Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224505/Gau-20833.inp" -scrdir="/scratch/7224505/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 20838. 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 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-14-ts002.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.72246 1.06124 1.01111 1 -1.89941 0.56974 1.97928 1 -1.21761 2.01536 1.18503 1 -2.69021 1.25127 0.54174 6 -0.84143 0.19766 0.14074 1 -0.50192 0.90635 -0.95208 6 0.66936 0.13974 0.50604 1 0.81618 0.19687 1.59406 6 1.44433 -1.0434 -0.07783 1 1.31669 -1.05275 -1.16566 1 1.00164 -1.97103 0.30638 6 2.93426 -0.98373 0.27948 1 3.08659 -1.00527 1.36653 1 3.46657 -1.84081 -0.14837 1 3.39457 -0.0692 -0.10788 8 -1.29809 -1.07122 -0.15375 8 -2.7378 -1.0358 -0.39771 1 -2.78885 -1.74665 -1.06322 8 1.12187 1.41394 0.01445 8 0.55294 1.50771 -1.29962 Add virtual bond connecting atoms C5 and H6 Dist= 2.54D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1001 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5098 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.346 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5554 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3803 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.263 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5301 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4387 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0973 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5333 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0979 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4607 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9751 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.435 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9138 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2649 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.2217 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0049 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.7473 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.6425 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.3049 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.9175 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 117.1122 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 88.0106 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 113.2179 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.7074 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.2173 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 111.1135 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 115.5385 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 101.0855 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 110.4988 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 104.4848 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 113.2736 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 109.0597 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.405 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 111.9085 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.0685 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.1815 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.0785 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.3942 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.5223 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.0173 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.6876 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.9633 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1183 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 109.842 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 98.5066 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.2444 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.7534 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -171.7952 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -74.5018 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 58.7199 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -52.4669 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 44.8265 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 178.0482 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 67.841 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 165.1343 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -61.644 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 103.2509 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -14.5002 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -125.1255 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 34.5142 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 161.4223 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -75.9044 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 144.0753 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -89.0166 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 33.6567 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -101.9354 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) 24.9727 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 147.646 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 39.3512 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) -87.7748 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) 175.7062 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -12.4639 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 55.1854 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) -61.0618 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) 177.3506 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -177.5972 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 66.1556 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -55.432 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) -60.7579 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -177.0051 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 61.4073 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -46.9008 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -162.3513 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 77.3282 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 60.2626 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.9375 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.093 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.216 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.5412 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.4284 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.3568 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.3181 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 179.2877 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 147.3021 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 35.292 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722460 1.061239 1.011106 2 1 0 -1.899411 0.569736 1.979282 3 1 0 -1.217614 2.015356 1.185033 4 1 0 -2.690212 1.251267 0.541736 5 6 0 -0.841434 0.197661 0.140738 6 1 0 -0.501924 0.906345 -0.952078 7 6 0 0.669360 0.139743 0.506038 8 1 0 0.816178 0.196873 1.594055 9 6 0 1.444325 -1.043398 -0.077833 10 1 0 1.316686 -1.052751 -1.165662 11 1 0 1.001644 -1.971028 0.306382 12 6 0 2.934260 -0.983732 0.279477 13 1 0 3.086586 -1.005265 1.366530 14 1 0 3.466573 -1.840813 -0.148374 15 1 0 3.394573 -0.069197 -0.107880 16 8 0 -1.298090 -1.071220 -0.153750 17 8 0 -2.737795 -1.035801 -0.397707 18 1 0 -2.788851 -1.746646 -1.063216 19 8 0 1.121873 1.413939 0.014453 20 8 0 0.552944 1.507713 -1.299616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100114 0.000000 3 H 1.093371 1.784796 0.000000 4 H 1.092228 1.776623 1.779384 0.000000 5 C 1.509806 2.153601 2.129807 2.165379 0.000000 6 H 2.316850 3.264835 2.511844 2.671901 1.346011 7 C 2.612480 2.992311 2.745839 3.538853 1.555409 8 H 2.744384 2.768005 2.758712 3.809710 2.204497 9 C 3.955226 4.244348 4.246967 4.769041 2.610114 10 H 4.294611 4.781884 4.621875 4.927366 2.815616 11 H 4.136668 4.203593 4.646331 4.905953 2.850892 12 C 5.138310 5.354155 5.201213 6.057944 3.958637 13 H 5.246302 5.264623 5.261486 6.256486 4.287066 14 H 6.057422 6.255514 6.212055 6.924104 4.774713 15 H 5.358548 5.726321 5.223912 6.260210 4.251680 16 O 2.466650 2.757562 3.365378 2.795648 1.380332 17 O 2.722726 2.988430 3.758401 2.472953 2.325411 18 H 3.650236 3.926006 4.655756 3.401923 3.003709 19 O 3.034460 3.701539 2.684243 3.851815 2.312975 20 O 3.273567 4.200597 3.092904 3.738235 2.394816 6 7 8 9 10 6 H 0.000000 7 C 2.021308 0.000000 8 H 2.953563 1.099364 0.000000 9 C 2.890275 1.530130 2.174408 0.000000 10 H 2.681607 2.153057 3.070522 1.095332 0.000000 11 H 3.481912 2.146073 2.528299 1.097308 1.763348 12 C 4.110533 2.538365 2.758299 1.533342 2.170193 13 H 4.680556 2.809710 2.579080 2.187387 3.089789 14 H 4.893034 3.489306 3.769989 2.174933 2.505580 15 H 4.104515 2.801310 3.100886 2.180238 2.530592 16 O 2.276394 2.402626 3.022087 2.743607 2.803812 17 O 3.013035 3.715826 4.256445 4.194342 4.126604 18 H 3.504390 4.240312 4.882068 4.402876 4.165023 19 O 1.956668 1.438749 2.017385 2.480120 2.741383 20 O 1.263001 2.268321 3.187621 2.965718 2.675298 11 12 13 14 15 11 H 0.000000 12 C 2.170364 0.000000 13 H 2.530533 1.097885 0.000000 14 H 2.509907 1.095902 1.771289 0.000000 15 H 3.084588 1.094672 1.773405 1.773541 0.000000 16 O 2.512002 4.255364 4.641227 4.826419 4.798671 17 O 3.918392 5.712574 6.085793 6.261341 6.214842 18 H 4.036583 5.927804 6.401099 6.322668 6.477749 19 O 3.399659 3.017252 3.397169 4.014666 2.716583 20 O 3.857745 3.790976 4.454518 4.585545 3.461464 16 17 18 19 20 16 O 0.000000 17 O 1.460657 0.000000 18 H 1.872351 0.975095 0.000000 19 O 3.472827 4.590004 5.142415 0.000000 20 O 3.374942 4.255804 4.670581 1.435009 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722460 1.061239 1.011106 2 1 0 -1.899411 0.569736 1.979282 3 1 0 -1.217614 2.015356 1.185033 4 1 0 -2.690212 1.251267 0.541736 5 6 0 -0.841434 0.197661 0.140738 6 1 0 -0.501924 0.906345 -0.952078 7 6 0 0.669360 0.139743 0.506038 8 1 0 0.816178 0.196873 1.594055 9 6 0 1.444325 -1.043398 -0.077833 10 1 0 1.316686 -1.052751 -1.165662 11 1 0 1.001644 -1.971028 0.306382 12 6 0 2.934260 -0.983732 0.279477 13 1 0 3.086586 -1.005265 1.366530 14 1 0 3.466573 -1.840813 -0.148374 15 1 0 3.394573 -0.069197 -0.107880 16 8 0 -1.298090 -1.071220 -0.153750 17 8 0 -2.737795 -1.035801 -0.397707 18 1 0 -2.788851 -1.746646 -1.063216 19 8 0 1.121873 1.413939 0.014453 20 8 0 0.552944 1.507713 -1.299616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2844769 1.0806870 0.8878957 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.6002314820 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 504.5889339822 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.807624352 A.U. after 20 cycles NFock= 20 Conv=0.80D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7601, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.90192746D+02 **** Warning!!: The largest beta MO coefficient is 0.93260289D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-01 7.96D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-02 1.95D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.81D-04 3.38D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-05 4.02D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-07 5.27D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-09 4.95D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-11 4.47D-07. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.49D-13 4.00D-08. 16 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-14 6.85D-09. 6 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-14 4.93D-09. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 468 with 63 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) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36448 -19.34427 -19.30953 -19.29898 -10.38316 Alpha occ. eigenvalues -- -10.36245 -10.29864 -10.29103 -10.27694 -1.26553 Alpha occ. eigenvalues -- -1.21844 -1.06711 -0.97764 -0.88559 -0.86842 Alpha occ. eigenvalues -- -0.79167 -0.71782 -0.67764 -0.64695 -0.63854 Alpha occ. eigenvalues -- -0.59584 -0.56897 -0.55114 -0.54451 -0.52090 Alpha occ. eigenvalues -- -0.50974 -0.49356 -0.48787 -0.47573 -0.45730 Alpha occ. eigenvalues -- -0.44444 -0.43612 -0.42565 -0.42180 -0.40013 Alpha occ. eigenvalues -- -0.33279 -0.30834 Alpha virt. eigenvalues -- 0.02276 0.03301 0.03526 0.04476 0.04912 Alpha virt. eigenvalues -- 0.05192 0.05819 0.06163 0.06483 0.06909 Alpha virt. eigenvalues -- 0.07866 0.07992 0.10014 0.10478 0.11105 Alpha virt. eigenvalues -- 0.11476 0.11751 0.12182 0.12566 0.12890 Alpha virt. eigenvalues -- 0.13473 0.13740 0.14275 0.14823 0.15076 Alpha virt. eigenvalues -- 0.15603 0.15831 0.16760 0.16852 0.17118 Alpha virt. eigenvalues -- 0.18282 0.19292 0.19527 0.19926 0.20450 Alpha virt. eigenvalues -- 0.20644 0.21416 0.21922 0.22657 0.23018 Alpha virt. eigenvalues -- 0.24106 0.24193 0.24266 0.24980 0.25536 Alpha virt. eigenvalues -- 0.26156 0.26516 0.27091 0.27503 0.27809 Alpha virt. eigenvalues -- 0.28199 0.28353 0.29360 0.29811 0.30957 Alpha virt. eigenvalues -- 0.31364 0.32150 0.32471 0.33249 0.33540 Alpha virt. eigenvalues -- 0.33698 0.34532 0.34712 0.35274 0.35466 Alpha virt. eigenvalues -- 0.35825 0.36455 0.37256 0.37405 0.38096 Alpha virt. eigenvalues -- 0.38421 0.38739 0.39367 0.39541 0.39867 Alpha virt. eigenvalues -- 0.40515 0.40900 0.41609 0.41674 0.42221 Alpha virt. eigenvalues -- 0.42350 0.42494 0.43293 0.43762 0.44135 Alpha virt. eigenvalues -- 0.44891 0.45103 0.45865 0.46359 0.46859 Alpha virt. eigenvalues -- 0.47563 0.47919 0.48559 0.49841 0.50014 Alpha virt. eigenvalues -- 0.50930 0.51534 0.51770 0.52355 0.52913 Alpha virt. eigenvalues -- 0.53254 0.53724 0.54092 0.54628 0.55158 Alpha virt. eigenvalues -- 0.55396 0.55850 0.56588 0.57823 0.58013 Alpha virt. eigenvalues -- 0.58104 0.59273 0.59541 0.60443 0.61640 Alpha virt. eigenvalues -- 0.61858 0.62529 0.63419 0.64746 0.65559 Alpha virt. eigenvalues -- 0.66181 0.67224 0.67714 0.68486 0.69133 Alpha virt. eigenvalues -- 0.71061 0.71682 0.72388 0.72857 0.73157 Alpha virt. eigenvalues -- 0.74203 0.74594 0.75791 0.76008 0.76557 Alpha virt. eigenvalues -- 0.77002 0.77722 0.78329 0.78613 0.79100 Alpha virt. eigenvalues -- 0.79464 0.80708 0.81792 0.82327 0.82492 Alpha virt. eigenvalues -- 0.82790 0.83458 0.84868 0.85631 0.85767 Alpha virt. eigenvalues -- 0.86781 0.87362 0.87541 0.88511 0.89044 Alpha virt. eigenvalues -- 0.89193 0.90024 0.90493 0.91031 0.91512 Alpha virt. eigenvalues -- 0.91837 0.93469 0.94120 0.94875 0.95043 Alpha virt. eigenvalues -- 0.95379 0.95551 0.96595 0.97378 0.97560 Alpha virt. eigenvalues -- 0.97937 0.98592 0.99420 1.00292 1.00799 Alpha virt. eigenvalues -- 1.01875 1.02949 1.03198 1.04106 1.04199 Alpha virt. eigenvalues -- 1.04759 1.04868 1.06247 1.06686 1.07732 Alpha virt. eigenvalues -- 1.08418 1.09042 1.09603 1.11141 1.11281 Alpha virt. eigenvalues -- 1.11603 1.12119 1.13332 1.13478 1.14722 Alpha virt. eigenvalues -- 1.15053 1.16181 1.16691 1.16791 1.17725 Alpha virt. eigenvalues -- 1.18158 1.18911 1.19927 1.20276 1.21351 Alpha virt. eigenvalues -- 1.22497 1.23161 1.23676 1.24639 1.25704 Alpha virt. eigenvalues -- 1.25777 1.26525 1.28314 1.28640 1.29889 Alpha virt. eigenvalues -- 1.30121 1.30915 1.31950 1.32492 1.33007 Alpha virt. eigenvalues -- 1.34414 1.35759 1.35866 1.36754 1.37589 Alpha virt. eigenvalues -- 1.38652 1.40210 1.40958 1.41711 1.42190 Alpha virt. eigenvalues -- 1.43006 1.44106 1.44290 1.45353 1.46412 Alpha virt. eigenvalues -- 1.46611 1.47279 1.48064 1.49080 1.49692 Alpha virt. eigenvalues -- 1.51132 1.51636 1.52107 1.52765 1.53666 Alpha virt. eigenvalues -- 1.54739 1.55439 1.55917 1.56671 1.57450 Alpha virt. eigenvalues -- 1.58265 1.59291 1.59395 1.60451 1.60495 Alpha virt. eigenvalues -- 1.61654 1.62310 1.62825 1.64097 1.64279 Alpha virt. eigenvalues -- 1.64794 1.65552 1.66587 1.67143 1.67583 Alpha virt. eigenvalues -- 1.68564 1.69682 1.70620 1.71485 1.72363 Alpha virt. eigenvalues -- 1.72772 1.73786 1.74433 1.74716 1.76352 Alpha virt. eigenvalues -- 1.76533 1.78035 1.78263 1.79910 1.80325 Alpha virt. eigenvalues -- 1.81106 1.82081 1.82562 1.83473 1.83794 Alpha virt. eigenvalues -- 1.85768 1.85937 1.87493 1.88174 1.88675 Alpha virt. eigenvalues -- 1.89527 1.89876 1.90713 1.92006 1.93407 Alpha virt. eigenvalues -- 1.94290 1.95195 1.96162 1.96767 1.98580 Alpha virt. eigenvalues -- 1.99065 2.00538 2.02362 2.03638 2.04302 Alpha virt. eigenvalues -- 2.06023 2.06514 2.07379 2.07924 2.10086 Alpha virt. eigenvalues -- 2.11220 2.11629 2.12615 2.13939 2.14351 Alpha virt. eigenvalues -- 2.15575 2.17041 2.17538 2.18526 2.19548 Alpha virt. eigenvalues -- 2.20751 2.21352 2.22560 2.24613 2.25027 Alpha virt. eigenvalues -- 2.25795 2.27069 2.27664 2.29495 2.30475 Alpha virt. eigenvalues -- 2.32207 2.32660 2.33398 2.36495 2.37675 Alpha virt. eigenvalues -- 2.38270 2.39425 2.41876 2.42647 2.45787 Alpha virt. eigenvalues -- 2.46007 2.46916 2.48551 2.50737 2.51563 Alpha virt. eigenvalues -- 2.52242 2.53436 2.56033 2.56576 2.59251 Alpha virt. eigenvalues -- 2.60168 2.61565 2.64593 2.65020 2.67610 Alpha virt. eigenvalues -- 2.69160 2.70095 2.71604 2.72827 2.74375 Alpha virt. eigenvalues -- 2.75378 2.76521 2.76953 2.79116 2.81891 Alpha virt. eigenvalues -- 2.85602 2.86112 2.88772 2.89404 2.92084 Alpha virt. eigenvalues -- 2.94345 2.96007 2.98112 2.98975 2.99876 Alpha virt. eigenvalues -- 3.00531 3.03442 3.05957 3.08153 3.11722 Alpha virt. eigenvalues -- 3.12837 3.15728 3.17263 3.19380 3.20470 Alpha virt. eigenvalues -- 3.21722 3.23038 3.24785 3.26011 3.26623 Alpha virt. eigenvalues -- 3.27962 3.30476 3.32922 3.33928 3.36638 Alpha virt. eigenvalues -- 3.37505 3.38209 3.40188 3.41932 3.43427 Alpha virt. eigenvalues -- 3.43990 3.45250 3.46250 3.46852 3.47390 Alpha virt. eigenvalues -- 3.47586 3.50277 3.50764 3.52823 3.53270 Alpha virt. eigenvalues -- 3.54167 3.55133 3.56883 3.58128 3.60997 Alpha virt. eigenvalues -- 3.62248 3.63491 3.64611 3.65330 3.66453 Alpha virt. eigenvalues -- 3.67568 3.68673 3.70660 3.71478 3.73145 Alpha virt. eigenvalues -- 3.73459 3.73746 3.75972 3.77090 3.77990 Alpha virt. eigenvalues -- 3.79315 3.80472 3.81683 3.84556 3.86536 Alpha virt. eigenvalues -- 3.86803 3.87960 3.89382 3.91194 3.91465 Alpha virt. eigenvalues -- 3.93228 3.94835 3.97119 3.97425 4.00152 Alpha virt. eigenvalues -- 4.00809 4.02034 4.02304 4.03643 4.04817 Alpha virt. eigenvalues -- 4.05504 4.07239 4.08456 4.09031 4.10286 Alpha virt. eigenvalues -- 4.11456 4.12663 4.13921 4.14287 4.18555 Alpha virt. eigenvalues -- 4.19424 4.20205 4.22222 4.23974 4.25687 Alpha virt. eigenvalues -- 4.26037 4.27501 4.29607 4.32261 4.33782 Alpha virt. eigenvalues -- 4.34961 4.35645 4.37443 4.38008 4.40352 Alpha virt. eigenvalues -- 4.41683 4.42303 4.44979 4.46422 4.47541 Alpha virt. eigenvalues -- 4.48433 4.49635 4.50239 4.52247 4.54473 Alpha virt. eigenvalues -- 4.56094 4.57837 4.58589 4.59876 4.60998 Alpha virt. eigenvalues -- 4.62787 4.64202 4.66385 4.67125 4.67568 Alpha virt. eigenvalues -- 4.68105 4.69871 4.73028 4.73904 4.76615 Alpha virt. eigenvalues -- 4.78935 4.79881 4.81218 4.83539 4.86905 Alpha virt. eigenvalues -- 4.88378 4.89980 4.90859 4.92265 4.93453 Alpha virt. eigenvalues -- 4.94497 4.97020 4.99119 5.00867 5.01850 Alpha virt. eigenvalues -- 5.04260 5.05710 5.06818 5.07647 5.08906 Alpha virt. eigenvalues -- 5.10538 5.12458 5.14051 5.15735 5.16978 Alpha virt. eigenvalues -- 5.18593 5.20369 5.21412 5.22753 5.23270 Alpha virt. eigenvalues -- 5.25309 5.26937 5.30034 5.34020 5.34825 Alpha virt. eigenvalues -- 5.39007 5.39434 5.39646 5.42627 5.44433 Alpha virt. eigenvalues -- 5.47178 5.49638 5.50655 5.53827 5.56044 Alpha virt. eigenvalues -- 5.59592 5.60974 5.62824 5.68480 5.70658 Alpha virt. eigenvalues -- 5.73472 5.75547 5.78405 5.83900 5.84978 Alpha virt. eigenvalues -- 5.88438 5.90237 5.93633 5.94936 5.97207 Alpha virt. eigenvalues -- 5.99712 6.00297 6.03424 6.05857 6.12574 Alpha virt. eigenvalues -- 6.16108 6.20728 6.21565 6.28404 6.32596 Alpha virt. eigenvalues -- 6.36442 6.40338 6.41878 6.45543 6.47374 Alpha virt. eigenvalues -- 6.49724 6.52981 6.55812 6.56444 6.59222 Alpha virt. eigenvalues -- 6.60405 6.62795 6.66411 6.67423 6.68454 Alpha virt. eigenvalues -- 6.71528 6.74435 6.77670 6.78631 6.79549 Alpha virt. eigenvalues -- 6.84677 6.87241 6.89159 6.90701 6.93151 Alpha virt. eigenvalues -- 6.96259 6.97606 6.99621 7.01376 7.04939 Alpha virt. eigenvalues -- 7.05811 7.06568 7.10025 7.14194 7.16899 Alpha virt. eigenvalues -- 7.21223 7.25004 7.29164 7.34727 7.43512 Alpha virt. eigenvalues -- 7.47133 7.50871 7.52041 7.60971 7.70530 Alpha virt. eigenvalues -- 7.86482 7.91732 7.94891 8.09684 8.29633 Alpha virt. eigenvalues -- 8.36358 13.92089 14.63844 15.16380 15.39922 Alpha virt. eigenvalues -- 17.00455 17.23253 17.79932 18.57158 18.92968 Beta occ. eigenvalues -- -19.36085 -19.34406 -19.30899 -19.28813 -10.37639 Beta occ. eigenvalues -- -10.36248 -10.29848 -10.29105 -10.27693 -1.25987 Beta occ. eigenvalues -- -1.20754 -1.06154 -0.95922 -0.87889 -0.86275 Beta occ. eigenvalues -- -0.78787 -0.71148 -0.67108 -0.64099 -0.62229 Beta occ. eigenvalues -- -0.58780 -0.56204 -0.54195 -0.53799 -0.51219 Beta occ. eigenvalues -- -0.50604 -0.49012 -0.47603 -0.47069 -0.45218 Beta occ. eigenvalues -- -0.43660 -0.42951 -0.41855 -0.41308 -0.37932 Beta occ. eigenvalues -- -0.31920 Beta virt. eigenvalues -- -0.04875 0.02388 0.03388 0.03700 0.04573 Beta virt. eigenvalues -- 0.05034 0.05323 0.05962 0.06264 0.06673 Beta virt. eigenvalues -- 0.07033 0.07920 0.08101 0.10186 0.10649 Beta virt. eigenvalues -- 0.11204 0.11647 0.11796 0.12305 0.12898 Beta virt. eigenvalues -- 0.12972 0.13570 0.13844 0.14352 0.14922 Beta virt. eigenvalues -- 0.15153 0.15745 0.15945 0.16826 0.16926 Beta virt. eigenvalues -- 0.17242 0.18461 0.19408 0.19984 0.20015 Beta virt. eigenvalues -- 0.20645 0.20774 0.21640 0.22085 0.22807 Beta virt. eigenvalues -- 0.23150 0.24228 0.24402 0.24433 0.25156 Beta virt. eigenvalues -- 0.25844 0.26361 0.26630 0.27252 0.27633 Beta virt. eigenvalues -- 0.27907 0.28371 0.28853 0.29579 0.30044 Beta virt. eigenvalues -- 0.31217 0.31478 0.32245 0.32640 0.33464 Beta virt. eigenvalues -- 0.33606 0.33884 0.34753 0.34977 0.35529 Beta virt. eigenvalues -- 0.35580 0.36002 0.36628 0.37381 0.37530 Beta virt. eigenvalues -- 0.38190 0.38594 0.38915 0.39501 0.39669 Beta virt. eigenvalues -- 0.40141 0.40700 0.41064 0.41729 0.41776 Beta virt. eigenvalues -- 0.42338 0.42422 0.42652 0.43340 0.43909 Beta virt. eigenvalues -- 0.44284 0.45008 0.45244 0.45938 0.46454 Beta virt. eigenvalues -- 0.46997 0.47614 0.48070 0.48630 0.49927 Beta virt. eigenvalues -- 0.50244 0.51009 0.51585 0.51901 0.52424 Beta virt. eigenvalues -- 0.53046 0.53497 0.53796 0.54185 0.54819 Beta virt. eigenvalues -- 0.55244 0.55653 0.56010 0.56632 0.57955 Beta virt. eigenvalues -- 0.58094 0.58151 0.59339 0.59759 0.60567 Beta virt. eigenvalues -- 0.61825 0.61941 0.62589 0.63514 0.64890 Beta virt. eigenvalues -- 0.65647 0.66267 0.67328 0.67935 0.68589 Beta virt. eigenvalues -- 0.69279 0.71233 0.71782 0.72517 0.72939 Beta virt. eigenvalues -- 0.73246 0.74256 0.74731 0.75854 0.76111 Beta virt. eigenvalues -- 0.76626 0.77103 0.77782 0.78410 0.78668 Beta virt. eigenvalues -- 0.79243 0.79560 0.80962 0.81849 0.82377 Beta virt. eigenvalues -- 0.82601 0.82867 0.83566 0.84954 0.85717 Beta virt. eigenvalues -- 0.85818 0.86874 0.87412 0.87609 0.88655 Beta virt. eigenvalues -- 0.89129 0.89306 0.90104 0.90603 0.91087 Beta virt. eigenvalues -- 0.91579 0.91901 0.93523 0.94253 0.94950 Beta virt. eigenvalues -- 0.95116 0.95477 0.95656 0.96742 0.97512 Beta virt. eigenvalues -- 0.97707 0.98046 0.98752 0.99476 1.00389 Beta virt. eigenvalues -- 1.00967 1.01984 1.03002 1.03290 1.04180 Beta virt. eigenvalues -- 1.04323 1.04898 1.05101 1.06540 1.06806 Beta virt. eigenvalues -- 1.07854 1.08489 1.09187 1.09696 1.11235 Beta virt. eigenvalues -- 1.11361 1.11674 1.12193 1.13406 1.13556 Beta virt. eigenvalues -- 1.14786 1.15107 1.16240 1.16734 1.16871 Beta virt. eigenvalues -- 1.17758 1.18203 1.19123 1.20090 1.20339 Beta virt. eigenvalues -- 1.21434 1.22546 1.23239 1.23787 1.24743 Beta virt. eigenvalues -- 1.25763 1.25834 1.26598 1.28343 1.28671 Beta virt. eigenvalues -- 1.29974 1.30206 1.30976 1.32057 1.32597 Beta virt. eigenvalues -- 1.33075 1.34600 1.35841 1.35974 1.36801 Beta virt. eigenvalues -- 1.37675 1.38736 1.40405 1.41097 1.41858 Beta virt. eigenvalues -- 1.42289 1.43153 1.44213 1.44413 1.45478 Beta virt. eigenvalues -- 1.46503 1.46714 1.47373 1.48168 1.49181 Beta virt. eigenvalues -- 1.49782 1.51295 1.51725 1.52187 1.52859 Beta virt. eigenvalues -- 1.53860 1.54955 1.55510 1.56056 1.56775 Beta virt. eigenvalues -- 1.57603 1.58363 1.59399 1.59475 1.60563 Beta virt. eigenvalues -- 1.60626 1.61795 1.62409 1.62942 1.64214 Beta virt. eigenvalues -- 1.64458 1.64872 1.65806 1.66705 1.67280 Beta virt. eigenvalues -- 1.67712 1.68664 1.69875 1.70741 1.71758 Beta virt. eigenvalues -- 1.72659 1.72819 1.73898 1.74651 1.74867 Beta virt. eigenvalues -- 1.76446 1.76702 1.78330 1.78534 1.80050 Beta virt. eigenvalues -- 1.80445 1.81268 1.82217 1.82695 1.83662 Beta virt. eigenvalues -- 1.83916 1.85926 1.86074 1.87589 1.88345 Beta virt. eigenvalues -- 1.88730 1.89616 1.90218 1.90917 1.92251 Beta virt. eigenvalues -- 1.93591 1.94467 1.95354 1.96314 1.96859 Beta virt. eigenvalues -- 1.98706 1.99309 2.00742 2.02570 2.03831 Beta virt. eigenvalues -- 2.04465 2.06142 2.06809 2.07608 2.08165 Beta virt. eigenvalues -- 2.10215 2.11395 2.11812 2.12706 2.14079 Beta virt. eigenvalues -- 2.14465 2.15754 2.17155 2.17757 2.18836 Beta virt. eigenvalues -- 2.19725 2.21041 2.21500 2.22721 2.24755 Beta virt. eigenvalues -- 2.25195 2.25943 2.27304 2.27832 2.29676 Beta virt. eigenvalues -- 2.31040 2.32336 2.32900 2.33724 2.36701 Beta virt. eigenvalues -- 2.37985 2.38481 2.39653 2.42233 2.43110 Beta virt. eigenvalues -- 2.45940 2.46277 2.47285 2.48900 2.51065 Beta virt. eigenvalues -- 2.51828 2.52579 2.53687 2.56347 2.56792 Beta virt. eigenvalues -- 2.59578 2.60476 2.61998 2.64817 2.65192 Beta virt. eigenvalues -- 2.67862 2.69370 2.70302 2.71776 2.73008 Beta virt. eigenvalues -- 2.74603 2.75618 2.76821 2.77285 2.79356 Beta virt. eigenvalues -- 2.82188 2.85854 2.86376 2.89045 2.89610 Beta virt. eigenvalues -- 2.92318 2.94572 2.96294 2.98534 2.99865 Beta virt. eigenvalues -- 3.00120 3.00987 3.03634 3.06236 3.08361 Beta virt. eigenvalues -- 3.12019 3.13224 3.16013 3.17591 3.19649 Beta virt. eigenvalues -- 3.20720 3.22079 3.23304 3.25053 3.26340 Beta virt. eigenvalues -- 3.26872 3.28189 3.30950 3.33098 3.34227 Beta virt. eigenvalues -- 3.36807 3.37789 3.38476 3.40366 3.42265 Beta virt. eigenvalues -- 3.43719 3.44199 3.45478 3.46724 3.47013 Beta virt. eigenvalues -- 3.47547 3.47939 3.50417 3.50928 3.53178 Beta virt. eigenvalues -- 3.53640 3.54326 3.55624 3.57024 3.58429 Beta virt. eigenvalues -- 3.61286 3.62696 3.63743 3.64852 3.65576 Beta virt. eigenvalues -- 3.66621 3.67764 3.68871 3.70891 3.71703 Beta virt. eigenvalues -- 3.73386 3.73702 3.74130 3.76278 3.77324 Beta virt. eigenvalues -- 3.78309 3.79468 3.80750 3.81968 3.84832 Beta virt. eigenvalues -- 3.86770 3.87095 3.88416 3.89651 3.91555 Beta virt. eigenvalues -- 3.92058 3.93619 3.95063 3.97332 3.97893 Beta virt. eigenvalues -- 4.00277 4.01249 4.02268 4.02605 4.03752 Beta virt. eigenvalues -- 4.05094 4.05656 4.07600 4.08573 4.09261 Beta virt. eigenvalues -- 4.10609 4.12001 4.12822 4.14073 4.14847 Beta virt. eigenvalues -- 4.18777 4.19671 4.20513 4.22501 4.24748 Beta virt. eigenvalues -- 4.26125 4.26205 4.27708 4.29999 4.32438 Beta virt. eigenvalues -- 4.34207 4.35115 4.35887 4.37733 4.38302 Beta virt. eigenvalues -- 4.40738 4.42203 4.42687 4.45374 4.46551 Beta virt. eigenvalues -- 4.47742 4.48631 4.49907 4.50487 4.52494 Beta virt. eigenvalues -- 4.54999 4.56207 4.57999 4.58808 4.60007 Beta virt. eigenvalues -- 4.61279 4.63070 4.64419 4.66540 4.67222 Beta virt. eigenvalues -- 4.67950 4.68351 4.70153 4.73180 4.74182 Beta virt. eigenvalues -- 4.76790 4.79139 4.80104 4.81395 4.83868 Beta virt. eigenvalues -- 4.87175 4.88639 4.90181 4.90984 4.92364 Beta virt. eigenvalues -- 4.93647 4.94766 4.97401 4.99264 5.00975 Beta virt. eigenvalues -- 5.02029 5.04363 5.05859 5.06907 5.07850 Beta virt. eigenvalues -- 5.09203 5.10694 5.12600 5.14169 5.15922 Beta virt. eigenvalues -- 5.17138 5.18726 5.20464 5.21499 5.22881 Beta virt. eigenvalues -- 5.23586 5.25612 5.27200 5.30200 5.34162 Beta virt. eigenvalues -- 5.35098 5.39062 5.39581 5.39788 5.42853 Beta virt. eigenvalues -- 5.44688 5.47405 5.49806 5.50935 5.54022 Beta virt. eigenvalues -- 5.56164 5.59789 5.61092 5.63063 5.68678 Beta virt. eigenvalues -- 5.71112 5.73915 5.75651 5.78765 5.84287 Beta virt. eigenvalues -- 5.85636 5.88592 5.90381 5.93748 5.95016 Beta virt. eigenvalues -- 5.97248 5.99942 6.00585 6.03645 6.06295 Beta virt. eigenvalues -- 6.12688 6.17387 6.21223 6.21858 6.28874 Beta virt. eigenvalues -- 6.33093 6.36724 6.40451 6.41998 6.45681 Beta virt. eigenvalues -- 6.48511 6.49803 6.53228 6.55847 6.57161 Beta virt. eigenvalues -- 6.60028 6.61117 6.63434 6.66642 6.67996 Beta virt. eigenvalues -- 6.69759 6.72774 6.74842 6.78087 6.79208 Beta virt. eigenvalues -- 6.80283 6.85128 6.87784 6.89462 6.91263 Beta virt. eigenvalues -- 6.93581 6.96730 6.98752 7.00316 7.02063 Beta virt. eigenvalues -- 7.06021 7.07120 7.07864 7.10645 7.15785 Beta virt. eigenvalues -- 7.17747 7.22176 7.26105 7.30406 7.35306 Beta virt. eigenvalues -- 7.44283 7.47842 7.51761 7.53453 7.62001 Beta virt. eigenvalues -- 7.71605 7.87321 7.92239 7.96591 8.09840 Beta virt. eigenvalues -- 8.29958 8.36815 13.93447 14.64330 15.16492 Beta virt. eigenvalues -- 15.40080 17.00692 17.23418 17.80062 18.57522 Beta virt. eigenvalues -- 18.93178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.060517 0.392864 0.396323 0.416566 -0.165176 -0.092734 2 H 0.392864 0.393125 -0.018535 0.003385 0.002019 -0.001678 3 H 0.396323 -0.018535 0.407733 -0.010621 -0.015167 -0.034405 4 H 0.416566 0.003385 -0.010621 0.382438 -0.042101 -0.010378 5 C -0.165176 0.002019 -0.015167 -0.042101 6.356223 0.121912 6 H -0.092734 -0.001678 -0.034405 -0.010378 0.121912 0.504760 7 C 0.064208 -0.036568 0.010554 0.010518 -0.403296 -0.067276 8 H -0.066322 0.000665 -0.049917 0.000625 -0.084305 0.044309 9 