2.516639 -1.317105 -1.464308 3 1 0 2.110204 0.363647 -1.844438 4 1 0 3.287888 0.002958 -0.573098 5 6 0 1.239492 -0.370180 -0.010373 6 6 0 -0.072104 -0.795752 -0.677504 7 1 0 0.055196 -1.812024 -1.054392 8 1 0 -0.251353 -0.161522 -1.545764 9 6 0 -1.306562 -0.773971 0.214430 10 1 0 -1.172094 -1.433890 1.072071 11 6 0 -2.568257 -1.154961 -0.537496 12 1 0 -2.470766 -2.163091 -0.939792 13 1 0 -3.429647 -1.128236 0.127393 14 1 0 -2.739923 -0.465178 -1.362009 15 6 0 1.613501 -1.238570 1.180266 16 1 0 0.865195 -1.176125 1.968174 17 1 0 1.707994 -2.277031 0.864096 18 1 0 2.567570 -0.916849 1.594963 19 8 0 1.091906 0.947364 0.585284 20 8 0 0.700989 1.874684 -0.318643 21 1 0 -0.475269 1.830933 -0.240414 22 8 0 -1.465332 0.504323 0.860426 23 8 0 -1.598811 1.499325 -0.049267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9065046 1.1071094 0.8959677 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 631.8383162549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 631.8220516392 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-ts40.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 = 0.7572 S= 0.5036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167596264 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11771128D+03 **** Warning!!: The largest beta MO coefficient is 0.11305335D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.24D+02 7.73D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 2.17D+01 7.73D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 1.74D+00 2.34D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.53D-02 1.65D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.58D-04 1.50D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 5.15D-06 1.58D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 6.20D-08 1.59D-05. 50 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 6.31D-10 1.55D-06. 3 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 6.73D-12 1.95D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 7.27D-14 2.19D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.53D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 541 with 72 vectors. Isotropic polarizability for W= 0.000000 106.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34918 -19.34688 -19.30979 -19.30970 -10.36672 Alpha occ. eigenvalues -- -10.35935 -10.30300 -10.29180 -10.28889 -10.28662 Alpha occ. eigenvalues -- -1.28453 -1.26119 -1.02580 -0.98195 -0.91085 Alpha occ. eigenvalues -- -0.86191 -0.80998 -0.80694 -0.71223 -0.69144 Alpha occ. eigenvalues -- -0.63813 -0.61856 -0.60377 -0.57718 -0.57290 Alpha occ. eigenvalues -- -0.55717 -0.54146 -0.51510 -0.50177 -0.49651 Alpha occ. eigenvalues -- -0.49024 -0.48353 -0.47814 -0.47112 -0.45282 Alpha occ. eigenvalues -- -0.43128 -0.42338 -0.40559 -0.38018 -0.36481 Alpha occ. eigenvalues -- -0.33312 Alpha virt. eigenvalues -- 0.02445 0.03308 0.03411 0.04226 0.05035 Alpha virt. eigenvalues -- 0.05284 0.05677 0.05900 0.06661 0.07442 Alpha virt. eigenvalues -- 0.07593 0.07931 0.09330 0.10192 0.10566 Alpha virt. eigenvalues -- 0.10729 0.11022 0.11228 0.11822 0.12187 Alpha virt. eigenvalues -- 0.12607 0.13347 0.13719 0.14261 0.14412 Alpha virt. eigenvalues -- 0.14438 0.14945 0.15509 0.15646 0.15981 Alpha virt. eigenvalues -- 0.16330 0.17054 0.17614 0.17805 0.18578 Alpha virt. eigenvalues -- 0.18928 0.19381 0.19943 0.20782 0.20887 Alpha virt. eigenvalues -- 0.21744 0.21985 0.22764 0.23224 0.23372 Alpha virt. eigenvalues -- 0.23785 0.24035 0.24418 0.24563 0.25019 Alpha virt. eigenvalues -- 0.25799 0.26278 0.27154 0.27549 0.27748 Alpha virt. eigenvalues -- 0.28451 0.28744 0.29170 0.29816 0.30096 Alpha virt. eigenvalues -- 0.30605 0.31248 0.31740 0.31845 0.32438 Alpha virt. eigenvalues -- 0.32790 0.33439 0.33814 0.34185 0.34734 Alpha virt. eigenvalues -- 0.34941 0.35314 0.35983 0.36482 0.36832 Alpha virt. eigenvalues -- 0.37393 0.37661 0.38129 0.38337 0.38533 Alpha virt. eigenvalues -- 0.38859 0.39719 0.40012 0.40342 0.40488 Alpha virt. eigenvalues -- 0.41360 0.41573 0.42293 0.43057 0.43239 Alpha virt. eigenvalues -- 0.43788 0.44103 0.44735 0.44931 0.45189 Alpha virt. eigenvalues -- 0.45211 0.45961 0.46434 0.46930 0.47253 Alpha virt. eigenvalues -- 0.47566 0.47999 0.48531 0.49588 0.49688 Alpha virt. eigenvalues -- 0.50090 0.50415 0.50692 0.51084 0.51505 Alpha virt. eigenvalues -- 0.52100 0.52628 0.53043 0.53356 0.53577 Alpha virt. eigenvalues -- 0.54120 0.54579 0.55785 0.56165 0.56628 Alpha virt. eigenvalues -- 0.57026 0.57773 0.58030 0.58601 0.59021 Alpha virt. eigenvalues -- 0.59379 0.60702 0.60960 0.61469 0.62026 Alpha virt. eigenvalues -- 0.62485 0.62882 0.63578 0.64140 0.64842 Alpha virt. eigenvalues -- 0.65443 0.65710 0.66173 0.66559 0.67724 Alpha virt. eigenvalues -- 0.68083 0.69067 0.69467 0.70421 0.70601 Alpha virt. eigenvalues -- 0.71397 0.73149 0.73701 0.73844 0.75166 Alpha virt. eigenvalues -- 0.75391 0.76785 0.77086 0.77446 0.78319 Alpha virt. eigenvalues -- 0.78445 0.78856 0.79686 0.80339 0.80676 Alpha virt. eigenvalues -- 0.81188 0.81396 0.82095 0.82345 0.83528 Alpha virt. eigenvalues -- 0.84364 0.84552 0.85977 0.86375 0.86805 Alpha virt. eigenvalues -- 0.87665 0.88400 0.88573 0.89468 0.89829 Alpha virt. eigenvalues -- 0.90132 0.90660 0.90921 0.92041 0.92359 Alpha virt. eigenvalues -- 0.93146 0.93208 0.93817 0.94804 0.95044 Alpha virt. eigenvalues -- 0.95502 0.96020 0.96455 0.96871 0.97374 Alpha virt. eigenvalues -- 0.98203 0.98266 0.99415 0.99756 1.00042 Alpha virt. eigenvalues -- 1.00540 1.01888 1.02038 1.02477 1.04034 Alpha virt. eigenvalues -- 1.04779 1.05564 1.06472 1.07121 1.07655 Alpha virt. eigenvalues -- 1.08097 1.08288 1.08524 1.09133 1.10481 Alpha virt. eigenvalues -- 1.10620 1.11451 1.11847 1.11927 1.12988 Alpha virt. eigenvalues -- 1.13076 1.13275 1.14067 1.14776 1.15622 Alpha virt. eigenvalues -- 1.15969 1.17039 1.17240 1.17843 1.18224 Alpha virt. eigenvalues -- 1.19821 1.20167 1.20693 1.21691 1.22408 Alpha virt. eigenvalues -- 1.22751 1.24363 1.24617 1.25497 1.25788 Alpha virt. eigenvalues -- 1.26867 1.27422 1.28674 1.28986 1.30447 Alpha virt. eigenvalues -- 1.30865 1.31247 1.31432 1.32440 1.33033 Alpha virt. eigenvalues -- 1.33245 1.33909 1.34560 1.35733 1.36601 Alpha virt. eigenvalues -- 1.36809 1.37565 1.38044 1.38174 1.39319 Alpha virt. eigenvalues -- 1.39948 1.41524 1.41672 1.42655 1.43403 Alpha virt. eigenvalues -- 1.44793 1.45457 1.45785 1.46780 1.47046 Alpha virt. eigenvalues -- 1.47584 1.48802 1.49435 1.50242 1.50765 Alpha virt. eigenvalues -- 1.51716 1.52185 1.52412 1.53653 1.54468 Alpha virt. eigenvalues -- 1.54599 1.54900 1.55994 1.56292 1.57181 Alpha virt. eigenvalues -- 1.57408 1.58451 1.59435 1.59941 1.60018 Alpha virt. eigenvalues -- 1.61007 1.61320 1.61841 1.62140 1.63106 Alpha virt. eigenvalues -- 1.63474 1.64254 1.64954 1.65559 1.66428 Alpha virt. eigenvalues -- 1.66878 1.67367 1.68266 1.68909 1.69424 Alpha virt. eigenvalues -- 1.70308 1.70742 1.70788 1.71731 1.72601 Alpha virt. eigenvalues -- 1.73180 1.74265 1.75152 1.76418 1.76939 Alpha virt. eigenvalues -- 1.77778 1.78255 1.79261 1.79362 1.80074 Alpha virt. eigenvalues -- 1.81014 1.81570 1.82479 1.83234 1.83548 Alpha virt. eigenvalues -- 1.84206 1.85625 1.86113 1.87275 1.87539 Alpha virt. eigenvalues -- 1.88044 1.88219 1.89376 1.90390 1.91476 Alpha virt. eigenvalues -- 1.91852 1.93139 1.93771 1.95115 1.95848 Alpha virt. eigenvalues -- 1.96920 1.97691 1.97975 1.99100 2.00140 Alpha virt. eigenvalues -- 2.00874 2.01662 2.02033 2.03120 2.03465 Alpha virt. eigenvalues -- 2.05082 2.06576 2.06782 2.07634 2.09072 Alpha virt. eigenvalues -- 2.09457 2.10954 2.11216 2.11680 2.12485 Alpha virt. eigenvalues -- 2.13109 2.14857 2.15238 2.16320 2.18256 Alpha virt. eigenvalues -- 2.19328 2.19677 2.20543 2.21913 2.22730 Alpha virt. eigenvalues -- 2.23522 2.24291 2.24333 2.24896 2.26834 Alpha virt. eigenvalues -- 2.27660 2.28634 2.29711 2.30499 2.31956 Alpha virt. eigenvalues -- 2.33483 2.34812 2.35130 2.36412 2.36923 Alpha virt. eigenvalues -- 2.37628 2.39252 2.40492 2.40583 2.41872 Alpha virt. eigenvalues -- 2.43445 2.45217 2.45746 2.48406 2.49270 Alpha virt. eigenvalues -- 2.51061 2.51972 2.53917 2.55370 2.56603 Alpha virt. eigenvalues -- 2.57007 2.58056 2.58895 2.60068 2.63309 Alpha virt. eigenvalues -- 2.63399 2.64387 2.66296 2.68354 2.70979 Alpha virt. eigenvalues -- 2.71149 2.72501 2.73660 2.76655 2.77599 Alpha virt. eigenvalues -- 2.79209 2.81964 2.82773 2.83531 2.86649 Alpha virt. eigenvalues -- 2.90508 2.90936 2.91474 2.93324 2.96613 Alpha virt. eigenvalues -- 2.98543 2.99654 3.00153 3.02830 3.03400 Alpha virt. eigenvalues -- 3.04360 3.06696 3.07034 3.09258 3.10033 Alpha virt. eigenvalues -- 3.12578 3.14953 3.16837 3.20132 3.20414 Alpha virt. eigenvalues -- 3.21336 3.21974 3.23663 3.24836 3.26355 Alpha virt. eigenvalues -- 3.28800 3.29333 3.30609 3.32379 3.34805 Alpha virt. eigenvalues -- 3.36293 3.36709 3.37142 3.38892 3.41101 Alpha virt. eigenvalues -- 3.41848 3.42421 3.43964 3.44386 3.45599 Alpha virt. eigenvalues -- 3.45993 3.47261 3.48816 3.50224 3.51091 Alpha virt. eigenvalues -- 3.52054 3.52321 3.53770 3.54990 3.56238 Alpha virt. eigenvalues -- 3.57037 3.57886 3.59006 3.59605 3.59982 Alpha virt. eigenvalues -- 3.60815 3.62223 3.63519 3.64138 3.65382 Alpha virt. eigenvalues -- 3.65928 3.66877 3.68579 3.69653 3.70194 Alpha virt. eigenvalues -- 3.71781 3.73717 3.74123 3.74469 3.76192 Alpha virt. eigenvalues -- 3.77064 3.78362 3.78590 3.79662 3.81136 Alpha virt. eigenvalues -- 3.83070 3.84328 3.85019 3.85973 3.87364 Alpha virt. eigenvalues -- 3.88182 3.88579 3.90208 3.90652 3.92776 Alpha virt. eigenvalues -- 3.93684 3.94615 3.96403 3.97215 3.98245 Alpha virt. eigenvalues -- 3.98763 3.99593 4.01391 4.02342 4.04175 Alpha virt. eigenvalues -- 4.04879 4.04982 4.06928 4.07878 4.08735 Alpha virt. eigenvalues -- 4.09773 4.10822 4.11475 4.11818 4.12476 Alpha virt. eigenvalues -- 4.13323 4.15715 4.16857 4.18045 4.18709 Alpha virt. eigenvalues -- 4.20201 4.20345 4.23103 4.23349 4.24844 Alpha virt. eigenvalues -- 4.26110 4.27124 4.29743 4.32188 4.33706 Alpha virt. eigenvalues -- 4.34753 4.36041 4.37928 4.39177 4.42053 Alpha virt. eigenvalues -- 4.42874 4.43760 4.45304 4.47316 4.47524 Alpha virt. eigenvalues -- 4.49062 4.51004 4.52927 4.54219 4.54807 Alpha virt. eigenvalues -- 4.56100 4.56423 4.56734 4.57289 4.59144 Alpha virt. eigenvalues -- 4.60271 4.61086 4.61574 4.62937 4.64859 Alpha virt. eigenvalues -- 4.65112 4.66516 4.68315 4.69587 4.72176 Alpha virt. eigenvalues -- 4.73132 4.74120 4.75742 4.78457 4.79571 Alpha virt. eigenvalues -- 4.81155 4.82311 4.83324 4.84454 4.84971 Alpha virt. eigenvalues -- 4.85876 4.88104 4.89250 4.91466 4.92846 Alpha virt. eigenvalues -- 4.95021 4.95753 4.96152 4.97773 5.00000 Alpha virt. eigenvalues -- 5.02262 5.03938 5.04669 5.06288 5.07028 Alpha virt. eigenvalues -- 5.07631 5.10200 5.10789 5.13149 5.13918 Alpha virt. eigenvalues -- 5.14222 5.15297 5.16750 5.18633 5.19800 Alpha virt. eigenvalues -- 5.21687 5.22764 5.24232 5.25513 5.26536 Alpha virt. eigenvalues -- 5.28052 5.28756 5.29333 5.32991 5.33253 Alpha virt. eigenvalues -- 5.34249 5.35103 5.36893 5.38551 5.39594 Alpha virt. eigenvalues -- 5.41537 5.44147 5.45191 5.49337 5.49936 Alpha virt. eigenvalues -- 5.54327 5.55946 5.57323 5.58551 5.61050 