Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9105088/Gau-26939.inp" -scrdir="/scratch/9105088/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26981. 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 8-Mar-2018 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=c5t-oh-avtz-15-p058.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.16504 -1.13489 1.94078 6 -0.99895 -1.35192 1.26608 1 -0.92084 -2.4015 0.96234 1 -1.94012 -1.21699 1.80865 6 -0.96747 -0.46127 0.01903 6 0.38203 -0.54904 -0.73096 1 0.30877 0.08719 -1.6345 1 0.49429 -1.57526 -1.10231 6 1.61255 -0.18914 0.06082 6 2.96761 -0.5016 -0.48072 1 3.23814 0.15912 -1.32655 1 3.01688 -1.5344 -0.84322 1 3.73353 -0.36586 0.29128 6 -2.14389 -0.76509 -0.90953 1 -2.06856 -1.79052 -1.28952 1 -2.15928 -0.08027 -1.76173 1 -3.09004 -0.66502 -0.36705 8 -1.13379 0.87717 0.60045 8 -1.20009 1.8764 -0.45575 1 -0.291 2.23701 -0.43824 8 1.58857 1.00617 0.76366 1 0.69454 1.1119 1.14494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0947 estimate D2E/DX2 ! ! R4 R(2,5) 1.5328 estimate D2E/DX2 ! ! R5 R(5,6) 1.5464 estimate D2E/DX2 ! ! R6 R(5,14) 1.5292 estimate D2E/DX2 ! ! R7 R(5,18) 1.4687 estimate D2E/DX2 ! ! R8 R(6,7) 1.1075 estimate D2E/DX2 ! ! R9 R(6,8) 1.0971 estimate D2E/DX2 ! ! R10 R(6,9) 1.5069 estimate D2E/DX2 ! ! R11 R(9,10) 1.4923 estimate D2E/DX2 ! ! R12 R(9,21) 1.3868 estimate D2E/DX2 ! ! R13 R(10,11) 1.1069 estimate D2E/DX2 ! ! R14 R(10,12) 1.0957 estimate D2E/DX2 ! ! R15 R(10,13) 1.0959 estimate D2E/DX2 ! ! R16 R(14,15) 1.0962 estimate D2E/DX2 ! ! R17 R(14,16) 1.0934 estimate D2E/DX2 ! ! R18 R(14,17) 1.0952 estimate D2E/DX2 ! ! R19 R(18,19) 1.4555 estimate D2E/DX2 ! ! R20 R(19,20) 0.9782 estimate D2E/DX2 ! ! R21 R(21,22) 0.9777 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.8554 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9715 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.7588 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4712 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.2504 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4432 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.3044 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.2711 estimate D2E/DX2 ! ! A9 A(2,5,18) 101.8373 estimate D2E/DX2 ! ! A10 A(6,5,14) 111.4429 estimate D2E/DX2 ! ! A11 A(6,5,18) 110.0314 estimate D2E/DX2 ! ! A12 A(14,5,18) 109.531 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.7789 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.8511 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.3751 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.5445 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.2122 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.524 estimate D2E/DX2 ! ! A19 A(6,9,10) 120.054 estimate D2E/DX2 ! ! A20 A(6,9,21) 117.2597 estimate D2E/DX2 ! ! A21 A(10,9,21) 112.3379 estimate D2E/DX2 ! ! A22 A(9,10,11) 111.9775 estimate D2E/DX2 ! ! A23 A(9,10,12) 110.9926 estimate D2E/DX2 ! ! A24 A(9,10,13) 110.6736 estimate D2E/DX2 ! ! A25 A(11,10,12) 107.3887 estimate D2E/DX2 ! ! A26 A(11,10,13) 107.0709 estimate D2E/DX2 ! ! A27 A(12,10,13) 108.5647 estimate D2E/DX2 ! ! A28 A(5,14,15) 110.0892 estimate D2E/DX2 ! ! A29 A(5,14,16) 111.0797 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.2224 estimate D2E/DX2 ! ! A31 A(15,14,16) 108.4639 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.4541 estimate D2E/DX2 ! ! A33 A(16,14,17) 108.462 estimate D2E/DX2 ! ! A34 A(5,18,19) 110.092 estimate D2E/DX2 ! ! A35 A(18,19,20) 101.4066 estimate D2E/DX2 ! ! A36 A(9,21,22) 107.8588 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.7931 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -179.494 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -62.8691 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.4869 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 61.2261 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 177.8509 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.2827 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -58.0043 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 58.6205 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 177.7754 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 64.2642 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -57.8929 estimate D2E/DX2 ! ! D13 D(14,5,6,7) 52.156 estimate D2E/DX2 ! ! D14 D(14,5,6,8) -61.3551 estimate D2E/DX2 ! ! D15 D(14,5,6,9) 176.4878 estimate D2E/DX2 ! ! D16 D(18,5,6,7) -69.546 estimate D2E/DX2 ! ! D17 D(18,5,6,8) 176.9428 estimate D2E/DX2 ! ! D18 D(18,5,6,9) 54.7858 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -63.9204 estimate D2E/DX2 ! ! D20 D(2,5,14,16) 175.9217 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 55.6781 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 62.2694 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -57.8885 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -178.132 estimate D2E/DX2 ! ! D25 D(18,5,14,15) -175.7388 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 64.1033 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -56.1403 estimate D2E/DX2 ! ! D28 D(2,5,18,19) -177.0119 estimate D2E/DX2 ! ! D29 D(6,5,18,19) 63.7029 estimate D2E/DX2 ! ! D30 D(14,5,18,19) -59.1306 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 167.7466 estimate D2E/DX2 ! ! D32 D(5,6,9,21) -49.8722 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -69.1776 estimate D2E/DX2 ! ! D34 D(7,6,9,21) 73.2036 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 45.9435 estimate D2E/DX2 ! ! D36 D(8,6,9,21) -171.6752 estimate D2E/DX2 ! ! D37 D(6,9,10,11) 72.0924 estimate D2E/DX2 ! ! D38 D(6,9,10,12) -47.9101 estimate D2E/DX2 ! ! D39 D(6,9,10,13) -168.5255 estimate D2E/DX2 ! ! D40 D(21,9,10,11) -71.989 estimate D2E/DX2 ! ! D41 D(21,9,10,12) 168.0084 estimate D2E/DX2 ! ! D42 D(21,9,10,13) 47.393 estimate D2E/DX2 ! ! D43 D(6,9,21,22) 39.1162 estimate D2E/DX2 ! ! D44 D(10,9,21,22) -175.7178 estimate D2E/DX2 ! ! D45 D(5,18,19,20) -100.6329 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.165039 -1.134895 1.940781 2 6 0 -0.998950 -1.351924 1.266076 3 1 0 -0.920842 -2.401500 0.962338 4 1 0 -1.940120 -1.216994 1.808654 5 6 0 -0.967473 -0.461272 0.019031 6 6 0 0.382032 -0.549039 -0.730961 7 1 0 0.308769 0.087189 -1.634503 8 1 0 0.494293 -1.575263 -1.102305 9 6 0 1.612554 -0.189142 0.060815 10 6 0 2.967607 -0.501598 -0.480715 11 1 0 3.238136 0.159116 -1.326551 12 1 0 3.016879 -1.534403 -0.843216 13 1 0 3.733529 -0.365862 0.291280 14 6 0 -2.143891 -0.765091 -0.909533 15 1 0 -2.068562 -1.790523 -1.289520 16 1 0 -2.159282 -0.080268 -1.761727 17 1 0 -3.090037 -0.665022 -0.367047 18 8 0 -1.133789 0.877166 0.600446 19 8 0 -1.200093 1.876404 -0.455753 20 1 0 -0.291003 2.237012 -0.438243 21 8 0 1.588566 1.006169 0.763663 22 1 0 0.694540 1.111900 1.144941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094411 0.000000 3 H 1.769994 1.095430 0.000000 4 H 1.781884 1.094714 1.777142 0.000000 5 C 2.188788 1.532766 2.157890 2.172535 0.000000 6 C 2.789394 2.557321 2.827783 3.505453 1.546401 7 H 3.807970 3.492067 3.801197 4.314363 2.159578 8 H 3.144680 2.808716 2.635911 3.811615 2.152935 9 C 2.754734 3.102365 3.482150 4.090588 2.594675 10 C 4.009760 4.416776 4.562024 5.462489 3.966891 11 H 4.891986 5.192095 5.393780 6.207860 4.458993 12 H 4.246746 4.539746 4.417865 5.630719 4.215464 13 H 4.302453 4.931420 5.124189 5.934403 4.709845 14 C 3.489542 2.527556 2.770845 2.763020 1.529214 15 H 3.806323 2.804908 2.600273 3.153429 2.166013 16 H 4.335644 3.482969 3.787134 3.753372 2.176390 17 H 3.755325 2.740724 3.080264 2.522034 2.166991 18 O 2.604489 2.330255 3.305444 2.548616 1.468714 19 O 3.985302 3.664322 4.515465 3.904394 2.396719 20 H 4.128605 4.035635 4.886115 4.438276 2.819122 21 O 3.007473 3.536702 4.236603 4.299545 3.039933 22 H 2.533836 2.992158 3.871277 3.578505 2.550457 6 7 8 9 10 6 C 0.000000 7 H 1.107493 0.000000 8 H 1.097103 1.755392 0.000000 9 C 1.506857 2.156459 2.127131 0.000000 10 C 2.598090 2.957586 2.767022 1.492331 0.000000 11 H 3.002256 2.946387 3.253772 2.165314 1.106873 12 H 2.815309 3.254160 2.536185 2.144558 1.095683 13 H 3.508712 3.955108 3.727919 2.140766 1.095918 14 C 2.541427 2.695831 2.766506 3.922266 5.136217 15 H 2.803334 3.049019 2.578684 4.235380 5.261035 16 H 2.782176 2.476995 3.116297 4.190496 5.301274 17 H 3.493014 3.704612 3.770486 4.745934 6.060914 18 O 2.470712 2.774894 3.400650 2.995098 4.459972 19 O 2.908889 2.620574 3.899100 3.527649 4.798462 20 H 2.881101 2.532292 3.948558 3.123910 4.256798 21 O 2.471497 2.869426 3.367946 1.386845 2.392403 22 H 2.524953 2.987333 3.508712 1.926341 3.226913 11 12 13 14 15 11 H 0.000000 12 H 1.774986 0.000000 13 H 1.771551 1.779370 0.000000 14 C 5.476703 5.218217 6.012105 0.000000 15 H 5.653628 5.111408 6.180036 1.096164 0.000000 16 H 5.420222 5.454431 6.246729 1.093368 1.776565 17 H 6.453342 6.186840 6.861774 1.095216 1.777954 18 O 4.831422 5.012771 5.033040 2.448949 3.400344 19 O 4.837897 5.437516 5.470506 2.841508 3.859502 20 H 4.190652 5.032858 4.848094 3.559204 4.483908 21 O 2.794204 3.328159 2.589687 4.457374 5.040995 22 H 3.672322 4.043383 3.485394 3.975003 4.688858 16 17 18 19 20 16 H 0.000000 17 H 1.775774 0.000000 18 O 2.747395 2.672320 0.000000 19 O 2.540507 3.168375 1.455482 0.000000 20 H 3.257585 4.032550 1.907444 0.978156 0.000000 21 O 4.648043 5.095165 2.730293 3.165581 2.548006 22 H 4.244324 4.445963 1.922072 2.595443 2.177991 21 22 21 O 0.000000 22 H 0.977668 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.165039 -1.134895 1.940781 2 6 0 -0.998950 -1.351924 1.266076 3 1 0 -0.920842 -2.401500 0.962338 4 1 0 -1.940120 -1.216994 1.808654 5 6 0 -0.967473 -0.461272 0.019031 6 6 0 0.382032 -0.549039 -0.730961 7 1 0 0.308769 0.087189 -1.634503 8 1 0 0.494293 -1.575263 -1.102305 9 6 0 1.612554 -0.189142 0.060815 10 6 0 2.967607 -0.501598 -0.480715 11 1 0 3.238136 0.159116 -1.326551 12 1 0 3.016879 -1.534403 -0.843216 13 1 0 3.733529 -0.365862 0.291280 14 6 0 -2.143891 -0.765091 -0.909533 15 1 0 -2.068562 -1.790523 -1.289520 16 1 0 -2.159282 -0.080268 -1.761727 17 1 0 -3.090037 -0.665022 -0.367047 18 8 0 -1.133789 0.877166 0.600446 19 8 0 -1.200093 1.876404 -0.455753 20 1 0 -0.291003 2.237012 -0.438243 21 8 0 1.588566 1.006169 0.763663 22 1 0 0.694540 1.111900 1.144941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2537332 1.1570558 0.9994740 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2791515044 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.2645864018 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035377016 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32550 -19.31833 -19.27281 -10.36568 -10.33921 Alpha occ. eigenvalues -- -10.29868 -10.28878 -10.28274 -10.28087 -1.22858 Alpha occ. eigenvalues -- -1.14697 -1.02730 -0.90352 -0.85974 -0.80123 Alpha occ. eigenvalues -- -0.79892 -0.68999 -0.66962 -0.62786 -0.58178 Alpha occ. eigenvalues -- -0.57930 -0.56900 -0.54004 -0.52399 -0.50644 Alpha occ. eigenvalues -- -0.49098 -0.48217 -0.47903 -0.47619 -0.46580 Alpha occ. eigenvalues -- -0.45746 -0.44300 -0.42969 -0.41998 -0.39097 Alpha occ. eigenvalues -- -0.36876 -0.24545 Alpha virt. eigenvalues -- 0.02764 0.03357 0.03567 0.03962 0.05089 Alpha virt. eigenvalues -- 0.05313 0.05714 0.05847 0.05971 0.07286 Alpha virt. eigenvalues -- 0.07645 0.07798 0.08381 0.08899 0.10654 Alpha virt. eigenvalues -- 0.10820 0.11062 0.11426 0.11687 0.12498 Alpha virt. eigenvalues -- 0.12528 0.13109 0.13357 0.14070 0.14233 Alpha virt. eigenvalues -- 0.14511 0.14956 0.15171 0.15747 0.16389 Alpha virt. eigenvalues -- 0.17233 0.17295 0.17787 0.18201 0.18857 Alpha virt. eigenvalues -- 0.19185 0.20340 0.20715 0.20862 0.21358 Alpha virt. eigenvalues -- 0.21842 0.22043 0.23213 0.23709 0.23974 Alpha virt. eigenvalues -- 0.24079 0.24604 0.24637 0.25927 0.26252 Alpha virt. eigenvalues -- 0.26633 0.27058 0.27298 0.28355 0.28594 Alpha virt. eigenvalues -- 0.28986 0.29429 0.29566 0.30355 0.31202 Alpha virt. eigenvalues -- 0.31648 0.32423 0.32736 0.32905 0.33521 Alpha virt. eigenvalues -- 0.34043 0.34340 0.34758 0.34998 0.36147 Alpha virt. eigenvalues -- 0.36311 0.36576 0.36847 0.37087 0.37671 Alpha virt. eigenvalues -- 0.37933 0.38611 0.38783 0.39030 0.39606 Alpha virt. eigenvalues -- 0.40388 0.40642 0.40807 0.41051 0.41682 Alpha virt. eigenvalues -- 0.42821 0.42969 0.43620 0.43889 0.44234 Alpha virt. eigenvalues -- 0.44907 0.45499 0.45866 0.46209 0.46815 Alpha virt. eigenvalues -- 0.47051 0.47161 0.47482 0.48482 0.48619 Alpha virt. eigenvalues -- 0.48860 0.49342 0.49522 0.49771 0.50191 Alpha virt. eigenvalues -- 0.51042 0.51181 0.51727 0.52527 0.52748 Alpha virt. eigenvalues -- 0.53813 0.54147 0.54366 0.54689 0.55705 Alpha virt. eigenvalues -- 0.56242 0.56932 0.57281 0.57483 0.58289 Alpha virt. eigenvalues -- 0.59181 0.60067 0.60632 0.60857 0.61518 Alpha virt. eigenvalues -- 0.62029 0.62633 0.62800 0.63227 0.63639 Alpha virt. eigenvalues -- 0.64739 0.66237 0.66943 0.67446 0.67758 Alpha virt. eigenvalues -- 0.68571 0.68762 0.69622 0.70639 0.71144 Alpha virt. eigenvalues -- 0.71530 0.72403 0.72830 0.73632 0.73894 Alpha virt. eigenvalues -- 0.74488 0.75506 0.76457 0.76736 0.77176 Alpha virt. eigenvalues -- 0.77710 0.77841 0.78644 0.79694 0.80193 Alpha virt. eigenvalues -- 0.80865 0.81353 0.82253 0.82777 0.83232 Alpha virt. eigenvalues -- 0.83302 0.84134 0.85209 0.86036 0.86283 Alpha virt. eigenvalues -- 0.86975 0.88043 0.88280 0.89184 0.89461 Alpha virt. eigenvalues -- 0.90132 0.90692 0.91188 0.91880 0.92913 Alpha virt. eigenvalues -- 0.93249 0.93909 0.95064 0.95186 0.95672 Alpha virt. eigenvalues -- 0.96243 0.97084 0.97616 0.98053 0.98325 Alpha virt. eigenvalues -- 0.98784 0.99013 1.00110 1.00443 1.01315 Alpha virt. eigenvalues -- 1.01413 1.01993 1.03012 1.03814 1.04061 Alpha virt. eigenvalues -- 1.05365 1.05863 1.06265 1.07151 1.07842 Alpha virt. eigenvalues -- 1.08465 1.08958 1.09509 1.09857 1.10502 Alpha virt. eigenvalues -- 1.11109 1.11488 1.12063 1.13281 1.13424 Alpha virt. eigenvalues -- 1.13987 1.14136 1.14497 1.15877 1.16495 Alpha virt. eigenvalues -- 1.17080 1.17674 1.18647 1.19079 1.20101 Alpha virt. eigenvalues -- 1.20853 1.21176 1.21734 1.22805 1.23075 Alpha virt. eigenvalues -- 1.23167 1.24295 1.25299 1.25599 1.26620 Alpha virt. eigenvalues -- 1.27940 1.27966 1.28986 1.29640 1.30256 Alpha virt. eigenvalues -- 1.32361 1.32624 1.34111 1.34475 1.35396 Alpha virt. eigenvalues -- 1.36004 1.36477 1.37077 1.37723 1.38096 Alpha virt. eigenvalues -- 1.38903 1.39994 1.40176 1.41326 1.42020 Alpha virt. eigenvalues -- 1.42861 1.43365 1.43981 1.44377 1.45881 Alpha virt. eigenvalues -- 1.46213 1.47009 1.47517 1.47940 1.48594 Alpha virt. eigenvalues -- 1.49712 1.50544 1.51024 1.51698 1.51803 Alpha virt. eigenvalues -- 1.52682 1.53397 1.54170 1.54675 1.55212 Alpha virt. eigenvalues -- 1.55794 1.56747 1.57111 1.57964 1.58539 Alpha virt. eigenvalues -- 1.59067 1.59929 1.60274 1.60986 1.61375 Alpha virt. eigenvalues -- 1.62255 1.62777 1.63446 1.63966 1.64641 Alpha virt. eigenvalues -- 1.65582 1.66150 1.66510 1.67105 1.68717 Alpha virt. eigenvalues -- 1.69349 1.70139 1.71423 1.72035 1.72523 Alpha virt. eigenvalues -- 1.72888 1.73165 1.74343 1.75328 1.75606 Alpha virt. eigenvalues -- 1.76394 1.76703 1.77593 1.78825 1.79913 Alpha virt. eigenvalues -- 1.80078 1.80689 1.81936 1.82645 1.82935 Alpha virt. eigenvalues -- 1.83834 1.84771 1.85369 1.85871 1.86812 Alpha virt. eigenvalues -- 1.88441 1.88752 1.90203 1.91494 1.92151 Alpha virt. eigenvalues -- 1.93460 1.94511 1.95035 1.95989 1.96717 Alpha virt. eigenvalues -- 1.97390 1.98899 1.99670 2.00198 2.00431 Alpha virt. eigenvalues -- 2.01604 2.02506 2.02830 2.03166 2.05639 Alpha virt. eigenvalues -- 2.06183 2.07959 2.08578 2.09508 2.10098 Alpha virt. eigenvalues -- 2.11266 2.11648 2.12673 2.13619 2.14230 Alpha virt. eigenvalues -- 2.15202 2.15646 2.17238 2.18125 2.19877 Alpha virt. eigenvalues -- 2.20734 2.21741 2.22377 2.24372 2.25424 Alpha virt. eigenvalues -- 2.26891 2.27754 2.28492 2.28864 2.29191 Alpha virt. eigenvalues -- 2.30946 2.34186 2.34889 2.36073 2.36691 Alpha virt. eigenvalues -- 2.37446 2.38581 2.39873 2.41409 2.42006 Alpha virt. eigenvalues -- 2.43633 2.45429 2.46451 2.47482 2.49044 Alpha virt. eigenvalues -- 2.50590 2.52640 2.54609 2.55627 2.56039 Alpha virt. eigenvalues -- 2.57414 2.60570 2.61124 2.62127 2.66071 Alpha virt. eigenvalues -- 2.66818 2.68844 2.69710 2.70991 2.72514 Alpha virt. eigenvalues -- 2.74644 2.77358 2.80294 2.81451 2.82369 Alpha virt. eigenvalues -- 2.83700 2.87224 2.88666 2.90227 2.91097 Alpha virt. eigenvalues -- 2.93273 2.95895 2.97428 2.99076 2.99924 Alpha virt. eigenvalues -- 3.03185 3.04603 3.06480 3.07395 3.09885 Alpha virt. eigenvalues -- 3.11579 3.13642 3.14770 3.15136 3.17970 Alpha virt. eigenvalues -- 3.20199 3.21983 3.22755 3.25348 3.27853 Alpha virt. eigenvalues -- 3.29727 3.31706 3.33117 3.34408 3.36062 Alpha virt. eigenvalues -- 3.38096 3.39175 3.40346 3.40594 3.42913 Alpha virt. eigenvalues -- 3.43423 3.43926 3.44994 3.45687 3.46668 Alpha virt. eigenvalues -- 3.47314 3.49177 3.50124 3.50559 3.52876 Alpha virt. eigenvalues -- 3.54509 3.55018 3.56520 3.57256 3.58061 Alpha virt. eigenvalues -- 3.59105 3.59963 3.60376 3.60973 3.62151 Alpha virt. eigenvalues -- 3.63135 3.65759 3.66020 3.66447 3.69014 Alpha virt. eigenvalues -- 3.69844 3.70888 3.71430 3.73041 3.73258 Alpha virt. eigenvalues -- 3.73851 3.75790 3.76162 3.76661 3.78347 Alpha virt. eigenvalues -- 3.79682 3.80669 3.81173 3.81524 3.84174 Alpha virt. eigenvalues -- 3.84886 3.86544 3.87362 3.87621 3.88551 Alpha virt. eigenvalues -- 3.90327 3.92100 3.93073 3.93833 3.94478 Alpha virt. eigenvalues -- 3.96086 3.97327 3.97639 3.99081 4.01008 Alpha virt. eigenvalues -- 4.01649 4.03030 4.03428 4.04788 4.05169 Alpha virt. eigenvalues -- 4.06960 4.07646 4.09022 4.11612 4.12747 Alpha virt. eigenvalues -- 4.13377 4.14508 4.14776 4.15941 4.17945 Alpha virt. eigenvalues -- 4.18923 4.20194 4.21824 4.22125 4.23460 Alpha virt. eigenvalues -- 4.23801 4.25468 4.26790 4.29000 4.29645 Alpha virt. eigenvalues -- 4.32167 4.33733 4.34305 4.36681 4.37303 Alpha virt. eigenvalues -- 4.38785 4.41518 4.41899 4.43091 4.43225 Alpha virt. eigenvalues -- 4.45138 4.45401 4.48703 4.49719 4.51335 Alpha virt. eigenvalues -- 4.53305 4.53972 4.54788 4.55529 4.56613 Alpha virt. eigenvalues -- 4.57950 4.59022 4.60059 4.60693 4.62852 Alpha virt. eigenvalues -- 4.63253 4.64345 4.65167 4.66443 4.67064 Alpha virt. eigenvalues -- 4.69352 4.71333 4.72705 4.74361 4.75732 Alpha virt. eigenvalues -- 4.77420 4.78157 4.79816 4.80473 4.82040 Alpha virt. eigenvalues -- 4.84541 4.87061 4.87739 4.90079 4.91658 Alpha virt. eigenvalues -- 4.92340 4.93126 4.94636 4.97043 4.99239 Alpha virt. eigenvalues -- 5.01525 5.02714 5.03052 5.04698 5.07088 Alpha virt. eigenvalues -- 5.08010 5.09309 5.11741 5.12514 5.12998 Alpha virt. eigenvalues -- 5.13808 5.14040 5.16226 5.17550 5.19149 Alpha virt. eigenvalues -- 5.20238 5.21786 5.23586 5.24014 5.25087 Alpha virt. eigenvalues -- 5.26640 5.29378 5.30850 5.31405 5.32430 Alpha virt. eigenvalues -- 5.34238 5.35811 5.37604 5.38934 5.41893 Alpha virt. eigenvalues -- 5.44020 5.44222 5.46086 5.46264 5.47443 Alpha virt. eigenvalues -- 5.50063 5.52808 5.53900 5.54548 5.57414 Alpha virt. eigenvalues -- 5.58911 5.63190 5.63760 5.68975 5.74087 Alpha virt. eigenvalues -- 5.77268 5.79254 5.83348 5.84877 5.85698 Alpha virt. eigenvalues -- 5.88047 5.89585 5.91665 5.94514 5.96086 Alpha virt. eigenvalues -- 5.97606 5.99277 6.02154 6.03057 6.07811 Alpha virt. eigenvalues -- 6.12335 6.20234 6.30986 6.37101 6.41514 Alpha virt. eigenvalues -- 6.49153 6.51116 6.52267 6.53418 6.54914 Alpha virt. eigenvalues -- 6.58781 6.60517 6.63270 6.64937 6.66896 Alpha virt. eigenvalues -- 6.70532 6.71213 6.73712 6.77545 6.78703 Alpha virt. eigenvalues -- 6.84878 6.85702 6.92130 6.93251 6.96909 Alpha virt. eigenvalues -- 6.99273 7.01972 7.02283 7.08163 7.12397 Alpha virt. eigenvalues -- 7.13012 7.15037 7.19381 7.27635 7.28260 Alpha virt. eigenvalues -- 7.30882 7.38784 7.44960 7.48382 7.62050 Alpha virt. eigenvalues -- 7.73135 7.74775 7.81635 7.95047 8.16019 Alpha virt. eigenvalues -- 8.18350 8.38276 15.37580 15.46012 15.81603 Alpha virt. eigenvalues -- 16.15835 17.08093 17.42490 17.90512 18.69693 Alpha virt. eigenvalues -- 19.53244 Beta occ. eigenvalues -- -19.32551 -19.31826 -19.26967 -10.36544 -10.32802 Beta occ. eigenvalues -- -10.29901 -10.28871 -10.28275 -10.28143 -1.22844 Beta occ. eigenvalues -- -1.13662 -1.02708 -0.89937 -0.84993 -0.80051 Beta occ. eigenvalues -- -0.79716 -0.68132 -0.66548 -0.62472 -0.57963 Beta occ. eigenvalues -- -0.56991 -0.56403 -0.53509 -0.51390 -0.49521 Beta occ. eigenvalues -- -0.48948 -0.48126 -0.47796 -0.47431 -0.46083 Beta occ. eigenvalues -- -0.45245 -0.43440 -0.42745 -0.40881 -0.38968 Beta occ. eigenvalues -- -0.36734 Beta virt. eigenvalues -- 0.02533 0.03455 0.03766 0.03942 0.04528 Beta virt. eigenvalues -- 0.05431 0.05826 0.06014 0.06153 0.06250 Beta virt. eigenvalues -- 0.07520 0.07892 0.08120 0.08826 0.09165 Beta virt. eigenvalues -- 0.10900 0.11076 0.11199 0.11621 0.11878 Beta virt. eigenvalues -- 0.12643 0.12686 0.13346 0.13543 0.14257 Beta virt. eigenvalues -- 0.14533 0.14697 0.15232 0.15398 0.15997 Beta virt. eigenvalues -- 0.16503 0.17400 0.17620 0.17867 0.18384 Beta virt. eigenvalues -- 0.19163 0.19514 0.20525 0.20876 0.21057 Beta virt. eigenvalues -- 0.21494 0.22150 0.22175 0.23492 0.23881 Beta virt. eigenvalues -- 0.24103 0.24318 0.24783 0.24996 0.26154 Beta virt. eigenvalues -- 0.26391 0.26820 0.27328 0.27648 0.28644 Beta virt. eigenvalues -- 0.28730 0.29267 0.29597 0.29960 0.30640 Beta virt. eigenvalues -- 0.31538 0.31849 0.32566 0.33001 0.33142 Beta virt. eigenvalues -- 0.33712 0.34252 0.34491 0.34898 0.35407 Beta virt. eigenvalues -- 0.36215 0.36502 0.36732 0.36994 0.37220 Beta virt. eigenvalues -- 0.37823 0.38193 0.38819 0.38964 0.39176 Beta virt. eigenvalues -- 0.39747 0.40448 0.40787 0.41056 0.41220 Beta virt. eigenvalues -- 0.42134 0.42965 0.43185 0.43748 0.43942 Beta virt. eigenvalues -- 0.44510 0.45150 0.45753 0.45925 0.46250 Beta virt. eigenvalues -- 0.46948 0.47249 0.47323 0.47538 0.48626 Beta virt. eigenvalues -- 0.48820 0.48982 0.49565 0.49680 0.49852 Beta virt. eigenvalues -- 0.50272 0.51102 0.51282 0.51980 0.52672 Beta virt. eigenvalues -- 0.52785 0.53996 0.54257 0.54537 0.54769 Beta virt. eigenvalues -- 0.55778 0.56328 0.56887 0.57403 0.57556 Beta virt. eigenvalues -- 0.58342 0.59264 0.60213 0.60703 0.61041 Beta virt. eigenvalues -- 0.61554 0.62147 0.62684 0.62856 0.63237 Beta virt. eigenvalues -- 0.63686 0.64861 0.66290 0.67032 0.67488 Beta virt. eigenvalues -- 0.67945 0.68695 0.68852 0.69737 0.70739 Beta virt. eigenvalues -- 0.71090 0.71514 0.72464 0.72822 0.73703 Beta virt. eigenvalues -- 0.73957 0.74671 0.75576 0.76517 0.76729 Beta virt. eigenvalues -- 0.77231 0.77858 0.77891 0.78826 0.79710 Beta virt. eigenvalues -- 0.80453 0.81087 0.81415 0.82326 0.82740 Beta virt. eigenvalues -- 0.83275 0.83359 0.84220 0.85303 0.86074 Beta virt. eigenvalues -- 0.86274 0.87083 0.88136 0.88354 0.89293 Beta virt. eigenvalues -- 0.89566 0.90204 0.90725 0.91226 0.91939 Beta virt. eigenvalues -- 0.92975 0.93322 0.93996 0.95145 0.95288 Beta virt. eigenvalues -- 0.95766 0.96317 0.97113 0.97763 0.98222 Beta virt. eigenvalues -- 0.98448 0.98915 0.99045 1.00124 1.00452 Beta virt. eigenvalues -- 1.01402 1.01547 1.02025 1.03159 1.03875 Beta virt. eigenvalues -- 1.04192 1.05482 1.05898 1.06406 1.07204 Beta virt. eigenvalues -- 1.07871 1.08430 1.09031 1.09605 1.09848 Beta virt. eigenvalues -- 1.10549 1.11138 1.11540 1.12158 1.13291 Beta virt. eigenvalues -- 1.13548 1.14047 1.14207 1.14588 1.15914 Beta virt. eigenvalues -- 1.16539 1.17004 1.17786 1.18691 1.19194 Beta virt. eigenvalues -- 1.20097 1.20884 1.21208 1.21772 1.22873 Beta virt. eigenvalues -- 1.23115 1.23343 1.24286 1.25364 1.25649 Beta virt. eigenvalues -- 1.26799 1.27938 1.28058 1.29013 1.29708 Beta virt. eigenvalues -- 1.30274 1.32473 1.32674 1.34159 1.34547 Beta virt. eigenvalues -- 1.35424 1.36052 1.36556 1.37322 1.37733 Beta virt. eigenvalues -- 1.38203 1.38925 1.40022 1.40153 1.41426 Beta virt. eigenvalues -- 1.42063 1.42957 1.43402 1.43996 1.44647 Beta virt. eigenvalues -- 1.45888 1.46307 1.47061 1.47708 1.47999 Beta virt. eigenvalues -- 1.48685 1.49769 1.50604 1.51152 1.51747 Beta virt. eigenvalues -- 1.51865 1.52823 1.53512 1.54298 1.54758 Beta virt. eigenvalues -- 1.55346 1.55881 1.56869 1.57196 1.58071 Beta virt. eigenvalues -- 1.58895 1.59128 1.60003 1.60437 1.61053 Beta virt. eigenvalues -- 1.61503 1.62336 1.62905 1.63537 1.64066 Beta virt. eigenvalues -- 1.64759 1.65649 1.66265 1.66538 1.67189 Beta virt. eigenvalues -- 1.68882 1.69599 1.70186 1.71787 1.72305 Beta virt. eigenvalues -- 1.72884 1.73015 1.73299 1.74620 1.75418 Beta virt. eigenvalues -- 1.75675 1.76435 1.76904 1.77636 1.78872 Beta virt. eigenvalues -- 1.79972 1.80168 1.80941 1.81987 1.82834 Beta virt. eigenvalues -- 1.83086 1.83992 1.84925 1.85481 1.85979 Beta virt. eigenvalues -- 1.86929 1.88644 1.88846 1.90264 1.91565 Beta virt. eigenvalues -- 1.92303 1.93522 1.94680 1.95164 1.96090 Beta virt. eigenvalues -- 1.96765 1.97484 1.99060 1.99805 2.00376 Beta virt. eigenvalues -- 2.00530 2.01735 2.02616 2.02925 2.03292 Beta virt. eigenvalues -- 2.05865 2.06297 2.08059 2.08684 2.09585 Beta virt. eigenvalues -- 2.10190 2.11393 2.11795 2.12760 2.13705 Beta virt. eigenvalues -- 2.14275 2.15304 2.15711 2.17391 2.18353 Beta virt. eigenvalues -- 2.20010 2.21033 2.21844 2.22428 2.24430 Beta virt. eigenvalues -- 2.25461 2.26944 2.27820 2.28618 2.29043 Beta virt. eigenvalues -- 2.29277 2.31092 2.34274 2.35131 2.36198 Beta virt. eigenvalues -- 2.37014 2.37509 2.38693 2.40040 2.41536 Beta virt. eigenvalues -- 2.42221 2.43744 2.45543 2.46859 2.47927 Beta virt. eigenvalues -- 2.49245 2.50720 2.52916 2.54702 2.55790 Beta virt. eigenvalues -- 2.56267 2.57547 2.60828 2.61360 2.62297 Beta virt. eigenvalues -- 2.66478 2.66954 2.69031 2.69869 2.71122 Beta virt. eigenvalues -- 2.72655 2.74756 2.77591 2.80524 2.81895 Beta virt. eigenvalues -- 2.82586 2.83827 2.87350 2.88875 2.90557 Beta virt. eigenvalues -- 2.91512 2.93666 2.96101 2.97640 2.99332 Beta virt. eigenvalues -- 3.00099 3.03357 3.04751 3.06679 3.07588 Beta virt. eigenvalues -- 3.10741 3.12122 3.14322 3.15261 3.15850 Beta virt. eigenvalues -- 3.18365 3.20633 3.22382 3.23155 3.25596 Beta virt. eigenvalues -- 3.28164 3.29917 3.31924 3.33298 3.34811 Beta virt. eigenvalues -- 3.36467 3.38780 3.39337 3.40501 3.40881 Beta virt. eigenvalues -- 3.43065 3.43900 3.44256 3.45156 3.45954 Beta virt. eigenvalues -- 3.47142 3.47720 3.49502 3.50488 3.51128 Beta virt. eigenvalues -- 3.53205 3.54952 3.55393 3.56699 3.57451 Beta virt. eigenvalues -- 3.58319 3.59383 3.60373 3.60614 3.61269 Beta virt. eigenvalues -- 3.62372 3.63320 3.66138 3.66480 3.66823 Beta virt. eigenvalues -- 3.69452 3.70161 3.71720 3.71910 3.73327 Beta virt. eigenvalues -- 3.73691 3.75034 3.76260 3.76548 3.77090 Beta virt. eigenvalues -- 3.78680 3.80048 3.81470 3.81636 3.81920 Beta virt. eigenvalues -- 3.84573 3.85225 3.86927 3.87760 3.87956 Beta virt. eigenvalues -- 3.88955 3.90904 3.92492 3.93174 3.94299 Beta virt. eigenvalues -- 3.94967 3.96375 3.97673 3.98094 3.99381 Beta virt. eigenvalues -- 4.01517 4.02302 4.03233 4.03845 4.04976 Beta virt. eigenvalues -- 4.05403 4.07313 4.08137 4.09157 4.12028 Beta virt. eigenvalues -- 4.13235 4.13650 4.14696 4.15081 4.16357 Beta virt. eigenvalues -- 4.18157 4.19173 4.20424 4.22066 4.22550 Beta virt. eigenvalues -- 4.23619 4.24092 4.25851 4.26998 4.29469 Beta virt. eigenvalues -- 4.29922 4.32423 4.34029 4.34573 4.36910 Beta virt. eigenvalues -- 4.37571 4.39343 4.41693 4.42063 4.43391 Beta virt. eigenvalues -- 4.43473 4.45413 4.45685 4.49088 4.49909 Beta virt. eigenvalues -- 4.51721 4.53738 4.54218 4.55022 4.55871 Beta virt. eigenvalues -- 4.56775 4.58087 4.59277 4.60262 4.60919 Beta virt. eigenvalues -- 4.63035 4.63650 4.64477 4.65459 4.66613 Beta virt. eigenvalues -- 4.67330 4.69510 4.71476 4.72996 4.74570 Beta virt. eigenvalues -- 4.75920 4.77687 4.78314 4.80085 4.80593 Beta virt. eigenvalues -- 4.82272 4.84813 4.87184 4.87868 4.90288 Beta virt. eigenvalues -- 4.91886 4.92499 4.93305 4.94775 4.97293 Beta virt. eigenvalues -- 4.99498 5.01764 5.02824 5.03267 5.04978 Beta virt. eigenvalues -- 5.07209 5.08162 5.09472 5.11867 5.12633 Beta virt. eigenvalues -- 5.13247 5.14002 5.14231 5.16464 5.17722 Beta virt. eigenvalues -- 5.19415 5.20485 5.21873 5.23815 5.24254 Beta virt. eigenvalues -- 5.25640 5.26786 5.29532 5.31060 5.31528 Beta virt. eigenvalues -- 5.32555 5.34389 5.36041 5.37874 5.39175 Beta virt. eigenvalues -- 5.42153 5.44156 5.44360 5.46222 5.46378 Beta virt. eigenvalues -- 5.47667 5.50238 5.52948 5.54085 5.54865 Beta virt. eigenvalues -- 5.57622 5.59028 5.63279 5.63897 5.69199 Beta virt. eigenvalues -- 5.74367 5.77516 5.79386 5.83564 5.84992 Beta virt. eigenvalues -- 5.85903 5.88236 5.89652 5.91883 5.94659 Beta virt. eigenvalues -- 5.96191 5.98028 5.99575 6.02251 6.03119 Beta virt. eigenvalues -- 6.07859 6.12358 6.20290 6.31129 6.37531 Beta virt. eigenvalues -- 6.41689 6.49239 6.51210 6.52358 6.53497 Beta virt. eigenvalues -- 6.55001 6.58810 6.60544 6.63444 6.65223 Beta virt. eigenvalues -- 6.67326 6.70736 6.71251 6.73885 6.77568 Beta virt. eigenvalues -- 6.79326 6.84938 6.85850 6.92277 6.93289 Beta virt. eigenvalues -- 6.97066 6.99633 7.02014 7.02587 7.08318 Beta virt. eigenvalues -- 7.12815 7.13228 7.15534 7.19622 7.28348 Beta virt. eigenvalues -- 7.28462 7.31072 7.39494 7.45272 7.48402 Beta virt. eigenvalues -- 7.62114 7.73398 7.74803 7.81683 7.95323 Beta virt. eigenvalues -- 8.16314 8.18401 8.38285 15.38092 15.46181 Beta virt. eigenvalues -- 15.82016 16.16988 17.08101 17.42584 17.90514 Beta virt. eigenvalues -- 18.69807 19.53438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.427308 0.396344 -0.008283 -0.028092 -0.051475 -0.021089 2 C 0.396344 7.018126 0.476172 0.493693 -0.877580 -0.093176 3 H -0.008283 0.476172 0.380233 -0.002688 -0.089704 -0.010701 4 H -0.028092 0.493693 -0.002688 0.451716 -0.122514 0.015944 5 C -0.051475 -0.877580 -0.089704 -0.122514 6.726385 -0.525929 6 C -0.021089 -0.093176 -0.010701 0.015944 -0.525929 6.470828 7 H -0.001683 0.039321 0.007601 0.004641 -0.143388 0.474217 8 H 0.000867 0.038820 0.000533 0.003223 -0.035258 0.288670 9 C -0.056977 -0.070449 -0.008211 0.020264 0.227980 -0.226566 10 C 0.004423 -0.014200 0.000945 -0.004224 -0.007891 -0.003769 11 H 0.000966 0.002860 -0.000201 0.000088 -0.008759 -0.015045 12 H -0.001307 0.000865 0.000808 -0.000027 -0.000637 -0.008644 13 H 0.001019 -0.002081 -0.000401 -0.000458 0.003607 0.001716 14 C 0.025703 -0.182440 -0.019593 -0.078621 -0.653924 0.070800 15 H 0.002240 -0.021168 -0.001739 -0.007907 -0.015474 -0.033567 16 H 0.001536 0.006049 -0.001487 -0.002479 -0.068656 -0.032449 17 H -0.000423 -0.037805 0.000399 -0.016339 -0.042026 -0.002589 18 O 0.020412 0.113434 0.001977 0.023266 -0.451025 0.176994 19 O -0.001665 0.022620 0.003340 -0.003713 -0.108082 -0.083325 20 H 0.000221 0.003466 0.000333 0.000456 0.006389 0.018099 21 O -0.005402 0.021358 0.000716 0.000872 -0.015715 0.113203 22 H -0.017223 0.035831 0.003926 0.002120 -0.052113 -0.053227 7 8 9 10 11 12 1 H -0.001683 0.000867 -0.056977 0.004423 0.000966 -0.001307 2 C 0.039321 0.038820 -0.070449 -0.014200 0.002860 0.000865 3 H 0.007601 0.000533 -0.008211 0.000945 -0.000201 0.000808 4 H 0.004641 0.003223 0.020264 -0.004224 0.000088 -0.000027 5 C -0.143388 -0.035258 0.227980 -0.007891 -0.008759 -0.000637 6 C 0.474217 0.288670 -0.226566 -0.003769 -0.015045 -0.008644 7 H 0.613771 -0.041463 -0.095000 -0.033386 -0.012818 0.001586 8 H -0.041463 0.512151 -0.055581 0.002343 0.010466 -0.005720 9 C -0.095000 -0.055581 6.777568 -0.632318 -0.046646 -0.024351 10 C -0.033386 0.002343 -0.632318 6.623640 0.393666 0.428271 11 H -0.012818 0.010466 -0.046646 0.393666 0.418598 -0.012320 12 H 0.001586 -0.005720 -0.024351 0.428271 -0.012320 0.366578 13 H -0.003237 0.000043 -0.070168 0.404874 -0.002067 -0.002715 14 C -0.102778 -0.024968 -0.069097 0.004153 0.001075 -0.001081 15 H -0.004408 -0.011720 0.004196 0.001316 0.000048 0.000218 16 H -0.026901 0.006064 0.002087 0.000727 0.000013 -0.000012 17 H -0.001429 -0.004441 -0.003818 0.001382 0.000144 0.000047 18 O 0.017535 -0.018630 0.014168 -0.008426 -0.001732 0.000052 19 O 0.005047 0.000942 0.006686 0.005167 0.001530 0.000110 20 H 0.005269 0.002267 -0.007115 -0.002641 0.000829 -0.000318 21 O -0.021051 0.008007 -0.230040 -0.077038 0.029331 -0.013759 22 H 0.033033 -0.010075 0.093907 -0.003721 -0.011417 0.004734 13 14 15 16 17 18 1 H 0.001019 0.025703 0.002240 0.001536 -0.000423 0.020412 2 C -0.002081 -0.182440 -0.021168 0.006049 -0.037805 0.113434 3 H -0.000401 -0.019593 -0.001739 -0.001487 0.000399 0.001977 4 H -0.000458 -0.078621 -0.007907 -0.002479 -0.016339 0.023266 5 C 0.003607 -0.653924 -0.015474 -0.068656 -0.042026 -0.451025 6 C 0.001716 0.070800 -0.033567 -0.032449 -0.002589 0.176994 7 H -0.003237 -0.102778 -0.004408 -0.026901 -0.001429 0.017535 8 H 0.000043 -0.024968 -0.011720 0.006064 -0.004441 -0.018630 9 C -0.070168 -0.069097 0.004196 0.002087 -0.003818 0.014168 10 C 0.404874 0.004153 0.001316 0.000727 0.001382 -0.008426 11 H -0.002067 0.001075 0.000048 0.000013 0.000144 -0.001732 12 H -0.002715 -0.001081 0.000218 -0.000012 0.000047 0.000052 13 H 0.346992 0.001569 0.000120 0.000105 0.000079 -0.000221 14 C 0.001569 7.220548 0.459123 0.466526 0.443733 -0.046961 15 H 0.000120 0.459123 0.401763 0.003312 -0.008651 -0.013691 16 H 0.000105 0.466526 0.003312 0.388569 -0.014859 0.001729 17 H 0.000079 0.443733 -0.008651 -0.014859 0.428443 -0.021145 18 O -0.000221 -0.046961 -0.013691 0.001729 -0.021145 8.941416 19 O -0.000102 0.005293 0.002741 0.005927 -0.000414 -0.145368 20 H -0.000376 -0.007659 -0.001922 -0.000125 0.000815 0.032323 21 O 0.007085 0.004022 -0.000225 -0.000203 0.000556 -0.032130 22 H -0.006146 -0.007044 0.001052 0.000100 -0.001356 -0.008196 19 20 21 22 1 H -0.001665 0.000221 -0.005402 -0.017223 2 C 0.022620 0.003466 0.021358 0.035831 3 H 0.003340 0.000333 0.000716 0.003926 4 H -0.003713 0.000456 0.000872 0.002120 5 C -0.108082 0.006389 -0.015715 -0.052113 6 C -0.083325 0.018099 0.113203 -0.053227 7 H 0.005047 0.005269 -0.021051 0.033033 8 H 0.000942 0.002267 0.008007 -0.010075 9 C 0.006686 -0.007115 -0.230040 0.093907 10 C 0.005167 -0.002641 -0.077038 -0.003721 11 H 0.001530 0.000829 0.029331 -0.011417 12 H 0.000110 -0.000318 -0.013759 0.004734 13 H -0.000102 -0.000376 0.007085 -0.006146 14 C 0.005293 -0.007659 0.004022 -0.007044 15 H 0.002741 -0.001922 -0.000225 0.001052 16 H 0.005927 -0.000125 -0.000203 0.000100 17 H -0.000414 0.000815 0.000556 -0.001356 18 O -0.145368 0.032323 -0.032130 -0.008196 19 O 8.512916 0.177514 -0.002160 0.014743 20 H 0.177514 0.553927 0.017473 -0.012455 21 O -0.002160 0.017473 8.983550 -0.039061 22 H 0.014743 -0.012455 -0.039061 0.830655 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003475 0.007576 -0.000929 -0.009599 0.004309 0.003998 2 C 0.007576 0.033847 -0.001518 -0.009220 -0.016875 0.020442 3 H -0.000929 -0.001518 -0.001270 -0.000417 0.002585 0.001562 4 H -0.009599 -0.009220 -0.000417 0.019751 -0.001444 -0.002199 5 C 0.004309 -0.016875 0.002585 -0.001444 0.053724 -0.001508 6 C 0.003998 0.020442 0.001562 -0.002199 -0.001508 -0.044306 7 H -0.002314 -0.001978 -0.000240 0.001262 0.011218 0.004471 8 H 0.000726 0.003275 0.000095 -0.000734 -0.010325 0.010747 9 C -0.026354 -0.037727 -0.000799 0.017713 0.001210 -0.076632 10 C 0.004583 0.003600 -0.000527 -0.002243 0.000624 0.045773 11 H -0.000333 -0.000353 0.000006 0.000038 0.000149 0.001906 12 H 0.000189 -0.000060 -0.000034 -0.000039 -0.000728 0.005039 13 H 0.000650 0.000790 -0.000076 -0.000126 0.000476 0.001747 14 C 0.004470 0.004759 -0.000098 -0.010368 -0.024812 -0.003380 15 H 0.000863 -0.000629 0.000311 -0.001298 -0.001256 -0.000258 16 H 0.000114 0.000379 -0.000055 0.000150 -0.001430 0.001728 17 H -0.000905 0.000888 -0.000267 0.000794 0.003261 0.000157 18 O -0.000383 -0.000476 0.000034 0.001309 -0.005152 0.002094 19 O -0.000090 -0.000123 0.000008 0.000012 0.003041 0.001354 20 H -0.000717 -0.000457 0.000014 0.000549 -0.001652 -0.001107 21 O 0.001946 0.005044 0.000290 -0.001016 -0.010517 0.010771 22 H 0.003234 -0.001542 -0.000240 -0.001921 0.000461 0.025797 7 8 9 10 11 12 1 H -0.002314 0.000726 -0.026354 0.004583 -0.000333 0.000189 2 C -0.001978 0.003275 -0.037727 0.003600 -0.000353 -0.000060 3 H -0.000240 0.000095 -0.000799 -0.000527 0.000006 -0.000034 4 H 0.001262 -0.000734 0.017713 -0.002243 0.000038 -0.000039 5 C 0.011218 -0.010325 0.001210 0.000624 0.000149 -0.000728 6 C 0.004471 0.010747 -0.076632 0.045773 0.001906 0.005039 7 H 0.010542 0.000782 0.044082 -0.004307 0.000307 0.000698 8 H 0.000782 0.013241 -0.035537 0.003677 0.000458 0.000547 9 C 0.044082 -0.035537 1.538162 -0.245596 0.012882 -0.024788 10 C -0.004307 0.003677 -0.245596 0.033144 -0.005199 0.008580 11 H 0.000307 0.000458 0.012882 -0.005199 0.024237 0.000525 12 H 0.000698 0.000547 -0.024788 0.008580 0.000525 0.001957 13 H -0.001216 0.000299 -0.037153 0.025620 -0.003043 0.002333 14 C -0.013443 0.005139 -0.021583 0.005207 -0.000100 0.000173 15 H 0.000073 -0.000699 -0.003338 0.000789 -0.000018 0.000014 16 H 0.000740 0.000926 -0.001156 0.000273 -0.000062 -0.000007 17 H -0.001608 0.000401 0.000600 -0.000120 -0.000002 0.000006 18 O 0.002077 -0.000286 0.001686 0.000227 -0.000019 -0.000080 19 O -0.002279 0.000221 -0.003342 0.000276 -0.000100 -0.000008 20 H -0.000825 0.000108 0.007667 -0.002016 0.000252 0.000012 21 O -0.001332 0.001802 -0.117143 0.019080 0.002772 0.001177 22 H 0.001159 0.001009 -0.066334 0.008726 -0.000114 -0.000353 13 14 15 16 17 18 1 H 0.000650 0.004470 0.000863 0.000114 -0.000905 -0.000383 2 C 0.000790 0.004759 -0.000629 0.000379 0.000888 -0.000476 3 H -0.000076 -0.000098 0.000311 -0.000055 -0.000267 0.000034 4 H -0.000126 -0.010368 -0.001298 0.000150 0.000794 0.001309 5 C 0.000476 -0.024812 -0.001256 -0.001430 0.003261 -0.005152 6 C 0.001747 -0.003380 -0.000258 0.001728 0.000157 0.002094 7 H -0.001216 -0.013443 0.000073 0.000740 -0.001608 0.002077 8 H 0.000299 0.005139 -0.000699 0.000926 0.000401 -0.000286 9 C -0.037153 -0.021583 -0.003338 -0.001156 0.000600 0.001686 10 C 0.025620 0.005207 0.000789 0.000273 -0.000120 0.000227 11 H -0.003043 -0.000100 -0.000018 -0.000062 -0.000002 -0.000019 12 H 0.002333 0.000173 0.000014 -0.000007 0.000006 -0.000080 13 H 0.014021 0.000379 0.000057 0.000067 -0.000011 0.000056 14 C 0.000379 0.051759 0.004252 -0.004337 0.000950 0.000125 15 H 0.000057 0.004252 -0.000360 -0.001669 0.002544 0.000143 16 H 0.000067 -0.004337 -0.001669 0.000364 0.001584 -0.000646 17 H -0.000011 0.000950 0.002544 0.001584 -0.008343 0.000221 18 O 0.000056 0.000125 0.000143 -0.000646 0.000221 0.000151 19 O 0.000064 -0.000922 -0.000145 0.000344 -0.000218 -0.000205 20 H -0.000296 -0.001702 -0.000095 0.000233 -0.000159 0.000930 21 O 0.001202 -0.000442 -0.000014 0.000093 -0.000109 -0.000580 22 H 0.001888 0.002360 -0.000049 0.000237 0.000137 -0.002871 19 20 21 22 1 H -0.000090 -0.000717 0.001946 0.003234 2 C -0.000123 -0.000457 0.005044 -0.001542 3 H 0.000008 0.000014 0.000290 -0.000240 4 H 0.000012 0.000549 -0.001016 -0.001921 5 C 0.003041 -0.001652 -0.010517 0.000461 6 C 0.001354 -0.001107 0.010771 0.025797 7 H -0.002279 -0.000825 -0.001332 0.001159 8 H 0.000221 0.000108 0.001802 0.001009 9 C -0.003342 0.007667 -0.117143 -0.066334 10 C 0.000276 -0.002016 0.019080 0.008726 11 H -0.000100 0.000252 0.002772 -0.000114 12 H -0.000008 0.000012 0.001177 -0.000353 13 H 0.000064 -0.000296 0.001202 0.001888 14 C -0.000922 -0.001702 -0.000442 0.002360 15 H -0.000145 -0.000095 -0.000014 -0.000049 16 H 0.000344 0.000233 0.000093 0.000237 17 H -0.000218 -0.000159 -0.000109 0.000137 18 O -0.000205 0.000930 -0.000580 -0.002871 19 O 0.002827 0.000971 0.000009 0.000094 20 H 0.000971 -0.001993 0.002813 -0.001172 21 O 0.000009 0.002813 0.163912 0.019751 22 H 0.000094 -0.001172 0.019751 -0.011134 Mulliken charges and spin densities: 1 2 1 H 0.312579 -0.005492 2 C -1.370061 0.009643 3 H 0.266026 -0.001565 4 H 0.250778 0.000955 5 C 2.305791 0.005360 6 C -0.520393 0.008194 7 H 0.285521 0.047869 8 H 0.333461 -0.004129 9 C 0.449481 0.926518 10 C -1.083294 -0.099829 11 H 0.251392 0.034189 12 H 0.267622 -0.004846 13 H 0.320764 0.007729 14 C -1.508378 -0.001614 15 H 0.244343 -0.000782 16 H 0.264427 -0.002130 17 H 0.279695 -0.000203 18 O -0.595781 -0.001646 19 O -0.419748 0.001788 20 H 0.213230 0.001358 21 O -0.749389 0.099510 22 H 0.201934 -0.020878 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.540679 0.003541 5 C 2.305791 0.005360 6 C 0.098589 0.051934 9 C 0.449481 0.926518 10 C -0.243516 -0.062756 14 C -0.719913 -0.004729 18 O -0.595781 -0.001646 19 O -0.206518 0.003146 21 O -0.547455 0.078632 Electronic spatial extent (au): = 1350.1160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0305 Y= -1.8457 Z= -1.0073 Tot= 2.1030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7237 YY= -55.2929 ZZ= -56.2311 XY= 2.1333 XZ= -2.0680 YZ= -0.7480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6412 YY= 1.7897 ZZ= 0.8515 XY= 2.1333 XZ= -2.0680 YZ= -0.7480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0814 YYY= 15.5787 ZZZ= 4.6324 XYY= 1.5296 XXY= -7.6205 XXZ= -2.0205 XZZ= -2.7079 YZZ= 5.3099 YYZ= -2.4465 XYZ= -1.