Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343994/Gau-171962.inp" -scrdir="/scratch/7343994/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 171967. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-16ooh-avtz-14-ts126.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.74225 0.98342 1.24252 1 2.01454 1.68385 0.44871 1 1.09566 1.49797 1.96132 1 2.65546 0.66822 1.75774 6 1.05002 -0.25125 0.67452 1 0.83332 -0.97416 1.47135 6 -0.20974 0.03037 -0.19347 1 0.59931 0.11115 -1.26134 6 -1.17665 -1.11515 -0.4261 1 -0.57003 -1.98764 -0.69271 1 -1.80481 -0.88296 -1.29183 6 -2.06793 -1.42778 0.79161 1 -2.69991 -0.57202 1.04875 1 -2.72086 -2.27794 0.56382 1 -1.47377 -1.69325 1.67387 8 1.87604 -0.97645 -0.25303 8 1.8054 -0.2092 -1.4643 1 -1.81383 2.46464 -0.79143 8 -0.74788 1.25219 0.16301 8 -1.95141 1.51401 -0.62352 Add virtual bond connecting atoms C7 and H8 Dist= 2.54D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5252 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0975 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5555 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4383 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3422 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.517 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2643 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5411 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4356 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9751 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4614 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8217 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.568 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1813 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5922 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.9031 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.7091 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6369 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.3927 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 112.8106 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.3752 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 104.4485 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.3347 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 88.091 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.7137 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.3601 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.9177 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 112.7543 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 117.3237 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.4329 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.6039 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.0809 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.6188 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.1116 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.5463 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.6399 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.1606 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.7377 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.8126 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1423 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.2529 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.5971 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.2648 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.6889 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 109.894 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 98.6931 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 176.6977 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -55.7213 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 60.1058 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -62.0793 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 65.5017 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -178.6712 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.2398 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -175.1792 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -59.3521 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 89.2566 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -161.4625 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -24.2265 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -143.5333 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -34.2524 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 102.9836 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -32.9404 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 76.3405 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -146.4235 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -77.6147 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 162.1734 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 46.3555 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) 13.421 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -105.1504 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 123.6457 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -45.9661 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -161.3088 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 76.0468 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 51.5211 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -63.8216 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 173.534 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -179.8262 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 64.8311 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -57.8133 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -178.6449 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 85.0925 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -41.2216 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) 13.2475 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 61.8554 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -178.5661 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -59.2544 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.3454 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.7669 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.5448 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.4806 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.098 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.4096 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) -35.2365 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -139.9181 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742251 0.983416 1.242523 2 1 0 2.014541 1.683850 0.448707 3 1 0 1.095662 1.497965 1.961320 4 1 0 2.655457 0.668222 1.757739 5 6 0 1.050020 -0.251245 0.674518 6 1 0 0.833317 -0.974155 1.471350 7 6 0 -0.209738 0.030367 -0.193472 8 1 0 0.599307 0.111146 -1.261344 9 6 0 -1.176651 -1.115151 -0.426099 10 1 0 -0.570025 -1.987642 -0.692712 11 1 0 -1.804811 -0.882956 -1.291829 12 6 0 -2.067929 -1.427778 0.791606 13 1 0 -2.699906 -0.572015 1.048746 14 1 0 -2.720864 -2.277941 0.563819 15 1 0 -1.473767 -1.693252 1.673873 16 8 0 1.876041 -0.976446 -0.253030 17 8 0 1.805399 -0.209197 -1.464302 18 1 0 -1.813833 2.464640 -0.791434 19 8 0 -0.747877 1.252194 0.163012 20 8 0 -1.951413 1.514010 -0.623518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093112 0.000000 3 H 1.095220 1.779576 0.000000 4 H 1.094870 1.776468 1.778449 0.000000 5 C 1.525189 2.173910 2.172022 2.143879 0.000000 6 H 2.170393 3.083193 2.533826 2.469740 1.097497 7 C 2.603967 2.844963 2.915655 3.524688 1.555539 8 H 2.887304 2.720397 3.543332 3.694990 2.020404 9 C 3.963366 4.333982 4.206133 4.757585 2.629782 10 H 4.233077 4.632782 4.686988 4.843765 2.740244 11 H 4.742144 4.919899 4.966337 5.621389 3.523583 12 C 4.531518 5.144548 4.465032 5.257091 3.334598 13 H 4.710592 5.260702 4.418591 5.542632 3.782180 14 H 5.569244 6.175200 5.547643 6.245811 4.282443 15 H 4.206351 5.007409 4.107123 4.757529 3.073694 16 O 2.468935 2.754776 3.411018 2.712124 1.438253 17 O 2.958583 2.699439 3.892687 3.445869 2.268682 18 H 4.356230 4.099272 4.120349 5.449766 4.210309 19 O 2.727329 2.810498 2.587074 3.803533 2.398833 20 O 4.172145 4.111849 3.995787 5.254426 3.716130 6 7 8 9 10 6 H 0.000000 7 C 2.206504 0.000000 8 H 2.949620 1.342173 0.000000 9 C 2.767700 1.516986 2.314188 0.000000 10 H 2.771225 2.109836 2.468925 1.095590 0.000000 11 H 3.821413 2.141216 2.601721 1.094526 1.761808 12 C 3.014142 2.559187 3.700951 1.541077 2.181826 13 H 3.581058 2.847263 4.085099 2.188714 3.094038 14 H 3.893029 3.493927 4.479117 2.171776 2.507838 15 H 2.425026 2.838240 4.021068 2.198263 2.550321 16 O 2.015134 2.316828 1.956937 3.060739 2.683109 17 O 3.185617 2.394405 1.264306 3.285002 3.066082 18 H 4.894171 2.975964 3.403380 3.654364 4.623810 19 O 3.027962 1.381859 2.268410 2.476938 3.355657 20 O 4.281841 2.327997 2.980104 2.748039 3.764915 11 12 13 14 15 11 H 0.000000 12 C 2.169508 0.000000 13 H 2.525108 1.094462 0.000000 14 H 2.495709 1.095896 1.773634 0.000000 15 H 3.092177 1.096312 1.775211 1.768992 0.000000 16 O 3.825770 4.104859 4.774670 4.846923 3.930392 17 O 3.676590 4.645076 5.171539 5.374015 4.775300 18 H 3.384801 4.209691 3.659599 5.015126 4.845766 19 O 2.791512 3.052854 2.814726 4.063887 3.388992 20 O 2.492705 3.266538 2.776366 4.047310 3.974001 16 17 18 19 20 16 O 0.000000 17 O 1.435563 0.000000 18 H 5.074064 4.549835 0.000000 19 O 3.467690 3.361998 1.875435 0.000000 20 O 4.581379 4.217819 0.975101 1.461395 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742251 0.983416 1.242523 2 1 0 2.014541 1.683851 0.448707 3 1 0 1.095662 1.497965 1.961320 4 1 0 2.655457 0.668223 1.757739 5 6 0 1.050020 -0.251245 0.674518 6 1 0 0.833317 -0.974155 1.471350 7 6 0 -0.209738 0.030367 -0.193472 8 1 0 0.599307 0.111146 -1.261344 9 6 0 -1.176651 -1.115151 -0.426099 10 1 0 -0.570024 -1.987642 -0.692712 11 1 0 -1.804811 -0.882957 -1.291829 12 6 0 -2.067929 -1.427779 0.791606 13 1 0 -2.699906 -0.572016 1.048746 14 1 0 -2.720863 -2.277942 0.563819 15 1 0 -1.473766 -1.693252 1.673873 16 8 0 1.876041 -0.976446 -0.253030 17 8 0 1.805399 -0.209197 -1.464302 18 1 0 -1.813834 2.464639 -0.791434 19 8 0 -0.747877 1.252194 0.163012 20 8 0 -1.951413 1.514009 -0.623518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0380852 1.1786074 1.0332720 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.7517635775 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.7398891828 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.807553772 A.U. after 20 cycles NFock= 20 Conv=0.86D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7602 S= 0.5051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7602, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.93352880D+02 **** Warning!!: The largest beta MO coefficient is 0.94342265D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-01 1.01D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-02 1.79D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D-04 5.74D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-05 6.80D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.43D-07 6.71D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-09 6.49D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.14D-11 3.93D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.90D-13 3.80D-08. 12 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-14 6.62D-09. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.15D-15 2.78D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-15 4.13D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-15 4.79D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.94D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 471 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36340 -19.34370 -19.30874 -19.29909 -10.38030 Alpha occ. eigenvalues -- -10.36451 -10.30451 -10.29004 -10.28437 -1.26429 Alpha occ. eigenvalues -- -1.21777 -1.06619 -0.97677 -0.89864 -0.85454 Alpha occ. eigenvalues -- -0.79533 -0.72792 -0.67790 -0.64238 -0.63778 Alpha occ. eigenvalues -- -0.59590 -0.57148 -0.55162 -0.54425 -0.53145 Alpha occ. eigenvalues -- -0.49913 -0.48728 -0.48568 -0.47158 -0.46321 Alpha occ. eigenvalues -- -0.45465 -0.44218 -0.42631 -0.42534 -0.40082 Alpha occ. eigenvalues -- -0.33240 -0.30894 Alpha virt. eigenvalues -- 0.02298 0.03255 0.03530 0.04550 0.04934 Alpha virt. eigenvalues -- 0.05427 0.05762 0.06025 0.06265 0.06784 Alpha virt. eigenvalues -- 0.07864 0.08374 0.09779 0.10526 0.10721 Alpha virt. eigenvalues -- 0.11571 0.11760 0.12280 0.12707 0.12896 Alpha virt. eigenvalues -- 0.13120 0.13874 0.14503 0.14723 0.15309 Alpha virt. eigenvalues -- 0.15366 0.15726 0.16010 0.16466 0.17070 Alpha virt. eigenvalues -- 0.18511 0.19265 0.19457 0.19955 0.20470 Alpha virt. eigenvalues -- 0.21272 0.21584 0.21846 0.22337 0.22914 Alpha virt. eigenvalues -- 0.23388 0.24261 0.24592 0.25014 0.25468 Alpha virt. eigenvalues -- 0.25790 0.26610 0.27348 0.27761 0.28176 Alpha virt. eigenvalues -- 0.28273 0.29013 0.29693 0.29973 0.30623 Alpha virt. eigenvalues -- 0.31195 0.31665 0.32519 0.32766 0.33055 Alpha virt. eigenvalues -- 0.33500 0.33813 0.34410 0.34842 0.35676 Alpha virt. eigenvalues -- 0.36079 0.37058 0.37451 0.37619 0.38264 Alpha virt. eigenvalues -- 0.38734 0.38863 0.39750 0.40150 0.40591 Alpha virt. eigenvalues -- 0.40604 0.40882 0.41003 0.42059 0.42816 Alpha virt. eigenvalues -- 0.43068 0.43172 0.43479 0.44222 0.44467 Alpha virt. eigenvalues -- 0.44679 0.45648 0.45878 0.46135 0.47046 Alpha virt. eigenvalues -- 0.47634 0.48356 0.49062 0.49681 0.50075 Alpha virt. eigenvalues -- 0.50969 0.51558 0.52278 0.52592 0.52894 Alpha virt. eigenvalues -- 0.53386 0.54038 0.54753 0.54776 0.55251 Alpha virt. eigenvalues -- 0.56210 0.56626 0.57565 0.57849 0.58111 Alpha virt. eigenvalues -- 0.59037 0.59348 0.60587 0.60923 0.61585 Alpha virt. eigenvalues -- 0.62464 0.62660 0.64338 0.64641 0.65225 Alpha virt. eigenvalues -- 0.65939 0.66895 0.67705 0.68595 0.68843 Alpha virt. eigenvalues -- 0.69987 0.71177 0.71886 0.72562 0.73392 Alpha virt. eigenvalues -- 0.74558 0.74726 0.75520 0.75999 0.76690 Alpha virt. eigenvalues -- 0.76812 0.77877 0.78468 0.78925 0.79233 Alpha virt. eigenvalues -- 0.80139 0.81124 0.81541 0.82274 0.82987 Alpha virt. eigenvalues -- 0.83401 0.84587 0.84822 0.85332 0.85681 Alpha virt. eigenvalues -- 0.86497 0.86987 0.87580 0.87873 0.88890 Alpha virt. eigenvalues -- 0.90070 0.90502 0.90786 0.91601 0.91995 Alpha virt. eigenvalues -- 0.93206 0.93337 0.93898 0.94529 0.95031 Alpha virt. eigenvalues -- 0.95885 0.96257 0.97114 0.97708 0.98068 Alpha virt. eigenvalues -- 0.98645 0.99497 1.00128 1.00777 1.01562 Alpha virt. eigenvalues -- 1.01832 1.02524 1.03272 1.03523 1.04267 Alpha virt. eigenvalues -- 1.05556 1.05870 1.06486 1.07084 1.08278 Alpha virt. eigenvalues -- 1.08526 1.09478 1.10004 1.10715 1.11184 Alpha virt. eigenvalues -- 1.12238 1.12779 1.13319 1.13964 1.14671 Alpha virt. eigenvalues -- 1.15368 1.16251 1.16575 1.17630 1.17931 Alpha virt. eigenvalues -- 1.19124 1.19696 1.19986 1.21261 1.21659 Alpha virt. eigenvalues -- 1.22956 1.23806 1.24035 1.26022 1.26127 Alpha virt. eigenvalues -- 1.27023 1.27938 1.28654 1.29004 1.29965 Alpha virt. eigenvalues -- 1.30570 1.31354 1.32082 1.33318 1.34668 Alpha virt. eigenvalues -- 1.35404 1.36149 1.36453 1.37929 1.38319 Alpha virt. eigenvalues -- 1.38957 1.40332 1.40610 1.41240 1.42013 Alpha virt. eigenvalues -- 1.42665 1.43342 1.44410 1.46007 1.46480 Alpha virt. eigenvalues -- 1.47643 1.48491 1.49769 1.50455 1.50834 Alpha virt. eigenvalues -- 1.51791 1.52440 1.52849 1.54158 1.54336 Alpha virt. eigenvalues -- 1.54959 1.55662 1.56519 1.57276 1.57966 Alpha virt. eigenvalues -- 1.58267 1.59113 1.59555 1.60039 1.61722 Alpha virt. eigenvalues -- 1.62237 1.62581 1.63402 1.63529 1.64179 Alpha virt. eigenvalues -- 1.65083 1.65665 1.66803 1.67867 1.68495 Alpha virt. eigenvalues -- 1.68894 1.69642 1.70177 1.70769 1.71959 Alpha virt. eigenvalues -- 1.73345 1.74223 1.74323 1.74967 1.76229 Alpha virt. eigenvalues -- 1.76532 1.77625 1.78732 1.78822 1.80211 Alpha virt. eigenvalues -- 1.82363 1.82716 1.83593 1.84323 1.85290 Alpha virt. eigenvalues -- 1.86326 1.87099 1.88400 1.88999 1.89475 Alpha virt. eigenvalues -- 1.90531 1.91269 1.91822 1.93839 1.95018 Alpha virt. eigenvalues -- 1.95310 1.95759 1.96939 1.98417 1.99273 Alpha virt. eigenvalues -- 2.00940 2.01960 2.02314 2.03573 2.04985 Alpha virt. eigenvalues -- 2.06837 2.08267 2.08735 2.09873 2.10301 Alpha virt. eigenvalues -- 2.10868 2.11716 2.12485 2.14528 2.14688 Alpha virt. eigenvalues -- 2.15591 2.16428 2.18088 2.18991 2.20131 Alpha virt. eigenvalues -- 2.20348 2.23065 2.23717 2.25236 2.26339 Alpha virt. eigenvalues -- 2.27670 2.27932 2.29193 2.30058 2.31155 Alpha virt. eigenvalues -- 2.32252 2.33701 2.34622 2.35318 2.37595 Alpha virt. eigenvalues -- 2.38571 2.39685 2.41885 2.42945 2.43632 Alpha virt. eigenvalues -- 2.44691 2.45934 2.46958 2.48071 2.50263 Alpha virt. eigenvalues -- 2.52994 2.53298 2.55166 2.56541 2.58743 Alpha virt. eigenvalues -- 2.59726 2.63436 2.64964 2.65657 2.67403 Alpha virt. eigenvalues -- 2.68437 2.70186 2.71192 2.72911 2.76348 Alpha virt. eigenvalues -- 2.78294 2.78895 2.79878 2.82867 2.84415 Alpha virt. eigenvalues -- 2.84703 2.87098 2.87982 2.90858 2.93211 Alpha virt. eigenvalues -- 2.93563 2.96499 2.97140 2.98936 3.02104 Alpha virt. eigenvalues -- 3.03027 3.03351 3.05310 3.09577 3.11275 Alpha virt. eigenvalues -- 3.12576 3.15282 3.18073 3.19296 3.21374 Alpha virt. eigenvalues -- 3.22155 3.23488 3.25303 3.27675 3.29190 Alpha virt. eigenvalues -- 3.29500 3.31563 3.32940 3.33432 3.36655 Alpha virt. eigenvalues -- 3.37306 3.39629 3.39970 3.41002 3.42343 Alpha virt. eigenvalues -- 3.43430 3.44886 3.46788 3.47093 3.47821 Alpha virt. eigenvalues -- 3.49023 3.51433 3.52506 3.53583 3.54260 Alpha virt. eigenvalues -- 3.55488 3.56298 3.56711 3.58757 3.60309 Alpha virt. eigenvalues -- 3.61256 3.62995 3.64125 3.65600 3.66825 Alpha virt. eigenvalues -- 3.68156 3.68862 3.69411 3.71232 3.72025 Alpha virt. eigenvalues -- 3.73351 3.74845 3.76906 3.77717 3.79247 Alpha virt. eigenvalues -- 3.80327 3.81742 3.83497 3.83741 3.86214 Alpha virt. eigenvalues -- 3.87432 3.88944 3.89121 3.91653 3.92094 Alpha virt. eigenvalues -- 3.93512 3.94120 3.95862 3.96795 3.98598 Alpha virt. eigenvalues -- 4.02194 4.02559 4.03282 4.03886 4.05149 Alpha virt. eigenvalues -- 4.05749 4.07002 4.08439 4.08849 4.09424 Alpha virt. eigenvalues -- 4.11183 4.12886 4.14131 4.16908 4.17314 Alpha virt. eigenvalues -- 4.20495 4.21372 4.22625 4.24107 4.25104 Alpha virt. eigenvalues -- 4.27258 4.29850 4.31405 4.32113 4.33550 Alpha virt. eigenvalues -- 4.35649 4.37843 4.38317 4.39432 4.40791 Alpha virt. eigenvalues -- 4.41622 4.43174 4.44061 4.46014 4.48146 Alpha virt. eigenvalues -- 4.49048 4.50027 4.51650 4.53077 4.55685 Alpha virt. eigenvalues -- 4.56482 4.58394 4.60066 4.60874 4.62285 Alpha virt. eigenvalues -- 4.63102 4.63388 4.65067 4.66468 4.66663 Alpha virt. eigenvalues -- 4.68652 4.71182 4.71499 4.74152 4.75712 Alpha virt. eigenvalues -- 4.78359 4.80776 4.82315 4.84799 4.85478 Alpha virt. eigenvalues -- 4.87164 4.89001 4.91135 4.93689 4.95865 Alpha virt. eigenvalues -- 4.96447 4.97467 4.98645 4.99695 5.00916 Alpha virt. eigenvalues -- 5.01645 5.04060 5.04860 5.07949 5.09315 Alpha virt. eigenvalues -- 5.11795 5.12453 5.13909 5.16564 5.17560 Alpha virt. eigenvalues -- 5.19127 5.20804 5.21483 5.22284 5.23051 Alpha virt. eigenvalues -- 5.26876 5.27246 5.30024 5.34454 5.36223 Alpha virt. eigenvalues -- 5.37725 5.39351 5.40486 5.44380 5.45873 Alpha virt. eigenvalues -- 5.47339 5.48806 5.50679 5.52863 5.55205 Alpha virt. eigenvalues -- 5.59310 5.60427 5.61402 5.61951 5.70525 Alpha virt. eigenvalues -- 5.72484 5.78386 5.84219 5.85962 5.86243 Alpha virt. eigenvalues -- 5.88073 5.91479 5.93020 5.93914 5.96309 Alpha virt. eigenvalues -- 5.98632 6.00931 6.03312 6.12681 6.13868 Alpha virt. eigenvalues -- 6.18127 6.18726 6.26726 6.26999 6.30554 Alpha virt. eigenvalues -- 6.34986 6.40477 6.41308 6.47406 6.49127 Alpha virt. eigenvalues -- 6.50262 6.53496 6.56307 6.57197 6.60626 Alpha virt. eigenvalues -- 6.63185 6.63971 6.65931 6.68617 6.70511 Alpha virt. eigenvalues -- 6.72596 6.73170 6.74943 6.79123 6.81317 Alpha virt. eigenvalues -- 6.86696 6.87598 6.90901 6.91579 6.94213 Alpha virt. eigenvalues -- 6.96109 6.98547 7.00471 7.01518 7.05255 Alpha virt. eigenvalues -- 7.06476 7.08840 7.09799 7.14150 7.18752 Alpha virt. eigenvalues -- 7.23186 7.27311 7.29461 7.33187 7.42404 Alpha virt. eigenvalues -- 7.47928 7.53478 7.53910 7.62244 7.70653 Alpha virt. eigenvalues -- 7.84391 7.89241 7.93831 8.11057 8.30479 Alpha virt. eigenvalues -- 8.36976 13.90266 14.75444 14.91795 15.48141 Alpha virt. eigenvalues -- 16.91843 17.28158 17.62416 18.62002 18.90216 Beta occ. eigenvalues -- -19.35987 -19.34349 -19.30824 -19.28812 -10.37353 Beta occ. eigenvalues -- -10.36457 -10.30436 -10.28944 -10.28439 -1.25871 Beta occ. eigenvalues -- -1.20675 -1.06066 -0.95775 -0.89194 -0.85095 Beta occ. eigenvalues -- -0.78630 -0.72522 -0.67076 -0.63919 -0.61618 Beta occ. eigenvalues -- -0.58864 -0.56598 -0.54280 -0.53645 -0.52921 Beta occ. eigenvalues -- -0.49313 -0.48095 -0.47731 -0.46803 -0.45371 Beta occ. eigenvalues -- -0.44479 -0.43923 -0.41660 -0.41558 -0.38045 Beta occ. eigenvalues -- -0.31891 Beta virt. eigenvalues -- -0.04925 0.02379 0.03319 0.03582 0.04589 Beta virt. eigenvalues -- 0.05070 0.05487 0.05853 0.06081 0.06428 Beta virt. eigenvalues -- 0.06832 0.07912 0.08447 0.10006 0.10610 Beta virt. eigenvalues -- 0.10810 0.11614 0.11801 0.12464 0.12843 Beta virt. eigenvalues -- 0.12944 0.13344 0.13955 0.14569 0.14777 Beta virt. eigenvalues -- 0.15370 0.15401 0.15793 0.16107 0.16611 Beta virt. eigenvalues -- 0.17115 0.18643 0.19390 0.19633 0.20136 Beta virt. eigenvalues -- 0.20812 0.21378 0.21700 0.21992 0.22443 Beta virt. eigenvalues -- 0.23066 0.23565 0.24414 0.24869 0.25163 Beta virt. eigenvalues -- 0.25782 0.25974 0.26864 0.27447 0.27896 Beta virt. eigenvalues -- 0.28281 0.28419 0.29092 0.29810 0.30224 Beta virt. eigenvalues -- 0.30751 0.31391 0.31935 0.32601 0.32988 Beta virt. eigenvalues -- 0.33417 0.33714 0.34060 0.34538 0.34966 Beta virt. eigenvalues -- 0.35842 0.36242 0.37212 0.37586 0.37783 Beta virt. eigenvalues -- 0.38366 0.38842 0.38997 0.39823 0.40247 Beta virt. eigenvalues -- 0.40631 0.40786 0.40970 0.41222 0.42166 Beta virt. eigenvalues -- 0.42870 0.43190 0.43263 0.43558 0.44456 Beta virt. eigenvalues -- 0.44548 0.45031 0.45767 0.45935 0.46252 Beta virt. eigenvalues -- 0.47114 0.47688 0.48451 0.49234 0.49778 Beta virt. eigenvalues -- 0.50137 0.51025 0.51672 0.52328 0.52651 Beta virt. eigenvalues -- 0.53194 0.53437 0.54165 0.54866 0.54988 Beta virt. eigenvalues -- 0.55365 0.56272 0.56717 0.57616 0.57941 Beta virt. eigenvalues -- 0.58191 0.59164 0.59392 0.60691 0.61050 Beta virt. eigenvalues -- 0.61723 0.62591 0.62820 0.64404 0.64750 Beta virt. eigenvalues -- 0.65328 0.66063 0.66975 0.67862 0.68690 Beta virt. eigenvalues -- 0.68965 0.70092 0.71319 0.71945 0.72645 Beta virt. eigenvalues -- 0.73472 0.74722 0.74804 0.75599 0.76073 Beta virt. eigenvalues -- 0.76788 0.76900 0.77989 0.78540 0.79026 Beta virt. eigenvalues -- 0.79273 0.80212 0.81292 0.81620 0.82416 Beta virt. eigenvalues -- 0.83069 0.83491 0.84689 0.84933 0.85392 Beta virt. eigenvalues -- 0.85749 0.86551 0.87079 0.87798 0.87984 Beta virt. eigenvalues -- 0.88998 0.90119 0.90548 0.90849 0.91626 Beta virt. eigenvalues -- 0.92068 0.93286 0.93473 0.93977 0.94634 Beta virt. eigenvalues -- 0.95122 0.96003 0.96471 0.97217 0.97761 Beta virt. eigenvalues -- 0.98131 0.98791 0.99593 1.00416 1.00812 Beta virt. eigenvalues -- 1.01683 1.01969 1.02667 1.03359 1.03610 Beta virt. eigenvalues -- 1.04335 1.05724 1.05973 1.06542 1.07277 Beta virt. eigenvalues -- 1.08340 1.08610 1.09541 1.10070 1.10827 Beta virt. eigenvalues -- 1.11258 1.12379 1.12930 1.13345 1.14028 Beta virt. eigenvalues -- 1.14744 1.15430 1.16343 1.16724 1.17698 Beta virt. eigenvalues -- 1.17975 1.19240 1.19769 1.20070 1.21385 Beta virt. eigenvalues -- 1.21746 1.23023 1.23873 1.24103 1.26080 Beta virt. eigenvalues -- 1.26257 1.27106 1.28021 1.28747 1.29069 Beta virt. eigenvalues -- 1.30037 1.30665 1.31429 1.32164 1.33417 Beta virt. eigenvalues -- 1.34748 1.35509 1.36280 1.36520 1.37976 Beta virt. eigenvalues -- 1.38426 1.39075 1.40433 1.40736 1.41334 Beta virt. eigenvalues -- 1.42164 1.42731 1.43548 1.44608 1.46047 Beta virt. eigenvalues -- 1.46626 1.47792 1.48617 1.49886 1.50510 Beta virt. eigenvalues -- 1.50965 1.51880 1.52587 1.52963 1.54311 Beta virt. eigenvalues -- 1.54465 1.55079 1.55757 1.56742 1.57370 Beta virt. eigenvalues -- 1.58078 1.58445 1.59220 1.59689 1.60108 Beta virt. eigenvalues -- 1.61809 1.62342 1.62659 1.63555 1.63683 Beta virt. eigenvalues -- 1.64293 1.65223 1.65757 1.66930 1.68000 Beta virt. eigenvalues -- 1.68647 1.69058 1.69762 1.70296 1.70911 Beta virt. eigenvalues -- 1.72159 1.73634 1.74500 1.74546 1.75103 Beta virt. eigenvalues -- 1.76354 1.76642 1.77850 1.78839 1.78931 Beta virt. eigenvalues -- 1.80426 1.82574 1.82914 1.83765 1.84421 Beta virt. eigenvalues -- 1.85345 1.86466 1.87256 1.88570 1.89178 Beta virt. eigenvalues -- 1.89597 1.90682 1.91415 1.92238 1.94015 Beta virt. eigenvalues -- 1.95105 1.95527 1.95983 1.97091 1.98637 Beta virt. eigenvalues -- 1.99391 2.01032 2.02095 2.02559 2.03782 Beta virt. eigenvalues -- 2.05113 2.07028 2.08651 2.08937 2.10082 Beta virt. eigenvalues -- 2.10488 2.10978 2.11854 2.12633 2.14654 Beta virt. eigenvalues -- 2.14855 2.15678 2.16599 2.18303 2.19175 Beta virt. eigenvalues -- 2.20255 2.20574 2.23339 2.23968 2.25368 Beta virt. eigenvalues -- 2.26795 2.27922 2.28134 2.29502 2.30388 Beta virt. eigenvalues -- 2.31458 2.32521 2.33889 2.34824 2.35692 Beta virt. eigenvalues -- 2.37746 2.38776 2.39913 2.42183 2.43247 Beta virt. eigenvalues -- 2.44005 2.45024 2.46418 2.47186 2.48372 Beta virt. eigenvalues -- 2.50485 2.53287 2.53513 2.55466 2.56860 Beta virt. eigenvalues -- 2.58970 2.59974 2.63831 2.65217 2.65901 Beta virt. eigenvalues -- 2.67639 2.68758 2.70396 2.71414 2.73086 Beta virt. eigenvalues -- 2.76525 2.78477 2.79135 2.80275 2.83113 Beta virt. eigenvalues -- 2.84756 2.85025 2.87309 2.88253 2.91090 Beta virt. eigenvalues -- 2.93464 2.93867 2.96847 2.97557 2.99417 Beta virt. eigenvalues -- 3.02394 3.03275 3.03911 3.05587 3.09966 Beta virt. eigenvalues -- 3.11563 3.12963 3.15602 3.18351 3.19554 Beta virt. eigenvalues -- 3.21568 3.22555 3.23838 3.25494 3.27900 Beta virt. eigenvalues -- 3.29501 3.29695 3.31886 3.33323 3.33809 Beta virt. eigenvalues -- 3.36910 3.37458 3.39985 3.40167 3.41304 Beta virt. eigenvalues -- 3.42595 3.43652 3.45081 3.46933 3.47282 Beta virt. eigenvalues -- 3.48216 3.49196 3.51696 3.52827 3.53815 Beta virt. eigenvalues -- 3.54421 3.55870 3.56654 3.56930 3.58967 Beta virt. eigenvalues -- 3.60542 3.61641 3.63356 3.64426 3.66059 Beta virt. eigenvalues -- 3.67042 3.68392 3.69225 3.69844 3.71417 Beta virt. eigenvalues -- 3.72130 3.73532 3.75005 3.77119 3.78128 Beta virt. eigenvalues -- 3.79437 3.80585 3.82049 3.83816 3.84019 Beta virt. eigenvalues -- 3.86668 3.87739 3.89140 3.89472 3.91852 Beta virt. eigenvalues -- 3.92677 3.93858 3.94314 3.96193 3.96987 Beta virt. eigenvalues -- 3.98771 4.02375 4.02683 4.03738 4.04109 Beta virt. eigenvalues -- 4.05370 4.06056 4.07147 4.08728 4.09034 Beta virt. eigenvalues -- 4.09716 4.11509 4.13112 4.14448 4.17253 Beta virt. eigenvalues -- 4.17553 4.20854 4.21945 4.22903 4.24403 Beta virt. eigenvalues -- 4.25385 4.27586 4.30046 4.31764 4.32251 Beta virt. eigenvalues -- 4.33893 4.36391 4.38061 4.38729 4.39775 Beta virt. eigenvalues -- 4.41490 4.41881 4.43427 4.44225 4.46460 Beta virt. eigenvalues -- 4.48584 4.49300 4.50361 4.51884 4.53230 Beta virt. eigenvalues -- 4.55811 4.56639 4.58654 4.60326 4.61048 Beta virt. eigenvalues -- 4.62368 4.63264 4.63580 4.65214 4.66668 Beta virt. eigenvalues -- 4.66813 4.68865 4.71323 4.71752 4.74363 Beta virt. eigenvalues -- 4.75778 4.78812 4.80821 4.82725 4.85066 Beta virt. eigenvalues -- 4.85833 4.87350 4.89197 4.91387 4.93848 Beta virt. eigenvalues -- 4.96092 4.96648 4.97642 4.98735 4.99894 Beta virt. eigenvalues -- 5.01052 5.01727 5.04300 5.04989 5.08105 Beta virt. eigenvalues -- 5.09448 5.11915 5.12637 5.13983 5.16701 Beta virt. eigenvalues -- 5.17832 5.19266 5.20926 5.21630 5.22474 Beta virt. eigenvalues -- 5.23194 5.26993 5.27396 5.30179 5.34589 Beta virt. eigenvalues -- 5.36446 5.37892 5.39491 5.40668 5.44463 Beta virt. eigenvalues -- 5.46221 5.47756 5.48910 5.50821 5.52998 Beta virt. eigenvalues -- 5.55444 5.59507 5.60664 5.61564 5.62238 Beta virt. eigenvalues -- 5.71111 5.72793 5.78656 5.84488 5.86320 Beta virt. eigenvalues -- 5.86976 5.88106 5.91702 5.93120 5.94050 Beta virt. eigenvalues -- 5.96355 5.98799 6.01091 6.03520 6.13087 Beta virt. eigenvalues -- 6.14042 6.19163 6.19509 6.26985 6.27470 Beta virt. eigenvalues -- 6.30984 6.35281 6.40634 6.41433 6.48404 Beta virt. eigenvalues -- 6.49347 6.50378 6.53786 6.56519 6.57570 Beta virt. eigenvalues -- 6.61647 6.63736 6.64497 6.66951 6.69642 Beta virt. eigenvalues -- 6.70720 6.73493 6.73777 6.75669 6.79852 Beta virt. eigenvalues -- 6.81643 6.87345 6.88454 6.91280 6.91831 Beta virt. eigenvalues -- 6.94549 6.96999 6.99279 7.01382 7.01973 Beta virt. eigenvalues -- 7.06753 7.08152 7.09336 7.10500 7.15721 Beta virt. eigenvalues -- 7.19420 7.24348 7.28491 7.30140 7.34162 Beta virt. eigenvalues -- 7.43229 7.48838 7.54326 7.55038 7.63407 Beta virt. eigenvalues -- 7.71546 7.85262 7.89833 7.95558 8.11223 Beta virt. eigenvalues -- 8.30773 8.37462 13.91640 14.75864 14.91920 Beta virt. eigenvalues -- 15.48314 16.92081 17.28330 17.62628 18.62283 Beta virt. eigenvalues -- 18.90486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.341184 0.367538 0.350514 0.501821 -0.408607 -0.178427 2 H 0.367538 0.393131 -0.018345 -0.000935 -0.065290 0.008455 3 H 0.350514 -0.018345 0.349253 0.004589 0.030391 -0.000684 4 H 0.501821 -0.000935 0.004589 0.400346 -0.047249 -0.038081 5 C -0.408607 -0.065290 0.030391 -0.047249 6.352780 0.236630 6 H -0.178427 0.008455 -0.000684 -0.038081 0.236630 0.669834 7 C 0.121379 -0.000211 0.004869 -0.018585 -0.428095 -0.027564 