Alpha virt. eigenvalues -- 5.62074 5.65221 5.67630 5.68549 5.69279 Alpha virt. eigenvalues -- 5.71607 5.76437 5.77840 5.82893 5.84957 Alpha virt. eigenvalues -- 5.86217 5.87462 5.89975 5.91547 5.93132 Alpha virt. eigenvalues -- 5.94271 5.96255 5.99086 6.03102 6.05015 Alpha virt. eigenvalues -- 6.06164 6.07476 6.09277 6.11352 6.15758 Alpha virt. eigenvalues -- 6.19440 6.25525 6.29830 6.34264 6.36967 Alpha virt. eigenvalues -- 6.41054 6.41810 6.47135 6.49533 6.51142 Alpha virt. eigenvalues -- 6.53200 6.55998 6.56366 6.59741 6.60609 Alpha virt. eigenvalues -- 6.61930 6.64857 6.66353 6.68918 6.70411 Alpha virt. eigenvalues -- 6.73564 6.74526 6.77804 6.80212 6.82710 Alpha virt. eigenvalues -- 6.83773 6.88986 6.98224 6.98886 7.00969 Alpha virt. eigenvalues -- 7.04572 7.06710 7.08012 7.09245 7.12105 Alpha virt. eigenvalues -- 7.13992 7.14760 7.17461 7.19652 7.22191 Alpha virt. eigenvalues -- 7.22409 7.28687 7.30103 7.41654 7.45077 Alpha virt. eigenvalues -- 7.46003 7.49390 7.53113 7.58067 7.72929 Alpha virt. eigenvalues -- 7.80195 7.85358 7.97986 8.02667 8.19367 Alpha virt. eigenvalues -- 8.42666 8.56263 8.77175 14.50475 15.01123 Alpha virt. eigenvalues -- 15.68406 16.18725 17.50374 17.81503 17.93177 Alpha virt. eigenvalues -- 18.19162 18.71148 19.78165 Beta occ. eigenvalues -- -19.34330 -19.34100 -19.30142 -19.30139 -10.36692 Beta occ. eigenvalues -- -10.35954 -10.30278 -10.29181 -10.28866 -10.28639 Beta occ. eigenvalues -- -1.26876 -1.24511 -1.01174 -0.96562 -0.90386 Beta occ. eigenvalues -- -0.85521 -0.80949 -0.80561 -0.70670 -0.68452 Beta occ. eigenvalues -- -0.61815 -0.61270 -0.59745 -0.57339 -0.56588 Beta occ. eigenvalues -- -0.54371 -0.52438 -0.50324 -0.49909 -0.49382 Beta occ. eigenvalues -- -0.48639 -0.47791 -0.47362 -0.46285 -0.44666 Beta occ. eigenvalues -- -0.42978 -0.40577 -0.37141 -0.35461 -0.34834 Beta virt. eigenvalues -- -0.07838 0.02448 0.03326 0.03417 0.04250 Beta virt. eigenvalues -- 0.05055 0.05293 0.05696 0.05919 0.06656 Beta virt. eigenvalues -- 0.07471 0.07592 0.07957 0.09352 0.10307 Beta virt. eigenvalues -- 0.10582 0.10765 0.11044 0.11253 0.11875 Beta virt. eigenvalues -- 0.12295 0.12635 0.13402 0.13807 0.14331 Beta virt. eigenvalues -- 0.14445 0.14513 0.14987 0.15554 0.15785 Beta virt. eigenvalues -- 0.16149 0.16509 0.17086 0.17827 0.18098 Beta virt. eigenvalues -- 0.18628 0.18958 0.19424 0.20024 0.20836 Beta virt. eigenvalues -- 0.20959 0.21929 0.22063 0.22931 0.23299 Beta virt. eigenvalues -- 0.23563 0.23839 0.24061 0.24451 0.24652 Beta virt. eigenvalues -- 0.25086 0.25833 0.26397 0.27179 0.27715 Beta virt. eigenvalues -- 0.27789 0.28519 0.28860 0.29247 0.29858 Beta virt. eigenvalues -- 0.30127 0.30631 0.31281 0.31785 0.31899 Beta virt. eigenvalues -- 0.32481 0.32854 0.33528 0.33852 0.34194 Beta virt. eigenvalues -- 0.34768 0.35013 0.35339 0.36047 0.36512 Beta virt. eigenvalues -- 0.36937 0.37428 0.37691 0.38190 0.38404 Beta virt. eigenvalues -- 0.38700 0.38875 0.39802 0.40043 0.40354 Beta virt. eigenvalues -- 0.40777 0.41444 0.41708 0.42348 0.43177 Beta virt. eigenvalues -- 0.43344 0.43810 0.44146 0.44774 0.44979 Beta virt. eigenvalues -- 0.45231 0.45249 0.46141 0.46508 0.47021 Beta virt. eigenvalues -- 0.47299 0.47666 0.48073 0.48601 0.49639 Beta virt. eigenvalues -- 0.49729 0.50152 0.50519 0.50755 0.51210 Beta virt. eigenvalues -- 0.51679 0.52126 0.52723 0.53096 0.53414 Beta virt. eigenvalues -- 0.53630 0.54177 0.54681 0.55861 0.56212 Beta virt. eigenvalues -- 0.56646 0.57068 0.57820 0.58116 0.58680 Beta virt. eigenvalues -- 0.59082 0.59419 0.60736 0.60998 0.61512 Beta virt. eigenvalues -- 0.62095 0.62576 0.62903 0.63606 0.64265 Beta virt. eigenvalues -- 0.64934 0.65475 0.65840 0.66252 0.66652 Beta virt. eigenvalues -- 0.67816 0.68185 0.69118 0.69499 0.70454 Beta virt. eigenvalues -- 0.70700 0.71462 0.73200 0.73729 0.73901 Beta virt. eigenvalues -- 0.75219 0.75434 0.76885 0.77132 0.77464 Beta virt. eigenvalues -- 0.78360 0.78493 0.78880 0.79741 0.80377 Beta virt. eigenvalues -- 0.80699 0.81227 0.81425 0.82160 0.82395 Beta virt. eigenvalues -- 0.83572 0.84383 0.84588 0.86006 0.86410 Beta virt. eigenvalues -- 0.86834 0.87716 0.88422 0.88615 0.89540 Beta virt. eigenvalues -- 0.89894 0.90209 0.90725 0.91015 0.92070 Beta virt. eigenvalues -- 0.92407 0.93240 0.93280 0.93917 0.94855 Beta virt. eigenvalues -- 0.95113 0.95603 0.96105 0.96527 0.96932 Beta virt. eigenvalues -- 0.97503 0.98281 0.98362 0.99446 0.99887 Beta virt. eigenvalues -- 1.00094 1.00625 1.01958 1.02164 1.02559 Beta virt. eigenvalues -- 1.04161 1.04832 1.05724 1.06520 1.07207 Beta virt. eigenvalues -- 1.07732 1.08142 1.08408 1.08613 1.09167 Beta virt. eigenvalues -- 1.10512 1.10655 1.11513 1.11897 1.11958 Beta virt. eigenvalues -- 1.13012 1.13122 1.13320 1.14135 1.14829 Beta virt. eigenvalues -- 1.15692 1.16006 1.17103 1.17299 1.17881 Beta virt. eigenvalues -- 1.18272 1.19856 1.20208 1.20778 1.21782 Beta virt. eigenvalues -- 1.22464 1.22798 1.24413 1.24687 1.25548 Beta virt. eigenvalues -- 1.25859 1.26918 1.27526 1.28701 1.29081 Beta virt. eigenvalues -- 1.30536 1.30947 1.31293 1.31588 1.32573 Beta virt. eigenvalues -- 1.33079 1.33315 1.33956 1.34596 1.35808 Beta virt. eigenvalues -- 1.36700 1.36895 1.37640 1.38130 1.38228 Beta virt. eigenvalues -- 1.39363 1.39995 1.41592 1.41738 1.42696 Beta virt. eigenvalues -- 1.43443 1.44840 1.45508 1.45895 1.46923 Beta virt. eigenvalues -- 1.47089 1.47633 1.48841 1.49587 1.50341 Beta virt. eigenvalues -- 1.50897 1.51822 1.52325 1.52510 1.53738 Beta virt. eigenvalues -- 1.54511 1.54683 1.54960 1.56063 1.56359 Beta virt. eigenvalues -- 1.57316 1.57445 1.58492 1.59466 1.60005 Beta virt. eigenvalues -- 1.60125 1.61065 1.61362 1.61911 1.62190 Beta virt. eigenvalues -- 1.63154 1.63496 1.64304 1.65009 1.65598 Beta virt. eigenvalues -- 1.66450 1.66925 1.67457 1.68335 1.68962 Beta virt. eigenvalues -- 1.69470 1.70342 1.70837 1.70909 1.71829 Beta virt. eigenvalues -- 1.72728 1.73256 1.74341 1.75229 1.76553 Beta virt. eigenvalues -- 1.77001 1.77817 1.78335 1.79340 1.79507 Beta virt. eigenvalues -- 1.80158 1.81141 1.81668 1.82609 1.83277 Beta virt. eigenvalues -- 1.83650 1.84304 1.85737 1.86336 1.87487 Beta virt. eigenvalues -- 1.87701 1.88227 1.88349 1.89519 1.90510 Beta virt. eigenvalues -- 1.91627 1.91966 1.93280 1.93893 1.95199 Beta virt. eigenvalues -- 1.95959 1.96979 1.97756 1.98111 1.99164 Beta virt. eigenvalues -- 2.00244 2.00953 2.01789 2.02143 2.03241 Beta virt. eigenvalues -- 2.03561 2.05166 2.06651 2.06878 2.07808 Beta virt. eigenvalues -- 2.09198 2.09583 2.11031 2.11372 2.11779 Beta virt. eigenvalues -- 2.12563 2.13239 2.14955 2.15373 2.16503 Beta virt. eigenvalues -- 2.18396 2.19461 2.19839 2.20744 2.22105 Beta virt. eigenvalues -- 2.22818 2.23763 2.24400 2.24472 2.25044 Beta virt. eigenvalues -- 2.26979 2.27830 2.28783 2.29987 2.30615 Beta virt. eigenvalues -- 2.32075 2.33711 2.34921 2.35408 2.36641 Beta virt. eigenvalues -- 2.37211 2.38008 2.39382 2.40706 2.40795 Beta virt. eigenvalues -- 2.42204 2.43766 2.45406 2.46105 2.48565 Beta virt. eigenvalues -- 2.49468 2.51392 2.52246 2.54122 2.55700 Beta virt. eigenvalues -- 2.56892 2.57298 2.58428 2.59338 2.60275 Beta virt. eigenvalues -- 2.63626 2.63688 2.64687 2.66535 2.68686 Beta virt. eigenvalues -- 2.71230 2.71368 2.72844 2.73972 2.77032 Beta virt. eigenvalues -- 2.78001 2.79640 2.82288 2.83023 2.83849 Beta virt. eigenvalues -- 2.87071 2.90837 2.91247 2.91798 2.93581 Beta virt. eigenvalues -- 2.96985 2.98855 3.00049 3.00556 3.03156 Beta virt. eigenvalues -- 3.03693 3.04683 3.06854 3.07350 3.09535 Beta virt. eigenvalues -- 3.10320 3.12775 3.15279 3.17093 3.20351 Beta virt. eigenvalues -- 3.21073 3.21510 3.22122 3.23960 3.25011 Beta virt. eigenvalues -- 3.26627 3.28920 3.29611 3.30738 3.32658 Beta virt. eigenvalues -- 3.35038 3.36481 3.36827 3.37323 3.39067 Beta virt. eigenvalues -- 3.41177 3.42032 3.42514 3.44179 3.44568 Beta virt. eigenvalues -- 3.45703 3.46220 3.47412 3.48874 3.50326 Beta virt. eigenvalues -- 3.51241 3.52173 3.52450 3.53858 3.55067 Beta virt. eigenvalues -- 3.56422 3.57155 3.58098 3.59075 3.59698 Beta virt. eigenvalues -- 3.60089 3.60900 3.62353 3.63576 3.64304 Beta virt. eigenvalues -- 3.65491 3.66002 3.67012 3.68651 3.69827 Beta virt. eigenvalues -- 3.70259 3.71861 3.73790 3.74184 3.74579 Beta virt. eigenvalues -- 3.76260 3.77122 3.78426 3.78684 3.79717 Beta virt. eigenvalues -- 3.81210 3.83111 3.84373 3.85080 3.86047 Beta virt. eigenvalues -- 3.87423 3.88237 3.88666 3.90259 3.90705 Beta virt. eigenvalues -- 3.92841 3.93740 3.94696 3.96453 3.97290 Beta virt. eigenvalues -- 3.98289 3.98846 3.99652 4.01472 4.02411 Beta virt. eigenvalues -- 4.04219 4.04901 4.05020 4.06953 4.07936 Beta virt. eigenvalues -- 4.08747 4.09730 4.10867 4.11412 4.11860 Beta virt. eigenvalues -- 4.12492 4.13398 4.15747 4.16903 4.18110 Beta virt. eigenvalues -- 4.18756 4.20291 4.20373 4.23102 4.23412 Beta virt. eigenvalues -- 4.24917 4.26152 4.27158 4.29809 4.32179 Beta virt. eigenvalues -- 4.33756 4.34879 4.36273 4.38067 4.39241 Beta virt. eigenvalues -- 4.42110 4.43023 4.43892 4.45480 4.47388 Beta virt. eigenvalues -- 4.47795 4.49037 4.51042 4.52973 4.54350 Beta virt. eigenvalues -- 4.54928 4.56249 4.56455 4.57053 4.57322 Beta virt. eigenvalues -- 4.59198 4.60413 4.61137 4.61667 4.63097 Beta virt. eigenvalues -- 4.64990 4.65287 4.66603 4.68465 4.69765 Beta virt. eigenvalues -- 4.72220 4.73203 4.74445 4.75784 4.78715 Beta virt. eigenvalues -- 4.79870 4.81190 4.82436 4.83483 4.84708 Beta virt. eigenvalues -- 4.85060 4.86032 4.88328 4.89442 4.91648 Beta virt. eigenvalues -- 4.93006 4.95227 4.95867 4.96220 4.97870 Beta virt. eigenvalues -- 5.00139 5.02357 5.04157 5.04789 5.06335 Beta virt. eigenvalues -- 5.07117 5.07685 5.10274 5.10903 5.13192 Beta virt. eigenvalues -- 5.14020 5.14291 5.15397 5.16879 5.18849 Beta virt. eigenvalues -- 5.19879 5.21794 5.22917 5.24350 5.25585 Beta virt. eigenvalues -- 5.26624 5.28213 5.28840 5.29476 5.33044 Beta virt. eigenvalues -- 5.33346 5.34354 5.35204 5.36968 5.38797 Beta virt. eigenvalues -- 5.39698 5.41577 5.44278 5.45237 5.49393 Beta virt. eigenvalues -- 5.49961 5.54407 5.55991 5.57395 5.58662 Beta virt. eigenvalues -- 5.61125 5.62162 5.65289 5.67761 5.68586 Beta virt. eigenvalues -- 5.69343 5.72154 5.77288 5.79163 5.83080 Beta virt. eigenvalues -- 5.85027 5.86298 5.87538 5.90048 5.91608 Beta virt. eigenvalues -- 5.93236 5.94362 5.96374 5.99170 6.03227 Beta virt. eigenvalues -- 6.05254 6.06450 6.07729 6.09615 6.11628 Beta virt. eigenvalues -- 6.16223 6.20498 6.26149 6.30664 6.34905 Beta virt. eigenvalues -- 6.37591 6.41654 6.42749 6.47954 6.49836 Beta virt. eigenvalues -- 6.52286 6.54058 6.56552 6.57432 6.60388 Beta virt. eigenvalues -- 6.61020 6.62345 6.65132 6.67373 6.69849 Beta virt. eigenvalues -- 6.71340 6.74340 6.75261 6.78866 6.80873 Beta virt. eigenvalues -- 6.83829 6.84749 6.90432 6.99482 7.00429 Beta virt. eigenvalues -- 7.02902 7.05649 7.08390 7.09603 7.10520 Beta virt. eigenvalues -- 7.13386 7.15553 7.16679 7.18779 7.20701 Beta virt. eigenvalues -- 7.23339 7.24191 7.30670 7.31909 7.43248 Beta virt. eigenvalues -- 7.46900 7.47817 7.51109 7.54781 7.59938 Beta virt. eigenvalues -- 7.74876 7.81071 7.86136 7.99849 8.03862 Beta virt. eigenvalues -- 8.21081 8.43267 