Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343679/Gau-38570.inp" -scrdir="/scratch/7343679/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 38580. 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=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-16ooh-avtz-14-ts088.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 0.38471 1.70526 -1.1491 1 -0.62079 2.10955 -1.3005 1 1.0905 2.5429 -1.13504 1 0.62645 1.05203 -1.99128 6 0.44998 0.96462 0.17803 1 0.1363 1.60368 1.0135 6 -0.34175 -0.37049 0.31479 1 0.58692 -0.74346 1.21751 6 -1.74243 -0.36517 0.89339 1 -1.68664 0.13151 1.87016 1 -2.03046 -1.40614 1.08221 6 -2.81552 0.31476 0.02084 1 -2.87213 -0.14943 -0.96895 1 -3.79714 0.22035 0.4983 1 -2.61382 1.38359 -0.11153 8 1.81356 0.55194 0.40719 8 1.73169 -0.30097 1.55999 1 1.614 -0.88913 -0.77332 8 -0.31283 -1.2169 -0.76627 8 1.0122 -1.45273 -1.31951 Add virtual bond connecting atoms C7 and H8 Dist= 2.55D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.41D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5212 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5582 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.443 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3478 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5155 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3733 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2742 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0965 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5412 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0947 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0957 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4363 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.989 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4551 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.137 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5096 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8782 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9303 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4786 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.826 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6117 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.1597 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.5622 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.6693 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.402 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.7774 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.8922 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.0068 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 116.6344 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.464 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.0107 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.7946 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.6674 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.1258 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.7702 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 115.3996 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.8472 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.8594 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.4779 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.152 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.8208 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.7514 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1281 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.2953 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.5549 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.0883 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.3899 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 114.7311 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 104.5817 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -55.3078 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 68.8882 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -174.7286 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 63.3119 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -172.4922 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -56.1089 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -175.8683 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -51.6724 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 64.7109 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 151.5771 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -94.1842 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 40.7131 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -81.8123 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 32.4264 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 167.3236 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 32.1291 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 146.3678 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -78.735 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.5004 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 67.0878 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -45.5827 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -12.8644 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -134.1641 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 104.3956 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -54.3077 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -168.9666 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 68.3638 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 45.5406 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -69.1183 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 168.2121 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 167.6722 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 53.0133 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -69.6564 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 47.8614 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -48.9208 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -172.528 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -13.1565 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 57.4187 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 177.0281 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -63.697 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 178.6233 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -61.7673 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 57.5076 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -64.3375 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 55.2719 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 174.5468 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.0941 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -2.015 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 0.384709 1.705255 -1.149096 2 1 0 -0.620788 2.109552 -1.300503 3 1 0 1.090496 2.542895 -1.135036 4 1 0 0.626453 1.052028 -1.991282 5 6 0 0.449975 0.964618 0.178032 6 1 0 0.136295 1.603679 1.013498 7 6 0 -0.341752 -0.370494 0.314790 8 1 0 0.586923 -0.743456 1.217506 9 6 0 -1.742432 -0.365173 0.893392 10 1 0 -1.686636 0.131506 1.870159 11 1 0 -2.030458 -1.406138 1.082207 12 6 0 -2.815520 0.314756 0.020840 13 1 0 -2.872133 -0.149432 -0.968949 14 1 0 -3.797136 0.220345 0.498298 15 1 0 -2.613821 1.383589 -0.111534 16 8 0 1.813561 0.551943 0.407194 17 8 0 1.731687 -0.300966 1.559988 18 1 0 1.613999 -0.889133 -0.773320 19 8 0 -0.312831 -1.216900 -0.766270 20 8 0 1.012199 -1.452728 -1.319512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094260 0.000000 3 H 1.095433 1.773036 0.000000 4 H 1.092897 1.775146 1.780780 0.000000 5 C 1.521207 2.154872 2.150668 2.178235 0.000000 6 H 2.179183 2.486701 2.531566 3.094071 1.097633 7 C 2.641863 2.972820 3.555442 2.877318 1.558223 8 H 3.411434 3.992316 4.072854 3.677179 2.004190 9 C 3.603215 3.492209 4.538376 3.992671 2.662092 10 H 3.985355 3.886103 4.749574 4.594395 2.849996 11 H 4.526865 4.474880 5.500126 4.748483 3.548319 12 C 3.680177 3.127953 4.643018 4.054551 3.333240 13 H 3.752244 3.206476 4.793604 3.837809 3.686879 14 H 4.733571 4.110228 5.652518 5.143719 4.323710 15 H 3.189230 2.431635 4.014164 3.760686 3.105838 16 O 2.407028 3.356848 2.620150 2.722498 1.442977 17 O 3.630208 4.418953 3.970117 3.957733 2.270306 18 H 2.895377 3.776812 3.490517 2.495353 2.386716 19 O 3.028549 3.383124 4.030059 2.744256 2.496518 20 O 3.224227 3.918781 4.000646 2.621808 2.898671 6 7 8 9 10 6 H 0.000000 7 C 2.148041 0.000000 8 H 2.398693 1.347751 0.000000 9 C 2.724045 1.515491 2.382025 0.000000 10 H 2.494842 2.116575 2.522020 1.097213 0.000000 11 H 3.709250 2.124433 2.703357 1.096457 1.761656 12 C 3.370446 2.583699 3.758782 1.541158 2.174383 13 H 4.006761 2.845994 4.135035 2.188854 3.089476 14 H 4.201300 3.510334 4.546003 2.172726 2.518751 15 H 2.979476 2.901871 4.066378 2.197126 2.520812 16 O 2.070501 2.346232 1.959414 3.704400 3.816859 17 O 2.543934 2.419608 1.274196 3.538075 3.459504 18 H 3.404473 2.297375 2.244882 3.783925 4.350158 19 O 3.365257 1.373292 2.229142 2.350250 3.264398 20 O 3.943573 2.382301 2.668405 3.696987 4.468502 11 12 13 14 15 11 H 0.000000 12 C 2.168939 0.000000 13 H 2.548523 1.094695 0.000000 14 H 2.471345 1.095650 1.773465 0.000000 15 H 3.089969 1.095723 1.775398 1.767842 0.000000 16 O 4.366487 4.651228 4.933703 5.621226 4.534581 17 O 3.950116 4.839957 5.254869 5.653922 4.951278 18 H 4.122177 4.658399 4.550913 5.668186 4.845378 19 O 2.530399 3.037921 2.780394 3.975574 3.533522 20 O 3.876620 4.424023 4.112117 5.406784 4.759404 16 17 18 19 20 16 O 0.000000 17 O 1.436346 0.000000 18 H 1.873536 2.409174 0.000000 19 O 3.004558 3.229623 1.954522 0.000000 20 O 2.764489 3.183668 0.989004 1.455128 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 0.384709 1.705255 -1.149096 2 1 0 -0.620788 2.109552 -1.300503 3 1 0 1.090496 2.542895 -1.135036 4 1 0 0.626453 1.052028 -1.991282 5 6 0 0.449975 0.964618 0.178032 6 1 0 0.136295 1.603679 1.013498 7 6 0 -0.341752 -0.370494 0.314790 8 1 0 0.586923 -0.743456 1.217506 9 6 0 -1.742432 -0.365173 0.893392 10 1 0 -1.686636 0.131506 1.870159 11 1 0 -2.030458 -1.406138 1.082207 12 6 0 -2.815520 0.314756 0.020840 13 1 0 -2.872133 -0.149432 -0.968949 14 1 0 -3.797136 0.220345 0.498298 15 1 0 -2.613821 1.383589 -0.111534 16 8 0 1.813561 0.551943 0.407194 17 8 0 1.731687 -0.300966 1.559988 18 1 0 1.613999 -0.889133 -0.773320 19 8 0 -0.312831 -1.216900 -0.766270 20 8 0 1.012199 -1.452728 -1.319512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763587 1.2172513 1.1631319 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 516.4064425659 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 = 516.3937948269 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.59D-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) = -497.810510894 A.U. after 20 cycles NFock= 20 Conv=0.53D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 0.83589086D+02 **** Warning!!: The largest beta MO coefficient is 0.92902740D+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= 2.10D-01 1.00D-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= 1.37D-02 2.28D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.63D-04 2.90D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.12D-06 4.36D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-07 5.93D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-09 7.79D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.07D-11 6.77D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.63D-13 3.85D-08. 21 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.16D-14 9.06D-09. 9 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.38D-15 5.49D-09. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-14 7.41D-09. 8 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D-15 4.71D-09. 8 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 9.44D-15 5.60D-09. 8 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 8.13D-15 5.91D-09. 8 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 9.97D-15 5.69D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 9.42D-15 6.10D-09. 7 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-14 6.37D-09. 7 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 7.01D-15 5.61D-09. 6 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 5.36D-15 3.27D-09. 6 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-14 5.48D-09. 5 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-14 5.00D-09. 5 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-14 4.60D-09. 5 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-14 6.99D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 9.26D-15 4.73D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-14 4.81D-09. 4 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-14 7.47D-09. 4 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 5.79D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 5.76D-15 3.09D-09. 1 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-15 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 589 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 -- -19.36279 -19.33209 -19.32636 -19.31055 -10.38663 Alpha occ. eigenvalues -- -10.37717 -10.31982 -10.30310 -10.30053 -1.26236 Alpha occ. eigenvalues -- -1.23179 -1.05628 -0.99363 -0.90915 -0.86506 Alpha occ. eigenvalues -- -0.81017 -0.74327 -0.71238 -0.64274 -0.62334 Alpha occ. eigenvalues -- -0.60039 -0.57607 -0.55376 -0.54203 -0.53147 Alpha occ. eigenvalues -- -0.51594 -0.50719 -0.49839 -0.49613 -0.47825 Alpha occ. eigenvalues -- -0.46045 -0.45322 -0.44392 -0.42433 -0.39475 Alpha occ. eigenvalues -- -0.35556 -0.31380 Alpha virt. eigenvalues -- 0.02449 0.03232 0.03792 0.04238 0.05077 Alpha virt. eigenvalues -- 0.05552 0.05662 0.05906 0.06622 0.07110 Alpha virt. eigenvalues -- 0.07981 0.08350 0.09165 0.10435 0.10604 Alpha virt. eigenvalues -- 0.11245 0.11556 0.11833 0.11905 0.12152 Alpha virt. eigenvalues -- 0.12757 0.13381 0.13997 0.14516 0.14752 Alpha virt. eigenvalues -- 0.15261 0.15953 0.16098 0.16858 0.17339 Alpha virt. eigenvalues -- 0.18352 0.18540 0.19202 0.19432 0.20022 Alpha virt. eigenvalues -- 0.20619 0.21239 0.21440 0.22106 0.22992 Alpha virt. eigenvalues -- 0.23607 0.24009 0.24318 0.24902 0.25295 Alpha virt. eigenvalues -- 0.25476 0.26039 0.27024 0.27291 0.27465 Alpha virt. eigenvalues -- 0.28107 0.28395 0.29025 0.29732 0.29813 Alpha virt. eigenvalues -- 0.30640 0.31310 0.31569 0.31971 0.32936 Alpha virt. eigenvalues -- 0.33216 0.33766 0.34408 0.34525 0.34688 Alpha virt. eigenvalues -- 0.35268 0.35809 0.36555 0.37219 0.37309 Alpha virt. eigenvalues -- 0.37798 0.38178 0.38551 0.39326 0.40042 Alpha virt. eigenvalues -- 0.40916 0.41121 0.41683 0.41824 0.42703 Alpha virt. eigenvalues -- 0.42987 0.43216 0.43780 0.44405 0.45019 Alpha virt. eigenvalues -- 0.45484 0.46334 0.46764 0.46995 0.47154 Alpha virt. eigenvalues -- 0.47635 0.48253 0.48732 0.49709 0.50124 Alpha virt. eigenvalues -- 0.50788 0.51722 0.52132 0.52422 0.52891 Alpha virt. eigenvalues -- 0.53163 0.53867 0.54597 0.54782 0.55354 Alpha virt. eigenvalues -- 0.55896 0.56911 0.57461 0.57841 0.58244 Alpha virt. eigenvalues -- 0.58392 0.59398 0.60135 0.60783 0.61630 Alpha virt. eigenvalues -- 0.61992 0.62321 0.63099 0.64269 0.64821 Alpha virt. eigenvalues -- 0.65427 0.66306 0.66535 0.68403 0.68818 Alpha virt. eigenvalues -- 0.70186 0.70800 0.71326 0.72473 0.72948 Alpha virt. eigenvalues -- 0.74066 0.75083 0.75840 0.76415 0.76640 Alpha virt. eigenvalues -- 0.76724 0.77669 0.78315 0.79329 0.79734 Alpha virt. eigenvalues -- 0.80059 0.80423 0.80850 0.82543 0.83230 Alpha virt. eigenvalues -- 0.83265 0.84691 0.85243 0.85909 0.86230 Alpha virt. eigenvalues -- 0.86895 0.87461 0.88060 0.88497 0.89864 Alpha virt. eigenvalues -- 0.90036 0.90326 0.91021 0.91569 0.92373 Alpha virt. eigenvalues -- 0.92638 0.93121 0.93777 0.95002 0.95721 Alpha virt. eigenvalues -- 0.96058 0.96632 0.97657 0.98144 0.98955 Alpha virt. eigenvalues -- 0.99544 1.00219 1.00631 1.01483 1.02083 Alpha virt. eigenvalues -- 1.02290 1.02890 1.03761 1.04444 1.05312 Alpha virt. eigenvalues -- 1.05826 1.06349 1.07052 1.07893 1.09168 Alpha virt. eigenvalues -- 1.09322 1.10196 1.10563 1.11812 1.12360 Alpha virt. eigenvalues -- 1.12762 1.14144 1.14423 1.15101 1.15597 Alpha virt. eigenvalues -- 1.15889 1.16690 1.17093 1.18333 1.18787 Alpha virt. eigenvalues -- 1.19036 1.19722 1.20168 1.21789 1.22223 Alpha virt. eigenvalues -- 1.22571 1.23337 1.24922 1.26249 1.26740 Alpha virt. eigenvalues -- 1.27653 1.27856 1.29432 1.30283 1.31111 Alpha virt. eigenvalues -- 1.32082 1.32751 1.33396 1.33744 1.34660 Alpha virt. eigenvalues -- 1.36213 1.36578 1.37107 1.38351 1.38571 Alpha virt. eigenvalues -- 1.39635 1.39713 1.41709 1.41819 1.42805 Alpha virt. eigenvalues -- 1.44403 1.44542 1.45630 1.46331 1.47017 Alpha virt. eigenvalues -- 1.47291 1.48081 1.49158 1.50351 1.50872 Alpha virt. eigenvalues -- 1.51600 1.52556 1.53142 1.53510 1.54709 Alpha virt. eigenvalues -- 1.55673 1.55826 1.57110 1.57975 1.58266 Alpha virt. eigenvalues -- 1.58917 1.59364 1.59663 1.60927 1.61570 Alpha virt. eigenvalues -- 1.62210 1.63197 1.63928 1.64472 1.64768 Alpha virt. eigenvalues -- 1.66087 1.67239 1.67529 1.67927 1.68646 Alpha virt. eigenvalues -- 1.69100 1.69958 1.70446 1.71187 1.72026 Alpha virt. eigenvalues -- 1.72811 1.73807 1.74550 1.76467 1.77270 Alpha virt. eigenvalues -- 1.77856 1.79030 1.79308 1.80590 1.81118 Alpha virt. eigenvalues -- 1.81624 1.83566 1.84037 1.84894 1.85984 Alpha virt. eigenvalues -- 1.86784 1.87926 1.88510 1.89718 1.90535 Alpha virt. eigenvalues -- 1.91284 1.91922 1.93577 1.93958 1.94654 Alpha virt. eigenvalues -- 1.95797 1.96492 1.98171 1.99964 2.00794 Alpha virt. eigenvalues -- 2.02491 2.03022 2.05300 2.05749 2.06660 Alpha virt. eigenvalues -- 2.07060 2.08624 2.10452 2.10745 2.11005 Alpha virt. eigenvalues -- 2.11382 2.12315 2.14423 2.15100 2.16391 Alpha virt. eigenvalues -- 2.17694 2.17849 2.18651 2.19964 2.21040 Alpha virt. eigenvalues -- 2.22187 2.24389 2.24893 2.26509 2.27451 Alpha virt. eigenvalues -- 2.27928 2.28842 2.28991 2.30441 2.32477 Alpha virt. eigenvalues -- 2.32958 2.34018 2.35177 2.36773 2.38082 Alpha virt. eigenvalues -- 2.39834 2.41103 2.42090 2.42880 2.44917 Alpha virt. eigenvalues -- 2.47605 2.48272 2.50154 2.51732 2.53521 Alpha virt. eigenvalues -- 2.54227 2.55893 2.57975 2.59096 2.59879 Alpha virt. eigenvalues -- 2.61645 2.63015 2.65935 2.67689 2.67737 Alpha virt. eigenvalues -- 2.69421 2.70891 2.72583 2.74471 2.76282 Alpha virt. eigenvalues -- 2.79106 2.79767 2.82281 2.83531 2.85022 Alpha virt. eigenvalues -- 2.85223 2.88985 2.89960 2.92091 2.95205 Alpha virt. eigenvalues -- 2.96593 2.98235 2.98954 3.00714 3.02015 Alpha virt. eigenvalues -- 3.04150 3.06333 3.09361 3.11418 3.13697 Alpha virt. eigenvalues -- 3.14035 3.15946 3.17526 3.19140 3.20878 Alpha virt. eigenvalues -- 3.22516 3.23539 3.23690 3.25832 3.28839 Alpha virt. eigenvalues -- 3.29545 3.30776 3.31119 3.32751 3.34791 Alpha virt. eigenvalues -- 3.35174 3.37721 3.39682 3.41117 3.42043 Alpha virt. eigenvalues -- 3.42642 3.44642 3.45405 3.47396 3.47967 Alpha virt. eigenvalues -- 3.48625 3.50012 3.52206 3.52730 3.54257 Alpha virt. eigenvalues -- 3.55136 3.56272 3.58006 3.58929 3.60901 Alpha virt. eigenvalues -- 3.62879 3.63846 3.65440 3.66042 3.67248 Alpha virt. eigenvalues -- 3.68913 3.69463 3.70604 3.71582 3.72130 Alpha virt. eigenvalues -- 3.73879 3.75806 3.77006 3.77449 3.79137 Alpha virt. eigenvalues -- 3.79961 3.80739 3.82717 3.85015 3.85582 Alpha virt. eigenvalues -- 3.85985 3.87509 3.89463 3.89690 3.92224 Alpha virt. eigenvalues -- 3.94216 3.94921 3.95877 3.98978 3.99681 Alpha virt. eigenvalues -- 4.00806 4.01939 4.02437 4.04337 4.04884 Alpha virt. eigenvalues -- 4.06989 4.07844 4.09793 4.10085 4.12790 Alpha virt. eigenvalues -- 4.13647 4.15311 4.16036 4.18315 4.20117 Alpha virt. eigenvalues -- 4.20674 4.21956 4.25123 4.25816 4.25997 Alpha virt. eigenvalues -- 4.27851 4.28769 4.29945 4.30920 4.32405 Alpha virt. eigenvalues -- 4.34503 4.37462 4.37978 4.40031 4.40607 Alpha virt. eigenvalues -- 4.41695 4.43759 4.44638 4.45746 4.46463 Alpha virt. eigenvalues -- 4.50880 4.51845 4.54005 4.54355 4.56335 Alpha virt. eigenvalues -- 4.57750 4.59799 4.60732 4.61459 4.62900 Alpha virt. eigenvalues -- 4.64524 4.66177 4.67600 4.68604 4.69653 Alpha virt. eigenvalues -- 4.71351 4.72834 4.74648 4.76935 4.79243 Alpha virt. eigenvalues -- 4.79776 4.81446 4.83546 4.86457 4.87009 Alpha virt. eigenvalues -- 4.88061 4.88152 4.91951 4.93508 4.94501 Alpha virt. eigenvalues -- 4.96501 4.97611 4.98410 5.00561 5.01590 Alpha virt. eigenvalues -- 5.03293 5.05364 5.05902 5.06332 5.09043 Alpha virt. eigenvalues -- 5.09546 5.11501 5.13432 5.15036 5.17382 Alpha virt. eigenvalues -- 5.17584 5.20304 5.21099 5.22023 5.25513 Alpha virt. eigenvalues -- 5.27245 5.28643 5.29077 5.31895 5.33086 Alpha virt. eigenvalues -- 5.34043 5.35677 5.37719 5.41220 5.43531 Alpha virt. eigenvalues -- 5.45180 5.46592 5.50226 5.53532 5.56681 Alpha virt. eigenvalues -- 5.58881 5.59869 5.61214 5.63764 5.72543 Alpha virt. eigenvalues -- 5.73324 5.78429 5.81889 5.86862 5.88732 Alpha virt. eigenvalues -- 5.89407 5.90802 5.93661 5.94438 5.97113 Alpha virt. eigenvalues -- 6.00452 6.02455 6.02892 6.08273 6.12099 Alpha virt. eigenvalues -- 6.17967 6.21467 6.23835 6.27879 6.32240 Alpha virt. eigenvalues -- 6.38022 6.44639 6.47049 6.49170 6.52113 Alpha virt. eigenvalues -- 6.55383 6.57417 6.59248 6.60494 6.60686 Alpha virt. eigenvalues -- 6.63453 6.64534 6.65757 6.66837 6.69803 Alpha virt. eigenvalues -- 6.70934 6.73778 6.76840 6.77994 6.85450 Alpha virt. eigenvalues -- 6.87086 6.89674 6.91572 6.92321 6.93607 Alpha virt. eigenvalues -- 6.95756 7.00698 7.02649 7.05118 7.05782 Alpha virt. eigenvalues -- 7.08313 7.09882 7.12455 7.16244 7.24744 Alpha virt. eigenvalues -- 7.26272 7.28012 7.37198 7.40101 7.43634 Alpha virt. eigenvalues -- 7.45617 7.51088 7.57015 7.57764 7.65313 Alpha virt. eigenvalues -- 7.85981 7.93889 7.97402 8.13224 8.37968 Alpha virt. eigenvalues -- 8.45969 14.17449 15.17834 15.19279 15.50070 Alpha virt. eigenvalues -- 16.79796 17.26197 17.81700 18.07993 19.13823 Beta occ. eigenvalues -- -19.35825 -19.33145 -19.32566 -19.30058 -10.38064 Beta occ. eigenvalues -- -10.37672 -10.32009 -10.30299 -10.29998 -1.25462 Beta occ. eigenvalues -- -1.22224 -1.04993 -0.97628 -0.90288 -0.86048 Beta occ. eigenvalues -- -0.80104 -0.74066 -0.70855 -0.62671 -0.61485 Beta occ. eigenvalues -- -0.58557 -0.57069 -0.55092 -0.53660 -0.52007 Beta occ. eigenvalues -- -0.51158 -0.50029 -0.49335 -0.48980 -0.47437 Beta occ. eigenvalues -- -0.45323 -0.44774 -0.42963 -0.41549 -0.36669 Beta occ. eigenvalues -- -0.34205 Beta virt. eigenvalues -- -0.06404 0.02511 0.03292 0.03840 0.04298 Beta virt. eigenvalues -- 0.05232 0.05655 0.05720 0.05937 0.06816 Beta virt. eigenvalues -- 0.07260 0.08046 0.08463 0.09420 0.10582 Beta virt. eigenvalues -- 0.10677 0.11320 0.11660 0.11941 0.12035 Beta virt. eigenvalues -- 0.12406 0.12849 0.13417 0.14046 0.14588 Beta virt. eigenvalues -- 0.14795 0.15292 0.16037 0.16322 0.16915 Beta virt. eigenvalues -- 0.17435 0.18449 0.18758 0.19343 0.19499 Beta virt. eigenvalues -- 0.20200 0.20756 0.21393 0.21769 0.22396 Beta virt. eigenvalues -- 0.23191 0.23742 0.24243 0.24627 0.25127 Beta virt. eigenvalues -- 0.25478 0.25589 0.26107 0.27121 0.27463 Beta virt. eigenvalues -- 0.27562 0.28206 0.28815 0.29366 0.29833 Beta virt. eigenvalues -- 0.29865 0.30776 0.31668 0.31696 0.32198 Beta virt. eigenvalues -- 0.33053 0.33345 0.33897 0.34477 0.34569 Beta virt. eigenvalues -- 0.34776 0.35316 0.36056 0.36778 0.37378 Beta virt. eigenvalues -- 0.37447 0.38035 0.38252 0.38624 0.39600 Beta virt. eigenvalues -- 0.40135 0.41021 0.41283 0.41778 0.41861 Beta virt. eigenvalues -- 0.42927 0.43031 0.43307 0.43900 0.44607 Beta virt. eigenvalues -- 0.45070 0.45557 0.46394 0.46828 0.47189 Beta virt. eigenvalues -- 0.47216 0.47767 0.48458 0.48848 0.49830 Beta virt. eigenvalues -- 0.50239 0.50889 0.51799 0.52241 0.52564 Beta virt. eigenvalues -- 0.52956 0.53441 0.53941 0.54657 0.54856 Beta virt. eigenvalues -- 0.55406 0.55992 0.57063 0.57530 0.57996 Beta virt. eigenvalues -- 0.58345 0.58486 0.59526 0.60180 0.60865 Beta virt. eigenvalues -- 0.61812 0.62060 0.62383 0.63168 0.64340 Beta virt. eigenvalues -- 0.64937 0.65511 0.66360 0.66615 0.68520 Beta virt. eigenvalues -- 0.68898 0.70257 0.70865 0.71509 0.72555 Beta virt. eigenvalues -- 0.73016 0.74300 0.75184 0.75957 0.76487 Beta virt. eigenvalues -- 0.76741 0.76859 0.77789 0.78385 0.79396 Beta virt. eigenvalues -- 0.79798 0.80152 0.80608 0.80920 0.82605 Beta virt. eigenvalues -- 0.83283 0.83462 0.84777 0.85297 0.85981 Beta virt. eigenvalues -- 0.86313 0.87009 0.87513 0.88172 0.88591 Beta virt. eigenvalues -- 0.89956 0.90122 0.90443 0.91082 0.91696 Beta virt. eigenvalues -- 0.92431 0.92788 0.93229 0.93853 0.95145 Beta virt. eigenvalues -- 0.95812 0.96120 0.96791 0.97735 0.98190 Beta virt. eigenvalues -- 0.99023 0.99603 1.00390 1.00681 1.01573 Beta virt. eigenvalues -- 1.02181 1.02534 1.03179 1.03835 1.04521 Beta virt. eigenvalues -- 1.05375 1.05900 1.06436 1.07096 1.07963 Beta virt. eigenvalues -- 1.09237 1.09390 1.10274 1.10629 1.11875 Beta virt. eigenvalues -- 1.12517 1.12827 1.14197 1.14568 1.15229 Beta virt. eigenvalues -- 1.15654 1.15977 1.16798 1.17199 1.18450 Beta virt. eigenvalues -- 1.18908 1.19136 1.19808 1.20210 1.21910 Beta virt. eigenvalues -- 1.22275 1.22640 1.23520 1.24997 1.26296 Beta virt. eigenvalues -- 1.26868 1.27782 1.27900 1.29575 1.30402 Beta virt. eigenvalues -- 1.31198 1.32159 1.32810 1.33492 1.33810 Beta virt. eigenvalues -- 1.34720 1.36419 1.36714 1.37166 1.38397 Beta virt. eigenvalues -- 1.38695 1.39739 1.39819 1.41801 1.41884 Beta virt. eigenvalues -- 1.42911 1.44479 1.44652 1.45739 1.46399 Beta virt. eigenvalues -- 1.47109 1.47403 1.48209 1.49291 1.50496 Beta virt. eigenvalues -- 1.51079 1.51730 1.52674 1.53236 1.53631 Beta virt. eigenvalues -- 1.54853 1.55746 1.55944 1.57215 1.58034 Beta virt. eigenvalues -- 1.58347 1.59081 1.59510 1.59836 1.61121 Beta virt. eigenvalues -- 1.61641 1.62349 1.63286 1.64039 1.64542 Beta virt. eigenvalues -- 1.64888 1.66235 1.67402 1.67754 1.68067 Beta virt. eigenvalues -- 1.68785 1.69237 1.70142 1.70573 1.71287 Beta virt. eigenvalues -- 1.72207 1.72971 1.73998 1.74695 1.76693 Beta virt. eigenvalues -- 1.77332 1.78128 1.79128 1.79476 1.80708 Beta virt. eigenvalues -- 1.81321 1.81791 1.83663 1.84159 1.85007 Beta virt. eigenvalues -- 1.86178 1.86989 1.88099 1.88709 1.89821 Beta virt. eigenvalues -- 1.90716 1.91575 1.92149 1.93720 1.94078 Beta virt. eigenvalues -- 1.94823 1.95894 1.96744 1.98337 2.00132 Beta virt. eigenvalues -- 2.01055 2.02775 2.03120 2.05509 2.05907 Beta virt. eigenvalues -- 2.06967 2.07166 2.08833 2.10546 2.10959 Beta virt. eigenvalues -- 2.11138 2.11542 2.12571 2.14554 2.15251 Beta virt. eigenvalues -- 2.16543 2.17856 2.18094 2.18938 2.20195 Beta virt. eigenvalues -- 2.21152 2.22352 2.24579 2.25004 2.26779 Beta virt. eigenvalues -- 2.27688 2.28120 2.29086 2.29239 2.30758 Beta virt. eigenvalues -- 2.32715 2.33142 2.34183 2.35445 2.37023 Beta virt. eigenvalues -- 2.38478 2.40005 2.41377 2.42419 2.43210 Beta virt. eigenvalues -- 2.45199 2.47890 2.48483 2.50508 2.52078 Beta virt. eigenvalues -- 2.53733 2.54647 2.56157 2.58222 2.59417 Beta virt. eigenvalues -- 2.60124 2.61886 2.63299 2.66273 2.67891 Beta virt. eigenvalues -- 2.67955 2.69711 2.71223 2.72794 2.74666 Beta virt. eigenvalues -- 2.76641 2.79324 2.80045 2.82592 2.83784 Beta virt. eigenvalues -- 2.85250 2.85521 2.89191 2.90280 2.92503 Beta virt. eigenvalues -- 2.95561 2.96846 2.98744 2.99208 3.00967 Beta virt. eigenvalues -- 3.02435 3.04416 3.06563 3.09688 3.11782 Beta virt. eigenvalues -- 3.13878 3.14399 3.16304 3.17746 3.19479 Beta virt. eigenvalues -- 3.21068 3.22704 3.23740 3.23937 3.26087 Beta virt. eigenvalues -- 3.29127 3.29760 3.31082 3.31380 3.33141 Beta virt. eigenvalues -- 3.35120 3.35364 3.38313 3.39957 3.41377 Beta virt. eigenvalues -- 3.42279 3.42800 3.45034 3.45582 3.47616 Beta virt. eigenvalues -- 3.48243 3.48810 3.50258 3.52414 3.52939 Beta virt. eigenvalues -- 3.54420 3.55473 3.56462 3.58220 3.59134 Beta virt. eigenvalues -- 3.61166 3.63127 3.64099 3.65838 3.66209 Beta virt. eigenvalues -- 3.67467 3.69143 3.69616 3.70731 3.71812 Beta virt. eigenvalues -- 3.72311 3.74021 3.76247 3.77379 3.77639 Beta virt. eigenvalues -- 3.79331 3.80210 3.81027 3.82956 3.85357 Beta virt. eigenvalues -- 3.85856 3.86256 3.87861 3.89765 3.90022 Beta virt. eigenvalues -- 3.92423 3.94521 3.95186 3.96168 3.99803 Beta virt. eigenvalues -- 3.99840 4.01116 4.02054 4.03023 4.04623 Beta virt. eigenvalues -- 4.05105 4.07194 4.08090 4.09956 4.10350 Beta virt. eigenvalues -- 4.13145 4.13852 4.15622 4.16218 4.18516 Beta virt. eigenvalues -- 4.20362 4.20837 4.22276 4.25389 4.26116 Beta virt. eigenvalues -- 4.26295 4.28195 4.29092 4.30259 4.31176 Beta virt. eigenvalues -- 4.32667 4.35026 4.37890 4.38438 4.40317 Beta virt. eigenvalues -- 4.41030 4.41994 4.44147 4.44812 4.46077 Beta virt. eigenvalues -- 4.46788 4.51215 4.52133 4.54364 4.54521 Beta virt. eigenvalues -- 4.56490 4.58076 4.59976 4.60892 4.61569 Beta virt. eigenvalues -- 4.63215 4.64736 4.66306 4.67734 4.68794 Beta virt. eigenvalues -- 4.69855 4.71618 4.73082 4.74951 4.77094 Beta virt. eigenvalues -- 4.79450 4.80009 4.81648 4.83718 4.86650 Beta virt. eigenvalues -- 4.87193 4.88203 4.88312 4.92136 4.93822 Beta virt. eigenvalues -- 4.94722 4.96636 4.97800 4.98554 5.00735 Beta virt. eigenvalues -- 5.01796 5.03433 5.05542 5.06005 5.06462 Beta virt. eigenvalues -- 5.09149 5.09671 5.11681 5.13719 5.15147 Beta virt. eigenvalues -- 5.17525 5.17768 5.20482 5.21403 5.22203 Beta virt. eigenvalues -- 5.25668 5.27418 5.28786 5.29310 5.31995 Beta virt. eigenvalues -- 5.33318 5.34188 5.35950 5.37957 5.41403 Beta virt. eigenvalues -- 5.43700 5.45288 5.46701 5.50334 5.53647 Beta virt. eigenvalues -- 5.57048 5.59033 5.60085 5.61552 5.64143 Beta virt. eigenvalues -- 5.72733 5.73602 5.78654 5.82075 5.87243 Beta virt. eigenvalues -- 5.89017 5.89713 5.91169 5.93789 5.94551 Beta virt. eigenvalues -- 5.97220 6.00611 6.02611 6.03276 6.08504 Beta virt. eigenvalues -- 6.12327 6.19050 6.21814 6.24278 6.28607 Beta virt. eigenvalues -- 6.32705 6.38498 6.44887 6.47132 6.50021 Beta virt. eigenvalues -- 6.52487 6.55537 6.57620 6.59454 6.60851 Beta virt. eigenvalues -- 6.61337 6.64777 6.65259 6.66461 6.67281 Beta virt. eigenvalues -- 6.70621 6.71212 6.74794 6.77382 6.78918 Beta virt. eigenvalues -- 6.86336 6.87632 6.90107 6.92110 6.93205 Beta virt. eigenvalues -- 6.94504 6.96351 7.01574 7.03416 7.05864 Beta virt. eigenvalues -- 7.06686 7.09908 7.10565 7.13853 7.17134 Beta virt. eigenvalues -- 7.25904 7.27426 7.29180 7.37596 7.40639 Beta virt. eigenvalues -- 7.44413 7.46833 7.52291 7.57385 7.58344 Beta virt. eigenvalues -- 7.66622 7.86821 7.95455 7.97943 8.13515 Beta virt. eigenvalues -- 8.38448 8.46251 14.18687 15.18333 15.19454 Beta virt. eigenvalues -- 15.50290 16.80076 17.26386 17.81985 18.08090 Beta virt. eigenvalues -- 19.14114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.074128 0.333125 0.458858 0.414263 -0.216132 -0.070747 2 H 0.333125 0.363006 -0.008987 -0.028586 0.034666 -0.014347 3 H 0.458858 -0.008987 0.392431 0.003468 -0.029255 -0.019835 4 H 0.414263 -0.028586 0.003468 0.428944 -0.072097 0.013392 5 C -0.216132 0.034666 -0.029255 -0.072097 5.813018 0.350875 6 H -0.070747 -0.014347 -0.019835 0.013392 0.350875 0.700142 7 C -0.040758 0.013358 -0.003216 -0.060548 -0.046946 -0.208541 8 H 0.031451 -0.000198 -0.000822 0.005047 -0.025796 -0.039774 9 C -0.047624 -0.003776 0.002816 -0.003705 -0.091101 0.016569 10 H -0.001126 0.001141 -0.000184 0.000935 -0.021782 -0.007492 11 H 0.001940 -0.000840 0.000894 -0.001110 0.026313 0.009878 12 C -0.003344 0.008288 -0.000541 0.000570 -0.040741 -0.001243 13 H 0.002685 0.000496 0.000486 -0.001206 0.004225 -0.001130 14 H 0.002116 0.001045 -0.000235 0.000660 -0.012311 -0.001136 15 H -0.013085 -0.004510 -0.000164 -0.001641 0.011351 0.003549 16 O 0.049912 -0.001877 0.009580 0.004078 -0.143837 -0.143795 17 O -0.015064 -0.000856 -0.000170 -0.000450 -0.021975 -0.000196 18 H 0.003277 0.001089 0.000823 -0.015409 -0.019687 -0.000133 19 O 0.065573 -0.001462 -0.000147 0.032752 -0.012193 0.019935 20 O -0.011430 0.000707 0.001326 -0.016543 -0.009278 -0.002753 7 8 9 10 11 12 1 C -0.040758 0.031451 -0.047624 -0.001126 0.001940 -0.003344 2 H 0.013358 -0.000198 -0.003776 0.001141 -0.000840 0.008288 3 H -0.003216 -0.000822 0.002816 -0.000184 0.000894 -0.000541 4 H -0.060548 0.005047 -0.003705 0.000935 -0.001110 0.000570 5 C -0.046946 -0.025796 -0.091101 -0.021782 0.026313 -0.040741 6 H -0.208541 -0.039774 0.016569 -0.007492 0.009878 -0.001243 7 C 6.879132 0.263791 -0.671906 -0.091620 -0.218100 0.047992 8 H 0.263791 0.656493 -0.230721 -0.023597 -0.059929 0.007490 9 C -0.671906 -0.230721 6.323388 0.493715 0.548419 -0.007380 10 H -0.091620 -0.023597 0.493715 0.475229 0.003020 -0.045737 11 H -0.218100 -0.059929 0.548419 0.003020 0.537209 -0.091351 12 C 0.047992 0.007490 -0.007380 -0.045737 -0.091351 5.895784 13 H -0.000265 0.001245 0.017855 -0.000293 0.003908 0.354959 14 H 0.012780 0.001887 -0.067827 -0.012166 -0.021419 0.499808 15 H -0.009353 0.000961 0.028557 -0.009186 0.005076 0.308676 16 O 0.092546 0.002905 -0.011443 0.004988 -0.004944 0.000411 17 O -0.164178 0.048311 