8 H -0.025996 -0.011341 -0.001670 -0.007392 -0.074816 0.041906 9 C -0.015306 -0.004385 -0.001505 0.005326 0.122380 -0.047693 10 H 0.003240 0.000868 0.000192 0.000639 0.062115 -0.036989 11 H -0.005462 -0.000573 -0.000120 0.000271 0.004829 0.005414 12 C 0.005307 -0.000778 0.002707 -0.000520 -0.071554 -0.003676 13 H 0.002917 0.000330 0.000436 -0.000124 -0.003001 -0.001337 14 H 0.001028 -0.000107 0.000155 0.000110 -0.010827 0.000321 15 H 0.005093 0.000002 0.000313 -0.000187 -0.010570 0.001560 16 O 0.096255 0.009005 -0.008129 0.013367 -0.340380 -0.024403 17 O -0.008069 0.013587 -0.001669 -0.005744 0.006519 0.010033 18 H -0.000248 -0.000473 -0.000159 -0.000038 -0.003127 0.000363 19 O -0.006756 0.000481 0.007741 0.005825 0.068118 -0.029220 20 O -0.011964 -0.004665 -0.003427 0.000459 0.027132 0.000086 7 8 9 10 11 12 1 C 0.121379 -0.025996 -0.015306 0.003240 -0.005462 0.005307 2 H -0.000211 -0.011341 -0.004385 0.000868 -0.000573 -0.000778 3 H 0.004869 -0.001670 -0.001505 0.000192 -0.000120 0.002707 4 H -0.018585 -0.007392 0.005326 0.000639 0.000271 -0.000520 5 C -0.428095 -0.074816 0.122380 0.062115 0.004829 -0.071554 6 H -0.027564 0.041906 -0.047693 -0.036989 0.005414 -0.003676 7 C 6.384875 0.108423 -0.096666 -0.119858 -0.057307 0.085778 8 H 0.108423 0.597677 -0.062500 -0.084581 -0.022405 0.014341 9 C -0.096666 -0.062500 5.584655 0.356746 0.452665 0.003883 10 H -0.119858 -0.084581 0.356746 0.756184 -0.127003 -0.082033 11 H -0.057307 -0.022405 0.452665 -0.127003 0.585667 -0.028210 12 C 0.085778 0.014341 0.003883 -0.082033 -0.028210 5.896045 13 H -0.026309 -0.001260 -0.001431 0.017098 -0.019382 0.374269 14 H 0.005732 0.001615 -0.031473 -0.016452 -0.001642 0.448227 15 H 0.006900 0.003591 0.019216 -0.019425 0.003437 0.349277 16 O 0.110782 0.012102 -0.021654 -0.013007 0.005439 0.011336 17 O -0.263182 0.102369 0.041541 0.038198 -0.010543 -0.005953 18 H -0.005887 0.008932 0.013270 -0.001598 0.000182 -0.002792 19 O -0.357378 -0.003684 0.025265 0.002382 0.000220 0.014540 20 O -0.126114 0.036163 -0.059762 0.013723 -0.024300 0.001157 13 14 15 16 17 18 1 C 0.002917 0.001028 0.005093 0.096255 -0.008069 -0.000248 2 H 0.000330 -0.000107 0.000002 0.009005 0.013587 -0.000473 3 H 0.000436 0.000155 0.000313 -0.008129 -0.001669 -0.000159 4 H -0.000124 0.000110 -0.000187 0.013367 -0.005744 -0.000038 5 C -0.003001 -0.010827 -0.010570 -0.340380 0.006519 -0.003127 6 H -0.001337 0.000321 0.001560 -0.024403 0.010033 0.000363 7 C -0.026309 0.005732 0.006900 0.110782 -0.263182 -0.005887 8 H -0.001260 0.001615 0.003591 0.012102 0.102369 0.008932 9 C -0.001431 -0.031473 0.019216 -0.021654 0.041541 0.013270 10 H 0.017098 -0.016452 -0.019425 -0.013007 0.038198 -0.001598 11 H -0.019382 -0.001642 0.003437 0.005439 -0.010543 0.000182 12 C 0.374269 0.448227 0.349277 0.011336 -0.005953 -0.002792 13 H 0.360436 0.009701 -0.007829 -0.000654 0.000089 0.000702 14 H 0.009701 0.349601 -0.004897 0.000566 0.000138 -0.000110 15 H -0.007829 -0.004897 0.378878 -0.003482 -0.000450 -0.000062 16 O -0.000654 0.000566 -0.003482 8.851506 -0.169123 -0.000031 17 O 0.000089 0.000138 -0.000450 -0.169123 8.739272 0.000669 18 H 0.000702 -0.000110 -0.000062 -0.000031 0.000669 0.677396 19 O 0.021686 0.001013 -0.000531 0.009121 -0.001486 0.046209 20 O -0.007929 -0.001589 -0.000761 -0.000823 0.008141 0.121287 19 20 1 C -0.006756 -0.011964 2 H 0.000481 -0.004665 3 H 0.007741 -0.003427 4 H 0.005825 0.000459 5 C 0.068118 0.027132 6 H -0.029220 0.000086 7 C -0.357378 -0.126114 8 H -0.003684 0.036163 9 C 0.025265 -0.059762 10 H 0.002382 0.013723 11 H 0.000220 -0.024300 12 C 0.014540 0.001157 13 H 0.021686 -0.007929 14 H 0.001013 -0.001589 15 H -0.000531 -0.000761 16 O 0.009121 -0.000823 17 O -0.001486 0.008141 18 H 0.046209 0.121287 19 O 8.891347 -0.160994 20 O -0.160994 8.460481 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.003178 -0.000872 0.001643 -0.002572 -0.002993 0.001906 2 H -0.000872 -0.001897 -0.000076 0.000927 0.006396 -0.000715 3 H 0.001643 -0.000076 0.001760 -0.001667 -0.007744 0.000148 4 H -0.002572 0.000927 -0.001667 0.003491 0.003372 0.000329 5 C -0.002993 0.006396 -0.007744 0.003372 0.012233 0.012181 6 H 0.001906 -0.000715 0.000148 0.000329 0.012181 -0.002636 7 C 0.023554 -0.005347 0.015906 -0.008119 -0.167929 -0.011271 8 H 0.000121 -0.000099 -0.000661 0.000531 -0.003791 0.000271 9 C -0.006401 0.000922 -0.003662 0.001098 0.055070 0.005804 10 H -0.000345 0.000093 -0.000221 0.000101 0.002394 0.001225 11 H -0.000425 0.000028 -0.000106 -0.000005 0.003834 0.000423 12 C 0.001241 -0.000096 0.000437 -0.000031 -0.008577 -0.000673 13 H 0.000229 -0.000027 0.000147 -0.000014 -0.001424 -0.000442 14 H -0.000100 0.000010 -0.000055 0.000016 0.000563 0.000062 15 H 0.000669 -0.000086 0.000435 -0.000108 -0.005007 -0.000416 16 O -0.004468 0.000032 -0.000373 0.000698 0.010590 -0.000996 17 O -0.002017 -0.000653 -0.000882 0.000270 0.034893 0.001025 18 H 0.000346 -0.000053 0.000168 0.000004 -0.001770 -0.000196 19 O -0.002615 0.001394 -0.003805 0.001521 0.019636 0.001948 20 O -0.002034 0.000374 -0.001389 0.000106 0.011920 0.001193 7 8 9 10 11 12 1 C 0.023554 0.000121 -0.006401 -0.000345 -0.000425 0.001241 2 H -0.005347 -0.000099 0.000922 0.000093 0.000028 -0.000096 3 H 0.015906 -0.000661 -0.003662 -0.000221 -0.000106 0.000437 4 H -0.008119 0.000531 0.001098 0.000101 -0.000005 -0.000031 5 C -0.167929 -0.003791 0.055070 0.002394 0.003834 -0.008577 6 H -0.011271 0.000271 0.005804 0.001225 0.000423 -0.000673 7 C 1.269498 -0.007629 -0.188887 -0.020218 -0.022946 0.024582 8 H -0.007629 -0.081883 0.016315 0.001764 0.005068 -0.002758 9 C -0.188887 0.016315 0.058011 0.004135 0.013780 -0.014512 10 H -0.020218 0.001764 0.004135 0.003406 -0.000496 -0.004039 11 H -0.022946 0.005068 0.013780 -0.000496 0.007985 0.000784 12 C 0.024582 -0.002758 -0.014512 -0.004039 0.000784 0.046722 13 H 0.006329 -0.000500 -0.004770 0.000399 -0.001736 -0.002445 14 H -0.000351 -0.000053 -0.000698 -0.000182 0.000221 0.005146 15 H 0.008356 -0.001097 -0.006003 -0.000687 -0.001070 -0.002089 16 O 0.004847 0.001434 -0.006984 -0.000927 -0.000461 0.001288 17 O -0.172285 -0.037748 0.029531 0.005589 0.001039 -0.003413 18 H 0.009627 -0.001001 -0.002765 -0.000058 -0.000190 0.000342 19 O -0.139937 0.009144 0.010132 0.001188 0.000155 -0.000980 20 O -0.046987 0.002919 0.017577 0.000389 0.003179 -0.003061 13 14 15 16 17 18 1 C 0.000229 -0.000100 0.000669 -0.004468 -0.002017 0.000346 2 H -0.000027 0.000010 -0.000086 0.000032 -0.000653 -0.000053 3 H 0.000147 -0.000055 0.000435 -0.000373 -0.000882 0.000168 4 H -0.000014 0.000016 -0.000108 0.000698 0.000270 0.000004 5 C -0.001424 0.000563 -0.005007 0.010590 0.034893 -0.001770 6 H -0.000442 0.000062 -0.000416 -0.000996 0.001025 -0.000196 7 C 0.006329 -0.000351 0.008356 0.004847 -0.172285 0.009627 8 H -0.000500 -0.000053 -0.001097 0.001434 -0.037748 -0.001001 9 C -0.004770 -0.000698 -0.006003 -0.006984 0.029531 -0.002765 10 H 0.000399 -0.000182 -0.000687 -0.000927 0.005589 -0.000058 11 H -0.001736 0.000221 -0.001070 -0.000461 0.001039 -0.000190 12 C -0.002445 0.005146 -0.002089 0.001288 -0.003413 0.000342 13 H 0.000744 -0.001512 0.003053 0.000147 -0.000323 0.000132 14 H -0.001512 0.001324 -0.001288 -0.000006 0.000137 -0.000047 15 H 0.003053 -0.001288 0.005060 0.000461 -0.000949 0.000134 16 O 0.000147 -0.000006 0.000461 0.020418 -0.022650 0.000055 17 O -0.000323 0.000137 -0.000949 -0.022650 0.569328 -0.000636 18 H 0.000132 -0.000047 0.000134 0.000055 -0.000636 0.001974 19 O 0.001197 -0.000265 0.001193 -0.000140 0.016730 0.001443 20 O -0.002217 0.000194 -0.001640 -0.000439 0.003923 -0.005335 19 20 1 C -0.002615 -0.002034 2 H 0.001394 0.000374 3 H -0.003805 -0.001389 4 H 0.001521 0.000106 5 C 0.019636 0.011920 6 H 0.001948 0.001193 7 C -0.139937 -0.046987 8 H 0.009144 0.002919 9 C 0.010132 0.017577 10 H 0.001188 0.000389 11 H 0.000155 0.003179 12 C -0.000980 -0.003061 13 H 0.001197 -0.002217 14 H -0.000265 0.000194 15 H 0.001193 -0.001640 16 O -0.000140 -0.000439 17 O 0.016730 0.003923 18 H 0.001443 -0.005335 19 O 0.197232 -0.011095 20 O -0.011095 0.029547 Mulliken charges and spin densities: 1 2 1 C -1.135440 0.001690 2 H 0.313705 0.000255 3 H 0.284549 0.000003 4 H 0.186102 -0.000051 5 C 0.552622 -0.026152 6 H 0.413471 0.009169 7 C 0.698416 0.570792 8 H 0.368528 -0.099652 9 C -0.282573 -0.022308 10 H 0.249561 -0.006488 11 H 0.238824 0.009060 12 C -1.011353 0.037867 13 H 0.281591 -0.003032 14 H 0.248888 0.003116 15 H 0.279925 -0.001080 16 O -0.537793 0.002525 17 O -0.494337 0.420908 18 H 0.145515 0.002176 19 O -0.533899 0.104077 20 O -0.266301 -0.002874 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.351084 0.001898 5 C 0.966093 -0.016982 7 C 0.698416 0.570792 9 C 0.205812 -0.019737 12 C -0.200949 0.036870 16 O -0.537793 0.002525 17 O -0.125809 0.321255 19 O -0.533899 0.104077 20 O -0.120786 -0.000698 APT charges: 1 1 C -2.327189 2 H 0.538582 3 H 0.536100 4 H 0.831098 5 C 0.291303 6 H 0.615237 7 C -0.052206 8 H 0.498476 9 C -0.732276 10 H 0.453245 11 H 0.704529 12 C -2.116740 13 H 0.507731 14 H 0.941737 15 H 0.451371 16 O -0.360400 17 O -0.508758 18 H 0.745022 19 O -0.202800 20 O -0.814062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.421409 5 C 0.906539 7 C -0.052206 9 C 0.425498 12 C -0.215901 16 O -0.360400 17 O -0.010282 19 O -0.202800 20 O -0.069041 Electronic spatial extent (au): = 1306.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7937 Y= 1.5552 Z= 1.6103 Tot= 3.5800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0392 YY= -49.0140 ZZ= -55.4890 XY= 1.2269 XZ= 6.1586 YZ= -3.4138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1918 YY= 5.8334 ZZ= -0.6416 XY= 1.2269 XZ= 6.1586 YZ= -3.4138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0832 YYY= 27.7784 ZZZ= -2.1192 XYY= -15.5625 XXY= 10.3848 XXZ= 5.0009 XZZ= -3.5997 YZZ= 4.7463 YYZ= -8.9689 XYZ= 1.5266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -905.5040 YYYY= -383.5240 ZZZZ= -313.3343 XXXY= -16.2684 XXXZ= 20.1872 YYYX= -56.6007 YYYZ= -23.9418 ZZZX= 9.3561 ZZZY= -7.6373 XXYY= -201.5990 XXZZ= -203.8036 YYZZ= -119.7513 XXYZ= -8.9761 YYXZ= 13.5083 ZZXY= -11.2870 N-N= 5.097398891828D+02 E-N=-2.186202999673D+03 KE= 4.946170553137D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.235 -8.536 90.288 -3.797 -2.366 93.980 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00127 -1.42506 -0.50850 -0.47535 2 H(1) -0.00010 -0.45010 -0.16061 -0.15014 3 H(1) -0.00002 -0.09870 -0.03522 -0.03292 4 H(1) 0.00019 0.83938 0.29951 0.27999 5 C(13) -0.01551 -17.43210 -6.22021 -5.81472 6 H(1) 0.00329 14.70247 5.24621 4.90422 7 C(13) 0.05781 64.98891 23.18966 21.67797 8 H(1) -0.01458 -65.16229 -23.25152 -21.73580 9 C(13) 0.00687 7.72212 2.75545 2.57582 10 H(1) -0.00003 -0.15435 -0.05508 -0.05149 11 H(1) 0.00351 15.71147 5.60624 5.24078 12 C(13) 0.02084 23.43072 8.36066 7.81565 13 H(1) -0.00058 -2.58044 -0.92077 -0.86074 14 H(1) 0.00156 6.99221 2.49500 2.33235 15 H(1) -0.00052 -2.32160 -0.82840 -0.77440 16 O(17) 0.04693 -28.45058 -10.15187 -9.49009 17 O(17) 0.04083 -24.75071 -8.83167 -8.25595 18 H(1) 0.00040 1.80351 0.64354 0.60159 19 O(17) 0.02404 -14.57278 -5.19993 -4.86096 20 O(17) 0.01784 -10.81469 -3.85895 -3.60739 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001397 -0.003471 0.002073 2 Atom 0.000661 0.000800 -0.001461 3 Atom -0.001359 -0.001532 0.002891 4 Atom 0.000339 -0.002443 0.002104 5 Atom 0.022107 -0.009650 -0.012457 6 Atom -0.001011 -0.004805 0.005817 7 Atom -0.187246 -0.282449 0.469695 8 Atom 0.101422 -0.093216 -0.008206 9 Atom 0.007881 0.011331 -0.019212 10 Atom -0.004789 0.011802 -0.007013 11 Atom 0.007373 -0.004848 -0.002526 12 Atom 0.008887 -0.017505 0.008618 13 Atom 0.004104 -0.001230 -0.002873 14 Atom 0.000656 0.001296 -0.001951 15 Atom -0.001622 -0.001747 0.003369 16 Atom 0.095151 -0.040244 -0.054907 17 Atom 1.795311 -0.881095 -0.914216 18 Atom -0.001173 0.003347 -0.002174 19 Atom 0.110740 -0.301976 0.191236 20 Atom -0.080302 -0.012164 0.092467 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002244 0.004476 0.004227 2 Atom 0.004058 0.002365 0.005496 3 Atom 0.001502 0.003101 0.003892 4 Atom 0.000981 0.003093 0.001635 5 Atom -0.025305 -0.000224 -0.003158 6 Atom -0.002421 0.002048 -0.007092 7 Atom 0.078219 -0.323604 -0.194459 8 Atom -0.032783 -0.114431 0.008143 9 Atom 0.032372 -0.006787 -0.008941 10 Atom 0.004989 -0.001476 0.002704 11 Atom 0.007021 0.007677 0.004234 12 Atom 0.014884 -0.033451 -0.014460 13 Atom 0.000586 -0.005529 -0.000216 14 Atom 0.004844 -0.001049 0.000601 15 Atom 0.002604 -0.001772 -0.005128 16 Atom 0.081557 0.082265 0.087840 17 Atom -0.398255 -0.113661 0.004489 18 Atom -0.005766 0.002955 -0.002593 19 Atom 0.141956 -0.477782 -0.157578 20 Atom 0.000705 0.021660 -0.026067 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.773 -0.276 -0.258 0.0326 0.8716 -0.4891 1 C(13) Bbb -0.0023 -0.314 -0.112 -0.105 0.8004 -0.3158 -0.5095 Bcc 0.0081 1.086 0.388 0.362 0.5986 0.3749 0.7079 Baa -0.0061 -3.230 -1.152 -1.077 0.1498 -0.6711 0.7261 2 H(1) Bbb -0.0021 -1.126 -0.402 -0.376 0.8361 -0.3059 -0.4553 Bcc 0.0082 4.356 1.554 1.453 0.5277 0.6753 0.5153 Baa -0.0039 -2.057 -0.734 -0.686 0.2150 0.7999 -0.5603 3 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 0.8931 -0.3932 -0.2186 Bcc 0.0066 3.540 1.263 1.181 0.3951 0.4534 0.7989 Baa -0.0030 -1.585 -0.565 -0.529 0.0104 0.9499 -0.3124 4 H(1) Bbb -0.0020 -1.044 -0.372 -0.348 0.8163 -0.1885 -0.5459 Bcc 0.0049 2.629 0.938 0.877 0.5775 0.2493 0.7774 Baa -0.0243 -3.266 -1.166 -1.090 0.4658 0.8530 0.2355 5 C(13) Bbb -0.0118 -1.583 -0.565 -0.528 -0.1376 -0.1930 0.9715 Bcc 0.0361 4.850 1.730 1.618 0.8741 -0.4850 0.0275 Baa -0.0086 -4.575 -1.632 -1.526 0.1733 0.8930 0.4154 6 H(1) Bbb -0.0016 -0.832 -0.297 -0.278 0.9513 -0.0427 -0.3052 Bcc 0.0101 5.407 1.929 1.803 0.2548 -0.4481 0.8569 Baa -0.3298 -44.252 -15.790 -14.761 0.0414 0.9669 0.2519 7 C(13) Bbb -0.3197 -42.900 -15.308 -14.310 0.9282 -0.1305 0.3484 Bcc 0.6495 87.152 31.098 29.071 -0.3697 -0.2194 0.9029 Baa -0.1021 -54.467 -19.435 -18.168 0.3195 0.8948 0.3118 8 H(1) Bbb -0.0752 -40.132 -14.320 -13.387 0.4331 -0.4306 0.7919 Bcc 0.1773 94.599 33.755 31.555 0.8428 -0.1179 -0.5251 Baa -0.0235 -3.147 -1.123 -1.050 -0.5866 0.6648 0.4626 9 C(13) Bbb -0.0205 -2.756 -0.983 -0.919 0.4472 -0.2103 0.8694 Bcc 0.0440 5.904 2.107 1.969 0.6752 0.7168 -0.1739 Baa -0.0089 -4.756 -1.697 -1.586 0.5711 -0.2400 0.7850 10 H(1) Bbb -0.0045 -2.409 -0.860 -0.804 0.7805 -0.1376 -0.6099 Bcc 0.0134 7.165 2.557 2.390 0.2544 0.9610 0.1088 Baa -0.0083 -4.432 -1.581 -1.478 -0.2307 0.9053 -0.3567 11 H(1) Bbb -0.0066 -3.544 -1.265 -1.182 -0.5418 0.1850 0.8199 Bcc 0.0149 7.976 2.846 2.660 0.8082 0.3824 0.4478 Baa -0.0248 -3.325 -1.186 -1.109 0.7360 -0.2909 0.6113 12 C(13) Bbb -0.0239 -3.211 -1.146 -1.071 0.0128 0.9088 0.4170 Bcc 0.0487 6.536 2.332 2.180 0.6768 0.2990 -0.6726 Baa -0.0059 -3.161 -1.128 -1.054 0.4836 -0.0201 0.8750 13 H(1) Bbb -0.0013 -0.680 -0.242 -0.227 -0.0543 0.9971 0.0529 Bcc 0.0072 3.840 1.370 1.281 0.8736 0.0731 -0.4811 Baa -0.0044 -2.367 -0.845 -0.790 0.6674 -0.6088 0.4288 14 H(1) Bbb -0.0014 -0.748 -0.267 -0.250 -0.2894 0.3185 0.9027 Bcc 0.0058 3.116 1.112 1.039 0.6862 0.7265 -0.0363 Baa -0.0054 -2.905 -1.037 -0.969 -0.3773 0.8314 0.4079 15 H(1) Bbb -0.0020 -1.078 -0.385 -0.360 0.8742 0.1743 0.4533 Bcc 0.0075 3.984 1.421 1.329 -0.3058 -0.5276 0.7926 Baa -0.1359 9.834 3.509 3.280 -0.0343 -0.6600 0.7505 16 O(17) Bbb -0.0509 3.683 1.314 1.229 0.6197 -0.6032 -0.5021 Bcc 0.1868 -13.517 -4.823 -4.509 0.7841 0.4479 0.4296 Baa -0.9446 68.352 24.390 22.800 0.1476 0.8957 0.4195 17 O(17) Bbb -0.9133 66.087 23.581 22.044 -0.0238 -0.4208 0.9068 Bcc 1.8579 -134.439 -47.971 -44.844 0.9888 -0.1438 -0.0408 Baa -0.0055 -2.954 -1.054 -0.985 0.8179 0.4143 -0.3993 18 H(1) Bbb -0.0031 -1.651 -0.589 -0.551 0.1670 0.4932 0.8537 Bcc 0.0086 4.605 1.643 1.536 -0.5506 0.7649 -0.3342 Baa -0.3482 25.193 8.990 8.404 -0.0648 0.9718 0.2265 19 O(17) Bbb -0.3283 23.753 8.476 7.923 0.7475 -0.1031 0.6562 Bcc 0.6764 -48.946 -17.465 -16.327 -0.6611 -0.2118 0.7198 Baa -0.0832 6.020 2.148 2.008 0.9898 -0.0578 -0.1306 20 O(17) Bbb -0.0178 1.289 0.460 0.430 0.0849 0.9733 0.2134 Bcc 0.1010 -7.310 -2.608 -2.438 0.1148 -0.2223 0.9682 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000564119 -0.000719797 -0.000272203 2 1 -0.001376403 -0.002709740 0.002024960 3 1 0.001976541 -0.002172495 -0.002716844 4 1 -0.003532352 0.000747112 -0.002036907 5 6 0.003612096 -0.003278705 -0.007332537 6 1 -0.000236007 0.002532020 -0.002377930 7 6 -0.003887630 0.004777156 0.007535583 8 1 0.011095099 -0.002894292 -0.002255937 9 6 0.000431608 0.000132765 -0.000126271 10 1 -0.001670934 0.003184912 0.001131218 11 1 0.002387899 -0.000530196 0.003146354 12 6 0.000993283 0.000416790 -0.000711016 13 1 0.002459157 -0.002681603 -0.001144959 14 1 0.002751482 0.003416122 0.000595361 15 1 -0.001573463 0.001185788 -0.003402929 16 8 -0.006345115 0.013025193 -0.005805400 17 8 -0.011200999 -0.004969883 0.015819809 18 1 -0.001228399 -0.011679659 0.001897976 19 8 -0.009959963 -0.004921544 -0.011257088 20 8 0.015868220 0.007140056 0.007288760 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868220 RMS 0.005540196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017813949 RMS 0.003734562 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08638 0.00052 0.00193 0.00234 0.00374 Eigenvalues --- 0.00416 0.00921 0.01318 0.02759 0.02997 Eigenvalues --- 0.03516 0.03611 0.03766 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05347 0.06327 0.06487 Eigenvalues --- 0.07052 0.09743 0.10520 0.11873 0.11920 Eigenvalues --- 0.12229 0.12620 0.13816 0.14232 0.15205 Eigenvalues --- 0.15903 0.17011 0.17286 0.19796 0.20997 Eigenvalues --- 0.23413 0.24416 0.25898 0.26287 0.26676 Eigenvalues --- 0.28892 0.30202 0.31723 0.32745 0.32916 Eigenvalues --- 0.32940 0.33110 0.33213 0.33458 0.33676 Eigenvalues --- 0.33775 0.34053 0.44213 0.48757 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74045 0.59384 0.14074 -0.10766 0.08240 D25 D27 D26 D34 R6 1 0.07422 0.07034 0.06737 -0.06263 -0.06019 RFO step: Lambda0=6.567778241D-04 Lambda=-4.72206211D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03245179 RMS(Int)= 0.00159064 Iteration 2 RMS(Cart)= 0.00153987 RMS(Int)= 0.00003988 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00003976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06568 -0.00355 0.00000 -0.01006 -0.01006 2.05562 R2 2.06967 -0.00397 0.00000 -0.01201 -0.01201 2.05766 R3 2.06900 -0.00412 0.00000 -0.01184 -0.01184 2.05717 R4 2.88219 -0.00663 0.00000 -0.01785 -0.01785 2.86434 R5 2.07397 -0.00335 0.00000 -0.00974 -0.00974 2.06423 R6 2.93954 -0.00880 0.00000 -0.01974 -0.01964 2.91991 R7 2.71790 -0.01047 0.00000 -0.03276 -0.03275 2.68515 R8 2.53634 -0.00159 0.00000 -0.07221 -0.07217 2.46417 R9 2.86669 -0.00747 0.00000 -0.01691 -0.01691 2.84978 R10 2.61134 -0.01072 0.00000 -0.01618 -0.01618 2.59515 R11 2.38919 -0.01207 0.00000 0.03563 0.03558 2.42477 R12 2.07037 -0.00374 0.00000 -0.01069 -0.01069 2.05968 R13 2.06836 -0.00397 0.00000 -0.01182 -0.01182 2.05653 R14 2.91221 -0.00684 0.00000 -0.02247 -0.02247 2.88975 R15 2.06823 -0.00379 0.00000 -0.01070 -0.01070 2.05753 R16 2.07094 -0.00441 0.00000 -0.01284 -0.01284 2.05810 R17 2.07173 -0.00388 0.00000 -0.01115 -0.01115 2.06058 R18 2.71282 -0.01380 0.00000 -0.07289 -0.07300 2.63982 R19 1.84267 -0.01189 0.00000 -0.02484 -0.02484 1.81784 R20 2.76164 -0.01781 0.00000 -0.07386 -0.07386 2.68777 A1 1.89930 0.00065 0.00000 0.00071 0.00069 1.89999 A2 1.89487 0.00071 0.00000 0.00380 0.00380 1.89867 A3 1.94048 -0.00103 0.00000 -0.00505 -0.00506 1.93542 A4 1.89529 0.00048 0.00000 0.00239 0.00239 1.89768 A5 1.93562 -0.00043 0.00000 -0.00366 -0.00367 1.93196 A6 1.89733 -0.00033 0.00000 0.00214 0.00214 1.89947 A7 1.93098 0.00070 0.00000 0.00044 0.00042 1.93140 A8 2.01398 -0.00103 0.00000 -0.01081 -0.01086 2.00313 A9 1.96892 -0.00018 0.00000 0.00490 0.00483 1.97374 A10 1.94386 -0.00020 0.00000 0.00137 0.00134 1.94520 A11 1.82297 0.00028 0.00000 0.01002 0.00997 1.83294 A12 1.76862 0.00052 0.00000 -0.00398 -0.00389 1.76473 A13 1.53748 -0.00124 0.00000 0.00739 0.00746 1.54494 A14 2.05449 -0.00040 0.00000 -0.01579 -0.01584 2.03865 A15 1.90869 0.00094 0.00000 0.00777 0.00767 1.91636 A16 1.88352 0.00012 0.00000 -0.00170 -0.00169 1.88183 A17 1.96793 0.00056 0.00000 0.00721 0.00712 1.97505 A18 2.04768 -0.00019 0.00000 -0.00184 -0.00181 2.04587 A19 2.32884 -0.00244 0.00000 -0.02042 -0.02036 2.30849 A20 1.86059 0.00060 0.00000 -0.00103 -0.00104 1.85955 A21 1.90382 0.00075 0.00000 0.00268 0.00270 1.90652 A22 1.98302 -0.00285 0.00000 -0.01118 -0.01118 1.97184 A23 1.86945 -0.00028 0.00000 0.00222 0.00220 1.87165 A24 1.92940 0.00088 0.00000 0.00241 0.00237 1.93177 A25 1.91358 0.00102 0.00000 0.00546 0.00546 1.91903 A26 1.94012 -0.00044 0.00000 -0.00165 -0.00165 1.93847 A27 1.91528 -0.00020 0.00000 0.00431 0.00431 1.91959 A28 1.95150 -0.00075 0.00000 -0.00391 -0.00391 1.94759 A29 1.88744 0.00042 0.00000 0.00077 0.00077 1.88821 A30 1.88937 0.00049 0.00000 -0.00067 -0.00068 1.88869 A31 1.87792 0.00055 0.00000 0.00132 0.00132 1.87924 A32 1.81976 0.00065 0.00000 0.00321 0.00315 1.82292 A33 1.61773 0.00280 0.00000 0.00684 0.00666 1.62439 A34 1.91801 -0.00340 0.00000 0.00424 0.00424 1.92226 A35 1.72252 -0.00057 0.00000 0.02163 0.02163 1.74415 D1 3.08396 0.00050 0.00000 0.01358 0.01356 3.09752 D2 -0.97252 -0.00002 0.00000 0.00678 0.00675 -0.96577 D3 1.04904 -0.00019 0.00000 -0.00238 -0.00236 1.04668 D4 -1.08349 0.00034 0.00000 0.00853 0.00854 -1.07495 D5 1.14322 -0.00019 0.00000 0.00174 0.00172 1.14494 D6 -3.11840 -0.00036 0.00000 -0.00743 -0.00739 -3.12579 D7 0.99902 0.00046 0.00000 0.01060 0.01060 1.00962 D8 -3.05745 -0.00006 0.00000 0.00381 0.00379 -3.05367 D9 -1.03589 -0.00023 0.00000 -0.00536 -0.00533 -1.04122 D10 1.55782 0.00025 0.00000 -0.00755 -0.00752 1.55030 D11 -2.81805 -0.00035 0.00000 -0.00781 -0.00780 -2.82585 D12 -0.42283 0.00000 0.00000 -0.01887 -0.01889 -0.44172 D13 -2.50513 0.00016 0.00000 -0.01493 -0.01492 -2.52004 D14 -0.59782 -0.00044 0.00000 -0.01518 -0.01519 -0.61301 D15 1.79740 -0.00008 0.00000 -0.02624 -0.02628 1.77112 D16 -0.57492 0.00066 0.00000 -0.00505 -0.00506 -0.57998 D17 1.33239 0.00006 0.00000 -0.00531 -0.00534 1.32706 D18 -2.55557 0.00042 0.00000 -0.01637 -0.01643 -2.57200 D19 -1.35463 0.00105 0.00000 0.02195 0.02199 -1.33264 D20 2.83046 0.00012 0.00000 0.01238 0.01236 2.84282 D21 0.80906 0.00004 0.00000 0.00894 0.00894 0.81799 D22 0.23424 -0.00030 0.00000 0.00324 0.00321 0.23745 D23 -1.83522 0.00054 0.00000 0.01763 0.01763 -1.81759 D24 2.15802 0.00026 0.00000 0.01578 0.01580 2.17382 D25 -0.80226 0.00099 0.00000 -0.00227 -0.00230 -0.80456 D26 -2.81537 0.00063 0.00000 -0.00564 -0.00567 -2.82103 D27 1.32727 0.00072 0.00000 -0.00695 -0.00697 1.32030 D28 0.89921 -0.00059 0.00000 -0.00064 -0.00059 0.89862 D29 -1.11390 -0.00095 0.00000 -0.00401 -0.00395 -1.11785 D30 3.02874 -0.00085 0.00000 -0.00532 -0.00526 3.02348 D31 -3.13856 0.00014 0.00000 0.00635 0.00631 -3.13225 D32 1.13152 -0.00022 0.00000 0.00298 0.00294 1.13446 D33 -1.00903 -0.00012 0.00000 0.00166 0.00164 -1.00739 D34 -3.11794 -0.00011 0.00000 0.02419 0.02428 -3.09366 D35 1.48515 0.00067 0.00000 0.00918 0.00912 1.49427 D36 -0.71945 0.00014 0.00000 0.00645 0.00642 -0.71303 D37 0.23121 0.00004 0.00000 0.00169 0.00172 0.23293 D38 1.07958 -0.00001 0.00000 0.00086 0.00085 1.08043 D39 -3.11657 0.00011 0.00000 0.00357 0.00356 -3.11300 D40 -1.03418 0.00019 0.00000 0.00557 0.00556 -1.02862 D41 -3.11272 -0.00055 0.00000 -0.00637 -0.00637 -3.11909 D42 -1.02568 -0.00044 0.00000 -0.00366 -0.00367 -1.02934 D43 1.05671 -0.00036 0.00000 -0.00166 -0.00167 1.05504 D44 -1.05559 0.00026 0.00000 0.00114 0.00115 -1.05443 D45 1.03145 0.00038 0.00000 0.00385 0.00386 1.03532 D46 3.11384 0.00045 0.00000 0.00586 0.00586 3.11970 D47 -0.61499 -0.00048 0.00000 -0.00778 -0.00771 -0.62271 D48 -2.44203 0.00067 0.00000 0.14051 0.14051 -2.30152 Item Value Threshold Converged? Maximum Force 0.017814 0.000450 NO RMS Force 0.003735 0.000300 NO Maximum Displacement 0.111602 0.001800 NO RMS Displacement 0.032537 0.001200 NO Predicted change in Energy=-2.126518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722532 0.967620 1.235299 2 1 0 1.989615 1.663803 0.443291 3 1 0 1.077080 1.477175 1.949003 4 1 0 2.630586 0.653885 1.747226 5 6 0 1.032426 -0.257080 0.668428 6 1 0 0.805937 -0.973478 1.461331 7 6 0 -0.213534 0.043237 -0.194634 8 1 0 0.569222 0.130696 -1.233873 9 6 0 -1.168608 -1.099615 -0.431073 10 1 0 -0.559713 -1.961746 -0.702985 11 1 0 -1.800043 -0.868023 -1.286636 12 6 0 -2.036480 -1.414268 0.788029 13 1 0 -2.664177 -0.564496 1.051408 14 1 0 -2.685089 -2.262636 0.574215 15 1 0 -1.429801 -1.672053 1.656641 16 8 0 1.839493 -0.973671 -0.255779 17 8 0 1.791153 -0.210969 -1.425127 18 1 0 -1.768952 2.407413 -0.850491 19 8 0 -0.756338 1.249097 0.175783 20 8 0 -1.940130 1.503139 -0.570581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087787 0.000000 3 H 1.088865 1.770514 0.000000 4 H 1.088606 1.769470 1.769718 0.000000 5 C 1.515744 2.157936 2.156272 2.132552 0.000000 6 H 2.158494 3.064759 2.513373 2.461583 1.092345 7 C 2.578282 2.808388 2.883928 3.497532 1.545148 8 H 2.850855 2.679704 3.493083 3.661954 1.995915 9 C 3.925423 4.286649 4.165059 4.717375 2.600638 10 H 4.188887 4.577950 4.640938 4.798236 2.705839 11 H 4.705133 4.874864 4.924140 5.581308 3.495484 12 C 4.472540 5.079646 4.404834 5.194114 3.282007 13 H 4.650205 5.195470 4.355583 5.477512 3.729082 14 H 5.504426 6.106301 5.479976 6.175633 4.225050 15 H 4.133111 4.928748 4.035786 4.680271 3.006872 16 O 2.450633 2.732673 3.383635 2.699407 1.420921 17 O 2.910609 2.654268 3.839854 3.393589 2.227277 18 H 4.314393 4.043966 4.099075 5.401753 4.153837 19 O 2.710461 2.789947 2.560811 3.780869 2.389759 20 O 4.118626 4.061607 3.930972 5.194701 3.670097 6 7 8 9 10 6 H 0.000000 7 C 2.194367 0.000000 8 H 2.922218 1.303984 0.000000 9 C 2.737869 1.508039 2.275567 0.000000 10 H 2.743344 2.097193 2.436114 1.089935 0.000000 11 H 3.788611 2.130699 2.571700 1.088271 1.753652 12 C 2.954144 2.532406 3.642071 1.529188 2.168800 13 H 3.518095 2.815602 4.020034 2.172747 3.075544 14 H 3.825724 3.466520 4.425806 2.159383 2.497798 15 H 2.350463 2.801561 3.949819 2.180471 2.531563 16 O 2.004172 2.291890 1.946763 3.015835 2.632959 17 O 3.143836 2.365904 1.283132 3.246231 3.018821 18 H 4.837871 2.904962 3.285952 3.582676 4.535809 19 O 3.005525 1.373297 2.234963 2.460628 3.334727 20 O 4.219382 2.292114 2.936053 2.718278 3.732092 11 12 13 14 15 11 H 0.000000 12 C 2.158360 0.000000 13 H 2.511037 1.088799 0.000000 14 H 2.488175 1.089099 1.764037 0.000000 15 H 3.073503 1.090412 1.765410 1.759597 0.000000 16 O 3.784184 4.038171 4.707356 4.777254 3.851412 17 O 3.653435 4.582222 5.109615 5.314456 4.691119 18 H 3.304493 4.166721 3.640178 4.967741 4.800290 19 O 2.776723 3.017801 2.774111 4.026300 3.343593 20 O 2.480881 3.219685 2.725841 4.005818 3.911880 16 17 18 19 20 16 O 0.000000 17 O 1.396934 0.000000 18 H 4.980591 4.456509 0.000000 19 O 3.444602 3.344311 1.849411 0.000000 20 O 4.529817 4.194149 0.961958 1.422308 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717981 0.996668 1.216675 2 1 0 1.982219 1.683081 0.415242 3 1 0 1.067537 1.512175 1.921518 4 1 0 2.626941 0.696457 1.735065 5 6 0 1.037327 -0.240699 0.666118 6 1 0 0.813815 -0.947040 1.468828 7 6 0 -0.208645 0.038752 -0.203906 8 1 0 0.575864 0.116387 -1.242603 9 6 0 -1.155554 -1.113765 -0.425827 10 1 0 -0.540320 -1.975651 -0.683894 11 1 0 -1.786576 -0.898813 -1.286025 12 6 0 -2.024073 -1.416531 0.795821 13 1 0 -2.658006 -0.567251 1.045494 14 1 0 -2.666535 -2.272223 0.592919 15 1 0 -1.417661 -1.657650 1.669392 16 8 0 1.851237 -0.965183 -0.245852 17 8 0 1.800472 -0.219832 -1.426233 18 1 0 -1.778272 2.382730 -0.897332 19 8 0 -0.760300 1.246192 0.147816 20 8 0 -1.944063 1.481479 -0.604718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0883222 1.2081307 1.0550194 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7127398355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7007321876 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004784 0.000185 -0.002955 Ang= 0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.809558679 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123436 0.000065439 -0.000058180 2 1 -0.000053569 0.000027764 0.000007807 3 1 -0.000004973 -0.000024921 -0.000006851 4 1 0.000038278 0.000008642 0.000006137 5 6 -0.000405558 0.000046811 0.000704258 6 1 -0.000018372 0.000166187 0.000083424 7 6 0.000209304 -0.000111695 -0.000328767 8 1 -0.000106722 0.000271631 0.000046432 9 6 -0.000068358 -0.000088210 0.000102218 10 1 0.000005213 -0.000018041 0.000005928 11 1 -0.000007553 0.000028666 0.000006832 12 6 -0.000081949 -0.000129546 0.000008681 13 1 0.000014101 0.000021579 -0.000008371 14 1 -0.000030821 -0.000029733 0.000030212 15 1 -0.000050340 0.000001446 0.000013077 16 8 0.000143606 -0.000693414 0.000154647 17 8 0.000866290 0.000228614 -0.001139671 18 1 0.000051197 0.000315372 -0.000558325 19 8 0.001124661 -0.000468627 0.001470821 20 8 -0.001747872 0.000382035 -0.000540309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747872 RMS 0.000432311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002113678 RMS 0.000286606 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08777 -0.00199 0.00192 0.00232 0.00364 Eigenvalues --- 0.00412 0.00923 0.01312 0.02758 0.03001 Eigenvalues --- 0.03517 0.03610 0.03767 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05351 0.06326 0.06486 Eigenvalues --- 0.07052 0.09748 0.10538 0.11875 0.11923 Eigenvalues --- 0.12228 0.12624 0.13819 0.14231 0.15206 Eigenvalues --- 0.15907 0.17013 0.17535 0.19801 0.21038 Eigenvalues --- 0.23409 0.24591 0.25925 0.26541 0.26834 Eigenvalues --- 0.28984 0.30426 0.31722 0.32745 0.32926 Eigenvalues --- 0.32957 0.33110 0.33216 0.33462 0.33686 Eigenvalues --- 0.33801 0.34058 0.44543 0.48828 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74052 -0.59039 -0.14118 0.10932 -0.08092 D25 D27 D26 D34 A33 1 -0.07483 -0.07096 -0.06806 0.06512 -0.06458 RFO step: Lambda0=2.598139027D-07 Lambda=-2.24162577D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02738747 RMS(Int)= 0.05359314 Iteration 2 RMS(Cart)= 0.03116385 RMS(Int)= 0.03403192 Iteration 3 RMS(Cart)= 