C -0.011268 0.007390 0.003230 -0.004115 0.122416 -0.027927 10 H -0.001622 0.000591 0.000000 -0.001094 -0.049735 -0.013178 11 H -0.001811 -0.000061 -0.000060 0.000049 0.035936 0.000532 12 C -0.002342 0.000949 -0.000917 0.000421 -0.015321 0.005658 13 H 0.001192 0.000238 -0.000033 -0.000019 -0.000737 -0.000067 14 H -0.000137 0.000100 0.000039 -0.000029 -0.001150 -0.000236 15 H 0.000295 -0.000033 -0.000082 0.000069 0.004597 0.001865 16 O 0.011489 0.001527 0.003508 -0.001750 -0.253389 0.009803 17 O -0.031110 -0.007324 0.009541 -0.025495 -0.100064 0.026231 18 H 0.000770 0.000965 -0.001043 0.001348 -0.004938 0.008872 19 O -0.029169 -0.002649 -0.009777 0.005755 0.071367 0.005678 20 O 0.018282 0.001020 0.024388 -0.003947 -0.190905 0.134124 7 8 9 10 11 12 1 C 0.064208 -0.066322 -0.011268 -0.001622 -0.001811 -0.002342 2 H -0.036568 0.000665 0.007390 0.000591 -0.000061 0.000949 3 H 0.010554 -0.049917 0.003230 0.000000 -0.000060 -0.000917 4 H 0.010518 0.000625 -0.004115 -0.001094 0.000049 0.000421 5 C -0.403296 -0.084305 0.122416 -0.049735 0.035936 -0.015321 6 H -0.067276 0.044309 -0.027927 -0.013178 0.000532 0.005658 7 C 6.354444 0.051689 -0.207685 -0.055553 0.009927 0.007218 8 H 0.051689 0.802575 -0.120837 0.028903 -0.005629 -0.016519 9 C -0.207685 -0.120837 5.934396 0.417312 0.376723 -0.042349 10 H -0.055553 0.028903 0.417312 0.516836 -0.069773 -0.053658 11 H 0.009927 -0.005629 0.376723 -0.069773 0.416164 -0.014707 12 C 0.007218 -0.016519 -0.042349 -0.053658 -0.014707 6.028714 13 H -0.001905 -0.018403 0.016591 -0.004588 -0.000721 0.396414 14 H -0.002520 0.003012 -0.033560 0.016735 -0.009107 0.414321 15 H -0.025696 -0.006342 0.011888 -0.011931 0.003790 0.372004 16 O 0.122081 -0.041436 0.001577 0.008096 -0.003528 -0.002942 17 O -0.023233 -0.007494 0.003705 -0.004540 -0.001402 -0.000310 18 H -0.002509 0.000880 0.001371 -0.000625 0.000619 0.000315 19 O -0.284084 0.031199 0.058720 0.008305 -0.008364 -0.007967 20 O -0.087956 0.002191 -0.009647 0.024416 -0.001367 0.006130 13 14 15 16 17 18 1 C 0.001192 -0.000137 0.000295 0.011489 -0.031110 0.000770 2 H 0.000238 0.000100 -0.000033 0.001527 -0.007324 0.000965 3 H -0.000033 0.000039 -0.000082 0.003508 0.009541 -0.001043 4 H -0.000019 -0.000029 0.000069 -0.001750 -0.025495 0.001348 5 C -0.000737 -0.001150 0.004597 -0.253389 -0.100064 -0.004938 6 H -0.000067 -0.000236 0.001865 0.009803 0.026231 0.008872 7 C -0.001905 -0.002520 -0.025696 0.122081 -0.023233 -0.002509 8 H -0.018403 0.003012 -0.006342 -0.041436 -0.007494 0.000880 9 C 0.016591 -0.033560 0.011888 0.001577 0.003705 0.001371 10 H -0.004588 0.016735 -0.011931 0.008096 -0.004540 -0.000625 11 H -0.000721 -0.009107 0.003790 -0.003528 -0.001402 0.000619 12 C 0.396414 0.414321 0.372004 -0.002942 -0.000310 0.000315 13 H 0.358910 -0.006115 0.011284 0.001358 -0.000057 0.000052 14 H -0.006115 0.355723 -0.008710 -0.002106 -0.000147 -0.000038 15 H 0.011284 -0.008710 0.341509 0.000734 0.000137 0.000034 16 O 0.001358 -0.002106 0.000734 8.766553 -0.175958 0.055108 17 O -0.000057 -0.000147 0.000137 -0.175958 8.469690 0.118166 18 H 0.000052 -0.000038 0.000034 0.055108 0.118166 0.663439 19 O -0.005280 0.001604 0.003022 0.010806 0.000205 -0.000006 20 O -0.000605 0.001110 0.004921 -0.003305 0.005527 0.000925 19 20 1 C -0.029169 0.018282 2 H -0.002649 0.001020 3 H -0.009777 0.024388 4 H 0.005755 -0.003947 5 C 0.071367 -0.190905 6 H 0.005678 0.134124 7 C -0.284084 -0.087956 8 H 0.031199 0.002191 9 C 0.058720 -0.009647 10 H 0.008305 0.024416 11 H -0.008364 -0.001367 12 C -0.007967 0.006130 13 H -0.005280 -0.000605 14 H 0.001604 0.001110 15 H 0.003022 0.004921 16 O 0.010806 -0.003305 17 O 0.000205 0.005527 18 H -0.000006 0.000925 19 O 8.862483 -0.171942 20 O -0.171942 8.743487 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001766 0.003870 0.000713 0.002948 -0.044317 0.011418 2 H 0.003870 0.019365 -0.001696 -0.001263 0.006901 -0.002158 3 H 0.000713 -0.001696 -0.000515 0.001488 -0.008873 0.002080 4 H 0.002948 -0.001263 0.001488 0.004480 -0.005833 0.003381 5 C -0.044317 0.006901 -0.008873 -0.005833 0.954980 -0.026878 6 H 0.011418 -0.002158 0.002080 0.003381 -0.026878 -0.082710 7 C 0.015757 -0.001903 -0.001244 0.000495 -0.083819 0.007922 8 H 0.001930 0.000285 0.001529 -0.000231 0.000524 -0.003041 9 C -0.001897 0.000542 -0.000156 -0.000109 0.021744 -0.002998 10 H 0.000852 -0.000073 0.000102 0.000045 -0.006398 0.000218 11 H -0.001840 0.000336 -0.000233 -0.000092 0.018946 -0.001646 12 C 0.000079 -0.000156 0.000076 0.000005 -0.005068 0.000897 13 H 0.000126 -0.000054 0.000021 0.000009 -0.001495 0.000201 14 H -0.000071 0.000011 -0.000007 -0.000003 0.000473 -0.000053 15 H 0.000183 -0.000033 0.000028 0.000011 -0.001005 0.000188 16 O 0.004438 -0.001142 0.000756 -0.000151 -0.118882 0.013129 17 O 0.003564 -0.002325 0.000499 0.001136 -0.024473 0.002436 18 H -0.001024 0.000146 -0.000043 -0.000063 0.006366 -0.000789 19 O -0.002283 0.000726 -0.000808 -0.000246 0.001044 0.001279 20 O 0.010214 -0.000951 0.002862 0.000863 -0.139694 -0.025893 7 8 9 10 11 12 1 C 0.015757 0.001930 -0.001897 0.000852 -0.001840 0.000079 2 H -0.001903 0.000285 0.000542 -0.000073 0.000336 -0.000156 3 H -0.001244 0.001529 -0.000156 0.000102 -0.000233 0.000076 4 H 0.000495 -0.000231 -0.000109 0.000045 -0.000092 0.000005 5 C -0.083819 0.000524 0.021744 -0.006398 0.018946 -0.005068 6 H 0.007922 -0.003041 -0.002998 0.000218 -0.001646 0.000897 7 C -0.011717 0.014798 -0.004248 0.009029 -0.013096 0.001327 8 H 0.014798 -0.004633 0.003969 -0.002655 0.003271 -0.000492 9 C -0.004248 0.003969 -0.001890 -0.000175 0.001266 0.001061 10 H 0.009029 -0.002655 -0.000175 -0.003119 -0.001437 0.001595 11 H -0.013096 0.003271 0.001266 -0.001437 0.008345 -0.002778 12 C 0.001327 -0.000492 0.001061 0.001595 -0.002778 0.000042 13 H 0.000705 -0.000719 -0.000143 0.000619 -0.001162 -0.000296 14 H 0.000194 0.000146 -0.000506 -0.000358 0.000100 0.000679 15 H -0.000895 -0.000128 0.000731 0.000228 0.000164 -0.000555 16 O 0.017985 0.000236 -0.006487 0.002336 -0.005878 0.001312 17 O 0.004549 -0.000105 -0.000661 0.000555 -0.002029 0.000195 18 H -0.000787 -0.000059 0.000021 -0.000046 0.000203 -0.000052 19 O 0.012912 -0.002816 -0.005968 0.001024 -0.000805 0.000656 20 O 0.017577 0.001119 -0.001450 -0.001252 -0.001213 0.000113 13 14 15 16 17 18 1 C 0.000126 -0.000071 0.000183 0.004438 0.003564 -0.001024 2 H -0.000054 0.000011 -0.000033 -0.001142 -0.002325 0.000146 3 H 0.000021 -0.000007 0.000028 0.000756 0.000499 -0.000043 4 H 0.000009 -0.000003 0.000011 -0.000151 0.001136 -0.000063 5 C -0.001495 0.000473 -0.001005 -0.118882 -0.024473 0.006366 6 H 0.000201 -0.000053 0.000188 0.013129 0.002436 -0.000789 7 C 0.000705 0.000194 -0.000895 0.017985 0.004549 -0.000787 8 H -0.000719 0.000146 -0.000128 0.000236 -0.000105 -0.000059 9 C -0.000143 -0.000506 0.000731 -0.006487 -0.000661 0.000021 10 H 0.000619 -0.000358 0.000228 0.002336 0.000555 -0.000046 11 H -0.001162 0.000100 0.000164 -0.005878 -0.002029 0.000203 12 C -0.000296 0.000679 -0.000555 0.001312 0.000195 -0.000052 13 H 0.001296 -0.000692 0.000402 0.000318 0.000050 -0.000004 14 H -0.000692 0.001304 -0.000662 -0.000150 -0.000036 0.000002 15 H 0.000402 -0.000662 0.000739 0.000329 0.000041 -0.000009 16 O 0.000318 -0.000150 0.000329 0.192872 -0.010833 0.001614 17 O 0.000050 -0.000036 0.000041 -0.010833 0.026961 -0.004878 18 H -0.000004 0.000002 -0.000009 0.001614 -0.004878 0.001449 19 O 0.000707 -0.000221 0.000214 0.000070 -0.000234 0.000036 20 O -0.000175 0.000054 -0.000092 0.014551 0.002853 -0.000457 19 20 1 C -0.002283 0.010214 2 H 0.000726 -0.000951 3 H -0.000808 0.002862 4 H -0.000246 0.000863 5 C 0.001044 -0.139694 6 H 0.001279 -0.025893 7 C 0.012912 0.017577 8 H -0.002816 0.001119 9 C -0.005968 -0.001450 10 H 0.001024 -0.001252 11 H -0.000805 -0.001213 12 C 0.000656 0.000113 13 H 0.000707 -0.000175 14 H -0.000221 0.000054 15 H 0.000214 -0.000092 16 O 0.000070 0.014551 17 O -0.000234 0.002853 18 H 0.000036 -0.000457 19 O 0.023537 -0.023199 20 O -0.023199 0.560632 Mulliken charges and spin densities: 1 2 1 C -0.960816 0.006426 2 H 0.262010 0.020430 3 H 0.285241 -0.003420 4 H 0.278375 0.006870 5 C 0.611813 0.544242 6 H 0.384135 -0.103016 7 C 0.567642 -0.014460 8 H 0.451157 0.012928 9 C -0.497931 0.002648 10 H 0.245103 0.001092 11 H 0.272791 0.000423 12 C -1.075112 -0.001361 13 H 0.252490 -0.000286 14 H 0.271210 0.000203 15 H 0.296643 -0.000121 16 O -0.508225 0.106425 17 O -0.256067 -0.002735 18 H 0.156292 0.001625 19 O -0.539906 0.005626 20 O -0.496846 0.416461 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.135190 0.030307 5 C 0.611813 0.544242 7 C 1.018799 -0.001532 9 C 0.019962 0.004163 12 C -0.254769 -0.001566 16 O -0.508225 0.106425 17 O -0.099774 -0.001109 19 O -0.539906 0.005626 20 O -0.112710 0.313445 APT charges: 1 1 C -2.096983 2 H 0.678614 3 H 0.498871 4 H 0.786374 5 C 0.293976 6 H 0.511185 7 C -0.229620 8 H 0.639801 9 C -0.543767 10 H 0.428764 11 H 0.507006 12 C -2.532464 13 H 0.657179 14 H 0.941648 15 H 0.552718 16 O -0.100815 17 O -0.895627 18 H 0.775177 19 O -0.360383 20 O -0.511656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.133123 5 C 0.293976 7 C 0.410181 9 C 0.392004 12 C -0.380919 16 O -0.100815 17 O -0.120450 19 O -0.360383 20 O -0.000471 Electronic spatial extent (au): = 1403.4917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9313 Y= -2.8275 Z= 1.0643 Tot= 3.5858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5611 YY= -56.6153 ZZ= -53.4515 XY= -1.4143 XZ= 3.8824 YZ= 5.4990 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6482 YY= -2.4060 ZZ= 0.7578 XY= -1.4143 XZ= 3.8824 YZ= 5.4990 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5940 YYY= -14.2068 ZZZ= -2.9128 XYY= -17.5836 XXY= -10.6197 XXZ= -11.8566 XZZ= -10.5239 YZZ= -6.1611 YYZ= -3.8655 XYZ= -7.2108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.6326 YYYY= -445.1195 ZZZZ= -210.4104 XXXY= 50.2813 XXXZ= 29.3055 YYYX= 37.8065 YYYZ= 19.5509 ZZZX= 13.5156 ZZZY= 7.1882 XXYY= -230.3443 XXZZ= -204.8624 YYZZ= -109.6496 XXYZ= 26.3966 YYXZ= 17.8998 ZZXY= 16.8164 N-N= 5.045889339822D+02 E-N=-2.175962404591D+03 KE= 4.946194664929D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.570 10.717 93.820 -0.324 -4.519 93.187 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00883 9.92522 3.54157 3.31070 2 H(1) 0.01404 62.73568 22.38565 20.92637 3 H(1) 0.00003 0.13715 0.04894 0.04575 4 H(1) 0.00367 16.39072 5.84861 5.46735 5 C(13) 0.05988 67.31338 24.01909 22.45333 6 H(1) -0.01462 -65.33795 -23.31421 -21.79440 7 C(13) -0.01555 -17.47662 -6.23609 -5.82957 8 H(1) 0.00324 14.47795 5.16609 4.82933 9 C(13) -0.00131 -1.47277 -0.52552 -0.49126 10 H(1) -0.00011 -0.50712 -0.18095 -0.16916 11 H(1) 0.00007 0.32236 0.11503 0.10753 12 C(13) -0.00006 -0.06905 -0.02464 -0.02303 13 H(1) 0.00003 0.12994 0.04637 0.04334 14 H(1) 0.00000 0.01126 0.00402 0.00375 15 H(1) 0.00000 -0.01483 -0.00529 -0.00495 16 O(17) 0.02230 -13.51751 -4.82338 -4.50895 17 O(17) 0.01458 -8.83680 -3.15319 -2.94764 18 H(1) 0.00022 0.97350 0.34737 0.32472 19 O(17) 0.04562 -27.65767 -9.86894 -9.22561 20 O(17) 0.04052 -24.56171 -8.76423 -8.19291 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005174 -0.015975 0.021149 2 Atom -0.003493 -0.002034 0.005527 3 Atom -0.006767 0.005750 0.001018 4 Atom 0.010101 -0.003623 -0.006478 5 Atom -0.318724 -0.155797 0.474521 6 Atom 0.008617 -0.015364 0.006746 7 Atom 0.023037 -0.006414 -0.016623 8 Atom 0.002079 -0.007371 0.005292 9 Atom 0.004090 0.000767 -0.004857 10 Atom 0.001272 0.003443 -0.004715 11 Atom 0.001087 0.002719 -0.003806 12 Atom 0.002925 -0.000908 -0.002018 13 Atom 0.001495 -0.000791 -0.000704 14 Atom 0.001162 0.000112 -0.001274 15 Atom 0.003383 -0.001369 -0.002015 16 Atom -0.257651 -0.210085 0.467736 17 Atom -0.041442 -0.006970 0.048411 18 Atom 0.001947 0.000329 -0.002276 19 Atom 0.126803 -0.009534 -0.117270 20 Atom 1.351983 -0.644240 -0.707743 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.011154 -0.025085 0.016532 2 Atom -0.001596 -0.006414 0.000002 3 Atom -0.002021 -0.003890 0.008704 4 Atom -0.007745 -0.004727 0.001324 5 Atom -0.011488 0.026111 -0.372884 6 Atom 0.090554 -0.082690 -0.091245 7 Atom 0.026770 0.004072 -0.003875 8 Atom 0.000947 0.006098 -0.002914 9 Atom -0.005203 -0.000138 -0.001506 10 Atom -0.005113 -0.003184 0.001307 11 Atom -0.004789 0.000863 -0.001380 12 Atom -0.002013 0.000328 -0.000943 13 Atom -0.001436 0.001492 -0.000898 14 Atom -0.001642 0.000137 -0.000254 15 Atom -0.002048 0.000969 -0.000734 16 Atom 0.103719 -0.246563 -0.350581 17 Atom -0.034397 0.070330 -0.028760 18 Atom 0.004672 0.005139 0.002906 19 Atom -0.095044 -0.074863 0.019601 20 Atom 0.808565 -0.668077 -0.246789 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0230 -3.090 -1.103 -1.031 0.4382 0.8948 -0.0860 1 C(13) Bbb -0.0200 -2.686 -0.958 -0.896 0.7507 -0.3116 0.5826 Bcc 0.0430 5.776 2.061 1.927 -0.4945 0.3199 0.8082 Baa -0.0072 -3.849 -1.373 -1.284 0.8612 0.2651 0.4336 2 H(1) Bbb -0.0017 -0.904 -0.323 -0.302 -0.2045 0.9618 -0.1819 Bcc 0.0089 4.753 1.696 1.585 -0.4652 0.0680 0.8826 Baa -0.0087 -4.622 -1.649 -1.542 0.8408 -0.1885 0.5074 3 H(1) Bbb -0.0045 -2.421 -0.864 -0.808 0.5044 0.6133 -0.6078 Bcc 0.0132 7.043 2.513 2.349 -0.1966 0.7670 0.6108 Baa -0.0081 -4.324 -1.543 -1.442 0.4012 0.4594 0.7925 4 H(1) Bbb -0.0066 -3.520 -1.256 -1.174 0.2088 0.7965 -0.5674 Bcc 0.0147 7.843 2.799 2.616 0.8919 -0.3931 -0.2236 Baa -0.3289 -44.135 -15.749 -14.722 -0.0611 0.9046 0.4218 5 C(13) Bbb -0.3195 -42.878 -15.300 -14.303 0.9977 0.0679 -0.0009 Bcc 0.6484 87.013 31.049 29.025 0.0295 -0.4208 0.9067 Baa -0.1015 -54.169 -19.329 -18.069 -0.3687 0.8302 0.4181 6 H(1) Bbb -0.0750 -40.004 -14.275 -13.344 0.7192 -0.0301 0.6941 Bcc 0.1765 94.174 33.603 31.413 0.5889 0.5566 -0.5860 Baa -0.0255 -3.427 -1.223 -1.143 -0.4453 0.7288 0.5202 7 C(13) Bbb -0.0134 -1.794 -0.640 -0.599 0.2433 -0.4607 0.8536 Bcc 0.0389 5.221 1.863 1.742 0.8617 0.5066 0.0278 Baa -0.0086 -4.589 -1.638 -1.531 -0.2552 0.9177 0.3045 8 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 0.7649 0.3843 -0.5169 Bcc 0.0102 5.425 1.936 1.810 0.5914 -0.1010 0.8000 Baa -0.0056 -0.747 -0.267 -0.249 0.2272 0.3980 0.8888 9 C(13) Bbb -0.0024 -0.318 -0.114 -0.106 0.5529 0.6986 -0.4541 Bcc 0.0079 1.065 0.380 0.355 0.8017 -0.5946 0.0613 Baa -0.0062 -3.306 -1.180 -1.103 0.4603 0.1250 0.8789 10 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 0.6167 0.6671 -0.4179 Bcc 0.0083 4.428 1.580 1.477 -0.6386 0.7344 0.2300 Baa -0.0041 -2.183 -0.779 -0.728 0.0575 0.2369 0.9698 11 H(1) Bbb -0.0029 -1.552 -0.554 -0.518 0.7701 0.6077 -0.1941 Bcc 0.0070 3.735 1.333 1.246 -0.6353 0.7580 -0.1475 Baa -0.0027 -0.360 -0.128 -0.120 0.1727 0.6075 0.7753 12 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.3844 0.6832 -0.6209 Bcc 0.0039 0.519 0.185 0.173 0.9069 -0.4052 0.1155 Baa -0.0016 -0.879 -0.314 -0.293 0.0146 0.7356 0.6773 13 H(1) Bbb -0.0014 -0.722 -0.258 -0.241 -0.5879 -0.5416 0.6009 Bcc 0.0030 1.601 0.571 0.534 0.8088 -0.4069 0.4245 Baa -0.0014 -0.721 -0.257 -0.240 0.1990 0.3800 0.9033 14 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 0.5602 0.7122 -0.4230 Bcc 0.0024 1.269 0.453 0.423 0.8041 -0.5903 0.0711 Baa -0.0025 -1.348 -0.481 -0.450 0.1068 0.6600 0.7437 15 H(1) Bbb -0.0018 -0.977 -0.348 -0.326 0.3804 0.6639 -0.6438 Bcc 0.0044 2.325 0.829 0.775 0.9186 -0.3516 0.1802 Baa -0.3588 25.963 9.264 8.660 0.0286 0.9171 0.3975 16 O(17) Bbb -0.3330 24.095 8.598 8.037 0.9621 -0.1331 0.2380 Bcc 0.6918 -50.058 -17.862 -16.698 -0.2712 -0.3757 0.8862 Baa -0.0840 6.076 2.168 2.027 0.8783 0.2373 -0.4151 17 O(17) Bbb -0.0190 1.377 0.491 0.459 -0.0415 0.9027 0.4283 Bcc 0.1030 -7.453 -2.659 -2.486 0.4763 -0.3589 0.8027 Baa -0.0057 -3.058 -1.091 -1.020 -0.5786 0.0559 0.8137 18 H(1) Bbb -0.0032 -1.699 -0.606 -0.567 -0.4131 0.8402 -0.3514 Bcc 0.0089 4.756 1.697 1.587 0.7033 0.5394 0.4630 Baa -0.1389 10.051 3.586 3.353 0.2942 0.0717 0.9531 19 O(17) Bbb -0.0551 3.987 1.423 1.330 0.3926 0.9001 -0.1889 Bcc 0.1940 -14.038 -5.009 -4.683 0.8714 -0.4297 -0.2366 Baa -0.9338 67.570 24.111 22.539 -0.2342 0.9205 0.3127 20 O(17) Bbb -0.9038 65.400 23.336 21.815 0.3489 -0.2207 0.9108 Bcc 1.8376 -132.970 -47.447 -44.354 0.9074 0.3224 -0.2694 --------------------------------------------------------------------------------- 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 0.000385348 0.000310624 -0.000716272 2 1 0.001351180 0.001164375 -0.004172235 3 1 -0.001173004 -0.003406986 -0.000964337 4 1 0.003656498 -0.000824185 0.001211316 5 6 -0.000902973 -0.008812764 0.003892679 6 1 0.009911305 0.005779047 -0.003587103 7 6 0.001022223 0.007660971 -0.004503115 8 1 -0.000948404 -0.000662596 -0.003270882 9 6 -0.000231957 0.000526096 0.000556257 10 1 0.000197170 0.000519264 0.003560339 11 1 0.001599269 0.003552485 -0.001165653 12 6 -0.000841607 -0.000024137 -0.000002702 13 1 -0.001071889 0.000180073 -0.003954034 14 1 -0.002361995 0.003274172 0.001517448 15 1 -0.002121063 -0.002999200 0.001234636 16 8 -0.013013781 0.008774349 -0.001044230 17 8 0.016476742 -0.008106529 -0.004504056 18 1 0.000945228 0.008872311 0.007843080 19 8 -0.008612714 -0.008176950 -0.009906274 20 8 -0.004265577 -0.007600419 0.017975137 ------------------------------------------------------------------- Cartesian Forces: Max 0.017975137 RMS 0.005547607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017710771 RMS 0.003713647 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08555 0.00032 0.00184 0.00207 0.00292 Eigenvalues --- 0.00428 0.00681 0.01343 0.02642 0.03017 Eigenvalues --- 0.03360 0.03695 0.03856 0.04293 0.04421 Eigenvalues --- 0.04494 0.04561 0.05336 0.06328 0.06394 Eigenvalues --- 0.07119 0.10030 0.10399 0.11618 0.11991 Eigenvalues --- 0.12107 0.12480 0.13857 0.14287 0.15020 Eigenvalues --- 0.15872 0.17137 0.17565 0.20199 0.21078 Eigenvalues --- 0.23550 0.24312 0.26241 0.26403 0.27873 Eigenvalues --- 0.28899 0.30331 0.32055 0.32365 0.32449 Eigenvalues --- 0.32577 0.32735 0.33039 0.33417 0.33731 Eigenvalues --- 0.33825 0.34253 0.44733 0.48811 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73850 0.59643 0.13890 -0.10974 0.08278 D5 D2 D8 D24 R6 1 -0.07461 -0.07163 -0.06803 0.06386 -0.05979 RFO step: Lambda0=7.245911618D-04 Lambda=-4.62658017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03147697 RMS(Int)= 0.00169296 Iteration 2 RMS(Cart)= 0.00160567 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00004219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07891 -0.00441 0.00000 -0.01302 -0.01302 2.06589 R2 2.06617 -0.00367 0.00000 -0.01056 -0.01056 2.05561 R3 2.06401 -0.00390 0.00000 -0.01161 -0.01161 2.05241 R4 2.85312 -0.00671 0.00000 -0.01534 -0.01534 2.83778 R5 2.54359 -0.00148 0.00000 -0.07705 -0.07702 2.46658 R6 2.93930 -0.00884 0.00000 -0.02051 -0.02039 2.91891 R7 2.60845 -0.01072 0.00000 -0.01678 -0.01678 2.59167 R8 2.38673 -0.01228 0.00000 0.03997 0.03990 2.42663 R9 2.07750 -0.00340 0.00000 -0.00964 -0.00964 2.06785 R10 2.89153 -0.00700 0.00000 -0.01874 -0.01874 2.87279 R11 2.71884 -0.01052 0.00000 -0.03311 -0.03309 2.68575 R12 2.06988 -0.00356 0.00000 -0.01007 -0.01007 2.05981 R13 2.07361 -0.00406 0.00000 -0.01236 -0.01236 2.06126 R14 2.89760 -0.00648 0.00000 -0.02031 -0.02031 2.87729 R15 2.07470 -0.00407 0.00000 -0.01182 -0.01182 2.06288 R16 2.07095 -0.00430 0.00000 -0.01260 -0.01260 2.05836 R17 2.06863 -0.00383 0.00000 -0.01077 -0.01077 2.05786 R18 2.76024 -0.01771 0.00000 -0.07231 -0.07231 2.68793 R19 1.84266 -0.01187 0.00000 -0.02496 -0.02496 1.81770 R20 2.71177 -0.01375 0.00000 -0.07256 -0.07268 2.63909 A1 1.90090 0.00088 0.00000 0.00215 0.00213 1.90303 A2 1.88958 0.00089 0.00000 0.00513 0.00513 1.89471 A3 1.92373 -0.00132 0.00000 -0.00571 -0.00571 1.91802 A4 1.90249 0.00056 0.00000 0.00250 0.00250 1.90500 A5 1.89800 -0.00067 0.00000 -0.00389 -0.00390 1.89410 A6 1.94853 -0.00029 0.00000 0.00000 0.00000 1.94853 A7 1.89028 0.00006 0.00000 -0.00420 -0.00419 1.88609 A8 2.04059 -0.00005 0.00000 -0.01292 -0.01298 2.02762 A9 2.04399 -0.00006 0.00000 -0.00021 -0.00017 2.04382 A10 1.53607 -0.00143 0.00000 0.00712 0.00720 1.54327 A11 1.97602 0.00046 0.00000 0.00562 0.00552 1.98155 A12 1.91476 0.00071 0.00000 0.00657 0.00651 1.92127 A13 2.32508 -0.00225 0.00000 -0.01940 -0.01933 2.30575 A14 1.93930 -0.00004 0.00000 0.00381 0.00378 1.94308 A15 2.01653 -0.00097 0.00000 -0.00946 -0.00951 2.00701 A16 1.76428 0.00062 0.00000 -0.00355 -0.00347 1.76081 A17 1.92857 0.00059 0.00000 -0.00114 -0.00113 1.92744 A18 1.82360 0.00024 0.00000 0.00962 0.00957 1.83317 A19 1.97700 -0.00034 0.00000 0.00264 0.00258 1.97958 A20 1.90345 0.00014 0.00000 -0.00145 -0.00145 1.90200 A21 1.89203 0.00044 0.00000 -0.00005 -0.00004 1.89198 A22 1.95317 -0.00158 0.00000 -0.00527 -0.00527 1.94790 A23 1.86870 -0.00009 0.00000 0.00106 0.00105 1.86975 A24 1.92303 0.00063 0.00000 0.00266 0.00265 1.92567 A25 1.92123 0.00052 0.00000 0.00325 0.00325 1.92448 A26 1.94420 -0.00054 0.00000 -0.00343 -0.00344 1.94076 A27 1.92898 -0.00019 0.00000 0.00275 0.00275 1.93173 A28 1.93762 -0.00063 0.00000 -0.00296 -0.00297 1.93465 A29 1.87950 0.00047 0.00000 0.00248 0.00248 1.88198 A30 1.88432 0.00050 0.00000 0.00022 0.00020 1.88452 A31 1.88702 0.00047 0.00000 0.00118 0.00119 1.88821 A32 1.91710 -0.00306 0.00000 0.00459 0.00459 1.92169 A33 1.71926 -0.00050 0.00000 0.02077 0.02077 1.74004 A34 1.81941 0.00061 0.00000 0.00283 0.00281 1.82222 A35 1.61885 0.00276 0.00000 0.00547 0.00526 1.62412 D1 -2.99839 0.00081 0.00000 0.00176 0.00169 -2.99670 D2 -1.30030 -0.00087 0.00000 0.00277 0.00280 -1.29750 D3 1.02486 0.00016 0.00000 -0.00204 -0.00202 1.02283 D4 -0.91572 0.00069 0.00000 -0.00140 -0.00146 -0.91718 D5 0.78237 -0.00099 0.00000 -0.00040 -0.00035 0.78202 D6 3.10753 0.00004 0.00000 -0.00520 -0.00518 3.10235 D7 1.18405 0.00077 0.00000 -0.00085 -0.00092 1.18313 D8 2.88214 -0.00092 0.00000 0.00015 0.00019 2.88233 D9 -1.07589 0.00011 0.00000 -0.00465 -0.00463 -1.08052 D10 1.80207 -0.00037 0.00000 -0.01691 -0.01690 1.78517 D11 -0.25308 0.00018 0.00000 -0.00515 -0.00510 -0.25818 D12 -2.18385 -0.00002 0.00000 -0.01622 -0.01623 -2.20008 D13 0.60239 0.00062 0.00000 0.01995 0.01997 0.62236 D14 2.81735 0.00058 0.00000 0.01379 0.01377 2.83112 D15 -1.32478 0.00006 0.00000 0.00947 0.00951 -1.31527 D16 2.51459 -0.00008 0.00000 0.01710 0.01712 2.53171 D17 -1.55363 -0.00011 0.00000 0.01093 0.01092 -1.54272 D18 0.58742 -0.00063 0.00000 0.00662 0.00666 0.59408 D19 -1.77911 -0.00004 0.00000 0.02658 0.02663 -1.75248 D20 0.43586 -0.00007 0.00000 0.02042 0.02043 0.45629 D21 2.57691 -0.00059 0.00000 0.01610 0.01617 2.59308 D22 0.68681 -0.00018 0.00000 -0.00644 -0.00643 0.68038 D23 -1.53196 -0.00066 0.00000 -0.00556 -0.00551 -1.53747 D24 3.06665 0.00048 0.00000 -0.01925 -0.01933 3.04733 D25 -0.21754 0.00011 0.00000 0.00021 0.00020 -0.21734 D26 0.96317 0.00014 0.00000 -0.00924 -0.00921 0.95395 D27 -1.06573 -0.00007 0.00000 -0.00969 -0.00966 -1.07539 D28 3.09535 -0.00001 0.00000 -0.01037 -0.01034 3.08502 D29 -3.09966 -0.00020 0.00000 -0.01284 -0.01283 -3.11249 D30 1.15463 -0.00042 0.00000 -0.01329 -0.01327 1.14136 D31 -0.96747 -0.00035 0.00000 -0.01397 -0.01395 -0.98142 D32 -1.06043 0.00027 0.00000 0.00021 0.00016 -1.06026 D33 -3.08932 0.00006 0.00000 -0.00024 -0.00028 -3.08960 D34 1.07176 0.00012 0.00000 -0.00092 -0.00096 1.07080 D35 -0.81857 -0.00005 0.00000 -0.00949 -0.00949 -0.82806 D36 -2.83356 -0.00032 0.00000 -0.01556 -0.01554 -2.84911 D37 1.34963 -0.00100 0.00000 -0.02187 -0.02189 1.32774 D38 1.05178 0.00002 0.00000 -0.00189 -0.00188 1.04990 D39 3.14050 0.00013 0.00000 0.00081 0.00081 3.14131 D40 -1.04882 0.00018 0.00000 0.00217 0.00216 -1.04666 D41 -3.11046 -0.00044 0.00000 -0.00546 -0.00546 -3.11591 D42 -1.02174 -0.00032 0.00000 -0.00276 -0.00276 -1.02450 D43 1.07213 -0.00027 0.00000 -0.00140 -0.00141 1.07072 D44 -1.05342 0.00016 0.00000 -0.00056 -0.00055 -1.05397 D45 1.03530 0.00027 0.00000 0.00214 0.00214 1.03744 D46 3.12916 0.00032 0.00000 0.00350 0.00350 3.13266 D47 2.57091 -0.00069 0.00000 -0.14658 -0.14658 2.42432 D48 0.61596 0.00035 0.00000 0.00678 0.00670 0.62266 Item Value Threshold Converged? Maximum Force 0.017711 0.000450 NO RMS Force 0.003714 0.000300 NO Maximum Displacement 0.162154 0.001800 NO RMS Displacement 0.031566 0.001200 NO Predicted change in Energy=-2.046555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704275 1.054792 0.997236 2 1 0 -1.872172 0.573390 1.964293 3 1 0 -1.193537 2.001948 1.156328 4 1 0 -2.667875 1.243236 0.532966 5 6 0 -0.835762 0.183133 0.136441 6 1 0 -0.512187 0.861864 -0.930479 7 6 0 0.662654 0.135107 0.508320 8 1 0 0.805610 0.185359 1.592039 9 6 0 1.431790 -1.039497 -0.074588 10 1 0 1.297193 -1.049610 -1.156204 11 1 0 0.996570 -1.961969 0.311944 12 6 0 2.912318 -0.968508 0.273680 13 1 0 3.064729 -0.983720 1.354511 14 1 0 3.448387 -1.816431 -0.150690 15 1 0 3.358680 -0.054773 -0.115819 16 8 0 -1.293948 -1.080399 -0.136375 17 8 0 -2.698913 -1.054026 -0.356780 18 1 0 -2.757611 -1.660838 -1.100797 19 8 0 1.101002 1.395717 0.019819 20 8 0 0.564558 1.475244 -1.267133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093223 0.000000 3 H 1.087781 1.775987 0.000000 4 H 1.086086 1.769331 1.771410 0.000000 5 C 1.501689 2.137169 2.115717 2.153529 0.000000 6 H 2.274726 3.211305 2.473620 2.633269 1.305256 7 C 2.585964 2.955891 2.711172 3.510125 1.544620 8 H 2.721990 2.731238 2.736134 3.782306 2.193826 9 C 3.920428 4.204118 4.202129 4.731516 2.584792 10 H 4.251426 4.734607 4.567664 4.881824 2.782101 11 H 4.106706 4.169890 4.606755 4.873433 2.826607 12 C 5.092171 5.303487 5.143999 6.008128 3.923419 13 H 5.198708 5.212429 5.204452 6.204596 4.249596 14 H 6.009291 6.204253 6.151080 6.872962 4.736522 15 H 5.301276 5.664209 5.154720 6.198799 4.208750 16 O 2.452036 2.735355 3.343954 2.781182 1.371450 17 O 2.696252 2.952856 3.727550 2.463742 2.290231 18 H 3.589694 3.894939 4.577875 3.333299 2.936748 19 O 2.990176 3.646501 2.631365 3.806705 2.288015 20 O 3.232916 4.146457 3.039980 3.707129 2.366531 6 7 8 9 10 6 H 0.000000 7 C 1.994635 0.000000 8 H 2.925294 1.094261 0.000000 9 C 2.850748 1.520213 2.161023 0.000000 10 H 2.641693 2.139354 3.052808 1.090005 0.000000 11 H 3.434238 2.132555 2.507215 1.090770 1.754488 12 C 4.065402 2.516746 2.740018 1.522595 2.158651 13 H 4.628356 2.781686 2.554756 2.170697 3.071191 14 H 4.844324 3.464550 3.745469 2.162425 2.495337 15 H 4.060480 2.773835 3.081007 2.164321 2.514325 16 O 2.239226 2.391940 2.999617 2.726745 2.784782 17 O 2.963365 3.669137 4.197100 4.140356 4.075286 18 H 3.381562 4.184841 4.832841 4.357780 4.100989 19 O 1.946906 1.421238 2.006015 2.459390 2.720505 20 O 1.284115 2.226617 3.145913 2.915163 2.631340 11 12 13 14 15 11 H 0.000000 12 C 2.158361 0.000000 13 H 2.514199 1.091631 0.000000 14 H 2.499324 1.089235 1.762450 0.000000 15 H 3.065932 1.088972 1.763866 1.764286 0.000000 16 O 2.494920 4.227687 4.607619 4.799135 4.764376 17 O 3.863695 5.647186 6.012738 6.197825 6.144184 18 H 4.022486 5.875084 6.355051 6.280233 6.399894 19 O 3.371987 2.989125 3.361450 3.982108 2.686899 20 O 3.807171 3.722634 4.378399 4.516419 3.387269 16 17 18 19 20 16 O 0.000000 17 O 1.422392 0.000000 18 H 1.846437 0.961887 0.000000 19 O 3.448381 4.536785 5.048485 0.000000 20 O 3.356184 4.228025 4.571596 1.396546 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705678 1.073584 0.978612 2 1 0 -1.879641 0.596259 1.946618 3 1 0 -1.191445 2.019040 1.136550 4 1 0 -2.666535 1.264639 0.509747 5 6 0 -0.837485 0.195171 0.124387 6 1 0 -0.506573 0.868795 -0.943518 7 6 0 0.659172 0.141874 0.502577 8 1 0 0.797913 0.195238 1.586695 9 6 0 1.425524 -1.038087 -0.073135 10 1 0 1.295310 -1.051342 -1.155253 11 1 0 0.984683 -1.957308 0.314770 12 6 0 2.904913 -0.972374 0.280963 13 1 0 3.052832 -0.984524 1.362457 14 1 0 3.438987 -1.824092 -0.138290 15 1 0 3.356869 -0.061948 -0.109832 16 8 0 -1.300092 -1.067278 -0.145972 17 8 0 -2.704014 -1.035521 -0.372232 18 1 0 -2.762331 -1.644633 -1.114397 19 8 0 1.105042 1.398862 0.011558 20 8 0 0.574221 1.476296 -1.277851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3402367 1.1048113 0.9050718 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2651782925 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.2537713336 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003372 0.001060 0.001187 Ang= 0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.809553894 A.U. after 17 cycles NFock= 17 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 -0.000013437 0.000006380 0.000171434 2 1 -0.000033308 0.000036940 0.000062500 3 1 0.000004622 0.000013160 0.000033032 4 1 0.000015843 0.000008000 -0.000012302 5 6 0.000072113 0.000372582 -0.000175168 6 1 -0.000119179 -0.000278271 -0.000138662 7 6 -0.000184794 -0.000511568 0.000585394 8 1 -0.000029010 -0.000210376 0.000007273 9 6 0.000014725 -0.000042530 -0.000159198 10 1 -0.000060552 -0.000020414 0.000010367 11 1 -0.000000003 0.000032605 0.000048569 12 6 0.000085974 -0.000004376 -0.000029329 13 1 -0.000002575 0.000021813 0.000013298 14 1 0.000019172 -0.000008071 -0.000010174 15 1 0.000025837 0.000009139 0.000002105 16 8 0.001571080 -0.000362267 0.000885475 17 8 -0.001786999 -0.000250357 0.000070019 18 1 -0.000198902 0.000013795 -0.000619114 19 8 0.000247555 0.000490412 0.000515994 20 8 0.000371838 0.000683402 -0.001261513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786999 RMS 0.000425922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042851 RMS 0.000284664 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.08699 -0.00212 0.00182 0.00205 0.00284 Eigenvalues --- 0.00415 0.00686 0.01338 0.02644 0.03021 Eigenvalues --- 0.03360 0.03694 0.03856 0.04293 0.04421 Eigenvalues --- 0.04494 0.04561 0.05339 0.06327 0.06393 Eigenvalues --- 0.07119 0.10043 0.10397 0.11627 0.11992 Eigenvalues --- 0.12107 0.12485 0.13858 0.14291 0.15023 Eigenvalues --- 0.15872 0.17138 0.17797 0.20207 0.21103 Eigenvalues --- 0.23546 0.24525 0.26389 0.26578 0.27954 Eigenvalues --- 0.28961 0.30498 0.32074 0.32388 0.32452 Eigenvalues --- 0.32574 0.32743 0.33040 0.33420 0.33739 Eigenvalues --- 0.33833 0.34274 0.45053 0.48892 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.73888 -0.59267 -0.13901 0.11137 -0.08146 D5 D2 D8 D24 A35 1 0.07504 0.07227 0.06849 -0.06560 -0.06497 RFO step: Lambda0=2.804559954D-07 Lambda=-2.37422649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03067050 RMS(Int)= 0.05328950 Iteration 2 RMS(Cart)= 0.03097348 RMS(Int)= 0.03378669 Iteration 3 RMS(Cart)= 0.03177980 