0.036451 -0.000415 0.002683 -0.001709 18 H -0.009135 -0.026752 0.031683 0.001162 0.002146 0.000751 19 O -0.441333 -0.029335 0.090530 -0.005747 0.018493 0.013495 20 O -0.115572 0.043621 -0.005523 0.003055 -0.003062 -0.006561 13 14 15 16 17 18 1 C 0.002685 0.002116 -0.013085 0.049912 -0.015064 0.003277 2 H 0.000496 0.001045 -0.004510 -0.001877 -0.000856 0.001089 3 H 0.000486 -0.000235 -0.000164 0.009580 -0.000170 0.000823 4 H -0.001206 0.000660 -0.001641 0.004078 -0.000450 -0.015409 5 C 0.004225 -0.012311 0.011351 -0.143837 -0.021975 -0.019687 6 H -0.001130 -0.001136 0.003549 -0.143795 -0.000196 -0.000133 7 C -0.000265 0.012780 -0.009353 0.092546 -0.164178 -0.009135 8 H 0.001245 0.001887 0.000961 0.002905 0.048311 -0.026752 9 C 0.017855 -0.067827 0.028557 -0.011443 0.036451 0.031683 10 H -0.000293 -0.012166 -0.009186 0.004988 -0.000415 0.001162 11 H 0.003908 -0.021419 0.005076 -0.004944 0.002683 0.002146 12 C 0.354959 0.499808 0.308676 0.000411 -0.001709 0.000751 13 H 0.345873 -0.009542 0.009913 -0.000494 -0.000649 -0.000711 14 H -0.009542 0.415368 -0.017077 0.000219 0.000020 0.000145 15 H 0.009913 -0.017077 0.373468 -0.001130 -0.000003 -0.000524 16 O -0.000494 0.000219 -0.001130 8.822208 -0.166900 0.001323 17 O -0.000649 0.000020 -0.000003 -0.166900 8.794593 0.013826 18 H -0.000711 0.000145 -0.000524 0.001323 0.013826 0.561133 19 O 0.008911 -0.001899 -0.000337 0.019841 0.014709 0.029920 20 O 0.000046 -0.000542 -0.000686 -0.031677 0.004234 0.091400 19 20 1 C 0.065573 -0.011430 2 H -0.001462 0.000707 3 H -0.000147 0.001326 4 H 0.032752 -0.016543 5 C -0.012193 -0.009278 6 H 0.019935 -0.002753 7 C -0.441333 -0.115572 8 H -0.029335 0.043621 9 C 0.090530 -0.005523 10 H -0.005747 0.003055 11 H 0.018493 -0.003062 12 C 0.013495 -0.006561 13 H 0.008911 0.000046 14 H -0.001899 -0.000542 15 H -0.000337 -0.000686 16 O 0.019841 -0.031677 17 O 0.014709 0.004234 18 H 0.029920 0.091400 19 O 8.941426 -0.230595 20 O -0.230595 8.770640 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017909 -0.006818 0.010075 -0.007249 -0.000056 -0.001436 2 H -0.006818 0.007339 -0.003533 0.002190 0.006815 -0.003198 3 H 0.010075 -0.003533 0.004825 -0.000726 -0.008387 0.000634 4 H -0.007249 0.002190 -0.000726 -0.005775 0.007588 -0.000168 5 C -0.000056 0.006815 -0.008387 0.007588 0.030475 -0.013082 6 H -0.001436 -0.003198 0.000634 -0.000168 -0.013082 0.015126 7 C -0.008296 -0.000633 -0.000848 0.005583 0.016147 -0.025447 8 H -0.002917 -0.000486 0.000320 -0.000562 0.008048 -0.003350 9 C -0.001059 -0.003391 0.000508 -0.001336 0.017068 0.014868 10 H -0.000718 0.000398 -0.000113 -0.000169 0.001342 -0.001198 11 H 0.000801 -0.000277 0.000088 -0.000092 -0.000022 0.001127 12 C 0.000123 -0.000165 0.000075 -0.000228 0.000113 -0.001106 13 H -0.000021 0.000328 -0.000029 -0.000007 -0.000061 -0.000397 14 H -0.000052 -0.000164 0.000005 0.000003 0.000040 0.000126 15 H 0.000256 0.000258 0.000043 0.000049 -0.000465 0.000171 16 O 0.002083 -0.000210 0.001184 -0.000626 -0.003039 -0.001697 17 O 0.003613 -0.000795 -0.000051 0.000762 -0.002729 0.014484 18 H 0.001432 -0.000699 0.000362 -0.000046 -0.002146 0.000816 19 O -0.000552 0.003033 -0.000759 -0.000914 -0.000400 0.001244 20 O 0.001940 -0.001212 0.000582 -0.000697 -0.002452 0.000919 7 8 9 10 11 12 1 C -0.008296 -0.002917 -0.001059 -0.000718 0.000801 0.000123 2 H -0.000633 -0.000486 -0.003391 0.000398 -0.000277 -0.000165 3 H -0.000848 0.000320 0.000508 -0.000113 0.000088 0.000075 4 H 0.005583 -0.000562 -0.001336 -0.000169 -0.000092 -0.000228 5 C 0.016147 0.008048 0.017068 0.001342 -0.000022 0.000113 6 H -0.025447 -0.003350 0.014868 -0.001198 0.001127 -0.001106 7 C 0.968581 0.040282 -0.224868 0.013195 -0.069147 0.014625 8 H 0.040282 -0.073268 0.002256 0.000906 0.003170 -0.002785 9 C -0.224868 0.002256 0.093492 -0.013370 0.035203 -0.014133 10 H 0.013195 0.000906 -0.013370 0.001143 -0.004031 0.001101 11 H -0.069147 0.003170 0.035203 -0.004031 0.025601 -0.001219 12 C 0.014625 -0.002785 -0.014133 0.001101 -0.001219 0.036618 13 H 0.002370 -0.000293 -0.001972 0.000619 -0.000861 -0.000746 14 H -0.000236 -0.000060 0.001154 0.000412 -0.000291 0.001251 15 H -0.001431 -0.000262 0.001028 -0.000086 0.000358 -0.000580 16 O 0.010575 -0.000166 -0.004257 0.000265 -0.000668 0.000394 17 O -0.131419 -0.050900 0.026527 -0.000465 0.004095 -0.001004 18 H -0.009741 0.001381 0.003522 -0.000236 0.000494 -0.000018 19 O -0.112536 -0.004219 0.021588 -0.000189 0.008658 0.001491 20 O -0.008173 0.000434 0.005911 -0.000300 0.000628 0.000033 13 14 15 16 17 18 1 C -0.000021 -0.000052 0.000256 0.002083 0.003613 0.001432 2 H 0.000328 -0.000164 0.000258 -0.000210 -0.000795 -0.000699 3 H -0.000029 0.000005 0.000043 0.001184 -0.000051 0.000362 4 H -0.000007 0.000003 0.000049 -0.000626 0.000762 -0.000046 5 C -0.000061 0.000040 -0.000465 -0.003039 -0.002729 -0.002146 6 H -0.000397 0.000126 0.000171 -0.001697 0.014484 0.000816 7 C 0.002370 -0.000236 -0.001431 0.010575 -0.131419 -0.009741 8 H -0.000293 -0.000060 -0.000262 -0.000166 -0.050900 0.001381 9 C -0.001972 0.001154 0.001028 -0.004257 0.026527 0.003522 10 H 0.000619 0.000412 -0.000086 0.000265 -0.000465 -0.000236 11 H -0.000861 -0.000291 0.000358 -0.000668 0.004095 0.000494 12 C -0.000746 0.001251 -0.000580 0.000394 -0.001004 -0.000018 13 H -0.000185 -0.000751 0.000468 0.000104 -0.000393 -0.000053 14 H -0.000751 -0.000625 -0.000053 -0.000018 0.000112 0.000019 15 H 0.000468 -0.000053 0.000846 0.000039 0.000172 0.000043 16 O 0.000104 -0.000018 0.000039 0.024967 -0.020131 -0.000269 17 O -0.000393 0.000112 0.000172 -0.020131 0.515294 0.002990 18 H -0.000053 0.000019 0.000043 -0.000269 0.002990 -0.000799 19 O 0.000125 -0.000074 0.000297 -0.000998 0.013847 -0.002645 20 O -0.000041 0.000036 0.000040 -0.001779 0.001194 0.003932 19 20 1 C -0.000552 0.001940 2 H 0.003033 -0.001212 3 H -0.000759 0.000582 4 H -0.000914 -0.000697 5 C -0.000400 -0.002452 6 H 0.001244 0.000919 7 C -0.112536 -0.008173 8 H -0.004219 0.000434 9 C 0.021588 0.005911 10 H -0.000189 -0.000300 11 H 0.008658 0.000628 12 C 0.001491 0.000033 13 H 0.000125 -0.000041 14 H -0.000074 0.000036 15 H 0.000297 0.000040 16 O -0.000998 -0.001779 17 O 0.013847 0.001194 18 H -0.002645 0.003932 19 O 0.235607 -0.016015 20 O -0.016015 0.035197 Mulliken charges and spin densities: 1 2 1 C -1.018018 0.009056 2 H 0.308518 -0.001220 3 H 0.192872 0.004255 4 H 0.297186 -0.002421 5 C 0.522683 0.054795 6 H 0.396781 -0.001566 7 C 0.771873 0.478583 8 H 0.373721 -0.082471 9 C -0.448978 -0.041262 10 H 0.236099 -0.001495 11 H 0.240777 0.003615 12 C -0.939615 0.033839 13 H 0.263689 -0.001794 14 H 0.210109 0.000833 15 H 0.316146 0.001191 16 O -0.501914 0.005751 17 O -0.542261 0.375204 18 H 0.333673 -0.001660 19 O -0.532537 0.146590 20 O -0.480805 0.020176 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.219442 0.009671 5 C 0.919464 0.053229 7 C 0.771873 0.478583 9 C 0.027898 -0.039142 12 C -0.149671 0.034069 16 O -0.501914 0.005751 17 O -0.168539 0.292733 19 O -0.532537 0.146590 20 O -0.147132 0.018515 APT charges: 1 1 C -2.128267 2 H 0.578297 3 H 0.769837 4 H 0.448912 5 C 0.209453 6 H 0.745327 7 C 0.115737 8 H 0.558609 9 C -1.053478 10 H 0.583716 11 H 0.663564 12 C -2.111102 13 H 0.467808 14 H 0.969524 15 H 0.479490 16 O -0.242148 17 O -0.609009 18 H 0.538504 19 O -0.192640 20 O -0.792132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.331221 5 C 0.954780 7 C 0.115737 9 C 0.193801 12 C -0.194280 16 O -0.242148 17 O -0.050400 19 O -0.192640 20 O -0.253628 Electronic spatial extent (au): = 1251.9428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2938 Y= 2.2642 Z= 0.0310 Tot= 3.9971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5615 YY= -55.3543 ZZ= -58.1873 XY= 0.7239 XZ= -5.0359 YZ= -3.1601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1395 YY= 1.3468 ZZ= -1.4863 XY= 0.7239 XZ= -5.0359 YZ= -3.1601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2784 YYY= 2.2192 ZZZ= -2.4448 XYY= 3.1056 XXY= -5.0154 XXZ= -7.2112 XZZ= -3.1331 YZZ= 1.6017 YYZ= 3.5063 XYZ= -0.3671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.1348 YYYY= -396.9700 ZZZZ= -365.2561 XXXY= -2.1597 XXXZ= -20.3881 YYYX= 8.8148 YYYZ= -1.5356 ZZZX= -3.0401 ZZZY= 4.6557 XXYY= -204.1813 XXZZ= -204.5708 YYZZ= -127.4048 XXYZ= 3.2138 YYXZ= 1.8420 ZZXY= 3.8882 N-N= 5.163937948269D+02 E-N=-2.198880060102D+03 KE= 4.946165195260D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.318 0.640 88.575 3.998 1.664 98.636 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00354 3.98455 1.42179 1.32910 2 H(1) 0.00013 0.58285 0.20798 0.19442 3 H(1) 0.00226 10.08001 3.59680 3.36233 4 H(1) -0.00021 -0.95737 -0.34161 -0.31934 5 C(13) -0.01295 -14.55883 -5.19495 -4.85630 6 H(1) 0.00062 2.78172 0.99259 0.92788 7 C(13) 0.04950 55.64213 19.85449 18.56022 8 H(1) -0.01009 -45.09613 -16.09142 -15.04245 9 C(13) -0.00891 -10.01280 -3.57282 -3.33991 10 H(1) 0.00196 8.75779 3.12500 2.92128 11 H(1) 0.00329 14.71652 5.25122 4.90890 12 C(13) 0.01946 21.87876 7.80689 7.29797 13 H(1) -0.00047 -2.11735 -0.75552 -0.70627 14 H(1) 0.00048 2.13657 0.76238 0.71268 15 H(1) -0.00044 -1.97585 -0.70503 -0.65907 16 O(17) 0.04388 -26.59805 -9.49084 -8.87215 17 O(17) 0.04244 -25.72764 -9.18026 -8.58182 18 H(1) -0.00053 -2.35111 -0.83893 -0.78424 19 O(17) 0.02471 -14.97743 -5.34432 -4.99593 20 O(17) 0.01046 -6.33812 -2.26160 -2.11417 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007981 0.002216 0.005765 2 Atom -0.002434 0.002972 -0.000538 3 Atom -0.001933 0.002381 -0.000449 4 Atom -0.003688 -0.000101 0.003789 5 Atom 0.041719 0.001172 -0.042892 6 Atom -0.004784 0.009111 -0.004327 7 Atom -0.082684 -0.017193 0.099877 8 Atom 0.099136 -0.079810 -0.019326 9 Atom 0.014956 -0.008098 -0.006858 10 Atom 0.004132 -0.005101 0.000969 11 Atom 0.007870 -0.003998 -0.003872 12 Atom 0.019964 -0.015006 -0.004958 13 Atom 0.004167 -0.004137 -0.000030 14 Atom 0.005157 -0.003424 -0.001733 15 Atom 0.001907 0.002422 -0.004329 16 Atom -0.062123 0.131925 -0.069802 17 Atom 0.775800 -0.189766 -0.586034 18 Atom 0.005648 -0.009368 0.003720 19 Atom -0.376824 0.023119 0.353705 20 Atom -0.040773 0.144519 -0.103747 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003813 -0.004527 -0.013250 2 Atom -0.001948 0.002070 -0.004801 3 Atom 0.002014 0.000071 -0.002667 4 Atom 0.001927 -0.001909 -0.004106 5 Atom 0.063669 0.007712 -0.002229 6 Atom -0.000944 0.000306 0.005583 7 Atom -0.239813 0.281778 -0.330709 8 Atom 0.012317 0.103898 -0.004610 9 Atom -0.004823 0.002687 -0.001322 10 Atom -0.003920 -0.008460 0.003002 11 Atom 0.006631 -0.004654 -0.001553 12 Atom -0.016710 0.024950 -0.010388 13 Atom -0.001719 0.003710 0.001183 14 Atom -0.000853 -0.001527 -0.000607 15 Atom -0.004098 0.001410 -0.001903 16 Atom 0.038884 0.025205 0.136341 17 Atom 1.031766 0.647365 0.396818 18 Atom 0.000512 -0.000192 0.006360 19 Atom -0.106448 0.142620 -0.600173 20 Atom -0.118702 0.065396 -0.032632 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0095 -1.269 -0.453 -0.423 0.5528 0.5400 0.6347 1 C(13) Bbb -0.0092 -1.237 -0.441 -0.413 0.8046 -0.5440 -0.2380 Bcc 0.0187 2.506 0.894 0.836 -0.2167 -0.6422 0.7353 Baa -0.0042 -2.249 -0.803 -0.750 -0.4807 0.3932 0.7838 2 H(1) Bbb -0.0029 -1.560 -0.557 -0.520 0.8310 0.4896 0.2641 Bcc 0.0071 3.809 1.359 1.271 -0.2799 0.7782 -0.5621 Baa -0.0033 -1.759 -0.628 -0.587 0.7382 -0.4831 -0.4709 3 H(1) Bbb -0.0011 -0.613 -0.219 -0.205 0.6213 0.2148 0.7536 Bcc 0.0044 2.372 0.847 0.791 0.2629 0.8488 -0.4587 Baa -0.0045 -2.417 -0.862 -0.806 0.9250 -0.3792 0.0251 4 H(1) Bbb -0.0025 -1.340 -0.478 -0.447 0.2947 0.7573 0.5828 Bcc 0.0070 3.757 1.341 1.253 -0.2400 -0.5317 0.8122 Baa -0.0507 -6.800 -2.426 -2.268 -0.4712 0.6062 0.6406 5 C(13) Bbb -0.0378 -5.069 -1.809 -1.691 0.3542 -0.5351 0.7669 Bcc 0.0884 11.869 4.235 3.959 0.8078 0.5883 0.0374 Baa -0.0066 -3.498 -1.248 -1.167 -0.3304 -0.3344 0.8826 6 H(1) Bbb -0.0046 -2.460 -0.878 -0.820 0.9426 -0.0682 0.3270 Bcc 0.0112 5.958 2.126 1.987 -0.0491 0.9400 0.3377 Baa -0.2953 -39.628 -14.140 -13.219 0.2825 0.8252 0.4891 7 C(13) Bbb -0.2876 -38.589 -13.770 -12.872 0.8271 0.0487 -0.5599 Bcc 0.5829 78.218 27.910 26.091 0.4859 -0.5627 0.6688 Baa -0.0901 -48.054 -17.147 -16.029 -0.3723 0.7138 0.5933 8 H(1) Bbb -0.0697 -37.203 -13.275 -12.410 0.3368 0.6995 -0.6303 Bcc 0.1598 85.257 30.422 28.439 0.8649 0.0348 0.5008 Baa -0.0093 -1.253 -0.447 -0.418 0.1476 0.9303 0.3357 9 C(13) Bbb -0.0069 -0.932 -0.333 -0.311 -0.1824 -0.3080 0.9337 Bcc 0.0163 2.186 0.780 0.729 0.9721 -0.1990 0.1242 Baa -0.0066 -3.496 -1.247 -1.166 0.4193 0.9009 0.1122 10 H(1) Bbb -0.0060 -3.194 -1.140 -1.065 0.5221 -0.3404 0.7820 Bcc 0.0125 6.689 2.387 2.231 0.7427 -0.2694 -0.6131 Baa -0.0071 -3.780 -1.349 -1.261 -0.4560 0.8550 -0.2470 11 H(1) Bbb -0.0052 -2.787 -0.994 -0.930 0.1523 0.3484 0.9249 Bcc 0.0123 6.567 2.343 2.191 0.8769 0.3841 -0.2891 Baa -0.0218 -2.923 -1.043 -0.975 0.2596 0.9451 0.1986 12 C(13) Bbb -0.0204 -2.735 -0.976 -0.912 -0.5348 -0.0305 0.8444 Bcc 0.0422 5.658 2.019 1.887 0.8041 -0.3254 0.4975 Baa -0.0053 -2.848 -1.016 -0.950 0.3150 0.8556 -0.4108 13 H(1) Bbb -0.0011 -0.571 -0.204 -0.191 -0.3793 0.5103 0.7719 Bcc 0.0064 3.419 1.220 1.141 0.8700 -0.0873 0.4852 Baa -0.0038 -2.036 -0.726 -0.679 0.1510 0.9137 0.3772 14 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 0.1514 -0.3984 0.9046 Bcc 0.0055 2.954 1.054 0.985 0.9769 -0.0795 -0.1985 Baa -0.0049 -2.589 -0.924 -0.864 -0.0740 0.2132 0.9742 15 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 0.7433 0.6631 -0.0886 Bcc 0.0068 3.612 1.289 1.205 -0.6649 0.7175 -0.2075 Baa -0.1389 10.050 3.586 3.352 -0.0708 -0.4404 0.8950 16 O(17) Bbb -0.0696 5.037 1.797 1.680 0.9833 -0.1818 -0.0117 Bcc 0.2085 -15.087 -5.383 -5.032 0.1679 0.8792 0.4459 Baa -0.8553 61.892 22.085 20.645 0.5875 -0.5658 -0.5785 17 O(17) Bbb -0.8305 60.095 21.443 20.046 0.1144 -0.6496 0.7516 Bcc 1.6859 -121.988 -43.528 -40.691 0.8011 0.5077 0.3170 Baa -0.0120 -6.384 -2.278 -2.130 -0.0310 0.9261 -0.3759 18 H(1) Bbb 0.0057 3.022 1.078 1.008 0.9993 0.0201 -0.0330 Bcc 0.0063 3.362 1.200 1.121 0.0230 0.3766 0.9261 Baa -0.4342 31.419 11.211 10.480 -0.0548 0.7895 0.6113 19 O(17) Bbb -0.4028 29.148 10.401 9.723 0.9879 0.1318 -0.0817 Bcc 0.8370 -60.566 -21.612 -20.203 0.1451 -0.5994 0.7872 Baa -0.1510 10.929 3.900 3.645 -0.6318 -0.1702 0.7562 20 O(17) Bbb -0.0622 4.504 1.607 1.502 0.6279 0.4596 0.6281 Bcc 0.2133 -15.433 -5.507 -5.148 -0.4545 0.8717 -0.1835 --------------------------------------------------------------------------------- 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 -0.000778881 -0.000842244 0.000948132 2 1 0.003148901 -0.001764439 0.000903424 3 1 -0.002585304 -0.003327019 0.000517551 4 1 -0.000724708 0.001322324 0.003138652 5 6 0.007577197 -0.004057429 0.002396913 6 1 0.000266883 -0.001896724 -0.002456706 7 6 -0.002789923 -0.000977513 -0.011312682 8 1 0.010539778 0.004069436 0.003441742 9 6 0.000541106 0.000348076 0.000328168 10 1 0.000048690 -0.001586413 -0.003696497 11 1 0.001381568 0.003744147 -0.001005439 12 6 0.001286525 -0.000267451 0.000088370 13 1 0.000672852 0.001485478 0.003597065 14 1 0.004059279 0.000213362 -0.001611428 15 1 0.000093605 -0.003673343 0.000650000 16 8 -0.009732532 -0.006181896 0.010472863 17 8 -0.010783282 0.005913214 -0.016661662 18 1 -0.007368223 -0.004932311 -0.005291700 19 8 0.013242749 0.002884604 0.003156337 20 8 -0.008096283 0.009526141 0.012396899 ------------------------------------------------------------------- Cartesian Forces: Max 0.016661662 RMS 0.005442871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017527749 RMS 0.003858784 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 --- -0.07531 0.00145 0.00160 0.00231 0.00492 Eigenvalues --- 0.00669 0.01421 0.02603 0.03019 0.03210 Eigenvalues --- 0.03508 0.03810 0.04332 0.04431 0.04502 Eigenvalues --- 0.04579 0.05284 0.05793 0.06368 0.07237 Eigenvalues --- 0.07425 0.09866 0.10776 0.11297 0.11946 Eigenvalues --- 0.12433 0.13606 0.13893 0.15210 0.15828 Eigenvalues --- 0.16857 0.17222 0.18939 0.19859 0.20496 Eigenvalues --- 0.23178 0.24531 0.26905 0.27423 0.29323 Eigenvalues --- 0.30229 0.30969 0.32513 0.32837 0.32909 Eigenvalues --- 0.33078 0.33224 0.33258 0.33648 0.33766 Eigenvalues --- 0.34213 0.35049 0.41381 0.54064 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74238 0.59405 0.12317 -0.10944 -0.10061 A19 R6 A33 D25 D12 1 0.08278 -0.06868 0.06274 0.06063 0.05851 RFO step: Lambda0=7.260791660D-04 Lambda=-4.91033290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04383444 RMS(Int)= 0.00049247 Iteration 2 RMS(Cart)= 0.00056074 RMS(Int)= 0.00005126 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06785 -0.00367 0.00000 -0.01163 -0.01163 2.05622 R2 2.07007 -0.00420 0.00000 -0.01209 -0.01209 2.05798 R3 2.06528 -0.00337 0.00000 -0.00980 -0.00980 2.05548 R4 2.87467 -0.00701 0.00000 -0.01929 -0.01929 2.85537 R5 2.07423 -0.00305 0.00000 -0.00737 -0.00737 2.06685 R6 2.94461 -0.00896 0.00000 -0.01004 -0.00996 2.93466 R7 2.72683 -0.01002 0.00000 -0.04023 -0.04027 2.68657 R8 2.54688 -0.00133 0.00000 -0.07864 -0.07864 2.46825 R9 2.86386 -0.00810 0.00000 -0.02016 -0.02016 2.84370 R10 2.59515 -0.01273 0.00000 -0.02292 -0.02292 2.57223 R11 2.40788 -0.01176 0.00000 0.04401 0.04397 2.45185 R12 2.07343 -0.00401 0.00000 -0.01187 -0.01187 2.06156 R13 2.07200 -0.00409 0.00000 -0.01195 -0.01195 2.06005 R14 2.91237 -0.00679 0.00000 -0.02205 -0.02205 2.89032 R15 2.06867 -0.00392 0.00000 -0.01102 -0.01102 2.05765 R16 2.07048 -0.00436 0.00000 -0.01270 -0.01270 2.05778 R17 2.07062 -0.00365 0.00000 -0.01059 -0.01059 2.06003 R18 2.71430 -0.01477 0.00000 -0.07569 -0.07571 2.63859 R19 1.86895 -0.01022 0.00000 -0.02717 -0.02717 1.84178 R20 2.74979 -0.01753 0.00000 -0.06768 -0.06768 2.68211 A1 1.88735 0.00062 0.00000 0.00223 0.00223 1.88957 A2 1.89385 0.00067 0.00000 -0.00077 -0.00078 1.89307 A3 1.91774 -0.00051 0.00000 -0.00134 -0.00135 1.91639 A4 1.90119 0.00081 0.00000 0.00172 0.00173 1.90292 A5 1.91076 -0.00048 0.00000 0.00188 0.00188 1.91264 A6 1.95173 -0.00104 0.00000 -0.00352 -0.00353 1.94820 A7 1.94799 0.00083 0.00000 0.00107 0.00090 1.94889 A8 2.06228 -0.00269 0.00000 -0.01256 -0.01268 2.04960 A9 1.89477 0.00085 0.00000 0.01158 0.01159 1.90636 A10 1.86173 0.00064 0.00000 -0.00846 -0.00850 1.85324 A11 1.89197 -0.00016 0.00000 0.00937 0.00928 1.90125 A12 1.79380 0.00062 0.00000 0.00082 0.00096 1.79476 A13 1.51655 -0.00175 0.00000 0.00451 0.00458 1.52113 A14 2.09451 -0.00032 0.00000 -0.02339 -0.02349 2.07103 A15 2.03565 0.00029 0.00000 0.00392 0.00382 2.03947 A16 1.96287 0.00113 0.00000 0.00275 0.00275 1.96562 A17 1.92005 0.00021 0.00000 0.01280 0.01267 1.93272 A18 1.89882 0.00026 0.00000 0.00366 0.00356 1.90239 A19 2.35039 -0.00229 0.00000 -0.01741 -0.01742 2.33297 A20 1.86970 0.00112 0.00000 0.00193 0.00189 1.87158 A21 1.88094 0.00103 0.00000 0.00353 0.00357 1.88451 A22 2.01410 -0.00405 0.00000 -0.01754 -0.01755 1.99655 A23 1.86484 -0.00042 0.00000 0.00306 0.00303 1.86786 A24 1.91741 0.00101 0.00000 0.00153 0.00147 1.91888 A25 1.91075 0.00152 0.00000 0.00877 0.00877 1.91952 A26 1.93997 -0.00044 0.00000 -0.00175 -0.00176 1.93820 A27 1.91674 -0.00017 0.00000 0.00524 0.00525 1.92198 A28 1.95043 -0.00095 0.00000 -0.00700 -0.00701 1.94342 A29 1.88719 0.00047 0.00000 0.00207 0.00206 1.88926 A30 1.89011 0.00054 0.00000 0.00023 0.00020 1.89031 A31 1.87719 0.00064 0.00000 0.00153 0.00154 1.87873 A32 1.81668 0.00044 0.00000 0.00518 0.00503 1.82171 A33 1.61251 0.00267 0.00000 0.00618 0.00606 1.61857 A34 2.00244 -0.00684 0.00000 -0.00690 -0.00690 1.99554 A35 1.82530 -0.00256 0.00000 0.01166 0.01166 1.83695 D1 -0.96530 0.00033 0.00000 0.00675 0.00676 -0.95855 D2 1.20233 -0.00027 0.00000 -0.01481 -0.01481 1.18752 D3 -3.04959 -0.00053 0.00000 -0.01294 -0.01294 -3.06252 D4 1.10500 0.00050 0.00000 0.00980 0.00980 1.11480 D5 -3.01056 -0.00010 0.00000 -0.01176 -0.01176 -3.02232 D6 -0.97928 -0.00037 0.00000 -0.00989 -0.00989 -0.98917 D7 -3.06948 0.00051 0.00000 0.01094 0.01095 -3.05854 D8 -0.90185 -0.00009 0.00000 -0.01061 -0.01062 -0.91247 D9 1.12942 -0.00035 0.00000 -0.00874 -0.00875 1.12067 D10 2.64552 -0.00017 0.00000 0.00390 0.00383 2.64935 D11 -1.64382 0.00003 0.00000 0.00518 0.00513 -1.63869 D12 0.71058 0.00046 0.00000 -0.01336 -0.01340 0.69718 D13 -1.42789 -0.00053 0.00000 -0.01183 -0.01185 -1.43974 D14 0.56595 -0.00033 0.00000 -0.01056 -0.01054 0.55540 D15 2.92035 0.00010 0.00000 -0.02910 -0.02907 2.89127 D16 0.56076 -0.00020 0.00000 -0.00430 -0.00438 0.55638 D17 2.55460 0.00000 0.00000 -0.00302 -0.00308 2.55152 D18 -1.37418 0.00043 0.00000 -0.02156 -0.02161 -1.39579 D19 -2.99325 0.00151 0.00000 0.00546 0.00543 -2.98782 D20 1.17090 0.00008 0.00000 -0.00832 -0.00841 1.16249 D21 -0.79557 -0.00085 0.00000 -0.00281 -0.00288 -0.79845 D22 -0.22453 -0.00011 0.00000 0.01143 0.01131 -0.21321 D23 -2.34160 0.00081 0.00000 0.03457 0.03454 -2.30707 D24 1.82205 -0.00044 0.00000 0.01897 0.01891 1.84096 D25 -0.94785 0.00091 0.00000 -0.02517 -0.02517 -0.97302 D26 -2.94902 0.00034 0.00000 -0.03138 -0.03137 -2.98039 D27 1.19317 0.00035 0.00000 -0.03349 -0.03347 1.15970 D28 0.79483 -0.00073 0.00000 -0.02982 -0.02979 0.76504 D29 -1.20634 -0.00130 0.00000 -0.03602 -0.03599 -1.24234 D30 2.93585 -0.00129 0.00000 -0.03813 -0.03810 2.89775 D31 2.92643 0.00047 0.00000 -0.00920 -0.00924 2.91719 D32 0.92526 -0.00009 0.00000 -0.01540 -0.01544 0.90982 D33 -1.21573 -0.00009 0.00000 -0.01751 -0.01755 -1.23328 D34 0.83534 -0.00179 0.00000 0.01205 0.01216 0.84750 D35 -0.85383 0.00007 0.00000 -0.00204 -0.00205 -0.85588 D36 -3.01118 -0.00166 0.00000 -0.01622 -0.01633 -3.02751 D37 -0.22963 -0.00011 0.00000 -0.01135 -0.01140 -0.24102 D38 1.00214 -0.00004 0.00000 -0.00467 -0.00468 0.99746 D39 3.08972 0.00015 0.00000 0.00020 0.00019 3.08991 D40 -1.11172 0.00023 0.00000 0.00112 0.00109 -1.11063 D41 3.11756 -0.00067 0.00000 -0.01340 -0.01340 3.10417 D42 -1.07804 -0.00047 0.00000 -0.00853 -0.00853 -1.08657 D43 1.00370 -0.00039 0.00000 -0.00762 -0.00763 0.99607 D44 -1.12290 0.00030 0.00000 -0.00367 -0.00365 -1.12655 D45 0.96468 0.00050 0.00000 0.00120 0.00122 0.96590 D46 3.04642 0.00058 0.00000 0.00211 0.00212 3.04854 D47 0.59505 0.00078 0.00000 0.00779 0.00774 0.60280 D48 -0.03517 -0.00109 0.00000 -0.01906 -0.01906 -0.05423 Item Value Threshold Converged? Maximum Force 0.017528 0.000450 NO RMS Force 0.003859 0.000300 NO Maximum Displacement 0.178828 0.001800 NO RMS Displacement 0.043963 0.001200 NO Predicted change in Energy=-2.161186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347974 1.675780 -1.138931 2 1 0 -0.664974 2.042321 -1.292423 3 1 0 1.022958 2.530393 -1.133002 4 1 0 0.608169 1.024111 -1.970042 5 6 0 0.435383 0.952095 0.184608 6 1 0 0.094045 1.580865 1.011882 7 6 0 -0.331587 -0.391710 0.317303 8 1 0 0.568187 -0.743524 1.196298 9 6 0 -1.723558 -0.374906 0.888815 10 1 0 -1.665467 0.104059 1.867258 11 1 0 -2.030800 -1.407294 1.056642 12 6 0 -2.755641 0.342415 0.017266 13 1 0 -2.801308 -0.097996 -0.977507 14 1 0 -3.743761 0.268016 0.468763 15 1 0 -2.519189 1.401401 -0.087624 16 8 0 1.784266 0.570494 0.421335 17 8 0 1.718725 -0.255647 1.545080 18 1 0 1.584241 -0.872205 -0.775570 19 8 0 -0.304688 -1.223926 -0.759482 20 8 0 0.989815 -1.438996 -1.300266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088106 0.000000 3 H 1.089037 1.764297 0.000000 4 H 1.087713 1.765450 1.772448 0.000000 5 C 1.510999 2.140326 2.138309 2.162767 0.000000 6 H 2.167830 2.469589 2.522897 3.076714 1.093730 7 C 2.618575 2.937154 3.532260 2.849498 1.552953 8 H 3.369691 3.933872 4.043635 3.626547 1.978959 9 C 3.550818 3.423650 4.480162 3.945537 2.630183 10 H 3.944797 3.839456 4.702795 4.554205 2.822064 11 H 4.470397 4.391290 5.442918 4.694327 3.522672 12 C 3.570305 2.995973 4.515326 3.966021 3.253051 13 H 3.618054 3.040403 4.643018 3.724081 3.595743 14 H 4.616142 3.965963 5.514128 5.045666 4.244284 15 H 3.066130 2.302267 3.861897 3.669634 3.000913 16 O 2.391448 3.331969 2.614719 2.703268 1.421670 17 O 3.579565 4.360516 3.926605 3.902204 2.226318 18 H 2.855278 3.717602 3.467055 2.444482 2.360061 19 O 2.996372 3.328994 3.999634 2.711538 2.484770 20 O 3.184307 3.854602 3.973049 2.580920 2.868722 6 7 8 9 10 6 H 0.000000 7 C 2.134164 0.000000 8 H 2.379413 1.306139 0.000000 9 C 2.672801 1.504823 2.341479 0.000000 10 H 2.451225 2.104135 2.481491 1.090932 0.000000 11 H 3.666888 2.113140 2.686044 1.090133 1.753498 12 C 3.262472 2.550490 3.690151 1.529490 2.160500 13 H 3.893496 2.803984 4.061482 2.172874 3.069796 14 H 4.092347 3.478665 4.488365 2.161252 2.510373 15 H 2.840795 2.857415 3.972537 2.177551 2.496698 16 O 2.055831 2.326691 1.950911 3.662942 3.769470 17 O 2.509315 2.393685 1.297462 3.506311 3.418471 18 H 3.381305 2.257353 2.221979 3.736177 4.300958 19 O 3.341193 1.361166 2.194943 2.334718 3.242688 20 O 3.907428 2.336544 2.625697 3.645101 4.411887 11 12 13 14 15 11 H 0.000000 12 C 2.160365 0.000000 13 H 2.538840 1.088863 0.000000 14 H 2.467083 1.088929 1.764619 0.000000 15 H 3.071911 1.090120 1.766260 1.758892 0.000000 16 O 4.343960 4.563556 4.840571 5.536499 4.412388 17 O 3.952695 4.765694 5.178706 5.592086 4.834402 18 H 4.088012 4.575857 4.457939 5.588924 4.741381 19 O 2.512248 3.010637 2.747429 3.944832 3.499679 20 O 3.831467 4.351753 4.034237 5.333863 4.674555 16 17 18 19 20 16 O 0.000000 17 O 1.396283 0.000000 18 H 1.885198 2.404921 0.000000 19 O 2.996331 3.216017 1.921463 0.000000 20 O 2.762809 3.166641 0.974628 1.419310 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 0.337894 1.566013 -1.287205 2 1 0 -0.677031 1.916450 -1.463550 3 1 0 1.011218 2.418683 -1.361963 4 1 0 0.592367 0.844331 -2.060211 5 6 0 0.437867 0.961217 0.093861 6 1 0 0.102267 1.659652 0.865746 7 6 0 -0.325308 -0.366727 0.350359 8 1 0 0.582525 -0.639048 1.249069 9 6 0 -1.712449 -0.301605 0.930092 10 1 0 -1.647068 0.261339 1.862268 11 1 0 -2.016232 -1.315689 1.190362 12 6 0 -2.753244 0.335307 0.007904 13 1 0 -2.806416 -0.190648 -0.944023 14 1 0 -3.737380 0.299552 0.472624 15 1 0 -2.519772 1.381313 -0.191398 16 8 0 1.789445 0.603484 0.351563 17 8 0 1.734994 -0.121072 1.543898 18 1 0 1.582195 -0.938805 -0.712562 19 8 0 -0.305835 -1.290078 -0.649549 20 8 0 0.984492 -1.550128 -1.180467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0081758 1.2570376 1.1929249 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 522.5899180126 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 = 522.5770352993 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998934 0.045898 -0.004328 -0.002481 Ang= 5.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812516263 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000081062 0.000218770 -0.000163647 2 1 0.000071871 -0.000085362 -0.000031732 3 1 0.000020275 0.000033895 0.000000672 4 1 0.000064738 -0.000175776 0.000033669 5 6 -0.000744748 0.000514407 -0.000531933 6 1 -0.000098841 -0.000022669 -0.000078417 7 6 -0.000300458 -0.000048629 0.000440203 8 1 0.000342363 -0.000149178 -0.000058979 9 6 -0.000114003 0.000167549 0.000100366 10 1 0.000045912 -0.000102037 0.000072440 11 1 -0.000071791 -0.000022596 -0.000187353 12 6 -0.000087369 0.000132495 0.000070701 13 1 0.000042085 0.000040566 -0.000025016 14 1 -0.000034937 0.000000855 -0.000014040 15 1 -0.000219060 -0.000071647 0.000127780 16 8 0.000456162 0.000259257 -0.000589098 17 8 0.000574183 -0.000541000 0.001466090 18 1 0.000337434 0.000222114 0.000007415 19 8 -0.001782759 0.000130797 0.000101304 20 8 0.001417881 -0.000501812 -0.000740423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782759 RMS 0.000437200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921593 RMS 0.000308082 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 --- -0.07663 0.00010 0.00160 0.00232 0.00477 Eigenvalues --- 0.00641 0.01418 0.02601 0.03015 0.03209 Eigenvalues --- 0.03528 0.03827 0.04332 0.04432 0.04509 Eigenvalues --- 0.04579 0.05287 0.05784 0.06375 0.07236 Eigenvalues --- 0.07416 0.09876 0.10779 0.11301 0.11946 Eigenvalues --- 0.12432 0.13603 0.13931 0.15223 0.15831 Eigenvalues --- 0.16855 0.17297 0.18947 0.20018 0.20901 Eigenvalues --- 0.23175 0.24855 0.26940 0.27529 0.29338 Eigenvalues --- 0.30226 0.31529 0.32516 0.32854 0.32914 Eigenvalues --- 0.33078 0.33225 0.33290 0.33650 0.33763 Eigenvalues --- 0.34235 0.35040 0.41377 0.54363 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74299 0.59029 0.12077 -0.11149 -0.10319 A19 R6 A33 D25 D12 1 0.08093 -0.07161 0.06828 0.06751 0.06365 RFO step: Lambda0=3.831364333D-07 Lambda=-4.76686979D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13388102 RMS(Int)= 0.02138742 Iteration 2 RMS(Cart)= 0.03950539 RMS(Int)= 0.00074694 Iteration 3 RMS(Cart)= 0.00106016 RMS(Int)= 0.00012454 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00012454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 -0.00009 0.00000 -0.00090 -0.00090 2.05532 R2 2.05798 0.00004 0.00000 -0.00057 -0.00057 2.05741 R3 2.05548 0.00010 0.00000 -0.00027 -0.00027 2.05521 R4 2.85537 0.00012 0.00000 0.00066 0.00066 2.85604 R5 2.06685 -0.00004 0.00000 0.00059 0.00059 2.06744 R6 2.93466 0.00023 0.00000 0.00142 0.00132 2.93598 R7 2.68657 0.00075 0.00000 0.00202 0.00217 2.68873 R8 2.46825 0.00081 0.00000 0.01619 0.01608 2.48433 R9 2.84370 0.00046 0.00000 0.00125 0.00125 2.84496 R10 2.57223 0.00059 0.00000 0.00155 0.00155 2.57378 R11 2.45185 0.00046 0.00000 -0.01439 -0.01441 2.43744 R12 2.06156 0.00002 0.00000 0.00058 0.00058 2.06214 R13 2.06005 0.00001 0.00000 -0.00144 -0.00144 2.05861 R14 2.89032 0.00016 0.00000 0.00042 0.00042 2.89074 R15 2.05765 0.00000 0.00000 0.00133 0.00133 2.05898 R16 2.05778 0.00003 0.00000 -0.00025 -0.00025 2.05753 R17 2.06003 -0.00013 0.00000 -0.00042 -0.00042 2.05961 R18 2.63859 0.00113 0.00000 0.00619 0.00626 2.64485 R19 1.84178 0.00034 0.00000 -0.00019 -0.00019 1.84159 R20 2.68211 0.00192 0.00000 0.01629 0.01629 2.69840 A1 1.88957 0.00001 0.00000 0.00363 0.00363 1.89320 A2 1.89307 0.00006 0.00000 -0.00329 -0.00329 1.88978 A3 1.91639 0.00007 0.00000 0.00009 0.00009 1.91648 A4 1.90292 0.00008 0.00000 0.00055 0.00055 1.90347 A5 1.91264 0.00005 0.00000 0.00100 0.00100 1.91364 A6 1.94820 -0.00026 0.00000 -0.00184 -0.00185 1.94636 A7 1.94889 0.00010 0.00000 -0.00145 -0.00152 1.94736 A8 2.04960 0.00003 0.00000 -0.00126 -0.00104 2.04856 A9 1.90636 -0.00001 0.00000 -0.00173 -0.00169 1.90467 A10 1.85324 -0.00004 0.00000 -0.00471 -0.00479 1.84845 A11 1.90125 -0.00004 0.00000 0.00672 0.00684 1.90808 A12 1.79476 -0.00006 0.00000 0.00356 0.00329 1.79805 A13 1.52113 0.00004 0.00000 0.00263 0.00230 1.52343 A14 2.07103 0.00030 0.00000 -0.00972 -0.00952 2.06151 A15 2.03947 -0.00029 0.00000 -0.00319 -0.00323 2.03625 A16 1.96562 -0.00012 0.00000 -0.00080 -0.00073 1.96488 A17 1.93272 0.00008 0.00000 0.00994 0.01011 1.94283 A18 1.90239 -0.00002 0.00000 0.00299 0.00281 1.90520 A19 2.33297 0.00036 0.00000 0.00450 0.00374 2.33671 A20 1.87158 -0.00016 0.00000 0.00036 0.00036 1.87194 A21 1.88451 -0.00029 0.00000 -0.00518 -0.00518 1.87933 A22 1.99655 0.00071 0.00000 0.00240 0.00240 1.99895 A23 1.86786 0.00013 0.00000 0.00415 0.00415 1.87201 A24 1.91888 -0.00022 0.00000 -0.00354 -0.00354 1.91534 A25 1.91952 -0.00020 0.00000 0.00195 0.00195 1.92147 A26 1.93820 0.00000 0.00000 0.00073 0.00072 1.93893 A27 1.92198 -0.00001 0.00000 0.00066 0.00066 1.92264 A28 1.94342 0.00013 0.00000 0.00121 0.00121 1.94463 A29 1.88926 0.00000 0.00000 -0.00161 -0.00161 1.88765 A30 1.89031 -0.00001 0.00000 0.00317 0.00317 1.89348 A31 1.87873 -0.00012 0.00000 -0.00436 -0.00435 1.87438 A32 1.82171 0.00023 0.00000 0.00131 0.00128 1.82299 A33 1.61857 -0.00051 0.00000 -0.00515 -0.00557 1.61301 A34 1.99554 0.00034 0.00000 -0.00943 -0.00943 1.98611 A35 1.83695 0.00035 0.00000 0.00103 0.00103 1.83798 D1 -0.95855 -0.00007 0.00000 -0.05003 -0.05001 -1.00855 D2 1.18752 -0.00002 0.00000 -0.05887 -0.05879 1.12872 D3 -3.06252 -0.00008 0.00000 -0.05636 -0.05646 -3.11898 D4 1.11480 0.00000 0.00000 -0.04493 -0.04491 1.06990 D5 -3.02232 0.00005 0.00000 -0.05377 -0.05369 -3.07601 D6 -0.98917 -0.00001 0.00000 -0.05126 -0.05136 -1.04053 D7 -3.05854 -0.00003 0.00000 -0.04477 -0.04475 -3.10328 D8 -0.91247 0.00002 0.00000 -0.05360 -0.05353 -0.96600 D9 1.12067 -0.00004 0.00000 -0.05110 -0.05120 1.06947 D10 2.64935 -0.00021 0.00000 -0.03395 -0.03389 2.61546 D11 -1.63869 -0.00027 0.00000 -0.03522 -0.03524 -1.67393 D12 0.69718 -0.00028 0.00000 -0.04610 -0.04603 0.65115 D13 -1.43974 -0.00010 0.00000 -0.04082 -0.04071 -1.48045 D14 0.55540 -0.00016 0.00000 -0.04209 -0.04206 0.51334 D15 2.89127 -0.00017 0.00000 -0.05297 -0.05285 2.83842 D16 0.55638 -0.00018 0.00000 -0.03366 -0.03358 0.52279 D17 2.55152 -0.00024 0.00000 -0.03493 -0.03493 2.51659 D18 -1.39579 -0.00025 0.00000 -0.04581 -0.04572 -1.44152 D19 -2.98782 -0.00001 0.00000 0.00872 0.00886 -2.97896 D20 1.16249 -0.00010 0.00000 0.00737 0.00750 1.16999 D21 -0.79845 -0.00001 0.00000 0.00842 0.00868 -0.78977 D22 -0.21321 0.00021 0.00000 0.06686 0.06704 -0.14618 D23 -2.30707 -0.00012 0.00000 0.07649 0.07659 -2.23048 D24 1.84096 -0.00007 0.00000 0.06590 0.06597 1.90693 D25 -0.97302 -0.00026 0.00000 -0.26337 -0.26326 -1.23627 D26 -2.98039 -0.00018 0.00000 -0.26581 -0.26569 3.03710 D27 1.15970 -0.00019 0.00000 -0.26607 -0.26595 0.89375 D28 0.76504 -0.00013 0.00000 -0.26558 -0.26573 0.49931 D29 -1.24234 -0.00005 0.00000 -0.26802 -0.26817 -1.51050 D30 2.89775 -0.00006 0.00000 -0.26828 -0.26842 2.62933 D31 2.91719 -0.00012 0.00000 -0.25121 -0.25118 2.66601 D32 0.90982 -0.00004 0.00000 -0.25365 -0.25361 0.65620 D33 -1.23328 -0.00005 0.00000 -0.25391 -0.25387 -1.48715 D34 0.84750 -0.00011 0.00000 0.03411 0.03395 0.88145 D35 -0.85588 -0.00007 0.00000 0.02679 0.02696 -0.82891 D36 -3.02751 0.00004 0.00000 0.01899 0.01897 -3.00854 D37 -0.24102 -0.00017 0.00000 -0.06437 -0.06431 -0.30534 D38 0.99746 -0.00009 0.00000 -0.07605 -0.07605 0.92141 D39 3.08991 -0.00009 0.00000 -0.07717 -0.07717 3.01274 D40 -1.11063 -0.00016 0.00000 -0.08141 -0.08141 -1.19204 D41 3.10417 0.00004 0.00000 -0.07656 -0.07656 3.02761 D42 -1.08657 0.00004 0.00000 -0.07768 -0.07768 -1.16425 D43 0.99607 -0.00003 0.00000 -0.08192 -0.08192 0.91415 D44 -1.12655 -0.00006 0.00000 -0.07245 -0.07245 -1.19900 D45 0.96590 -0.00006 0.00000 -0.07357 -0.07357 0.89233 D46 3.04854 -0.00013 0.00000 -0.07781 -0.07781 2.97073 D47 0.60280 -0.00002 0.00000 0.02082 0.02067 0.62347 D48 -0.05423 -0.00020 0.00000 -0.02504 -0.02504 -0.07927 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.768738 0.001800 NO RMS Displacement 0.169178 0.001200 NO Predicted change in Energy=-4.130471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316536 1.592592 -1.229408 2 1 0 -0.713670 1.836809 -1.478340 3 1 0 0.897428 2.513390 -1.222858 4 1 0 0.706395 0.932190 -2.000567 5 6 0 0.374093 0.945846 0.135358 6 1 0 -0.053265 1.594103 0.906106 7 6 0 -0.323780 -0.432104 0.302888 8 1 0 0.577478 -0.706908 1.219686 9 6 0 -1.727354 -0.455042 0.846895 10 1 0 -1.669463 -0.187657 1.903284 11 1 0 -2.086401 -1.482111 0.792678 12 6 0 -2.701870 0.480871 0.129674 13 1 0 -2.690825 0.308803 -0.946163 14 1 0 -3.715864 0.314101 0.489508 15 1 0 -2.458336 1.526939 0.314902 16 8 0 1.729793 0.660044 0.459087 17 8 0 1.654932 -0.120543 1.618374 18 1 0 1.642950 -0.863387 -0.717528 19 8 0 -0.238058 -1.292680 -0.749286 20 8 0 1.092071 -1.479510 -1.233888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087627 0.000000 3 H 1.088737 1.765976 0.000000 4 H 1.087570 1.762850 1.772433 0.000000 5 C 1.511350 2.140342 2.139118 2.161664 0.000000 6 H 2.167296 2.486086 2.506271 3.076355 1.094040 7 C 2.618650 2.910799 3.534853 2.868530 1.553654 8 H 3.369548 3.926436 4.054468 3.615701 1.987141 9 C 3.561084 3.418604 4.470453 3.994444 2.623900 10 H 4.114272 4.055537 4.863882 4.705190 2.930275 11 H 4.395080 4.249369 5.378629 4.629338 3.518675 12 C 3.491962 2.894342 4.349186 4.044488 3.110913 13 H 3.282158 2.554830 4.220465 3.611299 3.311983 14 H 4.566121 3.899261 5.389948 5.112620 4.153586 15 H 3.176336 2.521030 3.820856 3.966187 2.896991 16 O 2.391225 3.333003 2.637549 2.677930 1.422817 17 O 3.582736 4.362470 3.947660 3.886477 2.230935 18 H 2.837821 3.663816 3.494822 2.397378 2.368699 19 O 2.977059 3.248296 3.999971 2.721716 2.483611 20 O 3.168483 3.783970 3.997657 2.559852 2.876227 6 7 8 9 10 6 H 0.000000 7 C 2.131330 0.000000 8 H 2.406413 1.314649 0.000000 9 C 2.646711 1.505486 2.348331 0.000000 10 H 2.604060 2.105204 2.405342 1.091240 0.000000 11 H 3.689119 2.109322 2.807049 1.089369 1.755817 12 C 2.976112 2.553201 3.654185 1.529712 2.158353 13 H 3.469816 2.777043 4.050231 2.174119 3.067410 14 H 3.902127 3.478201 4.473076 2.161823 2.537377 15 H 2.477579 2.897296 3.876193 2.178440 2.466804 16 O 2.061938 2.331170 1.942910 3.653174 3.789359 17 O 2.522950 2.396430 1.289839 3.485244 3.337256 18 H 3.398910 2.257273 2.216419 3.738063 4.277539 19 O 3.332865 1.361987 2.210222 2.338255 3.210315 20 O 3.916436 2.337386 2.623308 3.650801 4.374563 11 12 13 14 15 11 H 0.000000 12 C 2.161405 0.000000 13 H 2.568320 1.089566 0.000000 14 H 2.444062 1.088797 1.764054 0.000000 15 H 3.069363 1.089898 1.768670 1.755803 0.000000 16 O 4.389014 4.447500 4.651877 5.456720 4.279336 17 O 4.066105 4.643237 5.064266 5.505335 4.618681 18 H 4.070823 4.626255 4.495320 5.617856 4.857995 19 O 2.414521 3.160446 2.935911 4.026350 3.743311 20 O 3.769570 4.482898 4.194180 5.413259 4.903353 16 17 18 19 20 16 O 0.000000 17 O 1.399595 0.000000 18 H 1.926865 2.451203 0.000000 19 O 3.024192 3.250097 1.929635 0.000000 20 O 2.801883 3.209206 0.974528 1.427931 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 0.291317 1.313298 -1.531537 2 1 0 -0.740700 1.464359 -1.839846 3 1 0 0.840732 2.237901 -1.700656 4 1 0 0.720155 0.527335 -2.148924 5 6 0 0.340133 0.954421 -0.064225 6 1 0 -0.125758 1.727011 0.554623 7 6 0 -0.314721 -0.387455 0.365167 8 1 0 0.574616 -0.440038 1.331923 9 6 0 -1.728495 -0.353725 0.881493 10 1 0 -1.703121 0.120997 1.863735 11 1 0 -2.051622 -1.383624 1.028537 12 6 0 -2.717629 0.383292 -0.023184 13 1 0 -2.676885 0.000594 -1.042515 14 1 0 -3.733221 0.253968 0.347392 15 1 0 -2.513474 1.453624 -0.047431 16 8 0 1.697110 0.789699 0.330598 17 8 0 1.622673 0.253836 1.621403 18 1 0 1.687580 -0.939994 -0.518447 19 8 0 -0.176811 -1.436827 -0.492042 20 8 0 1.169287 -1.666848 -0.909293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9470635 1.2813338 1.1999682 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 522.1803952690 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 = 522.1672822326 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997045 0.070324 0.017103 -0.025757 Ang= 8.