Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148187/Gau-1107.inp" -scrdir="/scratch/8148187/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 1112. 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 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-1ts44.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.11127 1.7742 0.99097 1 2.12701 1.38477 1.09697 1 1.16095 2.83267 0.71632 1 0.60223 1.69196 1.95842 6 0.36944 0.98487 -0.0789 1 0.83986 1.09408 -1.06391 6 0.26929 -0.56204 0.21687 1 0.48213 -0.73032 1.28392 6 -1.07155 -1.17208 -0.14435 1 -0.99159 -1.99461 -0.85888 1 -1.59025 -0.12868 -0.92281 6 -2.07676 -1.35514 0.96646 1 -2.2443 -0.41966 1.51275 1 -3.03878 -1.70246 0.57588 1 -1.72056 -2.10438 1.69206 8 -0.94157 1.55134 -0.14046 8 -1.61239 0.97929 -1.25402 1 3.01301 -0.91226 -0.9948 8 1.2196 -1.30363 -0.5552 8 2.55313 -0.85575 -0.13809 Add virtual bond connecting atoms O17 and H11 Dist= 2.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5225 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.097 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5781 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4295 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.101 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5167 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4315 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5093 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1566 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4203 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.974 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4673 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0674 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6144 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6481 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3623 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3113 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7926 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.7403 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.0429 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.7644 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.0418 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3704 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.7744 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.6138 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.9362 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.3836 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.8908 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.373 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.4811 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 113.196 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.5353 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 116.0278 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.4119 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.1709 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.5943 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.3133 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.544 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.6493 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.8978 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 98.7589 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 106.9709 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.2863 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.7528 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 58.8067 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 179.529 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.3812 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 178.9407 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -60.337 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.3719 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -61.0686 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 59.6537 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 17.3641 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 140.2041 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -101.9154 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 141.4867 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -95.6733 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 22.2073 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -101.0946 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 21.7455 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 139.626 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 171.7766 