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1035.4829 YYYY= -403.8181 ZZZZ= -289.1543 XXXY= -7.3775 XXXZ= -2.7951 YYYX= 3.0889 YYYZ= 2.0164 ZZZX= 3.1989 ZZZY= -0.2520 XXYY= -268.3320 XXZZ= -227.3351 YYZZ= -117.9918 XXYZ= -4.5202 YYXZ= -4.1017 ZZXY= -0.4576 N-N= 5.102645864018D+02 E-N=-2.100578309749D+03 KE= 4.589768834125D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00030 1.32190 0.47169 0.44094 2 C(13) 0.00056 0.63232 0.22563 0.21092 3 H(1) -0.00004 -0.18333 -0.06542 -0.06115 4 H(1) 0.00002 0.07509 0.02679 0.02505 5 C(13) 0.01148 12.91031 4.60672 4.30642 6 C(13) -0.00373 -4.19273 -1.49607 -1.39854 7 H(1) 0.02095 93.65233 33.41748 31.23906 8 H(1) 0.00227 10.15531 3.62367 3.38745 9 C(13) 0.12105 136.08262 48.55766 45.39228 10 C(13) -0.01239 -13.92440 -4.96857 -4.64468 11 H(1) 0.02281 101.97133 36.38591 34.01398 12 H(1) 0.00318 14.21086 5.07079 4.74023 13 H(1) 0.00660 29.48696 10.52168 9.83579 14 C(13) -0.00094 -1.05591 -0.37677 -0.35221 15 H(1) 0.00001 0.05563 0.01985 0.01855 16 H(1) 0.00003 0.14095 0.05029 0.04702 17 H(1) -0.00012 -0.52651 -0.18787 -0.17562 18 O(17) -0.00038 0.23162 0.08265 0.07726 19 O(17) 0.00112 -0.68007 -0.24267 -0.22685 20 H(1) -0.00018 -0.80835 -0.28844 -0.26964 21 O(17) 0.01272 -7.71009 -2.75115 -2.57181 22 H(1) 0.00008 0.35492 0.12664 0.11839 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005975 -0.006887 0.000912 2 Atom 0.009063 -0.007078 -0.001985 3 Atom 0.002499 0.000709 -0.003208 4 Atom 0.003164 -0.002330 -0.000834 5 Atom 0.020638 -0.012128 -0.008510 6 Atom 0.023443 -0.018181 -0.005262 7 Atom 0.002358 -0.007068 0.004710 8 Atom -0.002625 0.000861 0.001764 9 Atom -0.515536 0.091757 0.423779 10 Atom 0.015989 -0.012083 -0.003906 11 Atom 0.005605 -0.006233 0.000628 12 Atom 0.002985 -0.001325 -0.001660 13 Atom 0.018293 -0.008245 -0.010048 14 Atom 0.002883 -0.001788 -0.001095 15 Atom 0.002116 -0.001023 -0.001094 16 Atom 0.003261 -0.002194 -0.001067 17 Atom 0.002546 -0.001371 -0.001175 18 Atom 0.010055 -0.004411 -0.005644 19 Atom 0.010543 -0.005578 -0.004965 20 Atom 0.001928 0.001932 -0.003860 21 Atom -0.297221 0.136430 0.160791 22 Atom 0.017453 -0.004697 -0.012756 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005281 -0.010057 -0.003815 2 Atom 0.003523 0.001722 -0.001659 3 Atom 0.004921 -0.001344 -0.000970 4 Atom 0.001157 -0.002374 -0.000578 5 Atom -0.002587 -0.005693 0.001568 6 Atom 0.003324 0.026319 0.004442 7 Atom 0.000877 0.010055 -0.002014 8 Atom 0.010414 0.009635 0.009738 9 Atom 0.052363 -0.066092 -0.772798 10 Atom -0.001530 -0.014437 0.002040 11 Atom 0.000970 -0.009541 -0.001706 12 Atom -0.010984 -0.009142 0.006761 13 Atom -0.000815 0.000417 -0.000490 14 Atom 0.000587 0.001101 -0.000786 15 Atom 0.001846 0.001472 0.000506 16 Atom 0.000117 0.001783 -0.000244 17 Atom 0.000360 0.000402 -0.000112 18 Atom -0.004788 -0.003032 -0.000593 19 Atom -0.006126 -0.005629 0.000389 20 Atom -0.004864 0.002447 -0.001225 21 Atom -0.051856 0.038123 -0.490951 22 Atom -0.021418 -0.014835 0.007494 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0088 -4.691 -1.674 -1.565 -0.2913 0.9538 0.0732 1 H(1) Bbb -0.0069 -3.681 -1.314 -1.228 0.5815 0.1158 0.8053 Bcc 0.0157 8.372 2.987 2.793 0.7596 0.2771 -0.5884 Baa -0.0084 -1.131 -0.404 -0.377 -0.2166 0.9299 0.2973 2 C(13) Bbb -0.0015 -0.205 -0.073 -0.068 -0.0495 -0.3146 0.9479 Bcc 0.0100 1.336 0.477 0.446 0.9750 0.1906 0.1141 Baa -0.0036 -1.900 -0.678 -0.634 0.4713 -0.3604 0.8050 3 H(1) Bbb -0.0033 -1.769 -0.631 -0.590 -0.4495 0.6871 0.5708 Bcc 0.0069 3.669 1.309 1.224 0.7588 0.6309 -0.1618 Baa -0.0026 -1.374 -0.490 -0.458 -0.1446 0.9811 0.1283 4 H(1) Bbb -0.0019 -1.033 -0.369 -0.345 0.4314 -0.0542 0.9005 Bcc 0.0045 2.408 0.859 0.803 0.8905 0.1856 -0.4155 Baa -0.0127 -1.707 -0.609 -0.569 0.0172 0.9444 -0.3284 5 C(13) Bbb -0.0092 -1.238 -0.442 -0.413 0.2040 0.3182 0.9258 Bcc 0.0219 2.945 1.051 0.982 0.9788 -0.0829 -0.1872 Baa -0.0222 -2.973 -1.061 -0.992 -0.4007 -0.5130 0.7591 6 C(13) Bbb -0.0174 -2.330 -0.832 -0.777 -0.3295 0.8538 0.4031 Bcc 0.0395 5.304 1.893 1.769 0.8549 0.0886 0.5112 Baa -0.0089 -4.726 -1.687 -1.577 -0.4725 0.7508 0.4616 7 H(1) Bbb -0.0048 -2.583 -0.922 -0.861 0.5832 0.6590 -0.4750 Bcc 0.0137 7.309 2.608 2.438 0.6608 -0.0448 0.7492 Baa -0.0117 -6.232 -2.224 -2.079 0.8273 -0.5177 -0.2179 8 H(1) Bbb -0.0083 -4.414 -1.575 -1.472 -0.1812 -0.6132 0.7689 Bcc 0.0200 10.646 3.799 3.551 0.5317 0.5966 0.6011 Baa -0.5327 -71.485 -25.508 -23.845 0.0636 0.7741 0.6298 9 C(13) Bbb -0.5200 -69.781 -24.900 -23.277 0.9965 -0.0832 0.0016 Bcc 1.0527 141.266 50.407 47.121 -0.0537 -0.6276 0.7767 Baa -0.0130 -1.746 -0.623 -0.583 -0.2258 0.8112 -0.5395 10 C(13) Bbb -0.0107 -1.437 -0.513 -0.479 0.4126 0.5813 0.7013 Bcc 0.0237 3.183 1.136 1.062 0.8825 -0.0643 -0.4659 Baa -0.0073 -3.919 -1.398 -1.307 0.4338 0.6217 0.6521 11 H(1) Bbb -0.0058 -3.095 -1.104 -1.032 -0.4409 0.7777 -0.4481 Bcc 0.0131 7.014 2.503 2.340 0.7857 0.0932 -0.6115 Baa -0.0105 -5.589 -1.994 -1.864 0.6941 0.6953 0.1865 12 H(1) Bbb -0.0080 -4.250 -1.517 -1.418 0.2404 -0.4681 0.8504 Bcc 0.0184 9.840 3.511 3.282 0.6786 -0.5454 -0.4920 Baa -0.0102 -5.428 -1.937 -1.811 -0.0073 0.2432 0.9700 13 H(1) Bbb -0.0082 -4.349 -1.552 -1.451 0.0337 0.9695 -0.2428 Bcc 0.0183 9.777 3.489 3.261 0.9994 -0.0309 0.0152 Baa -0.0025 -0.339 -0.121 -0.113 -0.2043 0.7838 0.5864 14 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 -0.1386 -0.6162 0.7753 Bcc 0.0032 0.429 0.153 0.143 0.9690 0.0771 0.2345 Baa -0.0019 -1.038 -0.370 -0.346 -0.4950 0.7735 0.3958 15 H(1) Bbb -0.0015 -0.826 -0.295 -0.276 -0.0936 -0.5003 0.8608 Bcc 0.0035 1.864 0.665 0.622 0.8638 0.3891 0.3201 Baa -0.0023 -1.234 -0.440 -0.412 -0.1406 0.9143 0.3799 16 H(1) Bbb -0.0016 -0.847 -0.302 -0.283 -0.3070 -0.4051 0.8612 Bcc 0.0039 2.082 0.743 0.694 0.9413 0.0045 0.3376 Baa -0.0015 -0.792 -0.283 -0.264 -0.1253 0.8690 0.4787 17 H(1) Bbb -0.0011 -0.605 -0.216 -0.202 -0.0477 -0.4873 0.8720 Bcc 0.0026 1.397 0.499 0.466 0.9910 0.0865 0.1025 Baa -0.0074 0.535 0.191 0.178 0.2965 0.6210 0.7256 18 O(17) Bbb -0.0045 0.328 0.117 0.109 0.1018 0.7349 -0.6705 Bcc 0.0119 -0.863 -0.308 -0.288 0.9496 -0.2727 -0.1547 Baa -0.0086 0.620 0.221 0.207 0.3969 0.7424 0.5397 19 O(17) Bbb -0.0056 0.405 0.145 0.135 0.0482 -0.6040 0.7955 Bcc 0.0142 -1.025 -0.366 -0.342 0.9166 -0.2897 -0.2755 Baa -0.0048 -2.579 -0.920 -0.860 -0.4280 -0.1462 0.8919 20 H(1) Bbb -0.0026 -1.368 -0.488 -0.456 0.5694 0.7227 0.3917 Bcc 0.0074 3.947 1.408 1.316 0.7019 -0.6755 0.2261 Baa -0.3450 24.965 8.908 8.327 0.2336 0.7065 0.6681 21 O(17) Bbb -0.2990 21.634 7.720 7.216 0.9700 -0.1217 -0.2104 Bcc 0.6440 -46.599 -16.628 -15.544 0.0673 -0.6972 0.7137 Baa -0.0193 -10.318 -3.682 -3.442 0.5317 0.3941 0.7496 22 H(1) Bbb -0.0168 -8.949 -3.193 -2.985 0.2374 0.7802 -0.5787 Bcc 0.0361 19.267 6.875 6.427 0.8130 -0.4857 -0.3213 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002262533 -0.000024257 -0.002599846 2 6 0.000148602 0.000109931 -0.001598875 3 1 -0.000219626 0.003807730 0.000569939 4 1 0.003108401 -0.000119975 -0.002273164 5 6 0.000259540 0.004840790 0.002480877 6 6 -0.000984983 -0.000397965 -0.000025194 7 1 0.000306456 -0.001801981 0.003794000 8 1 -0.000524237 0.003227600 0.001628293 9 6 -0.000763368 0.007586289 0.000806723 10 6 0.000080718 -0.000108280 -0.000627416 11 1 -0.001854687 -0.002442485 0.003491939 12 1 -0.000715310 0.003621273 0.001410090 13 1 -0.003220771 -0.000476169 -0.002422629 14 6 0.000857585 -0.000069790 0.000577646 15 1 0.000317041 0.003527884 0.001641910 16 1 0.000691718 -0.002085583 0.003000755 17 1 0.003606715 -0.000258793 -0.001436664 18 8 -0.000575895 0.003362136 -0.015112991 19 8 0.011719160 -0.007947147 0.012446393 20 1 -0.010494310 -0.005130677 -0.000299762 21 8 -0.008853047 -0.007409507 -0.000039961 22 1 0.009372830 -0.001811024 -0.005412061 ------------------------------------------------------------------- Cartesian Forces: Max 0.015112991 RMS 0.004351778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017850198 RMS 0.003461994 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00333 0.00379 0.00561 0.00675 Eigenvalues --- 0.00783 0.00867 0.01697 0.01866 0.03648 Eigenvalues --- 0.03999 0.05336 0.05457 0.05577 0.05683 Eigenvalues --- 0.05728 0.05793 0.06961 0.07211 0.07294 Eigenvalues --- 0.09920 0.13235 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16830 Eigenvalues --- 0.21283 0.21982 0.23048 0.25000 0.27959 Eigenvalues --- 0.29169 0.29496 0.31668 0.32867 0.32933 Eigenvalues --- 0.33195 0.34005 0.34110 0.34138 0.34164 Eigenvalues --- 0.34193 0.34217 0.34274 0.34308 0.34426 Eigenvalues --- 0.35895 0.37536 0.47872 0.51745 0.51840 RFO step: Lambda=-3.58407629D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04269698 RMS(Int)= 0.00168804 Iteration 2 RMS(Cart)= 0.00172370 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06814 -0.00333 0.00000 -0.00961 -0.00961 2.05853 R2 2.07006 -0.00382 0.00000 -0.01106 -0.01106 2.05900 R3 2.06871 -0.00381 0.00000 -0.01101 -0.01101 2.05770 R4 2.89651 -0.00701 0.00000 -0.02374 -0.02374 2.87277 R5 2.92227 -0.00751 0.00000 -0.02651 -0.02651 2.89577 R6 2.88980 -0.00673 0.00000 -0.02254 -0.02254 2.86725 R7 2.77547 -0.01010 0.00000 -0.02786 -0.02786 2.74761 R8 2.09286 -0.00415 0.00000 -0.01249 -0.01249 2.08037 R9 2.07322 -0.00362 0.00000 -0.01055 -0.01055 2.06268 R10 2.84755 -0.00658 0.00000 -0.02054 -0.02054 2.82700 R11 2.82010 -0.00598 0.00000 -0.01782 -0.01782 2.80227 R12 2.62076 -0.01072 0.00000 -0.02223 -0.02223 2.59853 R13 2.09169 -0.00458 0.00000 -0.01375 -0.01375 2.07793 R14 2.07054 -0.00391 0.00000 -0.01133 -0.01133 2.05921 R15 2.07099 -0.00402 0.00000 -0.01165 -0.01165 2.05934 R16 2.07145 -0.00385 0.00000 -0.01116 -0.01116 2.06029 R17 2.06617 -0.00365 0.00000 -0.01051 -0.01051 2.05566 R18 2.06966 -0.00385 0.00000 -0.01114 -0.01114 2.05852 R19 2.75046 -0.01785 0.00000 -0.04711 -0.04711 2.70336 R20 1.84845 -0.01165 0.00000 -0.02236 -0.02236 1.82609 R21 1.84752 -0.01088 0.00000 -0.02084 -0.02084 1.82669 A1 1.88243 0.00071 0.00000 0.00407 0.00406 1.88649 A2 1.90191 0.00076 0.00000 0.00423 0.00422 1.90613 A3 1.95056 -0.00106 0.00000 -0.00685 -0.00686 1.94370 A4 1.89318 0.00053 0.00000 0.00398 0.00398 1.89716 A5 1.90678 -0.00042 0.00000 -0.00234 -0.00235 1.90443 A6 1.92760 -0.00045 0.00000 -0.00261 -0.00262 1.92498 A7 1.96008 -0.00042 0.00000 -0.00473 -0.00473 1.95535 A8 1.94205 0.00055 0.00000 0.00293 0.00291 1.94495 A9 1.77740 0.00001 0.00000 0.00233 0.00232 1.77972 A10 1.94505 -0.00039 0.00000 -0.00409 -0.00409 1.94096 A11 1.92041 0.00021 0.00000 0.00114 0.00115 1.92156 A12 1.91168 0.00010 0.00000 0.00324 0.00324 1.91491 A13 1.88110 0.00062 0.00000 0.00263 0.00262 1.88372 A14 1.88236 0.00020 0.00000 -0.00090 -0.00091 1.88144 A15 2.03113 -0.00183 0.00000 -0.00994 -0.00995 2.02118 A16 1.84210 0.00013 0.00000 0.00713 0.00712 1.84922 A17 1.92357 0.00039 0.00000 0.00070 0.00070 1.92426 A18 1.89410 0.00065 0.00000 0.00199 0.00196 1.89606 A19 2.09534 -0.00074 0.00000 -0.00215 -0.00216 2.09318 A20 2.04657 -0.00019 0.00000 0.00013 0.00012 2.04669 A21 1.96067 0.00094 0.00000 0.00531 0.00531 1.96598 A22 1.95438 -0.00089 0.00000 -0.00549 -0.00550 1.94888 A23 1.93719 -0.00051 0.00000 -0.00335 -0.00336 1.93382 A24 1.93162 -0.00046 0.00000 -0.00252 -0.00253 1.92909 A25 1.87429 0.00065 0.00000 0.00341 0.00340 1.87768 A26 1.86874 0.00078 0.00000 0.00519 0.00519 1.87393 A27 1.89481 0.00054 0.00000 0.00346 0.00345 1.89827 A28 1.92142 -0.00071 0.00000 -0.00473 -0.00474 1.91668 A29 1.93871 -0.00070 0.00000 -0.00433 -0.00434 1.93437 A30 1.92374 -0.00047 0.00000 -0.00244 -0.00244 1.92130 A31 1.89305 0.00064 0.00000 0.00309 0.00308 1.89613 A32 1.89288 0.00062 0.00000 0.00392 0.00392 1.89680 A33 1.89302 0.00069 0.00000 0.00489 0.00489 1.89791 A34 1.92147 -0.00334 0.00000 -0.01319 -0.01319 1.90828 A35 1.76988 -0.00099 0.00000 -0.00604 -0.00604 1.76384 A36 1.88249 -0.00219 0.00000 -0.01341 -0.01341 1.86908 D1 0.95632 0.00018 0.00000 0.00469 0.00469 0.96101 D2 -3.13276 -0.00024 0.00000 -0.00211 -0.00212 -3.13488 D3 -1.09727 0.00012 0.00000 0.00415 0.00415 -1.09312 D4 -1.12551 0.00023 0.00000 0.00543 0.00543 -1.12008 D5 1.06860 -0.00019 0.00000 -0.00137 -0.00138 1.06722 D6 3.10408 0.00017 0.00000 0.00489 0.00489 3.10897 D7 3.07671 0.00011 0.00000 0.00359 0.00359 3.08030 D8 -1.01237 -0.00030 0.00000 -0.00321 -0.00322 -1.01558 D9 1.02312 0.00006 0.00000 0.00305 0.00305 1.02618 D10 3.10277 0.00039 0.00000 0.01019 0.01020 3.11296 D11 1.12162 -0.00016 0.00000 0.00108 0.00109 1.12271 D12 -1.01042 0.00009 0.00000 0.00606 0.00606 -1.00436 D13 0.91029 0.00030 0.00000 0.01318 0.01318 0.92347 D14 -1.07085 -0.00025 0.00000 0.00407 0.00407 -1.06678 D15 3.08029 0.00000 0.00000 0.00905 0.00904 3.08933 D16 -1.21381 0.00028 0.00000 0.01103 0.01103 -1.20277 D17 3.08824 -0.00027 0.00000 0.00192 0.00192 3.09016 D18 0.95619 -0.00001 0.00000 0.00690 0.00689 0.96309 D19 -1.11562 0.00023 0.00000 0.00563 0.00563 -1.10999 D20 3.07041 0.00035 0.00000 0.00767 0.00767 3.07808 D21 0.97177 0.00025 0.00000 0.00596 0.00597 0.97774 D22 1.08681 -0.00020 0.00000 -0.00152 -0.00151 1.08529 D23 -1.01034 -0.00008 0.00000 0.00052 0.00052 -1.00983 D24 -3.10899 -0.00018 0.00000 -0.00118 -0.00118 -3.11017 D25 -3.06722 -0.00013 0.00000 -0.00056 -0.00056 -3.06778 D26 1.11881 -0.00001 0.00000 0.00148 0.00147 1.12028 D27 -0.97983 -0.00011 0.00000 -0.00023 -0.00023 -0.98006 D28 -3.08944 -0.00077 0.00000 -0.03982 -0.03982 -3.12926 D29 1.11182 -0.00038 0.00000 -0.03612 -0.03611 1.07571 D30 -1.03202 -0.00010 0.00000 -0.03390 -0.03391 -1.06593 D31 2.92773 -0.00041 0.00000 -0.01819 -0.01819 2.90954 D32 -0.87043 -0.00005 0.00000 -0.01094 -0.01095 -0.88138 D33 -1.20738 -0.00064 0.00000 -0.02162 -0.02162 -1.22900 D34 1.27764 -0.00028 0.00000 -0.01438 -0.01438 1.26326 D35 0.80187 0.00009 0.00000 -0.01160 -0.01159 0.79027 D36 -2.99630 0.00045 0.00000 -0.00436 -0.00436 -3.00065 D37 1.25825 -0.00006 0.00000 0.00318 0.00318 1.26143 D38 -0.83619 0.00007 0.00000 0.00486 0.00486 -0.83133 D39 -2.94133 0.00003 0.00000 0.00441 0.00442 -2.93691 D40 -1.25645 -0.00005 0.00000 -0.00210 -0.00209 -1.25854 D41 2.93230 0.00008 0.00000 -0.00042 -0.00042 2.93188 D42 0.82716 0.00005 0.00000 -0.00086 -0.00086 0.82630 D43 0.68271 -0.00061 0.00000 -0.03492 -0.03493 0.64778 D44 -3.06685 -0.00085 0.00000 -0.03077 -0.03076 -3.09761 D45 -1.75638 0.00132 0.00000 0.14377 0.14377 -1.61261 Item Value Threshold Converged? Maximum Force 0.017850 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.266423 0.001800 NO RMS Displacement 0.042277 0.001200 NO Predicted change in Energy=-1.860791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.142055 -1.120710 1.913472 2 6 0 -0.977123 -1.345196 1.250979 3 1 0 -0.890168 -2.385073 0.937493 4 1 0 -1.911002 -1.222187 1.797249 5 6 0 -0.964083 -0.451722 0.021120 6 6 0 0.368612 -0.528787 -0.731310 7 1 0 0.293879 0.116694 -1.619968 8 1 0 0.480368 -1.546916 -1.108594 9 6 0 1.586353 -0.177048 0.063273 10 6 0 2.933691 -0.497990 -0.466508 11 1 0 3.207770 0.159683 -1.304037 12 1 0 2.972699 -1.525174 -0.828154 13 1 0 3.689362 -0.370206 0.308218 14 6 0 -2.131943 -0.756663 -0.898266 15 1 0 -2.046522 -1.774650 -1.279136 16 1 0 -2.149651 -0.070140 -1.741889 17 1 0 -3.070716 -0.665722 -0.353236 18 8 0 -1.132003 0.868816 0.605940 19 8 0 -1.158349 1.848515 -0.436166 20 1 0 -0.225365 2.096027 -0.481558 21 8 0 1.561136 1.005539 0.764490 22 1 0 0.662935 1.115070 1.104538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089325 0.000000 3 H 1.763752 1.089577 0.000000 4 H 1.775663 1.088885 1.770194 0.000000 5 C 2.168933 1.520204 2.140806 2.155204 0.000000 6 C 2.757902 2.531206 2.795574 3.474343 1.532374 7 H 3.769138 3.463367 3.768476 4.281527 2.144467 8 H 3.114794 2.780748 2.601413 3.777304 2.135918 9 C 2.702060 3.057226 3.431151 4.041099 2.565531 10 C 3.938565 4.354537 4.489343 5.396305 3.928431 11 H 4.817997 5.128948 5.319149 6.142424 4.419754 12 H 4.169148 4.467246 4.333437 5.552934 4.167952 13 H 4.221357 4.859578 5.042596 5.857232 4.663006 14 C 3.463821 2.509828 2.750225 2.744327 1.517286 15 H 3.774570 2.780203 2.573560 3.128534 2.147668 16 H 4.300675 3.458013 3.758231 3.729567 2.158559 17 H 3.731225 2.723660 3.062179 2.505829 2.150312 18 O 2.578343 2.311258 3.279666 2.529496 1.453971 19 O 3.920452 3.616503 4.458938 3.870897 2.353283 20 H 4.011297 3.925410 4.747202 4.364044 2.699891 21 O 2.956679 3.493621 4.187490 4.252658 3.008810 22 H 2.510198 2.960430 3.832889 3.545105 2.505158 6 7 8 9 10 6 C 0.000000 7 H 1.100883 0.000000 8 H 1.091522 1.750394 0.000000 9 C 1.495986 2.142446 2.114950 0.000000 10 C 2.578894 2.945660 2.744324 1.482899 0.000000 11 H 2.977050 2.931284 3.223260 2.147538 1.099594 12 H 2.789880 3.240182 2.508154 2.129328 1.089686 13 H 3.483267 3.935007 3.699953 2.126019 1.089756 14 C 2.516462 2.677353 2.737318 3.884101 5.090577 15 H 2.772213 3.028337 2.542856 4.189532 5.205069 16 H 2.751959 2.453693 3.082033 4.150635 5.258329 17 H 3.462755 3.679305 3.735943 4.701125 6.007818 18 O 2.448138 2.748362 3.372703 2.962732 4.421331 19 O 2.840825 2.551384 3.829687 3.447570 4.717181 20 H 2.702745 2.341656 3.763279 2.957370 4.087638 21 O 2.452282 2.842820 3.345375 1.375083 2.379047 22 H 2.481779 2.925046 3.466620 1.899080 3.197887 11 12 13 14 15 11 H 0.000000 12 H 1.766484 0.000000 13 H 1.764108 1.771693 0.000000 14 C 5.432944 5.162644 5.957563 0.000000 15 H 5.599094 5.045612 6.114943 1.090256 0.000000 16 H 5.380195 5.402824 6.195729 1.087808 1.769218 17 H 6.403492 6.122669 6.798788 1.089322 1.770872 18 O 4.794217 4.963506 4.986921 2.429958 3.373095 19 O 4.761130 5.347989 5.383042 2.819286 3.824497 20 H 4.026452 4.843639 4.693734 3.456374 4.351423 21 O 2.775911 3.306589 2.574919 4.416893 4.992099 22 H 3.631829 4.005146 3.464020 3.914837 4.623153 16 17 18 19 20 16 H 0.000000 17 H 1.769586 0.000000 18 O 2.725720 2.652063 0.000000 19 O 2.523655 3.159970 1.430555 0.000000 20 H 3.159682 3.967335 1.873683 0.966324 0.000000 21 O 4.605319 5.049404 2.701264 3.089948 2.435854 22 H 4.173429 4.385941 1.879107 2.495754 2.065685 21 22 21 O 0.000000 22 H 0.966640 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.146219 -1.108267 1.917215 2 6 0 -0.983252 -1.331845 1.256898 3 1 0 -0.902950 -2.374209 0.949965 4 1 0 -1.915860 -1.199644 1.803191 5 6 0 -0.965870 -0.446312 0.021362 6 6 0 0.365640 -0.536325 -0.731730 7 1 0 0.294045 0.103933 -1.624415 8 1 0 0.470817 -1.557501 -1.102619 9 6 0 1.586238 -0.187004 0.059530 10 6 0 2.931101 -0.519557 -0.469377 11 1 0 3.208433 0.131081 -1.311317 12 1 0 2.963491 -1.549242 -0.824507 13 1 0 3.688249 -0.391478 0.303857 14 6 0 -2.136415 -0.749937 -0.895040 15 1 0 -2.057574 -1.770832 -1.269493 16 1 0 -2.150693 -0.068702 -1.743003 17 1 0 -3.074115 -0.649781 -0.349778 18 8 0 -1.125169 0.878925 0.597906 19 8 0 -1.146473 1.852116 -0.450395 20 1 0 -0.212033 2.093614 -0.498180 21 8 0 1.568900 1.000154 0.753222 22 1 0 0.671698 1.117347 1.093353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3059449 1.1859595 1.0252189 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.0816646442 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.0670187405 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001913 -0.000364 0.003057 Ang= 0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.036824479 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000162305 -0.000057020 0.000062241 2 6 0.000291026 -0.001482831 -0.000190916 3 1 -0.000056570 -0.000084869 0.000439463 4 1 0.000002139 -0.000121413 0.000102441 5 6 -0.001109189 0.000928842 0.003325442 6 6 0.000756756 -0.001389590 0.000013401 7 1 0.000283564 -0.000499184 -0.000532888 8 1 -0.000016491 0.000447931 -0.000158734 9 6 0.001821039 0.001965560 0.000089426 10 6 0.000287280 -0.000856439 -0.000068118 11 1 0.000053710 0.000046782 -0.000037934 12 1 0.000130506 0.000073720 -0.000007661 13 1 0.000163532 -0.000045854 -0.000095512 14 6 -0.000629081 -0.000354451 -0.000371250 15 1 -0.000167091 0.000094083 -0.000051404 16 1 -0.000169884 -0.000129672 -0.000094883 17 1 -0.000131319 -0.000071719 -0.000200143 18 8 -0.001276499 0.001609440 -0.006589545 19 8 0.001223103 -0.001639726 0.005170565 20 1 -0.000733210 0.002713661 -0.001674846 21 8 -0.000931340 -0.001855289 -0.001143170 22 1 0.000370322 0.000708038 0.002014026 ------------------------------------------------------------------- Cartesian Forces: Max 0.006589545 RMS 0.001390156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008470878 RMS 0.001301137 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.86D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8764D-01 Trust test= 7.78D-01 RLast= 1.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00332 0.00379 0.00616 0.00690 Eigenvalues --- 0.00848 0.00868 0.01674 0.01952 0.03713 Eigenvalues --- 0.04002 0.05398 0.05510 0.05618 0.05722 Eigenvalues --- 0.05759 0.05782 0.06951 0.07262 0.07328 Eigenvalues --- 0.09822 0.13176 0.15340 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16474 0.16838 Eigenvalues --- 0.21305 0.21918 0.22642 0.23946 0.28286 Eigenvalues --- 0.29323 0.30233 0.31893 0.32891 0.33005 Eigenvalues --- 0.33421 0.34003 0.34117 0.34149 0.34178 Eigenvalues --- 0.34205 0.34253 0.34297 0.34398 0.34818 Eigenvalues --- 0.36128 0.38369 0.47407 0.51517 0.51889 RFO step: Lambda=-1.30884755D-03 EMin= 2.27077005D-03 Quartic linear search produced a step of -0.17003. Iteration 1 RMS(Cart)= 0.09562807 RMS(Int)= 0.00319022 Iteration 2 RMS(Cart)= 0.00412607 RMS(Int)= 0.00002453 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00002408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 -0.00010 0.00163 -0.00574 -0.00410 2.05442 R2 2.05900 -0.00005 0.00188 -0.00645 -0.00457 2.05443 R3 2.05770 0.00004 0.00187 -0.00622 -0.00434 2.05335 R4 2.87277 0.00136 0.00404 -0.00972 -0.00569 2.86708 R5 2.89577 0.00257 0.00451 -0.00754 -0.00303 2.89273 R6 2.86725 0.00137 0.00383 -0.00905 -0.00521 2.86204 R7 2.74761 0.00128 0.00474 -0.01297 -0.00823 2.73937 R8 2.08037 0.00012 0.00212 -0.00685 -0.00473 2.07564 R9 2.06268 -0.00036 0.00179 -0.00693 -0.00513 2.05754 R10 2.82700 0.00195 0.00349 -0.00665 -0.00315 2.82385 R11 2.80227 0.00082 0.00303 -0.00815 -0.00512 2.79716 R12 2.59853 -0.00053 0.00378 -0.01363 -0.00985 2.58868 R13 2.07793 0.00007 0.00234 -0.00770 -0.00536 2.07257 R14 2.05921 -0.00006 0.00193 -0.00664 -0.00471 2.05450 R15 2.05934 0.00004 0.00198 -0.00657 -0.00459 2.05475 R16 2.06029 -0.00008 0.00190 -0.00659 -0.00469 2.05559 R17 2.05566 -0.00001 0.00179 -0.00603 -0.00424 2.05142 R18 2.05852 0.00001 0.00189 -0.00636 -0.00446 2.05406 R19 2.70336 -0.00182 0.00801 -0.03098 -0.02297 2.68039 R20 1.82609 0.00007 0.00380 -0.01267 -0.00887 1.81722 R21 1.82669 0.00044 0.00354 -0.01119 -0.00765 1.81903 A1 1.88649 -0.00027 -0.00069 0.00149 0.00081 1.88730 A2 1.90613 -0.00015 -0.00072 0.00096 0.00024 1.90637 A3 1.94370 0.00005 0.00117 -0.00376 -0.00259 1.94110 A4 1.89716 -0.00033 -0.00068 0.00074 0.00006 1.89722 A5 1.90443 0.00062 0.00040 0.00219 0.00259 1.90702 A6 1.92498 0.00007 0.00045 -0.00146 -0.00101 1.92397 A7 1.95535 -0.00092 0.00080 -0.00839 -0.00764 1.94771 A8 1.94495 0.00005 -0.00049 -0.00289 -0.00342 1.94153 A9 1.77972 0.00063 -0.00039 0.00829 0.00792 1.78763 A10 1.94096 0.00026 0.00069 -0.00436 -0.00371 1.93725 A11 1.92156 0.00096 -0.00020 0.01166 0.01149 1.93305 A12 1.91491 -0.00095 -0.00055 -0.00293 -0.00346 1.91145 A13 1.88372 -0.00079 -0.00045 0.00229 0.00179 1.88551 A14 1.88144 -0.00051 0.00016 -0.00371 -0.00353 1.87791 A15 2.02118 0.00285 0.00169 0.00686 0.00853 2.02971 A16 1.84922 0.00003 -0.00121 -0.00241 -0.00361 1.84561 A17 1.92426 -0.00045 -0.00012 0.00374 0.00357 1.92784 A18 1.89606 -0.00135 -0.00033 -0.00768 -0.00800 1.88807 A19 2.09318 -0.00166 0.00037 -0.00372 -0.00346 2.08972 A20 2.04669 0.00171 -0.00002 0.01052 0.01043 2.05712 A21 1.96598 0.00010 -0.00090 0.00723 0.00624 1.97222 A22 1.94888 -0.00005 0.00094 -0.00350 -0.00256 1.94631 A23 1.93382 0.00015 0.00057 -0.00110 -0.00053 1.93330 A24 1.92909 0.00024 0.00043 -0.00017 0.00026 1.92935 A25 1.87768 -0.00008 -0.00058 0.00147 0.00089 1.87857 A26 1.87393 -0.00012 -0.00088 0.00224 0.00136 1.87529 A27 1.89827 -0.00017 -0.00059 0.00130 0.00072 1.89898 A28 1.91668 0.00014 0.00081 -0.00211 -0.00130 1.91538 A29 1.93437 0.00024 0.00074 -0.00119 -0.00045 1.93391 A30 1.92130 0.00027 0.00042 0.00008 0.00049 1.92179 A31 1.89613 -0.00021 -0.00052 0.00053 0.00000 1.89613 A32 1.89680 -0.00023 -0.00067 0.00098 0.00031 1.89711 A33 1.89791 -0.00024 -0.00083 0.00180 0.00097 1.89888 A34 1.90828 0.00847 0.00224 0.02056 0.02281 1.93109 A35 1.76384 0.00573 0.00103 0.02617 0.02719 1.79104 A36 1.86908 0.00286 0.00228 0.00710 0.00938 1.87846 D1 0.96101 0.00055 -0.00080 0.01541 0.01459 0.97560 D2 -3.13488 0.00022 0.00036 0.00096 0.00133 -3.13355 D3 -1.09312 -0.00051 -0.00071 0.00085 0.00015 -1.09298 D4 -1.12008 0.00045 -0.00092 0.01447 0.01354 -1.10655 D5 1.06722 0.00013 0.00023 0.00002 0.00027 1.06749 D6 3.10897 -0.00061 -0.00083 -0.00009 -0.00091 3.10806 D7 3.08030 0.00043 -0.00061 0.01310 0.01247 3.09277 D8 -1.01558 0.00011 0.00055 -0.00135 -0.00079 -1.01638 D9 1.02618 -0.00063 -0.00052 -0.00146 -0.00198 1.02420 D10 3.11296 -0.00052 -0.00173 0.07884 0.07711 -3.09311 D11 1.12271 0.00010 -0.00019 0.08235 0.08218 1.20489 D12 -1.00436 0.00031 -0.00103 0.09055 0.08954 -0.91482 D13 0.92347 -0.00009 -0.00224 0.09244 0.09018 1.01365 D14 -1.06678 0.00053 -0.00069 0.09595 0.09524 -0.97154 D15 3.08933 0.00074 -0.00154 0.10415 0.10261 -3.09124 D16 -1.20277 0.00029 -0.00188 0.09109 0.08920 -1.11357 D17 3.09016 0.00091 -0.00033 0.09460 0.09427 -3.09876 D18 0.96309 0.00112 -0.00117 0.10280 0.10163 1.06472 D19 -1.10999 0.00041 -0.00096 0.01010 0.00915 -1.10084 D20 3.07808 0.00043 -0.00130 0.01157 0.01027 3.08835 D21 0.97774 0.00040 -0.00102 0.01004 0.00903 0.98677 D22 1.08529 -0.00056 0.00026 -0.00647 -0.00622 1.07907 D23 -1.00983 -0.00054 -0.00009 -0.00500 -0.00509 -1.01492 D24 -3.11017 -0.00058 0.00020 -0.00653 -0.00634 -3.11651 D25 -3.06778 0.00017 0.00010 0.00335 0.00345 -3.06434 D26 1.12028 0.00019 -0.00025 0.00482 0.00457 1.12486 D27 -0.98006 0.00015 0.00004 0.00329 0.00333 -0.97673 D28 -3.12926 0.00083 0.00677 0.05999 0.06680 -3.06246 D29 1.07571 0.00113 0.00614 0.06002 0.06612 1.14183 D30 -1.06593 0.00081 0.00577 0.05972 0.06548 -1.00045 D31 2.90954 0.00008 0.00309 0.01217 0.01524 2.92478 D32 -0.88138 0.00038 0.00186 0.03765 0.03950 -0.84188 D33 -1.22900 0.00080 0.00368 0.02344 0.02712 -1.20187 D34 1.26326 0.00111 0.00245 0.04892 0.05139 1.31465 D35 0.79027 -0.00018 0.00197 0.01822 0.02019 0.81046 D36 -3.00065 0.00012 0.00074 0.04370 0.04445 -2.95620 D37 1.26143 0.00045 -0.00054 0.01382 0.01327 1.27470 D38 -0.83133 0.00047 -0.00083 0.01504 0.01420 -0.81713 D39 -2.93691 0.00043 -0.00075 0.01424 0.01348 -2.92343 D40 -1.25854 -0.00044 0.00036 -0.01195 -0.01157 -1.27011 D41 2.93188 -0.00042 0.00007 -0.01073 -0.01064 2.92124 D42 0.82630 -0.00046 0.00015 -0.01152 -0.01136 0.81494 D43 0.64778 0.00145 0.00594 0.02213 0.02800 0.67578 D44 -3.09761 0.00104 0.00523 0.04173 0.04704 -3.05058 D45 -1.61261 -0.00166 -0.02445 -0.09996 -0.12440 -1.73701 Item Value Threshold Converged? Maximum Force 0.008471 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.391054 0.001800 NO RMS Displacement 0.095978 0.001200 NO Predicted change in Energy=-8.139501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.130010 -1.016136 1.916427 2 6 0 -0.952065 -1.283391 1.257107 3 1 0 -0.832407 -2.325792 0.972512 4 1 0 -1.890819 -1.174153 1.793276 5 6 0 -0.957317 -0.421124 0.008769 6 6 0 0.378429 -0.498334 -0.734921 7 1 0 0.328184 0.182167 -1.595639 8 1 0 0.464244 -1.499430 -1.154371 9 6 0 1.603969 -0.225801 0.075486 10 6 0 2.937990 -0.544479 -0.481112 11 1 0 3.226715 0.165709 -1.265428 12 1 0 2.945386 -1.539604 -0.918903 13 1 0 3.696827 -0.497923 0.296244 14 6 0 -2.108968 -0.785408 -0.904899 15 1 0 -1.994098 -1.810547 -1.250070 16 1 0 -2.137741 -0.129390 -1.769342 17 1 0 -3.051440 -0.701415 -0.369946 18 8 0 -1.168791 0.907583 0.548398 19 8 0 -1.307670 1.855739 -0.497341 20 1 0 -0.432302 2.251557 -0.539658 21 8 0 1.609121 0.887303 0.873934 22 1 0 0.730588 0.975029 1.257426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087154 0.000000 3 H 1.760550 1.087158 0.000000 4 H 1.772170 1.086587 1.766399 0.000000 5 C 2.162785 1.517194 2.138262 2.150104 0.000000 6 C 2.748868 2.520853 2.778679 3.463813 1.530769 7 H 3.739048 3.453267 3.772563 4.271806 2.142568 8 H 3.164888 2.804965 2.624464 3.786919 2.129901 9 C 2.649599 3.007995 3.339244 4.007958 2.569590 10 C 3.922152 4.324341 4.416107 5.374638 3.927928 11 H 4.773737 5.091687 5.262360 6.110652 4.412944 12 H 4.215587 4.471106 4.297355 5.556829 4.164452 13 H 4.187865 4.811695 4.930761 5.824104 4.663646 14 C 3.453896 2.502135 2.743549 2.734750 1.514527 15 H 3.759338 2.765802 2.560249 3.110888 2.142449 16 H 4.289779 3.449194 3.747778 3.720854 2.154110 17 H 3.723078 2.719076 3.060213 2.500010 2.146472 18 O 2.579005 2.312921 3.278375 2.530745 1.449615 19 O 3.932026 3.613679 4.457751 3.842816 2.358601 20 H 4.098970 3.999296 4.837238 4.393785 2.778423 21 O 2.781088 3.379113 4.036677 4.164658 3.007839 22 H 2.267080 2.816342 3.663271 3.431894 2.521391 6 7 8 9 10 6 C 0.000000 7 H 1.098381 0.000000 8 H 1.088805 1.743846 0.000000 9 C 1.494317 2.141664 2.105624 0.000000 10 C 2.572528 2.929381 2.735805 1.480192 0.000000 11 H 2.972394 2.917326 3.227424 2.141176 1.096759 12 H 2.776213 3.205029 2.492613 2.124685 1.087194 13 H 3.474920 3.922945 3.681968 2.121989 1.087328 14 C 2.509671 2.711648 2.682068 3.880750 5.070447 15 H 2.759740 3.079500 2.479798 4.149049 5.149730 16 H 2.745407 2.491591 3.004252 4.172899 5.253083 17 H 3.455207 3.702013 3.689470 4.700793 5.992518 18 O 2.453039 2.713680 3.370451 3.032558 4.475939 19 O 2.905346 2.585173 3.850783 3.624719 4.877186 20 H 2.873554 2.444547 3.905327 3.265288 4.379511 21 O 2.454182 2.869984 3.334855 1.369871 2.377402 22 H 2.502851 2.988401 3.465639 1.897833 3.194377 11 12 13 14 15 11 H 0.000000 12 H 1.762759 0.000000 13 H 1.760748 1.768148 0.000000 14 C 5.431770 5.110333 5.935710 0.000000 15 H 5.582357 4.957982 6.041581 1.087772 0.000000 16 H 5.396147 5.343232 6.200375 1.085564 1.765379 17 H 6.400705 6.079954 6.784123 1.086960 1.767135 18 O 4.812569 5.006810 5.070825 2.421203 3.362120 19 O 4.899674 5.458439 5.586994 2.789953 3.805185 20 H 4.273864 5.091710 5.030714 3.488233 4.409601 21 O 2.777441 3.299962 2.571205 4.448191 4.977246 22 H 3.640116 3.995638 3.448483 3.979682 4.633669 16 17 18 19 20 16 H 0.000000 17 H 1.766457 0.000000 18 O 2.717738 2.641325 0.000000 19 O 2.499548 3.097741 1.418400 0.000000 20 H 3.176407 3.950789 1.879508 0.961630 0.000000 21 O 4.696760 5.078592 2.796995 3.365403 2.833168 22 H 4.313744 4.445509 2.028525 2.830081 2.492258 21 22 21 O 0.000000 22 H 0.962591 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030282 -1.005318 1.921078 2 6 0 -0.852813 -1.315143 1.281271 3 1 0 -0.689128 -2.351885 0.997922 4 1 0 -1.783663 -1.248865 1.837864 5 6 0 -0.927449 -0.460097 0.030189 6 6 0 0.393685 -0.476180 -0.742855 7 1 0 0.291502 0.196986 -1.604741 8 1 0 0.518592 -1.473945 -1.160421 9 6 0 1.622217 -0.140856 0.038970 10 6 0 2.957466 -0.397314 -0.546101 11 1 0 3.194024 0.322257 -1.339284 12 1 0 3.003368 -1.392993 -0.980275 13 1 0 3.730171 -0.310422 0.213938 14 6 0 -2.080037 -0.883984 -0.856182 15 1 0 -1.923309 -1.904003 -1.200049 16 1 0 -2.159675 -0.234251 -1.722181 17 1 0 -3.013403 -0.843107 -0.300628 18 8 0 -1.191047 0.859389 0.569501 19 8 0 -1.398798 1.794727 -0.476366 20 1 0 -0.544782 2.232198 -0.539681 21 8 0 1.591109 0.974988 0.832993 22 1 0 0.718059 1.021963 1.235682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3133748 1.1496003 1.0138152 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2095414649 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.1948389406 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 0.000084 -0.007680 -0.026074 Ang= 3.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035996272 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000541204 -0.000898473 0.001690103 2 6 -0.000686494 0.000130172 0.000708794 3 1 0.000578327 -0.001274514 -0.000111221 4 1 -0.001263768 -0.000005736 0.001044836 5 6 -0.000647869 0.001363004 -0.000584579 6 6 0.000810224 -0.000108952 0.000584271 7 1 -0.000241657 0.001223545 -0.001691639 8 1 0.000149338 -0.001353576 -0.001151756 9 6 0.000294229 -0.000624646 -0.000014465 10 6 -0.000159579 0.000070299 0.000183413 11 1 0.001006517 0.001069050 -0.001502921 12 1 0.000195918 -0.001384882 -0.000747973 13 1 0.001410272 0.000034168 0.000986644 14 6 -0.000594004 -0.001022125 -0.000971711 15 1 -0.000310386 -0.001427843 -0.000644559 16 1 -0.000358430 0.000618162 -0.001332743 17 1 -0.001547523 0.000243360 0.000492165 18 8 0.000908481 -0.000960105 0.003075001 19 8 -0.001664052 -0.000172382 -0.001029722 20 1 0.002970643 0.000518718 0.000970216 21 8 0.000142318 -0.000742513 0.001250615 22 1 -0.001533706 0.004705271 -0.001202770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705271 RMS 0.001195419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005168870 RMS 0.001621355 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.28D-04 DEPred=-8.14D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 3.46D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71852. Iteration 1 RMS(Cart)= 0.06859935 RMS(Int)= 0.00160577 Iteration 2 RMS(Cart)= 0.00214638 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05442 0.00121 0.00295 0.00000 0.00295 2.05737 R2 2.05443 0.00131 0.00328 0.00000 0.00328 2.05772 R3 2.05335 0.00161 0.00312 0.00000 0.00312 2.05647 R4 2.86708 0.00390 0.00409 0.00000 0.00409 2.87117 R5 2.89273 0.00327 0.00218 0.00000 0.00218 2.89491 R6 2.86204 0.00400 0.00375 0.00000 0.00375 2.86579 R7 2.73937 0.00024 0.00591 0.00000 0.00591 2.74529 R8 2.07564 0.00209 0.00340 0.00000 0.00340 2.07904 R9 2.05754 0.00170 0.00369 0.00000 0.00369 2.06123 R10 2.82385 0.00112 0.00227 0.00000 0.00227 2.82612 R11 2.79716 0.00266 0.00368 0.00000 0.00368 2.80083 R12 2.58868 0.00324 0.00708 0.00000 0.00708 2.59576 R13 2.07257 0.00203 0.00385 0.00000 0.00385 2.07642 R14 2.05450 0.00157 0.00338 0.00000 0.00338 2.05788 R15 2.05475 0.00169 0.00330 0.00000 0.00330 2.05805 R16 2.05559 0.00152 0.00337 0.00000 0.00337 2.05896 R17 2.05142 0.00144 0.00305 0.00000 0.00305 2.05447 R18 2.05406 0.00160 0.00321 0.00000 0.00321 2.05726 R19 2.68039 0.00015 0.01650 0.00000 0.01650 2.69689 R20 1.81722 0.00288 0.00637 0.00000 0.00637 1.82359 R21 1.81903 0.00135 0.00550 0.00000 0.00550 1.82453 A1 1.88730 -0.00107 -0.00058 0.00000 -0.00058 1.88672 A2 1.90637 -0.00099 -0.00017 0.00000 -0.00017 1.90619 A3 1.94110 0.00217 0.00186 0.00000 0.00186 1.94297 A4 1.89722 -0.00010 -0.00004 0.00000 -0.00004 1.89718 A5 1.90702 -0.00016 -0.00186 0.00000 -0.00186 1.90516 A6 1.92397 0.00008 0.00073 0.00000 0.00073 1.92469 A7 1.94771 0.00235 0.00549 0.00000 0.00550 1.95321 A8 1.94153 -0.00121 0.00246 0.00000 0.00247 1.94400 A9 1.78763 -0.00130 -0.00569 0.00000 -0.00569 1.78194 A10 1.93725 -0.00101 0.00266 0.00000 0.00267 1.93993 A11 1.93305 -0.00114 -0.00825 0.00000 -0.00826 1.92479 A12 1.91145 0.00233 0.00248 0.00000 0.00248 1.91393 A13 1.88551 0.00141 -0.00129 0.00000 -0.00128 1.88423 A14 1.87791 -0.00132 0.00254 0.00000 0.00253 1.88045 A15 2.02971 -0.00014 -0.00613 0.00000 -0.00612 2.02358 A16 1.84561 -0.00021 0.00260 0.00000 0.00260 1.84820 A17 1.92784 -0.00168 -0.00257 0.00000 -0.00256 1.92528 A18 1.88807 0.00193 0.00574 0.00000 0.00574 1.89381 A19 2.08972 0.00207 0.00249 0.00000 0.00251 2.09223 A20 2.05712 -0.00166 -0.00750 0.00000 -0.00748 2.04964 A21 1.97222 -0.00076 -0.00448 0.00000 -0.00446 1.96775 A22 1.94631 0.00066 0.00184 0.00000 0.00184 1.94816 A23 1.93330 0.00010 0.00038 0.00000 0.00038 1.93368 A24 1.92935 0.00029 -0.00019 0.00000 -0.00019 1.92917 A25 1.87857 -0.00040 -0.00064 0.00000 -0.00064 1.87793 A26 1.87529 -0.00046 -0.00098 0.00000 -0.00098 1.87431 A27 1.89898 -0.00024 -0.00052 0.00000 -0.00052 1.89847 A28 1.91538 0.00057 0.00093 0.00000 0.00093 1.91632 A29 1.93391 0.00046 0.00033 0.00000 0.00033 1.93424 A30 1.92179 0.00019 -0.00035 0.00000 -0.00035 1.92144 A31 1.89613 -0.00047 0.00000 0.00000 0.00000 1.89613 A32 1.89711 -0.00037 -0.00023 0.00000 -0.00023 1.89689 A33 1.89888 -0.00042 -0.00070 0.00000 -0.00070 1.89818 A34 1.93109 0.00061 -0.01639 0.00000 -0.01639 1.91470 A35 1.79104 -0.00240 -0.01954 0.00000 -0.01954 1.77150 A36 1.87846 0.00517 -0.00674 0.00000 -0.00674 1.87172 D1 0.97560 -0.00023 -0.01049 0.00000 -0.01048 0.96512 D2 -3.13355 -0.00070 -0.00096 0.00000 -0.00096 -3.13451 D3 -1.09298 0.00075 -0.00010 0.00000 -0.00010 -1.09308 D4 -1.10655 -0.00014 -0.00973 0.00000 -0.00972 -1.11627 D5 1.06749 -0.00062 -0.00020 0.00000 -0.00020 1.06729 D6 3.10806 0.00084 0.00066 0.00000 0.00065 3.10872 D7 3.09277 0.00003 -0.00896 0.00000 -0.00896 3.08382 D8 -1.01638 -0.00044 0.00057 0.00000 0.00057 -1.01581 D9 1.02420 0.00101 0.00142 0.00000 0.00142 1.02562 D10 -3.09311 -0.00103 -0.05541 0.00000 -0.05541 3.13467 D11 1.20489 -0.00082 -0.05905 0.00000 -0.05905 1.14584 D12 -0.91482 -0.00222 -0.06434 0.00000 -0.06434 -0.97916 D13 1.01365 -0.00044 -0.06479 0.00000 -0.06479 0.94886 D14 -0.97154 -0.00023 -0.06843 0.00000 -0.06843 -1.03997 D15 -3.09124 -0.00163 -0.07373 0.00000 -0.07373 3.11821 D16 -1.11357 -0.00193 -0.06409 0.00000 -0.06409 -1.17766 D17 -3.09876 -0.00172 -0.06773 0.00000 -0.06773 3.11670 D18 1.06472 -0.00311 -0.07303 0.00000 -0.07303 0.99169 D19 -1.10084 -0.00067 -0.00657 0.00000 -0.00657 -1.10741 D20 3.08835 -0.00075 -0.00738 0.00000 -0.00738 3.08097 D21 0.98677 -0.00065 -0.00649 0.00000 -0.00649 0.98028 D22 1.07907 0.00075 0.00447 0.00000 0.00447 1.08354 D23 -1.01492 0.00068 0.00366 0.00000 0.00366 -1.01126 D24 -3.11651 0.00077 0.00455 0.00000 0.00455 -3.11195 D25 -3.06434 0.00023 -0.00248 0.00000 -0.00248 -3.06681 D26 1.12486 0.00015 -0.00329 0.00000 -0.00329 1.12157 D27 -0.97673 0.00025 -0.00239 0.00000 -0.00239 -0.97912 D28 -3.06246 -0.00105 -0.04800 0.00000 -0.04801 -3.11047 D29 1.14183 -0.00254 -0.04751 0.00000 -0.04750 1.09433 D30 -1.00045 -0.00209 -0.04705 0.00000 -0.04705 -1.04750 D31 2.92478 -0.00159 -0.01095 0.00000 -0.01094 2.91384 D32 -0.84188 -0.00248 -0.02838 0.00000 -0.02838 -0.87026 D33 -1.20187 -0.00120 -0.01949 0.00000 -0.01949 -1.22136 D34 1.31465 -0.00209 -0.03692 0.00000 -0.03693 1.27772 D35 0.81046 -0.00126 -0.01451 0.00000 -0.01451 0.79596 D36 -2.95620 -0.00215 -0.03194 0.00000 -0.03194 -2.98814 D37 1.27470 -0.00061 -0.00953 0.00000 -0.00953 1.26517 D38 -0.81713 -0.00060 -0.01020 0.00000 -0.01020 -0.82733 D39 -2.92343 -0.00056 -0.00968 0.00000 -0.00968 -2.93311 D40 -1.27011 0.00061 0.00832 0.00000 0.00831 -1.26180 D41 2.92124 0.00061 0.00764 0.00000 0.00764 2.92888 D42 0.81494 0.00065 0.00816 0.00000 0.00816 0.82310 D43 0.67578 -0.00356 -0.02011 0.00000 -0.02010 0.65568 D44 -3.05058 -0.00338 -0.03380 0.00000 -0.03381 -3.08439 D45 -1.73701 -0.00030 0.08938 0.00000 0.08938 -1.64762 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.284099 0.001800 NO RMS Displacement 0.068920 0.001200 NO Predicted change in Energy=-5.294365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.138449 -1.091490 1.914426 2 6 0 -0.969987 -1.328145 1.252733 3 1 0 -0.873733 -2.368903 0.947360 4 1 0 -1.905278 -1.209049 1.796158 5 6 0 -0.962314 -0.443367 0.017600 6 6 0 0.371192 -0.520377 -0.732479 7 1 0 0.303205 0.135119 -1.613442 8 1 0 0.475575 -1.533976 -1.121673 9 6 0 1.591437 -0.190789 0.066860 10 6 0 2.934959 -0.511365 -0.470644 11 1 0 3.212886 0.161502 -1.293663 12 1 0 2.964941 -1.530223 -0.853942 13 1 0 3.691860 -0.406389 0.305346 14 6 0 -2.125788 -0.765182 -0.900313 15 1 0 -2.032003 -1.785378 -1.271175 16 1 0 -2.146814 -0.087157 -1.749897 17 1 0 -3.065603 -0.676233 -0.358087 18 8 0 -1.142600 0.879739 0.589748 19 8 0 -1.201126 1.851387 -0.453892 20 1 0 -0.281963 2.141946 -0.497994 21 8 0 1.575051 0.973184 0.796051 22 1 0 0.682377 1.077306 1.148872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088714 0.000000 3 H 1.762851 1.088897 0.000000 4 H 1.774681 1.088238 1.769126 0.000000 5 C 2.167202 1.519357 2.140091 2.153769 0.000000 6 C 2.755360 2.528303 2.790832 3.471395 1.531922 7 H 3.761048 3.460797 3.770015 4.278967 2.143941 8 H 3.129013 2.787440 2.607419 3.779918 2.134220 9 C 2.686497 3.043151 3.405367 4.031667 2.566684 10 C 3.933312 4.345775 4.468480 5.390088 3.928325 11 H 4.805546 5.118556 5.303356 6.133597 4.417869 12 H 4.181792 4.467950 4.322440 5.553847 4.167034 13 H 4.210673 4.845616 5.010816 5.847626 4.663207 14 C 3.461032 2.507670 2.748355 2.741641 1.516509 15 H 3.770289 2.776158 2.569822 3.123579 2.146199 16 H 4.297613 3.455540 3.755302 3.727128 2.157307 17 H 3.728938 2.722377 3.061636 2.504200 2.149231 18 O 2.578533 2.311730 3.279307 2.529850 1.452745 19 O 3.924123 3.615995 4.458873 3.863266 2.354832 20 H 4.036765 3.947145 4.773573 4.373494 2.722601 21 O 2.906841 3.461487 4.145960 4.227889 3.008459 22 H 2.442028 2.920152 3.786613 3.513169 2.509428 6 7 8 9 10 6 C 0.000000 7 H 1.100179 0.000000 8 H 1.090757 1.748550 0.000000 9 C 1.495516 2.142235 2.112323 0.000000 10 C 2.577119 2.941098 2.741923 1.482137 0.000000 11 H 2.975754 2.927319 3.224453 2.145747 1.098796 12 H 2.786051 3.230332 2.503725 2.128021 1.088985 13 H 3.480935 3.931661 3.694905 2.124884 1.089073 14 C 2.514558 2.686839 2.721605 3.883698 5.085292 15 H 2.768712 3.042803 2.524579 4.178800 5.189862 16 H 2.750122 2.463863 3.060209 4.157628 5.257457 17 H 3.460639 3.685523 3.722732 4.701517 6.003882 18 O 2.449526 2.738404 3.372459 2.982348 4.436901 19 O 2.859207 2.559911 3.836398 3.498582 4.763411 20 H 2.751283 2.369388 3.804634 3.044724 4.170059 21 O 2.452836 2.850544 3.342509 1.373616 2.378603 22 H 2.487751 2.943104 3.466545 1.898738 3.197004 11 12 13 14 15 11 H 0.000000 12 H 1.765436 0.000000 13 H 1.763163 1.770696 0.000000 14 C 5.432762 5.148103 5.952089 0.000000 15 H 5.594614 5.020820 6.095050 1.089557 0.000000 16 H 5.384828 5.386578 6.198068 1.087177 1.768137 17 H 6.402853 6.110862 6.795312 1.088657 1.769820 18 O 4.799308 4.976350 5.010689 2.427490 3.370004 19 O 4.800462 5.380655 5.441995 2.810823 3.818949 20 H 4.095024 4.914663 4.788594 3.465969 4.368561 21 O 2.776371 3.304742 2.573886 4.426712 4.989382 22 H 3.634302 4.002571 3.459750 3.934426 4.628114 16 17 18 19 20 16 H 0.000000 17 H 1.768706 0.000000 18 O 2.723468 2.649035 0.000000 19 O 2.516329 3.142343 1.427134 0.000000 20 H 3.164464 3.963630 1.875378 0.965003 0.000000 21 O 4.632328 5.058487 2.727072 3.168716 2.547364 22 H 4.214636 4.403769 1.918904 2.591455 2.185309 21 22 21 O 0.000000 22 H 0.965501 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.111659 -1.080013 1.918851 2 6 0 -0.945444 -1.328557 1.264383 3 1 0 -0.841313 -2.370152 0.964498 4 1 0 -1.878053 -1.215166 1.813604 5 6 0 -0.954811 -0.451138 0.024022 6 6 0 0.374152 -0.519872 -0.734871 7 1 0 0.293781 0.129670 -1.619194 8 1 0 0.485570 -1.534733 -1.118790 9 6 0 1.596676 -0.173863 0.053978 10 6 0 2.939464 -0.484781 -0.490981 11 1 0 3.205217 0.185785 -1.319877 12 1 0 2.976578 -1.505577 -0.868454 13 1 0 3.700671 -0.367939 0.279078 14 6 0 -2.121463 -0.789541 -0.883837 15 1 0 -2.020452 -1.810991 -1.249313 16 1 0 -2.154876 -0.116835 -1.737244 17 1 0 -3.058316 -0.706346 -0.335605 18 8 0 -1.143834 0.873577 0.589590 19 8 0 -1.218907 1.838370 -0.459337 20 1 0 -0.302903 2.137436 -0.511564 21 8 0 1.574157 0.994235 0.776379 22 1 0 0.682985 1.091921 1.134795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3061383 1.1759878 1.0219945 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4939906254 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4792764379 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000153 -0.002162 -0.007538 Ang= 0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.000075 0.005523 0.018539 Ang= 2.