RMS(Int)= 0.01432108 Iteration 4 RMS(Cart)= 0.02313638 RMS(Int)= 0.00168865 Iteration 5 RMS(Cart)= 0.00153125 RMS(Int)= 0.00003853 Iteration 6 RMS(Cart)= 0.00000381 RMS(Int)= 0.00003847 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06589 0.00004 0.00000 0.00018 0.00018 2.06607 R2 2.05561 0.00002 0.00000 -0.00025 -0.00025 2.05535 R3 2.05241 -0.00001 0.00000 -0.00040 -0.00040 2.05200 R4 2.83778 0.00020 0.00000 -0.00062 -0.00062 2.83716 R5 2.46658 0.00063 0.00000 0.02816 0.02811 2.49469 R6 2.91891 0.00009 0.00000 -0.00034 -0.00037 2.91854 R7 2.59167 0.00062 0.00000 0.01017 0.01017 2.60183 R8 2.42663 0.00071 0.00000 -0.01330 -0.01329 2.41333 R9 2.06785 -0.00001 0.00000 -0.00070 -0.00070 2.06716 R10 2.87279 0.00010 0.00000 0.00051 0.00051 2.87330 R11 2.68575 0.00075 0.00000 0.00610 0.00608 2.69183 R12 2.05981 0.00000 0.00000 -0.00026 -0.00026 2.05955 R13 2.06126 -0.00001 0.00000 -0.00038 -0.00038 2.06088 R14 2.87729 0.00012 0.00000 0.00042 0.00042 2.87771 R15 2.06288 0.00001 0.00000 -0.00018 -0.00018 2.06271 R16 2.05836 0.00002 0.00000 -0.00015 -0.00015 2.05820 R17 2.05786 0.00002 0.00000 -0.00015 -0.00015 2.05771 R18 2.68793 0.00204 0.00000 0.01142 0.01142 2.69936 R19 1.81770 0.00048 0.00000 0.00339 0.00339 1.82110 R20 2.63909 0.00084 0.00000 0.01053 0.01061 2.64971 A1 1.90303 -0.00005 0.00000 -0.00134 -0.00134 1.90169 A2 1.89471 -0.00002 0.00000 -0.00014 -0.00015 1.89457 A3 1.91802 0.00010 0.00000 -0.00153 -0.00153 1.91648 A4 1.90500 0.00000 0.00000 0.00294 0.00294 1.90793 A5 1.89410 0.00001 0.00000 0.00320 0.00320 1.89729 A6 1.94853 -0.00003 0.00000 -0.00309 -0.00309 1.94544 A7 1.88609 0.00002 0.00000 -0.00035 -0.00040 1.88568 A8 2.02762 -0.00005 0.00000 -0.00123 -0.00119 2.02643 A9 2.04382 0.00000 0.00000 -0.00060 -0.00066 2.04317 A10 1.54327 0.00002 0.00000 -0.00878 -0.00885 1.53442 A11 1.98155 0.00004 0.00000 0.01272 0.01277 1.99432 A12 1.92127 -0.00002 0.00000 -0.00244 -0.00242 1.91885 A13 2.30575 0.00025 0.00000 0.00254 0.00234 2.30809 A14 1.94308 -0.00001 0.00000 0.00203 0.00202 1.94510 A15 2.00701 0.00003 0.00000 -0.00216 -0.00210 2.00491 A16 1.76081 -0.00002 0.00000 -0.00346 -0.00353 1.75728 A17 1.92744 -0.00002 0.00000 -0.00025 -0.00027 1.92717 A18 1.83317 0.00007 0.00000 0.00418 0.00424 1.83742 A19 1.97958 -0.00005 0.00000 0.00007 0.00004 1.97962 A20 1.90200 -0.00002 0.00000 0.00113 0.00113 1.90313 A21 1.89198 -0.00005 0.00000 -0.00361 -0.00361 1.88837 A22 1.94790 0.00006 0.00000 0.00110 0.00110 1.94901 A23 1.86975 0.00001 0.00000 -0.00004 -0.00004 1.86971 A24 1.92567 -0.00001 0.00000 -0.00010 -0.00010 1.92557 A25 1.92448 0.00001 0.00000 0.00142 0.00142 1.92590 A26 1.94076 -0.00001 0.00000 -0.00045 -0.00045 1.94031 A27 1.93173 0.00001 0.00000 -0.00015 -0.00015 1.93158 A28 1.93465 0.00003 0.00000 0.00048 0.00048 1.93512 A29 1.88198 0.00001 0.00000 0.00039 0.00039 1.88237 A30 1.88452 -0.00002 0.00000 -0.00068 -0.00068 1.88384 A31 1.88821 -0.00002 0.00000 0.00041 0.00041 1.88862 A32 1.92169 0.00045 0.00000 0.01743 0.01743 1.93912 A33 1.74004 0.00039 0.00000 0.01724 0.01724 1.75728 A34 1.82222 0.00018 0.00000 -0.00095 -0.00107 1.82114 A35 1.62412 -0.00045 0.00000 -0.00216 -0.00219 1.62193 D1 -2.99670 0.00002 0.00000 0.01263 0.01267 -2.98403 D2 -1.29750 0.00004 0.00000 0.00158 0.00155 -1.29595 D3 1.02283 -0.00006 0.00000 -0.00444 -0.00444 1.01839 D4 -0.91718 0.00002 0.00000 0.01203 0.01206 -0.90512 D5 0.78202 0.00003 0.00000 0.00098 0.00095 0.78296 D6 3.10235 -0.00006 0.00000 -0.00505 -0.00505 3.09730 D7 1.18313 0.00000 0.00000 0.01585 0.01589 1.19902 D8 2.88233 0.00002 0.00000 0.00481 0.00477 2.88710 D9 -1.08052 -0.00007 0.00000 -0.00122 -0.00122 -1.08174 D10 1.78517 -0.00011 0.00000 -0.03640 -0.03644 1.74873 D11 -0.25818 -0.00006 0.00000 -0.03196 -0.03204 -0.29022 D12 -2.20008 -0.00006 0.00000 -0.02705 -0.02702 -2.22710 D13 0.62236 0.00003 0.00000 0.02863 0.02861 0.65097 D14 2.83112 0.00001 0.00000 0.02826 0.02825 2.85938 D15 -1.31527 -0.00004 0.00000 0.02488 0.02484 -1.29043 D16 2.53171 0.00005 0.00000 0.02356 0.02350 2.55520 D17 -1.54272 0.00004 0.00000 0.02320 0.02314 -1.51958 D18 0.59408 -0.00002 0.00000 0.01981 0.01972 0.61380 D19 -1.75248 0.00011 0.00000 0.03347 0.03345 -1.71903 D20 0.45629 0.00009 0.00000 0.03310 0.03309 0.48938 D21 2.59308 0.00004 0.00000 0.02972 0.02967 2.62275 D22 0.68038 0.00009 0.00000 0.01402 0.01403 0.69441 D23 -1.53747 0.00001 0.00000 0.00275 0.00269 -1.53477 D24 3.04733 -0.00002 0.00000 0.00882 0.00887 3.05619 D25 -0.21734 0.00004 0.00000 0.02535 0.02533 -0.19201 D26 0.95395 -0.00006 0.00000 -0.02624 -0.02626 0.92769 D27 -1.07539 -0.00003 0.00000 -0.02482 -0.02485 -1.10023 D28 3.08502 -0.00005 0.00000 -0.02487 -0.02490 3.06012 D29 -3.11249 -0.00007 0.00000 -0.02543 -0.02544 -3.13792 D30 1.14136 -0.00004 0.00000 -0.02401 -0.02402 1.11734 D31 -0.98142 -0.00006 0.00000 -0.02406 -0.02407 -1.00549 D32 -1.06026 -0.00002 0.00000 -0.02025 -0.02021 -1.08048 D33 -3.08960 0.00001 0.00000 -0.01883 -0.01880 -3.10840 D34 1.07080 -0.00001 0.00000 -0.01888 -0.01885 1.05195 D35 -0.82806 -0.00012 0.00000 -0.01449 -0.01454 -0.84260 D36 -2.84911 -0.00012 0.00000 -0.01678 -0.01681 -2.86592 D37 1.32774 -0.00012 0.00000 -0.01929 -0.01932 1.30842 D38 1.04990 -0.00002 0.00000 -0.00522 -0.00522 1.04467 D39 3.14131 -0.00001 0.00000 -0.00512 -0.00512 3.13619 D40 -1.04666 -0.00001 0.00000 -0.00439 -0.00439 -1.05105 D41 -3.11591 -0.00001 0.00000 -0.00312 -0.00312 -3.11903 D42 -1.02450 0.00000 0.00000 -0.00302 -0.00302 -1.02752 D43 1.07072 0.00000 0.00000 -0.00228 -0.00228 1.06843 D44 -1.05397 0.00000 0.00000 -0.00235 -0.00235 -1.05632 D45 1.03744 0.00001 0.00000 -0.00225 -0.00225 1.03519 D46 3.13266 0.00001 0.00000 -0.00152 -0.00152 3.13114 D47 2.42432 -0.00068 0.00000 -0.73753 -0.73753 1.68679 D48 0.62266 -0.00007 0.00000 -0.00261 -0.00268 0.61999 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.892790 0.001800 NO RMS Displacement 0.106494 0.001200 NO Predicted change in Energy=-1.189752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714744 1.030988 0.986812 2 1 0 -1.870302 0.588925 1.974599 3 1 0 -1.214812 1.989850 1.103543 4 1 0 -2.683396 1.185301 0.520957 5 6 0 -0.843721 0.131506 0.158362 6 1 0 -0.518049 0.780088 -0.944376 7 6 0 0.656753 0.113636 0.523746 8 1 0 0.805881 0.182156 1.605257 9 6 0 1.439925 -1.058239 -0.046537 10 1 0 1.278642 -1.103290 -1.123463 11 1 0 1.034473 -1.977484 0.377656 12 6 0 2.926907 -0.943892 0.261339 13 1 0 3.105958 -0.920636 1.337840 14 1 0 3.471007 -1.793324 -0.149363 15 1 0 3.343060 -0.033643 -0.167561 16 8 0 -1.291108 -1.153481 -0.052146 17 8 0 -2.700879 -1.176192 -0.281196 18 1 0 -2.725212 -1.188394 -1.244495 19 8 0 1.069374 1.375424 0.007306 20 8 0 0.537452 1.410722 -1.289566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093316 0.000000 3 H 1.087646 1.775104 0.000000 4 H 1.085873 1.769141 1.772976 0.000000 5 C 1.501359 2.135841 2.117668 2.150898 0.000000 6 H 2.285720 3.222661 2.478502 2.645775 1.320133 7 C 2.584563 2.952436 2.712767 3.507858 1.544424 8 H 2.730666 2.732000 2.757295 3.789071 2.194824 9 C 3.922323 4.213756 4.202519 4.728351 2.583122 10 H 4.238958 4.730479 4.554601 4.862048 2.769878 11 H 4.120700 4.192183 4.618001 4.883267 2.832586 12 C 5.096213 5.319586 5.144899 6.006360 3.922336 13 H 5.212602 5.239026 5.214871 6.214410 4.254190 14 H 6.013289 6.222211 6.151348 6.870096 4.734611 15 H 5.295980 5.670589 5.146303 6.186926 4.202694 16 O 2.455771 2.734802 3.349921 2.781513 1.376831 17 O 2.729826 2.982299 3.761611 2.494074 2.313509 18 H 3.305364 3.775222 4.230345 2.958546 2.692611 19 O 2.971428 3.623605 2.607060 3.792528 2.286937 20 O 3.224668 4.138526 3.022050 3.701712 2.374979 6 7 8 9 10 6 H 0.000000 7 C 1.994919 0.000000 8 H 2.934440 1.093892 0.000000 9 C 2.831823 1.520484 2.160791 0.000000 10 H 2.609077 2.140316 3.053160 1.089868 0.000000 11 H 3.429620 2.129975 2.494655 1.090570 1.754193 12 C 4.036530 2.518098 2.751881 1.522818 2.158671 13 H 4.608079 2.780480 2.564765 2.170507 3.070905 14 H 4.813217 3.465486 3.752881 2.162456 2.496294 15 H 4.021662 2.777740 3.102698 2.164802 2.513904 16 O 2.265477 2.394034 2.988021 2.732699 2.784574 17 O 3.005260 3.685822 4.207276 4.149125 4.068331 18 H 2.972635 4.032325 4.740054 4.335944 4.006587 19 O 1.944231 1.424456 2.011657 2.462300 2.732481 20 O 1.277082 2.232659 3.156173 2.907808 2.626254 11 12 13 14 15 11 H 0.000000 12 C 2.159432 0.000000 13 H 2.515935 1.091538 0.000000 14 H 2.499672 1.089154 1.762560 0.000000 15 H 3.066815 1.088895 1.763294 1.764420 0.000000 16 O 2.504403 4.234837 4.617409 4.805891 4.768949 17 O 3.876727 5.658646 6.033733 6.204064 6.152035 18 H 4.170045 5.854380 6.383000 6.321265 6.270340 19 O 3.373480 2.982312 3.345129 3.979114 2.680615 20 O 3.808753 3.695809 4.351518 4.491293 3.349108 16 17 18 19 20 16 O 0.000000 17 O 1.428438 0.000000 18 H 1.865361 0.963684 0.000000 19 O 3.459880 4.561664 4.747531 0.000000 20 O 3.383782 4.265644 4.171620 1.402164 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707521 1.076273 0.965623 2 1 0 -1.884652 0.612856 1.939897 3 1 0 -1.193921 2.023612 1.113062 4 1 0 -2.666627 1.257889 0.489964 5 6 0 -0.839110 0.183021 0.127743 6 1 0 -0.486885 0.852864 -0.953922 7 6 0 0.655367 0.131457 0.513910 8 1 0 0.789729 0.171081 1.598796 9 6 0 1.427765 -1.038921 -0.073873 10 1 0 1.281563 -1.054998 -1.153770 11 1 0 1.001342 -1.961426 0.321715 12 6 0 2.911732 -0.956699 0.257876 13 1 0 3.075353 -0.962691 1.337064 14 1 0 3.447990 -1.804721 -0.165848 15 1 0 3.348779 -0.043247 -0.142486 16 8 0 -1.304075 -1.088880 -0.120726 17 8 0 -2.710524 -1.082706 -0.370322 18 1 0 -2.720942 -1.070983 -1.333879 19 8 0 1.095845 1.398490 0.034658 20 8 0 0.583612 1.474219 -1.268394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3437288 1.1024486 0.9030318 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.8058108433 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 509.7942556728 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003872 0.000498 -0.000246 Ang= -0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.809385597 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.000033085 0.000384853 -0.000441242 2 1 -0.000130100 -0.000183011 -0.000237287 3 1 0.000023093 0.000068451 -0.000142988 4 1 -0.000144483 0.000285359 0.000530211 5 6 -0.000453836 -0.001836190 0.001997026 6 1 0.001015193 0.000627157 -0.000217913 7 6 0.000455973 0.000932224 -0.001908439 8 1 -0.000148597 0.000459728 0.000060898 9 6 -0.000038783 0.000158300 0.000120337 10 1 0.000007290 -0.000106861 0.000016392 11 1 0.000019055 -0.000140680 -0.000095940 12 6 -0.000136287 0.000072960 0.000117327 13 1 0.000058792 -0.000033610 0.000063090 14 1 -0.000036779 -0.000035131 0.000004381 15 1 0.000002313 0.000016065 -0.000053081 16 8 -0.003546293 0.001181493 -0.000997506 17 8 0.005095006 0.000939313 0.000310900 18 1 -0.001014047 -0.001051439 -0.000551981 19 8 -0.000409247 -0.000650666 -0.001440975 20 8 -0.000651348 -0.001088316 0.002866788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005095006 RMS 0.001094115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003987124 RMS 0.000601100 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.08692 0.00181 0.00205 0.00280 0.00299 Eigenvalues --- 0.00423 0.00700 0.01341 0.02646 0.03021 Eigenvalues --- 0.03360 0.03694 0.03856 0.04293 0.04421 Eigenvalues --- 0.04494 0.04561 0.05341 0.06328 0.06393 Eigenvalues --- 0.07119 0.10042 0.10399 0.11628 0.11992 Eigenvalues --- 0.12107 0.12486 0.13858 0.14292 0.15033 Eigenvalues --- 0.15872 0.17143 0.17947 0.20211 0.21110 Eigenvalues --- 0.23547 0.24557 0.26392 0.26688 0.27955 Eigenvalues --- 0.28974 0.30517 0.32075 0.32390 0.32452 Eigenvalues --- 0.32575 0.32743 0.33040 0.33420 0.33739 Eigenvalues --- 0.33834 0.34275 0.45065 0.48895 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.73937 -0.59296 -0.14008 0.11052 -0.08120 D5 D2 D8 D24 A35 1 0.07462 0.07184 0.06804 -0.06509 -0.06482 RFO step: Lambda0=8.673343074D-06 Lambda=-8.48816772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02987820 RMS(Int)= 0.02074131 Iteration 2 RMS(Cart)= 0.03157576 RMS(Int)= 0.00335455 Iteration 3 RMS(Cart)= 0.00320183 RMS(Int)= 0.00001899 Iteration 4 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000875 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06607 -0.00012 0.00000 -0.00010 -0.00010 2.06597 R2 2.05535 0.00006 0.00000 0.00024 0.00024 2.05559 R3 2.05200 -0.00006 0.00000 0.00022 0.00022 2.05222 R4 2.83716 0.00030 0.00000 0.00111 0.00111 2.83826 R5 2.49469 -0.00058 0.00000 -0.01800 -0.01801 2.47668 R6 2.91854 -0.00017 0.00000 0.00054 0.00054 2.91908 R7 2.60183 -0.00098 0.00000 -0.00644 -0.00644 2.59539 R8 2.41333 -0.00143 0.00000 0.01013 0.01014 2.42347 R9 2.06716 0.00007 0.00000 0.00047 0.00047 2.06763 R10 2.87330 -0.00008 0.00000 -0.00034 -0.00034 2.87295 R11 2.69183 -0.00105 0.00000 -0.00355 -0.00356 2.68828 R12 2.05955 -0.00001 0.00000 0.00009 0.00009 2.05964 R13 2.06088 0.00007 0.00000 0.00036 0.00036 2.06123 R14 2.87771 -0.00008 0.00000 -0.00015 -0.00015 2.87756 R15 2.06271 0.00007 0.00000 0.00019 0.00019 2.06290 R16 2.05820 0.00001 0.00000 0.00015 0.00015 2.05835 R17 2.05771 0.00004 0.00000 0.00011 0.00011 2.05782 R18 2.69936 -0.00399 0.00000 -0.00949 -0.00949 2.68987 R19 1.82110 0.00059 0.00000 -0.00085 -0.00085 1.82024 R20 2.64971 -0.00203 0.00000 -0.00837 -0.00835 2.64135 A1 1.90169 0.00023 0.00000 0.00127 0.00126 1.90296 A2 1.89457 -0.00035 0.00000 -0.00126 -0.00126 1.89331 A3 1.91648 -0.00034 0.00000 -0.00020 -0.00021 1.91628 A4 1.90793 -0.00029 0.00000 -0.00222 -0.00222 1.90571 A5 1.89729 -0.00019 0.00000 -0.00186 -0.00185 1.89544 A6 1.94544 0.00093 0.00000 0.00424 0.00424 1.94968 A7 1.88568 -0.00001 0.00000 0.00048 0.00046 1.88615 A8 2.02643 0.00008 0.00000 0.00055 0.00056 2.02699 A9 2.04317 0.00042 0.00000 0.00162 0.00160 2.04477 A10 1.53442 -0.00040 0.00000 0.00385 0.00384 1.53826 A11 1.99432 -0.00019 0.00000 -0.00836 -0.00834 1.98597 A12 1.91885 -0.00014 0.00000 0.00158 0.00158 1.92043 A13 2.30809 -0.00031 0.00000 -0.00104 -0.00108 2.30701 A14 1.94510 -0.00015 0.00000 -0.00152 -0.00153 1.94358 A15 2.00491 -0.00002 0.00000 0.00084 0.00085 2.00576 A16 1.75728 0.00017 0.00000 0.00237 0.00235 1.75963 A17 1.92717 0.00014 0.00000 0.00034 0.00033 1.92750 A18 1.83742 -0.00016 0.00000 -0.00296 -0.00294 1.83448 A19 1.97962 0.00001 0.00000 0.00071 0.00070 1.98031 A20 1.90313 0.00009 0.00000 0.00026 0.00026 1.90339 A21 1.88837 0.00012 0.00000 0.00158 0.00158 1.88995 A22 1.94901 -0.00017 0.00000 -0.00053 -0.00053 1.94848 A23 1.86971 -0.00008 0.00000 -0.00070 -0.00070 1.86902 A24 1.92557 0.00006 0.00000 0.00035 0.00035 1.92592 A25 1.92590 -0.00002 0.00000 -0.00095 -0.00095 1.92495 A26 1.94031 0.00009 0.00000 0.00048 0.00048 1.94079 A27 1.93158 -0.00008 0.00000 -0.00026 -0.00026 1.93132 A28 1.93512 -0.00002 0.00000 -0.00014 -0.00014 1.93498 A29 1.88237 -0.00002 0.00000 -0.00027 -0.00027 1.88210 A30 1.88384 0.00001 0.00000 0.00037 0.00037 1.88421 A31 1.88862 0.00003 0.00000 -0.00018 -0.00018 1.88844 A32 1.93912 0.00086 0.00000 -0.00940 -0.00940 1.92972 A33 1.75728 0.00185 0.00000 -0.00390 -0.00390 1.75338 A34 1.82114 -0.00034 0.00000 0.00059 0.00056 1.82170 A35 1.62193 0.00087 0.00000 0.00145 0.00145 1.62338 D1 -2.98403 0.00016 0.00000 -0.00689 -0.00688 -2.99091 D2 -1.29595 -0.00028 0.00000 -0.00188 -0.00188 -1.29783 D3 1.01839 0.00006 0.00000 0.00312 0.00312 1.02151 D4 -0.90512 0.00012 0.00000 -0.00658 -0.00658 -0.91170 D5 0.78296 -0.00032 0.00000 -0.00158 -0.00158 0.78138 D6 3.09730 0.00003 0.00000 0.00342 0.00342 3.10073 D7 1.19902 0.00022 0.00000 -0.00791 -0.00791 1.19111 D8 2.88710 -0.00022 0.00000 -0.00291 -0.00292 2.88419 D9 -1.08174 0.00012 0.00000 0.00209 0.00209 -1.07965 D10 1.74873 -0.00010 0.00000 0.01547 0.01545 1.76418 D11 -0.29022 -0.00005 0.00000 0.01349 0.01347 -0.27675 D12 -2.22710 0.00031 0.00000 0.01105 0.01106 -2.21604 D13 0.65097 0.00008 0.00000 -0.01423 -0.01423 0.63674 D14 2.85938 0.00012 0.00000 -0.01438 -0.01439 2.84499 D15 -1.29043 0.00023 0.00000 -0.01151 -0.01152 -1.30195 D16 2.55520 -0.00011 0.00000 -0.01167 -0.01169 2.54352 D17 -1.51958 -0.00007 0.00000 -0.01183 -0.01184 -1.53142 D18 0.61380 0.00004 0.00000 -0.00896 -0.00898 0.60482 D19 -1.71903 -0.00049 0.00000 -0.01894 -0.01895 -1.73797 D20 0.48938 -0.00045 0.00000 -0.01910 -0.01910 0.47028 D21 2.62275 -0.00034 0.00000 -0.01623 -0.01624 2.60652 D22 0.69441 0.00030 0.00000 0.01074 0.01074 0.70515 D23 -1.53477 0.00009 0.00000 0.01678 0.01677 -1.51800 D24 3.05619 0.00071 0.00000 0.01498 0.01499 3.07119 D25 -0.19201 0.00003 0.00000 -0.00976 -0.00976 -0.20177 D26 0.92769 0.00012 0.00000 0.00838 0.00837 0.93607 D27 -1.10023 0.00011 0.00000 0.00820 0.00819 -1.09204 D28 3.06012 0.00015 0.00000 0.00866 0.00865 3.06877 D29 -3.13792 0.00002 0.00000 0.00727 0.00727 -3.13066 D30 1.11734 0.00000 0.00000 0.00709 0.00709 1.12442 D31 -1.00549 0.00005 0.00000 0.00754 0.00754 -0.99795 D32 -1.08048 -0.00008 0.00000 0.00421 0.00422 -1.07626 D33 -3.10840 -0.00010 0.00000 0.00403 0.00404 -3.10437 D34 1.05195 -0.00005 0.00000 0.00448 0.00449 1.05644 D35 -0.84260 0.00007 0.00000 0.00758 0.00756 -0.83503 D36 -2.86592 0.00022 0.00000 0.00932 0.00931 -2.85661 D37 1.30842 0.00015 0.00000 0.01047 0.01046 1.31888 D38 1.04467 0.00001 0.00000 -0.00012 -0.00012 1.04455 D39 3.13619 -0.00001 0.00000 -0.00033 -0.00033 3.13586 D40 -1.05105 -0.00003 0.00000 -0.00081 -0.00081 -1.05186 D41 -3.11903 0.00006 0.00000 0.00010 0.00010 -3.11893 D42 -1.02752 0.00004 0.00000 -0.00011 -0.00011 -1.02763 D43 1.06843 0.00001 0.00000 -0.00060 -0.00060 1.06784 D44 -1.05632 -0.00002 0.00000 -0.00113 -0.00113 -1.05745 D45 1.03519 -0.00004 0.00000 -0.00134 -0.00134 1.03385 D46 3.13114 -0.00007 0.00000 -0.00182 -0.00182 3.12932 D47 1.68679 0.00184 0.00000 0.40348 0.40348 2.09027 D48 0.61999 0.00006 0.00000 -0.00030 -0.00032 0.61967 Item Value Threshold Converged? Maximum Force 0.003987 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.530518 0.001800 NO RMS Displacement 0.059485 0.001200 NO Predicted change in Energy=-4.912086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707411 1.049697 1.000477 2 1 0 -1.867280 0.588921 1.978920 3 1 0 -1.199375 2.002000 1.135619 4 1 0 -2.675278 1.223696 0.539683 5 6 0 -0.841360 0.160446 0.154887 6 1 0 -0.518680 0.820294 -0.930542 7 6 0 0.659327 0.126002 0.519409 8 1 0 0.808043 0.187529 1.601649 9 6 0 1.431661 -1.050032 -0.056578 10 1 0 1.276947 -1.083513 -1.134938 11 1 0 1.013447 -1.969124 0.355880 12 6 0 2.917653 -0.956315 0.262462 13 1 0 3.090025 -0.944925 1.340346 14 1 0 3.454186 -1.808724 -0.152218 15 1 0 3.347631 -0.047529 -0.155924 16 8 0 -1.296447 -1.112882 -0.085582 17 8 0 -2.698427 -1.104661 -0.331556 18 1 0 -2.721756 -1.469132 -1.222864 19 8 0 1.085787 1.385668 0.014342 20 8 0 0.548518 1.442605 -1.274760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093262 0.000000 3 H 1.087771 1.775963 0.000000 4 H 1.085989 1.768389 1.771775 0.000000 5 C 1.501944 2.136164 2.116916 2.154489 0.000000 6 H 2.279154 3.215155 2.475641 2.641062 1.310602 7 C 2.585747 2.954353 2.711799 3.510687 1.544708 8 H 2.726216 2.731446 2.745763 3.786150 2.194170 9 C 3.921734 4.208613 4.202212 4.732051 2.583911 10 H 4.244641 4.730677 4.561577 4.873155 2.774581 11 H 4.114833 4.180483 4.612418 4.882066 2.831214 12 C 5.095093 5.313150 5.144312 6.009174 3.922869 13 H 5.206671 5.228320 5.208189 6.211496 4.252404 14 H 6.011768 6.213569 6.151078 6.873472 4.735362 15 H 5.300436 5.670796 5.152079 6.194781 4.205651 16 O 2.454621 2.735717 3.347125 2.784192 1.373423 17 O 2.719868 2.982838 3.748480 2.486129 2.299091 18 H 3.509507 3.900914 4.464174 3.218704 2.844224 19 O 2.981157 3.635240 2.618987 3.801029 2.287972 20 O 3.228048 4.141411 3.029518 3.705804 2.370566 6 7 8 9 10 6 H 0.000000 7 C 1.993013 0.000000 8 H 2.927896 1.094141 0.000000 9 C 2.840029 1.520302 2.161058 0.000000 10 H 2.624982 2.140385 3.053576 1.089917 0.000000 11 H 3.432659 2.131126 2.499056 1.090758 1.753933 12 C 4.048208 2.517433 2.748137 1.522742 2.158894 13 H 4.614724 2.780129 2.560893 2.170856 3.071398 14 H 4.827130 3.464893 3.750086 2.162260 2.496406 15 H 4.037514 2.777260 3.097390 2.164677 2.513855 16 O 2.248565 2.392885 2.994444 2.728986 2.779274 17 O 2.969096 3.676028 4.207418 4.139592 4.055794 18 H 3.190683 4.124523 4.814756 4.334367 4.018215 19 O 1.945963 1.422575 2.008039 2.461157 2.730245 20 O 1.282447 2.228175 3.149015 2.911554 2.632760 11 12 13 14 15 11 H 0.000000 12 C 2.158821 0.000000 13 H 2.516015 1.091639 0.000000 14 H 2.498219 1.089232 1.762528 0.000000 15 H 3.066413 1.088954 1.763662 1.764419 0.000000 16 O 2.502728 4.231346 4.615475 4.801786 4.765227 17 O 3.872709 5.649356 6.027184 6.195362 6.140293 18 H 4.085849 5.854238 6.373510 6.277249 6.324300 19 O 3.372908 2.983652 3.347674 3.980100 2.683092 20 O 3.809861 3.705492 4.358708 4.502682 3.362637 16 17 18 19 20 16 O 0.000000 17 O 1.423418 0.000000 18 H 1.857910 0.963232 0.000000 19 O 3.453661 4.543309 4.917107 0.000000 20 O 3.368761 4.233302 4.378994 1.397743 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705248 1.083796 0.971857 2 1 0 -1.877612 0.621655 1.947531 3 1 0 -1.190374 2.031367 1.114187 4 1 0 -2.667517 1.267298 0.503095 5 6 0 -0.839355 0.189593 0.131342 6 1 0 -0.501567 0.849714 -0.949314 7 6 0 0.657722 0.141384 0.508911 8 1 0 0.797430 0.198614 1.592586 9 6 0 1.425105 -1.039550 -0.063659 10 1 0 1.279602 -1.068694 -1.143427 11 1 0 0.995512 -1.956208 0.342471 12 6 0 2.908974 -0.959351 0.268669 13 1 0 3.071950 -0.952444 1.348051 14 1 0 3.441896 -1.815120 -0.143738 15 1 0 3.350296 -0.053081 -0.143315 16 8 0 -1.303077 -1.079145 -0.116769 17 8 0 -2.702719 -1.058328 -0.375005 18 1 0 -2.721294 -1.420090 -1.267529 19 8 0 1.099259 1.398792 0.011228 20 8 0 0.573849 1.463900 -1.282368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3398182 1.1042520 0.9054428 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.1061219267 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.0946574379 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005359 -0.000507 -0.000240 Ang= 0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.809732269 A.U. after 17 cycles NFock= 17 Conv=0.59D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.000039789 -0.000047986 -0.000005626 2 1 0.000033233 0.000011470 0.000039656 3 1 0.000007115 -0.000006788 0.000044590 4 1 0.000043994 -0.000098445 -0.000103286 5 6 0.000130322 0.000567468 -0.000175001 6 1 -0.000114168 0.000038663 0.000126123 7 6 -0.000059751 -0.000053476 0.000084301 8 1 0.000037665 0.000034879 -0.000007624 9 6 0.000014049 -0.000008366 0.000065346 10 1 0.000019734 0.000015647 -0.000022466 11 1 -0.000002348 0.000006224 -0.000010892 12 6 0.000000616 -0.000007353 -0.000012567 13 1 -0.000008276 -0.000001091 -0.000005980 14 1 0.000006572 -0.000000340 0.000003305 15 1 0.000003236 -0.000000562 0.000000854 16 8 -0.000266177 -0.000397445 -0.000125742 17 8 -0.000146841 -0.000158270 -0.000054115 18 1 0.000199250 0.000161101 0.000189913 19 8 0.000076969 -0.000014162 0.000072537 20 8 -0.000014983 -0.000041167 -0.000103325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567468 RMS 0.000120657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434761 RMS 0.000072895 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.08703 0.00181 0.00206 0.00289 0.00389 Eigenvalues --- 0.00428 0.00718 0.01340 0.02646 0.03022 Eigenvalues --- 0.03360 0.03694 0.03857 0.04293 0.04421 Eigenvalues --- 0.04494 0.04561 0.05343 0.06329 0.06394 Eigenvalues --- 0.07119 0.10046 0.10410 0.11630 0.11992 Eigenvalues --- 0.12107 0.12486 0.13858 0.14295 0.15039 Eigenvalues --- 0.15872 0.17144 0.17975 0.20212 0.21114 Eigenvalues --- 0.23548 0.24563 0.26393 0.26700 0.28006 Eigenvalues --- 0.28977 0.30524 0.32086 0.32397 0.32454 Eigenvalues --- 0.32586 0.32744 0.33041 0.33420 0.33739 Eigenvalues --- 0.33834 0.34276 0.45087 0.48903 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73918 0.59305 0.13967 -0.11107 0.08132 D5 D2 D8 D24 A35 1 -0.07484 -0.07206 -0.06822 0.06551 0.06503 RFO step: Lambda0=1.163398736D-07 Lambda=-8.98528638D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00628026 RMS(Int)= 0.00010579 Iteration 2 RMS(Cart)= 0.00010061 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06597 0.00003 0.00000 0.00008 0.00008 2.06605 R2 2.05559 0.00000 0.00000 0.00004 0.00004 2.05563 R3 2.05222 -0.00001 0.00000 -0.00005 -0.00005 2.05217 R4 2.83826 -0.00017 0.00000 -0.00065 -0.00065 2.83761 R5 2.47668 -0.00009 0.00000 0.00015 0.00015 2.47683 R6 2.91908 0.00005 0.00000 -0.00001 -0.00001 2.91907 R7 2.59539 0.00043 0.00000 0.00173 0.00173 2.59712 R8 2.42347 0.00003 0.00000 -0.00187 -0.00187 2.42161 R9 2.06763 0.00000 0.00000 0.00000 0.00000 2.06762 R10 2.87295 0.00001 0.00000 -0.00003 -0.00003 2.87292 R11 2.68828 -0.00001 0.00000 0.00032 0.00032 2.68859 R12 2.05964 0.00002 0.00000 0.00008 0.00008 2.05972 R13 2.06123 -0.00001 0.00000 -0.00007 -0.00007 2.06117 R14 2.87756 0.00000 0.00000 0.00001 0.00001 2.87757 R15 2.06290 -0.00001 0.00000 -0.00001 -0.00001 2.06289 R16 2.05835 0.00000 0.00000 0.00000 0.00000 2.05836 R17 2.05782 0.00000 0.00000 0.00003 0.00003 2.05785 R18 2.68987 -0.00007 0.00000 -0.00089 -0.00089 2.68898 R19 1.82024 -0.00024 0.00000 -0.00032 -0.00032 1.81992 R20 2.64135 0.00009 0.00000 0.00034 0.00034 2.64169 A1 1.90296 -0.00004 0.00000 -0.00042 -0.00042 1.90254 A2 1.89331 0.00009 0.00000 0.00037 0.00037 1.89368 A3 1.91628 0.00003 0.00000 0.00007 0.00007 1.91634 A4 1.90571 0.00008 0.00000 0.00064 0.00064 1.90635 A5 1.89544 0.00006 0.00000 0.00050 0.00050 1.89594 A6 1.94968 -0.00022 0.00000 -0.00115 -0.00115 1.94852 A7 1.88615 0.00001 0.00000 0.00073 0.00073 1.88688 A8 2.02699 0.00000 0.00000 0.00046 0.00046 2.02745 A9 2.04477 -0.00005 0.00000 -0.00045 -0.00046 2.04432 A10 1.53826 0.00003 0.00000 0.00070 0.00069 1.53896 A11 1.98597 0.00001 0.00000 -0.00096 -0.00096 1.98501 A12 1.92043 0.00001 0.00000 -0.00022 -0.00021 1.92022 A13 2.30701 0.00001 0.00000 0.00062 0.00061 2.30762 A14 1.94358 0.00002 0.00000 -0.00015 -0.00015 1.94343 A15 2.00576 0.00001 0.00000 0.00061 0.00061 2.00637 A16 1.75963 0.00000 0.00000 0.00040 0.00040 1.76002 A17 1.92750 -0.00001 0.00000 -0.00003 -0.00003 1.92748 A18 1.83448 -0.00001 0.00000 -0.00046 -0.00046 1.83402 A19 1.98031 -0.00001 0.00000 -0.00045 -0.00045 1.97986 A20 1.90339 0.00000 0.00000 -0.00028 -0.00028 1.90311 A21 1.88995 0.00000 0.00000 0.00037 0.00037 1.89033 A22 1.94848 0.00002 0.00000 -0.00006 -0.00006 1.94842 A23 1.86902 0.00001 0.00000 0.00002 0.00002 1.86904 A24 1.92592 -0.00002 0.00000 -0.00012 -0.00012 1.92581 A25 1.92495 0.00000 0.00000 0.00007 0.00007 1.92502 A26 1.94079 -0.00001 0.00000 -0.00009 -0.00009 1.94070 A27 1.93132 0.00001 0.00000 0.00006 0.00006 1.93138 A28 1.93498 0.00001 0.00000 0.00009 0.00009 1.93507 A29 1.88210 0.00000 0.00000 -0.00005 -0.00005 1.88205 A30 1.88421 0.00000 0.00000 0.00004 0.00004 1.88426 A31 1.88844 -0.00001 0.00000 -0.00006 -0.00006 1.88839 A32 1.92972 0.00009 0.00000 0.00133 0.00133 1.93104 A33 1.75338 -0.00034 0.00000 -0.00011 -0.00011 1.75327 A34 1.82170 -0.00002 0.00000 -0.00004 -0.00004 1.82166 A35 1.62338 0.00000 0.00000 0.00004 0.00004 1.62342 D1 -2.99091 -0.00002 0.00000 0.00160 0.00160 -2.98931 D2 -1.29783 0.00002 0.00000 0.00299 0.00299 -1.29484 D3 1.02151 -0.00001 0.00000 0.00266 0.00266 1.02417 D4 -0.91170 -0.00001 0.00000 0.00143 0.00143 -0.91026 D5 0.78138 0.00003 0.00000 0.00282 0.00282 0.78420 D6 3.10073 0.00000 0.00000 0.00249 0.00249 3.10322 D7 1.19111 -0.00001 0.00000 0.00184 0.00184 1.19295 D8 2.88419 0.00003 0.00000 0.00323 0.00323 2.88741 D9 -1.07965 0.00001 0.00000 0.00290 0.00290 -1.07676 D10 1.76418 0.00005 0.00000 0.00691 0.00691 1.77109 D11 -0.27675 0.00004 0.00000 0.00608 0.00608 -0.27067 D12 -2.21604 0.00001 0.00000 0.00613 0.00613 -2.20991 D13 0.63674 -0.00003 0.00000 -0.00515 -0.00515 0.63160 D14 2.84499 -0.00002 0.00000 -0.00481 -0.00481 2.84018 D15 -1.30195 -0.00003 0.00000 -0.00477 -0.00477 -1.30673 D16 2.54352 -0.00001 0.00000 -0.00391 -0.00391 2.53961 D17 -1.53142 0.00000 0.00000 -0.00357 -0.00357 -1.53499 D18 0.60482 -0.00001 0.00000 -0.00354 -0.00354 0.60128 D19 -1.73797 0.00002 0.00000 -0.00470 -0.00470 -1.74267 D20 0.47028 0.00002 0.00000 -0.00436 -0.00436 0.46591 D21 2.60652 0.00002 0.00000 -0.00433 -0.00433 2.60219 D22 0.70515 -0.00003 0.00000 -0.00059 -0.00059 0.70455 D23 -1.51800 0.00000 0.00000 -0.00029 -0.00029 -1.51830 D24 3.07119 -0.00005 0.00000 -0.00060 -0.00059 3.07059 D25 -0.20177 -0.00003 0.00000 -0.00542 -0.00542 -0.20720 D26 0.93607 0.00000 0.00000 0.00410 0.00410 0.94016 D27 -1.09204 0.00000 0.00000 0.00403 0.00402 -1.08802 D28 3.06877 -0.00001 0.00000 0.00372 0.00372 3.07249 D29 -3.13066 0.00003 0.00000 0.00437 0.00437 -3.12628 D30 1.12442 0.00002 0.00000 0.00430 0.00430 1.12872 D31 -0.99795 0.00002 0.00000 0.00399 0.00399 -0.99396 D32 -1.07626 0.00000 0.00000 0.00348 0.00348 -1.07278 D33 -3.10437 0.00000 0.00000 0.00340 0.00340 -3.10096 D34 1.05644 0.00000 0.00000 0.00310 0.00310 1.05955 D35 -0.83503 0.00003 0.00000 0.00182 0.00182 -0.83321 D36 -2.85661 0.00001 0.00000 0.00198 0.00198 -2.85463 D37 1.31888 0.00004 0.00000 0.00258 0.00258 1.32146 D38 1.04455 0.00000 0.00000 0.00062 0.00062 1.04517 D39 3.13586 0.00000 0.00000 0.00054 0.00054 3.13640 D40 -1.05186 0.00000 0.00000 0.00057 0.00057 -1.05129 D41 -3.11893 0.00000 0.00000 0.00015 0.00015 -3.11879 D42 -1.02763 0.00000 0.00000 0.00006 0.00006 -1.02756 D43 1.06784 0.00000 0.00000 0.00009 0.00009 1.06793 D44 -1.05745 0.00000 0.00000 0.00014 0.00014 -1.05731 D45 1.03385 0.00000 0.00000 0.00006 0.00006 1.03391 D46 3.12932 0.00000 0.00000 0.00009 0.00009 3.12941 D47 2.09027 -0.00016 0.00000 -0.03425 -0.03425 2.05602 D48 0.61967 0.00000 0.00000 0.00126 0.00126 0.62092 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.046295 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-4.442216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707586 1.046752 1.002740 2 1 0 -1.862682 0.586341 1.982170 3 1 0 -1.202678 2.001036 1.135804 4 1 0 -2.677294 1.216132 0.544166 5 6 0 -0.841522 0.159904 0.155250 6 1 0 -0.522551 0.819885 -0.931288 7 6 0 0.659901 0.127274 0.516881 8 1 0 0.810626 0.193259 1.598578 9 6 0 1.432199 -1.050361 -0.055832 10 1 0 1.278882 -1.085419 -1.134383 11 1 0 1.013014 -1.968579 0.357487 12 6 0 2.917856 -0.956834 0.264846 13 1 0 3.088852 -0.944024 1.342929 14 1 0 3.454563 -1.810068 -0.147914 15 1 0 3.348827 -0.048855 -0.154305 16 8 0 -1.295416 -1.114863 -0.085071 17 8 0 -2.697509 -1.110656 -0.327763 18 1 0 -2.719561 -1.444633 -1.230790 19 8 0 1.085528 1.385224 0.006390 20 8 0 0.543760 1.438505 -1.281182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093305 0.000000 3 H 1.087794 1.775754 0.000000 4 H 1.085962 1.768639 1.772174 0.000000 5 C 1.501601 2.135942 2.116999 2.153353 0.000000 6 H 2.279526 3.215389 2.475997 2.641381 1.310680 7 C 2.585825 2.953174 2.713531 3.510445 1.544705 8 H 2.724860 2.729145 2.745107 3.784658 2.194060 9 C 3.921314 4.205768 4.203998 4.731270 2.584397 10 H 4.246462 4.730445 4.564876 4.875037 2.776706 11 H 4.112205 4.175744 4.612256 4.878073 2.830308 12 C 5.094464 5.308874 5.146491 6.008786 3.923269 13 H 5.204299 5.221909 5.208983 6.209084 4.251715 14 H 6.011090 6.209117 6.153238 6.872883 4.735931 15 H 5.301549 5.668141 5.155835 6.196949 4.206950 16 O 2.454750 2.736672 3.347830 2.781917 1.374339 17 O 2.721139 2.985385 3.749557 2.484876 2.300503 18 H 3.495676 3.896436 4.446835 3.198739 2.832433 19 O 2.984755 3.637837 2.625012 3.804815 2.288469 20 O 3.230840 4.143261 3.034520 3.708980 2.370056 6 7 8 9 10 6 H 0.000000 7 C 1.993764 0.000000 8 H 2.927497 1.094138 0.000000 9 C 2.843464 1.520286 2.161021 0.000000 10 H 2.629941 2.140195 3.053417 1.089958 0.000000 11 H 3.434302 2.131360 2.500962 1.090722 1.753949 12 C 4.052637 2.517375 2.746266 1.522747 2.158846 13 H 4.617972 2.780258 2.559117 2.170792 3.071329 14 H 4.831952 3.464878 3.748860 2.162311 2.496363 15 H 4.043016 2.777019 3.094136 2.164757 2.513899 16 O 2.248701 2.393432 2.996877 2.728535 2.780096 17 O 2.970130 3.676696 4.209275 4.139091 4.057457 18 H 3.169321 4.116553 4.811469 4.332792 4.015704 19 O 1.945447 1.422743 2.007838 2.460920 2.728154 20 O 1.281458 2.228418 3.148789 2.912947 2.632897 11 12 13 14 15 11 H 0.000000 12 C 2.158851 0.000000 13 H 2.515932 1.091635 0.000000 14 H 2.498343 1.089235 1.762495 0.000000 15 H 3.066479 1.088967 1.763696 1.764396 0.000000 16 O 2.500707 4.230731 4.614128 4.800996 4.765518 17 O 3.869571 5.648644 6.025027 6.194313 6.141310 18 H 4.090141 5.852807 6.372778 6.279010 6.319205 19 O 3.372910 2.984873 3.350379 3.980707 2.684200 20 O 3.809679 3.710012 4.363473 4.506695 3.369049 16 17 18 19 20 16 O 0.000000 17 O 1.422948 0.000000 18 H 1.857312 0.963061 0.000000 19 O 3.453650 4.544496 4.900756 0.000000 20 O 3.366443 4.232382 4.354801 1.397924 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705560 1.079055 0.977834 2 1 0 -1.873685 0.613837 1.952832 3 1 0 -1.193721 2.028074 1.121638 4 1 0 -2.669481 1.259711 0.511431 5 6 0 -0.839331 0.190104 0.132718 6 1 0 -0.504634 0.854137 -0.946596 7 6 0 0.658338 0.142197 0.507959 8 1 0 0.799587 0.200052 1.591399 9 6 0 1.425759 -1.038444 -0.065118 10 1 0 1.282155 -1.065371 -1.145239 11 1 0 0.994879 -1.955587 0.338447 12 6 0 2.909128 -0.959807 0.269833 13 1 0 3.070222 -0.955276 1.349507 14 1 0 3.442283 -1.815035 -0.143401 15 1 0 3.351758 -0.052967 -0.139520 16 8 0 -1.301922 -1.079145 -0.119913 17 8 0 -2.701615 -1.061270 -0.375488 18 1 0 -2.718163 -1.389342 -1.280795 19 8 0 1.099481 1.399610 0.009457 20 8 0 0.570155 1.465697 -1.282688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3376629 1.1039893 0.9057486 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.0702284252 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.0587595762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000859 -0.000126 -0.000256 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.809737466 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.000012159 0.000008344 0.000001435 2 1 0.000002544 0.000000370 0.000001517 3 1 0.000003559 0.000000192 0.000005590 4 1 0.000008165 -0.000009072 -0.000006928 5 6 0.000005611 0.000040845 -0.000039910 6 1 -0.000011920 -0.000017499 0.000016298 7 6 0.000004781 -0.000001021 0.000014487 8 1 0.000004036 -0.000006942 -0.000000389 9 6 -0.000000902 -0.000002358 0.000001203 10 1 0.000000340 0.000000979 0.000000579 11 1 -0.000000242 0.000002373 -0.000000468 12 6 0.000001336 0.000001145 -0.000001539 13 1 -0.000000592 0.000000139 -0.000000953 14 1 -0.000000445 0.000001021 0.000000280 15 1 -0.000000569 -0.000000242 0.000001858 16 8 0.000039631 -0.000027036 0.000051775 17 8 -0.000062514 -0.000043844 -0.000015858 18 1 -0.000015340 0.000022683 -0.000018659 19 8 -0.000007346 0.000011507 0.000010994 20 8 0.000017710 0.000018416 -0.000021312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062514 RMS 0.000017501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082800 RMS 0.000013005 Search for a saddle point. Step number 5 out of a maximum of 113 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 --- -0.08719 0.00183 0.00207 0.00265 0.00311 Eigenvalues --- 0.00456 0.00711 0.01340 0.02646 0.03022 Eigenvalues --- 0.03360 0.03695 0.03857 0.04293 0.04421 Eigenvalues --- 0.04494 0.04561 0.05343 0.06330 0.06395 Eigenvalues --- 0.07119 0.10048 0.10414 0.11629 0.11992 Eigenvalues --- 0.12107 0.12486 0.13858 0.14294 0.15038 Eigenvalues --- 0.15872 0.17144 0.17990 0.20212 0.21117 Eigenvalues --- 0.23548 0.24568 0.26392 0.26699 0.28023 Eigenvalues --- 0.28979 0.30528 0.32089 0.32398 0.32454 Eigenvalues --- 0.32592 0.32745 0.33041 0.33421 0.33739 Eigenvalues --- 0.33835 0.34277 0.45066 0.48898 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73896 0.59320 0.13915 -0.11137 0.08130 D5 D2 D8 D24 A35 1 -0.07541 -0.07266 -0.06885 0.06591 0.06489 RFO step: Lambda0=6.955540664D-09 Lambda=-9.47943670D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257021 RMS(Int)= 0.00002237 Iteration 2 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R2 2.05563 0.00000 0.00000 0.00000 0.00000 2.05564 R3 2.05217 -0.00001 0.00000 -0.00003 -0.00003 2.05214 R4 2.83761 -0.00001 0.00000 -0.00003 -0.00003 2.83758 R5 2.47683 -0.00001 0.00000 0.00045 0.00045 2.47728 R6 2.91907 0.00001 0.00000 0.00004 0.00004 2.91910 R7 2.59712 0.00005 0.00000 0.00022 0.00022 2.59734 R8 2.42161 0.00002 0.00000 -0.00044 -0.00044 2.42116 R9 2.06762 0.00000 0.00000 -0.00001 -0.00001 2.06762 R10 2.87292 0.00000 0.00000 -0.00003 -0.00003 2.87289 R11 2.68859 0.00001 0.00000 0.00006 0.00006 2.68866 R12 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R13 2.06117 0.00000 0.00000 -0.00001 -0.00001 2.06115 R14 2.87757 0.00000 0.00000 0.00000 0.00000 2.87757 R15 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R16 2.05836 0.00000 0.00000 -0.00001 -0.00001 2.05835 R17 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R18 2.68898 0.00008 0.00000 0.00009 0.00009 2.68907 R19 1.81992 0.00001 0.00000 0.00012 0.00012 1.82005 R20 2.64169 0.00001 0.00000 0.00002 0.00002 2.64171 A1 1.90254 0.00000 0.00000 -0.00002 -0.00002 1.90252 A2 1.89368 0.00001 0.00000 -0.00004 -0.00004 1.89364 A3 1.91634 0.00000 0.00000 -0.00012 -0.00012 1.91622 A4 1.90635 0.00001 0.00000 0.00012 0.00012 1.90647 A5 1.89594 0.00000 0.00000 0.00008 0.00008 1.89602 A6 1.94852 -0.00002 0.00000 -0.00001 -0.00001 1.94851 A7 1.88688 0.00000 0.00000 -0.00016 -0.00016 1.88672 A8 2.02745 -0.00002 0.00000 -0.00018 -0.00018 2.02727 A9 2.04432 0.00001 0.00000 0.00014 0.00014 2.04445 A10 1.53896 0.00000 0.00000 -0.00025 -0.00025 1.53871 A11 1.98501 0.00000 0.00000 0.00029 0.00029 1.98531 A12 1.92022 0.00001 0.00000 0.00007 0.00007 1.92029 A13 2.30762 0.00000 0.00000 0.00013 0.00013 2.30775 A14 1.94343 0.00000 0.00000 0.00001 0.00001 1.94344 A15 2.00637 0.00000 0.00000 0.00000 0.00000 2.00637 A16 1.76002 0.00000 0.00000 -0.00007 -0.00007 1.75995 A17 1.92748 0.00000 0.00000 -0.00001 -0.00001 1.92747 A18 1.83402 0.00000 0.00000 0.00001 0.00001 1.83403 A19 1.97986 0.00000 0.00000 0.00006 0.00006 1.97992 A20 1.90311 0.00000 0.00000 -0.00001 -0.00001 1.90310 A21 1.89033 0.00000 0.00000 -0.00001 -0.00001 1.89031 A22 1.94842 0.00000 0.00000 0.00000 0.00000 1.94842 A23 1.86904 0.00000 0.00000 -0.00003 -0.00003 1.86900 A24 1.92581 0.00000 0.00000 0.00001 0.00001 1.92582 A25 1.92502 0.00000 0.00000 0.00005 0.00005 1.92507 A26 1.94070 0.00000 0.00000 0.00000 0.00000 1.94070 A27 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A28 1.93507 0.00000 0.00000 0.00001 0.00001 1.93508 A29 1.88205 0.00000 0.00000 0.00000 0.00000 1.88205 A30 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A31 1.88839 0.00000 0.00000 0.00000 0.00000 1.88838 A32 1.93104 0.00004 0.00000 0.00046 0.00046 1.93150 A33 1.75327 0.00003 0.00000 0.00085 0.00085 1.75411 A34 1.82166 0.00000 0.00000 -0.00003 -0.00003 1.82164 A35 1.62342 -0.00001 0.00000 0.00000 0.00000 1.62341 D1 -2.98931 0.00000 0.00000 0.00055 0.00055 -2.98877 D2 -1.29484 0.00000 0.00000 0.00010 0.00010 -1.29475 D3 1.02417 0.00000 0.00000 0.00016 0.00016 1.02433 D4 -0.91026 0.00000 0.00000 0.00049 0.00049 -0.90977 D5 0.78420 0.00000 0.00000 0.00004 0.00004 0.78425 D6 3.10322 0.00000 0.00000 0.00011 0.00011 3.10332 D7 1.19295 0.00000 0.00000 0.00069 0.00069 1.19363 D8 2.88741 0.00000 0.00000 0.00024 0.00024 2.88765 D9 -1.07676 0.00000 0.00000 0.00030 0.00030 -1.07646 D10 1.77109 -0.00001 0.00000 -0.00096 -0.00096 1.77013 D11 -0.27067 0.00000 0.00000 -0.00066 -0.00066 -0.27133 D12 -2.20991 -0.00001 0.00000 -0.00066 -0.00066 -2.21058 D13 0.63160 0.00000 0.00000 0.00066 0.00066 0.63226 D14 2.84018 0.00000 0.00000 0.00065 0.00065 2.84084 D15 -1.30673 0.00000 0.00000 0.00068 0.00068 -1.30604 D16 2.53961 0.00000 0.00000 0.00033 0.00033 2.53994 D17 -1.53499 0.00000 0.00000 0.00033 0.00033 -1.53467 D18 0.60128 0.00000 0.00000 0.00035 0.00035 0.60164 D19 -1.74267 0.00001 0.00000 0.00056 0.00056 -1.74211 D20 0.46591 0.00000 0.00000 0.00055 0.00055 0.46647 D21 2.60219 0.00001 0.00000 0.00058 0.00058 2.60277 D22 0.70455 0.00001 0.00000 0.00143 0.00143 0.70598 D23 -1.51830 0.00000 0.00000 0.00124 0.00124 -1.51706 D24 3.07059 -0.00001 0.00000 0.00137 0.00137 3.07196 D25 -0.20720 0.00000 0.00000 0.00054 0.00054 -0.20665 D26 0.94016 0.00000 0.00000 0.00030 0.00030 0.94046 D27 -1.08802 0.00000 0.00000 0.00035 0.00035 -1.08766 D28 3.07249 0.00000 0.00000 0.00030 0.00030 3.07279 D29 -3.12628 0.00000 0.00000 0.00030 0.00030 -3.12598 D30 1.12872 0.00000 0.00000 0.00036 0.00036 1.12908 D31 -0.99396 0.00000 0.00000 0.00031 0.00031 -0.99365 D32 -1.07278 0.00000 0.00000 0.00035 0.00035 -1.07243 D33 -3.10096 0.00000 0.00000 0.00040 0.00040 -3.10056 D34 1.05955 0.00000 0.00000 0.00035 0.00035 1.05990 D35 -0.83321 0.00000 0.00000 -0.00023 -0.00023 -0.83345 D36 -2.85463 0.00000 0.00000 -0.00022 -0.00022 -2.85485 D37 1.32146 0.00000 0.00000 -0.00025 -0.00025 1.32121 D38 1.04517 0.00000 0.00000 0.00024 0.00024 1.04542 D39 3.13640 0.00000 0.00000 0.00023 0.00023 3.13663 D40 -1.05129 0.00000 0.00000 0.00024 0.00024 -1.05105 D41 -3.11879 0.00000 0.00000 0.00023 0.00023 -3.11855 D42 -1.02756 0.00000 0.00000 0.00023 0.00023 -1.02733 D43 1.06793 0.00000 0.00000 0.00023 0.00023 1.06816 D44 -1.05731 0.00000 0.00000 0.00023 0.00023 -1.05709 D45 1.03391 0.00000 0.00000 0.00022 0.00022 1.03413 D46 3.12941 0.00000 0.00000 0.00022 0.00022 3.12963 D47 2.05602 -0.00005 0.00000 -0.01768 -0.01768 2.03834 D48 0.62092 0.00000 0.00000 -0.00009 -0.00009 0.62083 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.021077 0.001800 NO RMS Displacement 0.002570 0.001200 NO Predicted change in Energy=-4.704941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707581 1.046267 1.002815 2 1 0 -1.861814 0.587008 1.982924 3 1 0 -1.202904 2.000885 1.134368 4 1 0 -2.677679 1.214631 0.544726 5 6 0 -0.841834 0.158557 0.155935 6 1 0 -0.523278 0.817712 -0.931512 7 6 0 0.659789 0.126927 0.516904 8 1 0 0.810987 0.193704 1.598483 9 6 0 1.432415 -1.050684 -0.055369 10 1 0 1.278864 -1.086352 -1.133865 11 1 0 1.013643 -1.968843 0.358482 12 6 0 2.918105 -0.956403 0.264931 13 1 0 3.089346 -0.943215 1.342968 14 1 0 3.455090 -1.809514 -0.147712 15 1 0 3.348580 -0.048352 -0.154576 16 8 0 -1.295491 -1.116741 -0.082674 17 8 0 -2.697425 -1.113676 -0.326574 18 1 0 -2.718322 -1.433480 -1.234815 19 8 0 1.084452 1.384817 0.005368 20 8 0 0.542268 1.436774 -1.282093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093307 0.000000 3 H 1.087796 1.775741 0.000000 4 H 1.085947 1.768603 1.772239 0.000000 5 C 1.501584 2.135841 2.117044 2.153319 0.000000 6 H 2.279568 3.215406 2.475813 2.641641 1.310918 7 C 2.585680 2.952858 2.713413 3.510352 1.544723 8 H 2.724861 2.728800 2.745371 3.784638 2.194082 9 C 3.921292 4.205784 4.203862 4.731241 2.584399 10 H 4.246448 4.730578 4.564547 4.875082 2.776822 11 H 4.112313 4.176056 4.612356 4.878018 2.830133 12 C 5.094324 5.308601 5.146279 6.008700 3.923284 13 H 5.204254 5.221601 5.209093 6.209031 4.251720 14 H 6.011021 6.209057 6.153030 6.872829 4.735932 15 H 5.301180 5.667521 5.155265 6.196769 4.206993 16 O 2.454935 2.736819 3.348037 2.781973 1.374454 17 O 2.722576 2.987365 3.750791 2.486075 2.301002 18 H 3.489660 3.894845 4.438962 3.190754 2.826654 19 O 2.984119 3.636992 2.624153 3.804405 2.288441 20 O 3.230343 4.142710 3.033666 3.708729 2.370127 6 7 8 9 10 6 H 0.000000 7 C 1.993676 0.000000 8 H 2.927546 1.094136 0.000000 9 C 2.843109 1.520268 2.160995 0.000000 10 H 2.629472 2.140172 3.053388 1.089956 0.000000 11 H 3.433818 2.131329 2.501056 1.090714 1.753919 12 C 4.052416 2.517357 2.746098 1.522746 2.158849 13 H 4.617919 2.780347 2.559061 2.170787 3.071325 14 H 4.831570 3.464855 3.748781 2.162305 2.496281 15 H 4.042893 2.776905 3.093733 2.164763 2.513996 16 O 2.249211 2.393601 2.996799 2.728842 2.780869 17 O 2.970374 3.677150 4.209992 4.139214 4.057503 18 H 3.158809 4.112788 4.809504 4.332002 4.013500 19 O 1.945289 1.422777 2.007872 2.460983 2.728063 20 O 1.281223 2.228430 3.148833 2.912844 2.632624 11 12 13 14 15 11 H 0.000000 12 C 2.158880 0.000000 13 H 2.515883 1.091633 0.000000 14 H 2.498455 1.089231 1.762490 0.000000 15 H 3.066503 1.088968 1.763695 1.764393 0.000000 16 O 2.500560 4.230949 4.614040 4.801269 4.765923 17 O 3.869449 5.648786 6.025209 6.194321 6.141552 18 H 4.093015 5.852021 6.372938 6.279666 6.316074 19 O 3.372943 2.985125 3.350897 3.980843 2.684368 20 O 3.809450 3.710145 4.363817 4.506632 3.369314 16 17 18 19 20 16 O 0.000000 17 O 1.422995 0.000000 18 H 1.858010 0.963127 0.000000 19 O 3.453936 4.544804 4.893050 0.000000 20 O 3.366957 4.232424 4.344196 1.397933 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705250 1.079014 0.978175 2 1 0 -1.872783 0.614234 1.953486 3 1 0 -1.193445 2.028160 1.121278 4 1 0 -2.669452 1.259216 0.512211 5 6 0 -0.839392 0.189652 0.133143 6 1 0 -0.504773 0.853614 -0.946528 7 6 0 0.658414 0.142140 0.507962 8 1 0 0.799962 0.199934 1.591363 9 6 0 1.426007 -1.038216 -0.065428 10 1 0 1.282350 -1.064902 -1.145546 11 1 0 0.995265 -1.955519 0.337902 12 6 0 2.909376 -0.959396 0.269475 13 1 0 3.070527 -0.955340 1.349140 14 1 0 3.442698 -1.814306 -0.144191 15 1 0 3.351783 -0.052264 -0.139473 16 8 0 -1.301996 -1.079850 -0.118821 17 8 0 -2.701479 -1.062614 -0.375848 18 1 0 -2.716607 -1.375798 -1.286507 19 8 0 1.098964 1.399790 0.009436 20 8 0 0.569454 1.465649 -1.282655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3373009 1.1039935 0.9057742 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.0632717372 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.0517995371 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000039 -0.000059 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.809737898 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 -0.000001940 -0.000004363 -0.000000002 2 1 -0.000000322 -0.000000514 0.000000397 3 1 -0.000000846 -0.000001424 0.000001182 4 1 -0.000000633 -0.000002471 -0.000003375 5 6 0.000008616 0.000024255 0.000003158 6 1 -0.000002963 -0.000005030 0.000000356 7 6 -0.000003287 -0.000002788 0.000001836 8 1 -0.000001519 -0.000001418 0.000000268 9 6 0.000001234 0.000002300 -0.000000280 10 1 -0.000000617 -0.000000412 -0.000000861 11 1 0.000001236 0.000000139 0.000000839 12 6 0.000000119 0.000000121 -0.000001166 13 1 -0.000000402 0.000000266 -0.000000031 14 1 0.000000469 0.000000270 0.000000405 15 1 0.000000140 0.000000365 0.000000110 16 8 -0.000037818 -0.000012737 -0.000017883 17 8 0.000023597 0.000003419 0.000006043 18 1 0.000010605 0.000000633 0.000008204 19 8 0.000006529 -0.000001132 0.000005299 20 8 -0.000002197 0.000000522 -0.000004498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037818 RMS 0.000007731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035893 RMS 0.000004580 Search for a saddle point. Step number 6 out of a maximum of 113 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 --- -0.08727 0.00185 0.00208 0.00286 0.00301 Eigenvalues --- 0.00458 0.00710 0.01342 0.02646 0.03022 Eigenvalues --- 0.03361 0.03695 0.03857 0.04293 0.04421 Eigenvalues --- 0.04494 0.04561 0.05341 0.06330 0.06395 Eigenvalues --- 0.07119 0.10051 0.10418 0.11628 0.11992 Eigenvalues --- 0.12107 0.12486 0.13858 0.14295 0.15041 Eigenvalues --- 0.15872 0.17145 0.18011 0.20213 0.21119 Eigenvalues --- 0.23549 0.24570 0.26392 0.26700 0.28037 Eigenvalues --- 0.28979 0.30528 0.32088 0.32397 0.32453 Eigenvalues --- 0.32596 0.32747 0.33041 0.33421 0.33739 Eigenvalues --- 0.33835 0.34278 0.45039 0.48885 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73884 0.59325 0.13895 -0.11150 0.08126 D5 D2 D8 D24 A35 1 -0.07572 -0.07297 -0.06918 0.06589 0.06490 RFO step: Lambda0=5.882874743D-11 Lambda=-1.93423421D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026868 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R2 2.05564 0.00000 0.00000 0.00000 0.00000 2.05563 R3 2.05214 0.00000 0.00000 0.00001 0.00001 2.05215 R4 2.83758 0.00000 0.00000 -0.00002 -0.00002 2.83756 R5 2.47728 0.00000 0.00000 -0.00001 -0.00001 2.47726 R6 2.91910 0.00000 0.00000 -0.00002 -0.00002 2.91908 R7 2.59734 0.00001 0.00000 0.00005 0.00005 2.59739 R8 2.42116 0.00000 0.00000 -0.00001 -0.00001 2.42115 R9 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R10 2.87289 0.00000 0.00000 0.00001 0.00001 2.87290 R11 2.68866 0.00000 0.00000 0.00000 0.00000 2.68866 R12 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R13 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R14 2.87757 0.00000 0.00000 0.00000 0.00000 2.87757 R15 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R16 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R17 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R18 2.68907 -0.00004 0.00000 -0.00012 -0.00012 2.68895 R19 1.82005 -0.00001 0.00000 -0.00002 -0.00002 1.82002 R20 2.64171 0.00000 0.00000 0.00004 0.00004 2.64175 A1 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A2 1.89364 0.00000 0.00000 0.00001 0.00001 1.89365 A3 1.91622 0.00000 0.00000 0.00002 0.00002 1.91624 A4 1.90647 0.00000 0.00000 0.00000 0.00000 1.90648 A5 1.89602 0.00000 0.00000 0.00001 0.00001 1.89603 A6 1.94851 -0.00001 0.00000 -0.00004 -0.00004 1.94847 A7 1.88672 0.00000 0.00000 0.00006 0.00006 1.88678 A8 2.02727 0.00001 0.00000 0.00008 0.00008 2.02735 A9 2.04445 -0.00001 0.00000 -0.00006 -0.00006 2.04439 A10 1.53871 0.00000 0.00000 0.00001 0.00001 1.53872 A11 1.98531 0.00000 0.00000 -0.00005 -0.00005 1.98525 A12 1.92029 0.00000 0.00000 -0.00002 -0.00002 1.92027 A13 2.30775 0.00000 0.00000 0.00000 0.00000 2.30775 A14 1.94344 0.00000 0.00000 0.00001 0.00001 1.94345 A15 2.00637 0.00000 0.00000 -0.00001 -0.00001 2.00636 A16 1.75995 0.00000 0.00000 0.00001 0.00001 1.75996 A17 1.92747 0.00000 0.00000 0.00000 0.00000 1.92746 A18 1.83403 0.00000 0.00000 0.00001 0.00001 1.83404 A19 1.97992 0.00000 0.00000 -0.00001 -0.00001 1.97991 A20 1.90310 0.00000 0.00000 0.00002 0.00002 1.90313 A21 1.89031 0.00000 0.00000 -0.00002 -0.00002 1.89029 A22 1.94842 0.00000 0.00000 0.00001 0.00001 1.94842 A23 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A24 1.92582 0.00000 0.00000 -0.00001 -0.00001 1.92581 A25 1.92507 0.00000 0.00000 -0.00001 -0.00001 1.92506 A26 1.94070 0.00000 0.00000 0.00000 0.00000 1.94069 A27 1.93138 0.00000 0.00000 0.00000 0.00000 1.93137 A28 1.93508 0.00000 0.00000 0.00000 0.00000 1.93508 A29 1.88205 0.00000 0.00000 0.00000 0.00000 1.88205 A30 1.88426 0.00000 0.00000 0.00000 0.00000 1.88425 A31 1.88838 0.00000 0.00000 0.00001 0.00001 1.88839 A32 1.93150 -0.00001 0.00000 0.00000 0.00000 1.93150 A33 1.75411 -0.00002 0.00000 -0.00010 -0.00010 1.75401 A34 1.82164 0.00000 0.00000 -0.00001 -0.00001 1.82163 A35 1.62341 0.00000 0.00000 0.00000 0.00000 1.62341 D1 -2.98877 0.00000 0.00000 -0.00019 -0.00019 -2.98895 D2 -1.29475 0.00000 0.00000 -0.00011 -0.00011 -1.29486 D3 1.02433 0.00000 0.00000 -0.00012 -0.00012 1.02421 D4 -0.90977 0.00000 0.00000 -0.00017 -0.00017 -0.90994 D5 0.78425 0.00000 0.00000 -0.00009 -0.00009 0.78416 D6 3.10332 0.00000 0.00000 -0.00010 -0.00010 3.10323 D7 1.19363 0.00000 0.00000 -0.00018 -0.00018 1.19345 D8 2.88765 0.00000 0.00000 -0.00010 -0.00010 2.88755 D9 -1.07646 0.00000 0.00000 -0.00011 -0.00011 -1.07657 D10 1.77013 0.00001 0.00000 0.00009 0.00009 1.77022 D11 -0.27133 0.00000 0.00000 -0.00001 -0.00001 -0.27134 D12 -2.21058 0.00000 0.00000 0.00001 0.00001 -2.21056 D13 0.63226 0.00000 0.00000 -0.00006 -0.00006 0.63219 D14 2.84084 0.00000 0.00000 -0.00007 -0.00007 2.84077 D15 -1.30604 0.00000 0.00000 -0.00008 -0.00008 -1.30613 D16 2.53994 0.00000 0.00000 0.00003 0.00003 2.53996 D17 -1.53467 0.00000 0.00000 0.00002 0.00002 -1.53465 D18 0.60164 0.00000 0.00000 0.00000 0.00000 0.60164 D19 -1.74211 0.00000 0.00000 -0.00003 -0.00003 -1.74215 D20 0.46647 0.00000 0.00000 -0.00004 -0.00004 0.46643 D21 2.60277 0.00000 0.00000 -0.00005 -0.00005 2.60272 D22 0.70598 0.00000 0.00000 -0.00036 -0.00036 0.70562 D23 -1.51706 0.00000 0.00000 -0.00034 -0.00034 -1.51740 D24 3.07196 0.00000 0.00000 -0.00032 -0.00032 3.07164 D25 -0.20665 0.00000 0.00000 0.00002 0.00002 -0.20663 D26 0.94046 0.00000 0.00000 -0.00035 -0.00035 0.94011 D27 -1.08766 0.00000 0.00000 -0.00036 -0.00036 -1.08802 D28 3.07279 0.00000 0.00000 -0.00034 -0.00034 3.07245 D29 -3.12598 0.00000 0.00000 -0.00035 -0.00035 -3.12633 D30 1.12908 0.00000 0.00000 -0.00036 -0.00036 1.12872 D31 -0.99365 0.00000 0.00000 -0.00034 -0.00034 -0.99399 D32 -1.07243 0.00000 0.00000 -0.00034 -0.00034 -1.07278 D33 -3.10056 0.00000 0.00000 -0.00035 -0.00035 -3.10091 D34 1.05990 0.00000 0.00000 -0.00033 -0.00033 1.05956 D35 -0.83345 0.00000 0.00000 0.00002 0.00002 -0.83343 D36 -2.85485 0.00000 0.00000 0.00000 0.00000 -2.85484 D37 1.32121 0.00000 0.00000 0.00000 0.00000 1.32121 D38 1.04542 0.00000 0.00000 -0.00015 -0.00015 1.04527 D39 3.13663 0.00000 0.00000 -0.00015 -0.00015 3.13648 D40 -1.05105 0.00000 0.00000 -0.00014 -0.00014 -1.05120 D41 -3.11855 0.00000 0.00000 -0.00012 -0.00012 -3.11867 D42 -1.02733 0.00000 0.00000 -0.00012 -0.00012 -1.02745 D43 1.06816 0.00000 0.00000 -0.00011 -0.00011 1.06805 D44 -1.05709 0.00000 0.00000 -0.00012 -0.00012 -1.05721 D45 1.03413 0.00000 0.00000 -0.00012 -0.00012 1.03401 D46 3.12963 0.00000 0.00000 -0.00012 -0.00012 3.12951 D47 2.03834 0.00000 0.00000 0.00127 0.00127 2.03961 D48 0.62083 0.00000 0.00000 -0.00002 -0.00002 0.62081 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-9.641756D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5016 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3109 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5447 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3745 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2812 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5203 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4228 -DE/DX = 0.0 ! ! R12 R(9,10) 1.09 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0916 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(12,15) 1.089 -DE/DX = 0.0 ! ! R18 R(16,17) 1.423 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9631 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0062 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4975 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2328 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.634 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6414 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.101 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.1538 -DE/DX = 0.0 ! ! A9 A(1,5,16) 117.1385 -DE/DX = 0.0 ! ! A10 A(6,5,7) 88.1615 -DE/DX = 0.0 ! ! A11 A(6,5,16) 113.7497 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.0246 -DE/DX = 0.0 ! ! A13 A(5,6,20) 132.2241 -DE/DX = 0.0 ! ! A14 A(5,7,8) 111.351 -DE/DX = 0.0 ! ! A15 A(5,7,9) 114.9568 -DE/DX = 0.0 ! ! A16 A(5,7,19) 100.8377 -DE/DX = 0.0 ! ! A17 A(8,7,9) 110.4356 -DE/DX = 0.0 ! ! A18 A(8,7,19) 105.0821 -DE/DX = 0.0 ! ! A19 A(9,7,19) 113.4413 -DE/DX = 0.0 ! ! A20 A(7,9,10) 109.0397 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.3069 -DE/DX = 0.0 ! ! A22 A(7,9,12) 111.6361 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.0859 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.3411 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.2983 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.1937 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.6598 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8721 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8333 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9599 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1965 -DE/DX = 0.0 ! ! A32 A(5,16,17) 110.667 -DE/DX = 0.0 ! ! A33 A(16,17,18) 100.5033 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.3721 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.0148 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -171.2437 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -74.1836 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 58.6898 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -52.1261 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 44.934 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 177.8074 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 68.39 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 165.4501 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -61.6765 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 101.4212 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -15.5459 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -126.6567 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 36.2256 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 162.768 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -74.8309 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 145.5276 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -87.9299 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 34.4712 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -99.8157 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) 26.7267 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 149.1278 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 40.4497 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) -86.9209 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) 176.0105 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -11.8404 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 53.8846 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) -62.3186 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) 176.0581 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -179.1055 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 64.6913 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -56.932 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) -61.4459 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -177.6491 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 60.7275 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -47.753 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -163.5706 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 75.6998 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 59.8979 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 179.7158 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.221 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.6798 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.8619 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.2012 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.5665 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.2514 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.3146 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 116.7883 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) 35.5711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707581 1.046267 1.002815 2 1 0 -1.861814 0.587008 1.982924 3 1 0 -1.202904 2.000885 1.134368 4 1 0 -2.677679 1.214631 0.544726 5 6 0 -0.841834 0.158557 0.155935 6 1 0 -0.523278 0.817712 -0.931512 7 6 0 0.659789 0.126927 0.516904 8 1 0 0.810987 0.193704 1.598483 9 6 0 1.432415 -1.050684 -0.055369 10 1 0 1.278864 -1.086352 -1.133865 11 1 0 1.013643 -1.968843 0.358482 12 6 0 2.918105 -0.956403 0.264931 13 1 0 3.089346 -0.943215 1.342968 14 1 0 3.455090 -1.809514 -0.147712 15 1 0 3.348580 -0.048352 -0.154576 16 8 0 -1.295491 -1.116741 -0.082674 17 8 0 -2.697425 -1.113676 -0.326574 18 1 0 -2.718322 -1.433480 -1.234815 19 8 0 1.084452 1.384817 0.005368 20 8 0 0.542268 1.436774 -1.282093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093307 0.000000 3 H 1.087796 1.775741 0.000000 4 H 1.085947 1.768603 1.772239 0.000000 5 C 1.501584 2.135841 2.117044 2.153319 0.000000 6 H 2.279568 3.215406 2.475813 2.641641 1.310918 7 C 2.585680 2.952858 2.713413 3.510352 1.544723 8 H 2.724861 2.728800 2.745371 3.784638 2.194082 9 C 3.921292 4.205784 4.203862 4.731241 2.584399 10 H 4.246448 4.730578 4.564547 4.875082 2.776822 11 H 4.112313 4.176056 4.612356 4.878018 2.830133 12 C 5.094324 5.308601 5.146279 6.008700 3.923284 13 H 5.204254 5.221601 5.209093 6.209031 4.251720 14 H 6.011021 6.209057 6.153030 6.872829 4.735932 15 H 5.301180 5.667521 5.155265 6.196769 4.206993 16 O 2.454935 2.736819 3.348037 2.781973 1.374454 17 O 2.722576 2.987365 3.750791 2.486075 2.301002 18 H 3.489660 3.894845 4.438962 3.190754 2.826654 19 O 2.984119 3.636992 2.624153 3.804405 2.288441 20 O 3.230343 4.142710 3.033666 3.708729 2.370127 6 7 8 9 10 6 H 0.000000 7 C 1.993676 0.000000 8 H 2.927546 1.094136 0.000000 9 C 2.843109 1.520268 2.160995 0.000000 10 H 2.629472 2.140172 3.053388 1.089956 0.000000 11 H 3.433818 2.131329 2.501056 1.090714 1.753919 12 C 4.052416 2.517357 2.746098 1.522746 2.158849 13 H 4.617919 2.780347 2.559061 2.170787 3.071325 14 H 4.831570 3.464855 3.748781 2.162305 2.496281 15 H 4.042893 2.776905 3.093733 2.164763 2.513996 16 O 2.249211 2.393601 2.996799 