8.56900 8.79059 14.51563 Beta virt. eigenvalues -- 15.02103 15.69226 16.19544 17.50383 17.81538 Beta virt. eigenvalues -- 17.93182 18.19184 18.71189 19.78204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.065080 0.426966 0.473470 0.426826 -0.646122 0.046128 2 H 0.426966 0.381540 0.006423 -0.006387 0.018440 -0.024000 3 H 0.473470 0.006423 0.378777 -0.007226 -0.091636 -0.034319 4 H 0.426826 -0.006387 -0.007226 0.427495 -0.035522 -0.008327 5 C -0.646122 0.018440 -0.091636 -0.035522 7.009694 -0.509017 6 C 0.046128 -0.024000 -0.034319 -0.008327 -0.509017 6.731273 7 H 0.025256 -0.015180 0.011007 -0.006949 -0.231906 0.071277 8 H -0.142621 -0.003187 -0.036709 -0.003811 -0.109564 0.477595 9 C -0.044537 0.006211 0.001501 -0.005364 0.226032 -0.179502 10 H 0.005671 0.000903 0.001417 -0.001391 -0.006830 -0.123961 11 C -0.011588 -0.001128 -0.000133 0.001219 -0.039187 0.165359 12 H -0.000731 -0.000159 -0.000197 0.000290 0.001312 0.000070 13 H 0.001169 0.000096 0.000024 0.000000 -0.005817 0.001474 14 H -0.000477 0.000013 0.000398 -0.000087 0.012225 -0.023098 15 C -0.093997 -0.014115 0.010044 -0.009495 -0.818860 -0.115737 16 H 0.018301 0.002338 0.001699 -0.000904 -0.078539 -0.045606 17 H -0.031358 -0.006399 -0.003358 0.004439 -0.032248 0.011990 18 H -0.041049 -0.004350 -0.001018 -0.018618 -0.144414 0.026818 19 O 0.017309 -0.012786 0.009813 -0.016276 -0.467048 0.111218 20 O 0.009341 -0.003393 0.008519 0.010964 -0.042157 -0.097179 21 H 0.010505 -0.001691 0.001300 0.001131 -0.003965 0.002934 22 O 0.017202 0.001282 0.000920 0.002021 -0.035094 0.002112 23 O 0.002539 -0.000512 -0.000169 -0.000029 0.036740 -0.045425 7 8 9 10 11 12 1 C 0.025256 -0.142621 -0.044537 0.005671 -0.011588 -0.000731 2 H -0.015180 -0.003187 0.006211 0.000903 -0.001128 -0.000159 3 H 0.011007 -0.036709 0.001501 0.001417 -0.000133 -0.000197 4 H -0.006949 -0.003811 -0.005364 -0.001391 0.001219 0.000290 5 C -0.231906 -0.109564 0.226032 -0.006830 -0.039187 0.001312 6 C 0.071277 0.477595 -0.179502 -0.123961 0.165359 0.000070 7 H 0.830176 -0.192347 -0.100741 0.046898 -0.042734 -0.011886 8 H -0.192347 0.819296 -0.019552 -0.006853 -0.050759 0.002529 9 C -0.100741 -0.019552 6.231275 0.280654 -0.504188 -0.005707 10 H 0.046898 -0.006853 0.280654 0.618491 -0.156465 -0.005531 11 C -0.042734 -0.050759 -0.504188 -0.156465 6.605881 0.414989 12 H -0.011886 0.002529 -0.005707 -0.005531 0.414989 0.361786 13 H -0.000591 -0.001566 -0.012258 -0.016584 0.424680 -0.008648 14 H 0.007131 -0.031822 -0.046650 0.002952 0.419109 -0.001626 15 C 0.040845 0.033758 -0.068539 0.020735 -0.012016 0.001777 16 H 0.005138 -0.002544 0.006815 -0.038976 -0.005009 0.000907 17 H -0.023192 0.014189 -0.010489 -0.005506 0.002818 0.000517 18 H 0.008478 0.003803 0.003745 0.007681 -0.001317 -0.000342 19 O -0.002072 0.032669 0.072056 -0.005502 0.002653 -0.000046 20 O 0.027072 -0.047197 0.004647 0.005786 0.003057 0.000200 21 H 0.015757 -0.019118 -0.004619 0.005427 0.001983 -0.001273 22 O -0.012037 0.003416 -0.307428 0.074203 0.021781 -0.005184 23 O 0.020598 -0.033850 -0.053284 -0.017247 0.015332 -0.001999 13 14 15 16 17 18 1 C 0.001169 -0.000477 -0.093997 0.018301 -0.031358 -0.041049 2 H 0.000096 0.000013 -0.014115 0.002338 -0.006399 -0.004350 3 H 0.000024 0.000398 0.010044 0.001699 -0.003358 -0.001018 4 H 0.000000 -0.000087 -0.009495 -0.000904 0.004439 -0.018618 5 C -0.005817 0.012225 -0.818860 -0.078539 -0.032248 -0.144414 6 C 0.001474 -0.023098 -0.115737 -0.045606 0.011990 0.026818 7 H -0.000591 0.007131 0.040845 0.005138 -0.023192 0.008478 8 H -0.001566 -0.031822 0.033758 -0.002544 0.014189 0.003803 9 C -0.012258 -0.046650 -0.068539 0.006815 -0.010489 0.003745 10 H -0.016584 0.002952 0.020735 -0.038976 -0.005506 0.007681 11 C 0.424680 0.419109 -0.012016 -0.005009 0.002818 -0.001317 12 H -0.008648 -0.001626 0.001777 0.000907 0.000517 -0.000342 13 H 0.395492 -0.009077 -0.000525 -0.000240 0.000003 -0.000019 14 H -0.009077 0.383335 -0.003402 -0.001206 -0.000480 -0.000009 15 C -0.000525 -0.003402 6.902750 0.387770 0.426660 0.504666 16 H -0.000240 -0.001206 0.387770 0.464926 -0.038972 -0.009142 17 H 0.000003 -0.000480 0.426660 -0.038972 0.415211 0.000516 18 H -0.000019 -0.000009 0.504666 -0.009142 0.000516 0.424639 19 O 0.001168 -0.000392 0.077537 0.031945 -0.009721 0.032683 20 O -0.000390 0.000867 0.022612 -0.004140 0.001373 -0.004205 21 H 0.000701 0.001798 0.005664 -0.000447 -0.000489 0.000426 22 O -0.019656 0.012153 0.024623 0.010749 0.001830 -0.001725 23 O 0.006959 0.018466 -0.004711 -0.001477 0.000815 -0.000273 19 20 21 22 23 1 C 0.017309 0.009341 0.010505 0.017202 0.002539 2 H -0.012786 -0.003393 -0.001691 0.001282 -0.000512 3 H 0.009813 0.008519 0.001300 0.000920 -0.000169 4 H -0.016276 0.010964 0.001131 0.002021 -0.000029 5 C -0.467048 -0.042157 -0.003965 -0.035094 0.036740 6 C 0.111218 -0.097179 0.002934 0.002112 -0.045425 7 H -0.002072 0.027072 0.015757 -0.012037 0.020598 8 H 0.032669 -0.047197 -0.019118 0.003416 -0.033850 9 C 0.072056 0.004647 -0.004619 -0.307428 -0.053284 10 H -0.005502 0.005786 0.005427 0.074203 -0.017247 11 C 0.002653 0.003057 0.001983 0.021781 0.015332 12 H -0.000046 0.000200 -0.001273 -0.005184 -0.001999 13 H 0.001168 -0.000390 0.000701 -0.019656 0.006959 14 H -0.000392 0.000867 0.001798 0.012153 0.018466 15 C 0.077537 0.022612 0.005664 0.024623 -0.004711 16 H 0.031945 -0.004140 -0.000447 0.010749 -0.001477 17 H -0.009721 0.001373 -0.000489 0.001830 0.000815 18 H 0.032683 -0.004205 0.000426 -0.001725 -0.000273 19 O 8.878965 -0.338576 0.017931 -0.025067 0.048164 20 O -0.338576 9.096560 0.041488 0.054681 -0.251159 21 H 0.017931 0.041488 0.503215 0.029346 0.046747 22 O -0.025067 0.054681 0.029346 8.847604 -0.319521 23 O 0.048164 -0.251159 0.046747 -0.319521 8.997327 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006280 0.002961 -0.001883 0.002476 0.008360 0.012796 2 H 0.002961 -0.000265 -0.000428 -0.002832 0.003442 -0.001682 3 H -0.001883 -0.000428 0.002006 0.003322 -0.008877 0.003051 4 H 0.002476 -0.002832 0.003322 0.007678 -0.016726 0.000799 5 C 0.008360 0.003442 -0.008877 -0.016726 0.035095 -0.000494 6 C 0.012796 -0.001682 0.003051 0.000799 -0.000494 0.001103 7 H -0.002788 0.000978 -0.000678 -0.000527 0.002038 0.004541 8 H 0.001605 -0.000663 0.000797 0.000217 -0.001365 -0.003657 9 C 0.000427 0.000572 -0.001060 -0.000080 0.002015 0.002896 10 H -0.000397 0.000052 0.000028 -0.000075 -0.015555 0.007528 11 C 0.000667 -0.000018 0.000047 0.000160 0.002806 0.004236 12 H 0.000011 -0.000001 0.000015 -0.000013 -0.000297 -0.001305 13 H 0.000059 -0.000002 -0.000022 0.000030 0.002191 -0.000693 14 H 0.000030 0.000008 -0.000066 0.000004 0.000476 0.001049 15 C 0.001308 -0.001301 0.002412 0.003908 -0.023540 -0.004505 16 H 0.000325 -0.000253 0.000266 0.000308 0.000336 0.000080 17 H 0.000422 -0.000657 0.000313 0.000307 -0.000041 -0.002405 18 H 0.000208 0.000635 -0.000233 -0.001378 0.002227 0.000337 19 O -0.009141 -0.001342 0.002560 0.008473 -0.014938 -0.001382 20 O -0.003494 0.001002 -0.002425 -0.004426 0.025003 -0.008769 21 H -0.000690 0.000115 -0.000401 -0.000119 -0.003992 0.000980 22 O 0.000776 -0.000321 0.000759 0.000386 -0.010439 -0.004657 23 O -0.001187 0.000177 -0.001188 -0.000447 0.012467 0.000849 7 8 9 10 11 12 1 C -0.002788 0.001605 0.000427 -0.000397 0.000667 0.000011 2 H 0.000978 -0.000663 0.000572 0.000052 -0.000018 -0.000001 3 H -0.000678 0.000797 -0.001060 0.000028 0.000047 0.000015 4 H -0.000527 0.000217 -0.000080 -0.000075 0.000160 -0.000013 5 C 0.002038 -0.001365 0.002015 -0.015555 0.002806 -0.000297 6 C 0.004541 -0.003657 0.002896 0.007528 0.004236 -0.001305 7 H -0.012332 0.005862 0.002888 0.000960 -0.002916 0.000981 8 H 0.005862 -0.002607 -0.004102 0.001513 0.001747 -0.000326 9 C 0.002888 -0.004102 -0.009846 -0.007576 0.006942 -0.000887 10 H 0.000960 0.001513 -0.007576 0.014184 -0.008270 0.002681 11 C -0.002916 0.001747 0.006942 -0.008270 0.007711 0.000937 12 H 0.000981 -0.000326 -0.000887 0.002681 0.000937 -0.000020 13 H -0.000552 -0.000341 -0.006910 -0.004908 0.005218 -0.002344 14 H -0.000909 0.000394 0.002454 -0.001552 -0.002254 -0.000087 15 C -0.000291 0.000797 -0.004363 0.006306 0.000089 0.000289 16 H -0.000423 0.000271 -0.000063 0.001925 0.000671 -0.000026 17 H 0.001092 -0.000342 0.000112 0.000220 0.000169 -0.000017 18 H 0.000072 0.000037 -0.000467 -0.000107 -0.000108 0.000004 19 O -0.000043 0.000158 0.001185 -0.003704 0.000316 -0.000208 20 O 0.000647 0.001777 -0.004217 0.004340 -0.001814 0.000154 21 H -0.001636 0.001970 0.002261 -0.000599 0.000000 0.000095 22 O -0.000176 0.001726 -0.010248 0.004081 -0.004260 -0.000924 23 O 0.000429 -0.001456 0.018809 0.001612 -0.006030 0.001122 13 14 15 16 17 18 1 C 0.000059 0.000030 0.001308 0.000325 0.000422 0.000208 2 H -0.000002 0.000008 -0.001301 -0.000253 -0.000657 0.000635 3 H -0.000022 -0.000066 0.002412 0.000266 0.000313 -0.000233 4 H 0.000030 0.000004 0.003908 0.000308 0.000307 -0.001378 5 C 0.002191 0.000476 -0.023540 0.000336 -0.000041 0.002227 6 C -0.000693 0.001049 -0.004505 0.000080 -0.002405 0.000337 7 H -0.000552 -0.000909 -0.000291 -0.000423 0.001092 0.000072 8 H -0.000341 0.000394 0.000797 0.000271 -0.000342 0.000037 9 C -0.006910 0.002454 -0.004363 -0.000063 0.000112 -0.000467 10 H -0.004908 -0.001552 0.006306 0.001925 0.000220 -0.000107 11 C 0.005218 -0.002254 0.000089 0.000671 0.000169 -0.000108 12 H -0.002344 -0.000087 0.000289 -0.000026 -0.000017 0.000004 13 H 0.007395 0.001274 -0.000797 -0.000050 -0.000043 -0.000021 14 H 0.001274 0.000357 -0.000227 0.000022 0.000020 -0.000011 15 C -0.000797 -0.000227 0.012606 0.000948 0.000249 -0.002122 16 H -0.000050 0.000022 0.000948 -0.004213 0.000739 0.000423 17 H -0.000043 0.000020 0.000249 0.000739 -0.000282 0.000086 18 H -0.000021 -0.000011 -0.002122 0.000423 0.000086 0.000845 19 O 0.000388 0.000127 0.005258 -0.000940 0.000285 -0.000815 20 O -0.000665 -0.000443 0.003992 0.000417 -0.000279 0.000343 21 H -0.000022 0.000028 -0.000743 -0.000051 0.000158 -0.000026 22 O 0.006617 0.000728 0.004955 -0.001074 -0.000125 -0.000051 23 O -0.004711 -0.002464 -0.004335 -0.000692 -0.000131 0.000123 19 20 21 22 23 1 C -0.009141 -0.003494 -0.000690 0.000776 -0.001187 2 H -0.001342 0.001002 0.000115 -0.000321 0.000177 3 H 0.002560 -0.002425 -0.000401 0.000759 -0.001188 4 H 0.008473 -0.004426 -0.000119 0.000386 -0.000447 5 C -0.014938 0.025003 -0.003992 -0.010439 0.012467 6 C -0.001382 -0.008769 0.000980 -0.004657 0.000849 7 H -0.000043 0.000647 -0.001636 -0.000176 0.000429 8 H 0.000158 0.001777 0.001970 0.001726 -0.001456 9 C 0.001185 -0.004217 0.002261 -0.010248 0.018809 10 H -0.003704 0.004340 -0.000599 0.004081 0.001612 11 C 0.000316 -0.001814 0.000000 -0.004260 -0.006030 12 H -0.000208 0.000154 0.000095 -0.000924 0.001122 13 H 0.000388 -0.000665 -0.000022 0.006617 -0.004711 14 H 0.000127 -0.000443 0.000028 0.000728 -0.002464 15 C 0.005258 0.003992 -0.000743 0.004955 -0.004335 16 H -0.000940 0.000417 -0.000051 -0.001074 -0.000692 17 H 0.000285 -0.000279 0.000158 -0.000125 -0.000131 18 H -0.000815 0.000343 -0.000026 -0.000051 0.000123 19 O 0.311157 -0.089379 -0.003881 -0.029532 0.022475 20 O -0.089379 0.433308 0.031740 0.025311 -0.080131 21 H -0.003881 0.031740 -0.129626 -0.005541 0.031172 22 O -0.029532 0.025311 -0.005541 0.303400 -0.084572 23 O 