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037018748 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000078908 -0.000263079 0.000491571 2 6 0.000040120 -0.001019550 0.000086434 3 1 0.000110977 -0.000416447 0.000274800 4 1 -0.000357675 -0.000091923 0.000364306 5 6 -0.000960996 0.001021341 0.002201092 6 6 0.000774607 -0.000996054 0.000217506 7 1 0.000126062 -0.000015190 -0.000868225 8 1 0.000023357 -0.000066598 -0.000426661 9 6 0.001381958 0.001284530 0.000145064 10 6 0.000145826 -0.000590820 -0.000020171 11 1 0.000322252 0.000317106 -0.000468726 12 1 0.000160554 -0.000344769 -0.000195049 13 1 0.000510544 0.000000195 0.000206402 14 6 -0.000614901 -0.000531478 -0.000546271 15 1 -0.000217251 -0.000325752 -0.000227555 16 1 -0.000220234 0.000088929 -0.000433775 17 1 -0.000523260 0.000017918 -0.000000532 18 8 -0.000694699 0.000797791 -0.003892201 19 8 0.000831584 -0.001143193 0.003658886 20 1 0.000215367 0.001871879 -0.000828328 21 8 -0.000756918 -0.001627005 -0.000368869 22 1 -0.000376182 0.002032170 0.000630303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003892201 RMS 0.000967373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006305320 RMS 0.000981086 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00361 0.00379 0.00548 0.00718 Eigenvalues --- 0.00867 0.01241 0.01674 0.03215 0.03857 Eigenvalues --- 0.04460 0.05386 0.05520 0.05619 0.05724 Eigenvalues --- 0.05756 0.05934 0.07239 0.07267 0.07330 Eigenvalues --- 0.09847 0.12659 0.14172 0.15963 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.16639 0.18076 Eigenvalues --- 0.21151 0.21841 0.22567 0.24655 0.28161 Eigenvalues --- 0.29308 0.30222 0.31921 0.32893 0.33003 Eigenvalues --- 0.33401 0.34011 0.34117 0.34150 0.34180 Eigenvalues --- 0.34205 0.34252 0.34298 0.34401 0.35075 Eigenvalues --- 0.36266 0.37923 0.47648 0.51653 0.51964 RFO step: Lambda=-1.01503470D-03 EMin= 3.31776162D-03 Quartic linear search produced a step of -0.01183. Iteration 1 RMS(Cart)= 0.06831361 RMS(Int)= 0.00515020 Iteration 2 RMS(Cart)= 0.00685378 RMS(Int)= 0.00010780 Iteration 3 RMS(Cart)= 0.00013275 RMS(Int)= 0.00002165 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 0.00030 0.00001 -0.00357 -0.00355 2.05382 R2 2.05772 0.00033 0.00002 -0.00403 -0.00402 2.05370 R3 2.05647 0.00048 0.00001 -0.00346 -0.00344 2.05303 R4 2.87117 0.00203 0.00002 -0.00114 -0.00113 2.87004 R5 2.89491 0.00258 0.00001 0.00242 0.00243 2.89735 R6 2.86579 0.00210 0.00002 -0.00049 -0.00047 2.86531 R7 2.74529 0.00093 0.00003 -0.00771 -0.00769 2.73760 R8 2.07904 0.00068 0.00002 -0.00333 -0.00332 2.07572 R9 2.06123 0.00022 0.00002 -0.00465 -0.00464 2.05659 R10 2.82612 0.00133 0.00001 -0.00140 -0.00139 2.82472 R11 2.80083 0.00134 0.00002 -0.00259 -0.00257 2.79826 R12 2.59576 0.00050 0.00003 -0.00942 -0.00938 2.58637 R13 2.07642 0.00063 0.00002 -0.00412 -0.00411 2.07232 R14 2.05788 0.00040 0.00002 -0.00399 -0.00397 2.05391 R15 2.05805 0.00050 0.00002 -0.00366 -0.00364 2.05440 R16 2.05896 0.00036 0.00002 -0.00404 -0.00402 2.05494 R17 2.05447 0.00040 0.00001 -0.00353 -0.00352 2.05095 R18 2.05726 0.00045 0.00001 -0.00363 -0.00362 2.05365 R19 2.69689 -0.00162 0.00008 -0.02751 -0.02744 2.66946 R20 1.82359 0.00081 0.00003 -0.00826 -0.00823 1.81536 R21 1.82453 0.00080 0.00003 -0.00721 -0.00718 1.81735 A1 1.88672 -0.00046 0.00000 -0.00133 -0.00133 1.88539 A2 1.90619 -0.00035 0.00000 -0.00129 -0.00129 1.90490 A3 1.94297 0.00056 0.00001 0.00053 0.00053 1.94350 A4 1.89718 -0.00026 0.00000 -0.00104 -0.00104 1.89613 A5 1.90516 0.00040 -0.00001 0.00382 0.00381 1.90897 A6 1.92469 0.00009 0.00000 -0.00073 -0.00073 1.92397 A7 1.95321 0.00010 0.00003 -0.00743 -0.00750 1.94571 A8 1.94400 -0.00029 0.00001 -0.00658 -0.00664 1.93736 A9 1.78194 -0.00008 -0.00003 0.00638 0.00639 1.78833 A10 1.93993 -0.00015 0.00001 -0.00508 -0.00516 1.93477 A11 1.92479 0.00022 -0.00004 0.01290 0.01289 1.93768 A12 1.91393 0.00023 0.00001 0.00127 0.00130 1.91524 A13 1.88423 0.00020 -0.00001 0.00435 0.00431 1.88854 A14 1.88045 -0.00066 0.00001 -0.00571 -0.00568 1.87477 A15 2.02358 0.00122 -0.00003 0.01121 0.01116 2.03474 A16 1.84820 -0.00014 0.00001 -0.00688 -0.00687 1.84133 A17 1.92528 -0.00079 -0.00001 -0.00142 -0.00151 1.92377 A18 1.89381 0.00005 0.00003 -0.00329 -0.00324 1.89056 A19 2.09223 -0.00012 0.00001 -0.00365 -0.00369 2.08854 A20 2.04964 0.00006 -0.00003 0.00751 0.00745 2.05709 A21 1.96775 0.00005 -0.00002 0.00504 0.00498 1.97273 A22 1.94816 0.00016 0.00001 -0.00178 -0.00177 1.94639 A23 1.93368 0.00014 0.00000 -0.00007 -0.00007 1.93360 A24 1.92917 0.00025 0.00000 0.00129 0.00129 1.93045 A25 1.87793 -0.00017 0.00000 0.00008 0.00008 1.87801 A26 1.87431 -0.00022 0.00000 0.00046 0.00046 1.87477 A27 1.89847 -0.00019 0.00000 0.00004 0.00003 1.89850 A28 1.91632 0.00027 0.00000 -0.00009 -0.00009 1.91623 A29 1.93424 0.00030 0.00000 0.00079 0.00079 1.93503 A30 1.92144 0.00025 0.00000 0.00138 0.00137 1.92281 A31 1.89613 -0.00029 0.00000 -0.00113 -0.00113 1.89500 A32 1.89689 -0.00026 0.00000 -0.00076 -0.00076 1.89613 A33 1.89818 -0.00029 0.00000 -0.00024 -0.00025 1.89793 A34 1.91470 0.00631 -0.00008 0.03758 0.03751 1.95220 A35 1.77150 0.00318 -0.00009 0.03678 0.03669 1.80819 A36 1.87172 0.00349 -0.00003 0.02492 0.02488 1.89660 D1 0.96512 0.00024 -0.00005 0.02059 0.02052 0.98564 D2 -3.13451 -0.00011 0.00000 0.00317 0.00319 -3.13132 D3 -1.09308 -0.00002 0.00000 0.00525 0.00525 -1.08783 D4 -1.11627 0.00021 -0.00005 0.01945 0.01938 -1.09688 D5 1.06729 -0.00014 0.00000 0.00203 0.00205 1.06934 D6 3.10872 -0.00005 0.00000 0.00411 0.00412 3.11283 D7 3.08382 0.00024 -0.00004 0.01880 0.01874 3.10256 D8 -1.01581 -0.00012 0.00000 0.00139 0.00141 -1.01440 D9 1.02562 -0.00002 0.00001 0.00347 0.00348 1.02909 D10 3.13467 -0.00063 -0.00026 -0.06252 -0.06278 3.07189 D11 1.14584 -0.00024 -0.00027 -0.05384 -0.05410 1.09174 D12 -0.97916 -0.00063 -0.00030 -0.05276 -0.05302 -1.03218 D13 0.94886 -0.00020 -0.00030 -0.04432 -0.04465 0.90420 D14 -1.03997 0.00019 -0.00032 -0.03564 -0.03597 -1.07594 D15 3.11821 -0.00020 -0.00034 -0.03456 -0.03490 3.08332 D16 -1.17766 -0.00053 -0.00030 -0.05133 -0.05165 -1.22932 D17 3.11670 -0.00015 -0.00031 -0.04265 -0.04297 3.07372 D18 0.99169 -0.00054 -0.00034 -0.04157 -0.04190 0.94980 D19 -1.10741 0.00006 -0.00003 0.01496 0.01493 -1.09248 D20 3.08097 0.00005 -0.00003 0.01593 0.01589 3.09686 D21 0.98028 0.00005 -0.00003 0.01483 0.01479 0.99507 D22 1.08354 -0.00014 0.00002 -0.00361 -0.00359 1.07996 D23 -1.01126 -0.00015 0.00002 -0.00265 -0.00262 -1.01388 D24 -3.11195 -0.00015 0.00002 -0.00375 -0.00372 -3.11568 D25 -3.06681 0.00018 -0.00001 0.01015 0.01013 -3.05668 D26 1.12157 0.00018 -0.00002 0.01111 0.01110 1.13267 D27 -0.97912 0.00018 -0.00001 0.01001 0.00999 -0.96913 D28 -3.11047 -0.00006 -0.00022 0.01385 0.01366 -3.09680 D29 1.09433 -0.00024 -0.00022 0.01318 0.01294 1.10727 D30 -1.04750 -0.00034 -0.00022 0.01017 0.00994 -1.03756 D31 2.91384 -0.00055 -0.00005 -0.04244 -0.04249 2.87135 D32 -0.87026 -0.00057 -0.00013 -0.02592 -0.02605 -0.89631 D33 -1.22136 -0.00001 -0.00009 -0.02924 -0.02934 -1.25070 D34 1.27772 -0.00002 -0.00017 -0.01272 -0.01290 1.26482 D35 0.79596 -0.00058 -0.00007 -0.04015 -0.04021 0.75575 D36 -2.98814 -0.00059 -0.00015 -0.02363 -0.02377 -3.01191 D37 1.26517 0.00000 -0.00004 0.00993 0.00988 1.27505 D38 -0.82733 0.00002 -0.00005 0.01107 0.01101 -0.81632 D39 -2.93311 0.00000 -0.00004 0.01022 0.01016 -2.92295 D40 -1.26180 0.00001 0.00004 -0.00690 -0.00686 -1.26866 D41 2.92888 0.00003 0.00004 -0.00577 -0.00573 2.92315 D42 0.82310 0.00000 0.00004 -0.00662 -0.00658 0.81653 D43 0.65568 -0.00050 -0.00009 -0.01155 -0.01168 0.64399 D44 -3.08439 -0.00057 -0.00016 0.00063 0.00052 -3.08387 D45 -1.64762 -0.00131 0.00041 -0.22656 -0.22614 -1.87377 Item Value Threshold Converged? Maximum Force 0.006305 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.359023 0.001800 NO RMS Displacement 0.072495 0.001200 NO Predicted change in Energy=-5.507631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.154476 -1.115252 1.913045 2 6 0 -0.974628 -1.348890 1.239269 3 1 0 -0.868251 -2.384186 0.926352 4 1 0 -1.915167 -1.242172 1.772464 5 6 0 -0.959103 -0.448687 0.016146 6 6 0 0.378605 -0.535568 -0.727979 7 1 0 0.306028 0.076733 -1.637019 8 1 0 0.491820 -1.560508 -1.075952 9 6 0 1.601121 -0.165155 0.048302 10 6 0 2.937715 -0.542381 -0.465430 11 1 0 3.225848 0.072329 -1.326646 12 1 0 2.949174 -1.581277 -0.784611 13 1 0 3.695583 -0.403576 0.301546 14 6 0 -2.114514 -0.771725 -0.911059 15 1 0 -2.018409 -1.790900 -1.277862 16 1 0 -2.127594 -0.097901 -1.761765 17 1 0 -3.058068 -0.681400 -0.379495 18 8 0 -1.148137 0.866471 0.593459 19 8 0 -1.223421 1.870007 -0.397867 20 1 0 -0.385122 2.331933 -0.315840 21 8 0 1.600286 1.033199 0.709476 22 1 0 0.718534 1.191068 1.059416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086835 0.000000 3 H 1.758759 1.086771 0.000000 4 H 1.770849 1.086416 1.765258 0.000000 5 C 2.165631 1.518761 2.140767 2.151355 0.000000 6 C 2.755942 2.522458 2.776482 3.465962 1.533210 7 H 3.773043 3.456228 3.742449 4.277592 2.146993 8 H 3.090316 2.748726 2.556845 3.742779 2.129319 9 C 2.731680 3.074754 3.434075 4.061648 2.576077 10 C 3.942965 4.343142 4.451369 5.389652 3.927580 11 H 4.830376 5.123258 5.279404 6.145114 4.425874 12 H 4.138499 4.421122 4.259671 5.505946 4.147120 13 H 4.233954 4.856316 5.014158 5.860662 4.663645 14 C 3.454754 2.501274 2.743954 2.731732 1.516259 15 H 3.756679 2.760580 2.556054 3.101008 2.144324 16 H 4.293300 3.449711 3.746867 3.720921 2.156244 17 H 3.724891 2.721519 3.065945 2.500323 2.148567 18 O 2.579902 2.314087 3.279623 2.534711 1.448677 19 O 3.923611 3.619863 4.469660 3.856748 2.370151 20 H 4.111473 4.039101 4.900840 4.413193 2.858586 21 O 3.023840 3.547563 4.221283 4.320378 3.037624 22 H 2.609586 3.057864 3.913826 3.655882 2.567426 6 7 8 9 10 6 C 0.000000 7 H 1.098424 0.000000 8 H 1.088303 1.740653 0.000000 9 C 1.494779 2.139179 2.107488 0.000000 10 C 2.572552 2.946473 2.718773 1.480778 0.000000 11 H 2.972328 2.936273 3.194356 2.141638 1.096623 12 H 2.775706 3.234474 2.474652 2.125181 1.086882 13 H 3.475584 3.934186 3.674247 2.123145 1.087144 14 C 2.510962 2.665694 2.728066 3.885132 5.077028 15 H 2.761142 3.003340 2.528853 4.183630 5.175134 16 H 2.746142 2.443066 3.077480 4.145381 5.247419 17 H 3.457373 3.670596 3.722846 4.707182 5.998010 18 O 2.458222 2.777286 3.371441 2.986616 4.449753 19 O 2.908995 2.662807 3.894904 3.509842 4.810326 20 H 2.995947 2.703540 4.061759 3.211419 4.396056 21 O 2.453530 2.845341 3.338227 1.368650 2.377304 22 H 2.508307 2.946637 3.490324 1.908049 3.202306 11 12 13 14 15 11 H 0.000000 12 H 1.762034 0.000000 13 H 1.760155 1.767440 0.000000 14 C 5.422602 5.129552 5.946694 0.000000 15 H 5.565629 4.996411 6.088423 1.087427 0.000000 16 H 5.373792 5.378551 6.185473 1.085315 1.764180 17 H 6.399437 6.087763 6.793585 1.086744 1.766054 18 O 4.842439 4.967747 5.015960 2.425108 3.364645 19 O 4.887767 5.428764 5.463969 2.834813 3.848200 20 H 4.377972 5.162412 4.951397 3.602468 4.537715 21 O 2.776961 3.299588 2.573130 4.436623 5.001999 22 H 3.637511 4.007753 3.461224 3.970075 4.673956 16 17 18 19 20 16 H 0.000000 17 H 1.765481 0.000000 18 O 2.726981 2.643932 0.000000 19 O 2.559377 3.142602 1.412615 0.000000 20 H 3.321294 4.028506 1.885894 0.960649 0.000000 21 O 4.613404 5.081925 2.755919 3.146390 2.584536 22 H 4.209625 4.454136 1.951139 2.521075 2.100229 21 22 21 O 0.000000 22 H 0.961699 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.144396 -1.056452 1.949596 2 6 0 -0.960657 -1.320597 1.282397 3 1 0 -0.842262 -2.364119 1.002906 4 1 0 -1.903311 -1.207345 1.810485 5 6 0 -0.952800 -0.459825 0.031139 6 6 0 0.387171 -0.555581 -0.707805 7 1 0 0.309528 0.026513 -1.636069 8 1 0 0.512355 -1.589797 -1.022654 9 6 0 1.604070 -0.146995 0.058081 10 6 0 2.945707 -0.525580 -0.441306 11 1 0 3.228634 0.064456 -1.321301 12 1 0 2.969242 -1.573954 -0.727086 13 1 0 3.700562 -0.353927 0.321984 14 6 0 -2.102840 -0.825141 -0.887007 15 1 0 -1.994793 -1.854387 -1.220887 16 1 0 -2.121779 -0.179034 -1.758843 17 1 0 -3.048324 -0.728358 -0.360029 18 8 0 -1.157434 0.870930 0.565817 19 8 0 -1.241954 1.841376 -0.457205 20 1 0 -0.408967 2.314968 -0.388724 21 8 0 1.588757 1.071793 0.680595 22 1 0 0.704664 1.230962 1.023976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2848079 1.1792632 1.0057661 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4849670554 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4704216427 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.012935 0.001548 -0.002024 Ang= 1.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.036024650 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001212585 0.000493329 0.001078956 2 6 -0.000166653 0.001379005 0.001112170 3 1 0.000101216 -0.001410614 -0.000796069 4 1 -0.001412079 -0.000002864 0.001186903 5 6 0.001348366 0.000691499 -0.002548095 6 6 0.000227766 0.001225461 -0.000252908 7 1 -0.000327065 0.002004023 -0.000956445 8 1 0.000202634 -0.001866589 -0.000606335 9 6 -0.002198808 -0.002147695 0.000230263 10 6 -0.000190204 0.000478156 0.000422911 11 1 0.000916846 0.001019236 -0.001613903 12 1 0.000083332 -0.001615743 -0.000478512 13 1 0.001504181 0.000191650 0.001134505 14 6 -0.000199122 0.000338725 -0.000290197 15 1 -0.000017273 -0.001556049 -0.000812555 16 1 -0.000225472 0.001167397 -0.001594199 17 1 -0.001609830 0.000136184 0.000745737 18 8 0.002652256 -0.001148604 0.009776120 19 8 -0.007026547 0.000643170 -0.008432741 20 1 0.004590018 -0.000790474 0.000383734 21 8 0.003373621 0.003301041 0.000526685 22 1 -0.002839768 -0.002530245 0.001783975 ------------------------------------------------------------------- Cartesian Forces: Max 0.009776120 RMS 0.002301480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014555667 RMS 0.002094493 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 9.94D-04 DEPred=-5.51D-04 R=-1.80D+00 Trust test=-1.80D+00 RLast= 2.93D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76409. Iteration 1 RMS(Cart)= 0.05474877 RMS(Int)= 0.00291651 Iteration 2 RMS(Cart)= 0.00309054 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05382 0.00169 0.00271 0.00000 0.00271 2.05653 R2 2.05370 0.00158 0.00307 0.00000 0.00307 2.05677 R3 2.05303 0.00180 0.00263 0.00000 0.00263 2.05566 R4 2.87004 0.00181 0.00086 0.00000 0.00086 2.87090 R5 2.89735 0.00056 -0.00186 0.00000 -0.00186 2.89549 R6 2.86531 0.00274 0.00036 0.00000 0.00036 2.86568 R7 2.73760 -0.00052 0.00587 0.00000 0.00587 2.74348 R8 2.07572 0.00193 0.00253 0.00000 0.00253 2.07825 R9 2.05659 0.00197 0.00354 0.00000 0.00354 2.06014 R10 2.82472 0.00125 0.00106 0.00000 0.00106 2.82579 R11 2.79826 0.00225 0.00196 0.00000 0.00196 2.80023 R12 2.58637 0.00179 0.00717 0.00000 0.00717 2.59354 R13 2.07232 0.00208 0.00314 0.00000 0.00314 2.07546 R14 2.05391 0.00168 0.00304 0.00000 0.00304 2.05695 R15 2.05440 0.00187 0.00278 0.00000 0.00278 2.05719 R16 2.05494 0.00173 0.00307 0.00000 0.00307 2.05801 R17 2.05095 0.00198 0.00269 0.00000 0.00269 2.05364 R18 2.05365 0.00177 0.00276 0.00000 0.00276 2.05641 R19 2.66946 0.00567 0.02096 0.00000 0.02096 2.69042 R20 1.81536 0.00366 0.00629 0.00000 0.00629 1.82165 R21 1.81735 0.00284 0.00549 0.00000 0.00549 1.82284 A1 1.88539 0.00028 0.00102 0.00000 0.00102 1.88640 A2 1.90490 -0.00024 0.00099 0.00000 0.00099 1.90589 A3 1.94350 -0.00010 -0.00041 0.00000 -0.00041 1.94309 A4 1.89613 0.00000 0.00080 0.00000 0.00080 1.89693 A5 1.90897 -0.00058 -0.00291 0.00000 -0.00291 1.90606 A6 1.92397 0.00063 0.00056 0.00000 0.00056 1.92452 A7 1.94571 0.00029 0.00573 0.00000 0.00574 1.95146 A8 1.93736 -0.00002 0.00508 0.00000 0.00509 1.94244 A9 1.78833 0.00089 -0.00488 0.00000 -0.00489 1.78344 A10 1.93477 0.00089 0.00394 0.00000 0.00396 1.93872 A11 1.93768 -0.00176 -0.00985 0.00000 -0.00985 1.92783 A12 1.91524 -0.00035 -0.00100 0.00000 -0.00100 1.91424 A13 1.88854 -0.00082 -0.00329 0.00000 -0.00329 1.88525 A14 1.87477 0.00225 0.00434 0.00000 0.00433 1.87910 A15 2.03474 -0.00286 -0.00853 0.00000 -0.00852 2.02622 A16 1.84133 0.00001 0.00525 0.00000 0.00525 1.84658 A17 1.92377 0.00203 0.00115 0.00000 0.00116 1.92494 A18 1.89056 -0.00033 0.00248 0.00000 0.00248 1.89304 A19 2.08854 0.00042 0.00282 0.00000 0.00283 2.09137 A20 2.05709 -0.00045 -0.00569 0.00000 -0.00569 2.05140 A21 1.97273 0.00041 -0.00381 0.00000 -0.00380 1.96893 A22 1.94639 0.00051 0.00135 0.00000 0.00135 1.94774 A23 1.93360 -0.00007 0.00006 0.00000 0.00006 1.93366 A24 1.93045 0.00027 -0.00098 0.00000 -0.00098 1.92947 A25 1.87801 -0.00020 -0.00006 0.00000 -0.00006 1.87795 A26 1.87477 -0.00038 -0.00035 0.00000 -0.00035 1.87442 A27 1.89850 -0.00017 -0.00003 0.00000 -0.00003 1.89848 A28 1.91623 0.00033 0.00007 0.00000 0.00007 1.91629 A29 1.93503 0.00019 -0.00060 0.00000 -0.00060 1.93443 A30 1.92281 0.00009 -0.00105 0.00000 -0.00105 1.92176 A31 1.89500 -0.00026 0.00086 0.00000 0.00086 1.89587 A32 1.89613 -0.00017 0.00058 0.00000 0.00058 1.89671 A33 1.89793 -0.00020 0.00019 0.00000 0.00019 1.89812 A34 1.95220 -0.01456 -0.02866 0.00000 -0.02866 1.92355 A35 1.80819 -0.00362 -0.02804 0.00000 -0.02804 1.78015 A36 1.89660 -0.00434 -0.01901 0.00000 -0.01901 1.87759 D1 0.98564 -0.00098 -0.01568 0.00000 -0.01567 0.96996 D2 -3.13132 0.00037 -0.00243 0.00000 -0.00244 -3.13376 D3 -1.08783 0.00045 -0.00401 0.00000 -0.00401 -1.09184 D4 -1.09688 -0.00089 -0.01481 0.00000 -0.01481 -1.11169 D5 1.06934 0.00046 -0.00157 0.00000 -0.00157 1.06777 D6 3.11283 0.00053 -0.00315 0.00000 -0.00315 3.10969 D7 3.10256 -0.00092 -0.01432 0.00000 -0.01432 3.08824 D8 -1.01440 0.00043 -0.00108 0.00000 -0.00108 -1.01548 D9 1.02909 0.00050 -0.00266 0.00000 -0.00266 1.02644 D10 3.07189 0.00159 0.04797 0.00000 0.04797 3.11986 D11 1.09174 0.00087 0.04134 0.00000 0.04133 1.13308 D12 -1.03218 0.00149 0.04051 0.00000 0.04050 -0.99168 D13 0.90420 0.00076 0.03412 0.00000 0.03412 0.93833 D14 -1.07594 0.00003 0.02749 0.00000 0.02749 -1.04845 D15 3.08332 0.00065 0.02666 0.00000 0.02666 3.10998 D16 -1.22932 0.00180 0.03947 0.00000 0.03947 -1.18984 D17 3.07372 0.00108 0.03284 0.00000 0.03284 3.10656 D18 0.94980 0.00169 0.03201 0.00000 0.03201 0.98181 D19 -1.09248 -0.00009 -0.01141 0.00000 -0.01141 -1.10389 D20 3.09686 -0.00010 -0.01214 0.00000 -0.01214 3.08472 D21 0.99507 -0.00004 -0.01130 0.00000 -0.01130 0.98377 D22 1.07996 0.00091 0.00274 0.00000 0.00274 1.08270 D23 -1.01388 0.00090 0.00200 0.00000 0.00200 -1.01188 D24 -3.11568 0.00097 0.00284 0.00000 0.00284 -3.11283 D25 -3.05668 -0.00096 -0.00774 0.00000 -0.00774 -3.06442 D26 1.13267 -0.00096 -0.00848 0.00000 -0.00848 1.12419 D27 -0.96913 -0.00090 -0.00764 0.00000 -0.00764 -0.97676 D28 -3.09680 0.00155 -0.01044 0.00000 -0.01045 -3.10725 D29 1.10727 0.00154 -0.00989 0.00000 -0.00988 1.09739 D30 -1.03756 0.00184 -0.00759 0.00000 -0.00759 -1.04515 D31 2.87135 0.00179 0.03246 0.00000 0.03247 2.90381 D32 -0.89631 0.00257 0.01991 0.00000 0.01991 -0.87641 D33 -1.25070 0.00016 0.02242 0.00000 0.02242 -1.22828 D34 1.26482 0.00094 0.00986 0.00000 0.00986 1.27468 D35 0.75575 0.00107 0.03072 0.00000 0.03072 0.78647 D36 -3.01191 0.00185 0.01816 0.00000 0.01816 -2.99375 D37 1.27505 0.00023 -0.00755 0.00000 -0.00755 1.26750 D38 -0.81632 0.00018 -0.00841 0.00000 -0.00841 -0.82473 D39 -2.92295 0.00027 -0.00776 0.00000 -0.00776 -2.93071 D40 -1.26866 -0.00023 0.00524 0.00000 0.00524 -1.26342 D41 2.92315 -0.00027 0.00438 0.00000 0.00437 2.92753 D42 0.81653 -0.00019 0.00503 0.00000 0.00502 0.82155 D43 0.64399 0.00132 0.00893 0.00000 0.00894 0.65293 D44 -3.08387 0.00208 -0.00040 0.00000 -0.00040 -3.08427 D45 -1.87377 0.00374 0.17279 0.00000 0.17279 -1.70097 Item Value Threshold Converged? Maximum Force 0.014556 0.000450 NO RMS Force 0.002094 0.000300 NO Maximum Displacement 0.269588 0.001800 NO RMS Displacement 0.055414 0.001200 NO Predicted change in Energy=-2.647898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.142402 -1.097250 1.914184 2 6 0 -0.971232 -1.333307 1.249617 3 1 0 -0.872486 -2.372785 0.942469 4 1 0 -1.907798 -1.217221 1.790630 5 6 0 -0.961753 -0.444904 0.017274 6 6 0 0.372783 -0.524119 -0.731360 7 1 0 0.303622 0.121284 -1.619140 8 1 0 0.479383 -1.540541 -1.110847 9 6 0 1.593534 -0.184635 0.062723 10 6 0 2.935496 -0.518578 -0.469631 11 1 0 3.215764 0.140823 -1.302018 12 1 0 2.961215 -1.542549 -0.837911 13 1 0 3.692639 -0.405481 0.304340 14 6 0 -2.123284 -0.767132 -0.902855 15 1 0 -2.028842 -1.787085 -1.272742 16 1 0 -2.142485 -0.090113 -1.752723 17 1 0 -3.064011 -0.677938 -0.363161 18 8 0 -1.144243 0.876323 0.590630 19 8 0 -1.206795 1.855734 -0.440770 20 1 0 -0.302480 2.189273 -0.455437 21 8 0 1.580710 0.987812 0.776031 22 1 0 0.690488 1.104552 1.128647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088271 0.000000 3 H 1.761886 1.088395 0.000000 4 H 1.773776 1.087809 1.768213 0.000000 5 C 2.166832 1.519216 2.140252 2.153199 0.000000 6 C 2.755503 2.526941 2.787465 3.470141 1.532226 7 H 3.764059 3.459892 3.763702 4.278845 2.144667 8 H 3.119926 2.778313 2.595436 3.771173 2.133062 9 C 2.697082 3.050605 3.412215 4.038716 2.568910 10 C 3.935847 4.345356 4.464620 5.390212 3.928238 11 H 4.811866 5.120043 5.298087 6.136745 4.419871 12 H 4.171900 4.457095 4.307703 5.542775 4.162432 13 H 4.216358 4.848309 5.011772 5.850887 4.663403 14 C 3.459564 2.506174 2.747333 2.739321 1.516450 15 H 3.767098 2.772498 2.566586 3.118277 2.145756 16 H 4.296610 3.454187 3.753338 3.725695 2.157056 17 H 3.727992 2.722183 3.062672 2.503292 2.149075 18 O 2.578850 2.312285 3.279381 2.530996 1.451785 19 O 3.924137 3.617026 4.461556 3.861814 2.358555 20 H 4.054869 3.970266 4.805353 4.384754 2.756263 21 O 2.934619 3.481995 4.164070 4.249855 3.015379 22 H 2.481675 2.952814 3.816992 3.546822 2.523067 6 7 8 9 10 6 C 0.000000 7 H 1.099765 0.000000 8 H 1.090178 1.746687 0.000000 9 C 1.495343 2.141523 2.111180 0.000000 10 C 2.576049 2.942372 2.736431 1.481817 0.000000 11 H 2.974952 2.929423 3.217345 2.144777 1.098284 12 H 2.783618 3.231324 2.496795 2.127351 1.088489 13 H 3.479682 3.932263 3.690004 2.124474 1.088618 14 C 2.513726 2.681831 2.723104 3.884119 5.083376 15 H 2.766945 3.033522 2.525507 4.180063 5.186400 16 H 2.749203 2.458856 3.064300 4.154830 5.255073 17 H 3.459882 3.682009 3.722735 4.702919 6.002567 18 O 2.451584 2.747632 3.372302 2.983243 4.440064 19 O 2.871099 2.584227 3.850569 3.501207 4.774595 20 H 2.809735 2.449111 3.866831 3.082011 4.221036 21 O 2.453008 2.849328 3.341527 1.372445 2.378304 22 H 2.492615 2.943946 3.472236 1.900970 3.198297 11 12 13 14 15 11 H 0.000000 12 H 1.764634 0.000000 13 H 1.762454 1.769928 0.000000 14 C 5.430391 5.143696 5.950888 0.000000 15 H 5.587806 5.014932 6.093551 1.089054 0.000000 16 H 5.382127 5.384626 6.195129 1.086738 1.767204 17 H 6.402140 6.105430 6.795006 1.088206 1.768931 18 O 4.809650 4.974581 5.012026 2.426925 3.368741 19 O 4.820964 5.392434 5.447268 2.816540 3.825973 20 H 4.158231 4.972372 4.824000 3.500834 4.411319 21 O 2.776523 3.303533 2.573713 4.429228 4.992634 22 H 3.635096 4.003835 3.460143 3.943034 4.639288 16 17 18 19 20 16 H 0.000000 17 H 1.767945 0.000000 18 O 2.724296 2.647821 0.000000 19 O 2.526471 3.142415 1.423709 0.000000 20 H 3.203774 3.981893 1.877940 0.963976 0.000000 21 O 4.628034 5.064180 2.733527 3.162922 2.550770 22 H 4.213698 4.415771 1.925562 2.574301 2.161464 21 22 21 O 0.000000 22 H 0.964604 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.119620 -1.072846 1.927162 2 6 0 -0.949344 -1.325510 1.269855 3 1 0 -0.842013 -2.367898 0.975724 4 1 0 -1.884349 -1.211424 1.813985 5 6 0 -0.954480 -0.453172 0.026064 6 6 0 0.377105 -0.529258 -0.728130 7 1 0 0.297368 0.103839 -1.623849 8 1 0 0.491714 -1.549458 -1.094932 9 6 0 1.598353 -0.167717 0.055382 10 6 0 2.940886 -0.495612 -0.479287 11 1 0 3.210691 0.155570 -1.321542 12 1 0 2.974746 -1.523994 -0.834381 13 1 0 3.700652 -0.365158 0.289365 14 6 0 -2.117291 -0.798528 -0.884001 15 1 0 -2.014759 -1.822251 -1.241098 16 1 0 -2.147194 -0.132844 -1.742471 17 1 0 -3.056203 -0.711388 -0.340822 18 8 0 -1.146988 0.873585 0.583142 19 8 0 -1.224055 1.838841 -0.460547 20 1 0 -0.323101 2.180861 -0.484050 21 8 0 1.577625 1.013736 0.753482 22 1 0 0.688038 1.126471 1.108992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3010569 1.1768007 1.0181011 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2492140766 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2345276097 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003506 0.000372 -0.000394 Ang= 0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009430 -0.001176 0.001633 Ang= -1.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037138578 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000354147 -0.000065631 0.000621679 2 6 -0.000003448 -0.000450843 0.000321007 3 1 0.000105062 -0.000652280 0.000024049 4 1 -0.000603921 -0.000070630 0.000562659 5 6 -0.000377590 0.000898713 0.001092515 6 6 0.000605160 -0.000434871 0.000098067 7 1 0.000005279 0.000520178 -0.000833879 8 1 0.000063577 -0.000500520 -0.000469501 9 6 0.000536001 0.000434950 0.000089492 10 6 0.000065317 -0.000336848 0.000098164 11 1 0.000456615 0.000494144 -0.000728021 12 1 0.000144294 -0.000638880 -0.000274086 13 1 0.000745332 0.000036446 0.000426451 14 6 -0.000507854 -0.000308403 -0.000478147 15 1 -0.000170263 -0.000612286 -0.000366026 16 1 -0.000218813 0.000342268 -0.000707731 17 1 -0.000778966 0.000043425 0.000177312 18 8 0.000138591 0.000438219 -0.000855866 19 8 -0.000988288 -0.000665031 0.001093108 20 1 0.001311333 0.001010480 -0.000694366 21 8 0.000162555 -0.000338455 -0.000141730 22 1 -0.001044118 0.000855856 0.000944851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311333 RMS 0.000564284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231230 RMS 0.000600280 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00371 0.00381 0.00712 0.00867 Eigenvalues --- 0.00973 0.01379 0.01660 0.03633 0.04248 Eigenvalues --- 0.04662 0.05413 0.05521 0.05617 0.05723 Eigenvalues --- 0.05750 0.06142 0.07114 0.07270 0.07328 Eigenvalues --- 0.09876 0.13708 0.14959 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16181 0.16763 0.18844 Eigenvalues --- 0.21563 0.22322 0.23727 0.27975 0.28949 Eigenvalues --- 0.29406 0.30468 0.31813 0.32895 0.33003 Eigenvalues --- 0.33395 0.34015 0.34117 0.34151 0.34180 Eigenvalues --- 0.34206 0.34253 0.34298 0.34400 0.35168 Eigenvalues --- 0.35940 0.39756 0.47801 0.51817 0.52039 RFO step: Lambda=-1.46956055D-04 EMin= 3.31622250D-03 Quartic linear search produced a step of 0.01048. Iteration 1 RMS(Cart)= 0.01009626 RMS(Int)= 0.00016839 Iteration 2 RMS(Cart)= 0.00015865 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00064 -0.00001 0.00139 0.00139 2.05792 R2 2.05677 0.00063 -0.00001 0.00131 0.00130 2.05807 R3 2.05566 0.00079 -0.00001 0.00181 0.00181 2.05747 R4 2.87090 0.00197 0.00000 0.00594 0.00594 2.87684 R5 2.89549 0.00190 0.00001 0.00608 0.00609 2.90158 R6 2.86568 0.00223 0.00000 0.00680 0.00680 2.87248 R7 2.74348 0.00047 -0.00002 0.00018 0.00017 2.74364 R8 2.07825 0.00098 -0.00001 0.00244 0.00243 2.08068 R9 2.06014 0.00064 -0.00001 0.00135 0.00134 2.06147 R10 2.82579 0.00121 0.00000 0.00307 0.00306 2.82885 R11 2.80023 0.00155 -0.00001 0.00398 0.00398 2.80420 R12 2.59354 0.00087 -0.00002 0.00077 0.00074 2.59429 R13 2.07546 0.00097 -0.00001 0.00232 0.00231 2.07777 R14 2.05695 0.00070 -0.00001 0.00152 0.00151 2.05845 R15 2.05719 0.00083 -0.00001 0.00189 0.00188 2.05907 R16 2.05801 0.00068 -0.00001 0.00148 0.00147 2.05949 R17 2.05364 0.00077 -0.00001 0.00175 0.00174 2.05538 R18 2.05641 0.00076 -0.00001 0.00173 0.00172 2.05813 R19 2.69042 -0.00007 -0.00007 -0.00275 -0.00282 2.68760 R20 1.82165 0.00159 -0.00002 0.00202 0.00200 1.82365 R21 1.82284 0.00141 -0.00002 0.00175 0.00173 1.82457 A1 1.88640 -0.00028 0.00000 -0.00166 -0.00167 1.88474 A2 1.90589 -0.00032 0.00000 -0.00189 -0.00189 1.90400 A3 1.94309 0.00038 0.00000 0.00225 0.00225 1.94534 A4 1.89693 -0.00021 0.00000 -0.00123 -0.00123 1.89570 A5 1.90606 0.00018 0.00001 0.00115 0.00116 1.90722 A6 1.92452 0.00022 0.00000 0.00124 0.00124 1.92576 A7 1.95146 0.00021 -0.00002 0.00111 0.00110 1.95255 A8 1.94244 -0.00029 -0.00002 -0.00063 -0.00065 1.94180 A9 1.78344 0.00022 0.00002 0.00210 0.00212 1.78556 A10 1.93872 0.00016 -0.00001 0.00012 0.00011 1.93883 A11 1.92783 -0.00048 0.00003 -0.00406 -0.00403 1.92380 A12 1.91424 0.00018 0.00000 0.00143 0.00143 1.91567 A13 1.88525 -0.00004 0.00001 -0.00125 -0.00124 1.88401 A14 1.87910 0.00019 -0.00001 0.00251 0.00249 1.88160 A15 2.02622 -0.00007 0.00003 0.00020 0.00023 2.02645 A16 1.84658 -0.00012 -0.00002 -0.00176 -0.00177 1.84481 A17 1.92494 -0.00004 0.00000 -0.00224 -0.00224 1.92269 A18 1.89304 0.00007 -0.00001 0.00244 0.00243 1.89546 A19 2.09137 0.00008 -0.00001 0.00149 0.00147 2.09284 A20 2.05140 -0.00027 0.00002 0.00040 0.00041 2.05181 A21 1.96893 0.00028 0.00001 0.00302 0.00302 1.97195 A22 1.94774 0.00024 0.00000 0.00125 0.00125 1.94898 A23 1.93366 0.00009 0.00000 0.00041 0.00041 1.93407 A24 1.92947 0.00026 0.00000 0.00158 0.00159 1.93106 A25 1.87795 -0.00018 0.00000 -0.00102 -0.00102 1.87693 A26 1.87442 -0.00026 0.00000 -0.00136 -0.00136 1.87306 A27 1.89848 -0.00018 0.00000 -0.00104 -0.00104 1.89744 A28 1.91629 0.00028 0.00000 0.00164 0.00164 1.91793 A29 1.93443 0.00027 0.00000 0.00155 0.00155 1.93597 A30 1.92176 0.00021 0.00000 0.00127 0.00128 1.92304 A31 1.89587 -0.00028 0.00000 -0.00164 -0.00165 1.89422 A32 1.89671 -0.00024 0.00000 -0.00135 -0.00136 1.89535 A33 1.89812 -0.00026 0.00000 -0.00158 -0.00159 1.89654 A34 1.92355 0.00107 0.00009 0.00571 0.00580 1.92935 A35 1.78015 0.00151 0.00009 0.01050 0.01060 1.79075 A36 1.87759 0.00154 0.00006 0.01046 0.01052 1.88811 D1 0.96996 -0.00014 0.00005 0.00543 0.00548 0.97544 D2 -3.13376 0.00000 0.00001 0.00595 0.00595 -3.12781 D3 -1.09184 0.00020 0.00001 0.00847 0.00849 -1.08336 D4 -1.11169 -0.00014 0.00005 0.00535 0.00540 -1.10629 D5 1.06777 0.00000 0.00001 0.00587 0.00588 1.07365 D6 3.10969 0.00020 0.00001 0.00840 0.00841 3.11810 D7 3.08824 -0.00014 0.00005 0.00539 0.00544 3.09368 D8 -1.01548 0.00000 0.00000 0.00591 0.00591 -1.00956 D9 1.02644 0.00020 0.00001 0.00844 0.00845 1.03488 D10 3.11986 -0.00004 -0.00016 -0.00805 -0.00821 3.11165 D11 1.13308 0.00002 -0.00013 -0.00665 -0.00678 1.12630 D12 -0.99168 -0.00018 -0.00013 -0.01190 -0.01204 -1.00371 D13 0.93833 0.00007 -0.00011 -0.00815 -0.00826 0.93007 D14 -1.04845 0.00013 -0.00009 -0.00675 -0.00683 -1.05528 D15 3.10998 -0.00007 -0.00009 -0.01200 -0.01209 3.09789 D16 -1.18984 0.00006 -0.00013 -0.00726 -0.00739 -1.19723 D17 3.10656 0.00012 -0.00011 -0.00585 -0.00596 3.10060 D18 0.98181 -0.00007 -0.00010 -0.01111 -0.01121 0.97059 D19 -1.10389 0.00003 0.00004 0.00493 0.00497 -1.09892 D20 3.08472 0.00002 0.00004 0.00493 0.00497 3.08969 D21 0.98377 0.00003 0.00004 0.00508 0.00511 0.98888 D22 1.08270 0.00020 -0.00001 0.00600 0.00600 1.08869 D23 -1.01188 0.00019 -0.00001 0.00601 0.00600 -1.00588 D24 -3.11283 0.00021 -0.00001 0.00615 0.00614 -3.10669 D25 -3.06442 -0.00018 0.00003 0.00193 0.00196 -3.06247 D26 1.12419 -0.00019 0.00003 0.00193 0.00196 1.12615 D27 -0.97676 -0.00017 0.00002 0.00208 0.00210 -0.97466 D28 -3.10725 0.00026 0.00003 0.01333 0.01337 -3.09388 D29 1.09739 0.00012 0.00003 0.01274 0.01277 1.11016 D30 -1.04515 0.00012 0.00002 0.01433 0.01435 -1.03080 D31 2.90381 0.00011 -0.00011 0.00444 0.00433 2.90815 D32 -0.87641 0.00034 -0.00006 0.01363 0.01357 -0.86284 D33 -1.22828 -0.00003 -0.00007 0.00105 0.00098 -1.22730 D34 1.27468 0.00020 -0.00003 0.01025 0.01021 1.28489 D35 0.78647 -0.00015 -0.00010 -0.00089 -0.00098 0.78549 D36 -2.99375 0.00008 -0.00006 0.00831 0.00825 -2.98550 D37 1.26750 0.00002 0.00002 0.00480 0.00483 1.27233 D38 -0.82473 0.00003 0.00003 0.00498 0.00501 -0.81972 D39 -2.93071 0.00003 0.00003 0.00497 0.00500 -2.92572 D40 -1.26342 -0.00002 -0.00002 -0.00312 -0.00314 -1.26656 D41 2.92753 -0.00001 -0.00001 -0.00294 -0.00296 2.92457 D42 0.82155 -0.00001 -0.00002 -0.00296 -0.00298 0.81857 D43 0.65293 -0.00001 -0.00003 -0.00547 -0.00550 0.64742 D44 -3.08427 0.00015 0.00000 0.00264 0.00264 -3.08164 D45 -1.70097 0.00016 -0.00056 0.03044 0.02988 -1.67109 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.052301 0.001800 NO RMS Displacement 0.010102 0.001200 NO Predicted change in Energy=-7.379409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.150415 -1.107074 1.923323 2 6 0 -0.976570 -1.339577 1.252995 3 1 0 -0.877185 -2.379403 0.944792 4 1 0 -1.915569 -1.225084 1.792050 5 6 0 -0.961857 -0.446433 0.020253 6 6 0 0.375023 -0.529482 -0.730384 7 1 0 0.304172 0.113153 -1.621626 8 1 0 0.482888 -1.547189 -1.108098 9 6 0 1.597374 -0.181664 0.060678 10 6 0 2.942359 -0.512329 -0.471957 11 1 0 3.222655 0.148035 -1.305185 12 1 0 2.971416 -1.536813 -0.840922 13 1 0 3.700782 -0.397805 0.301955 14 6 0 -2.127770 -0.761737 -0.902665 15 1 0 -2.042567 -1.783587 -1.271854 16 1 0 -2.142087 -0.086297 -1.755060 17 1 0 -3.069781 -0.664191 -0.364822 18 8 0 -1.133912 0.876021 0.594226 19 8 0 -1.208537 1.859118 -0.430788 20 1 0 -0.299281 2.178185 -0.483114 21 8 0 1.577823 0.988467 0.778379 22 1 0 0.688864 1.107847 1.135774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089004 0.000000 3 H 1.761970 1.089085 0.000000 4 H 1.773958 1.088764 1.768768 0.000000 5 C 2.171764 1.522358 2.144368 2.157575 0.000000 6 C 2.766199 2.533150 2.792212 3.477549 1.535448 7 H 3.776542 3.466146 3.767618 4.286177 2.147494 8 H 3.127985 2.783501 2.599372 3.777195 2.138253 9 C 2.716726 3.063914 3.425662 4.053041 2.573208 10 C 3.956809 4.360940 4.481301 5.406774 3.935672 11 H 4.834890 5.137194 5.315922 6.154646 4.429483 12 H 4.191844 4.473252 4.325559 5.559886 4.171472 13 H 4.238351 4.865083 5.029687 5.869256 4.671394 14 C 3.466324 2.511181 2.755705 2.742483 1.520049 15 H 3.774528 2.776392 2.574225 3.116980 2.150687 16 H 4.305722 3.460857 3.761318 3.732310 2.162031 17 H 3.735566 2.730386 3.076446 2.509762 2.153845 18 O 2.581943 2.316809 3.284295 2.541734 1.451873 19 O 3.931890 3.622234 4.468454 3.866937 2.362172 20 H 4.075049 3.980884 4.810873 4.401249 2.753363 21 O 2.947710 3.488548 4.171008 4.258065 3.013912 22 H 2.496096 2.962649 3.827518 3.557574 2.526866 6 7 8 9 10 6 C 0.000000 7 H 1.101051 0.000000 8 H 1.090885 1.747108 0.000000 9 C 1.496963 2.142297 2.114894 0.000000 10 C 2.580367 2.944996 2.743102 1.483921 0.000000 11 H 2.983024 2.935796 3.227840 2.148446 1.099507 12 H 2.787147 3.232039 2.502851 2.130094 1.089287 13 H 3.484786 3.936776 3.696508 2.128205 1.089615 14 C 2.519444 2.682662 2.733985 3.891171 5.094499 15 H 2.776816 3.037621 2.541775 4.194159 5.206286 16 H 2.753582 2.458001 3.072988 4.158073 5.261126 17 H 3.466764 3.683392 3.735452 4.711286 6.015012 18 O 2.450901 2.749556 3.374003 2.977129 4.436242 19 O 2.881464 2.598996 3.862978 3.504207 4.780731 20 H 2.801301 2.434076 3.857564 3.076020 4.212744 21 O 2.455048 2.854538 3.344731 1.372838 2.382790 22 H 2.502377 2.956461 3.482327 1.908943 3.207493 11 12 13 14 15 11 H 0.000000 12 H 1.765608 0.000000 13 H 1.763362 1.770729 0.000000 14 C 5.442128 5.158125 5.962850 0.000000 15 H 5.608461 5.038514 6.114190 1.089834 0.000000 16 H 5.388669 5.393288 6.202214 1.087658 1.767537 17 H 6.413949 6.122434 6.808530 1.089117 1.769442 18 O 4.808056 4.973443 5.008226 2.431191 3.373637 19 O 4.829890 5.401163 5.452709 2.817187 3.830444 20 H 4.147450 4.962529 4.822091 3.487483 4.399636 21 O 2.784428 3.307760 2.579862 4.429508 4.999496 22 H 3.646864 4.013925 3.468991 3.947658 4.649492 16 17 18 19 20 16 H 0.000000 17 H 1.768428 0.000000 18 O 2.731596 2.653227 0.000000 19 O 2.531769 3.136187 1.422218 0.000000 20 H 3.184597 3.970990 1.884914 0.965033 0.000000 21 O 4.627219 5.063438 2.720305 3.159734 2.555447 22 H 4.218671 4.418067 1.915602 2.572675 2.177809 21 22 21 O 0.000000 22 H 0.965521 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.133319 -1.084358 1.933695 2 6 0 -0.959764 -1.331582 1.269015 3 1 0 -0.853113 -2.374287 0.973216 4 1 0 -1.897894 -1.217926 1.809758 5 6 0 -0.956141 -0.453516 0.025407 6 6 0 0.378921 -0.535176 -0.728610 7 1 0 0.300079 0.095914 -1.627400 8 1 0 0.493650 -1.556548 -1.094214 9 6 0 1.601022 -0.168037 0.054063 10 6 0 2.946862 -0.494551 -0.478970 11 1 0 3.219201 0.157754 -1.321137 12 1 0 2.982869 -1.523216 -0.835481 13 1 0 3.706851 -0.364562 0.290952 14 6 0 -2.122491 -0.789313 -0.889697 15 1 0 -2.030362 -1.814903 -1.246651 16 1 0 -2.144936 -0.124499 -1.750231 17 1 0 -3.063502 -0.692641 -0.349950 18 8 0 -1.136846 0.874467 0.583744 19 8 0 -1.222601 1.844314 -0.452955 20 1 0 -0.316085 2.169898 -0.512207 21 8 0 1.574490 1.010606 0.757470 22 1 0 0.685772 1.127319 1.116340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956169 1.1740196 1.0157737 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6876725873 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6729964185 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001169 0.000497 0.000835 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037193439 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000136540 0.000114784 0.000093239 2 6 -0.000036519 0.000224268 -0.000207352 3 1 0.000043987 -0.000121609 -0.000139496 4 1 -0.000132542 0.000052175 0.000074012 5 6 -0.000149314 0.000140506 0.000059993 6 6 0.000178333 -0.000016268 0.000147232 7 1 -0.000118124 0.000152460 -0.000350987 8 1 0.000020025 -0.000101045 -0.000138067 9 6 -0.000257334 0.000054104 0.000619681 10 6 -0.000292570 0.000273378 0.000106867 11 1 0.000146438 0.000102604 -0.000163980 12 1 -0.000056720 -0.000158820 -0.000055019 13 1 0.000109291 0.000025710 0.000114191 14 6 0.000165945 -0.000070551 0.000037380 15 1 0.000063326 -0.000179424 -0.000003429 16 1 -0.000010723 0.000093561 -0.000089790 17 1 -0.000119780 0.000051819 0.000114846 18 8 -0.000242070 0.000193733 0.000093783 19 8 -0.000920449 -0.000447015 -0.000136944 20 1 0.000843402 0.000012960 0.000342179 21 8 0.001097016 -0.000243497 -0.000348672 22 1 -0.000468156 -0.000153832 -0.000169669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097016 RMS 0.000275239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845265 RMS 0.000219189 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -5.49D-05 DEPred=-7.38D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 2.1213D-01 1.8594D-01 Trust test= 7.43D-01 RLast= 6.20D-02 DXMaxT set to 1.86D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00327 0.00375 0.00425 0.00730 0.00866 Eigenvalues --- 0.00905 0.01390 0.01646 0.03748 0.04200 Eigenvalues --- 0.04782 0.05337 0.05504 0.05602 0.05707 Eigenvalues --- 0.05736 0.06444 0.07174 0.07260 0.07314 Eigenvalues --- 0.09882 0.13748 0.15658 0.15984 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16079 0.16579 0.17237 0.19131 Eigenvalues --- 0.21734 0.22915 0.23384 0.26298 0.28731 Eigenvalues --- 0.29531 0.31059 0.31769 0.32757 0.32919 Eigenvalues --- 0.33478 0.34003 0.34034 0.34129 0.34154 Eigenvalues --- 0.34181 0.34217 0.34270 0.34301 0.34462 Eigenvalues --- 0.36277 0.39213 0.48531 0.50864 0.51984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.05042703D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79697 0.20303 Iteration 1 RMS(Cart)= 0.01076100 RMS(Int)= 0.00005032 Iteration 2 RMS(Cart)= 0.00008759 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00019 -0.00028 0.00100 0.00072 2.05864 R2 2.05807 0.00016 -0.00026 0.00091 0.00064 2.05872 R3 2.05747 0.00016 -0.00037 0.00109 0.00073 2.05819 R4 2.87684 -0.00030 -0.00121 0.00154 0.00034 2.87718 R5 2.90158 0.00043 -0.00124 0.00354 0.00231 2.90388 R6 2.87248 -0.00009 -0.00138 0.00245 0.00107 2.87355 R7 2.74364 -0.00006 -0.00003 -0.00002 -0.00005 2.74359 R8 2.08068 0.00038 -0.00049 0.00188 0.00139 2.08207 R9 2.06147 0.00014 -0.00027 0.00089 0.00062 2.06209 R10 2.82885 0.00026 -0.00062 0.00185 0.00123 2.83008 R11 2.80420 -0.00014 -0.00081 0.00127 0.00046 2.80467 R12 2.59429 -0.00062 -0.00015 -0.00064 -0.00079 2.59350 R13 2.07777 0.00022 -0.00047 0.00147 0.00100 2.07877 R14 2.05845 0.00017 -0.00031 0.00100 0.00070 2.05915 R15 2.05907 0.00016 -0.00038 0.00114 0.00075 2.05983 R16 2.05949 0.00017 -0.00030 0.00101 0.00071 2.06020 R17 2.05538 0.00013 -0.00035 0.00101 0.00065 2.05603 R18 2.05813 0.00017 -0.00035 0.00108 0.00073 2.05887 R19 2.68760 -0.00044 0.00057 -0.00179 -0.00122 2.68639 R20 1.82365 0.00078 -0.00041 0.00203 0.00162 1.82527 R21 1.82457 0.00035 -0.00035 0.00128 0.00093 1.82550 A1 1.88474 0.00009 0.00034 -0.00024 0.00010 1.88484 A2 1.90400 0.00003 0.00038 -0.00067 -0.00028 1.90371 A3 1.94534 -0.00007 -0.00046 0.00040 -0.00005 1.94529 A4 1.89570 0.00008 0.00025 0.00003 0.00028 1.89598 A5 