2.728842 2.780869 17 O 2.970374 3.677150 4.209992 4.139214 4.057503 18 H 3.158809 4.112788 4.809504 4.332002 4.013500 19 O 1.945289 1.422777 2.007872 2.460983 2.728063 20 O 1.281223 2.228430 3.148833 2.912844 2.632624 11 12 13 14 15 11 H 0.000000 12 C 2.158880 0.000000 13 H 2.515883 1.091633 0.000000 14 H 2.498455 1.089231 1.762490 0.000000 15 H 3.066503 1.088968 1.763695 1.764393 0.000000 16 O 2.500560 4.230949 4.614040 4.801269 4.765923 17 O 3.869449 5.648786 6.025209 6.194321 6.141552 18 H 4.093015 5.852021 6.372938 6.279666 6.316074 19 O 3.372943 2.985125 3.350897 3.980843 2.684368 20 O 3.809450 3.710145 4.363817 4.506632 3.369314 16 17 18 19 20 16 O 0.000000 17 O 1.422995 0.000000 18 H 1.858010 0.963127 0.000000 19 O 3.453936 4.544804 4.893050 0.000000 20 O 3.366957 4.232424 4.344196 1.397933 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705250 1.079014 0.978175 2 1 0 -1.872783 0.614234 1.953486 3 1 0 -1.193445 2.028160 1.121278 4 1 0 -2.669452 1.259216 0.512211 5 6 0 -0.839392 0.189652 0.133143 6 1 0 -0.504773 0.853614 -0.946528 7 6 0 0.658414 0.142140 0.507962 8 1 0 0.799962 0.199934 1.591363 9 6 0 1.426007 -1.038216 -0.065428 10 1 0 1.282350 -1.064902 -1.145546 11 1 0 0.995265 -1.955519 0.337902 12 6 0 2.909376 -0.959396 0.269475 13 1 0 3.070527 -0.955340 1.349140 14 1 0 3.442698 -1.814306 -0.144191 15 1 0 3.351783 -0.052264 -0.139473 16 8 0 -1.301996 -1.079850 -0.118821 17 8 0 -2.701479 -1.062614 -0.375848 18 1 0 -2.716607 -1.375798 -1.286507 19 8 0 1.098964 1.399790 0.009436 20 8 0 0.569454 1.465649 -1.282655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3373009 1.1039935 0.9057742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35897 -19.33978 -19.31622 -19.30383 -10.37688 Alpha occ. eigenvalues -- -10.35887 -10.29350 -10.28748 -10.27408 -1.27919 Alpha occ. eigenvalues -- -1.24375 -1.06358 -0.98183 -0.88852 -0.87136 Alpha occ. eigenvalues -- -0.79464 -0.72117 -0.68750 -0.64995 -0.63792 Alpha occ. eigenvalues -- -0.60605 -0.57917 -0.55964 -0.54432 -0.51821 Alpha occ. eigenvalues -- -0.51271 -0.49660 -0.49044 -0.48153 -0.45160 Alpha occ. eigenvalues -- -0.44331 -0.43873 -0.42630 -0.41901 -0.40324 Alpha occ. eigenvalues -- -0.33515 -0.31133 Alpha virt. eigenvalues -- 0.02507 0.03350 0.03561 0.04615 0.05051 Alpha virt. eigenvalues -- 0.05446 0.05909 0.06304 0.06854 0.07743 Alpha virt. eigenvalues -- 0.07873 0.08181 0.10003 0.10688 0.11102 Alpha virt. eigenvalues -- 0.11538 0.11769 0.12297 0.12913 0.13237 Alpha virt. eigenvalues -- 0.13658 0.13841 0.14368 0.14755 0.15104 Alpha virt. eigenvalues -- 0.15767 0.16380 0.16702 0.16995 0.17292 Alpha virt. eigenvalues -- 0.18304 0.19422 0.19772 0.19977 0.20735 Alpha virt. eigenvalues -- 0.20898 0.21475 0.22062 0.22670 0.23195 Alpha virt. eigenvalues -- 0.24077 0.24310 0.24318 0.24913 0.26030 Alpha virt. eigenvalues -- 0.26307 0.26423 0.27314 0.27646 0.28133 Alpha virt. eigenvalues -- 0.28425 0.28488 0.29584 0.30087 0.30480 Alpha virt. eigenvalues -- 0.31381 0.31973 0.32501 0.33241 0.33613 Alpha virt. eigenvalues -- 0.34407 0.34666 0.34971 0.35317 0.35388 Alpha virt. eigenvalues -- 0.36361 0.36810 0.37266 0.37774 0.38549 Alpha virt. eigenvalues -- 0.38999 0.39047 0.39681 0.39991 0.40561 Alpha virt. eigenvalues -- 0.40691 0.41051 0.41673 0.41878 0.42250 Alpha virt. eigenvalues -- 0.42369 0.42630 0.43428 0.44199 0.44602 Alpha virt. eigenvalues -- 0.44828 0.45379 0.45933 0.46566 0.46855 Alpha virt. eigenvalues -- 0.47055 0.48159 0.48564 0.49710 0.50363 Alpha virt. eigenvalues -- 0.51005 0.51188 0.51902 0.52469 0.53176 Alpha virt. eigenvalues -- 0.53456 0.53771 0.54247 0.54604 0.55362 Alpha virt. eigenvalues -- 0.55689 0.56584 0.57210 0.57708 0.58044 Alpha virt. eigenvalues -- 0.58265 0.59022 0.59596 0.60865 0.61421 Alpha virt. eigenvalues -- 0.62152 0.62791 0.63866 0.64730 0.65794 Alpha virt. eigenvalues -- 0.66591 0.66853 0.67610 0.68456 0.69509 Alpha virt. eigenvalues -- 0.70858 0.71541 0.72177 0.73064 0.73938 Alpha virt. eigenvalues -- 0.74835 0.74928 0.75482 0.76133 0.76452 Alpha virt. eigenvalues -- 0.77495 0.78024 0.79102 0.79381 0.80040 Alpha virt. eigenvalues -- 0.80555 0.81595 0.81886 0.82349 0.82369 Alpha virt. eigenvalues -- 0.83702 0.84410 0.84946 0.86069 0.86425 Alpha virt. eigenvalues -- 0.87460 0.88265 0.88702 0.89122 0.89274 Alpha virt. eigenvalues -- 0.89871 0.90266 0.90848 0.91428 0.91623 Alpha virt. eigenvalues -- 0.92897 0.93795 0.94352 0.94511 0.94894 Alpha virt. eigenvalues -- 0.96150 0.96617 0.97135 0.97569 0.98082 Alpha virt. eigenvalues -- 0.98335 0.98871 0.99712 1.00546 1.01121 Alpha virt. eigenvalues -- 1.01733 1.02823 1.03447 1.03988 1.04438 Alpha virt. eigenvalues -- 1.05630 1.06079 1.06701 1.07419 1.07984 Alpha virt. eigenvalues -- 1.08291 1.09517 1.10363 1.10773 1.11929 Alpha virt. eigenvalues -- 1.12256 1.12766 1.13178 1.14408 1.15581 Alpha virt. eigenvalues -- 1.16379 1.16749 1.17092 1.17723 1.18047 Alpha virt. eigenvalues -- 1.19088 1.19372 1.20043 1.21284 1.21945 Alpha virt. eigenvalues -- 1.22381 1.23499 1.24369 1.25002 1.26367 Alpha virt. eigenvalues -- 1.26749 1.28275 1.28572 1.28868 1.28992 Alpha virt. eigenvalues -- 1.31176 1.31790 1.32758 1.33415 1.33571 Alpha virt. eigenvalues -- 1.35329 1.35585 1.36082 1.37325 1.37917 Alpha virt. eigenvalues -- 1.39340 1.40132 1.41135 1.41648 1.42667 Alpha virt. eigenvalues -- 1.43821 1.43833 1.44432 1.45646 1.46638 Alpha virt. eigenvalues -- 1.47849 1.48139 1.49714 1.49855 1.50919 Alpha virt. eigenvalues -- 1.51595 1.52359 1.52876 1.54488 1.54748 Alpha virt. eigenvalues -- 1.55000 1.55967 1.56365 1.56987 1.57811 Alpha virt. eigenvalues -- 1.58028 1.58563 1.59683 1.60087 1.61489 Alpha virt. eigenvalues -- 1.61779 1.62864 1.63645 1.63974 1.65134 Alpha virt. eigenvalues -- 1.65376 1.66258 1.66982 1.67325 1.67809 Alpha virt. eigenvalues -- 1.69161 1.69792 1.70093 1.72265 1.73039 Alpha virt. eigenvalues -- 1.73417 1.74062 1.75102 1.75814 1.76273 Alpha virt. eigenvalues -- 1.77193 1.78889 1.79054 1.80486 1.80920 Alpha virt. eigenvalues -- 1.81870 1.82924 1.83579 1.83819 1.85168 Alpha virt. eigenvalues -- 1.85595 1.87460 1.88075 1.89128 1.89951 Alpha virt. eigenvalues -- 1.90399 1.91338 1.91793 1.93124 1.94103 Alpha virt. eigenvalues -- 1.95130 1.95966 1.97588 1.98000 1.99470 Alpha virt. eigenvalues -- 2.00797 2.03600 2.04085 2.04757 2.05162 Alpha virt. eigenvalues -- 2.06779 2.07881 2.08170 2.08977 2.10777 Alpha virt. eigenvalues -- 2.12170 2.12476 2.13005 2.14100 2.15785 Alpha virt. eigenvalues -- 2.17028 2.18143 2.19332 2.19820 2.20105 Alpha virt. eigenvalues -- 2.21740 2.24036 2.24840 2.25459 2.26816 Alpha virt. eigenvalues -- 2.27635 2.28326 2.29465 2.30194 2.31329 Alpha virt. eigenvalues -- 2.33488 2.34043 2.34414 2.37091 2.37689 Alpha virt. eigenvalues -- 2.40349 2.41014 2.42378 2.43877 2.45912 Alpha virt. eigenvalues -- 2.47275 2.48918 2.49955 2.52174 2.52373 Alpha virt. eigenvalues -- 2.53407 2.54352 2.58257 2.59978 2.61120 Alpha virt. eigenvalues -- 2.62109 2.63091 2.64657 2.66064 2.68196 Alpha virt. eigenvalues -- 2.69279 2.70318 2.72714 2.74434 2.76150 Alpha virt. eigenvalues -- 2.76267 2.77595 2.79200 2.82026 2.82685 Alpha virt. eigenvalues -- 2.84858 2.88745 2.89095 2.91681 2.93430 Alpha virt. eigenvalues -- 2.94609 2.98062 3.00509 3.00799 3.02363 Alpha virt. eigenvalues -- 3.02804 3.04562 3.06951 3.09829 3.12950 Alpha virt. eigenvalues -- 3.15216 3.16446 3.19403 3.21096 3.21915 Alpha virt. eigenvalues -- 3.22958 3.23584 3.25893 3.26052 3.26651 Alpha virt. eigenvalues -- 3.30176 3.31025 3.33144 3.36078 3.37645 Alpha virt. eigenvalues -- 3.38307 3.40359 3.40961 3.42398 3.44412 Alpha virt. eigenvalues -- 3.44656 3.45701 3.47521 3.47777 3.48219 Alpha virt. eigenvalues -- 3.48491 3.50850 3.51540 3.53170 3.54303 Alpha virt. eigenvalues -- 3.55081 3.57273 3.58402 3.60908 3.62196 Alpha virt. eigenvalues -- 3.63964 3.64456 3.65499 3.66766 3.67800 Alpha virt. eigenvalues -- 3.69570 3.70107 3.72551 3.73065 3.73328 Alpha virt. eigenvalues -- 3.74167 3.74593 3.76308 3.77656 3.79775 Alpha virt. eigenvalues -- 3.80406 3.81644 3.82698 3.83263 3.88022 Alpha virt. eigenvalues -- 3.88237 3.89604 3.90380 3.92743 3.93759 Alpha virt. eigenvalues -- 3.95608 3.96127 3.97614 4.00254 4.01478 Alpha virt. eigenvalues -- 4.01743 4.02956 4.04415 4.04841 4.06325 Alpha virt. eigenvalues -- 4.06947 4.09369 4.10812 4.11086 4.11828 Alpha virt. eigenvalues -- 4.12675 4.14693 4.16492 4.17738 4.19947 Alpha virt. eigenvalues -- 4.21289 4.22321 4.24053 4.26175 4.27810 Alpha virt. eigenvalues -- 4.29239 4.30535 4.30994 4.34033 4.35712 Alpha virt. eigenvalues -- 4.37409 4.38056 4.39131 4.40229 4.41902 Alpha virt. eigenvalues -- 4.43758 4.44565 4.45642 4.47959 4.48790 Alpha virt. eigenvalues -- 4.50073 4.50834 4.52758 4.55779 4.56150 Alpha virt. eigenvalues -- 4.57964 4.59134 4.59954 4.60994 4.62468 Alpha virt. eigenvalues -- 4.63858 4.65741 4.67254 4.68472 4.69111 Alpha virt. eigenvalues -- 4.70295 4.71712 4.74032 4.75691 4.78403 Alpha virt. eigenvalues -- 4.81610 4.81984 4.84734 4.86357 4.90438 Alpha virt. eigenvalues -- 4.90687 4.91743 4.94012 4.95310 4.96710 Alpha virt. eigenvalues -- 4.98429 5.00176 5.01897 5.02816 5.04943 Alpha virt. eigenvalues -- 5.07203 5.07953 5.09971 5.10676 5.11143 Alpha virt. eigenvalues -- 5.12836 5.14327 5.15996 5.17253 5.18902 Alpha virt. eigenvalues -- 5.19637 5.21916 5.23322 5.23642 5.25682 Alpha virt. eigenvalues -- 5.27787 5.29843 5.33095 5.36309 5.37863 Alpha virt. eigenvalues -- 5.40578 5.41697 5.42684 5.44500 5.48236 Alpha virt. eigenvalues -- 5.50237 5.52740 5.53928 5.57477 5.59213 Alpha virt. eigenvalues -- 5.63047 5.64580 5.66793 5.72186 5.73545 Alpha virt. eigenvalues -- 5.77098 5.79481 5.81482 5.86987 5.90365 Alpha virt. eigenvalues -- 5.90892 5.93074 5.96792 5.98205 5.99940 Alpha virt. eigenvalues -- 6.01724 6.04569 6.06556 6.09208 6.14408 Alpha virt. eigenvalues -- 6.17111 6.20082 6.24310 6.31340 6.32993 Alpha virt. eigenvalues -- 6.37237 6.40880 6.43100 6.45389 6.47785 Alpha virt. eigenvalues -- 6.50658 6.54413 6.55777 6.57027 6.59379 Alpha virt. eigenvalues -- 6.59868 6.63912 6.68047 6.68615 6.69581 Alpha virt. eigenvalues -- 6.71272 6.76036 6.77712 6.79648 6.83800 Alpha virt. eigenvalues -- 6.87155 6.90824 6.92171 6.93637 6.95843 Alpha virt. eigenvalues -- 7.00006 7.01060 7.02682 7.04998 7.06631 Alpha virt. eigenvalues -- 7.09750 7.10596 7.11957 7.16820 7.21514 Alpha virt. eigenvalues -- 7.26069 7.29772 7.34427 7.40070 7.45711 Alpha virt. eigenvalues -- 7.45978 7.55424 7.63017 7.65668 7.72288 Alpha virt. eigenvalues -- 7.85589 7.91331 8.00039 8.22207 8.34079 Alpha virt. eigenvalues -- 8.40989 14.09172 14.96876 15.35568 15.63362 Alpha virt. eigenvalues -- 17.24662 17.50968 18.05735 18.75161 19.19260 Beta occ. eigenvalues -- -19.35579 -19.33968 -19.31500 -19.29196 -10.37066 Beta occ. eigenvalues -- -10.35891 -10.29337 -10.28750 -10.27407 -1.27425 Beta occ. eigenvalues -- -1.23103 -1.05838 -0.96211 -0.88149 -0.86598 Beta occ. eigenvalues -- -0.79079 -0.71512 -0.68126 -0.63614 -0.62983 Beta occ. eigenvalues -- -0.59822 -0.57391 -0.55034 -0.53618 -0.51233 Beta occ. eigenvalues -- -0.50795 -0.49034 -0.47908 -0.47522 -0.44248 Beta occ. eigenvalues -- -0.43667 -0.42992 -0.41791 -0.41405 -0.38485 Beta occ. eigenvalues -- -0.31823 Beta virt. eigenvalues -- -0.05061 0.02618 0.03424 0.03704 0.04681 Beta virt. eigenvalues -- 0.05131 0.05539 0.06022 0.06394 0.06949 Beta virt. eigenvalues -- 0.07814 0.08006 0.08411 0.10118 0.10834 Beta virt. eigenvalues -- 0.11191 0.11679 0.11818 0.12378 0.12989 Beta virt. eigenvalues -- 0.13551 0.13836 0.13963 0.14436 0.14855 Beta virt. eigenvalues -- 0.15183 0.15885 0.16498 0.16751 0.17087 Beta virt. eigenvalues -- 0.17446 0.18434 0.19525 0.19892 0.20399 Beta virt. eigenvalues -- 0.20829 0.21146 0.21728 0.22226 0.22771 Beta virt. eigenvalues -- 0.23358 0.24238 0.24447 0.24576 0.25015 Beta virt. eigenvalues -- 0.26218 0.26446 0.26634 0.27432 0.27738 Beta virt. eigenvalues -- 0.28230 0.28549 0.28991 0.29949 0.30221 Beta virt. eigenvalues -- 0.30761 0.31535 0.32082 0.32636 0.33512 Beta virt. eigenvalues -- 0.33683 0.34515 0.34805 0.35155 0.35456 Beta virt. eigenvalues -- 0.35613 0.36552 0.36971 0.37461 0.37851 Beta virt. eigenvalues -- 0.38769 0.39100 0.39162 0.39847 0.40258 Beta virt. eigenvalues -- 0.40638 0.40879 0.41162 0.41771 0.42120 Beta virt. eigenvalues -- 0.42371 0.42428 0.42749 0.43486 0.44355 Beta virt. eigenvalues -- 0.44744 0.44874 0.45541 0.46018 0.46628 Beta virt. eigenvalues -- 0.46945 0.47177 0.48292 0.48622 0.49838 Beta virt. eigenvalues -- 0.50591 0.51086 0.51233 0.52086 0.52540 Beta virt. eigenvalues -- 0.53296 0.53609 0.53822 0.54337 0.54888 Beta virt. eigenvalues -- 0.55439 0.55859 0.56672 0.57317 0.57797 Beta virt. eigenvalues -- 0.58105 0.58302 0.59125 0.59852 0.60938 Beta virt. eigenvalues -- 0.61589 0.62266 0.62866 0.63978 0.64876 Beta virt. eigenvalues -- 0.65909 0.66672 0.66964 0.67755 0.68592 Beta virt. eigenvalues -- 0.69600 0.71042 0.71638 0.72282 0.73198 Beta virt. eigenvalues -- 0.74042 0.74899 0.75025 0.75583 0.76204 Beta virt. eigenvalues -- 0.76516 0.77624 0.78143 0.79183 0.79479 Beta virt. eigenvalues -- 0.80143 0.80661 0.81700 0.81940 0.82391 Beta virt. eigenvalues -- 0.82462 0.83801 0.84535 0.85031 0.86172 Beta virt. eigenvalues -- 0.86459 0.87528 0.88334 0.88766 0.89232 Beta virt. eigenvalues -- 0.89424 0.89960 0.90391 0.90897 0.91504 Beta virt. eigenvalues -- 0.91645 0.92966 0.93888 0.94498 0.94593 Beta virt. eigenvalues -- 0.94953 0.96333 0.96747 0.97196 0.97660 Beta virt. eigenvalues -- 0.98196 0.98491 0.99062 0.99752 1.00600 Beta virt. eigenvalues -- 1.01279 1.01798 1.02910 1.03520 1.04138 Beta virt. eigenvalues -- 1.04675 1.05789 1.06172 1.06927 1.07531 Beta virt. eigenvalues -- 1.08126 1.08380 1.09586 1.10448 1.10867 Beta virt. eigenvalues -- 1.11997 1.12333 1.12844 1.13242 1.14491 Beta virt. eigenvalues -- 1.15659 1.16429 1.16806 1.17195 1.17772 Beta virt. eigenvalues -- 1.18105 1.19131 1.19557 1.20166 1.21331 Beta virt. eigenvalues -- 1.22001 1.22424 1.23557 1.24448 1.25140 Beta virt. eigenvalues -- 1.26413 1.26815 1.28347 1.28645 1.28945 Beta virt. eigenvalues -- 1.29030 1.31192 1.31881 1.32882 1.33490 Beta virt. eigenvalues -- 1.33672 1.35507 1.35681 1.36146 1.37377 Beta virt. eigenvalues -- 1.37991 1.39458 1.40301 1.41189 1.41791 Beta virt. eigenvalues -- 1.42789 1.43969 1.44011 1.44576 1.45727 Beta virt. eigenvalues -- 1.46741 1.47997 1.48220 1.49832 1.49974 Beta virt. eigenvalues -- 1.51042 1.51696 1.52448 1.52954 1.54604 Beta virt. eigenvalues -- 1.54869 1.55122 1.56022 1.56531 1.57089 Beta virt. eigenvalues -- 1.57883 1.58134 1.58633 1.59795 1.60160 Beta virt. eigenvalues -- 1.61613 1.61890 1.62914 1.63719 1.64123 Beta virt. eigenvalues -- 1.65318 1.65472 1.66426 1.67225 1.67487 Beta virt. eigenvalues -- 1.67891 1.69290 1.69984 1.70216 1.72553 Beta virt. eigenvalues -- 1.73139 1.73601 1.74192 1.75244 1.75994 Beta virt. eigenvalues -- 1.76366 1.77414 1.79125 1.79318 1.80573 Beta virt. eigenvalues -- 1.81158 1.81966 1.83035 1.83672 1.83971 Beta virt. eigenvalues -- 1.85341 1.85878 1.87541 1.88213 1.89297 Beta virt. eigenvalues -- 1.90001 1.90740 1.91501 1.91916 1.93379 Beta virt. eigenvalues -- 1.94335 1.95356 1.96132 1.97673 1.98161 Beta virt. eigenvalues -- 1.99623 2.01040 2.03760 2.04322 2.04887 Beta virt. eigenvalues -- 2.05471 2.07062 2.08072 2.08313 2.09152 Beta virt. eigenvalues -- 2.10890 2.12366 2.12627 2.13090 2.14212 Beta virt. eigenvalues -- 2.15925 2.17134 2.18264 2.19502 2.20113 Beta virt. eigenvalues -- 2.20374 2.21874 2.24273 2.25003 2.25610 Beta virt. eigenvalues -- 2.27017 2.27802 2.28467 2.29621 2.30460 Beta virt. eigenvalues -- 2.31625 2.33747 2.34375 2.34643 2.37386 Beta virt. eigenvalues -- 2.38061 2.40537 2.41356 2.42586 2.44419 Beta virt. eigenvalues -- 2.46206 2.47571 2.49184 2.50314 2.52443 Beta virt. eigenvalues -- 2.52720 2.53657 2.54577 2.58542 2.60151 Beta virt. eigenvalues -- 2.61360 2.62509 2.63424 2.64894 2.66185 Beta virt. eigenvalues -- 2.68408 2.69556 2.70605 2.72894 2.74668 Beta virt. eigenvalues -- 2.76315 2.76576 2.77959 2.79448 2.82378 Beta virt. eigenvalues -- 2.82897 2.85111 2.89078 2.89417 2.91882 Beta virt. eigenvalues -- 2.93784 2.94904 2.98335 3.00919 3.01446 Beta virt. eigenvalues -- 3.02639 3.03311 3.04804 3.07201 3.10144 Beta virt. eigenvalues -- 3.13271 3.15480 3.16717 3.19693 3.21476 Beta virt. eigenvalues -- 3.22315 3.23121 3.23799 3.26163 3.26298 Beta virt. eigenvalues -- 3.26810 3.30610 3.31375 3.33343 3.36384 Beta virt. eigenvalues -- 3.37844 3.38670 3.40529 3.41210 3.42774 Beta virt. eigenvalues -- 3.44611 3.44968 3.45955 3.47683 3.47893 Beta virt. eigenvalues -- 3.48392 3.48835 3.51019 3.51654 3.53614 Beta virt. eigenvalues -- 3.54483 3.55354 3.57702 3.58505 3.61377 Beta virt. eigenvalues -- 3.62421 3.64151 3.64686 3.65724 3.67001 Beta virt. eigenvalues -- 3.67987 3.69772 3.70423 3.72740 3.73345 Beta virt. eigenvalues -- 3.73573 3.74428 3.74997 3.76528 3.78109 Beta virt. eigenvalues -- 3.80108 3.80586 3.81838 3.82961 3.83429 Beta virt. eigenvalues -- 3.88353 3.88478 3.89880 3.90771 3.93013 Beta virt. eigenvalues -- 3.94088 3.96098 3.96358 3.97859 4.00548 Beta virt. eigenvalues -- 4.01626 4.02153 4.03317 4.04579 4.05028 Beta virt. eigenvalues -- 4.06491 4.07125 4.09669 4.10980 4.11385 Beta virt. eigenvalues -- 4.12117 4.12982 4.14887 4.16695 4.18263 Beta virt. eigenvalues -- 4.20146 4.21575 4.22714 4.24485 4.26682 Beta virt. eigenvalues -- 4.28145 4.29482 4.30689 4.31358 4.34473 Beta virt. eigenvalues -- 4.35866 4.37751 4.38235 4.39392 4.40701 Beta virt. eigenvalues -- 4.42154 4.44157 4.44871 4.46181 4.48159 Beta virt. eigenvalues -- 4.48957 4.50259 4.51135 4.52980 4.56119 Beta virt. eigenvalues -- 4.56358 4.58124 4.59259 4.60095 4.61091 Beta virt. eigenvalues -- 4.62698 4.64181 4.65964 4.67449 4.68585 Beta virt. eigenvalues -- 4.69346 4.70535 4.71968 4.74258 4.75901 Beta virt. eigenvalues -- 4.78686 4.81802 4.82133 4.84834 4.86611 Beta virt. eigenvalues -- 4.90654 4.90966 4.91995 4.94110 4.95441 Beta virt. eigenvalues -- 4.96893 4.98682 5.00373 5.02077 5.03081 Beta virt. eigenvalues -- 5.05108 5.07309 5.08123 5.10016 5.10916 Beta virt. eigenvalues -- 5.11378 5.12948 5.14474 5.16163 5.17417 Beta virt. eigenvalues -- 5.19004 5.19755 5.22068 5.23427 5.23822 Beta virt. eigenvalues -- 5.25929 5.28027 5.30036 5.33305 5.36444 Beta virt. eigenvalues -- 5.38148 5.40689 5.41760 5.42840 5.44600 Beta virt. eigenvalues -- 5.48546 5.50366 5.52915 5.54204 5.57686 Beta virt. eigenvalues -- 5.59299 5.63257 5.64723 5.67013 5.72303 Beta virt. eigenvalues -- 5.73920 5.77515 5.80041 5.81754 5.87074 Beta virt. eigenvalues -- 5.90846 5.91477 5.93185 5.96943 5.98277 Beta virt. eigenvalues -- 6.00017 6.01962 6.04830 6.06839 6.09740 Beta virt. eigenvalues -- 6.14577 6.17758 6.20884 6.24705 6.31867 Beta virt. eigenvalues -- 6.33432 6.37565 6.40975 6.43365 6.46176 Beta virt. eigenvalues -- 6.48101 6.50748 6.54697 6.56248 6.57776 Beta virt. eigenvalues -- 6.59856 6.60767 6.64357 6.68294 6.69889 Beta virt. eigenvalues -- 6.70366 6.72552 6.76821 6.78556 6.80128 Beta virt. eigenvalues -- 6.84411 6.87500 6.91266 6.93169 6.93969 Beta virt. eigenvalues -- 6.96538 7.00942 7.01716 7.03923 7.05554 Beta virt. eigenvalues -- 7.09103 7.10661 7.11322 7.12578 7.18715 Beta virt. eigenvalues -- 7.22212 7.26874 7.31158 7.35125 7.40769 Beta virt. eigenvalues -- 7.46301 7.46950 7.57108 7.63682 7.66718 Beta virt. eigenvalues -- 7.73549 7.85957 7.92288 8.01852 8.22321 Beta virt. eigenvalues -- 8.34458 8.41411 14.10664 14.97341 15.35731 Beta virt. eigenvalues -- 15.63482 17.24815 17.51166 18.05862 18.75504 Beta virt. eigenvalues -- 19.19440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.095731 0.389401 0.391785 0.396851 -0.219979 -0.088684 2 H 0.389401 0.405393 -0.029677 0.000461 0.011905 0.003706 3 H 0.391785 -0.029677 0.448374 -0.015456 -0.009127 -0.050442 4 H 0.396851 0.000461 -0.015456 0.381739 -0.027473 -0.005836 5 C -0.219979 0.011905 -0.009127 -0.027473 6.464646 0.142017 6 H -0.088684 0.003706 -0.050442 -0.005836 0.142017 0.546306 7 C 0.100780 -0.031245 0.005034 0.012405 -0.524628 -0.066895 8 H -0.070151 0.001443 -0.051067 0.002000 -0.023303 0.049309 9 C -0.015786 0.005817 0.006910 -0.004345 0.141575 -0.037830 10 H -0.002681 0.000771 0.000168 -0.001200 -0.048519 -0.016198 11 H 0.000088 0.000061 -0.000094 0.000187 0.037207 0.000670 12 C -0.002360 0.000788 -0.000876 0.000381 -0.024242 0.002887 13 H 0.002097 0.000335 -0.000015 -0.000025 -0.001967 -0.000689 14 H -0.000316 0.000059 0.000069 -0.000019 0.000223 -0.000252 15 H -0.000226 -0.000075 -0.000033 0.000007 0.005100 0.001798 16 O 0.030167 -0.002367 0.004304 -0.008107 -0.265967 0.001184 17 O -0.009774 -0.014953 0.014511 -0.013057 -0.117622 -0.011059 18 H -0.004217 0.001755 -0.001830 -0.000243 0.006368 0.018213 19 O -0.033356 -0.004722 -0.009825 0.006416 0.066374 0.003962 20 O 0.018257 0.002361 0.025584 -0.004298 -0.198930 0.128406 7 8 9 10 11 12 1 C 0.100780 -0.070151 -0.015786 -0.002681 0.000088 -0.002360 2 H -0.031245 0.001443 0.005817 0.000771 0.000061 0.000788 3 H 0.005034 -0.051067 0.006910 0.000168 -0.000094 -0.000876 4 H 0.012405 0.002000 -0.004345 -0.001200 0.000187 0.000381 5 C -0.524628 -0.023303 0.141575 -0.048519 0.037207 -0.024242 6 H -0.066895 0.049309 -0.037830 -0.016198 0.000670 0.002887 7 C 6.492178 0.048442 -0.282930 -0.049026 0.007000 0.018049 8 H 0.048442 0.738517 -0.128009 0.018452 0.001514 -0.020430 9 C -0.282930 -0.128009 6.017915 0.418337 0.368101 -0.066692 10 H -0.049026 0.018452 0.418337 0.507167 -0.073114 -0.043996 11 H 0.007000 0.001514 0.368101 -0.073114 0.434762 -0.020722 12 C 0.018049 -0.020430 -0.066692 -0.043996 -0.020722 6.064492 13 H -0.003365 -0.022951 0.023718 -0.003315 -0.001789 0.393506 14 H -0.003306 0.002331 -0.040827 0.016486 -0.010267 0.427138 15 H -0.029362 -0.004296 0.015818 -0.009911 0.002886 0.369263 16 O 0.131630 -0.043832 0.015376 0.012810 -0.013206 -0.006741 17 O -0.030995 -0.007311 0.015588 -0.003069 0.000201 -0.000459 18 H -0.000822 0.000431 -0.002792 -0.001070 0.000990 0.000037 19 O -0.295817 0.037514 0.051050 0.009692 -0.010836 -0.005487 20 O -0.094291 -0.001056 -0.012734 0.019273 -0.000231 0.008088 13 14 15 16 17 18 1 C 0.002097 -0.000316 -0.000226 0.030167 -0.009774 -0.004217 2 H 0.000335 0.000059 -0.000075 -0.002367 -0.014953 0.001755 3 H -0.000015 0.000069 -0.000033 0.004304 0.014511 -0.001830 4 H -0.000025 -0.000019 0.000007 -0.008107 -0.013057 -0.000243 5 C -0.001967 0.000223 0.005100 -0.265967 -0.117622 0.006368 6 H -0.000689 -0.000252 0.001798 0.001184 -0.011059 0.018213 7 C -0.003365 -0.003306 -0.029362 0.131630 -0.030995 -0.000822 8 H -0.022951 0.002331 -0.004296 -0.043832 -0.007311 0.000431 9 C 0.023718 -0.040827 0.015818 0.015376 0.015588 -0.002792 10 H -0.003315 0.016486 -0.009911 0.012810 -0.003069 -0.001070 11 H -0.001789 -0.010267 0.002886 -0.013206 0.000201 0.000990 12 C 0.393506 0.427138 0.369263 -0.006741 -0.000459 0.000037 13 H 0.363652 -0.008510 0.011150 0.001115 -0.000074 0.000061 14 H -0.008510 0.361227 -0.006641 -0.002234 -0.000096 -0.000091 15 H 0.011150 -0.006641 0.341835 -0.000299 0.000127 0.000016 16 O 0.001115 -0.002234 -0.000299 8.802012 -0.234727 0.036779 17 O -0.000074 -0.000096 0.000127 -0.234727 8.536905 0.155433 18 H 0.000061 -0.000091 0.000016 0.036779 0.155433 0.641673 19 O -0.003591 0.001865 0.002753 0.008666 0.002762 0.000196 20 O -0.001064 0.001360 0.007015 -0.003182 0.002984 0.001162 19 20 1 C -0.033356 0.018257 2 H -0.004722 0.002361 3 H -0.009825 0.025584 4 H 0.006416 -0.004298 5 C 0.066374 -0.198930 6 H 0.003962 0.128406 7 C -0.295817 -0.094291 8 H 0.037514 -0.001056 9 C 0.051050 -0.012734 10 H 0.009692 0.019273 11 H -0.010836 -0.000231 12 C -0.005487 0.008088 13 H -0.003591 -0.001064 14 H 0.001865 0.001360 15 H 0.002753 0.007015 16 O 0.008666 -0.003182 17 O 0.002762 0.002984 18 H 0.000196 0.001162 19 O 8.933447 -0.229776 20 O -0.229776 8.818151 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002874 0.003891 -0.001079 0.003258 -0.037366 0.008888 2 H 0.003891 0.015655 -0.000945 -0.000622 0.004011 -0.001848 3 H -0.001079 -0.000945 -0.001026 0.001026 -0.004091 0.001195 4 H 0.003258 -0.000622 0.001026 0.003604 -0.005782 0.003555 5 C -0.037366 0.004011 -0.004091 -0.005782 0.889322 -0.020581 6 H 0.008888 -0.001848 0.001195 0.003555 -0.020581 -0.087889 7 C 0.014125 -0.001430 -0.001839 0.000193 -0.085332 0.006681 8 H 0.002946 0.000290 0.001743 -0.000302 -0.000150 -0.003066 9 C -0.001314 0.000319 -0.000024 -0.000022 0.016515 -0.000526 10 H 0.000981 -0.000068 0.000125 0.000037 -0.007260 0.000694 11 H -0.001727 0.000251 -0.000231 -0.000064 0.019888 -0.001688 12 C 0.000114 -0.000061 0.000064 -0.000018 -0.004312 0.000951 13 H 0.000125 -0.000045 0.000017 0.000006 -0.001767 0.000220 14 H -0.000053 0.000012 -0.000007 -0.000003 0.000472 -0.000045 15 H 0.000143 -0.000024 0.000020 0.000012 -0.000503 0.000212 16 O 0.003410 -0.000759 0.000192 -0.000427 -0.103186 0.010601 17 O 0.002803 -0.001673 0.000374 0.001254 -0.027490 0.003209 18 H -0.001371 0.000069 -0.000047 -0.000005 0.008524 -0.001137 19 O -0.002326 0.000755 -0.000964 -0.000371 -0.001116 0.001366 20 O 0.007930 -0.000766 0.003035 0.001094 -0.130760 -0.031617 7 8 9 10 11 12 1 C 0.014125 0.002946 -0.001314 0.000981 -0.001727 0.000114 2 H -0.001430 0.000290 0.000319 -0.000068 0.000251 -0.000061 3 H -0.001839 0.001743 -0.000024 0.000125 -0.000231 0.000064 4 H 0.000193 -0.000302 -0.000022 0.000037 -0.000064 -0.000018 5 C -0.085332 -0.000150 0.016515 -0.007260 0.019888 -0.004312 6 H 0.006681 -0.003066 -0.000526 0.000694 -0.001688 0.000951 7 C -0.013570 0.012622 -0.003871 0.009690 -0.015281 0.002586 8 H 0.012622 -0.005469 0.004328 -0.002668 0.004119 -0.000738 9 C -0.003871 0.004328 -0.000032 0.000096 0.000171 0.000166 10 H 0.009690 -0.002668 0.000096 -0.002640 -0.001506 0.000642 11 H -0.015281 0.004119 0.000171 -0.001506 0.010680 -0.003118 12 C 0.002586 -0.000738 0.000166 0.000642 -0.003118 0.001583 13 H 0.001069 -0.000977 -0.000164 0.000736 -0.001653 -0.000368 14 H 0.000289 0.000184 -0.000930 -0.000532 0.000242 0.001211 15 H -0.001143 -0.000080 0.001257 0.000003 0.000455 -0.000897 16 O 0.017421 0.000888 -0.004905 0.002536 -0.005734 0.001011 17 O 0.004162 -0.000054 -0.000117 0.000690 -0.002143 0.000170 18 H -0.001033 -0.000075 0.000031 -0.000060 0.000186 -0.000042 19 O 0.018164 -0.002568 -0.007993 0.001180 -0.001275 0.000282 20 O 0.017717 0.000726 -0.000626 -0.001721 -0.001104 -0.000069 13 14 15 16 17 18 1 C 0.000125 -0.000053 0.000143 0.003410 0.002803 -0.001371 2 H -0.000045 0.000012 -0.000024 -0.000759 -0.001673 0.000069 3 H 0.000017 -0.000007 0.000020 0.000192 0.000374 -0.000047 4 H 0.000006 -0.000003 0.000012 -0.000427 0.001254 -0.000005 5 C -0.001767 0.000472 -0.000503 -0.103186 -0.027490 0.008524 6 H 0.000220 -0.000045 0.000212 0.010601 0.003209 -0.001137 7 C 0.001069 0.000289 -0.001143 0.017421 0.004162 -0.001033 8 H -0.000977 0.000184 -0.000080 0.000888 -0.000054 -0.000075 9 C -0.000164 -0.000930 0.001257 -0.004905 -0.000117 0.000031 10 H 0.000736 -0.000532 0.000003 0.002536 0.000690 -0.000060 11 H -0.001653 0.000242 0.000455 -0.005734 -0.002143 0.000186 12 C -0.000368 0.001211 -0.000897 0.001011 0.000170 -0.000042 13 H 0.001915 -0.000728 0.000194 0.000316 0.000054 -0.000003 14 H -0.000728 0.001221 -0.000687 -0.000107 -0.000043 0.000003 15 H 0.000194 -0.000687 0.000908 0.000197 0.000045 -0.000011 16 O 0.000316 -0.000107 0.000197 0.170122 -0.009496 0.000675 17 O 0.000054 -0.000043 0.000045 -0.009496 0.021725 -0.004113 18 H -0.000003 0.000003 -0.000011 0.000675 -0.004113 0.002773 19 O 0.001198 -0.000469 0.000001 0.000178 -0.000314 0.000051 20 O -0.000335 0.000121 -0.000082 0.012096 0.003546 -0.000702 19 20 1 C -0.002326 0.007930 2 H 0.000755 -0.000766 3 H -0.000964 0.003035 4 H -0.000371 0.001094 5 C -0.001116 -0.130760 6 H 0.001366 -0.031617 7 C 0.018164 0.017717 8 H -0.002568 0.000726 9 C -0.007993 -0.000626 10 H 0.001180 -0.001721 11 H -0.001275 -0.001104 12 C 0.000282 -0.000069 13 H 0.001198 -0.000335 14 H -0.000469 0.000121 15 H 0.000001 -0.000082 16 O 0.000178 0.012096 17 O -0.000314 0.003546 18 H 0.000051 -0.000702 19 O 0.059271 -0.037609 20 O -0.037609 0.619078 Mulliken charges and spin densities: 1 2 1 C -0.977626 0.006253 2 H 0.258782 0.017015 3 H 0.271702 -0.002462 4 H 0.279613 0.006422 5 C 0.586342 0.509036 6 H 0.379428 -0.110826 7 C 0.597163 -0.018780 8 H 0.472454 0.011697 9 C -0.488260 0.002360 10 H 0.248947 0.000954 11 H 0.276591 0.000468 12 C -1.092623 -0.000843 13 H 0.251719 -0.000192 14 H 0.261800 0.000154 15 H 0.293075 0.000017 16 O -0.463379 0.095029 17 O -0.285316 -0.007410 18 H 0.147952 0.003714 19 O -0.531286 0.027440 20 O -0.487079 0.459954 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.167529 0.027228 5 C 0.586342 0.509036 7 C 1.069618 -0.007083 9 C 0.037278 0.003782 12 C -0.286028 -0.000864 16 O -0.463379 0.095029 17 O -0.137364 -0.003696 19 O -0.531286 0.027440 20 O -0.107651 0.349128 Electronic spatial extent (au): = 1376.5782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6121 Y= -2.0148 Z= 0.5766 Tot= 2.6440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2462 YY= -58.6223 ZZ= -52.0557 XY= -3.2425 XZ= 4.9247 YZ= 5.0260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3952 YY= -3.9809 ZZ= 2.5857 XY= -3.2425 XZ= 4.9247 YZ= 5.0260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3240 YYY= -7.3563 ZZZ= -5.4830 XYY= -9.6245 XXY= -3.9854 XXZ= -14.4239 XZZ= -13.5253 YZZ= -6.8737 YYZ= -2.2015 XYZ= -6.2183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.6075 YYYY= -447.6933 ZZZZ= -201.0285 XXXY= 30.1117 XXXZ= 35.1741 YYYX= 19.7279 YYYZ= 12.4549 ZZZX= 19.6649 ZZZY= 8.6971 XXYY= -246.1297 XXZZ= -191.5722 YYZZ= -107.8806 XXYZ= 22.0380 YYXZ= 12.0109 ZZXY= 18.6931 N-N= 5.100517995371D+02 E-N=-2.187033697459D+03 KE= 4.949730255721D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00752 8.45511 3.01699 2.82032 2 H(1) 0.01278 57.14278 20.38997 19.06078 3 H(1) 0.00006 0.28392 0.10131 0.09471 4 H(1) 0.00343 15.35012 5.47730 5.12025 5 C(13) 0.04760 53.50621 19.09234 17.84775 6 H(1) -0.01367 -61.10644 -21.80430 -20.38291 7 C(13) -0.01555 -17.47813 -6.23663 -5.83008 8 H(1) 0.00260 11.60558 4.14116 3.87121 9 C(13) -0.00127 -1.42801 -0.50955 -0.47633 10 H(1) -0.00013 -0.58655 -0.20930 -0.19565 11 H(1) 0.00002 0.07893 0.02816 0.02633 12 C(13) -0.00034 -0.38742 -0.13824 -0.12923 13 