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 51.8236 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -64.7628 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 122.4675 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -97.9101 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -115.3929 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 24.2296 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) 0.6881 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 140.3106 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 62.5875 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -56.8352 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -173.9674 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 53.1066 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 174.0242 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -66.4472 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -168.3964 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -47.4788 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 72.0498 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 60.9777 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -144.7475 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111273 1.774204 0.990965 2 1 0 2.127013 1.384771 1.096966 3 1 0 1.160954 2.832670 0.716319 4 1 0 0.602233 1.691964 1.958421 5 6 0 0.369435 0.984869 -0.078898 6 1 0 0.839859 1.094075 -1.063909 7 6 0 0.269293 -0.562036 0.216865 8 1 0 0.482132 -0.730316 1.283925 9 6 0 -1.071552 -1.172078 -0.144352 10 1 0 -0.991586 -1.994605 -0.858881 11 1 0 -1.590254 -0.128677 -0.922811 12 6 0 -2.076760 -1.355140 0.966456 13 1 0 -2.244296 -0.419661 1.512746 14 1 0 -3.038782 -1.702455 0.575882 15 1 0 -1.720560 -2.104381 1.692058 16 8 0 -0.941572 1.551342 -0.140462 17 8 0 -1.612387 0.979291 -1.254016 18 1 0 3.013012 -0.912258 -0.994800 19 8 0 1.219603 -1.303634 -0.555204 20 8 0 2.553125 -0.855754 -0.138085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092988 0.000000 3 H 1.094646 1.781733 0.000000 4 H 1.096292 1.778040 1.776569 0.000000 5 C 1.522491 2.152129 2.161768 2.169066 0.000000 6 H 2.181456 2.531926 2.508989 3.090051 1.097028 7 C 2.601188 2.831212 3.545214 2.867818 1.578106 8 H 2.598897 2.685923 3.671218 2.517302 2.193592 9 C 3.838521 4.278921 4.665066 3.927588 2.594831 10 H 4.695516 4.997117 5.515185 4.905939 3.367197 11 H 3.818605 4.493117 4.361819 4.052559 2.406773 12 C 4.467320 5.019547 5.299350 4.176822 3.542919 13 H 4.042913 4.747335 4.775739 3.572158 3.367139 14 H 5.429771 6.040524 6.182626 5.166283 4.389350 15 H 4.853270 5.228014 5.799109 4.458537 4.128902 16 O 2.354563 3.312882 2.607008 2.609295 1.429483 17 O 3.618031 4.435611 3.874100 3.966383 2.304029 18 H 3.844080 3.230607 4.514702 4.616854 3.380306 19 O 3.446079 3.283379 4.327727 3.958922 2.487348 20 O 3.204742 2.593622 4.033933 3.833038 2.856554 6 7 8 9 10 6 H 0.000000 7 C 2.169938 0.000000 8 H 2.994778 1.101016 0.000000 9 C 3.103953 1.516738 2.156169 0.000000 10 H 3.596689 2.190730 2.891693 1.092473 0.000000 11 H 2.724056 2.223640 3.086493 1.401334 1.960657 12 C 4.315982 2.587444 2.653134 1.509255 2.217741 13 H 4.294480 2.831556 2.753593 2.165048 3.110361 14 H 5.055032 3.517500 3.720647 2.161025 2.516924 15 H 4.937734 2.917968 2.628018 2.159352 2.655324 16 O 2.057995 2.461756 3.043316 2.726523 3.618338 17 O 2.462281 2.842516 3.708222 2.480372 3.063590 18 H 2.958503 3.019732 3.410432 4.180243 4.150513 19 O 2.480321 1.431484 2.062754 2.331415 2.336454 20 O 2.755769 2.329839 2.515325 3.638459 3.792295 11 12 13 14 15 11 H 0.000000 12 C 2.304393 0.000000 13 H 2.538578 1.096185 0.000000 14 H 2.611722 1.094834 1.776086 0.000000 15 H 3.279928 1.102152 1.773340 1.773444 0.000000 16 O 1.963497 3.310824 2.883581 3.936830 4.162843 17 O 1.156624 3.255105 3.164071 3.546109 4.266156 18 H 4.670036 5.472518 5.845488 6.302036 5.571990 19 O 3.067728 3.630993 4.129942 4.424054 3.786283 20 O 4.279255 4.785941 5.092216 5.700533 4.813821 16 17 18 19 20 16 O 0.000000 17 O 1.420295 0.000000 18 H 4.736872 5.003945 0.000000 19 O 3.604660 3.704086 1.887521 0.000000 20 O 4.243468 4.686596 0.973986 1.467265 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111272 1.774204 0.990965 2 1 0 2.127013 1.384771 1.096966 3 1 0 1.160953 2.832670 0.716319 4 1 0 0.602232 1.691964 1.958421 5 6 0 0.369435 0.984869 -0.078898 6 1 0 0.839859 1.094075 -1.063909 7 6 0 0.269293 -0.562036 0.216865 8 1 0 0.482132 -0.730316 1.283925 9 6 0 -1.071552 -1.172078 -0.144352 10 1 0 -0.991586 -1.994605 -0.858881 11 1 0 -1.590254 -0.128677 -0.922811 12 6 0 -2.076760 -1.355141 0.966456 13 1 0 -2.244296 -0.419662 1.512746 14 1 0 -3.038782 -1.702456 0.575882 15 1 0 -1.720560 -2.104381 1.692058 16 8 0 -0.941573 1.551342 -0.140462 17 8 0 -1.612387 0.979291 -1.254016 18 1 0 3.013012 -0.912257 -0.994800 19 8 0 1.219603 -1.303634 -0.555204 20 8 0 2.553125 -0.855753 -0.138085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8089627 1.3375803 0.9801909 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 508.5296196237 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 = 508.5178491256 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.67D-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) = -497.815063268 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.11685474D+03 **** Warning!!: The largest beta MO coefficient is 0.11685320D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to 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= 2.23D-01 8.68D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.68D-03 1.57D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.25D-04 2.43D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.93D-06 2.63D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-07 3.31D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-09 3.43D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.44D-11 2.83D-07. 53 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.72D-13 4.11D-08. 19 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-14 5.76D-09. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.69D-15 4.51D-09. 11 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 9.59D-15 4.23D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.16D-15 4.25D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.18D-14 6.35D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.39D-14 7.97D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-14 5.37D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 6.85D-09. 7 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-14 4.59D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 3.52D-15 4.10D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-14 5.35D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-14 9.20D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 7.57D-15 3.45D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 4.94D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 4.42D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 6.19D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 4.87D-09. 4 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 9.36D-15 4.61D-09. 4 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 8.19D-15 3.98D-09. 4 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 9.30D-15 4.53D-09. 4 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 4.84D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 4.08D-15 3.07D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 2.43D-15 2.63D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 6.52D-15 3.97D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 7.48D-15 5.06D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 4.75D-15 4.79D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 6.63D-15 4.33D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 2.59D-15 3.10D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 5.82D-15 3.90D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 3.11D-15 2.81D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 5.76D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 9.78D-15 5.14D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-14 5.08D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 6.72D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 6.84D-15 4.04D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-14 5.39D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-14 5.67D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 4.87D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 7.97D-15 4.73D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 4.52D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-14 7.74D-09. 3 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.77D-09. 3 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 8.28D-15 5.06D-09. 3 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 7.54D-15 3.67D-09. 3 vectors produced by pass 52 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 4.46D-09. 3 vectors produced by pass 53 Test12= 7.31D-14 1.59D-09 XBig12= 5.91D-15 3.46D-09. 3 vectors produced by pass 54 Test12= 7.31D-14 1.59D-09 XBig12= 7.32D-15 4.29D-09. 3 vectors produced by pass 55 Test12= 7.31D-14 1.59D-09 XBig12= 6.50D-15 3.79D-09. 3 vectors produced by pass 56 Test12= 7.31D-14 1.59D-09 XBig12= 7.48D-15 3.81D-09. 3 vectors produced by pass 57 Test12= 7.31D-14 1.59D-09 XBig12= 6.96D-15 4.82D-09. 