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.811993489 A.U. after 19 cycles NFock= 19 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 -0.000116018 -0.000263361 0.000130726 2 1 -0.000403251 0.000364286 0.000260493 3 1 0.000002764 0.000095894 0.000013049 4 1 0.000086529 -0.000134645 -0.000014682 5 6 0.000827213 -0.000920193 0.000954622 6 1 0.000991194 0.000075799 0.000268231 7 6 -0.000243920 0.001044326 -0.001699922 8 1 0.000989256 0.000721388 0.001034890 9 6 -0.000278194 -0.000130830 -0.000175921 10 1 -0.000468883 0.000092278 0.000051986 11 1 -0.000124142 -0.000199219 0.000557566 12 6 -0.000312223 -0.000436119 -0.000130717 13 1 -0.000466424 -0.000187349 0.000058228 14 1 -0.000059698 -0.000110627 0.000038612 15 1 0.000438747 0.000209624 -0.000637831 16 8 -0.000063648 0.000249212 0.000305255 17 8 -0.001270928 -0.000700244 -0.001753942 18 1 -0.000322276 0.000224988 0.000403723 19 8 0.002820692 -0.000232642 0.000103768 20 8 -0.002026791 0.000237436 0.000231867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820692 RMS 0.000712419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464261 RMS 0.000475231 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 --- -0.07637 0.00159 0.00215 0.00257 0.00491 Eigenvalues --- 0.00675 0.01434 0.02604 0.03016 0.03211 Eigenvalues --- 0.03528 0.03829 0.04332 0.04434 0.04509 Eigenvalues --- 0.04582 0.05289 0.05787 0.06372 0.07236 Eigenvalues --- 0.07421 0.09873 0.10784 0.11301 0.11947 Eigenvalues --- 0.12432 0.13601 0.13931 0.15222 0.15832 Eigenvalues --- 0.16854 0.17296 0.18947 0.20019 0.20927 Eigenvalues --- 0.23174 0.24851 0.26948 0.27526 0.29358 Eigenvalues --- 0.30226 0.31556 0.32517 0.32858 0.32914 Eigenvalues --- 0.33078 0.33226 0.33290 0.33651 0.33763 Eigenvalues --- 0.34235 0.35055 0.41384 0.54401 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.74280 -0.59212 -0.11871 0.11132 0.10212 A19 R6 A33 D12 D25 1 -0.08159 0.07205 -0.06551 -0.06182 -0.06111 RFO step: Lambda0=2.873197249D-05 Lambda=-1.10576776D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09825157 RMS(Int)= 0.00476037 Iteration 2 RMS(Cart)= 0.00605948 RMS(Int)= 0.00005342 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.00005230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05532 0.00041 0.00000 0.00086 0.00086 2.05618 R2 2.05741 0.00008 0.00000 0.00044 0.00044 2.05786 R3 2.05521 0.00012 0.00000 0.00047 0.00047 2.05568 R4 2.85604 -0.00030 0.00000 -0.00062 -0.00062 2.85542 R5 2.06744 -0.00015 0.00000 -0.00078 -0.00078 2.06665 R6 2.93598 0.00007 0.00000 0.00029 0.00024 2.93622 R7 2.68873 -0.00053 0.00000 -0.00008 -0.00002 2.68871 R8 2.48433 0.00010 0.00000 -0.01525 -0.01528 2.46904 R9 2.84496 0.00111 0.00000 0.00151 0.00151 2.84647 R10 2.57378 -0.00069 0.00000 0.00010 0.00010 2.57388 R11 2.43744 -0.00154 0.00000 0.01686 0.01685 2.45429 R12 2.06214 0.00005 0.00000 -0.00024 -0.00024 2.06190 R13 2.05861 0.00020 0.00000 0.00120 0.00120 2.05981 R14 2.89074 0.00025 0.00000 -0.00004 -0.00004 2.89069 R15 2.05898 -0.00003 0.00000 -0.00071 -0.00071 2.05827 R16 2.05753 0.00009 0.00000 0.00031 0.00031 2.05783 R17 2.05961 0.00019 0.00000 0.00018 0.00018 2.05978 R18 2.64485 -0.00078 0.00000 -0.00346 -0.00344 2.64141 R19 1.84159 0.00017 0.00000 0.00114 0.00114 1.84273 R20 2.69840 -0.00246 0.00000 -0.00948 -0.00948 2.68892 A1 1.89320 -0.00002 0.00000 -0.00240 -0.00240 1.89080 A2 1.88978 0.00028 0.00000 0.00303 0.00303 1.89281 A3 1.91648 -0.00030 0.00000 -0.00100 -0.00100 1.91548 A4 1.90347 0.00005 0.00000 0.00037 0.00037 1.90384 A5 1.91364 0.00003 0.00000 0.00013 0.00013 1.91377 A6 1.94636 -0.00004 0.00000 -0.00016 -0.00016 1.94619 A7 1.94736 -0.00009 0.00000 0.00190 0.00187 1.94924 A8 2.04856 -0.00034 0.00000 -0.00008 0.00002 2.04858 A9 1.90467 0.00012 0.00000 0.00154 0.00155 1.90622 A10 1.84845 0.00038 0.00000 0.00481 0.00477 1.85322 A11 1.90808 -0.00027 0.00000 -0.00686 -0.00681 1.90127 A12 1.79805 0.00020 0.00000 -0.00230 -0.00241 1.79564 A13 1.52343 -0.00056 0.00000 -0.00114 -0.00130 1.52213 A14 2.06151 0.00050 0.00000 0.00814 0.00822 2.06973 A15 2.03625 0.00008 0.00000 0.00076 0.00074 2.03699 A16 1.96488 0.00041 0.00000 0.00315 0.00316 1.96804 A17 1.94283 -0.00019 0.00000 -0.00817 -0.00809 1.93474 A18 1.90520 -0.00027 0.00000 -0.00329 -0.00335 1.90185 A19 2.33671 0.00020 0.00000 -0.00112 -0.00142 2.33529 A20 1.87194 -0.00002 0.00000 0.00080 0.00079 1.87274 A21 1.87933 0.00045 0.00000 0.00210 0.00211 1.88143 A22 1.99895 -0.00008 0.00000 0.00159 0.00159 2.00054 A23 1.87201 -0.00018 0.00000 -0.00401 -0.00401 1.86800 A24 1.91534 0.00029 0.00000 0.00364 0.00363 1.91897 A25 1.92147 -0.00045 0.00000 -0.00443 -0.00443 1.91704 A26 1.93893 0.00015 0.00000 -0.00057 -0.00057 1.93835 A27 1.92264 -0.00015 0.00000 -0.00150 -0.00150 1.92114 A28 1.94463 0.00017 0.00000 0.00153 0.00153 1.94617 A29 1.88765 -0.00019 0.00000 -0.00047 -0.00047 1.88718 A30 1.89348 -0.00022 0.00000 -0.00244 -0.00244 1.89105 A31 1.87438 0.00023 0.00000 0.00351 0.00351 1.87788 A32 1.82299 -0.00043 0.00000 -0.00108 -0.00108 1.82190 A33 1.61301 0.00048 0.00000 0.00174 0.00155 1.61456 A34 1.98611 -0.00080 0.00000 0.00629 0.00629 1.99240 A35 1.83798 -0.00098 0.00000 -0.00154 -0.00154 1.83645 D1 -1.00855 0.00001 0.00000 0.02048 0.02049 -0.98807 D2 1.12872 0.00019 0.00000 0.02870 0.02873 1.15745 D3 -3.11898 0.00032 0.00000 0.02682 0.02678 -3.09221 D4 1.06990 -0.00018 0.00000 0.01701 0.01702 1.08692 D5 -3.07601 0.00000 0.00000 0.02523 0.02526 -3.05075 D6 -1.04053 0.00013 0.00000 0.02335 0.02331 -1.01722 D7 -3.10328 -0.00012 0.00000 0.01745 0.01746 -3.08582 D8 -0.96600 0.00006 0.00000 0.02567 0.02570 -0.94030 D9 1.06947 0.00019 0.00000 0.02379 0.02375 1.09323 D10 2.61546 0.00028 0.00000 0.02310 0.02313 2.63859 D11 -1.67393 0.00052 0.00000 0.02761 0.02760 -1.64633 D12 0.65115 0.00077 0.00000 0.03281 0.03284 0.68399 D13 -1.48045 0.00024 0.00000 0.02961 0.02966 -1.45079 D14 0.51334 0.00048 0.00000 0.03412 0.03413 0.54747 D15 2.83842 0.00073 0.00000 0.03932 0.03937 2.87779 D16 0.52279 0.00016 0.00000 0.02289 0.02292 0.54572 D17 2.51659 0.00041 0.00000 0.02740 0.02740 2.54399 D18 -1.44152 0.00066 0.00000 0.03260 0.03263 -1.40888 D19 -2.97896 0.00016 0.00000 -0.00747 -0.00740 -2.98636 D20 1.16999 0.00036 0.00000 -0.00646 -0.00639 1.16360 D21 -0.78977 -0.00006 0.00000 -0.00811 -0.00798 -0.79775 D22 -0.14618 -0.00013 0.00000 -0.04351 -0.04343 -0.18961 D23 -2.23048 -0.00050 0.00000 -0.05250 -0.05246 -2.28294 D24 1.90693 -0.00030 0.00000 -0.04440 -0.04436 1.86257 D25 -1.23627 0.00063 0.00000 0.14460 0.14464 -1.09163 D26 3.03710 0.00063 0.00000 0.14782 0.14786 -3.09823 D27 0.89375 0.00093 0.00000 0.15088 0.15092 1.04467 D28 0.49931 0.00043 0.00000 0.14926 0.14920 0.64851 D29 -1.51050 0.00043 0.00000 0.15247 0.15242 -1.35808 D30 2.62933 0.00073 0.00000 0.15553 0.15548 2.78481 D31 2.66601 0.00027 0.00000 0.13850 0.13852 2.80453 D32 0.65620 0.00027 0.00000 0.14172 0.14173 0.79793 D33 -1.48715 0.00057 0.00000 0.14478 0.14479 -1.34236 D34 0.88145 -0.00063 0.00000 -0.02279 -0.02285 0.85859 D35 -0.82891 0.00012 0.00000 -0.01716 -0.01708 -0.84599 D36 -3.00854 -0.00007 0.00000 -0.01315 -0.01316 -3.02170 D37 -0.30534 0.00002 0.00000 0.04038 0.04041 -0.26492 D38 0.92141 0.00033 0.00000 0.04846 0.04846 0.96987 D39 3.01274 0.00009 0.00000 0.04653 0.04652 3.05927 D40 -1.19204 0.00039 0.00000 0.05091 0.05091 -1.14113 D41 3.02761 0.00046 0.00000 0.05331 0.05331 3.08092 D42 -1.16425 0.00023 0.00000 0.05137 0.05137 -1.11288 D43 0.91415 0.00053 0.00000 0.05575 0.05576 0.96991 D44 -1.19900 0.00014 0.00000 0.04795 0.04795 -1.15106 D45 0.89233 -0.00009 0.00000 0.04601 0.04601 0.93834 D46 2.97073 0.00021 0.00000 0.05039 0.05039 3.02112 D47 0.62347 0.00005 0.00000 -0.01200 -0.01202 0.61145 D48 -0.07927 0.00012 0.00000 0.01067 0.01067 -0.06860 Item Value Threshold Converged? Maximum Force 0.002464 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.454103 0.001800 NO RMS Displacement 0.098609 0.001200 NO Predicted change in Energy=-6.721251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332212 1.640569 -1.176302 2 1 0 -0.692276 1.953168 -1.367684 3 1 0 0.965314 2.526576 -1.170594 4 1 0 0.647980 0.983043 -1.983331 5 6 0 0.413069 0.949611 0.165053 6 1 0 0.043384 1.588800 0.971768 7 6 0 -0.326909 -0.408405 0.314940 8 1 0 0.572611 -0.727337 1.207268 9 6 0 -1.726338 -0.408998 0.872161 10 1 0 -1.670108 -0.022301 1.890898 11 1 0 -2.056745 -1.445373 0.941906 12 6 0 -2.735966 0.404232 0.060215 13 1 0 -2.761976 0.072622 -0.976941 14 1 0 -3.734238 0.285908 0.478884 15 1 0 -2.496541 1.467504 0.074601 16 8 0 1.767062 0.604373 0.433179 17 8 0 1.700988 -0.199582 1.574699 18 1 0 1.610398 -0.865328 -0.750757 19 8 0 -0.274317 -1.255146 -0.750619 20 8 0 1.035185 -1.458192 -1.268944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088081 0.000000 3 H 1.088971 1.765005 0.000000 4 H 1.087817 1.765347 1.773058 0.000000 5 C 1.511023 2.139671 2.139099 2.161447 0.000000 6 H 2.168019 2.479314 2.513781 3.076539 1.093627 7 C 2.618499 2.922626 3.534228 2.858074 1.553783 8 H 3.368408 3.926247 4.049246 3.620911 1.980864 9 C 3.554512 3.415556 4.476096 3.965980 2.631138 10 H 4.022703 3.934081 4.776501 4.625354 2.874506 11 H 4.440378 4.329672 5.419583 4.665807 3.526958 12 C 3.531462 2.935093 4.440575 3.995272 3.197632 13 H 3.474508 2.823613 4.466775 3.670080 3.486283 14 H 4.594645 3.929771 5.461424 5.074676 4.211786 15 H 3.097831 2.360387 3.828392 3.789169 2.956726 16 O 2.392263 3.333271 2.628641 2.689843 1.422807 17 O 3.581579 4.361153 3.938247 3.894484 2.228561 18 H 2.845060 3.691453 3.478133 2.421149 2.359303 19 O 2.989021 3.293742 4.001810 2.716560 2.484333 20 O 3.178848 3.825081 3.986594 2.572917 2.870695 6 7 8 9 10 6 H 0.000000 7 C 2.134799 0.000000 8 H 2.387473 1.306561 0.000000 9 C 2.670774 1.506286 2.344952 0.000000 10 H 2.525174 2.106396 2.448308 1.091111 0.000000 11 H 3.690208 2.112042 2.738522 1.090002 1.753627 12 C 3.155776 2.555155 3.680062 1.529689 2.160875 13 H 3.737153 2.798195 4.065731 2.173404 3.070129 14 H 4.026275 3.481212 4.483988 2.160839 2.519803 15 H 2.696450 2.878212 3.939538 2.179582 2.490271 16 O 2.056755 2.329038 1.949200 3.663806 3.785737 17 O 2.511869 2.396448 1.298755 3.504850 3.390531 18 H 3.383101 2.257797 2.220339 3.738436 4.295435 19 O 3.339997 1.362040 2.197542 2.336182 3.231990 20 O 3.910067 2.337957 2.622928 3.648445 4.400568 11 12 13 14 15 11 H 0.000000 12 C 2.158647 0.000000 13 H 2.546298 1.089190 0.000000 14 H 2.454731 1.088958 1.763579 0.000000 15 H 3.070911 1.089991 1.766888 1.758268 0.000000 16 O 4.368268 4.522878 4.773195 5.510700 4.364847 17 O 4.009111 4.727030 5.148107 5.565805 4.759068 18 H 4.080379 4.600037 4.477562 5.603793 4.794817 19 O 2.465335 3.077451 2.828893 3.982158 3.609999 20 O 3.801059 4.410994 4.104520 5.370678 4.778902 16 17 18 19 20 16 O 0.000000 17 O 1.397776 0.000000 18 H 1.893745 2.420572 0.000000 19 O 3.004400 3.228490 1.924606 0.000000 20 O 2.772552 3.180204 0.975129 1.422913 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 0.307963 1.490249 -1.368248 2 1 0 -0.721104 1.761160 -1.595296 3 1 0 0.926326 2.381265 -1.466110 4 1 0 0.636418 0.748110 -2.092605 5 6 0 0.397116 0.962547 0.044825 6 1 0 0.015055 1.685542 0.770998 7 6 0 -0.320672 -0.380728 0.352449 8 1 0 0.581924 -0.577938 1.276316 9 6 0 -1.721187 -0.339412 0.905394 10 1 0 -1.673713 0.164792 1.871855 11 1 0 -2.034589 -1.365857 1.095909 12 6 0 -2.742228 0.356202 0.003428 13 1 0 -2.760355 -0.094953 -0.987766 14 1 0 -3.739376 0.271082 0.432708 15 1 0 -2.520436 1.417690 -0.106719 16 8 0 1.756003 0.673708 0.352032 17 8 0 1.700575 0.007952 1.579825 18 1 0 1.626382 -0.926917 -0.651696 19 8 0 -0.251631 -1.345415 -0.606596 20 8 0 1.062243 -1.585886 -1.097096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9861222 1.2643057 1.1941887 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 522.2874557918 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 = 522.2744778398 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998614 -0.049291 -0.011074 0.014768 Ang= -6.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -497.812572701 A.U. after 17 cycles NFock= 17 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 -0.000025130 0.000008655 -0.000014694 2 1 0.000003092 -0.000034071 -0.000027174 3 1 0.000046927 -0.000022773 -0.000010940 4 1 -0.000043220 0.000048828 -0.000005720 5 6 -0.000136072 -0.000059656 0.000115368 6 1 -0.000132894 -0.000007104 0.000062365 7 6 -0.000066383 0.000125013 -0.000046780 8 1 -0.000185818 -0.000164458 0.000198203 9 6 0.000137449 -0.000138493 -0.000072503 10 1 -0.000028751 0.000245907 -0.000082018 11 1 0.000172787 -0.000027493 0.000161131 12 6 0.000026932 -0.000147716 -0.000104529 13 1 0.000028487 -0.000036655 -0.000050516 14 1 0.000008286 0.000070436 0.000050145 15 1 0.000107646 0.000058747 0.000059219 16 8 -0.000052535 -0.000065850 0.000129270 17 8 0.000158971 0.000053113 -0.000200035 18 1 -0.000035438 -0.000115298 -0.000073778 19 8 -0.000051573 0.000104280 -0.000164484 20 8 0.000067237 0.000104589 0.000077470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245907 RMS 0.000099681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433583 RMS 0.000096497 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 --- -0.07655 0.00159 0.00219 0.00280 0.00493 Eigenvalues --- 0.00683 0.01443 0.02605 0.03017 0.03218 Eigenvalues --- 0.03528 0.03829 0.04332 0.04434 0.04509 Eigenvalues --- 0.04583 0.05289 0.05788 0.06377 0.07237 Eigenvalues --- 0.07420 0.09877 0.10790 0.11305 0.11947 Eigenvalues --- 0.12433 0.13603 0.13935 0.15223 0.15833 Eigenvalues --- 0.16859 0.17299 0.18948 0.20026 0.20936 Eigenvalues --- 0.23176 0.24859 0.26951 0.27530 0.29369 Eigenvalues --- 0.30228 0.31563 0.32517 0.32860 0.32915 Eigenvalues --- 0.33078 0.33226 0.33289 0.33652 0.33765 Eigenvalues --- 0.34234 0.35052 0.41384 0.54409 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.74308 -0.59100 -0.12045 0.11157 0.10233 A19 R6 A33 D12 D25 1 -0.08180 0.07134 -0.06694 -0.06212 -0.05986 RFO step: Lambda0=8.425538409D-08 Lambda=-4.43299499D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02073410 RMS(Int)= 0.00022623 Iteration 2 RMS(Cart)= 0.00030117 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05618 -0.00001 0.00000 -0.00009 -0.00009 2.05608 R2 2.05786 0.00001 0.00000 0.00003 0.00003 2.05789 R3 2.05568 -0.00004 0.00000 -0.00013 -0.00013 2.05554 R4 2.85542 0.00005 0.00000 0.00029 0.00029 2.85571 R5 2.06665 0.00009 0.00000 0.00035 0.00035 2.06701 R6 2.93622 -0.00024 0.00000 -0.00132 -0.00132 2.93490 R7 2.68871 0.00002 0.00000 0.00009 0.00009 2.68881 R8 2.46904 0.00005 0.00000 0.00285 0.00285 2.47189 R9 2.84647 -0.00043 0.00000 -0.00194 -0.00194 2.84453 R10 2.57388 0.00007 0.00000 -0.00031 -0.00031 2.57358 R11 2.45429 0.00008 0.00000 -0.00129 -0.00129 2.45300 R12 2.06190 0.00001 0.00000 -0.00004 -0.00004 2.06186 R13 2.05981 -0.00002 0.00000 -0.00007 -0.00007 2.05974 R14 2.89069 -0.00012 0.00000 -0.00013 -0.00013 2.89056 R15 2.05827 0.00006 0.00000 -0.00007 -0.00007 2.05820 R16 2.05783 0.00000 0.00000 -0.00003 -0.00003 2.05781 R17 2.05978 0.00008 0.00000 0.00033 0.00033 2.06011 R18 2.64141 -0.00011 0.00000 -0.00065 -0.00065 2.64076 R19 1.84273 -0.00013 0.00000 -0.00069 -0.00069 1.84204 R20 2.68892 0.00003 0.00000 0.00051 0.00051 2.68942 A1 1.89080 0.00003 0.00000 0.00053 0.00053 1.89133 A2 1.89281 -0.00005 0.00000 -0.00074 -0.00074 1.89207 A3 1.91548 0.00001 0.00000 0.00063 0.00063 1.91611 A4 1.90384 -0.00003 0.00000 -0.00044 -0.00044 1.90340 A5 1.91377 -0.00002 0.00000 -0.00026 -0.00026 1.91351 A6 1.94619 0.00006 0.00000 0.00027 0.00027 1.94647 A7 1.94924 0.00001 0.00000 0.00014 0.00013 1.94937 A8 2.04858 0.00002 0.00000 0.00021 0.00021 2.04880 A9 1.90622 0.00000 0.00000 -0.00110 -0.00110 1.90512 A10 1.85322 -0.00005 0.00000 -0.00063 -0.00063 1.85259 A11 1.90127 0.00004 0.00000 0.00152 0.00152 1.90279 A12 1.79564 -0.00003 0.00000 0.00001 0.00001 1.79565 A13 1.52213 0.00012 0.00000 0.00101 0.00101 1.52314 A14 2.06973 -0.00028 0.00000 -0.00208 -0.00208 2.06765 A15 2.03699 0.00008 0.00000 0.00027 0.00027 2.03726 A16 1.96804 -0.00002 0.00000 -0.00256 -0.00256 1.96548 A17 1.93474 -0.00002 0.00000 0.00162 0.00162 1.93636 A18 1.90185 0.00013 0.00000 0.00154 0.00154 1.90339 A19 2.33529 -0.00016 0.00000 -0.00187 -0.00188 2.33341 A20 1.87274 0.00010 0.00000 -0.00120 -0.00121 1.87153 A21 1.88143 0.00005 0.00000 0.00165 0.00165 1.88309 A22 2.00054 -0.00034 0.00000 -0.00276 -0.00276 1.99778 A23 1.86800 -0.00003 0.00000 0.00100 0.00100 1.86900 A24 1.91897 0.00001 0.00000 -0.00179 -0.00180 1.91717 A25 1.91704 0.00021 0.00000 0.00330 0.00331 1.92035 A26 1.93835 -0.00001 0.00000 0.00051 0.00051 1.93887 A27 1.92114 0.00005 0.00000 0.00098 0.00098 1.92212 A28 1.94617 -0.00017 0.00000 -0.00296 -0.00296 1.94320 A29 1.88718 0.00004 0.00000 0.00166 0.00165 1.88883 A30 1.89105 0.00007 0.00000 0.00032 0.00032 1.89137 A31 1.87788 0.00003 0.00000 -0.00041 -0.00041 1.87747 A32 1.82190 0.00008 0.00000 0.00121 0.00120 1.82311 A33 1.61456 0.00002 0.00000 0.00161 0.00161 1.61617 A34 1.99240 0.00007 0.00000 -0.00019 -0.00019 1.99221 A35 1.83645 0.00009 0.00000 0.00048 0.00048 1.83692 D1 -0.98807 0.00003 0.00000 0.00432 0.00432 -0.98375 D2 1.15745 -0.00001 0.00000 0.00373 0.00374 1.16119 D3 -3.09221 -0.00003 0.00000 0.00306 0.00306 -3.08915 D4 1.08692 0.00005 0.00000 0.00520 0.00520 1.09211 D5 -3.05075 0.00002 0.00000 0.00461 0.00461 -3.04614 D6 -1.01722 -0.00001 0.00000 0.00394 0.00394 -1.01329 D7 -3.08582 0.00004 0.00000 0.00465 0.00465 -3.08117 D8 -0.94030 0.00001 0.00000 0.00407 0.00407 -0.93623 D9 1.09323 -0.00002 0.00000 0.00340 0.00339 1.09662 D10 2.63859 0.00002 0.00000 -0.00099 -0.00099 2.63760 D11 -1.64633 0.00001 0.00000 -0.00376 -0.00376 -1.65009 D12 0.68399 -0.00003 0.00000 -0.00339 -0.00339 0.68060 D13 -1.45079 0.00001 0.00000 -0.00118 -0.00118 -1.45198 D14 0.54747 0.00000 0.00000 -0.00396 -0.00396 0.54351 D15 2.87779 -0.00003 0.00000 -0.00358 -0.00358 2.87421 D16 0.54572 0.00003 0.00000 0.00026 0.00027 0.54598 D17 2.54399 0.00002 0.00000 -0.00251 -0.00251 2.54148 D18 -1.40888 -0.00002 0.00000 -0.00213 -0.00213 -1.41102 D19 -2.98636 0.00000 0.00000 0.00233 0.00233 -2.98403 D20 1.16360 -0.00004 0.00000 0.00189 0.00189 1.16549 D21 -0.79775 0.00001 0.00000 0.00201 0.00201 -0.79574 D22 -0.18961 -0.00013 0.00000 -0.00369 -0.00369 -0.19330 D23 -2.28294 0.00013 0.00000 -0.00140 -0.00140 -2.28434 D24 1.86257 -0.00001 0.00000 -0.00276 -0.00276 1.85982 D25 -1.09163 0.00015 0.00000 0.04218 0.04217 -1.04946 D26 -3.09823 0.00010 0.00000 0.04081 0.04081 -3.05742 D27 1.04467 0.00002 0.00000 0.03717 0.03717 1.08183 D28 0.64851 0.00013 0.00000 0.04077 0.04077 0.68928 D29 -1.35808 0.00009 0.00000 0.03940 0.03940 -1.31868 D30 2.78481 0.00000 0.00000 0.03576 0.03576 2.82057 D31 2.80453 0.00019 0.00000 0.04221 0.04221 2.84674 D32 0.79793 0.00014 0.00000 0.04084 0.04084 0.83878 D33 -1.34236 0.00006 0.00000 0.03720 0.03720 -1.30516 D34 0.85859 0.00015 0.00000 0.00397 0.00397 0.86257 D35 -0.84599 -0.00001 0.00000 0.00172 0.00172 -0.84427 D36 -3.02170 -0.00006 0.00000 0.00279 0.00279 -3.01891 D37 -0.26492 0.00014 0.00000 0.00500 0.00500 -0.25992 D38 0.96987 0.00001 0.00000 0.00258 0.00258 0.97245 D39 3.05927 0.00008 0.00000 0.00561 0.00561 3.06488 D40 -1.14113 0.00004 0.00000 0.00384 0.00384 -1.13729 D41 3.08092 -0.00008 0.00000 -0.00226 -0.00226 3.07865 D42 -1.11288 -0.00001 0.00000 0.00077 0.00077 -1.11210 D43 0.96991 -0.00005 0.00000 -0.00100 -0.00100 0.96892 D44 -1.15106 0.00002 0.00000 -0.00014 -0.00014 -1.15120 D45 0.93834 0.00009 0.00000 0.00289 0.00289 0.94123 D46 3.02112 0.00005 0.00000 0.00112 0.00112 3.02225 D47 0.61145 -0.00006 0.00000 -0.00293 -0.00293 0.60851 D48 -0.06860 0.00005 0.00000 -0.00044 -0.00044 -0.06904 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.091478 0.001800 NO RMS Displacement 0.020738 0.001200 NO Predicted change in Energy=-2.245197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337276 1.650273 -1.165546 2 1 0 -0.685015 1.972759 -1.351930 3 1 0 0.978484 2.530424 -1.156676 4 1 0 0.644350 0.995329 -1.977916 5 6 0 0.417140 0.950303 0.171362 6 1 0 0.051521 1.585941 0.982973 7 6 0 -0.328868 -0.404369 0.314207 8 1 0 0.571968 -0.735287 1.203045 9 6 0 -1.724278 -0.398999 0.878657 10 1 0 -1.664617 0.020628 1.884056 11 1 0 -2.047462 -1.434747 0.982599 12 6 0 -2.740673 0.386043 0.047763 13 1 0 -2.770473 0.024214 -0.979098 14 1 0 -3.736473 0.279530 0.475359 15 1 0 -2.501982 1.449615 0.030431 16 8 0 1.770232 0.596469 0.433021 17 8 0 1.704981 -0.217069 1.567354 18 1 0 1.602116 -0.869105 -0.760366 19 8 0 -0.286110 -1.243142 -0.757868 20 8 0 1.020673 -1.453063 -1.281025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088033 0.000000 3 H 1.088987 1.765317 0.000000 4 H 1.087746 1.764778 1.772737 0.000000 5 C 1.511178 2.140229 2.139059 2.161723 0.000000 6 H 2.168393 2.478686 2.515831 3.076870 1.093812 7 C 2.618200 2.924652 3.533508 2.856595 1.553083 8 H 3.369896 3.929557 4.049494 3.621986 1.982310 9 C 3.553630 3.417721 4.475380 3.964159 2.628032 10 H 3.995421 3.904106 4.746695 4.603933 2.851549 11 H 4.451837 4.349412 5.427286 4.681428 3.524320 12 C 3.541775 2.950006 4.458831 3.991614 3.210210 13 H 3.512397 2.878362 4.513015 3.688050 3.513129 14 H 4.600754 3.939214 5.473654 5.071739 4.218394 15 H 3.087396 2.342215 3.832886 3.760218 2.964869 16 O 2.391502 3.332936 2.625678 2.690598 1.422857 17 O 3.581386 4.362299 3.936605 3.894071 2.229369 18 H 2.848027 3.695553 3.478904 2.424017 2.362738 19 O 2.987752 3.294549 3.999755 2.713858 2.483793 20 O 3.179790 3.827618 3.985651 2.573305 2.872255 6 7 8 9 10 6 H 0.000000 7 C 2.133841 0.000000 8 H 2.389015 1.308070 0.000000 9 C 2.665395 1.505258 2.343302 0.000000 10 H 2.491443 2.104584 2.457132 1.091089 0.000000 11 H 3.678354 2.112343 2.720157 1.089966 1.754227 12 C 3.179736 2.551969 3.683158 1.529619 2.159490 13 H 3.775230 2.796024 4.063311 2.173680 3.069296 14 H 4.038970 3.479290 4.485760 2.161476 2.518739 15 H 2.728791 2.870577 3.949430 2.177541 2.485782 16 O 2.058025 2.328522 1.949960 3.660758 3.772967 17 O 2.515210 2.396248 1.298071 3.502460 3.392785 18 H 3.386861 2.258182 2.221282 3.737953 4.296060 19 O 3.338896 1.361878 2.199862 2.336476 3.236844 20 O 3.911584 2.337902 2.624337 3.648292 4.404576 11 12 13 14 15 11 H 0.000000 12 C 2.160958 0.000000 13 H 2.549424 1.089152 0.000000 14 H 2.459430 1.088945 1.764593 0.000000 15 H 3.071280 1.090165 1.767203 1.758132 0.000000 16 O 4.359204 4.532214 4.789525 5.515980 4.375129 17 O 3.988171 4.736745 5.154835 5.572117 4.778966 18 H 4.083784 4.592199 4.468265 5.598831 4.779691 19 O 2.483606 3.054205 2.797712 3.967919 3.575255 20 O 3.812844 4.392689 4.079987 5.358844 4.749165 16 17 18 19 20 16 O 0.000000 17 O 1.397431 0.000000 18 H 1.897457 2.419507 0.000000 19 O 3.005149 3.228611 1.924917 0.000000 20 O 2.774954 3.179500 0.974765 1.423181 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 0.317712 1.495683 -1.362892 2 1 0 -0.708599 1.781223 -1.584182 3 1 0 0.948255 2.378033 -1.461719 4 1 0 0.631797 0.751329 -2.091232 5 6 0 0.407461 0.962867 0.048387 6 1 0 0.035068 1.687271 0.778447 7 6 0 -0.321981 -0.373479 0.355244 8 1 0 0.583742 -0.584203 1.275194 9 6 0 -1.716746 -0.316695 0.918457 10 1 0 -1.661073 0.221675 1.865839 11 1 0 -2.027287 -1.336136 1.147213 12 6 0 -2.743440 0.350424 0.001622 13 1 0 -2.769973 -0.132806 -0.974102 14 1 0 -3.737420 0.284399 0.441446 15 1 0 -2.517628 1.406916 -0.144293 16 8 0 1.765008 0.659201 0.347346 17 8 0 1.710807 -0.012473 1.571572 18 1 0 1.613316 -0.941357 -0.660397 19 8 0 -0.270252 -1.334731 -0.608100 20 8 0 1.038407 -1.590640 -1.105458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9904379 1.2628608 1.1945469 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 522.3463213919 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 = 522.3333557140 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000415 -0.001846 0.003363 Ang= -0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812593730 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 0.000007123 -0.000003947 0.000011302 2 1 -0.000002914 0.000017494 0.000015558 3 1 -0.000007703 0.000007585 -0.000000295 4 1 0.000015239 -0.000043107 0.000005259 5 6 0.000065953 0.000016430 -0.000007222 6 1 0.000075945 -0.000003380 -0.000015534 7 6 0.000066062 -0.000018299 0.000064437 8 1 -0.000014564 0.000030763 -0.000108542 9 6 -0.000065755 0.000031745 -0.000000075 10 1 -0.000004790 -0.000047875 0.000024688 11 1 -0.000024496 -0.000005149 -0.000012138 12 6 -0.000036645 0.000018862 0.000002552 13 1 -0.000029678 -0.000004149 0.000020747 14 1 -0.000006091 -0.000015324 -0.000008973 15 1 -0.000041130 -0.000028887 -0.000046112 16 8 0.000029824 0.000032439 -0.000038240 17 8 -0.000029699 -0.000013980 0.000058209 18 1 0.000018399 0.000138244 0.000066491 19 8 0.000140142 -0.000029513 0.000020193 20 8 -0.000155222 -0.000079953 -0.000052306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155222 RMS 0.000048031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187891 RMS 0.000053378 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07675 0.00154 0.00197 0.00240 0.00487 Eigenvalues --- 0.00661 0.01428 0.02605 0.03015 0.03207 Eigenvalues --- 0.03529 0.03821 0.04332 0.04433 0.04507 Eigenvalues --- 0.04580 0.05289 0.05776 0.06381 0.07237 Eigenvalues --- 0.07409 0.09878 0.10784 0.11294 0.11946 Eigenvalues --- 0.12433 0.13604 0.13925 0.15223 0.15833 Eigenvalues --- 0.16863 0.17287 0.18949 0.20017 0.20946 Eigenvalues --- 0.23171 0.24857 0.26951 0.27518 0.29307 Eigenvalues --- 0.30229 0.31567 0.32517 0.32862 0.32915 Eigenvalues --- 0.33078 0.33224 0.33286 0.33652 0.33767 Eigenvalues --- 0.34233 0.35046 0.41385 0.54421 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.74318 -0.58998 -0.12104 0.11220 0.10373 A19 R6 A33 D12 D25 1 -0.08254 0.07057 -0.06683 -0.06360 -0.05943 RFO step: Lambda0=6.248651110D-10 Lambda=-3.36633590D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514023 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 0.00000 0.00000 0.00002 0.00002 2.05611 R2 2.05789 0.00000 0.00000 0.00001 0.00001 2.05790 R3 2.05554 0.00003 0.00000 0.00008 0.00008 2.05562 R4 2.85571 -0.00004 0.00000 -0.00009 -0.00009 2.85562 R5 2.06701 -0.00004 0.00000 -0.00020 -0.00020 2.06681 R6 2.93490 0.00010 0.00000 0.00038 0.00038 2.93528 R7 2.68881 -0.00001 0.00000 0.00018 0.00018 2.68898 R8 2.47189 -0.00007 0.00000 -0.00056 -0.00056 2.47133 R9 2.84453 0.00019 0.00000 0.00042 0.00042 2.84495 R10 2.57358 -0.00004 0.00000 0.00002 0.00002 2.57360 R11 2.45300 0.00000 0.00000 -0.00014 -0.00014 2.45286 R12 2.06186 0.00000 0.00000 -0.00001 -0.00001 2.06185 R13 2.05974 0.00001 0.00000 0.00010 0.00010 2.05984 R14 2.89056 0.00008 0.00000 0.00014 0.00014 2.89070 R15 2.05820 -0.00002 0.00000 -0.00008 -0.00008 2.05812 R16 2.05781 0.00000 0.00000 0.00003 0.00003 2.05784 R17 2.06011 -0.00003 0.00000 -0.00013 -0.00013 2.05999 R18 2.64076 0.00002 0.00000 0.00032 0.00032 2.64109 R19 1.84204 0.00013 0.00000 0.00059 0.00059 1.84263 R20 2.68942 -0.00014 0.00000 -0.00057 -0.00057 2.68885 A1 1.89133 -0.00001 0.00000 -0.00015 -0.00015 1.89118 A2 1.89207 0.00003 0.00000 0.00022 0.00022 1.89229 A3 1.91611 0.00000 0.00000 -0.00014 -0.00014 1.91597 A4 1.90340 0.00002 0.00000 0.00011 0.00011 1.90351 A5 1.91351 0.00001 0.00000 0.00005 0.00005 1.91356 A6 1.94647 -0.00005 0.00000 -0.00010 -0.00010 1.94637 A7 1.94937 0.00001 0.00000 0.00022 0.00022 1.94959 A8 2.04880 -0.00003 0.00000 -0.00017 -0.00017 2.04863 A9 1.90512 -0.00001 0.00000 0.00007 0.00007 1.90520 A10 1.85259 0.00003 0.00000 0.00064 0.00064 1.85322 A11 1.90279 -0.00003 0.00000 -0.00057 -0.00057 1.90222 A12 1.79565 0.00002 0.00000 -0.00028 -0.00028 1.79537 A13 1.52314 -0.00006 0.00000 -0.00039 -0.00039 1.52275 A14 2.06765 0.00016 0.00000 0.00151 0.00151 2.06917 A15 2.03726 -0.00006 0.00000 -0.00041 -0.00041 2.03684 A16 1.96548 0.00001 0.00000 0.00059 0.00059 1.96607 A17 1.93636 0.00001 0.00000 -0.00101 -0.00101 1.93535 A18 1.90339 -0.00006 0.00000 -0.00040 -0.00040 1.90298 A19 2.33341 0.00008 0.00000 0.00061 0.00061 2.33403 A20 1.87153 -0.00006 0.00000 0.00014 0.00014 1.87166 A21 1.88309 -0.00004 0.00000 -0.00059 -0.00059 1.88249 A22 1.99778 0.00017 0.00000 0.00111 0.00111 1.99889 A23 1.86900 0.00001 0.00000 -0.00041 -0.00041 1.86859 A24 1.91717 0.00000 0.00000 0.00073 0.00073 1.91790 A25 1.92035 -0.00010 0.00000 -0.00106 -0.00106 1.91929 A26 1.93887 0.00001 0.00000 -0.00015 -0.00015 1.93872 A27 1.92212 -0.00002 0.00000 -0.00039 -0.00039 1.92173 A28 1.94320 0.00008 0.00000 0.00091 0.00091 1.94411 A29 1.88883 -0.00002 0.00000 -0.00031 -0.00031 1.88852 A30 1.89137 -0.00003 0.00000 -0.00016 -0.00016 1.89121 A31 1.87747 -0.00002 0.00000 0.00006 0.00006 1.87754 A32 1.82311 -0.00004 0.00000 -0.00037 -0.00037 1.82274 A33 1.61617 -0.00001 0.00000 -0.00038 -0.00038 1.61579 A34 1.99221 -0.00008 0.00000 0.00031 0.00031 1.99252 A35 1.83692 -0.00012 0.00000 -0.00044 -0.00044 1.83649 D1 -0.98375 -0.00001 0.00000 0.00209 0.00209 -0.98166 D2 1.16119 0.00001 0.00000 0.00303 0.00303 1.16422 D3 -3.08915 0.00002 0.00000 0.00261 0.00261 -3.08653 D4 1.09211 -0.00002 0.00000 0.00186 0.00186 1.09397 D5 -3.04614 0.00001 0.00000 0.00280 0.00280 -3.04334 D6 -1.01329 0.00001 0.00000 0.00238 0.00238 -1.01090 D7 -3.08117 -0.00002 0.00000 0.00197 0.00197 -3.07920 D8 -0.93623 0.00001 0.00000 0.00290 0.00290 -0.93333 D9 1.09662 0.00001 0.00000 0.00249 0.00249 1.09911 D10 2.63760 -0.00002 0.00000 0.00048 0.00048 2.63808 D11 -1.65009 -0.00001 0.00000 0.00124 0.00124 -1.64886 D12 0.68060 0.00001 0.00000 0.00189 0.00189 0.68249 D13 -1.45198 0.00000 0.00000 0.00120 0.00120 -1.45078 D14 0.54351 0.00001 0.00000 0.00195 0.00195 0.54546 D15 2.87421 0.00003 0.00000 0.00260 0.00260 2.87681 D16 0.54598 -0.00001 0.00000 0.00069 0.00069 0.54667 D17 2.54148 0.00000 0.00000 0.00144 0.00144 2.54292 D18 -1.41102 0.00002 0.00000 0.00210 0.00210 -1.40892 D19 -2.98403 0.00001 0.00000 -0.00053 -0.00053 -2.98456 D20 1.16549 0.00002 0.00000 -0.00049 -0.00049 1.16499 D21 -0.79574 -0.00001 0.00000 -0.00086 -0.00086 -0.79660 D22 -0.19330 0.00006 0.00000 -0.00043 -0.00043 -0.19374 D23 -2.28434 -0.00009 0.00000 -0.00203 -0.00203 -2.28636 D24 1.85982 -0.00003 0.00000 -0.00119 -0.00119 1.85863 D25 -1.04946 -0.00002 0.00000 0.00547 0.00547 -1.04399 D26 -3.05742 0.00001 0.00000 0.00617 0.00617 -3.05125 D27 1.08183 0.00004 0.00000 0.00723 0.00723 1.08906 D28 0.68928 -0.00001 0.00000 0.00613 0.00613 0.69541 D29 -1.31868 0.00002 0.00000 0.00683 0.00683 -1.31185 D30 2.82057 0.00006 0.00000 0.00788 0.00789 2.82846 D31 2.84674 -0.00003 0.00000 0.00495 0.00495 2.85168 D32 0.83878 0.00000 0.00000 0.00565 0.00565 0.84443 D33 -1.30516 0.00004 0.00000 0.00671 0.00671 -1.29845 D34 0.86257 -0.00014 0.00000 -0.00126 -0.00126 0.86130 D35 -0.84427 -0.00004 0.00000 -0.00004 -0.00004 -0.84431 D36 -3.01891 -0.00002 0.00000 0.00018 0.00018 -3.01873 D37 -0.25992 -0.00007 0.00000 -0.00010 -0.00010 -0.26002 D38 0.97245 0.00001 0.00000 0.00220 0.00220 0.97465 D39 3.06488 -0.00002 0.00000 0.00147 0.00147 3.06635 D40 -1.13729 -0.00001 0.00000 0.00188 0.00188 -1.13541 D41 3.07865 0.00005 0.00000 0.00369 0.00369 3.08235 D42 -1.11210 0.00002 0.00000 0.00296 0.00296 -1.10914 D43 0.96892 0.00003 0.00000 0.00337 0.00337 0.97229 D44 -1.15120 0.00001 0.00000 0.00299 0.00299 -1.14821 D45 0.94123 -0.00002 0.00000 0.00226 0.00226 0.94349 D46 3.02225 -0.00001 0.00000 0.00267 0.00267 3.02492 D47 0.60851 0.00003 0.00000 0.00053 0.00053 0.60905 D48 -0.06904 -0.00010 0.00000 -0.00466 -0.00466 -0.07370 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.021674 0.001800 NO RMS Displacement 0.005139 0.001200 NO Predicted change in Energy=-1.682847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339823 1.652256 -1.163540 2 1 0 -0.681411 1.979962 -1.346664 3 1 0 0.985267 2.529325 -1.155724 4 1 0 0.641482 0.996387 -1.977249 5 6 0 0.419920 0.950808 0.172524 6 1 0 0.057883 1.586599 0.985479 7 6 0 -0.329224 -0.402416 0.314852 8 1 0 0.571656 -0.735704 1.202325 9 6 0 -1.724794 -0.396439 0.879498 10 1 0 -1.665677 0.027234 1.883227 11 1 0 -2.045924 -1.432411 0.988040 12 6 0 -2.743976 0.381716 0.045413 13 1 0 -2.775426 0.012744 -0.978811 14 1 0 -3.738699 0.276078 0.475762 15 1 0 -2.507611 1.445576 0.019994 16 8 0 1.772526 0.593005 0.431795 17 8 0 1.706335 -0.220897 1.566024 18 1 0 1.599971 -0.865436 -0.763372 19 8 0 -0.287652 -1.240686 -0.757677 20 8 0 1.018321 -1.451956 -1.281494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088046 0.000000 3 H 1.088994 1.765239 0.000000 4 H 1.087789 1.764966 1.772848 0.000000 5 C 1.511130 2.140098 2.139060 2.161641 0.000000 6 H 2.168429 2.477939 2.516649 3.076799 1.093708 7 C 2.618195 2.925816 3.533495 2.855284 1.553283 8 H 3.369483 3.929677 4.048689 3.621423 1.981876 9 C 3.554406 3.419317 4.477349 3.962352 2.629579 10 H 3.993184 3.900529 4.745860 4.600599 2.851177 11 H 4.453792 4.353967 5.429475 4.681256 3.524938 12 C 3.547627 2.957439 4.467909 3.991279 3.217182 13 H 3.525181 2.896578 4.528497 3.693196 3.523602 14 H 4.606031 3.946070 5.482219 5.071695 4.223900 15 H 3.090526 2.342719 3.841487 3.756000 2.972962 16 O 2.391598 3.332922 2.624753 2.691740 1.422950 17 O 3.581421 4.362208 3.935934 3.894929 2.229259 18 H 2.843744 3.693402 3.472205 2.420451 2.359483 19 O 2.987903 3.297655 3.998969 2.712037 2.483663 20 O 3.179686 3.830326 3.983404 2.573026 2.871503 6 7 8 9 10 6 H 0.000000 7 C 2.134426 0.000000 8 H 2.388321 1.307774 0.000000 9 C 2.668634 1.505482 2.343715 0.000000 10 H 2.491632 2.104876 2.459951 1.091084 0.000000 11 H 3.679733 2.112139 2.717176 1.090021 1.753998 12 C 3.191533 2.553133 3.685171 1.529691 2.160080 13 H 3.789867 2.798183 4.064540 2.173608 3.069692 14 H 4.048619 3.480052 4.486731 2.161271 2.517996 15 H 2.744779 2.871826 3.954463 2.178203 2.488411 16 O 2.057619 2.328495 1.949685 3.662060 3.774651 17 O 2.514253 2.396222 1.297998 3.503538 3.395976 18 H 3.383636 2.258041 2.222211 3.738053 4.297185 19 O 3.339391 1.361890 2.198869 2.336338 3.237429 20 O 3.910809 2.337891 2.623334 3.648107 4.405373 11 12 13 14 15 11 H 0.000000 12 C 2.160296 0.000000 13 H 2.547381 1.089111 0.000000 14 H 2.459034 1.088960 1.764375 0.000000 15 H 3.071332 1.090098 1.767015 1.758132 0.000000 16 O 4.358014 4.537920 4.796913 5.520505 4.383609 17 O 3.985133 4.741378 5.159162 5.575307 4.787973 18 H 4.084294 4.591230 4.467853 5.598205 4.777726 19 O 2.485118 3.051339 2.794461 3.966317 3.570574 20 O 3.813236 4.390662 4.077927 5.357545 4.745710 16 17 18 19 20 16 O 0.000000 17 O 1.397603 0.000000 18 H 1.893476 2.419262 0.000000 19 O 3.003598 3.227311 1.924568 0.000000 20 O 2.772372 3.177614 0.975075 1.422879 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 0.321548 1.505996 -1.351998 2 1 0 -0.703482 1.799713 -1.568535 3 1 0 0.957410 2.385020 -1.446369 4 1 0 0.629054 0.764587 -2.086190 5 6 0 0.411384 0.962902 0.055301 6 1 0 0.043721 1.683637 0.791210 7 6 0 -0.322749 -0.373049 0.353585 8 1 0 0.583103 -0.593009 1.270821 9 6 0 -1.717412 -0.317365 0.917759 10 1 0 -1.661335 0.218965 1.866269 11 1 0 -2.027066 -1.337475 1.144989 12 6 0 -2.746321 0.349364 0.003006 13 1 0 -2.775361 -0.134677 -0.972198 14 1 0 -3.739156 0.283074 0.445407 15 1 0 -2.521601 1.405786 -0.144598 16 8 0 1.768213 0.651526 0.349996 17 8 0 1.712677 -0.027926 1.570059 18 1 0 1.609676 -0.935828 -0.670015 19 8 0 -0.273734 -1.328030 -0.616133 20 8 0 1.033637 -1.583930 -1.116012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9927353 1.2613318 1.1938934 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 522.3186843940 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 = 522.3057345777 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003354 -0.000235 0.000879 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812594394 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 -0.000002713 -0.000004299 0.000000289 2 1 -0.000012561 -0.000003555 0.000001661 3 1 -0.000004613 0.000000380 -0.000000726 4 1 -0.000000815 -0.000003669 0.000000502 5 6 0.000001377 -0.000002871 0.000001362 6 1 -0.000011267 0.000002283 -0.000001172 7 6 -0.000017964 -0.000000482 -0.000020629 8 1 0.000013684 0.000007080 0.000038826 9 6 0.000011598 -0.000008042 0.000005697 10 1 -0.000001693 0.000003691 -0.000003772 11 1 0.000001994 0.000000077 0.000001450 12 6 0.000012446 -0.000004327 0.000000150 13 1 0.000000718 -0.000004127 -0.000000707 14 1 0.000001070 -0.000001877 0.000000264 15 1 0.000016888 0.000005979 -0.000007575 16 8 -0.000011778 0.000009105 0.000010519 17 8 -0.000003984 -0.000002560 -0.000018544 18 1 -0.000019578 -0.000025793 -0.000046191 19 8 -0.000038441 0.000008262 -0.000001809 20 8 0.000065633 0.000024744 0.000040405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065633 RMS 0.000016176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068485 RMS 0.000015305 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07691 0.00114 0.00177 0.00225 0.00497 Eigenvalues --- 0.00651 0.01429 0.02604 0.03023 0.03219 Eigenvalues --- 0.03531 0.03835 0.04332 0.04433 0.04512 Eigenvalues --- 0.04580 0.05288 0.05771 0.06373 0.07238 Eigenvalues --- 0.07411 0.09889 0.10783 0.11306 0.11946 Eigenvalues --- 0.12433 0.13602 0.13947 0.15223 0.15834 Eigenvalues --- 0.16860 0.17290 0.18948 0.20043 0.20953 Eigenvalues --- 0.23173 0.24866 0.26954 0.27523 0.29343 Eigenvalues --- 0.30228 0.31568 0.32517 0.32860 0.32916 Eigenvalues --- 0.33078 0.33224 0.33289 0.33653 0.33768 Eigenvalues --- 0.34235 0.35056 0.41401 0.54415 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.74305 -0.59017 -0.12100 0.11209 0.10310 A19 R6 A33 D12 D25 1 -0.08225 0.07072 -0.06693 -0.06449 -0.06188 RFO step: Lambda0=3.025611026D-09 Lambda=-2.74824340D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093311 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05611 0.00001 0.00000 0.00001 0.00001 2.05612 R2 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R3 2.05562 0.00000 0.00000 0.00002 0.00002 2.05565 R4 2.85562 -0.00001 0.00000 0.00000 0.00000 2.85562 R5 2.06681 0.00000 0.00000 0.00001 0.00001 2.06682 R6 2.93528 -0.00003 0.00000 -0.00003 -0.00003 2.93525 R7 2.68898 -0.00001 0.00000 -0.00005 -0.00005 2.68893 R8 2.47133 0.00002 0.00000 0.00012 0.00012 2.47146 R9 2.84495 -0.00004 0.00000 -0.00010 -0.00010 2.84485 R10 2.57360 0.00001 0.00000 -0.00001 -0.00001 2.57359 R11 2.45286 -0.00001 0.00000 0.00010 0.00010 2.45296 R12 2.06185 0.00000 0.00000 -0.00001 -0.00001 2.06184 R13 2.05984 0.00000 0.00000 -0.00001 -0.00001 2.05983 R14 2.89070 -0.00001 0.00000 -0.00002 -0.00002 2.89067 R15 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R16 2.05784 0.00000 0.00000 -0.00001 -0.00001 2.05783 R17 2.05999 0.00001 0.00000 0.00003 0.00003 2.06002 R18 2.64109 0.00000 0.00000 -0.00009 -0.00009 2.64100 R19 1.84263 -0.00005 0.00000 -0.00011 -0.00011 1.84251 R20 2.68885 0.00004 0.00000 0.00022 0.00022 2.68907 A1 1.89118 0.00000 0.00000 0.00000 0.00000 1.89119 A2 1.89229 0.00000 0.00000 -0.00002 -0.00002 1.89227 A3 1.91597 -0.00001 0.00000 0.00000 0.00000 1.91597 A4 1.90351 0.00000 0.00000 0.00003 0.00003 1.90354 A5 1.91356 0.00000 0.00000 0.00003 0.00003 1.91359 A6 1.94637 0.00000 0.00000 -0.00004 -0.00004 1.94633 A7 1.94959 0.00000 0.00000 0.00005 0.00005 1.94964 A8 2.04863 -0.00002 0.00000 -0.00017 -0.00017 2.04845 A9 1.90520 0.00001 0.00000 -0.00003 -0.00003 1.90516 A10 1.85322 0.00000 0.00000 0.00004 0.00004 1.85326 A11 1.90222 0.00000 0.00000 0.00012 0.00012 1.90235 A12 1.79537 0.00000 0.00000 0.00001 0.00001 1.79539 A13 1.52275 0.00001 0.00000 0.00006 0.00006 1.52281 A14 2.06917 -0.00004 0.00000 -0.00041 -0.00041 2.06875 A15 2.03684 0.00001 0.00000 -0.00015 -0.00015 2.03669 A16 1.96607 0.00000 0.00000 0.00027 0.00027 1.96634 A17 1.93535 0.00000 0.00000 0.00016 0.00016 1.93551 A18 1.90298 0.00001 0.00000 0.00014 0.00014 1.90312 A19 2.33403 -0.00002 0.00000 -0.00020 -0.00020 2.33382 A20 1.87166 0.00002 0.00000 -0.00002 -0.00002 1.87164 A21 1.88249 0.00003 0.00000 0.00022 0.00022 1.88272 A22 1.99889 -0.00007 0.00000 -0.00034 -0.00034 1.99855 A23 1.86859 -0.00001 0.00000 0.00009 0.00009 1.86867 A24 1.91790 0.00001 0.00000 -0.00010 -0.00010 1.91781 A25 1.91929 0.00002 0.00000 0.00017 0.00017 1.91946 A26 1.93872 0.00000 0.00000 0.00000 0.00000 1.93872 A27 1.92173 0.00000 0.00000 0.00010 0.00010 1.92183 A28 1.94411 -0.00002 0.00000 -0.00015 -0.00015 1.94396 A29 1.88852 0.00000 0.00000 0.00006 0.00006 1.88858 A30 1.89121 0.00000 0.00000 -0.00007 -0.00007 1.89114 A31 1.87754 0.00001 0.00000 0.00007 0.00007 1.87761 A32 1.82274 0.00001 0.00000 0.00007 0.00007 1.82281 A33 1.61579 0.00000 0.00000 0.00014 0.00014 1.61593 A34 1.99252 0.00001 0.00000 -0.00007 -0.00007 1.99244 A35 1.83649 0.00003 0.00000 0.00008 0.00008 1.83657 D1 -0.98166 0.00001 0.00000 0.00085 0.00085 -0.98081 D2 1.16422 0.00000 0.00000 0.00081 0.00081 1.16502 D3 -3.08653 0.00000 0.00000 0.00069 0.00069 -3.08585 D4 1.09397 0.00000 0.00000 0.00087 0.00087 1.09484 D5 -3.04334 0.00000 0.00000 0.00083 0.00083 -3.04251 D6 -1.01090 -0.00001 0.00000 0.00071 0.00071 -1.01020 D7 -3.07920 0.00001 0.00000 0.00090 0.00090 -3.07830 D8 -0.93333 0.00000 0.00000 0.00086 0.00086 -0.93247 D9 1.09911 0.00000 0.00000 0.00074 0.00074 1.09985 D10 2.63808 0.00001 0.00000 0.00000 0.00000 2.63808 D11 -1.64886 0.00001 0.00000 0.00026 0.00026 -1.64859 D12 0.68249 0.00000 0.00000 -0.00020 -0.00020 0.68229 D13 -1.45078 0.00000 0.00000 -0.00003 -0.00003 -1.45081 D14 0.54546 0.00000 0.00000 0.00024 0.00024 0.54570 D15 2.87681 0.00000 0.00000 -0.00022 -0.00022 2.87659 D16 0.54667 0.00001 0.00000 0.00013 0.00013 0.54680 D17 2.54292 0.00001 0.00000 0.00039 0.00039 2.54331 D18 -1.40892 0.00000 0.00000 -0.00007 -0.00007 -1.40899 D19 -2.98456 0.00001 0.00000 0.00029 0.00029 -2.98427 D20 1.16499 0.00000 0.00000 0.00017 0.00017 1.16516 D21 -0.79660 0.00000 0.00000 0.00007 0.00007 -0.79653 D22 -0.19374 -0.00001 0.00000 -0.00039 -0.00039 -0.19413 D23 -2.28636 0.00003 0.00000 -0.00002 -0.00002 -2.28638 D24 1.85863 0.00000 0.00000 -0.00051 -0.00051 1.85812 D25 -1.04399 0.00001 0.00000 0.00017 0.00017 -1.04382 D26 -3.05125 0.00000 0.00000 -0.00003 -0.00003 -3.05128 D27 1.08906 -0.00001 0.00000 -0.00019 -0.00019 1.08887 D28 0.69541 0.00000 0.00000 0.00021 0.00021 0.69562 D29 -1.31185 -0.00001 0.00000 0.00001 0.00001 -1.31184 D30 2.82846 -0.00002 0.00000 -0.00015 -0.00015 2.82830 D31 2.85168 0.00001 0.00000 0.00070 0.00070 2.85239 D32 0.84443 0.00000 0.00000 0.00050 0.00050 0.84493 D33 -1.29845 0.00000 0.00000 0.00034 0.00034 -1.29811 D34 0.86130 0.00001 0.00000 0.00149 0.00149 0.86280 D35 -0.84431 0.00000 0.00000 0.00139 0.00139 -0.84291 D36 -3.01873 -0.00002 0.00000 0.00084 0.00084 -3.01788 D37 -0.26002 0.00002 0.00000 0.00046 0.00046 -0.25956 D38 0.97465 0.00001 0.00000 0.00180 0.00180 0.97645 D39 3.06635 0.00001 0.00000 0.00194 0.00194 3.06829 D40 -1.13541 0.00001 0.00000 0.00199 0.00199 -1.13342 D41 3.08235 -0.00001 0.00000 0.00147 0.00147 3.08381 D42 -1.10914 0.00000 0.00000 0.00161 0.00161 -1.10753 D43 0.97229 0.00000 0.00000 0.00166 0.00166 0.97394 D44 -1.14821 0.00000 0.00000 0.00162 0.00162 -1.14659 D45 0.94349 0.00001 0.00000 0.00176 0.00176 0.94525 D46 3.02492 0.00001 0.00000 0.00181 0.00181 3.02673 D47 0.60905 -0.00001 0.00000 -0.00021 -0.00021 0.60884 D48 -0.07370 -0.00003 0.00000 -0.00359 -0.00359 -0.07729 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004251 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-1.358995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339061 1.652209 -1.163105 2 1 0 -0.682150 1.980291 -1.345705 3 1 0 0.984835 2.529035 -1.155642 4 1 0 0.640029 0.996187 -1.976963 5 6 0 0.419579 0.950714 0.172907 6 1 0 0.057395 1.586281 0.985979 7 6 0 -0.329151 -0.402748 0.315003 8 1 0 0.571881 -0.736037 1.202416 9 6 0 -1.724748 -0.396638 0.879439 10 1 0 -1.665743 0.027281 1.883067 11 1 0 -2.046181 -1.432498 0.988085 12 6 0 -2.743333 0.381839 0.044950 13 1 0 -2.775770 0.011700 -0.978819 14 1 0 -3.737991 0.278173 0.475921 15 1 0 -2.505362 1.445323 0.018092 16 8 0 1.772306 0.593251 0.431857 17 8 0 1.706631 -0.221025 1.565789 18 1 0 1.600096 -0.864410 -0.764216 19 8 0 -0.287467 -1.240551 -0.757880 20 8 0 1.018872 -1.452630 -1.280774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088050 0.000000 3 H 1.088992 1.765244 0.000000 4 H 1.087801 1.764966 1.772873 0.000000 5 C 1.511128 2.140098 2.139078 2.161621 0.000000 6 H 2.168466 2.477684 2.517035 3.076799 1.093713 7 C 2.618046 2.925993 3.533371 2.854722 1.553270 8 H 3.369513 3.929880 4.048662 3.621283 1.981972 9 C 3.553740 3.418781 4.476936 3.961207 2.629197 10 H 3.992342 3.899573 4.745323 4.599477 2.850604 11 H 4.453360 4.353651 5.429214 4.680357 3.524795 12 C 3.546038 2.955916 4.466666 3.989071 3.216209 13 H 3.525252 2.897101 4.528840 3.692314 3.523985 14 H 4.603990 3.943816 5.480279 5.069441 4.222500 15 H 3.086870 2.338853 3.838432 3.751726 2.970502 16 O 2.391545 3.332861 2.624408 2.691992 1.422921 17 O 3.581358 4.362209 3.935734 3.894912 2.229260 18 H 2.843008 3.693115 3.470912 2.419567 2.359342 19 O 2.987442 3.297747 3.998343 2.710980 2.483530 20 O 3.180568 3.831793 3.983776 2.573890 2.872003 6 7 8 9 10 6 H 0.000000 7 C 2.134447 0.000000 8 H 2.388452 1.307839 0.000000 9 C 2.668211 1.505428 2.343931 0.000000 10 H 2.490874 2.104810 2.460265 1.091080 0.000000 11 H 3.679410 2.112253 2.717581 1.090013 1.754046 12 C 3.190657 2.552798 3.685108 1.529678 2.159996 13 H 3.790324 2.798515 4.064931 2.173594 3.069657 14 H 4.046759 3.479904 4.486805 2.161329 2.517383 15 H 2.743064 2.870438 3.953528 2.178095 2.488762 16 O 2.057687 2.328474 1.949817 3.661911 3.774455 17 O 2.514461 2.396226 1.298051 3.503752 3.396355 18 H 3.383636 2.258283 2.222914 3.738315 4.297548 19 O 3.339304 1.361885 2.199040 2.336403 3.237536 20 O 3.911212 2.337932 2.622887 3.648163 4.405358 11 12 13 14 15 11 H 0.000000 12 C 2.160403 0.000000 13 H 2.546904 1.089109 0.000000 14 H 2.459863 1.088957 1.764411 0.000000 15 H 3.071414 1.090114 1.766983 1.758186 0.000000 16 O 4.358198 4.537112 4.797207 5.519473 4.381286 17 O 3.985600 4.741158 5.159565 5.575026 4.786749 18 H 4.085170 4.590562 4.467866 5.598089 4.775108 19 O 2.485621 3.050895 2.794386 3.966724 3.568629 20 O 3.813486 4.390559 4.078572 5.358115 4.743987 16 17 18 19 20 16 O 0.000000 17 O 1.397555 0.000000 18 H 1.893416 2.419549 0.000000 19 O 3.003494 3.227275 1.924686 0.000000 20 O 2.772435 3.176914 0.975016 1.422996 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 0.319942 1.505983 -1.351904 2 1 0 -0.705210 1.799817 -1.567723 3 1 0 0.955864 2.384895 -1.446879 4 1 0 0.626769 0.764393 -2.086215 5 6 0 0.410732 0.963040 0.055390 6 1 0 0.042921 1.683553 0.791451 7 6 0 -0.322527 -0.373339 0.353835 8 1 0 0.583787 -0.592935 1.270794 9 6 0 -1.717081 -0.317869 0.918155 10 1 0 -1.661015 0.218826 1.866454 11 1 0 -2.026691 -1.337918 1.145686 12 6 0 -2.745833 0.348737 0.003157 13 1 0 -2.775972 -0.136552 -0.971392 14 1 0 -3.738486 0.284253 0.446225 15 1 0 -2.519842 1.404682 -0.146031 16 8 0 1.767846 0.652387 0.349400 17 8 0 1.713351 -0.027329 1.569309 18 1 0 1.609816 -0.934464 -0.671362 19 8 0 -0.273400 -1.328002 -0.616184 20 8 0 1.034286 -1.584289 -1.115376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9928980 1.2616174 1.1939653 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 522.3361142822 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 = 522.3231616082 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000116 -0.000169 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812594528 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 0.000001365 0.000000356 -0.000003052 2 1 0.000004267 -0.000004186 -0.000005266 3 1 -0.000002513 0.000000719 -0.000001981 4 1 0.000000325 0.000006245 -0.000001903 5 6 0.000001181 -0.000000309 -0.000003672 6 1 0.000001291 0.000003332 -0.000001513 7 6 0.000011069 -0.000000037 0.000007467 8 1 -0.000006462 0.000008029 -0.000007803 9 6 -0.000004389 0.000003592 -0.000002406 10 1 0.000001831 -0.000002540 0.000002099 11 1 -0.000002066 -0.000000277 -0.000001135 12 6 -0.000003605 -0.000000650 0.000003114 13 1 0.000002036 -0.000002495 -0.000000938 14 1 -0.000000428 -0.000005671 -0.000001725 15 1 -0.000012549 -0.000007091 0.000004594 16 8 0.000001324 -0.000001647 0.000006668 17 8 0.000001570 0.000010017 -0.000001600 18 1 0.000002258 0.000007078 0.000004783 19 8 0.000026103 -0.000011796 -0.000005406 20 8 -0.000022607 -0.000002669 0.000009675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026103 RMS 0.000006524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039758 RMS 0.000007686 Search for a saddle point. Step number 7 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07670 0.00099 0.00192 0.00215 0.00428 Eigenvalues --- 0.00656 0.01432 0.02613 0.03037 0.03232 Eigenvalues --- 0.03529 0.03852 0.04332 0.04434 0.04522 Eigenvalues --- 0.04581 0.05287 0.05750 0.06366 0.07239 Eigenvalues --- 0.07405 0.09914 0.10783 0.11316 0.11946 Eigenvalues --- 0.12434 0.13604 0.13979 0.15224 0.15836 Eigenvalues --- 0.16866 0.17292 0.18958 0.20070 0.20968 Eigenvalues --- 0.23169 0.24862 0.26962 0.27521 0.29346 Eigenvalues --- 0.30221 0.31579 0.32517 0.32860 0.32915 Eigenvalues --- 0.33079 0.33225 0.33284 0.33654 0.33771 Eigenvalues --- 0.34239 0.35056 0.41384 0.54429 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.74329 -0.58957 -0.12088 0.11236 0.10413 A19 R6 A33 D12 D25 1 -0.08281 0.07038 -0.06658 -0.06454 -0.06021 RFO step: Lambda0=4.720258351D-10 Lambda=-8.00224130D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081436 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 -0.00001 0.00000 0.00000 0.00000 2.05611 R2 2.05790 0.00000 0.00000 0.00000 0.00000 2.05789 R3 2.05565 0.00000 0.00000 -0.00001 -0.00001 2.05564 R4 2.85562 0.00001 0.00000 0.00000 0.00000 2.85562 R5 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 R6 2.93525 0.00002 0.00000 0.00000 0.00000 2.93525 R7 2.68893 0.00000 0.00000 0.00000 0.00000 2.68893 R8 2.47146 -0.00001 0.00000 -0.00003 -0.00003 2.47143 R9 2.84485 0.00002 0.00000 0.00003 0.00003 2.84488 R10 2.57359 0.00000 0.00000 0.00001 0.00001 2.57360 R11 2.45296 0.00000 0.00000 -0.00003 -0.00003 2.45293 R12 2.06184 0.00000 0.00000 0.00000 0.00000 2.06185 R13 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R14 2.89067 0.00000 0.00000 0.00000 0.00000 2.89067 R15 2.05812 0.00000 0.00000 0.00001 0.00001 2.05813 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.06002 -0.00001 0.00000 -0.00001 -0.00001 2.06001 R18 2.64100 -0.00001 0.00000 0.00000 0.00000 2.64099 R19 1.84251 0.00001 0.00000 0.00001 0.00001 1.84252 R20 2.68907 -0.00003 0.00000 -0.00008 -0.00008 2.68899 A1 1.89119 0.00000 0.00000 0.00001 0.00001 1.89120 A2 1.89227 -0.00001 0.00000 -0.00002 -0.00002 1.89225 A3 1.91597 0.00000 0.00000 -0.00001 -0.00001 1.91596 A4 1.90354 0.00000 0.00000 -0.00001 -0.00001 1.90353 A5 1.91359 0.00000 0.00000 0.00001 0.00001 1.91360 A6 1.94633 0.00001 0.00000 0.00001 0.00001 1.94634 A7 1.94964 0.00000 0.00000 -0.00003 -0.00003 1.94961 A8 2.04845 0.00001 0.00000 0.00005 0.00005 2.04850 A9 1.90516 -0.00001 0.00000 0.00002 0.00002 1.90518 A10 1.85326 0.00000 0.00000 -0.00003 -0.00003 1.85324 A11 1.90235 0.00000 0.00000 -0.00002 -0.00002 1.90232 A12 1.79539 0.00000 0.00000 0.00001 0.00001 1.79540 A13 1.52281 0.00000 0.00000 -0.00002 -0.00002 1.52279 A14 2.06875 0.00002 0.00000 0.00007 0.00007 2.06882 A15 2.03669 0.00000 0.00000 0.00004 0.00004 2.03673 A16 1.96634 0.00000 0.00000 -0.00007 -0.00007 1.96627 A17 1.93551 0.00000 0.00000 -0.00002 -0.00002 1.93549 A18 1.90312 -0.00001 0.00000 -0.00002 -0.00002 1.90310 A19 2.33382 0.00001 0.00000 0.00005 0.00005 2.33388 A20 1.87164 -0.00001 0.00000 0.00001 0.00001 1.87165 A21 1.88272 -0.00001 0.00000 -0.00006 -0.00006 1.88266 A22 1.99855 0.00004 0.00000 0.00011 0.00011 1.99866 A23 1.86867 0.00001 0.00000 -0.00002 -0.00002 1.86865 A24 1.91781 -0.00001 0.00000 0.00000 0.00000 1.91781 A25 1.91946 -0.00001 0.00000 -0.00004 -0.00004 1.91942 A26 1.93872 0.00000 0.00000 0.00001 0.00001 1.93873 A27 1.92183 0.00000 0.00000 -0.00003 -0.00003 1.92180 A28 1.94396 0.00001 0.00000 0.00004 0.00004 1.94400 A29 1.88858 0.00000 0.00000 -0.00003 -0.00003 1.88855 A30 1.89114 0.00000 0.00000 0.00003 0.00003 1.89118 A31 1.87761 0.00000 0.00000 -0.00003 -0.00003 1.87758 A32 1.82281 0.00000 0.00000 -0.00002 -0.00002 1.82279 A33 1.61593 0.00000 0.00000 -0.00003 -0.00003 1.61590 A34 1.99244 0.00000 0.00000 0.00000 0.00000 1.99244 A35 1.83657 -0.00001 0.00000 0.00000 0.00000 1.83657 D1 -0.98081 0.00000 0.00000 -0.00090 -0.00090 -0.98171 D2 1.16502 0.00000 0.00000 -0.00093 -0.00093 1.16409 D3 -3.08585 0.00000 0.00000 -0.00087 -0.00087 -3.08671 D4 1.09484 0.00000 0.00000 -0.00089 -0.00089 1.09396 D5 -3.04251 0.00000 0.00000 -0.00091 -0.00091 -3.04342 D6 -1.01020 0.00000 0.00000 -0.00085 -0.00085 -1.01105 D7 -3.07830 -0.00001 0.00000 -0.00088 -0.00088 -3.07918 D8 -0.93247 0.00000 0.00000 -0.00091 -0.00091 -0.93338 D9 1.09985 0.00000 0.00000 -0.00084 -0.00084 1.09900 D10 2.63808 0.00000 0.00000 0.00000 0.00000 2.63808 D11 -1.64859 -0.00001 0.00000 -0.00008 -0.00008 -1.64868 D12 0.68229 0.00000 0.00000 0.00002 0.00002 0.68232 D13 -1.45081 0.00000 0.00000 -0.00004 -0.00004 -1.45085 D14 0.54570 -0.00001 0.00000 -0.00011 -0.00011 0.54559 D15 2.87659 0.00000 0.00000 -0.00001 -0.00001 2.87658 D16 0.54680 0.00000 0.00000 -0.00007 -0.00007 0.54673 D17 2.54331 -0.00001 0.00000 -0.00014 -0.00014 2.54317 D18 -1.40899 0.00000 0.00000 -0.00004 -0.00004 -1.40902 D19 -2.98427 -0.00001 0.00000 -0.00007 -0.00007 -2.98435 D20 1.16516 0.00000 0.00000 -0.00003 -0.00003 1.16513 D21 -0.79653 0.00000 0.00000 0.00000 0.00000 -0.79652 D22 -0.19413 0.00000 0.00000 0.00015 0.00015 -0.19399 D23 -2.28638 -0.00001 0.00000 0.00009 0.00009 -2.28629 D24 1.85812 0.00000 0.00000 0.00018 0.00018 1.85830 D25 -1.04382 0.00000 0.00000 -0.00103 -0.00103 -1.04485 D26 -3.05128 0.00000 0.00000 -0.00098 -0.00098 -3.05225 D27 1.08887 0.00000 0.00000 -0.00095 -0.00095 1.08792 D28 0.69562 0.00000 0.00000 -0.00106 -0.00106 0.69455 D29 -1.31184 0.00000 0.00000 -0.00101 -0.00101 -1.31285 D30 2.82830 0.00000 0.00000 -0.00098 -0.00098 2.82732 D31 2.85239 -0.00001 0.00000 -0.00115 -0.00115 2.85124 D32 0.84493 -0.00001 0.00000 -0.00110 -0.00110 0.84383 D33 -1.29811 -0.00001 0.00000 -0.00107 -0.00107 -1.29918 D34 0.86280 -0.00001 0.00000 -0.00027 -0.00027 0.86252 D35 -0.84291 0.00000 0.00000 -0.00025 -0.00025 -0.84317 D36 -3.01788 0.00001 0.00000 -0.00014 -0.00014 -3.01802 D37 -0.25956 0.00000 0.00000 -0.00015 -0.00015 -0.25971 D38 0.97645 0.00000 0.00000 -0.00102 -0.00102 0.97543 D39 3.06829 0.00000 0.00000 -0.00107 -0.00107 3.06722 D40 -1.13342 -0.00001 0.00000 -0.00110 -0.00110 -1.13452 D41 3.08381 0.00000 0.00000 -0.00094 -0.00094 3.08287 D42 -1.10753 0.00000 0.00000 -0.00099 -0.00099 -1.10852 D43 0.97394 0.00000 0.00000 -0.00102 -0.00102 0.97293 D44 -1.14659 0.00000 0.00000 -0.00099 -0.00099 -1.14758 D45 0.94525 0.00000 0.00000 -0.00104 -0.00104 0.94421 D46 3.02673 -0.00001 0.00000 -0.00106 -0.00106 3.02566 D47 0.60884 0.00000 0.00000 0.00005 0.00005 0.60889 D48 -0.07729 0.00000 0.00000 0.00067 0.00067 -0.07662 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004100 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-3.977519D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339085 1.651909 -1.163538 2 1 0 -0.682321 1.979039 -1.346748 3 1 0 0.984074 2.529309 -1.155848 4 1 0 0.641077 0.996052 -1.977144 5 6 0 0.419485 0.950672 0.172617 6 1 0 0.057112 1.586381 0.985496 7 6 0 -0.329133 -0.402828 0.314939 8 1 0 0.571842 -0.735802 1.202506 9 6 0 -1.724771 -0.396842 0.879319 10 1 0 -1.665726 0.026268 1.883288 11 1 0 -2.046369 -1.432736 0.987153 12 6 0 -2.743277 0.382405 0.045450 13 1 0 -2.775079 0.013719 -0.978868 14 1 0 -3.738096 0.277656 0.475788 15 1 0 -2.505809 1.446038 0.020262 16 8 0 1.772211 0.593430 0.431875 17 8 0 1.706427 -0.220560 1.566003 18 1 0 1.600247 -0.864679 -0.763827 19 8 0 -0.287262 -1.240926 -0.757714 20 8 0 1.019073 -1.452760 -1.280607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088049 0.000000 3 H 1.088991 1.765251 0.000000 4 H 1.087797 1.764949 1.772865 0.000000 5 C 1.511127 2.140089 2.139082 2.161627 0.000000 6 H 2.168444 2.477964 2.516690 3.076806 1.093715 7 C 2.618082 2.925617 3.533434 2.855138 1.553270 8 H 3.369496 3.929629 4.048792 3.621365 1.981939 9 C 3.553892 3.418610 4.476842 3.961916 2.629270 10 H 3.993135 3.900453 4.745841 4.600517 2.851144 11 H 4.453189 4.352922 5.428981 4.680644 3.524845 12 C 3.546019 2.955503 4.466034 3.990151 3.215923 13 H 3.523604 2.894383 4.526670 3.692107 3.522646 14 H 4.604277 3.943869 5.480061 5.070515 4.222599 15 H 3.088234 2.340495 3.838749 3.754332 2.970849 16 O 2.391562 3.332887 2.624814 2.691642 1.422921 17 O 3.581362 4.362163 3.935993 3.894740 2.229244 18 H 2.843152 3.692783 3.471671 2.419599 2.359370 19 O 2.987557 3.297152 3.998685 2.711622 2.483568 20 O 3.180417 3.830973 3.984176 2.573853 2.871907 6 7 8 9 10 6 H 0.000000 7 C 2.134428 0.000000 8 H 2.388425 1.307824 0.000000 9 C 2.668250 1.505446 2.343881 0.000000 10 H 2.491617 2.104834 2.459863 1.091083 0.000000 11 H 3.679633 2.112222 2.717926 1.090013 1.754035 12 C 3.189894 2.552902 3.684994 1.529679 2.160000 13 H 3.788574 2.798231 4.064733 2.173607 3.069651 14 H 4.046748 3.479937 4.486734 2.161311 2.517731 15 H 2.742251 2.871073 3.953488 2.178121 2.488444 16 O 2.057672 2.328487 1.949774 3.661930 3.774611 17 O 2.514411 2.396223 1.298032 3.503674 3.396028 18 H 3.383650 2.258218 2.222767 3.738255 4.297393 19 O 3.339317 1.361890 2.199016 2.336405 3.237412 20 O 3.911134 2.337901 2.622955 3.648139 4.405212 11 12 13 14 15 11 H 0.000000 12 C 2.160375 0.000000 13 H 2.547251 1.089113 0.000000 14 H 2.459446 1.088957 1.764395 0.000000 15 H 3.071368 1.090110 1.767004 1.758167 0.000000 16 O 4.358352 4.536903 4.796259 5.519522 4.381532 17 O 3.985965 4.740835 5.158987 5.574910 4.786418 18 H 4.084903 4.590899 4.467808 5.598168 4.776391 19 O 2.485117 3.051604 2.795045 3.966847 3.570291 20 O 3.813144 4.391074 4.078871 5.358164 4.745533 16 17 18 19 20 16 O 0.000000 17 O 1.397553 0.000000 18 H 1.893503 2.419560 0.000000 19 O 3.003566 3.227321 1.924653 0.000000 20 O 2.772490 3.177099 0.975021 1.422955 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 0.319986 1.505524 -1.352430 2 1 0 -0.705353 1.798196 -1.568930 3 1 0 0.955026 2.385090 -1.447237 4 1 0 0.628035 0.764099 -2.086390 5 6 0 0.410506 0.963007 0.055046 6 1 0 0.042307 1.683667 0.790771 7 6 0 -0.322526 -0.373440 0.353744 8 1 0 0.583614 -0.592505 1.270981 9 6 0 -1.717213 -0.318209 0.917806 10 1 0 -1.661304 0.217825 1.866491 11 1 0 -2.026900 -1.338400 1.144592 12 6 0 -2.745834 0.349018 0.003112 13 1 0 -2.775150 -0.134987 -0.972105 14 1 0 -3.738696 0.283311 0.445532 15 1 0 -2.520448 1.405309 -0.144505 16 8 0 1.767609 0.652799 0.349574 17 8 0 1.712898 -0.026493 1.569706 18 1 0 1.610175 -0.934573 -0.670631 19 8 0 -0.272947 -1.328460 -0.615907 20 8 0 1.034837 -1.584399 -1.114903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9926823 1.2616436 1.1939623 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 522.3326625750 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 = 522.3197094729 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 0.000080 -0.000071 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812594602 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 -0.000001121 -0.000000671 -0.000001857 2 1 -0.000000530 -0.000002097 -0.000002496 3 1 -0.000002102 0.000000339 -0.000002366 4 1 -0.000000644 0.000002183 -0.000001248 5 6 -0.000000466 0.000000721 -0.000000892 6 1 -0.000001797 0.000002116 -0.000001190 7 6 0.000003707 0.000000304 0.000002428 8 1 -0.000001527 0.000005130 0.000001949 9 6 -0.000000277 -0.000000501 -0.000000325 10 1 -0.000000245 -0.000000149 0.000000472 11 1 0.000001481 -0.000000844 0.000000477 12 6 -0.000000685 -0.000002245 0.000000150 13 1 0.000000296 -0.000004236 -0.000000338 14 1 -0.000000093 -0.000003304 -0.000000582 15 1 -0.000003014 -0.000003426 -0.000001282 16 8 0.000000253 0.000004420 0.000000851 17 8 0.000000289 0.000003041 0.000000777 18 1 0.000000621 0.000002485 -0.000001161 19 8 0.000004219 -0.000002511 -0.000000347 20 8 0.000001637 -0.000000754 0.000006983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006983 RMS 0.000002127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007386 RMS 0.000001598 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07670 0.00085 0.00172 0.00222 0.00354 Eigenvalues --- 0.00663 0.01420 0.02610 0.03046 0.03241 Eigenvalues --- 0.03527 0.03870 0.04332 0.04433 0.04532 Eigenvalues --- 0.04580 0.05286 0.05739 0.06360 0.07240 Eigenvalues --- 0.07406 0.09932 0.10782 0.11331 0.11947 Eigenvalues --- 0.12436 0.13604 0.14014 0.15224 0.15838 Eigenvalues --- 0.16870 0.17293 0.18958 0.20108 0.20953 Eigenvalues --- 0.23174 0.24862 0.26962 0.27528 0.29396 Eigenvalues --- 0.30224 0.31587 0.32517 0.32860 0.32917 Eigenvalues --- 0.33079 0.33225 0.33288 0.33655 0.33772 Eigenvalues --- 0.34238 0.35073 0.41396 0.54433 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.74320 -0.58976 -0.12109 0.11230 0.10388 A19 R6 A33 D12 D25 1 -0.08262 0.07063 -0.06646 -0.06517 -0.06081 RFO step: Lambda0=3.987477015D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028006 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05611 0.00000 0.00000 -0.00001 -0.00001 2.05611 R2 2.05789 0.00000 0.00000 0.00000 0.00000 2.05790 R3 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R4 2.85562 0.00000 0.00000 0.00001 0.00001 2.85563 R5 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 R6 2.93525 0.00000 0.00000 0.00002 0.00002 2.93527 R7 2.68893 0.00000 0.00000 0.00001 0.00001 2.68894 R8 2.47143 0.00000 0.00000 -0.00002 -0.00002 2.47141 R9 2.84488 0.00000 0.00000 0.00002 0.00002 2.84490 R10 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R11 2.45293 0.00000 0.00000 -0.00004 -0.00004 2.45288 R12 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 R13 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R14 2.89067 0.00000 0.00000 -0.00001 -0.00001 2.89067 R15 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.06001 0.00000 0.00000 -0.00001 -0.00001 2.06000 R18 2.64099 0.00000 0.00000 -0.00001 -0.00001 2.64098 R19 1.84252 