0.03176472 RMS(Int)= 0.01455330 Iteration 4 RMS(Cart)= 0.02347873 RMS(Int)= 0.00174010 Iteration 5 RMS(Cart)= 0.00163143 RMS(Int)= 0.00003630 Iteration 6 RMS(Cart)= 0.00000445 RMS(Int)= 0.00003621 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 0.00000 0.00000 -0.00028 -0.00028 2.05534 R2 2.05766 -0.00001 0.00000 -0.00055 -0.00055 2.05711 R3 2.05717 0.00003 0.00000 -0.00004 -0.00004 2.05713 R4 2.86434 0.00009 0.00000 0.00000 0.00000 2.86434 R5 2.06423 -0.00004 0.00000 -0.00083 -0.00083 2.06340 R6 2.91991 0.00016 0.00000 0.00129 0.00127 2.92117 R7 2.68515 0.00074 0.00000 0.00558 0.00556 2.69071 R8 2.46417 0.00060 0.00000 0.02703 0.02699 2.49117 R9 2.84978 0.00028 0.00000 -0.00042 -0.00042 2.84936 R10 2.59515 0.00053 0.00000 0.01073 0.01073 2.60588 R11 2.42477 0.00068 0.00000 -0.01379 -0.01378 2.41098 R12 2.05968 0.00002 0.00000 -0.00028 -0.00028 2.05940 R13 2.05653 0.00000 0.00000 -0.00058 -0.00058 2.05595 R14 2.88975 0.00015 0.00000 0.00109 0.00109 2.89083 R15 2.05753 0.00001 0.00000 -0.00005 -0.00005 2.05749 R16 2.05810 0.00004 0.00000 -0.00016 -0.00016 2.05794 R17 2.06058 -0.00002 0.00000 -0.00036 -0.00036 2.06023 R18 2.63982 0.00082 0.00000 0.00952 0.00959 2.64941 R19 1.81784 0.00047 0.00000 0.00379 0.00379 1.82162 R20 2.68777 0.00211 0.00000 0.00890 0.00890 2.69667 A1 1.89999 0.00000 0.00000 -0.00134 -0.00134 1.89865 A2 1.89867 0.00000 0.00000 0.00025 0.00025 1.89892 A3 1.93542 0.00000 0.00000 0.00109 0.00109 1.93651 A4 1.89768 0.00000 0.00000 0.00141 0.00141 1.89909 A5 1.93196 -0.00004 0.00000 -0.00209 -0.00209 1.92987 A6 1.89947 0.00004 0.00000 0.00074 0.00074 1.90021 A7 1.93140 -0.00003 0.00000 -0.00021 -0.00023 1.93117 A8 2.00313 0.00003 0.00000 -0.00122 -0.00117 2.00195 A9 1.97374 -0.00004 0.00000 -0.00037 -0.00040 1.97334 A10 1.94520 0.00000 0.00000 0.00110 0.00109 1.94629 A11 1.83294 0.00007 0.00000 0.00420 0.00426 1.83720 A12 1.76473 -0.00003 0.00000 -0.00320 -0.00325 1.76148 A13 1.54494 -0.00001 0.00000 -0.01017 -0.01022 1.53472 A14 2.03865 0.00002 0.00000 -0.00057 -0.00053 2.03812 A15 1.91636 0.00000 0.00000 -0.00248 -0.00246 1.91390 A16 1.88183 0.00003 0.00000 -0.00073 -0.00079 1.88105 A17 1.97505 0.00006 0.00000 0.01231 0.01235 1.98740 A18 2.04587 -0.00007 0.00000 0.00044 0.00039 2.04626 A19 2.30849 0.00028 0.00000 0.00507 0.00489 2.31338 A20 1.85955 -0.00007 0.00000 0.00146 0.00146 1.86101 A21 1.90652 -0.00009 0.00000 -0.00306 -0.00306 1.90346 A22 1.97184 0.00025 0.00000 0.00092 0.00092 1.97276 A23 1.87165 0.00005 0.00000 0.00365 0.00365 1.87531 A24 1.93177 -0.00006 0.00000 0.00020 0.00019 1.93196 A25 1.91903 -0.00009 0.00000 -0.00291 -0.00291 1.91612 A26 1.93847 -0.00006 0.00000 0.00055 0.00055 1.93901 A27 1.91959 0.00005 0.00000 -0.00026 -0.00026 1.91933 A28 1.94759 0.00007 0.00000 0.00120 0.00120 1.94879 A29 1.88821 0.00000 0.00000 0.00021 0.00021 1.88842 A30 1.88869 -0.00002 0.00000 -0.00192 -0.00192 1.88677 A31 1.87924 -0.00005 0.00000 0.00017 0.00017 1.87942 A32 1.82292 0.00018 0.00000 -0.00073 -0.00086 1.82206 A33 1.62439 -0.00044 0.00000 -0.00323 -0.00326 1.62113 A34 1.92226 0.00037 0.00000 0.02021 0.02021 1.94246 A35 1.74415 0.00042 0.00000 0.02190 0.02190 1.76605 D1 3.09752 0.00005 0.00000 0.01627 0.01628 3.11380 D2 -0.96577 0.00005 0.00000 0.01659 0.01661 -0.94916 D3 1.04668 0.00001 0.00000 0.01133 0.01130 1.05798 D4 -1.07495 0.00002 0.00000 0.01390 0.01391 -1.06104 D5 1.14494 0.00002 0.00000 0.01422 0.01424 1.15919 D6 -3.12579 -0.00002 0.00000 0.00896 0.00893 -3.11686 D7 1.00962 0.00002 0.00000 0.01483 0.01484 1.02446 D8 -3.05367 0.00002 0.00000 0.01515 0.01517 -3.03850 D9 -1.04122 -0.00002 0.00000 0.00989 0.00986 -1.03136 D10 1.55030 -0.00004 0.00000 -0.02197 -0.02191 1.52839 D11 -2.82585 0.00000 0.00000 -0.02823 -0.02822 -2.85407 D12 -0.44172 -0.00009 0.00000 -0.03093 -0.03093 -0.47265 D13 -2.52004 -0.00005 0.00000 -0.02233 -0.02226 -2.54230 D14 -0.61301 -0.00001 0.00000 -0.02858 -0.02857 -0.64158 D15 1.77112 -0.00011 0.00000 -0.03128 -0.03127 1.73984 D16 -0.57998 0.00001 0.00000 -0.01875 -0.01865 -0.59863 D17 1.32706 0.00005 0.00000 -0.02501 -0.02496 1.30209 D18 -2.57200 -0.00004 0.00000 -0.02771 -0.02767 -2.59967 D19 -1.33264 0.00011 0.00000 0.01841 0.01844 -1.31420 D20 2.84282 0.00012 0.00000 0.01612 0.01615 2.85897 D21 0.81799 0.00011 0.00000 0.01471 0.01476 0.83276 D22 0.23745 0.00007 0.00000 0.02984 0.02993 0.26739 D23 -1.81759 0.00005 0.00000 0.03410 0.03414 -1.78345 D24 2.17382 0.00007 0.00000 0.02424 0.02422 2.19805 D25 -0.80456 -0.00004 0.00000 0.00952 0.00955 -0.79502 D26 -2.82103 -0.00001 0.00000 0.00599 0.00602 -2.81501 D27 1.32030 0.00000 0.00000 0.01132 0.01135 1.33165 D28 0.89862 -0.00002 0.00000 -0.00317 -0.00321 0.89542 D29 -1.11785 0.00000 0.00000 -0.00670 -0.00673 -1.12458 D30 3.02348 0.00001 0.00000 -0.00137 -0.00140 3.02208 D31 -3.13225 0.00003 0.00000 0.01373 0.01373 -3.11853 D32 1.13446 0.00006 0.00000 0.01020 0.01020 1.14466 D33 -1.00739 0.00006 0.00000 0.01553 0.01553 -0.99186 D34 -3.09366 0.00003 0.00000 0.00710 0.00706 -3.08660 D35 1.49427 0.00001 0.00000 0.01500 0.01506 1.50932 D36 -0.71303 -0.00002 0.00000 0.00390 0.00389 -0.70914 D37 0.23293 -0.00005 0.00000 -0.02328 -0.02328 0.20965 D38 1.08043 -0.00002 0.00000 0.00067 0.00067 1.08111 D39 -3.11300 -0.00002 0.00000 0.00111 0.00111 -3.11190 D40 -1.02862 -0.00001 0.00000 0.00192 0.00192 -1.02670 D41 -3.11909 0.00002 0.00000 0.00330 0.00330 -3.11579 D42 -1.02934 0.00002 0.00000 0.00373 0.00373 -1.02561 D43 1.05504 0.00003 0.00000 0.00454 0.00454 1.05958 D44 -1.05443 -0.00001 0.00000 0.00610 0.00610 -1.04833 D45 1.03532 -0.00002 0.00000 0.00654 0.00654 1.04185 D46 3.11970 0.00000 0.00000 0.00735 0.00735 3.12705 D47 -0.62271 0.00007 0.00000 0.00165 0.00170 -0.62101 D48 -2.30152 0.00067 0.00000 0.73989 0.73989 -1.56163 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.641885 0.001800 NO RMS Displacement 0.104191 0.001200 NO Predicted change in Energy=-1.135695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742725 0.958825 1.248691 2 1 0 1.986206 1.674197 0.466441 3 1 0 1.120694 1.452070 1.993529 4 1 0 2.665629 0.630766 1.723710 5 6 0 1.029911 -0.249715 0.675278 6 1 0 0.812942 -0.977077 1.460216 7 6 0 -0.230345 0.078496 -0.157541 8 1 0 0.555115 0.202640 -1.208957 9 6 0 -1.182461 -1.059441 -0.426016 10 1 0 -0.573564 -1.910012 -0.731651 11 1 0 -1.821668 -0.797110 -1.266408 12 6 0 -2.042942 -1.418609 0.786727 13 1 0 -2.673299 -0.581340 1.081791 14 1 0 -2.688350 -2.262645 0.547960 15 1 0 -1.431806 -1.701225 1.644183 16 8 0 1.811038 -0.954990 -0.283791 17 8 0 1.759728 -0.153161 -1.432734 18 1 0 -1.645471 2.067742 -1.175189 19 8 0 -0.775466 1.268857 0.275416 20 8 0 -1.983435 1.569763 -0.422183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087637 0.000000 3 H 1.088575 1.769307 0.000000 4 H 1.088585 1.769488 1.770357 0.000000 5 C 1.515742 2.158599 2.154553 2.133079 0.000000 6 H 2.157998 3.064864 2.505971 2.467192 1.091906 7 C 2.577881 2.801555 2.887752 3.497252 1.545819 8 H 2.832360 2.649615 3.483801 3.638419 1.995094 9 C 3.928709 4.278985 4.179283 4.720796 2.600596 10 H 4.185352 4.564471 4.647656 4.793404 2.703177 11 H 4.702545 4.859015 4.933913 5.578124 3.493035 12 C 4.494093 5.089407 4.439117 5.220010 3.289553 13 H 4.679874 5.213165 4.400045 5.512296 3.740186 14 H 5.522981 6.112025 5.513401 6.198331 4.230079 15 H 4.160520 4.946045 4.071924 4.715239 3.017567 16 O 2.452724 2.739736 3.384774 2.697222 1.423862 17 O 2.902903 2.645259 3.837240 3.376142 2.232861 18 H 4.311005 4.004860 4.251058 5.390185 3.994059 19 O 2.717475 2.797790 2.565327 3.787592 2.392768 20 O 4.129084 4.069228 3.935115 5.205801 3.687164 6 7 8 9 10 6 H 0.000000 7 C 2.195409 0.000000 8 H 2.929623 1.318269 0.000000 9 C 2.747051 1.507815 2.285829 0.000000 10 H 2.756274 2.097991 2.442341 1.089789 0.000000 11 H 3.795792 2.128047 2.579127 1.087962 1.755642 12 C 2.967256 2.533471 3.655284 1.529763 2.169337 13 H 3.528978 2.817685 4.035443 2.173628 3.076171 14 H 3.839784 3.467054 4.436716 2.159636 2.496813 15 H 2.365825 2.803057 3.963958 2.181693 2.534711 16 O 2.009539 2.291566 1.942519 2.998696 2.607484 17 O 3.153474 2.374904 1.275838 3.239028 3.003712 18 H 4.718059 2.644861 2.884844 3.248832 4.143457 19 O 2.995165 1.378973 2.260670 2.465486 3.340682 20 O 4.224872 2.316730 2.988691 2.748506 3.767272 11 12 13 14 15 11 H 0.000000 12 C 2.156522 0.000000 13 H 2.507164 1.088775 0.000000 14 H 2.488144 1.089017 1.764083 0.000000 15 H 3.072614 1.090224 1.764010 1.759489 0.000000 16 O 3.766566 4.026675 4.702521 4.758810 3.845776 17 O 3.642627 4.581229 5.114479 5.306455 4.695722 18 H 2.871714 4.020167 3.628777 4.775886 4.711647 19 O 2.782082 3.015030 2.770422 4.025532 3.335520 20 O 2.518129 3.224185 2.713870 4.015648 3.908136 16 17 18 19 20 16 O 0.000000 17 O 1.402010 0.000000 18 H 4.677494 4.073588 0.000000 19 O 3.456618 3.371516 1.870663 0.000000 20 O 4.559776 4.242752 0.963961 1.427017 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735743 1.012299 1.191910 2 1 0 1.990306 1.684157 0.375356 3 1 0 1.099104 1.543403 1.897328 4 1 0 2.651376 0.715285 1.700257 5 6 0 1.037272 -0.229426 0.674482 6 1 0 0.809212 -0.912988 1.494841 7 6 0 -0.209427 0.046340 -0.196869 8 1 0 0.593791 0.115350 -1.239899 9 6 0 -1.152725 -1.109009 -0.417924 10 1 0 -0.535615 -1.972524 -0.665221 11 1 0 -1.778109 -0.896665 -1.282485 12 6 0 -2.032938 -1.404044 0.797952 13 1 0 -2.671273 -0.554493 1.035067 14 1 0 -2.671125 -2.262926 0.595470 15 1 0 -1.435847 -1.635818 1.680194 16 8 0 1.837458 -0.983428 -0.230266 17 8 0 1.803360 -0.246952 -1.422772 18 1 0 -1.613577 1.969587 -1.347856 19 8 0 -0.766181 1.256480 0.159717 20 8 0 -1.962861 1.512734 -0.574224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0905101 1.2047822 1.0503011 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.1666581192 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.1544913309 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007467 0.000065 0.001691 Ang= 0.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.809216998 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198426 -0.000059415 -0.000064404 2 1 0.000017368 0.000019957 0.000031599 3 1 -0.000017121 0.000098275 0.000091931 4 1 -0.000017561 -0.000085695 0.000044955 5 6 0.001002603 0.000439012 -0.001755348 6 1 -0.000116492 -0.000420171 -0.000225243 7 6 -0.001811587 0.000908392 0.002991982 8 1 0.001183423 -0.000220528 -0.000355748 9 6 -0.000084925 0.000197150 0.000014114 10 1 -0.000071832 0.000035959 -0.000212267 11 1 -0.000350150 -0.000606871 -0.000216898 12 6 0.000056113 0.000353666 0.000029053 13 1 0.000059958 -0.000009407 -0.000207226 14 1 0.000035845 -0.000063985 -0.000069882 15 1 0.000204920 -0.000096534 -0.000061647 16 8 -0.000032110 0.001251058 -0.000625396 17 8 -0.001736159 -0.000774873 0.002170829 18 1 -0.000523069 0.001482077 -0.000088246 19 8 -0.001452418 -0.000224412 -0.002678210 20 8 0.003851620 -0.002223653 0.001186050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851620 RMS 0.001027860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003509339 RMS 0.000582941 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08766 0.00192 0.00232 0.00343 0.00386 Eigenvalues --- 0.00412 0.00936 0.01315 0.02761 0.03001 Eigenvalues --- 0.03518 0.03612 0.03768 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05353 0.06326 0.06486 Eigenvalues --- 0.07053 0.09753 0.10538 0.11874 0.11922 Eigenvalues --- 0.12228 0.12623 0.13821 0.14231 0.15207 Eigenvalues --- 0.15908 0.17019 0.17634 0.19808 0.21044 Eigenvalues --- 0.23408 0.24615 0.25960 0.26550 0.26880 Eigenvalues --- 0.28987 0.30448 0.31722 0.32746 0.32927 Eigenvalues --- 0.32958 0.33111 0.33217 0.33462 0.33686 Eigenvalues --- 0.33801 0.34058 0.44629 0.48831 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74108 0.59085 0.14213 -0.10844 0.08096 D25 D27 D26 D34 A33 1 0.07460 0.07078 0.06775 -0.06412 0.06406 RFO step: Lambda0=1.199564458D-05 Lambda=-1.08057603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03050813 RMS(Int)= 0.02371975 Iteration 2 RMS(Cart)= 0.03165290 RMS(Int)= 0.00501925 Iteration 3 RMS(Cart)= 0.00670708 RMS(Int)= 0.00013963 Iteration 4 RMS(Cart)= 0.00016177 RMS(Int)= 0.00000761 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 -0.00001 0.00000 0.00013 0.00013 2.05546 R2 2.05711 0.00012 0.00000 0.00047 0.00047 2.05758 R3 2.05713 0.00003 0.00000 0.00012 0.00012 2.05725 R4 2.86434 -0.00008 0.00000 -0.00005 -0.00005 2.86429 R5 2.06340 0.00014 0.00000 0.00060 0.00060 2.06400 R6 2.92117 -0.00040 0.00000 -0.00069 -0.00070 2.92048 R7 2.69071 -0.00099 0.00000 -0.00324 -0.00325 2.68746 R8 2.49117 -0.00034 0.00000 -0.01777 -0.01777 2.47340 R9 2.84936 0.00037 0.00000 0.00137 0.00137 2.85073 R10 2.60588 -0.00207 0.00000 -0.00817 -0.00817 2.59771 R11 2.41098 -0.00142 0.00000 0.01182 0.01182 2.42280 R12 2.05940 -0.00001 0.00000 0.00020 0.00020 2.05960 R13 2.05595 0.00023 0.00000 0.00064 0.00064 2.05659 R14 2.89083 -0.00049 0.00000 -0.00102 -0.00102 2.88982 R15 2.05749 -0.00010 0.00000 -0.00004 -0.00004 2.05744 R16 2.05794 0.00004 0.00000 0.00021 0.00021 2.05815 R17 2.06023 0.00009 0.00000 0.00030 0.00030 2.06052 R18 2.64941 -0.00176 0.00000 -0.00738 -0.00737 2.64205 R19 1.82162 0.00065 0.00000 -0.00112 -0.00112 1.82050 R20 2.69667 -0.00351 0.00000 -0.00614 -0.00614 2.69053 A1 1.89865 -0.00006 0.00000 0.00045 0.00045 1.89909 A2 1.89892 0.00003 0.00000 0.00016 0.00016 1.89908 A3 1.93651 0.00007 0.00000 -0.00003 -0.00003 1.93648 A4 1.89909 -0.00001 0.00000 -0.00095 -0.00095 1.89813 A5 1.92987 0.00010 0.00000 0.00098 0.00098 1.93085 A6 1.90021 -0.00014 0.00000 -0.00064 -0.00063 1.89958 A7 1.93117 0.00016 0.00000 0.00040 0.00039 1.93156 A8 2.00195 -0.00008 0.00000 0.00022 0.00023 2.00218 A9 1.97334 0.00002 0.00000 0.00083 0.00082 1.97416 A10 1.94629 -0.00014 0.00000 -0.00072 -0.00072 1.94557 A11 1.83720 -0.00016 0.00000 -0.00297 -0.00296 1.83424 A12 1.76148 0.00018 0.00000 0.00207 0.00206 1.76355 A13 1.53472 -0.00031 0.00000 0.00509 0.00509 1.53982 A14 2.03812 0.00008 0.00000 0.00016 0.00017 2.03828 A15 1.91390 -0.00006 0.00000 0.00227 0.00227 1.91617 A16 1.88105 0.00000 0.00000 0.00035 0.00033 1.88138 A17 1.98740 -0.00022 0.00000 -0.00823 -0.00822 1.97918 A18 2.04626 0.00032 0.00000 0.00055 0.00053 2.04680 A19 2.31338 -0.00035 0.00000 -0.00308 -0.00311 2.31027 A20 1.86101 0.00006 0.00000 -0.00095 -0.00095 1.86006 A21 1.90346 0.00069 0.00000 0.00414 0.00414 1.90760 A22 1.97276 -0.00060 0.00000 -0.00131 -0.00131 1.97145 A23 1.87531 -0.00026 0.00000 -0.00347 -0.00347 1.87184 A24 1.93196 0.00023 0.00000 0.00035 0.00035 1.93232 A25 1.91612 -0.00010 0.00000 0.00111 0.00111 1.91723 A26 1.93901 -0.00016 0.00000 -0.00113 -0.00113 1.93788 A27 1.91933 -0.00006 0.00000 0.00031 0.00031 1.91964 A28 1.94879 -0.00021 0.00000 -0.00083 -0.00083 1.94796 A29 1.88842 0.00011 0.00000 0.00016 0.00016 1.88858 A30 1.88677 0.00024 0.00000 0.00173 0.00173 1.88850 A31 1.87942 0.00009 0.00000 -0.00017 -0.00017 1.87924 A32 1.82206 -0.00030 0.00000 0.00065 0.00062 1.82268 A33 1.62113 0.00078 0.00000 0.00202 0.00201 1.62314 A34 1.94246 -0.00052 0.00000 -0.01315 -0.01315 1.92931 A35 1.76605 0.00125 0.00000 -0.00898 -0.00898 1.75707 D1 3.11380 -0.00001 0.00000 -0.00460 -0.00460 3.10919 D2 -0.94916 -0.00013 0.00000 -0.00507 -0.00506 -0.95422 D3 1.05798 0.00006 0.00000 -0.00165 -0.00165 1.05633 D4 -1.06104 0.00003 0.00000 -0.00340 -0.00340 -1.06444 D5 1.15919 -0.00009 0.00000 -0.00387 -0.00386 1.15533 D6 -3.11686 0.00010 0.00000 -0.00044 -0.00045 -3.11731 D7 1.02446 -0.00001 0.00000 -0.00438 -0.00437 1.02008 D8 -3.03850 -0.00013 0.00000 -0.00484 -0.00484 -3.04333 D9 -1.03136 0.00007 0.00000 -0.00142 -0.00142 -1.03278 D10 1.52839 0.00006 0.00000 0.01009 0.01010 1.53849 D11 -2.85407 -0.00009 0.00000 0.01316 0.01316 -2.84091 D12 -0.47265 0.00042 0.00000 0.01668 0.01668 -0.45596 D13 -2.54230 0.00010 0.00000 0.01019 0.01021 -2.53209 D14 -0.64158 -0.00005 0.00000 0.01326 0.01327 -0.62831 D15 1.73984 0.00046 0.00000 0.01679 0.01679 1.75664 D16 -0.59863 -0.00005 0.00000 0.00759 0.00762 -0.59101 D17 1.30209 -0.00020 0.00000 0.01067 0.01068 1.31277 D18 -2.59967 0.00031 0.00000 0.01419 0.01420 -2.58547 D19 -1.31420 -0.00009 0.00000 -0.00951 -0.00950 -1.32370 D20 2.85897 -0.00020 0.00000 -0.00851 -0.00850 2.85047 D21 0.83276 -0.00006 0.00000 -0.00751 -0.00750 0.82526 D22 0.26739 0.00006 0.00000 -0.01095 -0.01093 0.25646 D23 -1.78345 0.00009 0.00000 -0.01292 -0.01290 -1.79636 D24 2.19805 -0.00017 0.00000 -0.00717 -0.00718 2.19087 D25 -0.79502 0.00024 0.00000 -0.00279 -0.00279 -0.79781 D26 -2.81501 0.00017 0.00000 -0.00029 -0.00029 -2.81530 D27 1.33165 0.00020 0.00000 -0.00381 -0.00381 1.32784 D28 0.89542 -0.00009 0.00000 0.00349 0.00349 0.89891 D29 -1.12458 -0.00017 0.00000 0.00600 0.00599 -1.11858 D30 3.02208 -0.00013 0.00000 0.00247 0.00247 3.02456 D31 -3.11853 -0.00013 0.00000 -0.00732 -0.00732 -3.12585 D32 1.14466 -0.00020 0.00000 -0.00481 -0.00481 1.13985 D33 -0.99186 -0.00017 0.00000 -0.00833 -0.00834 -1.00020 D34 -3.08660 -0.00069 0.00000 -0.01900 -0.01901 -3.10561 D35 1.50932 -0.00021 0.00000 -0.02267 -0.02265 1.48667 D36 -0.70914 -0.00030 0.00000 -0.01563 -0.01564 -0.72478 D37 0.20965 -0.00004 0.00000 0.00729 0.00729 0.21694 D38 1.08111 0.00021 0.00000 0.00199 0.00199 1.08309 D39 -3.11190 0.00021 0.00000 0.00168 0.00168 -3.11022 D40 -1.02670 0.00016 0.00000 0.00114 0.00114 -1.02557 D41 -3.11579 0.00005 0.00000 0.00014 0.00014 -3.11566 D42 -1.02561 0.00005 0.00000 -0.00018 -0.00018 -1.02579 D43 1.05958 -0.00001 0.00000 -0.00072 -0.00072 1.05887 D44 -1.04833 -0.00019 0.00000 -0.00324 -0.00324 -1.05157 D45 1.04185 -0.00019 0.00000 -0.00355 -0.00355 1.03830 D46 3.12705 -0.00024 0.00000 -0.00409 -0.00409 3.12296 D47 -0.62101 -0.00003 0.00000 0.00130 0.00131 -0.61970 D48 -1.56163 -0.00225 0.00000 -0.43307 -0.43307 -1.99470 Item Value Threshold Converged? Maximum Force 0.003509 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.463249 0.001800 NO RMS Displacement 0.063419 0.001200 NO Predicted change in Energy=-6.380666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728798 0.964887 1.239479 2 1 0 1.978400 1.672274 0.451822 3 1 0 1.095797 1.463666 1.971643 4 1 0 2.647347 0.646919 1.729701 5 6 0 1.029831 -0.254254 0.671550 6 1 0 0.810695 -0.975962 1.461531 7 6 0 -0.225247 0.056304 -0.175062 8 1 0 0.555955 0.163860 -1.219706 9 6 0 -1.176006 -1.087673 -0.426202 10 1 0 -0.564440 -1.942815 -0.713590 11 1 0 -1.812695 -0.846402 -1.275209 12 6 0 -2.038755 -1.424286 0.790714 13 1 0 -2.671133 -0.581982 1.066403 14 1 0 -2.682216 -2.274125 0.567268 15 1 0 -1.428568 -1.689228 1.654663 16 8 0 1.824242 -0.965256 -0.269660 17 8 0 1.771418 -0.186096 -1.429329 18 1 0 -1.680512 2.312883 -1.006365 19 8 0 -0.771240 1.253147 0.223845 20 8 0 -1.956490 1.532172 -0.514021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087704 0.000000 3 H 1.088823 1.769847 0.000000 4 H 1.088647 1.769693 1.770005 0.000000 5 C 1.515718 2.158604 2.155422 2.132639 0.000000 6 H 2.158499 3.065322 2.508642 2.465552 1.092224 7 C 2.577739 2.803640 2.886896 3.496961 1.545451 8 H 2.839858 2.663207 3.487927 3.647776 1.994048 9 C 3.927516 4.282349 4.173737 4.719614 2.601032 10 H 4.186663 4.570896 4.644457 4.794994 2.703989 11 H 4.706017 4.868138 4.933334 5.581349 3.495778 12 C 4.483748 5.083411 4.422700 5.208756 3.286244 13 H 4.667135 5.203608 4.381084 5.498762 3.736369 14 H 5.513629 6.108087 5.496975 6.187729 4.227298 15 H 4.145560 4.934972 4.051375 4.698542 3.011543 16 O 2.451951 2.738771 3.384337 2.697046 1.422142 17 O 2.906735 2.652378 3.839894 3.382400 2.228965 18 H 4.299337 3.990529 4.159037 5.384408 4.092866 19 O 2.713815 2.790727 2.566114 3.784421 2.390931 20 O 4.120427 4.054114 3.936962 5.197429 3.676276 6 7 8 9 10 6 H 0.000000 7 C 2.194809 0.000000 8 H 2.924572 1.308865 0.000000 9 C 2.742808 1.508542 2.279402 0.000000 10 H 2.748991 2.097986 2.439164 1.089896 0.000000 11 H 3.793244 2.131946 2.575696 1.088300 1.753761 12 C 2.961478 2.532525 3.646439 1.529224 2.169195 13 H 3.526254 2.816204 4.024509 2.172325 3.075450 14 H 3.832148 3.466793 4.429763 2.159471 2.497066 15 H 2.358038 2.800493 3.954019 2.180746 2.533702 16 O 2.006095 2.291929 1.945776 3.006822 2.618873 17 O 3.147054 2.370362 1.282093 3.241361 3.009083 18 H 4.807611 2.810873 3.108954 3.486388 4.409342 19 O 3.000551 1.374651 2.243174 2.462892 3.337023 20 O 4.225027 2.300061 2.946633 2.735042 3.748755 11 12 13 14 15 11 H 0.000000 12 C 2.157102 0.000000 13 H 2.507983 1.088753 0.000000 14 H 2.487806 1.089126 1.764257 0.000000 15 H 3.072793 1.090381 1.765223 1.759593 0.000000 16 O 3.775256 4.032102 4.705354 4.766733 3.848106 17 O 3.647688 4.580297 5.110936 5.308589 4.691516 18 H 3.173458 4.162243 3.695665 4.951805 4.812634 19 O 2.782067 3.016054 2.772579 4.026340 3.337198 20 O 2.501539 3.232606 2.734612 4.022904 3.919095 16 17 18 19 20 16 O 0.000000 17 O 1.398110 0.000000 18 H 4.855124 4.282478 0.000000 19 O 3.449838 3.357010 1.860977 0.000000 20 O 4.537707 4.205655 0.963368 1.423769 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727637 0.991162 1.212680 2 1 0 1.982351 1.680260 0.410580 3 1 0 1.086848 1.505463 1.927115 4 1 0 2.642636 0.687605 1.718431 5 6 0 1.036962 -0.243174 0.667900 6 1 0 0.812729 -0.946446 1.472935 7 6 0 -0.211369 0.043511 -0.196913 8 1 0 0.578787 0.128335 -1.236906 9 6 0 -1.156837 -1.108841 -0.429020 10 1 0 -0.540487 -1.968850 -0.690500 11 1 0 -1.786600 -0.889717 -1.289125 12 6 0 -2.029460 -1.418778 0.787941 13 1 0 -2.666483 -0.571942 1.037848 14 1 0 -2.668665 -2.275539 0.579200 15 1 0 -1.426267 -1.661286 1.663315 16 8 0 1.841570 -0.974166 -0.249021 17 8 0 1.796984 -0.223055 -1.427392 18 1 0 -1.665153 2.275449 -1.094673 19 8 0 -0.764040 1.247970 0.168464 20 8 0 -1.943427 1.505925 -0.586270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0828252 1.2086755 1.0535999 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4640309426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4519728589 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008298 -0.000123 0.000094 Ang= -0.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.809698464 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001378 -0.000029498 0.000051611 2 1 0.000027452 0.000000146 -0.000009439 3 1 -0.000004450 -0.000001585 -0.000011170 4 1 0.000008374 0.000013952 -0.000002511 5 6 -0.000079624 0.000007435 0.000049161 6 1 0.000034192 -0.000029790 -0.000012576 7 6 0.000231253 -0.000512548 -0.000407319 8 1 -0.000137009 -0.000121945 0.000033114 9 6 0.000076939 0.000011507 -0.000066193 10 1 0.000007793 -0.000030607 0.000052495 11 1 0.000080237 0.000110333 0.000062320 12 6 0.000026985 -0.000007719 -0.000022792 13 1 -0.000036451 -0.000008306 0.000051202 14 1 -0.000009239 0.000014540 0.000000400 15 1 -0.000017143 0.000013926 0.000026848 16 8 0.000052979 -0.000006361 0.000057946 17 8 0.000025669 0.000074767 -0.000022832 18 1 0.000074227 -0.000200084 0.000172278 19 8 -0.000420593 0.000564539 -0.000066963 20 8 0.000059787 0.000137298 0.000064420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564539 RMS 0.000140892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599921 RMS 0.000083820 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08780 0.00192 0.00234 0.00365 0.00411 Eigenvalues --- 0.00467 0.00949 0.01315 0.02762 0.03001 Eigenvalues --- 0.03519 0.03615 0.03768 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05353 0.06327 0.06487 Eigenvalues --- 0.07053 0.09764 0.10538 0.11875 0.11923 Eigenvalues --- 0.12229 0.12624 0.13824 0.14231 0.15207 Eigenvalues --- 0.15909 0.17020 0.17649 0.19810 0.21048 Eigenvalues --- 0.23410 0.24620 0.25979 0.26566 0.26897 Eigenvalues --- 0.29000 0.30458 0.31770 0.32746 0.32928 Eigenvalues --- 0.32959 0.33111 0.33217 0.33462 0.33687 Eigenvalues --- 0.33803 0.34059 0.44668 0.48834 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74079 0.59090 0.14197 -0.10904 0.08090 D25 D27 D26 D34 A33 1 0.07485 0.07106 0.06802 -0.06464 0.06452 RFO step: Lambda0=1.328036823D-07 Lambda=-5.09364787D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306311 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05546 0.00001 0.00000 0.00006 0.00006 2.05553 R2 2.05758 -0.00001 0.00000 -0.00003 -0.00003 2.05754 R3 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R4 2.86429 0.00001 0.00000 0.00002 0.00002 2.86432 R5 2.06400 0.00000 0.00000 0.00002 0.00002 2.06402 R6 2.92048 0.00005 0.00000 0.00008 0.00008 2.92055 R7 2.68746 -0.00001 0.00000 0.00022 0.00022 2.68768 R8 2.47340 -0.00009 0.00000 -0.00007 -0.00007 2.47332 R9 2.85073 -0.00018 0.00000 -0.00086 -0.00086 2.84987 R10 2.59771 0.00060 0.00000 0.00199 0.00199 2.59970 R11 2.42280 0.00004 0.00000 -0.00152 -0.00152 2.42129 R12 2.05960 0.00001 0.00000 0.00007 0.00007 2.05967 R13 2.05659 -0.00007 0.00000 -0.00017 -0.00017 2.05642 R14 2.88982 0.00006 0.00000 0.00023 0.00023 2.89004 R15 2.05744 0.00003 0.00000 0.00006 0.00006 2.05750 R16 2.05815 -0.00001 0.00000 -0.00001 -0.00001 2.05814 R17 2.06052 0.00001 0.00000 0.00004 0.00004 2.06056 R18 2.64205 0.00005 0.00000 0.00035 0.00036 2.64240 R19 1.82050 -0.00023 0.00000 -0.00048 -0.00048 1.82002 R20 2.69053 -0.00025 0.00000 -0.00122 -0.00122 2.68931 A1 1.89909 0.00001 0.00000 0.00005 0.00005 1.89915 A2 1.89908 -0.00002 0.00000 -0.00021 -0.00021 1.89887 A3 1.93648 0.00000 0.00000 -0.00022 -0.00022 1.93626 A4 1.89813 0.00000 0.00000 0.00012 0.00012 1.89825 A5 1.93085 -0.00001 0.00000 0.00017 0.00017 1.93102 A6 1.89958 0.00002 0.00000 0.00008 0.00008 1.89966 A7 1.93156 -0.00001 0.00000 -0.00003 -0.00003 1.93153 A8 2.00218 0.00002 0.00000 0.00057 0.00057 2.00275 A9 1.97416 -0.00001 0.00000 -0.00042 -0.00042 1.97374 A10 1.94557 0.00001 0.00000 -0.00024 -0.00024 1.94533 A11 1.83424 0.00000 0.00000 -0.00044 -0.00044 1.83380 A12 1.76355 0.00000 0.00000 0.00050 0.00049 1.76404 A13 1.53982 0.00002 0.00000 0.00075 0.00075 1.54056 A14 2.03828 0.00000 0.00000 0.00049 0.00049 2.03877 A15 1.91617 -0.00002 0.00000 -0.00061 -0.00061 1.91556 A16 1.88138 0.00000 0.00000 0.00094 0.00094 1.88232 A17 1.97918 0.00001 0.00000 -0.00095 -0.00095 1.97823 A18 2.04680 0.00000 0.00000 -0.00036 -0.00036 2.04644 A19 2.31027 0.00001 0.00000 0.00064 0.00063 2.31090 A20 1.86006 0.00002 0.00000 0.00025 0.00025 1.86031 A21 1.90760 -0.00011 0.00000 -0.00099 -0.00099 1.90661 A22 1.97145 0.00004 0.00000 0.00023 0.00023 1.97168 A23 1.87184 0.00004 0.00000 0.00071 0.00071 1.87254 A24 1.93232 -0.00004 0.00000 -0.00037 -0.00037 1.93194 A25 1.91723 0.00004 0.00000 0.00018 0.00018 1.91741 A26 1.93788 0.00007 0.00000 0.00049 0.00049 1.93837 A27 1.91964 -0.00001 0.00000 -0.00010 -0.00010 1.91954 A28 1.94796 0.00002 0.00000 0.00009 0.00009 1.94805 A29 1.88858 -0.00003 0.00000 -0.00022 -0.00022 1.88836 A30 1.88850 -0.00005 0.00000 -0.00034 -0.00034 1.88816 A31 1.87924 0.00000 0.00000 0.00006 0.00006 1.87930 A32 1.82268 -0.00002 0.00000 0.00003 0.00003 1.82270 A33 1.62314 0.00001 0.00000 -0.00011 -0.00011 1.62303 A34 1.92931 0.00024 0.00000 0.00101 0.00101 1.93032 A35 1.75707 -0.00027 0.00000 -0.00096 -0.00096 1.75611 D1 3.10919 -0.00002 0.00000 -0.00348 -0.00348 3.10572 D2 -0.95422 0.00000 0.00000 -0.00336 -0.00336 -0.95759 D3 1.05633 0.00000 0.00000 -0.00263 -0.00263 1.05370 D4 -1.06444 -0.00002 0.00000 -0.00344 -0.00344 -1.06788 D5 1.15533 0.00000 0.00000 -0.00333 -0.00333 1.15200 D6 -3.11731 0.00000 0.00000 -0.00259 -0.00259 -3.11990 D7 1.02008 -0.00001 0.00000 -0.00314 -0.00314 1.01695 D8 -3.04333 0.00001 0.00000 -0.00303 -0.00303 -3.04636 D9 -1.03278 0.00001 0.00000 -0.00229 -0.00229 -1.03508 D10 1.53849 0.00001 0.00000 0.00413 0.00413 1.54262 D11 -2.84091 0.00002 0.00000 0.00565 0.00565 -2.83526 D12 -0.45596 -0.00001 0.00000 0.00494 0.00494 -0.45103 D13 -2.53209 0.00002 0.00000 0.00435 0.00435 -2.52774 D14 -0.62831 0.00002 0.00000 0.00588 0.00588 -0.62244 D15 1.75664 0.00000 0.00000 0.00516 0.00516 1.76180 D16 -0.59101 0.00001 0.00000 0.00402 0.00402 -0.58699 D17 1.31277 0.00002 0.00000 0.00554 0.00554 1.31831 D18 -2.58547 0.00000 0.00000 0.00483 0.00483 -2.58064 D19 -1.32370 -0.00005 0.00000 -0.00278 -0.00278 -1.32648 D20 2.85047 -0.00002 0.00000 -0.00221 -0.00221 2.84825 D21 0.82526 -0.00003 0.00000 -0.00199 -0.00199 0.82326 D22 0.25646 -0.00004 0.00000 -0.00700 -0.00700 0.24946 D23 -1.79636 -0.00004 0.00000 -0.00790 -0.00790 -1.80426 D24 2.19087 -0.00005 0.00000 -0.00746 -0.00746 2.18341 D25 -0.79781 -0.00001 0.00000 -0.00011 -0.00011 -0.79792 D26 -2.81530 -0.00001 0.00000 -0.00058 -0.00058 -2.81588 D27 1.32784 -0.00002 0.00000 -0.00026 -0.00026 1.32759 D28 0.89891 0.00001 0.00000 0.00149 0.00148 0.90039 D29 -1.11858 0.00001 0.00000 0.00101 0.00101 -1.11757 D30 3.02456 0.00000 0.00000 0.00134 0.00134 3.02589 D31 -3.12585 0.00003 0.00000 0.00073 0.00073 -3.12511 D32 1.13985 0.00002 0.00000 0.00026 0.00026 1.14011 D33 -1.00020 0.00002 0.00000 0.00058 0.00058 -0.99961 D34 -3.10561 0.00004 0.00000 0.00358 0.00358 -3.10203 D35 1.48667 0.00002 0.00000 0.00339 0.00340 1.49007 D36 -0.72478 0.00001 0.00000 0.00327 0.00327 -0.72151 D37 0.21694 0.00002 0.00000 0.00623 0.00623 0.22317 D38 1.08309 -0.00003 0.00000 0.00032 0.00032 1.08341 D39 -3.11022 -0.00004 0.00000 0.00029 0.00029 -3.10993 D40 -1.02557 -0.00003 0.00000 0.00036 0.00036 -1.02521 D41 -3.11566 0.00000 0.00000 0.00054 0.00054 -3.11512 D42 -1.02579 -0.00001 0.00000 0.00051 0.00051 -1.02528 D43 1.05887 -0.00001 0.00000 0.00058 0.00058 1.05944 D44 -1.05157 0.00005 0.00000 0.00130 0.00130 -1.05027 D45 1.03830 0.00004 0.00000 0.00127 0.00127 1.03957 D46 3.12296 0.00004 0.00000 0.00134 0.00134 3.12429 D47 -0.61970 0.00000 0.00000 -0.00145 -0.00145 -0.62115 D48 -1.99470 0.00002 0.00000 0.00224 0.00224 -1.99246 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.008543 0.001800 NO RMS Displacement 0.003064 0.001200 NO Predicted change in Energy=-2.480412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727370 0.963849 1.241353 2 1 0 1.979052 1.672323 0.455290 3 1 0 1.091801 1.461357 1.972130 4 1 0 2.644679 0.645908 1.733908 5 6 0 1.031034 -0.254968 0.669477 6 1 0 0.812893 -0.979403 1.457250 7 6 0 -0.224265 0.054824 -0.177161 8 1 0 0.555929 0.161821 -1.222566 9 6 0 -1.176151 -1.088158 -0.425826 10 1 0 -0.565896 -1.944666 -0.712067 11 1 0 -1.812728 -0.846487 -1.274686 12 6 0 -2.038798 -1.422128 0.792040 13 1 0 -2.670638 -0.579137 1.066980 14 1 0 -2.682978 -2.271811 0.570107 15 1 0 -1.428580 -1.686114 1.656283 16 8 0 1.828213 -0.961953 -0.272595 17 8 0 1.772527 -0.181575 -1.431537 18 1 0 -1.681562 2.309521 -1.008049 19 8 0 -0.769504 1.253437 0.221091 20 8 0 -1.957219 1.531393 -0.511949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087738 0.000000 3 H 1.088805 1.769894 0.000000 4 H 1.088647 1.769590 1.770066 0.000000 5 C 1.515731 2.158487 2.155543 2.132708 0.000000 6 H 2.158496 3.065208 2.510020 2.464471 1.092235 7 C 2.578253 2.805513 2.886142 3.497486 1.545491 8 H 2.843663 2.668726 3.490277 3.652117 1.994810 9 C 3.926914 4.283915 4.170591 4.719129 2.601069 10 H 4.187407 4.574067 4.642614 4.796005 2.704427 11 H 4.705322 4.869786 4.929934 5.580982 3.495232 12 C 4.480936 5.082534 4.416758 5.205655 3.286511 13 H 4.664084 5.202197 4.374798 5.495282 3.737040 14 H 5.511011 6.107693 5.491008 6.184776 4.227460 15 H 4.141798 4.932894 4.044583 4.694230 3.011920 16 O 2.451718 2.737148 3.384305 2.697756 1.422260 17 O 2.908329 2.653245 3.840255 3.386063 2.229228 18 H 4.300170 3.993430 4.158413 5.385379 4.092539 19 O 2.712779 2.790139 2.563947 3.783431 2.391291 20 O 4.119754 4.055817 3.933457 5.196675 3.676481 6 7 8 9 10 6 H 0.000000 7 C 2.194680 0.000000 8 H 2.924010 1.308825 0.000000 9 C 2.741186 1.508087 2.279768 0.000000 10 H 2.745675 2.097807 2.440571 1.089932 0.000000 11 H 3.791442 2.130760 2.574866 1.088209 1.754174 12 C 2.961529 2.532442 3.646935 1.529344 2.169061 13 H 3.528103 2.816830 4.025142 2.172801 3.075649 14 H 3.831248 3.466542 4.430210 2.159502 2.496605 15 H 2.358656 2.800492 3.954859 2.180929 2.533803 16 O 2.005877 2.292512 1.945256 3.010915 2.624998 17 O 3.146826 2.369921 1.281289 3.244696 3.015683 18 H 4.808017 2.810294 3.108859 3.484056 4.407995 19 O 3.002939 1.375704 2.243333 2.463113 3.337679 20 O 4.225561 2.301189 2.949003 2.734872 3.749508 11 12 13 14 15 11 H 0.000000 12 C 2.157273 0.000000 13 H 2.508164 1.088783 0.000000 14 H 2.488403 1.089121 1.764138 0.000000 15 H 3.072967 1.090400 1.765046 1.759641 0.000000 16 O 3.778091 4.037200 4.709635 4.772496 3.853787 17 O 3.649762 4.583608 5.112960 5.312927 4.695248 18 H 3.169966 4.158502 3.691660 4.947931 4.809134 19 O 2.781249 3.015914 2.772754 4.026235 3.336932 20 O 2.501391 3.229601 2.730626 4.020190 3.915743 16 17 18 19 20 16 O 0.000000 17 O 1.398298 0.000000 18 H 4.854067 4.279678 0.000000 19 O 3.449610 3.354454 1.859557 0.000000 20 O 4.539115 4.206056 0.963113 1.423122 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724627 0.988301 1.217550 2 1 0 1.982393 1.678989 0.417749 3 1 0 1.080716 1.500997 1.930303 4 1 0 2.637775 0.684236 1.726333 5 6 0 1.036825 -0.245244 0.667337 6 1 0 0.812621 -0.951762 1.469548 7 6 0 -0.210781 0.041589 -0.198542 8 1 0 0.579437 0.126305 -1.238447 9 6 0 -1.157487 -1.109298 -0.429916 10 1 0 -0.542432 -1.970646 -0.690184 11 1 0 -1.786221 -0.889028 -1.290365 12 6 0 -2.031323 -1.417135 0.786858 13 1 0 -2.667818 -0.569619 1.035931 14 1 0 -2.671290 -2.273393 0.578414 15 1 0 -1.429045 -1.659426 1.662945 16 8 0 1.844915 -0.971848 -0.250192 17 8 0 1.798839 -0.218719 -1.427440 18 1 0 -1.665088 2.272644 -1.095836 19 8 0 -0.762729 1.247715 0.166392 20 8 0 -1.943802 1.505531 -0.584523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839330 1.2075473 1.0536190 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4308888695 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4188313400 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000563 0.000351 -0.000057 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.809700742 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002337 0.000002418 0.000001880 2 1 -0.000002515 -0.000001281 0.000000761 3 1 0.000001228 0.000000741 -0.000000405 4 1 -0.000001516 -0.000003012 -0.000000422 5 6 0.000014242 -0.000009661 -0.000004738 6 1 0.000000548 0.000001997 0.000002380 7 6 -0.000011364 0.000053715 0.000013552 8 1 -0.000000094 0.000007140 0.000007628 9 6 -0.000000044 -0.000010202 -0.000001897 10 1 0.000003724 -0.000000254 -0.000000960 11 1 -0.000000834 -0.000001260 -0.000000754 12 6 0.000002898 0.000001132 -0.000002891 13 1 0.000000729 0.000000891 -0.000002039 14 1 0.000000096 0.000000619 -0.000000116 15 1 -0.000000475 0.000001746 -0.000000635 16 8 -0.000010696 -0.000002450 -0.000004447 17 8 -0.000000224 -0.000008696 0.000003485 18 1 -0.000011917 0.000015157 -0.000028309 19 8 0.000080720 -0.000067487 0.000047952 20 8 -0.000062170 0.000018748 -0.000030025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080720 RMS 0.000019881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099001 RMS 0.000011956 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08799 0.00187 0.00218 0.00348 0.00420 Eigenvalues --- 0.00495 0.00939 0.01316 0.02762 0.03000 Eigenvalues --- 0.03519 0.03616 0.03767 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05356 0.06328 0.06489 Eigenvalues --- 0.07053 0.09782 0.10536 0.11875 0.11924 Eigenvalues --- 0.12229 0.12626 0.13826 0.14231 0.15208 Eigenvalues --- 0.15909 0.17022 0.17664 0.19813 0.21051 Eigenvalues --- 0.23411 0.24627 0.25987 0.26590 0.26927 Eigenvalues --- 0.29012 0.30468 0.31853 0.32746 0.32930 Eigenvalues --- 0.32960 0.33112 0.33217 0.33462 0.33686 Eigenvalues --- 0.33804 0.34059 0.44695 0.48834 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74066 -0.59101 -0.14146 0.10919 -0.08096 D25 D27 D26 D34 A33 1 -0.07499 -0.07124 -0.06824 0.06509 -0.06430 RFO step: Lambda0=1.044648604D-10 Lambda=-1.24209034D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049767 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05553 0.00000 0.00000 0.00000 0.00000 2.05552 R2 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R3 2.05725 0.00000 0.00000 0.00000 0.00000 2.05724 R4 2.86432 0.00000 0.00000 -0.00001 -0.00001 2.86431 R5 2.06402 0.00000 0.00000 0.00000 0.00000 2.06403 R6 2.92055 0.00000 0.00000 0.00004 0.00004 2.92059 R7 2.68768 0.00000 0.00000 -0.00004 -0.00004 2.68765 R8 2.47332 -0.00001 0.00000 0.00004 0.00004 2.47336 R9 2.84987 0.00000 0.00000 0.00006 0.00006 2.84993 R10 2.59970 -0.00003 0.00000 -0.00015 -0.00015 2.59955 R11 2.42129 0.00000 0.00000 -0.00003 -0.00003 2.42125 R12 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R13 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R14 2.89004 -0.00001 0.00000 -0.00003 -0.00003 2.89001 R15 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R16 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R17 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R18 2.64240 0.00000 0.00000 -0.00003 -0.00003 2.64237 R19 1.82002 0.00002 0.00000 0.00007 0.00007 1.82009 R20 2.68931 0.00010 0.00000 0.00032 0.00032 2.68963 A1 1.89915 0.00000 0.00000 -0.00002 -0.00002 1.89913 A2 1.89887 0.00000 0.00000 0.00002 0.00002 1.89889 A3 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A4 1.89825 0.00000 0.00000 0.00001 0.00001 1.89826 A5 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A6 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A7 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A8 2.00275 0.00000 0.00000 -0.00003 -0.00003 2.00272 A9 1.97374 0.00001 0.00000 0.00007 0.00007 1.97381 A10 1.94533 0.00000 0.00000 0.00000 0.00000 1.94533 A11 1.83380 0.00000 0.00000 0.00001 0.00001 1.83381 A12 1.76404 0.00000 0.00000 -0.00005 -0.00005 1.76399 A13 1.54056 0.00000 0.00000 -0.00009 -0.00009 1.54047 A14 2.03877 -0.00001 0.00000 -0.00015 -0.00015 2.03862 A15 1.91556 0.00001 0.00000 0.00011 0.00011 1.91567 A16 1.88232 0.00000 0.00000 -0.00017 -0.00017 1.88215 A17 1.97823 0.00000 0.00000 0.00014 0.00014 1.97837 A18 2.04644 0.00000 0.00000 0.00011 0.00011 2.04655 A19 2.31090 0.00000 0.00000 0.00001 0.00001 2.31091 A20 1.86031 0.00000 0.00000 -0.00004 -0.00004 1.86027 A21 1.90661 0.00000 0.00000 0.00006 0.00006 1.90667 A22 1.97168 -0.00001 0.00000 -0.00006 -0.00006 1.97162 A23 1.87254 0.00000 0.00000 0.00001 0.00001 1.87255 A24 1.93194 0.00000 0.00000 0.00004 0.00004 1.93199 A25 1.91741 0.00000 0.00000 -0.00001 -0.00001 1.91740 A26 1.93837 0.00000 0.00000 -0.00003 -0.00003 1.93834 A27 1.91954 0.00000 0.00000 0.00002 0.00002 1.91956 A28 1.94805 0.00000 0.00000 0.00000 0.00000 1.94805 A29 1.88836 0.00000 0.00000 0.00001 0.00001 1.88837 A30 1.88816 0.00000 0.00000 -0.00001 -0.00001 1.88815 A31 1.87930 0.00000 0.00000 0.00001 0.00001 1.87931 A32 1.82270 0.00000 0.00000 0.00000 0.00000 1.82270 A33 1.62303 0.00000 0.00000 0.00000 0.00000 1.62303 A34 1.93032 0.00000 0.00000 0.00001 0.00001 1.93033 A35 1.75611 0.00004 0.00000 0.00024 0.00024 1.75635 D1 3.10572 0.00000 0.00000 -0.00004 -0.00004 3.10568 D2 -0.95759 0.00000 0.00000 -0.00006 -0.00006 -0.95765 D3 1.05370 0.00000 0.00000 -0.00010 -0.00010 1.05359 D4 -1.06788 0.00000 0.00000 -0.00007 -0.00007 -1.06795 D5 1.15200 0.00000 0.00000 -0.00009 -0.00009 1.15191 D6 -3.11990 0.00000 0.00000 -0.00013 -0.00013 -3.12003 D7 1.01695 0.00000 0.00000 -0.00006 -0.00006 1.01689 D8 -3.04636 0.00000 0.00000 -0.00008 -0.00008 -3.04644 D9 -1.03508 0.00000 0.00000 -0.00012 -0.00012 -1.03520 D10 1.54262 0.00000 0.00000 -0.00023 -0.00023 1.54239 D11 -2.83526 0.00000 0.00000 -0.00049 -0.00049 -2.83575 D12 -0.45103 0.00000 0.00000 -0.00036 -0.00036 -0.45138 D13 -2.52774 0.00000 0.00000 -0.00025 -0.00025 -2.52799 D14 -0.62244 0.00000 0.00000 -0.00051 -0.00051 -0.62295 D15 1.76180 0.00000 0.00000 -0.00038 -0.00038 1.76142 D16 -0.58699 0.00000 0.00000 -0.00026 -0.00026 -0.58726 D17 1.31831 -0.00001 0.00000 -0.00052 -0.00052 1.31779 D18 -2.58064 0.00000 0.00000 -0.00039 -0.00039 -2.58103 D19 -1.32648 0.00000 0.00000 0.00017 0.00017 -1.32630 D20 2.84825 0.00000 0.00000 0.00013 0.00013 2.84838 D21 0.82326 0.00000 0.00000 0.00014 0.00014 0.82340 D22 0.24946 0.00000 0.00000 0.00046 0.00046 0.24992 D23 -1.80426 0.00001 0.00000 0.00068 0.00068 -1.80358 D24 2.18341 0.00001 0.00000 0.00056 0.00056 2.18396 D25 -0.79792 0.00000 0.00000 0.00039 0.00039 -0.79753 D26 -2.81588 0.00000 0.00000 0.00037 0.00037 -2.81551 D27 1.32759 0.00000 0.00000 0.00038 0.00038 1.32796 D28 0.90039 0.00000 0.00000 0.00013 0.00013 0.90052 D29 -1.11757 0.00000 0.00000 0.00011 0.00011 -1.11746 D30 3.02589 0.00000 0.00000 0.00012 0.00012 3.02601 D31 -3.12511 0.00000 0.00000 0.00026 0.00026 -3.12486 D32 1.14011 0.00000 0.00000 0.00024 0.00024 1.14035 D33 -0.99961 0.00000 0.00000 0.00025 0.00025 -0.99936 D34 -3.10203 0.00000 0.00000 -0.00018 -0.00018 -3.10222 D35 1.49007 0.00000 0.00000 -0.00019 -0.00019 1.48988 D36 -0.72151 0.00000 0.00000 -0.00018 -0.00018 -0.72169 D37 0.22317 0.00000 0.00000 -0.00041 -0.00041 0.22276 D38 1.08341 0.00000 0.00000 0.00031 0.00031 1.08372 D39 -3.10993 0.00000 0.00000 0.00032 0.00032 -3.10961 D40 -1.02521 0.00000 0.00000 0.00034 0.00034 -1.02487 D41 -3.11512 0.00000 0.00000 0.00025 0.00025 -3.11487 D42 -1.02528 0.00000 0.00000 0.00026 0.00026 -1.02502 D43 1.05944 0.00000 0.00000 0.00028 0.00028 1.05972 D44 -1.05027 0.00000 0.00000 0.00027 0.00027 -1.04999 D45 1.03957 0.00000 0.00000 0.00028 0.00028 1.03986 D46 3.12429 0.00000 0.00000 0.00030 0.00030 3.12460 D47 -0.62115 0.00000 0.00000 0.00008 0.00008 -0.62107 D48 -1.99246 0.00001 0.00000 0.00314 0.00314 -1.98932 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002640 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-6.205229D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727621 0.963764 1.241349 2 1 0 1.979302 1.672195 0.455250 3 1 0 1.092235 1.461387 1.972204 4 1 0 2.644938 0.645658 1.733779 5 6 0 1.030997 -0.254923 0.669562 6 1 0 0.812887 -0.979349 1.457352 7 6 0 -0.224433 0.055140 -0.176819 8 1 0 0.555710 0.162333 -1.222267 9 6 0 -1.176117 -1.087981 -0.425794 10 1 0 -0.565645 -1.944329 -0.712053 11 1 0 -1.812644 -0.846348 -1.274703 12 6 0 -2.038843 -1.422194 0.791930 13 1 0 -2.671044 -0.579412 1.066673 14 1 0 -2.682657 -2.272145 0.569966 15 1 0 -1.428676 -1.685854 1.656309 16 8 0 1.827784 -0.962014 -0.272735 17 8 0 1.772121 -0.181475 -1.431550 18 1 0 -1.681106 2.308338 -1.009446 19 8 0 -0.769722 1.253516 0.221794 20 8 0 -1.957528 1.531726 -0.511328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087736 0.000000 3 H 1.088804 1.769880 0.000000 4 H 1.088646 1.769601 1.770070 0.000000 5 C 1.515725 2.158471 2.155538 2.132700 0.000000 6 H 2.158491 3.065195 2.510040 2.464442 1.092236 7 C 2.578238 2.805500 2.886078 3.497483 1.545511 8 H 2.843425 2.668400 3.489992 3.651942 1.994747 9 C 3.926922 4.283863 4.170742 4.719081 2.600989 10 H 4.187105 4.573686 4.642489 4.795620 2.704111 11 H 4.705369 4.869770 4.930149 5.580958 3.495175 12 C 4.481185 5.082724 4.417209 5.205852 3.286550 13 H 4.664778 5.202816 4.375742 5.495953 3.737392 14 H 5.511117 6.107770 5.491388 6.184764 4.227332 15 H 4.141845 4.932885 4.044738 4.694282 3.011847 16 O 2.451754 2.737147 3.384324 2.697860 1.422241 17 O 2.908253 2.653117 3.840153 3.386040 2.229199 18 H 4.300392 3.993569 4.159204 5.385577 4.092050 19 O 2.712963 2.790507 2.563987 3.783582 2.391333 20 O 4.120046 4.056185 3.933692 5.196953 3.676669 6 7 8 9 10 6 H 0.000000 7 C 2.194702 0.000000 8 H 2.924027 1.308845 0.000000 9 C 2.741200 1.508117 2.279667 0.000000 10 H 2.745515 2.097803 2.440447 1.089933 0.000000 11 H 3.791468 2.130832 2.574741 1.088210 1.754179 12 C 2.961631 2.532404 3.646837 1.529328 2.169079 13 H 3.528506 2.816884 4.025094 2.172765 3.075642 14 H 3.831136 3.466527 4.430103 2.159501 2.496553 15 H 2.358672 2.800289 3.954716 2.180915 2.533924 16 O 2.005870 2.292465 1.945234 3.010434 2.624204 17 O 3.146822 2.369929 1.281272 3.244288 3.015042 18 H 4.807700 2.809282 3.107085 3.482908 4.406572 19 O 3.002822 1.375623 2.243382 2.463155 3.337653 20 O 4.225683 2.301265 2.949074 2.735103 3.749746 11 12 13 14 15 11 H 0.000000 12 C 2.157252 0.000000 13 H 2.508017 1.088781 0.000000 14 H 2.488499 1.089120 1.764143 0.000000 15 H 3.072952 1.090400 1.765039 1.759644 0.000000 16 O 3.777570 4.036840 4.709549 4.771862 3.853528 17 O 3.649273 4.583305 5.112845 5.312440 4.695011 18 H 3.168550 4.158100 3.691795 4.947573 4.808694 19 O 2.781478 3.015816 2.772810 4.026268 3.336457 20 O 2.501794 3.229665 2.730586 4.020504 3.915502 16 17 18 19 20 16 O 0.000000 17 O 1.398282 0.000000 18 H 4.852860 4.278097 0.000000 19 O 3.449661 3.354654 1.859898 0.000000 20 O 4.539190 4.206203 0.963149 1.423289 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724944 0.988536 1.217190 2 1 0 1.982700 1.678976 0.417175 3 1 0 1.081178 1.501516 1.929869 4 1 0 2.638101 0.684474 1.725954 5 6 0 1.036912 -0.245052 0.667376 6 1 0 0.812746 -0.951354 1.469788 7 6 0 -0.210821 0.041778 -0.198359 8 1 0 0.579367 0.126440 -1.238316 9 6 0 -1.157272 -1.109353 -0.429748 10 1 0 -0.541962 -1.970588 -0.689791 11 1 0 -1.785946 -0.889377 -1.290318 12 6 0 -2.031201 -1.417143 0.786952 13 1 0 -2.668093 -0.569799 1.035588 14 1 0 -2.670763 -2.273749 0.578703 15 1 0 -1.428986 -1.658847 1.663244 16 8 0 1.844660 -0.971982 -0.250167 17 8 0 1.798602 -0.219007 -1.427493 18 1 0 -1.664547 2.270999 -1.097980 19 8 0 -0.762876 1.247752 0.166606 20 8 0 -1.944032 1.505575 -0.584493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839101 1.2075852 1.0536140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4312085880 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4191503628 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000032 -0.000009 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.809700807 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000646 -0.000000369 -0.000000338 2 1 -0.000000298 0.000000102 0.000000252 3 1 0.000000262 -0.000000755 0.000000865 4 1 0.000000376 -0.000000317 -0.000000232 5 6 -0.000001418 -0.000000130 0.000002067 6 1 -0.000000916 0.000001139 0.000001280 7 6 0.000003668 -0.000008377 -0.000005975 8 1 0.000002404 0.000003866 0.000000809 9 6 0.000001033 -0.000000005 -0.000001537 10 1 -0.000000179 0.000000027 0.000000344 11 1 0.000000707 0.000001435 0.000000492 12 6 -0.000000097 -0.000000090 -0.000000159 13 1 -0.000000409 0.000000489 0.000000077 14 1 -0.000000697 0.000000608 -0.000000478 15 1 -0.000000698 0.000000179 0.000000003 16 8 0.000000670 -0.000004300 0.000004207 17 8 -0.000000254 0.000000872 -0.000005281 18 1 0.000003214 -0.000003496 0.000000114 19 8 -0.000018939 0.000008648 -0.000005891 20 8 0.000010927 0.000000474 0.000009380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018939 RMS 0.000003927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016769 RMS 0.000002105 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08819 0.00186 0.00235 0.00270 0.00358 Eigenvalues --- 0.00421 0.00932 0.01316 0.02762 0.03004 Eigenvalues --- 0.03519 0.03617 0.03766 0.04330 0.04436 Eigenvalues --- 0.04486 0.04579 0.05360 0.06330 0.06491 Eigenvalues --- 0.07052 0.09794 0.10533 0.11876 0.11925 Eigenvalues --- 0.12229 0.12629 0.13827 0.14233 0.15209 Eigenvalues --- 0.15909 0.17030 0.17682 0.19814 0.21052 Eigenvalues --- 0.23413 0.24634 0.25992 0.26611 0.26954 Eigenvalues --- 0.29024 0.30475 0.31933 0.32746 0.32932 Eigenvalues --- 0.32961 0.33113 0.33217 0.33462 0.33686 Eigenvalues --- 0.33805 0.34059 0.44713 0.48834 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74054 -0.59109 -0.14136 0.10928 -0.08094 D25 D27 D26 D34 A33 1 -0.07522 -0.07150 -0.06852 0.06553 -0.06433 RFO step: Lambda0=1.014563433D-11 Lambda=-1.87624453D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033443 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R2 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R3 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R4 2.86431 0.00000 0.00000 0.00000 0.00000 2.86431 R5 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R6 2.92059 0.00000 0.00000 -0.00001 -0.00001 2.92058 R7 2.68765 0.00000 0.00000 0.00001 0.00001 2.68766 R8 2.47336 0.00000 0.00000 0.00004 0.00004 2.47340 R9 2.84993 0.00000 0.00000 -0.00001 -0.00001 2.84992 R10 2.59955 0.00001 0.00000 0.00006 0.00006 2.59961 R11 2.42125 0.00000 0.00000 0.00000 0.00000 2.42125 R12 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R13 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R14 2.89001 0.00000 0.00000 0.00000 0.00000 2.89002 R15 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R16 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R17 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R18 2.64237 0.00000 0.00000 0.00003 0.00003 2.64240 R19 1.82009 0.00000 0.00000 0.00000 0.00000 1.82009 R20 2.68963 -0.00002 0.00000 -0.00015 -0.00015 2.68947 A1 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A2 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A3 1.93625 0.00000 0.00000 0.00002 0.00002 1.93627 A4 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A5 1.93102 0.00000 0.00000 -0.00001 -0.00001 1.93101 A6 1.89966 0.00000 0.00000 -0.00001 -0.00001 1.89965 A7 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A8 2.00272 0.00000 0.00000 -0.00002 -0.00002 2.00270 A9 1.97381 0.00000 0.00000 0.00000 0.00000 1.97381 A10 1.94533 0.00000 0.00000 0.00002 0.00002 1.94536 A11 1.83381 0.00000 0.00000 0.00002 0.00002 1.83384 A12 1.76399 0.00000 0.00000 -0.00003 -0.00003 1.76396 A13 1.54047 0.00000 0.00000 -0.00005 -0.00005 1.54043 A14 2.03862 0.00000 0.00000 0.00002 0.00002 2.03864 A15 1.91567 0.00000 0.00000 0.00000 0.00000 1.91566 A16 1.88215 0.00000 0.00000 0.00000 0.00000 1.88214 A17 1.97837 0.00000 0.00000 0.00005 0.00005 1.97842 A18 2.04655 0.00000 0.00000 -0.00001 -0.00001 2.04654 A19 2.31091 0.00000 0.00000 0.00000 0.00000 2.31091 A20 1.86027 0.00000 0.00000 0.00001 0.00001 1.86028 A21 1.90667 0.00000 0.00000 -0.00001 -0.00001 1.90667 A22 1.97162 0.00000 0.00000 -0.00001 -0.00001 1.97161 A23 1.87255 0.00000 0.00000 0.00001 0.00001 1.87256 A24 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A25 1.91740 0.00000 0.00000 -0.00001 -0.00001 1.91739 A26 1.93834 0.00000 0.00000 0.00000 0.00000 1.93834 A27 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A28 1.94805 0.00000 0.00000 0.00000 0.00000 1.94805 A29 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A30 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A31 1.87931 0.00000 0.00000 0.00000 0.00000 1.87931 A32 1.82270 0.00000 0.00000 -0.00001 -0.00001 1.82270 A33 1.62303 0.00000 0.00000 0.00001 0.00001 1.62304 A34 1.93033 0.00000 0.00000 0.00008 0.00008 1.93041 A35 1.75635 0.00000 0.00000 0.00009 0.00009 1.75644 D1 3.10568 0.00000 0.00000 0.00029 0.00029 3.10597 D2 -0.95765 0.00000 0.00000 0.00030 0.00030 -0.95734 D3 1.05359 0.00000 0.00000 0.00026 0.00026 1.05386 D4 -1.06795 0.00000 0.00000 0.00029 0.00029 -1.06766 D5 1.15191 0.00000 0.00000 0.00031 0.00031 1.15222 D6 -3.12003 0.00000 0.00000 0.00027 0.00027 -3.11977 D7 1.01689 0.00000 0.00000 0.00028 0.00028 1.01717 D8 -3.04644 0.00000 0.00000 0.00030 0.00030 -3.04614 D9 -1.03520 0.00000 0.00000 0.00026 0.00026 -1.03494 D10 1.54239 0.00000 0.00000 -0.00024 -0.00024 1.54215 D11 -2.83575 0.00000 0.00000 -0.00027 -0.00027 -2.83602 D12 -0.45138 0.00000 0.00000 -0.00027 -0.00027 -0.45166 D13 -2.52799 0.00000 0.00000 -0.00024 -0.00024 -2.52823 D14 -0.62295 0.00000 0.00000 -0.00026 -0.00026 -0.62321 D15 1.76142 0.00000 0.00000 -0.00027 -0.00027 1.76115 D16 -0.58726 0.00000 0.00000 -0.00022 -0.00022 -0.58747 D17 1.31779 0.00000 0.00000 -0.00024 -0.00024 1.31754 D18 -2.58103 0.00000 0.00000 -0.00025 -0.00025 -2.58128 D19 -1.32630 0.00000 0.00000 0.00011 0.00011 -1.32619 D20 2.84838 0.00000 0.00000 0.00010 0.00010 2.84848 D21 0.82340 0.00000 0.00000 0.00007 0.00007 0.82348 D22 0.24992 0.00000 0.00000 0.00042 0.00042 0.25034 D23 -1.80358 0.00000 0.00000 0.00041 0.00041 -1.80317 D24 2.18396 0.00000 0.00000 0.00040 0.00040 2.18436 D25 -0.79753 0.00000 0.00000 0.00005 0.00005 -0.79748 D26 -2.81551 0.00000 0.00000 0.00004 0.00004 -2.81547 D27 1.32796 0.00000 0.00000 0.00006 0.00006 1.32802 D28 0.90052 0.00000 0.00000 0.00000 0.00000 0.90052 D29 -1.11746 0.00000 0.00000 -0.00001 -0.00001 -1.11748 D30 3.02601 0.00000 0.00000 0.00001 0.00001 3.02602 D31 -3.12486 0.00000 0.00000 0.00005 0.00005 -3.12480 D32 1.14035 0.00000 0.00000 0.00004 0.00004 1.14039 D33 -0.99936 0.00000 0.00000 0.00006 0.00006 -0.99930 D34 -3.10222 0.00000 0.00000 -0.00005 -0.00005 -3.10227 D35 1.48988 0.00000 0.00000 -0.00001 -0.00001 1.48986 D36 -0.72169 0.00000 0.00000 -0.00004 -0.00004 -0.72173 D37 0.22276 0.00000 0.00000 -0.00039 -0.00039 0.22237 D38 1.08372 0.00000 0.00000 0.00008 0.00008 1.08380 D39 -3.10961 0.00000 0.00000 0.00008 0.00008 -3.10953 D40 -1.02487 0.00000 0.00000 0.00008 0.00008 -1.02479 D41 -3.11487 0.00000 0.00000 0.00009 0.00009 -3.11478 D42 -1.02502 0.00000 0.00000 0.00009 0.00009 -1.02493 D43 1.05972 0.00000 0.00000 0.00009 0.00009 1.05981 D44 -1.04999 0.00000 0.00000 0.00010 0.00010 -1.04990 D45 1.03986 0.00000 0.00000 0.00010 0.00010 1.03995 D46 3.12460 0.00000 0.00000 0.00010 0.00010 3.12470 D47 -0.62107 0.00000 0.00000 0.00012 0.00012 -0.62095 D48 -1.98932 0.00001 0.00000 0.00220 0.00220 -1.98712 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001715 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-9.376153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5455 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4222 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3088 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5081 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3756 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2813 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0882 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5293 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9631 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7985 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.9389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7624 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6394 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.8422 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6687 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.7474 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.0908 -DE/DX = 0.0 ! ! A10 A(6,5,7) 111.4595 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.0698 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.0689 -DE/DX = 0.0 ! ! A13 A(5,7,8) 88.2625 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.8042 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.7597 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.8392 -DE/DX = 0.0 ! ! A17 A(8,7,19) 113.3521 -DE/DX = 0.0 ! ! A18 A(9,7,19) 117.2589 -DE/DX = 0.0 ! ! A19 A(7,8,17) 132.4055 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.5856 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.2442 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.9655 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.2892 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.6948 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.8588 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0586 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.9829 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.6151 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1957 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.1831 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.6764 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.4332 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.993 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.5997 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.6314 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.9422 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -54.8691 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.3665 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.1891 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 65.9996 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.7648 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 58.2633 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.548 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -59.3124 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 88.3724 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -162.4767 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -25.8624 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -144.8433 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -35.6924 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 100.9219 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -33.6473 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 75.5036 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -147.8822 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -75.9914 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 163.2003 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 47.1775 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) 14.3193 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -103.3376 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 125.1319 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -45.6951 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -161.3167 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 76.0867 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 51.5958 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -64.0259 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 173.3776 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -179.0411 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 65.3373 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -57.2593 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -177.7439 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 85.3637 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -41.3498 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) 12.7633 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.0926 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -178.1677 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -58.7209 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.4691 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.7294 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.7174 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.1603 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.5794 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.0262 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) -35.5849 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -113.9796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727621 0.963764 1.241349 2 1 0 1.979302 1.672195 0.455250 3 1 0 1.092235 1.461387 1.972204 4 1 0 2.644938 0.645658 1.733779 5 6 0 1.030997 -0.254923 0.669562 6 1 0 0.812887 -0.979349 1.457352 7 6 0 -0.224433 0.055140 -0.176819 8 1 0 0.555710 0.162333 -1.222267 9 6 0 -1.176117 -1.087981 -0.425794 10 1 0 -0.565645 -1.944329 -0.712053 11 1 0 -1.812644 -0.846348 -1.274703 12 6 0 -2.038843 -1.422194 0.791930 13 1 0 -2.671044 -0.579412 1.066673 14 1 0 -2.682657 -2.272145 0.569966 15 1 0 -1.428676 -1.685854 1.656309 16 8 0 1.827784 -0.962014 -0.272735 17 8 0 1.772121 -0.181475 -1.431550 18 1 0 -1.681106 2.308338 -1.009446 19 8 0 -0.769722 1.253516 0.221794 20 8 0 -1.957528 1.531726 -0.511328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087736 0.000000 3 H 1.088804 1.769880 0.000000 4 H 1.088646 1.769601 1.770070 0.000000 5 C 1.515725 2.158471 2.155538 2.132700 0.000000 6 H 2.158491 3.065195 2.510040 2.464442 1.092236 7 C 2.578238 2.805500 2.886078 3.497483 1.545511 8 H 2.843425 2.668400 3.489992 3.651942 1.994747 9 C 3.926922 4.283863 4.170742 4.719081 2.600989 10 H 4.187105 4.573686 4.642489 4.795620 2.704111 11 H 4.705369 4.869770 4.930149 5.580958 3.495175 12 C 4.481185 5.082724 4.417209 5.205852 3.286550 13 H 4.664778 5.202816 4.375742 5.495953 3.737392 14 H 5.511117 6.107770 5.491388 6.184764 4.227332 15 H 4.141845 4.932885 4.044738 4.694282 3.011847 16 O 2.451754 2.737147 3.384324 2.697860 1.422241 17 O 2.908253 2.653117 3.840153 3.386040 2.229199 18 H 4.300392 3.993569 4.159204 5.385577 4.092050 19 O 2.712963 2.790507 2.563987 3.783582 2.391333 20 O 4.120046 4.056185 3.933692 5.196953 3.676669 6 7 8 9 10 6 H 0.000000 7 C 2.194702 0.000000 8 H 2.924027 1.308845 0.000000 9 C 2.741200 1.508117 2.279667 0.000000 10 H 2.745515 2.097803 2.440447 1.089933 0.000000 11 H 3.791468 2.130832 2.574741 1.088210 1.754179 12 C 2.961631 2.532404 3.646837 1.529328 2.169079 13 H 3.528506 2.816884 4.025094 2.172765 