3 vectors produced by pass 58 Test12= 7.31D-14 1.59D-09 XBig12= 4.79D-15 3.54D-09. 3 vectors produced by pass 59 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 5.20D-09. 3 vectors produced by pass 60 Test12= 7.31D-14 1.59D-09 XBig12= 6.71D-15 3.76D-09. 3 vectors produced by pass 61 Test12= 7.31D-14 1.59D-09 XBig12= 5.62D-15 3.41D-09. 3 vectors produced by pass 62 Test12= 7.31D-14 1.59D-09 XBig12= 7.62D-15 4.42D-09. 3 vectors produced by pass 63 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-14 5.07D-09. 3 vectors produced by pass 64 Test12= 7.31D-14 1.59D-09 XBig12= 5.23D-15 3.30D-09. 3 vectors produced by pass 65 Test12= 7.31D-14 1.59D-09 XBig12= 6.79D-15 3.92D-09. 3 vectors produced by pass 66 Test12= 7.31D-14 1.59D-09 XBig12= 2.62D-15 1.94D-09. 3 vectors produced by pass 67 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 4.55D-09. 3 vectors produced by pass 68 Test12= 7.31D-14 1.59D-09 XBig12= 7.88D-15 4.06D-09. 3 vectors produced by pass 69 Test12= 7.31D-14 1.59D-09 XBig12= 8.33D-15 3.84D-09. 3 vectors produced by pass 70 Test12= 7.31D-14 1.59D-09 XBig12= 8.03D-15 4.20D-09. 3 vectors produced by pass 71 Test12= 7.31D-14 1.59D-09 XBig12= 7.65D-15 3.63D-09. 2 vectors produced by pass 72 Test12= 7.31D-14 1.59D-09 XBig12= 5.20D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 718 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 -- -19.32908 -19.32423 -19.31878 -19.30723 -10.36418 Alpha occ. eigenvalues -- -10.35474 -10.32698 -10.29788 -10.28639 -1.23432 Alpha occ. eigenvalues -- -1.22852 -1.03881 -0.99635 -0.90414 -0.84957 Alpha occ. eigenvalues -- -0.78832 -0.71923 -0.69602 -0.63890 -0.61565 Alpha occ. eigenvalues -- -0.59075 -0.58335 -0.55489 -0.53040 -0.51831 Alpha occ. eigenvalues -- -0.50842 -0.50409 -0.48836 -0.47729 -0.46807 Alpha occ. eigenvalues -- -0.45092 -0.43688 -0.43119 -0.41402 -0.36132 Alpha occ. eigenvalues -- -0.35498 -0.30541 Alpha virt. eigenvalues -- 0.02824 0.03231 0.03677 0.04364 0.05002 Alpha virt. eigenvalues -- 0.05390 0.05703 0.06241 0.07181 0.07615 Alpha virt. eigenvalues -- 0.07686 0.08111 0.10201 0.10565 0.11031 Alpha virt. eigenvalues -- 0.11396 0.11604 0.12277 0.12546 0.13044 Alpha virt. eigenvalues -- 0.13372 0.14061 0.14348 0.14583 0.14825 Alpha virt. eigenvalues -- 0.15213 0.15462 0.16027 0.16676 0.17066 Alpha virt. eigenvalues -- 0.18197 0.18333 0.19167 0.19623 0.20288 Alpha virt. eigenvalues -- 0.20767 0.21584 0.21963 0.22552 0.23056 Alpha virt. eigenvalues -- 0.23556 0.24275 0.24402 0.25449 0.25756 Alpha virt. eigenvalues -- 0.26017 0.26722 0.26970 0.27525 0.27595 Alpha virt. eigenvalues -- 0.28491 0.29083 0.29369 0.29844 0.30556 Alpha virt. eigenvalues -- 0.31164 0.31441 0.32130 0.32815 0.33245 Alpha virt. eigenvalues -- 0.33553 0.33764 0.34282 0.34902 0.35395 Alpha virt. eigenvalues -- 0.36369 0.36999 0.37266 0.37350 0.38142 Alpha virt. eigenvalues -- 0.38852 0.39025 0.39535 0.39891 0.40327 Alpha virt. eigenvalues -- 0.40899 0.40922 0.41868 0.42218 0.42357 Alpha virt. eigenvalues -- 0.43329 0.43875 0.44095 0.44437 0.45016 Alpha virt. eigenvalues -- 0.45180 0.45447 0.45765 0.46736 0.47231 Alpha virt. eigenvalues -- 0.47420 0.48142 0.48766 0.49194 0.49328 Alpha virt. eigenvalues -- 0.51101 0.51156 0.52057 0.52861 0.53456 Alpha virt. eigenvalues -- 0.53628 0.54171 0.54658 0.55316 0.55797 Alpha virt. eigenvalues -- 0.56470 0.56910 0.57076 0.57271 0.57636 Alpha virt. eigenvalues -- 0.58336 0.59548 0.59932 0.60994 0.61334 Alpha virt. eigenvalues -- 0.62256 0.63053 0.63436 0.63750 0.64804 Alpha virt. eigenvalues -- 0.65499 0.66577 0.66938 0.67641 0.68469 Alpha virt. eigenvalues -- 0.70689 0.71050 0.71382 0.72662 0.73633 Alpha virt. eigenvalues -- 0.73750 0.74793 0.75159 0.75400 0.76951 Alpha virt. eigenvalues -- 0.77356 0.77720 0.78421 0.79365 0.79738 Alpha virt. eigenvalues -- 0.80464 0.81204 0.82003 0.82608 0.83485 Alpha virt. eigenvalues -- 0.83907 0.84291 0.84728 0.85197 0.85722 Alpha virt. eigenvalues -- 0.86938 0.87042 0.88094 0.88656 0.89027 Alpha virt. eigenvalues -- 0.89833 0.90289 0.91022 0.92043 0.92457 Alpha virt. eigenvalues -- 0.92759 0.93996 0.94565 0.94819 0.95602 Alpha virt. eigenvalues -- 0.95771 0.96521 0.96911 0.98165 0.98745 Alpha virt. eigenvalues -- 0.99206 0.99988 1.00267 1.01023 1.01629 Alpha virt. eigenvalues -- 1.02566 1.03264 1.03307 1.04516 1.04624 Alpha virt. eigenvalues -- 1.05522 1.06193 1.07266 1.07989 1.08765 Alpha virt. eigenvalues -- 1.09152 1.09858 1.10280 1.11139 1.11749 Alpha virt. eigenvalues -- 1.12830 1.13132 1.13323 1.14305 1.15049 Alpha virt. eigenvalues -- 1.16161 1.16457 1.16968 1.17591 1.18042 Alpha virt. eigenvalues -- 1.19169 1.19838 1.20596 1.21179 1.22652 Alpha virt. eigenvalues -- 1.23176 1.23781 1.24423 1.25639 1.26218 Alpha virt. eigenvalues -- 1.28392 1.28736 1.29378 1.29595 1.30015 Alpha virt. eigenvalues -- 1.30577 1.31043 1.32899 1.33396 1.33589 Alpha virt. eigenvalues -- 1.33990 1.35107 1.37262 1.38294 1.38461 Alpha virt. eigenvalues -- 1.39351 1.40654 1.42014 1.42637 1.42880 Alpha virt. eigenvalues -- 1.43890 1.44368 1.45506 1.46140 1.46563 Alpha virt. eigenvalues -- 1.47714 1.48432 1.49243 1.50122 1.51016 Alpha virt. eigenvalues -- 1.51408 1.52183 1.52248 1.53436 1.53599 Alpha virt. eigenvalues -- 1.54118 1.54914 1.55814 1.57187 1.57810 Alpha virt. eigenvalues -- 1.58061 1.59257 1.59478 1.60053 1.60456 Alpha virt. eigenvalues -- 1.61105 1.62223 1.63195 1.63880 1.64347 Alpha virt. eigenvalues -- 1.64418 1.65330 1.66349 1.67583 1.68147 Alpha virt. eigenvalues -- 1.69146 1.69700 1.70473 1.71227 1.71788 Alpha virt. eigenvalues -- 1.72490 1.73552 1.73859 1.74122 1.75638 Alpha virt. eigenvalues -- 1.76540 1.77945 1.79068 1.79210 1.80833 Alpha virt. eigenvalues -- 1.81588 1.82942 1.83694 1.83943 1.84424 Alpha virt. eigenvalues -- 1.86131 1.86635 1.87692 1.88392 1.88673 Alpha virt. eigenvalues -- 1.89816 1.90794 1.91207 1.92403 1.93552 Alpha virt. eigenvalues -- 1.94760 1.96057 1.96799 1.98951 1.99127 Alpha virt. eigenvalues -- 2.01599 2.02515 2.03167 2.03511 2.06623 Alpha virt. eigenvalues -- 2.07430 2.08883 2.09419 2.10093 2.10752 Alpha virt. eigenvalues -- 2.11285 2.11742 2.13027 2.13642 2.15256 Alpha virt. eigenvalues -- 2.15450 2.16860 2.17444 2.19906 2.20348 Alpha virt. eigenvalues -- 2.21423 2.22689 2.24005 2.26659 2.26959 Alpha virt. eigenvalues -- 2.28868 2.29301 2.30054 2.30952 2.32242 Alpha virt. eigenvalues -- 2.34054 2.35290 2.36387 2.38104 2.38376 Alpha virt. eigenvalues -- 2.40970 2.41604 2.42914 2.43903 2.46174 Alpha virt. eigenvalues -- 2.47459 2.48710 2.49439 2.50736 2.53130 Alpha virt. eigenvalues -- 2.55431 2.55465 2.56967 2.57257 2.59394 Alpha virt. eigenvalues -- 2.60130 2.62647 2.64372 2.66635 2.68847 Alpha virt. eigenvalues -- 2.71504 2.72409 2.72911 2.73726 2.74654 Alpha virt. eigenvalues -- 2.78750 2.81381 2.82813 2.83608 2.85250 Alpha virt. eigenvalues -- 2.85925 2.88468 2.88792 2.90556 2.92370 Alpha virt. eigenvalues -- 2.93235 2.95087 2.96493 2.97278 2.97843 Alpha virt. eigenvalues -- 3.02750 3.03040 3.06026 3.07293 3.11656 Alpha virt. eigenvalues -- 3.12580 3.15744 3.19166 3.19371 3.21134 Alpha virt. eigenvalues -- 3.22735 3.23376 3.24624 3.27012 3.28349 Alpha virt. eigenvalues -- 3.29367 3.31188 3.33527 3.34146 3.37175 Alpha virt. eigenvalues -- 3.38061 3.39970 3.40373 3.41040 3.41941 Alpha virt. eigenvalues -- 3.44190 3.44535 3.45480 3.46958 3.48642 Alpha virt. eigenvalues -- 3.49662 3.50434 3.51519 3.53040 3.54113 Alpha virt. eigenvalues -- 3.55435 3.56514 3.57382 3.58168 3.60806 Alpha virt. eigenvalues -- 3.62629 3.64730 3.66105 3.66723 3.67139 Alpha virt. eigenvalues -- 3.69786 3.71259 3.71745 3.72585 3.73244 Alpha virt. eigenvalues -- 3.74469 3.75115 3.75644 3.76231 3.77800 Alpha virt. eigenvalues -- 3.81771 3.82041 3.84218 3.84551 3.84984 Alpha virt. eigenvalues -- 3.87038 3.89747 3.90657 3.91108 3.94344 Alpha virt. eigenvalues -- 3.94789 3.95767 3.96455 3.97182 3.98730 Alpha virt. eigenvalues -- 4.00414 4.01849 4.03244 4.04175 4.05205 Alpha virt. eigenvalues -- 4.06086 4.06676 4.08624 4.10862 4.12336 Alpha virt. eigenvalues -- 4.13681 4.14761 4.15404 4.16115 4.19062 Alpha virt. eigenvalues -- 4.20361 4.21063 4.22472 4.24001 4.24974 Alpha virt. eigenvalues -- 4.26805 4.28231 4.29536 4.31773 4.33231 Alpha virt. eigenvalues -- 4.34675 4.35759 4.36869 4.37832 4.40949 Alpha virt. eigenvalues -- 4.42004 4.43371 4.44702 4.46704 4.47380 Alpha virt. eigenvalues -- 4.49650 4.50793 4.51327 4.54671 4.55488 Alpha virt. eigenvalues -- 4.57141 4.57506 4.59373 4.60534 4.61081 Alpha virt. eigenvalues -- 4.62011 4.64313 4.65816 4.67787 4.68658 Alpha virt. eigenvalues -- 4.71022 4.72396 4.73967 4.75855 4.79113 Alpha virt. eigenvalues -- 4.80175 4.81755 4.84062 4.85226 4.85645 Alpha virt. eigenvalues -- 4.87162 4.90924 4.93784 4.94543 4.96317 Alpha virt. eigenvalues -- 4.98152 4.99194 5.00460 5.01306 5.02424 Alpha virt. eigenvalues -- 5.04930 5.05072 5.05987 5.07969 5.09265 Alpha virt. eigenvalues -- 5.10215 5.13142 5.13429 5.13927 5.16265 Alpha virt. eigenvalues -- 5.17840 5.18546 5.19947 5.21919 5.24421 Alpha virt. eigenvalues -- 5.27202 5.28335 5.29822 5.30721 5.32975 Alpha virt. eigenvalues -- 5.35371 5.37968 5.39097 5.42239 5.43540 Alpha virt. eigenvalues -- 5.45936 5.48508 5.51540 5.52373 5.53365 Alpha virt. eigenvalues -- 5.56643 5.59430 5.61258 