0.00000 0.00000 0.00000 0.00000 1.84253 R20 2.68899 0.00000 0.00000 -0.00002 -0.00002 2.68897 A1 1.89120 0.00000 0.00000 0.00000 0.00000 1.89120 A2 1.89225 0.00000 0.00000 -0.00001 -0.00001 1.89224 A3 1.91596 0.00000 0.00000 0.00002 0.00002 1.91598 A4 1.90353 0.00000 0.00000 -0.00003 -0.00003 1.90350 A5 1.91360 0.00000 0.00000 -0.00002 -0.00002 1.91358 A6 1.94634 0.00000 0.00000 0.00004 0.00004 1.94638 A7 1.94961 0.00000 0.00000 -0.00001 -0.00001 1.94961 A8 2.04850 0.00000 0.00000 0.00003 0.00003 2.04853 A9 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A10 1.85324 0.00000 0.00000 0.00001 0.00001 1.85325 A11 1.90232 0.00000 0.00000 0.00001 0.00001 1.90233 A12 1.79540 0.00000 0.00000 -0.00001 -0.00001 1.79539 A13 1.52279 0.00000 0.00000 -0.00002 -0.00002 1.52277 A14 2.06882 0.00000 0.00000 0.00006 0.00006 2.06888 A15 2.03673 0.00000 0.00000 -0.00003 -0.00003 2.03670 A16 1.96627 0.00000 0.00000 -0.00005 -0.00005 1.96622 A17 1.93549 0.00000 0.00000 0.00001 0.00001 1.93551 A18 1.90310 0.00000 0.00000 0.00002 0.00002 1.90312 A19 2.33388 0.00000 0.00000 0.00004 0.00004 2.33392 A20 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A21 1.88266 0.00000 0.00000 -0.00005 -0.00005 1.88260 A22 1.99866 0.00001 0.00000 0.00010 0.00010 1.99876 A23 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A24 1.91781 0.00000 0.00000 -0.00002 -0.00002 1.91779 A25 1.91942 0.00000 0.00000 -0.00003 -0.00003 1.91939 A26 1.93873 0.00000 0.00000 0.00001 0.00001 1.93874 A27 1.92180 0.00000 0.00000 -0.00003 -0.00003 1.92178 A28 1.94400 0.00000 0.00000 0.00003 0.00003 1.94403 A29 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A30 1.89118 0.00000 0.00000 0.00001 0.00001 1.89119 A31 1.87758 0.00000 0.00000 -0.00002 -0.00002 1.87756 A32 1.82279 0.00000 0.00000 0.00001 0.00001 1.82280 A33 1.61590 0.00000 0.00000 0.00000 0.00000 1.61590 A34 1.99244 0.00000 0.00000 -0.00001 -0.00001 1.99243 A35 1.83657 0.00000 0.00000 0.00001 0.00001 1.83658 D1 -0.98171 0.00000 0.00000 0.00025 0.00025 -0.98146 D2 1.16409 0.00000 0.00000 0.00029 0.00029 1.16438 D3 -3.08671 0.00000 0.00000 0.00027 0.00027 -3.08644 D4 1.09396 0.00000 0.00000 0.00025 0.00025 1.09421 D5 -3.04342 0.00000 0.00000 0.00029 0.00029 -3.04314 D6 -1.01105 0.00000 0.00000 0.00027 0.00027 -1.01078 D7 -3.07918 0.00000 0.00000 0.00023 0.00023 -3.07895 D8 -0.93338 0.00000 0.00000 0.00026 0.00026 -0.93311 D9 1.09900 0.00000 0.00000 0.00025 0.00025 1.09925 D10 2.63808 0.00000 0.00000 -0.00004 -0.00004 2.63804 D11 -1.64868 0.00000 0.00000 -0.00010 -0.00010 -1.64877 D12 0.68232 0.00000 0.00000 -0.00004 -0.00004 0.68228 D13 -1.45085 0.00000 0.00000 -0.00001 -0.00001 -1.45086 D14 0.54559 0.00000 0.00000 -0.00007 -0.00007 0.54552 D15 2.87658 0.00000 0.00000 -0.00001 -0.00001 2.87657 D16 0.54673 0.00000 0.00000 0.00000 0.00000 0.54673 D17 2.54317 0.00000 0.00000 -0.00006 -0.00006 2.54311 D18 -1.40902 0.00000 0.00000 0.00000 0.00000 -1.40903 D19 -2.98435 0.00000 0.00000 0.00002 0.00002 -2.98433 D20 1.16513 0.00000 0.00000 0.00004 0.00004 1.16518 D21 -0.79652 0.00000 0.00000 0.00003 0.00003 -0.79649 D22 -0.19399 0.00000 0.00000 -0.00005 -0.00005 -0.19404 D23 -2.28629 0.00000 0.00000 -0.00010 -0.00010 -2.28639 D24 1.85830 0.00000 0.00000 -0.00009 -0.00009 1.85821 D25 -1.04485 0.00000 0.00000 -0.00045 -0.00045 -1.04529 D26 -3.05225 0.00000 0.00000 -0.00042 -0.00042 -3.05267 D27 1.08792 0.00000 0.00000 -0.00040 -0.00040 1.08752 D28 0.69455 0.00000 0.00000 -0.00047 -0.00047 0.69408 D29 -1.31285 0.00000 0.00000 -0.00044 -0.00044 -1.31329 D30 2.82732 0.00000 0.00000 -0.00043 -0.00043 2.82689 D31 2.85124 0.00000 0.00000 -0.00048 -0.00048 2.85076 D32 0.84383 0.00000 0.00000 -0.00045 -0.00045 0.84338 D33 -1.29918 0.00000 0.00000 -0.00043 -0.00043 -1.29962 D34 0.86252 0.00000 0.00000 0.00034 0.00034 0.86286 D35 -0.84317 0.00000 0.00000 0.00037 0.00037 -0.84280 D36 -3.01802 0.00000 0.00000 0.00041 0.00041 -3.01761 D37 -0.25971 0.00000 0.00000 0.00007 0.00007 -0.25965 D38 0.97543 0.00000 0.00000 0.00036 0.00036 0.97578 D39 3.06722 0.00000 0.00000 0.00034 0.00034 3.06756 D40 -1.13452 0.00000 0.00000 0.00032 0.00032 -1.13420 D41 3.08287 0.00000 0.00000 0.00041 0.00041 3.08328 D42 -1.10852 0.00000 0.00000 0.00040 0.00040 -1.10812 D43 0.97293 0.00000 0.00000 0.00037 0.00037 0.97330 D44 -1.14758 0.00000 0.00000 0.00038 0.00038 -1.14720 D45 0.94421 0.00000 0.00000 0.00037 0.00037 0.94458 D46 3.02566 0.00000 0.00000 0.00034 0.00034 3.02600 D47 0.60889 0.00000 0.00000 -0.00004 -0.00004 0.60884 D48 -0.07662 0.00000 0.00000 -0.00089 -0.00089 -0.07751 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.344224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4229 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3078 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5054 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3619 -DE/DX = 0.0 ! ! R11 R(8,17) 1.298 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,11) 1.09 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5297 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3976 -DE/DX = 0.0 ! ! R19 R(18,20) 0.975 -DE/DX = 0.0 ! ! R20 R(19,20) 1.423 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.358 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.418 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7766 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0642 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6411 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5171 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.7045 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.3704 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.1589 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.1825 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.9951 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.8688 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.2494 -DE/DX = 0.0 ! ! A14 A(5,7,9) 118.5349 -DE/DX = 0.0 ! ! A15 A(5,7,19) 116.6963 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.6593 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.8956 -DE/DX = 0.0 ! ! A18 A(9,7,19) 109.0396 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.7214 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.2375 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.8682 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.5146 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.0659 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.8822 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.9749 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0811 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1112 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.3829 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.206 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.3564 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.5774 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.4383 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.5841 -DE/DX = 0.0 ! ! A34 A(7,19,20) 114.1587 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.2278 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -56.2479 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 66.6977 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -176.8556 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.6792 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -174.3753 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -57.9286 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -176.424 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -53.4785 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 62.9682 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 151.1506 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -94.4622 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 39.094 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -83.1274 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 31.2598 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 164.8159 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 31.3256 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 145.7127 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -80.7311 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -170.9904 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.7573 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -45.6375 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -11.1145 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -130.9949 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 106.4728 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -59.8652 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -174.8811 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 62.3332 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 39.795 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -75.2209 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 161.9935 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 163.3638 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 48.3479 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -74.4377 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 49.4188 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -48.31 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -172.92 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -14.8804 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 55.8879 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 175.7386 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -65.003 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 176.6356 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -63.5137 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 55.7447 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -65.7514 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 54.0992 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 173.3577 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.8868 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -4.3899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339085 1.651909 -1.163538 2 1 0 -0.682321 1.979039 -1.346748 3 1 0 0.984074 2.529309 -1.155848 4 1 0 0.641077 0.996052 -1.977144 5 6 0 0.419485 0.950672 0.172617 6 1 0 0.057112 1.586381 0.985496 7 6 0 -0.329133 -0.402828 0.314939 8 1 0 0.571842 -0.735802 1.202506 9 6 0 -1.724771 -0.396842 0.879319 10 1 0 -1.665726 0.026268 1.883288 11 1 0 -2.046369 -1.432736 0.987153 12 6 0 -2.743277 0.382405 0.045450 13 1 0 -2.775079 0.013719 -0.978868 14 1 0 -3.738096 0.277656 0.475788 15 1 0 -2.505809 1.446038 0.020262 16 8 0 1.772211 0.593430 0.431875 17 8 0 1.706427 -0.220560 1.566003 18 1 0 1.600247 -0.864679 -0.763827 19 8 0 -0.287262 -1.240926 -0.757714 20 8 0 1.019073 -1.452760 -1.280607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088049 0.000000 3 H 1.088991 1.765251 0.000000 4 H 1.087797 1.764949 1.772865 0.000000 5 C 1.511127 2.140089 2.139082 2.161627 0.000000 6 H 2.168444 2.477964 2.516690 3.076806 1.093715 7 C 2.618082 2.925617 3.533434 2.855138 1.553270 8 H 3.369496 3.929629 4.048792 3.621365 1.981939 9 C 3.553892 3.418610 4.476842 3.961916 2.629270 10 H 3.993135 3.900453 4.745841 4.600517 2.851144 11 H 4.453189 4.352922 5.428981 4.680644 3.524845 12 C 3.546019 2.955503 4.466034 3.990151 3.215923 13 H 3.523604 2.894383 4.526670 3.692107 3.522646 14 H 4.604277 3.943869 5.480061 5.070515 4.222599 15 H 3.088234 2.340495 3.838749 3.754332 2.970849 16 O 2.391562 3.332887 2.624814 2.691642 1.422921 17 O 3.581362 4.362163 3.935993 3.894740 2.229244 18 H 2.843152 3.692783 3.471671 2.419599 2.359370 19 O 2.987557 3.297152 3.998685 2.711622 2.483568 20 O 3.180417 3.830973 3.984176 2.573853 2.871907 6 7 8 9 10 6 H 0.000000 7 C 2.134428 0.000000 8 H 2.388425 1.307824 0.000000 9 C 2.668250 1.505446 2.343881 0.000000 10 H 2.491617 2.104834 2.459863 1.091083 0.000000 11 H 3.679633 2.112222 2.717926 1.090013 1.754035 12 C 3.189894 2.552902 3.684994 1.529679 2.160000 13 H 3.788574 2.798231 4.064733 2.173607 3.069651 14 H 4.046748 3.479937 4.486734 2.161311 2.517731 15 H 2.742251 2.871073 3.953488 2.178121 2.488444 16 O 2.057672 2.328487 1.949774 3.661930 3.774611 17 O 2.514411 2.396223 1.298032 3.503674 3.396028 18 H 3.383650 2.258218 2.222767 3.738255 4.297393 19 O 3.339317 1.361890 2.199016 2.336405 3.237412 20 O 3.911134 2.337901 2.622955 3.648139 4.405212 11 12 13 14 15 11 H 0.000000 12 C 2.160375 0.000000 13 H 2.547251 1.089113 0.000000 14 H 2.459446 1.088957 1.764395 0.000000 15 H 3.071368 1.090110 1.767004 1.758167 0.000000 16 O 4.358352 4.536903 4.796259 5.519522 4.381532 17 O 3.985965 4.740835 5.158987 5.574910 4.786418 18 H 4.084903 4.590899 4.467808 5.598168 4.776391 19 O 2.485117 3.051604 2.795045 3.966847 3.570291 20 O 3.813144 4.391074 4.078871 5.358164 4.745533 16 17 18 19 20 16 O 0.000000 17 O 1.397553 0.000000 18 H 1.893503 2.419560 0.000000 19 O 3.003566 3.227321 1.924653 0.000000 20 O 2.772490 3.177099 0.975021 1.422955 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 0.319986 1.505524 -1.352430 2 1 0 -0.705353 1.798196 -1.568930 3 1 0 0.955026 2.385090 -1.447237 4 1 0 0.628035 0.764099 -2.086390 5 6 0 0.410506 0.963007 0.055046 6 1 0 0.042307 1.683667 0.790771 7 6 0 -0.322526 -0.373440 0.353744 8 1 0 0.583614 -0.592505 1.270981 9 6 0 -1.717213 -0.318209 0.917806 10 1 0 -1.661304 0.217825 1.866491 11 1 0 -2.026900 -1.338400 1.144592 12 6 0 -2.745834 0.349018 0.003112 13 1 0 -2.775150 -0.134987 -0.972105 14 1 0 -3.738696 0.283311 0.445532 15 1 0 -2.520448 1.405309 -0.144505 16 8 0 1.767609 0.652799 0.349574 17 8 0 1.712898 -0.026493 1.569706 18 1 0 1.610175 -0.934573 -0.670631 19 8 0 -0.272947 -1.328460 -0.615907 20 8 0 1.034837 -1.584399 -1.114903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9926823 1.2616436 1.1939623 ********************************************************************** 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 -- -19.36085 -19.33656 -19.32577 -19.31062 -10.37944 Alpha occ. eigenvalues -- -10.37273 -10.31407 -10.29932 -10.29678 -1.27918 Alpha occ. eigenvalues -- -1.25401 -1.05771 -0.99564 -0.91212 -0.86539 Alpha occ. eigenvalues -- -0.81289 -0.74513 -0.71976 -0.64995 -0.62937 Alpha occ. eigenvalues -- -0.60481 -0.58009 -0.55973 -0.54692 -0.53729 Alpha occ. eigenvalues -- -0.51848 -0.51039 -0.50170 -0.49555 -0.47984 Alpha occ. eigenvalues -- -0.45993 -0.45285 -0.44373 -0.42559 -0.39308 Alpha occ. eigenvalues -- -0.35507 -0.31240 Alpha virt. eigenvalues -- 0.02516 0.03279 0.03829 0.04272 0.05327 Alpha virt. eigenvalues -- 0.05655 0.05729 0.05947 0.06898 0.07737 Alpha virt. eigenvalues -- 0.08066 0.08786 0.09682 0.10699 0.10841 Alpha virt. eigenvalues -- 0.11247 0.11634 0.11848 0.12017 0.12632 Alpha virt. eigenvalues -- 0.13138 0.13401 0.14198 0.14631 0.14889 Alpha virt. eigenvalues -- 0.15291 0.15874 0.16155 0.16729 0.17592 Alpha virt. eigenvalues -- 0.18419 0.18955 0.19549 0.19626 0.20290 Alpha virt. eigenvalues -- 0.20706 0.21376 0.21479 0.22227 0.23206 Alpha virt. eigenvalues -- 0.23874 0.24254 0.24515 0.25026 0.25570 Alpha virt. eigenvalues -- 0.25727 0.26243 0.27250 0.27476 0.27668 Alpha virt. eigenvalues -- 0.28295 0.28627 0.28931 0.29866 0.30051 Alpha virt. eigenvalues -- 0.30615 0.31493 0.31739 0.32529 0.32987 Alpha virt. eigenvalues -- 0.33340 0.33755 0.34431 0.34621 0.34934 Alpha virt. eigenvalues -- 0.35781 0.36019 0.36799 0.37331 0.37702 Alpha virt. eigenvalues -- 0.38256 0.38552 0.38790 0.39882 0.40181 Alpha virt. eigenvalues -- 0.40991 0.41672 0.41903 0.42205 0.42889 Alpha virt. eigenvalues -- 0.43022 0.43426 0.44228 0.45039 0.45528 Alpha virt. eigenvalues -- 0.45849 0.46497 0.46920 0.47428 0.47637 Alpha virt. eigenvalues -- 0.47860 0.48897 0.49367 0.49891 0.50559 Alpha virt. eigenvalues -- 0.51055 0.51732 0.52515 0.52739 0.53206 Alpha virt. eigenvalues -- 0.53656 0.53988 0.54851 0.55433 0.55791 Alpha virt. eigenvalues -- 0.56715 0.57413 0.57664 0.57882 0.58179 Alpha virt. eigenvalues -- 0.58995 0.59551 0.60220 0.61215 0.61669 Alpha virt. eigenvalues -- 0.61949 0.62341 0.63550 0.64281 0.65041 Alpha virt. eigenvalues -- 0.65635 0.66139 0.67091 0.67953 0.69237 Alpha virt. eigenvalues -- 0.69828 0.71014 0.71975 0.73012 0.73846 Alpha virt. eigenvalues -- 0.74278 0.75638 0.75736 0.76635 0.77218 Alpha virt. eigenvalues -- 0.77365 0.78185 0.78931 0.79189 0.79878 Alpha virt. eigenvalues -- 0.80162 0.80784 0.82085 0.82796 0.83587 Alpha virt. eigenvalues -- 0.84158 0.85169 0.85734 0.86203 0.86759 Alpha virt. eigenvalues -- 0.87306 0.88071 0.88557 0.89253 0.90188 Alpha virt. eigenvalues -- 0.90348 0.90759 0.91511 0.91922 0.92218 Alpha virt. eigenvalues -- 0.92623 0.93607 0.94312 0.95219 0.95400 Alpha virt. eigenvalues -- 0.95881 0.96681 0.97158 0.99139 0.99584 Alpha virt. eigenvalues -- 0.99612 1.00039 1.01600 1.01963 1.02717 Alpha virt. eigenvalues -- 1.03028 1.03238 1.03751 1.04718 1.05254 Alpha virt. eigenvalues -- 1.06659 1.06845 1.07690 1.08478 1.10107 Alpha virt. eigenvalues -- 1.10475 1.10985 1.11680 1.12017 1.12496 Alpha virt. eigenvalues -- 1.13499 1.14651 1.15097 1.16078 1.16857 Alpha virt. eigenvalues -- 1.16984 1.17500 1.17920 1.19102 1.19257 Alpha virt. eigenvalues -- 1.19820 1.20557 1.21395 1.21909 1.23032 Alpha virt. eigenvalues -- 1.23610 1.24741 1.25985 1.27112 1.27484 Alpha virt. eigenvalues -- 1.27722 1.28651 1.30052 1.30273 1.32531 Alpha virt. eigenvalues -- 1.33392 1.33716 1.34680 1.35376 1.35862 Alpha virt. eigenvalues -- 1.36469 1.36899 1.38380 1.38948 1.39778 Alpha virt. eigenvalues -- 1.40350 1.40513 1.42413 1.43239 1.43862 Alpha virt. eigenvalues -- 1.44280 1.45392 1.46469 1.46711 1.47733 Alpha virt. eigenvalues -- 1.48395 1.49183 1.50277 1.51114 1.51522 Alpha virt. eigenvalues -- 1.52619 1.53466 1.54201 1.54724 1.55312 Alpha virt. eigenvalues -- 1.56659 1.57018 1.58152 1.58531 1.58861 Alpha virt. eigenvalues -- 1.59793 1.60410 1.60779 1.61901 1.62268 Alpha virt. eigenvalues -- 1.63544 1.64184 1.65016 1.65223 1.66133 Alpha virt. eigenvalues -- 1.67249 1.67521 1.68127 1.69130 1.69985 Alpha virt. eigenvalues -- 1.71033 1.71543 1.71745 1.72170 1.72721 Alpha virt. eigenvalues -- 1.73930 1.74239 1.75372 1.77276 1.78842 Alpha virt. eigenvalues -- 1.78871 1.79914 1.80930 1.81865 1.82648 Alpha virt. eigenvalues -- 1.83196 1.84280 1.84843 1.85627 1.86850 Alpha virt. eigenvalues -- 1.87523 1.88501 1.89800 1.90950 1.91816 Alpha virt. eigenvalues -- 1.92749 1.92806 1.94317 1.94846 1.95708 Alpha virt. eigenvalues -- 1.96625 1.98054 1.99274 2.00712 2.02132 Alpha virt. eigenvalues -- 2.03308 2.05467 2.06101 2.06250 2.07874 Alpha virt. eigenvalues -- 2.08427 2.09975 2.10827 2.11575 2.11919 Alpha virt. eigenvalues -- 2.12850 2.13052 2.15284 2.16412 2.17173 Alpha virt. eigenvalues -- 2.18183 2.18513 2.19695 2.20928 2.21678 Alpha virt. eigenvalues -- 2.23787 2.25470 2.25947 2.27824 2.28334 Alpha virt. eigenvalues -- 2.29065 2.30133 2.30423 2.31073 2.33338 Alpha virt. eigenvalues -- 2.34462 2.35373 2.36227 2.37686 2.39453 Alpha virt. eigenvalues -- 2.41807 2.42428 2.42793 2.44617 2.45587 Alpha virt. eigenvalues -- 2.48573 2.50257 2.52203 2.52635 2.55151 Alpha virt. eigenvalues -- 2.56141 2.57378 2.58608 2.60473 2.62399 Alpha virt. eigenvalues -- 2.63443 2.64550 2.67749 2.68217 2.68904 Alpha virt. eigenvalues -- 2.71004 2.72131 2.73647 2.75252 2.77780 Alpha virt. eigenvalues -- 2.80859 2.81564 2.84388 2.85259 2.86525 Alpha virt. eigenvalues -- 2.87725 2.89843 2.90719 2.93249 2.96463 Alpha virt. eigenvalues -- 2.98180 2.99627 3.01041 3.02248 3.04107 Alpha virt. eigenvalues -- 3.07105 3.07820 3.10353 3.12701 3.14802 Alpha virt. eigenvalues -- 3.16799 3.18746 3.19528 3.21221 3.22683 Alpha virt. eigenvalues -- 3.23729 3.24718 3.26221 3.27633 3.30325 Alpha virt. eigenvalues -- 3.31408 3.31662 3.33145 3.34871 3.36263 Alpha virt. eigenvalues -- 3.37022 3.39036 3.40265 3.41230 3.42876 Alpha virt. eigenvalues -- 3.44067 3.45405 3.46009 3.47658 3.49235 Alpha virt. eigenvalues -- 3.49731 3.51528 3.53165 3.53968 3.54535 Alpha virt. eigenvalues -- 3.56650 3.58135 3.59300 3.59569 3.61473 Alpha virt. eigenvalues -- 3.63859 3.66819 3.66931 3.68211 3.70224 Alpha virt. eigenvalues -- 3.70732 3.71646 3.72193 3.73613 3.74491 Alpha virt. eigenvalues -- 3.75560 3.77534 3.77804 3.79833 3.81149 Alpha virt. eigenvalues -- 3.81733 3.82940 3.83927 3.85628 3.86914 Alpha virt. eigenvalues -- 3.88114 3.90152 3.90686 3.92226 3.93841 Alpha virt. eigenvalues -- 3.95854 3.96451 3.97357 3.99647 4.01316 Alpha virt. eigenvalues -- 4.03454 4.04155 4.05453 4.06506 4.07299 Alpha virt. eigenvalues -- 4.08686 4.09818 4.11323 4.12307 4.14787 Alpha virt. eigenvalues -- 4.16046 4.18148 4.18717 4.21831 4.22358 Alpha virt. eigenvalues -- 4.23071 4.23916 4.26473 4.27193 4.28037 Alpha virt. eigenvalues -- 4.29189 4.31459 4.32983 4.33695 4.35566 Alpha virt. eigenvalues -- 4.37416 4.39808 4.40690 4.41679 4.42283 Alpha virt. eigenvalues -- 4.43633 4.45981 4.46984 4.49481 4.49635 Alpha virt. eigenvalues -- 4.52670 4.53953 4.56128 4.57221 4.58434 Alpha virt. eigenvalues -- 4.59460 4.61993 4.62605 4.64003 4.65323 Alpha virt. eigenvalues -- 4.67249 4.68292 4.70227 4.71313 4.72465 Alpha virt. eigenvalues -- 4.74276 4.76721 4.78313 4.79716 4.81725 Alpha virt. eigenvalues -- 4.82055 4.84291 4.84799 4.88286 4.89344 Alpha virt. eigenvalues -- 4.91024 4.92442 4.94243 4.95762 4.97429 Alpha virt. eigenvalues -- 4.99378 4.99811 5.00637 5.01572 5.04678 Alpha virt. eigenvalues -- 5.05663 5.07794 5.08659 5.09828 5.12090 Alpha virt. eigenvalues -- 5.13263 5.14746 5.16915 5.17983 5.19537 Alpha virt. eigenvalues -- 5.20575 5.22206 5.23895 5.24268 5.28906 Alpha virt. eigenvalues -- 5.30576 5.31106 5.32744 5.34996 5.36973 Alpha virt. eigenvalues -- 5.37236 5.39347 5.42177 5.44795 5.46743 Alpha virt. eigenvalues -- 5.49217 5.49510 5.53982 5.56957 5.60603 Alpha virt. eigenvalues -- 5.62033 5.63404 5.64906 5.70211 5.76678 Alpha virt. eigenvalues -- 5.77958 5.83382 5.84868 5.90662 5.92034 Alpha virt. eigenvalues -- 5.93282 5.93943 5.97627 5.98164 6.02044 Alpha virt. eigenvalues -- 6.03735 6.05284 6.07215 6.10789 6.13924 Alpha virt. eigenvalues -- 6.18126 6.20418 6.24146 6.29839 6.31176 Alpha virt. eigenvalues -- 6.39233 6.45787 6.47381 6.48914 6.53152 Alpha virt. eigenvalues -- 6.56421 6.57961 6.59061 6.60957 6.61731 Alpha virt. eigenvalues -- 6.63238 6.66064 6.67127 6.68071 6.71077 Alpha virt. eigenvalues -- 6.72315 6.75214 6.77838 6.79944 6.87922 Alpha virt. eigenvalues -- 6.90339 6.93811 6.94963 6.95269 6.97484 Alpha virt. eigenvalues -- 6.98377 7.03189 7.06398 7.07495 7.07944 Alpha virt. eigenvalues -- 7.11431 7.14274 7.14909 7.19416 7.27994 Alpha virt. eigenvalues -- 7.29382 7.31300 7.40689 7.42326 7.46785 Alpha virt. eigenvalues -- 7.49574 7.54246 7.61345 7.62028 7.67532 Alpha virt. eigenvalues -- 7.89757 8.00469 8.02259 8.20438 8.42719 Alpha virt. eigenvalues -- 8.51247 14.35107 15.36110 15.53739 15.73439 Alpha virt. eigenvalues -- 17.11102 17.63117 18.17921 18.41808 19.33377 Beta occ. eigenvalues -- -19.35656 -19.33522 -19.32501 -19.29973 -10.37408 Beta occ. eigenvalues -- -10.37230 -10.31431 -10.29925 -10.29630 -1.27162 Beta occ. eigenvalues -- -1.24322 -1.05155 -0.97729 -0.90606 -0.86004 Beta occ. eigenvalues -- -0.80463 -0.74242 -0.71652 -0.63398 -0.62090 Beta occ. eigenvalues -- -0.59039 -0.57489 -0.55534 -0.54238 -0.52500 Beta occ. eigenvalues -- -0.51289 -0.50313 -0.49658 -0.49064 -0.47607 Beta occ. eigenvalues -- -0.45317 -0.44747 -0.42736 -0.41588 -0.36282 Beta occ. eigenvalues -- -0.33824 Beta virt. eigenvalues -- -0.06342 0.02568 0.03332 0.03874 0.04316 Beta virt. eigenvalues -- 0.05388 0.05711 0.05805 0.05971 0.06966 Beta virt. eigenvalues -- 0.07918 0.08137 0.08975 0.09814 0.10799 Beta virt. eigenvalues -- 0.10927 0.11312 0.11696 0.11921 0.12147 Beta virt. eigenvalues -- 0.12723 0.13399 0.13619 0.14265 0.14729 Beta virt. eigenvalues -- 0.14926 0.15328 0.15943 0.16357 0.16791 Beta virt. eigenvalues -- 0.17695 0.18505 0.19045 0.19664 0.19756 Beta virt. eigenvalues -- 0.20479 0.20888 0.21501 0.21796 0.22512 Beta virt. eigenvalues -- 0.23412 0.23935 0.24515 0.24784 0.25194 Beta virt. eigenvalues -- 0.25710 0.25916 0.26305 0.27357 0.27569 Beta virt. eigenvalues -- 0.27793 0.28383 0.29027 0.29287 0.29923 Beta virt. eigenvalues -- 0.30167 0.30744 0.31762 0.31841 0.32799 Beta virt. eigenvalues -- 0.33064 0.33427 0.33901 0.34477 0.34686 Beta virt. eigenvalues -- 0.35043 0.35870 0.36136 0.37000 0.37498 Beta virt. eigenvalues -- 0.37868 0.38485 0.38618 0.38868 0.40111 Beta virt. eigenvalues -- 0.40276 0.41089 0.41730 0.42006 0.42299 Beta virt. eigenvalues -- 0.43066 0.43119 0.43528 0.44330 0.45197 Beta virt. eigenvalues -- 0.45631 0.45903 0.46553 0.47026 0.47564 Beta virt. eigenvalues -- 0.47691 0.47996 0.49041 0.49521 0.50004 Beta virt. eigenvalues -- 0.50661 0.51155 0.51848 0.52615 0.52899 Beta virt. eigenvalues -- 0.53283 0.53913 0.54068 0.54899 0.55500 Beta virt. eigenvalues -- 0.55843 0.56781 0.57561 0.57748 0.58008 Beta virt. eigenvalues -- 0.58299 0.59059 0.59699 0.60264 0.61281 Beta virt. eigenvalues -- 0.61753 0.62054 0.62468 0.63607 0.64370 Beta virt. eigenvalues -- 0.65160 0.65719 0.66203 0.67159 0.68092 Beta virt. eigenvalues -- 0.69317 0.69902 0.71087 0.72105 0.73083 Beta virt. eigenvalues -- 0.73952 0.74492 0.75718 0.75814 0.76769 Beta virt. eigenvalues -- 0.77346 0.77458 0.78299 0.78998 0.79289 Beta virt. eigenvalues -- 0.79938 0.80219 0.80894 0.82157 0.82869 Beta virt. eigenvalues -- 0.83650 0.84318 0.85271 0.85785 0.86267 Beta virt. eigenvalues -- 0.86826 0.87396 0.88189 0.88655 0.89383 Beta virt. eigenvalues -- 0.90292 0.90449 0.90840 0.91615 0.92047 Beta virt. eigenvalues -- 0.92329 0.92676 0.93680 0.94376 0.95361 Beta virt. eigenvalues -- 0.95505 0.95962 0.96732 0.97352 0.99187 Beta virt. eigenvalues -- 0.99661 0.99681 1.00239 1.01693 1.02108 Beta virt. eigenvalues -- 1.02891 1.03118 1.03425 1.03826 1.04789 Beta virt. eigenvalues -- 1.05324 1.06755 1.06917 1.07732 1.08527 Beta virt. eigenvalues -- 1.10207 1.10567 1.11037 1.11729 1.12107 Beta virt. eigenvalues -- 1.12569 1.13607 1.14698 1.15153 1.16320 Beta virt. eigenvalues -- 1.16990 1.17074 1.17548 1.17980 1.19236 Beta virt. eigenvalues -- 1.19331 1.19913 1.20685 1.21463 1.21973 Beta virt. eigenvalues -- 1.23229 1.23647 1.24827 1.26028 1.27258 Beta virt. eigenvalues -- 1.27556 1.27796 1.28699 1.30196 1.30358 Beta virt. eigenvalues -- 1.32670 1.33472 1.33803 1.34738 1.35497 Beta virt. eigenvalues -- 1.35946 1.36517 1.37057 1.38461 1.39060 Beta virt. eigenvalues -- 1.39805 1.40425 1.40584 1.42500 1.43345 Beta virt. eigenvalues -- 1.43914 1.44410 1.45520 1.46593 1.46778 Beta virt. eigenvalues -- 1.47810 1.48529 1.49255 1.50428 1.51324 Beta virt. eigenvalues -- 1.51721 1.52729 1.53589 1.54301 1.54795 Beta virt. eigenvalues -- 1.55434 1.56770 1.57078 1.58252 1.58626 Beta virt. eigenvalues -- 1.58980 1.59875 1.60589 1.60921 1.62016 Beta virt. eigenvalues -- 1.62372 1.63633 1.64309 1.65132 1.65332 Beta virt. eigenvalues -- 1.66238 1.67359 1.67649 1.68330 1.69319 Beta virt. eigenvalues -- 1.70095 1.71218 1.71620 1.71856 1.72341 Beta virt. eigenvalues -- 1.72824 1.74055 1.74383 1.75598 1.77377 Beta virt. eigenvalues -- 1.78935 1.79147 1.80052 1.81083 1.81934 Beta virt. eigenvalues -- 1.82890 1.83364 1.84393 1.84985 1.85722 Beta virt. eigenvalues -- 1.87073 1.87640 1.88735 1.90000 1.91029 Beta virt. eigenvalues -- 1.92019 1.92976 1.93030 1.94417 1.95024 Beta virt. eigenvalues -- 1.95846 1.96756 1.98305 1.99507 2.00885 Beta virt. eigenvalues -- 2.02456 2.03424 2.05652 2.06248 2.06410 Beta virt. eigenvalues -- 2.08053 2.08626 2.10156 2.11059 2.11756 Beta virt. eigenvalues -- 2.12135 2.12957 2.13157 2.15445 2.16489 Beta virt. eigenvalues -- 2.17354 2.18325 2.18670 2.19973 2.21226 Beta virt. eigenvalues -- 2.21786 2.23966 2.25623 2.26161 2.27958 Beta virt. eigenvalues -- 2.28659 2.29323 2.30318 2.30786 2.31277 Beta virt. eigenvalues -- 2.33526 2.34706 2.35616 2.36490 2.38010 Beta virt. eigenvalues -- 2.39819 2.42000 2.42747 2.43089 2.44840 Beta virt. eigenvalues -- 2.45887 2.48861 2.50419 2.52582 2.52989 Beta virt. eigenvalues -- 2.55367 2.56458 2.57628 2.58823 2.60822 Beta virt. eigenvalues -- 2.62693 2.63717 2.64857 2.68038 2.68436 Beta virt. eigenvalues -- 2.69147 2.71286 2.72457 2.73862 2.75450 Beta virt. eigenvalues -- 2.78118 2.81116 2.81866 2.84708 2.85543 Beta virt. eigenvalues -- 2.86843 2.87956 2.90114 2.91029 2.93538 Beta virt. eigenvalues -- 2.96842 2.98433 3.00167 3.01323 3.02526 Beta virt. eigenvalues -- 3.04521 3.07417 3.08021 3.10698 3.13028 Beta virt. eigenvalues -- 3.15026 3.17105 3.18942 3.19839 3.21474 Beta virt. eigenvalues -- 3.22818 3.23933 3.24983 3.26495 3.27984 Beta virt. eigenvalues -- 3.30595 3.31660 3.31947 3.33444 3.35178 Beta virt. eigenvalues -- 3.36581 3.37333 3.39403 3.40531 3.41472 Beta virt. eigenvalues -- 3.43132 3.44209 3.45729 3.46306 3.47905 Beta virt. eigenvalues -- 3.49397 3.49963 3.51787 3.53365 3.54153 Beta virt. eigenvalues -- 3.54707 3.56863 3.58382 3.59485 3.59814 Beta virt. eigenvalues -- 3.61774 3.64033 3.66992 3.67139 3.68569 Beta virt. eigenvalues -- 3.70388 3.70886 3.71794 3.72302 3.73797 Beta virt. eigenvalues -- 3.74722 3.75737 3.77987 3.78082 3.80021 Beta virt. eigenvalues -- 3.81361 3.81932 3.83210 3.84191 3.85930 Beta virt. eigenvalues -- 3.87162 3.88374 3.90401 3.90924 3.92519 Beta virt. eigenvalues -- 3.94040 3.96183 3.96869 3.97558 4.00342 Beta virt. eigenvalues -- 4.01497 4.03538 4.04581 4.05762 4.06872 Beta virt. eigenvalues -- 4.07507 4.08929 4.10109 4.11465 4.12471 Beta virt. eigenvalues -- 4.15107 4.16197 4.18368 4.18995 4.21974 Beta virt. eigenvalues -- 4.22503 4.23331 4.24174 4.26801 4.27448 Beta virt. eigenvalues -- 4.28327 4.29506 4.31755 4.33340 4.34012 Beta virt. eigenvalues -- 4.35962 4.37904 4.40322 4.40999 4.41825 Beta virt. eigenvalues -- 4.42668 4.43927 4.46311 4.47172 4.49712 Beta virt. eigenvalues -- 4.50039 4.52926 4.54368 4.56271 4.57524 Beta virt. eigenvalues -- 4.58643 4.59634 4.62082 4.62793 4.64233 Beta virt. eigenvalues -- 4.65500 4.67422 4.68599 4.70336 4.71476 Beta virt. eigenvalues -- 4.72595 4.74494 4.76999 4.78592 4.79849 Beta virt. eigenvalues -- 4.81946 4.82294 4.84508 4.85037 4.88381 Beta virt. eigenvalues -- 4.89564 4.91133 4.92628 4.94496 4.96039 Beta virt. eigenvalues -- 4.97617 4.99514 4.99931 5.00807 5.01676 Beta virt. eigenvalues -- 5.04947 5.05746 5.07953 5.08783 5.09936 Beta virt. eigenvalues -- 5.12220 5.13311 5.15002 5.17100 5.18088 Beta virt. eigenvalues -- 5.19666 5.20770 5.22346 5.24210 5.24422 Beta virt. eigenvalues -- 5.29020 5.30831 5.31276 5.32884 5.35074 Beta virt. eigenvalues -- 5.37200 5.37359 5.39554 5.42367 5.45001 Beta virt. eigenvalues -- 5.46893 5.49330 5.49622 5.54102 5.57057 Beta virt. eigenvalues -- 5.60966 5.62206 5.63545 5.65321 5.70586 Beta virt. eigenvalues -- 5.76888 5.78284 5.83603 5.85086 5.91284 Beta virt. eigenvalues -- 5.92378 5.93414 5.94219 5.97736 5.98296 Beta virt. eigenvalues -- 6.02251 6.03947 6.05468 6.07402 6.11052 Beta virt. eigenvalues -- 6.14216 6.18887 6.20875 6.24539 6.30723 Beta virt. eigenvalues -- 6.31689 6.39909 6.46409 6.47555 6.49241 Beta virt. eigenvalues -- 6.53668 6.56550 6.58394 6.59303 6.61897 Beta virt. eigenvalues -- 6.62056 6.64714 6.66658 6.67791 6.68463 Beta virt. eigenvalues -- 6.71878 6.72832 6.76265 6.78440 6.80902 Beta virt. eigenvalues -- 6.88811 6.91025 6.94826 6.95868 6.96113 Beta virt. eigenvalues -- 6.98096 6.99066 7.04291 7.07258 7.08594 Beta virt. eigenvalues -- 7.08876 7.13050 7.14821 7.16556 7.20066 Beta virt. eigenvalues -- 7.29213 7.30407 7.32310 7.41214 7.43106 Beta virt. eigenvalues -- 7.47534 7.50623 7.55717 7.61725 7.62603 Beta virt. eigenvalues -- 7.69156 7.90611 8.02181 8.02614 8.20693 Beta virt. eigenvalues -- 8.43252 8.51524 14.36470 15.36502 15.54109 Beta virt. eigenvalues -- 15.73630 17.11288 17.63261 18.18202 18.41953 Beta virt. eigenvalues -- 19.33629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.097489 0.348943 0.458466 0.423019 -0.261843 -0.071188 2 H 0.348943 0.359051 -0.006465 -0.023537 0.025502 -0.013260 3 H 0.458466 -0.006465 0.396656 0.000060 -0.028208 -0.019356 4 H 0.423019 -0.023537 0.000060 0.436980 -0.076681 0.013579 5 C -0.261843 0.025502 -0.028208 -0.076681 5.960106 0.341441 6 H -0.071188 -0.013260 -0.019356 0.013579 0.341441 0.675763 7 C -0.004793 0.014679 -0.002670 -0.057366 -0.130070 -0.201482 8 H 0.034243 -0.001659 0.000410 0.008357 -0.036823 -0.035096 9 C -0.063826 -0.004051 0.002906 -0.008668 -0.038642 0.020985 10 H -0.000911 0.001095 -0.000482 0.000936 -0.024039 -0.002311 11 H 0.000391 -0.000761 0.000980 -0.001756 0.032024 0.006766 12 C -0.009525 0.007607 -0.000340 0.000577 -0.040619 -0.000004 13 H 0.000241 -0.000312 0.000519 -0.000959 0.008926 -0.002154 14 H 0.004500 0.001421 -0.000213 0.001075 -0.013567 -0.000823 15 H -0.020951 -0.003438 -0.000539 -0.003164 0.012242 -0.001339 16 O 0.044217 0.000176 0.004327 0.001716 -0.199407 -0.145317 17 O -0.017401 -0.001484 0.000583 -0.000716 -0.026050 -0.001514 18 H 0.001278 0.001443 0.000941 -0.018737 -0.021365 -0.000716 19 O 0.064705 -0.002427 -0.000504 0.033249 -0.030791 0.019151 20 O -0.017110 0.001194 0.000869 -0.017503 -0.000801 -0.002881 7 8 9 10 11 12 1 C -0.004793 0.034243 -0.063826 -0.000911 0.000391 -0.009525 2 H 0.014679 -0.001659 -0.004051 0.001095 -0.000761 0.007607 3 H -0.002670 0.000410 0.002906 -0.000482 0.000980 -0.000340 4 H -0.057366 0.008357 -0.008668 0.000936 -0.001756 