3.075642 14 H 3.831136 3.466527 4.430103 2.159501 2.496553 15 H 2.358672 2.800289 3.954716 2.180915 2.533924 16 O 2.005870 2.292465 1.945234 3.010434 2.624204 17 O 3.146822 2.369929 1.281272 3.244288 3.015042 18 H 4.807700 2.809282 3.107085 3.482908 4.406572 19 O 3.002822 1.375623 2.243382 2.463155 3.337653 20 O 4.225683 2.301265 2.949074 2.735103 3.749746 11 12 13 14 15 11 H 0.000000 12 C 2.157252 0.000000 13 H 2.508017 1.088781 0.000000 14 H 2.488499 1.089120 1.764143 0.000000 15 H 3.072952 1.090400 1.765039 1.759644 0.000000 16 O 3.777570 4.036840 4.709549 4.771862 3.853528 17 O 3.649273 4.583305 5.112845 5.312440 4.695011 18 H 3.168550 4.158100 3.691795 4.947573 4.808694 19 O 2.781478 3.015816 2.772810 4.026268 3.336457 20 O 2.501794 3.229665 2.730586 4.020504 3.915502 16 17 18 19 20 16 O 0.000000 17 O 1.398282 0.000000 18 H 4.852860 4.278097 0.000000 19 O 3.449661 3.354654 1.859898 0.000000 20 O 4.539190 4.206203 0.963149 1.423289 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724944 0.988536 1.217190 2 1 0 1.982700 1.678976 0.417175 3 1 0 1.081178 1.501516 1.929869 4 1 0 2.638101 0.684474 1.725954 5 6 0 1.036912 -0.245052 0.667376 6 1 0 0.812746 -0.951354 1.469788 7 6 0 -0.210821 0.041778 -0.198359 8 1 0 0.579367 0.126440 -1.238316 9 6 0 -1.157272 -1.109353 -0.429748 10 1 0 -0.541962 -1.970588 -0.689791 11 1 0 -1.785946 -0.889377 -1.290318 12 6 0 -2.031201 -1.417143 0.786952 13 1 0 -2.668093 -0.569799 1.035588 14 1 0 -2.670763 -2.273749 0.578703 15 1 0 -1.428986 -1.658847 1.663244 16 8 0 1.844660 -0.971982 -0.250167 17 8 0 1.798602 -0.219007 -1.427493 18 1 0 -1.664547 2.270999 -1.097980 19 8 0 -0.762876 1.247752 0.166606 20 8 0 -1.944032 1.505575 -0.584493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839101 1.2075852 1.0536140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35848 -19.33981 -19.31500 -19.30336 -10.37388 Alpha occ. eigenvalues -- -10.36086 -10.29911 -10.28552 -10.28117 -1.27876 Alpha occ. eigenvalues -- -1.24268 -1.06314 -0.98048 -0.90122 -0.85760 Alpha occ. eigenvalues -- -0.79830 -0.72877 -0.68918 -0.64499 -0.63919 Alpha occ. eigenvalues -- -0.60529 -0.58025 -0.55718 -0.54725 -0.53105 Alpha occ. eigenvalues -- -0.50234 -0.49464 -0.48402 -0.47076 -0.46509 Alpha occ. eigenvalues -- -0.45370 -0.44354 -0.42708 -0.41812 -0.40462 Alpha occ. eigenvalues -- -0.33437 -0.31111 Alpha virt. eigenvalues -- 0.02500 0.03320 0.03604 0.04569 0.05160 Alpha virt. eigenvalues -- 0.05504 0.05917 0.06171 0.06771 0.07697 Alpha virt. eigenvalues -- 0.07796 0.08531 0.09778 0.10662 0.10896 Alpha virt. eigenvalues -- 0.11631 0.11857 0.12432 0.12907 0.13009 Alpha virt. eigenvalues -- 0.13612 0.13985 0.14572 0.14768 0.15389 Alpha virt. eigenvalues -- 0.15629 0.15754 0.16321 0.16647 0.17249 Alpha virt. eigenvalues -- 0.18275 0.19332 0.19668 0.20206 0.20751 Alpha virt. eigenvalues -- 0.21395 0.21720 0.22011 0.22500 0.23151 Alpha virt. eigenvalues -- 0.23396 0.24494 0.24865 0.25166 0.25700 Alpha virt. eigenvalues -- 0.25805 0.26465 0.27667 0.27949 0.28183 Alpha virt. eigenvalues -- 0.28519 0.29223 0.29794 0.30331 0.30756 Alpha virt. eigenvalues -- 0.31350 0.31504 0.32461 0.32889 0.33278 Alpha virt. eigenvalues -- 0.33652 0.34050 0.34800 0.35470 0.36086 Alpha virt. eigenvalues -- 0.36260 0.37086 0.37701 0.37820 0.38387 Alpha virt. eigenvalues -- 0.38975 0.39616 0.39971 0.40496 0.40785 Alpha virt. eigenvalues -- 0.41095 0.41386 0.41535 0.42169 0.42621 Alpha virt. eigenvalues -- 0.43169 0.43409 0.43990 0.44385 0.44441 Alpha virt. eigenvalues -- 0.45015 0.45844 0.46146 0.46646 0.47253 Alpha virt. eigenvalues -- 0.47711 0.48859 0.49013 0.49620 0.50287 Alpha virt. eigenvalues -- 0.50876 0.51688 0.52804 0.53165 0.53249 Alpha virt. eigenvalues -- 0.53482 0.53703 0.55004 0.55281 0.56078 Alpha virt. eigenvalues -- 0.56457 0.56969 0.57593 0.57835 0.58624 Alpha virt. eigenvalues -- 0.59210 0.59660 0.59904 0.60919 0.61850 Alpha virt. eigenvalues -- 0.62698 0.62804 0.64661 0.64885 0.65774 Alpha virt. eigenvalues -- 0.66114 0.67044 0.67914 0.68616 0.69198 Alpha virt. eigenvalues -- 0.69733 0.71749 0.72155 0.72915 0.73537 Alpha virt. eigenvalues -- 0.74168 0.75164 0.75816 0.75882 0.76394 Alpha virt. eigenvalues -- 0.77666 0.78081 0.78954 0.79336 0.79996 Alpha virt. eigenvalues -- 0.80837 0.81188 0.82306 0.83007 0.83409 Alpha virt. eigenvalues -- 0.84090 0.84505 0.85235 0.85846 0.86144 Alpha virt. eigenvalues -- 0.87158 0.87912 0.88215 0.88507 0.89481 Alpha virt. eigenvalues -- 0.89915 0.90769 0.91561 0.91976 0.92850 Alpha virt. eigenvalues -- 0.93339 0.93672 0.94759 0.95172 0.95968 Alpha virt. eigenvalues -- 0.96148 0.96813 0.97820 0.98021 0.98678 Alpha virt. eigenvalues -- 0.99141 1.00008 1.01020 1.01103 1.01549 Alpha virt. eigenvalues -- 1.02530 1.03174 1.03415 1.03763 1.04371 Alpha virt. eigenvalues -- 1.06219 1.06692 1.07295 1.07679 1.07938 Alpha virt. eigenvalues -- 1.09413 1.09705 1.10798 1.11459 1.11735 Alpha virt. eigenvalues -- 1.12697 1.13271 1.13904 1.14774 1.15386 Alpha virt. eigenvalues -- 1.16245 1.16644 1.17196 1.18510 1.18756 Alpha virt. eigenvalues -- 1.19840 1.20777 1.21074 1.21383 1.22104 Alpha virt. eigenvalues -- 1.23407 1.23906 1.25002 1.25830 1.27298 Alpha virt. eigenvalues -- 1.27812 1.29167 1.29854 1.29926 1.31014 Alpha virt. eigenvalues -- 1.31273 1.32623 1.33568 1.33821 1.34955 Alpha virt. eigenvalues -- 1.35485 1.36167 1.37555 1.37815 1.39418 Alpha virt. eigenvalues -- 1.39616 1.40928 1.41419 1.41736 1.42202 Alpha virt. eigenvalues -- 1.42460 1.44388 1.45708 1.46451 1.46952 Alpha virt. eigenvalues -- 1.48938 1.49704 1.50936 1.51676 1.51984 Alpha virt. eigenvalues -- 1.52691 1.53552 1.53943 1.54834 1.55107 Alpha virt. eigenvalues -- 1.56098 1.56364 1.57321 1.57689 1.58759 Alpha virt. eigenvalues -- 1.59015 1.59844 1.60017 1.60477 1.61155 Alpha virt. eigenvalues -- 1.62405 1.63255 1.63937 1.64251 1.65129 Alpha virt. eigenvalues -- 1.65699 1.66387 1.66936 1.68065 1.69231 Alpha virt. eigenvalues -- 1.69599 1.70326 1.71179 1.71678 1.72131 Alpha virt. eigenvalues -- 1.73475 1.74128 1.74548 1.75637 1.76705 Alpha virt. eigenvalues -- 1.77186 1.78184 1.79188 1.79551 1.81297 Alpha virt. eigenvalues -- 1.82457 1.83542 1.84733 1.84895 1.87183 Alpha virt. eigenvalues -- 1.87377 1.88352 1.88641 1.90362 1.91870 Alpha virt. eigenvalues -- 1.91915 1.92531 1.93623 1.95048 1.96247 Alpha virt. eigenvalues -- 1.96698 1.97588 1.98351 1.99345 1.99582 Alpha virt. eigenvalues -- 2.01767 2.02322 2.04711 2.05005 2.06042 Alpha virt. eigenvalues -- 2.08750 2.09070 2.10593 2.10710 2.11405 Alpha virt. eigenvalues -- 2.11958 2.13421 2.13574 2.14864 2.15095 Alpha virt. eigenvalues -- 2.17211 2.18444 2.18989 2.20611 2.21312 Alpha virt. eigenvalues -- 2.22067 2.23286 2.24997 2.26595 2.27011 Alpha virt. eigenvalues -- 2.27375 2.28720 2.30817 2.31308 2.32265 Alpha virt. eigenvalues -- 2.33086 2.34113 2.35360 2.36998 2.38236 Alpha virt. eigenvalues -- 2.40499 2.41460 2.43243 2.43681 2.45385 Alpha virt. eigenvalues -- 2.45833 2.46476 2.48846 2.50053 2.50884 Alpha virt. eigenvalues -- 2.53624 2.55491 2.56976 2.58753 2.60176 Alpha virt. eigenvalues -- 2.61947 2.64887 2.66434 2.67788 2.68543 Alpha virt. eigenvalues -- 2.70116 2.70425 2.73187 2.74149 2.78414 Alpha virt. eigenvalues -- 2.79176 2.79625 2.81832 2.84147 2.84676 Alpha virt. eigenvalues -- 2.86004 2.86790 2.90345 2.92044 2.95326 Alpha virt. eigenvalues -- 2.96585 2.99076 3.00145 3.01142 3.02259 Alpha virt. eigenvalues -- 3.04138 3.05353 3.07157 3.10833 3.12677 Alpha virt. eigenvalues -- 3.15711 3.15822 3.18748 3.20631 3.22068 Alpha virt. eigenvalues -- 3.22954 3.24624 3.25918 3.28839 3.29521 Alpha virt. eigenvalues -- 3.30404 3.32580 3.34333 3.35410 3.37299 Alpha virt. eigenvalues -- 3.38600 3.39703 3.41554 3.42193 3.43133 Alpha virt. eigenvalues -- 3.45064 3.46790 3.47299 3.48667 3.49033 Alpha virt. eigenvalues -- 3.49600 3.51492 3.53475 3.54256 3.55256 Alpha virt. eigenvalues -- 3.56169 3.57054 3.59233 3.60214 3.62325 Alpha virt. eigenvalues -- 3.63106 3.63993 3.64907 3.67080 3.68456 Alpha virt. eigenvalues -- 3.68596 3.70716 3.72511 3.72724 3.73047 Alpha virt. eigenvalues -- 3.74407 3.75667 3.77189 3.78317 3.80169 Alpha virt. eigenvalues -- 3.83472 3.83598 3.84501 3.85590 3.87417 Alpha virt. eigenvalues -- 3.89135 3.90528 3.92047 3.92351 3.93846 Alpha virt. eigenvalues -- 3.95086 3.96033 3.97754 3.99306 3.99747 Alpha virt. eigenvalues -- 4.03485 4.03986 4.04517 4.05640 4.06767 Alpha virt. eigenvalues -- 4.08472 4.09605 4.10530 4.11116 4.12508 Alpha virt. eigenvalues -- 4.12983 4.15222 4.15558 4.19212 4.19523 Alpha virt. eigenvalues -- 4.21099 4.21952 4.23298 4.25601 4.28258 Alpha virt. eigenvalues -- 4.29559 4.32118 4.32791 4.35299 4.36114 Alpha virt. eigenvalues -- 4.38329 4.39194 4.40364 4.41786 4.43390 Alpha virt. eigenvalues -- 4.43885 4.44999 4.45792 4.47430 4.47999 Alpha virt. eigenvalues -- 4.50375 4.52078 4.53193 4.54937 4.56321 Alpha virt. eigenvalues -- 4.58209 4.60097 4.60791 4.62411 4.63554 Alpha virt. eigenvalues -- 4.65258 4.65599 4.66913 4.68002 4.69019 Alpha virt. eigenvalues -- 4.71306 4.73181 4.73372 4.74291 4.79021 Alpha virt. eigenvalues -- 4.80768 4.83614 4.84132 4.86594 4.88827 Alpha virt. eigenvalues -- 4.89553 4.92895 4.94202 4.95451 4.98405 Alpha virt. eigenvalues -- 4.99326 5.00406 5.01421 5.02799 5.03608 Alpha virt. eigenvalues -- 5.05051 5.06593 5.07689 5.10068 5.12679 Alpha virt. eigenvalues -- 5.14023 5.15106 5.15965 5.18460 5.18756 Alpha virt. eigenvalues -- 5.21342 5.22319 5.23981 5.25962 5.26751 Alpha virt. eigenvalues -- 5.29404 5.30476 5.31972 5.37231 5.38553 Alpha virt. eigenvalues -- 5.40185 5.41609 5.43103 5.47263 5.48709 Alpha virt. eigenvalues -- 5.50369 5.51957 5.53643 5.55447 5.58631 Alpha virt. eigenvalues -- 5.62847 5.63872 5.64135 5.67696 5.74874 Alpha virt. eigenvalues -- 5.77488 5.82194 5.87774 5.89185 5.90501 Alpha virt. eigenvalues -- 5.90824 5.94635 5.96714 5.96862 5.99685 Alpha virt. eigenvalues -- 6.00868 6.04258 6.06243 6.14259 6.15492 Alpha virt. eigenvalues -- 6.19619 6.23611 6.27849 6.28674 6.33998 Alpha virt. eigenvalues -- 6.35741 6.42209 6.44074 6.45200 6.49055 Alpha virt. eigenvalues -- 6.50722 6.53943 6.57667 6.58679 6.60434 Alpha virt. eigenvalues -- 6.64048 6.64556 6.66654 6.69391 6.71664 Alpha virt. eigenvalues -- 6.72468 6.74843 6.75828 6.79839 6.84632 Alpha virt. eigenvalues -- 6.88961 6.91760 6.94359 6.95441 6.95800 Alpha virt. eigenvalues -- 6.99590 7.01719 7.03741 7.05598 7.06732 Alpha virt. eigenvalues -- 7.09559 7.11835 7.13571 7.16897 7.22464 Alpha virt. eigenvalues -- 7.26644 7.31502 7.34350 7.38945 7.44869 Alpha virt. eigenvalues -- 7.48469 7.56124 7.64616 7.66873 7.73680 Alpha virt. eigenvalues -- 7.84225 7.89915 7.98987 8.23938 8.35384 Alpha virt. eigenvalues -- 8.41379 14.08594 15.03238 15.18208 15.71308 Alpha virt. eigenvalues -- 17.20136 17.51995 17.87751 18.83845 19.17610 Beta occ. eigenvalues -- -19.35535 -19.33970 -19.31385 -19.29142 -10.36766 Beta occ. eigenvalues -- -10.36092 -10.29899 -10.28497 -10.28118 -1.27387 Beta occ. eigenvalues -- -1.22993 -1.05794 -0.96020 -0.89480 -0.85345 Beta occ. eigenvalues -- -0.79000 -0.72608 -0.68240 -0.63598 -0.62403 Beta occ. eigenvalues -- -0.59785 -0.57579 -0.54697 -0.54003 -0.52943 Beta occ. eigenvalues -- -0.49558 -0.48478 -0.47769 -0.46614 -0.45711 Beta occ. eigenvalues -- -0.44190 -0.43542 -0.41632 -0.41407 -0.38538 Beta occ. eigenvalues -- -0.31750 Beta virt. eigenvalues -- -0.05040 0.02580 0.03370 0.03644 0.04602 Beta virt. eigenvalues -- 0.05220 0.05546 0.05954 0.06216 0.06794 Beta virt. eigenvalues -- 0.07829 0.07905 0.08668 0.09936 0.10722 Beta virt. eigenvalues -- 0.10986 0.11671 0.11895 0.12551 0.12995 Beta virt. eigenvalues -- 0.13069 0.13901 0.14088 0.14680 0.14810 Beta virt. eigenvalues -- 0.15429 0.15687 0.15798 0.16434 0.16814 Beta virt. eigenvalues -- 0.17307 0.18365 0.19462 0.19829 0.20358 Beta virt. eigenvalues -- 0.21155 0.21516 0.21751 0.22199 0.22602 Beta virt. eigenvalues -- 0.23296 0.23623 0.24611 0.25082 0.25287 Beta virt. eigenvalues -- 0.25980 0.26071 0.26614 0.27775 0.28046 Beta virt. eigenvalues -- 0.28281 0.28704 0.29254 0.29941 0.30421 Beta virt. eigenvalues -- 0.30979 0.31493 0.32108 0.32534 0.33046 Beta virt. eigenvalues -- 0.33596 0.33725 0.34289 0.34888 0.35590 Beta virt. eigenvalues -- 0.36213 0.36469 0.37129 0.37865 0.37975 Beta virt. eigenvalues -- 0.38602 0.39053 0.39753 0.40017 0.40687 Beta virt. eigenvalues -- 0.40836 0.41174 0.41494 0.41630 0.42282 Beta virt. eigenvalues -- 0.42727 0.43220 0.43522 0.44072 0.44520 Beta virt. eigenvalues -- 0.44724 0.45242 0.45975 0.46264 0.46732 Beta virt. eigenvalues -- 0.47325 0.47795 0.48920 0.49145 0.49722 Beta virt. eigenvalues -- 0.50369 0.50935 0.51801 0.52873 0.53218 Beta virt. eigenvalues -- 0.53467 0.53635 0.53786 0.55244 0.55340 Beta virt. eigenvalues -- 0.56165 0.56591 0.57044 0.57653 0.57937 Beta virt. eigenvalues -- 0.58692 0.59315 0.59745 0.59979 0.60988 Beta virt. eigenvalues -- 0.61964 0.62862 0.62953 0.64707 0.65003 Beta virt. eigenvalues -- 0.65853 0.66227 0.67158 0.68059 0.68713 Beta virt. eigenvalues -- 0.69269 0.69852 0.71867 0.72273 0.72987 Beta virt. eigenvalues -- 0.73619 0.74263 0.75311 0.75871 0.75993 Beta virt. eigenvalues -- 0.76459 0.77725 0.78205 0.79069 0.79397 Beta virt. eigenvalues -- 0.80122 0.80953 0.81263 0.82417 0.83107 Beta virt. eigenvalues -- 0.83501 0.84144 0.84620 0.85317 0.85958 Beta virt. eigenvalues -- 0.86232 0.87247 0.87983 0.88423 0.88586 Beta virt. eigenvalues -- 0.89572 0.89942 0.90821 0.91624 0.92014 Beta virt. eigenvalues -- 0.92918 0.93426 0.93789 0.94870 0.95316 Beta virt. eigenvalues -- 0.96018 0.96263 0.96995 0.97897 0.98081 Beta virt. eigenvalues -- 0.98757 0.99376 1.00181 1.01096 1.01202 Beta virt. eigenvalues -- 1.01770 1.02598 1.03334 1.03468 1.03816 Beta virt. eigenvalues -- 1.04438 1.06335 1.06800 1.07424 1.07860 Beta virt. eigenvalues -- 1.07999 1.09497 1.09773 1.10870 1.11528 Beta virt. eigenvalues -- 1.11825 1.12776 1.13312 1.13984 1.14893 Beta virt. eigenvalues -- 1.15443 1.16290 1.16699 1.17370 1.18617 Beta virt. eigenvalues -- 1.18826 1.19893 1.20899 1.21163 1.21418 Beta virt. eigenvalues -- 1.22178 1.23454 1.23977 1.25075 1.25900 Beta virt. eigenvalues -- 1.27452 1.27862 1.29286 1.29930 1.30033 Beta virt. eigenvalues -- 1.31074 1.31376 1.32662 1.33676 1.33889 Beta virt. eigenvalues -- 1.35032 1.35579 1.36264 1.37630 1.38005 Beta virt. eigenvalues -- 1.39502 1.39651 1.41073 1.41499 1.41823 Beta virt. eigenvalues -- 1.42376 1.42539 1.44550 1.45830 1.46543 Beta virt. eigenvalues -- 1.47064 1.49018 1.49871 1.51036 1.51765 Beta virt. eigenvalues -- 1.52112 1.52829 1.53685 1.54082 1.54954 Beta virt. eigenvalues -- 1.55198 1.56278 1.56469 1.57399 1.57807 Beta virt. eigenvalues -- 1.58888 1.59141 1.60056 1.60106 1.60538 Beta virt. eigenvalues -- 1.61270 1.62465 1.63324 1.64023 1.64402 Beta virt. eigenvalues -- 1.65213 1.65844 1.66565 1.67037 1.68147 Beta virt. eigenvalues -- 1.69337 1.69741 1.70519 1.71294 1.71818 Beta virt. eigenvalues -- 1.72240 1.73730 1.74313 1.74643 1.76012 Beta virt. eigenvalues -- 1.76826 1.77367 1.78300 1.79313 1.79674 Beta virt. eigenvalues -- 1.81421 1.82619 1.83758 1.84852 1.85074 Beta virt. eigenvalues -- 1.87331 1.87538 1.88467 1.88815 1.90626 Beta virt. eigenvalues -- 1.91975 1.92103 1.92785 1.93822 1.95220 Beta virt. eigenvalues -- 1.96404 1.96910 1.97742 1.98511 1.99568 Beta virt. eigenvalues -- 1.99833 2.01919 2.02443 2.04940 2.05145 Beta virt. eigenvalues -- 2.06222 2.08891 2.09466 2.10700 2.10870 Beta virt. eigenvalues -- 2.11683 2.12151 2.13538 2.13699 2.14973 Beta virt. eigenvalues -- 2.15205 2.17328 2.18583 2.19071 2.20816 Beta virt. eigenvalues -- 2.21521 2.22242 2.23491 2.25201 2.26783 Beta virt. eigenvalues -- 2.27331 2.27704 2.28987 2.31228 2.31678 Beta virt. eigenvalues -- 2.32544 2.33271 2.34288 2.35667 2.37315 Beta virt. eigenvalues -- 2.38545 2.40719 2.41715 2.43504 2.43893 Beta virt. eigenvalues -- 2.45754 2.46043 2.46938 2.49177 2.50371 Beta virt. eigenvalues -- 2.51188 2.53864 2.55688 2.57233 2.59011 Beta virt. eigenvalues -- 2.60496 2.62135 2.65253 2.66687 2.67991 Beta virt. eigenvalues -- 2.68769 2.70415 2.70659 2.73433 2.74331 Beta virt. eigenvalues -- 2.78589 2.79511 2.79923 2.82014 2.84371 Beta virt. eigenvalues -- 2.85134 2.86236 2.87164 2.90608 2.92363 Beta virt. eigenvalues -- 2.95571 2.96835 2.99570 3.00431 3.01510 Beta virt. eigenvalues -- 3.02626 3.04469 3.05801 3.07513 3.11258 Beta virt. eigenvalues -- 3.13000 3.15968 3.16170 3.19056 3.20884 Beta virt. eigenvalues -- 3.22219 3.23281 3.25002 3.26158 3.29205 Beta virt. eigenvalues -- 3.29766 3.30611 3.32856 3.34730 3.35744 Beta virt. eigenvalues -- 3.37539 3.38747 3.39975 3.41737 3.42523 Beta virt. eigenvalues -- 3.43361 3.45289 3.47010 3.47514 3.48786 Beta virt. eigenvalues -- 3.49423 3.49778 3.51841 3.53755 3.54446 Beta virt. eigenvalues -- 3.55470 3.56286 3.57289 3.59452 3.60536 Beta virt. eigenvalues -- 3.62483 3.63470 3.64470 3.65153 3.67406 Beta virt. eigenvalues -- 3.68762 3.68788 3.71139 3.72702 3.73008 Beta virt. eigenvalues -- 3.73252 3.74589 3.75847 3.77465 3.78663 Beta virt. eigenvalues -- 3.80327 3.83565 3.83832 3.84675 3.86205 Beta virt. eigenvalues -- 3.87692 3.89490 3.90850 3.92288 3.92650 Beta virt. eigenvalues -- 3.94202 3.95388 3.96299 3.98031 3.99458 Beta virt. eigenvalues -- 3.99974 4.03615 4.04286 4.04694 4.05711 Beta virt. eigenvalues -- 4.07028 4.08821 4.09711 4.10783 4.11346 Beta virt. eigenvalues -- 4.12836 4.13240 4.15515 4.15902 4.19427 Beta virt. eigenvalues -- 4.19793 4.21599 4.22478 4.23573 4.25785 Beta virt. eigenvalues -- 4.28595 4.29886 4.32248 4.33152 4.35688 Beta virt. eigenvalues -- 4.36315 4.38789 4.39815 4.40905 4.41924 Beta virt. eigenvalues -- 4.43651 4.44253 4.45428 4.45996 4.47613 Beta virt. eigenvalues -- 4.48472 4.50610 4.52331 4.53497 4.55068 Beta virt. eigenvalues -- 4.56539 4.58352 4.60442 4.60877 4.62562 Beta virt. eigenvalues -- 4.63632 4.65437 4.65719 4.67063 4.68276 Beta virt. eigenvalues -- 4.69116 4.71558 4.73319 4.73632 4.74467 Beta virt. eigenvalues -- 4.79245 4.80917 4.83617 4.84488 4.86814 Beta virt. eigenvalues -- 4.89217 4.89721 4.93017 4.94499 4.95568 Beta virt. eigenvalues -- 4.98536 4.99521 5.00629 5.01536 5.02922 Beta virt. eigenvalues -- 5.03737 5.05201 5.06844 5.07834 5.10239 Beta virt. eigenvalues -- 5.12808 5.14158 5.15266 5.16100 5.18566 Beta virt. eigenvalues -- 5.18988 5.21528 5.22435 5.24085 5.26170 Beta virt. eigenvalues -- 5.26907 5.29556 5.30576 5.32126 5.37414 Beta virt. eigenvalues -- 5.38656 5.40392 5.41710 5.43222 5.47446 Beta virt. eigenvalues -- 5.48930 5.50780 5.52054 5.53779 5.55599 Beta virt. eigenvalues -- 5.58848 5.63044 5.64050 5.64324 5.67979 Beta virt. eigenvalues -- 5.75240 5.78201 5.82423 5.87902 5.89419 Beta virt. eigenvalues -- 5.90834 5.91451 5.94843 5.96848 5.96963 Beta virt. eigenvalues -- 5.99781 6.01081 6.04488 6.06415 6.14895 Beta virt. eigenvalues -- 6.15957 6.19888 6.24611 6.28291 6.29118 Beta virt. eigenvalues -- 6.34290 6.36061 6.42371 6.44185 6.46172 Beta virt. eigenvalues -- 6.49214 6.50880 6.54379 6.58025 6.59053 Beta virt. eigenvalues -- 6.61501 6.64680 6.65023 6.68048 6.70155 Beta virt. eigenvalues -- 6.71987 6.73461 6.75454 6.76765 6.80415 Beta virt. eigenvalues -- 6.85371 6.89420 6.92562 6.95129 6.95860 Beta virt. eigenvalues -- 6.96218 7.00583 7.02525 7.04746 7.06034 Beta virt. eigenvalues -- 7.09508 7.10240 7.12678 7.14099 7.18596 Beta virt. eigenvalues -- 7.23141 7.27792 7.32713 7.34975 7.39669 Beta virt. eigenvalues -- 7.45775 7.49266 7.57647 7.65271 7.68187 Beta virt. eigenvalues -- 7.74606 7.84622 7.90961 8.00829 8.24052 Beta virt. eigenvalues -- 8.35747 8.41818 14.10107 15.03579 15.18471 Beta virt. eigenvalues -- 15.71419 17.20323 17.52138 17.87961 18.84158 Beta virt. eigenvalues -- 19.17822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.402559 0.360018 0.349736 0.521145 -0.489565 -0.193092 2 H 0.360018 0.394517 -0.020308 0.002712 -0.057447 0.006559 3 H 0.349736 -0.020308 0.353707 0.003539 0.042291 -0.004533 4 H 0.521145 0.002712 0.003539 0.398462 -0.066324 -0.029300 5 C -0.489565 -0.057447 0.042291 -0.066324 6.479585 0.279253 6 H -0.193092 0.006559 -0.004533 -0.029300 0.279253 0.620186 7 C 0.152316 -0.002586 0.003380 -0.017689 -0.566655 -0.010811 8 H -0.030781 -0.011823 -0.003644 -0.007256 -0.066218 0.038605 9 C -0.012299 -0.003334 -0.000298 0.003877 0.135458 -0.036627 10 H 0.004111 0.000650 0.000201 0.000875 0.055333 -0.037502 11 H -0.005955 -0.000495 0.000076 0.000026 0.009473 0.008172 12 C 0.002154 -0.001313 0.003320 -0.000613 -0.058944 -0.008925 13 H 0.002724 0.000289 0.000471 -0.000006 -0.005630 -0.003149 14 H 0.001040 -0.000097 0.000199 0.000097 -0.011968 -0.001498 15 H 0.005363 0.000073 0.000469 -0.000311 -0.007887 0.003436 16 O 0.100836 0.008023 -0.009248 0.016021 -0.367636 -0.030914 17 O -0.012961 0.010854 -0.002810 -0.002896 0.019538 0.006655 18 H -0.002907 -0.000379 0.000141 -0.000265 -0.002046 0.000120 19 O -0.002325 0.003982 0.004499 0.004161 0.078399 -0.033767 20 O -0.007623 -0.004285 -0.002559 0.000321 0.034893 0.001860 7 8 9 10 11 12 1 C 0.152316 -0.030781 -0.012299 0.004111 -0.005955 0.002154 2 H -0.002586 -0.011823 -0.003334 0.000650 -0.000495 -0.001313 3 H 0.003380 -0.003644 -0.000298 0.000201 0.000076 0.003320 4 H -0.017689 -0.007256 0.003877 0.000875 0.000026 -0.000613 5 C -0.566655 -0.066218 0.135458 0.055333 0.009473 -0.058944 6 H -0.010811 0.038605 -0.036627 -0.037502 0.008172 -0.008925 7 C 6.510968 0.131912 -0.122082 -0.119231 -0.032833 0.081428 8 H 0.131912 0.591091 -0.058263 -0.083266 -0.019843 0.018636 9 C -0.122082 -0.058263 5.599254 0.373132 0.428200 -0.024917 10 H -0.119231 -0.083266 0.373132 0.732229 -0.128656 -0.075970 11 H -0.032833 -0.019843 0.428200 -0.128656 0.591135 -0.036232 12 C 0.081428 0.018636 -0.024917 -0.075970 -0.036232 5.928430 13 H -0.034642 -0.001453 0.009584 0.014025 -0.018516 0.380740 14 H 0.003754 0.000641 -0.034525 -0.006953 -0.008411 0.449301 15 H 0.007100 0.004774 0.020538 -0.022845 0.003576 0.345884 16 O 0.127329 0.009271 -0.034940 -0.008136 0.004713 0.013604 17 O -0.284550 0.088547 0.046528 0.041812 -0.010942 -0.005427 18 H 0.012940 0.011928 -0.004359 -0.000469 -0.005889 -0.001825 19 O -0.372338 -0.011045 0.031226 0.007705 -0.014832 0.006686 20 O -0.149661 0.010299 -0.032199 0.014265 -0.001295 -0.000332 13 14 15 16 17 18 1 C 0.002724 0.001040 0.005363 0.100836 -0.012961 -0.002907 2 H 0.000289 -0.000097 0.000073 0.008023 0.010854 -0.000379 3 H 0.000471 0.000199 0.000469 -0.009248 -0.002810 0.000141 4 H -0.000006 0.000097 -0.000311 0.016021 -0.002896 -0.000265 5 C -0.005630 -0.011968 -0.007887 -0.367636 0.019538 -0.002046 6 H -0.003149 -0.001498 0.003436 -0.030914 0.006655 0.000120 7 C -0.034642 0.003754 0.007100 0.127329 -0.284550 0.012940 8 H -0.001453 0.000641 0.004774 0.009271 0.088547 0.011928 9 C 0.009584 -0.034525 0.020538 -0.034940 0.046528 -0.004359 10 H 0.014025 -0.006953 -0.022845 -0.008136 0.041812 -0.000469 11 H -0.018516 -0.008411 0.003576 0.004713 -0.010942 -0.005889 12 C 0.380740 0.449301 0.345884 0.013604 -0.005427 -0.001825 13 H 0.360234 0.012468 -0.004278 -0.000149 -0.000127 0.003569 14 H 0.012468 0.351681 -0.005276 0.000543 0.000270 -0.000105 15 H -0.004278 -0.005276 0.381775 -0.004790 -0.000213 0.000013 16 O -0.000149 0.000543 -0.004790 8.926066 -0.225182 0.000223 17 O -0.000127 0.000270 -0.000213 -0.225182 8.805563 -0.000213 18 H 0.003569 -0.000105 0.000013 0.000223 -0.000213 0.723124 19 O 0.024753 0.001189 0.002116 0.006304 0.001999 0.041135 20 O -0.018263 -0.000930 -0.004428 0.002076 0.005510 0.111086 19 20 1 C -0.002325 -0.007623 2 H 0.003982 -0.004285 3 H 0.004499 -0.002559 4 H 0.004161 0.000321 5 C 0.078399 0.034893 6 H -0.033767 0.001860 7 C -0.372338 -0.149661 8 H -0.011045 0.010299 9 C 0.031226 -0.032199 10 H 0.007705 0.014265 11 H -0.014832 -0.001295 12 C 0.006686 -0.000332 13 H 0.024753 -0.018263 14 H 0.001189 -0.000930 15 H 0.002116 -0.004428 16 O 0.006304 0.002076 17 O 0.001999 0.005510 18 H 0.041135 0.111086 19 O 8.960593 -0.242434 20 O -0.242434 8.548222 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004017 -0.001349 0.001326 -0.002880 0.000788 0.002782 2 H -0.001349 -0.001754 0.000241 0.000136 0.007253 -0.000589 3 H 0.001326 0.000241 0.001857 -0.001816 -0.008086 0.000489 4 H -0.002880 0.000136 -0.001816 0.004741 0.004377 -0.000245 5 C 0.000788 0.007253 -0.008086 0.004377 0.002226 0.009470 6 H 0.002782 -0.000589 0.000489 -0.000245 0.009470 -0.002638 7 C 0.018476 -0.006170 0.016150 -0.009299 -0.151425 -0.009773 8 H 0.001680 0.000424 -0.000688 0.000491 -0.010290 0.000537 9 C -0.005918 0.001156 -0.003981 0.001441 0.052308 0.005721 10 H -0.000333 0.000092 -0.000238 0.000121 0.001341 0.000721 11 H -0.000355 0.000022 -0.000089 -0.000007 0.003160 0.000356 12 C 0.001370 -0.000077 0.000475 -0.000079 -0.009287 -0.000192 13 H 0.000156 -0.000028 0.000120 -0.000008 -0.000598 -0.000414 14 H -0.000088 0.000010 -0.000055 0.000019 0.000508 0.000110 15 H 0.000780 -0.000088 0.000525 -0.000152 -0.005122 -0.000279 16 O -0.006394 -0.000057 -0.000601 0.001115 0.012519 -0.000200 17 O -0.001725 -0.001166 -0.000719 0.000185 0.036867 -0.000011 18 H 0.000483 -0.000059 0.000201 0.000002 -0.002458 -0.000240 19 O -0.001291 0.001520 -0.003610 0.001593 0.016498 0.001903 20 O -0.001844 0.000451 -0.001420 0.000129 0.011401 0.001215 7 8 9 10 11 12 1 C 0.018476 0.001680 -0.005918 -0.000333 -0.000355 0.001370 2 H -0.006170 0.000424 0.001156 0.000092 0.000022 -0.000077 3 H 0.016150 -0.000688 -0.003981 -0.000238 -0.000089 0.000475 4 H -0.009299 0.000491 0.001441 0.000121 -0.000007 -0.000079 5 C -0.151425 -0.010290 0.052308 0.001341 0.003160 -0.009287 6 H -0.009773 0.000537 0.005721 0.000721 0.000356 -0.000192 7 C 1.187093 0.001460 -0.185363 -0.016094 -0.018685 0.024080 8 H 0.001460 -0.082640 0.013787 0.000718 0.004831 -0.002334 9 C -0.185363 0.013787 0.055929 0.004189 0.011756 -0.012844 10 H -0.016094 0.000718 0.004189 0.002717 -0.000543 -0.004059 11 H -0.018685 0.004831 0.011756 -0.000543 0.005326 0.001582 12 C 0.024080 -0.002334 -0.012844 -0.004059 0.001582 0.040901 13 H 0.003370 -0.000417 -0.002832 0.000701 -0.001337 -0.002434 14 H 0.000209 -0.000052 -0.001446 -0.000322 0.000218 0.005228 15 H 0.008240 -0.001132 -0.005528 -0.000520 -0.000658 -0.002780 16 O 0.005557 0.002173 -0.008553 -0.001354 -0.000543 0.001532 17 O -0.167257 -0.045488 0.031809 0.006217 0.000857 -0.003732 18 H 0.013641 -0.001255 -0.004059 -0.000140 -0.000082 0.000410 19 O -0.124626 0.006589 0.008902 0.000949 -0.000273 -0.000959 20 O -0.049600 0.003274 0.018863 0.000387 0.002575 -0.002789 13 14 15 16 17 18 1 C 0.000156 -0.000088 0.000780 -0.006394 -0.001725 0.000483 2 H -0.000028 0.000010 -0.000088 -0.000057 -0.001166 -0.000059 3 H 0.000120 -0.000055 0.000525 -0.000601 -0.000719 0.000201 4 H -0.000008 0.000019 -0.000152 0.001115 0.000185 0.000002 5 C -0.000598 0.000508 -0.005122 0.012519 0.036867 -0.002458 6 H -0.000414 0.000110 -0.000279 -0.000200 -0.000011 -0.000240 7 C 0.003370 0.000209 0.008240 0.005557 -0.167257 0.013641 8 H -0.000417 -0.000052 -0.001132 0.002173 -0.045488 -0.001255 9 C -0.002832 -0.001446 -0.005528 -0.008553 0.031809 -0.004059 10 H 0.000701 -0.000322 -0.000520 -0.001354 0.006217 -0.000140 11 H -0.001337 0.000218 -0.000658 -0.000543 0.000857 -0.000082 12 C -0.002434 0.005228 -0.002780 0.001532 -0.003732 0.000410 13 H 0.000317 -0.001453 0.002612 0.000164 -0.000239 0.000090 14 H -0.001453 0.000895 -0.001079 -0.000001 0.000109 -0.000063 15 H 0.002612 -0.001079 0.005064 0.000601 -0.001138 0.000175 16 O 0.000164 -0.000001 0.000601 0.055446 -0.036565 0.000076 17 O -0.000239 0.000109 -0.001138 -0.036565 0.624357 -0.001001 18 H 0.000090 -0.000063 0.000175 0.000076 -0.001001 0.003148 19 O 0.001356 -0.000337 0.001313 -0.000001 0.015189 0.000273 20 O -0.001690 0.000196 -0.001739 -0.000607 0.004508 -0.005164 19 20 1 C -0.001291 -0.001844 2 H 0.001520 0.000451 3 H -0.003610 -0.001420 4 H 0.001593 0.000129 5 C 0.016498 0.011401 6 H 0.001903 0.001215 7 C -0.124626 -0.049600 8 H 0.006589 0.003274 9 C 0.008902 0.018863 10 H 0.000949 0.000387 11 H -0.000273 0.002575 12 C -0.000959 -0.002789 13 H 0.001356 -0.001690 14 H -0.000337 0.000196 15 H 0.001313 -0.001739 16 O -0.000001 -0.000607 17 O 0.015189 0.004508 18 H 0.000273 -0.005164 19 O 0.178291 -0.009809 20 O -0.009809 0.024313 Mulliken charges and spin densities: 1 2 1 C -1.144494 0.001647 2 H 0.314389 -0.000032 3 H 0.281372 0.000080 4 H 0.173424 -0.000136 5 C 0.566097 -0.028550 6 H 0.425270 0.008724 7 C 0.681951 0.539985 8 H 0.387888 -0.108333 9 C -0.283955 -0.024663 10 H 0.238692 -0.005447 11 H 0.238529 0.008112 12 C -1.015684 0.034012 13 H 0.277356 -0.002564 14 H 0.248579 0.002606 15 H 0.274911 -0.000903 16 O -0.534016 0.024306 17 O -0.481956 0.461057 18 H 0.114178 0.003981 19 O -0.498005 0.093469 20 O -0.264524 -0.007350 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.375310 0.001559 5 C 0.991367 -0.019826 7 C 0.681951 0.539985 9 C 0.193265 -0.021998 12 C -0.214839 0.033150 16 O -0.534016 0.024306 17 O -0.094069 0.352724 19 O -0.498005 0.093469 20 O -0.150345 -0.003369 Electronic spatial extent (au): = 1280.5685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2705 Y= 1.2144 Z= 0.9968 Tot= 2.7610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5201 YY= -50.7901 ZZ= -54.0619 XY= 2.2980 XZ= 6.5144 YZ= -4.5600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3960 YY= 4.3339 ZZ= 1.0621 XY= 2.2980 XZ= 6.5144 YZ= -4.5600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0717 YYY= 20.5844 ZZZ= -4.2520 XYY= -10.1074 XXY= 6.5146 XXZ= 3.8104 XZZ= -5.1441 YZZ= 7.5986 YYZ= -11.1592 XYZ= 2.9475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6630 YYYY= -400.5662 ZZZZ= -301.9786 XXXY= -8.8115 XXXZ= 18.5980 YYYX= -39.3968 YYYZ= -26.9100 ZZZX= 11.8230 ZZZY= -12.0957 XXYY= -209.3576 XXZZ= -195.7815 YYZZ= -111.3364 XXYZ= -10.0218 YYXZ= 15.0400 ZZXY= -15.2849 N-N= 5.154191503628D+02 E-N=-2.197717010286D+03 KE= 4.949713029116D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00125 -1.40565 -0.50157 -0.46888 2 H(1) -0.00014 -0.61306 -0.21875 -0.20449 3 H(1) -0.00009 -0.42274 -0.15085 -0.14101 4 H(1) 0.00012 0.54585 0.19477 0.18207 5 C(13) -0.01544 -17.36003 -6.19449 -5.79068 6 H(1) 0.00266 11.86757 4.23464 3.95859 