1.90722 -0.00012 -0.00024 -0.00010 -0.00034 1.90688 A6 1.92576 0.00000 -0.00025 0.00055 0.00030 1.92606 A7 1.95255 0.00000 -0.00022 0.00013 -0.00010 1.95246 A8 1.94180 0.00010 0.00013 -0.00076 -0.00062 1.94117 A9 1.78556 -0.00019 -0.00043 -0.00009 -0.00053 1.78504 A10 1.93883 -0.00020 -0.00002 -0.00081 -0.00084 1.93800 A11 1.92380 0.00031 0.00082 0.00097 0.00179 1.92559 A12 1.91567 -0.00001 -0.00029 0.00068 0.00039 1.91606 A13 1.88401 -0.00013 0.00025 -0.00010 0.00015 1.88416 A14 1.88160 -0.00021 -0.00051 -0.00058 -0.00109 1.88051 A15 2.02645 0.00051 -0.00005 0.00203 0.00199 2.02843 A16 1.84481 0.00002 0.00036 -0.00167 -0.00131 1.84350 A17 1.92269 -0.00003 0.00046 0.00065 0.00110 1.92380 A18 1.89546 -0.00020 -0.00049 -0.00070 -0.00120 1.89427 A19 2.09284 -0.00006 -0.00030 -0.00017 -0.00047 2.09237 A20 2.05181 0.00040 -0.00008 0.00092 0.00084 2.05264 A21 1.97195 -0.00039 -0.00061 -0.00083 -0.00145 1.97051 A22 1.94898 0.00016 -0.00025 0.00132 0.00107 1.95005 A23 1.93407 -0.00011 -0.00008 -0.00041 -0.00050 1.93357 A24 1.93106 -0.00002 -0.00032 0.00053 0.00020 1.93126 A25 1.87693 -0.00002 0.00021 -0.00044 -0.00023 1.87670 A26 1.87306 -0.00005 0.00028 -0.00071 -0.00044 1.87262 A27 1.89744 0.00004 0.00021 -0.00035 -0.00014 1.89730 A28 1.91793 -0.00009 -0.00033 0.00022 -0.00011 1.91782 A29 1.93597 0.00003 -0.00031 0.00078 0.00047 1.93644 A30 1.92304 -0.00006 -0.00026 0.00014 -0.00011 1.92293 A31 1.89422 0.00005 0.00033 -0.00028 0.00005 1.89427 A32 1.89535 0.00006 0.00028 -0.00031 -0.00003 1.89532 A33 1.89654 0.00001 0.00032 -0.00059 -0.00027 1.89627 A34 1.92935 -0.00031 -0.00118 0.00086 -0.00032 1.92903 A35 1.79075 -0.00085 -0.00215 -0.00012 -0.00227 1.78848 A36 1.88811 -0.00062 -0.00214 0.00080 -0.00133 1.88677 D1 0.97544 0.00016 -0.00111 0.00561 0.00450 0.97994 D2 -3.12781 -0.00003 -0.00121 0.00406 0.00285 -3.12495 D3 -1.08336 -0.00010 -0.00172 0.00447 0.00274 -1.08061 D4 -1.10629 0.00017 -0.00110 0.00572 0.00463 -1.10167 D5 1.07365 -0.00002 -0.00119 0.00417 0.00298 1.07663 D6 3.11810 -0.00009 -0.00171 0.00458 0.00287 3.12097 D7 3.09368 0.00014 -0.00110 0.00542 0.00431 3.09799 D8 -1.00956 -0.00004 -0.00120 0.00387 0.00267 -1.00690 D9 1.03488 -0.00011 -0.00171 0.00427 0.00256 1.03744 D10 3.11165 -0.00008 0.00167 0.01179 0.01345 3.12510 D11 1.12630 0.00007 0.00138 0.01406 0.01544 1.14173 D12 -1.00371 0.00014 0.00244 0.01404 0.01649 -0.98723 D13 0.93007 -0.00006 0.00168 0.01330 0.01498 0.94505 D14 -1.05528 0.00009 0.00139 0.01558 0.01696 -1.03832 D15 3.09789 0.00016 0.00245 0.01556 0.01801 3.11590 D16 -1.19723 -0.00012 0.00150 0.01232 0.01382 -1.18341 D17 3.10060 0.00003 0.00121 0.01460 0.01581 3.11641 D18 0.97059 0.00010 0.00228 0.01458 0.01686 0.98745 D19 -1.09892 -0.00002 -0.00101 0.00327 0.00226 -1.09666 D20 3.08969 -0.00004 -0.00101 0.00298 0.00197 3.09167 D21 0.98888 -0.00003 -0.00104 0.00312 0.00208 0.99096 D22 1.08869 -0.00009 -0.00122 0.00226 0.00104 1.08974 D23 -1.00588 -0.00011 -0.00122 0.00197 0.00076 -1.00512 D24 -3.10669 -0.00011 -0.00125 0.00211 0.00086 -3.10583 D25 -3.06247 0.00016 -0.00040 0.00341 0.00302 -3.05945 D26 1.12615 0.00014 -0.00040 0.00313 0.00273 1.12888 D27 -0.97466 0.00014 -0.00043 0.00326 0.00283 -0.97183 D28 -3.09388 -0.00017 -0.00271 -0.00983 -0.01255 -3.10643 D29 1.11016 -0.00021 -0.00259 -0.01037 -0.01296 1.09720 D30 -1.03080 -0.00016 -0.00291 -0.01045 -0.01337 -1.04416 D31 2.90815 -0.00008 -0.00088 -0.00690 -0.00778 2.90037 D32 -0.86284 -0.00029 -0.00275 -0.00733 -0.01009 -0.87293 D33 -1.22730 0.00010 -0.00020 -0.00496 -0.00516 -1.23246 D34 1.28489 -0.00011 -0.00207 -0.00540 -0.00747 1.27743 D35 0.78549 -0.00001 0.00020 -0.00700 -0.00680 0.77868 D36 -2.98550 -0.00022 -0.00167 -0.00744 -0.00911 -2.99461 D37 1.27233 0.00003 -0.00098 0.00114 0.00015 1.27249 D38 -0.81972 0.00002 -0.00102 0.00109 0.00007 -0.81965 D39 -2.92572 0.00006 -0.00101 0.00145 0.00044 -2.92528 D40 -1.26656 -0.00003 0.00064 0.00097 0.00161 -1.26495 D41 2.92457 -0.00004 0.00060 0.00093 0.00153 2.92609 D42 0.81857 0.00000 0.00060 0.00129 0.00189 0.82047 D43 0.64742 -0.00011 0.00112 -0.00573 -0.00461 0.64282 D44 -3.08164 -0.00021 -0.00054 -0.00595 -0.00649 -3.08812 D45 -1.67109 -0.00013 -0.00607 -0.00109 -0.00716 -1.67825 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.035609 0.001800 NO RMS Displacement 0.010778 0.001200 NO Predicted change in Energy=-1.768562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.151650 -1.091039 1.925980 2 6 0 -0.973922 -1.333500 1.253792 3 1 0 -0.863101 -2.373197 0.947852 4 1 0 -1.915629 -1.227227 1.790580 5 6 0 -0.964844 -0.443006 0.018862 6 6 0 0.373696 -0.519390 -0.732023 7 1 0 0.303836 0.131996 -1.617880 8 1 0 0.479671 -1.533562 -1.120572 9 6 0 1.598084 -0.183572 0.062298 10 6 0 2.941324 -0.520210 -0.471681 11 1 0 3.227561 0.142722 -1.301543 12 1 0 2.963267 -1.543201 -0.846326 13 1 0 3.700509 -0.415399 0.303419 14 6 0 -2.128065 -0.770227 -0.904240 15 1 0 -2.035536 -1.793464 -1.268905 16 1 0 -2.146531 -0.098481 -1.759909 17 1 0 -3.071552 -0.676703 -0.367484 18 8 0 -1.147870 0.879051 0.590281 19 8 0 -1.212497 1.860919 -0.435698 20 1 0 -0.303698 2.186196 -0.470688 21 8 0 1.587491 0.983512 0.784339 22 1 0 0.697280 1.109942 1.137498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089383 0.000000 3 H 1.762619 1.089426 0.000000 4 H 1.774402 1.089150 1.769535 0.000000 5 C 2.172172 1.522536 2.144530 2.158236 0.000000 6 C 2.769070 2.534228 2.790742 3.479306 1.536669 7 H 3.776536 3.467975 3.771036 4.288487 2.149210 8 H 3.142590 2.791159 2.605072 3.782342 2.138749 9 C 2.712632 3.058956 3.411172 4.052451 2.576392 10 C 3.954884 4.355210 4.463438 5.404414 3.937606 11 H 4.833026 5.134339 5.303126 6.155518 4.434277 12 H 4.194382 4.467207 4.306862 5.554885 4.170017 13 H 4.234185 4.857616 5.007475 5.866151 4.674105 14 C 3.466883 2.511260 2.756790 2.741538 1.520616 15 H 3.774880 2.775355 2.573850 3.113752 2.151386 16 H 4.307030 3.461601 3.762113 3.732742 2.163125 17 H 3.735971 2.731294 3.079846 2.509278 2.154552 18 O 2.580272 2.316439 3.284215 2.542947 1.451845 19 O 3.926445 3.621548 4.468112 3.871351 2.361361 20 H 4.062931 3.976342 4.807624 4.400354 2.754901 21 O 2.937979 3.485653 4.159283 4.262833 3.022470 22 H 2.487308 2.962575 3.821388 3.565974 2.534886 6 7 8 9 10 6 C 0.000000 7 H 1.101784 0.000000 8 H 1.091213 1.747088 0.000000 9 C 1.497614 2.144216 2.114829 0.000000 10 C 2.580793 2.948811 2.740013 1.484167 0.000000 11 H 2.984509 2.940808 3.223907 2.149820 1.100037 12 H 2.786958 3.236380 2.498710 2.130238 1.089656 13 H 3.485777 3.940612 3.694839 2.128867 1.090013 14 C 2.520195 2.690248 2.725760 3.893912 5.093949 15 H 2.777752 3.049892 2.532947 4.191307 5.198642 16 H 2.754135 2.465277 3.060253 4.165313 5.265326 17 H 3.468049 3.689272 3.729951 4.715230 6.015814 18 O 2.453423 2.746183 3.375887 2.991354 4.450528 19 O 2.875706 2.585729 3.854216 3.511027 4.788037 20 H 2.801313 2.429997 3.856503 3.084907 4.225494 21 O 2.455884 2.853683 3.345387 1.372421 2.381518 22 H 2.500907 2.950133 3.483439 1.908057 3.206647 11 12 13 14 15 11 H 0.000000 12 H 1.766185 0.000000 13 H 1.763826 1.771264 0.000000 14 C 5.447390 5.150001 5.962937 0.000000 15 H 5.608037 5.022872 6.105202 1.090210 0.000000 16 H 5.398995 5.388126 6.208514 1.088005 1.768155 17 H 6.420494 6.115484 6.810228 1.089505 1.770040 18 O 4.823441 4.983232 5.026398 2.431973 3.374443 19 O 4.839009 5.403116 5.464938 2.825017 3.837465 20 H 4.163640 4.972180 4.837480 3.500960 4.412948 21 O 2.783462 3.306979 2.579357 4.442101 5.005371 22 H 3.645101 4.013654 3.470121 3.960594 4.657126 16 17 18 19 20 16 H 0.000000 17 H 1.768856 0.000000 18 O 2.734280 2.652967 0.000000 19 O 2.542676 3.146468 1.421574 0.000000 20 H 3.205913 3.983448 1.883324 0.965892 0.000000 21 O 4.646163 5.078355 2.744225 3.177777 2.568684 22 H 4.235861 4.434091 1.938385 2.585761 2.178656 21 22 21 O 0.000000 22 H 0.966013 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.127723 -1.064107 1.939315 2 6 0 -0.950730 -1.324886 1.274927 3 1 0 -0.830570 -2.367740 0.983609 4 1 0 -1.890832 -1.220544 1.814897 5 6 0 -0.957051 -0.452500 0.027122 6 6 0 0.378488 -0.525972 -0.729376 7 1 0 0.297455 0.111630 -1.624264 8 1 0 0.493128 -1.544564 -1.103640 9 6 0 1.603212 -0.165896 0.053723 10 6 0 2.947239 -0.496360 -0.482126 11 1 0 3.222436 0.157297 -1.323007 12 1 0 2.978014 -1.524438 -0.841931 13 1 0 3.709108 -0.372358 0.287489 14 6 0 -2.121337 -0.805229 -0.885179 15 1 0 -2.019930 -1.832675 -1.235362 16 1 0 -2.151044 -0.146296 -1.750442 17 1 0 -3.063086 -0.713655 -0.345047 18 8 0 -1.151048 0.875804 0.580140 19 8 0 -1.230992 1.841839 -0.459696 20 1 0 -0.325823 2.175977 -0.504048 21 8 0 1.583999 1.011450 0.758725 22 1 0 0.694271 1.133793 1.114532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2937297 1.1702890 1.0135894 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2859729459 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2712887990 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001478 -0.000589 -0.001087 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037193296 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000074152 0.000007117 -0.000074452 2 6 -0.000011728 0.000099356 -0.000148146 3 1 0.000008578 0.000072601 -0.000021681 4 1 0.000064646 0.000027156 -0.000074611 5 6 0.000108808 0.000035286 -0.000020330 6 6 0.000040852 -0.000066220 0.000056821 7 1 -0.000096831 -0.000086718 0.000157485 8 1 -0.000004244 0.000058741 0.000049611 9 6 -0.000237712 -0.000220450 -0.000168682 10 6 -0.000078995 0.000081563 -0.000023981 11 1 -0.000042796 -0.000059059 0.000106474 12 1 -0.000017215 0.000068019 0.000037229 13 1 -0.000081959 -0.000003731 -0.000040124 14 6 0.000165970 0.000050089 0.000033574 15 1 0.000016119 0.000073831 0.000050318 16 1 0.000047523 0.000014829 0.000045147 17 1 0.000120593 0.000034750 0.000009746 18 8 0.000733603 -0.000287669 0.000404160 19 8 -0.000013200 0.000191241 -0.000404751 20 1 -0.000234551 -0.000101693 0.000042483 21 8 -0.000584770 0.000185556 0.000073325 22 1 0.000171465 -0.000174594 -0.000089614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733603 RMS 0.000168305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001367435 RMS 0.000254786 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= 1.43D-07 DEPred=-1.77D-05 R=-8.11D-03 Trust test=-8.11D-03 RLast= 5.87D-02 DXMaxT set to 9.30D-02 ITU= -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00317 0.00373 0.00555 0.00735 0.00864 Eigenvalues --- 0.01008 0.01389 0.01669 0.03789 0.04282 Eigenvalues --- 0.04791 0.05443 0.05504 0.05600 0.05708 Eigenvalues --- 0.05735 0.06419 0.07254 0.07302 0.07365 Eigenvalues --- 0.09912 0.13617 0.15530 0.15976 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.16070 0.16634 0.17514 0.19084 Eigenvalues --- 0.21633 0.22771 0.23894 0.28457 0.29500 Eigenvalues --- 0.30319 0.31224 0.32039 0.32914 0.33453 Eigenvalues --- 0.33579 0.34030 0.34118 0.34153 0.34181 Eigenvalues --- 0.34209 0.34258 0.34295 0.34410 0.35789 Eigenvalues --- 0.36526 0.42667 0.48425 0.50734 0.51981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.10537152D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45654 0.45243 0.09103 Iteration 1 RMS(Cart)= 0.00575324 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 -0.00010 -0.00052 0.00046 -0.00006 2.05858 R2 2.05872 -0.00006 -0.00047 0.00045 -0.00002 2.05870 R3 2.05819 -0.00009 -0.00056 0.00049 -0.00007 2.05812 R4 2.87718 -0.00038 -0.00072 -0.00009 -0.00082 2.87636 R5 2.90388 -0.00088 -0.00181 0.00058 -0.00123 2.90265 R6 2.87355 -0.00039 -0.00120 0.00044 -0.00076 2.87279 R7 2.74359 -0.00023 0.00001 -0.00018 -0.00017 2.74342 R8 2.08207 -0.00017 -0.00097 0.00088 -0.00010 2.08197 R9 2.06209 -0.00007 -0.00046 0.00042 -0.00004 2.06205 R10 2.83008 -0.00080 -0.00095 -0.00003 -0.00098 2.82910 R11 2.80467 -0.00025 -0.00061 0.00017 -0.00045 2.80422 R12 2.59350 0.00000 0.00036 -0.00048 -0.00012 2.59338 R13 2.07877 -0.00013 -0.00075 0.00066 -0.00010 2.07867 R14 2.05915 -0.00008 -0.00052 0.00048 -0.00004 2.05911 R15 2.05983 -0.00009 -0.00058 0.00052 -0.00006 2.05976 R16 2.06020 -0.00008 -0.00052 0.00048 -0.00004 2.06015 R17 2.05603 -0.00003 -0.00051 0.00051 0.00000 2.05603 R18 2.05887 -0.00010 -0.00056 0.00048 -0.00007 2.05879 R19 2.68639 0.00033 0.00092 -0.00043 0.00049 2.68688 R20 1.82527 -0.00026 -0.00106 0.00109 0.00002 1.82529 R21 1.82550 -0.00021 -0.00066 0.00062 -0.00004 1.82546 A1 1.88484 0.00004 0.00010 0.00014 0.00023 1.88507 A2 1.90371 0.00004 0.00033 -0.00018 0.00014 1.90386 A3 1.94529 -0.00002 -0.00018 -0.00006 -0.00023 1.94506 A4 1.89598 0.00005 -0.00004 0.00030 0.00026 1.89624 A5 1.90688 -0.00004 0.00008 -0.00029 -0.00021 1.90667 A6 1.92606 -0.00005 -0.00028 0.00010 -0.00017 1.92589 A7 1.95246 0.00002 -0.00005 0.00001 -0.00004 1.95242 A8 1.94117 -0.00003 0.00040 -0.00004 0.00036 1.94153 A9 1.78504 0.00006 0.00009 -0.00030 -0.00021 1.78483 A10 1.93800 0.00010 0.00044 -0.00021 0.00024 1.93823 A11 1.92559 -0.00025 -0.00061 -0.00009 -0.00069 1.92490 A12 1.91606 0.00010 -0.00034 0.00065 0.00030 1.91636 A13 1.88416 0.00021 0.00003 -0.00060 -0.00057 1.88359 A14 1.88051 0.00051 0.00036 0.00094 0.00131 1.88182 A15 2.02843 -0.00137 -0.00110 -0.00141 -0.00251 2.02593 A16 1.84350 -0.00015 0.00087 -0.00038 0.00049 1.84400 A17 1.92380 0.00043 -0.00039 0.00072 0.00032 1.92412 A18 1.89427 0.00046 0.00043 0.00081 0.00124 1.89551 A19 2.09237 0.00036 0.00012 0.00033 0.00045 2.09282 A20 2.05264 -0.00071 -0.00049 -0.00081 -0.00130 2.05135 A21 1.97051 0.00037 0.00051 -0.00027 0.00024 1.97075 A22 1.95005 -0.00001 -0.00069 0.00079 0.00009 1.95014 A23 1.93357 -0.00001 0.00023 -0.00036 -0.00012 1.93345 A24 1.93126 -0.00004 -0.00025 0.00007 -0.00018 1.93108 A25 1.87670 0.00003 0.00022 -0.00010 0.00012 1.87682 A26 1.87262 0.00002 0.00036 -0.00033 0.00004 1.87266 A27 1.89730 0.00002 0.00017 -0.00010 0.00007 1.89738 A28 1.91782 -0.00001 -0.00009 -0.00002 -0.00011 1.91771 A29 1.93644 -0.00007 -0.00039 0.00020 -0.00019 1.93624 A30 1.92293 -0.00009 -0.00005 -0.00031 -0.00037 1.92256 A31 1.89427 0.00005 0.00012 0.00016 0.00029 1.89456 A32 1.89532 0.00006 0.00014 0.00012 0.00026 1.89558 A33 1.89627 0.00007 0.00029 -0.00014 0.00015 1.89642 A34 1.92903 -0.00041 -0.00035 -0.00061 -0.00097 1.92806 A35 1.78848 -0.00007 0.00027 -0.00143 -0.00116 1.78732 A36 1.88677 -0.00025 -0.00023 -0.00133 -0.00156 1.88521 D1 0.97994 -0.00012 -0.00294 0.00321 0.00027 0.98021 D2 -3.12495 0.00000 -0.00209 0.00291 0.00082 -3.12413 D3 -1.08061 0.00013 -0.00226 0.00348 0.00122 -1.07940 D4 -1.10167 -0.00012 -0.00301 0.00327 0.00026 -1.10140 D5 1.07663 0.00000 -0.00215 0.00297 0.00081 1.07744 D6 3.12097 0.00013 -0.00232 0.00353 0.00121 3.12218 D7 3.09799 -0.00012 -0.00284 0.00301 0.00017 3.09817 D8 -1.00690 0.00000 -0.00199 0.00271 0.00072 -1.00617 D9 1.03744 0.00013 -0.00216 0.00328 0.00112 1.03856 D10 3.12510 0.00012 -0.00656 0.00044 -0.00613 3.11898 D11 1.14173 -0.00006 -0.00777 0.00071 -0.00707 1.13467 D12 -0.98723 -0.00013 -0.00786 -0.00012 -0.00799 -0.99521 D13 0.94505 0.00007 -0.00739 0.00064 -0.00675 0.93830 D14 -1.03832 -0.00011 -0.00860 0.00092 -0.00768 -1.04600 D15 3.11590 -0.00017 -0.00869 0.00008 -0.00860 3.10730 D16 -1.18341 0.00005 -0.00684 0.00003 -0.00682 -1.19022 D17 3.11641 -0.00013 -0.00805 0.00030 -0.00775 3.10866 D18 0.98745 -0.00020 -0.00814 -0.00054 -0.00867 0.97877 D19 -1.09666 0.00002 -0.00168 0.00228 0.00060 -1.09606 D20 3.09167 0.00000 -0.00153 0.00196 0.00043 3.09210 D21 0.99096 0.00003 -0.00160 0.00222 0.00062 0.99158 D22 1.08974 0.00009 -0.00111 0.00210 0.00099 1.09073 D23 -1.00512 0.00008 -0.00096 0.00178 0.00083 -1.00429 D24 -3.10583 0.00010 -0.00103 0.00204 0.00101 -3.10481 D25 -3.05945 -0.00009 -0.00182 0.00230 0.00048 -3.05897 D26 1.12888 -0.00010 -0.00166 0.00198 0.00032 1.12919 D27 -0.97183 -0.00008 -0.00173 0.00223 0.00050 -0.97133 D28 -3.10643 0.00016 0.00560 0.00158 0.00718 -3.09925 D29 1.09720 0.00022 0.00588 0.00177 0.00766 1.10485 D30 -1.04416 0.00019 0.00596 0.00166 0.00762 -1.03655 D31 2.90037 0.00019 0.00383 0.00266 0.00649 2.90686 D32 -0.87293 0.00033 0.00425 0.00128 0.00553 -0.86740 D33 -1.23246 -0.00021 0.00272 0.00137 0.00408 -1.22838 D34 1.27743 -0.00007 0.00313 -0.00001 0.00312 1.28055 D35 0.77868 0.00011 0.00379 0.00176 0.00555 0.78423 D36 -2.99461 0.00025 0.00420 0.00039 0.00459 -2.99002 D37 1.27249 -0.00010 -0.00052 0.00013 -0.00039 1.27209 D38 -0.81965 -0.00012 -0.00050 -0.00003 -0.00052 -0.82017 D39 -2.92528 -0.00011 -0.00069 0.00028 -0.00041 -2.92569 D40 -1.26495 0.00013 -0.00059 0.00164 0.00105 -1.26390 D41 2.92609 0.00011 -0.00056 0.00148 0.00092 2.92702 D42 0.82047 0.00012 -0.00076 0.00179 0.00103 0.82150 D43 0.64282 -0.00003 0.00300 -0.00200 0.00101 0.64383 D44 -3.08812 0.00013 0.00329 -0.00305 0.00024 -3.08788 D45 -1.67825 -0.00002 0.00117 -0.00931 -0.00814 -1.68639 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.020080 0.001800 NO RMS Displacement 0.005755 0.001200 NO Predicted change in Energy=-1.189037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.151058 -1.096358 1.925100 2 6 0 -0.974579 -1.335581 1.253332 3 1 0 -0.867746 -2.375442 0.946560 4 1 0 -1.915632 -1.225919 1.790508 5 6 0 -0.962756 -0.444710 0.019230 6 6 0 0.374474 -0.525940 -0.732150 7 1 0 0.303855 0.121370 -1.620865 8 1 0 0.480846 -1.541965 -1.115654 9 6 0 1.597102 -0.184556 0.061535 10 6 0 2.941741 -0.515887 -0.471584 11 1 0 3.225348 0.147169 -1.302181 12 1 0 2.968202 -1.539283 -0.844768 13 1 0 3.700088 -0.406679 0.303681 14 6 0 -2.127778 -0.765868 -0.903069 15 1 0 -2.040378 -1.789431 -1.268013 16 1 0 -2.143353 -0.093587 -1.758374 17 1 0 -3.070262 -0.667752 -0.365450 18 8 0 -1.138912 0.877673 0.591824 19 8 0 -1.209509 1.858727 -0.434900 20 1 0 -0.301784 2.186894 -0.471108 21 8 0 1.580578 0.983968 0.781009 22 1 0 0.689337 1.105318 1.133286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089352 0.000000 3 H 1.762736 1.089418 0.000000 4 H 1.774436 1.089112 1.769665 0.000000 5 C 2.171599 1.522104 2.143990 2.157704 0.000000 6 C 2.768129 2.533298 2.789593 3.478269 1.536018 7 H 3.776728 3.466714 3.768075 4.287047 2.148176 8 H 3.137524 2.788001 2.601175 3.780049 2.139139 9 C 2.712991 3.059212 3.414488 4.051306 2.573391 10 C 3.955559 4.357154 4.470041 5.405116 3.935868 11 H 4.833406 5.135034 5.307901 6.154654 4.431327 12 H 4.195013 4.470910 4.315381 5.558301 4.170972 13 H 4.235089 4.859753 5.015419 5.866696 4.671667 14 C 3.466293 2.510878 2.756725 2.740804 1.520215 15 H 3.774368 2.774723 2.573481 3.112500 2.150939 16 H 4.306132 3.461063 3.761742 3.732103 2.162631 17 H 3.735248 2.730996 3.080365 2.508560 2.153906 18 O 2.578813 2.315835 3.283614 2.542682 1.451754 19 O 3.927142 3.620625 4.466925 3.868603 2.360708 20 H 4.067466 3.979219 4.810926 4.400762 2.757291 21 O 2.938582 3.483134 4.160208 4.257484 3.014958 22 H 2.486084 2.956521 3.817730 3.557031 2.524503 6 7 8 9 10 6 C 0.000000 7 H 1.101731 0.000000 8 H 1.091190 1.747354 0.000000 9 C 1.497097 2.143956 2.115268 0.000000 10 C 2.580476 2.947098 2.742929 1.483931 0.000000 11 H 2.984207 2.938936 3.228041 2.149639 1.099985 12 H 2.786929 3.234013 2.502064 2.129926 1.089635 13 H 3.485237 3.939177 3.696878 2.128503 1.089979 14 C 2.519532 2.686123 2.729916 3.891415 5.093985 15 H 2.777601 3.044847 2.537917 4.192205 5.203625 16 H 2.753093 2.460476 3.065504 4.160691 5.262352 17 H 3.467100 3.685573 3.733286 4.711696 6.014857 18 O 2.452218 2.747647 3.375462 2.982501 4.441236 19 O 2.878193 2.591369 3.858164 3.506924 4.782574 20 H 2.808013 2.440313 3.864239 3.084356 4.222023 21 O 2.454416 2.853611 3.344709 1.372357 2.381453 22 H 2.497998 2.949932 3.479843 1.906951 3.205813 11 12 13 14 15 11 H 0.000000 12 H 1.766202 0.000000 13 H 1.763780 1.771267 0.000000 14 C 5.445078 5.154666 5.962322 0.000000 15 H 5.610655 5.032651 6.110252 1.090186 0.000000 16 H 5.393424 5.390056 6.204507 1.088003 1.768317 17 H 6.416873 6.119833 6.808343 1.089467 1.770154 18 O 4.813279 4.977335 5.014829 2.431828 3.374178 19 O 4.832138 5.400716 5.457262 2.819733 3.833207 20 H 4.158343 4.971602 4.831345 3.498521 4.412361 21 O 2.783016 3.306878 2.579547 4.432826 5.000155 22 H 3.644297 4.012461 3.469727 3.947685 4.647274 16 17 18 19 20 16 H 0.000000 17 H 1.768916 0.000000 18 O 2.734169 2.652324 0.000000 19 O 2.536765 3.138522 1.421835 0.000000 20 H 3.201410 3.978020 1.882730 0.965904 0.000000 21 O 4.634356 5.066839 2.728135 3.166737 2.560882 22 H 4.221754 4.418662 1.920286 2.575353 2.173984 21 22 21 O 0.000000 22 H 0.965990 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.130246 -1.071853 1.936812 2 6 0 -0.954205 -1.327648 1.271720 3 1 0 -0.838706 -2.370367 0.978070 4 1 0 -1.894042 -1.219922 1.811411 5 6 0 -0.955982 -0.452907 0.026077 6 6 0 0.378855 -0.531241 -0.729850 7 1 0 0.298392 0.103701 -1.626616 8 1 0 0.493351 -1.551133 -1.100533 9 6 0 1.601426 -0.167912 0.054122 10 6 0 2.946961 -0.493390 -0.480339 11 1 0 3.220794 0.161420 -1.320699 12 1 0 2.981663 -1.521278 -0.840267 13 1 0 3.707418 -0.366859 0.290212 14 6 0 -2.121672 -0.797146 -0.887005 15 1 0 -2.025999 -1.824514 -1.238951 16 1 0 -2.147196 -0.136278 -1.750922 17 1 0 -3.062828 -0.700973 -0.346714 18 8 0 -1.142406 0.875111 0.582138 19 8 0 -1.226605 1.841949 -0.456971 20 1 0 -0.322214 2.178226 -0.501305 21 8 0 1.576701 1.009704 0.758375 22 1 0 0.685800 1.127174 1.112822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2961387 1.1729287 1.0155567 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6197571158 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6050791416 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000817 0.000310 0.000426 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037204875 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000051473 -0.000017387 -0.000038810 2 6 -0.000039043 -0.000029415 -0.000022110 3 1 0.000009923 0.000062681 0.000018290 4 1 0.000058772 -0.000001340 -0.000038564 5 6 0.000016460 -0.000081702 -0.000032590 6 6 0.000003067 0.000022450 -0.000062186 7 1 -0.000010729 -0.000041977 0.000095143 8 1 -0.000029676 0.000048950 0.000045234 9 6 0.000040080 -0.000001048 -0.000091461 10 6 -0.000010630 -0.000012779 -0.000026624 11 1 -0.000042850 -0.000038375 0.000076342 12 1 0.000006874 0.000046771 0.000014211 13 1 -0.000050511 -0.000010511 -0.000036068 14 6 0.000019143 0.000052869 0.000025486 15 1 0.000020235 0.000067657 0.000052379 16 1 0.000013385 -0.000042488 0.000052852 17 1 0.000053641 0.000003979 -0.000023892 18 8 -0.000058079 -0.000196484 0.000137039 19 8 0.000170426 0.000214948 -0.000157744 20 1 -0.000178477 -0.000087402 -0.000031171 21 8 0.000028482 0.000034565 0.000081170 22 1 0.000030981 0.000006040 -0.000036924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214948 RMS 0.000067853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224280 RMS 0.000053370 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.16D-05 DEPred=-1.19D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 1.5636D-01 9.1724D-02 Trust test= 9.74D-01 RLast= 3.06D-02 DXMaxT set to 9.30D-02 ITU= 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00309 0.00370 0.00552 0.00743 0.00860 Eigenvalues --- 0.01148 0.01362 0.01693 0.03872 0.04290 Eigenvalues --- 0.04772 0.05457 0.05510 0.05608 0.05709 Eigenvalues --- 0.05735 0.06519 0.07253 0.07317 0.07412 Eigenvalues --- 0.09832 0.13736 0.15728 0.15950 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16041 0.16079 0.16618 0.17611 0.19080 Eigenvalues --- 0.21706 0.23196 0.26547 0.28702 0.29503 Eigenvalues --- 0.30292 0.31208 0.32812 0.32934 0.33437 Eigenvalues --- 0.34007 0.34116 0.34147 0.34178 0.34206 Eigenvalues --- 0.34239 0.34293 0.34356 0.34789 0.35520 Eigenvalues --- 0.37013 0.42447 0.48011 0.52102 0.52273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.62611117D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.70758 0.11005 0.13170 0.05067 Iteration 1 RMS(Cart)= 0.00148376 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 -0.00007 -0.00018 0.00002 -0.00016 2.05842 R2 2.05870 -0.00006 -0.00018 0.00003 -0.00014 2.05856 R3 2.05812 -0.00007 -0.00020 0.00003 -0.00017 2.05796 R4 2.87636 -0.00007 -0.00012 -0.00014 -0.00026 2.87610 R5 2.90265 -0.00006 -0.00037 0.00012 -0.00025 2.90240 R6 2.87279 -0.00016 -0.00032 -0.00018 -0.00050 2.87229 R7 2.74342 -0.00007 0.00005 -0.00014 -0.00009 2.74333 R8 2.08197 -0.00010 -0.00035 0.00009 -0.00025 2.08172 R9 2.06205 -0.00006 -0.00017 0.00001 -0.00016 2.06189 R10 2.82910 0.00000 -0.00009 0.00001 -0.00008 2.82902 R11 2.80422 -0.00009 -0.00016 -0.00010 -0.00026 2.80397 R12 2.59338 0.00006 0.00014 -0.00003 0.00011 2.59349 R13 2.07867 -0.00009 -0.00027 0.00004 -0.00023 2.07844 R14 2.05911 -0.00005 -0.00019 0.00007 -0.00012 2.05900 R15 2.05976 -0.00006 -0.00021 0.00006 -0.00015 2.05961 R16 2.06015 -0.00008 -0.00019 0.00001 -0.00018 2.05997 R17 2.05603 -0.00007 -0.00021 0.00005 -0.00016 2.05587 R18 2.05879 -0.00006 -0.00020 0.00006 -0.00014 2.05865 R19 2.68688 0.00022 0.00022 0.00032 0.00054 2.68742 R20 1.82529 -0.00020 -0.00040 0.00012 -0.00028 1.82501 R21 1.82546 -0.00004 -0.00024 0.00019 -0.00005 1.82540 A1 1.88507 -0.00001 0.00000 -0.00004 -0.00004 1.88503 A2 1.90386 0.00000 0.00011 -0.00008 0.00002 1.90388 A3 1.94506 0.00001 -0.00004 0.00003 -0.00001 1.94505 A4 1.89624 0.00001 -0.00007 0.00015 0.00008 1.89632 A5 1.90667 0.00000 0.00006 -0.00006 0.00000 1.90667 A6 1.92589 -0.00001 -0.00007 0.00001 -0.00006 1.92583 A7 1.95242 0.00000 -0.00003 0.00013 0.00010 1.95252 A8 1.94153 -0.00001 0.00004 -0.00016 -0.00011 1.94141 A9 1.78483 0.00003 0.00005 0.00023 0.00028 1.78511 A10 1.93823 0.00001 0.00008 -0.00017 -0.00009 1.93814 A11 1.92490 0.00001 0.00008 0.00010 0.00018 1.92508 A12 1.91636 -0.00004 -0.00023 -0.00011 -0.00034 1.91602 A13 1.88359 -0.00005 0.00020 -0.00025 -0.00005 1.88354 A14 1.88182 -0.00007 -0.00031 -0.00009 -0.00040 1.88142 A15 2.02593 0.00013 0.00036 -0.00004 0.00032 2.02625 A16 1.84400 0.00003 0.00018 -0.00009 0.00009 1.84409 A17 1.92412 -0.00003 -0.00018 0.00031 0.00012 1.92424 A18 1.89551 -0.00003 -0.00027 0.00016 -0.00011 1.89540 A19 2.09282 -0.00007 -0.00012 -0.00003 -0.00015 2.09266 A20 2.05135 0.00010 0.00021 0.00009 0.00030 2.05164 A21 1.97075 -0.00003 0.00004 -0.00011 -0.00007 1.97068 A22 1.95014 -0.00004 -0.00028 0.00009 -0.00020 1.94995 A23 1.93345 0.00002 0.00011 0.00002 0.00012 1.93357 A24 1.93108 -0.00001 -0.00006 -0.00001 -0.00008 1.93100 A25 1.87682 0.00001 0.00006 0.00002 0.00008 1.87690 A26 1.87266 0.00002 0.00014 -0.00008 0.00005 1.87271 A27 1.89738 0.00000 0.00006 -0.00003 0.00003 1.89740 A28 1.91771 -0.00005 -0.00003 -0.00024 -0.00027 1.91744 A29 1.93624 0.00000 -0.00011 0.00008 -0.00002 1.93622 A30 1.92256 0.00000 0.00006 -0.00009 -0.00003 1.92253 A31 1.89456 0.00002 -0.00001 0.00013 0.00012 1.89468 A32 1.89558 0.00002 0.00000 0.00010 0.00010 1.89568 A33 1.89642 0.00001 0.00009 0.00002 0.00010 1.89652 A34 1.92806 -0.00012 0.00005 -0.00019 -0.00014 1.92793 A35 1.78732 0.00002 0.00022 -0.00008 0.00013 1.78745 A36 1.88521 0.00000 0.00017 -0.00021 -0.00004 1.88517 D1 0.98021 0.00001 -0.00118 0.00203 0.00085 0.98106 D2 -3.12413 0.00001 -0.00106 0.00179 0.00073 -3.12341 D3 -1.07940 -0.00002 -0.00129 0.00172 0.00043 -1.07897 D4 -1.10140 0.00002 -0.00119 0.00210 0.00090 -1.10050 D5 1.07744 0.00002 -0.00108 0.00185 0.00078 1.07822 D6 3.12218 -0.00001 -0.00130 0.00178 0.00048 3.12266 D7 3.09817 0.00001 -0.00111 0.00195 0.00083 3.09900 D8 -1.00617 0.00001 -0.00100 0.00170 0.00071 -1.00547 D9 1.03856 -0.00002 -0.00122 0.00163 0.00041 1.03897 D10 3.11898 -0.00003 -0.00025 -0.00023 -0.00048 3.11850 D11 1.13467 -0.00001 -0.00041 0.00005 -0.00036 1.13431 D12 -0.99521 0.00000 -0.00006 -0.00006 -0.00012 -0.99533 D13 0.93830 -0.00002 -0.00034 0.00001 -0.00034 0.93797 D14 -1.04600 0.00000 -0.00050 0.00028 -0.00022 -1.04622 D15 3.10730 0.00001 -0.00016 0.00018 0.00002 3.10732 D16 -1.19022 0.00002 -0.00015 0.00019 0.00004 -1.19019 D17 3.10866 0.00004 -0.00031 0.00047 0.00015 3.10881 D18 0.97877 0.00005 0.00003 0.00036 0.00039 0.97916 D19 -1.09606 0.00001 -0.00084 0.00185 0.00101 -1.09505 D20 3.09210 0.00001 -0.00074 0.00179 0.00105 3.09315 D21 0.99158 0.00000 -0.00082 0.00177 0.00095 0.99253 D22 1.09073 0.00001 -0.00078 0.00178 0.00099 1.09172 D23 -1.00429 0.00001 -0.00068 0.00172 0.00103 -1.00326 D24 -3.10481 0.00001 -0.00076 0.00170 0.00094 -3.10388 D25 -3.05897 0.00000 -0.00079 0.00172 0.00093 -3.05804 D26 1.12919 0.00000 -0.00069 0.00166 0.00097 1.13016 D27 -0.97133 -0.00001 -0.00077 0.00164 0.00087 -0.97045 D28 -3.09925 0.00003 -0.00049 0.00243 0.00194 -3.09730 D29 1.10485 0.00000 -0.00052 0.00211 0.00158 1.10644 D30 -1.03655 0.00002 -0.00052 0.00232 0.00181 -1.03474 D31 2.90686 -0.00002 -0.00070 -0.00069 -0.00139 2.90547 D32 -0.86740 -0.00003 -0.00047 -0.00082 -0.00129 -0.86869 D33 -1.22838 0.00000 -0.00030 -0.00081 -0.00111 -1.22949 D34 1.28055 -0.00001 -0.00007 -0.00094 -0.00101 1.27954 D35 0.78423 0.00001 -0.00033 -0.00067 -0.00100 0.78323 D36 -2.99002 0.00000 -0.00010 -0.00080 -0.00090 -2.99092 D37 1.27209 0.00003 -0.00016 0.00073 0.00057 1.27267 D38 -0.82017 0.00003 -0.00011 0.00064 0.00053 -0.81965 D39 -2.92569 0.00002 -0.00021 0.00067 0.00046 -2.92523 D40 -1.26390 -0.00001 -0.00044 0.00079 0.00035 -1.26355 D41 2.92702 -0.00001 -0.00040 0.00070 0.00030 2.92732 D42 0.82150 -0.00002 -0.00050 0.00073 0.00024 0.82173 D43 0.64383 -0.00001 0.00082 -0.00177 -0.00094 0.64288 D44 -3.08788 -0.00003 0.00098 -0.00187 -0.00089 -3.08877 D45 -1.68639 0.00007 0.00217 0.00231 0.00448 -1.68191 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006364 0.001800 NO RMS Displacement 0.001485 0.001200 NO Predicted change in Energy=-7.355661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.151501 -1.096855 1.925364 2 6 0 -0.974405 -1.336187 1.253014 3 1 0 -0.866608 -2.375679 0.945605 4 1 0 -1.915781 -1.227525 1.789648 5 6 0 -0.962514 -0.444522 0.019655 6 6 0 0.374602 -0.525076 -0.731726 7 1 0 0.303708 0.122441 -1.620102 8 1 0 0.480833 -1.540936 -1.115468 9 6 0 1.597427 -0.184119 0.061757 10 6 0 2.941621 -0.516704 -0.471325 11 1 0 3.225634 0.146116 -1.301812 12 1 0 2.967244 -1.540065 -0.844480 13 1 0 3.699979 -0.408096 0.303902 14 6 0 -2.127207 -0.765244 -0.902775 15 1 0 -2.039902 -1.788836 -1.267371 16 1 0 -2.142205 -0.093135 -1.758117 17 1 0 -3.069720 -0.666709 -0.365436 18 8 0 -1.139321 0.877512 0.592734 19 8 0 -1.212457 1.858740 -0.434044 20 1 0 -0.304380 2.185000 -0.474476 21 8 0 1.582031 0.984704 0.780879 22 1 0 0.690746 1.107336 1.132524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089268 0.000000 3 H 1.762582 1.089342 0.000000 4 H 1.774310 1.089023 1.769584 0.000000 5 C 2.171406 1.521967 2.143816 2.157472 0.000000 6 C 2.768364 2.533163 2.789045 3.478018 1.535884 7 H 3.776801 3.466405 3.767373 4.286600 2.147922 8 H 3.137470 2.787355 2.600080 3.779111 2.138663 9 C 2.713829 3.059522 3.414029 4.051782 2.573495 10 C 3.955768 4.356623 4.468343 5.404777 3.935548 11 H 4.833703 5.134656 5.306297 6.154524 4.431220 12 H 4.194645 4.469636 4.312897 5.557000 4.170125 13 H 4.235260 4.859221 5.013670 5.866486 4.671291 14 C 3.465797 2.510449 2.756650 2.739990 1.519951 15 H 3.773387 2.773538 2.572598 3.110601 2.150438 16 H 4.305623 3.460614 3.761285 3.731588 2.162318 17 H 3.734808 2.730921 3.081089 2.508083 2.153598 18 O 2.578724 2.315951 3.283617 2.542966 1.451707 19 O 3.927846 3.620827 4.466917 3.868398 2.360790 20 H 4.068560 3.978934 4.809628 4.400932 2.755302 21 O 2.940726 3.484940 4.161146 4.259842 3.016099 22 H 2.489264 2.959400 3.819906 3.560529 2.525867 6 7 8 9 10 6 C 0.000000 7 H 1.101598 0.000000 8 H 1.091107 1.747241 0.000000 9 C 1.497053 2.143907 2.115088 0.000000 10 C 2.580207 2.947334 2.742162 1.483795 0.000000 11 H 2.983938 2.939306 3.227198 2.149287 1.099865 12 H 2.786523 3.234183 2.501135 2.129848 1.089573 13 H 3.484873 3.939278 3.696057 2.128267 1.089899 14 C 2.519123 2.685496 2.729250 3.891134 5.093225 15 H 2.777378 3.044652 2.537446 4.191880 5.202651 16 H 2.752157 2.459271 3.064222 4.159936 5.261229 17 H 3.466639 3.684694 3.732727 4.711439 6.014145 18 O 2.452225 2.747564 3.375166 2.983084 4.441863 19 O 2.879227 2.592340 3.858674 3.509208 4.785446 20 H 2.805657 2.436469 3.861351 3.084987 4.223238 21 O 2.454647 2.853474 3.344791 1.372414 2.381329 22 H 2.498028 2.949028 3.480068 1.906952 3.205663 11 12 13 14 15 11 H 0.000000 12 H 1.766104 0.000000 13 H 1.763653 1.771168 0.000000 14 C 5.444512 5.153365 5.961519 0.000000 15 H 5.609910 5.031126 6.109138 1.090089 0.000000 16 H 5.392509 5.388396 6.203405 1.087918 1.768248 17 H 6.416305 6.118593 6.807622 1.089392 1.770079 18 O 4.814258 4.977363 5.015479 2.431278 3.373492 19 O 4.835572 5.402799 5.460324 2.818114 3.831959 20 H 4.159632 4.971573 4.833726 3.494292 4.408185 21 O 2.782492 3.306821 2.579361 4.433446 5.000624 22 H 3.643568 4.012446 3.469672 3.948399 4.647982 16 17 18 19 20 16 H 0.000000 17 H 1.768851 0.000000 18 O 2.733941 2.651255 0.000000 19 O 2.535235 3.135606 1.422121 0.000000 20 H 3.196128 3.973820 1.882973 0.965756 0.000000 21 O 4.634455 5.067543 2.729953 3.170038 2.564210 22 H 4.221676 4.419528 1.921806 2.576999 2.175795 21 22 21 O 0.000000 22 H 0.965961 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.130000 -1.072570 1.936816 2 6 0 -0.953244 -1.328856 1.271165 3 1 0 -0.836293 -2.371142 0.976838 4 1 0 -1.893427 -1.222610 1.810367 5 6 0 -0.955427 -0.453281 0.026278 6 6 0 0.379298 -0.530273 -0.729712 7 1 0 0.298219 0.104861 -1.626120 8 1 0 0.494130 -1.549941 -1.100665 9 6 0 1.601923 -0.166801 0.054027 10 6 0 2.947163 -0.492872 -0.480437 11 1 0 3.221056 0.161862 -1.320680 12 1 0 2.981511 -1.520707 -0.840362 13 1 0 3.707604 -0.366594 0.290058 14 6 0 -2.120661 -0.797622 -0.886908 15 1 0 -2.024598 -1.824960 -1.238535 16 1 0 -2.145959 -0.136911 -1.750845 17 1 0 -3.061878 -0.701504 -0.346865 18 8 0 -1.143119 0.874284 0.582871 19 8 0 -1.230366 1.841256 -0.456255 20 1 0 -0.325787 2.176013 -0.504814 21 8 0 1.577777 1.011090 0.757951 22 1 0 0.686774 1.129392 1.111785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2963584 1.1725833 1.0151966 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.5973769121 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.5826967076 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 -0.000073 -0.000298 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037205490 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008059 0.000000209 -0.000000480 2 6 -0.000007117 -0.000000350 0.000004428 3 1 0.000010080 0.000014899 0.000003877 4 1 0.000012854 -0.000002062 -0.000004672 5 6 -0.000034590 -0.000013484 -0.000003789 6 6 0.000021302 0.000016579 0.000020032 7 1 0.000000882 0.000004399 0.000009472 8 1 -0.000002900 0.000012269 0.000002004 9 6 -0.000002264 0.000015811 -0.000032243 10 6 0.000005366 -0.000021681 -0.000008511 11 1 -0.000006023 -0.000001720 0.000017350 12 1 0.000005233 0.000012265 0.000003421 13 1 -0.000001264 -0.000005478 -0.000006153 14 6 -0.000014257 -0.000009469 -0.000028738 15 1 -0.000003728 0.000006926 0.000011725 16 1 -0.000008930 -0.000024979 0.000010955 17 1 0.000009047 0.000004230 -0.000010070 18 8 0.000043369 -0.000033964 0.000042312 19 8 0.000074892 0.000049060 -0.000034336 20 1 -0.000057796 -0.000010759 -0.000001560 21 8 -0.000046794 -0.000016612 0.000011827 22 1 0.000010700 0.000003911 -0.000006848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074892 RMS 0.000020791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058194 RMS 0.000016804 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -6.15D-07 DEPred=-7.36D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 7.47D-03 DXMaxT set to 9.30D-02 ITU= 0 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00266 0.00359 0.00555 0.00846 0.00941 Eigenvalues --- 0.01139 0.01430 0.01659 0.03837 0.04298 Eigenvalues --- 0.04805 0.05445 0.05514 0.05606 0.05704 Eigenvalues --- 0.05731 0.06611 0.07248 0.07311 0.07761 Eigenvalues --- 0.09816 0.13772 0.15541 0.15756 0.15987 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16046 0.16264 0.16576 0.17684 0.19041 Eigenvalues --- 0.21708 0.23125 0.26740 0.28338 0.29423 Eigenvalues --- 0.30285 0.31323 0.32646 0.32892 0.33485 Eigenvalues --- 0.33647 0.34021 0.34117 0.34154 0.34185 Eigenvalues --- 0.34217 0.34255 0.34312 0.34490 0.36155 Eigenvalues --- 0.38402 0.43020 0.48050 0.50459 0.52313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.19051093D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81189 0.13059 0.01591 0.02581 0.01580 Iteration 1 RMS(Cart)= 0.00106675 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 -0.00001 -0.00002 -0.00002 -0.00004 2.05838 R2 2.05856 -0.00001 -0.00002 -0.00004 -0.00006 2.05850 R3 2.05796 -0.00001 -0.00002 -0.00004 -0.00006 2.05789 R4 2.87610 0.00000 -0.00001 -0.00008 -0.00009 2.87601 R5 2.90240 -0.00002 -0.00007 -0.00002 -0.00009 2.90231 R6 2.87229 0.00003 -0.00001 -0.00003 -0.00004 2.87225 R7 2.74333 0.00000 0.00003 -0.00008 -0.00005 2.74328 R8 2.08172 0.00000 -0.00004 0.00000 -0.00005 2.08167 R9 2.06189 -0.00001 -0.00001 -0.00005 -0.00006 2.06183 R10 2.82902 -0.00004 -0.00003 -0.00011 -0.00014 2.82888 R11 2.80397 0.00000 -0.00001 -0.00005 -0.00006 2.80391 R12 2.59349 -0.00001 0.00001 -0.00002 -0.00001 2.59347 R13 2.07844 -0.00002 -0.00003 -0.00005 -0.00008 2.07837 R14 2.05900 -0.00001 -0.00003 -0.00002 -0.00004 2.05895 R15 2.05961 -0.00001 -0.00003 -0.00001 -0.00004 2.05957 R16 2.05997 -0.00001 -0.00002 -0.00005 -0.00006 2.05991 R17 2.05587 -0.00002 -0.00002 -0.00006 -0.00008 2.05578 R18 2.05865 -0.00001 -0.00003 -0.00002 -0.00005 2.05860 R19 2.68742 0.00005 -0.00004 0.00026 0.00022 2.68764 R20 1.82501 -0.00006 -0.00005 -0.00008 -0.00013 1.82488 R21 1.82540 -0.00001 -0.00005 0.00004 -0.00001 1.82539 A1 1.88503 0.00000 0.00002 -0.00007 -0.00005 1.88498 A2 1.90388 0.00000 0.00003 -0.00006 -0.00004 1.90384 A3 1.94505 0.00000 -0.00002 0.00001 -0.00001 1.94504 A4 1.89632 0.00000 -0.00002 0.00011 0.00009 1.89641 A5 1.90667 0.00000 0.00001 -0.00002 -0.00002 1.90665 A6 1.92583 0.00000 -0.00001 0.00004 0.00003 1.92585 A7 1.95252 0.00001 -0.00003 0.00005 0.00002 1.95254 A8 1.94141 -0.00002 0.00004 -0.00006 -0.00002 1.94139 A9 1.78511 0.00000 -0.00005 0.00005 -0.00001 1.78510 A10 1.93814 0.00001 0.00004 0.00004 0.00007 1.93821 A11 1.92508 -0.00004 -0.00001 -0.00030 -0.00031 1.92477 A12 1.91602 0.00003 0.00001 0.00023 0.00024 1.91626 A13 1.88354 0.00001 0.00006 -0.00014 -0.00008 1.88346 A14 1.88142 0.00002 0.00001 0.00003 0.00004 1.88146 A15 2.02625 -0.00005 0.00000 -0.00017 -0.00017 2.02608 A16 1.84409 0.00000 0.00004 0.00003 0.00007 1.84415 A17 1.92424 0.00002 -0.00005 0.00012 0.00006 1.92431 A18 1.89540 0.00001 -0.00004 0.00015 0.00011 1.89550 A19 2.09266 0.00002 0.00000 0.00010 0.00010 2.09276 A20 2.05164 -0.00004 -0.00002 -0.00002 -0.00005 2.05160 A21 1.97068 0.00003 0.00001 0.00012 0.00013 1.97081 A22 1.94995 -0.00001 -0.00003 -0.00006 -0.00009 1.94986 A23 1.93357 0.00001 0.00000 0.00009 0.00008 1.93366 A24 1.93100 0.00001 -0.00001 0.00002 0.00001 1.93101 A25 1.87690 0.00000 0.00000 0.00004 0.00004 1.87694 A26 1.87271 0.00000 0.00003 -0.00005 -0.00003 1.87269 A27 1.89740 -0.00001 0.00001 -0.00003 -0.00002 1.89738 A28 1.91744 -0.00001 0.00004 -0.00017 -0.00014 1.91731 A29 1.93622 0.00002 -0.00003 0.00018 0.00015 1.93637 A30 1.92253 0.00000 0.00001 -0.00004 -0.00003 1.92250 A31 1.89468 -0.00001 -0.00002 0.00005 0.00003 1.89471 A32 1.89568 0.00000 -0.00001 0.00001 0.00000 1.89568 A33 1.89652 -0.00001 0.00001 -0.00002 -0.00001 1.89651 A34 1.92793 0.00000 0.00000 -0.00003 -0.00003 1.92790 A35 1.78745 0.00002 -0.00003 0.00011 0.00008 1.78753 A36 1.88517 0.00001 -0.00001 0.00002 0.00000 1.88517 D1 0.98106 -0.00002 -0.00045 0.00152 0.00107 0.98213 D2 -3.12341 0.00000 -0.00040 0.00156 0.00116 -3.12224 D3 -1.07897 0.00003 -0.00040 0.00183 0.00143 -1.07754 D4 -1.10050 -0.00001 -0.00046 0.00161 0.00115 -1.09935 D5 1.07822 0.00000 -0.00041 0.00165 0.00124 1.07946 D6 3.12266 0.00003 -0.00041 0.00192 0.00150 3.12416 D7 3.09900 -0.00002 -0.00043 0.00147 0.00104 3.10004 D8 -1.00547 -0.00001 -0.00038 0.00151 0.00113 -1.00434 D9 1.03897 0.00003 -0.00038 0.00178 0.00139 1.04037 D10 3.11850 0.00001 0.00001 0.00110 0.00111 3.11961 D11 1.13431 0.00001 -0.00006 0.00112 0.00106 1.13537 D12 -0.99533 0.00001 -0.00001 0.00102 0.00100 -0.99433 D13 0.93797 0.00002 -0.00004 0.00111 0.00107 0.93904 D14 -1.04622 0.00001 -0.00012 0.00113 0.00102 -1.04520 D15 3.10732 0.00001 -0.00007 0.00103 0.00096 3.10828 D16 -1.19019 0.00000 -0.00007 0.00101 0.00093 -1.18925 D17 3.10881 -0.00001 -0.00015 0.00102 0.00088 3.10969 D18 0.97916 -0.00001 -0.00010 0.00092 0.00082 0.97999 D19 -1.09505 0.00001 -0.00040 0.00186 0.00147 -1.09358 D20 3.09315 0.00000 -0.00038 0.00180 0.00142 3.09457 D21 0.99253 0.00000 -0.00038 0.00174 0.00136 0.99389 D22 1.09172 0.00002 -0.00038 0.00191 0.00153 1.09325 D23 -1.00326 0.00001 -0.00037 0.00185 0.00148 -1.00178 D24 -3.10388 0.00001 -0.00037 0.00179 0.00142 -3.10246 D25 -3.05804 0.00000 -0.00036 0.00171 0.00135 -3.05669 D26 1.13016 -0.00001 -0.00034 0.00165 0.00130 1.13147 D27 -0.97045 -0.00001 -0.00034 0.00159 0.00124 -0.96921 D28 -3.09730 -0.00001 -0.00047 -0.00055 -0.00102 -3.09832 D29 1.10644 -0.00001 -0.00040 -0.00050 -0.00090 1.10554 D30 -1.03474 -0.00002 -0.00045 -0.00050 -0.00095 -1.03568 D31 2.90547 0.00000 0.00014 -0.00006 0.00008 2.90555 D32 -0.86869 0.00002 0.00013 0.00031 0.00044 -0.86825 D33 -1.22949 -0.00001 0.00017 -0.00028 -0.00011 -1.22960 D34 1.27954 0.00001 0.00016 0.00009 0.00025 1.27979 D35 0.78323 0.00000 0.00017 -0.00010 0.00007 0.78330 D36 -2.99092 0.00002 0.00015 0.00027 0.00042 -2.99050 D37 1.27267 0.00000 -0.00017 0.00088 0.00071 1.27338 D38 -0.81965 0.00000 -0.00015 0.00081 0.00066 -0.81898 D39 -2.92523 0.00000 -0.00016 0.00079 0.00063 -2.92460 D40 -1.26355 0.00001 -0.00014 0.00057 0.00043 -1.26313 D41 2.92732 0.00001 -0.00013 0.00051 0.00038 2.92770 D42 0.82173 0.00000 -0.00014 0.00048 0.00034 0.82208 D43 0.64288 -0.00001 0.00040 -0.00140 -0.00100 0.64188 D44 -3.08877 0.00000 0.00038 -0.00106 -0.00067 -3.08945 D45 -1.68191 -0.00001 -0.00055 0.00013 -0.00042 -1.68233 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003402 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-1.802678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.151791 -1.095300 1.925706 2 6 0 -0.974060 -1.335773 1.253024 3 1 0 -0.864808 -2.375174 0.945930 4 1 0 -1.915783 -1.228080 1.789177 5 6 0 -0.962599 -0.444437 0.019481 6 6 0 0.374395 -0.524739 -0.732044 7 1 0 0.303488 0.123450 -1.619899 8 1 0 0.480429 -1.540318 -1.116493 9 6 0 1.597140 -0.184466 0.061714 10 6 0 2.941373 -0.516711 -0.471397 11 1 0 3.225736 0.147175 -1.300859 12 1 0 2.966914 -1.539556 -0.845904 13 1 0 3.699532 -0.409299 0.304163 14 6 0 -2.127375 -0.765679 -0.902624 15 1 0 -2.040566 -1.789817 -1.265705 16 1 0 -2.142003 -0.094816 -1.758893 17 1 0 -3.069841 -0.665894 -0.365485 18 8 0 -1.139240 0.877704 0.592292 19 8 0 -1.211393 1.858895 -0.434755 20 1 0 -0.303342 2.185107 -0.474474 21 8 0 1.581575 0.983635 0.781992 22 1 0 0.690043 1.106256 1.133002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089245 0.000000 3 H 1.762507 1.089311 0.000000 4 H 1.774243 1.088990 1.769587 0.000000 5 C 2.171342 1.521920 2.143739 2.157424 0.000000 6 C 2.768763 2.533101 2.788428 3.477953 1.535835 7 H 3.776764 3.466287 3.767164 4.286443 2.147798 8 H 3.138904 2.787828 2.600046 3.779185 2.138626 9 C 2.713457 3.058725 3.412072 4.051406 2.573253 10 C 3.955823 4.356043 4.466511 5.404462 3.935376 11 H 4.833442 5.134173 5.304984 6.154255 4.431190 12 H 4.195892 4.469710 4.311731 5.557103 4.170042 13 H 4.234701 4.858102 5.010961 5.865785 4.670947 14 C 3.465694 2.510370 2.757119 2.739412 1.519927 15 H 3.772921 2.772650 2.572233 3.108605 2.150294 16 H 4.305599 3.460593 3.761294 3.731523 2.162370 17 H 3.734831 2.731411 3.082794 2.508081 2.153535 18 O 2.577944 2.315887 3.283533 2.543595 1.451679 19 O 3.927060 3.620887 4.466963 3.869296 2.360840 20 H 4.067543 3.978782 4.809258 4.401582 2.755560 21 O 2.938471 3.483216 4.158517 4.258828 3.015565 22 H 2.486748 2.957558 3.817449 3.559497 2.525035 6 7 8 9 10 6 C 0.000000 7 H 1.101573 0.000000 8 H 1.091075 1.747241 0.000000 9 C 1.496978 2.143869 2.115077 0.000000 10 C 2.580190 2.947423 2.742292 1.483764 0.000000 11 H 2.984152 2.939708 3.227744 2.149166 1.099824 12 H 2.786391 3.233961 2.501165 2.129864 1.089550 13 H 3.484765 3.939411 3.695956 2.128235 1.089879 14 C 2.519127 2.685913 2.728818 3.890986 5.093148 15 H 2.777995 3.046413 2.537702 4.191909 5.203022 16 H 2.751638 2.459142 3.062565 4.159788 5.260832 17 H 3.466562 3.684558 3.732700 4.711156 6.013998 18 O 2.451898 2.746662 3.374923 2.982867 4.441535 19 O 2.878335 2.590598 3.857678 3.508513 4.784383 20 H 2.805162 2.435296 3.860735 3.084511 4.222322 21 O 2.454543 2.853508 3.344713 1.372408 2.381402 22 H 2.497633 2.948524 3.479729 1.906946 3.205714 11 12 13 14 15 11 H 0.000000 12 H 1.766079 0.000000 13 H 1.763588 1.771119 0.000000 14 C 5.444969 5.153047 5.961224 0.000000 15 H 5.611337 5.031275 6.108932 1.090056 0.000000 16 H 5.392677 5.387194 6.203115 1.087873 1.768206 17 H 6.416408 6.118538 6.807252 1.089365 1.770030 18 O 4.813597 4.977154 5.015288 2.431439 3.373457 19 O 4.834070 5.401552 5.459660 2.818921 3.832898 20 H 4.158181 4.970478 4.833241 3.495361 4.409537 21 O 2.782302 3.306918 2.579599 4.433322 5.000500 22 H 3.643247 4.012546 3.470000 3.947880 4.647285 16 17 18 19 20 16 H 0.000000 17 H 1.768785 0.000000 18 O 2.734849 2.650896 0.000000 19 O 2.536999 3.135791 1.422240 0.000000 20 H 3.198195 3.974117 1.883088 0.965686 0.000000 21 O 4.635103 5.066884 2.729477 3.169735 2.564206 22 H 4.222098 4.418451 1.921167 2.576778 2.175939 21 22 21 O 0.000000 22 H 0.965956 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.130068 -1.071178 1.937063 2 6 0 -0.952754 -1.328526 1.271170 3 1 0 -0.834383 -2.370667 0.977012 4 1 0 -1.893205 -1.223324 1.810042 5 6 0 -0.955531 -0.453138 0.026209 6 6 0 0.378969 -0.529788 -0.730112 7 1 0 0.297752 0.106130 -1.625922 8 1 0 0.493552 -1.549142 -1.101912 9 6 0 1.601625 -0.167088 0.053792 10 6 0 2.946831 -0.492752 -0.480923 11 1 0 3.220954 0.163164 -1.320115 12 1 0 2.981040 -1.520046 -0.842332 13 1 0 3.707188 -0.367757 0.289836 14 6 0 -2.120962 -0.797891 -0.886531 15 1 0 -2.025427 -1.825718 -1.236769 16 1 0 -2.145996 -0.138331 -1.751299 17 1 0 -3.062073 -0.700590 -0.346568 18 8 0 -1.142989 0.874466 0.582716 19 8 0 -1.229394 1.841530 -0.456557 20 1 0 -0.324843 2.176255 -0.504483 21 8 0 1.577413 1.010012 0.759025 22 1 0 0.686206 1.128248 1.112357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2963525 1.1727655 1.0154697 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6235279950 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6088467764 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000025 0.000043 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037205631 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000745 -0.000003347 0.000007839 2 6 -0.000006839 -0.000000209 0.000013465 3 1 0.000003486 -0.000004816 0.000001123 4 1 -0.000006943 -0.000003786 0.000007930 5 6 0.000005385 0.000009435 -0.000018658 6 6 0.000009080 -0.000005653 0.000010680 7 1 0.000000169 -0.000001694 -0.000005993 8 1 0.000007222 -0.000005971 -0.000006995 9 6 0.000003369 0.000002795 -0.000005823 10 6 0.000004498 -0.000005178 0.000004681 11 1 0.000007363 0.000008811 -0.000005818 12 1 -0.000001698 0.000000267 0.000000030 13 1 0.000010932 -0.000002635 0.000004787 14 6 -0.000009112 0.000003850 -0.000004697 15 1 -0.000006308 -0.000010177 -0.000004576 16 1 -0.000004805 0.000001810 -0.000012533 17 1 -0.000005762 0.000002297 -0.000000703 18 8 0.000010229 0.000037680 -0.000001319 19 8 -0.000032041 -0.000018917 0.000006593 20 1 0.000010209 -0.000002392 0.000014287 21 8 -0.000004834 -0.000015598 -0.000001849 22 1 0.000005655 0.000013429 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037680 RMS 0.000009564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042003 RMS 0.000010804 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.41D-07 DEPred=-1.80D-07 R= 7.85D-01 Trust test= 7.85D-01 RLast= 6.89D-03 DXMaxT set to 9.30D-02 ITU= 0 0 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00180 0.00353 0.00545 0.00824 0.01053 Eigenvalues --- 0.01239 0.01464 0.01677 0.03864 0.04295 Eigenvalues --- 0.04869 0.05441 0.05514 0.05610 0.05695 Eigenvalues --- 0.05730 0.06597 0.07251 0.07315 0.08173 Eigenvalues --- 0.09872 0.13767 0.15585 0.15803 0.15986 Eigenvalues --- 0.15998 0.16000 0.16000 0.16012 0.16025 Eigenvalues --- 0.16218 0.16515 0.16625 0.17794 0.18999 Eigenvalues --- 0.21759 0.23015 0.26878 0.29323 0.29486 Eigenvalues --- 0.30809 0.31327 0.32653 0.32941 0.33455 Eigenvalues --- 0.34010 0.34099 0.34118 0.34182 0.34207 Eigenvalues --- 0.34251 0.34305 0.34474 0.35389 0.36966 Eigenvalues --- 0.38333 0.45694 0.48075 0.51280 0.52218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.40463179D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91761 0.13765 -0.02673 -0.01066 -0.01787 Iteration 1 RMS(Cart)= 0.00079856 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 0.00000 0.00001 -0.00001 0.00000 2.05837 R2 2.05850 0.00000 0.00001 -0.00002 -0.00001 2.05849 R3 2.05789 0.00001 0.00001 0.00000 0.00000 2.05790 R4 2.87601 0.00003 -0.00002 0.00007 0.00005 2.87606 R5 2.90231 0.00004 0.00000 0.00010 0.00010 2.90241 R6 2.87225 0.00003 -0.00003 0.00011 0.00008 2.87232 R7 2.74328 0.00002 -0.00001 -0.00001 -0.00001 2.74326 R8 2.08167 0.00000 0.00001 0.00000 0.00001 2.08168 R9 2.06183 0.00001 0.00001 -0.00001 0.00000 2.06183 R10 2.82888 0.00002 0.00000 -0.00002 -0.00002 2.82886 R11 2.80391 0.00002 -0.00001 0.00003 0.00001 2.80392 R12 2.59347 0.00000 -0.00001 -0.00004 -0.00005 2.59343 R13 2.07837 0.00001 0.00001 0.00000 0.00001 2.07838 R14 2.05895 0.00000 0.00001 -0.00002 -0.00001 2.05894 R15 2.05957 0.00001 0.00001 0.00001 0.00002 2.05959 R16 2.05991 0.00001 0.00001 0.00000 0.00000 2.05991 R17 2.05578 0.00001 0.00001 -0.00001 0.00000 2.05578 R18 2.05860 0.00001 0.00001 -0.00001 0.00000 2.05860 R19 2.68764 -0.00003 0.00000 -0.00003 -0.00003 2.68761 R20 1.82488 0.00001 0.00003 -0.00006 -0.00003 1.82485 R21 1.82539 0.00000 0.00001 -0.00002 -0.00001 1.82538 A1 1.88498 -0.00001 0.00001 -0.00007 -0.00006 1.88492 A2 1.90384 -0.00001 0.00000 -0.00006 -0.00005 1.90379 A3 1.94504 0.00001 -0.00001 0.00005 0.00005 1.94508 A4 1.89641 0.00000 0.00001 0.00002 0.00003 1.89644 A5 1.90665 0.00000 -0.00001 -0.00001 -0.00002 1.90663 A6 1.92585 0.00001 0.00000 0.00007 0.00006 1.92592 A7 1.95254 0.00000 0.00000 0.00002 0.00002 1.95257 A8 1.94139 0.00000 -0.00001 -0.00005 -0.00005 1.94134 A9 1.78510 -0.00001 0.00000 -0.00007 -0.00007 1.78504 A10 1.93821 0.00000 -0.00002 0.00004 0.00002 1.93824 A11 1.92477 0.00001 0.00005 -0.00004 0.00001 1.92478 A12 1.91626 -0.00001 -0.00002 0.00008 0.00006 1.91631 A13 1.88346 -0.00001 -0.00001 -0.00005 -0.00006 1.88339 A14 1.88146 0.00000 -0.00001 0.00003 0.00003 1.88148 A15 2.02608 0.00003 0.00000 0.00003 0.00002 2.02610 A16 1.84415 0.00000 -0.00001 -0.00003 -0.00004 1.84411 A17 1.92431 -0.00001 0.00003 0.00002 0.00005 1.92435 A18 1.89550 -0.00001 0.00000 0.00000 0.00000 1.89551 A19 2.09276 0.00001 -0.00001 0.00011 0.00009 2.09286 A20 2.05160 0.00000 0.00000 0.00001 0.00001 2.05160 A21 1.97081 -0.00002 -0.00003 0.00003 0.00000 1.97081 A22 1.94986 0.00000 0.00002 -0.00002 0.00000 1.94985 A23 1.93366 0.00000 -0.00001 0.00001 0.00000 1.93366 A24 1.93101 0.00001 -0.00001 0.00006 0.00005 1.93106 A25 1.87694 0.00000 0.00000 0.00002 0.00002 1.87696 A26 1.87269 -0.00001 0.00000 -0.00004 -0.00005 1.87264 A27 1.89738 0.00000 0.00000 -0.00003 -0.00003 1.89735 A28 1.91731 0.00001 -0.00001 -0.00002 -0.00003 1.91728 A29 1.93637 0.00001 -0.00001 0.00014 0.00013 1.93650 A30 1.92250 0.00000 -0.00001 -0.00002 -0.00003 1.92247 A31 1.89471 -0.00001 0.00001 -0.00002 0.00000 1.89471 A32 1.89568 0.00000 0.00001 -0.00004 -0.00003 1.89565 A33 1.89651 -0.00001 0.00001 -0.00005 -0.00004 1.89647 A34 1.92790 0.00001 -0.00004 0.00001 -0.00003 1.92787 A35 1.78753 -0.00003 -0.00007 -0.00006 -0.00014 1.78740 A36 1.88517 0.00002 -0.00007 0.00017 0.00010 1.88527 D1 0.98213 0.00000 0.00005 0.00094 0.00099 0.98312 D2 -3.12224 0.00000 0.00002 0.00098 0.00100 -3.12125 D3 -1.07754 -0.00001 -0.00001 0.00101 0.00100 -1.07654 D4 -1.09935 0.00001 0.00005 0.00101 0.00105 -1.09830 D5 1.07946 0.00000 0.00002 0.00105 0.00106 1.08052 D6 3.12416 -0.00001 -0.00001 0.00108 0.00107 3.12523 D7 3.10004 0.00001 0.00004 0.00095 0.00099 3.10103 D8 -1.00434 0.00000 0.00001 0.00099 0.00100 -1.00334 D9 1.04037 -0.00001 -0.00001 0.00102 0.00101 1.04137 D10 3.11961 0.00000 -0.00005 0.00037 0.00032 3.11993 D11 1.13537 0.00000 -0.00003 0.00042 0.00039 1.13576 D12 -0.99433 0.00000 -0.00002 0.00037 0.00035 -0.99398 D13 0.93904 0.00000 -0.00003 0.00038 0.00035 0.93939 D14 -1.04520 0.00000 -0.00001 0.00043 0.00042 -1.04478 D15 3.10828 0.00000 0.00000 0.00038 0.00038 3.10867 D16 -1.18925 -0.00001 -0.00002 0.00028 0.00026 -1.18899 D17 3.10969 0.00000 0.00000 0.00033 0.00033 3.11002 D18 0.97999 0.00000 0.00001 0.00028 0.00029 0.98028 D19 -1.09358 0.00000 -0.00001 0.00115 0.00114 -1.09244 D20 3.09457 0.00000 -0.00001 0.00110 0.00109 3.09566 D21 0.99389 0.00000 0.00000 0.00108 0.00108 0.99497 D22 1.09325 0.00000 -0.00002 0.00118 0.00116 1.09441 D23 -1.00178 0.00000 -0.00003 0.00113 0.00110 -1.00068 D24 -3.10246 0.00000 -0.00002 0.00111 0.00109 -3.10137 D25 -3.05669 0.00001 0.00001 0.00121 0.00122 -3.05547 D26 1.13147 0.00001 0.00000 0.00116 0.00117 1.13263 D27 -0.96921 0.00001 0.00001 0.00114 0.00115 -0.96806 D28 -3.09832 0.00001 0.00017 0.00092 0.00109 -3.09724 D29 1.10554 0.00001 0.00015 0.00094 0.00109 1.10663 D30 -1.03568 0.00001 0.00016 0.00086 0.00102 -1.03467 D31 2.90555 0.00000 -0.00004 -0.00030 -0.00033 2.90522 D32 -0.86825 -0.00001 -0.00013 -0.00004 -0.00017 -0.86841 D33 -1.22960 0.00000 -0.00003 -0.00033 -0.00036 -1.22996 D34 1.27979 0.00000 -0.00012 -0.00007 -0.00019 1.27960 D35 0.78330 -0.00001 -0.00002 -0.00036 -0.00039 0.78291 D36 -2.99050 -0.00001 -0.00012 -0.00010 -0.00022 -2.99071 D37 1.27338 0.00000 -0.00004 0.00068 0.00064 1.27402 D38 -0.81898 0.00000 -0.00004 0.00066 0.00062 -0.81837 D39 -2.92460 0.00000 -0.00003 0.00065 0.00062 -2.92399 D40 -1.26313 0.00000 0.00004 0.00044 0.00048 -1.26265 D41 2.92770 0.00000 0.00004 0.00042 0.00046 2.92815 D42 0.82208 0.00000 0.00005 0.00041 0.00045 0.82253 D43 0.64188 -0.00001 -0.00002 -0.00092 -0.00094 0.64094 D44 -3.08945 0.00000 -0.00010 -0.00065 -0.00075 -3.09020 D45 -1.68233 -0.00001 -0.00008 -0.00079 -0.00087 -1.68320 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003393 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-5.823944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.152183 -1.094582 1.926182 2 6 0 -0.973861 -1.335702 1.253011 3 1 0 -0.863486 -2.374985 0.945933 4 1 0 -1.915952 -1.228873 1.788693 5 6 0 -0.962480 -0.444312 0.019476 6 6 0 0.374531 -0.524499 -0.732142 7 1 0 0.303593 0.124000 -1.619775 8 1 0 0.480453 -1.539938 -1.116991 9 6 0 1.597345 -0.184638 0.061663 10 6 0 2.941561 -0.517183 -0.471326 11 1 0 3.226451 0.147108 -1.300289 12 1 0 2.966718 -1.539798 -0.846464 13 1 0 3.699625 -0.410626 0.304460 14 6 0 -2.127330 -0.765642 -0.902575 15 1 0 -2.041072 -1.790156 -1.264730 16 1 0 -2.141533 -0.095545 -1.759453 17 1 0 -3.069806 -0.664857 -0.365643 18 8 0 -1.139155 0.877759 0.592421 19 8 0 -1.212831 1.858840 -0.434602 20 1 0 -0.305137 2.185959 -0.474624 21 8 0 1.582032 0.983292 0.782175 22 1 0 0.690343 1.106540 1.132552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089245 0.000000 3 H 1.762462 1.089306 0.000000 4 H 1.774210 1.088992 1.769605 0.000000 5 C 2.171397 1.521944 2.143740 2.157493 0.000000 6 C 2.769316 2.533188 2.787996 3.478084 1.535890 7 H 3.777101 3.466340 3.766943 4.286525 2.147804 8 H 3.139980 2.788126 2.599833 3.779222 2.138693 9 C 2.713905 3.058653 3.411047 4.051705 2.573309 10 C 3.956348 4.355897 4.465248 5.404593 3.935446 11 H 4.833950 5.134266 5.304154 6.154628 4.431557 12 H 4.196823 4.469632 4.310532 5.557085 4.169957 13 H 4.234880 4.857673 5.009210 5.865764 4.670929 14 C 3.465729 2.510381 2.757584 2.739012 1.519969 15 H 3.772751 2.772091 2.572113 3.107103 2.150312 16 H 4.305752 3.460691 3.761431 3.731576 2.162496 17 H 3.734924 2.731860 3.084253 2.508118 2.153550 18 O 2.577434 2.315840 3.283490 2.544087 1.451672 19 O 3.926955 3.620807 4.466899 3.869288 2.360798 20 H 4.068073 3.979198 4.809568 4.402091 2.755823 21 O 2.938336 3.483103 4.157572 4.259418 3.015677 22 H 2.486893 2.957808 3.817096 3.560540 2.525055 6 7 8 9 10 6 C 0.000000 7 H 1.101578 0.000000 8 H 1.091075 1.747215 0.000000 9 C 1.496966 2.143895 2.115067 0.000000 10 C 2.580257 2.947699 2.742255 1.483772 0.000000 11 H 2.984509 2.940358 3.228038 2.149175 1.099829 12 H 2.786276 3.233956 2.500939 2.129867 1.089543 13 H 3.484791 3.939739 3.695800 2.128286 1.089890 14 C 2.519227 2.686116 2.728743 3.891082 5.093266 15 H 2.778610 3.047540 2.538212 4.192265 5.203516 16 H 2.751353 2.458933 3.061673 4.159761 5.260693 17 H 3.466624 3.684422 3.732912 4.711210 6.014110 18 O 2.451946 2.746541 3.374978 2.983090 4.441809 19 O 2.878984 2.591109 3.858051 3.509867 4.786001 20 H 2.806216 2.435898 3.861619 3.086548 4.224694 21 O 2.454516 2.853446 3.344697 1.372382 2.381388 22 H 2.497420 2.947925 3.479704 1.906986 3.205758 11 12 13 14 15 11 H 0.000000 12 H 1.766090 0.000000 13 H 1.763571 1.771104 0.000000 14 C 5.445572 5.152842 5.961239 0.000000 15 H 5.612580 5.031459 6.109097 1.090058 0.000000 16 H 5.393047 5.386431 6.203075 1.087874 1.768205 17 H 6.416830 6.118524 6.807267 1.089365 1.770015 18 O 4.814012 4.977265 5.015641 2.431516 3.373461 19 O 4.835975 5.402684 5.461585 2.818370 3.832789 20 H 4.160619 4.972381 4.836047 3.495064 4.409902 21 O 2.782081 3.306933 2.579810 4.433567 5.000872 22 H 3.642947 4.012666 3.470347 3.947921 4.647412 16 17 18 19 20 16 H 0.000000 17 H 1.768760 0.000000 18 O 2.735579 2.650465 0.000000 19 O 2.537191 3.134033 1.422224 0.000000 20 H 3.198187 3.972710 1.882965 0.965669 0.000000 21 O 4.635590 5.066900 2.729835 3.171495 2.566585 22 H 4.222348 4.418275 1.921235 2.577595 2.176957 21 22 21 O 0.000000 22 H 0.965952 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.129915 -1.070288 1.937594 2 6 0 -0.951953 -1.328651 1.271294 3 1 0 -0.832092 -2.370643 0.977231 4 1 0 -1.892771 -1.224625 1.809760 5 6 0 -0.955219 -0.453322 0.026262 6 6 0 0.379277 -0.529428 -0.730234 7 1 0 0.297730 0.106692 -1.625877 8 1 0 0.494100 -1.548639 -1.102350 9 6 0 1.601921 -0.166612 0.053611 10 6 0 2.947200 -0.492120 -0.481035 11 1 0 3.221549 0.164241 -1.319813 12 1 0 2.981380 -1.519217 -0.842987 13 1 0 3.707476 -0.367626 0.289900 14 6 0 -2.120652 -0.798678 -0.886316 15 1 0 -2.025299 -1.826872 -1.235535 16 1 0 -2.145559 -0.139975 -1.751741 17 1 0 -3.061786 -0.700684 -0.346520 18 8 0 -1.143168 0.874193 0.582797 19 8 0 -1.231522 1.841006 -0.456524 20 1 0 -0.327469 2.176965 -0.504851 21 8 0 1.577570 1.010377 0.758975 22 1 0 0.686176 1.128928 1.111715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2964591 1.1724931 1.0152953 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6029809828 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.5882997012 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000048 -0.000195 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037205689 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004018 0.000001545 0.000001978 2 6 -0.000000988 -0.000004353 0.000007940 3 1 0.000000307 -0.000009004 0.000000646 4 1 -0.000006248 -0.000000552 0.000002233 5 6 0.000007146 -0.000004445 -0.000010523 6 6 -0.000010171 0.000000424 0.000010929 7 1 0.000000625 0.000004521 -0.000005615 8 1 0.000003553 -0.000007107 -0.000004876 9 6 -0.000003111 -0.000001247 0.000001848 10 6 0.000004550 -0.000000494 0.000004007 11 1 0.000004775 0.000006175 -0.000004920 12 1 -0.000002025 -0.000002928 -0.000000734 13 1 0.000004726 -0.000000969 0.000004808 14 6 0.000002452 0.000003219 0.000003140 15 1 -0.000001925 -0.000007885 -0.000004137 16 1 -0.000000652 0.000002895 -0.000008210 17 1 -0.000004480 0.000000611 0.000002591 18 8 -0.000006892 0.000020037 0.000000404 19 8 -0.000003476 -0.000007279 0.000007172 20 1 0.000007503 0.000008289 -0.000003459 21 8 -0.000004711 -0.000002091 -0.000003958 22 1 0.000005022 0.000000637 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020037 RMS 0.000005444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021406 RMS 0.000004696 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -5.75D-08 DEPred=-5.82D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 5.48D-03 DXMaxT set to 9.30D-02 ITU= 0 0 0 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00158 0.00351 0.00540 0.00802 0.01063 Eigenvalues --- 0.01229 0.01545 0.01677 0.03870 0.04305 Eigenvalues --- 0.04925 0.05462 0.05514 0.05610 0.05692 Eigenvalues --- 0.05731 0.06604 0.07250 0.07318 0.08168 Eigenvalues --- 0.09882 0.13760 0.15746 0.15818 0.15989 Eigenvalues --- 0.16000 0.16000 0.16006 0.16022 0.16082 Eigenvalues --- 0.16175 0.16529 0.16781 0.17908 0.19289 Eigenvalues --- 0.21794 0.22934 0.26876 0.29315 0.29673 Eigenvalues --- 0.30891 0.31371 0.32902 0.32962 0.33776 Eigenvalues --- 0.34015 0.34117 0.34135 0.34196 0.34224 Eigenvalues --- 0.34258 0.34305 0.34485 0.35159 0.37803 Eigenvalues --- 0.38958 0.44824 0.48024 0.51839 0.52656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.05902867D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16727 -0.15003 -0.04883 0.02754 0.00405 Iteration 1 RMS(Cart)= 0.00021215 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 0.00000 0.00000 0.00001 0.00001 2.05839 R2 2.05849 0.00001 0.00000 0.00002 0.00002 2.05851 R3 2.05790 0.00001 0.00001 0.00001 0.00002 2.05791 R4 2.87606 0.00002 0.00002 0.00004 0.00006 2.87612 R5 2.90241 0.00000 0.00003 -0.00002 0.00001 2.90242 R6 2.87232 0.00001 0.00003 -0.00001 0.00002 2.87234 R7 2.74326 0.00002 0.00000 0.00005 0.00005 2.74331 R8 2.08168 0.00001 0.00001 0.00001 0.00002 2.08170 R9 2.06183 0.00001 0.00000 0.00002 0.00002 2.06186 R10 2.82886 0.00001 0.00000 0.00001 0.00001 2.82886 R11 2.80392 0.00001 0.00001 0.00001 0.00002 2.80395 R12 2.59343 0.00000 -0.00001 -0.00001 -0.00002 2.59341 R13 2.07838 0.00001 0.00001 0.00002 0.00003 2.07840 R14 2.05894 0.00000 0.00000 0.00001 0.00001 2.05894 R15 2.05959 0.00001 0.00001 0.00001 0.00002 2.05961 R16 2.05991 0.00001 0.00001 0.00002 0.00002 2.05994 R17 2.05578 0.00001 0.00000 0.00002 0.00002 2.05581 R18 2.05860 0.00001 0.00000 0.00001 0.00002 2.05862 R19 2.68761 0.00000 -0.00002 0.00002 0.00000 2.68761 R20 1.82485 0.00001 0.00000 0.00001 0.00001 1.82486 R21 1.82538 -0.00001 0.00000 -0.00001 -0.00001 1.82537 A1 1.88492 0.00000 -0.00001 -0.00001 -0.00002 1.88490 A2 1.90379 0.00000 -0.00001 0.00001 0.00000 1.90379 A3 1.94508 0.00000 0.00001 -0.00002 -0.00001 1.94507 A4 1.89644 0.00000 0.00000 -0.00001 0.00000 1.89644 A5 1.90663 0.00000 0.00000 0.00003 0.00003 1.90666 A6 1.92592 0.00000 0.00001 -0.00001 0.00001 1.92592 A7 1.95257 0.00000 0.00000 0.00002 0.00002 1.95259 A8 1.94134 0.00000 -0.00001 -0.00001 -0.00001 1.94132 A9 1.78504 0.00000 -0.00002 0.00003 0.00001 1.78505 A10 1.93824 0.00000 0.00001 -0.00001 -0.00001 1.93823 A11 1.92478 0.00000 -0.00001 0.00000 -0.00001 1.92477 A12 1.91631 0.00000 0.00002 -0.00003 0.00000 1.91631 A13 1.88339 0.00000 -0.00001 -0.00002 -0.00003 1.88337 A14 1.88148 0.00000 0.00001 0.00003 0.00004 1.88152 A15 2.02610 0.00000 0.00000 -0.00001 -0.00001 2.02609 A16 1.84411 0.00000 -0.00001 0.00000 -0.00001 1.84410 A17 1.92435 0.00000 0.00000 -0.00001 -0.00001 1.92435 A18 1.89551 0.00000 0.00000 0.00001 0.00001 1.89551 A19 2.09286 0.00001 0.00002 0.00004 0.00006 2.09292 A20 2.05160 0.00000 0.00000 -0.00002 -0.00002 2.05158 A21 1.97081 -0.00001 0.00000 -0.00004 -0.00003 1.97078 A22 1.94985 0.00000 0.00000 0.00001 0.00002 1.94987 A23 1.93366 0.00000 0.00000 -0.00002 -0.00002 1.93364 A24 1.93106 0.00000 0.00001 0.00000 0.00001 1.93107 A25 1.87696 0.00000 0.00000 0.00001 0.00001 1.87697 A26 1.87264 0.00000 -0.00001 0.00000 -0.00001 1.87263 A27 1.89735 0.00000 -0.00001 0.00000 0.00000 1.89735 A28 1.91728 0.00000 0.00000 0.00001 0.00001 1.91729 A29 1.93650 0.00000 0.00002 0.00001 0.00004 1.93653 A30 1.92247 0.00000 0.00000 -0.00002 -0.00002 1.92245 A31 1.89471 0.00000 -0.00001 -0.00001 -0.00001 1.89470 A32 1.89565 0.00000 -0.00001 0.00000 -0.00001 1.89564 A33 1.89647 0.00000 -0.00001 0.00001 0.00000 1.89646 A34 1.92787 0.00001 0.00000 0.00000 0.00000 1.92787 A35 1.78740 0.00001 -0.00002 0.00007 0.00005 1.78745 A36 1.88527 0.00000 0.00002 -0.00002 0.00001 1.88528 D1 0.98312 0.00000 0.00016 0.00009 0.00025 0.98337 D2 -3.12125 0.00000 0.00016 0.00008 0.00024 -3.12100 D3 -1.07654 0.00000 0.00017 0.00007 0.00024 -1.07630 D4 -1.09830 0.00000 0.00017 0.00009 0.00026 -1.09804 D5 1.08052 0.00000 0.00017 0.00009 0.00026 1.08078 D6 3.12523 0.00000 0.00018 0.00007 0.00025 3.12548 D7 3.10103 0.00000 0.00016 0.00009 0.00024 3.10127 D8 -1.00334 0.00000 0.00016 0.00008 0.00024 -1.00309 D9 1.04137 0.00000 0.00017 0.00006 0.00024 1.04161 D10 3.11993 0.00000 0.00011 0.00003 0.00014 3.12007 D11 1.13576 0.00000 0.00012 0.00002 0.00014 1.13590 D12 -0.99398 0.00000 0.00011 -0.00001 0.00011 -0.99387 D13 0.93939 0.00000 0.00012 0.00003 0.00015 0.93954 D14 -1.04478 0.00000 0.00013 0.00002 0.00015 -1.04463 D15 3.10867 0.00000 0.00011 0.00000 0.00011 3.10878 D16 -1.18899 0.00000 0.00009 0.00008 0.00016 -1.18883 D17 3.11002 0.00000 0.00010 0.00007 0.00017 3.11018 D18 0.98028 0.00000 0.00009 0.00004 0.00013 0.98041 D19 -1.09244 0.00000 0.00018 0.00015 0.00034 -1.09210 D20 3.09566 0.00000 0.00017 0.00015 0.00032 3.09598 D21 0.99497 0.00000 0.00017 0.00014 0.00031 0.99528 D22 1.09441 0.00000 0.00018 0.00017 0.00035 1.09476 D23 -1.00068 0.00000 0.00017 0.00016 0.00033 -1.00035 D24 -3.10137 0.00000 0.00017 0.00015 0.00033 -3.10104 D25 -3.05547 0.00000 0.00020 0.00013 0.00033 -3.05514 D26 1.13263 0.00000 0.00019 0.00013 0.00031 1.13295 D27 -0.96806 0.00000 0.00018 0.00012 0.00031 -0.96775 D28 -3.09724 0.00000 0.00007 0.00004 0.00011 -3.09713 D29 1.10663 0.00000 0.00009 0.00000 0.00008 1.10671 D30 -1.03467 0.00000 0.00007 0.00003 0.00010 -1.03457 D31 2.90522 0.00000 -0.00004 -0.00001 -0.00005 2.90516 D32 -0.86841 0.00000 0.00000 -0.00004 -0.00005 -0.86846 D33 -1.22996 0.00000 -0.00004 -0.00005 -0.00010 -1.23006 D34 1.27960 0.00000 -0.00001 -0.00008 -0.00009 1.27950 D35 0.78291 0.00000 -0.00005 -0.00005 -0.00011 0.78281 D36 -2.99071 0.00000 -0.00002 -0.00008 -0.00010 -2.99082 D37 1.27402 0.00000 0.00010 0.00019 0.00029 1.27431 D38 -0.81837 0.00000 0.00010 0.00018 0.00028 -0.81809 D39 -2.92399 0.00000 0.00010 0.00019 0.00029 -2.92369 D40 -1.26265 0.00000 0.00007 0.00021 0.00029 -1.26236 D41 2.92815 0.00000 0.00007 0.00020 0.00027 2.92842 D42 0.82253 0.00000 0.00007 0.00022 0.00029 0.82282 D43 0.64094 0.00000 -0.00015 -0.00003 -0.00018 0.64076 D44 -3.09020 0.00000 -0.00011 -0.00003 -0.00014 -3.09034 D45 -1.68320 0.00000 -0.00026 -0.00001 -0.00027 -1.68347 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-6.056220D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.089 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R6 R(5,14) 1.52 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4517 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1016 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(6,9) 1.497 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4838 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3724 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0998 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0901 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0879 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4222 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9657 -DE/DX = 0.0 ! ! R21 R(21,22) 0.966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.998 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0791 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4451 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6582 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2419 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3469 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8739 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.2305 -DE/DX = 0.0 ! ! A9 A(2,5,18) 102.2751 -DE/DX = 0.0 ! ! A10 A(6,5,14) 111.0528 -DE/DX = 0.0 ! ! A11 A(6,5,18) 110.2817 -DE/DX = 0.0 ! ! A12 A(14,5,18) 109.7968 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9106 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.801 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.0869 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.6596 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2573 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6045 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.9119 -DE/DX = 0.0 ! ! A20 A(6,9,21) 117.5482 -DE/DX = 0.0 ! ! A21 A(10,9,21) 112.9191 -DE/DX = 0.0 ! ! A22 A(9,10,11) 111.7184 -DE/DX = 0.0 ! ! A23 A(9,10,12) 110.7904 -DE/DX = 0.0 ! ! A24 A(9,10,13) 110.6417 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.5418 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.2944 -DE/DX = 0.0 ! ! A27 A(12,10,13) 108.7103 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.852 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.953 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.1497 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.5587 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.6127 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.6596 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.4588 -DE/DX = 0.0 ! ! A35 A(18,19,20) 102.4104 -DE/DX = 0.0 ! ! A36 A(9,21,22) 108.0182 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.3285 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -178.8343 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -61.6811 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.9279 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 61.9092 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 179.0625 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.6759 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -57.4869 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 59.6664 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 178.759 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 65.0741 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -56.9509 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) 53.8233 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -59.8616 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 178.1134 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) -68.1243 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 178.1908 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) 56.1658 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -62.5922 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 177.3682 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 57.0075 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 62.7049 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -57.3348 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -177.6954 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -175.0653 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 64.895 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -55.4656 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) -177.4586 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) 63.405 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -59.282 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 166.4566 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) -49.7563 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -70.4717 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) 73.3155 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 44.8576 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -171.3553 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 72.996 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) -46.8889 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) -167.532 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -72.3444 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) 167.7707 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) 47.1276 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) 36.7231 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) -177.0552 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) -96.44 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.152183 -1.094582 1.926182 2 6 0 -0.973861 -1.335702 1.253011 3 1 0 -0.863486 -2.374985 0.945933 4 1 0 -1.915952 -1.228873 1.788693 5 6 0 -0.962480 -0.444312 0.019476 6 6 0 0.374531 -0.524499 -0.732142 7 1 0 0.303593 0.124000 -1.619775 8 1 0 0.480453 -1.539938 -1.116991 9 6 0 1.597345 -0.184638 0.061663 10 6 0 2.941561 -0.517183 -0.471326 11 1 0 3.226451 0.147108 -1.300289 12 1 0 2.966718 -1.539798 -0.846464 13 1 0 3.699625 -0.410626 0.304460 14 6 0 -2.127330 -0.765642 -0.902575 15 1 0 -2.041072 -1.790156 -1.264730 16 1 0 -2.141533 -0.095545 -1.759453 17 1 0 -3.069806 -0.664857 -0.365643 18 8 0 -1.139155 0.877759 0.592421 19 8 0 -1.212831 1.858840 -0.434602 20 1 0 -0.305137 2.185959 -0.474624 21 8 0 1.582032 0.983292 0.782175 22 1 0 0.690343 1.106540 1.132552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089245 0.000000 3 H 1.762462 1.089306 0.000000 4 H 1.774210 1.088992 1.769605 0.000000 5 C 2.171397 1.521944 2.143740 2.157493 0.000000 6 C 2.769316 2.533188 2.787996 3.478084 1.535890 7 H 3.777101 3.466340 3.766943 4.286525 2.147804 8 H 3.139980 2.788126 2.599833 3.779222 2.138693 9 C 2.713905 3.058653 3.411047 4.051705 2.573309 10 C 3.956348 4.355897 4.465248 5.404593 3.935446 11 H 4.833950 5.134266 5.304154 6.154628 4.431557 12 H 4.196823 4.469632 4.310532 5.557085 4.169957 13 H 4.234880 4.857673 5.009210 5.865764 4.670929 14 C 3.465729 2.510381 2.757584 2.739012 1.519969 15 H 3.772751 2.772091 2.572113 3.107103 2.150312 16 H 4.305752 3.460691 3.761431 3.731576 2.162496 17 H 3.734924 2.731860 3.084253 2.508118 2.153550 18 O 2.577434 2.315840 3.283490 2.544087 1.451672 19 O 3.926955 3.620807 4.466899 3.869288 2.360798 20 H 4.068073 3.979198 4.809568 4.402091 2.755823 21 O 2.938336 3.483103 4.157572 4.259418 3.015677 22 H 2.486893 2.957808 3.817096 3.560540 2.525055 6 7 8 9 10 6 C 0.000000 7 H 1.101578 0.000000 8 H 1.091075 1.747215 0.000000 9 C 1.496966 2.143895 2.115067 0.000000 10 C 2.580257 2.947699 2.742255 1.483772 0.000000 11 H 2.984509 2.940358 3.228038 2.149175 1.099829 12 H 2.786276 3.233956 2.500939 2.129867 1.089543 13 H 3.484791 3.939739 3.695800 2.128286 1.089890 14 C 2.519227 2.686116 2.728743 3.891082 5.093266 15 H 2.778610 3.047540 2.538212 4.192265 5.203516 16 H 2.751353 2.458933 3.061673 4.159761 5.260693 17 H 3.466624 3.684422 3.732912 4.711210 6.014110 18 O 2.451946 2.746541 3.374978 2.983090 4.441809 19 O 2.878984 2.591109 3.858051 3.509867 4.786001 20 H 2.806216 2.435898 3.861619 3.086548 4.224694 21 O 2.454516 2.853446 3.344697 1.372382 2.381388 22 H 2.497420 2.947925 3.479704 1.906986 3.205758 11 12 13 14 15 11 H 0.000000 12 H 1.766090 0.000000 13 H 1.763571 1.771104 0.000000 14 C 5.445572 5.152842 5.961239 0.000000 15 H 5.612580 5.031459 6.109097 1.090058 0.000000 16 H 5.393047 5.386431 6.203075 1.087874 1.768205 17 H 6.416830 6.118524 6.807267 1.089365 1.770015 18 O 4.814012 4.977265 5.015641 2.431516 3.373461 19 O 4.835975 5.402684 5.461585 2.818370 3.832789 20 H 4.160619 4.972381 4.836047 3.495064 4.409902 21 O 2.782081 3.306933 2.579810 4.433567 5.000872 22 H 3.642947 4.012666 3.470347 3.947921 4.647412 16 17 18 19 20 16 H 0.000000 17 H 1.768760 0.000000 18 O 2.735579 2.650465 0.000000 19 O 2.537191 3.134033 1.422224 0.000000 20 H 3.198187 3.972710 1.882965 0.965669 0.000000 21 O 4.635590 5.066900 2.729835 3.171495 2.566585 22 H 4.222348 4.418275 1.921235 2.577595 2.176957 21 22 21 O 0.000000 22 H 0.965952 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.129915 -1.070288 1.937594 2 6 0 -0.951953 -1.328651 1.271294 3 1 0 -0.832092 -2.370643 0.977231 4 1 0 -1.892771 -1.224625 1.809760 5 6 0 -0.955219 -0.453322 0.026262 6 6 0 0.379277 -0.529428 -0.730234 7 1 0 0.297730 0.106692 -1.625877 8 1 0 0.494100 -1.548639 -1.102350 9 6 0 1.601921 -0.166612 0.053611 10 6 0 2.947200 -0.492120 -0.481035 11 1 0 3.221549 0.164241 -1.319813 12 1 0 2.981380 -1.519217 -0.842987 13 1 0 3.707476 -0.367626 0.289900 14 6 0 -2.120652 -0.798678 -0.886316 15 1 0 -2.025299 -1.826872 -1.235535 16 1 0 -2.145559 -0.139975 -1.751741 17 1 0 -3.061786 -0.700684 -0.346520 18 8 0 -1.143168 0.874193 0.582797 19 8 0 -1.231522 1.841006 -0.456524 20 1 0 -0.327469 2.176965 -0.504851 21 8 0 1.577570 1.010377 0.758975 22 1 0 0.686176 1.128928 1.111715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2964591 1.1724931 1.0152953 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32515 -19.31779 -19.27329 -10.36093 -10.33531 Alpha occ. eigenvalues -- -10.29516 -10.28504 -10.27932 -10.27766 -1.24647 Alpha occ. eigenvalues -- -1.15519 -1.03012 -0.90707 -0.86257 -0.80327 Alpha occ. eigenvalues -- -0.80141 -0.69467 -0.67661 -0.63411 -0.58675 Alpha occ. eigenvalues -- -0.58353 -0.57287 -0.54342 -0.52840 -0.50869 Alpha occ. eigenvalues -- -0.49252 -0.48459 -0.48004 -0.47768 -0.46764 Alpha occ. eigenvalues -- -0.45826 -0.44420 -0.43015 -0.42140 -0.38918 Alpha occ. eigenvalues -- -0.36852 -0.24159 Alpha virt. eigenvalues -- 0.02756 0.03383 0.03575 0.03975 0.05086 Alpha virt. eigenvalues -- 0.05327 0.05738 0.05882 0.05992 0.07409 Alpha virt. eigenvalues -- 0.07675 0.07884 0.08432 0.09744 0.10623 Alpha virt. eigenvalues -- 0.10840 0.11091 0.11452 0.11752 0.12510 Alpha virt. eigenvalues -- 0.12589 0.13149 0.13481 0.14085 0.14307 Alpha virt. eigenvalues -- 0.14574 0.15003 0.15331 0.15840 0.16430 Alpha virt. eigenvalues -- 0.17292 0.17477 0.17835 0.18225 0.18921 Alpha virt. eigenvalues -- 0.19195 0.20572 0.20898 0.20979 0.21378 Alpha virt. eigenvalues -- 0.22052 0.22335 0.23368 0.23843 0.24101 Alpha virt. eigenvalues -- 0.24248 0.24687 0.24735 0.26079 0.26516 Alpha virt. eigenvalues -- 0.26809 0.27245 0.27449 0.28438 0.28613 Alpha virt. eigenvalues -- 0.29245 0.29521 0.29705 0.30491 0.31408 Alpha virt. eigenvalues -- 0.31876 0.32641 0.32820 0.33014 0.33572 Alpha virt. eigenvalues -- 0.34210 0.34525 0.34872 0.35143 0.36361 Alpha virt. eigenvalues -- 0.36479 0.36616 0.37092 0.37295 0.37845 Alpha virt. eigenvalues -- 0.38056 0.38812 0.38931 0.39195 0.39797 Alpha virt. eigenvalues -- 0.40588 0.40932 0.41023 0.41417 0.41856 Alpha virt. eigenvalues -- 0.42962 0.43151 0.43893 0.44026 0.44556 Alpha virt. eigenvalues -- 0.45117 0.45684 0.46014 0.46386 0.47008 Alpha virt. eigenvalues -- 0.47222 0.47262 0.47748 0.48789 0.48975 Alpha virt. eigenvalues -- 0.49188 0.49589 0.49769 0.50227 0.50341 Alpha virt. eigenvalues -- 0.51249 0.51396 0.52004 0.52774 0.52862 Alpha virt. eigenvalues -- 0.53965 0.54286 0.54610 0.54971 0.55830 Alpha virt. eigenvalues -- 0.56563 0.57163 0.57445 0.57616 0.58554 Alpha virt. eigenvalues -- 0.59460 0.60384 0.60855 0.61000 0.62010 Alpha virt. eigenvalues -- 0.62165 0.62803 0.63110 0.63575 0.63907 Alpha virt. eigenvalues -- 0.64998 0.66289 0.67132 0.67484 0.68198 Alpha virt. eigenvalues -- 0.68759 0.69016 0.69844 0.70688 0.71189 Alpha virt. eigenvalues -- 0.71830 0.72974 0.73062 0.74052 0.74226 Alpha virt. eigenvalues -- 0.74452 0.75763 0.76627 0.77106 0.77348 Alpha virt. eigenvalues -- 0.77857 0.77899 0.78722 0.79974 0.80482 Alpha virt. eigenvalues -- 0.81111 0.81470 0.82575 0.83118 0.83497 Alpha virt. eigenvalues -- 0.83662 0.84351 0.85366 0.86231 0.86472 Alpha virt. eigenvalues -- 0.87388 0.88396 0.88714 0.89473 0.89606 Alpha virt. eigenvalues -- 0.90191 0.90994 0.91493 0.92032 0.93319 Alpha virt. eigenvalues -- 0.93794 0.94345 0.95309 0.95589 0.95713 Alpha virt. eigenvalues -- 0.96560 0.97282 0.97537 0.98290 0.98634 Alpha virt. eigenvalues -- 0.98997 0.99520 1.00388 1.00776 1.01768 Alpha virt. eigenvalues -- 1.01865 1.02535 1.03602 1.04230 1.04681 Alpha virt. eigenvalues -- 1.05578 1.06338 1.06657 1.07436 1.08094 Alpha virt. eigenvalues -- 1.08890 1.09456 1.09850 1.10265 1.10781 Alpha virt. eigenvalues -- 1.11718 1.11869 1.12316 1.13556 1.14239 Alpha virt. eigenvalues -- 1.14257 1.14832 1.14961 1.16316 1.17112 Alpha virt. eigenvalues -- 1.17956 1.18346 1.19223 1.19555 1.20493 Alpha virt. eigenvalues -- 1.21396 1.21786 1.22131 1.23317 1.23546 Alpha virt. eigenvalues -- 1.23712 1.24882 1.25752 1.26030 1.27204 Alpha virt. eigenvalues -- 1.28249 1.28601 1.29653 1.30172 1.30659 Alpha virt. eigenvalues -- 1.33138 1.33236 1.34306 1.35266 1.36018 Alpha virt. eigenvalues -- 1.36393 1.37210 1.37704 1.38223 1.38481 Alpha virt. eigenvalues -- 1.39447 1.41101 1.41125 1.41793 1.42691 Alpha virt. eigenvalues -- 1.43378 1.44101 1.44384 1.45042 1.46483 Alpha virt. eigenvalues -- 1.46765 1.47690 1.47922 1.48798 1.49294 Alpha virt. eigenvalues -- 1.49960 1.50584 1.51495 1.52060 1.52484 Alpha virt. eigenvalues -- 1.53261 1.54155 1.54577 1.55497 1.55862 Alpha virt. eigenvalues -- 1.56321 1.57273 1.57651 1.58514 1.59218 Alpha virt. eigenvalues -- 1.59815 1.60612 1.60952 1.61557 1.61860 Alpha virt. eigenvalues -- 1.63071 1.63229 1.63697 1.64806 1.65115 Alpha virt. eigenvalues -- 1.66185 1.66734 1.67031 1.67577 1.69316 Alpha virt. eigenvalues -- 1.69824 1.70340 1.71653 1.72646 1.73008 Alpha virt. eigenvalues -- 1.73383 1.73930 1.75181 1.76163 1.76260 Alpha virt. eigenvalues -- 1.76873 1.77308 1.78295 1.79574 1.80440 Alpha virt. eigenvalues -- 1.80916 1.81669 1.82796 1.83714 1.84034 Alpha virt. eigenvalues -- 1.84601 1.85397 1.86008 1.86391 1.88006 Alpha virt. eigenvalues -- 1.89083 1.89687 1.91069 1.92670 1.93056 Alpha virt. eigenvalues -- 1.94364 1.95489 1.96007 1.96441 1.97535 Alpha virt. eigenvalues -- 1.97903 2.00186 2.00796 2.00980 2.01729 Alpha virt. eigenvalues -- 2.02574 2.03446 2.03538 2.03981 2.06412 Alpha virt. eigenvalues -- 2.07499 2.08791 2.09457 2.10438 2.11110 Alpha virt. eigenvalues -- 2.12244 2.12533 2.13755 2.14423 2.15040 Alpha virt. eigenvalues -- 2.16040 2.17051 2.17985 2.19565 2.21375 Alpha virt. eigenvalues -- 2.21808 2.22857 2.23187 2.25014 2.26373 Alpha virt. eigenvalues -- 2.27620 2.28948 2.29648 2.29821 2.30713 Alpha virt. eigenvalues -- 2.32107 2.34663 2.35711 2.36772 2.37704 Alpha virt. eigenvalues -- 2.38460 2.39909 2.41098 2.42691 2.43341 Alpha virt. eigenvalues -- 2.44642 2.46743 2.47825 2.48459 2.50396 Alpha virt. eigenvalues -- 2.51530 2.53977 2.56128 2.57057 2.57512 Alpha virt. eigenvalues -- 2.58211 2.61259 2.62009 2.63263 2.67202 Alpha virt. eigenvalues -- 2.67962 2.69877 2.71055 2.71749 2.73504 Alpha virt. eigenvalues -- 2.75655 2.77727 2.81420 2.82452 2.83163 Alpha virt. eigenvalues -- 2.84817 2.87836 2.90496 2.91565 2.92921 Alpha virt. eigenvalues -- 2.94589 2.97042 2.98739 3.00204 3.01247 Alpha virt. eigenvalues -- 3.04888 3.06272 3.08175 3.09396 3.10754 Alpha virt. eigenvalues -- 3.13221 3.14328 3.16004 3.16899 3.19954 Alpha virt. eigenvalues -- 3.21787 3.23366 3.23893 3.26484 3.28866 Alpha virt. eigenvalues -- 3.30316 3.32300 3.33387 3.35086 3.36905 Alpha virt. eigenvalues -- 3.38385 3.40282 3.41180 3.41566 3.43758 Alpha virt. eigenvalues -- 3.44280 3.44627 3.45050 3.46645 3.48031 Alpha virt. eigenvalues -- 3.48670 3.50389 3.50712 3.51982 3.53780 Alpha virt. eigenvalues -- 3.55217 3.55876 3.57974 3.58172 3.59547 Alpha virt. eigenvalues -- 3.60183 3.60710 3.61646 3.62527 3.63848 Alpha virt. eigenvalues -- 3.64061 3.66964 3.67257 3.67610 3.70013 Alpha virt. eigenvalues -- 3.70729 3.71870 3.72651 3.73764 3.74089 Alpha virt. eigenvalues -- 3.74961 3.76815 3.77212 3.77459 3.79553 Alpha virt. eigenvalues -- 3.80460 3.81221 3.81989 3.82382 3.84919 Alpha virt. eigenvalues -- 3.86108 3.87371 3.88402 