5.63459 5.70506 Alpha virt. eigenvalues -- 5.71950 5.75074 5.76495 5.80252 5.84574 Alpha virt. eigenvalues -- 5.85144 5.90878 5.92572 5.92709 5.94748 Alpha virt. eigenvalues -- 5.99019 6.04236 6.07177 6.09680 6.17806 Alpha virt. eigenvalues -- 6.25986 6.27019 6.27495 6.32594 6.35236 Alpha virt. eigenvalues -- 6.39577 6.41430 6.45336 6.47001 6.49207 Alpha virt. eigenvalues -- 6.52906 6.53868 6.55366 6.57446 6.58432 Alpha virt. eigenvalues -- 6.60228 6.62130 6.67821 6.67995 6.73406 Alpha virt. eigenvalues -- 6.74954 6.77763 6.80149 6.81984 6.82255 Alpha virt. eigenvalues -- 6.88090 6.88648 6.93998 6.94218 6.97226 Alpha virt. eigenvalues -- 6.98020 6.99054 7.03722 7.04494 7.07053 Alpha virt. eigenvalues -- 7.10662 7.11080 7.13107 7.16181 7.17188 Alpha virt. eigenvalues -- 7.21513 7.30887 7.32913 7.41261 7.47544 Alpha virt. eigenvalues -- 7.49553 7.54570 7.62034 7.67953 7.80675 Alpha virt. eigenvalues -- 7.90811 7.93021 8.00287 8.11101 8.33200 Alpha virt. eigenvalues -- 8.43152 14.28081 14.60646 14.94825 15.40203 Alpha virt. eigenvalues -- 17.00656 17.52514 18.31798 18.43900 19.15098 Beta occ. eigenvalues -- -19.32895 -19.32417 -19.31749 -19.29786 -10.36441 Beta occ. eigenvalues -- -10.35427 -10.31880 -10.29806 -10.28642 -1.23250 Beta occ. eigenvalues -- -1.21901 -1.03743 -0.98071 -0.89092 -0.84475 Beta occ. eigenvalues -- -0.78595 -0.71099 -0.68569 -0.63237 -0.60802 Beta occ. eigenvalues -- -0.58434 -0.57227 -0.55077 -0.52551 -0.51344 Beta occ. eigenvalues -- -0.50350 -0.48850 -0.48473 -0.47285 -0.46194 Beta occ. eigenvalues -- -0.44621 -0.42948 -0.42919 -0.39579 -0.35580 Beta occ. eigenvalues -- -0.34029 Beta virt. eigenvalues -- -0.04526 0.02904 0.03401 0.03767 0.04510 Beta virt. eigenvalues -- 0.05106 0.05561 0.05777 0.06446 0.07266 Beta virt. eigenvalues -- 0.07685 0.07788 0.08337 0.10301 0.10792 Beta virt. eigenvalues -- 0.11192 0.11502 0.11790 0.12437 0.12637 Beta virt. eigenvalues -- 0.13268 0.13573 0.14180 0.14432 0.14684 Beta virt. eigenvalues -- 0.14947 0.15369 0.15578 0.16169 0.16779 Beta virt. eigenvalues -- 0.17215 0.18320 0.18553 0.19258 0.19806 Beta virt. eigenvalues -- 0.20416 0.20895 0.21795 0.22173 0.22669 Beta virt. eigenvalues -- 0.23328 0.23788 0.24466 0.24534 0.25678 Beta virt. eigenvalues -- 0.25926 0.26246 0.26896 0.27109 0.27699 Beta virt. eigenvalues -- 0.27808 0.28696 0.29226 0.29530 0.30009 Beta virt. eigenvalues -- 0.30822 0.31248 0.31591 0.32245 0.32914 Beta virt. eigenvalues -- 0.33375 0.33632 0.33901 0.34340 0.35055 Beta virt. eigenvalues -- 0.35513 0.36575 0.37166 0.37445 0.37784 Beta virt. eigenvalues -- 0.38393 0.38946 0.39124 0.39652 0.40033 Beta virt. eigenvalues -- 0.40464 0.40991 0.41147 0.41958 0.42350 Beta virt. eigenvalues -- 0.42885 0.43718 0.44010 0.44264 0.44587 Beta virt. eigenvalues -- 0.45088 0.45319 0.45628 0.46053 0.46812 Beta virt. eigenvalues -- 0.47328 0.47559 0.48290 0.48912 0.49268 Beta virt. eigenvalues -- 0.49443 0.51259 0.51300 0.52239 0.52959 Beta virt. eigenvalues -- 0.53551 0.53760 0.54274 0.54812 0.55497 Beta virt. eigenvalues -- 0.55885 0.56578 0.57077 0.57217 0.57403 Beta virt. eigenvalues -- 0.57927 0.58499 0.59721 0.60028 0.61080 Beta virt. eigenvalues -- 0.61485 0.62370 0.63182 0.63545 0.63953 Beta virt. eigenvalues -- 0.64906 0.65599 0.66710 0.67074 0.67694 Beta virt. eigenvalues -- 0.68592 0.70773 0.71260 0.71482 0.72753 Beta virt. eigenvalues -- 0.73714 0.73826 0.74848 0.75306 0.75471 Beta virt. eigenvalues -- 0.76983 0.77411 0.77840 0.78498 0.79545 Beta virt. eigenvalues -- 0.79853 0.80691 0.81262 0.82129 0.82732 Beta virt. eigenvalues -- 0.83607 0.84025 0.84430 0.84788 0.85311 Beta virt. eigenvalues -- 0.85757 0.87032 0.87152 0.88154 0.88770 Beta virt. eigenvalues -- 0.89127 0.89887 0.90428 0.91122 0.92089 Beta virt. eigenvalues -- 0.92526 0.92833 0.94070 0.94696 0.94913 Beta virt. eigenvalues -- 0.95819 0.95915 0.96571 0.97057 0.98262 Beta virt. eigenvalues -- 0.98849 0.99395 1.00048 1.00402 1.01106 Beta virt. eigenvalues -- 1.01787 1.02696 1.03311 1.03377 1.04553 Beta virt. eigenvalues -- 1.04659 1.05755 1.06290 1.07375 1.08074 Beta virt. eigenvalues -- 1.08824 1.09242 1.10156 1.10342 1.11207 Beta virt. eigenvalues -- 1.11774 1.12978 1.13223 1.13411 1.14383 Beta virt. eigenvalues -- 1.15144 1.16221 1.16545 1.17111 1.17664 Beta virt. eigenvalues -- 1.18137 1.19220 1.19923 1.20688 1.21228 Beta virt. eigenvalues -- 1.22680 1.23250 1.23810 1.24539 1.25721 Beta virt. eigenvalues -- 1.26343 1.28420 1.28793 1.29436 1.29687 Beta virt. eigenvalues -- 1.30084 1.30627 1.31197 1.32977 1.33501 Beta virt. eigenvalues -- 1.33648 1.34039 1.35331 1.37360 1.38362 Beta virt. eigenvalues -- 1.38522 1.39478 