7 C(13) 0.04704 52.88417 18.87039 17.64026 8 H(1) -0.01368 -61.15394 -21.82124 -20.39876 9 C(13) 0.00550 6.18212 2.20593 2.06213 10 H(1) -0.00001 -0.05010 -0.01788 -0.01671 11 H(1) 0.00333 14.88048 5.30973 4.96359 12 C(13) 0.01860 20.90810 7.46053 6.97419 13 H(1) -0.00053 -2.37485 -0.84740 -0.79216 14 H(1) 0.00145 6.46581 2.30716 2.15676 15 H(1) -0.00046 -2.04266 -0.72887 -0.68136 16 O(17) 0.04879 -29.57589 -10.55341 -9.86546 17 O(17) 0.04283 -25.96324 -9.26433 -8.66041 18 H(1) 0.00125 5.60572 2.00026 1.86987 19 O(17) 0.02203 -13.35227 -4.76442 -4.45384 20 O(17) 0.02334 -14.14910 -5.04875 -4.71963 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000710 -0.002782 0.002073 2 Atom -0.000110 0.001555 -0.001445 3 Atom -0.001502 -0.001338 0.002839 4 Atom -0.000107 -0.002367 0.002474 5 Atom 0.023098 -0.010634 -0.012463 6 Atom -0.001277 -0.005287 0.006564 7 Atom -0.183277 -0.256072 0.439349 8 Atom 0.102559 -0.089775 -0.012784 9 Atom 0.007817 0.008816 -0.016634 10 Atom -0.003846 0.010780 -0.006934 11 Atom 0.007189 -0.004523 -0.002665 12 Atom 0.008208 -0.016243 0.008035 13 Atom 0.004003 -0.001240 -0.002763 14 Atom 0.000648 0.001279 -0.001927 15 Atom -0.001480 -0.001747 0.003228 16 Atom 0.170451 -0.084690 -0.085761 17 Atom 2.014121 -0.995648 -1.018472 18 Atom -0.000065 0.001973 -0.001908 19 Atom 0.075247 -0.263261 0.188014 20 Atom -0.042136 -0.005233 0.047369 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002657 0.004032 0.005003 2 Atom 0.003858 0.002177 0.006041 3 Atom 0.001305 0.002728 0.004078 4 Atom 0.001080 0.003141 0.002079 5 Atom -0.025683 -0.003219 -0.002011 6 Atom -0.002384 0.001091 -0.006792 7 Atom 0.072487 -0.287491 -0.190303 8 Atom -0.037991 -0.109551 0.009086 9 Atom 0.029356 -0.006889 -0.008347 10 Atom 0.005091 -0.001465 0.002351 11 Atom 0.006596 0.007009 0.003921 12 Atom 0.013378 -0.030658 -0.012938 13 Atom 0.000651 -0.005213 -0.000284 14 Atom 0.004537 -0.001124 0.000479 15 Atom 0.002560 -0.001907 -0.004829 16 Atom 0.121850 0.137155 0.096172 17 Atom -0.334781 -0.023504 -0.001246 18 Atom -0.005463 0.003316 -0.003008 19 Atom 0.128129 -0.417089 -0.155264 20 Atom 0.001693 0.015081 -0.012215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -0.794 -0.283 -0.265 -0.0247 0.8529 -0.5215 1 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 0.8429 -0.2628 -0.4696 Bcc 0.0083 1.112 0.397 0.371 0.5375 0.4512 0.7124 Baa -0.0063 -3.342 -1.193 -1.115 0.1416 -0.6480 0.7484 2 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.8797 -0.2644 -0.3953 Bcc 0.0085 4.542 1.621 1.515 0.4541 0.7143 0.5326 Baa -0.0039 -2.080 -0.742 -0.694 0.2126 0.7954 -0.5675 3 H(1) Bbb -0.0026 -1.372 -0.489 -0.458 0.9110 -0.3715 -0.1793 Bcc 0.0065 3.451 1.232 1.151 0.3534 0.4789 0.8036 Baa -0.0031 -1.676 -0.598 -0.559 0.0599 0.9248 -0.3758 4 H(1) Bbb -0.0021 -1.145 -0.409 -0.382 0.8495 -0.2450 -0.4673 Bcc 0.0053 2.822 1.007 0.941 0.5242 0.2913 0.8002 Baa -0.0253 -3.401 -1.213 -1.134 0.4665 0.8487 0.2491 5 C(13) Bbb -0.0117 -1.568 -0.560 -0.523 -0.0855 -0.2371 0.9677 Bcc 0.0370 4.969 1.773 1.657 0.8804 -0.4728 -0.0381 Baa -0.0088 -4.685 -1.672 -1.563 0.2293 0.8960 0.3803 6 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 0.9574 -0.1373 -0.2539 Bcc 0.0100 5.338 1.905 1.781 0.1753 -0.4223 0.8893 Baa -0.3048 -40.906 -14.596 -13.645 0.0938 0.9553 0.2805 7 C(13) Bbb -0.2954 -39.637 -14.143 -13.221 0.9306 -0.1842 0.3164 Bcc 0.6002 80.543 28.740 26.866 -0.3539 -0.2314 0.9062 Baa -0.1012 -54.002 -19.269 -18.013 0.3443 0.8765 0.3365 8 H(1) Bbb -0.0727 -38.813 -13.849 -12.947 0.3964 -0.4607 0.7941 Bcc 0.1740 92.814 33.119 30.960 0.8510 -0.1400 -0.5061 Baa -0.0214 -2.867 -1.023 -0.956 -0.6327 0.7044 0.3216 9 C(13) Bbb -0.0184 -2.466 -0.880 -0.823 0.3583 -0.1019 0.9280 Bcc 0.0397 5.333 1.903 1.779 0.6865 0.7024 -0.1879 Baa -0.0085 -4.548 -1.623 -1.517 0.5151 -0.2362 0.8239 10 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 0.8074 -0.1889 -0.5590 Bcc 0.0125 6.694 2.389 2.233 0.2877 0.9532 0.0934 Baa -0.0078 -4.163 -1.485 -1.389 -0.2050 0.8926 -0.4016 11 H(1) Bbb -0.0062 -3.307 -1.180 -1.103 -0.5402 0.2390 0.8069 Bcc 0.0140 7.469 2.665 2.492 0.8162 0.3824 0.4332 Baa -0.0226 -3.038 -1.084 -1.014 0.7324 -0.3478 0.5853 12 C(13) Bbb -0.0218 -2.931 -1.046 -0.978 0.0630 0.8906 0.4504 Bcc 0.0445 5.969 2.130 1.991 0.6779 0.2930 -0.6742 Baa -0.0056 -2.985 -1.065 -0.996 0.4779 -0.0142 0.8783 13 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 -0.0694 0.9961 0.0538 Bcc 0.0069 3.680 1.313 1.227 0.8756 0.0866 -0.4751 Baa -0.0042 -2.228 -0.795 -0.743 0.6634 -0.5920 0.4577 14 H(1) Bbb -0.0014 -0.725 -0.259 -0.242 -0.2982 0.3518 0.8873 Bcc 0.0055 2.953 1.054 0.985 0.6863 0.7251 -0.0568 Baa -0.0052 -2.763 -0.986 -0.922 -0.3758 0.8378 0.3961 15 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 0.8672 0.1672 0.4691 Bcc 0.0072 3.840 1.370 1.281 -0.3268 -0.5197 0.7894 Baa -0.1821 13.178 4.702 4.396 -0.0631 -0.6600 0.7486 16 O(17) Bbb -0.1085 7.851 2.801 2.619 -0.5444 0.6514 0.5285 Bcc 0.2906 -21.029 -7.504 -7.014 0.8365 0.3742 0.4004 Baa -1.0334 74.777 26.682 24.943 0.1076 0.9624 0.2495 17 O(17) Bbb -1.0177 73.638 26.276 24.563 -0.0200 -0.2488 0.9683 Bcc 2.0511 -148.415 -52.958 -49.506 0.9940 -0.1092 -0.0076 Baa -0.0049 -2.621 -0.935 -0.874 0.7884 0.4362 -0.4337 18 H(1) Bbb -0.0035 -1.871 -0.668 -0.624 0.1287 0.5726 0.8097 Bcc 0.0084 4.492 1.603 1.498 -0.6015 0.6942 -0.3953 Baa -0.3116 22.545 8.045 7.520 0.0366 0.9452 0.3243 19 O(17) Bbb -0.2879 20.831 7.433 6.948 0.7677 -0.2344 0.5964 Bcc 0.5994 -43.376 -15.478 -14.469 -0.6397 -0.2272 0.7343 Baa -0.0450 3.253 1.161 1.085 0.9804 -0.0949 -0.1727 20 O(17) Bbb -0.0073 0.529 0.189 0.176 0.1266 0.9749 0.1829 Bcc 0.0523 -3.782 -1.349 -1.261 0.1510 -0.2012 0.9678 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.7276208561,0.9637639079,1.2413486068\H,1.9793021941,1. 672195357,0.455250117\H,1.0922350378,1.4613869372,1.9722037787\H,2.644 938053,0.6456577582,1.733779344\C,1.0309970829,-0.2549230239,0.6695619 985\H,0.8128867064,-0.9793493317,1.4573518944\C,-0.2244330445,0.055139 5556,-0.176819255\H,0.5557104496,0.1623329023,-1.2222667535\C,-1.17611 70873,-1.0879810935,-0.4257939941\H,-0.5656446851,-1.9443293921,-0.712 0529517\H,-1.8126440381,-0.846348219,-1.2747033114\C,-2.0388428629,-1. 4221937663,0.7919295045\H,-2.6710442848,-0.5794119707,1.0666733726\H,- 2.6826570585,-2.2721454803,0.5699663913\H,-1.4286758923,-1.6858541944, 1.6563085509\O,1.8277836511,-0.9620135548,-0.272734536\O,1.772120695,- 0.1814745266,-1.4315495758\H,-1.6811055627,2.3083380693,-1.0094456863\ O,-0.7697216455,1.2535156919,0.2217939243\O,-1.9575275642,1.5317263739 ,-0.5113284192\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8097008\S2= 0.759942\S2-1=0.\S2A=0.750048\RMSD=6.234e-09\RMSF=3.927e-06\Dipole=-0. 8881225,0.4705409,0.4120737\Quadrupole=-3.9073206,3.3724516,0.5348689, 1.5786882,4.9190485,-3.3567591\PG=C01 [X(C5H11O4)]\\@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 4 days 15 hours 56 minutes 34.8 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:01:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts126.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.7276208561,0.9637639079,1.2413486068 H,0,1.9793021941,1.672195357,0.455250117 H,0,1.0922350378,1.4613869372,1.9722037787 H,0,2.644938053,0.6456577582,1.733779344 C,0,1.0309970829,-0.2549230239,0.6695619985 H,0,0.8128867064,-0.9793493317,1.4573518944 C,0,-0.2244330445,0.0551395556,-0.176819255 H,0,0.5557104496,0.1623329023,-1.2222667535 C,0,-1.1761170873,-1.0879810935,-0.4257939941 H,0,-0.5656446851,-1.9443293921,-0.7120529517 H,0,-1.8126440381,-0.846348219,-1.2747033114 C,0,-2.0388428629,-1.4221937663,0.7919295045 H,0,-2.6710442848,-0.5794119707,1.0666733726 H,0,-2.6826570585,-2.2721454803,0.5699663913 H,0,-1.4286758923,-1.6858541944,1.6563085509 O,0,1.8277836511,-0.9620135548,-0.272734536 O,0,1.772120695,-0.1814745266,-1.4315495758 H,0,-1.6811055627,2.3083380693,-1.0094456863 O,0,-0.7697216455,1.2535156919,0.2217939243 O,0,-1.9575275642,1.5317263739,-0.5113284192 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5157 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5455 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4222 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3088 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5081 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3756 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2813 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0882 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5293 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3983 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9631 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4233 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8122 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7985 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.9389 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7624 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6394 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.8422 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6687 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.7474 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 113.0908 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.4595 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.0698 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.0689 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 88.2625 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.8042 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.7597 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.8392 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 113.3521 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 117.2589 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 132.4055 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.5856 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.2442 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.9655 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.2892 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.6948 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.8588 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.0586 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.9829 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.6151 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1957 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.1831 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.6764 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.4332 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.993 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.5997 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 100.6314 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.9422 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -54.8691 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 60.3665 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.1891 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 65.9996 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -178.7648 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 58.2633 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -174.548 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -59.3124 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 88.3724 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -162.4767 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -25.8624 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -144.8433 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -35.6924 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 100.9219 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -33.6473 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 75.5036 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -147.8822 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -75.9914 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 163.2003 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 47.1775 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) 14.3193 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -103.3376 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 125.1319 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -45.6951 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -161.3167 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 76.0867 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 51.5958 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -64.0259 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 173.3776 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -179.0411 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 65.3373 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -57.2593 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -177.7439 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 85.3637 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -41.3498 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) 12.7633 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.0926 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -178.1677 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -58.7209 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.4691 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.7294 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.7174 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.1603 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.5794 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 179.0262 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) -35.5849 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -113.9796 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727621 0.963764 1.241349 2 1 0 1.979302 1.672195 0.455250 3 1 0 1.092235 1.461387 1.972204 4 1 0 2.644938 0.645658 1.733779 5 6 0 1.030997 -0.254923 0.669562 6 1 0 0.812887 -0.979349 1.457352 7 6 0 -0.224433 0.055140 -0.176819 8 1 0 0.555710 0.162333 -1.222267 9 6 0 -1.176117 -1.087981 -0.425794 10 1 0 -0.565645 -1.944329 -0.712053 11 1 0 -1.812644 -0.846348 -1.274703 12 6 0 -2.038843 -1.422194 0.791930 13 1 0 -2.671044 -0.579412 1.066673 14 1 0 -2.682657 -2.272145 0.569966 15 1 0 -1.428676 -1.685854 1.656309 16 8 0 1.827784 -0.962014 -0.272735 17 8 0 1.772121 -0.181475 -1.431550 18 1 0 -1.681106 2.308338 -1.009446 19 8 0 -0.769722 1.253516 0.221794 20 8 0 -1.957528 1.531726 -0.511328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087736 0.000000 3 H 1.088804 1.769880 0.000000 4 H 1.088646 1.769601 1.770070 0.000000 5 C 1.515725 2.158471 2.155538 2.132700 0.000000 6 H 2.158491 3.065195 2.510040 2.464442 1.092236 7 C 2.578238 2.805500 2.886078 3.497483 1.545511 8 H 2.843425 2.668400 3.489992 3.651942 1.994747 9 C 3.926922 4.283863 4.170742 4.719081 2.600989 10 H 4.187105 4.573686 4.642489 4.795620 2.704111 11 H 4.705369 4.869770 4.930149 5.580958 3.495175 12 C 4.481185 5.082724 4.417209 5.205852 3.286550 13 H 4.664778 5.202816 4.375742 5.495953 3.737392 14 H 5.511117 6.107770 5.491388 6.184764 4.227332 15 H 4.141845 4.932885 4.044738 4.694282 3.011847 16 O 2.451754 2.737147 3.384324 2.697860 1.422241 17 O 2.908253 2.653117 3.840153 3.386040 2.229199 18 H 4.300392 3.993569 4.159204 5.385577 4.092050 19 O 2.712963 2.790507 2.563987 3.783582 2.391333 20 O 4.120046 4.056185 3.933692 5.196953 3.676669 6 7 8 9 10 6 H 0.000000 7 C 2.194702 0.000000 8 H 2.924027 1.308845 0.000000 9 C 2.741200 1.508117 2.279667 0.000000 10 H 2.745515 2.097803 2.440447 1.089933 0.000000 11 H 3.791468 2.130832 2.574741 1.088210 1.754179 12 C 2.961631 2.532404 3.646837 1.529328 2.169079 13 H 3.528506 2.816884 4.025094 2.172765 3.075642 14 H 3.831136 3.466527 4.430103 2.159501 2.496553 15 H 2.358672 2.800289 3.954716 2.180915 2.533924 16 O 2.005870 2.292465 1.945234 3.010434 2.624204 17 O 3.146822 2.369929 1.281272 3.244288 3.015042 18 H 4.807700 2.809282 3.107085 3.482908 4.406572 19 O 3.002822 1.375623 2.243382 2.463155 3.337653 20 O 4.225683 2.301265 2.949074 2.735103 3.749746 11 12 13 14 15 11 H 0.000000 12 C 2.157252 0.000000 13 H 2.508017 1.088781 0.000000 14 H 2.488499 1.089120 1.764143 0.000000 15 H 3.072952 1.090400 1.765039 1.759644 0.000000 16 O 3.777570 4.036840 4.709549 4.771862 3.853528 17 O 3.649273 4.583305 5.112845 5.312440 4.695011 18 H 3.168550 4.158100 3.691795 4.947573 4.808694 19 O 2.781478 3.015816 2.772810 4.026268 3.336457 20 O 2.501794 3.229665 2.730586 4.020504 3.915502 16 17 18 19 20 16 O 0.000000 17 O 1.398282 0.000000 18 H 4.852860 4.278097 0.000000 19 O 3.449661 3.354654 1.859898 0.000000 20 O 4.539190 4.206203 0.963149 1.423289 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724944 0.988536 1.217190 2 1 0 1.982700 1.678976 0.417175 3 1 0 1.081178 1.501516 1.929869 4 1 0 2.638101 0.684474 1.725954 5 6 0 1.036912 -0.245052 0.667376 6 1 0 0.812746 -0.951354 1.469788 7 6 0 -0.210821 0.041778 -0.198359 8 1 0 0.579367 0.126440 -1.238316 9 6 0 -1.157272 -1.109353 -0.429748 10 1 0 -0.541962 -1.970588 -0.689791 11 1 0 -1.785946 -0.889377 -1.290318 12 6 0 -2.031201 -1.417143 0.786952 13 1 0 -2.668093 -0.569799 1.035588 14 1 0 -2.670763 -2.273749 0.578703 15 1 0 -1.428986 -1.658847 1.663244 16 8 0 1.844660 -0.971982 -0.250167 17 8 0 1.798602 -0.219007 -1.427493 18 1 0 -1.664547 2.270999 -1.097980 19 8 0 -0.762876 1.247752 0.166606 20 8 0 -1.944032 1.505575 -0.584493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839101 1.2075852 1.0536140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4312085880 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4191503628 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts126.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.809700807 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.10593451D+03 **** Warning!!: The largest beta MO coefficient is 0.11258307D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.72D+01 3.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D+01 5.21D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D+00 1.45D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-02 1.93D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.60D-04 2.07D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.53D-06 1.85D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.58D-08 1.87D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 8.74D-10 2.09D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.99D-12 2.35D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-13 2.75D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.58D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35848 -19.33981 -19.31500 -19.30336 -10.37388 Alpha occ. eigenvalues -- -10.36086 -10.29911 -10.28552 -10.28117 -1.27876 Alpha occ. eigenvalues -- -1.24268 -1.06314 -0.98048 -0.90122 -0.85760 Alpha occ. eigenvalues -- -0.79830 -0.72877 -0.68918 -0.64499 -0.63919 Alpha occ. eigenvalues -- -0.60529 -0.58025 -0.55718 -0.54725 -0.53105 Alpha occ. eigenvalues -- -0.50234 -0.49464 -0.48402 -0.47076 -0.46509 Alpha occ. eigenvalues -- -0.45370 -0.44354 -0.42708 -0.41812 -0.40462 Alpha occ. eigenvalues -- -0.33437 -0.31111 Alpha virt. eigenvalues -- 0.02500 0.03320 0.03604 0.04569 0.05160 Alpha virt. eigenvalues -- 0.05504 0.05917 0.06171 0.06771 0.07697 Alpha virt. eigenvalues -- 0.07796 0.08531 0.09778 0.10662 0.10896 Alpha virt. eigenvalues -- 0.11631 0.11857 0.12432 0.12907 0.13009 Alpha virt. eigenvalues -- 0.13612 0.13985 0.14572 0.14768 0.15389 Alpha virt. eigenvalues -- 0.15629 0.15754 0.16321 0.16647 0.17249 Alpha virt. eigenvalues -- 0.18275 0.19332 0.19668 0.20206 0.20751 Alpha virt. eigenvalues -- 0.21395 0.21720 0.22011 0.22500 0.23151 Alpha virt. eigenvalues -- 0.23396 0.24494 0.24865 0.25166 0.25700 Alpha virt. eigenvalues -- 0.25805 0.26465 0.27667 0.27949 0.28183 Alpha virt. eigenvalues -- 0.28519 0.29223 0.29794 0.30331 0.30756 Alpha virt. eigenvalues -- 0.31350 0.31504 0.32461 0.32889 0.33278 Alpha virt. eigenvalues -- 0.33652 0.34050 0.34800 0.35470 0.36086 Alpha virt. eigenvalues -- 0.36260 0.37086 0.37701 0.37820 0.38387 Alpha virt. eigenvalues -- 0.38975 0.39616 0.39971 0.40496 0.40785 Alpha virt. eigenvalues -- 0.41095 0.41386 0.41535 0.42169 0.42621 Alpha virt. eigenvalues -- 0.43169 0.43409 0.43990 0.44385 0.44441 Alpha virt. eigenvalues -- 0.45015 0.45844 0.46146 0.46646 0.47253 Alpha virt. eigenvalues -- 0.47711 0.48859 0.49013 0.49620 0.50287 Alpha virt. eigenvalues -- 0.50876 0.51688 0.52804 0.53165 0.53249 Alpha virt. eigenvalues -- 0.53482 0.53703 0.55004 0.55281 0.56078 Alpha virt. eigenvalues -- 0.56457 0.56969 0.57593 0.57835 0.58624 Alpha virt. eigenvalues -- 0.59210 0.59660 0.59904 0.60919 0.61850 Alpha virt. eigenvalues -- 0.62698 0.62804 0.64661 0.64885 0.65774 Alpha virt. eigenvalues -- 0.66114 0.67044 0.67914 0.68616 0.69198 Alpha virt. eigenvalues -- 0.69733 0.71749 0.72155 0.72915 0.73537 Alpha virt. eigenvalues -- 0.74168 0.75164 0.75816 0.75882 0.76394 Alpha virt. eigenvalues -- 0.77666 0.78081 0.78954 0.79336 0.79996 Alpha virt. eigenvalues -- 0.80837 0.81188 0.82306 0.83007 0.83409 Alpha virt. eigenvalues -- 0.84090 0.84505 0.85235 0.85846 0.86144 Alpha virt. eigenvalues -- 0.87158 0.87912 0.88215 0.88507 0.89481 Alpha virt. eigenvalues -- 0.89915 0.90769 0.91561 0.91976 0.92850 Alpha virt. eigenvalues -- 0.93339 0.93672 0.94759 0.95172 0.95968 Alpha virt. eigenvalues -- 0.96148 0.96813 0.97820 0.98021 0.98678 Alpha virt. eigenvalues -- 0.99141 1.00008 1.01020 1.01103 1.01549 Alpha virt. eigenvalues -- 1.02530 1.03174 1.03415 1.03763 1.04371 Alpha virt. eigenvalues -- 1.06219 1.06692 1.07295 1.07679 1.07938 Alpha virt. eigenvalues -- 1.09413 1.09705 1.10798 1.11459 1.11735 Alpha virt. eigenvalues -- 1.12697 1.13271 1.13904 1.14774 1.15386 Alpha virt. eigenvalues -- 1.16245 1.16644 1.17196 1.18510 1.18756 Alpha virt. eigenvalues -- 1.19840 1.20777 1.21074 1.21383 1.22104 Alpha virt. eigenvalues -- 1.23407 1.23906 1.25002 1.25830 1.27298 Alpha virt. eigenvalues -- 1.27812 1.29167 1.29854 1.29926 1.31014 Alpha virt. eigenvalues -- 1.31273 1.32623 1.33568 1.33821 1.34955 Alpha virt. eigenvalues -- 1.35485 1.36167 1.37555 1.37815 1.39418 Alpha virt. eigenvalues -- 1.39616 1.40928 1.41419 1.41736 1.42202 Alpha virt. eigenvalues -- 1.42460 1.44388 1.45708 1.46451 1.46952 Alpha virt. eigenvalues -- 1.48938 1.49704 1.50936 1.51676 1.51984 Alpha virt. eigenvalues -- 1.52691 1.53552 1.53943 1.54834 1.55107 Alpha virt. eigenvalues -- 1.56098 1.56364 1.57321 1.57689 1.58759 Alpha virt. eigenvalues -- 1.59015 1.59844 1.60017 1.60477 1.61155 Alpha virt. eigenvalues -- 1.62405 1.63255 1.63937 1.64251 1.65129 Alpha virt. eigenvalues -- 1.65699 1.66387 1.66936 1.68065 1.69231 Alpha virt. eigenvalues -- 1.69599 1.70326 1.71179 1.71678 1.72131 Alpha virt. eigenvalues -- 1.73475 1.74128 1.74548 1.75637 1.76705 Alpha virt. eigenvalues -- 1.77186 1.78184 1.79188 1.79551 1.81297 Alpha virt. eigenvalues -- 1.82457 1.83542 1.84733 1.84895 1.87183 Alpha virt. eigenvalues -- 1.87377 1.88352 1.88641 1.90362 1.91870 Alpha virt. eigenvalues -- 1.91915 1.92531 1.93623 1.95048 1.96247 Alpha virt. eigenvalues -- 1.96698 1.97588 1.98351 1.99345 1.99582 Alpha virt. eigenvalues -- 2.01767 2.02322 2.04711 2.05005 2.06042 Alpha virt. eigenvalues -- 2.08750 2.09070 2.10593 2.10710 2.11405 Alpha virt. eigenvalues -- 2.11958 2.13421 2.13574 2.14864 2.15095 Alpha virt. eigenvalues -- 2.17211 2.18444 2.18989 2.20611 2.21312 Alpha virt. eigenvalues -- 2.22067 2.23286 2.24997 2.26595 2.27011 Alpha virt. eigenvalues -- 2.27375 2.28720 2.30817 2.31308 2.32265 Alpha virt. eigenvalues -- 2.33086 2.34113 2.35360 2.36998 2.38236 Alpha virt. eigenvalues -- 2.40499 2.41460 2.43243 2.43681 2.45385 Alpha virt. eigenvalues -- 2.45833 2.46476 2.48846 2.50053 2.50884 Alpha virt. eigenvalues -- 2.53624 2.55491 2.56976 2.58753 2.60176 Alpha virt. eigenvalues -- 2.61947 2.64887 2.66434 2.67788 2.68543 Alpha virt. eigenvalues -- 2.70116 2.70425 2.73187 2.74149 2.78414 Alpha virt. eigenvalues -- 2.79176 2.79625 2.81832 2.84147 2.84676 Alpha virt. eigenvalues -- 2.86004 2.86790 2.90345 2.92044 2.95326 Alpha virt. eigenvalues -- 2.96585 2.99076 3.00145 3.01142 3.02259 Alpha virt. eigenvalues -- 3.04138 3.05353 3.07157 3.10833 3.12677 Alpha virt. eigenvalues -- 3.15711 3.15822 3.18748 3.20631 3.22068 Alpha virt. eigenvalues -- 3.22954 3.24624 3.25918 3.28839 3.29521 Alpha virt. eigenvalues -- 3.30404 3.32580 3.34333 3.35410 3.37299 Alpha virt. eigenvalues -- 3.38600 3.39703 3.41554 3.42193 3.43133 Alpha virt. eigenvalues -- 3.45064 3.46790 3.47299 3.48667 3.49033 Alpha virt. eigenvalues -- 3.49600 3.51492 3.53475 3.54256 3.55256 Alpha virt. eigenvalues -- 3.56169 3.57054 3.59233 3.60214 3.62325 Alpha virt. eigenvalues -- 3.63106 3.63993 3.64907 3.67080 3.68456 Alpha virt. eigenvalues -- 3.68596 3.70716 3.72511 3.72724 3.73047 Alpha virt. eigenvalues -- 3.74407 3.75667 3.77189 3.78317 3.80169 Alpha virt. eigenvalues -- 3.83472 3.83598 3.84501 3.85590 3.87417 Alpha virt. eigenvalues -- 3.89135 3.90528 3.92047 3.92351 3.93846 Alpha virt. eigenvalues -- 3.95086 3.96033 3.97754 3.99306 3.99747 Alpha virt. eigenvalues -- 4.03485 4.03986 4.04517 4.05640 4.06767 Alpha virt. eigenvalues -- 4.08472 4.09605 4.10530 4.11116 4.12508 Alpha virt. eigenvalues -- 4.12983 4.15222 4.15558 4.19212 4.19523 Alpha virt. eigenvalues -- 4.21099 4.21952 4.23298 4.25601 4.28258 Alpha virt. eigenvalues -- 4.29559 4.32118 4.32791 4.35299 4.36114 Alpha virt. eigenvalues -- 4.38329 4.39194 4.40364 4.41786 4.43390 Alpha virt. eigenvalues -- 4.43885 4.44999 4.45792 4.47430 4.47999 Alpha virt. eigenvalues -- 4.50375 4.52078 4.53193 4.54937 4.56321 Alpha virt. eigenvalues -- 4.58209 4.60097 4.60791 4.62411 4.63554 Alpha virt. eigenvalues -- 4.65258 4.65599 4.66913 4.68002 4.69019 Alpha virt. eigenvalues -- 4.71306 4.73181 4.73372 4.74291 4.79021 Alpha virt. eigenvalues -- 4.80768 4.83614 4.84132 4.86594 4.88827 Alpha virt. eigenvalues -- 4.89553 4.92895 4.94202 4.95451 4.98405 Alpha virt. eigenvalues -- 4.99326 5.00406 5.01421 5.02799 5.03608 Alpha virt. eigenvalues -- 5.05051 5.06593 5.07689 5.10068 5.12679 Alpha virt. eigenvalues -- 5.14023 5.15106 5.15965 5.18460 5.18756 Alpha virt. eigenvalues -- 5.21342 5.22319 5.23981 5.25962 5.26751 Alpha virt. eigenvalues -- 5.29404 5.30476 5.31972 5.37231 5.38553 Alpha virt. eigenvalues -- 5.40185 5.41609 5.43103 5.47263 5.48709 Alpha virt. eigenvalues -- 5.50369 5.51957 5.53643 5.55447 5.58631 Alpha virt. eigenvalues -- 5.62847 5.63872 5.64135 5.67696 5.74874 Alpha virt. eigenvalues -- 5.77488 5.82194 5.87774 5.89185 5.90501 Alpha virt. eigenvalues -- 5.90824 5.94634 5.96714 5.96862 5.99685 Alpha virt. eigenvalues -- 6.00868 6.04258 6.06243 6.14259 6.15492 Alpha virt. eigenvalues -- 6.19619 6.23611 6.27849 6.28674 6.33998 Alpha virt. eigenvalues -- 6.35741 6.42209 6.44074 6.45200 6.49055 Alpha virt. eigenvalues -- 6.50722 6.53943 6.57667 6.58679 6.60434 Alpha virt. eigenvalues -- 6.64048 6.64556 6.66654 6.69391 6.71664 Alpha virt. eigenvalues -- 6.72468 6.74843 6.75828 6.79839 6.84632 Alpha virt. eigenvalues -- 6.88961 6.91760 6.94359 6.95441 6.95800 Alpha virt. eigenvalues -- 6.99590 7.01719 7.03741 7.05598 7.06732 Alpha virt. eigenvalues -- 7.09559 7.11835 7.13571 7.16897 7.22464 Alpha virt. eigenvalues -- 7.26644 7.31502 7.34350 7.38945 7.44869 Alpha virt. eigenvalues -- 7.48469 7.56124 7.64616 7.66873 7.73680 Alpha virt. eigenvalues -- 7.84225 7.89915 7.98987 8.23938 8.35384 Alpha virt. eigenvalues -- 8.41379 14.08594 15.03238 15.18208 15.71308 Alpha virt. eigenvalues -- 17.20136 17.51995 17.87751 18.83845 19.17610 Beta occ. eigenvalues -- -19.35535 -19.33970 -19.31385 -19.29143 -10.36766 Beta occ. eigenvalues -- -10.36092 -10.29899 -10.28497 -10.28118 -1.27387 Beta occ. eigenvalues -- -1.22993 -1.05794 -0.96020 -0.89480 -0.85345 Beta occ. eigenvalues -- -0.79000 -0.72608 -0.68240 -0.63598 -0.62403 Beta occ. eigenvalues -- -0.59785 -0.57579 -0.54697 -0.54003 -0.52943 Beta occ. eigenvalues -- -0.49558 -0.48478 -0.47769 -0.46614 -0.45711 Beta occ. eigenvalues -- -0.44190 -0.43542 -0.41632 -0.41407 -0.38538 Beta occ. eigenvalues -- -0.31750 Beta virt. eigenvalues -- -0.05040 0.02580 0.03370 0.03644 0.04602 Beta virt. eigenvalues -- 0.05220 0.05546 0.05954 0.06216 0.06794 Beta virt. eigenvalues -- 0.07829 0.07905 0.08668 0.09936 0.10722 Beta virt. eigenvalues -- 0.10986 0.11671 0.11895 0.12551 0.12995 Beta virt. eigenvalues -- 0.13069 0.13901 0.14088 0.14680 0.14810 Beta virt. eigenvalues -- 0.15429 0.15687 0.15798 0.16434 0.16814 Beta virt. eigenvalues -- 0.17307 0.18365 0.19462 0.19829 0.20358 Beta virt. eigenvalues -- 0.21155 0.21516 0.21751 0.22199 0.22602 Beta virt. eigenvalues -- 0.23296 0.23623 0.24611 0.25082 0.25287 Beta virt. eigenvalues -- 0.25980 0.26071 0.26614 0.27775 0.28046 Beta virt. eigenvalues -- 0.28281 0.28704 0.29254 0.29941 0.30421 Beta virt. eigenvalues -- 0.30979 0.31493 0.32108 0.32534 0.33046 Beta virt. eigenvalues -- 0.33596 0.33725 0.34289 0.34888 0.35590 Beta virt. eigenvalues -- 0.36213 0.36469 0.37129 0.37865 0.37975 Beta virt. eigenvalues -- 0.38602 0.39053 0.39753 0.40017 0.40687 Beta virt. eigenvalues -- 0.40836 0.41174 0.41494 0.41630 0.42282 Beta virt. eigenvalues -- 0.42727 0.43220 0.43522 0.44072 0.44520 Beta virt. eigenvalues -- 0.44724 0.45242 0.45975 0.46264 0.46732 Beta virt. eigenvalues -- 0.47325 0.47795 0.48920 0.49145 0.49722 Beta virt. eigenvalues -- 0.50369 0.50935 0.51801 0.52873 0.53218 Beta virt. eigenvalues -- 0.53467 0.53635 0.53786 0.55244 0.55340 Beta virt. eigenvalues -- 0.56165 0.56591 0.57044 0.57653 0.57937 Beta virt. eigenvalues -- 0.58692 0.59315 0.59745 0.59979 0.60988 Beta virt. eigenvalues -- 0.61964 0.62862 0.62953 0.64707 0.65003 Beta virt. eigenvalues -- 0.65853 0.66227 0.67158 0.68059 0.68713 Beta virt. eigenvalues -- 0.69269 0.69852 0.71867 0.72273 0.72987 Beta virt. eigenvalues -- 0.73619 0.74263 0.75311 0.75871 0.75993 Beta virt. eigenvalues -- 0.76459 0.77725 0.78205 0.79069 0.79397 Beta virt. eigenvalues -- 0.80122 0.80953 0.81263 0.82417 0.83107 Beta virt. eigenvalues -- 0.83501 0.84144 0.84620 0.85317 0.85958 Beta