0.022475 -0.080131 0.031172 -0.084572 0.433349 Mulliken charges and spin densities: 1 2 1 C -1.533284 0.006571 2 H 0.249073 0.000178 3 H 0.269452 -0.001684 4 H 0.246000 0.001447 5 C 1.993482 0.000191 6 C -0.442075 0.010695 7 H 0.530002 -0.002784 8 H 0.314244 0.004011 9 C 0.529922 -0.009256 10 H 0.314030 0.002689 11 C -1.254336 0.006046 12 H 0.258950 -0.000167 13 H 0.243604 0.001093 14 H 0.259879 -0.001041 15 C -1.318044 0.000893 16 H 0.296613 -0.001054 17 H 0.281851 -0.000148 18 H 0.213027 -0.000001 19 O -0.456623 0.197077 20 O -0.498773 0.331993 21 H 0.345248 -0.078808 22 O -0.378211 0.196820 23 O -0.464029 0.335241 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.768759 0.006511 5 C 1.993482 0.000191 6 C 0.402171 0.011923 9 C 0.843952 -0.006567 11 C -0.491903 0.005930 15 C -0.526554 -0.000310 19 O -0.456623 0.197077 20 O -0.153526 0.253185 22 O -0.378211 0.196820 23 O -0.464029 0.335241 APT charges: 1 1 C 0.000349 2 H -0.005526 3 H 0.016498 4 H 0.004413 5 C 0.387014 6 C -0.083821 7 H 0.037604 8 H 0.009751 9 C 0.349855 10 H -0.023095 11 C 0.021835 12 H -0.005669 13 H 0.003940 14 H 0.014673 15 C -0.008488 16 H 0.009234 17 H 0.004385 18 H 0.011598 19 O -0.290394 20 O 0.098080 21 H -0.386367 22 O -0.234251 23 O 0.068383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015734 5 C 0.387014 6 C -0.036466 9 C 0.326760 11 C 0.034779 15 C 0.016728 19 O -0.290394 20 O -0.288287 22 O -0.234251 23 O 0.068383 Electronic spatial extent (au): = 1470.3381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7170 Y= -4.4277 Z= -0.9873 Tot= 4.5927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1272 YY= -63.4839 ZZ= -61.2470 XY= 0.9421 XZ= 0.6885 YZ= -1.4719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4921 YY= -1.8645 ZZ= 0.3724 XY= 0.9421 XZ= 0.6885 YZ= -1.4719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0881 YYY= 5.0435 ZZZ= 3.2198 XYY= -3.1090 XXY= -5.0839 XXZ= 0.9695 XZZ= -0.8603 YZZ= 3.5237 YYZ= -0.6958 XYZ= 1.3291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1051.1923 YYYY= -525.7330 ZZZZ= -290.3842 XXXY= 13.4183 XXXZ= 0.5707 YYYX= -7.9283 YYYZ= 3.1657 ZZZX= -1.1443 ZZZY= -4.6754 XXYY= -277.8886 XXZZ= -228.0047 YYZZ= -134.3443 XXYZ= -3.2049 YYXZ= -0.7942 ZZXY= -0.5677 N-N= 6.318220516392D+02 E-N=-2.521347185562D+03 KE= 5.340647487005D+02 Exact polarizability: 138.867 3.802 96.561 -2.280 -3.608 83.320 Approx polarizability: 126.958 1.843 110.074 -1.476 -7.735 98.912 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00587 6.59816 2.35439 2.20091 2 H(1) -0.00030 -1.35137 -0.48220 -0.45077 3 H(1) -0.00021 -0.93264 -0.33279 -0.31109 4 H(1) -0.00021 -0.93453 -0.33346 -0.31172 5 C(13) -0.00683 -7.67949 -2.74023 -2.56160 6 C(13) -0.00343 -3.85338 -1.37498 -1.28535 7 H(1) -0.00065 -2.90910 -1.03804 -0.97037 8 H(1) -0.00031 -1.37027 -0.48895 -0.45707 9 C(13) -0.00723 -8.12824 -2.90036 -2.71129 10 H(1) -0.00019 -0.84121 -0.30017 -0.28060 11 C(13) 0.00612 6.88203 2.45568 2.29560 12 H(1) -0.00032 -1.42507 -0.50850 -0.47535 13 H(1) -0.00023 -1.02390 -0.36535 -0.34154 14 H(1) -0.00017 -0.76658 -0.27354 -0.25571 15 C(13) -0.00081 -0.90579 -0.32321 -0.30214 16 H(1) -0.00008 -0.34388 -0.12270 -0.11471 17 H(1) -0.00027 -1.22114 -0.43573 -0.40733 18 H(1) -0.00007 -0.29162 -0.10406 -0.09728 19 O(17) 0.03023 -18.32247 -6.53791 -6.11172 20 O(17) -0.00857 5.19305 1.85301 1.73221 21 H(1) -0.02525 -112.87614 -40.27701 -37.65143 22 O(17) 0.03069 -18.60546 -6.63889 -6.20611 23 O(17) -0.00755 4.57507 1.63250 1.52608 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000990 -0.007569 0.006579 2 Atom -0.000764 0.001724 -0.000960 3 Atom -0.000911 -0.001276 0.002187 4 Atom 0.004580 -0.001910 -0.002670 5 Atom -0.000006 0.006370 -0.006363 6 Atom 0.024377 -0.006267 -0.018111 7 Atom -0.001695 0.004388 -0.002693 8 Atom -0.002644 0.000286 0.002358 9 Atom -0.001287 0.007950 -0.006663 10 Atom -0.003767 0.009561 -0.005794 11 Atom 0.004839 -0.004619 -0.000220 12 Atom -0.001493 0.003065 -0.001572 13 Atom 0.002340 0.000801 -0.003141 14 Atom -0.001613 0.001145 0.000468 15 Atom -0.001213 0.004249 -0.003037 16 Atom -0.001704 0.002669 -0.000966 17 Atom -0.000767 0.002644 -0.001877 18 Atom 0.000323 0.001193 -0.001516 19 Atom 0.929145 -0.467010 -0.462135 20 Atom 1.296803 -0.659303 -0.637501 21 Atom 0.168721 -0.080113 -0.088608 22 Atom 1.037683 -0.488167 -0.549516 23 Atom 1.508765 -0.744710 -0.764055 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002851 -0.015924 0.001366 2 Atom -0.002266 -0.001825 0.002373 3 Atom -0.003691 -0.004661 0.003276 4 Atom -0.003132 -0.002078 0.001317 5 Atom -0.003140 -0.002168 0.004341 6 Atom 0.005740 -0.005781 0.005216 7 Atom -0.000683 -0.000745 0.003717 8 Atom 0.000204 -0.000462 0.005885 9 Atom 0.001370 -0.000902 0.005307 10 Atom -0.000236 -0.000231 -0.002816 11 Atom 0.007111 0.015005 0.006008 12 Atom 0.001588 0.000999 0.002438 13 Atom 0.004807 0.000337 0.000894 14 Atom 0.003816 0.003884 0.003649 15 Atom -0.003161 0.001423 -0.002648 16 Atom -0.001663 0.001289 -0.004730 17 Atom -0.001794 0.000269 -0.000923 18 Atom -0.003485 0.002032 -0.002673 19 Atom 0.275838 -0.360411 -0.045337 20 Atom 0.459721 -0.493513 -0.096870 21 Atom 0.040313 -0.029318 -0.012980 22 Atom 0.230011 0.018049 0.024727 23 Atom 0.249419 0.005922 0.012745 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0127 -1.708 -0.610 -0.570 0.7544 0.2568 0.6040 1 C(13) Bbb -0.0075 -1.009 -0.360 -0.337 -0.1326 0.9609 -0.2429 Bcc 0.0203 2.717 0.970 0.906 -0.6428 0.1031 0.7590 Baa -0.0027 -1.444 -0.515 -0.482 0.6112 -0.1073 0.7841 2 H(1) Bbb -0.0019 -1.034 -0.369 -0.345 0.6359 0.6564 -0.4059 Bcc 0.0046 2.479 0.884 0.827 -0.4712 0.7467 0.4695 Baa -0.0050 -2.679 -0.956 -0.893 0.7919 0.5520 0.2612 3 H(1) Bbb -0.0030 -1.621 -0.579 -0.541 -0.2631 0.6943 -0.6699 Bcc 0.0081 4.300 1.534 1.434 -0.5511 0.4618 0.6950 Baa -0.0037 -1.962 -0.700 -0.654 -0.0702 -0.6734 0.7360 4 H(1) Bbb -0.0028 -1.499 -0.535 -0.500 0.4468 0.6384 0.6267 Bcc 0.0065 3.461 1.235 1.154 0.8919 -0.3729 -0.2560 Baa -0.0079 -1.059 -0.378 -0.353 0.1608 -0.2549 0.9535 5 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 0.9144 0.4021 -0.0467 Bcc 0.0092 1.230 0.439 0.410 -0.3715 0.8794 0.2977 Baa -0.0213 -2.859 -1.020 -0.954 0.1628 -0.3781 0.9113 6 C(13) Bbb -0.0046 -0.622 -0.222 -0.208 -0.1014 0.9123 0.3967 Bcc 0.0259 3.482 1.242 1.161 0.9814 0.1570 -0.1102 Baa -0.0044 -2.323 -0.829 -0.775 0.1594 -0.3757 0.9129 7 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 0.9802 0.1706 -0.1009 Bcc 0.0061 3.250 1.160 1.084 -0.1178 0.9109 0.3955 Baa -0.0048 -2.535 -0.905 -0.846 -0.2104 0.7463 -0.6315 8 H(1) Bbb -0.0026 -1.361 -0.486 -0.454 0.9774 0.1754 -0.1183 Bcc 0.0073 3.896 1.390 1.300 -0.0224 0.6421 0.7663 Baa -0.0086 -1.156 -0.412 -0.386 0.1736 -0.3135 0.9336 9 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.9804 -0.0345 -0.1939 Bcc 0.0098 1.311 0.468 0.437 0.0930 0.9490 0.3014 Baa -0.0063 -3.373 -1.204 -1.125 0.1048 0.1751 0.9790 10 H(1) Bbb -0.0037 -1.996 -0.712 -0.666 0.9944 -0.0047 -0.1056 Bcc 0.0101 5.370 1.916 1.791 -0.0139 0.9845 -0.1746 Baa -0.0129 -1.732 -0.618 -0.578 -0.6458 0.0007 0.7635 11 C(13) Bbb -0.0080 -1.075 -0.384 -0.359 -0.2611 0.9395 -0.2217 Bcc 0.0209 2.807 1.002 0.936 0.7175 0.3425 0.6066 Baa -0.0027 -1.459 -0.520 -0.487 -0.3655 -0.2740 0.8896 12 H(1) Bbb -0.0019 -1.033 -0.369 -0.345 0.8850 -0.3985 0.2409 Bcc 0.0047 2.491 0.889 0.831 0.2885 0.8753 0.3881 Baa -0.0037 -1.984 -0.708 -0.662 0.4372 -0.5980 0.6717 13 H(1) Bbb -0.0028 -1.491 -0.532 -0.497 -0.4880 0.4696 0.7358 Bcc 0.0065 3.474 1.240 1.159 0.7554 0.6495 0.0865 Baa -0.0048 -2.580 -0.921 -0.861 0.8561 -0.2822 -0.4329 14 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 -0.1047 0.7256 -0.6801 Bcc 0.0077 4.088 1.459 1.364 0.5060 0.6276 0.5917 Baa -0.0040 -0.536 -0.191 -0.179 -0.2457 0.2098 0.9464 15 C(13) Bbb -0.0026 -0.353 -0.126 -0.118 0.8816 0.4542 0.1282 Bcc 0.0066 0.889 0.317 0.297 -0.4029 0.8659 -0.2966 Baa -0.0042 -2.253 -0.804 -0.751 -0.0577 0.5554 0.8296 16 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.9667 0.2385 -0.0925 Bcc 0.0065 3.446 1.230 1.150 -0.2492 0.7966 -0.5507 Baa -0.0021 -1.104 -0.394 -0.368 0.1280 0.2374 0.9629 17 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 0.9141 0.3485 -0.2074 Bcc 0.0036 1.910 0.682 0.637 -0.3848 0.9068 -0.1724 Baa -0.0032 -1.691 -0.603 -0.564 0.1180 0.5857 0.8019 18 H(1) Bbb -0.0026 -1.405 -0.501 -0.469 0.7967 0.4262 -0.4285 Bcc 0.0058 3.096 1.105 1.033 -0.5927 0.6894 -0.4164 Baa -0.5602 40.538 14.465 13.522 0.2870 -0.4340 0.8540 19 O(17) Bbb -0.5074 36.713 13.100 12.246 -0.0525 0.8830 0.4664 Bcc 1.0676 -77.251 -27.565 -25.768 0.9565 0.1787 -0.2306 Baa -0.7716 55.830 19.921 18.623 -0.3067 0.7483 -0.5883 20 O(17) Bbb -0.7452 53.925 19.242 17.987 0.0460 0.6290 0.7761 Bcc 1.5168 -109.754 -39.163 -36.610 0.9507 0.2110 -0.2273 Baa -0.0980 -52.298 -18.661 -17.445 0.0004 0.5863 0.8101 21 H(1) Bbb -0.0807 -43.040 -15.358 -14.356 -0.1960 0.7944 -0.5749 Bcc 0.1787 95.337 34.019 31.801 0.9806 0.1585 -0.1153 Baa -0.5618 40.651 14.505 13.560 0.0589 -0.4782 0.8763 22 O(17) Bbb -0.5101 36.910 13.170 12.312 -0.1343 0.8660 0.4816 Bcc 1.0719 -77.561 -27.676 -25.872 0.9892 0.1461 0.0132 Baa -0.7807 56.490 20.157 18.843 -0.0862 0.8055 -0.5864 23 O(17) Bbb -0.7554 54.658 19.503 18.232 -0.0663 0.5826 0.8100 Bcc 1.5361 -111.149 -39.661 -37.075 0.9941 0.1087 0.0032 --------------------------------------------------------------------------------- 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 ----2022.3974 -6.9561 -2.1189 -0.0010 -0.0007 0.0002 Low frequencies --- 9.0818 77.3653 153.3150 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.3738053 6.7243272 3.6602293 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 -- -2022.3970 77.3487 153.3144 Red. masses -- 1.1229 5.0932 2.0971 Frc consts -- 2.7059 0.0180 0.0290 IR Inten -- 3322.9622 0.1525 0.1597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.12 -0.06 -0.06 0.04 -0.04 2 1 0.01 0.00 -0.01 -0.08 0.17 -0.17 -0.09 0.08 -0.13 3 1 0.00 0.00 0.00 -0.14 0.20 0.03 -0.12 0.11 0.03 4 1 -0.01 0.00 0.00 -0.05 0.09 -0.08 -0.02 0.01 -0.09 5 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.03 6 6 0.00 0.00 0.00 -0.04 0.00 0.04 0.01 -0.12 0.09 7 1 -0.02 0.00 0.00 -0.06 -0.01 0.06 0.01 -0.17 0.23 8 1 0.00 0.00 0.00 -0.05 -0.02 0.03 0.04 -0.23 0.00 9 6 0.00 -0.01 0.00 -0.01 0.04 0.07 -0.04 0.00 0.02 10 1 0.00 0.01 0.01 0.05 0.18 0.16 -0.17 -0.01 0.04 11 6 0.00 0.00 0.00 -0.01 -0.15 0.16 -0.01 0.13 -0.10 12 1 0.01 0.00 0.01 0.03 -0.21 0.32 -0.07 0.12 -0.10 13 1 -0.01 0.00 0.00 0.01 -0.08 0.17 -0.08 0.21 -0.19 14 1 0.00 0.00 0.00 -0.07 -0.30 0.04 0.15 0.16 -0.11 15 6 0.00 0.00 0.00 0.09 -0.12 -0.11 0.17 0.02 0.02 16 1 0.00 0.00 0.00 0.13 -0.25 -0.06 0.07 -0.28 -0.05 17 1 0.00 0.00 0.00 0.13 -0.08 -0.22 0.54 0.07 -0.04 18 1 0.00 0.00 0.00 0.09 -0.11 -0.12 0.03 0.31 0.12 19 8 0.01 -0.03 0.02 -0.04 -0.08 0.13 -0.04 -0.03 0.02 20 8 -0.04 0.02 -0.02 0.11 0.03 0.18 -0.02 -0.05 -0.02 21 1 0.97 0.17 -0.11 0.09 0.03 -0.05 -0.02 -0.02 -0.02 22 8 -0.01 0.03 -0.02 -0.09 0.13 -0.12 -0.01 0.01 0.01 23 8 -0.02 -0.03 0.03 0.06 0.02 -0.27 -0.01 0.00 -0.01 4 5 6 A A A Frequencies -- 193.6683 208.8865 218.1608 Red. masses -- 3.4728 1.1133 1.0540 Frc consts -- 0.0767 0.0286 0.0296 IR Inten -- 0.5332 0.0054 0.1526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 -0.12 -0.03 0.01 -0.03 0.01 0.00 0.00 2 1 -0.36 -0.18 -0.18 0.25 -0.08 0.29 -0.01 0.00 -0.02 3 1 -0.06 -0.08 -0.06 -0.23 -0.31 -0.25 0.03 0.02 0.02 4 1 0.05 -0.39 -0.24 -0.13 0.43 -0.13 0.02 -0.04 0.01 5 6 0.03 0.02 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 -0.02 0.08 0.09 0.00 -0.02 0.03 0.00 0.01 -0.01 7 1 -0.03 0.10 0.04 0.01 -0.03 0.04 -0.01 0.02 -0.03 8 1 -0.02 0.11 0.10 -0.01 -0.04 0.02 0.00 0.03 0.01 9 6 -0.05 0.01 0.03 -0.01 -0.01 0.01 0.00 0.01 0.00 10 1 -0.07 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.01 0.00 11 6 0.08 -0.11 -0.13 0.01 0.03 -0.04 0.02 -0.02 -0.02 12 1 0.27 -0.08 -0.18 -0.02 0.02 -0.02 -0.17 -0.24 0.49 13 1 -0.02 -0.27 -0.25 -0.03 0.08 -0.09 -0.06 0.51 -0.14 14 1 0.09 -0.10 -0.13 0.08 0.03 -0.06 0.29 -0.38 -0.37 15 6 0.06 0.06 0.03 0.04 0.01 0.00 -0.01 -0.01 -0.01 16 1 0.10 0.13 0.07 0.20 0.28 0.14 -0.01 -0.01 -0.01 17 1 -0.01 0.04 0.08 -0.30 -0.05 0.08 -0.02 -0.01 -0.02 18 1 0.09 0.04 -0.04 0.21 -0.21 -0.22 0.00 -0.03 0.00 19 8 0.18 0.05 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.01 20 8 0.02 0.05 0.06 0.01 0.00 0.02 -0.02 0.00 0.00 21 1 0.02 -0.03 0.10 0.01 0.00 0.00 -0.02 0.01 0.02 22 8 -0.20 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 23 8 -0.01 0.03 0.03 0.01 -0.01 -0.01 -0.02 0.01 0.03 7 8 9 A A A Frequencies -- 237.8693 247.9654 298.9824 Red. masses -- 2.4211 1.4699 3.7781 Frc consts -- 0.0807 0.0532 0.1990 IR Inten -- 2.2826 0.6553 1.8025 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.06 0.02 0.06 0.01 0.14 -0.15 0.02 2 1 0.37 -0.11 0.34 -0.17 0.15 -0.27 0.03 -0.19 0.08 3 1 0.04 -0.30 -0.15 0.11 0.33 0.22 0.31 -0.15 -0.03 4 1 -0.02 0.31 0.07 0.09 -0.24 0.08 0.16 -0.27 0.08 5 6 0.04 -0.02 -0.01 0.03 -0.01 0.02 0.08 0.00 -0.03 6 6 0.01 0.06 0.00 0.03 -0.01 0.03 0.04 0.06 -0.03 7 1 -0.06 0.06 -0.03 0.00 -0.03 0.08 0.01 0.08 -0.10 8 1 0.03 0.09 0.02 0.04 -0.05 0.00 0.04 0.12 0.02 9 6 0.01 0.08 0.02 0.02 0.03 0.03 0.02 0.01 0.00 10 1 0.04 0.12 0.04 0.01 0.05 0.05 0.04 -0.03 -0.03 11 6 0.06 -0.05 0.01 0.06 0.02 -0.02 -0.08 0.17 0.08 12 1 0.19 -0.02 -0.03 0.11 0.05 -0.07 -0.32 0.17 0.05 13 1 0.05 -0.19 0.00 0.03 -0.05 -0.05 0.00 0.33 0.19 14 1 -0.03 -0.05 0.03 0.06 0.06 0.02 -0.05 0.24 0.13 15 6 0.05 -0.10 -0.07 0.02 -0.06 -0.01 0.12 0.00 -0.03 16 1 -0.03 -0.37 -0.13 0.20 0.24 0.14 0.20 0.06 0.04 17 1 0.30 -0.03 -0.21 -0.41 -0.11 0.03 0.03 -0.01 -0.03 18 1 -0.05 0.03 0.07 0.22 -0.38 -0.23 0.18 -0.05 -0.14 19 8 0.00 -0.03 -0.02 -0.03 -0.01 0.00 0.07 0.01 0.00 20 8 -0.06 -0.09 -0.06 -0.04 -0.07 -0.06 -0.13 0.05 0.12 21 1 -0.06 0.00 0.01 -0.05 -0.02 -0.03 -0.12 -0.06 0.01 22 8 -0.11 0.08 0.01 -0.02 0.04 0.01 -0.06 -0.01 -0.02 23 8 -0.09 0.12 0.05 -0.05 0.03 0.00 -0.15 -0.13 -0.13 10 11 12 A A A Frequencies -- 315.6620 326.4543 374.2778 Red. masses -- 4.7449 3.2502 2.4228 Frc consts -- 0.2786 0.2041 0.2000 IR Inten -- 2.8446 0.1987 1.8768 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 0.07 -0.09 -0.06 -0.04 -0.11 -0.02 0.01 2 1 0.19 0.22 0.03 -0.12 -0.11 0.07 -0.20 -0.04 0.01 3 1 -0.03 0.19 0.10 -0.15 -0.16 -0.12 -0.18 -0.04 0.02 4 1 -0.05 0.29 0.14 -0.05 0.00 -0.16 -0.05 -0.05 -0.11 5 6 0.01 0.07 0.06 -0.03 0.03 0.01 -0.03 -0.01 0.09 6 6 -0.05 0.09 0.10 0.01 0.04 0.07 -0.01 0.19 -0.05 7 1 0.01 0.13 0.00 0.00 0.05 0.04 -0.05 0.34 -0.45 8 1 -0.11 0.14 0.15 -0.08 0.05 0.09 0.03 0.54 0.20 9 6 -0.10 -0.07 0.07 0.09 0.02 0.13 0.03 0.00 -0.04 10 1 -0.15 -0.13 0.03 0.05 0.01 0.12 0.11 -0.04 -0.09 11 6 -0.11 0.05 -0.01 0.21 0.07 -0.04 0.01 0.01 0.00 12 1 -0.22 0.05 -0.01 0.30 0.10 -0.10 -0.02 0.00 0.01 13 1 -0.13 0.16 -0.04 0.08 0.01 -0.20 0.04 0.03 0.04 14 1 0.01 0.09 0.00 0.36 0.12 -0.02 -0.02 0.00 0.00 15 6 -0.05 -0.11 -0.06 -0.15 -0.10 -0.05 0.10 0.01 0.06 16 1 -0.09 -0.26 -0.09 -0.27 -0.30 -0.16 0.18 -0.04 0.15 17 1 -0.06 -0.05 -0.27 -0.03 -0.04 -0.23 0.15 0.01 0.07 18 1 -0.06 -0.23 0.06 -0.23 -0.12 0.16 0.12 0.09 -0.05 19 8 0.21 0.12 -0.02 -0.03 0.05 0.01 -0.08 -0.01 0.07 20 8 0.08 -0.06 -0.16 -0.07 0.05 0.01 0.01 -0.12 -0.08 21 1 0.08 -0.19 -0.07 -0.06 0.00 -0.06 0.00 -0.03 -0.05 22 8 -0.14 -0.08 0.07 0.12 0.05 0.06 0.05 -0.02 -0.01 23 8 0.08 -0.17 -0.06 -0.04 -0.12 -0.10 0.02 -0.04 -0.03 13 14 15 A A A Frequencies -- 393.3814 422.1771 490.3658 Red. masses -- 2.7762 3.1472 4.0640 Frc consts -- 0.2531 0.3305 0.5758 IR Inten -- 2.5381 1.3643 3.4128 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.14 -0.12 0.00 -0.03 0.00 -0.05 -0.07 2 1 0.15 0.17 -0.23 -0.19 -0.03 0.01 -0.23 -0.15 0.07 3 1 -0.22 0.12 -0.05 -0.33 -0.08 -0.03 0.01 -0.16 -0.16 4 1 -0.01 0.27 -0.22 -0.02 0.07 -0.28 0.12 -0.16 -0.24 5 6 0.08 -0.07 -0.05 0.05 0.04 0.13 0.05 0.11 0.01 6 6 0.04 0.02 -0.04 0.12 -0.04 0.01 0.13 -0.01 -0.01 7 1 -0.03 0.03 -0.08 0.24 -0.10 0.20 0.19 -0.08 0.20 8 1 0.06 0.07 0.00 0.24 -0.19 -0.12 0.14 -0.19 -0.14 9 6 0.06 0.03 0.00 0.04 0.00 -0.14 0.12 -0.03 -0.03 10 1 0.08 0.03 -0.01 0.03 0.02 -0.12 0.17 -0.04 -0.04 11 6 0.04 0.06 0.05 -0.07 -0.02 0.04 0.07 0.09 0.09 12 1 -0.03 0.05 0.04 -0.16 -0.04 0.07 -0.22 0.08 0.05 13 1 0.08 0.10 0.09 0.07 0.02 0.22 0.18 0.28 0.22 14 1 0.03 0.07 0.06 -0.25 -0.05 0.05 0.10 0.17 0.15 15 6 -0.12 0.06 0.12 -0.02 -0.13 0.05 -0.05 0.01 -0.05 16 1 -0.32 0.24 -0.08 -0.05 -0.24 0.03 -0.11 -0.04 -0.10 17 1 -0.04 0.00 0.37 -0.07 -0.07 -0.15 -0.09 0.04 -0.16 18 1 -0.24 0.18 0.31 -0.01 -0.28 0.15 -0.07 -0.10 0.08 19 8 0.10 -0.11 0.00 0.13 0.12 0.05 -0.20 0.02 0.07 20 8 -0.02 -0.13 0.05 -0.07 -0.01 -0.01 0.09 0.01 -0.08 21 1 0.00 -0.09 0.03 -0.07 0.01 0.00 0.03 -0.04 -0.02 22 8 -0.07 0.01 0.00 0.08 -0.02 -0.11 -0.26 -0.08 0.00 23 8 -0.06 -0.01 -0.03 -0.09 0.08 0.02 0.10 0.00 0.05 16 17 18 A A A Frequencies -- 549.7484 572.7555 625.5310 Red. masses -- 3.5290 3.0583 3.0258 Frc consts -- 0.6284 0.5911 0.6976 IR Inten -- 4.9317 0.0483 0.3323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.04 0.16 0.00 -0.16 -0.02 0.00 0.00 2 1 0.14 0.13 -0.15 0.08 -0.02 -0.17 0.04 0.04 -0.06 3 1 -0.23 0.13 0.19 0.05 -0.03 -0.15 -0.14 0.02 0.05 4 1 -0.13 0.16 0.08 0.24 -0.01 -0.32 -0.02 0.07 -0.05 5 6 -0.02 -0.18 0.02 0.17 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 -0.05 -0.01 0.05 0.03 0.12 0.02 0.04 -0.09 7 1 -0.11 0.08 -0.39 -0.01 0.14 -0.19 -0.12 -0.12 0.29 8 1 0.00 0.28 0.23 0.02 0.27 0.29 0.27 -0.22 -0.33 9 6 0.07 -0.09 0.02 -0.10 -0.03 0.04 -0.02 0.23 -0.10 10 1 0.08 -0.01 0.08 -0.24 -0.03 0.06 0.07 0.02 -0.26 11 6 0.07 0.04 0.04 -0.13 -0.06 -0.05 -0.02 0.01 -0.02 12 1 -0.11 0.07 -0.06 -0.06 -0.06 -0.04 0.26 -0.05 0.19 13 1 0.08 0.15 0.05 -0.15 -0.12 -0.07 0.03 -0.17 0.05 14 1 0.19 0.16 0.12 -0.17 -0.08 -0.06 -0.31 -0.23 -0.16 15 6 0.05 -0.14 0.13 0.00 -0.07 0.08 0.04 -0.08 0.09 16 1 0.09 -0.17 0.17 -0.18 -0.02 -0.10 0.07 -0.08 0.12 17 1 0.09 -0.14 0.14 -0.11 -0.07 0.04 0.06 -0.09 0.11 18 1 0.06 -0.09 0.07 -0.05 -0.24 0.32 0.05 -0.05 0.04 19 8 -0.01 0.01 -0.17 -0.14 0.01 0.00 -0.04 -0.01 -0.05 20 8 0.02 0.22 -0.02 -0.02 0.06 -0.02 0.02 0.09 -0.01 21 1 -0.01 0.10 0.01 -0.02 0.11 0.02 0.02 -0.09 -0.08 22 8 -0.09 -0.03 -0.06 0.06 0.03 0.02 -0.03 0.03 0.16 23 8 -0.02 0.06 0.02 0.03 0.01 0.00 0.03 -0.15 -0.01 19 20 21 A A A Frequencies -- 655.1865 787.7225 835.0994 Red. masses -- 7.4540 3.6495 4.1559 Frc consts -- 1.8852 1.3342 1.7076 IR Inten -- 8.0787 5.8575 8.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.11 -0.01 0.11 0.07 0.00 -0.08 2 1 -0.03 -0.02 0.02 -0.08 0.02 0.08 0.20 0.02 -0.09 3 1 0.05 -0.01 -0.05 -0.15 0.03 0.16 0.20 0.04 -0.08 4 1 0.05 -0.03 -0.04 -0.15 0.03 0.15 -0.03 0.01 0.10 5 6 0.01 0.02 0.00 0.03 0.02 0.02 -0.05 -0.01 -0.01 6 6 -0.01 0.00 0.00 0.18 0.05 0.22 -0.15 0.11 0.19 7 1 0.02 0.01 -0.02 0.19 0.13 0.04 -0.29 0.01 0.40 8 1 -0.04 -0.01 0.00 0.29 0.19 0.30 -0.14 -0.07 0.06 9 6 -0.01 -0.03 0.02 0.02 0.04 -0.04 -0.05 0.16 -0.04 10 1 -0.02 -0.04 0.01 -0.20 -0.01 -0.05 -0.16 0.11 -0.06 11 6 -0.02 -0.01 -0.01 -0.04 0.00 -0.03 0.12 0.09 0.06 12 1 0.00 0.00 -0.03 -0.06 -0.05 0.09 0.30 0.04 0.24 13 1 -0.05 -0.02 -0.04 0.13 -0.03 0.19 0.24 -0.02 0.21 14 1 0.01 0.00 -0.01 -0.32 -0.10 -0.06 -0.13 -0.07 -0.02 15 6 -0.01 0.02 -0.02 -0.03 0.11 -0.12 0.00 -0.03 0.03 16 1 -0.03 0.04 -0.04 -0.10 0.07 -0.19 0.02 -0.01 0.05 17 1 0.00 0.02 0.01 -0.13 0.15 -0.28 0.03 -0.04 0.08 18 1 -0.02 0.03 0.00 -0.02 -0.03 -0.04 0.00 0.02 -0.01 19 8 -0.03 -0.03 0.07 -0.02 -0.18 -0.18 -0.02 0.00 0.01 20 8 0.44 0.08 -0.06 0.02 0.02 0.04 0.02 0.01 -0.02 21 1 -0.03 -0.32 -0.66 0.00 0.09 0.11 -0.01 0.13 0.17 22 8 0.06 -0.01 0.03 0.01 -0.01 0.00 0.04 -0.22 -0.22 23 8 -0.46 -0.02 0.04 -0.02 -0.02 0.00 -0.01 -0.03 0.06 22 23 24 A A A Frequencies -- 840.4047 870.3702 905.7325 Red. masses -- 1.1435 2.7546 1.8295 Frc consts -- 0.4758 1.2295 0.8843 IR Inten -- 72.2459 4.9489 2.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.06 -0.02 0.00 -0.04 -0.05 2 1 0.02 0.00 -0.01 -0.18 -0.04 0.13 0.26 0.05 -0.16 3 1 0.01 0.01 0.00 0.11 -0.05 -0.14 0.07 0.08 0.03 4 1 -0.01 0.01 0.01 0.12 -0.05 -0.12 -0.14 0.06 0.17 5 6 0.00 0.00 0.00 -0.03 0.19 0.04 -0.06 -0.06 -0.04 6 6 0.00 0.02 0.03 -0.06 0.12 -0.04 0.03 0.15 0.10 7 1 -0.01 0.03 0.00 0.11 0.00 0.33 0.12 0.03 0.44 8 1 0.00 0.01 0.02 -0.14 -0.20 -0.26 0.06 -0.16 -0.12 9 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.07 -0.06 -0.02 10 1 -0.01 0.01 0.01 0.21 0.01 0.04 0.19 -0.06 -0.03 11 6 0.00 0.00 0.00 -0.03 -0.04 0.01 -0.03 -0.08 -0.05 12 1 -0.01 0.00 0.00 -0.13 0.02 -0.15 -0.41 -0.05 -0.20 13 1 0.01 0.00 0.01 -0.14 0.07 -0.15 0.06 0.15 0.06 14 1 -0.01 0.00 0.00 0.24 0.11 0.07 0.02 0.11 0.09 15 6 0.00 0.00 0.00 0.02 -0.03 0.15 -0.03 -0.05 -0.02 16 1 0.00 0.00 0.00 0.11 -0.30 0.26 0.09 0.07 0.09 17 1 0.00 0.00 0.00 -0.02 0.06 -0.19 0.14 -0.11 0.24 18 1 0.00 0.01 -0.01 0.09 -0.22 0.14 -0.05 0.23 -0.20 19 8 0.00 0.00 -0.01 0.00 -0.16 -0.14 -0.02 0.02 0.03 20 8 -0.05 0.01 0.04 0.01 -0.01 0.04 0.00 0.01 -0.01 21 1 0.02 -0.65 -0.75 -0.01 0.01 0.03 0.00 0.06 0.02 22 8 0.00 0.00 -0.03 0.02 -0.01 -0.02 0.02 0.04 0.04 23 8 0.05 0.02 0.03 0.00 0.02 -0.01 0.00 0.02 -0.02 25 26 27 A A A Frequencies -- 950.2186 952.5396 988.0780 Red. masses -- 1.6500 1.5954 1.6100 Frc consts -- 0.8778 0.8529 0.9261 IR Inten -- 1.0973 2.3460 0.5800 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.07 -0.04 0.07 -0.04 -0.03 0.02 -0.08 2 1 0.24 0.07 -0.28 -0.13 -0.08 0.27 0.09 -0.03 0.07 3 1 -0.06 0.06 0.06 0.39 -0.05 -0.26 0.33 0.02 -0.19 4 1 0.06 0.11 -0.11 -0.08 -0.16 0.21 -0.14 -0.08 0.22 5 6 -0.09 0.02 0.07 -0.03 0.05 -0.04 -0.09 0.03 -0.02 6 6 -0.01 -0.06 0.02 -0.05 -0.04 0.04 0.14 -0.01 -0.01 7 1 0.06 0.01 -0.13 -0.03 0.01 -0.09 0.47 0.08 -0.13 8 1 -0.04 0.06 0.11 -0.16 0.03 0.12 0.15 0.07 0.04 9 6 0.01 -0.04 -0.05 0.03 -0.06 -0.07 -0.04 0.00 0.04 10 1 -0.13 -0.10 -0.08 -0.18 -0.15 -0.11 -0.12 0.03 0.07 11 6 0.05 0.02 -0.02 0.07 0.02 -0.05 -0.04 0.05 0.05 12 1 0.01 -0.03 0.10 -0.10 -0.06 0.10 0.34 0.06 0.12 13 1 0.20 0.00 0.18 0.34 0.04 0.31 -0.22 -0.16 -0.17 14 1 -0.19 -0.06 -0.04 -0.29 -0.06 -0.03 0.06 -0.09 -0.08 15 6 -0.08 0.07 0.04 0.05 -0.06 0.04 -0.04 -0.06 0.03 16 1 0.21 -0.35 0.34 -0.07 0.07 -0.07 0.12 -0.04 0.18 17 1 0.02 0.20 -0.39 -0.02 -0.10 0.18 0.12 -0.09 0.17 18 1 0.09 -0.01 -0.29 -0.01 -0.07 0.20 -0.02 0.16 -0.17 19 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 20 8 