H(1) 0.00004 0.17286 0.06168 0.05766 14 H(1) 0.00000 -0.01066 -0.00380 -0.00355 15 H(1) 0.00001 0.03606 0.01287 0.01203 16 O(17) 0.02118 -12.83770 -4.58081 -4.28219 17 O(17) 0.02225 -13.48569 -4.81203 -4.49834 18 H(1) 0.00118 5.26519 1.87875 1.75628 19 O(17) 0.04749 -28.78718 -10.27198 -9.60237 20 O(17) 0.04257 -25.80499 -9.20786 -8.60762 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004302 -0.014226 0.018528 2 Atom -0.003112 -0.002147 0.005260 3 Atom -0.005901 0.005213 0.000687 4 Atom 0.009607 -0.003493 -0.006114 5 Atom -0.293753 -0.163250 0.457004 6 Atom 0.013026 -0.016574 0.003548 7 Atom 0.020584 -0.004859 -0.015725 8 Atom 0.001205 -0.007001 0.005795 9 Atom 0.003077 0.001737 -0.004814 10 Atom 0.000435 0.004590 -0.005025 11 Atom 0.000663 0.003056 -0.003720 12 Atom 0.002821 -0.000664 -0.002158 13 Atom 0.001392 -0.000718 -0.000674 14 Atom 0.001095 0.000266 -0.001362 15 Atom 0.003739 -0.001386 -0.002353 16 Atom -0.224571 -0.201995 0.426566 17 Atom -0.019941 -0.002689 0.022631 18 Atom 0.002955 -0.001075 -0.001881 19 Atom 0.222518 -0.061152 -0.161366 20 Atom 1.586263 -0.797158 -0.789105 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010468 -0.022852 0.014610 2 Atom -0.001588 -0.006205 0.000201 3 Atom -0.002106 -0.004180 0.008093 4 Atom -0.007114 -0.004458 0.001162 5 Atom -0.013518 0.034464 -0.327251 6 Atom 0.092064 -0.080586 -0.086671 7 Atom 0.027832 0.001392 -0.005991 8 Atom 0.001134 0.005732 -0.003627 9 Atom -0.005533 -0.000532 -0.001456 10 Atom -0.005148 -0.002918 0.001317 11 Atom -0.004406 0.000844 -0.001585 12 Atom -0.002196 0.000403 -0.001167 13 Atom -0.001564 0.001624 -0.001068 14 Atom -0.001785 0.000184 -0.000308 15 Atom -0.002664 0.001140 -0.000827 16 Atom 0.087440 -0.216718 -0.290343 17 Atom -0.023548 0.037318 -0.013425 18 Atom 0.003921 0.004994 0.002568 19 Atom -0.136440 -0.101168 0.026370 20 Atom 0.770813 -0.766604 -0.233174 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0209 -2.798 -0.998 -0.933 0.5178 0.8554 -0.0169 1 C(13) Bbb -0.0179 -2.399 -0.856 -0.800 0.6914 -0.4067 0.5971 Bcc 0.0387 5.197 1.855 1.734 -0.5039 0.3208 0.8020 Baa -0.0068 -3.620 -1.292 -1.208 0.8567 0.2745 0.4368 2 H(1) Bbb -0.0019 -0.989 -0.353 -0.330 -0.2029 0.9577 -0.2040 Bcc 0.0086 4.609 1.645 1.537 -0.4743 0.0861 0.8761 Baa -0.0083 -4.424 -1.579 -1.476 0.7978 -0.2135 0.5638 3 H(1) Bbb -0.0040 -2.158 -0.770 -0.720 0.5584 0.6143 -0.5575 Bcc 0.0123 6.582 2.349 2.195 -0.2274 0.7596 0.6093 Baa -0.0076 -4.078 -1.455 -1.360 0.3922 0.4474 0.8037 4 H(1) Bbb -0.0061 -3.269 -1.166 -1.090 0.2089 0.8076 -0.5515 Bcc 0.0138 7.347 2.622 2.451 0.8958 -0.3842 -0.2233 Baa -0.3041 -40.813 -14.563 -13.614 -0.1337 0.9082 0.3965 5 C(13) Bbb -0.2951 -39.603 -14.131 -13.210 0.9902 0.1391 0.0152 Bcc 0.5993 80.416 28.694 26.824 0.0414 -0.3947 0.9179 Baa -0.1008 -53.783 -19.191 -17.940 -0.4054 0.8322 0.3782 6 H(1) Bbb -0.0724 -38.649 -13.791 -12.892 0.6847 0.0023 0.7288 Bcc 0.1732 92.433 32.982 30.832 0.6057 0.5544 -0.5708 Baa -0.0260 -3.492 -1.246 -1.165 -0.4570 0.7405 0.4928 7 C(13) Bbb -0.0125 -1.681 -0.600 -0.561 0.2961 -0.3957 0.8693 Bcc 0.0385 5.172 1.846 1.725 0.8388 0.5432 -0.0384 Baa -0.0088 -4.672 -1.667 -1.559 -0.2969 0.8926 0.3394 8 H(1) Bbb -0.0013 -0.673 -0.240 -0.224 0.7966 0.4275 -0.4274 Bcc 0.0100 5.345 1.907 1.783 0.5266 -0.1435 0.8379 Baa -0.0057 -0.761 -0.271 -0.254 0.3040 0.3973 0.8658 9 C(13) Bbb -0.0023 -0.314 -0.112 -0.105 0.5952 0.6304 -0.4983 Bcc 0.0080 1.074 0.383 0.358 0.7438 -0.6669 0.0449 Baa -0.0064 -3.407 -1.216 -1.136 0.4602 0.1102 0.8810 10 H(1) Bbb -0.0022 -1.192 -0.425 -0.397 0.6792 0.5953 -0.4293 Bcc 0.0086 4.598 1.641 1.534 -0.5718 0.7959 0.1991 Baa -0.0041 -2.177 -0.777 -0.726 0.0643 0.2540 0.9651 11 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 0.8013 0.5632 -0.2016 Bcc 0.0067 3.589 1.281 1.197 -0.5947 0.7863 -0.1673 Baa -0.0029 -0.391 -0.140 -0.130 0.1641 0.5756 0.8011 12 C(13) Bbb -0.0011 -0.147 -0.052 -0.049 0.4428 0.6827 -0.5813 Bcc 0.0040 0.538 0.192 0.179 0.8815 -0.4501 0.1428 Baa -0.0018 -0.942 -0.336 -0.314 -0.0245 0.6957 0.7179 13 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 0.6238 0.5718 -0.5328 Bcc 0.0032 1.704 0.608 0.568 0.7812 -0.4347 0.4480 Baa -0.0014 -0.771 -0.275 -0.257 0.1849 0.3576 0.9154 14 H(1) Bbb -0.0011 -0.586 -0.209 -0.195 0.6001 0.6966 -0.3933 Bcc 0.0025 1.356 0.484 0.452 0.7783 -0.6220 0.0858 Baa -0.0029 -1.534 -0.547 -0.512 0.1362 0.6559 0.7424 15 H(1) Bbb -0.0023 -1.201 -0.428 -0.401 -0.4096 -0.6450 0.6451 Bcc 0.0051 2.735 0.976 0.912 0.9020 -0.3920 0.1808 Baa -0.3158 22.851 8.154 7.622 -0.0897 0.9362 0.3399 16 O(17) Bbb -0.2901 20.992 7.490 7.002 0.9584 -0.0116 0.2851 Bcc 0.6059 -43.843 -15.644 -14.624 -0.2709 -0.3514 0.8962 Baa -0.0465 3.367 1.201 1.123 0.8542 0.3378 -0.3954 17 O(17) Bbb -0.0078 0.561 0.200 0.187 -0.1042 0.8561 0.5062 Bcc 0.0543 -3.928 -1.402 -1.310 0.5094 -0.3912 0.7665 Baa -0.0050 -2.676 -0.955 -0.893 -0.5134 -0.0475 0.8568 18 H(1) Bbb -0.0034 -1.807 -0.645 -0.603 -0.4025 0.8952 -0.1915 Bcc 0.0084 4.483 1.600 1.496 0.7579 0.4432 0.4787 Baa -0.1870 13.533 4.829 4.514 0.2663 0.0875 0.9599 19 O(17) Bbb -0.1138 8.231 2.937 2.746 0.3246 0.9296 -0.1748 Bcc 0.3008 -21.764 -7.766 -7.260 0.9076 -0.3581 -0.2191 Baa -1.0280 74.388 26.544 24.813 -0.1298 0.8850 0.4472 20 O(17) Bbb -1.0127 73.275 26.146 24.442 0.3632 -0.3772 0.8519 Bcc 2.0407 -147.663 -52.690 -49.255 0.9226 0.2730 -0.2724 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.7075811982,1.0462673463,1.0028145643\H,-1.8618139777, 0.5870083891,1.982923744\H,-1.2029041942,2.0008850878,1.1343676238\H,- 2.6776789412,1.2146314918,0.5447264571\C,-0.8418336292,0.1585565483,0. 1559352646\H,-0.5232781892,0.8177120887,-0.9315119756\C,0.6597893907,0 .1269267828,0.5169039914\H,0.8109867604,0.1937039061,1.5984829985\C,1. 4324149092,-1.0506844224,-0.0553689174\H,1.2788637472,-1.0863522013,-1 .1338648947\H,1.013643291,-1.9688433643,0.3584819487\C,2.918105008,-0. 9564033456,0.2649306976\H,3.0893460492,-0.9432148778,1.342968161\H,3.4 550898046,-1.8095141532,-0.1477120481\H,3.3485797829,-0.0483524456,-0. 1545761858\O,-1.2954911599,-1.1167410224,-0.0826735324\O,-2.6974245757 ,-1.1136758592,-0.3265740231\H,-2.7183218752,-1.4334797713,-1.23481509 23\O,1.0844520874,1.3848171582,0.0053679235\O,0.5422679099,1.436773664 3,-1.2820927048\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8097379\S2 =0.759873\S2-1=0.\S2A=0.750047\RMSD=5.817e-09\RMSF=7.731e-06\Dipole=-0 .6250209,-0.7966059,0.2384166\Quadrupole=1.148032,-2.9478199,1.7997878 ,-2.3133038,3.6519486,3.8255495\PG=C01 [X(C5H11O4)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 4 days 4 hours 38 minutes 38.8 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:58:40 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-14-ts002.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.7075811982,1.0462673463,1.0028145643 H,0,-1.8618139777,0.5870083891,1.982923744 H,0,-1.2029041942,2.0008850878,1.1343676238 H,0,-2.6776789412,1.2146314918,0.5447264571 C,0,-0.8418336292,0.1585565483,0.1559352646 H,0,-0.5232781892,0.8177120887,-0.9315119756 C,0,0.6597893907,0.1269267828,0.5169039914 H,0,0.8109867604,0.1937039061,1.5984829985 C,0,1.4324149092,-1.0506844224,-0.0553689174 H,0,1.2788637472,-1.0863522013,-1.1338648947 H,0,1.013643291,-1.9688433643,0.3584819487 C,0,2.918105008,-0.9564033456,0.2649306976 H,0,3.0893460492,-0.9432148778,1.342968161 H,0,3.4550898046,-1.8095141532,-0.1477120481 H,0,3.3485797829,-0.0483524456,-0.1545761858 O,0,-1.2954911599,-1.1167410224,-0.0826735324 O,0,-2.6974245757,-1.1136758592,-0.3265740231 H,0,-2.7183218752,-1.4334797713,-1.2348150923 O,0,1.0844520874,1.3848171582,0.0053679235 O,0,0.5422679099,1.4367736643,-1.2820927048 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5016 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3109 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5447 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3745 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2812 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5203 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4228 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0907 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5227 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0916 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.423 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9631 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0062 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4975 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7914 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.2328 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.634 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.6414 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.101 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.1538 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 117.1385 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 88.1615 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 113.7497 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.0246 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 132.2241 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 111.351 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 114.9568 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 100.8377 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 110.4356 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 105.0821 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 113.4413 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 109.0397 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.3069 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 111.6361 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.0859 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.3411 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.2983 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.1937 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.6598 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.8721 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8333 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.9599 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1965 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 110.667 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 100.5033 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.3721 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.0148 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -171.2437 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -74.1836 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 58.6898 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -52.1261 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 44.934 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 177.8074 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 68.39 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 165.4501 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -61.6765 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 101.4212 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -15.5459 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -126.6567 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 36.2256 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 162.768 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -74.8309 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 145.5276 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -87.9299 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 34.4712 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -99.8157 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) 26.7267 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 149.1278 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 40.4497 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) -86.9209 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) 176.0105 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -11.8404 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 53.8846 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) -62.3186 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) 176.0581 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -179.1055 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 64.6913 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -56.932 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) -61.4459 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -177.6491 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 60.7275 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -47.753 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -163.5706 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 75.6998 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.8979 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.7158 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.221 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.6798 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.8619 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.2012 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.5665 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.2514 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 179.3146 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 116.7883 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 35.5711 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707581 1.046267 1.002815 2 1 0 -1.861814 0.587008 1.982924 3 1 0 -1.202904 2.000885 1.134368 4 1 0 -2.677679 1.214631 0.544726 5 6 0 -0.841834 0.158557 0.155935 6 1 0 -0.523278 0.817712 -0.931512 7 6 0 0.659789 0.126927 0.516904 8 1 0 0.810987 0.193704 1.598483 9 6 0 1.432415 -1.050684 -0.055369 10 1 0 1.278864 -1.086352 -1.133865 11 1 0 1.013643 -1.968843 0.358482 12 6 0 2.918105 -0.956403 0.264931 13 1 0 3.089346 -0.943215 1.342968 14 1 0 3.455090 -1.809514 -0.147712 15 1 0 3.348580 -0.048352 -0.154576 16 8 0 -1.295491 -1.116741 -0.082674 17 8 0 -2.697425 -1.113676 -0.326574 18 1 0 -2.718322 -1.433480 -1.234815 19 8 0 1.084452 1.384817 0.005368 20 8 0 0.542268 1.436774 -1.282093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093307 0.000000 3 H 1.087796 1.775741 0.000000 4 H 1.085947 1.768603 1.772239 0.000000 5 C 1.501584 2.135841 2.117044 2.153319 0.000000 6 H 2.279568 3.215406 2.475813 2.641641 1.310918 7 C 2.585680 2.952858 2.713413 3.510352 1.544723 8 H 2.724861 2.728800 2.745371 3.784638 2.194082 9 C 3.921292 4.205784 4.203862 4.731241 2.584399 10 H 4.246448 4.730578 4.564547 4.875082 2.776822 11 H 4.112313 4.176056 4.612356 4.878018 2.830133 12 C 5.094324 5.308601 5.146279 6.008700 3.923284 13 H 5.204254 5.221601 5.209093 6.209031 4.251720 14 H 6.011021 6.209057 6.153030 6.872829 4.735932 15 H 5.301180 5.667521 5.155265 6.196769 4.206993 16 O 2.454935 2.736819 3.348037 2.781973 1.374454 17 O 2.722576 2.987365 3.750791 2.486075 2.301002 18 H 3.489660 3.894845 4.438962 3.190754 2.826654 19 O 2.984119 3.636992 2.624153 3.804405 2.288441 20 O 3.230343 4.142710 3.033666 3.708729 2.370127 6 7 8 9 10 6 H 0.000000 7 C 1.993676 0.000000 8 H 2.927546 1.094136 0.000000 9 C 2.843109 1.520268 2.160995 0.000000 10 H 2.629472 2.140172 3.053388 1.089956 0.000000 11 H 3.433818 2.131329 2.501056 1.090714 1.753919 12 C 4.052416 2.517357 2.746098 1.522746 2.158849 13 H 4.617919 2.780347 2.559061 2.170787 3.071325 14 H 4.831570 3.464855 3.748781 2.162305 2.496281 15 H 4.042893 2.776905 3.093733 2.164763 2.513996 16 O 2.249211 2.393601 2.996799 2.728842 2.780869 17 O 2.970374 3.677150 4.209992 4.139214 4.057503 18 H 3.158809 4.112788 4.809504 4.332002 4.013500 19 O 1.945289 1.422777 2.007872 2.460983 2.728063 20 O 1.281223 2.228430 3.148833 2.912844 2.632624 11 12 13 14 15 11 H 0.000000 12 C 2.158880 0.000000 13 H 2.515883 1.091633 0.000000 14 H 2.498455 1.089231 1.762490 0.000000 15 H 3.066503 1.088968 1.763695 1.764393 0.000000 16 O 2.500560 4.230949 4.614040 4.801269 4.765923 17 O 3.869449 5.648786 6.025209 6.194321 6.141552 18 H 4.093015 5.852021 6.372938 6.279666 6.316074 19 O 3.372943 2.985125 3.350897 3.980843 2.684368 20 O 3.809450 3.710145 4.363817 4.506632 3.369314 16 17 18 19 20 16 O 0.000000 17 O 1.422995 0.000000 18 H 1.858010 0.963127 0.000000 19 O 3.453936 4.544804 4.893050 0.000000 20 O 3.366957 4.232424 4.344196 1.397933 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705250 1.079014 0.978175 2 1 0 -1.872783 0.614234 1.953486 3 1 0 -1.193445 2.028160 1.121278 4 1 0 -2.669452 1.259216 0.512211 5 6 0 -0.839392 0.189652 0.133143 6 1 0 -0.504773 0.853614 -0.946528 7 6 0 0.658414 0.142140 0.507962 8 1 0 0.799962 0.199934 1.591363 9 6 0 1.426007 -1.038216 -0.065428 10 1 0 1.282350 -1.064902 -1.145546 11 1 0 0.995265 -1.955519 0.337902 12 6 0 2.909376 -0.959396 0.269475 13 1 0 3.070527 -0.955340 1.349140 14 1 0 3.442698 -1.814306 -0.144191 15 1 0 3.351783 -0.052264 -0.139473 16 8 0 -1.301996 -1.079850 -0.118821 17 8 0 -2.701479 -1.062614 -0.375848 18 1 0 -2.716607 -1.375798 -1.286507 19 8 0 1.098964 1.399790 0.009436 20 8 0 0.569454 1.465649 -1.282655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3373009 1.1039935 0.9057742 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.0632717372 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.0517995371 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts002.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 = 0.7599 S= 0.5049 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) = -497.809737898 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.99941237D+02 **** Warning!!: The largest beta MO coefficient is 0.10119546D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.00D+01 2.75D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D+01 4.30D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.04D-01 1.29D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D-02 1.25D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.83D-04 1.40D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.40D-06 1.43D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.56D-08 1.72D-05. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.68D-10 1.75D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.55D-12 1.38D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.88D-14 1.34D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-15 3.01D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-15 3.07D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-15 3.12D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 9.23D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 63 vectors. Isotropic polarizability for W= 0.000000 90.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35897 -19.33978 -19.31622 -19.30383 -10.37688 Alpha occ. eigenvalues -- -10.35887 -10.29350 -10.28748 -10.27408 -1.27919 Alpha occ. eigenvalues -- -1.24375 -1.06358 -0.98183 -0.88852 -0.87136 Alpha occ. eigenvalues -- -0.79464 -0.72117 -0.68750 -0.64995 -0.63792 Alpha occ. eigenvalues -- -0.60605 -0.57917 -0.55964 -0.54432 -0.51821 Alpha occ. eigenvalues -- -0.51271 -0.49660 -0.49044 -0.48153 -0.45160 Alpha occ. eigenvalues -- -0.44331 -0.43873 -0.42630 -0.41901 -0.40324 Alpha occ. eigenvalues -- -0.33515 -0.31133 Alpha virt. eigenvalues -- 0.02507 0.03350 0.03561 0.04615 0.05051 Alpha virt. eigenvalues -- 0.05446 0.05909 0.06304 0.06854 0.07743 Alpha virt. eigenvalues -- 0.07873 0.08181 0.10003 0.10688 0.11102 Alpha virt. eigenvalues -- 0.11538 0.11769 0.12297 0.12913 0.13237 Alpha virt. eigenvalues -- 0.13658 0.13841 0.14368 0.14755 0.15104 Alpha virt. eigenvalues -- 0.15767 0.16380 0.16702 0.16995 0.17292 Alpha virt. eigenvalues -- 0.18304 0.19422 0.19772 0.19977 0.20735 Alpha virt. eigenvalues -- 0.20898 0.21475 0.22062 0.22670 0.23195 Alpha virt. eigenvalues -- 0.24077 0.24310 0.24318 0.24913 0.26030 Alpha virt. eigenvalues -- 0.26307 0.26423 0.27314 0.27646 0.28133 Alpha virt. eigenvalues -- 0.28425 0.28488 0.29584 0.30087 0.30480 Alpha virt. eigenvalues -- 0.31381 0.31973 0.32501 0.33241 0.33613 Alpha virt. eigenvalues -- 0.34407 0.34666 0.34971 0.35317 0.35388 Alpha virt. eigenvalues -- 0.36361 0.36810 0.37266 0.37774 0.38549 Alpha virt. eigenvalues -- 0.38999 0.39047 0.39681 0.39991 0.40561 Alpha virt. eigenvalues -- 0.40691 0.41051 0.41673 0.41878 0.42250 Alpha virt. eigenvalues -- 0.42369 0.42630 0.43428 0.44199 0.44602 Alpha virt. eigenvalues -- 0.44828 0.45379 0.45933 0.46566 0.46855 Alpha virt. eigenvalues -- 0.47055 0.48159 0.48564 0.49710 0.50363 Alpha virt. eigenvalues -- 0.51005 0.51188 0.51902 0.52469 0.53176 Alpha virt. eigenvalues -- 0.53456 0.53771 0.54247 0.54604 0.55362 Alpha virt. eigenvalues -- 0.55689 0.56584 0.57210 0.57708 0.58044 Alpha virt. eigenvalues -- 0.58265 0.59022 0.59596 0.60865 0.61421 Alpha virt. eigenvalues -- 0.62152 0.62791 0.63866 0.64730 0.65794 Alpha virt. eigenvalues -- 0.66591 0.66853 0.67610 0.68456 0.69509 Alpha virt. eigenvalues -- 0.70858 0.71541 0.72177 0.73064 0.73938 Alpha virt. eigenvalues -- 0.74835 0.74928 0.75482 0.76133 0.76452 Alpha virt. eigenvalues -- 0.77495 0.78024 0.79102 0.79381 0.80040 Alpha virt. eigenvalues -- 0.80555 0.81595 0.81886 0.82349 0.82369 Alpha virt. eigenvalues -- 0.83702 0.84410 0.84946 0.86069 0.86425 Alpha virt. eigenvalues -- 0.87460 0.88265 0.88702 0.89122 0.89274 Alpha virt. eigenvalues -- 0.89871 0.90266 0.90848 0.91428 0.91623 Alpha virt. eigenvalues -- 0.92897 0.93795 0.94352 0.94511 0.94894 Alpha virt. eigenvalues -- 0.96150 0.96617 0.97135 0.97569 0.98082 Alpha virt. eigenvalues -- 0.98335 0.98871 0.99712 1.00546 1.01121 Alpha virt. eigenvalues -- 1.01733 1.02823 1.03447 1.03988 1.04438 Alpha virt. eigenvalues -- 1.05630 1.06079 1.06701 1.07419 1.07984 Alpha virt. eigenvalues -- 1.08291 1.09517 1.10363 1.10773 1.11929 Alpha virt. eigenvalues -- 1.12256 1.12766 1.13178 1.14408 1.15581 Alpha virt. eigenvalues -- 1.16379 1.16749 1.17092 1.17723 1.18047 Alpha virt. eigenvalues -- 1.19088 1.19372 1.20043 1.21284 1.21945 Alpha virt. eigenvalues -- 1.22381 1.23499 1.24369 1.25002 1.26367 Alpha virt. eigenvalues -- 1.26749 1.28275 1.28572 1.28868 1.28992 Alpha virt. eigenvalues -- 1.31176 1.31790 1.32758 1.33415 1.33571 Alpha virt. eigenvalues -- 1.35329 1.35585 1.36082 1.37325 1.37917 Alpha virt. eigenvalues -- 1.39340 1.40132 1.41135 1.41648 1.42667 Alpha virt. eigenvalues -- 1.43821 1.43833 1.44432 1.45646 1.46638 Alpha virt. eigenvalues -- 1.47849 1.48139 1.49714 1.49855 1.50919 Alpha virt. eigenvalues -- 1.51595 1.52359 1.52876 1.54488 1.54748 Alpha virt. eigenvalues -- 1.55000 1.55967 1.56365 1.56987 1.57811 Alpha virt. eigenvalues -- 1.58028 1.58563 1.59683 1.60087 1.61489 Alpha virt. eigenvalues -- 1.61779 1.62864 1.63645 1.63974 1.65134 Alpha virt. eigenvalues -- 1.65376 1.66258 1.66982 1.67325 1.67809 Alpha virt. eigenvalues -- 1.69161 1.69792 1.70093 1.72265 1.73039 Alpha virt. eigenvalues -- 1.73417 1.74062 1.75102 1.75814 1.76273 Alpha virt. eigenvalues -- 1.77193 1.78889 1.79054 1.80486 1.80920 Alpha virt. eigenvalues -- 1.81870 1.82924 1.83579 1.83819 1.85168 Alpha virt. eigenvalues -- 1.85595 1.87460 1.88075 1.89128 1.89951 Alpha virt. eigenvalues -- 1.90399 1.91338 1.91793 1.93124 1.94103 Alpha virt. eigenvalues -- 1.95130 1.95966 1.97588 1.98000 1.99470 Alpha virt. eigenvalues -- 2.00797 2.03600 2.04085 2.04757 2.05162 Alpha virt. eigenvalues -- 2.06779 2.07881 2.08170 2.08977 2.10777 Alpha virt. eigenvalues -- 2.12170 2.12476 2.13005 2.14100 2.15785 Alpha virt. eigenvalues -- 2.17028 2.18143 2.19332 2.19820 2.20105 Alpha virt. eigenvalues -- 2.21740 2.24036 2.24840 2.25459 2.26816 Alpha virt. eigenvalues -- 2.27635 2.28326 2.29465 2.30194 2.31329 Alpha virt. eigenvalues -- 2.33488 2.34043 2.34414 2.37091 2.37689 Alpha virt. eigenvalues -- 2.40349 2.41014 2.42378 2.43877 2.45912 Alpha virt. eigenvalues -- 2.47275 2.48918 2.49955 2.52174 2.52373 Alpha virt. eigenvalues -- 2.53407 2.54352 2.58257 2.59978 2.61120 Alpha virt. eigenvalues -- 2.62109 2.63091 2.64657 2.66064 2.68196 Alpha virt. eigenvalues -- 2.69279 2.70318 2.72714 2.74434 2.76150 Alpha virt. eigenvalues -- 2.76267 2.77595 2.79200 2.82026 2.82685 Alpha virt. eigenvalues -- 2.84858 2.88745 2.89095 2.91681 2.93430 Alpha virt. eigenvalues -- 2.94609 2.98062 3.00509 3.00799 3.02363 Alpha virt. eigenvalues -- 3.02804 3.04562 3.06951 3.09829 3.12950 Alpha virt. eigenvalues -- 3.15216 3.16446 3.19403 3.21096 3.21915 Alpha virt. eigenvalues -- 3.22958 3.23584 3.25893 3.26052 3.26651 Alpha virt. eigenvalues -- 3.30176 3.31025 3.33144 3.36078 3.37645 Alpha virt. eigenvalues -- 3.38307 3.40359 3.40961 3.42398 3.44412 Alpha virt. eigenvalues -- 3.44656 3.45701 3.47521 3.47777 3.48219 Alpha virt. eigenvalues -- 3.48491 3.50850 3.51540 3.53170 3.54303 Alpha virt. eigenvalues -- 3.55081 3.57273 3.58402 3.60908 3.62196 Alpha virt. eigenvalues -- 3.63964 3.64456 3.65499 3.66766 3.67800 Alpha virt. eigenvalues -- 3.69570 3.70107 3.72551 3.73065 3.73328 Alpha virt. eigenvalues -- 3.74167 3.74593 3.76308 3.77656 3.79775 Alpha virt. eigenvalues -- 3.80406 3.81644 3.82698 3.83263 3.88022 Alpha virt. eigenvalues -- 3.88237 3.89604 3.90380 3.92743 3.93759 Alpha virt. eigenvalues -- 3.95608 3.96127 3.97614 4.00254 4.01478 Alpha virt. eigenvalues -- 4.01743 4.02956 4.04415 4.04841 4.06325 Alpha virt. eigenvalues -- 4.06947 4.09369 4.10812 4.11086 4.11828 Alpha virt. eigenvalues -- 4.12675 4.14693 4.16492 4.17738 4.19947 Alpha virt. eigenvalues -- 4.21289 4.22321 4.24053 4.26175 4.27810 Alpha virt. eigenvalues -- 4.29239 4.30535 4.30994 4.34033 4.35712 Alpha virt. eigenvalues -- 4.37409 4.38056 4.39131 4.40229 4.41902 Alpha virt. eigenvalues -- 4.43758 4.44565 4.45642 4.47959 4.48790 Alpha virt. eigenvalues -- 4.50073 4.50834 4.52758 4.55779 4.56150 Alpha virt. eigenvalues -- 4.57964 4.59134 4.59954 4.60994 4.62468 Alpha virt. eigenvalues -- 4.63858 4.65741 4.67254 4.68472 4.69111 Alpha virt. eigenvalues -- 4.70295 4.71712 4.74032 4.75691 4.78403 Alpha virt. eigenvalues -- 4.81610 4.81984 4.84734 4.86357 4.90438 Alpha virt. eigenvalues -- 4.90687 4.91743 4.94012 4.95310 4.96710 Alpha virt. eigenvalues -- 4.98429 5.00176 5.01897 5.02816 5.04943 Alpha virt. eigenvalues -- 5.07203 5.07953 5.09971 5.10676 5.11143 Alpha virt. eigenvalues -- 5.12836 5.14327 5.15996 5.17253 5.18902 Alpha virt. eigenvalues -- 5.19637 5.21916 5.23322 5.23642 5.25682 Alpha virt. eigenvalues -- 5.27787 5.29843 5.33095 5.36309 5.37863 Alpha virt. eigenvalues -- 5.40578 5.41697 5.42684 5.44500 5.48236 Alpha virt. eigenvalues -- 5.50237 5.52740 5.53928 5.57477 5.59213 Alpha virt. eigenvalues -- 5.63047 5.64580 5.66793 5.72186 5.73545 Alpha virt. eigenvalues -- 5.77098 5.79481 5.81482 5.86987 5.90365 Alpha virt. eigenvalues -- 5.90892 5.93074 5.96792 5.98205 5.99940 Alpha virt. eigenvalues -- 6.01724 6.04569 6.06556 6.09208 6.14408 Alpha virt. eigenvalues -- 6.17111 6.20082 6.24310 6.31340 6.32993 Alpha virt. eigenvalues -- 6.37237 6.40880 6.43100 6.45389 6.47785 Alpha virt. eigenvalues -- 6.50658 6.54413 6.55777 6.57027 6.59379 Alpha virt. eigenvalues -- 6.59868 6.63912 6.68047 6.68615 6.69581 Alpha virt. eigenvalues -- 6.71272 6.76036 6.77712 6.79648 6.83800 Alpha virt. eigenvalues -- 6.87155 6.90824 6.92171 6.93637 6.95843 Alpha virt. eigenvalues -- 7.00006 7.01060 7.02682 7.04998 7.06631 Alpha virt. eigenvalues -- 7.09750 7.10596 7.11957 7.16820 7.21514 Alpha virt. eigenvalues -- 7.26069 7.29772 7.34427 7.40070 7.45711 Alpha virt. eigenvalues -- 7.45978 7.55424 7.63017 7.65668 7.72288 Alpha virt. eigenvalues -- 7.85589 7.91331 8.00039 8.22207 8.34079 Alpha virt. eigenvalues -- 8.40989 14.09172 14.96876 15.35568 15.63362 Alpha virt. eigenvalues -- 17.24662 17.50968 18.05735 18.75161 19.19260 Beta occ. eigenvalues -- -19.35579 -19.33968 -19.31500 -19.29196 -10.37066 Beta occ. eigenvalues -- -10.35891 -10.29337 -10.28750 -10.27407 -1.27425 Beta occ. eigenvalues -- -1.23103 -1.05838 -0.96211 -0.88149 -0.86598 Beta occ. eigenvalues -- -0.79079 -0.71512 -0.68126 -0.63614 -0.62983 Beta occ. eigenvalues -- -0.59822 -0.57391 -0.55034 -0.53618 -0.51233 Beta occ. eigenvalues -- -0.50795 -0.49034 -0.47908 -0.47522 -0.44248 Beta occ. eigenvalues -- -0.43667 -0.42992 -0.41791 -0.41405 -0.38485 Beta occ. eigenvalues -- -0.31823 Beta virt. eigenvalues -- -0.05061 0.02618 0.03424 0.03704 0.04681 Beta virt. eigenvalues -- 0.05131 0.05539 0.06022 0.06394 0.06949 Beta virt. eigenvalues -- 0.07814 0.08006 0.08411 0.10118 0.10834 Beta virt. eigenvalues -- 0.11191 0.11679 0.11818 0.12378 0.12989 Beta virt. eigenvalues -- 0.13551 0.13836 0.13963 0.14436 0.14855 Beta virt. eigenvalues -- 0.15183 0.15885 0.16498 0.16751 0.17087 Beta virt. eigenvalues -- 0.17446 0.18434 0.19525 0.19892 0.20399 Beta virt. eigenvalues -- 0.20829 0.21146 0.21728 0.22226 0.22771 Beta virt. eigenvalues -- 0.23358 0.24238 0.24447 0.24576 0.25015 Beta virt. eigenvalues -- 0.26218 0.26446 0.26634 0.27432 0.27738 Beta virt. eigenvalues -- 0.28230 0.28549 0.28991 0.29949 0.30221 Beta virt. eigenvalues -- 0.30761 0.31535 0.32082 0.32636 0.33512 Beta virt. eigenvalues -- 0.33683 0.34515 0.34805 0.35155 0.35456 Beta virt. eigenvalues -- 0.35613 0.36552 0.36971 0.37461 0.37851 Beta virt. eigenvalues -- 0.38769 0.39100 0.39162 0.39847 0.40258 Beta virt. eigenvalues -- 0.40638 0.40879 0.41162 0.41771 0.42120 Beta virt. eigenvalues -- 0.42371 0.42428 0.42749 0.43486 0.44355 Beta virt. eigenvalues -- 0.44744 0.44874 0.45541 0.46018 0.46628 Beta virt. eigenvalues -- 0.46945 0.47177 0.48292 0.48622 0.49838 Beta virt. eigenvalues -- 0.50591 0.51086 0.51233 0.52086 0.52540 Beta virt. eigenvalues -- 0.53296 0.53609 0.53822 0.54337 0.54888 Beta virt. eigenvalues -- 0.55439 0.55859 0.56672 0.57317 0.57797 Beta virt. eigenvalues -- 0.58105 0.58302 0.59125 0.59852 0.60938 Beta virt. eigenvalues -- 0.61589 0.62266 0.62866 0.63978 0.64876 Beta virt. eigenvalues -- 0.65909 0.66672 0.66964 0.67755 0.68592 Beta virt. eigenvalues -- 0.69600 0.71042 0.71638 0.72282 0.73198 Beta virt. eigenvalues -- 0.74042 0.74899 0.75025 0.75583 0.76204 Beta virt. eigenvalues -- 0.76516 0.77624 0.78143 0.79183 0.79479 Beta virt. eigenvalues -- 0.80143 0.80661 0.81700 0.81940 0.82391 Beta virt. eigenvalues -- 0.82462 0.83801 0.84535 0.85031 0.86172 Beta virt. eigenvalues -- 