3.88923 3.90194 Alpha virt. eigenvalues -- 3.91626 3.93316 3.94244 3.94792 3.96149 Alpha virt. eigenvalues -- 3.97384 3.98885 3.99228 4.00163 4.02545 Alpha virt. eigenvalues -- 4.02782 4.03937 4.04995 4.06312 4.06619 Alpha virt. eigenvalues -- 4.08077 4.09756 4.10352 4.12897 4.13722 Alpha virt. eigenvalues -- 4.15137 4.16288 4.17104 4.18174 4.18873 Alpha virt. eigenvalues -- 4.20755 4.22200 4.23031 4.23398 4.24911 Alpha virt. eigenvalues -- 4.25929 4.27277 4.29051 4.31146 4.31913 Alpha virt. eigenvalues -- 4.33533 4.35904 4.36410 4.38661 4.38825 Alpha virt. eigenvalues -- 4.40091 4.43046 4.43112 4.44963 4.45392 Alpha virt. eigenvalues -- 4.47222 4.48073 4.49566 4.50804 4.53120 Alpha virt. eigenvalues -- 4.55081 4.55503 4.56657 4.57362 4.58677 Alpha virt. eigenvalues -- 4.59649 4.60655 4.61522 4.62449 4.64399 Alpha virt. eigenvalues -- 4.64726 4.66476 4.67041 4.68203 4.69526 Alpha virt. eigenvalues -- 4.71170 4.73028 4.75221 4.76788 4.77963 Alpha virt. eigenvalues -- 4.79691 4.80534 4.82287 4.82543 4.84539 Alpha virt. eigenvalues -- 4.86386 4.89131 4.89774 4.91998 4.93589 Alpha virt. eigenvalues -- 4.94577 4.95479 4.96910 4.99485 5.01824 Alpha virt. eigenvalues -- 5.03764 5.04511 5.05921 5.07235 5.09898 Alpha virt. eigenvalues -- 5.10390 5.12050 5.14338 5.15135 5.15254 Alpha virt. eigenvalues -- 5.16006 5.16752 5.18774 5.19915 5.21530 Alpha virt. eigenvalues -- 5.22540 5.24194 5.25802 5.26508 5.27657 Alpha virt. eigenvalues -- 5.28983 5.31752 5.32834 5.34026 5.35149 Alpha virt. eigenvalues -- 5.36363 5.38630 5.40690 5.42133 5.44076 Alpha virt. eigenvalues -- 5.46714 5.47104 5.48778 5.49668 5.50134 Alpha virt. eigenvalues -- 5.52777 5.55548 5.56849 5.57607 5.61126 Alpha virt. eigenvalues -- 5.61842 5.65822 5.69667 5.72118 5.77291 Alpha virt. eigenvalues -- 5.80359 5.82532 5.86459 5.87515 5.88833 Alpha virt. eigenvalues -- 5.91256 5.92202 5.94319 5.97267 5.99032 Alpha virt. eigenvalues -- 6.01365 6.02614 6.05693 6.06025 6.10781 Alpha virt. eigenvalues -- 6.15219 6.22698 6.32187 6.38183 6.42590 Alpha virt. eigenvalues -- 6.49190 6.50498 6.52230 6.54156 6.54768 Alpha virt. eigenvalues -- 6.59320 6.62021 6.64550 6.65348 6.67425 Alpha virt. eigenvalues -- 6.71354 6.72249 6.75199 6.79062 6.80138 Alpha virt. eigenvalues -- 6.86555 6.87761 6.96361 6.97432 6.99487 Alpha virt. eigenvalues -- 7.02126 7.04525 7.05710 7.10251 7.14917 Alpha virt. eigenvalues -- 7.15710 7.17009 7.22581 7.30066 7.32382 Alpha virt. eigenvalues -- 7.34843 7.40461 7.47689 7.50971 7.66778 Alpha virt. eigenvalues -- 7.75716 7.80102 7.84519 7.98350 8.21320 Alpha virt. eigenvalues -- 8.26440 8.43606 15.69321 15.72283 16.06940 Alpha virt. eigenvalues -- 16.44680 17.29649 17.67867 18.15130 18.96010 Alpha virt. eigenvalues -- 19.77910 Beta occ. eigenvalues -- -19.32516 -19.31772 -19.27008 -10.36067 -10.32421 Beta occ. eigenvalues -- -10.29552 -10.28496 -10.27933 -10.27822 -1.24633 Beta occ. eigenvalues -- -1.14470 -1.02988 -0.90286 -0.85277 -0.80251 Beta occ. eigenvalues -- -0.79963 -0.68740 -0.67176 -0.63076 -0.58448 Beta occ. eigenvalues -- -0.57472 -0.56754 -0.53820 -0.51821 -0.49730 Beta occ. eigenvalues -- -0.49085 -0.48341 -0.47904 -0.47594 -0.46230 Beta occ. eigenvalues -- -0.45348 -0.43471 -0.42790 -0.41064 -0.38834 Beta occ. eigenvalues -- -0.36705 Beta virt. eigenvalues -- 0.02625 0.03536 0.03794 0.03976 0.04655 Beta virt. eigenvalues -- 0.05476 0.05900 0.06055 0.06191 0.06308 Beta virt. eigenvalues -- 0.07764 0.07931 0.08252 0.08864 0.09951 Beta virt. eigenvalues -- 0.10889 0.11107 0.11256 0.11637 0.11961 Beta virt. eigenvalues -- 0.12647 0.12777 0.13467 0.13631 0.14290 Beta virt. eigenvalues -- 0.14605 0.14764 0.15270 0.15560 0.16097 Beta virt. eigenvalues -- 0.16555 0.17504 0.17797 0.17940 0.18408 Beta virt. eigenvalues -- 0.19197 0.19575 0.20762 0.21068 0.21199 Beta virt. eigenvalues -- 0.21525 0.22300 0.22514 0.23651 0.24028 Beta virt. eigenvalues -- 0.24277 0.24460 0.24915 0.25057 0.26293 Beta virt. eigenvalues -- 0.26676 0.27021 0.27445 0.27875 0.28704 Beta virt. eigenvalues -- 0.28743 0.29539 0.29775 0.30033 0.30781 Beta virt. eigenvalues -- 0.31709 0.32086 0.32819 0.33125 0.33235 Beta virt. eigenvalues -- 0.33772 0.34421 0.34679 0.34997 0.35518 Beta virt. eigenvalues -- 0.36416 0.36684 0.36776 0.37206 0.37475 Beta virt. eigenvalues -- 0.38048 0.38308 0.39004 0.39078 0.39363 Beta virt. eigenvalues -- 0.39939 0.40645 0.41092 0.41268 0.41585 Beta virt. eigenvalues -- 0.42386 0.43109 0.43470 0.43969 0.44123 Beta virt. eigenvalues -- 0.44825 0.45337 0.45947 0.46088 0.46447 Beta virt. eigenvalues -- 0.47164 0.47332 0.47449 0.47835 0.48851 Beta virt. eigenvalues -- 0.49190 0.49371 0.49770 0.49984 0.50331 Beta virt. eigenvalues -- 0.50409 0.51313 0.51531 0.52258 0.52889 Beta virt. eigenvalues -- 0.52934 0.54144 0.54403 0.54785 0.55084 Beta virt. eigenvalues -- 0.55892 0.56649 0.57138 0.57524 0.57716 Beta virt. eigenvalues -- 0.58622 0.59544 0.60519 0.60960 0.61179 Beta virt. eigenvalues -- 0.62063 0.62291 0.62852 0.63159 0.63583 Beta virt. eigenvalues -- 0.63978 0.65140 0.66348 0.67218 0.67525 Beta virt. eigenvalues -- 0.68370 0.68876 0.69122 0.70017 0.70766 Beta virt. eigenvalues -- 0.71150 0.71819 0.73021 0.73124 0.74141 Beta virt. eigenvalues -- 0.74268 0.74638 0.75796 0.76671 0.77123 Beta virt. eigenvalues -- 0.77409 0.77917 0.78057 0.78916 0.79972 Beta virt. eigenvalues -- 0.80768 0.81344 0.81546 0.82673 0.83086 Beta virt. eigenvalues -- 0.83541 0.83725 0.84412 0.85475 0.86290 Beta virt. eigenvalues -- 0.86462 0.87498 0.88511 0.88794 0.89542 Beta virt. eigenvalues -- 0.89735 0.90266 0.91020 0.91541 0.92088 Beta virt. eigenvalues -- 0.93374 0.93868 0.94422 0.95396 0.95682 Beta virt. eigenvalues -- 0.95869 0.96589 0.97340 0.97664 0.98521 Beta virt. eigenvalues -- 0.98684 0.99142 0.99548 1.00430 1.00776 Beta virt. eigenvalues -- 1.01899 1.01924 1.02558 1.03766 1.04337 Beta virt. eigenvalues -- 1.04784 1.05659 1.06380 1.06780 1.07503 Beta virt. eigenvalues -- 1.08109 1.08889 1.09503 1.09928 1.10245 Beta virt. eigenvalues -- 1.10845 1.11751 1.11928 1.12378 1.13635 Beta virt. eigenvalues -- 1.14283 1.14350 1.14889 1.15032 1.16390 Beta virt. eigenvalues -- 1.17198 1.17912 1.18418 1.19259 1.19638 Beta virt. eigenvalues -- 1.20503 1.21457 1.21811 1.22172 1.23368 Beta virt. eigenvalues -- 1.23609 1.23828 1.24860 1.25824 1.26112 Beta virt. eigenvalues -- 1.27363 1.28262 1.28706 1.29672 1.30262 Beta virt. eigenvalues -- 1.30682 1.33233 1.33351 1.34367 1.35308 Beta virt. eigenvalues -- 1.36031 1.36441 1.37272 1.37907 1.38241 Beta virt. eigenvalues -- 1.38599 1.39470 1.41135 1.41149 1.41889 Beta virt. eigenvalues -- 1.42760 1.43475 1.44134 1.44430 1.45329 Beta virt. eigenvalues -- 1.46568 1.46779 1.47717 1.48047 1.48936 Beta virt. eigenvalues -- 1.49375 1.50024 1.50631 1.51597 1.52127 Beta virt. eigenvalues -- 1.52562 1.53366 1.54241 1.54763 1.55608 Beta virt. eigenvalues -- 1.55987 1.56454 1.57380 1.57714 1.58612 Beta virt. eigenvalues -- 1.59506 1.59911 1.60668 1.61133 1.61652 Beta virt. eigenvalues -- 1.61965 1.63149 1.63363 1.63786 1.64886 Beta virt. eigenvalues -- 1.65273 1.66242 1.66863 1.67079 1.67633 Beta virt. eigenvalues -- 1.69418 1.70115 1.70410 1.72085 1.72804 Beta virt. eigenvalues -- 1.73135 1.73876 1.74026 1.75459 1.76178 Beta virt. eigenvalues -- 1.76323 1.76904 1.77533 1.78330 1.79617 Beta virt. eigenvalues -- 1.80478 1.81014 1.81904 1.82936 1.83916 Beta virt. eigenvalues -- 1.84198 1.84692 1.85487 1.86139 1.86558 Beta virt. eigenvalues -- 1.88096 1.89297 1.89770 1.91133 1.92805 Beta virt. eigenvalues -- 1.93151 1.94408 1.95639 1.96077 1.96588 Beta virt. eigenvalues -- 1.97605 1.97988 2.00297 2.00975 2.01148 Beta virt. eigenvalues -- 2.01895 2.02665 2.03561 2.03659 2.04081 Beta virt. eigenvalues -- 2.06646 2.07598 2.08899 2.09556 2.10496 Beta virt. eigenvalues -- 2.11195 2.12352 2.12679 2.13850 2.14468 Beta virt. eigenvalues -- 2.15101 2.16108 2.17130 2.18159 2.19793 Beta virt. eigenvalues -- 2.21520 2.22146 2.22936 2.23229 2.25077 Beta virt. eigenvalues -- 2.26400 2.27685 2.29088 2.29788 2.29946 Beta virt. eigenvalues -- 2.30769 2.32270 2.34753 2.35935 2.37077 Beta virt. eigenvalues -- 2.37885 2.38530 2.39994 2.41293 2.42789 Beta virt. eigenvalues -- 2.43589 2.44752 2.46885 2.48423 2.48701 Beta virt. eigenvalues -- 2.50600 2.51632 2.54262 2.56289 2.57221 Beta virt. eigenvalues -- 2.57741 2.58280 2.61593 2.62197 2.63414 Beta virt. eigenvalues -- 2.67423 2.68291 2.70072 2.71172 2.71890 Beta virt. eigenvalues -- 2.73646 2.75738 2.77984 2.81629 2.82851 Beta virt. eigenvalues -- 2.83454 2.84929 2.87926 2.90772 2.92037 Beta virt. eigenvalues -- 2.93194 2.94953 2.97266 2.98985 3.00447 Beta virt. eigenvalues -- 3.01397 3.05111 3.06427 3.08359 3.09580 Beta virt. eigenvalues -- 3.11357 3.13946 3.15065 3.16262 3.17871 Beta virt. eigenvalues -- 3.20285 3.22200 3.23755 3.24304 3.26671 Beta virt. eigenvalues -- 3.29155 3.30544 3.32542 3.33548 3.35493 Beta virt. eigenvalues -- 3.37391 3.39128 3.40516 3.41299 3.41803 Beta virt. eigenvalues -- 3.43871 3.44711 3.44969 3.45451 3.46931 Beta virt. eigenvalues -- 3.48277 3.49245 3.50686 3.51206 3.52197 Beta virt. eigenvalues -- 3.54183 3.55640 3.56212 3.58141 3.58402 Beta virt. eigenvalues -- 3.59967 3.60398 3.61062 3.61928 3.62828 Beta virt. eigenvalues -- 3.63995 3.64308 3.67283 3.67647 3.68020 Beta virt. eigenvalues -- 3.70513 3.71077 3.72717 3.73144 3.74000 Beta virt. eigenvalues -- 3.74358 3.76289 3.77057 3.77699 3.77884 Beta virt. eigenvalues -- 3.79986 3.80765 3.81999 3.82439 3.82836 Beta virt. eigenvalues -- 3.85514 3.86373 3.87649 3.88650 3.89251 Beta virt. eigenvalues -- 3.90649 3.92281 3.93689 3.94400 3.95269 Beta virt. eigenvalues -- 3.96606 3.97657 3.99185 3.99724 4.00428 Beta virt. eigenvalues -- 4.03102 4.03243 4.04271 4.05301 4.06504 Beta virt. eigenvalues -- 4.06971 4.08398 4.10221 4.10520 4.13321 Beta virt. eigenvalues -- 4.14209 4.15422 4.16535 4.17284 4.18591 Beta virt. eigenvalues -- 4.19127 4.21035 4.22411 4.23271 4.23733 Beta virt. eigenvalues -- 4.25098 4.26195 4.27744 4.29237 4.31573 Beta virt. eigenvalues -- 4.32200 4.33819 4.36123 4.36752 4.38914 Beta virt. eigenvalues -- 4.39086 4.40574 4.43243 4.43342 4.45235 Beta virt. eigenvalues -- 4.45616 4.47500 4.48302 4.49842 4.51160 Beta virt. eigenvalues -- 4.53485 4.55524 4.55731 4.56945 4.57664 Beta virt. eigenvalues -- 4.58837 4.59823 4.60838 4.61718 4.62714 Beta virt. eigenvalues -- 4.64578 4.65081 4.66691 4.67305 4.68326 Beta virt. eigenvalues -- 4.69842 4.71342 4.73186 4.75565 4.76996 Beta virt. eigenvalues -- 4.78123 4.80010 4.80717 4.82537 4.82649 Beta virt. eigenvalues -- 4.84747 4.86663 4.89253 4.89895 4.92214 Beta virt. eigenvalues -- 4.93856 4.94738 4.95608 4.97056 4.99741 Beta virt. eigenvalues -- 5.02057 5.04028 5.04655 5.06136 5.07479 Beta virt. eigenvalues -- 5.10055 5.10517 5.12232 5.14485 5.15205 Beta virt. eigenvalues -- 5.15521 5.16230 5.16914 5.19053 5.20076 Beta virt. eigenvalues -- 5.21740 5.22802 5.24322 5.26001 5.26738 Beta virt. eigenvalues -- 5.28116 5.29202 5.31926 5.33057 5.34143 Beta virt. eigenvalues -- 5.35264 5.36532 5.38880 5.40953 5.42345 Beta virt. eigenvalues -- 5.44338 5.46813 5.47306 5.48926 5.49786 Beta virt. eigenvalues -- 5.50342 5.52934 5.55727 5.57080 5.57873 Beta virt. eigenvalues -- 5.61321 5.61965 5.65906 5.69813 5.72359 Beta virt. eigenvalues -- 5.77574 5.80545 5.82710 5.86651 5.87633 Beta virt. eigenvalues -- 5.89047 5.91423 5.92278 5.94522 5.97411 Beta virt. eigenvalues -- 5.99110 6.01828 6.02911 6.05762 6.06114 Beta virt. eigenvalues -- 6.10833 6.15244 6.22760 6.32319 6.38618 Beta virt. eigenvalues -- 6.42774 6.49286 6.50570 6.52353 6.54212 Beta virt. eigenvalues -- 6.54887 6.59353 6.62058 6.64585 6.65821 Beta virt. eigenvalues -- 6.67788 6.71635 6.72273 6.75373 6.79097 Beta virt. eigenvalues -- 6.80763 6.86633 6.87913 6.96471 6.97513 Beta virt. eigenvalues -- 6.99682 7.02512 7.04782 7.05771 7.10460 Beta virt. eigenvalues -- 7.15405 7.16022 7.17432 7.22734 7.30809 Beta virt. eigenvalues -- 7.32583 7.35022 7.41238 7.47897 7.50993 Beta virt. eigenvalues -- 7.66871 7.75968 7.80129 7.84554 7.98630 Beta virt. eigenvalues -- 8.21654 8.26454 8.43616 15.69371 15.72826 Beta virt. eigenvalues -- 16.07395 16.45830 17.29654 17.67961 18.15133 Beta virt. eigenvalues -- 18.96118 19.78125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.447810 0.384673 -0.008158 -0.037532 -0.040690 -0.019172 2 C 0.384673 7.046920 0.491044 0.491359 -0.916440 -0.099410 3 H -0.008158 0.491044 0.390119 -0.004871 -0.104415 -0.008590 4 H -0.037532 0.491359 -0.004871 0.473214 -0.118822 0.014955 5 C -0.040690 -0.916440 -0.104415 -0.118822 6.846929 -0.599950 6 C -0.019172 -0.099410 -0.008590 0.014955 -0.599950 6.586305 7 H -0.001030 0.040561 0.008759 0.004384 -0.160102 0.490190 8 H -0.000261 0.030533 -0.002293 0.003191 -0.015382 0.269399 9 C -0.063372 -0.064860 -0.013305 0.023831 0.235256 -0.275054 10 C 0.004964 -0.015184 0.001159 -0.004713 -0.007630 -0.008911 11 H 0.000840 0.002892 -0.000170 0.000124 -0.007601 -0.017727 12 H -0.001440 0.001600 0.000881 -0.000015 -0.001628 -0.011833 13 H 0.001276 -0.002290 -0.000498 -0.000550 0.003780 0.003857 14 C 0.029151 -0.168471 -0.020861 -0.079700 -0.710372 0.088687 15 H 0.002745 -0.019589 -0.001337 -0.008725 -0.008189 -0.037146 16 H 0.001243 0.007988 -0.002015 -0.001132 -0.072250 -0.027990 17 H -0.000353 -0.043322 0.000500 -0.020952 -0.050370 -0.004944 18 O 0.022757 0.113158 0.002197 0.023911 -0.467221 0.179846 19 O -0.002733 0.027389 0.004172 -0.003879 -0.113531 -0.087561 20 H 0.000266 0.001867 0.000246 0.000440 0.021355 0.017648 21 O -0.009967 0.025242 0.001289 0.001280 -0.016821 0.120754 22 H -0.023063 0.038702 0.003839 0.003156 -0.053828 -0.073026 7 8 9 10 11 12 1 H -0.001030 -0.000261 -0.063372 0.004964 0.000840 -0.001440 2 C 0.040561 0.030533 -0.064860 -0.015184 0.002892 0.001600 3 H 0.008759 -0.002293 -0.013305 0.001159 -0.000170 0.000881 4 H 0.004384 0.003191 0.023831 -0.004713 0.000124 -0.000015 5 C -0.160102 -0.015382 0.235256 -0.007630 -0.007601 -0.001628 6 C 0.490190 0.269399 -0.275054 -0.008911 -0.017727 -0.011833 7 H 0.629676 -0.055062 -0.103447 -0.031528 -0.012678 0.001589 8 H -0.055062 0.537551 -0.046223 -0.001114 0.010322 -0.005781 9 C -0.103447 -0.046223 6.855214 -0.667821 -0.044363 -0.018759 10 C -0.031528 -0.001114 -0.667821 6.677631 0.390231 0.431792 11 H -0.012678 0.010322 -0.044363 0.390231 0.420078 -0.011068 12 H 0.001589 -0.005781 -0.018759 0.431792 -0.011068 0.371288 13 H -0.003461 0.000304 -0.075830 0.408365 -0.002711 -0.004399 14 C -0.100107 -0.020756 -0.080927 0.005505 0.001090 -0.001246 15 H -0.003810 -0.012834 0.003828 0.001799 0.000046 0.000278 16 H -0.029146 0.008096 0.002945 0.000801 0.000052 -0.000034 17 H -0.001598 -0.005303 -0.004149 0.001433 0.000138 0.000045 18 O 0.022246 -0.024071 0.010984 -0.008776 -0.001922 0.000135 19 O 0.007807 -0.000675 0.007653 0.005624 0.001516 0.000163 20 H 0.003619 0.001845 -0.005471 -0.002716 0.000841 -0.000314 21 O -0.022734 0.008951 -0.255740 -0.088956 0.030652 -0.016154 22 H 0.032862 -0.007828 0.110283 -0.002447 -0.011777 0.005453 13 14 15 16 17 18 1 H 0.001276 0.029151 0.002745 0.001243 -0.000353 0.022757 2 C -0.002290 -0.168471 -0.019589 0.007988 -0.043322 0.113158 3 H -0.000498 -0.020861 -0.001337 -0.002015 0.000500 0.002197 4 H -0.000550 -0.079700 -0.008725 -0.001132 -0.020952 0.023911 5 C 0.003780 -0.710372 -0.008189 -0.072250 -0.050370 -0.467221 6 C 0.003857 0.088687 -0.037146 -0.027990 -0.004944 0.179846 7 H -0.003461 -0.100107 -0.003810 -0.029146 -0.001598 0.022246 8 H 0.000304 -0.020756 -0.012834 0.008096 -0.005303 -0.024071 9 C -0.075830 -0.080927 0.003828 0.002945 -0.004149 0.010984 10 C 0.408365 0.005505 0.001799 0.000801 0.001433 -0.008776 11 H -0.002711 0.001090 0.000046 0.000052 0.000138 -0.001922 12 H -0.004399 -0.001246 0.000278 -0.000034 0.000045 0.000135 13 H 0.351040 0.001724 0.000149 0.000110 0.000087 -0.000361 14 C 0.001724 7.246915 0.456056 0.464205 0.460805 -0.044983 15 H 0.000149 0.456056 0.401572 0.003230 -0.005677 -0.015979 16 H 0.000110 0.464205 0.003230 0.392572 -0.015654 0.001958 17 H 0.000087 0.460805 -0.005677 -0.015654 0.434487 -0.022429 18 O -0.000361 -0.044983 -0.015979 0.001958 -0.022429 9.019436 19 O -0.000056 -0.004737 0.002857 0.009592 -0.002123 -0.206480 20 H -0.000385 -0.009417 -0.002229 -0.001016 0.000940 0.037507 21 O 0.010221 0.003768 -0.000356 -0.000122 0.000427 -0.034843 22 H -0.007893 -0.009282 0.000990 0.000261 -0.001449 -0.009271 19 20 21 22 1 H -0.002733 0.000266 -0.009967 -0.023063 2 C 0.027389 0.001867 0.025242 0.038702 3 H 0.004172 0.000246 0.001289 0.003839 4 H -0.003879 0.000440 0.001280 0.003156 5 C -0.113531 0.021355 -0.016821 -0.053828 6 C -0.087561 0.017648 0.120754 -0.073026 7 H 0.007807 0.003619 -0.022734 0.032862 8 H -0.000675 0.001845 0.008951 -0.007828 9 C 0.007653 -0.005471 -0.255740 0.110283 10 C 0.005624 -0.002716 -0.088956 -0.002447 11 H 0.001516 0.000841 0.030652 -0.011777 12 H 0.000163 -0.000314 -0.016154 0.005453 13 H -0.000056 -0.000385 0.010221 -0.007893 14 C -0.004737 -0.009417 0.003768 -0.009282 15 H 0.002857 -0.002229 -0.000356 0.000990 16 H 0.009592 -0.001016 -0.000122 0.000261 17 H -0.002123 0.000940 0.000427 -0.001449 18 O -0.206480 0.037507 -0.034843 -0.009271 19 O 8.584190 0.162414 -0.000953 0.018132 20 H 0.162414 0.577151 0.017434 -0.014006 21 O -0.000953 0.017434 9.046225 -0.063353 22 H 0.018132 -0.014006 -0.063353 0.880759 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003243 0.010261 -0.000316 -0.010387 0.003464 0.002918 2 C 0.010261 0.038441 -0.000706 -0.012508 -0.020922 0.022556 3 H -0.000316 -0.000706 -0.000385 -0.001833 0.001991 0.002541 4 H -0.010387 -0.012508 -0.001833 0.023274 0.001231 -0.002406 5 C 0.003464 -0.020922 0.001991 0.001231 0.055218 0.001050 6 C 0.002918 0.022556 0.002541 -0.002406 0.001050 -0.063696 7 H -0.002604 -0.001871 -0.000336 0.001432 0.016423 0.001585 8 H 0.001131 0.003391 0.000402 -0.001069 -0.012340 0.011817 9 C -0.027856 -0.044012 -0.003901 0.020164 0.003881 -0.053495 10 C 0.005120 0.004672 -0.000200 -0.002516 -0.001790 0.045640 11 H -0.000402 -0.000399 0.000004 0.000060 0.000198 0.001840 12 H 0.000199 -0.000067 -0.000032 -0.000047 -0.000860 0.006078 13 H 0.000795 0.000958 -0.000070 -0.000154 0.000453 0.001230 14 C 0.004625 0.006921 0.000338 -0.011754 -0.027996 -0.004654 15 H 0.000967 -0.000529 0.000418 -0.001509 -0.002808 0.000185 16 H 0.000099 0.000066 -0.000093 0.000193 -0.001347 0.001936 17 H -0.001138 0.001330 -0.000293 0.001113 0.004906 -0.000248 18 O 0.000202 -0.000162 0.000144 0.000522 -0.005601 0.003108 19 O -0.000158 -0.000083 0.000014 0.000066 0.003282 0.000936 20 H -0.000793 -0.000574 -0.000011 0.000612 -0.001153 -0.001167 21 O 0.002032 0.005530 0.000493 -0.001206 -0.010497 0.007828 22 H 0.003553 -0.001680 -0.000202 -0.001947 -0.001556 0.029357 7 8 9 10 11 12 1 H -0.002604 0.001131 -0.027856 0.005120 -0.000402 0.000199 2 C -0.001871 0.003391 -0.044012 0.004672 -0.000399 -0.000067 3 H -0.000336 0.000402 -0.003901 -0.000200 0.000004 -0.000032 4 H 0.001432 -0.001069 0.020164 -0.002516 0.000060 -0.000047 5 C 0.016423 -0.012340 0.003881 -0.001790 0.000198 -0.000860 6 C 0.001585 0.011817 -0.053495 0.045640 0.001840 0.006078 7 H 0.005854 0.000920 0.048727 -0.003680 0.000126 0.000898 8 H 0.000920 0.014309 -0.041239 0.004924 0.000496 0.000656 9 C 0.048727 -0.041239 1.515593 -0.245749 0.013361 -0.024585 10 C -0.003680 0.004924 -0.245749 0.034750 -0.005271 0.007272 11 H 0.000126 0.000496 0.013361 -0.005271 0.023318 0.000452 12 H 0.000898 0.000656 -0.024585 0.007272 0.000452 0.000699 13 H -0.001328 0.000442 -0.037111 0.025748 -0.003095 0.002642 14 C -0.015764 0.006950 -0.022169 0.005551 -0.000153 0.000199 15 H -0.000062 -0.000740 -0.003641 0.000855 -0.000021 0.000010 16 H 0.001016 0.000946 -0.001512 0.000303 -0.000064 -0.000006 17 H -0.001901 0.000641 0.000933 -0.000165 -0.000004 0.000004 18 O 0.002150 -0.000328 -0.001033 0.000622 -0.000033 -0.000096 19 O -0.002487 0.000267 -0.003124 0.000223 -0.000101 -0.000004 20 H -0.001054 0.000102 0.008033 -0.001956 0.000282 0.000011 21 O -0.002173 0.002054 -0.117444 0.019374 0.002904 0.001463 22 H 0.002117 0.000995 -0.067593 0.007878 -0.000145 -0.000482 13 14 15 16 17 18 1 H 0.000795 0.004625 0.000967 0.000099 -0.001138 0.000202 2 C 0.000958 0.006921 -0.000529 0.000066 0.001330 -0.000162 3 H -0.000070 0.000338 0.000418 -0.000093 -0.000293 0.000144 4 H -0.000154 -0.011754 -0.001509 0.000193 0.001113 0.000522 5 C 0.000453 -0.027996 -0.002808 -0.001347 0.004906 -0.005601 6 C 0.001230 -0.004654 0.000185 0.001936 -0.000248 0.003108 7 H -0.001328 -0.015764 -0.000062 0.001016 -0.001901 0.002150 8 H 0.000442 0.006950 -0.000740 0.000946 0.000641 -0.000328 9 C -0.037111 -0.022169 -0.003641 -0.001512 0.000933 -0.001033 10 C 0.025748 0.005551 0.000855 0.000303 -0.000165 0.000622 11 H -0.003095 -0.000153 -0.000021 -0.000064 -0.000004 -0.000033 12 H 0.002642 0.000199 0.000010 -0.000006 0.000004 -0.000096 13 H 0.014438 0.000422 0.000065 0.000073 -0.000014 0.000088 14 C 0.000422 0.054615 0.005311 -0.004420 -0.000207 0.001173 15 H 0.000065 0.005311 0.000206 -0.002096 0.002604 0.000319 16 H 0.000073 -0.004420 -0.002096 0.000153 0.002407 -0.001071 17 H -0.000014 -0.000207 0.002604 0.002407 -0.010059 0.000417 18 O 0.000088 0.001173 0.000319 -0.001071 0.000417 0.000445 19 O 0.000061 -0.001037 -0.000140 0.000412 -0.000337 -0.000272 20 H -0.000304 -0.002038 -0.000118 0.000304 -0.000185 0.000816 21 O 0.000954 -0.000452 -0.000039 0.000172 -0.000119 -0.000478 22 H 0.001977 0.002542 -0.000080 0.000239 0.000187 -0.002837 19 20 21 22 1 H -0.000158 -0.000793 0.002032 0.003553 2 C -0.000083 -0.000574 0.005530 -0.001680 3 H 0.000014 -0.000011 0.000493 -0.000202 4 H 0.000066 0.000612 -0.001206 -0.001947 5 C 0.003282 -0.001153 -0.010497 -0.001556 6 C 0.000936 -0.001167 0.007828 0.029357 7 H -0.002487 -0.001054 -0.002173 0.002117 8 H 0.000267 0.000102 0.002054 0.000995 9 C -0.003124 0.008033 -0.117444 -0.067593 10 C 0.000223 -0.001956 0.019374 0.007878 11 H -0.000101 0.000282 0.002904 -0.000145 12 H -0.000004 0.000011 0.001463 -0.000482 13 H 0.000061 -0.000304 0.000954 0.001977 14 C -0.001037 -0.002038 -0.000452 0.002542 15 H -0.000140 -0.000118 -0.000039 -0.000080 16 H 0.000412 0.000304 0.000172 0.000239 17 H -0.000337 -0.000185 -0.000119 0.000187 18 O -0.000272 0.000816 -0.000478 -0.002837 19 O 0.002978 0.001176 -0.000034 0.000188 20 H 0.001176 -0.002426 0.002467 -0.000965 21 O -0.000034 0.002467 0.169746 0.021864 22 H 0.000188 -0.000965 0.021864 -0.015195 Mulliken charges and spin densities: 1 2 1 H 0.312046 -0.005045 2 C -1.374360 0.010615 3 H 0.262308 -0.002034 4 H 0.241046 0.001332 5 C 2.357922 0.005228 6 C -0.500328 0.014941 7 H 0.283010 0.047987 8 H 0.327390 -0.005271 9 C 0.469329 0.916229 10 C -1.089508 -0.098393 11 H 0.251193 0.033352 12 H 0.259449 -0.005593 13 H 0.317521 0.008271 14 C -1.507049 -0.001996 15 H 0.242322 -0.000842 16 H 0.256306 -0.002290 17 H 0.279461 -0.000128 18 O -0.597800 -0.001906 19 O -0.408780 0.001827 20 H 0.191979 0.001058 21 O -0.756246 0.104440 22 H 0.182787 -0.021783 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.558960 0.004868 5 C 2.357922 0.005228 6 C 0.110072 0.057657 9 C 0.469329 0.916229 10 C -0.261344 -0.062362 14 C -0.728960 -0.005256 18 O -0.597800 -0.001906 19 O -0.216800 0.002884 21 O -0.573459 0.082658 Electronic spatial extent (au): = 1330.9859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0033 Y= -1.8007 Z= -1.0545 Tot= 2.0867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9104 YY= -55.3533 ZZ= -56.1963 XY= 2.0232 XZ= -2.0498 YZ= -0.9028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7571 YY= 1.8000 ZZ= 0.9571 XY= 2.0232 XZ= -2.0498 YZ= -0.9028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2194 YYY= 14.6870 ZZZ= 4.3783 XYY= 1.3369 XXY= -7.4694 XXZ= -1.5118 XZZ= -2.6564 YZZ= 5.5151 YYZ= -2.7722 XYZ= -1.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.8658 YYYY= -398.5335 ZZZZ= -286.4114 XXXY= -7.0533 XXXZ= -2.3315 YYYX= 1.6322 YYYZ= 1.2740 ZZZX= 3.3782 ZZZY= -0.4360 XXYY= -264.1192 XXZZ= -224.3487 YYZZ= -115.7566 XXYZ= -4.3549 YYXZ= -4.0322 ZZXY= -0.7460 N-N= 5.145882997012D+02 E-N=-2.109386683649D+03 KE= 4.593109934554D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00034 1.50040 0.53538 0.50048 2 C(13) 0.00078 0.87845 0.31345 0.29302 3 H(1) -0.00003 -0.14717 -0.05251 -0.04909 4 H(1) 0.00006 0.24732 0.08825 0.08250 5 C(13) 0.01199 13.47365 4.80773 4.49433 6 C(13) -0.00435 -4.89552 -1.74684 -1.63297 7 H(1) 0.02115 94.54456 33.73585 31.53667 8 H(1) 0.00232 10.36026 3.69680 3.45581 9 C(13) 0.11272 126.72019 45.21691 42.26931 10 C(13) -0.01276 -14.34277 -5.11786 -4.78423 11 H(1) 0.02312 103.34744 36.87693 34.47299 12 H(1) 0.00326 14.56747 5.19803 4.85918 13 H(1) 0.00688 30.76305 10.97702 10.26145 14 C(13) -0.00102 -1.14481 -0.40850 -0.38187 15 H(1) 0.00002 0.08163 0.02913 0.02723 16 H(1) 0.00002 0.10298 0.03675 0.03435 17 H(1) -0.00011 -0.49375 -0.17618 -0.16470 18 O(17) -0.00038 0.23221 0.08286 0.07746 19 O(17) 0.00110 -0.66605 -0.23766 -0.22217 20 H(1) -0.00018 -0.80133 -0.28594 -0.26730 21 O(17) 0.01320 -8.00156 -2.85516 -2.66903 22 H(1) -0.00018 -0.81886 -0.29219 -0.27314 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005885 -0.007242 0.001357 2 Atom 0.009494 -0.007207 -0.002287 3 Atom 0.002462 0.000907 -0.003369 4 Atom 0.003175 -0.002377 -0.000797 5 Atom 0.021702 -0.012811 -0.008891 6 Atom 0.023012 -0.017367 -0.005644 7 Atom 0.002584 -0.007197 0.004613 8 Atom -0.002603 0.000809 0.001795 9 Atom -0.514886 0.096976 0.417909 10 Atom 0.016176 -0.012030 -0.004146 11 Atom 0.005820 -0.006391 0.000571 12 Atom 0.002796 -0.001077 -0.001719 13 Atom 0.018374 -0.008270 -0.010104 14 Atom 0.002971 -0.001895 -0.001076 15 Atom 0.002117 -0.000973 -0.001144 16 Atom 0.003334 -0.002250 -0.001084 17 Atom 0.002597 -0.001411 -0.001186 18 Atom 0.010662 -0.004877 -0.005785 19 Atom 0.010562 -0.005809 -0.004752 20 Atom 0.002201 0.001704 -0.003905 21 Atom -0.305501 0.133634 0.171867 22 Atom 0.018233 -0.004793 -0.013440 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005287 -0.010646 -0.003794 2 Atom 0.003848 0.001469 -0.001637 3 Atom 0.005276 -0.001528 -0.001115 4 Atom 0.001271 -0.002469 -0.000647 5 Atom -0.002765 -0.006496 0.001677 6 Atom 0.003966 0.024964 0.004776 7 Atom 0.000805 0.010313 -0.001821 8 Atom 0.010476 0.009651 0.009753 9 Atom 0.056353 -0.070232 -0.773396 10 Atom -0.002044 -0.014209 0.001933 11 Atom 0.000870 -0.009753 -0.001637 12 Atom -0.011157 -0.009138 0.006926 13 Atom -0.001136 0.000543 -0.000455 14 Atom 0.000599 0.001263 -0.000840 15 Atom 0.001964 0.001474 0.000551 16 Atom 0.000276 0.001800 -0.000221 17 Atom 0.000424 0.000390 -0.000116 18 Atom -0.004554 -0.003279 -0.000677 19 Atom -0.006468 -0.006055 0.000731 20 Atom -0.004870 0.002497 -0.001314 21 Atom -0.042097 0.029971 -0.497793 22 Atom -0.022258 -0.014419 0.006698 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -4.859 -1.734 -1.621 -0.3244 0.9458 0.0128 1 H(1) Bbb -0.0072 -3.837 -1.369 -1.280 0.5740 0.1861 0.7974 Bcc 0.0163 8.696 3.103 2.901 0.7518 0.2661 -0.6033 Baa -0.0086 -1.159 -0.413 -0.386 -0.2212 0.9307 0.2913 2 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 -0.0207 -0.3031 0.9527 Bcc 0.0104 1.400 0.500 0.467 0.9750 0.2047 0.0863 Baa -0.0038 -2.043 -0.729 -0.682 0.5206 -0.4026 0.7529 3 H(1) Bbb -0.0035 -1.878 -0.670 -0.626 -0.4135 0.6527 0.6349 Bcc 0.0073 3.921 1.399 1.308 0.7470 0.6418 -0.1733 Baa -0.0027 -1.424 -0.508 -0.475 -0.1582 0.9789 0.1297 4 H(1) Bbb -0.0020 -1.056 -0.377 -0.352 0.4411 -0.0474 0.8962 Bcc 0.0046 2.479 0.885 0.827 0.8834 0.1990 -0.4243 Baa -0.0134 -1.803 -0.643 -0.601 0.0134 0.9442 -0.3292 5 C(13) Bbb -0.0098 -1.321 -0.471 -0.441 0.2179 0.3185 0.9225 Bcc 0.0233 3.124 1.115 1.042 0.9759 -0.0841 -0.2014 Baa -0.0214 -2.875 -1.026 -0.959 -0.3811 -0.5242 0.7616 6 C(13) Bbb -0.0167 -2.235 -0.798 -0.746 -0.3427 0.8452 0.4102 Bcc 0.0381 5.110 1.823 1.705 0.8587 0.1046 0.5017 Baa -0.0088 -4.711 -1.681 -1.571 -0.4718 0.7500 0.4636 7 H(1) Bbb -0.0052 -2.755 -0.983 -0.919 0.5748 0.6603 -0.4833 Bcc 0.0140 7.466 2.664 2.490 0.6686 -0.0384 0.7426 Baa -0.0117 -6.261 -2.234 -2.088 0.8243 -0.5263 -0.2086 8 H(1) Bbb -0.0083 -4.416 -1.576 -1.473 -0.1921 -0.6066 0.7714 Bcc 0.0200 10.677 3.810 3.562 0.5325 0.5958 0.6011 Baa -0.5325 -71.450 -25.495 -23.833 0.0500 0.7728 0.6326 9 C(13) Bbb -0.5200 -69.783 -24.900 -23.277 0.9971 -0.0750 0.0128 Bcc 1.0525 141.233 50.396 47.110 -0.0574 -0.6302 0.7744 Baa -0.0127 -1.707 -0.609 -0.569 -0.1843 0.8481 -0.4968 10 C(13) Bbb -0.0110 -1.472 -0.525 -0.491 0.4255 0.5245 0.7375 Bcc 0.0237 3.179 1.134 1.060 0.8860 -0.0755 -0.4575 Baa -0.0075 -4.006 -1.430 -1.336 0.4382 0.6167 0.6540 11 H(1) Bbb -0.0059 -3.164 -1.129 -1.055 -0.4309 0.7826 -0.4493 Bcc 0.0134 7.170 2.559 2.392 0.7889 0.0849 -0.6087 Baa -0.0106 -5.642 -2.013 -1.882 0.7010 0.6889 0.1846 12 H(1) Bbb -0.0081 -4.299 -1.534 -1.434 0.2358 -0.4681 0.8516 Bcc 0.0186 9.941 3.547 3.316 0.6731 -0.5534 -0.4906 Baa -0.0102 -5.450 -1.945 -1.818 -0.0097 0.2227 0.9748 13 H(1) Bbb -0.0082 -4.386 -1.565 -1.463 0.0461 0.9739 -0.2221 Bcc 0.0184 9.835 3.509 3.281 0.9989 -0.0428 0.0197 Baa -0.0027 -0.359 -0.128 -0.120 -0.2132 0.7859 0.5804 14 C(13) Bbb -0.0007 -0.091 -0.032 -0.030 -0.1661 -0.6145 0.7712 Bcc 0.0034 0.450 0.161 0.150 0.9628 0.0680 0.2616 Baa -0.0020 -1.060 -0.378 -0.354 -0.5065 0.7746 0.3786 15 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.0894 -0.4840 0.8705 Bcc 0.0036 1.915 0.683 0.639 0.8576 0.4071 0.3144 Baa -0.0024 -1.276 -0.455 -0.426 -0.1630 0.9111 0.3785 16 H(1) Bbb -0.0016 -0.848 -0.302 -0.283 -0.2926 -0.4110 0.8634 Bcc 0.0040 2.124 0.758 0.708 0.9422 0.0299 0.3336 Baa -0.0015 -0.818 -0.292 -0.273 -0.1329 0.8849 0.4465 17 H(1) Bbb -0.0011 -0.611 -0.218 -0.204 -0.0411 -0.4550 0.8896 Bcc 0.0027 1.429 0.510 0.477 0.9903 0.0999 0.0968 Baa -0.0077 0.557 0.199 0.186 0.2858 0.6352 0.7175 18 O(17) Bbb -0.0047 0.340 0.121 0.113 0.0725 0.7323 -0.6771 Bcc 0.0124 -0.897 -0.320 -0.299 0.9555 -0.2456 -0.1632 Baa -0.0088 0.634 0.226 0.212 0.4096 0.7782 0.4762 19 O(17) Bbb -0.0059 0.425 0.152 0.142 0.0876 -0.5531 0.8285 Bcc 0.0146 -1.060 -0.378 -0.354 0.9081 -0.2976 -0.2947 Baa -0.0048 -2.584 -0.922 -0.862 -0.4029 -0.1175 0.9077 20 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.5692 0.7444 0.3491 Bcc 0.0075 3.991 1.424 1.331 0.7167 -0.6573 0.2330 Baa -0.3477 25.160 8.978 8.393 0.2343 0.7087 0.6655 21 O(17) Bbb -0.3059 22.134 7.898 7.383 0.9707 -0.1333 -0.1998 Bcc 0.6536 -47.294 -16.876 -15.776 0.0529 -0.6928 0.7192 Baa -0.0201 -10.709 -3.821 -3.572 0.5417 0.4896 0.6832 22 H(1) Bbb -0.0167 -8.903 -3.177 -2.970 0.1860 0.7229 -0.6655 Bcc 0.0368 19.612 6.998 6.542 0.8197 -0.4876 -0.3005 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.152182 7975,-1.0945824672,1.9261824522\C,-0.9738608865,-1.3357024868,1.253010 5472\H,-0.8634863546,-2.3749850457,0.9459329087\H,-1.915952354,-1.2288 72917,1.7886929109\C,-0.9624804537,-0.4443119592,0.0194756326\C,0.3745 307473,-0.5244985445,-0.7321423392\H,0.3035926384,0.1239998345,-1.6197 750668\H,0.4804530002,-1.5399382182,-1.1169906431\C,1.5973450974,-0.18 46383985,0.0616631965\C,2.9415612085,-0.5171829099,-0.471325906\H,3.22 64505452,0.147108388,-1.3002889252\H,2.9667177074,-1.5397984312,-0.846 4639581\H,3.699625292,-0.4106258779,0.3044600753\C,-2.1273295432,-0.76 56416748,-0.9025754764\H,-2.041071625,-1.7901564476,-1.2647303808\H,-2 .1415329235,-0.0955454026,-1.759452977\H,-3.0698064035,-0.6648572419,- 0.3656431843\O,-1.1391551287,0.8777590747,0.5924208838\O,-1.2128306635 ,1.8588396423,-0.4346015175\H,-0.3051373938,2.1859592432,-0.4746239622 \O,1.5820316178,0.9832922912,0.7821748055\H,0.6903426734,1.106539549,1 .132551924\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0372057\S2=0.75 4093\S2-1=0.\S2A=0.750013\RMSD=5.558e-09\RMSF=5.444e-06\Dipole=-0.0041 682,-0.7029699,-0.4240457\Quadrupole=-2.0045199,1.3234506,0.6810693,1. 5617787,-1.5229045,-0.6403388\PG=C01 [X(C6H13O3)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 6 days 12 hours 23 minutes 0.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 02:59:44 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-p058.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.1521827975,-1.0945824672,1.9261824522 C,0,-0.9738608865,-1.3357024868,1.2530105472 H,0,-0.8634863546,-2.3749850457,0.9459329087 H,0,-1.915952354,-1.228872917,1.7886929109 C,0,-0.9624804537,-0.4443119592,0.0194756326 C,0,0.3745307473,-0.5244985445,-0.7321423392 H,0,0.3035926384,0.1239998345,-1.6197750668 H,0,0.4804530002,-1.5399382182,-1.1169906431 C,0,1.5973450974,-0.1846383985,0.0616631965 C,0,2.9415612085,-0.5171829099,-0.471325906 H,0,3.2264505452,0.147108388,-1.3002889252 H,0,2.9667177074,-1.5397984312,-0.8464639581 H,0,3.699625292,-0.4106258779,0.3044600753 C,0,-2.1273295432,-0.7656416748,-0.9025754764 H,0,-2.041071625,-1.7901564476,-1.2647303808 H,0,-2.1415329235,-0.0955454026,-1.759452977 H,0,-3.0698064035,-0.6648572419,-0.3656431843 O,0,-1.1391551287,0.8777590747,0.5924208838 O,0,-1.2128306635,1.8588396423,-0.4346015175 H,0,-0.3051373938,2.1859592432,-0.4746239622 O,0,1.5820316178,0.9832922912,0.7821748055 H,0,0.6903426734,1.106539549,1.132551924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.089 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5219 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5359 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.52 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4517 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1016 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.497 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4838 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3724 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0998 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0879 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4222 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9657 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.966 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.998 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0791 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.4451 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6582 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.2419 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3469 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8739 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.2305 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 102.2751 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 111.0528 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 110.2817 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 109.7968 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9106 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.801 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.0869 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.6596 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.2573 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.6045 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 119.9119 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 117.5482 calculate D2E/DX2 analytically ! ! A21 A(10,9,21) 112.9191 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 111.7184 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 110.7904 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 110.6417 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.5418 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 107.2944 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 108.7103 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.852 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.953 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.1497 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.5587 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.6127 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.6596 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.4588 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 102.4104 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 108.0182 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.3285 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) -178.8343 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -61.6811 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.9279 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 61.9092 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) 179.0625 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.6759 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -57.4869 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 59.6664 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 178.759 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 65.0741 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -56.9509 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) 53.8233 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) -59.8616 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,9) 178.1134 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) -68.1243 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) 178.1908 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,9) 56.1658 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -62.5922 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) 177.3682 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 57.0075 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 62.7049 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -57.3348 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) -177.6954 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) -175.0653 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 64.895 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -55.4656 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) -177.4586 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) 63.405 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) -59.282 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 166.4566 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) -49.7563 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -70.4717 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) 73.3155 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 44.8576 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) -171.3553 calculate D2E/DX2 analytically ! ! D37 D(6,9,10,11) 72.996 calculate D2E/DX2 analytically ! ! D38 D(6,9,10,12) -46.8889 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,13) -167.532 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,11) -72.3444 calculate D2E/DX2 analytically ! ! D41 D(21,9,10,12) 167.7707 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,13) 47.1276 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) 36.7231 calculate D2E/DX2 analytically ! ! D44 D(10,9,21,22) -177.0552 calculate D2E/DX2 analytically ! ! D45 D(5,18,19,20) -96.44 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.152183 -1.094582 1.926182 2 6 0 -0.973861 -1.335702 1.253011 3 1 0 -0.863486 -2.374985 0.945933 4 1 0 -1.915952 -1.228873 1.788693 5 6 0 -0.962480 -0.444312 0.019476 6 6 0 0.374531 -0.524499 -0.732142 7 1 0 0.303593 0.124000 -1.619775 8 1 0 0.480453 -1.539938 -1.116991 9 6 0 1.597345 -0.184638 0.061663 10 6 0 2.941561 -0.517183 -0.471326 11 1 0 3.226451 0.147108 -1.300289 12 1 0 2.966718 -1.539798 -0.846464 13 1 0 3.699625 -0.410626 0.304460 14 6 0 -2.127330 -0.765642 -0.902575 15 1 0 -2.041072 -1.790156 -1.264730 16 1 0 -2.141533 -0.095545 -1.759453 17 1 0 -3.069806 -0.664857 -0.365643 18 8 0 -1.139155 0.877759 0.592421 19 8 0 -1.212831 1.858840 -0.434602 20 1 0 -0.305137 2.185959 -0.474624 21 8 0 1.582032 0.983292 0.782175 22 1 0 0.690343 1.106540 1.132552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089245 0.000000 3 H 1.762462 1.089306 0.000000 4 H 1.774210 1.088992 1.769605 0.000000 5 C 2.171397 1.521944 2.143740 2.157493 0.000000 6 C 2.769316 2.533188 2.787996 3.478084 1.535890 7 H 3.777101 3.466340 3.766943 4.286525 2.147804 8 H 3.139980 2.788126 2.599833 3.779222 2.138693 9 C 2.713905 3.058653 3.411047 4.051705 2.573309 10 C 3.956348 4.355897 4.465248 5.404593 3.935446 11 H 4.833950 5.134266 5.304154 6.154628 4.431557 12 H 4.196823 4.469632 4.310532 5.557085 4.169957 13 H 4.234880 4.857673 5.009210 5.865764 4.670929 14 C 3.465729 2.510381 2.757584 2.739012 1.519969 15 H 3.772751 2.772091 2.572113 3.107103 2.150312 16 H 4.305752 3.460691 3.761431 3.731576 2.162496 17 H 3.734924 2.731860 3.084253 2.508118 2.153550 18 O 2.577434 2.315840 3.283490 2.544087 1.451672 19 O 3.926955 3.620807 4.466899 3.869288 2.360798 20 H 4.068073 3.979198 4.809568 4.402091 2.755823 21 O 2.938336 3.483103 4.157572 4.259418 3.015677 22 H 2.486893 2.957808 3.817096 3.560540 2.525055 6 7 8 9 10 6 C 0.000000 7 H 1.101578 0.000000 8 H 1.091075 1.747215 0.000000 9 C 1.496966 2.143895 2.115067 0.000000 10 C 2.580257 2.947699 2.742255 1.483772 0.000000 11 H 2.984509 2.940358 3.228038 2.149175 1.099829 12 H 2.786276 3.233956 2.500939 2.129867 1.089543 13 H 3.484791 3.939739 3.695800 2.128286 1.089890 14 C 2.519227 2.686116 2.728743 3.891082 5.093266 15 H 2.778610 3.047540 2.538212 4.192265 5.203516 16 H 2.751353 2.458933 3.061673 4.159761 5.260693 17 H 3.466624 3.684422 3.732912 4.711210 6.014110 18 O 2.451946 2.746541 3.374978 2.983090 4.441809 19 O 2.878984 2.591109 3.858051 3.509867 4.786001 20 H 2.806216 2.435898 3.861619 3.086548 4.224694 21 O 2.454516 2.853446 3.344697 1.372382 2.381388 22 H 2.497420 2.947925 3.479704 1.906986 3.205758 11 12 13 14 15 11 H 0.000000 12 H 1.766090 0.000000 13 H 1.763571 1.771104 0.000000 14 C 5.445572 5.152842 5.961239 0.000000 15 H 5.612580 5.031459 6.109097 1.090058 0.000000 16 H 5.393047 5.386431 6.203075 1.087874 1.768205 17 H 6.416830 6.118524 6.807267 1.089365 1.770015 18 O 4.814012 4.977265 5.015641 2.431516 3.373461 19 O 4.835975 5.402684 5.461585 2.818370 3.832789 20 H 4.160619 4.972381 4.836047 3.495064 4.409902 21 O 2.782081 3.306933 2.579810 4.433567 5.000872 22 H 3.642947 4.012666 3.470347 3.947921 4.647412 16 17 18 19 20 16 H 0.000000 17 H 1.768760 0.000000 18 O 2.735579 2.650465 0.000000 19 O 2.537191 3.134033 1.422224 0.000000 20 H 3.198187 3.972710 1.882965 0.965669 0.000000 21 O 4.635590 5.066900 2.729835 3.171495 2.566585 22 H 4.222348 4.418275 1.921235 2.577595 2.176957 21 22 21 O 0.000000 22 H 0.965952 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.129915 -1.070288 1.937594 2 6 0 -0.951953 -1.328651 1.271294 3 1 0 -0.832092 -2.370643 0.977231 4 1 0 -1.892771 -1.224625 1.809760 5 6 0 -0.955219 -0.453322 0.026262 6 6 0 0.379277 -0.529428 -0.730234 7 1 0 0.297730 0.106692 -1.625877 8 1 0 0.494100 -1.548639 -1.102350 9 6 0 1.601921 -0.166612 0.053611 10 6 0 2.947200 -0.492120 -0.481035 11 1 0 3.221549 0.164241 -1.319813 12 1 0 2.981380 -1.519217 -0.842987 13 1 0 3.707476 -0.367626 0.289900 14 6 0 -2.120652 -0.798678 -0.886316 15 1 0 -2.025299 -1.826872 -1.235535 16 1 0 -2.145559 -0.139975 -1.751741 17 1 0 -3.061786 -0.700684 -0.346520 18 8 0 -1.143168 0.874193 0.582797 19 8 0 -1.231522 1.841006 -0.456524 20 1 0 -0.327469 2.176965 -0.504851 21 8 0 1.577570 1.010377 0.758975 22 1 0 0.686176 1.128928 1.111715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2964591 1.1724931 1.0152953 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6029809828 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.5882997012 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p058.