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.01 22 8 -0.01 0.04 0.05 -0.01 0.05 0.06 -0.01 -0.01 -0.02 23 8 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1027.3322 1046.5588 1112.5023 Red. masses -- 1.2926 1.9599 1.8359 Frc consts -- 0.8037 1.2648 1.3388 IR Inten -- 1.1110 6.8666 5.8945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.07 0.01 0.07 -0.03 0.03 0.08 -0.02 2 1 0.34 0.03 -0.10 -0.18 -0.06 0.19 -0.17 -0.05 0.17 3 1 0.24 0.12 -0.01 0.20 -0.08 -0.21 0.16 -0.09 -0.20 4 1 -0.32 0.03 0.40 0.09 -0.12 -0.04 0.14 -0.12 -0.10 5 6 -0.01 -0.01 0.00 -0.05 -0.01 0.00 -0.03 -0.07 0.07 6 6 0.00 -0.02 0.00 0.03 -0.09 0.03 -0.03 -0.02 0.08 7 1 -0.06 -0.01 -0.04 -0.31 -0.04 -0.20 -0.24 -0.03 0.02 8 1 0.16 0.04 0.00 0.08 0.15 0.20 0.47 0.11 0.07 9 6 0.01 0.03 -0.02 0.11 0.15 0.04 -0.07 -0.01 -0.13 10 1 0.16 0.06 -0.02 0.19 0.36 0.18 0.23 -0.18 -0.30 11 6 -0.02 -0.02 0.02 -0.06 -0.08 -0.07 0.02 -0.03 0.10 12 1 -0.04 0.02 -0.09 -0.37 -0.05 -0.21 0.10 0.06 -0.10 13 1 -0.10 0.03 -0.09 -0.01 0.12 -0.01 -0.16 0.04 -0.15 14 1 0.13 0.05 0.04 -0.06 0.08 0.05 0.40 0.10 0.12 15 6 0.06 0.07 0.04 -0.06 0.00 0.02 -0.02 0.02 -0.04 16 1 -0.13 -0.10 -0.13 0.12 -0.13 0.19 -0.01 0.03 -0.02 17 1 -0.20 0.14 -0.28 0.06 0.03 -0.05 -0.01 0.02 -0.04 18 1 0.06 -0.33 0.32 0.00 0.09 -0.19 -0.02 0.07 -0.09 19 8 -0.01 0.02 0.02 0.02 0.01 0.00 0.01 0.00 -0.01 20 8 0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 -0.04 -0.01 0.04 0.09 0.01 -0.04 22 8 0.00 0.00 0.00 -0.01 0.01 -0.04 0.01 -0.03 0.07 23 8 0.00 -0.01 0.01 0.01 -0.07 0.05 0.00 0.05 -0.05 31 32 33 A A A Frequencies -- 1126.6856 1153.3430 1166.2027 Red. masses -- 3.2806 3.4692 4.9659 Frc consts -- 2.4536 2.7189 3.9792 IR Inten -- 45.3794 35.0059 6.2692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.02 0.02 0.02 0.02 0.02 0.02 2 1 -0.05 -0.01 0.06 -0.09 -0.01 0.06 -0.07 0.00 0.01 3 1 0.03 -0.02 -0.04 -0.01 -0.05 -0.05 -0.04 -0.04 -0.02 4 1 -0.02 -0.03 0.05 0.01 -0.05 0.00 0.08 -0.02 -0.08 5 6 0.02 -0.03 -0.05 0.01 -0.07 -0.08 0.00 -0.03 -0.02 6 6 0.00 0.00 0.02 0.08 0.04 -0.07 -0.06 0.01 0.10 7 1 -0.26 -0.05 0.07 0.15 0.02 -0.02 -0.11 0.00 0.11 8 1 -0.17 -0.01 0.05 0.13 -0.03 -0.13 -0.12 -0.03 0.08 9 6 0.20 0.02 0.13 -0.17 0.08 0.08 0.14 -0.13 -0.11 10 1 0.31 -0.30 -0.12 -0.42 0.03 0.09 0.40 -0.07 -0.12 11 6 -0.12 0.07 -0.07 0.09 -0.07 -0.01 -0.09 0.09 0.04 12 1 0.19 0.00 0.16 -0.31 -0.07 -0.09 0.38 0.08 0.12 13 1 -0.17 -0.24 -0.11 0.25 0.23 0.19 -0.28 -0.26 -0.21 14 1 -0.33 -0.22 -0.26 0.04 0.19 0.22 0.01 -0.20 -0.23 15 6 -0.02 0.02 0.03 0.00 0.01 0.04 0.00 -0.02 -0.01 16 1 0.04 -0.12 0.09 0.02 -0.14 0.07 0.00 0.00 -0.01 17 1 0.00 0.06 -0.12 0.00 0.03 -0.08 0.02 -0.04 0.05 18 1 0.03 -0.06 -0.02 0.06 -0.09 -0.04 -0.01 -0.02 0.03 19 8 -0.01 0.04 -0.01 -0.07 0.18 -0.13 -0.08 0.20 -0.18 20 8 -0.01 -0.02 0.02 0.05 -0.14 0.13 0.09 -0.17 0.17 21 1 0.27 0.02 -0.08 0.39 0.07 -0.04 0.07 0.08 0.07 22 8 0.00 -0.18 0.08 0.03 -0.09 0.04 -0.04 0.17 -0.09 23 8 -0.02 0.17 -0.13 -0.02 0.04 -0.04 0.00 -0.12 0.11 34 35 36 A A A Frequencies -- 1197.2374 1233.0628 1270.5373 Red. masses -- 2.4177 2.4270 2.0236 Frc consts -- 2.0418 2.1742 1.9247 IR Inten -- 29.6993 8.4793 9.3333 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 -0.08 -0.04 0.02 -0.05 -0.03 -0.06 2 1 0.21 0.07 -0.28 0.05 -0.02 0.03 0.21 -0.01 0.02 3 1 -0.12 0.08 0.17 -0.07 0.10 0.15 0.20 0.14 0.01 4 1 0.01 0.17 -0.10 -0.23 0.06 0.25 -0.16 0.02 0.16 5 6 -0.10 0.18 0.09 0.22 0.11 -0.13 0.11 0.09 0.18 6 6 -0.04 -0.10 0.03 0.01 -0.04 0.06 0.00 0.00 -0.08 7 1 0.26 0.04 -0.22 -0.24 -0.01 -0.12 -0.60 -0.13 0.04 8 1 -0.15 0.10 0.19 -0.40 -0.03 0.14 0.37 0.05 -0.12 9 6 0.03 0.11 -0.05 -0.02 0.04 -0.13 -0.03 -0.05 0.09 10 1 0.17 0.14 -0.05 -0.09 0.01 -0.14 0.01 -0.13 0.03 11 6 -0.01 -0.04 0.01 0.00 -0.03 0.07 0.02 0.02 -0.04 12 1 -0.07 0.01 -0.12 0.05 0.05 -0.12 -0.05 -0.04 0.10 13 1 -0.05 0.09 -0.05 -0.12 0.06 -0.10 0.10 -0.06 0.08 14 1 0.08 0.05 0.06 0.25 0.06 0.08 -0.12 -0.01 -0.03 15 6 0.05 -0.09 -0.06 -0.09 -0.04 0.05 -0.05 -0.04 -0.06 16 1 -0.05 0.29 -0.18 0.20 -0.12 0.32 0.08 0.20 0.04 17 1 0.00 -0.21 0.37 0.25 0.00 0.01 0.13 -0.05 0.07 18 1 -0.12 0.14 0.18 0.03 0.07 -0.28 -0.09 0.23 -0.15 19 8 -0.02 0.02 -0.06 -0.01 0.00 0.02 -0.02 0.00 -0.05 20 8 0.01 -0.04 0.04 0.00 -0.01 0.00 0.01 -0.01 0.02 21 1 0.12 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.03 22 8 0.00 -0.06 0.06 0.00 -0.01 0.04 0.01 0.01 -0.03 23 8 -0.01 0.03 -0.04 0.00 0.01 -0.02 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1322.7474 1334.1423 1385.8242 Red. masses -- 1.8941 1.3782 1.3210 Frc consts -- 1.9526 1.4454 1.4947 IR Inten -- 30.2458 4.2163 6.6278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.13 -0.03 0.18 -0.04 -0.01 0.02 -0.04 -0.01 0.01 3 1 0.17 0.02 -0.11 -0.06 0.01 0.04 -0.02 0.00 0.01 4 1 -0.01 -0.20 0.09 -0.02 0.02 0.03 -0.01 0.02 0.02 5 6 0.13 -0.12 0.17 0.06 0.02 -0.07 -0.02 0.00 0.00 6 6 -0.10 0.01 -0.03 -0.07 -0.04 0.03 0.05 0.03 0.00 7 1 0.61 0.08 0.00 0.34 0.06 -0.10 -0.27 -0.02 0.03 8 1 -0.46 -0.10 -0.02 0.34 0.05 0.02 -0.05 -0.05 -0.04 9 6 0.02 0.03 -0.03 -0.10 -0.01 0.04 -0.03 -0.09 -0.08 10 1 0.06 0.22 0.10 0.75 0.10 -0.01 0.08 0.72 0.53 11 6 0.00 0.00 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.02 12 1 0.02 0.01 -0.03 0.02 -0.05 0.16 0.15 0.00 0.10 13 1 0.00 0.05 0.00 0.17 -0.01 0.15 0.09 -0.07 0.12 14 1 -0.02 0.00 0.00 -0.11 0.04 -0.01 0.08 0.00 -0.06 15 6 -0.03 0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 16 1 -0.05 0.12 -0.06 0.10 -0.06 0.12 0.01 -0.02 0.00 17 1 0.03 0.07 -0.17 0.10 -0.01 0.05 -0.05 -0.01 0.01 18 1 0.00 0.12 -0.18 -0.01 -0.07 0.03 -0.02 0.01 0.05 19 8 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.05 0.01 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 22 8 0.00 -0.02 0.02 0.00 0.00 -0.01 0.01 -0.04 0.06 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 40 41 42 A A A Frequencies -- 1407.7410 1409.9601 1415.4537 Red. masses -- 1.3104 1.4572 1.2690 Frc consts -- 1.5300 1.7068 1.4979 IR Inten -- 19.9353 10.0271 11.4352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.10 -0.01 0.00 0.01 0.02 0.00 -0.02 2 1 0.32 0.24 -0.36 -0.01 -0.01 0.02 -0.06 -0.05 0.08 3 1 0.41 -0.18 -0.22 0.02 0.03 0.03 -0.09 0.04 0.05 4 1 0.18 -0.02 -0.41 0.00 0.03 -0.03 -0.04 0.01 0.09 5 6 0.02 0.02 -0.04 0.04 0.01 -0.02 -0.01 0.00 0.01 6 6 -0.02 0.00 0.01 -0.14 0.00 0.00 0.01 0.00 0.00 7 1 0.01 0.01 -0.02 0.23 0.03 0.05 -0.02 0.00 -0.01 8 1 0.13 0.00 -0.02 0.58 0.11 -0.07 -0.08 -0.02 0.00 9 6 0.01 0.00 0.00 0.11 -0.01 -0.01 0.02 0.02 0.02 10 1 -0.03 0.04 0.04 -0.51 0.12 0.19 -0.04 -0.15 -0.10 11 6 -0.03 -0.01 -0.01 -0.04 -0.01 0.01 -0.11 -0.05 -0.07 12 1 0.10 -0.02 0.05 0.07 0.03 -0.07 0.52 -0.10 0.24 13 1 0.05 0.02 0.08 0.00 0.01 0.05 0.24 0.20 0.37 14 1 0.09 0.06 0.02 0.11 -0.03 -0.04 0.40 0.36 0.18 15 6 0.01 -0.04 0.06 -0.03 0.03 -0.04 0.01 0.00 0.00 16 1 -0.12 0.19 -0.09 0.12 -0.16 0.13 -0.02 0.00 -0.02 17 1 0.00 0.06 -0.26 0.15 -0.05 0.26 -0.03 0.00 -0.01 18 1 0.03 0.16 -0.16 0.02 -0.22 0.07 0.00 0.02 -0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1429.7244 1473.0000 1486.8962 Red. masses -- 1.2877 1.0703 1.0653 Frc consts -- 1.5508 1.3682 1.3877 IR Inten -- 10.4567 2.0098 1.7563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 0.03 0.00 0.01 0.02 0.00 0.01 2 1 0.25 0.13 -0.14 -0.24 0.05 -0.21 -0.21 0.06 -0.23 3 1 0.21 -0.10 -0.14 0.01 -0.16 -0.12 0.02 -0.18 -0.15 4 1 0.12 -0.12 -0.20 -0.11 0.16 0.15 -0.09 0.12 0.14 5 6 0.00 -0.02 0.04 0.00 0.00 0.01 -0.01 -0.01 0.03 6 6 0.05 0.00 -0.02 0.01 -0.02 -0.06 0.00 0.02 0.03 7 1 -0.09 -0.05 0.09 0.07 -0.20 0.47 -0.04 0.13 -0.30 8 1 -0.30 0.03 0.08 -0.07 0.44 0.30 -0.02 -0.30 -0.20 9 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 10 1 0.11 -0.05 -0.07 0.03 0.03 0.01 -0.06 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 12 1 0.05 -0.01 0.03 0.04 0.04 -0.08 -0.12 -0.12 0.27 13 1 0.02 0.04 0.02 0.04 0.06 0.05 -0.09 -0.17 -0.13 14 1 0.01 0.05 0.04 0.01 -0.06 -0.05 0.00 0.19 0.15 15 6 -0.03 0.08 -0.09 -0.02 -0.01 0.01 -0.03 0.00 -0.01 16 1 0.20 -0.33 0.17 -0.04 0.24 -0.04 0.04 0.28 0.03 17 1 0.10 -0.09 0.47 0.31 0.05 -0.09 0.39 0.06 -0.06 18 1 -0.01 -0.35 0.23 0.07 -0.20 -0.03 0.04 -0.29 0.07 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1492.5189 1497.9789 1500.0131 Red. masses -- 1.0504 1.0560 1.0560 Frc consts -- 1.3786 1.3961 1.3999 IR Inten -- 8.3831 5.0558 2.7320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 -0.04 0.01 -0.02 -0.02 -0.02 2 1 0.04 -0.04 0.10 -0.43 -0.01 -0.17 0.09 -0.15 0.33 3 1 0.04 0.10 0.08 0.38 0.04 -0.05 0.18 0.38 0.26 4 1 0.02 0.02 -0.08 -0.17 0.55 -0.04 0.09 0.13 -0.31 5 6 0.01 0.00 -0.01 0.03 -0.02 0.03 -0.04 0.00 -0.01 6 6 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 7 1 0.06 -0.09 0.22 0.02 0.03 -0.07 -0.04 0.01 -0.04 8 1 -0.02 0.22 0.15 -0.03 -0.08 -0.05 -0.03 -0.04 -0.02 9 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.05 0.03 -0.01 0.04 0.00 0.00 0.06 0.01 0.00 11 6 0.02 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.30 -0.22 0.48 0.06 0.02 -0.04 0.03 0.03 -0.06 13 1 -0.10 -0.44 -0.15 -0.01 0.09 -0.01 0.02 0.04 0.02 14 1 0.13 0.30 0.20 -0.07 -0.01 0.01 -0.01 -0.04 -0.03 15 6 0.01 0.01 0.01 0.01 0.02 0.00 -0.02 0.01 0.03 16 1 -0.09 -0.15 -0.08 -0.12 -0.31 -0.10 -0.22 0.12 -0.20 17 1 -0.13 -0.03 0.07 -0.23 -0.06 0.19 0.39 0.03 0.06 18 1 0.04 0.07 -0.12 0.05 0.11 -0.18 0.21 -0.35 -0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1508.7090 1524.3962 1708.3474 Red. masses -- 1.0528 1.0543 1.0366 Frc consts -- 1.4119 1.4435 1.7824 IR Inten -- 6.2195 12.2504 61.5029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 2 1 -0.04 0.01 -0.05 -0.11 -0.09 0.14 0.00 0.00 0.00 3 1 0.02 -0.03 -0.03 0.28 0.24 0.13 0.00 0.00 0.00 4 1 -0.02 0.03 0.03 0.00 0.28 -0.24 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.03 -0.08 0.05 -0.02 0.06 0.00 0.00 0.00 8 1 -0.06 -0.07 -0.04 -0.06 0.04 0.04 0.00 0.00 0.00 9 6 -0.01 0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.02 -0.07 -0.06 -0.04 -0.02 -0.02 0.00 0.00 0.00 11 6 -0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 0.06 -0.16 -0.03 -0.01 0.02 0.00 0.00 0.00 13 1 0.23 -0.47 0.35 0.00 -0.05 0.01 0.00 0.00 0.00 14 1 0.52 -0.24 -0.33 0.05 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 16 1 -0.02 -0.02 -0.02 0.37 0.25 0.31 0.00 0.00 0.00 17 1 0.01 0.00 0.03 -0.04 0.06 -0.26 0.00 0.00 0.00 18 1 0.02 -0.02 -0.03 -0.25 0.11 0.45 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.20 0.75 -0.63 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 52 53 54 A A A Frequencies -- 3059.9299 3062.3680 3064.1775 Red. masses -- 1.0355 1.0358 1.0364 Frc consts -- 5.7126 5.7232 5.7336 IR Inten -- 13.1754 13.2531 14.9516 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.08 0.55 0.23 0.00 0.02 0.01 -0.02 0.16 0.07 3 1 0.12 -0.30 0.35 0.00 -0.01 0.01 0.04 -0.09 0.11 4 1 -0.46 -0.17 -0.25 -0.01 0.00 -0.01 -0.14 -0.05 -0.07 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 0.01 0.00 0.01 0.01 0.00 0.00 0.01 7 1 0.01 -0.07 -0.03 0.02 -0.12 -0.04 0.01 -0.11 -0.04 8 1 -0.01 0.03 -0.04 -0.02 0.05 -0.07 -0.01 0.06 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 -0.02 0.03 0.01 -0.04 0.05 11 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.01 0.00 0.00 12 1 0.00 0.01 0.00 -0.06 0.57 0.22 0.01 -0.11 -0.04 13 1 0.00 0.00 0.00 0.42 -0.02 -0.34 -0.08 0.00 0.07 14 1 0.00 0.00 0.00 0.08 -0.34 0.40 -0.02 0.07 -0.08 15 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.03 0.03 16 1 -0.11 0.01 0.11 0.06 -0.01 -0.06 0.35 -0.03 -0.35 17 1 0.02 -0.18 -0.06 -0.01 0.10 0.03 -0.05 0.55 0.18 18 1 0.15 0.05 0.06 -0.08 -0.03 -0.03 -0.46 -0.16 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3075.7159 3092.6213 3121.9218 Red. masses -- 1.0605 1.0861 1.1008 Frc consts -- 5.9110 6.1202 6.3211 IR Inten -- 15.4668 9.3277 5.