0.86459 0.87528 0.88334 0.88766 0.89232 Beta virt. eigenvalues -- 0.89424 0.89960 0.90391 0.90897 0.91504 Beta virt. eigenvalues -- 0.91645 0.92966 0.93888 0.94498 0.94593 Beta virt. eigenvalues -- 0.94953 0.96333 0.96747 0.97196 0.97660 Beta virt. eigenvalues -- 0.98196 0.98491 0.99062 0.99752 1.00600 Beta virt. eigenvalues -- 1.01279 1.01798 1.02910 1.03520 1.04138 Beta virt. eigenvalues -- 1.04675 1.05789 1.06172 1.06927 1.07531 Beta virt. eigenvalues -- 1.08126 1.08380 1.09586 1.10448 1.10867 Beta virt. eigenvalues -- 1.11997 1.12333 1.12844 1.13242 1.14491 Beta virt. eigenvalues -- 1.15659 1.16429 1.16806 1.17195 1.17772 Beta virt. eigenvalues -- 1.18105 1.19131 1.19557 1.20166 1.21331 Beta virt. eigenvalues -- 1.22001 1.22424 1.23557 1.24448 1.25140 Beta virt. eigenvalues -- 1.26413 1.26815 1.28347 1.28645 1.28945 Beta virt. eigenvalues -- 1.29030 1.31192 1.31881 1.32882 1.33490 Beta virt. eigenvalues -- 1.33672 1.35507 1.35681 1.36146 1.37377 Beta virt. eigenvalues -- 1.37991 1.39458 1.40301 1.41189 1.41791 Beta virt. eigenvalues -- 1.42789 1.43969 1.44011 1.44576 1.45727 Beta virt. eigenvalues -- 1.46741 1.47997 1.48220 1.49832 1.49974 Beta virt. eigenvalues -- 1.51042 1.51696 1.52448 1.52954 1.54604 Beta virt. eigenvalues -- 1.54869 1.55122 1.56022 1.56531 1.57089 Beta virt. eigenvalues -- 1.57883 1.58134 1.58633 1.59795 1.60160 Beta virt. eigenvalues -- 1.61613 1.61890 1.62914 1.63719 1.64122 Beta virt. eigenvalues -- 1.65318 1.65472 1.66426 1.67225 1.67487 Beta virt. eigenvalues -- 1.67891 1.69290 1.69984 1.70216 1.72553 Beta virt. eigenvalues -- 1.73139 1.73601 1.74192 1.75244 1.75994 Beta virt. eigenvalues -- 1.76366 1.77414 1.79125 1.79318 1.80573 Beta virt. eigenvalues -- 1.81158 1.81966 1.83035 1.83672 1.83971 Beta virt. eigenvalues -- 1.85341 1.85878 1.87541 1.88213 1.89298 Beta virt. eigenvalues -- 1.90001 1.90740 1.91501 1.91916 1.93379 Beta virt. eigenvalues -- 1.94335 1.95356 1.96132 1.97673 1.98161 Beta virt. eigenvalues -- 1.99623 2.01040 2.03760 2.04322 2.04887 Beta virt. eigenvalues -- 2.05471 2.07062 2.08072 2.08313 2.09152 Beta virt. eigenvalues -- 2.10890 2.12366 2.12627 2.13090 2.14212 Beta virt. eigenvalues -- 2.15925 2.17134 2.18264 2.19502 2.20113 Beta virt. eigenvalues -- 2.20374 2.21874 2.24273 2.25003 2.25610 Beta virt. eigenvalues -- 2.27017 2.27802 2.28467 2.29621 2.30460 Beta virt. eigenvalues -- 2.31625 2.33747 2.34375 2.34643 2.37386 Beta virt. eigenvalues -- 2.38061 2.40537 2.41356 2.42586 2.44419 Beta virt. eigenvalues -- 2.46206 2.47571 2.49184 2.50314 2.52443 Beta virt. eigenvalues -- 2.52720 2.53657 2.54577 2.58542 2.60151 Beta virt. eigenvalues -- 2.61360 2.62509 2.63424 2.64894 2.66185 Beta virt. eigenvalues -- 2.68408 2.69556 2.70605 2.72894 2.74668 Beta virt. eigenvalues -- 2.76315 2.76576 2.77959 2.79448 2.82378 Beta virt. eigenvalues -- 2.82897 2.85111 2.89078 2.89417 2.91882 Beta virt. eigenvalues -- 2.93784 2.94904 2.98335 3.00919 3.01446 Beta virt. eigenvalues -- 3.02639 3.03311 3.04804 3.07201 3.10144 Beta virt. eigenvalues -- 3.13271 3.15480 3.16717 3.19693 3.21476 Beta virt. eigenvalues -- 3.22315 3.23121 3.23799 3.26163 3.26298 Beta virt. eigenvalues -- 3.26810 3.30610 3.31375 3.33343 3.36384 Beta virt. eigenvalues -- 3.37844 3.38670 3.40529 3.41210 3.42774 Beta virt. eigenvalues -- 3.44611 3.44968 3.45955 3.47683 3.47893 Beta virt. eigenvalues -- 3.48392 3.48835 3.51019 3.51654 3.53614 Beta virt. eigenvalues -- 3.54483 3.55354 3.57702 3.58505 3.61377 Beta virt. eigenvalues -- 3.62421 3.64151 3.64686 3.65724 3.67001 Beta virt. eigenvalues -- 3.67987 3.69772 3.70423 3.72740 3.73345 Beta virt. eigenvalues -- 3.73573 3.74428 3.74997 3.76528 3.78109 Beta virt. eigenvalues -- 3.80108 3.80586 3.81838 3.82961 3.83429 Beta virt. eigenvalues -- 3.88353 3.88478 3.89880 3.90771 3.93013 Beta virt. eigenvalues -- 3.94088 3.96098 3.96358 3.97859 4.00548 Beta virt. eigenvalues -- 4.01626 4.02153 4.03317 4.04579 4.05028 Beta virt. eigenvalues -- 4.06491 4.07125 4.09669 4.10980 4.11385 Beta virt. eigenvalues -- 4.12117 4.12982 4.14887 4.16695 4.18263 Beta virt. eigenvalues -- 4.20146 4.21575 4.22714 4.24485 4.26682 Beta virt. eigenvalues -- 4.28145 4.29482 4.30689 4.31358 4.34473 Beta virt. eigenvalues -- 4.35866 4.37751 4.38235 4.39392 4.40701 Beta virt. eigenvalues -- 4.42154 4.44157 4.44871 4.46181 4.48159 Beta virt. eigenvalues -- 4.48957 4.50259 4.51135 4.52980 4.56119 Beta virt. eigenvalues -- 4.56358 4.58124 4.59259 4.60095 4.61091 Beta virt. eigenvalues -- 4.62698 4.64181 4.65964 4.67449 4.68585 Beta virt. eigenvalues -- 4.69346 4.70535 4.71968 4.74258 4.75901 Beta virt. eigenvalues -- 4.78686 4.81802 4.82133 4.84834 4.86611 Beta virt. eigenvalues -- 4.90654 4.90966 4.91995 4.94110 4.95441 Beta virt. eigenvalues -- 4.96893 4.98682 5.00373 5.02077 5.03081 Beta virt. eigenvalues -- 5.05108 5.07309 5.08123 5.10016 5.10916 Beta virt. eigenvalues -- 5.11378 5.12948 5.14474 5.16163 5.17417 Beta virt. eigenvalues -- 5.19004 5.19755 5.22068 5.23427 5.23822 Beta virt. eigenvalues -- 5.25929 5.28027 5.30036 5.33305 5.36444 Beta virt. eigenvalues -- 5.38148 5.40689 5.41760 5.42840 5.44600 Beta virt. eigenvalues -- 5.48546 5.50366 5.52915 5.54204 5.57686 Beta virt. eigenvalues -- 5.59299 5.63257 5.64723 5.67013 5.72303 Beta virt. eigenvalues -- 5.73920 5.77515 5.80041 5.81754 5.87074 Beta virt. eigenvalues -- 5.90846 5.91477 5.93185 5.96943 5.98277 Beta virt. eigenvalues -- 6.00017 6.01962 6.04830 6.06839 6.09740 Beta virt. eigenvalues -- 6.14577 6.17758 6.20884 6.24705 6.31867 Beta virt. eigenvalues -- 6.33432 6.37565 6.40975 6.43365 6.46176 Beta virt. eigenvalues -- 6.48101 6.50748 6.54697 6.56248 6.57776 Beta virt. eigenvalues -- 6.59856 6.60767 6.64357 6.68294 6.69889 Beta virt. eigenvalues -- 6.70366 6.72552 6.76821 6.78556 6.80128 Beta virt. eigenvalues -- 6.84411 6.87500 6.91266 6.93169 6.93969 Beta virt. eigenvalues -- 6.96538 7.00942 7.01716 7.03923 7.05554 Beta virt. eigenvalues -- 7.09103 7.10661 7.11322 7.12578 7.18715 Beta virt. eigenvalues -- 7.22212 7.26874 7.31158 7.35125 7.40769 Beta virt. eigenvalues -- 7.46301 7.46950 7.57108 7.63682 7.66718 Beta virt. eigenvalues -- 7.73549 7.85957 7.92288 8.01852 8.22321 Beta virt. eigenvalues -- 8.34458 8.41411 14.10664 14.97341 15.35731 Beta virt. eigenvalues -- 15.63482 17.24815 17.51166 18.05863 18.75504 Beta virt. eigenvalues -- 19.19440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.095730 0.389401 0.391785 0.396851 -0.219979 -0.088684 2 H 0.389401 0.405393 -0.029677 0.000461 0.011905 0.003706 3 H 0.391785 -0.029677 0.448375 -0.015456 -0.009127 -0.050442 4 H 0.396851 0.000461 -0.015456 0.381739 -0.027473 -0.005836 5 C -0.219979 0.011905 -0.009127 -0.027473 6.464645 0.142016 6 H -0.088684 0.003706 -0.050442 -0.005836 0.142016 0.546306 7 C 0.100780 -0.031245 0.005034 0.012405 -0.524628 -0.066895 8 H -0.070151 0.001443 -0.051067 0.002000 -0.023303 0.049309 9 C -0.015786 0.005817 0.006910 -0.004345 0.141575 -0.037830 10 H -0.002681 0.000771 0.000168 -0.001200 -0.048519 -0.016198 11 H 0.000088 0.000061 -0.000094 0.000187 0.037207 0.000670 12 C -0.002360 0.000788 -0.000876 0.000381 -0.024242 0.002887 13 H 0.002097 0.000335 -0.000015 -0.000025 -0.001967 -0.000689 14 H -0.000316 0.000059 0.000069 -0.000019 0.000223 -0.000252 15 H -0.000226 -0.000075 -0.000033 0.000007 0.005100 0.001798 16 O 0.030166 -0.002367 0.004304 -0.008107 -0.265967 0.001184 17 O -0.009774 -0.014953 0.014511 -0.013057 -0.117622 -0.011059 18 H -0.004217 0.001755 -0.001830 -0.000243 0.006368 0.018213 19 O -0.033356 -0.004722 -0.009825 0.006416 0.066374 0.003962 20 O 0.018257 0.002361 0.025584 -0.004298 -0.198930 0.128406 7 8 9 10 11 12 1 C 0.100780 -0.070151 -0.015786 -0.002681 0.000088 -0.002360 2 H -0.031245 0.001443 0.005817 0.000771 0.000061 0.000788 3 H 0.005034 -0.051067 0.006910 0.000168 -0.000094 -0.000876 4 H 0.012405 0.002000 -0.004345 -0.001200 0.000187 0.000381 5 C -0.524628 -0.023303 0.141575 -0.048519 0.037207 -0.024242 6 H -0.066895 0.049309 -0.037830 -0.016198 0.000670 0.002887 7 C 6.492179 0.048442 -0.282930 -0.049026 0.007000 0.018049 8 H 0.048442 0.738517 -0.128009 0.018452 0.001514 -0.020431 9 C -0.282930 -0.128009 6.017915 0.418337 0.368101 -0.066692 10 H -0.049026 0.018452 0.418337 0.507167 -0.073114 -0.043996 11 H 0.007000 0.001514 0.368101 -0.073114 0.434762 -0.020722 12 C 0.018049 -0.020431 -0.066692 -0.043996 -0.020722 6.064491 13 H -0.003365 -0.022951 0.023718 -0.003315 -0.001789 0.393506 14 H -0.003306 0.002331 -0.040827 0.016486 -0.010267 0.427138 15 H -0.029362 -0.004296 0.015818 -0.009911 0.002886 0.369263 16 O 0.131630 -0.043832 0.015376 0.012810 -0.013206 -0.006741 17 O -0.030995 -0.007311 0.015588 -0.003069 0.000201 -0.000459 18 H -0.000822 0.000431 -0.002792 -0.001070 0.000990 0.000037 19 O -0.295817 0.037514 0.051050 0.009692 -0.010836 -0.005487 20 O -0.094291 -0.001056 -0.012734 0.019273 -0.000231 0.008088 13 14 15 16 17 18 1 C 0.002097 -0.000316 -0.000226 0.030166 -0.009774 -0.004217 2 H 0.000335 0.000059 -0.000075 -0.002367 -0.014953 0.001755 3 H -0.000015 0.000069 -0.000033 0.004304 0.014511 -0.001830 4 H -0.000025 -0.000019 0.000007 -0.008107 -0.013057 -0.000243 5 C -0.001967 0.000223 0.005100 -0.265967 -0.117622 0.006368 6 H -0.000689 -0.000252 0.001798 0.001184 -0.011059 0.018213 7 C -0.003365 -0.003306 -0.029362 0.131630 -0.030995 -0.000822 8 H -0.022951 0.002331 -0.004296 -0.043832 -0.007311 0.000431 9 C 0.023718 -0.040827 0.015818 0.015376 0.015588 -0.002792 10 H -0.003315 0.016486 -0.009911 0.012810 -0.003069 -0.001070 11 H -0.001789 -0.010267 0.002886 -0.013206 0.000201 0.000990 12 C 0.393506 0.427138 0.369263 -0.006741 -0.000459 0.000037 13 H 0.363652 -0.008510 0.011150 0.001115 -0.000074 0.000061 14 H -0.008510 0.361227 -0.006641 -0.002234 -0.000096 -0.000091 15 H 0.011150 -0.006641 0.341835 -0.000299 0.000127 0.000016 16 O 0.001115 -0.002234 -0.000299 8.802012 -0.234727 0.036779 17 O -0.000074 -0.000096 0.000127 -0.234727 8.536905 0.155433 18 H 0.000061 -0.000091 0.000016 0.036779 0.155433 0.641673 19 O -0.003591 0.001865 0.002753 0.008666 0.002762 0.000196 20 O -0.001064 0.001360 0.007015 -0.003182 0.002984 0.001162 19 20 1 C -0.033356 0.018257 2 H -0.004722 0.002361 3 H -0.009825 0.025584 4 H 0.006416 -0.004298 5 C 0.066374 -0.198930 6 H 0.003962 0.128406 7 C -0.295817 -0.094291 8 H 0.037514 -0.001056 9 C 0.051050 -0.012734 10 H 0.009692 0.019273 11 H -0.010836 -0.000231 12 C -0.005487 0.008088 13 H -0.003591 -0.001064 14 H 0.001865 0.001360 15 H 0.002753 0.007015 16 O 0.008666 -0.003182 17 O 0.002762 0.002984 18 H 0.000196 0.001162 19 O 8.933447 -0.229776 20 O -0.229776 8.818151 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002874 0.003891 -0.001079 0.003258 -0.037366 0.008888 2 H 0.003891 0.015655 -0.000945 -0.000622 0.004011 -0.001848 3 H -0.001079 -0.000945 -0.001026 0.001026 -0.004091 0.001195 4 H 0.003258 -0.000622 0.001026 0.003604 -0.005782 0.003555 5 C -0.037366 0.004011 -0.004091 -0.005782 0.889322 -0.020581 6 H 0.008888 -0.001848 0.001195 0.003555 -0.020581 -0.087889 7 C 0.014125 -0.001430 -0.001839 0.000193 -0.085332 0.006681 8 H 0.002946 0.000290 0.001743 -0.000302 -0.000150 -0.003066 9 C -0.001314 0.000319 -0.000024 -0.000022 0.016515 -0.000526 10 H 0.000981 -0.000068 0.000125 0.000037 -0.007260 0.000694 11 H -0.001727 0.000251 -0.000231 -0.000064 0.019888 -0.001688 12 C 0.000114 -0.000061 0.000064 -0.000018 -0.004312 0.000951 13 H 0.000125 -0.000045 0.000017 0.000006 -0.001767 0.000220 14 H -0.000053 0.000012 -0.000007 -0.000003 0.000472 -0.000045 15 H 0.000143 -0.000024 0.000020 0.000012 -0.000503 0.000212 16 O 0.003410 -0.000759 0.000192 -0.000427 -0.103186 0.010601 17 O 0.002803 -0.001673 0.000374 0.001254 -0.027490 0.003209 18 H -0.001371 0.000069 -0.000047 -0.000005 0.008524 -0.001137 19 O -0.002326 0.000755 -0.000964 -0.000371 -0.001116 0.001366 20 O 0.007930 -0.000766 0.003035 0.001094 -0.130760 -0.031617 7 8 9 10 11 12 1 C 0.014125 0.002946 -0.001314 0.000981 -0.001727 0.000114 2 H -0.001430 0.000290 0.000319 -0.000068 0.000251 -0.000061 3 H -0.001839 0.001743 -0.000024 0.000125 -0.000231 0.000064 4 H 0.000193 -0.000302 -0.000022 0.000037 -0.000064 -0.000018 5 C -0.085332 -0.000150 0.016515 -0.007260 0.019888 -0.004312 6 H 0.006681 -0.003066 -0.000526 0.000694 -0.001688 0.000951 7 C -0.013570 0.012622 -0.003871 0.009690 -0.015281 0.002586 8 H 0.012622 -0.005469 0.004328 -0.002668 0.004119 -0.000738 9 C -0.003871 0.004328 -0.000032 0.000096 0.000171 0.000166 10 H 0.009690 -0.002668 0.000096 -0.002640 -0.001506 0.000642 11 H -0.015281 0.004119 0.000171 -0.001506 0.010680 -0.003118 12 C 0.002586 -0.000738 0.000166 0.000642 -0.003118 0.001583 13 H 0.001069 -0.000977 -0.000164 0.000736 -0.001653 -0.000368 14 H 0.000289 0.000184 -0.000930 -0.000532 0.000242 0.001211 15 H -0.001143 -0.000080 0.001257 0.000003 0.000455 -0.000897 16 O 0.017421 0.000888 -0.004905 0.002536 -0.005734 0.001011 17 O 0.004162 -0.000054 -0.000117 0.000690 -0.002143 0.000170 18 H -0.001033 -0.000075 0.000031 -0.000060 0.000186 -0.000042 19 O 0.018164 -0.002568 -0.007993 0.001180 -0.001275 0.000282 20 O 0.017717 0.000726 -0.000626 -0.001721 -0.001104 -0.000069 13 14 15 16 17 18 1 C 0.000125 -0.000053 0.000143 0.003410 0.002803 -0.001371 2 H -0.000045 0.000012 -0.000024 -0.000759 -0.001673 0.000069 3 H 0.000017 -0.000007 0.000020 0.000192 0.000374 -0.000047 4 H 0.000006 -0.000003 0.000012 -0.000427 0.001254 -0.000005 5 C -0.001767 0.000472 -0.000503 -0.103186 -0.027490 0.008524 6 H 0.000220 -0.000045 0.000212 0.010601 0.003209 -0.001137 7 C 0.001069 0.000289 -0.001143 0.017421 0.004162 -0.001033 8 H -0.000977 0.000184 -0.000080 0.000888 -0.000054 -0.000075 9 C -0.000164 -0.000930 0.001257 -0.004905 -0.000117 0.000031 10 H 0.000736 -0.000532 0.000003 0.002536 0.000690 -0.000060 11 H -0.001653 0.000242 0.000455 -0.005734 -0.002143 0.000186 12 C -0.000368 0.001211 -0.000897 0.001011 0.000170 -0.000042 13 H 0.001915 -0.000728 0.000194 0.000316 0.000054 -0.000003 14 H -0.000728 0.001221 -0.000687 -0.000107 -0.000043 0.000003 15 H 0.000194 -0.000687 0.000908 0.000197 0.000045 -0.000011 16 O 0.000316 -0.000107 0.000197 0.170122 -0.009496 0.000675 17 O 0.000054 -0.000043 0.000045 -0.009496 0.021725 -0.004113 18 H -0.000003 0.000003 -0.000011 0.000675 -0.004113 0.002773 19 O 0.001198 -0.000469 0.000001 0.000178 -0.000314 0.000051 20 O -0.000335 0.000121 -0.000082 0.012096 0.003546 -0.000702 19 20 1 C -0.002326 0.007930 2 H 0.000755 -0.000766 3 H -0.000964 0.003035 4 H -0.000371 0.001094 5 C -0.001116 -0.130760 6 H 0.001366 -0.031617 7 C 0.018164 0.017717 8 H -0.002568 0.000726 9 C -0.007993 -0.000626 10 H 0.001180 -0.001721 11 H -0.001275 -0.001104 12 C 0.000282 -0.000069 13 H 0.001198 -0.000335 14 H -0.000469 0.000121 15 H 0.000001 -0.000082 16 O 0.000178 0.012096 17 O -0.000314 0.003546 18 H 0.000051 -0.000702 19 O 0.059270 -0.037609 20 O -0.037609 0.619078 Mulliken charges and spin densities: 1 2 1 C -0.977626 0.006253 2 H 0.258782 0.017015 3 H 0.271702 -0.002462 4 H 0.279613 0.006422 5 C 0.586342 0.509036 6 H 0.379428 -0.110826 7 C 0.597163 -0.018780 8 H 0.472455 0.011697 9 C -0.488260 0.002360 10 H 0.248947 0.000954 11 H 0.276591 0.000468 12 C -1.092623 -0.000843 13 H 0.251720 -0.000192 14 H 0.261800 0.000154 15 H 0.293075 0.000017 16 O -0.463379 0.095030 17 O -0.285316 -0.007410 18 H 0.147952 0.003714 19 O -0.531286 0.027440 20 O -0.487079 0.459954 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.167529 0.027228 5 C 0.586342 0.509036 7 C 1.069617 -0.007083 9 C 0.037278 0.003782 12 C -0.286028 -0.000864 16 O -0.463379 0.095030 17 O -0.137364 -0.003696 19 O -0.531286 0.027440 20 O -0.107651 0.349128 APT charges: 1 1 C -0.059273 2 H -0.007646 3 H 0.043791 4 H 0.029425 5 C 0.641589 6 H -0.252771 7 C 0.303837 8 H -0.008732 9 C 0.028374 10 H -0.009333 11 H -0.007076 12 C 0.062318 13 H -0.020373 14 H -0.022221 15 H 0.009373 16 O -0.395814 17 O -0.287100 18 H 0.265065 19 O -0.335601 20 O 0.022168 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006297 5 C 0.641589 7 C 0.295105 9 C 0.011965 12 C 0.029097 16 O -0.395814 17 O -0.022035 19 O -0.335601 20 O -0.230603 Electronic spatial extent (au): = 1376.5782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6121 Y= -2.0148 Z= 0.5766 Tot= 2.6440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2462 YY= -58.6223 ZZ= -52.0557 XY= -3.2425 XZ= 4.9247 YZ= 5.0260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3952 YY= -3.9809 ZZ= 2.5857 XY= -3.2425 XZ= 4.9247 YZ= 5.0260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3240 YYY= -7.3563 ZZZ= -5.4830 XYY= -9.6245 XXY= -3.9854 XXZ= -14.4239 XZZ= -13.5253 YZZ= -6.8737 YYZ= -2.2015 XYZ= -6.2183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.6075 YYYY= -447.6933 ZZZZ= -201.0285 XXXY= 30.1117 XXXZ= 35.1741 YYYX= 19.7279 YYYZ= 12.4549 ZZZX= 19.6649 ZZZY= 8.6971 XXYY= -246.1297 XXZZ= -191.5722 YYZZ= -107.8806 XXYZ= 22.0380 YYXZ= 12.0109 ZZXY= 18.6931 N-N= 5.100517995371D+02 E-N=-2.187033695497D+03 KE= 4.949730244424D+02 Exact polarizability: 109.296 7.392 83.498 -3.393 -2.396 78.033 Approx polarizability: 101.240 10.550 91.030 -0.897 -4.981 92.522 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00752 8.45512 3.01700 2.82032 2 H(1) 0.01278 57.14279 20.38997 19.06078 3 H(1) 0.00006 0.28391 0.10131 0.09470 4 H(1) 0.00343 15.35011 5.47730 5.12025 5 C(13) 0.04760 53.50620 19.09234 17.84775 6 H(1) -0.01367 -61.10636 -21.80427 -20.38289 7 C(13) -0.01555 -17.47810 -6.23662 -5.83007 8 H(1) 0.00260 11.60559 4.14116 3.87121 9 C(13) -0.00127 -1.42802 -0.50955 -0.47634 10 H(1) -0.00013 -0.58655 -0.20929 -0.19565 11 H(1) 0.00002 0.07894 0.02817 0.02633 12 C(13) -0.00034 -0.38742 -0.13824 -0.12923 13 H(1) 0.00004 0.17286 0.06168 0.05766 14 H(1) 0.00000 -0.01066 -0.00380 -0.00355 15 H(1) 0.00001 0.03606 0.01287 0.01203 16 O(17) 0.02118 -12.83776 -4.58083 -4.28222 17 O(17) 0.02225 -13.48568 -4.81203 -4.49834 18 H(1) 0.00118 5.26519 1.87875 1.75628 19 O(17) 0.04749 -28.78716 -10.27198 -9.60236 20 O(17) 0.04257 -25.80499 -9.20786 -8.60762 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004302 -0.014226 0.018528 2 Atom -0.003112 -0.002147 0.005260 3 Atom -0.005901 0.005213 0.000687 4 Atom 0.009607 -0.003493 -0.006114 5 Atom -0.293753 -0.163250 0.457004 6 Atom 0.013026 -0.016574 0.003548 7 Atom 0.020585 -0.004859 -0.015725 8 Atom 0.001205 -0.007001 0.005795 9 Atom 0.003077 0.001737 -0.004814 10 Atom 0.000435 0.004590 -0.005025 11 Atom 0.000663 0.003056 -0.003720 12 Atom 0.002821 -0.000664 -0.002158 13 Atom 0.001392 -0.000718 -0.000674 14 Atom 0.001095 0.000266 -0.001362 15 Atom 0.003739 -0.001386 -0.002353 16 Atom -0.224571 -0.201996 0.426567 17 Atom -0.019942 -0.002689 0.022631 18 Atom 0.002955 -0.001075 -0.001881 19 Atom 0.222517 -0.061152 -0.161366 20 Atom 1.586262 -0.797158 -0.789105 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010468 -0.022852 0.014610 2 Atom -0.001588 -0.006205 0.000201 3 Atom -0.002106 -0.004180 0.008093 4 Atom -0.007114 -0.004458 0.001162 5 Atom -0.013518 0.034464 -0.327251 6 Atom 0.092064 -0.080586 -0.086671 7 Atom 0.027832 0.001392 -0.005991 8 Atom 0.001134 0.005732 -0.003627 9 Atom -0.005533 -0.000532 -0.001456 10 Atom -0.005148 -0.002918 0.001317 11 Atom -0.004406 0.000844 -0.001585 12 Atom -0.002196 0.000403 -0.001167 13 Atom -0.001564 0.001624 -0.001068 14 Atom -0.001785 0.000184 -0.000308 15 Atom -0.002664 0.001140 -0.000827 16 Atom 0.087440 -0.216718 -0.290343 17 Atom -0.023549 0.037318 -0.013425 18 Atom 0.003921 0.004994 0.002568 19 Atom -0.136440 -0.101168 0.026370 20 Atom 0.770813 -0.766603 -0.233174 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0209 -2.798 -0.998 -0.933 0.5178 0.8554 -0.0169 1 C(13) Bbb -0.0179 -2.399 -0.856 -0.800 0.6914 -0.4067 0.5971 Bcc 0.0387 5.197 1.855 1.734 -0.5039 0.3208 0.8020 Baa -0.0068 -3.620 -1.292 -1.208 0.8567 0.2745 0.4368 2 H(1) Bbb -0.0019 -0.989 -0.353 -0.330 -0.2029 0.9577 -0.2040 Bcc 0.0086 4.609 1.645 1.537 -0.4743 0.0861 0.8761 Baa -0.0083 -4.424 -1.579 -1.476 0.7978 -0.2135 0.5638 3 H(1) Bbb -0.0040 -2.158 -0.770 -0.720 0.5584 0.6143 -0.5575 Bcc 0.0123 6.582 2.349 2.195 -0.2274 0.7596 0.6093 Baa -0.0076 -4.078 -1.455 -1.360 0.3922 0.4474 0.8037 4 H(1) Bbb -0.0061 -3.269 -1.166 -1.090 0.2089 0.8076 -0.5515 Bcc 0.0138 7.347 2.622 2.451 0.8958 -0.3842 -0.2233 Baa -0.3041 -40.813 -14.563 -13.614 -0.1337 0.9082 0.3965 5 C(13) Bbb -0.2951 -39.603 -14.131 -13.210 0.9902 0.1391 0.0152 Bcc 0.5993 80.416 28.694 26.824 0.0414 -0.3947 0.9179 Baa -0.1008 -53.783 -19.191 -17.940 -0.4054 0.8322 0.3782 6 H(1) Bbb -0.0724 -38.649 -13.791 -12.892 0.6847 0.0023 0.7288 Bcc 0.1732 92.433 32.982 30.832 0.6057 0.5544 -0.5708 Baa -0.0260 -3.492 -1.246 -1.165 -0.4570 0.7405 0.4928 7 C(13) Bbb -0.0125 -1.681 -0.600 -0.561 0.2961 -0.3957 0.8693 Bcc 0.0385 5.172 1.846 1.725 0.8388 0.5432 -0.0384 Baa -0.0088 -4.672 -1.667 -1.559 -0.2969 0.8926 0.3394 8 H(1) Bbb -0.0013 -0.673 -0.240 -0.224 0.7966 0.4275 -0.4274 Bcc 0.0100 5.345 1.907 1.783 0.5266 -0.1435 0.8379 Baa -0.0057 -0.761 -0.271 -0.254 0.3040 0.3973 0.8658 9 C(13) Bbb -0.0023 -0.314 -0.112 -0.105 0.5952 0.6304 -0.4983 Bcc 0.0080 1.074 0.383 0.358 0.7438 -0.6669 0.0449 Baa -0.0064 -3.407 -1.216 -1.136 0.4602 0.1102 0.8810 10 H(1) Bbb -0.0022 -1.192 -0.425 -0.397 0.6792 0.5953 -0.4293 Bcc 0.0086 4.598 1.641 1.534 -0.5718 0.7959 0.1991 Baa -0.0041 -2.177 -0.777 -0.726 0.0643 0.2540 0.9651 11 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 0.8013 0.5632 -0.2016 Bcc 0.0067 3.589 1.281 1.197 -0.5947 0.7863 -0.1673 Baa -0.0029 -0.391 -0.140 -0.130 0.1641 0.5756 0.8011 12 C(13) Bbb -0.0011 -0.147 -0.052 -0.049 0.4428 0.6827 -0.5813 Bcc 0.0040 0.538 0.192 0.179 0.8815 -0.4501 0.1428 Baa -0.0018 -0.942 -0.336 -0.314 -0.0245 0.6957 0.7179 13 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 0.6238 0.5718 -0.5328 Bcc 0.0032 1.704 0.608 0.568 0.7812 -0.4347 0.4480 Baa -0.0014 -0.771 -0.275 -0.257 0.1849 0.3576 0.9154 14 H(1) Bbb -0.0011 -0.586 -0.209 -0.195 0.6001 0.6966 -0.3933 Bcc 0.0025 1.356 0.484 0.452 0.7783 -0.6220 0.0858 Baa -0.0029 -1.534 -0.547 -0.512 0.1362 0.6559 0.7424 15 H(1) Bbb -0.0023 -1.201 -0.428 -0.401 -0.4096 -0.6450 0.6451 Bcc 0.0051 2.735 0.976 0.912 0.9020 -0.3920 0.1808 Baa -0.3158 22.852 8.154 7.622 -0.0898 0.9362 0.3399 16 O(17) Bbb -0.2901 20.992 7.490 7.002 0.9584 -0.0116 0.2851 Bcc 0.6059 -43.843 -15.644 -14.624 -0.2709 -0.3514 0.8962 Baa -0.0465 3.367 1.201 1.123 0.8542 0.3378 -0.3954 17 O(17) Bbb -0.0078 0.561 0.200 0.187 -0.1042 0.8561 0.5062 Bcc 0.0543 -3.928 -1.402 -1.310 0.5094 -0.3912 0.7665 Baa -0.0050 -2.676 -0.955 -0.893 -0.5134 -0.0475 0.8568 18 H(1) Bbb -0.0034 -1.807 -0.645 -0.603 -0.4025 0.8952 -0.1915 Bcc 0.0084 4.483 1.600 1.496 0.7579 0.4432 0.4787 Baa -0.1870 13.533 4.829 4.514 0.2663 0.0875 0.9599 19 O(17) Bbb -0.1138 8.231 2.937 2.746 0.3246 0.9296 -0.1748 Bcc 0.3008 -21.764 -7.766 -7.260 0.9076 -0.3581 -0.2191 Baa -1.0280 74.388 26.544 24.813 -0.1298 0.8850 0.4472 20 O(17) Bbb -1.0127 73.275 26.146 24.442 0.3632 -0.3773 0.8519 Bcc 2.0407 -147.663 -52.690 -49.255 0.9226 0.2730 -0.2724 --------------------------------------------------------------------------------- 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 ----2011.5103 -1.4098 -0.0005 -0.0003 0.0004 6.5471 Low frequencies --- 9.6174 81.7916 84.0522 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 46.4246983 124.1605389 14.0362762 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 -- -2011.5103 81.7778 84.0293 Red. masses -- 1.1144 3.8935 2.9479 Frc consts -- 2.6567 0.0153 0.0123 IR Inten -- 1227.0562 7.8979 1.1586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.01 0.15 0.05 -0.08 0.16 2 1 0.00 -0.01 -0.01 0.13 0.02 0.19 0.16 -0.16 0.15 3 1 0.01 0.00 0.00 -0.05 0.03 0.06 0.02 -0.07 0.18 4 1 -0.01 0.01 0.00 -0.04 -0.11 0.22 -0.01 -0.09 0.27 5 6 -0.01 -0.04 0.05 0.00 0.00 0.12 0.01 0.01 0.02 6 1 0.71 0.53 -0.46 -0.07 -0.04 0.08 -0.10 0.06 0.03 7 6 0.00 0.01 -0.01 0.01 0.02 0.06 0.03 0.04 -0.07 8 1 -0.03 -0.01 0.00 0.07 0.12 0.04 0.08 0.08 -0.08 9 6 0.00 0.00 0.00 -0.03 -0.03 0.12 0.03 0.03 -0.05 10 1 0.01 0.00 0.00 -0.16 -0.19 0.14 0.21 0.15 -0.08 11 1 0.00 0.00 0.00 0.05 0.01 0.30 -0.10 0.02 -0.21 12 6 0.00 0.00 0.00 0.02 0.06 -0.09 -0.02 -0.11 0.22 13 1 0.00 0.00 0.00 0.16 0.25 -0.12 -0.22 -0.29 0.26 14 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.08 0.19 15 1 -0.01 0.00 0.00 -0.06 0.00 -0.31 0.11 -0.07 0.45 16 8 0.00 0.01 -0.01 -0.01 0.00 0.13 0.02 0.02 -0.05 17 8 0.00 0.00 0.00 0.07 0.10 -0.29 0.02 0.02 -0.02 18 1 0.00 -0.01 0.00 0.32 0.21 -0.34 0.01 0.17 -0.07 19 8 0.01 -0.01 0.02 0.00 -0.02 -0.07 0.00 0.03 -0.14 20 8 -0.05 -0.02 -0.01 -0.08 -0.12 -0.04 -0.13 0.03 -0.08 4 5 6 A A A Frequencies -- 131.7979 151.5694 168.7789 Red. masses -- 2.6081 3.6571 1.1213 Frc consts -- 0.0267 0.0495 0.0188 IR Inten -- 7.4581 1.6675 120.1897 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.10 0.12 0.01 -0.01 0.00 -0.03 0.03 2 1 0.10 0.30 0.01 0.12 0.06 0.01 0.00 -0.06 0.01 3 1 -0.03 0.17 -0.33 0.22 -0.03 -0.06 -0.02 -0.03 0.05 4 1 -0.02 -0.05 -0.09 0.12 0.09 0.02 -0.01 -0.03 0.03 5 6 0.01 -0.02 0.03 0.00 -0.10 -0.02 0.00 0.00 0.00 6 1 0.01 -0.08 -0.01 0.00 -0.12 -0.04 -0.02 0.01 0.01 7 6 0.01 -0.01 0.00 0.00 -0.12 -0.03 0.00 0.00 0.00 8 1 0.05 -0.06 0.00 -0.01 -0.16 -0.03 0.00 0.01 0.00 9 6 0.00 0.04 -0.12 0.15 0.00 -0.07 0.00 0.00 0.01 10 1 0.07 0.23 -0.14 0.25 0.09 -0.09 0.00 -0.02 0.01 11 1 -0.07 0.00 -0.31 0.23 -0.09 -0.20 0.00 0.00 0.03 12 6 -0.02 -0.10 0.00 0.11 0.20 0.08 0.00 0.00 0.00 13 1 -0.09 -0.42 0.01 0.00 0.06 0.10 0.00 0.03 0.00 14 1 -0.02 -0.01 -0.21 0.31 0.37 0.00 0.00 -0.01 0.03 15 1 0.05 -0.01 0.28 -0.02 0.35 0.28 0.00 -0.01 -0.03 16 8 0.00 -0.05 0.21 -0.14 -0.05 0.03 0.01 0.01 -0.02 17 8 0.05 -0.03 -0.09 -0.14 0.16 -0.02 0.00 0.07 -0.03 18 1 0.24 -0.26 -0.01 -0.16 0.10 0.00 -0.04 -0.94 0.32 19 8 -0.04 0.03 0.04 -0.06 -0.07 0.02 0.01 0.00 -0.01 20 8 -0.05 0.05 0.04 -0.02 -0.08 0.01 -0.01 0.00 0.00 7 8 9 A A A Frequencies -- 205.7090 215.8947 265.0203 Red. masses -- 1.1448 1.5673 2.2001 Frc consts -- 0.0285 0.0430 0.0910 IR Inten -- 0.2417 3.6237 0.6435 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.04 0.02 -0.05 0.03 0.02 -0.07 2 1 0.51 0.25 0.20 -0.22 -0.06 -0.13 0.06 0.12 -0.02 3 1 -0.14 0.18 -0.42 0.18 -0.09 0.13 0.02 0.04 -0.18 4 1 -0.15 -0.36 0.28 0.15 0.24 -0.20 0.02 -0.04 -0.06 5 6 -0.01 0.00 -0.03 0.02 -0.04 -0.01 0.02 -0.03 -0.02 6 1 0.01 0.02 -0.02 -0.03 -0.03 0.00 -0.06 -0.01 0.03 7 6 -0.01 -0.02 -0.02 0.02 -0.02 -0.03 0.02 -0.01 0.01 8 1 -0.03 -0.04 -0.02 0.02 -0.03 -0.03 -0.01 0.08 0.01 9 6 0.00 -0.02 0.00 0.04 -0.03 0.00 0.02 -0.09 0.16 10 1 0.01 -0.06 0.00 0.05 -0.08 0.00 -0.08 -0.30 0.18 11 1 0.00 -0.01 0.03 0.02 -0.01 0.04 0.06 -0.03 0.36 12 6 -0.01 0.01 0.02 0.04 -0.04 0.02 0.06 -0.03 -0.02 13 1 -0.03 0.25 0.02 -0.01 0.43 0.03 0.23 -0.42 -0.04 14 1 -0.02 -0.10 0.22 -0.04 -0.29 0.44 0.10 0.19 -0.43 15 1 0.03 -0.09 -0.17 0.16 -0.28 -0.36 -0.12 0.17 0.25 16 8 -0.01 0.00 -0.03 -0.01 -0.04 0.04 0.00 -0.01 -0.06 17 8 -0.02 -0.03 0.00 0.00 0.02 -0.01 -0.01 0.02 0.01 18 1 -0.03 -0.02 0.00 0.02 0.04 -0.02 -0.07 0.03 0.01 19 8 0.00 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.02 -0.04 20 8 0.00 0.05 0.02 -0.10 0.11 0.03 -0.14 0.13 0.03 10 11 12 A A A Frequencies -- 279.2228 324.4639 364.0078 Red. masses -- 3.4169 3.0212 4.1946 Frc consts -- 0.1570 0.1874 0.3275 IR Inten -- 0.3374 1.1001 2.1526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.06 0.25 0.09 0.07 -0.09 0.21 0.05 2 1 0.05 -0.01 0.01 0.22 0.04 0.03 -0.23 0.39 0.10 3 1 -0.26 0.01 -0.21 0.56 -0.08 0.13 -0.04 0.20 -0.06 4 1 -0.13 -0.36 -0.04 0.25 0.45 0.19 -0.03 0.22 -0.09 5 6 0.03 -0.07 0.01 -0.01 -0.02 -0.06 -0.07 0.09 0.13 6 1 0.03 -0.11 -0.01 0.02 -0.05 -0.09 -0.18 0.06 0.22 7 6 0.05 0.08 0.07 -0.05 0.04 0.02 0.02 -0.04 0.07 8 1 0.03 0.12 0.07 -0.12 0.05 0.03 0.09 -0.04 0.06 9 6 0.10 0.11 0.05 -0.03 0.04 0.07 0.13 0.03 -0.03 10 1 0.07 0.15 0.06 -0.08 -0.03 0.08 0.19 0.20 -0.04 11 1 0.03 0.12 0.01 -0.06 0.08 0.13 0.16 -0.06 -0.21 12 6 0.15 -0.16 -0.05 -0.01 -0.05 -0.02 0.17 -0.04 -0.01 13 1 0.26 -0.16 -0.07 0.07 -0.12 -0.03 0.19 0.01 -0.01 14 1 -0.10 -0.31 -0.07 -0.10 -0.06 -0.11 0.07 -0.13 0.04 15 1 0.33 -0.29 -0.14 0.01 -0.05 0.00 0.27 -0.12 -0.08 16 8 -0.03 -0.04 -0.05 0.00 -0.02 -0.08 -0.02 0.13 -0.15 17 8 -0.05 0.14 0.04 -0.01 -0.11 -0.04 -0.05 -0.16 -0.04 18 1 -0.15 0.16 0.03 -0.01 -0.17 -0.02 -0.04 -0.18 -0.03 19 8 -0.13 0.14 0.04 -0.17 0.10 0.06 0.04 -0.08 -0.01 20 8 0.01 -0.09 -0.02 0.02 -0.06 -0.02 -0.12 -0.11 0.05 13 14 15 A A A Frequencies -- 368.1481 474.5772 557.7288 Red. masses -- 5.6628 4.6418 2.8590 Frc consts -- 0.4522 0.6160 0.5240 IR Inten -- 3.7806 1.4165 4.9224 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.09 -0.10 0.04 0.05 -0.02 0.03 0.03 2 1 0.00 0.33 0.03 -0.02 -0.13 -0.02 -0.23 0.23 0.08 3 1 0.09 0.07 -0.33 -0.22 0.08 0.17 -0.07 0.07 -0.08 4 1 0.09 -0.02 -0.19 -0.13 -0.03 0.10 0.07 -0.07 -0.21 5 6 0.10 -0.07 0.10 -0.05 0.14 -0.08 0.07 -0.05 0.18 6 1 -0.16 -0.16 0.16 -0.04 0.14 -0.14 0.04 -0.03 0.13 7 6 -0.02 -0.05 0.09 -0.07 -0.11 -0.16 0.18 0.02 -0.06 8 1 0.08 -0.09 0.07 -0.13 -0.25 -0.14 0.43 -0.03 -0.09 9 6 -0.11 -0.01 -0.07 0.09 -0.20 -0.05 -0.01 -0.14 -0.08 10 1 -0.11 0.15 -0.07 0.13 -0.51 -0.04 -0.10 -0.43 -0.05 11 1 -0.11 -0.06 -0.18 0.16 -0.13 0.19 -0.05 0.02 0.25 12 6 -0.17 0.06 0.00 0.11 -0.05 0.02 -0.06 0.01 0.01 13 1 -0.27 0.18 0.02 0.07 -0.05 0.02 -0.25 0.06 0.04 14 1 -0.06 0.06 0.14 0.22 0.03 0.01 0.19 0.12 0.11 15 1 -0.20 0.06 -0.03 0.02 0.02 0.06 -0.19 0.11 0.10 16 8 0.22 -0.02 -0.18 0.09 0.15 0.07 -0.04 -0.02 -0.05 17 8 0.21 0.19 0.09 0.14 0.05 0.04 -0.08 -0.04 -0.03 18 1 -0.05 0.15 0.11 0.17 0.07 0.03 -0.06 -0.07 -0.02 19 8 -0.10 -0.04 0.04 -0.26 0.01 0.08 -0.05 0.16 0.01 20 8 -0.18 -0.15 0.06 0.03 -0.02 -0.04 0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 635.6546 704.6663 792.3583 Red. masses -- 4.7054 2.9725 1.8658 Frc consts -- 1.1202 0.8696 0.6902 IR Inten -- 10.6731 4.7106 3.8844 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.13 -0.14 -0.06 0.05 0.02 0.05 -0.04 -0.01 2 1 0.21 -0.50 -0.31 0.05 0.06 0.05 -0.11 0.05 0.01 3 1 -0.19 -0.01 0.16 0.11 -0.03 -0.02 -0.04 0.01 -0.06 4 1 0.09 -0.37 -0.14 -0.11 0.23 0.19 0.12 -0.16 -0.21 5 6 0.16 0.14 -0.14 -0.11 0.00 -0.10 0.04 -0.02 0.08 6 1 -0.06 -0.07 0.01 -0.09 0.04 0.03 -0.03 0.03 