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 = 0.7541 S= 0.5020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037205689 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.14229888D+03 **** Warning!!: The largest beta MO coefficient is 0.14333614D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.87D+01 1.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.54D+00 3.05D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.38D-01 7.76D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.94D-03 1.05D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.41D-05 6.98D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.28D-07 7.66D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.05D-09 5.59D-06. 46 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.41D-11 6.69D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.04D-13 5.15D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-14 8.41D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.62D-15 6.93D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-15 2.76D-09. 2 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.59D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 523 with 69 vectors. Isotropic polarizability for W= 0.000000 90.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32515 -19.31779 -19.27329 -10.36093 -10.33531 Alpha occ. eigenvalues -- -10.29516 -10.28504 -10.27932 -10.27766 -1.24647 Alpha occ. eigenvalues -- -1.15519 -1.03012 -0.90707 -0.86257 -0.80327 Alpha occ. eigenvalues -- -0.80141 -0.69467 -0.67661 -0.63411 -0.58675 Alpha occ. eigenvalues -- -0.58353 -0.57287 -0.54342 -0.52840 -0.50869 Alpha occ. eigenvalues -- -0.49252 -0.48459 -0.48004 -0.47768 -0.46764 Alpha occ. eigenvalues -- -0.45826 -0.44420 -0.43015 -0.42140 -0.38918 Alpha occ. eigenvalues -- -0.36852 -0.24159 Alpha virt. eigenvalues -- 0.02756 0.03383 0.03575 0.03975 0.05086 Alpha virt. eigenvalues -- 0.05327 0.05738 0.05882 0.05992 0.07409 Alpha virt. eigenvalues -- 0.07675 0.07884 0.08432 0.09744 0.10623 Alpha virt. eigenvalues -- 0.10840 0.11091 0.11452 0.11752 0.12510 Alpha virt. eigenvalues -- 0.12589 0.13149 0.13481 0.14085 0.14307 Alpha virt. eigenvalues -- 0.14574 0.15003 0.15331 0.15840 0.16430 Alpha virt. eigenvalues -- 0.17292 0.17477 0.17835 0.18225 0.18921 Alpha virt. eigenvalues -- 0.19195 0.20572 0.20898 0.20979 0.21378 Alpha virt. eigenvalues -- 0.22052 0.22335 0.23368 0.23843 0.24101 Alpha virt. eigenvalues -- 0.24248 0.24687 0.24735 0.26079 0.26516 Alpha virt. eigenvalues -- 0.26809 0.27245 0.27449 0.28438 0.28613 Alpha virt. eigenvalues -- 0.29245 0.29521 0.29705 0.30491 0.31408 Alpha virt. eigenvalues -- 0.31876 0.32641 0.32820 0.33014 0.33572 Alpha virt. eigenvalues -- 0.34210 0.34525 0.34872 0.35143 0.36361 Alpha virt. eigenvalues -- 0.36479 0.36616 0.37092 0.37295 0.37845 Alpha virt. eigenvalues -- 0.38056 0.38812 0.38931 0.39195 0.39797 Alpha virt. eigenvalues -- 0.40588 0.40932 0.41023 0.41417 0.41856 Alpha virt. eigenvalues -- 0.42962 0.43151 0.43893 0.44026 0.44556 Alpha virt. eigenvalues -- 0.45117 0.45684 0.46014 0.46386 0.47008 Alpha virt. eigenvalues -- 0.47222 0.47262 0.47748 0.48789 0.48975 Alpha virt. eigenvalues -- 0.49188 0.49589 0.49769 0.50227 0.50341 Alpha virt. eigenvalues -- 0.51249 0.51396 0.52004 0.52774 0.52862 Alpha virt. eigenvalues -- 0.53965 0.54286 0.54610 0.54971 0.55830 Alpha virt. eigenvalues -- 0.56563 0.57163 0.57445 0.57616 0.58554 Alpha virt. eigenvalues -- 0.59460 0.60384 0.60855 0.61000 0.62010 Alpha virt. eigenvalues -- 0.62165 0.62803 0.63110 0.63575 0.63907 Alpha virt. eigenvalues -- 0.64998 0.66289 0.67132 0.67484 0.68198 Alpha virt. eigenvalues -- 0.68759 0.69016 0.69844 0.70688 0.71189 Alpha virt. eigenvalues -- 0.71830 0.72974 0.73062 0.74052 0.74226 Alpha virt. eigenvalues -- 0.74452 0.75763 0.76627 0.77106 0.77348 Alpha virt. eigenvalues -- 0.77857 0.77899 0.78722 0.79974 0.80482 Alpha virt. eigenvalues -- 0.81111 0.81470 0.82575 0.83118 0.83497 Alpha virt. eigenvalues -- 0.83662 0.84351 0.85366 0.86231 0.86472 Alpha virt. eigenvalues -- 0.87388 0.88396 0.88714 0.89473 0.89606 Alpha virt. eigenvalues -- 0.90191 0.90994 0.91493 0.92032 0.93319 Alpha virt. eigenvalues -- 0.93794 0.94345 0.95309 0.95589 0.95713 Alpha virt. eigenvalues -- 0.96560 0.97282 0.97537 0.98290 0.98634 Alpha virt. eigenvalues -- 0.98997 0.99520 1.00388 1.00776 1.01768 Alpha virt. eigenvalues -- 1.01865 1.02535 1.03602 1.04230 1.04681 Alpha virt. eigenvalues -- 1.05578 1.06338 1.06657 1.07436 1.08094 Alpha virt. eigenvalues -- 1.08890 1.09456 1.09850 1.10265 1.10781 Alpha virt. eigenvalues -- 1.11718 1.11869 1.12316 1.13556 1.14239 Alpha virt. eigenvalues -- 1.14257 1.14832 1.14961 1.16316 1.17112 Alpha virt. eigenvalues -- 1.17956 1.18346 1.19223 1.19555 1.20493 Alpha virt. eigenvalues -- 1.21396 1.21786 1.22131 1.23317 1.23546 Alpha virt. eigenvalues -- 1.23712 1.24882 1.25752 1.26030 1.27204 Alpha virt. eigenvalues -- 1.28249 1.28601 1.29653 1.30172 1.30659 Alpha virt. eigenvalues -- 1.33138 1.33237 1.34306 1.35266 1.36018 Alpha virt. eigenvalues -- 1.36393 1.37210 1.37704 1.38223 1.38481 Alpha virt. eigenvalues -- 1.39447 1.41101 1.41125 1.41793 1.42691 Alpha virt. eigenvalues -- 1.43378 1.44101 1.44384 1.45042 1.46483 Alpha virt. eigenvalues -- 1.46765 1.47690 1.47922 1.48798 1.49294 Alpha virt. eigenvalues -- 1.49960 1.50584 1.51495 1.52060 1.52484 Alpha virt. eigenvalues -- 1.53261 1.54155 1.54577 1.55497 1.55862 Alpha virt. eigenvalues -- 1.56321 1.57273 1.57651 1.58514 1.59218 Alpha virt. eigenvalues -- 1.59815 1.60612 1.60952 1.61557 1.61860 Alpha virt. eigenvalues -- 1.63071 1.63229 1.63697 1.64806 1.65115 Alpha virt. eigenvalues -- 1.66185 1.66734 1.67031 1.67577 1.69316 Alpha virt. eigenvalues -- 1.69824 1.70340 1.71653 1.72646 1.73008 Alpha virt. eigenvalues -- 1.73383 1.73930 1.75181 1.76163 1.76260 Alpha virt. eigenvalues -- 1.76873 1.77308 1.78295 1.79574 1.80440 Alpha virt. eigenvalues -- 1.80916 1.81669 1.82796 1.83714 1.84034 Alpha virt. eigenvalues -- 1.84601 1.85397 1.86008 1.86391 1.88006 Alpha virt. eigenvalues -- 1.89083 1.89687 1.91069 1.92670 1.93056 Alpha virt. eigenvalues -- 1.94364 1.95489 1.96007 1.96441 1.97535 Alpha virt. eigenvalues -- 1.97903 2.00186 2.00796 2.00980 2.01729 Alpha virt. eigenvalues -- 2.02574 2.03446 2.03538 2.03981 2.06412 Alpha virt. eigenvalues -- 2.07499 2.08791 2.09457 2.10438 2.11110 Alpha virt. eigenvalues -- 2.12244 2.12533 2.13755 2.14423 2.15040 Alpha virt. eigenvalues -- 2.16040 2.17051 2.17985 2.19565 2.21375 Alpha virt. eigenvalues -- 2.21808 2.22857 2.23187 2.25014 2.26373 Alpha virt. eigenvalues -- 2.27620 2.28948 2.29648 2.29821 2.30713 Alpha virt. eigenvalues -- 2.32107 2.34663 2.35711 2.36772 2.37704 Alpha virt. eigenvalues -- 2.38460 2.39909 2.41098 2.42691 2.43341 Alpha virt. eigenvalues -- 2.44642 2.46743 2.47825 2.48459 2.50396 Alpha virt. eigenvalues -- 2.51530 2.53977 2.56128 2.57057 2.57512 Alpha virt. eigenvalues -- 2.58211 2.61259 2.62009 2.63263 2.67202 Alpha virt. eigenvalues -- 2.67962 2.69877 2.71055 2.71749 2.73504 Alpha virt. eigenvalues -- 2.75655 2.77726 2.81420 2.82452 2.83163 Alpha virt. eigenvalues -- 2.84817 2.87836 2.90496 2.91565 2.92921 Alpha virt. eigenvalues -- 2.94589 2.97042 2.98739 3.00204 3.01247 Alpha virt. eigenvalues -- 3.04888 3.06272 3.08175 3.09396 3.10754 Alpha virt. eigenvalues -- 3.13221 3.14328 3.16004 3.16899 3.19954 Alpha virt. eigenvalues -- 3.21787 3.23366 3.23893 3.26484 3.28866 Alpha virt. eigenvalues -- 3.30316 3.32300 3.33387 3.35086 3.36905 Alpha virt. eigenvalues -- 3.38385 3.40282 3.41180 3.41566 3.43758 Alpha virt. eigenvalues -- 3.44280 3.44627 3.45050 3.46645 3.48031 Alpha virt. eigenvalues -- 3.48670 3.50389 3.50712 3.51982 3.53780 Alpha virt. eigenvalues -- 3.55217 3.55876 3.57974 3.58172 3.59547 Alpha virt. eigenvalues -- 3.60183 3.60710 3.61646 3.62527 3.63848 Alpha virt. eigenvalues -- 3.64061 3.66964 3.67257 3.67610 3.70013 Alpha virt. eigenvalues -- 3.70729 3.71870 3.72651 3.73764 3.74089 Alpha virt. eigenvalues -- 3.74961 3.76815 3.77212 3.77459 3.79553 Alpha virt. eigenvalues -- 3.80460 3.81221 3.81989 3.82382 3.84919 Alpha virt. eigenvalues -- 3.86108 3.87371 3.88402 3.88923 3.90194 Alpha virt. eigenvalues -- 3.91626 3.93316 3.94244 3.94792 3.96149 Alpha virt. eigenvalues -- 3.97384 3.98885 3.99228 4.00163 4.02545 Alpha virt. eigenvalues -- 4.02782 4.03937 4.04995 4.06312 4.06619 Alpha virt. eigenvalues -- 4.08077 4.09756 4.10352 4.12897 4.13722 Alpha virt. eigenvalues -- 4.15137 4.16288 4.17104 4.18174 4.18873 Alpha virt. eigenvalues -- 4.20755 4.22200 4.23031 4.23398 4.24911 Alpha virt. eigenvalues -- 4.25929 4.27277 4.29051 4.31146 4.31913 Alpha virt. eigenvalues -- 4.33533 4.35904 4.36410 4.38661 4.38825 Alpha virt. eigenvalues -- 4.40091 4.43046 4.43112 4.44963 4.45392 Alpha virt. eigenvalues -- 4.47222 4.48073 4.49566 4.50804 4.53120 Alpha virt. eigenvalues -- 4.55081 4.55503 4.56657 4.57362 4.58677 Alpha virt. eigenvalues -- 4.59649 4.60655 4.61522 4.62449 4.64399 Alpha virt. eigenvalues -- 4.64726 4.66476 4.67041 4.68203 4.69526 Alpha virt. eigenvalues -- 4.71170 4.73028 4.75221 4.76788 4.77963 Alpha virt. eigenvalues -- 4.79691 4.80534 4.82287 4.82543 4.84539 Alpha virt. eigenvalues -- 4.86386 4.89131 4.89774 4.91998 4.93589 Alpha virt. eigenvalues -- 4.94577 4.95479 4.96910 4.99485 5.01824 Alpha virt. eigenvalues -- 5.03764 5.04511 5.05921 5.07235 5.09898 Alpha virt. eigenvalues -- 5.10390 5.12050 5.14338 5.15135 5.15254 Alpha virt. eigenvalues -- 5.16006 5.16752 5.18774 5.19915 5.21530 Alpha virt. eigenvalues -- 5.22540 5.24194 5.25802 5.26508 5.27657 Alpha virt. eigenvalues -- 5.28984 5.31752 5.32834 5.34026 5.35149 Alpha virt. eigenvalues -- 5.36363 5.38630 5.40690 5.42133 5.44076 Alpha virt. eigenvalues -- 5.46714 5.47104 5.48778 5.49668 5.50134 Alpha virt. eigenvalues -- 5.52777 5.55548 5.56849 5.57607 5.61126 Alpha virt. eigenvalues -- 5.61842 5.65822 5.69667 5.72118 5.77291 Alpha virt. eigenvalues -- 5.80359 5.82532 5.86459 5.87515 5.88833 Alpha virt. eigenvalues -- 5.91256 5.92202 5.94319 5.97267 5.99032 Alpha virt. eigenvalues -- 6.01365 6.02614 6.05693 6.06025 6.10781 Alpha virt. eigenvalues -- 6.15219 6.22698 6.32187 6.38183 6.42590 Alpha virt. eigenvalues -- 6.49190 6.50498 6.52230 6.54156 6.54768 Alpha virt. eigenvalues -- 6.59320 6.62021 6.64550 6.65348 6.67425 Alpha virt. eigenvalues -- 6.71354 6.72249 6.75199 6.79062 6.80138 Alpha virt. eigenvalues -- 6.86555 6.87761 6.96361 6.97432 6.99487 Alpha virt. eigenvalues -- 7.02126 7.04525 7.05710 7.10251 7.14917 Alpha virt. eigenvalues -- 7.15710 7.17009 7.22581 7.30066 7.32382 Alpha virt. eigenvalues -- 7.34843 7.40461 7.47689 7.50971 7.66778 Alpha virt. eigenvalues -- 7.75716 7.80102 7.84519 7.98350 8.21320 Alpha virt. eigenvalues -- 8.26440 8.43606 15.69321 15.72283 16.06940 Alpha virt. eigenvalues -- 16.44680 17.29649 17.67867 18.15130 18.96010 Alpha virt. eigenvalues -- 19.77910 Beta occ. eigenvalues -- -19.32516 -19.31772 -19.27008 -10.36067 -10.32421 Beta occ. eigenvalues -- -10.29552 -10.28496 -10.27933 -10.27822 -1.24633 Beta occ. eigenvalues -- -1.14470 -1.02988 -0.90286 -0.85277 -0.80251 Beta occ. eigenvalues -- -0.79963 -0.68740 -0.67176 -0.63076 -0.58449 Beta occ. eigenvalues -- -0.57472 -0.56754 -0.53820 -0.51821 -0.49730 Beta occ. eigenvalues -- -0.49085 -0.48341 -0.47904 -0.47594 -0.46230 Beta occ. eigenvalues -- -0.45348 -0.43471 -0.42790 -0.41064 -0.38834 Beta occ. eigenvalues -- -0.36705 Beta virt. eigenvalues -- 0.02625 0.03536 0.03794 0.03976 0.04655 Beta virt. eigenvalues -- 0.05476 0.05900 0.06055 0.06191 0.06308 Beta virt. eigenvalues -- 0.07764 0.07931 0.08252 0.08864 0.09951 Beta virt. eigenvalues -- 0.10889 0.11107 0.11256 0.11637 0.11961 Beta virt. eigenvalues -- 0.12647 0.12777 0.13467 0.13631 0.14290 Beta virt. eigenvalues -- 0.14605 0.14764 0.15270 0.15560 0.16097 Beta virt. eigenvalues -- 0.16555 0.17504 0.17797 0.17940 0.18408 Beta virt. eigenvalues -- 0.19197 0.19575 0.20762 0.21068 0.21199 Beta virt. eigenvalues -- 0.21525 0.22300 0.22514 0.23651 0.24028 Beta virt. eigenvalues -- 0.24277 0.24460 0.24915 0.25057 0.26293 Beta virt. eigenvalues -- 0.26676 0.27021 0.27445 0.27875 0.28704 Beta virt. eigenvalues -- 0.28743 0.29539 0.29775 0.30033 0.30781 Beta virt. eigenvalues -- 0.31709 0.32086 0.32819 0.33125 0.33235 Beta virt. eigenvalues -- 0.33772 0.34421 0.34679 0.34997 0.35518 Beta virt. eigenvalues -- 0.36416 0.36684 0.36776 0.37206 0.37475 Beta virt. eigenvalues -- 0.38048 0.38308 0.39004 0.39078 0.39363 Beta virt. eigenvalues -- 0.39939 0.40645 0.41092 0.41268 0.41585 Beta virt. eigenvalues -- 0.42386 0.43109 0.43470 0.43969 0.44123 Beta virt. eigenvalues -- 0.44825 0.45337 0.45947 0.46088 0.46447 Beta virt. eigenvalues -- 0.47164 0.47332 0.47449 0.47835 0.48851 Beta virt. eigenvalues -- 0.49190 0.49371 0.49770 0.49984 0.50331 Beta virt. eigenvalues -- 0.50409 0.51313 0.51531 0.52258 0.52889 Beta virt. eigenvalues -- 0.52934 0.54144 0.54403 0.54785 0.55084 Beta virt. eigenvalues -- 0.55892 0.56649 0.57138 0.57524 0.57716 Beta virt. eigenvalues -- 0.58622 0.59544 0.60519 0.60960 0.61179 Beta virt. eigenvalues -- 0.62063 0.62291 0.62852 0.63159 0.63583 Beta virt. eigenvalues -- 0.63978 0.65140 0.66348 0.67218 0.67525 Beta virt. eigenvalues -- 0.68370 0.68876 0.69122 0.70017 0.70766 Beta virt. eigenvalues -- 0.71150 0.71819 0.73021 0.73124 0.74141 Beta virt. eigenvalues -- 0.74268 0.74638 0.75796 0.76671 0.77123 Beta virt. eigenvalues -- 0.77409 0.77917 0.78057 0.78916 0.79972 Beta virt. eigenvalues -- 0.80768 0.81344 0.81546 0.82673 0.83086 Beta virt. eigenvalues -- 0.83541 0.83725 0.84412 0.85475 0.86290 Beta virt. eigenvalues -- 0.86462 0.87498 0.88511 0.88794 0.89542 Beta virt. eigenvalues -- 0.89735 0.90266 0.91020 0.91541 0.92088 Beta virt. eigenvalues -- 0.93374 0.93868 0.94422 0.95396 0.95682 Beta virt. eigenvalues -- 0.95869 0.96589 0.97340 0.97664 0.98521 Beta virt. eigenvalues -- 0.98684 0.99142 0.99548 1.00430 1.00776 Beta virt. eigenvalues -- 1.01899 1.01924 1.02558 1.03766 1.04337 Beta virt. eigenvalues -- 1.04784 1.05659 1.06380 1.06780 1.07503 Beta virt. eigenvalues -- 1.08109 1.08889 1.09503 1.09928 1.10245 Beta virt. eigenvalues -- 1.10845 1.11751 1.11928 1.12378 1.13635 Beta virt. eigenvalues -- 1.14283 1.14350 1.14889 1.15032 1.16390 Beta virt. eigenvalues -- 1.17198 1.17912 1.18418 1.19259 1.19638 Beta virt. eigenvalues -- 1.20503 1.21457 1.21811 1.22172 1.23368 Beta virt. eigenvalues -- 1.23609 1.23828 1.24860 1.25824 1.26112 Beta virt. eigenvalues -- 1.27363 1.28262 1.28706 1.29672 1.30262 Beta virt. eigenvalues -- 1.30682 1.33233 1.33351 1.34367 1.35308 Beta virt. eigenvalues -- 1.36031 1.36441 1.37272 1.37907 1.38241 Beta virt. eigenvalues -- 1.38599 1.39470 1.41135 1.41149 1.41889 Beta virt. eigenvalues -- 1.42760 1.43475 1.44134 1.44430 1.45329 Beta virt. eigenvalues -- 1.46568 1.46779 1.47717 1.48047 1.48936 Beta virt. eigenvalues -- 1.49375 1.50024 1.50631 1.51597 1.52127 Beta virt. eigenvalues -- 1.52562 1.53366 1.54241 1.54763 1.55608 Beta virt. eigenvalues -- 1.55987 1.56454 1.57380 1.57714 1.58612 Beta virt. eigenvalues -- 1.59506 1.59911 1.60668 1.61133 1.61652 Beta virt. eigenvalues -- 1.61965 1.63149 1.63363 1.63786 1.64886 Beta virt. eigenvalues -- 1.65273 1.66242 1.66863 1.67079 1.67633 Beta virt. eigenvalues -- 1.69418 1.70115 1.70410 1.72085 1.72804 Beta virt. eigenvalues -- 1.73135 1.73876 1.74026 1.75459 1.76178 Beta virt. eigenvalues -- 1.76323 1.76904 1.77533 1.78330 1.79617 Beta virt. eigenvalues -- 1.80478 1.81014 1.81904 1.82936 1.83916 Beta virt. eigenvalues -- 1.84198 1.84692 1.85487 1.86139 1.86558 Beta virt. eigenvalues -- 1.88096 1.89297 1.89770 1.91133 1.92805 Beta virt. eigenvalues -- 1.93151 1.94408 1.95639 1.96077 1.96588 Beta virt. eigenvalues -- 1.97605 1.97988 2.00297 2.00975 2.01148 Beta virt. eigenvalues -- 2.01895 2.02665 2.03561 2.03659 2.04081 Beta virt. eigenvalues -- 2.06646 2.07598 2.08899 2.09556 2.10496 Beta virt. eigenvalues -- 2.11195 2.12352 2.12679 2.13850 2.14468 Beta virt. eigenvalues -- 2.15101 2.16108 2.17130 2.18159 2.19793 Beta virt. eigenvalues -- 2.21520 2.22146 2.22936 2.23229 2.25077 Beta virt. eigenvalues -- 2.26400 2.27685 2.29088 2.29788 2.29946 Beta virt. eigenvalues -- 2.30769 2.32270 2.34753 2.35935 2.37077 Beta virt. eigenvalues -- 2.37885 2.38530 2.39994 2.41293 2.42789 Beta virt. eigenvalues -- 2.43589 2.44752 2.46885 2.48423 2.48701 Beta virt. eigenvalues -- 2.50600 2.51632 2.54262 2.56289 2.57221 Beta virt. eigenvalues -- 2.57741 2.58280 2.61593 2.62197 2.63414 Beta virt. eigenvalues -- 2.67423 2.68291 2.70072 2.71172 2.71890 Beta virt. eigenvalues -- 2.73646 2.75738 2.77984 2.81629 2.82851 Beta virt. eigenvalues -- 2.83454 2.84929 2.87926 2.90772 2.92037 Beta virt. eigenvalues -- 2.93194 2.94953 2.97266 2.98985 3.00447 Beta virt. eigenvalues -- 3.01397 3.05111 3.06427 3.08359 3.09580 Beta virt. eigenvalues -- 3.11357 3.13946 3.15065 3.16262 3.17871 Beta virt. eigenvalues -- 3.20285 3.22200 3.23755 3.24304 3.26671 Beta virt. eigenvalues -- 3.29155 3.30544 3.32542 3.33548 3.35493 Beta virt. eigenvalues -- 3.37391 3.39128 3.40516 3.41299 3.41803 Beta virt. eigenvalues -- 3.43871 3.44711 3.44969 3.45451 3.46931 Beta virt. eigenvalues -- 3.48277 3.49245 3.50686 3.51206 3.52197 Beta virt. eigenvalues -- 3.54183 3.55640 3.56212 3.58141 3.58402 Beta virt. eigenvalues -- 3.59967 3.60398 3.61062 3.61928 3.62828 Beta virt. eigenvalues -- 3.63995 3.64308 3.67283 3.67647 3.68020 Beta virt. eigenvalues -- 3.70513 3.71077 3.72717 3.73144 3.74000 Beta virt. eigenvalues -- 3.74358 3.76289 3.77057 3.77699 3.77884 Beta virt. eigenvalues -- 3.79986 3.80765 3.81999 3.82439 3.82836 Beta virt. eigenvalues -- 3.85514 3.86373 3.87649 3.88650 3.89251 Beta virt. eigenvalues -- 3.90649 3.92281 3.93689 3.94400 3.95269 Beta virt. eigenvalues -- 3.96606 3.97657 3.99185 3.99724 4.00428 Beta virt. eigenvalues -- 4.03102 4.03243 4.04271 4.05301 4.06504 Beta virt. eigenvalues -- 4.06971 4.08398 4.10221 4.10520 4.13321 Beta virt. eigenvalues -- 4.14209 4.15422 4.16535 4.17284 4.18591 Beta virt. eigenvalues -- 4.19127 4.21035 4.22411 4.23271 4.23733 Beta virt. eigenvalues -- 4.25098 4.26195 4.27744 4.29237 4.31573 Beta virt. eigenvalues -- 4.32200 4.33819 4.36123 4.36752 4.38914 Beta virt. eigenvalues -- 4.39086 4.40574 4.43243 4.43342 4.45235 Beta virt. eigenvalues -- 4.45616 4.47500 4.48302 4.49842 4.51160 Beta virt. eigenvalues -- 4.53485 4.55524 4.55731 4.56945 4.57664 Beta virt. eigenvalues -- 4.58837 4.59823 4.60838 4.61718 4.62714 Beta virt. eigenvalues -- 4.64578 4.65081 4.66691 4.67305 4.68326 Beta virt. eigenvalues -- 4.69842 4.71342 4.73186 4.75565 4.76996 Beta virt. eigenvalues -- 4.78123 4.80010 4.80717 4.82537 4.82649 Beta virt. eigenvalues -- 4.84747 4.86663 4.89253 4.89895 4.92214 Beta virt. eigenvalues -- 4.93856 4.94738 4.95608 4.97056 4.99741 Beta virt. eigenvalues -- 5.02057 5.04028 5.04655 5.06136 5.07479 Beta virt. eigenvalues -- 5.10055 5.10517 5.12232 5.14485 5.15205 Beta virt. eigenvalues -- 5.15521 5.16230 5.16914 5.19053 5.20076 Beta virt. eigenvalues -- 5.21740 5.22802 5.24322 5.26001 5.26738 Beta virt. eigenvalues -- 5.28116 5.29202 5.31926 5.33057 5.34143 Beta virt. eigenvalues -- 5.35264 5.36532 5.38880 5.40953 5.42345 Beta virt. eigenvalues -- 5.44338 5.46813 5.47306 5.48926 5.49786 Beta virt. eigenvalues -- 5.50342 5.52934 5.55727 5.57080 5.57873 Beta virt. eigenvalues -- 5.61321 5.61965 5.65906 5.69813 5.72359 Beta virt. eigenvalues -- 5.77574 5.80545 5.82710 5.86651 5.87633 Beta virt. eigenvalues -- 5.89047 5.91423 5.92278 5.94522 5.97411 Beta virt. eigenvalues -- 5.99110 6.01829 6.02911 6.05762 6.06114 Beta virt. eigenvalues -- 6.10833 6.15244 6.22760 6.32319 6.38618 Beta virt. eigenvalues -- 6.42774 6.49286 6.50570 6.52353 6.54212 Beta virt. eigenvalues -- 6.54887 6.59353 6.62058 6.64585 6.65821 Beta virt. eigenvalues -- 6.67788 6.71635 6.72273 6.75373 6.79097 Beta virt. eigenvalues -- 6.80763 6.86633 6.87913 6.96471 6.97513 Beta virt. eigenvalues -- 6.99682 7.02512 7.04782 7.05771 7.10460 Beta virt. eigenvalues -- 7.15405 7.16022 7.17432 7.22734 7.30809 Beta virt. eigenvalues -- 7.32583 7.35022 7.41238 7.47897 7.50993 Beta virt. eigenvalues -- 7.66871 7.75968 7.80129 7.84554 7.98630 Beta virt. eigenvalues -- 8.21654 8.26454 8.43616 15.69371 15.72826 Beta virt. eigenvalues -- 16.07395 16.45830 17.29654 17.67961 18.15133 Beta virt. eigenvalues -- 18.96118 19.78125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.447810 0.384672 -0.008158 -0.037532 -0.040690 -0.019172 2 C 0.384672 7.046919 0.491044 0.491359 -0.916440 -0.099411 3 H -0.008158 0.491044 0.390119 -0.004871 -0.104415 -0.008590 4 H -0.037532 0.491359 -0.004871 0.473214 -0.118822 0.014955 5 C -0.040690 -0.916440 -0.104415 -0.118822 6.846928 -0.599950 6 C -0.019172 -0.099411 -0.008590 0.014955 -0.599950 6.586306 7 H -0.001030 0.040561 0.008759 0.004384 -0.160102 0.490190 8 H -0.000261 0.030533 -0.002293 0.003191 -0.015382 0.269399 9 C -0.063372 -0.064860 -0.013305 0.023831 0.235256 -0.275055 10 C 0.004964 -0.015184 0.001159 -0.004713 -0.007630 -0.008911 11 H 0.000840 0.002892 -0.000170 0.000124 -0.007601 -0.017727 12 H -0.001440 0.001600 0.000881 -0.000015 -0.001628 -0.011833 13 H 0.001276 -0.002290 -0.000498 -0.000550 0.003780 0.003857 14 C 0.029151 -0.168471 -0.020861 -0.079700 -0.710372 0.088688 15 H 0.002745 -0.019589 -0.001337 -0.008725 -0.008189 -0.037146 16 H 0.001243 0.007988 -0.002015 -0.001132 -0.072250 -0.027990 17 H -0.000353 -0.043322 0.000500 -0.020952 -0.050370 -0.004944 18 O 0.022757 0.113158 0.002197 0.023911 -0.467221 0.179846 19 O -0.002733 0.027389 0.004172 -0.003879 -0.113531 -0.087561 20 H 0.000266 0.001867 0.000246 0.000440 0.021355 0.017648 21 O -0.009967 0.025242 0.001289 0.001280 -0.016821 0.120754 22 H -0.023063 0.038702 0.003839 0.003156 -0.053828 -0.073026 7 8 9 10 11 12 1 H -0.001030 -0.000261 -0.063372 0.004964 0.000840 -0.001440 2 C 0.040561 0.030533 -0.064860 -0.015184 0.002892 0.001600 3 H 0.008759 -0.002293 -0.013305 0.001159 -0.000170 0.000881 4 H 0.004384 0.003191 0.023831 -0.004713 0.000124 -0.000015 5 C -0.160102 -0.015382 0.235256 -0.007630 -0.007601 -0.001628 6 C 0.490190 0.269399 -0.275055 -0.008911 -0.017727 -0.011833 7 H 0.629676 -0.055062 -0.103447 -0.031528 -0.012678 0.001589 8 H -0.055062 0.537551 -0.046223 -0.001114 0.010322 -0.005781 9 C -0.103447 -0.046223 6.855214 -0.667821 -0.044363 -0.018759 10 C -0.031528 -0.001114 -0.667821 6.677630 0.390231 0.431792 11 H -0.012678 0.010322 -0.044363 0.390231 0.420078 -0.011068 12 H 0.001589 -0.005781 -0.018759 0.431792 -0.011068 0.371288 13 H -0.003461 0.000304 -0.075830 0.408365 -0.002711 -0.004399 14 C -0.100107 -0.020756 -0.080927 0.005505 0.001090 -0.001246 15 H -0.003810 -0.012834 0.003828 0.001799 0.000046 0.000278 16 H -0.029146 0.008096 0.002945 0.000801 0.000052 -0.000034 17 H -0.001598 -0.005303 -0.004149 0.001433 0.000138 0.000045 18 O 0.022246 -0.024071 0.010984 -0.008776 -0.001922 0.000135 19 O 0.007807 -0.000675 0.007653 0.005624 0.001516 0.000163 20 H 0.003619 0.001845 -0.005471 -0.002716 0.000841 -0.000314 21 O -0.022734 0.008951 -0.255740 -0.088956 0.030652 -0.016154 22 H 0.032862 -0.007828 0.110283 -0.002447 -0.011777 0.005453 13 14 15 16 17 18 1 H 0.001276 0.029151 0.002745 0.001243 -0.000353 0.022757 2 C -0.002290 -0.168471 -0.019589 0.007988 -0.043322 0.113158 3 H -0.000498 -0.020861 -0.001337 -0.002015 0.000500 0.002197 4 H -0.000550 -0.079700 -0.008725 -0.001132 -0.020952 0.023911 5 C 0.003780 -0.710372 -0.008189 -0.072250 -0.050370 -0.467221 6 C 0.003857 0.088688 -0.037146 -0.027990 -0.004944 0.179846 7 H -0.003461 -0.100107 -0.003810 -0.029146 -0.001598 0.022246 8 H 0.000304 -0.020756 -0.012834 0.008096 -0.005303 -0.024071 9 C -0.075830 -0.080927 0.003828 0.002945 -0.004149 0.010984 10 C 0.408365 0.005505 0.001799 0.000801 0.001433 -0.008776 11 H -0.002711 0.001090 0.000046 0.000052 0.000138 -0.001922 12 H -0.004399 -0.001246 0.000278 -0.000034 0.000045 0.000135 13 H 0.351040 0.001724 0.000149 0.000110 0.000087 -0.000361 14 C 0.001724 7.246913 0.456056 0.464205 0.460805 -0.044983 15 H 0.000149 0.456056 0.401572 0.003230 -0.005677 -0.015979 16 H 0.000110 0.464205 0.003230 0.392572 -0.015654 0.001958 17 H 0.000087 0.460805 -0.005677 -0.015654 0.434488 -0.022429 18 O -0.000361 -0.044983 -0.015979 0.001958 -0.022429 9.019436 19 O -0.000056 -0.004737 0.002857 0.009592 -0.002123 -0.206479 20 H -0.000385 -0.009417 -0.002229 -0.001016 0.000940 0.037507 21 O 0.010221 0.003768 -0.000356 -0.000122 0.000427 -0.034843 22 H -0.007893 -0.009282 0.000990 0.000261 -0.001449 -0.009271 19 20 21 22 1 H -0.002733 0.000266 -0.009967 -0.023063 2 C 0.027389 0.001867 0.025242 0.038702 3 H 0.004172 0.000246 0.001289 0.003839 4 H -0.003879 0.000440 0.001280 0.003156 5 C -0.113531 0.021355 -0.016821 -0.053828 6 C -0.087561 0.017648 0.120754 -0.073026 7 H 0.007807 0.003619 -0.022734 0.032862 8 H -0.000675 0.001845 0.008951 -0.007828 9 C 0.007653 -0.005471 -0.255740 0.110283 10 C 0.005624 -0.002716 -0.088956 -0.002447 11 H 0.001516 0.000841 0.030652 -0.011777 12 H 0.000163 -0.000314 -0.016154 0.005453 13 H -0.000056 -0.000385 0.010221 -0.007893 14 C -0.004737 -0.009417 0.003768 -0.009282 15 H 0.002857 -0.002229 -0.000356 0.000990 16 H 0.009592 -0.001016 -0.000122 0.000261 17 H -0.002123 0.000940 0.000427 -0.001449 18 O -0.206479 0.037507 -0.034843 -0.009271 19 O 8.584190 0.162414 -0.000953 0.018132 20 H 0.162414 0.577151 0.017434 -0.014006 21 O -0.000953 0.017434 9.046225 -0.063353 22 H 0.018132 -0.014006 -0.063353 0.880758 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003243 0.010261 -0.000316 -0.010387 0.003464 0.002918 2 C 0.010261 0.038441 -0.000706 -0.012508 -0.020922 0.022556 3 H -0.000316 -0.000706 -0.000385 -0.001832 0.001991 0.002541 4 H -0.010387 -0.012508 -0.001832 0.023274 0.001231 -0.002406 5 C 0.003464 -0.020922 0.001991 0.001231 0.055218 0.001050 6 C 0.002918 0.022556 0.002541 -0.002406 0.001050 -0.063696 7 H -0.002604 -0.001871 -0.000336 0.001432 0.016423 0.001585 8 H 0.001131 0.003391 0.000402 -0.001069 -0.012340 0.011818 9 C -0.027856 -0.044012 -0.003901 0.020164 0.003881 -0.053495 10 C 0.005120 0.004672 -0.000200 -0.002516 -0.001790 0.045640 11 H -0.000402 -0.000399 0.000004 0.000060 0.000198 0.001840 12 H 0.000199 -0.000067 -0.000032 -0.000047 -0.000860 0.006078 13 H 0.000795 0.000958 -0.000070 -0.000154 0.000453 0.001230 14 C 0.004625 0.006921 0.000338 -0.011754 -0.027996 -0.004654 15 H 0.000967 -0.000529 0.000418 -0.001509 -0.002808 0.000185 16 H 0.000099 0.000066 -0.000093 0.000193 -0.001347 0.001936 17 H -0.001138 0.001330 -0.000293 0.001113 0.004906 -0.000248 18 O 0.000202 -0.000162 0.000144 0.000522 -0.005601 0.003108 19 O -0.000158 -0.000083 0.000014 0.000066 0.003282 0.000936 20 H -0.000793 -0.000574 -0.000011 0.000612 -0.001153 -0.001167 21 O 0.002032 0.005530 0.000493 -0.001206 -0.010497 0.007828 22 H 0.003553 -0.001680 -0.000202 -0.001947 -0.001556 0.029357 7 8 9 10 11 12 1 H -0.002604 0.001131 -0.027856 0.005120 -0.000402 0.000199 2 C -0.001871 0.003391 -0.044012 0.004672 -0.000399 -0.000067 3 H -0.000336 0.000402 -0.003901 -0.000200 0.000004 -0.000032 4 H 0.001432 -0.001069 0.020164 -0.002516 0.000060 -0.000047 5 C 0.016423 -0.012340 0.003881 -0.001790 0.000198 -0.000860 6 C 0.001585 0.011818 -0.053495 0.045640 0.001840 0.006078 7 H 0.005855 0.000920 0.048727 -0.003680 0.000126 0.000898 8 H 0.000920 0.014309 -0.041239 0.004924 0.000496 0.000656 9 C 0.048727 -0.041239 1.515593 -0.245749 0.013361 -0.024585 10 C -0.003680 0.004924 -0.245749 0.034750 -0.005271 0.007272 11 H 0.000126 0.000496 0.013361 -0.005271 0.023318 0.000452 12 H 0.000898 0.000656 -0.024585 0.007272 0.000452 0.000699 13 H -0.001328 0.000442 -0.037111 0.025748 -0.003095 0.002642 14 C -0.015764 0.006950 -0.022169 0.005551 -0.000153 0.000199 15 H -0.000062 -0.000740 -0.003641 0.000855 -0.000021 0.000010 16 H 0.001016 0.000946 -0.001512 0.000303 -0.000064 -0.000006 17 H -0.001901 0.000641 0.000933 -0.000165 -0.000004 0.000004 18 O 0.002150 -0.000328 -0.001033 0.000622 -0.000033 -0.000096 19 O -0.002487 0.000267 -0.003124 0.000223 -0.000101 -0.000004 20 H -0.001054 0.000102 0.008033 -0.001956 0.000282 0.000011 21 O -0.002173 0.002054 -0.117444 0.019374 0.002904 0.001463 22 H 0.002117 0.000995 -0.067593 0.007878 -0.000145 -0.000482 13 14 15 16 17 18 1 H 0.000795 0.004625 0.000967 0.000099 -0.001138 0.000202 2 C 0.000958 0.006921 -0.000529 0.000066 0.001330 -0.000162 3 H -0.000070 0.000338 0.000418 -0.000093 -0.000293 0.000144 4 H -0.000154 -0.011754 -0.001509 0.000193 0.001113 0.000522 5 C 0.000453 -0.027996 -0.002808 -0.001347 0.004906 -0.005601 6 C 0.001230 -0.004654 0.000185 0.001936 -0.000248 0.003108 7 H -0.001328 -0.015764 -0.000062 0.001016 -0.001901 0.002150 8 H 0.000442 0.006950 -0.000740 0.000946 0.000641 -0.000328 9 C -0.037111 -0.022169 -0.003641 -0.001512 0.000933 -0.001033 10 C 0.025748 0.005551 0.000855 0.000303 -0.000165 0.000622 11 H -0.003095 -0.000153 -0.000021 -0.000064 -0.000004 -0.000033 12 H 0.002642 0.000199 0.000010 -0.000006 0.000004 -0.000096 13 H 0.014438 0.000422 0.000065 0.000073 -0.000014 0.000088 14 C 0.000422 0.054615 0.005311 -0.004420 -0.000207 0.001173 15 H 0.000065 0.005311 0.000206 -0.002096 0.002604 0.000319 16 H 0.000073 -0.004420 -0.002096 0.000153 0.002407 -0.001071 17 H -0.000014 -0.000207 0.002604 0.002407 -0.010060 0.000417 18 O 0.000088 0.001173 0.000319 -0.001071 0.000417 0.000445 19 O 0.000061 -0.001037 -0.000140 0.000412 -0.000337 -0.000272 20 H -0.000304 -0.002038 -0.000118 0.000304 -0.000185 0.000816 21 O 0.000954 -0.000452 -0.000039 0.000172 -0.000119 -0.000478 22 H 0.001977 0.002542 -0.000080 0.000239 0.000187 -0.002837 19 20 21 22 1 H -0.000158 -0.000793 0.002032 0.003553 2 C -0.000083 -0.000574 0.005530 -0.001680 3 H 0.000014 -0.000011 0.000493 -0.000202 4 H 0.000066 0.000612 -0.001206 -0.001947 5 C 0.003282 -0.001153 -0.010497 -0.001556 6 C 0.000936 -0.001167 0.007828 0.029357 7 H -0.002487 -0.001054 -0.002173 0.002117 8 H 0.000267 0.000102 0.002054 0.000995 9 C -0.003124 0.008033 -0.117444 -0.067593 10 C 0.000223 -0.001956 0.019374 0.007878 11 H -0.000101 0.000282 0.002904 -0.000145 12 H -0.000004 0.000011 0.001463 -0.000482 13 H 0.000061 -0.000304 0.000954 0.001977 14 C -0.001037 -0.002038 -0.000452 0.002542 15 H -0.000140 -0.000118 -0.000039 -0.000080 16 H 0.000412 0.000304 0.000172 0.000239 17 H -0.000337 -0.000185 -0.000119 0.000187 18 O -0.000272 0.000816 -0.000478 -0.002837 19 O 0.002978 0.001176 -0.000034 0.000188 20 H 0.001176 -0.002426 0.002467 -0.000965 21 O -0.000034 0.002467 0.169746 0.021864 22 H 0.000188 -0.000965 0.021864 -0.015195 Mulliken charges and spin densities: 1 2 1 H 0.312046 -0.005045 2 C -1.374360 0.010615 3 H 0.262308 -0.002034 4 H 0.241046 0.001332 5 C 2.357922 0.005228 6 C -0.500329 0.014940 7 H 0.283010 0.047987 8 H 0.327390 -0.005271 9 C 0.469329 0.916229 10 C -1.089507 -0.098393 11 H 0.251193 0.033352 12 H 0.259449 -0.005593 13 H 0.317521 0.008271 14 C -1.507048 -0.001996 15 H 0.242322 -0.000842 16 H 0.256306 -0.002290 17 H 0.279461 -0.000128 18 O -0.597800 -0.001906 19 O -0.408780 0.001827 20 H 0.191980 0.001058 21 O -0.756246 0.104440 22 H 0.182787 -0.021783 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.558960 0.004868 5 C 2.357922 0.005228 6 C 0.110071 0.057656 9 C 0.469329 0.916229 10 C -0.261343 -0.062362 14 C -0.728960 -0.005256 18 O -0.597800 -0.001906 19 O -0.216800 0.002884 21 O -0.573459 0.082658 APT charges: 1 1 H 0.011503 2 C -0.020702 3 H 0.006747 4 H 0.003355 5 C 0.466420 6 C -0.003560 7 H -0.051850 8 H 0.007619 9 C 0.330494 10 C 0.067155 11 H -0.051521 12 H 0.004544 13 H -0.005874 14 C -0.028595 15 H 0.005165 16 H 0.014961 17 H -0.005116 18 O -0.381222 19 O -0.288935 20 H 0.246689 21 O -0.664625 22 H 0.337348 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.000904 5 C 0.466420 6 C -0.047792 9 C 0.330494 10 C 0.014304 14 C -0.013585 18 O -0.381222 19 O -0.042245 21 O -0.327277 Electronic spatial extent (au): = 1330.9859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0033 Y= -1.8007 Z= -1.0545 Tot= 2.0867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9104 YY= -55.3533 ZZ= -56.1963 XY= 2.0232 XZ= -2.0498 YZ= -0.9028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7571 YY= 1.8000 ZZ= 0.9571 XY= 2.0232 XZ= -2.0498 YZ= -0.9028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2194 YYY= 14.6870 ZZZ= 4.3783 XYY= 1.3369 XXY= -7.4694 XXZ= -1.5118 XZZ= -2.6564 YZZ= 5.5151 YYZ= -2.7722 XYZ= -1.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.8659 YYYY= -398.5335 ZZZZ= -286.4114 XXXY= -7.0533 XXXZ= -2.3315 YYYX= 1.6322 YYYZ= 1.2740 ZZZX= 3.3782 ZZZY= -0.4360 XXYY= -264.1192 XXZZ= -224.3487 YYZZ= -115.7566 XXYZ= -4.3549 YYXZ= -4.0322 ZZXY= -0.7460 N-N= 5.145882997012D+02 E-N=-2.109386686634D+03 KE= 4.593109958514D+02 Exact polarizability: 98.800 1.078 88.698 -0.548 -1.992 83.776 Approx polarizability: 93.767 -0.073 97.624 -0.416 -1.931 93.914 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00034 1.50043 0.53539 0.50049 2 C(13) 0.00078 0.87842 0.31344 0.29301 3 H(1) -0.00003 -0.14716 -0.05251 -0.04909 4 H(1) 0.00006 0.24734 0.08826 0.08250 5 C(13) 0.01199 13.47373 4.80776 4.49435 6 C(13) -0.00435 -4.89562 -1.74688 -1.63300 7 H(1) 0.02115 94.54460 33.73586 31.53668 8 H(1) 0.00232 10.36031 3.69682 3.45583 9 C(13) 0.11272 126.72016 45.21690 42.26930 10 C(13) -0.01276 -14.34274 -5.11785 -4.78422 11 H(1) 0.02312 103.34745 36.87694 34.47300 12 H(1) 0.00326 14.56741 5.19801 4.85916 13 H(1) 0.00688 30.76304 10.97702 10.26145 14 C(13) -0.00102 -1.14482 -0.40850 -0.38187 15 H(1) 0.00002 0.08164 0.02913 0.02723 16 H(1) 0.00002 0.10299 0.03675 0.03435 17 H(1) -0.00011 -0.49374 -0.17618 -0.16469 18 O(17) -0.00038 0.23221 0.08286 0.07746 19 O(17) 0.00110 -0.66605 -0.23766 -0.22217 20 H(1) -0.00018 -0.80134 -0.28594 -0.26730 21 O(17) 0.01320 -8.00154 -2.85515 -2.66903 22 H(1) -0.00018 -0.81888 -0.29220 -0.27315 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005885 -0.007242 0.001357 2 Atom 0.009494 -0.007207 -0.002287 3 Atom 0.002462 0.000907 -0.003369 4 Atom 0.003175 -0.002377 -0.000797 5 Atom 0.021702 -0.012811 -0.008891 6 Atom 0.023012 -0.017367 -0.005644 7 Atom 0.002584 -0.007197 0.004613 8 Atom -0.002603 0.000808 0.001795 9 Atom -0.514886 0.096977 0.417909 10 Atom 0.016176 -0.012030 -0.004146 11 Atom 0.005820 -0.006391 0.000571 12 Atom 0.002796 -0.001077 -0.001719 13 Atom 0.018374 -0.008270 -0.010104 14 Atom 0.002971 -0.001895 -0.001076 15 Atom 0.002117 -0.000973 -0.001144 16 Atom 0.003334 -0.002250 -0.001084 17 Atom 0.002597 -0.001411 -0.001186 18 Atom 0.010663 -0.004877 -0.005785 19 Atom 0.010562 -0.005809 -0.004752 20 Atom 0.002201 0.001704 -0.003905 21 Atom -0.305501 0.133634 0.171867 22 Atom 0.018233 -0.004793 -0.013440 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005287 -0.010646 -0.003794 2 Atom 0.003848 0.001469 -0.001637 3 Atom 0.005276 -0.001528 -0.001115 4 Atom 0.001271 -0.002469 -0.000647 5 Atom -0.002765 -0.006496 0.001677 6 Atom 0.003966 0.024964 0.004776 7 Atom 0.000805 0.010313 -0.001821 8 Atom 0.010476 0.009651 0.009753 9 Atom 0.056353 -0.070233 -0.773396 10 Atom -0.002044 -0.014209 0.001933 11 Atom 0.000870 -0.009753 -0.001638 12 Atom -0.011157 -0.009138 0.006926 13 Atom -0.001136 0.000543 -0.000455 14 Atom 0.000599 0.001263 -0.000840 15 Atom 0.001964 0.001474 0.000551 16 Atom 0.000276 0.001800 -0.000221 17 Atom 0.000424 0.000390 -0.000116 18 Atom -0.004554 -0.003279 -0.000677 19 Atom -0.006468 -0.006055 0.000731 20 Atom -0.004870 0.002497 -0.001314 21 Atom -0.042096 0.029971 -0.497793 22 Atom -0.022258 -0.014419 0.006698 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -4.859 -1.734 -1.621 -0.3244 0.9458 0.0128 1 H(1) Bbb -0.0072 -3.837 -1.369 -1.280 0.5740 0.1861 0.7974 Bcc 0.0163 8.696 3.103 2.901 0.7518 0.2661 -0.6033 Baa -0.0086 -1.159 -0.413 -0.386 -0.2212 0.9307 0.2913 2 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 -0.0207 -0.3031 0.9527 Bcc 0.0104 1.400 0.500 0.467 0.9750 0.2047 0.0863 Baa -0.0038 -2.043 -0.729 -0.682 0.5206 -0.4026 0.7529 3 H(1) Bbb -0.0035 -1.878 -0.670 -0.626 -0.4135 0.6527 0.6349 Bcc 0.0073 3.921 1.399 1.308 0.7470 0.6418 -0.1733 Baa -0.0027 -1.424 -0.508 -0.475 -0.1582 0.9789 0.1297 4 H(1) Bbb -0.0020 -1.056 -0.377 -0.352 0.4411 -0.0474 0.8962 Bcc 0.0046 2.479 0.885 0.827 0.8834 0.1990 -0.4243 Baa -0.0134 -1.803 -0.643 -0.601 0.0134 0.9442 -0.3292 5 C(13) Bbb -0.0098 -1.321 -0.471 -0.441 0.2179 0.3185 0.9225 Bcc 0.0233 3.124 1.115 1.042 0.9759 -0.0841 -0.2014 Baa -0.0214 -2.875 -1.026 -0.959 -0.3811 -0.5242 0.7616 6 C(13) Bbb -0.0167 -2.235 -0.798 -0.746 -0.3427 0.8452 0.4102 Bcc 0.0381 5.110 1.823 1.705 0.8587 0.1046 0.5017 Baa -0.0088 -4.711 -1.681 -1.571 -0.4718 0.7500 0.4636 7 H(1) Bbb -0.0052 -2.755 -0.983 -0.919 0.5748 0.6603 -0.4833 Bcc 0.0140 7.466 2.664 2.490 0.6686 -0.0384 0.7426 Baa -0.0117 -6.261 -2.234 -2.088 0.8243 -0.5263 -0.2086 8 H(1) Bbb -0.0083 -4.416 -1.576 -1.473 -0.1921 -0.6066 0.7714 Bcc 0.0200 10.677 3.810 3.562 0.5326 0.5958 0.6011 Baa -0.5325 -71.450 -25.495 -23.833 0.0500 0.7728 0.6326 9 C(13) Bbb -0.5200 -69.783 -24.900 -23.277 0.9971 -0.0750 0.0128 Bcc 1.0525 141.233 50.396 47.110 -0.0574 -0.6302 0.7744 Baa -0.0127 -1.707 -0.609 -0.569 -0.1843 0.8481 -0.4968 10 C(13) Bbb -0.0110 -1.472 -0.525 -0.491 0.4255 0.5245 0.7375 Bcc 0.0237 3.179 1.134 1.060 0.8860 -0.0755 -0.4575 Baa -0.0075 -4.006 -1.430 -1.336 0.4382 0.6167 0.6540 11 H(1) Bbb -0.0059 -3.164 -1.129 -1.055 -0.4309 0.7826 -0.4493 Bcc 0.0134 7.170 2.559 2.392 0.7889 0.0849 -0.6087 Baa -0.0106 -5.642 -2.013 -1.882 0.7010 0.6889 0.1846 12 H(1) Bbb -0.0081 -4.299 -1.534 -1.434 0.2358 -0.4681 0.8516 Bcc 0.0186 9.941 3.547 3.316 0.6731 -0.5534 -0.4906 Baa -0.0102 -5.450 -1.945 -1.818 -0.0097 0.2227 0.9748 13 H(1) Bbb -0.0082 -4.386 -1.565 -1.463 0.0461 0.9739 -0.2221 Bcc 0.0184 9.835 3.509 3.281 0.9989 -0.0428 0.0197 Baa -0.0027 -0.359 -0.128 -0.120 -0.2132 0.7859 0.5804 14 C(13) Bbb -0.0007 -0.091 -0.032 -0.030 -0.1661 -0.6145 0.7712 Bcc 0.0034 0.450 0.161 0.150 0.9628 0.0680 0.2616 Baa -0.0020 -1.060 -0.378 -0.354 -0.5065 0.7746 0.3786 15 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.0894 -0.4840 0.8705 Bcc 0.0036 1.915 0.683 0.639 0.8576 0.4071 0.3144 Baa -0.0024 -1.276 -0.455 -0.426 -0.1630 0.9111 0.3785 16 H(1) Bbb -0.0016 -0.848 -0.302 -0.283 -0.2926 -0.4110 0.8634 Bcc 0.0040 2.124 0.758 0.708 0.9422 0.0299 0.3336 Baa -0.0015 -0.818 -0.292 -0.273 -0.1329 0.8849 0.4465 17 H(1) Bbb -0.0011 -0.611 -0.218 -0.204 -0.0411 -0.4550 0.8896 Bcc 0.0027 1.429 0.510 0.477 0.9903 0.0999 0.0968 Baa -0.0077 0.557 0.199 0.186 0.2858 0.6352 0.7175 18 O(17) Bbb -0.0047 0.340 0.121 0.113 0.0725 0.7323 -0.6772 Bcc 0.0124 -0.897 -0.320 -0.299 0.9555 -0.2456 -0.1632 Baa -0.0088 0.634 0.226 0.212 0.4096 0.7781 0.4762 19 O(17) Bbb -0.0059 0.425 0.152 0.142 0.0876 -0.5531 0.8285 Bcc 0.0146 -1.060 -0.378 -0.354 0.9081 -0.2976 -0.2947 Baa -0.0048 -2.584 -0.922 -0.862 -0.4029 -0.1175 0.9077 20 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.5692 0.7444 0.3491 Bcc 0.0075 3.991 1.424 1.331 0.7167 -0.6573 0.2330 Baa -0.3477 25.160 8.978 8.393 0.2343 0.7087 0.6655 21 O(17) Bbb -0.3059 22.134 7.898 7.383 0.9707 -0.1333 -0.1998 Bcc 0.6536 -47.294 -16.876 -15.776 0.0529 -0.6928 0.7192 Baa -0.0201 -10.709 -3.821 -3.572 0.5417 0.4896 0.6832 22 H(1) Bbb -0.0167 -8.903 -3.177 -2.970 0.1860 0.7229 -0.6655 Bcc 0.0368 19.612 6.998 6.542 0.8197 -0.4876 -0.3005 --------------------------------------------------------------------------------- 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 --- -6.9931 -5.0135 0.0004 0.0007 0.0009 4.7126 Low frequencies --- 71.0695 88.6204 147.2932 Diagonal vibrational polarizability: 15.9552280 40.3119600 23.9660211 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 -- 71.0691 88.6177 147.2883 Red. masses -- 3.4852 4.8597 1.8709 Frc consts -- 0.0104 0.0225 0.0239 IR Inten -- 1.7123 6.2343 1.2339 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.09 