0.000577 5 C -0.130070 -0.036823 -0.038642 -0.024039 0.032024 -0.040619 6 H -0.201482 -0.035096 0.020985 -0.002311 0.006766 -0.000004 7 C 6.967108 0.289336 -0.673334 -0.068917 -0.227144 0.033660 8 H 0.289336 0.714815 -0.280337 -0.027012 -0.062752 0.003540 9 C -0.673334 -0.280337 6.316525 0.473028 0.557065 -0.011749 10 H -0.068917 -0.027012 0.473028 0.496842 -0.016198 -0.041394 11 H -0.227144 -0.062752 0.557065 -0.016198 0.545989 -0.080659 12 C 0.033660 0.003540 -0.011749 -0.041394 -0.080659 5.906402 13 H -0.006791 0.001909 0.036410 0.004748 0.002992 0.326328 14 H 0.020142 0.002701 -0.085024 -0.014277 -0.022717 0.513561 15 H -0.022501 -0.000011 0.040848 -0.014059 0.009105 0.306394 16 O 0.114783 -0.015399 -0.011344 0.007773 -0.005157 0.000320 17 O -0.172664 0.035423 0.036704 -0.001635 0.002197 -0.000359 18 H -0.014815 -0.035774 0.040928 0.001511 0.002311 0.001078 19 O -0.465899 -0.055224 0.104144 -0.006444 0.027928 0.013264 20 O -0.126424 0.052143 -0.009604 0.002525 -0.003523 -0.006212 13 14 15 16 17 18 1 C 0.000241 0.004500 -0.020951 0.044217 -0.017401 0.001278 2 H -0.000312 0.001421 -0.003438 0.000176 -0.001484 0.001443 3 H 0.000519 -0.000213 -0.000539 0.004327 0.000583 0.000941 4 H -0.000959 0.001075 -0.003164 0.001716 -0.000716 -0.018737 5 C 0.008926 -0.013567 0.012242 -0.199407 -0.026050 -0.021365 6 H -0.002154 -0.000823 -0.001339 -0.145317 -0.001514 -0.000716 7 C -0.006791 0.020142 -0.022501 0.114783 -0.172664 -0.014815 8 H 0.001909 0.002701 -0.000011 -0.015399 0.035423 -0.035774 9 C 0.036410 -0.085024 0.040848 -0.011344 0.036704 0.040928 10 H 0.004748 -0.014277 -0.014059 0.007773 -0.001635 0.001511 11 H 0.002992 -0.022717 0.009105 -0.005157 0.002197 0.002311 12 C 0.326328 0.513561 0.306394 0.000320 -0.000359 0.001078 13 H 0.352024 -0.021024 0.016370 -0.000386 -0.000731 -0.001041 14 H -0.021024 0.449069 -0.029055 -0.000005 0.000267 0.000176 15 H 0.016370 -0.029055 0.409710 -0.000368 -0.000253 -0.000586 16 O -0.000386 -0.000005 -0.000368 8.928921 -0.219631 0.008880 17 O -0.000731 0.000267 -0.000253 -0.219631 8.869978 0.016249 18 H -0.001041 0.000176 -0.000586 0.008880 0.016249 0.593302 19 O 0.013659 -0.003879 0.001060 0.026093 0.015080 0.030283 20 O 0.000440 -0.000642 -0.000695 -0.029343 0.004568 0.072148 19 20 1 C 0.064705 -0.017110 2 H -0.002427 0.001194 3 H -0.000504 0.000869 4 H 0.033249 -0.017503 5 C -0.030791 -0.000801 6 H 0.019151 -0.002881 7 C -0.465899 -0.126424 8 H -0.055224 0.052143 9 C 0.104144 -0.009604 10 H -0.006444 0.002525 11 H 0.027928 -0.003523 12 C 0.013264 -0.006212 13 H 0.013659 0.000440 14 H -0.003879 -0.000642 15 H 0.001060 -0.000695 16 O 0.026093 -0.029343 17 O 0.015080 0.004568 18 H 0.030283 0.072148 19 O 9.033457 -0.284503 20 O -0.284503 8.850419 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014476 -0.007039 0.009596 -0.007286 0.000810 -0.001663 2 H -0.007039 0.007390 -0.003116 0.001432 0.007807 -0.003467 3 H 0.009596 -0.003116 0.004101 -0.000318 -0.008561 0.000416 4 H -0.007286 0.001432 -0.000318 -0.005519 0.007835 0.000162 5 C 0.000810 0.007807 -0.008561 0.007835 0.037501 -0.017276 6 H -0.001663 -0.003467 0.000416 0.000162 -0.017276 0.021181 7 C -0.008541 -0.000455 -0.001191 0.004936 0.013830 -0.029847 8 H -0.003895 -0.000146 0.000201 -0.000820 0.009491 -0.006809 9 C 0.000270 -0.003584 0.000656 -0.000957 0.010410 0.019311 10 H -0.000964 0.000485 -0.000102 -0.000192 0.002057 -0.002430 11 H 0.000867 -0.000347 0.000097 -0.000071 -0.000481 0.001964 12 C 0.000714 -0.001102 0.000233 -0.000307 -0.000268 0.000267 13 H -0.000098 0.000646 -0.000054 -0.000072 0.000113 -0.000793 14 H 0.000060 -0.000276 0.000014 0.000014 -0.000245 0.000410 15 H -0.000184 0.000569 -0.000009 -0.000010 0.000625 -0.000433 16 O 0.002941 -0.000374 0.001554 -0.000639 -0.007662 -0.000929 17 O 0.003164 -0.000727 -0.000207 0.000900 -0.000032 0.015397 18 H 0.001897 -0.000911 0.000376 0.000280 -0.002670 0.001396 19 O -0.000783 0.003623 -0.000762 -0.000955 -0.000232 0.001004 20 O 0.001986 -0.001277 0.000578 -0.000584 -0.002387 0.000951 7 8 9 10 11 12 1 C -0.008541 -0.003895 0.000270 -0.000964 0.000867 0.000714 2 H -0.000455 -0.000146 -0.003584 0.000485 -0.000347 -0.001102 3 H -0.001191 0.000201 0.000656 -0.000102 0.000097 0.000233 4 H 0.004936 -0.000820 -0.000957 -0.000192 -0.000071 -0.000307 5 C 0.013830 0.009491 0.010410 0.002057 -0.000481 -0.000268 6 H -0.029847 -0.006809 0.019311 -0.002430 0.001964 0.000267 7 C 0.941538 0.063779 -0.256953 0.023654 -0.081807 0.005258 8 H 0.063779 -0.066102 -0.008445 0.001756 0.001196 -0.002533 9 C -0.256953 -0.008445 0.118701 -0.019520 0.045770 -0.006561 10 H 0.023654 0.001756 -0.019520 0.001106 -0.006410 0.001123 11 H -0.081807 0.001196 0.045770 -0.006410 0.027606 0.001245 12 C 0.005258 -0.002533 -0.006561 0.001123 0.001245 0.031674 13 H 0.005400 -0.000186 -0.003875 0.000875 -0.001986 -0.001954 14 H -0.001625 0.000030 0.001233 0.000300 0.000303 0.002207 15 H -0.000070 -0.000549 0.000499 0.000281 -0.000160 -0.001863 16 O 0.012686 0.001868 -0.004419 0.000361 -0.000925 0.000122 17 O -0.124475 -0.067821 0.030773 -0.000662 0.004945 0.000016 18 H -0.015179 0.000583 0.005036 -0.000374 0.000774 0.000115 19 O -0.107605 -0.007899 0.022440 -0.000151 0.008916 0.001148 20 O -0.004336 -0.000191 0.005106 -0.000294 0.000511 0.000296 13 14 15 16 17 18 1 C -0.000098 0.000060 -0.000184 0.002941 0.003164 0.001897 2 H 0.000646 -0.000276 0.000569 -0.000374 -0.000727 -0.000911 3 H -0.000054 0.000014 -0.000009 0.001554 -0.000207 0.000376 4 H -0.000072 0.000014 -0.000010 -0.000639 0.000900 0.000280 5 C 0.000113 -0.000245 0.000625 -0.007662 -0.000032 -0.002670 6 H -0.000793 0.000410 -0.000433 -0.000929 0.015397 0.001396 7 C 0.005400 -0.001625 -0.000070 0.012686 -0.124475 -0.015179 8 H -0.000186 0.000030 -0.000549 0.001868 -0.067821 0.000583 9 C -0.003875 0.001233 0.000499 -0.004419 0.030773 0.005036 10 H 0.000875 0.000300 0.000281 0.000361 -0.000662 -0.000374 11 H -0.001986 0.000303 -0.000160 -0.000925 0.004945 0.000774 12 C -0.001954 0.002207 -0.001863 0.000122 0.000016 0.000115 13 H 0.000622 -0.001062 0.000911 0.000164 -0.000501 -0.000116 14 H -0.001062 0.000424 -0.000716 -0.000039 0.000234 0.000035 15 H 0.000911 -0.000716 0.001805 -0.000001 0.000096 0.000051 16 O 0.000164 -0.000039 -0.000001 0.060415 -0.032760 -0.001042 17 O -0.000501 0.000234 0.000096 -0.032760 0.565121 0.005483 18 H -0.000116 0.000035 0.000051 -0.001042 0.005483 -0.000592 19 O 0.000343 -0.000128 0.000297 -0.001552 0.014394 -0.002286 20 O -0.000083 0.000042 0.000006 -0.001649 0.000022 0.004831 19 20 1 C -0.000783 0.001986 2 H 0.003623 -0.001277 3 H -0.000762 0.000578 4 H -0.000955 -0.000584 5 C -0.000232 -0.002387 6 H 0.001004 0.000951 7 C -0.107605 -0.004336 8 H -0.007899 -0.000191 9 C 0.022440 0.005106 10 H -0.000151 -0.000294 11 H 0.008916 0.000511 12 C 0.001148 0.000296 13 H 0.000343 -0.000083 14 H -0.000128 0.000042 15 H 0.000297 0.000006 16 O -0.001552 -0.001649 17 O 0.014394 0.000022 18 H -0.002286 0.004831 19 O 0.227550 -0.017454 20 O -0.017454 0.036805 Mulliken charges and spin densities: 1 2 1 C -1.009941 0.006327 2 H 0.296282 -0.000871 3 H 0.192061 0.003503 4 H 0.289540 -0.002169 5 C 0.548667 0.050665 6 H 0.419758 -0.001190 7 C 0.735162 0.438997 8 H 0.407211 -0.086494 9 C -0.442965 -0.044110 10 H 0.229223 0.000901 11 H 0.232919 0.002007 12 C -0.921871 0.029830 13 H 0.268834 -0.001707 14 H 0.198316 0.001216 15 H 0.301230 0.001145 16 O -0.510848 0.028118 17 O -0.538612 0.413359 18 H 0.322502 -0.002316 19 O -0.532403 0.139909 20 O -0.485064 0.022880 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.232058 0.006790 5 C 0.968424 0.049476 7 C 0.735162 0.438997 9 C 0.019177 -0.041202 12 C -0.153490 0.030483 16 O -0.510848 0.028118 17 O -0.131401 0.326865 19 O -0.532403 0.139909 20 O -0.162562 0.020563 Electronic spatial extent (au): = 1222.3552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1709 Y= 2.1167 Z= -0.2829 Tot= 3.8229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4018 YY= -56.2638 ZZ= -57.3111 XY= 0.0645 XZ= -4.8052 YZ= -3.4296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2571 YY= 0.3951 ZZ= -0.6522 XY= 0.0645 XZ= -4.8052 YZ= -3.4296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7636 YYY= 3.3946 ZZZ= -2.7292 XYY= 2.5191 XXY= -5.8688 XXZ= -6.1545 XZZ= -2.6385 YZZ= 0.3005 YYZ= 3.6296 XYZ= -1.3026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0056 YYYY= -392.8144 ZZZZ= -362.6796 XXXY= -3.4113 XXXZ= -18.4844 YYYX= 10.2330 YYYZ= -1.0117 ZZZX= -3.5030 ZZZY= 4.3063 XXYY= -198.6466 XXZZ= -198.9515 YYZZ= -125.3602 XXYZ= 1.9557 YYXZ= 1.8088 ZZXY= 2.6661 N-N= 5.223197094729D+02 E-N=-2.210894874880D+03 KE= 4.949748898273D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00204 2.28967 0.81701 0.76375 2 H(1) 0.00018 0.81325 0.29019 0.27127 3 H(1) 0.00202 9.01357 3.21626 3.00660 4 H(1) -0.00020 -0.87968 -0.31389 -0.29343 5 C(13) -0.01398 -15.71876 -5.60884 -5.24321 6 H(1) 0.00157 7.01804 2.50421 2.34097 7 C(13) 0.03931 44.18914 15.76778 14.73991 8 H(1) -0.00873 -39.00684 -13.91861 -13.01128 9 C(13) -0.00830 -9.32929 -3.32892 -3.11192 10 H(1) 0.00249 11.11033 3.96444 3.70601 11 H(1) 0.00231 10.33164 3.68659 3.44626 12 C(13) 0.01728 19.42056 6.92974 6.47800 13 H(1) -0.00043 -1.92775 -0.68787 -0.64303 14 H(1) 0.00052 2.30321 0.82184 0.76827 15 H(1) -0.00038 -1.69070 -0.60328 -0.56396 16 O(17) 0.04623 -28.02693 -10.00070 -9.34878 17 O(17) 0.04426 -26.83211 -9.57436 -8.95023 18 H(1) -0.00068 -3.02275 -1.07859 -1.00828 19 O(17) 0.02333 -14.14517 -5.04735 -4.71832 20 O(17) 0.00917 -5.56125 -1.98439 -1.85503 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006704 -0.000736 0.007439 2 Atom -0.002262 0.001275 0.000987 3 Atom -0.002312 0.001763 0.000549 4 Atom -0.003642 -0.001176 0.004818 5 Atom 0.036302 0.004817 -0.041119 6 Atom -0.003297 0.008835 -0.005538 7 Atom -0.075435 -0.080605 0.156039 8 Atom 0.093454 -0.073558 -0.019896 9 Atom 0.013503 -0.008737 -0.004766 10 Atom 0.004331 -0.004647 0.000316 11 Atom 0.007500 -0.003915 -0.003585 12 Atom 0.016279 -0.013311 -0.002969 13 Atom 0.003861 -0.003793 -0.000068 14 Atom 0.004911 -0.003200 -0.001712 15 Atom 0.001876 0.002091 -0.003967 16 Atom -0.114343 0.249556 -0.135213 17 Atom 0.531932 0.180574 -0.712506 18 Atom 0.004186 -0.007050 0.002863 19 Atom -0.353628 -0.085920 0.439548 20 Atom -0.048854 0.127461 -0.078607 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002262 -0.003198 -0.010681 2 Atom -0.001779 0.002640 -0.004769 3 Atom 0.001331 0.000129 -0.003230 4 Atom 0.001520 -0.001576 -0.003518 5 Atom 0.064904 0.003963 -0.005684 6 Atom -0.003106 -0.000133 0.003182 7 Atom -0.185492 0.276102 -0.279321 8 Atom 0.036193 0.096602 0.008618 9 Atom -0.003192 0.003619 -0.001186 10 Atom -0.003771 -0.007669 0.003213 11 Atom 0.005751 -0.004390 -0.001080 12 Atom -0.014825 0.022987 -0.009985 13 Atom -0.001639 0.003763 0.001038 14 Atom -0.000909 -0.001197 -0.000505 15 Atom -0.003831 0.001527 -0.001988 16 Atom 0.076535 0.030384 0.153658 17 Atom 1.278252 0.575193 0.494947 18 Atom 0.002064 0.000513 0.009174 19 Atom -0.096756 0.158489 -0.520275 20 Atom -0.096517 0.068019 -0.072514 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -1.085 -0.387 -0.362 -0.0711 0.8286 0.5553 1 C(13) Bbb -0.0074 -0.992 -0.354 -0.331 0.9822 -0.0389 0.1838 Bcc 0.0155 2.077 0.741 0.693 -0.1739 -0.5585 0.8111 Baa -0.0041 -2.199 -0.785 -0.734 -0.5823 0.4221 0.6948 2 H(1) Bbb -0.0028 -1.513 -0.540 -0.505 0.7468 0.6154 0.2520 Bcc 0.0070 3.713 1.325 1.238 0.3212 -0.6656 0.6736 Baa -0.0032 -1.729 -0.617 -0.577 0.7567 -0.4847 -0.4388 3 H(1) Bbb -0.0013 -0.712 -0.254 -0.237 0.6390 0.4063 0.6531 Bcc 0.0046 2.441 0.871 0.814 0.1382 0.7746 -0.6172 Baa -0.0044 -2.330 -0.831 -0.777 0.8954 -0.4450 -0.0168 4 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 0.4007 0.7886 0.4664 Bcc 0.0069 3.656 1.304 1.219 -0.1943 -0.4243 0.8844 Baa -0.0510 -6.850 -2.444 -2.285 -0.5059 0.6459 0.5717 5 C(13) Bbb -0.0363 -4.871 -1.738 -1.625 0.3555 -0.4478 0.8204 Bcc 0.0873 11.721 4.182 3.910 0.7859 0.6183 -0.0031 Baa -0.0063 -3.372 -1.203 -1.125 -0.2064 -0.2414 0.9482 6 H(1) Bbb -0.0039 -2.073 -0.740 -0.692 0.9530 0.1700 0.2507 Bcc 0.0102 5.445 1.943 1.816 -0.2217 0.9554 0.1950 Baa -0.2662 -35.719 -12.745 -11.914 0.2433 0.8746 0.4195 7 C(13) Bbb -0.2591 -34.765 -12.405 -11.596 0.8403 0.0260 -0.5415 Bcc 0.5252 70.483 25.150 23.511 0.4844 -0.4842 0.7286 Baa -0.0878 -46.822 -16.707 -15.618 -0.4169 0.7612 0.4968 8 H(1) Bbb -0.0666 -35.548 -12.684 -11.857 -0.2920 -0.6297 0.7199 Bcc 0.1544 82.370 29.392 27.476 0.8608 0.1550 0.4848 Baa -0.0093 -1.248 -0.445 -0.416 0.1104 0.9796 0.1681 9 C(13) Bbb -0.0054 -0.721 -0.257 -0.241 -0.2095 -0.1424 0.9674 Bcc 0.0147 1.969 0.703 0.657 0.9716 -0.1421 0.1895 Baa -0.0062 -3.321 -1.185 -1.108 0.0022 0.8986 -0.4388 10 H(1) Bbb -0.0055 -2.945 -1.051 -0.982 0.6553 0.3301 0.6794 Bcc 0.0117 6.267 2.236 2.090 0.7554 -0.2891 -0.5881 Baa -0.0066 -3.510 -1.252 -1.171 -0.4468 0.8191 -0.3598 11 H(1) Bbb -0.0047 -2.490 -0.888 -0.830 0.1081 0.4486 0.8872 Bcc 0.0112 5.999 2.141 2.001 0.8881 0.3575 -0.2890 Baa -0.0196 -2.625 -0.937 -0.876 0.2339 0.9415 0.2425 12 C(13) Bbb -0.0183 -2.450 -0.874 -0.817 -0.5729 -0.0681 0.8168 Bcc 0.0378 5.075 1.811 1.693 0.7856 -0.3300 0.5234 Baa -0.0050 -2.667 -0.952 -0.890 0.3389 0.8346 -0.4344 13 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 -0.3792 0.5437 0.7488 Bcc 0.0062 3.318 1.184 1.107 0.8610 -0.0890 0.5007 Baa -0.0035 -1.889 -0.674 -0.630 0.1493 0.9236 0.3530 14 H(1) Bbb -0.0017 -0.886 -0.316 -0.295 0.1166 -0.3710 0.9213 Bcc 0.0052 2.774 0.990 0.925 0.9819 -0.0964 -0.1631 Baa -0.0046 -2.451 -0.874 -0.817 -0.0878 0.2374 0.9674 15 H(1) Bbb -0.0018 -0.971 -0.347 -0.324 0.7354 0.6706 -0.0979 Bcc 0.0064 3.422 1.221 1.141 -0.6720 0.7028 -0.2335 Baa -0.1892 13.693 4.886 4.567 -0.0550 -0.3214 0.9453 16 O(17) Bbb -0.1298 9.391 3.351 3.132 0.9809 -0.1943 -0.0090 Bcc 0.3190 -23.083 -8.237 -7.700 0.1865 0.9268 0.3260 Baa -0.9396 67.988 24.260 22.678 -0.5886 0.3495 0.7290 17 O(17) Bbb -0.9299 67.289 24.010 22.445 -0.3608 0.6933 -0.6238 Bcc 1.8695 -135.277 -48.270 -45.124 0.7235 0.6302 0.2820 Baa -0.0127 -6.753 -2.410 -2.253 -0.0899 0.8587 -0.5046 18 H(1) Bbb 0.0038 2.043 0.729 0.681 0.9453 -0.0859 -0.3146 Bcc 0.0088 4.710 1.681 1.571 0.3135 0.5053 0.8040 Baa -0.4061 29.382 10.484 9.801 -0.0283 0.8490 0.5277 19 O(17) Bbb -0.3838 27.769 9.909 9.263 0.9867 0.1084 -0.1214 Bcc 0.7898 -57.151 -20.393 -19.063 0.1603 -0.5172 0.8407 Baa -0.1335 9.657 3.446 3.221 -0.6440 -0.0258 0.7646 20 O(17) Bbb -0.0684 4.946 1.765 1.650 0.6427 0.5238 0.5590 Bcc 0.2018 -14.603 -5.211 -4.871 -0.4149 0.8514 -0.3208 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\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,0.3390849845,1.6519088454,-1.1635381598\H,-0.6823206914, 1.9790392271,-1.3467479967\H,0.9840742414,2.529308854,-1.1558482855\H, 0.6410772964,0.9960515677,-1.9771437294\C,0.4194845693,0.9506723466,0. 1726165715\H,0.0571120624,1.5863808618,0.9854959615\C,-0.3291327469,-0 .4028281043,0.3149388283\H,0.5718419503,-0.7358019087,1.2025063175\C,- 1.7247713145,-0.3968424409,0.8793193186\H,-1.6657260684,0.026267845,1. 8832879794\H,-2.046368854,-1.4327355212,0.9871528673\C,-2.7432771939,0 .3824050917,0.0454501906\H,-2.7750788509,0.0137191694,-0.9788676349\H, -3.7380961893,0.2776562322,0.4757879277\H,-2.5058092739,1.4460381854,0 .0202618797\O,1.7722109846,0.5934301278,0.4318745121\O,1.7064269245,-0 .22055957,1.5660029334\H,1.6002473199,-0.8646786168,-0.7638270496\O,-0 .2872616552,-1.2409264377,-0.7577135273\O,1.019072505,-1.4527597544,-1 .2806069042\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8125946\S2=0.7 59262\S2-1=0.\S2A=0.750046\RMSD=7.520e-09\RMSF=2.127e-06\Dipole=-1.237 909,0.8540926,-0.0171484\Quadrupole=0.2133153,0.8537423,-1.0670576,0.4 684821,-3.5682678,-2.353212\PG=C01 [X(C5H11O4)]\\@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 5 days 11 hours 4 minutes 59.5 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:56:39 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.3390849845,1.6519088454,-1.1635381598 H,0,-0.6823206914,1.9790392271,-1.3467479967 H,0,0.9840742414,2.529308854,-1.1558482855 H,0,0.6410772964,0.9960515677,-1.9771437294 C,0,0.4194845693,0.9506723466,0.1726165715 H,0,0.0571120624,1.5863808618,0.9854959615 C,0,-0.3291327469,-0.4028281043,0.3149388283 H,0,0.5718419503,-0.7358019087,1.2025063175 C,0,-1.7247713145,-0.3968424409,0.8793193186 H,0,-1.6657260684,0.026267845,1.8832879794 H,0,-2.046368854,-1.4327355212,0.9871528673 C,0,-2.7432771939,0.3824050917,0.0454501906 H,0,-2.7750788509,0.0137191694,-0.9788676349 H,0,-3.7380961893,0.2776562322,0.4757879277 H,0,-2.5058092739,1.4460381854,0.0202618797 O,0,1.7722109846,0.5934301278,0.4318745121 O,0,1.7064269245,-0.22055957,1.5660029334 H,0,1.6002473199,-0.8646786168,-0.7638270496 O,0,-0.2872616552,-1.2409264377,-0.7577135273 O,0,1.019072505,-1.4527597544,-1.2806069042 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4229 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3078 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5054 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3619 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.298 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.09 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5297 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3976 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.975 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.423 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.358 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.418 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7766 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0642 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6411 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.5171 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.7045 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.3704 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.1589 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.1825 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.9951 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.8688 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.2494 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 118.5349 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 116.6963 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.6593 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.8956 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 109.0396 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.7214 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.2375 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.8682 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.5146 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.0659 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.8822 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.9749 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.0811 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.1112 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.3829 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.206 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.3564 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.5774 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.4383 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.5841 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 114.1587 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 105.2278 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -56.2479 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 66.6977 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -176.8556 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 62.6792 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -174.3753 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -57.9286 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -176.424 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -53.4785 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 62.9682 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 151.1506 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -94.4622 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 39.094 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -83.1274 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 31.2598 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 164.8159 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 31.3256 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 145.7127 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -80.7311 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -170.9904 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.7573 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -45.6375 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -11.1145 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -130.9949 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 106.4728 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -59.8652 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -174.8811 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 62.3332 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 39.795 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -75.2209 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 161.9935 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 163.3638 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 48.3479 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -74.4377 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 49.4188 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -48.31 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -172.92 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -14.8804 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 55.8879 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 175.7386 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -65.003 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 176.6356 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -63.5137 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 55.7447 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -65.7514 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 54.0992 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 173.3577 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.8868 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -4.3899 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 0.339085 1.651909 -1.163538 2 1 0 -0.682321 1.979039 -1.346748 3 1 0 0.984074 2.529309 -1.155848 4 1 0 0.641077 0.996052 -1.977144 5 6 0 0.419485 0.950672 0.172617 6 1 0 0.057112 1.586381 0.985496 7 6 0 -0.329133 -0.402828 0.314939 8 1 0 0.571842 -0.735802 1.202506 9 6 0 -1.724771 -0.396842 0.879319 10 1 0 -1.665726 0.026268 1.883288 11 1 0 -2.046369 -1.432736 0.987153 12 6 0 -2.743277 0.382405 0.045450 13 1 0 -2.775079 0.013719 -0.978868 14 1 0 -3.738096 0.277656 0.475788 15 1 0 -2.505809 1.446038 0.020262 16 8 0 1.772211 0.593430 0.431875 17 8 0 1.706427 -0.220560 1.566003 18 1 0 1.600247 -0.864679 -0.763827 19 8 0 -0.287262 -1.240926 -0.757714 20 8 0 1.019073 -1.452760 -1.280607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088049 0.000000 3 H 1.088991 1.765251 0.000000 4 H 1.087797 1.764949 1.772865 0.000000 5 C 1.511127 2.140089 2.139082 2.161627 0.000000 6 H 2.168444 2.477964 2.516690 3.076806 1.093715 7 C 2.618082 2.925617 3.533434 2.855138 1.553270 8 H 3.369496 3.929629 4.048792 3.621365 1.981939 9 C 3.553892 3.418610 4.476842 3.961916 2.629270 10 H 3.993135 3.900453 4.745841 4.600517 2.851144 11 H 4.453189 4.352922 5.428981 4.680644 3.524845 12 C 3.546019 2.955503 4.466034 3.990151 3.215923 13 H 3.523604 2.894383 4.526670 3.692107 3.522646 14 H 4.604277 3.943869 5.480061 5.070515 4.222599 15 H 3.088234 2.340495 3.838749 3.754332 2.970849 16 O 2.391562 3.332887 2.624814 2.691642 1.422921 17 O 3.581362 4.362163 3.935993 3.894740 2.229244 18 H 2.843152 3.692783 3.471671 2.419599 2.359370 19 O 2.987557 3.297152 3.998685 2.711622 2.483568 20 O 3.180417 3.830973 3.984176 2.573853 2.871907 6 7 8 9 10 6 H 0.000000 7 C 2.134428 0.000000 8 H 2.388425 1.307824 0.000000 9 C 2.668250 1.505446 2.343881 0.000000 10 H 2.491617 2.104834 2.459863 1.091083 0.000000 11 H 3.679633 2.112222 2.717926 1.090013 1.754035 12 C 3.189894 2.552902 3.684994 1.529679 2.160000 13 H 3.788574 2.798231 4.064733 2.173607 3.069651 14 H 4.046748 3.479937 4.486734 2.161311 2.517731 15 H 2.742251 2.871073 3.953488 2.178121 2.488444 16 O 2.057672 2.328487 1.949774 3.661930 3.774611 17 O 2.514411 2.396223 1.298032 3.503674 3.396028 18 H 3.383650 2.258218 2.222767 3.738255 4.297393 19 O 3.339317 1.361890 2.199016 2.336405 3.237412 20 O 3.911134 2.337901 2.622955 3.648139 4.405212 11 12 13 14 15 11 H 0.000000 12 C 2.160375 0.000000 13 H 2.547251 1.089113 0.000000 14 H 2.459446 1.088957 1.764395 0.000000 15 H 3.071368 1.090110 1.767004 1.758167 0.000000 16 O 4.358352 4.536903 4.796259 5.519522 4.381532 17 O 3.985965 4.740835 5.158987 5.574910 4.786418 18 H 4.084903 4.590899 4.467808 5.598168 4.776391 19 O 2.485117 3.051604 2.795045 3.966847 3.570291 20 O 3.813144 4.391074 4.078871 5.358164 4.745533 16 17 18 19 20 16 O 0.000000 17 O 1.397553 0.000000 18 H 1.893503 2.419560 0.000000 19 O 3.003566 3.227321 1.924653 0.000000 20 O 2.772490 3.177099 0.975021 1.422955 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 0.319986 1.505524 -1.352430 2 1 0 -0.705353 1.798196 -1.568930 3 1 0 0.955026 2.385090 -1.447237 4 1 0 0.628035 0.764099 -2.086390 5 6 0 0.410506 0.963007 0.055046 6 1 0 0.042307 1.683667 0.790771 7 6 0 -0.322526 -0.373440 0.353744 8 1 0 0.583614 -0.592505 1.270981 9 6 0 -1.717213 -0.318209 0.917806 10 1 0 -1.661304 0.217825 1.866491 11 1 0 -2.026900 -1.338400 1.144592 12 6 0 -2.745834 0.349018 0.003112 13 1 0 -2.775150 -0.134987 -0.972105 14 1 0 -3.738696 0.283311 0.445532 15 1 0 -2.520448 1.405309 -0.144505 16 8 0 1.767609 0.652799 0.349574 17 8 0 1.712898 -0.026493 1.569706 18 1 0 1.610175 -0.934573 -0.670631 19 8 0 -0.272947 -1.328460 -0.615907 20 8 0 1.034837 -1.584399 -1.114903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9926823 1.2616436 1.1939623 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 522.3326625750 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 = 522.3197094729 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts088.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 = 0.7593 S= 0.5046 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) = -497.812594602 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 0.89804936D+02 **** Warning!!: The largest beta MO coefficient is 0.90806889D+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 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= 8.23D+01 3.12D+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= 1.66D+01 5.56D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D+00 1.21D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-02 1.17D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-04 1.83D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.10D-06 1.63D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.22D-08 1.76D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.77D-10 1.69D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.62D-12 1.50D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.62D-14 1.45D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.32D-15 4.97D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-15 3.10D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.27D-15 5.84D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 9.24D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 492 with 63 vectors. Isotropic polarizability for W= 0.000000 88.45 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 -- -19.36085 -19.33656 -19.32577 -19.31062 -10.37944 Alpha occ. eigenvalues -- -10.37273 -10.31407 -10.29932 -10.29678 -1.27918 Alpha occ. eigenvalues -- -1.25401 -1.05771 -0.99564 -0.91212 -0.86539 Alpha occ. eigenvalues -- -0.81289 -0.74513 -0.71976 -0.64995 -0.62937 Alpha occ. eigenvalues -- -0.60481 -0.58009 -0.55973 -0.54692 -0.53729 Alpha occ. eigenvalues -- -0.51848 -0.51039 -0.50170 -0.49555 -0.47984 Alpha occ. eigenvalues -- -0.45993 -0.45285 -0.44373 -0.42559 -0.39308 Alpha occ. eigenvalues -- -0.35507 -0.31240 Alpha virt. eigenvalues -- 0.02516 0.03279 0.03829 0.04272 0.05327 Alpha virt. eigenvalues -- 0.05655 0.05729 0.05947 0.06898 0.07737 Alpha virt. eigenvalues -- 0.08066 0.08786 0.09682 0.10699 0.10841 Alpha virt. eigenvalues -- 0.11247 0.11634 0.11848 0.12017 0.12632 Alpha virt. eigenvalues -- 0.13138 0.13401 0.14198 0.14631 0.14889 Alpha virt. eigenvalues -- 0.15291 0.15874 0.16155 0.16729 0.17592 Alpha virt. eigenvalues -- 0.18419 0.18955 0.19549 0.19626 0.20290 Alpha virt. eigenvalues -- 0.20706 0.21376 0.21479 0.22227 0.23206 Alpha virt. eigenvalues -- 0.23874 0.24254 0.24515 0.25026 0.25570 Alpha virt. eigenvalues -- 0.25727 0.26243 0.27250 0.27476 0.27668 Alpha virt. eigenvalues -- 0.28295 0.28627 0.28931 0.29866 0.30051 Alpha virt. eigenvalues -- 0.30615 0.31493 0.31739 0.32529 0.32987 Alpha virt. eigenvalues -- 0.33340 0.33755 0.34431 0.34621 0.34934 Alpha virt. eigenvalues -- 0.35781 0.36019 0.36799 0.37331 0.37702 Alpha virt. eigenvalues -- 0.38256 0.38552 0.38790 0.39882 0.40181 Alpha virt. eigenvalues -- 0.40991 0.41672 0.41903 0.42205 0.42889 Alpha virt. eigenvalues -- 0.43022 0.43426 0.44228 0.45039 0.45528 Alpha virt. eigenvalues -- 0.45849 0.46497 0.46920 0.47428 0.47637 Alpha virt. eigenvalues -- 0.47860 0.48897 0.49367 0.49891 0.50559 Alpha virt. eigenvalues -- 0.51055 0.51732 0.52515 0.52739 0.53206 Alpha virt. eigenvalues -- 0.53656 0.53988 0.54851 0.55433 0.55791 Alpha virt. eigenvalues -- 0.56715 0.57413 0.57664 0.57882 0.58179 Alpha virt. eigenvalues -- 0.58995 0.59551 0.60220 0.61215 0.61669 Alpha virt. eigenvalues -- 0.61949 0.62341 0.63550 0.64281 0.65041 Alpha virt. eigenvalues -- 0.65635 0.66139 0.67091 0.67953 0.69237 Alpha virt. eigenvalues -- 0.69828 0.71014 0.71975 0.73012 0.73846 Alpha virt. eigenvalues -- 0.74278 0.75638 0.75736 0.76635 0.77218 Alpha virt. eigenvalues -- 0.77365 0.78185 0.78931 0.79189 0.79878 Alpha virt. eigenvalues -- 0.80162 0.80784 0.82085 0.82796 0.83587 Alpha virt. eigenvalues -- 0.84158 0.85169 0.85734 0.86203 0.86759 Alpha virt. eigenvalues -- 0.87306 0.88071 0.88557 0.89253 0.90188 Alpha virt. eigenvalues -- 0.90348 0.90759 0.91511 0.91922 0.92218 Alpha virt. eigenvalues -- 0.92623 0.93607 0.94312 0.95219 0.95400 Alpha virt. eigenvalues -- 0.95881 0.96681 0.97158 0.99139 0.99584 Alpha virt. eigenvalues -- 0.99612 1.00039 1.01600 1.01963 1.02717 Alpha virt. eigenvalues -- 1.03028 1.03238 1.03751 1.04718 1.05254 Alpha virt. eigenvalues -- 1.06659 1.06845 1.07690 1.08478 1.10107 Alpha virt. eigenvalues -- 1.10475 1.10985 1.11680 1.12017 1.12496 Alpha virt. eigenvalues -- 1.13499 1.14651 1.15097 1.16078 1.16857 Alpha virt. eigenvalues -- 1.16984 1.17500 1.17920 1.19102 1.19257 Alpha virt. eigenvalues -- 1.19820 1.20557 1.21395 1.21909 1.23032 Alpha virt. eigenvalues -- 1.23610 1.24741 1.25985 1.27112 1.27484 Alpha virt. eigenvalues -- 1.27722 1.28651 1.30052 1.30273 1.32531 Alpha virt. eigenvalues -- 1.33392 1.33716 1.34680 1.35376 1.35862 Alpha virt. eigenvalues -- 1.36469 1.36899 1.38380 1.38948 1.39778 Alpha virt. eigenvalues -- 1.40350 1.40513 1.42413 1.43239 1.43862 Alpha virt. eigenvalues -- 1.44280 1.45392 1.46469 1.46711 1.47733 Alpha virt. eigenvalues -- 1.48395 1.49183 1.50277 1.51114 1.51522 Alpha virt. eigenvalues -- 1.52619 1.53466 1.54201 1.54724 1.55312 Alpha virt. eigenvalues -- 1.56659 1.57018 1.58152 1.58531 1.58861 Alpha virt. eigenvalues -- 1.59793 1.60410 1.60779 1.61901 1.62268 Alpha virt. eigenvalues -- 1.63544 1.64184 1.65016 1.65223 1.66133 Alpha virt. eigenvalues -- 1.67249 1.67521 1.68127 1.69130 1.69985 Alpha virt. eigenvalues -- 1.71033 1.71543 1.71745 1.72170 1.72721 Alpha virt. eigenvalues -- 1.73930 1.74239 1.75372 1.77276 1.78842 Alpha virt. eigenvalues -- 1.78871 1.79914 1.80930 1.81865 1.82648 Alpha virt. eigenvalues -- 1.83196 1.84280 1.84843 1.85627 1.86850 Alpha virt. eigenvalues -- 1.87523 1.88501 1.89800 1.90950 1.91816 Alpha virt. eigenvalues -- 1.92749 1.92806 1.94317 1.94846 1.95708 Alpha virt. eigenvalues -- 1.96625 1.98054 1.99274 2.00712 2.02132 Alpha virt. eigenvalues -- 2.03308 2.05467 2.06101 2.06250 2.07874 Alpha virt. eigenvalues -- 2.08427 2.09975 2.10827 2.11575 2.11919 Alpha virt. eigenvalues -- 2.12850 2.13052 2.15284 2.16412 2.17173 Alpha virt. eigenvalues -- 2.18183 2.18513 2.19695 2.20928 2.21678 Alpha virt. eigenvalues -- 2.23787 2.25470 2.25947 2.27824 2.28334 Alpha virt. eigenvalues -- 2.29065 2.30133 2.30423 2.31073 2.33338 Alpha virt. eigenvalues -- 2.34462 2.35373 2.36227 2.37686 2.39453 Alpha virt. eigenvalues -- 2.41807 2.42428 2.42793 2.44617 2.45587 Alpha virt. eigenvalues -- 2.48573 2.50257 2.52203 2.52635 2.55151 Alpha virt. eigenvalues -- 2.56141 2.57378 2.58608 2.60473 2.62399 Alpha virt. eigenvalues -- 2.63443 2.64550 2.67749 2.68217 2.68904 Alpha virt. eigenvalues -- 2.71004 2.72131 2.73647 2.75252 2.77780 Alpha virt. eigenvalues -- 2.80859 2.81564 2.84388 2.85259 2.86525 Alpha virt. eigenvalues -- 2.87725 2.89843 2.90719 2.93249 2.96463 Alpha virt. eigenvalues -- 2.98180 2.99627 3.01041 