0.04 7 6 0.12 0.02 0.03 0.00 0.10 -0.16 -0.02 -0.03 -0.05 8 1 0.07 -0.08 0.04 -0.07 -0.12 -0.14 0.05 -0.08 -0.05 9 6 -0.01 -0.02 -0.02 0.01 0.06 -0.07 0.00 0.15 -0.02 10 1 -0.07 -0.07 -0.01 -0.11 -0.51 -0.03 -0.24 -0.27 0.03 11 1 -0.07 0.05 0.07 0.08 0.25 0.46 0.22 0.23 0.41 12 6 -0.05 0.01 0.00 0.02 0.01 0.00 -0.01 0.04 -0.01 13 1 -0.13 0.04 0.01 -0.17 -0.12 0.03 -0.22 -0.20 0.02 14 1 0.05 0.05 0.04 -0.04 -0.05 0.04 -0.29 -0.15 0.03 15 1 -0.10 0.04 0.03 0.22 -0.02 0.15 0.42 -0.09 0.18 16 8 -0.06 0.22 0.06 0.02 -0.11 0.00 -0.01 0.07 0.00 17 8 -0.08 -0.08 -0.02 0.02 0.04 0.01 0.00 -0.01 0.00 18 1 0.10 -0.02 -0.04 -0.06 0.02 0.01 0.04 -0.01 0.00 19 8 0.04 0.06 0.06 0.14 0.06 0.04 -0.05 -0.12 0.00 20 8 -0.17 -0.16 0.11 -0.06 -0.12 0.14 0.03 0.03 -0.02 19 20 21 A A A Frequencies -- 878.5501 914.3851 942.7083 Red. masses -- 1.6531 2.7985 2.4822 Frc consts -- 0.7518 1.3786 1.2997 IR Inten -- 4.7697 15.2402 2.2936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.01 -0.06 0.16 0.05 0.04 0.08 0.06 2 1 0.17 -0.16 -0.07 0.05 -0.22 -0.11 -0.18 -0.05 -0.04 3 1 -0.02 0.02 0.14 -0.35 0.27 0.39 -0.35 0.26 0.21 4 1 -0.14 0.11 0.23 -0.16 -0.05 0.17 0.11 -0.30 -0.22 5 6 0.00 0.02 -0.06 0.10 0.04 -0.09 0.11 0.03 0.01 6 1 0.11 -0.13 -0.09 0.14 -0.13 -0.15 -0.06 0.01 0.03 7 6 0.03 -0.02 0.18 0.18 -0.01 -0.05 -0.14 -0.11 0.00 8 1 0.07 0.07 0.17 0.29 0.00 -0.07 -0.40 -0.34 0.05 9 6 0.01 -0.03 -0.06 0.04 0.08 0.05 0.01 -0.01 0.00 10 1 -0.40 -0.04 0.00 0.17 0.07 0.04 0.07 -0.07 0.00 11 1 0.25 -0.07 0.12 -0.12 0.14 0.03 0.21 -0.11 -0.01 12 6 0.03 0.00 -0.06 -0.10 0.02 0.02 -0.02 0.03 0.01 13 1 -0.48 -0.05 0.03 0.15 0.00 -0.02 0.04 -0.10 0.00 14 1 0.21 -0.04 0.25 -0.27 0.00 -0.15 -0.25 -0.08 -0.06 15 1 0.23 0.03 0.24 -0.14 -0.03 -0.12 0.14 -0.06 -0.01 16 8 0.01 -0.04 -0.01 0.06 -0.11 -0.01 0.03 -0.08 -0.01 17 8 0.00 0.00 0.00 -0.06 0.00 -0.01 -0.05 0.00 -0.01 18 1 -0.04 0.00 0.00 -0.10 0.00 -0.01 -0.06 0.00 -0.01 19 8 0.00 0.00 0.00 -0.08 -0.12 0.02 0.10 0.13 0.06 20 8 -0.02 0.03 -0.06 -0.01 0.01 0.02 -0.04 -0.01 -0.10 22 23 24 A A A Frequencies -- 980.7473 1004.0544 1012.2477 Red. masses -- 2.8074 4.0236 3.3729 Frc consts -- 1.5910 2.3899 2.0362 IR Inten -- 30.5938 11.2575 11.9591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.03 -0.02 -0.03 -0.01 -0.05 -0.09 -0.03 2 1 0.15 0.03 0.04 0.02 0.06 0.04 0.08 0.17 0.11 3 1 0.25 -0.19 -0.12 0.14 -0.10 -0.13 0.35 -0.25 -0.28 4 1 -0.15 0.28 0.25 -0.01 0.09 0.02 -0.04 0.27 0.09 5 6 -0.06 -0.05 -0.02 -0.01 0.00 0.02 -0.03 0.04 -0.01 6 1 -0.01 -0.18 0.03 -0.23 -0.09 0.11 -0.06 0.17 0.05 7 6 0.11 -0.10 0.03 0.05 0.11 -0.04 0.01 -0.02 0.03 8 1 0.20 -0.29 0.03 -0.11 -0.22 0.01 0.00 0.03 0.03 9 6 0.10 0.02 0.03 -0.08 0.05 -0.04 0.09 -0.05 0.02 10 1 0.25 -0.07 0.02 -0.08 -0.04 -0.03 0.18 -0.02 0.01 11 1 0.19 -0.01 0.06 -0.43 0.28 0.11 0.36 -0.21 -0.07 12 6 -0.14 0.04 0.01 0.10 -0.06 0.02 -0.10 0.04 -0.02 13 1 0.08 -0.10 -0.02 0.14 0.17 0.02 -0.08 -0.12 -0.02 14 1 -0.48 -0.08 -0.17 0.42 0.14 0.04 -0.36 -0.10 -0.07 15 1 -0.01 -0.08 -0.11 -0.23 0.08 -0.02 0.10 -0.07 -0.02 16 8 -0.12 0.07 -0.01 0.11 0.01 0.02 0.26 0.04 0.06 17 8 0.12 -0.01 0.02 -0.10 0.00 -0.01 -0.23 0.01 -0.03 18 1 0.05 -0.01 0.02 0.03 0.02 -0.03 0.07 0.03 -0.05 19 8 0.06 0.05 0.09 0.06 -0.12 0.26 -0.02 0.02 -0.03 20 8 -0.04 0.01 -0.13 -0.07 0.02 -0.24 0.01 0.00 0.02 25 26 27 A A A Frequencies -- 1058.5689 1093.7553 1124.3720 Red. masses -- 1.8297 2.5744 2.0317 Frc consts -- 1.2080 1.8146 1.5133 IR Inten -- 4.2330 25.7675 10.4682 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.10 0.06 0.04 -0.09 0.02 -0.03 0.05 2 1 -0.35 0.32 0.19 0.22 -0.34 -0.23 -0.19 0.18 0.11 3 1 -0.08 0.07 -0.18 -0.07 0.06 0.22 -0.03 0.03 -0.13 4 1 0.17 -0.06 -0.27 -0.05 -0.16 0.08 0.12 -0.02 -0.17 5 6 0.00 -0.01 -0.11 -0.04 0.00 0.14 0.00 0.05 -0.08 6 1 -0.07 0.15 -0.04 -0.11 -0.08 0.11 -0.04 0.08 -0.03 7 6 0.05 0.02 -0.01 -0.09 0.21 -0.03 0.08 0.10 -0.03 8 1 -0.34 0.15 0.03 -0.10 0.39 -0.03 0.15 0.28 -0.04 9 6 0.14 0.02 0.07 0.14 -0.08 -0.01 -0.11 -0.13 0.01 10 1 -0.01 0.17 0.08 0.36 -0.13 -0.04 -0.07 0.15 -0.01 11 1 0.09 0.02 0.00 0.34 -0.20 -0.09 0.09 -0.32 -0.23 12 6 -0.09 -0.06 -0.08 -0.09 -0.01 -0.04 0.05 0.12 0.01 13 1 -0.42 0.08 -0.03 -0.19 -0.03 -0.03 0.08 -0.22 0.01 14 1 0.21 0.04 0.12 -0.06 -0.02 0.01 -0.35 -0.13 0.00 15 1 -0.23 0.08 0.08 -0.07 -0.01 -0.01 0.50 -0.09 0.05 16 8 -0.03 0.01 0.01 -0.03 -0.03 -0.02 -0.04 -0.04 0.00 17 8 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 18 1 0.02 0.01 0.00 -0.04 -0.01 0.01 -0.05 0.00 0.00 19 8 0.00 -0.02 0.02 0.01 -0.07 0.07 -0.01 -0.03 0.07 20 8 -0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.02 -0.01 -0.03 28 29 30 A A A Frequencies -- 1163.6435 1180.3342 1231.2514 Red. masses -- 2.1349 1.4260 2.2401 Frc consts -- 1.7032 1.1705 2.0008 IR Inten -- 12.0909 23.1930 14.9767 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.05 0.04 -0.01 -0.05 -0.11 -0.02 -0.02 2 1 -0.19 0.14 0.09 0.09 -0.11 -0.09 0.16 0.18 0.13 3 1 -0.04 0.04 -0.14 0.03 -0.01 0.00 0.14 -0.14 0.01 4 1 0.17 -0.09 -0.22 0.02 -0.07 -0.04 -0.14 0.36 0.21 5 6 -0.04 0.10 -0.07 -0.06 0.10 0.02 0.28 0.01 0.00 6 1 0.12 -0.02 -0.12 -0.35 0.80 0.25 -0.21 0.44 0.13 7 6 -0.04 0.06 0.18 0.04 -0.06 0.01 -0.02 0.06 0.02 8 1 0.24 -0.02 0.15 0.25 -0.09 -0.01 -0.51 0.08 0.08 9 6 0.04 0.01 -0.15 0.01 0.02 0.03 0.01 -0.02 -0.07 10 1 0.20 -0.47 -0.16 -0.08 0.09 0.04 -0.03 -0.13 -0.06 11 1 0.11 0.13 0.19 -0.01 0.03 0.02 0.02 0.02 0.04 12 6 -0.03 -0.03 0.08 -0.01 -0.01 -0.01 -0.01 0.00 0.03 13 1 0.36 0.06 0.02 -0.04 0.02 0.00 0.12 0.00 0.01 14 1 -0.06 0.08 -0.18 0.03 0.01 0.02 -0.05 0.02 -0.07 15 1 -0.22 -0.05 -0.19 -0.04 0.02 0.01 -0.02 -0.04 -0.07 16 8 -0.01 -0.04 0.00 -0.02 -0.08 0.00 -0.07 -0.02 0.00 17 8 0.01 0.00 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 18 1 -0.07 0.01 0.00 -0.11 0.00 0.00 0.01 -0.02 0.00 19 8 -0.01 -0.03 -0.02 -0.01 0.01 0.01 -0.03 -0.03 -0.02 20 8 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1268.5715 1302.8604 1314.7566 Red. masses -- 2.1687 1.4417 1.4379 Frc consts -- 2.0562 1.4419 1.4644 IR Inten -- 51.2363 4.7541 7.7474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 -0.02 0.01 0.02 0.00 0.02 0.01 2 1 0.11 0.15 0.12 -0.02 0.05 0.03 -0.07 0.03 0.00 3 1 0.18 -0.16 -0.15 -0.05 0.03 0.03 -0.10 0.07 0.07 4 1 0.05 0.19 -0.07 -0.02 0.06 0.03 -0.03 0.00 0.06 5 6 0.10 0.22 0.05 0.07 -0.08 -0.06 0.03 -0.12 -0.07 6 1 0.25 -0.35 -0.20 -0.08 0.11 0.03 -0.14 0.27 0.09 7 6 -0.11 -0.02 -0.05 -0.10 -0.03 -0.04 -0.06 0.03 0.07 8 1 0.44 -0.13 -0.11 0.61 0.40 -0.16 0.33 -0.13 0.03 9 6 0.00 0.03 0.09 -0.02 0.05 0.00 -0.02 -0.02 0.03 10 1 0.33 -0.02 0.05 -0.22 0.05 0.02 0.60 -0.23 -0.04 11 1 -0.09 0.00 -0.09 0.45 -0.18 -0.02 -0.37 0.11 -0.03 12 6 0.01 -0.02 -0.08 0.00 -0.05 0.03 0.01 0.03 -0.07 13 1 -0.24 0.01 -0.03 0.11 0.11 0.01 -0.17 -0.08 -0.04 14 1 0.13 -0.04 0.13 0.11 0.06 -0.05 0.03 -0.06 0.14 15 1 0.03 0.07 0.14 -0.16 0.00 -0.03 0.17 0.04 0.12 16 8 -0.03 -0.07 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 17 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 18 1 -0.19 -0.01 0.00 0.11 0.00 0.00 0.18 0.00 0.00 19 8 0.00 0.00 0.02 0.02 0.01 0.05 0.00 0.00 -0.01 20 8 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1360.3233 1407.6935 1412.6357 Red. masses -- 1.3161 1.2785 1.4228 Frc consts -- 1.4349 1.4927 1.6728 IR Inten -- 0.4857 15.7512 3.3844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.08 -0.08 -0.08 0.03 -0.03 -0.04 2 1 0.04 -0.04 -0.01 -0.24 0.45 0.13 -0.12 0.14 0.03 3 1 0.04 -0.02 -0.03 -0.43 0.13 0.36 -0.15 0.05 0.11 4 1 0.01 -0.01 -0.04 -0.10 0.27 0.40 -0.06 0.09 0.19 5 6 0.00 0.01 0.00 -0.02 0.01 0.01 -0.03 0.01 0.02 6 1 0.02 -0.02 0.00 0.01 -0.03 -0.01 0.02 0.00 0.05 7 6 -0.05 -0.09 0.00 -0.03 0.02 -0.01 0.07 -0.10 0.00 8 1 0.04 0.66 -0.04 0.10 -0.16 -0.01 -0.27 0.53 0.01 9 6 0.10 -0.04 -0.04 0.05 -0.03 0.00 -0.11 0.07 0.00 10 1 -0.17 -0.01 -0.01 -0.19 0.12 0.03 0.45 -0.29 -0.07 11 1 -0.57 0.30 0.05 -0.09 0.04 0.01 0.18 -0.07 -0.03 12 6 0.01 0.04 0.01 0.01 0.01 0.01 0.01 -0.02 -0.02 13 1 -0.09 -0.10 0.02 -0.06 -0.04 0.02 0.00 0.11 -0.02 14 1 -0.18 -0.05 -0.04 -0.09 -0.03 -0.03 0.09 0.01 0.01 15 1 0.01 0.00 -0.09 -0.07 0.01 -0.06 0.03 0.03 0.12 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 18 1 -0.04 0.00 0.00 0.02 0.00 0.00 -0.35 0.00 -0.02 19 8 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.02 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1422.5330 1426.9267 1482.9516 Red. masses -- 1.2594 1.2275 1.0513 Frc consts -- 1.5016 1.4726 1.3622 IR Inten -- 0.1720 79.9500 5.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.03 2 1 0.02 -0.04 -0.01 0.02 0.04 0.01 0.39 0.40 0.24 3 1 0.03 0.00 -0.03 -0.04 0.01 0.04 0.15 -0.19 0.61 4 1 0.01 -0.02 -0.03 0.01 0.04 0.01 0.08 -0.26 -0.34 5 6 0.00 0.01 0.00 -0.02 0.06 0.02 -0.03 -0.01 -0.02 6 1 0.00 0.01 0.01 0.05 -0.03 -0.01 0.00 0.00 -0.02 7 6 0.02 0.00 0.00 0.03 -0.04 0.00 0.01 0.00 0.01 8 1 -0.03 0.00 0.01 -0.11 0.18 0.00 0.00 0.02 0.01 9 6 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 10 1 0.11 -0.07 -0.02 0.09 -0.04 -0.01 0.04 0.03 -0.01 11 1 0.10 -0.07 -0.03 0.02 0.01 0.02 0.02 0.01 0.05 12 6 0.14 -0.01 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.52 0.02 0.11 0.12 0.03 -0.03 -0.01 -0.02 0.00 14 1 -0.43 -0.23 -0.20 0.12 0.06 0.04 0.00 0.00 0.01 15 1 -0.50 0.21 -0.17 0.13 -0.04 0.07 -0.01 0.00 -0.02 16 8 -0.01 -0.01 -0.01 -0.03 -0.05 -0.05 0.00 0.00 0.00 17 8 -0.01 0.00 0.01 -0.03 0.02 0.04 0.00 0.00 0.00 18 1 0.23 0.00 0.01 0.93 -0.01 0.05 -0.03 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 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 40 41 42 A A A Frequencies -- 1488.0952 1494.7191 1504.4340 Red. masses -- 1.0758 1.0490 1.0418 Frc consts -- 1.4036 1.3809 1.3892 IR Inten -- 2.4669 5.3067 8.7303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 0.00 0.00 2 1 0.00 -0.04 -0.01 0.48 -0.12 0.05 0.01 0.00 0.00 3 1 -0.04 0.03 -0.05 -0.45 0.22 -0.07 0.00 0.00 0.00 4 1 0.01 0.06 0.00 0.27 0.54 -0.35 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.03 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 0.05 -0.01 -0.02 0.00 0.01 0.03 -0.03 0.00 9 6 -0.04 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.03 0.01 10 1 0.32 0.58 -0.09 -0.01 -0.04 0.00 0.07 0.11 0.00 11 1 0.17 0.17 0.64 -0.01 -0.01 -0.04 -0.05 0.03 0.10 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 13 1 -0.03 -0.18 0.00 0.01 0.01 0.00 -0.30 0.51 0.06 14 1 0.07 0.00 0.09 -0.01 -0.01 0.00 -0.02 0.27 -0.61 15 1 -0.06 -0.03 -0.14 0.00 0.01 0.02 0.36 -0.18 0.06 16 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.0914 1782.5907 3044.7934 Red. masses -- 1.0556 1.0413 1.0456 Frc consts -- 1.4240 1.9496 5.7115 IR Inten -- 7.3492 15.5048 9.5862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 2 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.13 -0.37 0.76 3 1 0.01 0.00 0.00 0.01 0.00 0.00 0.18 0.33 0.04 4 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.28 0.06 -0.15 5 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.57 -0.01 0.82 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.01 8 1 0.00 0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.11 9 6 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.14 -0.03 -0.01 0.01 0.00 0.00 0.00 0.02 11 1 -0.02 0.05 0.13 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.30 0.43 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.33 -0.27 0.08 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.08 0.31 0.61 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3050.0276 3054.9003 3073.9569 Red. masses -- 1.0383 1.0841 1.0612 Frc consts -- 5.6910 5.9609 5.9082 IR Inten -- 26.3697 21.7689 11.9253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.02 -0.04 0.09 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.04 0.01 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.00 0.00 0.00 8 1 -0.01 0.00 -0.08 0.13 0.05 0.97 0.01 0.00 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.06 -0.03 10 1 0.00 0.00 -0.02 -0.02 0.00 -0.14 0.07 0.00 0.61 11 1 0.00 0.01 -0.01 0.01 0.02 -0.01 0.30 0.65 -0.30 12 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.10 0.00 0.72 0.01 0.00 0.06 0.00 0.00 -0.03 14 1 0.23 -0.39 -0.20 0.02 -0.03 -0.01 0.05 -0.08 -0.04 15 1 0.18 0.39 -0.18 0.01 0.02 -0.01 -0.02 -0.03 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3111.1423 3127.6821 3136.0599 Red. masses -- 1.1000 1.1016 1.0899 Frc consts -- 6.2733 6.3492 6.3157 IR Inten -- 4.3363 31.6409 5.2726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.04 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.20 -0.43 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.61 0.10 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.46 0.07 -0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 0.01 0.09 0.01 0.01 0.08 0.00 0.00 0.00 9 6 0.01 0.03 -0.06 0.00 0.02 -0.06 0.00 0.00 0.00 10 1 0.06 0.02 0.51 0.07 0.02 0.54 0.00 0.00 0.00 11 1 -0.18 -0.39 0.16 -0.13 -0.29 0.12 0.00 0.00 0.00 12 6 -0.02 -0.01 0.06 0.02 -0.04 -0.06 0.00 0.00 0.00 13 1 -0.07 0.00 -0.45 0.07 -0.01 0.45 0.00 0.00 0.00 14 1 0.17 -0.29 -0.13 -0.29 0.47 0.22 0.01 -0.01 -0.01 15 1 0.16 0.35 -0.15 -0.01 -0.04 0.00 -0.01 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3140.3537 3172.5615 3829.5809 Red. masses -- 1.1028 1.1028 1.0684 Frc consts -- 6.4079 6.5396 9.2316 IR Inten -- 19.3884 2.6769 64.5183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.03 -0.04 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 3 1 0.01 0.01 0.00 0.27 0.53 0.07 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.70 -0.14 0.34 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.10 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.02 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.25 0.39 0.20 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 0.64 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.33 -0.94 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 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 772.147561634.738991992.48458 X 0.99777 -0.06667 0.00073 Y 0.06656 0.99664 0.04774 Z -0.00391 -0.04759 0.99886 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11217 0.05298 0.04347 Rotational constants (GHZ): 2.33730 1.10399 0.90577 1 imaginary frequencies ignored. Zero-point vibrational energy 420566.7 (Joules/Mol) 100.51786 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.66 120.90 189.63 218.07 242.83 (Kelvin) 295.97 310.62 381.30 401.74 466.83 523.73 529.68 682.81 802.45 914.56 1013.86 1140.03 1264.04 1315.59 1356.35 1411.07 1444.61 1456.40 1523.04 1573.67 1617.72 1674.22 1698.24 1771.49 1825.19 1874.52 1891.64 1957.20 2025.35 2032.47 2046.71 2053.03 2133.63 2141.03 2150.56 2164.54 2177.00 2564.75 4380.77 4388.30 4395.31 4422.73 4476.23 4500.03 4512.09 4518.26 4564.60 5509.91 Zero-point correction= 0.160185 (Hartree/Particle) Thermal correction to Energy= 0.170815 Thermal correction to Enthalpy= 0.171759 Thermal correction to Gibbs Free Energy= 0.123729 Sum of electronic and zero-point Energies= -497.649552 Sum of electronic and thermal Energies= -497.638923 Sum of electronic and thermal Enthalpies= -497.637979 Sum of electronic and thermal Free Energies= -497.686009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.188 37.731 101.088 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.310 Vibrational 105.410 31.769 29.787 Vibration 1 0.600 1.962 3.848 Vibration 2 0.601 1.960 3.794 Vibration 3 0.612 1.922 2.920 Vibration 4 0.619 1.901 2.652 Vibration 5 0.625 1.881 2.449 Vibration 6 0.640 1.832 2.081 Vibration 7 0.645 1.817 1.993 Vibration 8 0.671 1.737 1.628 Vibration 9 0.680 1.712 1.538 Vibration 10 0.709 1.627 1.288 Vibration 11 0.738 1.546 1.105 Vibration 12 0.741 1.538 1.087 Vibration 13 0.831 1.306 0.725 Vibration 14 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.122712D-56 -56.911112 -131.042678 Total V=0 0.587356D+17 16.768901 38.611823 Vib (Bot) 0.175173D-70 -70.756533 -162.922939 Vib (Bot) 1 0.251763D+01 0.400992 0.923318 Vib (Bot) 2 0.244929D+01 0.389040 0.895797 Vib (Bot) 3 0.154610D+01 0.189238 0.435737 Vib (Bot) 4 0.133719D+01 0.126192 0.290569 Vib (Bot) 5 0.119450D+01 0.077185 0.177726 Vib (Bot) 6 0.967166D+00 -0.014499 -0.033385 Vib (Bot) 7 0.917769D+00 -0.037267 -0.085810 Vib (Bot) 8 0.731070D+00 -0.136041 -0.313246 Vib (Bot) 9 0.688843D+00 -0.161880 -0.372742 Vib (Bot) 10 0.577810D+00 -0.238215 -0.548510 Vib (Bot) 11 0.502186D+00 -0.299135 -0.688784 Vib (Bot) 12 0.495151D+00 -0.305263 -0.702893 Vib (Bot) 13 0.354047D+00 -0.450940 -1.038327 Vib (Bot) 14 0.279286D+00 -0.553950 -1.275518 Vib (V=0) 0.838456D+03 2.923480 6.731562 Vib (V=0) 1 0.306680D+01 0.486685 1.120634 Vib (V=0) 2 0.299980D+01 0.477092 1.098546 Vib (V=0) 3 0.212494D+01 0.327347 0.753744 Vib (V=0) 4 0.192761D+01 0.285019 0.656281 Vib (V=0) 5 0.179492D+01 0.254046 0.584962 Vib (V=0) 6 0.158877D+01 0.201060 0.462957 Vib (V=0) 7 0.154513D+01 0.188965 0.435109 Vib (V=0) 8 0.138570D+01 0.141669 0.326205 Vib (V=0) 9 0.135118D+01 0.130713 0.300977 Vib (V=0) 10 0.126411D+01 0.101785 0.234368 Vib (V=0) 11 0.120865D+01 0.082302 0.189508 Vib (V=0) 12 0.120369D+01 0.080513 0.185389 Vib (V=0) 13 0.111266D+01 0.046361 0.106751 Vib (V=0) 14 0.107271D+01 0.030484 0.070192 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.567699D+06 5.754118 13.249347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001923 -0.000004363 -0.000000002 2 1 -0.000000314 -0.000000514 0.000000379 3 1 -0.000000849 -0.000001431 0.000001179 4 1 -0.000000628 -0.000002471 -0.000003370 5 6 0.000008586 0.000024222 0.000003196 6 1 -0.000002936 -0.000005011 0.000000328 7 6 -0.000003297 -0.000002786 0.000001842 8 1 -0.000001521 -0.000001422 0.000000275 9 6 0.000001252 0.000002288 -0.000000270 10 1 -0.000000620 -0.000000414 -0.000000876 11 1 0.000001235 0.000000137 0.000000838 12 6 0.000000107 0.000000125 -0.000001156 13 1 -0.000000411 0.000000266 -0.000000045 14 1 0.000000458 0.000000279 0.000000410 15 1 0.000000131 0.000000359 0.000000111 16 8 -0.000037802 -0.000012720 -0.000017885 17 8 0.000023618 0.000003434 0.000006052 18 1 0.000010601 0.000000629 0.000008195 19 8 0.000006540 -0.000001117 0.000005315 20 8 -0.000002226 0.000000511 -0.000004517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037802 RMS 0.000007728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035911 RMS 0.000004580 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 --- -0.09632 0.00195 0.00212 0.00291 0.00313 Eigenvalues --- 0.00465 0.00688 0.01538 0.02824 0.03387 Eigenvalues --- 0.03496 0.03821 0.04045 0.04351 0.04485 Eigenvalues --- 0.04546 0.04602 0.05594 0.06493 0.06755 Eigenvalues --- 0.07185 0.10293 0.10882 0.11990 0.12265 Eigenvalues --- 0.12351 0.13239 0.14112 0.14566 0.15305 Eigenvalues --- 0.16106 0.17991 0.19210 0.20845 0.22756 Eigenvalues --- 0.25025 0.26906 0.27919 0.28944 0.30224 Eigenvalues --- 0.30851 0.32194 0.33506 0.33631 0.33763 Eigenvalues --- 0.33929 0.34239 0.34545 0.34854 0.34890 Eigenvalues --- 0.35448 0.35809 0.47744 0.52595 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.76121 -0.55293 -0.17148 0.09996 -0.08311 D5 A35 D2 D8 R7 1 0.07592 -0.07170 0.07102 0.06669 0.05448 Angle between quadratic step and forces= 78.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027820 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R2 2.05564 0.00000 0.00000 0.00000 0.00000 2.05563 R3 2.05214 0.00000 0.00000 0.00000 0.00000 2.05215 R4 2.83758 0.00000 0.00000 -0.00002 -0.00002 2.83756 R5 2.47728 0.00000 0.00000 -0.00002 -0.00002 2.47725 R6 2.91910 0.00000 0.00000 -0.00002 -0.00002 2.91909 R7 2.59734 0.00001 0.00000 0.00004 0.00004 2.59738 R8 2.42116 0.00000 0.00000 0.00000 0.00000 2.42116 R9 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R10 2.87289 0.00000 0.00000 0.00001 0.00001 2.87290 R11 2.68866 0.00000 0.00000 -0.00001 -0.00001 2.68865 R12 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R13 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R14 2.87757 0.00000 0.00000 0.00000 0.00000 2.87757 R15 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R16 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R17 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R18 2.68907 -0.00004 0.00000 -0.00010 -0.00010 2.68898 R19 1.82005 -0.00001 0.00000 -0.00002 -0.00002 1.82002 R20 2.64171 0.00000 0.00000 0.00003 0.00003 2.64175 A1 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A2 1.89364 0.00000 0.00000 0.00001 0.00001 1.89365 A3 1.91622 0.00000 0.00000 0.00002 0.00002 1.91624 A4 1.90647 0.00000 0.00000 0.00001 0.00001 1.90648 A5 1.89602 0.00000 0.00000 0.00001 0.00001 1.89603 A6 1.94851 -0.00001 0.00000 -0.00004 -0.00004 1.94847 A7 1.88672 0.00000 0.00000 0.00005 0.00005 1.88677 A8 2.02727 0.00001 0.00000 0.00008 0.00008 2.02734 A9 2.04445 -0.00001 0.00000 -0.00006 -0.00006 2.04440 A10 1.53871 0.00000 0.00000 0.00001 0.00001 1.53872 A11 1.98531 0.00000 0.00000 -0.00004 -0.00004 1.98527 A12 1.92029 0.00000 0.00000 -0.00002 -0.00002 1.92027 A13 2.30775 0.00000 0.00000 0.00000 0.00000 2.30774 A14 1.94344 0.00000 0.00000 0.00001 0.00001 1.94345 A15 2.00637 0.00000 0.00000 -0.00001 -0.00001 2.00636 A16 1.75995 0.00000 0.00000 0.00000 0.00000 1.75996 A17 1.92747 0.00000 0.00000 0.00000 0.00000 1.92746 A18 1.83403 0.00000 0.00000 0.00002 0.00002 1.83404 A19 1.97992 0.00000 0.00000 -0.00001 -0.00001 1.97991 A20 1.90310 0.00000 0.00000 0.00002 0.00002 1.90313 A21 1.89031 0.00000 0.00000 -0.00002 -0.00002 1.89029 A22 1.94842 0.00000 0.00000 0.00001 0.00001 1.94842 A23 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A24 1.92582 0.00000 0.00000 -0.00001 -0.00001 1.92581 A25 1.92507 0.00000 0.00000 -0.00001 -0.00001 1.92506 A26 1.94070 0.00000 0.00000 0.00000 0.00000 1.94069 A27 1.93138 0.00000 0.00000 0.00000 0.00000 1.93137 A28 1.93508 0.00000 0.00000 0.00000 0.00000 1.93508 A29 1.88205 0.00000 0.00000 0.00000 0.00000 1.88205 A30 1.88426 0.00000 0.00000 0.00000 0.00000 1.88425 A31 1.88838 0.00000 0.00000 0.00001 0.00001 1.88839 A32 1.93150 -0.00001 0.00000 0.00000 0.00000 1.93150 A33 1.75411 -0.00002 0.00000 -0.00010 -0.00010 1.75401 A34 1.82164 0.00000 0.00000 -0.00001 -0.00001 1.82163 A35 1.62341 0.00000 0.00000 0.00000 0.00000 1.62342 D1 -2.98877 0.00000 0.00000 -0.00019 -0.00019 -2.98896 D2 -1.29475 0.00000 0.00000 -0.00013 -0.00013 -1.29487 D3 1.02433 0.00000 0.00000 -0.00013 -0.00013 1.02420 D4 -0.90977 0.00000 0.00000 -0.00017 -0.00017 -0.90995 D5 0.78425 0.00000 0.00000 -0.00011 -0.00011 0.78414 D6 3.10332 0.00000 0.00000 -0.00011 -0.00011 3.10321 D7 1.19363 0.00000 0.00000 -0.00019 -0.00019 1.19344 D8 2.88765 0.00000 0.00000 -0.00012 -0.00012 2.88753 D9 -1.07646 0.00000 0.00000 -0.00013 -0.00013 -1.07659 D10 1.77013 0.00001 0.00000 0.00006 0.00006 1.77020 D11 -0.27133 0.00000 0.00000 -0.00003 -0.00003 -0.27135 D12 -2.21058 0.00000 0.00000 0.00000 0.00000 -2.21058 D13 0.63226 0.00000 0.00000 -0.00003 -0.00003 0.63222 D14 2.84084 0.00000 0.00000 -0.00004 -0.00004 2.84080 D15 -1.30604 0.00000 0.00000 -0.00006 -0.00006 -1.30610 D16 2.53994 0.00000 0.00000 0.00004 0.00004 2.53997 D17 -1.53467 0.00000 0.00000 0.00003 0.00003 -1.53464 D18 0.60164 0.00000 0.00000 0.00001 0.00001 0.60165 D19 -1.74211 0.00000 0.00000 -0.00001 -0.00001 -1.74212 D20 0.46647 0.00000 0.00000 -0.00001 -0.00001 0.46646 D21 2.60277 0.00000 0.00000 -0.00003 -0.00003 2.60274 D22 0.70598 0.00000 0.00000 -0.00037 -0.00037 0.70561 D23 -1.51706 0.00000 0.00000 -0.00035 -0.00035 -1.51741 D24 3.07196 0.00000 0.00000 -0.00034 -0.00034 3.07163 D25 -0.20665 0.00000 0.00000 0.00003 0.00003 -0.20662 D26 0.94046 0.00000 0.00000 -0.00036 -0.00036 0.94011 D27 -1.08766 0.00000 0.00000 -0.00036 -0.00036 -1.08803 D28 3.07279 0.00000 0.00000 -0.00034 -0.00034 3.07245 D29 -3.12598 0.00000 0.00000 -0.00036 -0.00036 -3.12634 D30 1.12908 0.00000 0.00000 -0.00036 -0.00036 1.12871 D31 -0.99365 0.00000 0.00000 -0.00035 -0.00035 -0.99400 D32 -1.07243 0.00000 0.00000 -0.00035 -0.00035 -1.07278 D33 -3.10056 0.00000 0.00000 -0.00035 -0.00035 -3.10091 D34 1.05990 0.00000 0.00000 -0.00033 -0.00033 1.05956 D35 -0.83345 0.00000 0.00000 0.00001 0.00001 -0.83344 D36 -2.85485 0.00000 0.00000 0.00000 0.00000 -2.85485 D37 1.32121 0.00000 0.00000 -0.00001 -0.00001 1.32120 D38 1.04542 0.00000 0.00000 -0.00015 -0.00015 1.04527 D39 3.13663 0.00000 0.00000 -0.00015 -0.00015 3.13648 D40 -1.05105 0.00000 0.00000 -0.00014 -0.00014 -1.05120 D41 -3.11855 0.00000 0.00000 -0.00012 -0.00012 -3.11867 D42 -1.02733 0.00000 0.00000 -0.00012 -0.00012 -1.02745 D43 1.06816 0.00000 0.00000 -0.00011 -0.00011 1.06805 D44 -1.05709 0.00000 0.00000 -0.00012 -0.00012 -1.05721 D45 1.03413 0.00000 0.00000 -0.00013 -0.00013 1.03401 D46 3.12963 0.00000 0.00000 -0.00012 -0.00012 3.12951 D47 2.03834 0.00000 0.00000 0.00132 0.00132 2.03966 D48 0.62083 0.00000 0.00000 -0.00002 -0.00002 0.62081 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-9.151274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5016 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3109 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5447 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3745 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2812 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5203 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4228 -DE/DX = 0.0 ! ! R12 R(9,10) 1.09 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0916 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(12,15) 1.089 -DE/DX = 0.0 ! ! R18 R(16,17) 1.423 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9631 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0062 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4975 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2328 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.634 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6414 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.101 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.1538 -DE/DX = 0.0 ! ! A9 A(1,5,16) 117.1385 -DE/DX = 0.0 ! ! A10 A(6,5,7) 88.1615 -DE/DX = 0.0 ! ! A11 A(6,5,16) 113.7497 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.0246 -DE/DX = 0.0 ! ! A13 A(5,6,20) 132.2241 -DE/DX = 0.0 ! ! A14 A(5,7,8) 111.351 -DE/DX = 0.0 ! ! A15 A(5,7,9) 114.9568 -DE/DX = 0.0 ! ! A16 A(5,7,19) 100.8377 -DE/DX = 0.0 ! ! A17 A(8,7,9) 110.4356 -DE/DX = 0.0 ! ! A18 A(8,7,19) 105.0821 -DE/DX = 0.0 ! ! A19 A(9,7,19) 113.4413 -DE/DX = 0.0 ! ! A20 A(7,9,10) 109.0397 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.3069 -DE/DX = 0.0 ! ! A22 A(7,9,12) 111.6361 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.0859 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.3411 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.2983 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.1937 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.6598 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8721 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8333 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9599 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1965 -DE/DX = 0.0 ! ! A32 A(5,16,17) 110.667 -DE/DX = 0.0 ! ! A33 A(16,17,18) 100.5033 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.3721 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.0148 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -171.2437 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -74.1836 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 58.6898 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -52.1261 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 44.934 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 177.8074 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 68.39 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 165.4501 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -61.6765 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 101.4212 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -15.5459 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -126.6567 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 36.2256 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 162.768 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -74.8309 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 145.5276 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -87.9299 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 34.4712 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -99.8157 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) 26.7267 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 149.1278 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 40.4497 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) -86.9209 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) 176.0105 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -11.8404 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 53.8846 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) -62.3186 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) 176.0581 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -179.1055 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 64.6913 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -56.932 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) -61.4459 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -177.6491 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 60.7275 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -47.753 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -163.5706 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 75.6998 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 59.8979 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 179.7158 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.221 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.6798 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.8619 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.2012 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.5665 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.2514 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.3146 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 116.7883 -DE/DX = 0.0 ! ! 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 2 days 18 hours 27 minutes 14.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 11:16:48 2017.