virt. eigenvalues -- 0.86232 0.87247 0.87983 0.88423 0.88586 Beta virt. eigenvalues -- 0.89572 0.89942 0.90821 0.91624 0.92014 Beta virt. eigenvalues -- 0.92918 0.93426 0.93789 0.94870 0.95316 Beta virt. eigenvalues -- 0.96018 0.96263 0.96995 0.97897 0.98081 Beta virt. eigenvalues -- 0.98757 0.99376 1.00181 1.01096 1.01202 Beta virt. eigenvalues -- 1.01770 1.02598 1.03334 1.03468 1.03816 Beta virt. eigenvalues -- 1.04438 1.06335 1.06800 1.07424 1.07860 Beta virt. eigenvalues -- 1.07999 1.09497 1.09773 1.10870 1.11528 Beta virt. eigenvalues -- 1.11825 1.12776 1.13312 1.13984 1.14893 Beta virt. eigenvalues -- 1.15443 1.16290 1.16699 1.17370 1.18617 Beta virt. eigenvalues -- 1.18826 1.19893 1.20899 1.21163 1.21418 Beta virt. eigenvalues -- 1.22178 1.23454 1.23977 1.25075 1.25900 Beta virt. eigenvalues -- 1.27452 1.27862 1.29286 1.29930 1.30033 Beta virt. eigenvalues -- 1.31074 1.31376 1.32662 1.33676 1.33889 Beta virt. eigenvalues -- 1.35032 1.35579 1.36264 1.37630 1.38005 Beta virt. eigenvalues -- 1.39502 1.39651 1.41073 1.41499 1.41823 Beta virt. eigenvalues -- 1.42376 1.42539 1.44550 1.45830 1.46543 Beta virt. eigenvalues -- 1.47064 1.49018 1.49871 1.51036 1.51765 Beta virt. eigenvalues -- 1.52112 1.52829 1.53685 1.54082 1.54954 Beta virt. eigenvalues -- 1.55198 1.56278 1.56469 1.57399 1.57807 Beta virt. eigenvalues -- 1.58888 1.59141 1.60056 1.60106 1.60538 Beta virt. eigenvalues -- 1.61270 1.62465 1.63324 1.64023 1.64402 Beta virt. eigenvalues -- 1.65213 1.65844 1.66565 1.67037 1.68147 Beta virt. eigenvalues -- 1.69337 1.69741 1.70519 1.71294 1.71818 Beta virt. eigenvalues -- 1.72240 1.73730 1.74313 1.74643 1.76012 Beta virt. eigenvalues -- 1.76826 1.77367 1.78300 1.79313 1.79674 Beta virt. eigenvalues -- 1.81421 1.82619 1.83758 1.84852 1.85074 Beta virt. eigenvalues -- 1.87331 1.87538 1.88467 1.88815 1.90626 Beta virt. eigenvalues -- 1.91975 1.92103 1.92785 1.93822 1.95220 Beta virt. eigenvalues -- 1.96404 1.96910 1.97742 1.98511 1.99568 Beta virt. eigenvalues -- 1.99833 2.01919 2.02443 2.04940 2.05145 Beta virt. eigenvalues -- 2.06222 2.08891 2.09466 2.10700 2.10870 Beta virt. eigenvalues -- 2.11683 2.12151 2.13538 2.13699 2.14973 Beta virt. eigenvalues -- 2.15205 2.17328 2.18583 2.19071 2.20816 Beta virt. eigenvalues -- 2.21521 2.22242 2.23491 2.25201 2.26783 Beta virt. eigenvalues -- 2.27331 2.27704 2.28987 2.31228 2.31678 Beta virt. eigenvalues -- 2.32544 2.33271 2.34288 2.35667 2.37315 Beta virt. eigenvalues -- 2.38545 2.40719 2.41715 2.43504 2.43893 Beta virt. eigenvalues -- 2.45754 2.46043 2.46938 2.49177 2.50371 Beta virt. eigenvalues -- 2.51188 2.53864 2.55688 2.57233 2.59011 Beta virt. eigenvalues -- 2.60496 2.62135 2.65253 2.66687 2.67991 Beta virt. eigenvalues -- 2.68769 2.70415 2.70659 2.73433 2.74331 Beta virt. eigenvalues -- 2.78589 2.79511 2.79923 2.82014 2.84371 Beta virt. eigenvalues -- 2.85134 2.86236 2.87164 2.90608 2.92363 Beta virt. eigenvalues -- 2.95571 2.96835 2.99570 3.00431 3.01510 Beta virt. eigenvalues -- 3.02626 3.04469 3.05801 3.07513 3.11258 Beta virt. eigenvalues -- 3.13000 3.15968 3.16170 3.19056 3.20884 Beta virt. eigenvalues -- 3.22219 3.23281 3.25002 3.26158 3.29205 Beta virt. eigenvalues -- 3.29766 3.30611 3.32856 3.34730 3.35744 Beta virt. eigenvalues -- 3.37539 3.38747 3.39975 3.41737 3.42523 Beta virt. eigenvalues -- 3.43361 3.45289 3.47010 3.47514 3.48786 Beta virt. eigenvalues -- 3.49423 3.49778 3.51841 3.53755 3.54446 Beta virt. eigenvalues -- 3.55470 3.56286 3.57289 3.59452 3.60536 Beta virt. eigenvalues -- 3.62483 3.63470 3.64470 3.65153 3.67406 Beta virt. eigenvalues -- 3.68762 3.68788 3.71139 3.72702 3.73008 Beta virt. eigenvalues -- 3.73252 3.74589 3.75847 3.77465 3.78663 Beta virt. eigenvalues -- 3.80327 3.83565 3.83832 3.84675 3.86205 Beta virt. eigenvalues -- 3.87692 3.89490 3.90850 3.92288 3.92650 Beta virt. eigenvalues -- 3.94202 3.95388 3.96299 3.98031 3.99458 Beta virt. eigenvalues -- 3.99974 4.03615 4.04286 4.04694 4.05711 Beta virt. eigenvalues -- 4.07028 4.08821 4.09711 4.10783 4.11346 Beta virt. eigenvalues -- 4.12836 4.13240 4.15515 4.15902 4.19427 Beta virt. eigenvalues -- 4.19793 4.21599 4.22478 4.23573 4.25785 Beta virt. eigenvalues -- 4.28595 4.29886 4.32248 4.33152 4.35688 Beta virt. eigenvalues -- 4.36315 4.38789 4.39815 4.40905 4.41924 Beta virt. eigenvalues -- 4.43651 4.44253 4.45428 4.45996 4.47613 Beta virt. eigenvalues -- 4.48472 4.50610 4.52331 4.53497 4.55068 Beta virt. eigenvalues -- 4.56539 4.58352 4.60442 4.60877 4.62562 Beta virt. eigenvalues -- 4.63632 4.65437 4.65719 4.67063 4.68276 Beta virt. eigenvalues -- 4.69116 4.71558 4.73319 4.73632 4.74467 Beta virt. eigenvalues -- 4.79245 4.80917 4.83617 4.84488 4.86814 Beta virt. eigenvalues -- 4.89217 4.89721 4.93017 4.94499 4.95568 Beta virt. eigenvalues -- 4.98536 4.99521 5.00629 5.01536 5.02922 Beta virt. eigenvalues -- 5.03737 5.05201 5.06844 5.07834 5.10239 Beta virt. eigenvalues -- 5.12808 5.14158 5.15266 5.16100 5.18566 Beta virt. eigenvalues -- 5.18988 5.21528 5.22435 5.24085 5.26170 Beta virt. eigenvalues -- 5.26907 5.29556 5.30576 5.32126 5.37414 Beta virt. eigenvalues -- 5.38656 5.40392 5.41710 5.43222 5.47446 Beta virt. eigenvalues -- 5.48930 5.50780 5.52054 5.53779 5.55599 Beta virt. eigenvalues -- 5.58848 5.63044 5.64050 5.64324 5.67979 Beta virt. eigenvalues -- 5.75240 5.78201 5.82423 5.87902 5.89419 Beta virt. eigenvalues -- 5.90834 5.91451 5.94843 5.96848 5.96963 Beta virt. eigenvalues -- 5.99781 6.01081 6.04488 6.06415 6.14895 Beta virt. eigenvalues -- 6.15957 6.19888 6.24611 6.28291 6.29118 Beta virt. eigenvalues -- 6.34290 6.36061 6.42371 6.44185 6.46172 Beta virt. eigenvalues -- 6.49214 6.50880 6.54379 6.58025 6.59053 Beta virt. eigenvalues -- 6.61501 6.64680 6.65023 6.68048 6.70155 Beta virt. eigenvalues -- 6.71987 6.73461 6.75454 6.76765 6.80415 Beta virt. eigenvalues -- 6.85371 6.89420 6.92562 6.95129 6.95860 Beta virt. eigenvalues -- 6.96218 7.00583 7.02525 7.04746 7.06034 Beta virt. eigenvalues -- 7.09508 7.10240 7.12678 7.14099 7.18596 Beta virt. eigenvalues -- 7.23141 7.27792 7.32713 7.34975 7.39669 Beta virt. eigenvalues -- 7.45775 7.49266 7.57647 7.65271 7.68187 Beta virt. eigenvalues -- 7.74606 7.84622 7.90961 8.00829 8.24052 Beta virt. eigenvalues -- 8.35747 8.41818 14.10107 15.03579 15.18471 Beta virt. eigenvalues -- 15.71419 17.20323 17.52138 17.87961 18.84158 Beta virt. eigenvalues -- 19.17822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.402559 0.360018 0.349736 0.521145 -0.489565 -0.193092 2 H 0.360018 0.394517 -0.020308 0.002712 -0.057447 0.006559 3 H 0.349736 -0.020308 0.353707 0.003539 0.042291 -0.004533 4 H 0.521145 0.002712 0.003539 0.398462 -0.066324 -0.029300 5 C -0.489565 -0.057447 0.042291 -0.066324 6.479585 0.279254 6 H -0.193092 0.006559 -0.004533 -0.029300 0.279254 0.620186 7 C 0.152316 -0.002586 0.003380 -0.017689 -0.566655 -0.010811 8 H -0.030781 -0.011823 -0.003644 -0.007256 -0.066218 0.038605 9 C -0.012299 -0.003334 -0.000298 0.003877 0.135458 -0.036627 10 H 0.004111 0.000650 0.000201 0.000875 0.055333 -0.037502 11 H -0.005955 -0.000495 0.000076 0.000026 0.009473 0.008172 12 C 0.002154 -0.001313 0.003320 -0.000613 -0.058944 -0.008925 13 H 0.002724 0.000289 0.000471 -0.000006 -0.005630 -0.003149 14 H 0.001040 -0.000097 0.000199 0.000097 -0.011968 -0.001498 15 H 0.005363 0.000073 0.000469 -0.000311 -0.007887 0.003436 16 O 0.100836 0.008023 -0.009248 0.016021 -0.367636 -0.030914 17 O -0.012961 0.010854 -0.002810 -0.002896 0.019538 0.006655 18 H -0.002907 -0.000379 0.000141 -0.000265 -0.002046 0.000120 19 O -0.002325 0.003982 0.004499 0.004161 0.078399 -0.033767 20 O -0.007623 -0.004285 -0.002559 0.000321 0.034893 0.001860 7 8 9 10 11 12 1 C 0.152316 -0.030781 -0.012299 0.004111 -0.005955 0.002154 2 H -0.002586 -0.011823 -0.003334 0.000650 -0.000495 -0.001313 3 H 0.003380 -0.003644 -0.000298 0.000201 0.000076 0.003320 4 H -0.017689 -0.007256 0.003877 0.000875 0.000026 -0.000613 5 C -0.566655 -0.066218 0.135458 0.055333 0.009473 -0.058944 6 H -0.010811 0.038605 -0.036627 -0.037502 0.008172 -0.008925 7 C 6.510967 0.131912 -0.122082 -0.119231 -0.032833 0.081428 8 H 0.131912 0.591091 -0.058263 -0.083266 -0.019843 0.018636 9 C -0.122082 -0.058263 5.599255 0.373132 0.428199 -0.024917 10 H -0.119231 -0.083266 0.373132 0.732229 -0.128656 -0.075970 11 H -0.032833 -0.019843 0.428199 -0.128656 0.591135 -0.036232 12 C 0.081428 0.018636 -0.024917 -0.075970 -0.036232 5.928431 13 H -0.034642 -0.001453 0.009584 0.014025 -0.018516 0.380740 14 H 0.003754 0.000641 -0.034525 -0.006953 -0.008411 0.449301 15 H 0.007100 0.004774 0.020538 -0.022845 0.003576 0.345884 16 O 0.127329 0.009271 -0.034940 -0.008136 0.004713 0.013604 17 O -0.284550 0.088547 0.046528 0.041812 -0.010942 -0.005427 18 H 0.012940 0.011928 -0.004359 -0.000469 -0.005889 -0.001825 19 O -0.372338 -0.011045 0.031226 0.007705 -0.014832 0.006686 20 O -0.149661 0.010299 -0.032199 0.014265 -0.001295 -0.000332 13 14 15 16 17 18 1 C 0.002724 0.001040 0.005363 0.100836 -0.012961 -0.002907 2 H 0.000289 -0.000097 0.000073 0.008023 0.010854 -0.000379 3 H 0.000471 0.000199 0.000469 -0.009248 -0.002810 0.000141 4 H -0.000006 0.000097 -0.000311 0.016021 -0.002896 -0.000265 5 C -0.005630 -0.011968 -0.007887 -0.367636 0.019538 -0.002046 6 H -0.003149 -0.001498 0.003436 -0.030914 0.006655 0.000120 7 C -0.034642 0.003754 0.007100 0.127329 -0.284550 0.012940 8 H -0.001453 0.000641 0.004774 0.009271 0.088547 0.011928 9 C 0.009584 -0.034525 0.020538 -0.034940 0.046528 -0.004359 10 H 0.014025 -0.006953 -0.022845 -0.008136 0.041812 -0.000469 11 H -0.018516 -0.008411 0.003576 0.004713 -0.010942 -0.005889 12 C 0.380740 0.449301 0.345884 0.013604 -0.005427 -0.001825 13 H 0.360234 0.012468 -0.004278 -0.000149 -0.000127 0.003569 14 H 0.012468 0.351681 -0.005276 0.000543 0.000270 -0.000105 15 H -0.004278 -0.005276 0.381775 -0.004790 -0.000213 0.000013 16 O -0.000149 0.000543 -0.004790 8.926066 -0.225182 0.000223 17 O -0.000127 0.000270 -0.000213 -0.225182 8.805563 -0.000213 18 H 0.003569 -0.000105 0.000013 0.000223 -0.000213 0.723124 19 O 0.024753 0.001189 0.002116 0.006304 0.001999 0.041135 20 O -0.018263 -0.000930 -0.004428 0.002076 0.005510 0.111086 19 20 1 C -0.002325 -0.007623 2 H 0.003982 -0.004285 3 H 0.004499 -0.002559 4 H 0.004161 0.000321 5 C 0.078399 0.034893 6 H -0.033767 0.001860 7 C -0.372338 -0.149661 8 H -0.011045 0.010299 9 C 0.031226 -0.032199 10 H 0.007705 0.014265 11 H -0.014832 -0.001295 12 C 0.006686 -0.000332 13 H 0.024753 -0.018263 14 H 0.001189 -0.000930 15 H 0.002116 -0.004428 16 O 0.006304 0.002076 17 O 0.001999 0.005510 18 H 0.041135 0.111086 19 O 8.960594 -0.242434 20 O -0.242434 8.548222 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004017 -0.001349 0.001326 -0.002880 0.000788 0.002782 2 H -0.001349 -0.001754 0.000241 0.000136 0.007253 -0.000589 3 H 0.001326 0.000241 0.001857 -0.001816 -0.008086 0.000489 4 H -0.002880 0.000136 -0.001816 0.004741 0.004377 -0.000245 5 C 0.000788 0.007253 -0.008086 0.004377 0.002226 0.009470 6 H 0.002782 -0.000589 0.000489 -0.000245 0.009470 -0.002638 7 C 0.018476 -0.006170 0.016150 -0.009299 -0.151425 -0.009773 8 H 0.001680 0.000424 -0.000688 0.000491 -0.010290 0.000537 9 C -0.005918 0.001156 -0.003981 0.001441 0.052308 0.005721 10 H -0.000333 0.000092 -0.000238 0.000121 0.001341 0.000721 11 H -0.000355 0.000022 -0.000089 -0.000007 0.003160 0.000356 12 C 0.001370 -0.000077 0.000475 -0.000079 -0.009287 -0.000192 13 H 0.000156 -0.000028 0.000120 -0.000008 -0.000598 -0.000414 14 H -0.000088 0.000010 -0.000055 0.000019 0.000508 0.000110 15 H 0.000780 -0.000088 0.000525 -0.000152 -0.005122 -0.000279 16 O -0.006394 -0.000057 -0.000601 0.001115 0.012519 -0.000200 17 O -0.001725 -0.001166 -0.000719 0.000185 0.036867 -0.000011 18 H 0.000483 -0.000059 0.000201 0.000002 -0.002458 -0.000240 19 O -0.001291 0.001520 -0.003610 0.001593 0.016498 0.001903 20 O -0.001844 0.000451 -0.001420 0.000129 0.011401 0.001215 7 8 9 10 11 12 1 C 0.018476 0.001680 -0.005918 -0.000333 -0.000355 0.001370 2 H -0.006170 0.000424 0.001156 0.000092 0.000022 -0.000077 3 H 0.016150 -0.000688 -0.003981 -0.000238 -0.000089 0.000475 4 H -0.009299 0.000491 0.001441 0.000121 -0.000007 -0.000079 5 C -0.151425 -0.010290 0.052308 0.001341 0.003160 -0.009287 6 H -0.009773 0.000537 0.005721 0.000721 0.000356 -0.000192 7 C 1.187093 0.001460 -0.185362 -0.016094 -0.018685 0.024080 8 H 0.001460 -0.082640 0.013787 0.000718 0.004831 -0.002334 9 C -0.185362 0.013787 0.055929 0.004189 0.011756 -0.012844 10 H -0.016094 0.000718 0.004189 0.002717 -0.000543 -0.004059 11 H -0.018685 0.004831 0.011756 -0.000543 0.005326 0.001582 12 C 0.024080 -0.002334 -0.012844 -0.004059 0.001582 0.040901 13 H 0.003370 -0.000417 -0.002832 0.000701 -0.001337 -0.002434 14 H 0.000209 -0.000052 -0.001446 -0.000322 0.000218 0.005228 15 H 0.008240 -0.001132 -0.005528 -0.000520 -0.000658 -0.002780 16 O 0.005557 0.002173 -0.008553 -0.001354 -0.000543 0.001532 17 O -0.167257 -0.045488 0.031809 0.006217 0.000857 -0.003732 18 H 0.013641 -0.001255 -0.004059 -0.000140 -0.000082 0.000410 19 O -0.124626 0.006589 0.008902 0.000949 -0.000273 -0.000959 20 O -0.049600 0.003274 0.018863 0.000387 0.002575 -0.002789 13 14 15 16 17 18 1 C 0.000156 -0.000088 0.000780 -0.006394 -0.001725 0.000483 2 H -0.000028 0.000010 -0.000088 -0.000057 -0.001166 -0.000059 3 H 0.000120 -0.000055 0.000525 -0.000601 -0.000719 0.000201 4 H -0.000008 0.000019 -0.000152 0.001115 0.000185 0.000002 5 C -0.000598 0.000508 -0.005122 0.012519 0.036867 -0.002458 6 H -0.000414 0.000110 -0.000279 -0.000200 -0.000011 -0.000240 7 C 0.003370 0.000209 0.008240 0.005557 -0.167257 0.013641 8 H -0.000417 -0.000052 -0.001132 0.002173 -0.045488 -0.001255 9 C -0.002832 -0.001446 -0.005528 -0.008553 0.031809 -0.004059 10 H 0.000701 -0.000322 -0.000520 -0.001354 0.006217 -0.000140 11 H -0.001337 0.000218 -0.000658 -0.000543 0.000857 -0.000082 12 C -0.002434 0.005228 -0.002780 0.001532 -0.003732 0.000410 13 H 0.000317 -0.001453 0.002612 0.000164 -0.000239 0.000090 14 H -0.001453 0.000895 -0.001079 -0.000001 0.000109 -0.000063 15 H 0.002612 -0.001079 0.005064 0.000601 -0.001138 0.000175 16 O 0.000164 -0.000001 0.000601 0.055445 -0.036565 0.000076 17 O -0.000239 0.000109 -0.001138 -0.036565 0.624357 -0.001001 18 H 0.000090 -0.000063 0.000175 0.000076 -0.001001 0.003148 19 O 0.001356 -0.000337 0.001313 -0.000001 0.015189 0.000273 20 O -0.001690 0.000196 -0.001739 -0.000607 0.004508 -0.005164 19 20 1 C -0.001291 -0.001844 2 H 0.001520 0.000451 3 H -0.003610 -0.001420 4 H 0.001593 0.000129 5 C 0.016498 0.011401 6 H 0.001903 0.001215 7 C -0.124626 -0.049600 8 H 0.006589 0.003274 9 C 0.008902 0.018863 10 H 0.000949 0.000387 11 H -0.000273 0.002575 12 C -0.000959 -0.002789 13 H 0.001356 -0.001690 14 H -0.000337 0.000196 15 H 0.001313 -0.001739 16 O -0.000001 -0.000607 17 O 0.015189 0.004508 18 H 0.000273 -0.005164 19 O 0.178291 -0.009809 20 O -0.009809 0.024313 Mulliken charges and spin densities: 1 2 1 C -1.144494 0.001647 2 H 0.314389 -0.000032 3 H 0.281372 0.000080 4 H 0.173424 -0.000136 5 C 0.566097 -0.028550 6 H 0.425270 0.008724 7 C 0.681951 0.539985 8 H 0.387888 -0.108333 9 C -0.283955 -0.024663 10 H 0.238692 -0.005447 11 H 0.238529 0.008112 12 C -1.015685 0.034012 13 H 0.277356 -0.002564 14 H 0.248579 0.002606 15 H 0.274911 -0.000903 16 O -0.534016 0.024305 17 O -0.481956 0.461057 18 H 0.114178 0.003981 19 O -0.498005 0.093469 20 O -0.264524 -0.007350 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.375310 0.001559 5 C 0.991367 -0.019826 7 C 0.681951 0.539985 9 C 0.193265 -0.021998 12 C -0.214839 0.033150 16 O -0.534016 0.024305 17 O -0.094069 0.352724 19 O -0.498005 0.093469 20 O -0.150345 -0.003369 APT charges: 1 1 C -0.012203 2 H 0.014323 3 H 0.016984 4 H 0.000202 5 C 0.311565 6 H -0.001266 7 C 0.637208 8 H -0.276635 9 C -0.019441 10 H 0.017293 11 H 0.002042 12 C 0.051982 13 H 0.006566 14 H -0.023501 15 H -0.011264 16 O -0.319102 17 O 0.016500 18 H 0.262409 19 O -0.396453 20 O -0.277207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019306 5 C 0.310299 7 C 0.637208 9 C -0.000106 12 C 0.023783 16 O -0.319102 17 O -0.260135 19 O -0.396453 20 O -0.014799 Electronic spatial extent (au): = 1280.5685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2705 Y= 1.2144 Z= 0.9968 Tot= 2.7610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5201 YY= -50.7901 ZZ= -54.0619 XY= 2.2980 XZ= 6.5144 YZ= -4.5600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3960 YY= 4.3339 ZZ= 1.0621 XY= 2.2980 XZ= 6.5144 YZ= -4.5600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0717 YYY= 20.5844 ZZZ= -4.2520 XYY= -10.1074 XXY= 6.5146 XXZ= 3.8104 XZZ= -5.1441 YZZ= 7.5986 YYZ= -11.1592 XYZ= 2.9475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6629 YYYY= -400.5662 ZZZZ= -301.9786 XXXY= -8.8115 XXXZ= 18.5980 YYYX= -39.3968 YYYZ= -26.9100 ZZZX= 11.8230 ZZZY= -12.0957 XXYY= -209.3576 XXZZ= -195.7815 YYZZ= -111.3364 XXYZ= -10.0218 YYXZ= 15.0400 ZZXY= -15.2849 N-N= 5.154191503628D+02 E-N=-2.197717013113D+03 KE= 4.949713043405D+02 Exact polarizability: 108.753 -3.910 80.985 -3.413 -0.619 79.931 Approx polarizability: 104.623 -8.080 87.673 -4.445 -2.534 92.405 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00125 -1.40565 -0.50157 -0.46888 2 H(1) -0.00014 -0.61305 -0.21875 -0.20449 3 H(1) -0.00009 -0.42274 -0.15084 -0.14101 4 H(1) 0.00012 0.54584 0.19477 0.18207 5 C(13) -0.01544 -17.36000 -6.19448 -5.79067 6 H(1) 0.00266 11.86757 4.23464 3.95860 7 C(13) 0.04704 52.88419 18.87039 17.64027 8 H(1) -0.01368 -61.15382 -21.82120 -20.39872 9 C(13) 0.00550 6.18211 2.20593 2.06213 10 H(1) -0.00001 -0.05009 -0.01787 -0.01671 11 H(1) 0.00333 14.88049 5.30973 4.96360 12 C(13) 0.01860 20.90811 7.46053 6.97420 13 H(1) -0.00053 -2.37485 -0.84741 -0.79216 14 H(1) 0.00145 6.46580 2.30716 2.15676 15 H(1) -0.00046 -2.04267 -0.72887 -0.68136 16 O(17) 0.04879 -29.57586 -10.55340 -9.86544 17 O(17) 0.04283 -25.96324 -9.26433 -8.66040 18 H(1) 0.00125 5.60571 2.00026 1.86986 19 O(17) 0.02203 -13.35232 -4.76444 -4.45385 20 O(17) 0.02334 -14.14906 -5.04874 -4.71962 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000710 -0.002782 0.002073 2 Atom -0.000110 0.001555 -0.001445 3 Atom -0.001502 -0.001338 0.002839 4 Atom -0.000107 -0.002367 0.002474 5 Atom 0.023098 -0.010634 -0.012463 6 Atom -0.001277 -0.005287 0.006564 7 Atom -0.183277 -0.256072 0.439349 8 Atom 0.102559 -0.089775 -0.012784 9 Atom 0.007817 0.008816 -0.016634 10 Atom -0.003846 0.010780 -0.006934 11 Atom 0.007189 -0.004523 -0.002665 12 Atom 0.008208 -0.016243 0.008035 13 Atom 0.004003 -0.001240 -0.002763 14 Atom 0.000648 0.001279 -0.001927 15 Atom -0.001480 -0.001747 0.003228 16 Atom 0.170450 -0.084690 -0.085761 17 Atom 2.014120 -0.995648 -1.018472 18 Atom -0.000065 0.001973 -0.001908 19 Atom 0.075246 -0.263261 0.188015 20 Atom -0.042136 -0.005233 0.047369 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002657 0.004032 0.005003 2 Atom 0.003858 0.002177 0.006041 3 Atom 0.001305 0.002728 0.004078 4 Atom 0.001080 0.003141 0.002079 5 Atom -0.025683 -0.003219 -0.002011 6 Atom -0.002384 0.001091 -0.006792 7 Atom 0.072487 -0.287491 -0.190303 8 Atom -0.037991 -0.109551 0.009086 9 Atom 0.029356 -0.006889 -0.008347 10 Atom 0.005091 -0.001465 0.002351 11 Atom 0.006596 0.007009 0.003921 12 Atom 0.013378 -0.030658 -0.012938 13 Atom 0.000651 -0.005213 -0.000284 14 Atom 0.004537 -0.001124 0.000479 15 Atom 0.002560 -0.001907 -0.004829 16 Atom 0.121850 0.137155 0.096172 17 Atom -0.334781 -0.023504 -0.001246 18 Atom -0.005463 0.003316 -0.003008 19 Atom 0.128129 -0.417089 -0.155264 20 Atom 0.001693 0.015081 -0.012215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -0.794 -0.283 -0.265 -0.0247 0.8529 -0.5215 1 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 0.8429 -0.2628 -0.4696 Bcc 0.0083 1.112 0.397 0.371 0.5375 0.4512 0.7124 Baa -0.0063 -3.342 -1.193 -1.115 0.1416 -0.6480 0.7484 2 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.8797 -0.2644 -0.3953 Bcc 0.0085 4.542 1.621 1.515 0.4541 0.7143 0.5326 Baa -0.0039 -2.080 -0.742 -0.694 0.2126 0.7954 -0.5675 3 H(1) Bbb -0.0026 -1.372 -0.489 -0.458 0.9110 -0.3715 -0.1793 Bcc 0.0065 3.451 1.232 1.151 0.3534 0.4789 0.8036 Baa -0.0031 -1.676 -0.598 -0.559 0.0599 0.9248 -0.3758 4 H(1) Bbb -0.0021 -1.145 -0.409 -0.382 0.8495 -0.2450 -0.4673 Bcc 0.0053 2.822 1.007 0.941 0.5242 0.2913 0.8002 Baa -0.0253 -3.401 -1.213 -1.134 0.4665 0.8487 0.2491 5 C(13) Bbb -0.0117 -1.568 -0.560 -0.523 -0.0855 -0.2371 0.9677 Bcc 0.0370 4.969 1.773 1.657 0.8804 -0.4728 -0.0381 Baa -0.0088 -4.685 -1.672 -1.563 0.2293 0.8960 0.3803 6 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 0.9574 -0.1373 -0.2539 Bcc 0.0100 5.338 1.905 1.781 0.1753 -0.4223 0.8893 Baa -0.3048 -40.906 -14.596 -13.645 0.0938 0.9553 0.2805 7 C(13) Bbb -0.2954 -39.637 -14.143 -13.221 0.9306 -0.1842 0.3164 Bcc 0.6002 80.543 28.740 26.866 -0.3539 -0.2314 0.9062 Baa -0.1012 -54.002 -19.269 -18.013 0.3443 0.8765 0.3365 8 H(1) Bbb -0.0727 -38.813 -13.849 -12.947 0.3964 -0.4607 0.7941 Bcc 0.1740 92.815 33.119 30.960 0.8510 -0.1400 -0.5061 Baa -0.0214 -2.867 -1.023 -0.956 -0.6327 0.7044 0.3216 9 C(13) Bbb -0.0184 -2.466 -0.880 -0.823 0.3583 -0.1019 0.9280 Bcc 0.0397 5.333 1.903 1.779 0.6865 0.7024 -0.1879 Baa -0.0085 -4.548 -1.623 -1.517 0.5151 -0.2362 0.8239 10 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 0.8074 -0.1889 -0.5590 Bcc 0.0125 6.694 2.389 2.233 0.2877 0.9532 0.0934 Baa -0.0078 -4.163 -1.485 -1.389 -0.2050 0.8926 -0.4016 11 H(1) Bbb -0.0062 -3.307 -1.180 -1.103 -0.5402 0.2390 0.8069 Bcc 0.0140 7.469 2.665 2.492 0.8162 0.3824 0.4332 Baa -0.0226 -3.038 -1.084 -1.014 0.7324 -0.3478 0.5853 12 C(13) Bbb -0.0218 -2.931 -1.046 -0.978 0.0630 0.8906 0.4504 Bcc 0.0445 5.969 2.130 1.991 0.6779 0.2930 -0.6742 Baa -0.0056 -2.985 -1.065 -0.996 0.4779 -0.0142 0.8783 13 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 -0.0694 0.9961 0.0538 Bcc 0.0069 3.680 1.313 1.227 0.8756 0.0866 -0.4751 Baa -0.0042 -2.228 -0.795 -0.743 0.6634 -0.5920 0.4577 14 H(1) Bbb -0.0014 -0.725 -0.259 -0.242 -0.2982 0.3518 0.8873 Bcc 0.0055 2.953 1.054 0.985 0.6863 0.7251 -0.0568 Baa -0.0052 -2.763 -0.986 -0.922 -0.3758 0.8378 0.3961 15 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 0.8672 0.1672 0.4691 Bcc 0.0072 3.840 1.370 1.281 -0.3268 -0.5197 0.7894 Baa -0.1821 13.178 4.702 4.396 -0.0631 -0.6600 0.7486 16 O(17) Bbb -0.1085 7.851 2.801 2.619 -0.5444 0.6514 0.5285 Bcc 0.2906 -21.029 -7.504 -7.014 0.8365 0.3742 0.4004 Baa -1.0334 74.777 26.682 24.943 0.1076 0.9624 0.2495 17 O(17) Bbb -1.0177 73.638 26.276 24.563 -0.0200 -0.2488 0.9683 Bcc 2.0511 -148.415 -52.958 -49.506 0.9940 -0.1092 -0.0076 Baa -0.0049 -2.621 -0.935 -0.874 0.7884 0.4362 -0.4337 18 H(1) Bbb -0.0035 -1.871 -0.668 -0.624 0.1287 0.5726 0.8097 Bcc 0.0084 4.492 1.603 1.498 -0.6015 0.6942 -0.3953 Baa -0.3116 22.545 8.045 7.520 0.0366 0.9452 0.3243 19 O(17) Bbb -0.2879 20.831 7.433 6.948 0.7677 -0.2344 0.5964 Bcc 0.5995 -43.376 -15.478 -14.469 -0.6397 -0.2272 0.7343 Baa -0.0450 3.253 1.161 1.085 0.9804 -0.0949 -0.1727 20 O(17) Bbb -0.0073 0.529 0.189 0.176 0.1266 0.9749 0.1829 Bcc 0.0523 -3.782 -1.349 -1.261 0.1510 -0.2012 0.9678 --------------------------------------------------------------------------------- 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 ----2001.3659 -6.8791 -0.0009 -0.0009 -0.0007 8.0676 Low frequencies --- 9.2252 79.7431 96.5516 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 53.2915633 77.7147185 54.1389733 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 -- -2001.3657 79.7424 96.5438 Red. masses -- 1.1176 4.2050 2.9611 Frc consts -- 2.6374 0.0158 0.0163 IR Inten -- 1330.7556 5.1950 2.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.11 -0.15 0.01 -0.01 0.01 2 1 0.01 0.00 0.00 0.13 -0.02 -0.25 0.01 0.01 0.03 3 1 0.00 0.00 0.00 0.15 0.26 -0.20 -0.01 -0.04 0.01 4 1 0.00 0.00 0.00 0.08 0.12 -0.13 0.01 0.00 0.02 5 6 0.00 0.00 -0.01 -0.01 0.09 0.03 0.04 -0.02 -0.02 6 1 -0.03 0.01 0.00 -0.07 0.22 0.13 0.04 -0.04 -0.04 7 6 -0.03 0.00 0.06 0.02 0.08 -0.01 0.04 -0.03 -0.03 8 1 0.91 -0.18 -0.37 0.08 0.03 0.02 0.04 -0.03 -0.03 9 6 0.00 0.00 -0.01 0.06 0.07 -0.11 0.03 -0.03 0.02 10 1 0.01 0.01 0.00 0.10 0.12 -0.17 0.04 -0.09 0.25 11 1 -0.01 -0.01 -0.01 0.08 0.12 -0.11 0.17 -0.15 -0.12 12 6 0.00 0.00 0.00 0.04 -0.08 -0.17 -0.17 0.22 -0.06 13 1 0.00 0.00 0.00 0.01 -0.12 -0.09 -0.24 0.25 -0.38 14 1 0.00 0.00 -0.01 0.07 -0.07 -0.28 -0.10 0.14 0.03 15 1 0.00 0.00 0.00 0.03 -0.17 -0.18 -0.31 0.46 0.10 16 8 0.00 -0.01 0.03 -0.08 -0.09 0.12 0.07 0.02 -0.02 17 8 -0.05 0.03 -0.02 0.04 -0.19 0.05 0.06 0.03 -0.02 18 1 0.00 0.01 0.01 -0.30 0.10 0.26 -0.25 -0.13 0.08 19 8 0.01 -0.01 -0.01 -0.01 0.06 0.02 0.04 -0.03 -0.04 20 8 0.00 0.00 0.00 -0.13 -0.02 0.18 -0.10 -0.15 0.14 4 5 6 A A A Frequencies -- 129.6701 162.9660 189.2998 Red. masses -- 3.2252 1.1163 1.8983 Frc consts -- 0.0320 0.0175 0.0401 IR Inten -- 9.6017 113.9183 1.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.11 0.00 0.00 0.00 0.10 -0.10 0.07 2 1 0.03 -0.05 0.17 0.02 -0.01 0.01 0.26 -0.13 0.09 3 1 -0.17 -0.10 0.05 0.00 0.00 -0.01 0.12 -0.01 0.03 4 1 -0.17 -0.13 0.21 -0.01 -0.01 0.01 0.02 -0.23 0.14 5 6 -0.05 -0.04 -0.04 0.00 0.00 0.00 -0.02 0.01 0.01 6 1 -0.14 -0.07 -0.09 -0.01 0.00 0.00 -0.08 -0.01 -0.02 7 6 0.01 0.02 -0.12 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.07 -0.05 -0.08 0.01 0.00 0.00 0.00 0.10 0.01 9 6 -0.06 0.06 -0.03 0.00 0.00 0.00 0.07 0.02 0.01 10 1 -0.13 0.05 -0.17 0.01 0.01 -0.01 0.15 0.06 0.06 11 1 -0.20 0.12 0.09 0.00 0.00 0.00 0.07 -0.07 -0.01 12 6 0.14 0.03 0.11 0.00 -0.02 -0.01 0.09 0.01 0.01 13 1 0.32 0.08 0.36 -0.03 -0.04 -0.02 -0.24 -0.16 -0.26 14 1 -0.02 0.15 0.13 0.03 -0.04 -0.02 0.42 -0.28 0.19 15 1 0.29 -0.18 -0.05 0.00 0.00 -0.01 0.10 0.46 0.13 16 8 0.01 -0.02 0.01 0.00 0.00 0.00 -0.09 -0.03 -0.02 17 8 0.10 0.00 0.02 0.00 0.00 0.00 -0.03 0.02 0.01 18 1 -0.33 0.02 0.06 0.26 -0.61 -0.74 -0.10 0.01 -0.02 19 8 0.08 0.08 -0.19 0.01 0.02 -0.01 -0.06 0.05 -0.01 20 8 -0.12 -0.04 0.09 -0.02 0.04 0.07 -0.05 -0.04 -0.07 7 8 9 A A A Frequencies -- 208.4345 232.5896 240.9799 Red. masses -- 1.7535 1.1298 3.6353 Frc consts -- 0.0449 0.0360 0.1244 IR Inten -- 1.8000 0.3893 2.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 0.20 2 1 0.20 -0.10 -0.03 0.49 -0.27 -0.06 -0.17 0.26 0.36 3 1 0.18 0.04 -0.02 -0.21 0.33 -0.41 0.08 -0.26 0.45 4 1 0.10 -0.12 0.01 -0.28 -0.03 0.51 0.13 -0.03 -0.02 5 6 0.02 0.01 0.02 0.01 0.01 0.00 0.05 0.07 0.03 6 1 0.01 0.01 0.02 0.01 -0.01 -0.01 0.06 0.00 -0.02 7 6 0.01 0.03 0.04 0.00 -0.01 0.01 0.03 0.05 0.06 8 1 0.01 0.07 0.04 -0.04 -0.03 0.00 -0.14 -0.05 0.02 9 6 0.02 0.03 0.01 0.00 -0.01 0.02 0.06 0.03 0.06 10 1 0.01 0.01 0.01 0.00 -0.01 0.02 0.12 0.06 0.09 11 1 0.04 0.05 0.00 0.01 -0.01 0.01 0.13 0.00 0.00 12 6 -0.01 0.05 -0.01 -0.03 -0.03 -0.01 -0.06 -0.08 -0.06 13 1 0.35 0.24 0.27 -0.03 -0.03 0.01 -0.01 -0.07 0.02 14 1 -0.38 0.37 -0.19 -0.04 -0.01 -0.05 -0.11 0.01 -0.27 15 1 -0.04 -0.44 -0.12 -0.06 -0.08 0.00 -0.15 -0.28 -0.05 16 8 -0.04 -0.01 -0.02 0.03 0.03 -0.01 0.05 0.08 0.00 17 8 0.00 0.07 0.03 -0.04 -0.01 -0.03 -0.18 -0.17 -0.15 18 1 -0.04 -0.15 -0.13 0.00 0.03 0.03 -0.15 0.01 -0.01 19 8 -0.07 0.00 0.02 0.02 0.01 -0.01 0.07 0.11 -0.08 20 8 -0.04 -0.10 -0.07 0.01 0.01 0.01 -0.01 -0.05 -0.02 10 11 12 A A A Frequencies -- 252.6377 331.9965 361.2097 Red. masses -- 3.8526 2.4771 5.0428 Frc consts -- 0.1449 0.1609 0.3877 IR Inten -- 4.9547 0.8281 1.3762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 0.08 0.00 0.02 0.00 0.21 -0.06 0.07 2 1 -0.05 0.06 0.13 -0.01 -0.01 -0.03 0.31 -0.01 0.14 3 1 -0.28 -0.02 -0.02 -0.03 0.04 -0.04 0.41 -0.01 0.22 4 1 -0.20 0.08 0.24 0.01 0.08 0.03 0.20 -0.35 -0.07 5 6 -0.01 0.01 -0.02 0.05 -0.02 0.02 0.03 0.08 -0.03 6 1 -0.04 0.00 -0.05 0.10 -0.04 0.03 -0.01 0.07 -0.05 7 6 0.03 0.03 -0.05 0.02 0.00 0.06 -0.06 -0.04 -0.10 8 1 0.05 0.08 -0.03 0.00 0.00 0.05 0.08 -0.12 -0.09 9 6 0.11 0.00 -0.10 -0.16 0.19 -0.07 -0.13 -0.04 -0.03 10 1 0.11 -0.01 -0.05 -0.35 0.15 -0.39 -0.23 -0.08 -0.14 11 1 0.09 -0.04 -0.10 -0.26 0.51 0.09 -0.20 0.05 0.04 12 6 0.18 0.21 -0.01 -0.01 0.02 0.00 -0.06 -0.02 0.04 13 1 0.38 0.35 0.01 -0.21 -0.14 0.02 -0.07 -0.03 0.04 14 1 -0.01 0.32 0.13 0.20 -0.16 0.08 -0.04 -0.05 0.12 15 1 0.24 0.15 -0.07 0.12 0.20 -0.04 0.00 0.04 0.02 16 8 0.00 -0.01 0.00 0.07 0.02 0.01 0.21 0.13 0.09 17 8 -0.05 -0.16 -0.10 -0.01 -0.03 -0.02 0.10 -0.11 -0.05 18 1 0.19 -0.09 -0.05 -0.01 -0.18 -0.08 0.06 0.12 0.00 19 8 -0.13 -0.11 0.17 0.00 0.00 0.07 -0.19 -0.11 0.00 20 8 0.01 0.01 0.00 0.04 -0.17 -0.05 -0.15 0.18 -0.02 13 14 15 A A A Frequencies -- 417.5271 483.1404 521.8782 Red. masses -- 4.3511 4.4247 3.6767 Frc consts -- 0.4469 0.6085 0.5900 IR Inten -- 2.7665 1.4109 6.