3.02248 3.04107 Alpha virt. eigenvalues -- 3.07105 3.07820 3.10353 3.12701 3.14802 Alpha virt. eigenvalues -- 3.16799 3.18746 3.19528 3.21221 3.22683 Alpha virt. eigenvalues -- 3.23729 3.24718 3.26221 3.27633 3.30325 Alpha virt. eigenvalues -- 3.31408 3.31662 3.33145 3.34871 3.36263 Alpha virt. eigenvalues -- 3.37022 3.39036 3.40265 3.41230 3.42876 Alpha virt. eigenvalues -- 3.44067 3.45405 3.46009 3.47658 3.49235 Alpha virt. eigenvalues -- 3.49731 3.51528 3.53165 3.53968 3.54535 Alpha virt. eigenvalues -- 3.56650 3.58135 3.59300 3.59569 3.61473 Alpha virt. eigenvalues -- 3.63859 3.66819 3.66931 3.68211 3.70224 Alpha virt. eigenvalues -- 3.70732 3.71646 3.72193 3.73614 3.74491 Alpha virt. eigenvalues -- 3.75560 3.77534 3.77804 3.79833 3.81149 Alpha virt. eigenvalues -- 3.81733 3.82940 3.83927 3.85628 3.86914 Alpha virt. eigenvalues -- 3.88114 3.90152 3.90686 3.92226 3.93841 Alpha virt. eigenvalues -- 3.95854 3.96451 3.97357 3.99647 4.01316 Alpha virt. eigenvalues -- 4.03454 4.04155 4.05453 4.06506 4.07299 Alpha virt. eigenvalues -- 4.08686 4.09818 4.11323 4.12307 4.14787 Alpha virt. eigenvalues -- 4.16046 4.18148 4.18717 4.21831 4.22358 Alpha virt. eigenvalues -- 4.23071 4.23916 4.26473 4.27193 4.28037 Alpha virt. eigenvalues -- 4.29189 4.31459 4.32983 4.33695 4.35566 Alpha virt. eigenvalues -- 4.37416 4.39808 4.40690 4.41679 4.42283 Alpha virt. eigenvalues -- 4.43633 4.45981 4.46984 4.49481 4.49635 Alpha virt. eigenvalues -- 4.52670 4.53953 4.56128 4.57221 4.58434 Alpha virt. eigenvalues -- 4.59460 4.61993 4.62605 4.64003 4.65323 Alpha virt. eigenvalues -- 4.67249 4.68292 4.70227 4.71313 4.72465 Alpha virt. eigenvalues -- 4.74276 4.76721 4.78313 4.79716 4.81725 Alpha virt. eigenvalues -- 4.82055 4.84291 4.84799 4.88286 4.89344 Alpha virt. eigenvalues -- 4.91024 4.92442 4.94243 4.95762 4.97429 Alpha virt. eigenvalues -- 4.99378 4.99811 5.00637 5.01572 5.04678 Alpha virt. eigenvalues -- 5.05663 5.07794 5.08659 5.09828 5.12090 Alpha virt. eigenvalues -- 5.13263 5.14746 5.16915 5.17983 5.19537 Alpha virt. eigenvalues -- 5.20575 5.22206 5.23895 5.24268 5.28906 Alpha virt. eigenvalues -- 5.30576 5.31106 5.32744 5.34996 5.36973 Alpha virt. eigenvalues -- 5.37236 5.39347 5.42177 5.44795 5.46743 Alpha virt. eigenvalues -- 5.49217 5.49510 5.53982 5.56957 5.60603 Alpha virt. eigenvalues -- 5.62033 5.63404 5.64906 5.70211 5.76678 Alpha virt. eigenvalues -- 5.77958 5.83382 5.84868 5.90662 5.92034 Alpha virt. eigenvalues -- 5.93282 5.93943 5.97627 5.98164 6.02044 Alpha virt. eigenvalues -- 6.03735 6.05284 6.07215 6.10789 6.13924 Alpha virt. eigenvalues -- 6.18126 6.20418 6.24146 6.29839 6.31176 Alpha virt. eigenvalues -- 6.39233 6.45787 6.47381 6.48914 6.53152 Alpha virt. eigenvalues -- 6.56421 6.57961 6.59061 6.60957 6.61731 Alpha virt. eigenvalues -- 6.63238 6.66064 6.67127 6.68071 6.71077 Alpha virt. eigenvalues -- 6.72315 6.75214 6.77838 6.79944 6.87922 Alpha virt. eigenvalues -- 6.90339 6.93811 6.94963 6.95269 6.97484 Alpha virt. eigenvalues -- 6.98377 7.03189 7.06398 7.07495 7.07944 Alpha virt. eigenvalues -- 7.11431 7.14274 7.14909 7.19416 7.27994 Alpha virt. eigenvalues -- 7.29382 7.31300 7.40689 7.42326 7.46785 Alpha virt. eigenvalues -- 7.49574 7.54246 7.61345 7.62028 7.67532 Alpha virt. eigenvalues -- 7.89757 8.00469 8.02259 8.20438 8.42719 Alpha virt. eigenvalues -- 8.51247 14.35107 15.36110 15.53739 15.73439 Alpha virt. eigenvalues -- 17.11102 17.63117 18.17921 18.41808 19.33377 Beta occ. eigenvalues -- -19.35656 -19.33522 -19.32501 -19.29973 -10.37408 Beta occ. eigenvalues -- -10.37230 -10.31431 -10.29925 -10.29630 -1.27162 Beta occ. eigenvalues -- -1.24322 -1.05155 -0.97729 -0.90606 -0.86004 Beta occ. eigenvalues -- -0.80463 -0.74242 -0.71652 -0.63398 -0.62090 Beta occ. eigenvalues -- -0.59039 -0.57489 -0.55534 -0.54238 -0.52500 Beta occ. eigenvalues -- -0.51289 -0.50313 -0.49658 -0.49064 -0.47607 Beta occ. eigenvalues -- -0.45317 -0.44747 -0.42736 -0.41588 -0.36282 Beta occ. eigenvalues -- -0.33824 Beta virt. eigenvalues -- -0.06342 0.02568 0.03332 0.03874 0.04316 Beta virt. eigenvalues -- 0.05388 0.05711 0.05805 0.05971 0.06966 Beta virt. eigenvalues -- 0.07918 0.08137 0.08975 0.09814 0.10799 Beta virt. eigenvalues -- 0.10927 0.11312 0.11696 0.11921 0.12147 Beta virt. eigenvalues -- 0.12723 0.13399 0.13619 0.14265 0.14729 Beta virt. eigenvalues -- 0.14926 0.15328 0.15943 0.16357 0.16791 Beta virt. eigenvalues -- 0.17695 0.18505 0.19045 0.19664 0.19756 Beta virt. eigenvalues -- 0.20479 0.20888 0.21501 0.21796 0.22512 Beta virt. eigenvalues -- 0.23412 0.23935 0.24515 0.24784 0.25194 Beta virt. eigenvalues -- 0.25710 0.25916 0.26305 0.27357 0.27569 Beta virt. eigenvalues -- 0.27793 0.28383 0.29027 0.29287 0.29923 Beta virt. eigenvalues -- 0.30167 0.30744 0.31762 0.31841 0.32799 Beta virt. eigenvalues -- 0.33064 0.33427 0.33901 0.34477 0.34686 Beta virt. eigenvalues -- 0.35043 0.35870 0.36136 0.37000 0.37498 Beta virt. eigenvalues -- 0.37868 0.38485 0.38618 0.38868 0.40111 Beta virt. eigenvalues -- 0.40276 0.41089 0.41730 0.42006 0.42299 Beta virt. eigenvalues -- 0.43066 0.43119 0.43528 0.44330 0.45197 Beta virt. eigenvalues -- 0.45631 0.45903 0.46553 0.47026 0.47564 Beta virt. eigenvalues -- 0.47691 0.47996 0.49041 0.49521 0.50004 Beta virt. eigenvalues -- 0.50661 0.51155 0.51848 0.52615 0.52899 Beta virt. eigenvalues -- 0.53283 0.53913 0.54068 0.54899 0.55500 Beta virt. eigenvalues -- 0.55843 0.56781 0.57561 0.57748 0.58008 Beta virt. eigenvalues -- 0.58299 0.59059 0.59699 0.60264 0.61281 Beta virt. eigenvalues -- 0.61753 0.62054 0.62468 0.63607 0.64370 Beta virt. eigenvalues -- 0.65160 0.65719 0.66203 0.67159 0.68092 Beta virt. eigenvalues -- 0.69317 0.69902 0.71087 0.72105 0.73083 Beta virt. eigenvalues -- 0.73952 0.74492 0.75718 0.75814 0.76769 Beta virt. eigenvalues -- 0.77346 0.77458 0.78299 0.78998 0.79289 Beta virt. eigenvalues -- 0.79938 0.80219 0.80894 0.82157 0.82869 Beta virt. eigenvalues -- 0.83650 0.84318 0.85271 0.85785 0.86267 Beta virt. eigenvalues -- 0.86826 0.87396 0.88189 0.88655 0.89383 Beta virt. eigenvalues -- 0.90292 0.90449 0.90840 0.91615 0.92047 Beta virt. eigenvalues -- 0.92329 0.92676 0.93680 0.94376 0.95361 Beta virt. eigenvalues -- 0.95505 0.95962 0.96732 0.97352 0.99187 Beta virt. eigenvalues -- 0.99661 0.99681 1.00239 1.01693 1.02108 Beta virt. eigenvalues -- 1.02891 1.03118 1.03425 1.03826 1.04789 Beta virt. eigenvalues -- 1.05324 1.06755 1.06917 1.07732 1.08527 Beta virt. eigenvalues -- 1.10207 1.10567 1.11037 1.11729 1.12107 Beta virt. eigenvalues -- 1.12569 1.13607 1.14698 1.15153 1.16320 Beta virt. eigenvalues -- 1.16990 1.17074 1.17548 1.17980 1.19236 Beta virt. eigenvalues -- 1.19331 1.19913 1.20685 1.21463 1.21973 Beta virt. eigenvalues -- 1.23229 1.23647 1.24827 1.26028 1.27258 Beta virt. eigenvalues -- 1.27556 1.27796 1.28699 1.30196 1.30358 Beta virt. eigenvalues -- 1.32670 1.33472 1.33803 1.34738 1.35497 Beta virt. eigenvalues -- 1.35946 1.36517 1.37057 1.38461 1.39060 Beta virt. eigenvalues -- 1.39805 1.40425 1.40584 1.42500 1.43345 Beta virt. eigenvalues -- 1.43914 1.44410 1.45520 1.46593 1.46778 Beta virt. eigenvalues -- 1.47810 1.48529 1.49255 1.50428 1.51324 Beta virt. eigenvalues -- 1.51721 1.52729 1.53589 1.54301 1.54795 Beta virt. eigenvalues -- 1.55434 1.56770 1.57078 1.58252 1.58626 Beta virt. eigenvalues -- 1.58980 1.59875 1.60589 1.60921 1.62016 Beta virt. eigenvalues -- 1.62372 1.63633 1.64309 1.65132 1.65332 Beta virt. eigenvalues -- 1.66238 1.67359 1.67649 1.68330 1.69319 Beta virt. eigenvalues -- 1.70095 1.71218 1.71620 1.71856 1.72341 Beta virt. eigenvalues -- 1.72824 1.74055 1.74383 1.75598 1.77377 Beta virt. eigenvalues -- 1.78935 1.79147 1.80052 1.81083 1.81934 Beta virt. eigenvalues -- 1.82890 1.83364 1.84393 1.84985 1.85722 Beta virt. eigenvalues -- 1.87073 1.87640 1.88735 1.90000 1.91029 Beta virt. eigenvalues -- 1.92019 1.92976 1.93030 1.94417 1.95024 Beta virt. eigenvalues -- 1.95846 1.96756 1.98305 1.99507 2.00885 Beta virt. eigenvalues -- 2.02456 2.03424 2.05652 2.06248 2.06410 Beta virt. eigenvalues -- 2.08053 2.08626 2.10156 2.11059 2.11756 Beta virt. eigenvalues -- 2.12135 2.12957 2.13157 2.15445 2.16489 Beta virt. eigenvalues -- 2.17354 2.18325 2.18670 2.19973 2.21226 Beta virt. eigenvalues -- 2.21786 2.23966 2.25623 2.26161 2.27958 Beta virt. eigenvalues -- 2.28659 2.29323 2.30318 2.30786 2.31277 Beta virt. eigenvalues -- 2.33526 2.34706 2.35616 2.36490 2.38010 Beta virt. eigenvalues -- 2.39819 2.42000 2.42747 2.43089 2.44840 Beta virt. eigenvalues -- 2.45887 2.48861 2.50419 2.52582 2.52989 Beta virt. eigenvalues -- 2.55367 2.56458 2.57628 2.58823 2.60822 Beta virt. eigenvalues -- 2.62693 2.63717 2.64857 2.68038 2.68436 Beta virt. eigenvalues -- 2.69147 2.71286 2.72457 2.73862 2.75450 Beta virt. eigenvalues -- 2.78118 2.81116 2.81866 2.84708 2.85543 Beta virt. eigenvalues -- 2.86843 2.87956 2.90114 2.91029 2.93538 Beta virt. eigenvalues -- 2.96842 2.98433 3.00167 3.01323 3.02526 Beta virt. eigenvalues -- 3.04521 3.07417 3.08021 3.10698 3.13028 Beta virt. eigenvalues -- 3.15026 3.17105 3.18942 3.19839 3.21474 Beta virt. eigenvalues -- 3.22818 3.23933 3.24983 3.26495 3.27984 Beta virt. eigenvalues -- 3.30595 3.31660 3.31947 3.33444 3.35178 Beta virt. eigenvalues -- 3.36581 3.37333 3.39403 3.40531 3.41472 Beta virt. eigenvalues -- 3.43132 3.44209 3.45729 3.46306 3.47905 Beta virt. eigenvalues -- 3.49397 3.49963 3.51787 3.53365 3.54153 Beta virt. eigenvalues -- 3.54707 3.56863 3.58382 3.59485 3.59814 Beta virt. eigenvalues -- 3.61774 3.64033 3.66992 3.67139 3.68569 Beta virt. eigenvalues -- 3.70388 3.70886 3.71794 3.72302 3.73797 Beta virt. eigenvalues -- 3.74722 3.75737 3.77987 3.78082 3.80021 Beta virt. eigenvalues -- 3.81361 3.81932 3.83210 3.84191 3.85930 Beta virt. eigenvalues -- 3.87162 3.88374 3.90401 3.90924 3.92519 Beta virt. eigenvalues -- 3.94040 3.96183 3.96869 3.97558 4.00342 Beta virt. eigenvalues -- 4.01497 4.03538 4.04581 4.05762 4.06872 Beta virt. eigenvalues -- 4.07507 4.08929 4.10109 4.11465 4.12471 Beta virt. eigenvalues -- 4.15107 4.16197 4.18368 4.18995 4.21974 Beta virt. eigenvalues -- 4.22503 4.23331 4.24174 4.26801 4.27448 Beta virt. eigenvalues -- 4.28327 4.29506 4.31755 4.33340 4.34012 Beta virt. eigenvalues -- 4.35962 4.37904 4.40322 4.40999 4.41825 Beta virt. eigenvalues -- 4.42668 4.43927 4.46311 4.47172 4.49712 Beta virt. eigenvalues -- 4.50039 4.52926 4.54368 4.56271 4.57524 Beta virt. eigenvalues -- 4.58643 4.59634 4.62082 4.62793 4.64233 Beta virt. eigenvalues -- 4.65500 4.67422 4.68599 4.70336 4.71476 Beta virt. eigenvalues -- 4.72595 4.74494 4.76999 4.78592 4.79849 Beta virt. eigenvalues -- 4.81946 4.82294 4.84508 4.85037 4.88381 Beta virt. eigenvalues -- 4.89564 4.91133 4.92628 4.94496 4.96039 Beta virt. eigenvalues -- 4.97617 4.99514 4.99931 5.00807 5.01676 Beta virt. eigenvalues -- 5.04947 5.05746 5.07953 5.08783 5.09936 Beta virt. eigenvalues -- 5.12220 5.13311 5.15002 5.17100 5.18088 Beta virt. eigenvalues -- 5.19666 5.20770 5.22346 5.24210 5.24422 Beta virt. eigenvalues -- 5.29020 5.30831 5.31276 5.32884 5.35074 Beta virt. eigenvalues -- 5.37200 5.37359 5.39554 5.42367 5.45001 Beta virt. eigenvalues -- 5.46893 5.49330 5.49622 5.54102 5.57057 Beta virt. eigenvalues -- 5.60966 5.62206 5.63545 5.65321 5.70586 Beta virt. eigenvalues -- 5.76888 5.78284 5.83603 5.85086 5.91284 Beta virt. eigenvalues -- 5.92378 5.93414 5.94219 5.97736 5.98296 Beta virt. eigenvalues -- 6.02251 6.03947 6.05468 6.07402 6.11052 Beta virt. eigenvalues -- 6.14216 6.18887 6.20875 6.24539 6.30723 Beta virt. eigenvalues -- 6.31689 6.39909 6.46409 6.47555 6.49241 Beta virt. eigenvalues -- 6.53668 6.56550 6.58394 6.59303 6.61897 Beta virt. eigenvalues -- 6.62056 6.64714 6.66658 6.67791 6.68463 Beta virt. eigenvalues -- 6.71878 6.72832 6.76265 6.78440 6.80902 Beta virt. eigenvalues -- 6.88811 6.91025 6.94826 6.95868 6.96113 Beta virt. eigenvalues -- 6.98096 6.99066 7.04291 7.07258 7.08594 Beta virt. eigenvalues -- 7.08876 7.13050 7.14821 7.16556 7.20066 Beta virt. eigenvalues -- 7.29213 7.30407 7.32310 7.41214 7.43106 Beta virt. eigenvalues -- 7.47534 7.50623 7.55717 7.61725 7.62603 Beta virt. eigenvalues -- 7.69156 7.90611 8.02181 8.02614 8.20693 Beta virt. eigenvalues -- 8.43252 8.51524 14.36470 15.36502 15.54109 Beta virt. eigenvalues -- 15.73630 17.11288 17.63261 18.18202 18.41953 Beta virt. eigenvalues -- 19.33629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.097488 0.348944 0.458466 0.423019 -0.261843 -0.071188 2 H 0.348944 0.359051 -0.006465 -0.023537 0.025502 -0.013260 3 H 0.458466 -0.006465 0.396657 0.000060 -0.028208 -0.019355 4 H 0.423019 -0.023537 0.000060 0.436980 -0.076681 0.013579 5 C -0.261843 0.025502 -0.028208 -0.076681 5.960105 0.341441 6 H -0.071188 -0.013260 -0.019355 0.013579 0.341441 0.675763 7 C -0.004793 0.014679 -0.002670 -0.057366 -0.130070 -0.201482 8 H 0.034243 -0.001659 0.000410 0.008357 -0.036823 -0.035096 9 C -0.063826 -0.004051 0.002906 -0.008668 -0.038642 0.020985 10 H -0.000911 0.001095 -0.000482 0.000936 -0.024039 -0.002311 11 H 0.000391 -0.000761 0.000980 -0.001756 0.032024 0.006766 12 C -0.009525 0.007607 -0.000340 0.000577 -0.040619 -0.000004 13 H 0.000241 -0.000312 0.000519 -0.000959 0.008926 -0.002154 14 H 0.004500 0.001421 -0.000213 0.001075 -0.013567 -0.000823 15 H -0.020951 -0.003438 -0.000539 -0.003164 0.012242 -0.001339 16 O 0.044217 0.000176 0.004327 0.001716 -0.199407 -0.145317 17 O -0.017401 -0.001484 0.000583 -0.000716 -0.026050 -0.001514 18 H 0.001278 0.001443 0.000941 -0.018737 -0.021365 -0.000716 19 O 0.064705 -0.002427 -0.000504 0.033249 -0.030791 0.019151 20 O -0.017110 0.001194 0.000869 -0.017503 -0.000801 -0.002881 7 8 9 10 11 12 1 C -0.004793 0.034243 -0.063826 -0.000911 0.000391 -0.009525 2 H 0.014679 -0.001659 -0.004051 0.001095 -0.000761 0.007607 3 H -0.002670 0.000410 0.002906 -0.000482 0.000980 -0.000340 4 H -0.057366 0.008357 -0.008668 0.000936 -0.001756 0.000577 5 C -0.130070 -0.036823 -0.038642 -0.024039 0.032024 -0.040619 6 H -0.201482 -0.035096 0.020985 -0.002311 0.006766 -0.000004 7 C 6.967108 0.289336 -0.673334 -0.068917 -0.227143 0.033660 8 H 0.289336 0.714814 -0.280337 -0.027012 -0.062752 0.003540 9 C -0.673334 -0.280337 6.316526 0.473028 0.557065 -0.011749 10 H -0.068917 -0.027012 0.473028 0.496842 -0.016198 -0.041394 11 H -0.227143 -0.062752 0.557065 -0.016198 0.545988 -0.080659 12 C 0.033660 0.003540 -0.011749 -0.041394 -0.080659 5.906402 13 H -0.006791 0.001909 0.036410 0.004748 0.002992 0.326328 14 H 0.020142 0.002701 -0.085024 -0.014277 -0.022717 0.513561 15 H -0.022501 -0.000011 0.040848 -0.014059 0.009105 0.306394 16 O 0.114783 -0.015399 -0.011344 0.007773 -0.005157 0.000320 17 O -0.172664 0.035423 0.036704 -0.001635 0.002197 -0.000359 18 H -0.014815 -0.035774 0.040928 0.001511 0.002311 0.001078 19 O -0.465899 -0.055224 0.104144 -0.006444 0.027928 0.013264 20 O -0.126424 0.052143 -0.009604 0.002525 -0.003523 -0.006212 13 14 15 16 17 18 1 C 0.000241 0.004500 -0.020951 0.044217 -0.017401 0.001278 2 H -0.000312 0.001421 -0.003438 0.000176 -0.001484 0.001443 3 H 0.000519 -0.000213 -0.000539 0.004327 0.000583 0.000941 4 H -0.000959 0.001075 -0.003164 0.001716 -0.000716 -0.018737 5 C 0.008926 -0.013567 0.012242 -0.199407 -0.026050 -0.021365 6 H -0.002154 -0.000823 -0.001339 -0.145317 -0.001514 -0.000716 7 C -0.006791 0.020142 -0.022501 0.114783 -0.172664 -0.014815 8 H 0.001909 0.002701 -0.000011 -0.015399 0.035423 -0.035774 9 C 0.036410 -0.085024 0.040848 -0.011344 0.036704 0.040928 10 H 0.004748 -0.014277 -0.014059 0.007773 -0.001635 0.001511 11 H 0.002992 -0.022717 0.009105 -0.005157 0.002197 0.002311 12 C 0.326328 0.513561 0.306394 0.000320 -0.000359 0.001078 13 H 0.352024 -0.021024 0.016370 -0.000386 -0.000731 -0.001041 14 H -0.021024 0.449069 -0.029055 -0.000005 0.000267 0.000176 15 H 0.016370 -0.029055 0.409710 -0.000368 -0.000253 -0.000586 16 O -0.000386 -0.000005 -0.000368 8.928922 -0.219631 0.008880 17 O -0.000731 0.000267 -0.000253 -0.219631 8.869977 0.016249 18 H -0.001041 0.000176 -0.000586 0.008880 0.016249 0.593302 19 O 0.013659 -0.003879 0.001060 0.026093 0.015080 0.030283 20 O 0.000440 -0.000642 -0.000695 -0.029343 0.004568 0.072148 19 20 1 C 0.064705 -0.017110 2 H -0.002427 0.001194 3 H -0.000504 0.000869 4 H 0.033249 -0.017503 5 C -0.030791 -0.000801 6 H 0.019151 -0.002881 7 C -0.465899 -0.126424 8 H -0.055224 0.052143 9 C 0.104144 -0.009604 10 H -0.006444 0.002525 11 H 0.027928 -0.003523 12 C 0.013264 -0.006212 13 H 0.013659 0.000440 14 H -0.003879 -0.000642 15 H 0.001060 -0.000695 16 O 0.026093 -0.029343 17 O 0.015080 0.004568 18 H 0.030283 0.072148 19 O 9.033458 -0.284503 20 O -0.284503 8.850418 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014477 -0.007039 0.009596 -0.007287 0.000810 -0.001663 2 H -0.007039 0.007390 -0.003116 0.001432 0.007807 -0.003467 3 H 0.009596 -0.003116 0.004101 -0.000318 -0.008561 0.000416 4 H -0.007287 0.001432 -0.000318 -0.005519 0.007835 0.000162 5 C 0.000810 0.007807 -0.008561 0.007835 0.037500 -0.017276 6 H -0.001663 -0.003467 0.000416 0.000162 -0.017276 0.021181 7 C -0.008541 -0.000455 -0.001191 0.004936 0.013831 -0.029848 8 H -0.003895 -0.000146 0.000201 -0.000820 0.009491 -0.006809 9 C 0.000270 -0.003584 0.000656 -0.000957 0.010410 0.019311 10 H -0.000964 0.000485 -0.000102 -0.000192 0.002057 -0.002430 11 H 0.000867 -0.000347 0.000097 -0.000071 -0.000481 0.001964 12 C 0.000714 -0.001102 0.000233 -0.000307 -0.000268 0.000267 13 H -0.000098 0.000646 -0.000054 -0.000072 0.000113 -0.000793 14 H 0.000060 -0.000276 0.000014 0.000014 -0.000245 0.000410 15 H -0.000184 0.000569 -0.000009 -0.000010 0.000625 -0.000433 16 O 0.002941 -0.000374 0.001554 -0.000639 -0.007662 -0.000929 17 O 0.003164 -0.000727 -0.000207 0.000900 -0.000032 0.015397 18 H 0.001897 -0.000911 0.000376 0.000280 -0.002670 0.001396 19 O -0.000783 0.003623 -0.000762 -0.000955 -0.000232 0.001004 20 O 0.001986 -0.001277 0.000578 -0.000583 -0.002387 0.000951 7 8 9 10 11 12 1 C -0.008541 -0.003895 0.000270 -0.000964 0.000867 0.000714 2 H -0.000455 -0.000146 -0.003584 0.000485 -0.000347 -0.001102 3 H -0.001191 0.000201 0.000656 -0.000102 0.000097 0.000233 4 H 0.004936 -0.000820 -0.000957 -0.000192 -0.000071 -0.000307 5 C 0.013831 0.009491 0.010410 0.002057 -0.000481 -0.000268 6 H -0.029848 -0.006809 0.019311 -0.002430 0.001964 0.000267 7 C 0.941538 0.063779 -0.256953 0.023654 -0.081807 0.005258 8 H 0.063779 -0.066102 -0.008445 0.001756 0.001196 -0.002533 9 C -0.256953 -0.008445 0.118701 -0.019520 0.045770 -0.006561 10 H 0.023654 0.001756 -0.019520 0.001106 -0.006410 0.001123 11 H -0.081807 0.001196 0.045770 -0.006410 0.027606 0.001245 12 C 0.005258 -0.002533 -0.006561 0.001123 0.001245 0.031674 13 H 0.005400 -0.000186 -0.003875 0.000875 -0.001986 -0.001954 14 H -0.001625 0.000030 0.001233 0.000300 0.000303 0.002208 15 H -0.000070 -0.000549 0.000499 0.000281 -0.000160 -0.001863 16 O 0.012686 0.001868 -0.004419 0.000361 -0.000925 0.000122 17 O -0.124475 -0.067821 0.030773 -0.000662 0.004945 0.000016 18 H -0.015179 0.000583 0.005036 -0.000374 0.000774 0.000115 19 O -0.107605 -0.007899 0.022440 -0.000151 0.008916 0.001148 20 O -0.004336 -0.000191 0.005106 -0.000294 0.000511 0.000296 13 14 15 16 17 18 1 C -0.000098 0.000060 -0.000184 0.002941 0.003164 0.001897 2 H 0.000646 -0.000276 0.000569 -0.000374 -0.000727 -0.000911 3 H -0.000054 0.000014 -0.000009 0.001554 -0.000207 0.000376 4 H -0.000072 0.000014 -0.000010 -0.000639 0.000900 0.000280 5 C 0.000113 -0.000245 0.000625 -0.007662 -0.000032 -0.002670 6 H -0.000793 0.000410 -0.000433 -0.000929 0.015397 0.001396 7 C 0.005400 -0.001625 -0.000070 0.012686 -0.124475 -0.015179 8 H -0.000186 0.000030 -0.000549 0.001868 -0.067821 0.000583 9 C -0.003875 0.001233 0.000499 -0.004419 0.030773 0.005036 10 H 0.000875 0.000300 0.000281 0.000361 -0.000662 -0.000374 11 H -0.001986 0.000303 -0.000160 -0.000925 0.004945 0.000774 12 C -0.001954 0.002208 -0.001863 0.000122 0.000016 0.000115 13 H 0.000622 -0.001062 0.000911 0.000164 -0.000501 -0.000116 14 H -0.001062 0.000424 -0.000716 -0.000039 0.000234 0.000035 15 H 0.000911 -0.000716 0.001805 -0.000001 0.000096 0.000051 16 O 0.000164 -0.000039 -0.000001 0.060415 -0.032760 -0.001042 17 O -0.000501 0.000234 0.000096 -0.032760 0.565120 0.005483 18 H -0.000116 0.000035 0.000051 -0.001042 0.005483 -0.000592 19 O 0.000343 -0.000128 0.000297 -0.001552 0.014394 -0.002286 20 O -0.000083 0.000042 0.000006 -0.001649 0.000022 0.004831 19 20 1 C -0.000783 0.001986 2 H 0.003623 -0.001277 3 H -0.000762 0.000578 4 H -0.000955 -0.000583 5 C -0.000232 -0.002387 6 H 0.001004 0.000951 7 C -0.107605 -0.004336 8 H -0.007899 -0.000191 9 C 0.022440 0.005106 10 H -0.000151 -0.000294 11 H 0.008916 0.000511 12 C 0.001148 0.000296 13 H 0.000343 -0.000083 14 H -0.000128 0.000042 15 H 0.000297 0.000006 16 O -0.001552 -0.001649 17 O 0.014394 0.000022 18 H -0.002286 0.004831 19 O 0.227551 -0.017454 20 O -0.017454 0.036805 Mulliken charges and spin densities: 1 2 1 C -1.009941 0.006327 2 H 0.296281 -0.000871 3 H 0.192061 0.003503 4 H 0.289540 -0.002169 5 C 0.548668 0.050665 6 H 0.419757 -0.001190 7 C 0.735162 0.438997 8 H 0.407211 -0.086493 9 C -0.442965 -0.044110 10 H 0.229223 0.000901 11 H 0.232919 0.002007 12 C -0.921870 0.029829 13 H 0.268833 -0.001707 14 H 0.198316 0.001216 15 H 0.301230 0.001145 16 O -0.510849 0.028118 17 O -0.538611 0.413358 18 H 0.322502 -0.002316 19 O -0.532404 0.139910 20 O -0.485064 0.022879 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.232058 0.006790 5 C 0.968425 0.049475 7 C 0.735162 0.438997 9 C 0.019177 -0.041202 12 C -0.153490 0.030483 16 O -0.510849 0.028118 17 O -0.131400 0.326865 19 O -0.532404 0.139910 20 O -0.162562 0.020563 APT charges: 1 1 C 0.009890 2 H 0.022101 3 H 0.008978 4 H 0.028168 5 C 0.294970 6 H -0.027006 7 C 0.551382 8 H -0.137534 9 C 0.062397 10 H -0.006986 11 H -0.003013 12 C 0.035670 13 H 0.006188 14 H -0.015561 15 H -0.009943 16 O -0.348646 17 O -0.095306 18 H 0.239781 19 O -0.381391 20 O -0.234140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069137 5 C 0.267964 7 C 0.551382 9 C 0.052399 12 C 0.016353 16 O -0.348646 17 O -0.232840 19 O -0.381391 20 O 0.005642 Electronic spatial extent (au): = 1222.3552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1709 Y= 2.1167 Z= -0.2829 Tot= 3.8229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4018 YY= -56.2638 ZZ= -57.3111 XY= 0.0645 XZ= -4.8052 YZ= -3.4296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2571 YY= 0.3951 ZZ= -0.6522 XY= 0.0645 XZ= -4.8052 YZ= -3.4296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7636 YYY= 3.3946 ZZZ= -2.7292 XYY= 2.5191 XXY= -5.8688 XXZ= -6.1545 XZZ= -2.6385 YZZ= 0.3005 YYZ= 3.6296 XYZ= -1.3026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0057 YYYY= -392.8145 ZZZZ= -362.6796 XXXY= -3.4114 XXXZ= -18.4844 YYYX= 10.2330 YYYZ= -1.0117 ZZZX= -3.5030 ZZZY= 4.3063 XXYY= -198.6466 XXZZ= -198.9515 YYZZ= -125.3603 XXYZ= 1.9557 YYXZ= 1.8088 ZZXY= 2.6661 N-N= 5.223197094729D+02 E-N=-2.210894874966D+03 KE= 4.949748901104D+02 Exact polarizability: 99.571 2.073 80.578 4.365 2.417 85.210 Approx polarizability: 103.473 2.802 88.339 4.822 3.625 96.374 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00204 2.28971 0.81702 0.76376 2 H(1) 0.00018 0.81324 0.29018 0.27127 3 H(1) 0.00202 9.01353 3.21625 3.00659 4 H(1) -0.00020 -0.87970 -0.31390 -0.29343 5 C(13) -0.01398 -15.71866 -5.60881 -5.24318 6 H(1) 0.00157 7.01806 2.50422 2.34097 7 C(13) 0.03931 44.18919 15.76780 14.73993 8 H(1) -0.00873 -39.00639 -13.91845 -13.01113 9 C(13) -0.00830 -9.32928 -3.32892 -3.11191 10 H(1) 0.00249 11.11045 3.96448 3.70605 11 H(1) 0.00231 10.33148 3.68653 3.44621 12 C(13) 0.01728 19.42053 6.92973 6.47799 13 H(1) -0.00043 -1.92773 -0.68786 -0.64302 14 H(1) 0.00052 2.30323 0.82185 0.76828 15 H(1) -0.00038 -1.69069 -0.60328 -0.56395 16 O(17) 0.04623 -28.02669 -10.00062 -9.34870 17 O(17) 0.04426 -26.83207 -9.57435 -8.95022 18 H(1) -0.00068 -3.02267 -1.07856 -1.00825 19 O(17) 0.02333 -14.14530 -5.04739 -4.71836 20 O(17) 0.00917 -5.56135 -1.98443 -1.85507 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006704 -0.000736 0.007439 2 Atom -0.002262 0.001275 0.000987 3 Atom -0.002312 0.001763 0.000549 4 Atom -0.003642 -0.001176 0.004818 5 Atom 0.036301 0.004818 -0.041119 6 Atom -0.003297 0.008835 -0.005538 7 Atom -0.075435 -0.080605 0.156040 8 Atom 0.093454 -0.073558 -0.019896 9 Atom 0.013503 -0.008737 -0.004766 10 Atom 0.004331 -0.004647 0.000316 11 Atom 0.007500 -0.003915 -0.003585 12 Atom 0.016279 -0.013311 -0.002969 13 Atom 0.003861 -0.003793 -0.000068 14 Atom 0.004911 -0.003200 -0.001712 15 Atom 0.001876 0.002091 -0.003967 16 Atom -0.114344 0.249557 -0.135213 17 Atom 0.531917 0.180585 -0.712502 18 Atom 0.004186 -0.007050 0.002863 19 Atom -0.353627 -0.085921 0.439548 20 Atom -0.048855 0.127461 -0.078605 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002262 -0.003198 -0.010681 2 Atom -0.001779 0.002640 -0.004769 3 Atom 0.001331 0.000129 -0.003230 4 Atom 0.001520 -0.001576 -0.003518 5 Atom 0.064904 0.003963 -0.005684 6 Atom -0.003106 -0.000133 0.003182 7 Atom -0.185492 0.276103 -0.279321 8 Atom 0.036193 0.096602 0.008618 9 Atom -0.003192 0.003619 -0.001186 10 Atom -0.003771 -0.007669 0.003213 11 Atom 0.005751 -0.004390 -0.001080 12 Atom -0.014825 0.022987 -0.009985 13 Atom -0.001639 0.003763 0.001038 14 Atom -0.000909 -0.001197 -0.000505 15 Atom -0.003831 0.001527 -0.001988 16 Atom 0.076534 0.030384 0.153658 17 Atom 1.278251 0.575193 0.494952 18 Atom 0.002064 0.000513 0.009174 19 Atom -0.096757 0.158491 -0.520275 20 Atom -0.096515 0.068018 -0.072515 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -1.085 -0.387 -0.362 -0.0711 0.8286 0.5553 1 C(13) Bbb -0.0074 -0.992 -0.354 -0.331 0.9822 -0.0389 0.1838 Bcc 0.0155 2.077 0.741 0.693 -0.1739 -0.5585 0.8111 Baa -0.0041 -2.199 -0.785 -0.734 -0.5823 0.4221 0.6948 2 H(1) Bbb -0.0028 -1.513 -0.540 -0.505 0.7468 0.6154 0.2520 Bcc 0.0070 3.713 1.325 1.238 0.3212 -0.6656 0.6736 Baa -0.0032 -1.729 -0.617 -0.577 0.7567 -0.4847 -0.4388 3 H(1) Bbb -0.0013 -0.712 -0.254 -0.237 0.6390 0.4063 0.6531 Bcc 0.0046 2.441 0.871 0.814 0.1382 0.7746 -0.6172 Baa -0.0044 -2.330 -0.831 -0.777 0.8954 -0.4450 -0.0168 4 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 0.4007 0.7886 0.4664 Bcc 0.0069 3.656 1.304 1.219 -0.1943 -0.4243 0.8844 Baa -0.0510 -6.850 -2.444 -2.285 -0.5059 0.6459 0.5717 5 C(13) Bbb -0.0363 -4.871 -1.738 -1.625 0.3555 -0.4478 0.8204 Bcc 0.0873 11.721 4.182 3.910 0.7859 0.6183 -0.0031 Baa -0.0063 -3.372 -1.203 -1.125 -0.2064 -0.2414 0.9482 6 H(1) Bbb -0.0039 -2.073 -0.740 -0.692 0.9530 0.1700 0.2507 Bcc 0.0102 5.445 1.943 1.816 -0.2217 0.9554 0.1950 Baa -0.2662 -35.719 -12.745 -11.914 0.2433 0.8746 0.4195 7 C(13) Bbb -0.2591 -34.765 -12.405 -11.596 0.8403 0.0260 -0.5415 Bcc 0.5252 70.483 25.150 23.511 0.4844 -0.4842 0.7286 Baa -0.0878 -46.822 -16.707 -15.618 -0.4169 0.7612 0.4968 8 H(1) Bbb -0.0666 -35.548 -12.684 -11.857 -0.2920 -0.6297 0.7199 Bcc 0.1544 82.370 29.392 27.476 0.8608 0.1550 0.4848 Baa -0.0093 -1.248 -0.445 -0.416 0.1104 0.9796 0.1681 9 C(13) Bbb -0.0054 -0.721 -0.257 -0.241 -0.2095 -0.1424 0.9674 Bcc 0.0147 1.969 0.703 0.657 0.9716 -0.1421 0.1895 Baa -0.0062 -3.321 -1.185 -1.108 0.0022 0.8986 -0.4388 10 H(1) Bbb -0.0055 -2.945 -1.051 -0.982 0.6553 0.3301 0.6794 Bcc 0.0117 6.267 2.236 2.090 0.7554 -0.2891 -0.5881 Baa -0.0066 -3.510 -1.252 -1.171 -0.4468 0.8191 -0.3598 11 H(1) Bbb -0.0047 -2.490 -0.888 -0.830 0.1081 0.4486 0.8872 Bcc 0.0112 5.999 2.141 2.001 0.8881 0.3575 -0.2890 Baa -0.0196 -2.625 -0.937 -0.876 0.2339 0.9415 0.2425 12 C(13) Bbb -0.0183 -2.450 -0.874 -0.817 -0.5729 -0.0681 0.8168 Bcc 0.0378 5.075 1.811 1.693 0.7856 -0.3300 0.5234 Baa -0.0050 -2.667 -0.952 -0.890 0.3389 0.8346 -0.4344 13 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 -0.3792 0.5437 0.7488 Bcc 0.0062 3.318 1.184 1.107 0.8610 -0.0890 0.5007 Baa -0.0035 -1.889 -0.674 -0.630 0.1493 0.9236 0.3530 14 H(1) Bbb -0.0017 -0.886 -0.316 -0.295 0.1166 -0.3710 0.9213 Bcc 0.0052 2.774 0.990 0.925 0.9819 -0.0964 -0.1631 Baa -0.0046 -2.451 -0.874 -0.817 -0.0878 0.2374 0.9674 15 H(1) Bbb -0.0018 -0.971 -0.347 -0.324 0.7354 0.6706 -0.0979 Bcc 0.0064 3.422 1.221 1.141 -0.6720 0.7028 -0.2335 Baa -0.1892 13.693 4.886 4.567 -0.0550 -0.3214 0.9453 16 O(17) Bbb -0.1298 9.391 3.351 3.132 0.9809 -0.1943 -0.0090 Bcc 0.3190 -23.083 -8.237 -7.700 0.1865 0.9268 0.3260 Baa -0.9396 67.988 24.260 22.678 -0.5886 0.3495 0.7290 17 O(17) Bbb -0.9299 67.289 24.010 22.445 -0.3608 0.6933 -0.6238 Bcc 1.8695 -135.277 -48.270 -45.124 0.7235 0.6302 0.2820 Baa -0.0127 -6.753 -2.410 -2.253 -0.0899 0.8587 -0.5046 18 H(1) Bbb 0.0038 2.043 0.729 0.681 0.9453 -0.0859 -0.3146 Bcc 0.0088 4.710 1.681 1.571 0.3135 0.5053 0.8040 Baa -0.4061 29.382 10.484 9.801 -0.0283 0.8490 0.5277 19 O(17) Bbb -0.3838 27.769 9.909 9.263 0.9867 0.1084 -0.1215 Bcc 0.7898 -57.151 -20.393 -19.063 0.1603 -0.5172 0.8407 Baa -0.1335 9.657 3.446 3.221 -0.6440 -0.0257 0.7646 20 O(17) Bbb -0.0684 4.946 1.765 1.650 0.6427 0.5238 0.5590 Bcc 0.2018 -14.603 -5.211 -4.871 -0.4149 0.8514 -0.3208 --------------------------------------------------------------------------------- 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 ----1824.7184 -4.6157 -0.0006 -0.0005 0.0002 4.9842 Low frequencies --- 8.7892 71.2568 109.1960 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.3484185 28.2496052 8.3730155 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 -- -1824.7184 71.2352 109.1722 Red. masses -- 1.1181 2.4483 5.2258 Frc consts -- 2.1934 0.0073 0.0367 IR Inten -- 502.7220 0.6634 7.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.06 -0.04 0.18 -0.14 -0.11 2 1 0.00 0.00 0.00 -0.06 -0.14 -0.08 0.18 -0.29 -0.28 3 1 0.00 -0.01 0.01 -0.10 -0.02 -0.03 0.09 -0.07 -0.08 4 1 0.00 0.00 0.00 0.03 -0.06 -0.02 0.38 -0.15 -0.02 5 6 0.01 -0.01 0.01 -0.05 -0.04 -0.03 0.04 -0.04 -0.06 6 1 0.00 0.00 0.00 -0.11 -0.04 -0.05 -0.06 0.02 -0.17 7 6 -0.04 0.02 -0.05 0.00 -0.06 -0.03 0.02 -0.02 -0.02 8 1 0.86 0.29 0.40 0.00 -0.02 -0.01 -0.03 0.01 0.03 9 6 0.00 0.00 0.00 -0.01 -0.10 -0.04 0.06 0.00 0.07 10 1 0.00 0.00 0.00 0.02 -0.34 0.09 0.13 0.07 0.03 11 1 -0.01 0.00 0.00 -0.09 -0.13 -0.31 0.08 0.02 0.17 12 6 0.00 0.00 0.00 0.07 0.23 0.11 0.00 -0.07 0.09 13 1 0.00 0.00 0.00 0.06 0.51 -0.02 -0.13 -0.21 0.17 14 1 0.00 0.00 0.00 0.05 0.17 0.07 0.05 0.06 0.21 15 1 0.00 0.00 0.00 0.14 0.26 0.42 0.05 -0.10 -0.09 16 8 0.00 0.02 -0.02 -0.05 0.04 0.02 0.01 0.03 0.13 17 8 -0.04 -0.04 0.01 -0.05 0.05 0.02 -0.12 0.12 0.17 18 1 0.00 0.03 0.00 0.04 0.00 0.02 -0.01 -0.21 0.10 19 8 0.01 0.00 0.02 0.05 -0.07 -0.02 -0.05 -0.05 0.01 20 8 0.00 0.00 0.00 0.07 -0.01 0.00 -0.12 0.16 -0.30 4 5 6 A A A Frequencies -- 140.4508 174.1573 210.2473 Red. masses -- 3.5787 1.1121 4.7171 Frc consts -- 0.0416 0.0199 0.1229 IR Inten -- 1.0623 0.1276 4.3423 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.04 0.02 -0.01 -0.02 0.00 0.15 0.08 2 1 0.08 -0.20 -0.21 0.14 0.52 0.15 0.06 0.41 0.17 3 1 -0.07 0.19 0.06 0.46 -0.35 -0.16 0.20 0.02 0.14 4 1 0.39 0.12 -0.01 -0.49 -0.19 -0.06 -0.20 0.17 -0.02 5 6 0.01 0.04 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.03 6 1 -0.04 0.03 -0.06 0.00 0.02 -0.03 -0.10 -0.08 0.07 7 6 -0.01 0.03 -0.12 -0.01 0.00 -0.02 0.06 -0.06 -0.02 8 1 -0.01 -0.04 -0.12 -0.02 0.00 -0.01 0.15 -0.01 -0.03 9 6 0.05 -0.01 0.02 0.00 -0.02 0.00 0.09 -0.05 0.02 10 1 0.15 -0.01 0.01 0.02 -0.04 0.01 0.08 -0.04 0.01 11 1 0.11 -0.02 0.06 0.01 -0.03 -0.01 0.06 -0.05 0.00 12 6 -0.12 -0.05 0.18 -0.02 -0.01 0.04 0.17 -0.03 -0.06 13 1 -0.39 -0.16 0.24 -0.10 -0.04 0.06 0.33 0.04 -0.10 14 1 -0.02 0.07 0.43 0.00 0.05 0.10 0.11 -0.09 -0.21 15 1 -0.08 -0.08 0.00 0.02 -0.02 -0.01 0.16 -0.01 0.05 16 8 0.00 0.04 0.04 -0.01 -0.01 0.01 -0.01 0.14 0.05 17 8 -0.08 -0.01 0.00 -0.03 0.01 0.01 -0.02 0.17 0.06 18 1 0.01 0.01 -0.05 0.01 0.05 0.00 -0.07 -0.27 -0.23 19 8 -0.02 0.11 -0.20 0.01 0.01 -0.02 -0.10 -0.04 -0.06 20 8 0.06 -0.16 0.13 0.03 0.02 0.01 -0.16 -0.29 -0.07 7 8 9 A A A Frequencies -- 233.4032 246.3254 273.8435 Red. masses -- 1.7207 2.2380 4.2645 Frc consts -- 0.0552 0.0800 0.1884 IR Inten -- 0.4096 0.7371 1.0513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 0.04 0.10 0.14 -0.01 0.23 0.02 -0.06 2 1 0.02 0.15 0.02 0.11 0.18 0.00 0.32 0.15 -0.34 3 1 0.00 0.15 0.18 0.12 0.14 0.11 0.38 -0.07 0.08 4 1 0.07 0.23 -0.04 0.12 0.22 -0.08 0.34 -0.05 0.06 5 6 -0.03 -0.02 -0.02 0.06 0.01 -0.06 -0.10 0.07 -0.01 6 1 -0.03 -0.08 0.03 0.13 0.00 -0.01 -0.27 0.09 -0.10 7 6 -0.01 -0.04 -0.02 -0.02 0.04 -0.02 -0.04 0.01 0.03 8 1 -0.04 0.01 0.00 -0.08 0.09 0.04 -0.01 0.00 -0.07 9 6 -0.01 0.02 -0.02 -0.03 -0.03 -0.03 -0.05 -0.09 0.02 10 1 0.04 0.05 -0.04 -0.07 -0.12 0.02 -0.12 -0.18 0.08 11 1 -0.06 0.04 0.04 0.04 -0.07 -0.12 -0.03 -0.12 -0.11 12 6 -0.01 0.04 0.00 -0.11 -0.03 0.06 0.00 -0.02 0.01 13 1 -0.39 -0.26 0.16 0.13 0.27 -0.10 0.09 0.06 -0.04 14 1 0.07 0.49 0.26 -0.14 -0.46 -0.07 -0.04 -0.07 -0.09 15 1 0.27 -0.08 -0.39 -0.39 0.08 0.42 0.02 -0.01 0.11 16 8 -0.02 -0.02 -0.03 0.03 -0.11 -0.07 -0.08 0.23 0.05 17 8 -0.02 0.02 -0.01 -0.03 0.07 0.02 0.11 -0.17 -0.17 18 1 0.01 -0.02 0.03 0.00 -0.05 0.05 -0.03 -0.09 0.15 19 8 0.04 -0.13 0.07 0.02 -0.07 0.09 -0.03 -0.07 0.11 20 8 0.04 0.00 -0.02 -0.01 -0.01 0.00 -0.06 0.02 0.03 10 11 12 A A A Frequencies -- 318.6573 324.8236 411.3868 Red. masses -- 2.3905 3.5813 2.8872 Frc consts -- 0.1430 0.2226 0.2879 IR Inten -- 0.4877 4.4509 2.7510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.03 0.08 0.06 -0.04 -0.10 0.07 -0.10 2 1 -0.06 0.09 0.04 0.12 0.07 -0.19 -0.17 -0.04 0.06 3 1 -0.04 0.04 0.00 0.09 0.08 0.14 -0.21 0.12 -0.28 4 1 -0.10 0.08 -0.08 0.21 0.14 -0.06 -0.17 0.03 -0.09 5 6 -0.04 -0.02 -0.05 -0.07 -0.02 -0.05 0.06 0.14 -0.06 6 1 -0.12 -0.05 -0.06 0.02 0.01 -0.05 0.11 0.18 -0.08 7 6 0.01 -0.03 -0.07 -0.05 -0.03 0.04 0.03 0.16 -0.02 8 1 -0.10 -0.09 -0.10 -0.03 -0.03 -0.01 -0.20 0.05 -0.05 9 6 0.10 0.16 0.08 0.03 -0.09 0.15 0.05 -0.08 -0.02 10 1 0.27 0.42 -0.08 0.03 -0.08 0.14 -0.07 -0.28 0.09 11 1 0.05 0.25 0.40 0.02 -0.09 0.13 0.18 -0.18 -0.27 12 6 0.04 0.00 0.03 0.24 -0.05 0.00 0.09 -0.04 0.01 13 1 0.31 0.11 -0.04 0.39 -0.09 0.01 0.00 -0.10 0.04 14 1 0.00 -0.32 -0.13 0.13 0.10 -0.22 0.10 0.12 0.05 15 1 -0.22 0.08 0.18 0.41 -0.09 -0.01 0.22 -0.08 -0.06 16 8 -0.04 0.04 0.05 -0.08 -0.14 -0.11 0.04 -0.02 0.05 17 8 -0.11 -0.11 -0.02 -0.11 0.03 -0.02 -0.13 -0.13 0.01 18 1 0.03 -0.01 0.08 -0.13 0.38 -0.09 0.10 -0.36 0.27 19 8 0.03 -0.10 0.00 -0.06 0.07 -0.04 0.03 0.04 0.11 20 8 0.07 0.01 -0.01 0.00 0.11 0.12 -0.04 -0.04 -0.01 13 14 15 A A A Frequencies -- 454.5949 473.8147 594.7136 Red. masses -- 1.7081 2.1199 3.7335 Frc consts -- 0.2080 0.2804 0.7780 IR Inten -- 34.2741 40.4148 2.