1.40730 1.42046 1.42729 Beta virt. eigenvalues -- 1.43096 1.43969 1.44424 1.45545 1.46298 Beta virt. eigenvalues -- 1.46689 1.47854 1.48557 1.49285 1.50244 Beta virt. eigenvalues -- 1.51100 1.51488 1.52336 1.52344 1.53546 Beta virt. eigenvalues -- 1.53758 1.54304 1.55001 1.55938 1.57355 Beta virt. eigenvalues -- 1.57842 1.58171 1.59324 1.59519 1.60142 Beta virt. eigenvalues -- 1.60687 1.61255 1.62418 1.63416 1.64022 Beta virt. eigenvalues -- 1.64508 1.64681 1.65491 1.66469 1.67793 Beta virt. eigenvalues -- 1.68435 1.69314 1.69872 1.70797 1.71303 Beta virt. eigenvalues -- 1.72317 1.72692 1.73679 1.73992 1.74361 Beta virt. eigenvalues -- 1.75773 1.76638 1.78060 1.79191 1.79331 Beta virt. eigenvalues -- 1.80941 1.81758 1.83172 1.83849 1.84093 Beta virt. eigenvalues -- 1.84565 1.86440 1.86788 1.87821 1.88638 Beta virt. eigenvalues -- 1.88874 1.89953 1.90887 1.91359 1.92525 Beta virt. eigenvalues -- 1.93736 1.94981 1.96213 1.97033 1.99156 Beta virt. eigenvalues -- 1.99381 2.01779 2.02687 2.03305 2.03675 Beta virt. eigenvalues -- 2.06908 2.07770 2.09036 2.09503 2.10461 Beta virt. eigenvalues -- 2.10986 2.11414 2.11866 2.13125 2.13879 Beta virt. eigenvalues -- 2.15374 2.15883 2.17015 2.17659 2.20110 Beta virt. eigenvalues -- 2.20520 2.21646 2.22891 2.24324 2.26884 Beta virt. eigenvalues -- 2.27227 2.29031 2.29530 2.30350 2.31287 Beta virt. eigenvalues -- 2.32502 2.34197 2.35477 2.36559 2.38350 Beta virt. eigenvalues -- 2.38690 2.41160 2.41827 2.43084 2.44225 Beta virt. eigenvalues -- 2.46512 2.47625 2.48829 2.49667 2.51083 Beta virt. eigenvalues -- 2.53767 2.55639 2.55650 2.57160 2.57530 Beta virt. eigenvalues -- 2.59632 2.60307 2.62888 2.64567 2.66763 Beta virt. eigenvalues -- 2.69053 2.71680 2.72559 2.73154 2.73931 Beta virt. eigenvalues -- 2.74852 2.78881 2.81618 2.83070 2.83816 Beta virt. eigenvalues -- 2.85460 2.86085 2.88834 2.89279 2.90930 Beta virt. eigenvalues -- 2.92632 2.93605 2.95675 2.96816 2.97502 Beta virt. eigenvalues -- 2.98149 3.02984 3.03266 3.06203 3.07397 Beta virt. eigenvalues -- 3.11978 3.12779 3.15955 3.19534 3.19776 Beta virt. eigenvalues -- 3.21492 3.23069 3.23727 3.24856 3.27245 Beta virt. eigenvalues -- 3.28699 3.29545 3.31428 3.33736 3.34280 Beta virt. eigenvalues -- 3.37657 3.38468 3.40178 3.40669 3.41397 Beta virt. eigenvalues -- 3.42333 3.44459 3.44755 3.45677 3.47159 Beta virt. eigenvalues -- 3.48967 3.49920 3.50810 3.52174 3.53478 Beta virt. eigenvalues -- 3.54302 3.55688 3.56691 3.57616 3.58417 Beta virt. eigenvalues -- 3.61223 3.62977 3.64977 3.66414 3.66898 Beta virt. eigenvalues -- 3.67456 3.70476 3.71524 3.71996 3.72988 Beta virt. eigenvalues -- 3.73742 3.74899 3.75688 3.76004 3.76413 Beta virt. eigenvalues -- 3.78064 3.82003 3.82329 3.84536 3.84869 Beta virt. eigenvalues -- 3.85428 3.87357 3.90201 3.91046 3.91360 Beta virt. eigenvalues -- 3.94783 3.95075 3.95903 3.96740 3.97690 Beta virt. eigenvalues -- 3.99027 4.00653 4.02355 4.03479 4.04597 Beta virt. eigenvalues -- 4.05496 4.06494 4.07218 4.08999 4.11344 Beta virt. eigenvalues -- 4.12469 4.14388 4.14962 4.15746 4.16466 Beta virt. eigenvalues -- 4.19264 4.20710 4.21305 4.22701 4.24599 Beta virt. eigenvalues -- 4.25433 4.27068 4.28476 4.29829 4.32077 Beta virt. eigenvalues -- 4.33551 4.34938 4.36158 4.37177 4.37945 Beta virt. eigenvalues -- 4.41078 4.42161 4.43540 4.44989 4.47092 Beta virt. eigenvalues -- 4.47715 4.49952 4.50899 4.51621 4.54808 Beta virt. eigenvalues -- 4.55606 4.57246 4.57826 4.59711 4.60854 Beta virt. eigenvalues -- 4.61228 4.62176 4.64535 4.66099 4.67924 Beta virt. eigenvalues -- 4.68957 4.71272 4.72629 4.74175 4.76210 Beta virt. eigenvalues -- 4.79616 4.80403 4.82049 4.84312 4.85510 Beta virt. eigenvalues -- 4.85891 4.87534 4.91078 4.94068 4.94863 Beta virt. eigenvalues -- 4.96561 4.98271 4.99327 5.00755 5.01442 Beta virt. eigenvalues -- 5.02654 5.05171 5.05517 5.06280 5.08142 Beta virt. eigenvalues -- 5.09506 5.10477 5.13454 5.13723 5.14311 Beta virt. eigenvalues -- 5.16498 5.17954 5.18943 5.20253 5.22131 Beta virt. eigenvalues -- 5.24622 5.27523 5.28509 5.30195 5.31095 Beta virt. eigenvalues -- 5.33241 5.35664 5.38198 5.39262 5.42710 Beta virt. eigenvalues -- 5.43910 5.46149 5.48778 5.51685 5.52618 Beta virt. eigenvalues -- 5.53743 5.57250 5.59608 5.61627 5.63723 Beta virt. eigenvalues -- 5.70910 5.72472 5.75346 5.76884 5.80693 Beta virt. eigenvalues -- 5.85058 5.85462 5.91147 5.92643 5.92919 Beta virt. eigenvalues -- 5.94967 5.99353 6.04324 6.07375 6.09958 Beta virt. eigenvalues -- 6.17944 6.26096 6.27231 6.27881 6.33767 Beta virt. eigenvalues -- 6.35731 6.40112 6.41739 6.45533 6.47625 Beta virt. eigenvalues -- 6.49398 6.52991 6.54041 6.55581 6.57623 Beta