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 -0.01 0.07 0.03 0.00 -0.01 0.00 -0.01 0.06 0.03 3 1 0.02 -0.05 0.05 0.00 0.00 0.00 -0.02 0.05 -0.05 4 1 -0.08 -0.03 -0.04 -0.01 0.00 0.00 0.02 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.06 0.00 -0.02 0.01 -0.02 0.08 -0.03 7 1 -0.09 0.72 0.25 -0.02 0.17 0.06 0.07 -0.52 -0.20 8 1 0.10 -0.36 0.46 -0.03 0.10 -0.14 0.12 -0.44 0.61 9 6 0.00 0.00 0.00 -0.01 0.05 -0.06 0.00 0.01 -0.02 10 1 0.00 0.01 -0.02 0.12 -0.58 0.74 0.02 -0.14 0.18 11 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 12 1 -0.01 0.06 0.02 -0.01 0.03 0.02 -0.01 0.08 0.03 13 1 0.07 0.00 -0.05 0.04 0.00 -0.03 0.00 0.00 0.00 14 1 0.01 -0.05 0.06 -0.02 0.08 -0.10 -0.02 0.08 -0.10 15 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.01 -0.06 0.02 0.00 -0.02 0.00 0.00 0.00 17 1 -0.01 0.07 0.02 0.01 -0.07 -0.02 0.00 0.01 0.00 18 1 -0.08 -0.03 -0.03 0.05 0.02 0.02 0.04 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3136.8234 3141.1239 3143.2385 Red. masses -- 1.1027 1.1021 1.1022 Frc consts -- 6.3926 6.4071 6.4162 IR Inten -- 3.4542 9.8546 24.3753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.03 0.00 0.01 0.00 -0.01 -0.03 -0.01 2 1 -0.10 0.60 0.25 0.01 -0.04 -0.02 -0.05 0.28 0.12 3 1 -0.04 0.08 -0.12 0.01 -0.02 0.02 -0.03 0.06 -0.08 4 1 0.51 0.17 0.26 -0.02 0.00 -0.01 0.21 0.07 0.11 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 -0.01 0.00 0.00 -0.01 0.00 7 1 0.00 0.04 0.01 -0.01 0.06 0.02 -0.01 0.07 0.03 8 1 0.00 0.02 -0.03 -0.01 0.03 -0.04 -0.01 0.03 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.04 -0.05 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.04 -0.07 -0.03 0.01 -0.01 -0.01 12 1 0.00 -0.03 -0.01 -0.06 0.69 0.27 -0.01 0.14 0.06 13 1 0.02 0.00 -0.01 -0.43 0.00 0.33 -0.09 0.00 0.07 14 1 0.00 -0.01 0.02 -0.04 0.18 -0.24 -0.01 0.03 -0.04 15 6 0.02 0.03 0.02 0.01 0.01 0.01 -0.04 -0.06 -0.04 16 1 0.02 0.01 -0.01 0.00 0.00 0.01 -0.05 -0.01 0.04 17 1 0.03 -0.27 -0.08 0.01 -0.12 -0.04 -0.06 0.59 0.18 18 1 -0.27 -0.09 -0.11 -0.14 -0.05 -0.06 0.55 0.18 0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3148.8609 3152.3779 3152.8993 Red. masses -- 1.1025 1.1032 1.1028 Frc consts -- 6.4410 6.4591 6.4590 IR Inten -- 9.1382 14.6153 16.7821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.05 0.04 -0.06 2 1 0.00 -0.02 -0.01 -0.01 0.07 0.04 0.02 -0.17 -0.09 3 1 0.02 -0.05 0.06 -0.08 0.21 -0.24 0.17 -0.49 0.57 4 1 0.02 0.01 0.01 -0.17 -0.06 -0.08 0.37 0.14 0.19 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 0.01 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.02 8 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 -0.04 0.06 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 10 1 0.01 -0.03 0.03 0.02 -0.09 0.12 0.01 -0.05 0.06 11 6 -0.01 -0.01 0.02 0.03 0.04 -0.07 0.01 0.02 -0.03 12 1 0.00 0.01 0.01 0.01 -0.09 -0.05 0.01 -0.05 -0.03 13 1 0.12 -0.01 -0.09 -0.43 0.02 0.33 -0.19 0.01 0.15 14 1 -0.03 0.10 -0.12 0.11 -0.43 0.51 0.05 -0.19 0.23 15 6 0.08 -0.02 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 16 1 -0.57 0.05 0.59 -0.13 0.01 0.14 -0.01 0.00 0.01 17 1 -0.02 0.32 0.09 0.00 0.06 0.02 0.00 0.03 0.01 18 1 -0.33 -0.12 -0.16 -0.09 -0.03 -0.04 0.03 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 946.623051630.138142014.29267 X 0.99994 0.00670 0.00842 Y -0.00658 0.99988 -0.01412 Z -0.00851 0.01406 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09150 0.05313 0.04300 Rotational constants (GHZ): 1.90650 1.10711 0.89597 1 imaginary frequencies ignored. Zero-point vibrational energy 496898.1 (Joules/Mol) 118.76149 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.29 220.58 278.65 300.54 313.88 (Kelvin) 342.24 356.77 430.17 454.17 469.69 538.50 565.99 607.42 705.53 790.96 824.07 900.00 942.67 1133.36 1201.52 1209.15 1252.27 1303.15 1367.15 1370.49 1421.62 1478.10 1505.76 1600.64 1621.05 1659.40 1677.90 1722.56 1774.10 1828.02 1903.14 1919.53 1993.89 2025.42 2028.62 2036.52 2057.05 2119.32 2139.31 2147.40 2155.25 2158.18 2170.69 2193.26 2457.93 4402.55 4406.06 4408.66 4425.26 4449.59 4491.74 4513.18 4519.37 4522.41 4530.50 4535.56 4536.31 Zero-point correction= 0.189258 (Hartree/Particle) Thermal correction to Energy= 0.199922 Thermal correction to Enthalpy= 0.200866 Thermal correction to Gibbs Free Energy= 0.153570 Sum of electronic and zero-point Energies= -536.978338 Sum of electronic and thermal Energies= -536.967675 Sum of electronic and thermal Enthalpies= -536.966731 Sum of electronic and thermal Free Energies= -537.014026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.453 41.350 99.543 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.520 Vibrational 123.675 35.388 27.736 Vibration 1 0.599 1.964 3.957 Vibration 2 0.619 1.899 2.631 Vibration 3 0.635 1.849 2.192 Vibration 4 0.642 1.827 2.053 Vibration 5 0.646 1.813 1.974 Vibration 6 0.656 1.783 1.819 Vibration 7 0.662 1.766 1.745 Vibration 8 0.692 1.676 1.423 Vibration 9 0.703 1.644 1.332 Vibration 10 0.710 1.623 1.278 Vibration 11 0.745 1.525 1.062 Vibration 12 0.761 1.484 0.987 Vibration 13 0.785 1.422 0.885 Vibration 14 0.846 1.271 0.683 Vibration 15 0.905 1.140 0.545 Vibration 16 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.230645D-70 -70.637055 -162.647831 Total V=0 0.260388D+17 16.415621 37.798364 Vib (Bot) 0.255397D-84 -84.592784 -194.782084 Vib (Bot) 1 0.266361D+01 0.425471 0.979683 Vib (Bot) 2 0.132129D+01 0.120999 0.278610 Vib (Bot) 3 0.103203D+01 0.013691 0.031525 Vib (Bot) 4 0.951257D+00 -0.021702 -0.049971 Vib (Bot) 5 0.907384D+00 -0.042209 -0.097189 Vib (Bot) 6 0.825119D+00 -0.083483 -0.192227 Vib (Bot) 7 0.787849D+00 -0.103557 -0.238449 Vib (Bot) 8 0.636444D+00 -0.196240 -0.451859 Vib (Bot) 9 0.597055D+00 -0.223986 -0.515747 Vib (Bot) 10 0.573593D+00 -0.241396 -0.555834 Vib (Bot) 11 0.485002D+00 -0.314256 -0.723602 Vib (Bot) 12 0.455272D+00 -0.341729 -0.786860 Vib (Bot) 13 0.415221D+00 -0.381721 -0.878944 Vib (Bot) 14 0.338019D+00 -0.471059 -1.084652 Vib (Bot) 15 0.285531D+00 -0.544346 -1.253403 Vib (Bot) 16 0.267979D+00 -0.571900 -1.316848 Vib (V=0) 0.288331D+03 2.459892 5.664111 Vib (V=0) 1 0.321013D+01 0.506523 1.166313 Vib (V=0) 2 0.191273D+01 0.281654 0.648532 Vib (V=0) 3 0.164677D+01 0.216633 0.498816 Vib (V=0) 4 0.157466D+01 0.197186 0.454038 Vib (V=0) 5 0.153602D+01 0.186398 0.429198 Vib (V=0) 6 0.146479D+01 0.165776 0.381713 Vib (V=0) 7 0.143312D+01 0.156281 0.359851 Vib (V=0) 8 0.130936D+01 0.117059 0.269537 Vib (V=0) 9 0.127876D+01 0.106791 0.245894 Vib (V=0) 10 0.126093D+01 0.100690 0.231847 Vib (V=0) 11 0.119658D+01 0.077943 0.179469 Vib (V=0) 12 0.117622D+01 0.070488 0.162305 Vib (V=0) 13 0.114993D+01 0.060671 0.139701 Vib (V=0) 14 0.110354D+01 0.042787 0.098521 Vib (V=0) 15 0.107578D+01 0.031725 0.073050 Vib (V=0) 16 0.106729D+01 0.028281 0.065118 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.631115D+06 5.800108 13.355243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001603 0.000001056 -0.000001314 2 1 -0.000000185 0.000001677 -0.000000729 3 1 -0.000001288 0.000001265 -0.000000630 4 1 -0.000000614 0.000002253 -0.000001397 5 6 0.000001334 0.000000730 -0.000000523 6 6 -0.000000679 -0.000001284 0.000003164 7 1 0.000000616 -0.000000050 0.000000994 8 1 -0.000000366 0.000001874 0.000001335 9 6 -0.000001820 0.000002263 -0.000001170 10 1 0.000000188 -0.000000235 0.000000498 11 6 0.000001943 -0.000002003 0.000000468 12 1 0.000001069 -0.000001882 0.000001215 13 1 0.000000925 -0.000002531 0.000001437 14 1 -0.000000455 -0.000002534 0.000001066 15 6 0.000002160 0.000001856 -0.000000224 16 1 0.000002182 0.000000733 -0.000000423 17 1 0.000001884 0.000001584 -0.000000587 18 1 0.000000821 0.000002065 -0.000000837 19 8 -0.000000995 -0.000004242 0.000000218 20 8 0.000000505 0.000011931 -0.000011188 21 1 0.000003507 -0.000015090 0.000013851 22 8 0.000002097 0.000003842 -0.000006724 23 8 -0.000011226 -0.000003279 0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015090 RMS 0.000003864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015726 RMS 0.000002396 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09734 0.00108 0.00180 0.00223 0.00277 Eigenvalues --- 0.00543 0.00620 0.02276 0.03662 0.03783 Eigenvalues --- 0.03940 0.04363 0.04423 0.04492 0.04508 Eigenvalues --- 0.04520 0.04607 0.04700 0.05085 0.06060 Eigenvalues --- 0.06484 0.06776 0.07399 0.07953 0.08851 Eigenvalues --- 0.09708 0.11879 0.12280 0.12458 0.12613 Eigenvalues --- 0.13255 0.13896 0.14440 0.14897 0.15111 Eigenvalues --- 0.15655 0.17641 0.18524 0.20472 0.21049 Eigenvalues --- 0.22765 0.24571 0.26682 0.27301 0.28778 Eigenvalues --- 0.29152 0.30287 0.32059 0.32524 0.33764 Eigenvalues --- 0.33861 0.34183 0.34274 0.34339 0.34357 Eigenvalues --- 0.34454 0.34480 0.34640 0.34942 0.34998 Eigenvalues --- 0.35047 0.35745 0.47464 Eigenvectors required to have negative eigenvalues: R22 R21 R20 R23 R7 1 0.68066 -0.67194 0.17865 -0.17852 -0.05450 R13 D52 D55 A40 A41 1 0.05069 0.03951 0.03663 0.02746 0.02682 Angle between quadratic step and forces= 67.