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.03 0.03 -0.07 0.04 -0.11 0.19 2 1 0.04 -0.05 -0.10 -0.08 0.00 0.11 0.06 -0.17 0.05 3 1 0.03 -0.03 -0.03 -0.11 0.09 -0.08 0.08 -0.16 0.03 4 1 0.06 -0.05 0.04 -0.12 0.14 -0.22 0.08 -0.28 0.37 5 6 -0.04 0.06 0.04 0.08 -0.05 -0.08 0.02 0.05 0.12 6 1 -0.01 0.11 0.00 0.00 -0.06 -0.11 0.06 -0.05 0.24 7 6 0.02 0.05 0.06 0.01 -0.04 -0.03 0.06 0.05 -0.11 8 1 -0.06 0.01 0.03 0.03 -0.06 -0.07 -0.07 -0.06 -0.14 9 6 -0.01 0.02 0.01 0.01 -0.02 -0.04 0.19 0.03 -0.17 10 1 -0.03 0.02 0.02 -0.01 -0.09 -0.01 0.18 -0.06 -0.12 11 1 0.01 0.01 0.00 0.02 -0.04 -0.11 0.25 -0.01 -0.25 12 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.05 -0.02 0.01 13 1 -0.01 -0.01 0.01 -0.07 0.00 -0.01 -0.14 0.01 0.00 14 1 -0.01 0.00 0.01 0.01 0.00 0.04 0.17 -0.16 0.25 15 1 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.12 0.02 0.00 16 8 -0.06 -0.03 0.00 0.10 0.06 0.09 -0.02 0.01 -0.08 17 8 -0.05 -0.03 0.00 0.02 -0.04 0.04 -0.14 0.04 -0.11 18 1 -0.02 0.47 -0.83 -0.25 0.65 -0.50 -0.15 0.20 -0.02 19 8 0.09 0.03 0.07 -0.08 -0.07 0.01 -0.05 -0.07 0.05 20 8 0.02 -0.09 -0.09 -0.06 0.07 0.09 -0.08 0.07 0.08 16 17 18 A A A Frequencies -- 634.7455 706.2295 776.8351 Red. masses -- 4.2356 4.1350 1.5294 Frc consts -- 1.0055 1.2151 0.5438 IR Inten -- 2.6763 16.2811 2.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.10 -0.01 0.05 -0.04 0.00 0.04 -0.04 2 1 -0.02 -0.19 0.19 -0.04 -0.15 -0.17 0.00 -0.01 -0.07 3 1 -0.05 -0.01 -0.20 -0.03 0.01 -0.50 0.00 0.03 -0.15 4 1 -0.04 -0.17 0.19 -0.03 -0.29 0.29 0.00 -0.03 0.03 5 6 0.18 0.09 0.06 -0.03 0.25 0.10 0.02 0.07 0.02 6 1 0.28 0.04 0.16 0.02 0.18 0.19 0.06 0.07 0.04 7 6 -0.10 -0.02 -0.02 -0.13 0.08 -0.20 0.04 -0.10 0.08 8 1 -0.10 -0.01 -0.19 0.00 0.13 -0.02 0.07 -0.05 0.03 9 6 -0.19 -0.05 0.18 -0.01 -0.03 0.00 0.00 -0.10 -0.06 10 1 -0.14 0.00 0.15 0.16 0.11 -0.08 0.05 0.40 -0.34 11 1 -0.21 -0.03 0.22 0.05 -0.01 0.18 -0.03 0.04 0.50 12 6 -0.03 0.00 0.00 0.04 -0.02 0.02 -0.01 -0.02 -0.03 13 1 0.21 -0.04 0.01 0.10 0.04 -0.01 -0.27 0.32 -0.19 14 1 -0.18 0.20 -0.31 -0.02 0.08 -0.09 0.05 0.10 0.14 15 1 0.21 -0.05 -0.01 0.18 -0.04 0.09 0.18 -0.01 0.31 16 8 0.18 0.11 -0.04 -0.07 -0.11 0.03 0.01 0.00 -0.01 17 8 -0.16 0.03 -0.12 0.19 0.01 0.13 -0.04 -0.01 -0.02 18 1 0.01 0.08 -0.09 -0.14 0.18 -0.02 0.00 -0.03 0.03 19 8 -0.02 -0.10 -0.04 -0.06 -0.16 -0.06 0.01 0.03 0.01 20 8 0.08 -0.02 -0.04 0.03 0.00 0.00 -0.03 0.01 0.01 19 20 21 A A A Frequencies -- 812.8524 901.3169 948.5095 Red. masses -- 2.2396 2.1885 2.9251 Frc consts -- 0.8719 1.0475 1.5505 IR Inten -- 6.4098 3.8092 40.9776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.09 0.12 -0.02 0.03 0.01 0.03 -0.01 2 1 0.00 0.00 0.21 -0.09 -0.22 0.72 -0.01 -0.06 -0.03 3 1 -0.02 -0.04 0.31 -0.22 0.19 -0.22 0.00 0.01 -0.19 4 1 -0.02 0.10 -0.10 -0.25 0.11 -0.25 -0.02 -0.07 0.08 5 6 -0.02 -0.13 -0.06 0.17 0.01 -0.02 0.02 0.00 0.02 6 1 -0.08 -0.09 -0.13 -0.04 0.11 -0.20 -0.07 -0.14 0.10 7 6 -0.08 0.17 -0.15 -0.01 -0.03 0.02 0.08 -0.06 -0.10 8 1 -0.21 0.13 -0.03 0.04 0.03 0.05 0.04 -0.10 -0.11 9 6 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.04 -0.06 0.08 10 1 0.04 0.25 -0.20 -0.01 -0.01 0.01 0.40 -0.14 0.11 11 1 0.22 -0.05 0.34 -0.03 0.01 -0.02 0.03 -0.05 0.11 12 6 0.01 -0.05 0.02 0.01 0.00 0.00 -0.15 0.08 -0.02 13 1 -0.01 0.22 -0.11 0.00 -0.02 0.01 0.26 -0.10 0.05 14 1 -0.05 0.23 -0.08 0.02 -0.01 0.02 -0.35 0.20 -0.47 15 1 0.38 -0.09 0.28 -0.02 0.00 -0.01 0.02 0.01 -0.24 16 8 0.01 0.03 0.01 -0.20 -0.01 0.02 -0.04 -0.01 -0.01 17 8 0.04 0.01 0.01 0.02 0.02 -0.05 0.00 0.00 0.01 18 1 0.04 0.01 -0.11 0.01 -0.01 0.01 -0.01 -0.06 -0.04 19 8 0.05 0.04 0.05 -0.01 0.00 0.00 0.20 0.02 -0.01 20 8 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.19 0.03 0.07 22 23 24 A A A Frequencies -- 981.0152 1025.7359 1048.0255 Red. masses -- 2.8970 6.6762 1.8934 Frc consts -- 1.6427 4.1386 1.2253 IR Inten -- 23.2914 10.4629 18.2242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.01 0.09 -0.07 -0.02 -0.10 0.04 2 1 -0.01 -0.05 -0.01 -0.03 -0.08 -0.19 0.03 0.16 0.18 3 1 -0.01 0.02 -0.16 -0.02 0.05 -0.39 -0.04 -0.03 0.51 4 1 -0.03 -0.03 0.02 -0.08 -0.12 0.10 0.05 0.21 -0.24 5 6 0.02 -0.02 0.02 -0.07 -0.10 0.04 -0.07 0.15 -0.03 6 1 0.03 -0.08 0.08 -0.10 -0.36 0.28 0.05 0.54 -0.36 7 6 -0.13 -0.06 -0.03 -0.04 0.02 -0.03 -0.01 0.00 0.02 8 1 -0.13 0.11 0.04 0.23 0.16 0.16 0.08 0.06 0.02 9 6 -0.15 0.06 -0.12 0.01 0.02 -0.03 0.02 -0.04 0.01 10 1 -0.01 0.09 -0.15 0.05 -0.01 -0.02 0.10 0.01 -0.02 11 1 -0.53 0.19 -0.06 0.12 -0.01 -0.03 -0.13 0.02 0.07 12 6 0.18 -0.05 0.12 -0.01 -0.01 0.02 0.00 0.03 -0.01 13 1 0.13 -0.24 0.22 0.09 0.00 0.01 -0.01 -0.05 0.03 14 1 0.27 -0.34 0.27 -0.06 0.07 -0.09 0.03 -0.07 0.03 15 1 -0.14 -0.01 -0.03 0.10 -0.04 0.02 -0.13 0.05 -0.10 16 8 0.03 0.02 -0.01 0.05 -0.20 0.38 0.05 -0.06 0.07 17 8 0.01 0.00 0.00 0.00 0.18 -0.36 0.01 0.03 -0.05 18 1 0.03 -0.06 -0.07 0.07 -0.04 -0.03 -0.06 0.00 0.05 19 8 0.16 0.03 -0.02 -0.01 0.04 0.05 0.05 -0.06 -0.06 20 8 -0.12 0.01 0.03 0.02 0.00 -0.01 -0.05 0.01 0.02 25 26 27 A A A Frequencies -- 1081.5724 1088.5378 1119.9497 Red. masses -- 1.9964 1.9084 2.4105 Frc consts -- 1.3760 1.3323 1.7814 IR Inten -- 4.5920 17.2583 2.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.05 0.03 0.05 -0.08 -0.04 -0.13 2 1 0.00 -0.02 -0.02 -0.04 -0.18 0.15 0.05 0.29 -0.30 3 1 0.01 0.00 -0.05 -0.04 0.06 -0.25 0.08 -0.10 0.32 4 1 0.00 -0.03 0.04 -0.11 -0.14 0.15 0.19 0.25 -0.31 5 6 0.00 -0.01 0.00 -0.07 -0.02 -0.07 0.17 -0.05 0.17 6 1 -0.02 -0.03 0.02 -0.13 -0.10 -0.02 0.32 -0.05 0.26 7 6 0.06 0.05 0.03 -0.04 0.03 -0.05 -0.08 0.05 -0.06 8 1 0.09 -0.03 0.00 -0.04 0.04 -0.07 -0.03 -0.14 -0.12 9 6 -0.02 0.11 0.09 0.04 -0.10 0.14 0.02 -0.05 0.07 10 1 -0.66 0.00 0.18 -0.04 0.00 0.09 0.05 -0.01 0.05 11 1 0.25 -0.04 -0.20 -0.16 -0.04 0.14 -0.02 -0.04 0.07 12 6 0.01 -0.07 -0.04 0.04 0.07 -0.13 0.02 0.04 -0.07 13 1 -0.24 0.24 -0.18 -0.40 0.04 -0.10 -0.20 0.02 -0.06 14 1 0.10 0.12 0.18 0.26 -0.25 0.34 0.14 -0.14 0.18 15 1 0.16 -0.05 0.30 -0.43 0.18 -0.09 -0.20 0.09 -0.04 16 8 -0.02 -0.01 0.01 0.04 -0.01 0.00 -0.08 0.02 0.02 17 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 -0.02 18 1 -0.07 0.00 0.03 0.04 -0.01 -0.03 0.03 -0.02 -0.03 19 8 0.10 -0.09 -0.11 0.02 0.02 0.02 0.02 -0.01 0.01 20 8 -0.08 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1165.1205 1187.7042 1240.5708 Red. masses -- 2.6323 1.9919 2.1458 Frc consts -- 2.1054 1.6555 1.9457 IR Inten -- 14.0238 2.4535 33.6224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.09 -0.08 0.05 0.08 0.01 0.02 -0.02 2 1 0.02 0.08 -0.29 0.00 -0.01 -0.29 -0.01 -0.04 0.00 3 1 0.20 -0.20 0.19 0.18 -0.15 -0.02 0.00 0.02 -0.05 4 1 0.21 -0.12 0.35 0.14 -0.16 0.37 -0.04 -0.02 -0.01 5 6 0.13 0.05 -0.15 0.12 -0.03 -0.13 -0.01 -0.06 0.03 6 1 -0.07 -0.05 -0.16 0.21 0.07 -0.17 0.02 -0.11 0.09 7 6 0.18 -0.01 -0.12 -0.12 -0.02 0.11 0.12 0.16 0.07 8 1 0.25 -0.25 -0.23 -0.29 0.46 0.35 -0.04 0.12 0.17 9 6 -0.11 -0.02 0.03 0.07 -0.01 -0.01 -0.04 -0.12 -0.05 10 1 -0.25 0.09 -0.03 0.18 -0.06 0.01 -0.40 0.30 -0.26 11 1 -0.40 0.07 0.05 0.22 -0.06 0.01 0.13 -0.08 0.33 12 6 0.03 -0.01 0.02 -0.01 0.02 -0.02 0.02 0.11 0.07 13 1 -0.02 -0.04 0.04 0.00 -0.01 -0.01 0.18 -0.26 0.24 14 1 0.04 -0.06 0.03 0.00 -0.02 0.00 -0.04 -0.19 -0.11 15 1 -0.06 0.01 0.01 -0.02 0.02 -0.04 -0.21 0.10 -0.32 16 8 -0.08 -0.04 0.05 -0.05 0.02 0.03 -0.02 0.01 -0.01 17 8 0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 18 1 0.03 0.02 -0.02 -0.02 0.02 -0.04 -0.11 0.05 0.06 19 8 -0.03 0.04 0.06 0.02 -0.02 -0.05 -0.01 -0.07 -0.08 20 8 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1279.9603 1332.6463 1355.1384 Red. masses -- 1.2386 1.2785 1.4297 Frc consts -- 1.1955 1.3378 1.5469 IR Inten -- 3.9653 12.4239 13.2590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.01 0.01 0.02 -0.04 -0.01 2 1 0.02 0.11 0.04 0.02 0.08 -0.05 0.00 0.01 0.15 3 1 -0.03 -0.01 0.11 0.00 -0.02 -0.02 -0.06 0.03 0.16 4 1 0.05 0.08 -0.11 0.06 0.04 -0.01 -0.02 -0.03 -0.03 5 6 0.03 0.07 0.02 0.05 0.05 0.01 -0.06 0.06 -0.09 6 1 -0.44 -0.30 0.17 -0.58 -0.09 -0.16 0.62 -0.14 0.43 7 6 0.07 -0.05 -0.05 -0.09 -0.06 0.01 -0.02 -0.11 -0.06 8 1 -0.36 0.56 0.36 0.11 -0.17 -0.17 -0.03 0.09 0.00 9 6 0.00 0.00 0.03 -0.02 0.01 -0.02 0.01 0.01 0.01 10 1 -0.09 -0.03 0.05 -0.21 0.07 -0.04 -0.39 0.11 -0.04 11 1 -0.14 0.04 0.00 0.62 -0.17 0.09 0.33 -0.10 0.00 12 6 0.00 -0.01 -0.01 0.02 0.05 0.01 0.01 0.03 0.02 13 1 -0.04 0.04 -0.03 0.04 -0.10 0.08 0.02 -0.05 0.06 14 1 0.00 0.03 0.00 0.03 -0.10 0.01 -0.02 -0.04 -0.05 15 1 -0.01 0.00 0.02 -0.07 0.05 -0.10 -0.04 0.03 -0.08 16 8 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.02 17 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 18 1 -0.06 0.04 0.02 0.06 -0.03 -0.03 0.04 -0.01 -0.02 19 8 -0.02 0.01 0.00 0.01 0.02 0.02 0.00 0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1374.7055 1390.2542 1416.9850 Red. masses -- 1.5478 1.6050 1.2268 Frc consts -- 1.7234 1.8277 1.4513 IR Inten -- 3.6935 3.7801 0.3918 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.03 0.05 2 1 -0.02 0.00 0.11 0.04 -0.02 -0.26 0.09 0.11 -0.17 3 1 -0.01 0.01 0.12 -0.02 0.01 -0.27 -0.12 0.05 -0.17 4 1 0.01 -0.05 0.02 -0.08 0.12 -0.10 -0.05 0.12 -0.13 5 6 -0.01 0.03 -0.04 -0.02 -0.08 0.09 0.00 0.01 -0.02 6 1 0.08 -0.18 0.22 0.22 0.55 -0.40 0.03 -0.03 0.04 7 6 0.08 0.03 0.04 0.08 -0.08 -0.11 0.01 0.00 0.00 8 1 0.06 0.01 0.05 -0.20 0.19 0.24 -0.01 0.01 0.00 9 6 -0.18 0.04 -0.01 -0.08 0.02 0.02 0.00 -0.01 0.01 10 1 0.65 -0.27 0.13 -0.04 0.00 0.03 -0.01 0.01 0.00 11 1 0.42 -0.11 0.17 0.30 -0.10 0.02 -0.04 0.01 0.00 12 6 0.05 0.00 -0.04 0.03 0.01 0.00 -0.09 0.05 -0.07 13 1 -0.13 -0.09 0.01 -0.10 -0.02 0.02 0.40 -0.33 0.11 14 1 0.12 -0.04 0.11 0.02 -0.03 -0.03 0.17 -0.26 0.44 15 1 -0.09 0.05 0.15 -0.09 0.03 -0.01 0.44 -0.03 0.28 16 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.07 0.03 0.04 -0.03 0.02 0.03 -0.01 0.00 0.01 19 8 0.00 -0.02 -0.02 -0.02 0.02 0.03 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 37 38 39 A A A Frequencies -- 1428.9795 1487.1587 1494.7485 Red. masses -- 1.3105 1.0738 1.0506 Frc consts -- 1.5766 1.3992 1.3831 IR Inten -- 19.0803 5.0803 6.8882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.11 0.00 0.01 -0.01 0.00 -0.03 -0.04 2 1 -0.21 -0.28 0.40 0.00 -0.01 -0.01 0.12 0.59 0.20 3 1 0.28 -0.09 0.43 -0.02 0.02 0.05 -0.41 0.28 -0.07 4 1 0.07 -0.31 0.31 -0.05 -0.05 0.03 0.26 -0.28 0.35 5 6 0.00 -0.03 0.06 0.00 -0.01 0.01 0.00 -0.03 0.01 6 1 -0.04 0.17 -0.15 0.03 0.04 -0.03 0.02 0.07 -0.09 7 6 0.01 -0.03 -0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 8 1 -0.07 0.03 0.06 0.00 0.00 -0.02 -0.02 0.00 0.03 9 6 0.00 0.00 0.01 0.02 0.03 -0.06 -0.01 0.00 0.01 10 1 -0.07 0.05 -0.02 -0.24 -0.56 0.30 0.03 0.05 -0.02 11 1 0.04 -0.02 -0.03 -0.04 0.18 0.63 0.02 -0.03 -0.05 12 6 -0.03 0.03 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 13 1 0.17 -0.19 0.07 0.05 0.15 -0.07 0.08 0.12 -0.06 14 1 0.07 -0.06 0.17 0.03 -0.11 0.07 0.03 -0.01 0.08 15 1 0.14 0.01 0.16 0.09 -0.05 -0.18 0.01 -0.02 -0.13 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.05 -0.02 -0.03 0.05 -0.01 -0.04 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.6396 1509.2689 1514.4931 Red. masses -- 1.0469 1.0462 1.0551 Frc consts -- 1.3871 1.4041 1.4258 IR Inten -- 4.2178 4.3112 9.1369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.02 0.01 0.00 0.02 -0.01 0.00 2 1 -0.08 0.06 0.34 0.01 -0.13 -0.17 0.07 0.10 -0.13 3 1 0.24 -0.24 -0.39 -0.02 0.04 0.15 -0.17 0.14 0.10 4 1 0.55 0.28 -0.05 -0.25 -0.06 -0.04 -0.16 -0.13 0.05 5 6 -0.03 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 6 1 0.06 0.01 0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 9 6 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.00 -0.03 10 1 -0.05 -0.06 0.02 0.04 0.07 -0.05 -0.13 -0.10 0.03 11 1 0.01 0.02 0.10 0.07 -0.06 -0.05 -0.04 0.06 0.14 12 6 0.00 -0.02 -0.01 -0.02 -0.04 0.00 0.02 -0.01 -0.04 13 1 0.22 -0.03 0.00 0.51 0.29 -0.17 0.03 -0.39 0.17 14 1 0.04 0.28 0.13 0.14 0.36 0.41 -0.05 0.45 -0.09 15 1 -0.22 0.05 0.07 -0.29 0.00 -0.27 -0.37 0.15 0.49 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 -0.04 0.02 0.03 -0.01 0.00 0.01 0.06 -0.02 -0.03 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 -- 1558.9083 1766.1857 3053.2675 Red. masses -- 1.1353 1.0428 1.0843 Frc consts -- 1.6256 1.9166 5.9558 IR Inten -- 58.0994 12.8032 20.3057 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 0.01 0.00 2 1 -0.02 -0.04 0.02 0.00 -0.01 0.01 0.05 -0.01 0.01 3 1 0.05 -0.04 -0.02 0.00 0.00 0.00 -0.04 -0.05 0.00 4 1 0.02 0.05 -0.04 0.00 0.01 -0.01 0.01 -0.03 -0.02 5 6 -0.01 0.01 0.01 0.00 0.03 -0.02 0.03 -0.05 -0.06 6 1 0.00 0.01 0.02 -0.02 -0.04 0.03 -0.32 0.65 0.66 7 6 0.02 0.01 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 8 1 0.00 0.09 0.01 -0.14 -0.65 0.74 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 10 1 0.04 0.03 -0.02 -0.01 -0.01 0.01 -0.01 -0.05 -0.09 11 1 0.01 -0.02 -0.03 -0.01 0.00 0.01 0.01 0.04 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 14 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 0.01 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.80 -0.33 -0.46 0.04 -0.02 -0.03 -0.01 0.00 0.00 19 8 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3057.9380 3069.2167 3072.7349 Red. masses -- 1.0356 1.0613 1.0360 Frc consts -- 5.7056 5.8902 5.7629 IR Inten -- 16.5229 12.4710 10.7244 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 -0.02 0.04 2 1 0.04 -0.01 0.01 0.01 0.00 0.00 -0.50 0.14 -0.10 3 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.38 0.52 -0.05 4 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.16 -0.38 -0.36 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.02 -0.02 -0.03 0.07 0.07 -0.01 0.03 0.03 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 0.00 0.00 0.00 0.01 0.01 -0.07 0.00 0.00 0.00 10 1 0.00 0.02 0.04 0.04 0.39 0.67 0.00 0.01 0.01 11 1 -0.01 -0.05 0.01 -0.18 -0.57 0.11 0.00 0.00 0.00 12 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.26 -0.49 0.00 -0.01 -0.01 0.00 -0.02 -0.04 14 1 -0.47 -0.04 0.22 0.10 0.01 -0.05 -0.04 0.00 0.02 15 1 0.14 0.62 -0.08 -0.01 -0.02 0.01 0.01 0.02 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 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3111.0546 3134.0909 3141.8664 Red. masses -- 1.1025 1.1020 1.1037 Frc consts -- 6.2870 6.3777 6.4192 IR Inten -- 0.7837 33.6341 16.1605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.07 -0.02 0.01 0.03 -0.01 0.01 3 1 -0.01 -0.02 0.00 0.03 0.05 0.00 0.01 0.01 0.00 4 1 0.00 0.01 0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.02 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 0.01 0.00 0.00 0.00 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 -0.02 -0.08 -0.03 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 10 1 0.02 0.26 0.47 0.01 0.09 0.16 0.01 0.11 0.19 11 1 0.20 0.65 -0.15 0.10 0.32 -0.07 0.05 0.15 -0.04 12 6 0.02 0.04 0.01 -0.06 -0.06 0.02 0.03 -0.05 -0.07 13 1 0.00 -0.12 -0.25 -0.01 0.03 0.09 0.02 0.35 0.69 14 1 -0.13 0.00 0.07 0.60 0.03 -0.27 -0.46 -0.04 0.20 15 1 -0.08 -0.33 0.05 0.13 0.61 -0.08 0.06 0.24 -0.05 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 -- 3151.4937 3161.4053 3596.7375 Red. masses -- 1.1020 1.1027 1.0696 Frc consts -- 6.4489 6.4934 8.1521 IR Inten -- 4.8590 6.5596 47.2088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.02 -0.06 0.06 0.03 0.00 0.00 0.00 2 1 0.51 -0.16 0.10 0.61 -0.16 0.13 0.00 0.00 0.00 3 1 0.43 0.60 -0.07 -0.08 -0.08 0.01 0.00 0.00 0.00 4 1 -0.12 0.24 0.24 0.20 -0.51 -0.50 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.02 0.02 0.02 -0.05 -0.05 -0.01 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 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 14 1 -0.03 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.01 -0.07 0.01 -0.01 -0.06 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 0.59 0.66 0.46 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 -0.04 -0.04 -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 -- 905.684371430.468281511.55631 X 0.99920 -0.03022 -0.02634 Y 0.01873 0.93292 -0.35960 Z 0.03544 0.35882 0.93273 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09563 0.06055 0.05730 Rotational constants (GHZ): 1.99268 1.26164 1.19396 1 imaginary frequencies ignored. Zero-point vibrational energy 422966.2 (Joules/Mol) 101.09134 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.49 157.07 202.08 250.57 302.50 (Kelvin) 335.81 354.41 394.00 458.48 467.35 591.89 654.06 681.71 855.66 913.26 1016.11 1117.69 1169.51 1296.79 1364.69 1411.46 1475.80 1507.87 1556.14 1566.16 1611.36 1676.35 1708.84 1784.90 1841.58 1917.38 1949.74 1977.89 2000.26 2038.72 2055.98 2139.69 2150.61 2157.64 2171.50 2179.02 2242.92 2541.14 4392.97 4399.69 4415.91 4420.97 4476.11 4509.25 4520.44 4534.29 4548.55 5174.90 Zero-point correction= 0.161099 (Hartree/Particle) Thermal correction to Energy= 0.171288 Thermal correction to Enthalpy= 0.172232 Thermal correction to Gibbs Free Energy= 0.125420 Sum of electronic and zero-point Energies= -497.651495 Sum of electronic and thermal Energies= -497.641307 Sum of electronic and thermal Enthalpies= -497.640363 Sum of electronic and thermal Free Energies= -497.687175 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.485 37.052 98.525 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.061 Vibrational 105.707 31.090 27.472 Vibration 1 0.598 1.968 4.119 Vibration 2 0.606 1.942 3.284 Vibration 3 0.615 1.913 2.798 Vibration 4 0.627 1.874 2.390 Vibration 5 0.642 1.825 2.042 Vibration 6 0.654 1.790 1.853 Vibration 7 0.661 1.769 1.757 Vibration 8 0.676 1.722 1.572 Vibration 9 0.705 1.638 1.317 Vibration 10 0.709 1.626 1.286 Vibration 11 0.775 1.446 0.922 Vibration 12 0.813 1.351 0.782 Vibration 13 0.831 1.308 0.727 Vibration 14 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.204718D-57 -57.688844 -132.833472 Total V=0 0.257951D+17 16.411537 37.788961 Vib (Bot) 0.331182D-71 -71.479933 -164.588628 Vib (Bot) 1 0.289475D+01 0.461611 1.062899 Vib (Bot) 2 0.187637D+01 0.273319 0.629340 Vib (Bot) 3 0.144756D+01 0.160637 0.369880 Vib (Bot) 4 0.115556D+01 0.062793 0.144587 Vib (Bot) 5 0.944586D+00 -0.024759 -0.057009 Vib (Bot) 6 0.842591D+00 -0.074383 -0.171274 Vib (Bot) 7 0.793704D+00 -0.100341 -0.231045 Vib (Bot) 8 0.704347D+00 -0.152214 -0.350485 Vib (Bot) 9 0.590393D+00 -0.228859 -0.526966 Vib (Bot) 10 0.577044D+00 -0.238791 -0.549836 Vib (Bot) 11 0.429616D+00 -0.366919 -0.844863 Vib (Bot) 12 0.375821D+00 -0.425019 -0.978643 Vib (Bot) 13 0.354846D+00 -0.449960 -1.036071 Vib (Bot) 14 0.252443D+00 -0.597837 -1.376571 Vib (V=0) 0.417300D+03 2.620448 6.033805 Vib (V=0) 1 0.343761D+01 0.536257 1.234778 Vib (V=0) 2 0.244185D+01 0.387719 0.892755 Vib (V=0) 3 0.203148D+01 0.307813 0.708765 Vib (V=0) 4 0.175910D+01 0.245290 0.564800 Vib (V=0) 5 0.156876D+01 0.195556 0.450284 Vib (V=0) 6 0.147978D+01 0.170196 0.391890 Vib (V=0) 7 0.143807D+01 0.157779 0.363298 Vib (V=0) 8 0.136377D+01 0.134742 0.310255 Vib (V=0) 9 0.127367D+01 0.105057 0.241902 Vib (V=0) 10 0.126353D+01 0.101586 0.233910 Vib (V=0) 11 0.115922D+01 0.064166 0.147747 Vib (V=0) 12 0.112549D+01 0.051343 0.118221 Vib (V=0) 13 0.111312D+01 0.046542 0.107167 Vib (V=0) 14 0.106011D+01 0.025352 0.058376 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.500940D+06 5.699786 13.124243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001154 -0.000000616 -0.000001870 2 1 -0.000000470 -0.000002118 -0.000002480 3 1 -0.000002137 0.000000286 -0.000002368 4 1 -0.000000651 0.000002192 -0.000001240 5 6 -0.000000579 0.000000729 -0.000000816 6 1 -0.000001740 0.000002017 -0.000001262 7 6 0.000003817 0.000000317 0.000002414 8 1 -0.000001448 0.000005178 0.000001860 9 6 -0.000000249 -0.000000397 -0.000000363 10 1 -0.000000251 -0.000000151 0.000000505 11 1 0.000001439 -0.000000940 0.000000495 12 6 -0.000000728 -0.000002212 0.000000141 13 1 0.000000295 -0.000004244 -0.000000341 14 1 -0.000000086 -0.000003308 -0.000000576 15 1 -0.000003006 -0.000003433 -0.000001289 16 8 0.000000138 0.000004430 0.000000834 17 8 0.000000309 0.000003049 0.000000893 18 1 0.000000549 0.000002461 -0.000001173 19 8 0.000004306 -0.000002498 -0.000000337 20 8 0.000001646 -0.000000744 0.000006973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006973 RMS 0.000002131 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007379 RMS 0.000001594 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 --- -0.08020 0.00141 0.00196 0.00256 0.00403 Eigenvalues --- 0.00686 0.01609 0.03009 0.03211 0.03383 Eigenvalues --- 0.03672 0.04023 0.04380 0.04462 0.04602 Eigenvalues --- 0.04680 0.05343 0.05866 0.06677 0.07241 Eigenvalues --- 0.07435 0.10345 0.11125 0.11795 0.12184 Eigenvalues --- 0.12600 0.14047 0.14700 0.15417 0.16069 Eigenvalues --- 0.16422 0.18015 0.20300 0.21973 0.22694 Eigenvalues --- 0.25643 0.27731 0.28765 0.29059 0.31768 Eigenvalues --- 0.31885 0.33207 0.33720 0.33939 0.34082 Eigenvalues --- 0.34238 0.34455 0.34540 0.34854 0.34914 Eigenvalues --- 0.35269 0.38298 0.46314 0.56467 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.76542 -0.54912 -0.14752 0.11442 0.10849 A19 A33 D12 D25 R6 1 -0.09134 -0.07117 -0.06830 -0.06216 0.06135 Angle between quadratic step and forces= 71.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013196 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 R2 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R3 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R4 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 R5 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 R6 2.93525 0.00000 0.00000 0.00000 0.00000 2.93526 R7 2.68893 0.00000 0.00000 0.00000 0.00000 2.68894 R8 2.47143 0.00000 0.00000 -0.00001 -0.00001 2.47142 R9 2.84488 0.00000 0.00000 0.00001 0.00001 2.84489 R10 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R11 2.45293 0.00000 0.00000 -0.00002 -0.00002 2.45290 R12 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 R13 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R14 2.89067 0.00000 0.00000 0.00000 0.00000 2.89067 R15 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.64099 0.00000 0.00000 0.00000 0.00000 2.64099 R19 1.84252 0.00000 0.00000 0.00000 0.00000 1.84252 R20 2.68899 0.00000 0.00000 -0.00001 -0.00001 2.68899 A1 1.89120 0.00000 0.00000 0.00000 0.00000 1.89121 A2 1.89225 0.00000 0.00000 -0.00001 -0.00001 1.89224 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91597 A4 1.90353 0.00000 0.00000 -0.00002 -0.00002 1.90351 A5 1.91360 0.00000 0.00000 -0.00001 -0.00001 1.91359 A6 1.94634 0.00000 0.00000 0.00003 0.00003 1.94637 A7 1.94961 0.00000 0.00000 -0.00001 -0.00001 1.94960 A8 2.04850 0.00000 0.00000 0.00002 0.00002 2.04852 A9 1.90518 0.00000 0.00000 -0.00001 -0.00001 1.90517 A10 1.85324 0.00000 0.00000 0.00000 0.00000 1.85324 A11 1.90232 0.00000 0.00000 0.00000 0.00000 1.90232 A12 1.79540 0.00000 0.00000 0.00000 0.00000 1.79540 A13 1.52279 0.00000 0.00000 -0.00001 -0.00001 1.52278 A14 2.06882 0.00000 0.00000 0.00002 0.00002 2.06884 A15 2.03673 0.00000 0.00000 -0.00001 -0.00001 2.03672 A16 1.96627 0.00000 0.00000 0.00000 0.00000 1.96627 A17 1.93549 0.00000 0.00000 -0.00001 -0.00001 1.93549 A18 1.90310 0.00000 0.00000 0.00001 0.00001 1.90311 A19 2.33388 0.00000 0.00000 0.00002 0.00002 2.33389 A20 1.87165 0.00000 0.00000 0.00000 0.00000 1.87164 A21 1.88266 0.00000 0.00000 -0.00002 -0.00002 1.88264 A22 1.99866 0.00001 0.00000 0.00004 0.00004 1.99870 A23 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A24 1.91781 0.00000 0.00000 -0.00001 -0.00001 1.91780 A25 1.91942 0.00000 0.00000 -0.00001 -0.00001 1.91941 A26 1.93873 0.00000 0.00000 0.00000 0.00000 1.93874 A27 1.92180 0.00000 0.00000 -0.00001 -0.00001 1.92179 A28 1.94400 0.00000 0.00000 0.00001 0.00001 1.94401 A29 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A30 1.89118 0.00000 0.00000 0.00001 0.00001 1.89118 A31 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A32 1.82279 0.00000 0.00000 0.00000 0.00000 1.82279 A33 1.61590 0.00000 0.00000 0.00000 0.00000 1.61590 A34 1.99244 0.00000 0.00000 0.00000 0.00000 1.99244 A35 1.83657 0.00000 0.00000 0.00000 0.00000 1.83658 D1 -0.98171 0.00000 0.00000 -0.00004 -0.00004 -0.98175 D2 1.16409 0.00000 0.00000 -0.00003 -0.00003 1.16407 D3 -3.08671 0.00000 0.00000 -0.00003 -0.00003 -3.08674 D4 1.09396 0.00000 0.00000 -0.00004 -0.00004 1.09392 D5 -3.04342 0.00000 0.00000 -0.00003 -0.00003 -3.04345 D6 -1.01105 0.00000 0.00000 -0.00003 -0.00003 -1.01107 D7 -3.07918 0.00000 0.00000 -0.00004 -0.00004 -3.07922 D8 -0.93338 0.00000 0.00000 -0.00003 -0.00003 -0.93341 D9 1.09900 0.00000 0.00000 -0.00003 -0.00003 1.09897 D10 2.63808 0.00000 0.00000 0.00002 0.00002 2.63810 D11 -1.64868 0.00000 0.00000 0.00001 0.00001 -1.64866 D12 0.68232 0.00000 0.00000 0.00003 0.00003 0.68235 D13 -1.45085 0.00000 0.00000 0.00002 0.00002 -1.45082 D14 0.54559 0.00000 0.00000 0.00002 0.00002 0.54560 D15 2.87658 0.00000 0.00000 0.00004 0.00004 2.87662 D16 0.54673 0.00000 0.00000 0.00002 0.00002 0.54676 D17 2.54317 0.00000 0.00000 0.00002 0.00002 2.54318 D18 -1.40902 0.00000 0.00000 0.00004 0.00004 -1.40899 D19 -2.98435 0.00000 0.00000 -0.00001 -0.00001 -2.98436 D20 1.16513 0.00000 0.00000 0.00001 0.00001 1.16514 D21 -0.79652 0.00000 0.00000 0.00000 0.00000 -0.79652 D22 -0.19399 0.00000 0.00000 -0.00006 -0.00006 -0.19404 D23 -2.28629 0.00000 0.00000 -0.00007 -0.00007 -2.28636 D24 1.85830 0.00000 0.00000 -0.00008 -0.00008 1.85822 D25 -1.04485 0.00000 0.00000 -0.00022 -0.00022 -1.04506 D26 -3.05225 0.00000 0.00000 -0.00020 -0.00020 -3.05245 D27 1.08792 0.00000 0.00000 -0.00020 -0.00020 1.08772 D28 0.69455 0.00000 0.00000 -0.00022 -0.00022 0.69433 D29 -1.31285 0.00000 0.00000 -0.00021 -0.00021 -1.31306 D30 2.82732 0.00000 0.00000 -0.00021 -0.00021 2.82711 D31 2.85124 0.00000 0.00000 -0.00023 -0.00023 2.85101 D32 0.84383 0.00000 0.00000 -0.00021 -0.00021 0.84362 D33 -1.29918 0.00000 0.00000 -0.00021 -0.00021 -1.29939 D34 0.86252 0.00000 0.00000 0.00019 0.00019 0.86271 D35 -0.84317 0.00000 0.00000 0.00021 0.00021 -0.84296 D36 -3.01802 0.00000 0.00000 0.00021 0.00021 -3.01781 D37 -0.25971 0.00000 0.00000 0.00006 0.00006 -0.25965 D38 0.97543 0.00000 0.00000 0.00001 0.00001 0.97543 D39 3.06722 0.00000 0.00000 0.00000 0.00000 3.06721 D40 -1.13452 0.00000 0.00000 -0.00001 -0.00001 -1.13453 D41 3.08287 0.00000 0.00000 0.00003 0.00003 3.08290 D42 -1.10852 0.00000 0.00000 0.00002 0.00002 -1.10851 D43 0.97293 0.00000 0.00000 0.00001 0.00001 0.97294 D44 -1.14758 0.00000 0.00000 0.00001 0.00001 -1.14757 D45 0.94421 0.00000 0.00000 0.00000 0.00000 0.94421 D46 3.02566 0.00000 0.00000 -0.00001 -0.00001 3.02565 D47 0.60889 0.00000 0.00000 -0.00003 -0.00003 0.60886 D48 -0.07662 0.00000 0.00000 -0.00061 -0.00061 -0.07723 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.497981D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4229 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3078 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5054 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3619 -DE/DX = 0.0 ! ! R11 R(8,17) 1.298 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,11) 1.09 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5297 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3976 -DE/DX = 0.0 ! ! R19 R(18,20) 0.975 -DE/DX = 0.0 ! ! R20 R(19,20) 1.423 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.358 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.418 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7766 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0642 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6411 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5171 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.7045 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.3704 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.1589 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.1825 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.9951 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.8688 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.2494 -DE/DX = 0.0 ! ! A14 A(5,7,9) 118.5349 -DE/DX = 0.0 ! ! A15 A(5,7,19) 116.6963 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.6593 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.8956 -DE/DX = 0.0 ! ! A18 A(9,7,19) 109.0396 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.7214 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.2375 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.8682 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.5146 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.0659 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.8822 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.9749 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0811 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1112 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.3829 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.206 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.3564 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.5774 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.4383 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.5841 -DE/DX = 0.0 ! ! A34 A(7,19,20) 114.1587 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.2278 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -56.2479 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 66.6977 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -176.8556 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.6792 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -174.3753 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -57.9286 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -176.424 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -53.4785 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 62.9682 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 151.1506 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -94.4622 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 39.094 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -83.1274 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 31.2598 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 164.8159 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 31.3256 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 145.7127 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -80.7311 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -170.9904 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.7573 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -45.6375 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -11.1145 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -130.9949 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 106.4728 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -59.8652 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -174.8811 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 62.3332 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 39.795 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -75.2209 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 161.9935 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 163.3638 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 48.3479 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -74.4377 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 49.4188 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -48.31 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -172.92 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -14.8804 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 55.8879 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 175.7386 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -65.003 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 176.6356 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -63.5137 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 55.7447 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -65.7514 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 54.0992 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 173.3577 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.8868 -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 Sat Aug 26 03:39:56 2017.