0.03 -0.01 -0.25 -0.08 0.21 -0.03 -0.11 2 6 -0.11 0.00 0.05 -0.06 -0.13 -0.05 0.12 0.00 -0.01 3 1 -0.25 -0.03 0.07 -0.19 -0.12 -0.12 0.05 0.00 -0.03 4 1 -0.08 0.13 0.07 -0.03 -0.06 -0.01 0.19 0.04 0.11 5 6 -0.03 -0.04 0.03 -0.02 -0.05 0.00 0.00 0.00 -0.02 6 6 -0.02 -0.11 0.06 -0.01 -0.07 0.02 -0.04 0.04 -0.08 7 1 -0.01 -0.22 -0.02 -0.02 -0.16 -0.05 -0.08 0.07 -0.06 8 1 0.00 -0.15 0.19 0.04 -0.10 0.14 -0.03 0.06 -0.11 9 6 -0.01 0.00 0.02 -0.03 0.09 -0.01 -0.05 0.03 -0.06 10 6 -0.03 0.22 -0.15 -0.01 -0.07 0.14 -0.01 -0.01 0.09 11 1 -0.22 0.31 -0.15 0.05 -0.29 -0.01 0.28 0.24 0.38 12 1 0.08 0.24 -0.21 -0.01 -0.16 0.41 -0.11 0.11 -0.26 13 1 0.05 0.29 -0.23 -0.05 0.12 0.15 -0.13 -0.41 0.28 14 6 -0.02 0.00 0.00 -0.02 0.06 -0.04 -0.06 -0.04 0.08 15 1 -0.01 0.02 -0.06 -0.01 0.11 -0.19 -0.01 -0.01 -0.01 16 1 -0.01 0.04 0.03 -0.03 0.18 0.06 -0.21 0.02 0.13 17 1 -0.03 -0.04 -0.01 -0.02 -0.03 -0.02 -0.02 -0.17 0.18 18 8 0.00 -0.01 -0.02 0.02 -0.08 0.08 -0.01 0.00 -0.02 19 8 0.27 -0.02 -0.04 0.15 0.00 0.14 0.11 0.01 -0.03 20 1 0.32 -0.13 0.09 0.22 -0.18 0.09 0.13 -0.02 0.06 21 8 -0.09 -0.03 0.06 -0.05 0.26 -0.28 -0.07 -0.01 0.01 22 1 -0.08 -0.13 0.13 0.02 0.15 -0.07 -0.08 -0.05 0.02 4 5 6 A A A Frequencies -- 173.2735 196.9880 205.5026 Red. masses -- 1.3524 1.1001 2.2863 Frc consts -- 0.0239 0.0252 0.0569 IR Inten -- 0.5799 0.6273 8.5064 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.00 -0.08 -0.23 0.29 0.18 0.17 -0.20 -0.14 2 6 0.08 0.00 -0.02 0.02 -0.01 -0.01 0.03 -0.03 -0.04 3 1 0.07 0.01 -0.04 0.49 0.04 0.01 -0.20 -0.04 -0.08 4 1 0.12 0.00 0.05 -0.14 -0.37 -0.22 0.12 0.13 0.09 5 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.02 6 6 -0.01 0.05 -0.04 -0.01 0.01 -0.02 0.02 -0.09 -0.05 7 1 -0.02 0.10 0.00 -0.02 0.04 0.00 0.03 -0.14 -0.09 8 1 -0.01 0.08 -0.10 -0.02 0.02 -0.05 0.02 -0.11 0.02 9 6 -0.03 0.01 0.00 -0.02 0.00 -0.01 0.00 -0.03 -0.02 10 6 -0.03 -0.03 0.01 -0.01 0.01 0.01 0.06 0.08 0.07 11 1 -0.21 -0.40 -0.34 -0.02 -0.01 0.00 0.02 0.03 0.02 12 1 0.09 -0.20 0.50 0.00 0.00 0.03 0.22 0.05 0.19 13 1 0.01 0.45 -0.11 -0.02 0.03 0.01 -0.01 0.27 0.11 14 6 -0.02 -0.03 0.03 -0.02 0.00 0.02 -0.08 0.13 0.07 15 1 0.05 0.00 -0.06 -0.21 -0.12 0.30 -0.35 0.05 0.23 16 1 -0.13 0.03 0.08 0.16 -0.23 -0.16 0.04 0.00 -0.03 17 1 0.00 -0.16 0.09 -0.02 0.33 -0.06 -0.02 0.45 0.11 18 8 -0.03 0.01 -0.02 0.01 -0.01 0.01 0.15 0.01 -0.01 19 8 0.06 0.02 -0.02 0.06 0.00 0.01 -0.08 -0.03 -0.02 20 1 0.06 0.02 0.06 0.07 -0.03 0.03 -0.10 -0.01 -0.22 21 8 -0.03 -0.03 0.06 -0.03 0.00 -0.01 -0.10 -0.05 0.01 22 1 -0.04 -0.03 0.04 -0.03 -0.01 0.00 -0.16 -0.04 -0.15 7 8 9 A A A Frequencies -- 246.6935 258.2474 317.2463 Red. masses -- 1.2426 3.4543 2.6593 Frc consts -- 0.0446 0.1357 0.1577 IR Inten -- 2.3869 2.7122 6.2728 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.27 -0.17 -0.09 -0.16 0.02 0.26 0.00 -0.13 2 6 -0.01 -0.03 -0.02 -0.01 -0.16 -0.08 0.17 0.00 -0.01 3 1 -0.36 -0.05 -0.06 0.16 -0.09 -0.24 0.15 0.00 -0.05 4 1 0.12 0.23 0.16 -0.06 -0.39 -0.13 0.24 -0.04 0.13 5 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.04 0.01 0.00 6 6 -0.01 0.07 0.01 -0.01 0.07 0.06 0.01 -0.04 0.06 7 1 -0.03 0.12 0.05 -0.01 0.09 0.08 0.11 -0.10 0.01 8 1 0.01 0.09 -0.06 0.05 0.09 0.03 0.02 -0.07 0.14 9 6 0.00 0.04 0.01 0.00 0.07 0.08 -0.08 -0.02 0.14 10 6 -0.03 -0.02 -0.02 -0.06 -0.01 -0.02 -0.19 -0.06 -0.06 11 1 -0.01 -0.04 -0.02 -0.08 0.02 -0.01 -0.30 0.01 -0.04 12 1 -0.09 -0.02 -0.02 -0.17 0.01 -0.08 -0.37 -0.02 -0.20 13 1 0.00 -0.06 -0.03 0.02 -0.10 -0.08 -0.01 -0.24 -0.20 14 6 0.00 -0.04 -0.01 -0.10 0.13 0.08 0.11 0.04 -0.08 15 1 -0.20 -0.18 0.35 -0.11 0.21 -0.15 0.12 0.04 -0.08 16 1 0.22 -0.33 -0.23 -0.24 0.32 0.24 0.23 0.05 -0.08 17 1 -0.02 0.36 -0.12 -0.03 -0.02 0.23 0.04 0.07 -0.19 18 8 -0.04 -0.01 0.00 0.04 0.01 0.00 0.07 0.02 0.00 19 8 0.03 -0.03 -0.01 0.01 -0.17 -0.19 -0.02 0.02 0.01 20 1 0.02 0.03 0.10 -0.03 -0.06 -0.15 0.04 -0.18 -0.27 21 8 0.05 0.04 0.02 0.13 0.08 0.07 -0.11 0.04 0.02 22 1 0.08 0.03 0.09 0.15 0.16 0.09 -0.14 0.08 -0.05 10 11 12 A A A Frequencies -- 342.8774 354.0950 377.7969 Red. masses -- 1.9626 3.8585 1.6139 Frc consts -- 0.1359 0.2850 0.1357 IR Inten -- 40.8944 9.3849 41.0372 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.04 0.02 -0.24 0.07 0.21 -0.09 -0.11 0.03 2 6 0.06 0.01 0.06 -0.13 0.04 0.10 -0.05 -0.03 -0.05 3 1 0.08 0.01 0.07 -0.17 0.00 0.25 -0.08 -0.02 -0.10 4 1 0.08 -0.01 0.10 -0.22 0.19 -0.08 -0.09 -0.02 -0.12 5 6 0.02 0.01 0.06 0.06 -0.04 0.03 0.04 0.00 -0.03 6 6 -0.01 0.00 0.01 -0.03 0.09 -0.10 0.03 -0.01 0.00 7 1 -0.05 0.03 0.04 -0.26 0.13 -0.05 0.08 0.10 0.07 8 1 -0.07 0.00 -0.01 0.07 0.14 -0.18 0.04 0.02 -0.07 9 6 0.01 -0.02 -0.05 -0.06 0.18 -0.17 -0.01 -0.04 0.08 10 6 0.03 -0.02 0.00 -0.08 -0.05 -0.02 -0.05 0.00 -0.01 11 1 0.06 -0.03 -0.01 0.17 -0.22 -0.08 -0.14 0.05 0.01 12 1 0.04 -0.02 0.02 -0.25 -0.10 0.10 -0.06 0.02 -0.07 13 1 0.00 0.00 0.02 -0.12 -0.13 0.04 0.02 -0.03 -0.07 14 6 0.07 0.13 -0.04 0.11 -0.01 -0.03 0.00 -0.08 0.06 15 1 0.01 0.15 -0.13 0.21 0.01 -0.08 0.06 -0.09 0.11 16 1 0.23 0.21 0.01 0.15 0.02 -0.01 -0.13 -0.13 0.03 17 1 0.02 0.18 -0.13 0.05 -0.10 -0.12 0.04 -0.15 0.14 18 8 -0.09 -0.01 0.05 0.23 -0.04 0.05 0.11 0.02 -0.03 19 8 0.01 -0.11 -0.07 0.01 -0.12 0.00 0.00 0.05 -0.02 20 1 -0.18 0.49 0.62 -0.04 -0.01 -0.12 -0.20 0.65 0.51 21 8 -0.07 -0.02 -0.05 -0.08 0.01 0.11 -0.04 0.03 -0.03 22 1 -0.06 -0.13 0.00 -0.15 -0.01 -0.05 -0.05 0.01 -0.07 13 14 15 A A A Frequencies -- 389.6910 402.4109 459.0797 Red. masses -- 1.9322 2.6695 2.6809 Frc consts -- 0.1729 0.2547 0.3329 IR Inten -- 7.4544 5.1387 14.1239 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.13 0.06 0.04 0.39 -0.05 -0.12 0.02 0.08 2 6 -0.04 -0.04 0.02 0.03 0.15 0.06 -0.05 0.03 -0.01 3 1 -0.11 -0.03 -0.04 0.05 0.06 0.38 -0.10 0.00 0.07 4 1 -0.05 -0.01 0.00 0.05 0.32 0.06 -0.11 0.15 -0.14 5 6 0.01 0.02 0.06 -0.02 -0.09 -0.10 0.09 -0.02 -0.04 6 6 -0.02 0.12 -0.01 0.01 0.03 -0.05 0.15 0.04 0.00 7 1 0.00 0.48 0.24 0.08 0.25 0.10 0.19 0.13 0.06 8 1 -0.12 0.26 -0.42 0.09 0.12 -0.28 0.16 0.08 -0.10 9 6 -0.01 -0.14 0.07 -0.03 -0.07 0.12 0.13 0.03 0.05 10 6 0.02 0.03 0.02 -0.05 0.04 0.03 0.08 -0.10 -0.09 11 1 -0.13 0.14 0.06 -0.21 0.14 0.05 0.07 -0.17 -0.15 12 1 0.18 0.06 -0.04 0.02 0.07 -0.05 -0.21 -0.10 -0.10 13 1 0.01 0.13 0.01 0.00 0.08 -0.03 0.25 -0.29 -0.23 14 6 0.07 0.00 0.02 -0.11 0.04 -0.07 -0.02 0.04 0.09 15 1 0.15 0.00 0.02 -0.25 0.07 -0.18 -0.21 0.04 0.04 16 1 0.08 0.00 0.02 -0.11 0.14 0.00 -0.15 0.09 0.13 17 1 0.03 -0.06 -0.04 -0.06 0.10 0.02 0.11 0.14 0.31 18 8 0.01 0.04 0.04 0.05 -0.14 -0.04 -0.11 -0.05 -0.03 19 8 0.02 -0.03 -0.03 0.01 -0.08 0.06 0.00 0.00 0.02 20 1 0.10 -0.29 -0.31 -0.03 0.03 0.14 0.07 -0.21 -0.08 21 8 -0.05 -0.04 -0.11 0.08 0.04 -0.02 -0.16 0.05 0.02 22 1 -0.06 0.00 -0.13 0.12 0.09 0.07 -0.23 -0.15 -0.07 16 17 18 A A A Frequencies -- 536.5212 578.9653 697.6826 Red. masses -- 3.3069 3.1409 1.1246 Frc consts -- 0.5608 0.6203 0.3225 IR Inten -- 2.6473 14.2967 78.2680 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.13 -0.13 -0.15 -0.12 0.20 0.01 -0.03 0.01 2 6 -0.01 0.17 -0.19 -0.02 -0.01 0.00 0.00 0.00 0.01 3 1 -0.04 0.18 -0.21 -0.14 -0.04 0.03 0.02 0.01 -0.03 4 1 -0.04 0.19 -0.23 -0.14 0.13 -0.23 0.01 -0.04 0.03 5 6 0.01 0.20 -0.05 0.17 -0.02 -0.01 -0.01 0.02 0.01 6 6 0.02 0.01 -0.03 0.03 -0.04 -0.12 -0.01 -0.02 0.01 7 1 0.21 -0.25 -0.22 0.01 -0.13 -0.19 -0.01 0.07 0.08 8 1 -0.12 -0.13 0.29 0.06 -0.08 0.01 -0.03 0.02 -0.08 9 6 -0.01 -0.04 0.02 -0.12 -0.02 -0.03 0.01 0.00 0.00 10 6 -0.02 0.00 0.01 -0.17 0.05 0.06 0.02 -0.01 0.00 11 1 -0.07 0.03 0.02 -0.20 0.10 0.09 0.05 -0.04 -0.02 12 1 0.01 0.01 -0.01 -0.04 0.06 0.04 0.00 -0.01 0.01 13 1 -0.01 0.03 -0.01 -0.23 0.14 0.10 0.01 -0.02 0.01 14 6 0.02 -0.02 0.03 0.18 0.07 0.14 0.00 0.00 0.00 15 1 0.25 -0.07 0.24 -0.02 0.08 0.07 0.01 0.00 0.00 16 1 -0.21 -0.21 -0.10 0.15 0.14 0.20 0.01 0.00 0.00 17 1 0.04 -0.18 0.09 0.27 0.20 0.29 -0.02 -0.01 -0.02 18 8 -0.01 0.01 0.15 -0.11 -0.05 -0.07 0.04 0.00 -0.03 19 8 0.02 -0.21 0.03 -0.02 0.04 0.00 -0.03 0.01 -0.01 20 1 -0.01 -0.15 0.04 0.04 -0.10 0.00 0.00 -0.05 -0.02 21 8 -0.01 -0.01 -0.02 0.08 -0.03 -0.02 -0.04 0.03 -0.02 22 1 0.05 -0.08 0.16 0.22 0.04 0.27 0.25 -0.46 0.83 19 20 21 A A A Frequencies -- 779.4460 843.7189 873.5621 Red. masses -- 3.6112 3.4650 2.9840 Frc consts -- 1.2926 1.4533 1.3417 IR Inten -- 4.9862 6.0362 14.2001 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.11 -0.24 -0.02 0.04 0.01 0.00 -0.30 0.28 2 6 -0.01 0.12 -0.15 0.02 -0.01 -0.01 0.00 -0.05 0.17 3 1 0.05 0.17 -0.30 0.00 -0.06 0.13 -0.03 0.03 -0.15 4 1 0.04 0.00 -0.06 0.00 0.09 -0.05 -0.02 -0.23 0.16 5 6 -0.02 0.00 0.02 0.07 -0.04 -0.03 -0.01 0.19 0.01 6 6 -0.14 0.01 0.28 0.18 0.07 0.22 0.04 0.19 0.00 7 1 -0.28 0.18 0.41 0.20 0.09 0.21 0.22 -0.22 -0.30 8 1 -0.18 0.11 0.02 0.30 0.11 0.16 -0.05 -0.01 0.50 9 6 -0.01 0.02 -0.06 0.02 0.07 -0.10 0.01 -0.01 0.01 10 6 0.01 0.01 -0.03 -0.17 0.06 0.02 -0.02 -0.01 0.01 11 1 0.22 -0.03 0.01 0.10 -0.02 0.04 -0.10 0.05 0.03 12 1 0.09 -0.02 0.06 -0.18 0.02 0.15 0.04 0.01 -0.03 13 1 -0.14 0.03 0.13 -0.37 0.07 0.22 0.00 0.04 -0.01 14 6 0.11 0.03 0.09 -0.08 -0.05 -0.10 -0.05 0.04 -0.03 15 1 0.04 0.04 0.06 -0.30 -0.06 -0.11 0.12 0.01 0.10 16 1 0.11 0.08 0.13 -0.27 -0.02 -0.07 -0.15 -0.09 -0.13 17 1 0.16 0.08 0.17 0.07 0.04 0.15 -0.07 -0.07 -0.05 18 8 0.03 -0.16 -0.16 0.00 0.07 0.07 0.04 -0.14 -0.15 19 8 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 -0.02 0.04 20 1 0.00 0.00 0.03 0.00 0.01 -0.04 0.00 -0.01 0.05 21 8 -0.01 -0.03 -0.01 0.00 -0.15 -0.11 -0.01 -0.05 -0.04 22 1 -0.07 0.06 -0.22 0.04 -0.24 0.03 -0.03 -0.06 -0.09 22 23 24 A A A Frequencies -- 910.2061 954.0416 980.6922 Red. masses -- 1.8598 1.4213 1.8689 Frc consts -- 0.9078 0.7622 1.0590 IR Inten -- 4.0557 1.3757 3.2207 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.06 0.12 0.06 0.33 -0.30 0.04 0.22 -0.26 2 6 0.05 -0.05 -0.03 -0.06 -0.10 0.00 -0.05 0.02 -0.07 3 1 -0.09 -0.16 0.31 0.13 -0.19 0.42 0.07 0.00 0.06 4 1 -0.05 0.29 -0.27 0.11 0.01 0.28 0.04 0.02 0.08 5 6 0.07 -0.06 -0.05 -0.05 0.00 -0.07 -0.10 -0.08 0.03 6 6 -0.13 0.14 0.05 0.00 0.01 0.01 0.04 0.11 -0.03 7 1 -0.11 -0.21 -0.19 0.05 0.00 0.00 0.00 -0.16 -0.21 8 1 -0.23 -0.03 0.45 0.03 0.01 0.02 0.25 0.02 0.28 9 6 -0.03 -0.03 0.04 -0.01 0.00 0.00 0.03 0.04 0.02 10 6 0.07 -0.05 -0.03 0.00 0.00 -0.01 0.00 0.01 0.06 11 1 -0.02 0.06 0.03 0.04 0.00 0.00 -0.24 0.03 -0.01 12 1 0.27 -0.02 -0.09 0.04 -0.01 0.00 -0.13 0.05 -0.06 13 1 0.04 0.06 -0.01 -0.03 0.01 0.02 0.21 -0.03 -0.14 14 6 0.02 -0.04 -0.04 0.07 0.10 0.01 0.01 -0.02 0.11 15 1 -0.27 -0.04 -0.14 0.28 0.00 0.34 0.10 0.06 -0.09 16 1 -0.05 0.07 0.05 -0.28 -0.17 -0.17 0.47 0.13 0.21 17 1 0.15 0.12 0.15 0.17 -0.12 0.22 -0.19 0.03 -0.25 18 8 0.02 0.02 0.04 0.00 -0.02 0.02 0.02 -0.03 0.03 19 8 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.01 0.04 -0.04 20 1 -0.01 0.03 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 21 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 22 1 0.00 -0.04 0.08 0.01 -0.02 0.03 0.02 -0.17 0.03 25 26 27 A A A Frequencies -- 1003.1920 1011.9338 1022.7191 Red. masses -- 1.5133 2.4568 2.1026 Frc consts -- 0.8973 1.4822 1.2958 IR Inten -- 9.9648 0.3904 2.8081 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 -0.06 0.11 0.05 -0.23 -0.08 0.09 0.05 2 6 -0.02 0.02 0.00 -0.07 0.00 0.02 0.04 -0.07 -0.03 3 1 0.03 0.04 -0.07 0.13 0.05 -0.09 -0.06 -0.16 0.29 4 1 0.01 -0.06 0.07 0.07 -0.24 0.31 -0.01 0.20 -0.16 5 6 -0.02 -0.02 0.01 -0.01 -0.04 -0.01 -0.03 -0.02 -0.02 6 6 0.08 0.02 0.01 0.01 0.02 -0.01 0.00 0.02 -0.01 7 1 0.14 0.00 -0.01 -0.20 -0.06 -0.06 0.26 -0.01 -0.05 8 1 0.29 0.03 0.03 0.07 0.01 0.04 0.04 0.00 0.07 9 6 -0.04 -0.02 -0.04 0.00 0.03 -0.03 -0.01 -0.03 0.06 10 6 -0.03 -0.13 -0.08 0.01 -0.05 0.07 0.00 0.06 -0.08 11 1 -0.02 0.22 0.19 -0.39 0.12 0.05 0.46 -0.14 -0.07 12 1 0.66 -0.06 -0.17 0.07 0.05 -0.18 -0.09 -0.05 0.21 13 1 -0.35 0.28 0.18 0.24 0.06 -0.18 -0.25 -0.09 0.20 14 6 -0.01 0.00 0.03 0.07 -0.04 -0.04 -0.03 0.02 0.08 15 1 0.04 0.02 -0.02 -0.28 -0.05 -0.08 0.21 0.06 0.01 16 1 0.12 0.02 0.05 -0.13 0.07 0.05 0.27 0.00 0.06 17 1 -0.08 -0.01 -0.09 0.26 0.14 0.27 -0.22 -0.07 -0.25 18 8 0.00 0.00 0.01 -0.01 0.17 -0.12 -0.01 0.12 -0.12 19 8 0.00 0.00 0.00 0.02 -0.12 0.13 0.01 -0.09 0.11 20 1 0.00 -0.01 0.00 -0.06 0.04 0.00 -0.04 0.04 0.01 21 8 -0.02 0.07 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.01 22 1 -0.04 -0.02 0.02 0.00 -0.07 0.02 0.01 0.04 0.00 28 29 30 A A A Frequencies -- 1046.9146 1135.0799 1179.0892 Red. masses -- 1.4974 1.6441 1.8333 Frc consts -- 0.9670 1.2480 1.5017 IR Inten -- 0.4698 12.9199 46.7903 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.01 -0.18 0.03 -0.16 0.08 0.03 -0.11 0.02 2 6 -0.08 0.04 0.03 0.02 0.06 0.02 0.00 0.05 0.01 3 1 0.11 0.12 -0.21 -0.03 0.12 -0.23 0.00 0.10 -0.17 4 1 0.05 -0.27 0.30 -0.05 -0.08 -0.07 -0.03 -0.08 -0.03 5 6 -0.03 -0.01 -0.02 0.03 -0.10 0.00 0.02 -0.12 0.00 6 6 0.00 0.04 -0.06 -0.01 0.02 0.01 -0.05 0.03 -0.05 7 1 0.16 -0.07 -0.14 -0.32 -0.07 -0.02 -0.45 -0.13 -0.11 8 1 -0.02 -0.02 0.09 0.63 0.06 0.10 -0.06 -0.02 0.09 9 6 -0.02 -0.05 0.07 -0.13 0.02 0.07 0.18 -0.03 0.07 10 6 0.01 0.06 -0.08 0.08 0.01 -0.03 -0.09 0.01 -0.01 11 1 0.43 -0.14 -0.08 0.15 -0.08 -0.06 0.01 0.08 0.07 12 1 -0.09 -0.05 0.21 0.06 -0.02 0.01 -0.04 -0.03 0.11 13 1 -0.22 -0.10 0.17 0.12 -0.10 -0.05 -0.27 0.08 0.16 14 6 0.06 -0.07 -0.01 -0.01 0.07 -0.02 -0.01 0.06 -0.01 15 1 -0.30 -0.04 -0.16 0.18 0.01 0.19 0.15 0.01 0.16 16 1 0.02 0.14 0.14 -0.16 -0.14 -0.17 -0.10 -0.11 -0.14 17 1 0.20 0.18 0.19 0.00 -0.13 0.03 -0.01 -0.13 0.01 18 8 0.02 -0.01 0.04 -0.01 0.02 0.01 -0.01 0.02 0.00 19 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.01 21 8 0.00 0.01 0.00 -0.01 -0.06 -0.04 0.02 0.04 0.00 22 1 0.02 0.07 0.02 0.10 0.24 0.14 -0.16 -0.57 -0.20 31 32 33 A A A Frequencies -- 1216.7608 1262.9115 1298.4012 Red. masses -- 2.1889 2.0059 2.6183 Frc consts -- 1.9094 1.8850 2.6007 IR Inten -- 28.7330 16.9840 35.4445 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.28 -0.34 0.15 -0.15 -0.13 0.03 0.09 -0.07 2 6 -0.08 -0.03 -0.07 -0.07 0.04 0.05 0.02 0.04 -0.03 3 1 0.21 -0.05 0.14 0.14 0.11 -0.14 -0.08 0.08 -0.21 4 1 0.10 0.09 0.22 -0.01 -0.26 0.19 -0.07 0.08 -0.21 5 6 0.20 0.05 0.17 0.16 -0.11 -0.16 -0.08 -0.18 0.19 6 6 0.07 0.02 -0.02 -0.03 0.03 0.05 0.07 0.07 -0.01 7 1 -0.55 -0.06 -0.02 0.36 0.04 0.03 0.54 -0.01 -0.10 8 1 -0.16 -0.04 0.08 -0.55 -0.03 0.05 -0.30 -0.04 0.14 9 6 -0.01 -0.06 0.01 -0.02 0.03 -0.04 -0.03 -0.14 -0.13 10 6 0.00 0.01 -0.02 0.01 -0.01 0.02 0.02 0.03 0.03 11 1 0.05 -0.02 -0.02 -0.03 0.00 0.00 -0.10 -0.08 -0.10 12 1 -0.03 -0.02 0.05 0.00 0.02 -0.05 -0.19 0.04 -0.02 13 1 -0.07 -0.03 0.05 0.07 0.02 -0.04 0.03 -0.07 0.02 14 6 -0.08 -0.01 -0.02 -0.06 0.04 0.06 0.02 0.06 -0.06 15 1 -0.08 0.01 -0.10 0.23 0.07 -0.01 -0.04 -0.06 0.25 16 1 -0.08 -0.08 -0.08 0.21 -0.12 -0.07 -0.21 -0.06 -0.13 17 1 -0.21 -0.08 -0.23 -0.20 -0.14 -0.18 0.10 -0.19 0.14 18 8 -0.01 -0.02 -0.04 -0.02 0.02 0.03 0.02 0.01 -0.03 19 8 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 20 1 0.01 -0.01 0.01 -0.02 0.04 -0.06 0.01 -0.01 0.05 21 8 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 0.07 0.04 22 1 0.06 0.25 0.11 0.04 0.12 0.08 0.03 0.17 0.10 34 35 36 A A A Frequencies -- 1343.0434 1358.3235 1407.1772 Red. masses -- 2.6750 1.5483 1.2742 Frc consts -- 2.8428 1.6831 1.4866 IR Inten -- 93.9478 7.6592 14.1755 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.08 -0.05 0.05 0.09 -0.15 -0.08 -0.17 0.15 2 6 0.01 0.01 -0.02 -0.04 -0.02 0.00 0.00 0.04 -0.05 3 1 -0.02 0.02 -0.07 0.17 0.03 -0.07 -0.04 -0.05 0.24 4 1 -0.03 0.09 -0.11 0.01 0.14 0.03 0.09 -0.18 0.15 5 6 -0.04 -0.06 0.13 0.11 0.02 0.09 -0.01 -0.01 0.02 6 6 0.01 -0.03 -0.08 -0.15 -0.02 -0.02 0.06 0.01 -0.01 7 1 0.24 0.07 -0.02 0.57 0.08 0.00 -0.11 0.07 0.06 8 1 -0.57 -0.10 -0.07 0.43 0.04 -0.01 -0.17 -0.05 0.10 9 6 0.04 0.25 0.16 -0.02 0.03 0.01 -0.06 -0.02 0.00 10 6 -0.04 -0.07 -0.04 -0.01 0.01 0.02 -0.08 0.03 0.04 11 1 0.23 0.15 0.20 0.10 -0.07 -0.02 0.37 -0.27 -0.08 12 1 0.31 -0.05 -0.02 0.11 0.03 -0.05 0.40 0.10 -0.14 13 1 0.01 0.20 -0.11 0.13 -0.04 -0.11 0.28 -0.14 -0.28 14 6 0.03 0.02 -0.03 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 15 1 -0.13 -0.04 0.10 -0.10 0.00 -0.05 0.13 -0.03 0.11 16 1 -0.14 -0.01 -0.05 -0.09 -0.06 -0.06 0.12 0.09 0.05 17 1 0.04 -0.12 0.03 -0.04 -0.05 -0.06 0.06 0.03 0.12 18 8 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 -0.03 0.09 -0.05 0.03 -0.07 0.05 0.01 -0.02 0.01 21 8 -0.02 -0.12 -0.06 0.03 0.01 0.00 0.02 0.02 0.00 22 1 0.10 0.21 0.11 -0.12 -0.43 -0.20 -0.07 -0.24 -0.11 37 38 39 A A A Frequencies -- 1414.1883 1427.3195 1443.5569 Red. masses -- 1.3723 1.2592 1.1101 Frc consts -- 1.6171 1.5114 1.3629 IR Inten -- 35.9394 23.5718 44.2499 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.18 0.10 -0.12 -0.29 0.22 0.02 -0.02 -0.02 2 6 -0.01 0.04 -0.06 0.01 0.07 -0.09 0.00 0.00 0.01 3 1 0.04 -0.05 0.24 -0.10 -0.10 0.44 0.05 0.01 -0.03 4 1 0.10 -0.12 0.17 0.13 -0.36 0.23 -0.02 0.04 -0.02 5 6 0.04 0.00 0.05 0.00 -0.01 0.02 0.00 -0.01 -0.02 6 6 -0.05 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 7 1 0.17 0.00 -0.03 0.10 0.09 0.05 -0.03 -0.07 -0.04 8 1 0.11 0.02 -0.03 0.02 -0.03 0.08 -0.06 0.03 -0.08 9 6 0.03 0.02 0.01 -0.02 0.02 0.00 0.00 0.01 0.01 10 6 0.04 -0.02 -0.02 0.05 -0.01 -0.02 0.00 0.00 -0.01 11 1 -0.18 0.16 0.05 -0.15 0.09 0.00 0.02 0.03 0.03 12 1 -0.21 -0.06 0.08 -0.15 -0.04 0.04 0.02 -0.02 0.04 13 1 -0.14 0.09 0.13 -0.10 0.03 0.11 0.02 0.00 -0.03 14 6 -0.09 -0.03 -0.08 0.06 0.03 0.04 0.00 0.00 0.00 15 1 0.38 -0.09 0.27 -0.32 0.04 -0.13 0.02 0.00 -0.01 16 1 0.32 0.26 0.14 -0.21 -0.17 -0.11 0.03 -0.01 0.00 17 1 0.19 0.13 0.36 -0.12 -0.17 -0.22 0.01 0.00 0.02 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.04 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.02 20 1 0.00 -0.01 0.02 0.02 -0.07 0.07 0.22 -0.64 0.70 21 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.03 0.11 0.04 -0.02 -0.05 -0.04 -0.01 0.07 -0.04 40 41 42 A A A Frequencies -- 1451.6140 1467.0702 1475.6929 Red. masses -- 1.6771 1.0954 1.0693 Frc consts -- 2.0821 1.3891 1.3719 IR Inten -- 33.3564 3.9430 7.6114 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.06 0.06 0.04 0.12 -0.07 0.00 0.12 -0.04 2 6 0.00 0.02 -0.02 0.01 0.00 0.02 0.01 0.00 0.00 3 1 -0.08 -0.03 0.13 -0.15 -0.01 -0.03 -0.19 -0.02 0.00 4 1 0.04 -0.15 0.07 -0.05 -0.11 -0.07 -0.02 -0.14 -0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 6 -0.09 0.02 0.02 -0.02 -0.02 -0.06 -0.01 0.00 -0.02 7 1 0.09 -0.24 -0.18 -0.03 0.45 0.30 0.03 0.16 0.11 8 1 0.27 0.13 -0.20 0.09 -0.20 0.51 0.04 -0.07 0.19 9 6 0.17 -0.06 -0.04 0.04 -0.01 0.00 0.02 -0.01 -0.03 10 6 -0.11 0.00 0.04 0.00 -0.02 0.02 -0.04 0.02 -0.03 11 1 0.32 -0.07 0.09 0.09 -0.14 -0.06 -0.12 0.31 0.19 12 1 0.10 0.07 -0.12 -0.13 0.09 -0.29 0.23 -0.17 0.55 13 1 0.15 0.17 -0.23 -0.08 0.26 0.04 0.17 -0.41 -0.15 14 6 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 15 1 -0.06 0.02 -0.06 0.13 0.06 -0.15 0.11 0.06 -0.15 16 1 -0.07 -0.06 -0.04 0.00 -0.09 -0.06 -0.01 -0.11 -0.07 17 1 -0.03 -0.02 -0.06 0.04 0.14 0.07 0.04 0.12 0.06 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.03 0.01 0.03 -0.09 0.07 0.00 0.00 -0.01 21 8 -0.05 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.14 0.55 0.24 0.03 0.12 0.04 0.02 0.07 0.04 43 44 45 A A A Frequencies -- 1487.2874 1491.1439 1495.8178 Red. masses -- 1.0656 1.0700 1.0974 Frc consts -- 1.3888 1.4018 1.4467 IR Inten -- 3.6813 7.9843 3.6326 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.36 0.21 0.23 -0.02 -0.25 -0.01 0.05 -0.01 2 6 0.03 -0.02 -0.02 0.01 0.03 0.01 0.00 0.00 0.00 3 1 -0.30 0.01 -0.22 -0.19 -0.06 0.22 -0.08 -0.01 0.00 4 1 0.18 -0.04 0.28 -0.19 -0.31 -0.27 0.00 -0.06 0.01 5 6 0.01 -0.01 0.02 0.01 0.00 0.04 0.01 0.00 0.00 6 6 0.01 0.01 0.02 0.01 0.01 0.02 -0.03 -0.01 -0.01 7 1 0.04 -0.16 -0.11 0.04 -0.18 -0.13 0.04 -0.01 -0.02 8 1 -0.06 0.07 -0.18 -0.06 0.08 -0.21 0.01 0.01 -0.03 9 6 -0.03 0.01 0.01 -0.03 0.01 0.01 0.06 0.04 0.02 10 6 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.02 11 1 0.02 -0.03 -0.02 0.00 -0.05 -0.04 -0.37 -0.32 -0.38 12 1 -0.06 0.02 -0.09 -0.03 0.02 -0.07 0.40 0.10 -0.17 13 1 -0.03 0.09 0.03 -0.03 0.04 0.04 -0.24 -0.46 0.31 14 6 -0.03 0.01 0.02 0.00 -0.03 0.01 0.00 0.00 0.00 15 1 0.12 0.14 -0.34 0.33 0.06 -0.15 -0.03 -0.01 0.01 16 1 0.13 -0.30 -0.22 -0.32 -0.03 0.01 0.03 0.00 0.00 17 1 0.11 0.07 0.22 -0.01 0.47 -0.10 0.01 -0.04 0.02 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.03 21 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 22 1 -0.02 -0.09 -0.03 -0.02 -0.10 -0.04 0.04 0.14 0.06 46 47 48 A A A Frequencies -- 1502.5079 1516.7458 2952.7609 Red. masses -- 1.0671 1.0561 1.0715 Frc consts -- 1.4194 1.4314 5.5040 IR Inten -- 4.3005 8.6330 33.6155 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.39 0.14 0.25 -0.17 -0.23 0.00 0.00 0.00 2 6 -0.03 0.00 -0.02 -0.01 0.01 0.02 0.00 0.00 0.00 3 1 0.52 0.05 0.03 0.06 -0.04 0.22 0.00 0.00 0.00 4 1 0.07 0.40 0.07 -0.19 -0.10 -0.29 0.00 0.00 0.00 5 6 -0.04 -0.02 0.02 -0.02 0.04 0.02 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 -0.07 7 1 0.01 0.03 0.01 -0.04 -0.05 -0.03 0.07 -0.58 0.79 8 1 -0.03 -0.02 0.04 0.03 0.03 -0.07 -0.01 0.13 0.02 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.04 -0.02 -0.03 0.02 -0.01 0.00 0.03 0.08 -0.10 12 1 0.05 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 -0.01 13 1 -0.02 -0.06 0.02 0.00 0.02 0.00 0.02 0.00 0.02 14 6 0.00 -0.01 0.03 -0.03 0.03 0.00 0.00 0.00 0.00 15 1 0.22 0.13 -0.32 -0.18 0.08 -0.23 0.00 0.00 0.00 16 1 -0.13 -0.23 -0.15 0.43 -0.27 -0.23 0.00 0.01 -0.01 17 1 0.06 0.30 0.07 0.14 -0.32 0.35 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 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 1 -0.01 0.03 -0.03 -0.01 0.03 -0.03 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.08 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2970.4883 3059.0263 3062.1406 Red. masses -- 1.0583 1.0354 1.0358 Frc consts -- 5.5018 5.7084 5.7224 IR Inten -- 61.3295 12.3121 12.7224 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.27 0.09 0.21 -0.35 -0.12 -0.28 2 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.03 3 1 0.00 0.00 0.00 0.04 -0.34 -0.10 -0.05 0.42 0.13 4 1 0.00 0.00 0.00 -0.31 0.04 0.17 0.40 -0.05 -0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.01 -0.08 0.11 0.00 0.00 0.00 0.00 -0.01 0.02 8 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.06 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.23 -0.57 0.73 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.18 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 15 1 0.00 0.00 0.00 -0.05 0.47 0.16 -0.04 0.36 0.12 16 1 0.00 0.00 0.00 0.00 -0.23 0.30 0.00 -0.18 0.24 17 1 0.00 0.00 0.00 0.40 -0.05 -0.24 0.31 -0.04 -0.19 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3084.4066 3092.6319 3134.1326 Red. masses -- 1.0735 1.0861 1.1024 Frc consts -- 6.0171 6.1204 6.3798 IR Inten -- 13.9218 11.8118 14.1593 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.01 -0.08 -0.02 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 -0.01 0.05 -0.10 0.00 0.00 0.00 8 1 0.01 -0.13 -0.05 -0.10 0.91 0.33 0.00 0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.05 0.04 0.01 0.00 0.01 -0.03 -0.06 -0.06 11 1 0.07 0.14 -0.18 0.01 0.01 -0.02 0.00 0.00 -0.03 12 1 -0.01 0.59 0.22 0.00 0.05 0.02 -0.02 0.70 0.24 13 1 -0.50 -0.10 -0.51 -0.09 -0.01 -0.09 0.45 0.06 0.46 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.11 -0.04 16 1 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 -0.01 0.02 17 1 -0.01 0.00 0.00 0.05 0.00 -0.03 0.09 -0.01 -0.05 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3135.0142 3141.4306 3144.3517 Red. masses -- 1.1025 1.1023 1.1030 Frc consts -- 6.3844 6.4094 6.4252 IR Inten -- 9.0943 17.8832 21.8110 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.01 -0.04 0.57 0.17 0.45 0.22 0.08 0.20 2 6 -0.01 0.02 0.02 -0.05 -0.06 -0.04 -0.08 0.04 0.03 3 1 0.03 -0.25 -0.07 -0.08 0.58 0.16 0.04 -0.46 -0.13 4 1 0.17 -0.02 -0.09 0.12 -0.03 -0.08 0.66 -0.07 -0.38 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.04 0.01 -0.01 0.04 0.02 0.00 -0.03 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.11 0.04 0.00 0.03 0.01 0.00 -0.01 0.00 13 1 0.07 0.01 0.07 0.01 0.00 0.01 -0.01 0.00 -0.01 14 6 0.05 -0.06 -0.04 0.01 -0.01 -0.01 -0.01 0.02 0.01 15 1 -0.06 0.64 0.21 -0.01 0.13 0.04 0.02 -0.20 -0.07 16 1 0.01 0.06 -0.10 0.00 -0.01 0.00 0.00 -0.04 0.06 17 1 -0.54 0.05 0.31 -0.11 0.01 0.07 0.14 -0.01 -0.08 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3151.5369 3732.6531 3774.0951 Red. masses -- 1.1021 1.0663 1.0684 Frc consts -- 6.4496 8.7532 8.9666 IR Inten -- 13.0477 171.2187 65.4634 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.52 0.68 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.38 0.05 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -0.01 0.00 0.00 0.06 0.02 0.00 20 1 0.00 0.00 0.00 0.19 0.07 -0.01 -0.92 -0.34 0.04 21 8 0.00 0.00 0.00 0.06 -0.01 -0.02 0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.89 0.14 0.38 -0.18 0.03 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 785.879981539.233991777.55303 X 0.99972 0.02084 -0.01089 Y -0.02102 0.99964 -0.01666 Z 0.01054 0.01689 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11021 0.05627 0.04873 Rotational constants (GHZ): 2.29646 1.17249 1.01530 Zero-point vibrational energy 496922.0 (Joules/Mol) 118.76721 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.25 127.50 211.91 249.30 283.42 (Kelvin) 295.67 354.94 371.56 456.45 493.32 509.46 543.56 560.68 578.98 660.51 771.93 833.00 1003.81 1121.45 1213.92 1256.86 1309.58 1372.65 1411.00 1443.37 1455.95 1471.46 1506.27 1633.12 1696.44 1750.65 1817.05 1868.11 1932.34 1954.32 2024.61 2034.70 2053.59 2076.95 2088.55 2110.78 2123.19 2139.87 2145.42 2152.15 2161.77 2182.26 4248.36 4273.86 4401.25 4405.73 4437.77 4449.60 4509.31 4510.58 4519.81 4524.02 4534.35 5370.45 5430.07 Zero-point correction= 0.189268 (Hartree/Particle) Thermal correction to Energy= 0.200457 Thermal correction to Enthalpy= 0.201401 Thermal correction to Gibbs Free Energy= 0.152862 Sum of electronic and zero-point Energies= -461.847938 Sum of electronic and thermal Energies= -461.836749 Sum of electronic and thermal Enthalpies= -461.835805 Sum of electronic and thermal Free Energies= -461.884344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.789 41.347 102.159 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.154 Vibrational 124.011 35.385 31.057 Vibration 1 0.598 1.968 4.124 Vibration 2 0.601 1.957 3.690 Vibration 3 0.617 1.906 2.707 Vibration 4 0.627 1.875 2.400 Vibration 5 0.636 1.844 2.161 Vibration 6 0.640 1.832 2.083 Vibration 7 0.661 1.768 1.754 Vibration 8 0.667 1.749 1.674 Vibration 9 0.704 1.641 1.324 Vibration 10 0.722 1.590 1.199 Vibration 11 0.730 1.567 1.148 Vibration 12 0.748 1.517 1.048 Vibration 13 0.758 1.492 1.001 Vibration 14 0.768 1.465 0.954 Vibration 15 0.817 1.341 0.769 Vibration 16 0.892 1.169 0.573 Vibration 17 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.488187D-70 -70.311413 -161.898012 Total V=0 0.556484D+17 16.745453 38.557830 Vib (Bot) 0.770571D-84 -84.113188 -193.677772 Vib (Bot) 1 0.290158D+01 0.462635 1.065256 Vib (Bot) 2 0.232069D+01 0.365617 0.841864 Vib (Bot) 3 0.137775D+01 0.139170 0.320451 Vib (Bot) 4 0.116180D+01 0.065131 0.149969 Vib (Bot) 5 0.101338D+01 0.005772 0.013290 Vib (Bot) 6 0.968216D+00 -0.014028 -0.032301 Vib (Bot) 7 0.792383D+00 -0.101065 -0.232710 Vib (Bot) 8 0.752761D+00 -0.123343 -0.284007 Vib (Bot) 9 0.593516D+00 -0.226567 -0.521690 Vib (Bot) 10 0.540562D+00 -0.267155 -0.615147 Vib (Bot) 11 0.519655D+00 -0.284285 -0.654590 Vib (Bot) 12 0.479315D+00 -0.319379 -0.735398 Vib (Bot) 13 0.460803D+00 -0.336485 -0.774785 Vib (Bot) 14 0.442138D+00 -0.354442 -0.816132 Vib (Bot) 15 0.370780D+00 -0.430884 -0.992147 Vib (Bot) 16 0.296271D+00 -0.528311 -1.216481 Vib (Bot) 17 0.263470D+00 -0.579269 -1.333815 Vib (V=0) 0.878372D+03 2.943678 6.778070 Vib (V=0) 1 0.344435D+01 0.537107 1.236734 Vib (V=0) 2 0.287394D+01 0.458478 1.055685 Vib (V=0) 3 0.196567D+01 0.293511 0.675834 Vib (V=0) 4 0.176482D+01 0.246701 0.568050 Vib (V=0) 5 0.163002D+01 0.212192 0.488590 Vib (V=0) 6 0.158970D+01 0.201315 0.463544 Vib (V=0) 7 0.143695D+01 0.157441 0.362521 Vib (V=0) 8 0.140369D+01 0.147270 0.339102 Vib (V=0) 9 0.127606D+01 0.105869 0.243773 Vib (V=0) 10 0.123635D+01 0.092140 0.212161 Vib (V=0) 11 0.122114D+01 0.086765 0.199784 Vib (V=0) 12 0.119263D+01 0.076507 0.176165 Vib (V=0) 13 0.117996D+01 0.071866 0.165477 Vib (V=0) 14 0.116745D+01 0.067237 0.154820 Vib (V=0) 15 0.112248D+01 0.050177 0.115538 Vib (V=0) 16 0.108119D+01 0.033900 0.078058 Vib (V=0) 17 0.106517D+01 0.027419 0.063134 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.524914D+06 5.720088 13.170990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003994 0.000001536 0.000001956 2 6 -0.000000974 -0.000004379 0.000007969 3 1 0.000000302 -0.000008971 0.000000660 4 1 -0.000006225 -0.000000552 0.000002226 5 6 0.000007121 -0.000004424 -0.000010541 6 6 -0.000010247 0.000000495 0.000010970 7 1 0.000000634 0.000004527 -0.000005624 8 1 0.000003568 -0.000007115 -0.000004880 9 6 -0.000003090 -0.000001248 0.000001841 10 6 0.000004586 -0.000000525 0.000004013 11 1 0.000004762 0.000006169 -0.000004907 12 1 -0.000002028 -0.000002905 -0.000000725 13 1 0.000004713 -0.000000969 0.000004787 14 6 0.000002418 0.000003181 0.000003071 15 1 -0.000001923 -0.000007818 -0.000004114 16 1 -0.000000642 0.000002869 -0.000008156 17 1 -0.000004436 0.000000606 0.000002566 18 8 -0.000006867 0.000019985 0.000000386 19 8 -0.000003432 -0.000007289 0.000007180 20 1 0.000007477 0.000008290 -0.000003453 21 8 -0.000004750 -0.000002126 -0.000003960 22 1 0.000005038 0.000000662 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019985 RMS 0.000005439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021340 RMS 0.000004688 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00144 0.00191 0.00270 0.00395 0.00564 Eigenvalues --- 0.01194 0.01456 0.01502 0.03749 0.04087 Eigenvalues --- 0.04355 0.04414 0.04472 0.04519 0.04626 Eigenvalues --- 0.05183 0.05586 0.05647 0.07135 0.07440 Eigenvalues --- 0.08244 0.11628 0.12193 0.12272 0.12657 Eigenvalues --- 0.13057 0.13564 0.14054 0.14457 0.14704 Eigenvalues --- 0.15118 0.17769 0.18153 0.19198 0.19801 Eigenvalues --- 0.20038 0.20664 0.24343 0.25836 0.27408 Eigenvalues --- 0.29118 0.30933 0.31335 0.32112 0.33165 Eigenvalues --- 0.33928 0.34113 0.34219 0.34283 0.34369 Eigenvalues --- 0.34400 0.34707 0.34794 0.34938 0.35218 Eigenvalues --- 0.42274 0.44391 0.46500 0.51112 0.51352 Angle between quadratic step and forces= 80.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031354 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 0.00000 0.00000 0.00001 0.00001 2.05839 R2 2.05849 0.00001 0.00000 0.00002 0.00002 2.05851 R3 2.05790 0.00001 0.00000 0.00002 0.00002 2.05791 R4 2.87606 0.00002 0.00000 0.00005 0.00005 2.87611 R5 2.90241 0.00000 0.00000 -0.00001 -0.00001 2.90241 R6 2.87232 0.00001 0.00000 0.00002 0.00002 2.87234 R7 2.74326 0.00002 0.00000 0.00008 0.00008 2.74334 R8 2.08168 0.00001 0.00000 0.00002 0.00002 2.08170 R9 2.06183 0.00001 0.00000 0.00002 0.00002 2.06186 R10 2.82886 0.00001 0.00000 0.00001 0.00001 2.82887 R11 2.80392 0.00001 0.00000 0.00002 0.00002 2.80395 R12 2.59343 0.00000 0.00000 -0.00001 -0.00001 2.59342 R13 2.07838 0.00001 0.00000 0.00002 0.00002 2.07840 R14 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R15 2.05959 0.00001 0.00000 0.00003 0.00003 2.05962 R16 2.05991 0.00001 0.00000 0.00003 0.00003 2.05994 R17 2.05578 0.00001 0.00000 0.00002 0.00002 2.05581 R18 2.05860 0.00001 0.00000 0.00002 0.00002 2.05862 R19 2.68761 0.00000 0.00000 -0.00002 -0.00002 2.68759 R20 1.82485 0.00001 0.00000 0.00002 0.00002 1.82486 R21 1.82538 -0.00001 0.00000 -0.00001 -0.00001 1.82537 A1 1.88492 0.00000 0.00000 -0.00001 -0.00001 1.88491 A2 1.90379 0.00000 0.00000 0.00001 0.00001 1.90380 A3 1.94508 0.00000 0.00000 -0.00002 -0.00002 1.94506 A4 1.89644 0.00000 0.00000 -0.00001 -0.00001 1.89643 A5 1.90663 0.00000 0.00000 0.00002 0.00002 1.90665 A6 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A7 1.95257 0.00000 0.00000 0.00003 0.00003 1.95259 A8 1.94134 0.00000 0.00000 0.00000 0.00000 1.94133 A9 1.78504 0.00000 0.00000 -0.00001 -0.00001 1.78503 A10 1.93824 0.00000 0.00000 0.00001 0.00001 1.93825 A11 1.92478 0.00000 0.00000 -0.00001 -0.00001 1.92477 A12 1.91631 0.00000 0.00000 -0.00002 -0.00002 1.91630 A13 1.88339 0.00000 0.00000 -0.00002 -0.00002 1.88337 A14 1.88148 0.00000 0.00000 0.00004 0.00004 1.88152 A15 2.02610 0.00000 0.00000 -0.00001 -0.00001 2.02609 A16 1.84411 0.00000 0.00000 0.00000 0.00000 1.84410 A17 1.92435 0.00000 0.00000 -0.00001 -0.00001 1.92434 A18 1.89551 0.00000 0.00000 0.00001 0.00001 1.89552 A19 2.09286 0.00001 0.00000 0.00011 0.00011 2.09297 A20 2.05160 0.00000 0.00000 -0.00003 -0.00003 2.05157 A21 1.97081 -0.00001 0.00000 -0.00005 -0.00005 1.97076 A22 1.94985 0.00000 0.00000 0.00000 0.00000 1.94986 A23 1.93366 0.00000 0.00000 -0.00002 -0.00002 1.93364 A24 1.93106 0.00000 0.00000 0.00001 0.00001 1.93107 A25 1.87696 0.00000 0.00000 0.00003 0.00003 1.87699 A26 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87261 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.91728 0.00000 0.00000 0.00002 0.00002 1.91730 A29 1.93650 0.00000 0.00000 0.00003 0.00003 1.93653 A30 1.92247 0.00000 0.00000 -0.00002 -0.00002 1.92246 A31 1.89471 0.00000 0.00000 -0.00002 -0.00002 1.89469 A32 1.89565 0.00000 0.00000 -0.00001 -0.00001 1.89563 A33 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A34 1.92787 0.00001 0.00000 0.00001 0.00001 1.92787 A35 1.78740 0.00001 0.00000 0.00005 0.00005 1.78744 A36 1.88527 0.00000 0.00000 0.00002 0.00002 1.88529 D1 0.98312 0.00000 0.00000 0.00014 0.00014 0.98326 D2 -3.12125 0.00000 0.00000 0.00017 0.00017 -3.12108 D3 -1.07654 0.00000 0.00000 0.00014 0.00014 -1.07639 D4 -1.09830 0.00000 0.00000 0.00015 0.00015 -1.09815 D5 1.08052 0.00000 0.00000 0.00018 0.00018 1.08070 D6 3.12523 0.00000 0.00000 0.00015 0.00015 3.12538 D7 3.10103 0.00000 0.00000 0.00014 0.00014 3.10117 D8 -1.00334 0.00000 0.00000 0.00017 0.00017 -1.00316 D9 1.04137 0.00000 0.00000 0.00015 0.00015 1.04152 D10 3.11993 0.00000 0.00000 0.00013 0.00013 3.12006 D11 1.13576 0.00000 0.00000 0.00013 0.00013 1.13589 D12 -0.99398 0.00000 0.00000 0.00010 0.00010 -0.99388 D13 0.93939 0.00000 0.00000 0.00011 0.00011 0.93950 D14 -1.04478 0.00000 0.00000 0.00011 0.00011 -1.04468 D15 3.10867 0.00000 0.00000 0.00007 0.00007 3.10874 D16 -1.18899 0.00000 0.00000 0.00013 0.00013 -1.18886 D17 3.11002 0.00000 0.00000 0.00013 0.00013 3.11015 D18 0.98028 0.00000 0.00000 0.00010 0.00010 0.98037 D19 -1.09244 0.00000 0.00000 0.00024 0.00024 -1.09220 D20 3.09566 0.00000 0.00000 0.00023 0.00023 3.09589 D21 0.99497 0.00000 0.00000 0.00022 0.00022 0.99519 D22 1.09441 0.00000 0.00000 0.00028 0.00028 1.09468 D23 -1.00068 0.00000 0.00000 0.00027 0.00027 -1.00041 D24 -3.10137 0.00000 0.00000 0.00026 0.00026 -3.10111 D25 -3.05547 0.00000 0.00000 0.00026 0.00026 -3.05521 D26 1.13263 0.00000 0.00000 0.00025 0.00025 1.13288 D27 -0.96806 0.00000 0.00000 0.00024 0.00024 -0.96782 D28 -3.09724 0.00000 0.00000 0.00007 0.00007 -3.09716 D29 1.10663 0.00000 0.00000 0.00005 0.00005 1.10668 D30 -1.03467 0.00000 0.00000 0.00006 0.00006 -1.03461 D31 2.90522 0.00000 0.00000 -0.00015 -0.00015 2.90507 D32 -0.86841 0.00000 0.00000 -0.00011 -0.00011 -0.86852 D33 -1.22996 0.00000 0.00000 -0.00019 -0.00019 -1.23015 D34 1.27960 0.00000 0.00000 -0.00015 -0.00015 1.27945 D35 0.78291 0.00000 0.00000 -0.00020 -0.00020 0.78272 D36 -2.99071 0.00000 0.00000 -0.00016 -0.00016 -2.99087 D37 1.27402 0.00000 0.00000 0.00086 0.00086 1.27488 D38 -0.81837 0.00000 0.00000 0.00083 0.00083 -0.81754 D39 -2.92399 0.00000 0.00000 0.00083 0.00083 -2.92316 D40 -1.26265 0.00000 0.00000 0.00082 0.00082 -1.26183 D41 2.92815 0.00000 0.00000 0.00079 0.00079 2.92894 D42 0.82253 0.00000 0.00000 0.00079 0.00079 0.82332 D43 0.64094 0.00000 0.00000 -0.00002 -0.00002 0.64092 D44 -3.09020 0.00000 0.00000 0.00008 0.00008 -3.09012 D45 -1.68320 0.00000 0.00000 -0.00020 -0.00020 -1.68340 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001607 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-8.878072D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.089 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R6 R(5,14) 1.52 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4517 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1016 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(6,9) 1.497 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4838 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3724 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0998 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0901 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0879 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4222 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9657 -DE/DX = 0.0 ! ! R21 R(21,22) 0.966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.998 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0791 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4451 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6582 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2419 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3469 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8739 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.2305 -DE/DX = 0.0 ! ! A9 A(2,5,18) 102.2751 -DE/DX = 0.0 ! ! A10 A(6,5,14) 111.0528 -DE/DX = 0.0 ! ! A11 A(6,5,18) 110.2817 -DE/DX = 0.0 ! ! A12 A(14,5,18) 109.7968 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9106 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.801 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.0869 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.6596 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2573 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6045 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.9119 -DE/DX = 0.0 ! ! A20 A(6,9,21) 117.5482 -DE/DX = 0.0 ! ! A21 A(10,9,21) 112.9191 -DE/DX = 0.0 ! ! A22 A(9,10,11) 111.7184 -DE/DX = 0.0 ! ! A23 A(9,10,12) 110.7904 -DE/DX = 0.0 ! ! A24 A(9,10,13) 110.6417 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.5418 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.2944 -DE/DX = 0.0 ! ! A27 A(12,10,13) 108.7103 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.852 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.953 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.1497 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.5587 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.6127 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.6596 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.4588 -DE/DX = 0.0 ! ! A35 A(18,19,20) 102.4104 -DE/DX = 0.0 ! ! A36 A(9,21,22) 108.0182 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.3285 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -178.8343 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -61.6811 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.9279 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 61.9092 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 179.0625 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.6759 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -57.4869 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 59.6664 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 178.759 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 65.0741 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -56.9509 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) 53.8233 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -59.8616 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 178.1134 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) -68.1243 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 178.1908 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) 56.1658 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -62.5922 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 177.3682 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 57.0075 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 62.7049 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -57.3348 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -177.6954 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -175.0653 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 64.895 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -55.4656 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) -177.4586 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) 63.405 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -59.282 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 166.4566 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) -49.7563 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -70.4717 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) 73.3155 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 44.8576 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -171.3553 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 72.996 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) -46.8889 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) -167.532 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -72.3444 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) 167.7707 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) 47.1276 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) 36.7231 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) -177.0552 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 17:56:34 2018.