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.02 -0.08 -0.13 -0.13 0.08 0.16 0.12 2 1 -0.11 0.14 0.12 -0.30 -0.32 -0.36 0.02 0.27 0.20 3 1 -0.35 -0.17 -0.07 -0.09 -0.03 -0.22 -0.20 -0.04 0.02 4 1 -0.13 0.20 0.19 0.04 0.17 -0.17 0.05 0.39 0.31 5 6 0.10 -0.02 -0.10 0.06 -0.23 0.11 0.23 -0.01 0.07 6 1 0.07 -0.04 -0.13 0.17 -0.32 0.05 0.37 0.02 0.14 7 6 0.03 0.13 0.03 -0.01 0.00 0.15 0.04 -0.12 0.08 8 1 0.27 0.10 -0.05 -0.09 -0.01 0.22 -0.05 -0.05 0.09 9 6 0.03 0.10 0.16 0.08 0.04 0.01 -0.03 -0.04 -0.05 10 1 0.07 0.11 0.21 0.14 0.08 0.03 -0.19 -0.10 -0.24 11 1 0.04 0.01 0.13 0.14 0.04 -0.03 -0.05 0.23 0.03 12 6 -0.11 -0.08 0.06 0.06 0.04 -0.04 0.01 0.02 -0.03 13 1 -0.21 -0.17 0.11 0.08 0.06 -0.05 0.05 0.06 -0.08 14 1 -0.03 -0.08 -0.22 0.05 0.05 -0.04 -0.01 0.01 0.11 15 1 -0.24 -0.23 0.11 0.05 0.04 -0.03 0.07 0.12 -0.04 16 8 0.00 -0.13 -0.12 0.23 0.00 0.03 -0.08 -0.15 -0.09 17 8 0.26 -0.07 -0.07 -0.10 0.00 0.04 -0.05 0.05 0.04 18 1 -0.03 0.03 -0.03 -0.14 0.11 -0.04 -0.02 0.09 0.01 19 8 -0.12 0.08 0.10 -0.08 0.12 -0.04 -0.03 -0.07 -0.11 20 8 -0.07 0.02 -0.06 -0.14 0.11 -0.05 -0.10 0.11 -0.01 16 17 18 A A A Frequencies -- 686.3976 712.8956 794.8803 Red. masses -- 3.0609 4.2625 1.4001 Frc consts -- 0.8497 1.2763 0.5212 IR Inten -- 3.4212 12.8542 3.4256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.03 0.01 -0.04 0.02 0.03 0.04 2 1 -0.05 -0.07 -0.06 0.14 0.35 0.29 -0.08 -0.10 -0.11 3 1 0.00 -0.01 -0.02 -0.24 -0.36 -0.02 0.06 0.14 -0.01 4 1 -0.01 -0.04 -0.06 -0.10 -0.03 0.17 0.10 0.17 -0.01 5 6 -0.03 0.01 0.01 0.12 0.02 -0.21 0.01 -0.05 0.08 6 1 -0.18 0.03 -0.02 -0.09 0.24 -0.08 0.01 -0.11 0.02 7 6 0.15 -0.02 -0.10 -0.01 0.09 -0.19 0.01 0.01 -0.06 8 1 -0.02 -0.02 -0.09 -0.11 -0.05 -0.07 0.03 0.02 -0.01 9 6 0.14 0.17 0.15 -0.04 0.03 -0.01 -0.06 0.09 -0.02 10 1 -0.12 0.08 -0.15 0.08 0.03 0.24 0.08 0.03 0.50 11 1 0.01 0.43 0.31 -0.01 -0.29 -0.12 0.19 -0.31 -0.30 12 6 0.01 0.02 0.02 -0.02 -0.01 0.01 -0.02 0.03 0.00 13 1 -0.20 -0.11 -0.05 -0.07 -0.08 0.14 -0.15 -0.18 0.39 14 1 0.17 0.01 -0.45 0.04 -0.04 -0.05 0.17 -0.11 -0.04 15 1 -0.30 -0.15 0.18 0.05 -0.08 -0.05 0.26 -0.10 -0.22 16 8 -0.02 0.01 0.03 0.16 -0.14 0.05 -0.01 0.00 -0.01 17 8 -0.07 0.03 0.02 -0.20 0.04 0.21 0.00 0.00 -0.03 18 1 0.12 0.00 0.03 0.00 -0.02 -0.01 0.04 -0.01 0.01 19 8 -0.02 -0.20 -0.08 -0.01 0.03 0.06 0.00 -0.06 -0.02 20 8 -0.03 0.04 0.01 0.01 -0.03 -0.01 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 837.2987 905.3464 952.0049 Red. masses -- 2.3265 3.4876 2.4311 Frc consts -- 0.9610 1.6842 1.2982 IR Inten -- 3.9504 8.1302 2.7647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.08 0.03 -0.17 -0.08 -0.06 -0.02 -0.05 2 1 0.21 0.21 0.22 -0.21 -0.02 -0.03 0.09 0.04 0.06 3 1 -0.10 -0.28 0.03 -0.42 -0.47 -0.26 0.01 -0.08 0.05 4 1 -0.20 -0.37 0.02 0.03 0.27 0.16 -0.14 -0.27 -0.06 5 6 0.01 0.07 -0.12 0.21 -0.02 -0.01 -0.04 0.07 0.03 6 1 0.23 0.16 0.03 0.27 -0.08 -0.04 -0.18 0.26 0.15 7 6 -0.09 -0.11 0.19 0.08 0.06 -0.06 0.18 0.00 0.04 8 1 -0.15 -0.18 0.06 0.12 0.16 -0.03 -0.02 0.14 0.08 9 6 -0.01 0.08 0.06 0.00 -0.03 -0.07 0.06 -0.02 -0.10 10 1 0.06 0.07 0.27 -0.03 -0.06 -0.05 -0.07 -0.12 -0.04 11 1 0.24 0.07 -0.13 0.02 -0.02 -0.08 0.32 0.24 -0.22 12 6 0.04 0.05 -0.08 -0.07 -0.03 0.05 -0.13 -0.04 0.07 13 1 -0.01 -0.06 0.16 -0.01 0.00 0.09 -0.04 -0.04 0.32 14 1 0.16 -0.04 -0.06 -0.10 -0.04 0.19 -0.12 -0.13 0.43 15 1 0.25 0.00 -0.23 0.03 0.02 0.00 0.21 0.06 -0.12 16 8 -0.03 0.04 0.01 -0.17 0.21 0.10 0.04 -0.09 0.05 17 8 0.04 -0.02 0.02 0.00 -0.05 0.03 -0.02 0.06 -0.09 18 1 0.04 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.02 19 8 0.01 -0.05 -0.05 0.02 -0.01 0.00 0.03 0.00 0.03 20 8 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.06 0.02 -0.03 22 23 24 A A A Frequencies -- 984.6397 991.1058 1034.1368 Red. masses -- 4.3996 3.9923 2.3511 Frc consts -- 2.5132 2.3105 1.4814 IR Inten -- 27.2260 27.3728 5.3979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.05 -0.06 -0.05 0.04 0.04 0.02 2 1 0.03 -0.01 -0.01 -0.06 0.12 0.08 0.01 0.04 0.01 3 1 0.05 0.06 0.03 -0.27 -0.34 -0.12 0.01 0.04 0.00 4 1 -0.01 -0.05 -0.03 0.00 0.16 0.16 0.06 0.13 0.04 5 6 0.01 -0.02 -0.01 0.05 0.00 0.06 0.01 -0.07 -0.06 6 1 -0.04 0.00 0.00 -0.14 0.28 0.27 -0.09 -0.07 -0.07 7 6 0.09 -0.09 -0.06 -0.06 0.02 -0.01 -0.12 0.01 0.01 8 1 0.01 -0.12 -0.12 -0.20 0.08 0.09 -0.19 -0.12 -0.01 9 6 -0.09 -0.09 0.09 -0.08 -0.04 0.05 0.02 0.12 -0.03 10 1 -0.39 -0.33 0.19 -0.08 -0.04 0.07 0.50 0.47 -0.07 11 1 -0.17 -0.10 0.15 -0.25 -0.19 0.13 0.05 -0.07 -0.10 12 6 0.10 0.08 -0.10 0.08 0.04 -0.05 -0.01 -0.08 0.04 13 1 -0.11 -0.11 0.01 -0.03 -0.02 -0.13 0.18 0.15 -0.21 14 1 0.31 0.00 -0.44 0.14 0.06 -0.31 -0.26 0.07 0.23 15 1 0.04 -0.14 -0.12 -0.09 -0.08 0.03 -0.13 0.13 0.18 16 8 -0.05 0.02 0.04 0.00 -0.12 0.23 -0.01 -0.02 0.08 17 8 0.00 0.02 -0.02 0.02 0.14 -0.25 0.01 0.03 -0.06 18 1 -0.03 0.02 -0.08 -0.02 -0.01 0.01 0.10 -0.01 0.01 19 8 0.22 0.05 0.21 -0.07 0.02 -0.04 0.13 -0.09 0.04 20 8 -0.22 0.04 -0.15 0.08 -0.02 0.04 -0.09 0.01 -0.06 25 26 27 A A A Frequencies -- 1054.4436 1093.9853 1107.9370 Red. masses -- 1.4572 2.6545 1.9579 Frc consts -- 0.9546 1.8718 1.4160 IR Inten -- 3.9191 35.0654 19.5517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 -0.03 -0.08 -0.07 0.11 -0.05 -0.02 2 1 -0.25 -0.15 -0.15 -0.02 0.03 0.04 -0.23 0.13 0.03 3 1 -0.11 0.03 -0.14 -0.13 -0.26 -0.02 -0.31 -0.29 -0.21 4 1 0.17 0.35 0.05 -0.13 -0.17 0.05 0.10 0.40 0.25 5 6 -0.02 0.05 -0.05 -0.01 0.13 0.22 -0.12 0.07 0.04 6 1 -0.38 0.01 -0.19 0.15 0.29 0.40 -0.34 0.16 0.06 7 6 0.02 0.02 0.02 0.02 0.07 -0.06 -0.06 -0.03 0.06 8 1 -0.11 -0.24 -0.15 0.16 0.03 -0.01 -0.03 -0.08 0.01 9 6 -0.02 -0.02 0.12 -0.11 0.04 0.08 0.04 -0.02 -0.10 10 1 -0.09 -0.04 0.02 0.13 0.19 0.13 0.03 -0.03 -0.07 11 1 0.14 0.22 0.06 -0.18 -0.24 0.06 0.03 0.02 -0.08 12 6 -0.01 -0.03 -0.11 0.04 -0.07 -0.07 0.00 0.06 0.08 13 1 0.18 0.09 0.01 0.24 0.15 -0.28 -0.21 -0.12 0.12 14 1 -0.09 -0.06 0.30 -0.20 0.06 0.17 0.16 0.01 -0.24 15 1 0.27 0.16 -0.24 0.01 0.16 0.01 -0.15 -0.17 0.12 16 8 0.01 -0.01 0.00 0.04 -0.01 -0.12 0.05 0.01 -0.08 17 8 0.00 0.01 0.01 0.00 -0.02 0.02 0.01 -0.02 0.02 18 1 0.02 0.00 0.01 0.06 -0.01 0.02 0.02 0.00 0.00 19 8 -0.01 -0.01 0.00 0.05 -0.06 0.01 0.05 -0.01 0.01 20 8 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1146.1126 1180.1642 1212.5142 Red. masses -- 2.3181 1.5496 2.1940 Frc consts -- 1.7941 1.2716 1.9005 IR Inten -- 5.2298 30.0278 10.5074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.09 0.00 0.01 0.00 0.02 0.02 -0.01 2 1 -0.21 -0.54 -0.33 0.02 0.02 0.01 0.01 0.08 0.04 3 1 0.11 0.28 -0.02 0.01 0.04 -0.01 -0.02 -0.03 -0.01 4 1 0.09 -0.06 -0.26 0.02 0.04 -0.02 0.00 0.01 0.03 5 6 0.15 0.20 -0.05 -0.01 -0.01 -0.07 -0.03 -0.03 -0.04 6 1 0.03 0.18 -0.10 -0.26 -0.04 -0.17 -0.32 -0.04 -0.14 7 6 -0.02 0.03 0.07 0.02 0.10 0.11 0.21 -0.06 0.09 8 1 -0.16 -0.17 -0.04 0.21 0.75 0.42 -0.09 -0.26 -0.14 9 6 -0.03 -0.01 -0.08 -0.06 -0.04 0.01 -0.12 0.08 -0.06 10 1 0.07 0.03 0.00 -0.09 -0.08 0.07 -0.11 -0.05 0.38 11 1 -0.09 -0.15 -0.07 -0.14 -0.12 0.05 0.05 -0.25 -0.27 12 6 0.03 0.02 0.05 0.02 0.00 -0.02 0.09 -0.08 0.03 13 1 -0.11 -0.05 -0.04 0.01 0.00 -0.04 0.12 0.07 -0.36 14 1 0.06 0.05 -0.20 0.00 0.01 -0.01 -0.17 0.14 -0.06 15 1 -0.15 -0.10 0.14 -0.01 -0.01 0.00 -0.27 0.04 0.30 16 8 0.00 -0.06 0.00 0.02 0.00 0.00 -0.02 0.03 0.00 17 8 0.00 0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 18 1 0.04 0.00 0.02 0.11 -0.01 0.05 -0.02 0.01 0.00 19 8 0.02 -0.03 -0.01 0.04 -0.08 -0.05 -0.06 0.03 -0.01 20 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1268.1509 1317.2462 1335.6493 Red. masses -- 1.8920 1.5093 1.3793 Frc consts -- 1.7927 1.5430 1.4498 IR Inten -- 18.7536 6.5977 11.9004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 0.04 -0.02 0.01 -0.02 0.01 -0.02 2 1 0.16 0.11 0.07 -0.13 0.05 0.02 0.08 0.01 0.02 3 1 0.07 -0.08 0.12 -0.06 0.04 -0.11 0.05 -0.02 0.07 4 1 -0.11 -0.13 0.02 0.04 0.10 0.06 -0.04 -0.02 0.00 5 6 0.03 -0.08 0.05 -0.14 0.05 -0.04 0.04 -0.02 0.04 6 1 -0.28 -0.10 -0.06 0.84 -0.33 -0.10 -0.03 -0.02 0.02 7 6 0.04 0.20 0.09 0.05 0.09 0.02 -0.11 0.10 -0.03 8 1 -0.28 -0.57 -0.27 -0.07 -0.12 -0.08 -0.03 -0.05 -0.02 9 6 0.00 -0.07 -0.03 0.00 -0.01 -0.02 -0.02 -0.02 0.00 10 1 0.04 -0.01 -0.17 -0.13 -0.12 0.06 -0.38 -0.33 0.21 11 1 -0.26 -0.16 0.14 -0.05 -0.04 0.01 0.52 0.45 -0.28 12 6 -0.02 0.05 -0.02 0.00 -0.01 0.00 0.06 -0.03 0.03 13 1 -0.11 -0.07 0.16 0.00 0.00 -0.03 0.01 -0.02 -0.16 14 1 0.08 -0.04 0.03 -0.04 0.03 -0.02 -0.07 0.08 -0.05 15 1 0.03 -0.09 -0.08 0.00 0.02 0.01 -0.13 0.00 0.17 16 8 -0.01 0.02 -0.02 0.02 -0.04 0.04 0.01 0.00 0.00 17 8 0.02 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 18 1 0.19 -0.02 0.09 0.11 -0.01 0.05 0.08 -0.02 0.03 19 8 0.01 -0.05 -0.03 0.01 -0.03 -0.01 0.02 -0.02 -0.01 20 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1368.5350 1382.1456 1417.8600 Red. masses -- 1.3991 1.4044 1.2386 Frc consts -- 1.5438 1.5806 1.4671 IR Inten -- 2.2334 2.2378 20.6299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.02 -0.05 0.03 0.05 0.10 0.06 2 1 0.00 0.03 -0.02 0.03 0.05 0.12 -0.12 -0.29 -0.33 3 1 -0.05 -0.11 0.01 0.14 0.25 -0.03 -0.38 -0.31 -0.06 4 1 -0.07 -0.12 0.02 0.11 0.25 -0.02 0.00 -0.39 -0.15 5 6 0.00 0.05 0.04 -0.03 -0.09 -0.08 -0.02 -0.03 -0.02 6 1 -0.01 -0.39 -0.35 0.17 0.51 0.50 0.02 0.11 0.12 7 6 0.04 -0.01 -0.02 0.06 0.04 0.01 0.00 0.00 -0.01 8 1 0.06 0.05 0.01 0.00 0.00 -0.07 0.01 0.02 -0.01 9 6 -0.12 -0.09 0.05 -0.07 -0.06 0.03 0.00 0.00 0.00 10 1 0.42 0.37 -0.25 0.23 0.20 -0.15 0.00 0.00 -0.01 11 1 0.34 0.22 -0.21 0.20 0.13 -0.12 0.03 0.02 -0.01 12 6 0.02 0.04 0.02 0.01 0.02 0.02 -0.02 -0.01 0.02 13 1 -0.10 -0.03 -0.06 -0.07 -0.01 -0.08 0.04 0.07 -0.10 14 1 0.10 0.02 -0.12 0.05 0.02 -0.09 0.04 -0.01 -0.12 15 1 0.01 -0.13 -0.02 0.04 -0.08 -0.03 0.11 0.02 -0.06 16 8 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.01 0.00 17 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 -0.05 0.00 -0.02 0.15 -0.02 0.07 0.47 -0.06 0.23 19 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.03 -0.02 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 37 38 39 A A A Frequencies -- 1418.6386 1423.0616 1490.3713 Red. masses -- 1.2238 1.2517 1.0658 Frc consts -- 1.4512 1.4935 1.3948 IR Inten -- 6.2825 63.0554 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.05 -0.04 0.00 0.01 -0.01 2 1 0.03 0.05 0.05 0.09 0.16 0.18 0.03 -0.10 -0.09 3 1 0.07 0.03 0.03 0.22 0.14 0.05 0.09 -0.11 0.16 4 1 -0.01 0.06 0.04 -0.01 0.22 0.09 -0.05 0.09 0.13 5 6 0.01 0.00 0.01 0.02 0.04 0.03 0.00 0.00 -0.01 6 1 -0.05 -0.03 -0.04 -0.08 -0.14 -0.16 0.02 0.00 0.00 7 6 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 -0.01 -0.01 8 1 -0.03 -0.02 0.00 0.03 0.03 0.03 0.00 0.02 -0.02 9 6 0.01 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.03 -0.06 10 1 -0.05 -0.05 0.03 -0.01 0.00 -0.01 0.31 0.02 0.57 11 1 -0.03 -0.02 0.01 -0.03 -0.05 0.01 -0.27 0.49 0.29 12 6 -0.08 -0.03 0.10 -0.01 -0.01 0.00 0.00 0.01 0.00 13 1 0.24 0.34 -0.40 0.04 0.03 0.00 -0.08 -0.01 -0.15 14 1 0.21 -0.09 -0.49 0.01 -0.01 -0.04 -0.02 -0.01 0.11 15 1 0.47 0.09 -0.26 0.03 0.04 -0.01 0.03 -0.17 -0.07 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.02 -0.07 0.75 -0.09 0.37 0.02 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 20 8 0.01 0.01 0.00 -0.04 -0.03 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.5717 1505.0381 1505.5560 Red. masses -- 1.0484 1.0486 1.0432 Frc consts -- 1.3761 1.3994 1.3932 IR Inten -- 4.6820 8.9373 6.9796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.05 0.00 0.02 -0.02 0.00 0.01 2 1 0.07 -0.33 -0.29 0.62 -0.17 0.07 0.23 -0.05 0.04 3 1 0.28 -0.34 0.49 -0.21 -0.26 0.03 -0.09 -0.08 0.00 4 1 -0.16 0.27 0.40 0.30 0.32 -0.39 0.11 0.11 -0.16 5 6 -0.02 0.01 -0.03 -0.02 0.02 0.01 -0.01 0.00 0.01 6 1 0.07 0.06 0.03 0.04 -0.06 -0.03 -0.02 -0.02 -0.01 7 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 9 6 0.00 0.01 0.02 0.00 0.01 0.00 0.00 -0.03 -0.01 10 1 -0.09 0.01 -0.19 -0.04 -0.01 -0.02 0.11 0.03 0.05 11 1 0.08 -0.17 -0.09 0.02 -0.05 -0.03 -0.06 0.10 0.07 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.04 0.00 13 1 0.00 -0.02 0.05 0.07 0.09 -0.09 -0.14 -0.22 0.27 14 1 -0.02 0.02 -0.03 0.13 -0.13 0.13 -0.33 0.32 -0.37 15 1 0.00 0.07 0.02 -0.08 -0.20 -0.01 0.18 0.56 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1509.8015 1785.6682 3056.7803 Red. masses -- 1.0567 1.0412 1.0362 Frc consts -- 1.4192 1.9560 5.7047 IR Inten -- 6.0228 14.2566 19.5520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.02 0.00 0.01 0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.01 6 1 0.03 0.01 0.02 -0.01 0.03 0.00 0.02 0.06 -0.07 7 6 0.01 0.01 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.25 -0.51 0.82 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 0.03 0.11 0.01 0.00 0.01 0.01 -0.01 0.00 11 1 0.00 0.15 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.02 12 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 0.01 -0.04 13 1 0.49 0.24 0.43 0.00 0.00 0.00 -0.30 0.40 0.11 14 1 0.36 -0.25 -0.17 0.00 0.00 0.00 -0.32 -0.42 -0.12 15 1 -0.32 0.27 0.26 0.00 0.00 0.00 0.38 -0.14 0.52 16 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3068.4782 3075.9809 3087.5898 Red. masses -- 1.0372 1.0823 1.0613 Frc consts -- 5.7537 6.0336 5.9609 IR Inten -- 12.8769 18.9372 5.8075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 2 1 0.11 0.31 -0.37 0.05 0.13 -0.15 0.00 -0.01 0.01 3 1 -0.35 0.27 0.38 -0.06 0.05 0.07 0.00 0.00 0.00 4 1 0.51 -0.18 0.28 0.08 -0.03 0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.02 0.05 -0.06 0.00 0.00 0.00 6 1 0.04 0.13 -0.16 -0.20 -0.62 0.70 0.01 0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.03 0.04 0.01 -0.43 0.61 0.17 11 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.37 -0.14 0.48 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 13 1 0.01 -0.01 0.00 -0.04 0.05 0.02 0.03 -0.04 -0.01 14 1 0.01 0.02 0.00 -0.05 -0.06 -0.02 -0.07 -0.10 -0.03 15 1 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.02 0.01 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3121.2083 3135.2159 3145.6059 Red. masses -- 1.1017 1.1018 1.1036 Frc consts -- 6.3235 6.3810 6.4338 IR Inten -- 7.8735 20.2497 12.4471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 1 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.02 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 -0.06 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.03 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.03 0.02 -0.04 0.03 -0.03 0.04 -0.03 0.02 10 1 -0.22 0.33 0.10 0.15 -0.21 -0.07 -0.22 0.32 0.10 11 1 -0.25 0.08 -0.33 0.30 -0.10 0.41 -0.23 0.08 -0.32 12 6 -0.06 0.01 -0.04 -0.03 -0.06 -0.04 0.03 -0.07 0.00 13 1 0.21 -0.31 -0.09 -0.19 0.24 0.06 -0.40 0.54 0.16 14 1 0.21 0.31 0.07 0.39 0.53 0.13 0.18 0.22 0.06 15 1 0.33 -0.13 0.47 0.18 -0.09 0.26 -0.16 0.05 -0.24 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3146.7629 3158.9257 3828.0795 Red. masses -- 1.1029 1.1029 1.0684 Frc consts -- 6.4342 6.4845 9.2245 IR Inten -- 13.0199 10.7058 61.5979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.01 0.01 0.04 -0.08 0.00 0.00 0.00 2 1 -0.02 -0.02 0.03 -0.20 -0.54 0.62 0.00 0.00 0.00 3 1 0.40 -0.32 -0.46 -0.24 0.19 0.25 0.00 0.00 0.00 4 1 0.58 -0.20 0.33 0.29 -0.09 0.15 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.02 -0.07 0.08 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.08 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.79 -0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 866.036041494.504231712.90548 X 0.99613 0.08500 0.02254 Y -0.08460 0.99625 -0.01841 Z -0.02402 0.01643 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10001 0.05795 0.05057 Rotational constants (GHZ): 2.08391 1.20759 1.05361 1 imaginary frequencies ignored. Zero-point vibrational energy 421369.0 (Joules/Mol) 100.70961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.73 138.90 186.57 234.47 272.36 (Kelvin) 299.89 334.64 346.72 363.49 477.67 519.70 600.73 695.13 750.87 987.57 1025.70 1143.65 1204.68 1302.59 1369.72 1416.68 1425.98 1487.89 1517.11 1574.00 1594.07 1649.00 1697.99 1744.54 1824.58 1895.22 1921.70 1969.01 1988.60 2039.98 2041.10 2047.47 2144.31 2147.48 2165.41 2166.16 2172.26 2569.17 4398.02 4414.85 4425.64 4442.35 4490.72 4510.87 4525.82 4527.48 4544.98 5507.75 Zero-point correction= 0.160491 (Hartree/Particle) Thermal correction to Energy= 0.171038 Thermal correction to Enthalpy= 0.171982 Thermal correction to Gibbs Free Energy= 0.124281 Sum of electronic and zero-point Energies= -497.649210 Sum of electronic and thermal Energies= -497.638663 Sum of electronic and thermal Enthalpies= -497.637719 Sum of electronic and thermal Free Energies= -497.685420 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.328 37.643 100.395 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.185 Vibrational 105.550 31.681 29.219 Vibration 1 0.600 1.963 3.897 Vibration 2 0.603 1.952 3.523 Vibration 3 0.612 1.924 2.951 Vibration 4 0.623 1.888 2.515 Vibration 5 0.633 1.855 2.235 Vibration 6 0.642 1.828 2.057 Vibration 7 0.653 1.791 1.859 Vibration 8 0.658 1.778 1.796 Vibration 9 0.664 1.758 1.712 Vibration 10 0.714 1.612 1.250 Vibration 11 0.735 1.552 1.117 Vibration 12 0.781 1.432 0.900 Vibration 13 0.839 1.287 0.702 Vibration 14 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.683570D-57 -57.165217 -131.627777 Total V=0 0.452224D+17 16.655354 38.350370 Vib (Bot) 0.103932D-70 -70.983250 -163.444973 Vib (Bot) 1 0.258271D+01 0.412076 0.948841 Vib (Bot) 2 0.212714D+01 0.327797 0.754781 Vib (Bot) 3 0.157231D+01 0.196539 0.452549 Vib (Bot) 4 0.123940D+01 0.093211 0.214626 Vib (Bot) 5 0.105754D+01 0.024295 0.055941 Vib (Bot) 6 0.953491D+00 -0.020683 -0.047625 Vib (Bot) 7 0.845843D+00 -0.072710 -0.167422 Vib (Bot) 8 0.813318D+00 -0.089740 -0.206634 Vib (Bot) 9 0.771566D+00 -0.112627 -0.259333 Vib (Bot) 10 0.562104D+00 -0.250184 -0.576069 Vib (Bot) 11 0.507026D+00 -0.294969 -0.679192 Vib (Bot) 12 0.421340D+00 -0.375368 -0.864316 Vib (Bot) 13 0.345232D+00 -0.461889 -1.063538 Vib (Bot) 14 0.308761D+00 -0.510377 -1.175187 Vib (V=0) 0.687577D+03 2.837321 6.533174 Vib (V=0) 1 0.313067D+01 0.495637 1.141246 Vib (V=0) 2 0.268512D+01 0.428964 0.987725 Vib (V=0) 3 0.214990D+01 0.332418 0.765422 Vib (V=0) 4 0.183645D+01 0.263980 0.607836 Vib (V=0) 5 0.166978D+01 0.222659 0.512691 Vib (V=0) 6 0.157664D+01 0.197731 0.455294 Vib (V=0) 7 0.148257D+01 0.171016 0.393779 Vib (V=0) 8 0.145472D+01 0.162779 0.374812 Vib (V=0) 9 0.141941D+01 0.152108 0.350241 Vib (V=0) 10 0.125230D+01 0.097710 0.224985 Vib (V=0) 11 0.121209D+01 0.083536 0.192348 Vib (V=0) 12 0.115386D+01 0.062151 0.143109 Vib (V=0) 13 0.110761D+01 0.044385 0.102201 Vib (V=0) 14 0.108765D+01 0.036489 0.084020 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.533003D+06 5.726730 13.186282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000636 -0.000000385 -0.000000353 2 1 -0.000000297 0.000000100 0.000000257 3 1 0.000000262 -0.000000755 0.000000865 4 1 0.000000368 -0.000000317 -0.000000235 5 6 -0.000001406 -0.000000142 0.000002058 6 1 -0.000000917 0.000001144 0.000001272 7 6 0.000003694 -0.000008367 -0.000005941 8 1 0.000002453 0.000003854 0.000000788 9 6 0.000001035 0.000000008 -0.000001534 10 1 -0.000000176 0.000000020 0.000000344 11 1 0.000000697 0.000001433 0.000000482 12 6 -0.000000097 -0.000000095 -0.000000164 13 1 -0.000000414 0.000000498 0.000000080 14 1 -0.000000699 0.000000605 -0.000000481 15 1 -0.000000692 0.000000177 0.000000016 16 8 0.000000643 -0.000004291 0.000004255 17 8 -0.000000298 0.000000901 -0.000005297 18 1 0.000003216 -0.000003501 0.000000115 19 8 -0.000018944 0.000008639 -0.000005907 20 8 0.000010937 0.000000473 0.000009378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018944 RMS 0.000003929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016781 RMS 0.000002105 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09620 0.00191 0.00250 0.00296 0.00408 Eigenvalues --- 0.00465 0.00900 0.01508 0.02993 0.03367 Eigenvalues --- 0.03681 0.03864 0.03911 0.04397 0.04500 Eigenvalues --- 0.04545 0.04610 0.05612 0.06532 0.06844 Eigenvalues --- 0.07080 0.10112 0.10754 0.12126 0.12479 Eigenvalues --- 0.12688 0.13318 0.14250 0.14690 0.15501 Eigenvalues --- 0.16109 0.17747 0.19080 0.20598 0.22861 Eigenvalues --- 0.24988 0.26880 0.27621 0.28428 0.29570 Eigenvalues --- 0.31077 0.32311 0.33889 0.34086 0.34168 Eigenvalues --- 0.34279 0.34450 0.34636 0.34825 0.34946 Eigenvalues --- 0.35141 0.35427 0.47545 0.52550 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.76253 -0.54979 -0.17450 0.09836 -0.08371 D25 A33 D27 D26 R10 1 -0.07514 -0.07070 -0.07063 -0.06690 0.05574 Angle between quadratic step and forces= 71.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026024 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R2 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R3 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R4 2.86431 0.00000 0.00000 0.00000 0.00000 2.86431 R5 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R6 2.92059 0.00000 0.00000 -0.00001 -0.00001 2.92059 R7 2.68765 0.00000 0.00000 0.00000 0.00000 2.68765 R8 2.47336 0.00000 0.00000 0.00003 0.00003 2.47339 R9 2.84993 0.00000 0.00000 -0.00001 -0.00001 2.84992 R10 2.59955 0.00001 0.00000 0.00004 0.00004 2.59959 R11 2.42125 0.00000 0.00000 -0.00001 -0.00001 2.42124 R12 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R13 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R14 2.89001 0.00000 0.00000 0.00000 0.00000 2.89001 R15 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R16 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R17 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R18 2.64237 0.00000 0.00000 0.00001 0.00001 2.64238 R19 1.82009 0.00000 0.00000 0.00000 0.00000 1.82009 R20 2.68963 -0.00002 0.00000 -0.00008 -0.00008 2.68955 A1 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A2 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A3 1.93625 0.00000 0.00000 0.00002 0.00002 1.93627 A4 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A5 1.93102 0.00000 0.00000 -0.00001 -0.00001 1.93101 A6 1.89966 0.00000 0.00000 -0.00001 -0.00001 1.89965 A7 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A8 2.00272 0.00000 0.00000 -0.00001 -0.00001 2.00271 A9 1.97381 0.00000 0.00000 0.00000 0.00000 1.97381 A10 1.94533 0.00000 0.00000 0.00001 0.00001 1.94535 A11 1.83381 0.00000 0.00000 0.00001 0.00001 1.83383 A12 1.76399 0.00000 0.00000 -0.00001 -0.00001 1.76397 A13 1.54047 0.00000 0.00000 -0.00003 -0.00003 1.54044 A14 2.03862 0.00000 0.00000 0.00001 0.00001 2.03863 A15 1.91567 0.00000 0.00000 -0.00001 -0.00001 1.91566 A16 1.88215 0.00000 0.00000 0.00000 0.00000 1.88215 A17 1.97837 0.00000 0.00000 0.00003 0.00003 1.97840 A18 2.04655 0.00000 0.00000 -0.00001 -0.00001 2.04655 A19 2.31091 0.00000 0.00000 0.00000 0.00000 2.31091 A20 1.86027 0.00000 0.00000 0.00001 0.00001 1.86028 A21 1.90667 0.00000 0.00000 -0.00001 -0.00001 1.90666 A22 1.97162 0.00000 0.00000 0.00000 0.00000 1.97162 A23 1.87255 0.00000 0.00000 0.00001 0.00001 1.87256 A24 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A25 1.91740 0.00000 0.00000 -0.00001 -0.00001 1.91739 A26 1.93834 0.00000 0.00000 0.00000 0.00000 1.93834 A27 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A28 1.94805 0.00000 0.00000 0.00000 0.00000 1.94805 A29 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A30 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A31 1.87931 0.00000 0.00000 0.00000 0.00000 1.87931 A32 1.82270 0.00000 0.00000 -0.00001 -0.00001 1.82270 A33 1.62303 0.00000 0.00000 0.00001 0.00001 1.62304 A34 1.93033 0.00000 0.00000 0.00006 0.00006 1.93039 A35 1.75635 0.00000 0.00000 0.00007 0.00007 1.75642 D1 3.10568 0.00000 0.00000 0.00022 0.00022 3.10590 D2 -0.95765 0.00000 0.00000 0.00023 0.00023 -0.95742 D3 1.05359 0.00000 0.00000 0.00020 0.00020 1.05380 D4 -1.06795 0.00000 0.00000 0.00022 0.00022 -1.06773 D5 1.15191 0.00000 0.00000 0.00023 0.00023 1.15214 D6 -3.12003 0.00000 0.00000 0.00021 0.00021 -3.11983 D7 1.01689 0.00000 0.00000 0.00022 0.00022 1.01710 D8 -3.04644 0.00000 0.00000 0.00022 0.00022 -3.04621 D9 -1.03520 0.00000 0.00000 0.00020 0.00020 -1.03500 D10 1.54239 0.00000 0.00000 -0.00013 -0.00013 1.54225 D11 -2.83575 0.00000 0.00000 -0.00015 -0.00015 -2.83590 D12 -0.45138 0.00000 0.00000 -0.00015 -0.00015 -0.45154 D13 -2.52799 0.00000 0.00000 -0.00014 -0.00014 -2.52813 D14 -0.62295 0.00000 0.00000 -0.00015 -0.00015 -0.62310 D15 1.76142 0.00000 0.00000 -0.00016 -0.00016 1.76126 D16 -0.58726 0.00000 0.00000 -0.00012 -0.00012 -0.58738 D17 1.31779 0.00000 0.00000 -0.00014 -0.00014 1.31765 D18 -2.58103 0.00000 0.00000 -0.00014 -0.00014 -2.58117 D19 -1.32630 0.00000 0.00000 0.00007 0.00007 -1.32623 D20 2.84838 0.00000 0.00000 0.00006 0.00006 2.84844 D21 0.82340 0.00000 0.00000 0.00005 0.00005 0.82345 D22 0.24992 0.00000 0.00000 0.00023 0.00023 0.25015 D23 -1.80358 0.00000 0.00000 0.00023 0.00023 -1.80335 D24 2.18396 0.00000 0.00000 0.00021 0.00021 2.18418 D25 -0.79753 0.00000 0.00000 -0.00001 -0.00001 -0.79753 D26 -2.81551 0.00000 0.00000 -0.00002 -0.00002 -2.81553 D27 1.32796 0.00000 0.00000 0.00000 0.00000 1.32796 D28 0.90052 0.00000 0.00000 -0.00004 -0.00004 0.90048 D29 -1.11746 0.00000 0.00000 -0.00005 -0.00005 -1.11752 D30 3.02601 0.00000 0.00000 -0.00004 -0.00004 3.02597 D31 -3.12486 0.00000 0.00000 0.00000 0.00000 -3.12486 D32 1.14035 0.00000 0.00000 -0.00002 -0.00002 1.14033 D33 -0.99936 0.00000 0.00000 0.00000 0.00000 -0.99936 D34 -3.10222 0.00000 0.00000 -0.00002 -0.00002 -3.10224 D35 1.48988 0.00000 0.00000 0.00001 0.00001 1.48989 D36 -0.72169 0.00000 0.00000 -0.00001 -0.00001 -0.72170 D37 0.22276 0.00000 0.00000 -0.00021 -0.00021 0.22255 D38 1.08372 0.00000 0.00000 -0.00004 -0.00004 1.08368 D39 -3.10961 0.00000 0.00000 -0.00005 -0.00005 -3.10966 D40 -1.02487 0.00000 0.00000 -0.00004 -0.00004 -1.02492 D41 -3.11487 0.00000 0.00000 -0.00003 -0.00003 -3.11491 D42 -1.02502 0.00000 0.00000 -0.00004 -0.00004 -1.02506 D43 1.05972 0.00000 0.00000 -0.00003 -0.00003 1.05968 D44 -1.04999 0.00000 0.00000 -0.00002 -0.00002 -1.05002 D45 1.03986 0.00000 0.00000 -0.00003 -0.00003 1.03983 D46 3.12460 0.00000 0.00000 -0.00003 -0.00003 3.12457 D47 -0.62107 0.00000 0.00000 0.00006 0.00006 -0.62101 D48 -1.98932 0.00001 0.00000 0.00171 0.00171 -1.98761 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-6.668634D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5455 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4222 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3088 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5081 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3756 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2813 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0882 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5293 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9631 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7985 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.9389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7624 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6394 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.8422 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6687 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.7474 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.0908 -DE/DX = 0.0 ! ! A10 A(6,5,7) 111.4595 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.0698 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.0689 -DE/DX = 0.0 ! ! A13 A(5,7,8) 88.2625 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.8042 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.7597 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.8392 -DE/DX = 0.0 ! ! A17 A(8,7,19) 113.3521 -DE/DX = 0.0 ! ! A18 A(9,7,19) 117.2589 -DE/DX = 0.0 ! ! A19 A(7,8,17) 132.4055 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.5856 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.2442 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.9655 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.2892 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.6948 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.8588 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0586 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.9829 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.6151 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1957 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.1831 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.6764 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.4332 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.993 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.5997 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.6314 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.9422 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -54.8691 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.3665 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.1891 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 65.9996 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.7648 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 58.2633 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.548 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -59.3124 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 88.3724 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -162.4767 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -25.8624 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -144.8433 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -35.6924 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 100.9219 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -33.6473 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 75.5036 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -147.8822 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -75.9914 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 163.2003 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 47.1775 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) 14.3193 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -103.3376 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 125.1319 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -45.6951 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -161.3167 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 76.0867 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 51.5958 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -64.0259 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 173.3776 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -179.0411 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 65.3373 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -57.2593 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -177.7439 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 85.3637 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -41.3498 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) 12.7633 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.0926 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -178.1677 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -58.7209 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.4691 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.7294 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.7174 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.1603 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.5794 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.0262 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) -35.5849 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 23:30:01 2017.