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007886 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R2 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R3 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R4 2.87753 0.00000 0.00000 0.00000 0.00000 2.87753 R5 2.89471 0.00000 0.00000 0.00000 0.00000 2.89471 R6 2.87313 0.00000 0.00000 0.00000 0.00000 2.87313 R7 2.74662 0.00000 0.00000 -0.00001 -0.00001 2.74661 R8 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R9 2.05993 0.00000 0.00000 0.00000 0.00000 2.05994 R10 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R11 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R12 2.86742 0.00000 0.00000 0.00000 0.00000 2.86742 R13 2.72314 0.00000 0.00000 -0.00002 -0.00002 2.72313 R14 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R15 2.05693 0.00000 0.00000 0.00000 0.00000 2.05692 R16 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R17 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R18 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R19 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R20 2.55625 0.00000 0.00000 0.00002 0.00002 2.55627 R21 2.22925 0.00000 0.00000 0.00001 0.00001 2.22926 R22 2.24301 0.00000 0.00000 -0.00002 -0.00002 2.24298 R23 2.56013 -0.00001 0.00000 -0.00001 -0.00001 2.56012 A1 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A2 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A3 1.91970 0.00000 0.00000 0.00000 0.00000 1.91970 A4 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A5 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A6 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A7 1.92189 0.00000 0.00000 -0.00002 -0.00002 1.92187 A8 1.94483 0.00000 0.00000 0.00000 0.00000 1.94483 A9 1.90196 0.00000 0.00000 0.00000 0.00000 1.90195 A10 1.97469 0.00000 0.00000 0.00002 0.00002 1.97471 A11 1.92131 0.00000 0.00000 0.00000 0.00000 1.92132 A12 1.79445 0.00000 0.00000 0.00000 0.00000 1.79445 A13 1.88518 0.00000 0.00000 0.00000 0.00000 1.88518 A14 1.90292 0.00000 0.00000 -0.00003 -0.00003 1.90289 A15 2.02078 0.00001 0.00000 0.00005 0.00005 2.02083 A16 1.86075 0.00000 0.00000 0.00001 0.00001 1.86076 A17 1.88608 0.00000 0.00000 -0.00001 -0.00001 1.88607 A18 1.90164 0.00000 0.00000 -0.00002 -0.00002 1.90163 A19 1.93047 0.00000 0.00000 0.00001 0.00001 1.93048 A20 1.96074 0.00000 0.00000 -0.00003 -0.00003 1.96071 A21 1.94389 0.00000 0.00000 0.00001 0.00001 1.94390 A22 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A23 1.76995 0.00000 0.00000 0.00000 0.00000 1.76995 A24 1.93185 0.00000 0.00000 0.00002 0.00002 1.93187 A25 1.91858 0.00000 0.00000 0.00000 0.00000 1.91857 A26 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A27 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A28 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A29 1.89723 0.00000 0.00000 0.00000 0.00000 1.89722 A30 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A31 1.94443 0.00000 0.00000 0.00000 0.00000 1.94443 A32 1.91606 0.00000 0.00000 0.00000 0.00000 1.91605 A33 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A34 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A35 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A36 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A37 1.95726 0.00000 0.00000 0.00001 0.00001 1.95727 A38 1.79099 -0.00001 0.00000 -0.00008 -0.00008 1.79091 A39 2.87580 0.00002 0.00000 0.00019 0.00019 2.87599 A40 1.94051 0.00000 0.00000 0.00000 0.00000 1.94051 A41 1.79267 0.00000 0.00000 -0.00007 -0.00007 1.79260 D1 -1.07851 0.00000 0.00000 0.00002 0.00002 -1.07849 D2 1.12755 0.00000 0.00000 0.00003 0.00003 1.12758 D3 3.09563 0.00000 0.00000 0.00003 0.00003 3.09566 D4 1.01663 0.00000 0.00000 0.00002 0.00002 1.01666 D5 -3.06049 0.00000 0.00000 0.00003 0.00003 -3.06046 D6 -1.09241 0.00000 0.00000 0.00003 0.00003 -1.09238 D7 3.11517 0.00000 0.00000 0.00002 0.00002 3.11519 D8 -0.96196 0.00000 0.00000 0.00003 0.00003 -0.96193 D9 1.00612 0.00000 0.00000 0.00003 0.00003 1.00615 D10 1.10850 0.00000 0.00000 -0.00007 -0.00007 1.10843 D11 -0.90698 0.00000 0.00000 -0.00006 -0.00006 -0.90704 D12 -3.05800 0.00000 0.00000 -0.00005 -0.00005 -3.05805 D13 -1.08066 0.00000 0.00000 -0.00007 -0.00007 -1.08073 D14 -3.09614 0.00000 0.00000 -0.00006 -0.00006 -3.09620 D15 1.03603 0.00000 0.00000 -0.00005 -0.00005 1.03598 D16 -3.07729 0.00000 0.00000 -0.00008 -0.00008 -3.07737 D17 1.19041 0.00000 0.00000 -0.00007 -0.00007 1.19034 D18 -0.96061 0.00000 0.00000 -0.00006 -0.00006 -0.96067 D19 3.02300 0.00000 0.00000 0.00007 0.00007 3.02306 D20 -1.15277 0.00000 0.00000 0.00007 0.00007 -1.15270 D21 0.93025 0.00000 0.00000 0.00007 0.00007 0.93031 D22 -1.08343 0.00000 0.00000 0.00005 0.00005 -1.08337 D23 1.02400 0.00000 0.00000 0.00006 0.00006 1.02405 D24 3.10701 0.00000 0.00000 0.00005 0.00005 3.10707 D25 0.98824 0.00000 0.00000 0.00007 0.00007 0.98831 D26 3.09566 0.00000 0.00000 0.00007 0.00007 3.09573 D27 -1.10451 0.00000 0.00000 0.00007 0.00007 -1.10444 D28 1.11956 0.00000 0.00000 0.00009 0.00009 1.11966 D29 -0.98983 0.00000 0.00000 0.00012 0.00012 -0.98972 D30 -3.09849 0.00000 0.00000 0.00009 0.00009 -3.09840 D31 -1.03116 0.00000 0.00000 -0.00005 -0.00005 -1.03121 D32 3.10169 0.00000 0.00000 -0.00004 -0.00004 3.10165 D33 0.92314 0.00000 0.00000 -0.00005 -0.00005 0.92310 D34 1.08505 0.00000 0.00000 -0.00003 -0.00003 1.08502 D35 -1.06529 0.00000 0.00000 -0.00001 -0.00001 -1.06530 D36 3.03935 0.00000 0.00000 -0.00002 -0.00002 3.03933 D37 3.10034 0.00000 0.00000 -0.00003 -0.00003 3.10031 D38 0.95000 0.00000 0.00000 -0.00002 -0.00002 0.94999 D39 -1.22854 0.00000 0.00000 -0.00003 -0.00003 -1.22857 D40 1.05160 0.00000 0.00000 0.00002 0.00002 1.05163 D41 -3.14044 0.00000 0.00000 0.00002 0.00002 -3.14042 D42 -1.04049 0.00000 0.00000 0.00002 0.00002 -1.04047 D43 -1.10568 0.00000 0.00000 0.00003 0.00003 -1.10565 D44 0.98546 0.00000 0.00000 0.00003 0.00003 0.98549 D45 3.08541 0.00000 0.00000 0.00003 0.00003 3.08544 D46 -3.04643 0.00000 0.00000 0.00003 0.00003 -3.04640 D47 -0.95529 0.00000 0.00000 0.00002 0.00002 -0.95526 D48 1.14466 0.00000 0.00000 0.00003 0.00003 1.14469 D49 1.04663 0.00000 0.00000 0.00005 0.00005 1.04668 D50 3.10060 0.00000 0.00000 0.00007 0.00007 3.10067 D51 -1.14801 0.00000 0.00000 0.00007 0.00007 -1.14794 D52 1.58461 -0.00001 0.00000 -0.00001 -0.00001 1.58459 D53 -0.39768 0.00000 0.00000 -0.00043 -0.00043 -0.39810 D54 0.37095 0.00000 0.00000 0.00034 0.00034 0.37129 D55 -1.56181 0.00001 0.00000 0.00006 0.00006 -1.56175 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.494628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5318 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5204 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4534 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5231 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5174 -DE/DX = 0.0 ! ! R13 R(9,22) 1.441 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0884 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3527 -DE/DX = 0.0 ! ! R21 R(20,21) 1.1797 -DE/DX = 0.0 ! ! R22 R(21,23) 1.1869 -DE/DX = 0.0 ! ! R23 R(22,23) 1.3548 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7481 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5989 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9907 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7805 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4479 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2292 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1161 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.4307 -DE/DX = 0.0 ! ! A9 A(1,5,19) 108.974 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1416 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0832 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.8146 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0131 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0292 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7822 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6131 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.0642 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9561 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6077 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.3419 -DE/DX = 0.0 ! ! A21 A(6,9,22) 111.3767 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8966 -DE/DX = 0.0 ! ! A23 A(10,9,22) 101.4108 -DE/DX = 0.0 ! ! A24 A(11,9,22) 110.6871 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.9263 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.436 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3251 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6022 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.703 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.802 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.4077 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.782 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1829 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9261 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.0436 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4273 -DE/DX = 0.0 ! ! A37 A(5,19,20) 112.1427 -DE/DX = 0.0 ! ! A38 A(19,20,21) 102.6159 -DE/DX = 0.0 ! ! A39 A(20,21,23) 164.7712 -DE/DX = 0.0 ! ! A40 A(9,22,23) 111.183 -DE/DX = 0.0 ! ! A41 A(21,23,22) 102.7126 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.7942 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.6036 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 177.3663 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.2489 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.3532 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -62.5906 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.4859 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -55.1162 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 57.6465 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 63.5123 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -51.9663 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -175.2104 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -61.9173 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -177.3959 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.36 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -176.3159 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 68.2054 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -55.0387 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.2049 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.0486 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.2993 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -62.0757 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 58.6708 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.0186 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 56.6219 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 177.3684 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.2837 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 64.1463 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -56.7133 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -177.5306 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -59.0809 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 177.7137 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 52.8921 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 62.1689 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -61.0364 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 174.142 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 177.6366 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 54.4313 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -70.3903 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 60.2525 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.9341 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -59.6158 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -63.3507 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 56.4627 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 176.781 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -174.5473 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -54.7339 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 65.5843 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 59.9675 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) 177.6515 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -65.776 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) 90.7913 -DE/DX = 0.0 ! ! D53 D(19,20,21,23) -22.7852 -DE/DX = 0.0 ! ! D54 D(20,21,23,22) 21.2539 -DE/DX = 0.0 ! ! 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1123,0.00000328,-0.00000150\\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 5 days 8 hours 16 minutes 25.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 18:39:23 2017.