virt. eigenvalues -- 6.58672 6.60671 6.62797 6.67891 6.68393 Beta virt. eigenvalues -- 6.74078 6.75155 6.78702 6.80421 6.82030 Beta virt. eigenvalues -- 6.82652 6.88613 6.89576 6.94282 6.94396 Beta virt. eigenvalues -- 6.97349 6.98221 6.99698 7.04351 7.05466 Beta virt. eigenvalues -- 7.07187 7.10971 7.12198 7.13890 7.16387 Beta virt. eigenvalues -- 7.18189 7.23207 7.31359 7.33539 7.42491 Beta virt. eigenvalues -- 7.47943 7.50014 7.55144 7.63473 7.68111 Beta virt. eigenvalues -- 7.81751 7.92138 7.93667 8.01519 8.11341 Beta virt. eigenvalues -- 8.33237 8.43630 14.29236 14.60786 14.95025 Beta virt. eigenvalues -- 15.40245 17.01019 17.52577 18.32489 18.44109 Beta virt. eigenvalues -- 19.15119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.099138 0.362952 0.456826 0.386332 -0.224849 -0.082314 2 H 0.362952 0.348274 -0.011361 -0.009370 -0.008677 -0.006511 3 H 0.456826 -0.011361 0.405184 -0.004141 -0.076732 -0.035038 4 H 0.386332 -0.009370 -0.004141 0.418008 -0.002273 0.000663 5 C -0.224849 -0.008677 -0.076732 -0.002273 5.857334 0.488303 6 H -0.082314 -0.006511 -0.035038 0.000663 0.488303 0.596662 7 C 0.008155 0.015704 0.028659 -0.068282 -0.315001 -0.122342 8 H -0.018193 -0.015464 0.008621 -0.017264 -0.015458 -0.000509 9 C -0.007363 0.007639 -0.000085 0.003754 -0.080239 -0.072976 10 H 0.005943 0.000416 0.000434 0.000737 0.023510 -0.015251 11 H -0.000148 0.000537 0.001722 -0.002849 -0.120615 -0.013477 12 C 0.007167 -0.000270 -0.000705 0.002705 -0.019004 0.002170 13 H 0.004253 0.000478 -0.000483 0.002423 0.013862 0.001865 14 H -0.001087 -0.000103 -0.000041 -0.000426 -0.002121 0.000256 15 H 0.001440 -0.000075 0.000017 -0.000321 -0.011781 0.000022 16 O 0.084928 -0.005730 0.021358 0.018822 -0.127836 -0.110366 17 O -0.016993 0.000874 -0.001485 -0.002027 -0.097904 0.005033 18 H 0.001914 -0.005658 0.000449 -0.000083 0.014606 0.014632 19 O 0.008824 -0.003946 -0.006290 0.009466 0.181586 0.056562 20 O 0.010833 0.001758 0.004460 -0.002379 -0.042230 -0.018008 7 8 9 10 11 12 1 C 0.008155 -0.018193 -0.007363 0.005943 -0.000148 0.007167 2 H 0.015704 -0.015464 0.007639 0.000416 0.000537 -0.000270 3 H 0.028659 0.008621 -0.000085 0.000434 0.001722 -0.000705 4 H -0.068282 -0.017264 0.003754 0.000737 -0.002849 0.002705 5 C -0.315001 -0.015458 -0.080239 0.023510 -0.120615 -0.019004 6 H -0.122342 -0.000509 -0.072976 -0.015251 -0.013477 0.002170 7 C 6.675073 0.373346 -0.508047 -0.256557 0.111132 0.018081 8 H 0.373346 0.592758 -0.174138 -0.003579 -0.028669 0.014433 9 C -0.508047 -0.174138 6.774376 0.415770 0.187883 -0.027302 10 H -0.256557 -0.003579 0.415770 0.720753 -0.110834 -0.084573 11 H 0.111132 -0.028669 0.187883 -0.110834 0.553116 -0.015907 12 C 0.018081 0.014433 -0.027302 -0.084573 -0.015907 5.799051 13 H -0.019809 -0.005615 -0.030271 0.017383 -0.040930 0.332961 14 H 0.013010 0.004672 -0.022525 -0.020676 -0.001815 0.433525 15 H 0.002574 -0.013049 0.021934 -0.018257 0.016483 0.386473 16 O 0.008610 -0.008557 0.055919 0.022843 -0.035780 0.005551 17 O 0.108882 -0.001381 -0.256054 -0.041578 0.073580 0.017813 18 H -0.017062 0.006757 -0.006925 -0.002824 -0.000549 0.000296 19 O -0.559993 -0.035052 0.118974 0.067933 -0.016323 0.008684 20 O -0.043202 -0.025386 0.008017 -0.013677 0.005433 0.000732 13 14 15 16 17 18 1 C 0.004253 -0.001087 0.001440 0.084928 -0.016993 0.001914 2 H 0.000478 -0.000103 -0.000075 -0.005730 0.000874 -0.005658 3 H -0.000483 -0.000041 0.000017 0.021358 -0.001485 0.000449 4 H 0.002423 -0.000426 -0.000321 0.018822 -0.002027 -0.000083 5 C 0.013862 -0.002121 -0.011781 -0.127836 -0.097904 0.014606 6 H 0.001865 0.000256 0.000022 -0.110366 0.005033 0.014632 7 C -0.019809 0.013010 0.002574 0.008610 0.108882 -0.017062 8 H -0.005615 0.004672 -0.013049 -0.008557 -0.001381 0.006757 9 C -0.030271 -0.022525 0.021934 0.055919 -0.256054 -0.006925 10 H 0.017383 -0.020676 -0.018257 0.022843 -0.041578 -0.002824 11 H -0.040930 -0.001815 0.016483 -0.035780 0.073580 -0.000549 12 C 0.332961 0.433525 0.386473 0.005551 0.017813 0.000296 13 H 0.400569 -0.011131 -0.020377 0.010369 0.013478 -0.000036 14 H -0.011131 0.373877 0.014941 0.001483 -0.008050 0.000052 15 H -0.020377 0.014941 0.374245 0.001044 0.000252 0.000006 16 O 0.010369 0.001483 0.001044 8.751804 -0.198188 -0.000068 17 O 0.013478 -0.008050 0.000252 -0.198188 8.970872 0.000456 18 H -0.000036 0.000052 0.000006 -0.000068 0.000456 0.652136 19 O 0.003099 -0.001720 -0.003374 -0.002369 -0.004453 0.038643 20 O -0.000574 0.000050 0.000424 0.005780 0.001232 0.165005 19 20 1 C 0.008824 0.010833 2 H -0.003946 0.001758 3 H -0.006290 0.004460 4 H 0.009466 -0.002379 5 C 0.181586 -0.042230 6 H 0.056562 -0.018008 7 C -0.559993 -0.043202 8 H -0.035052 -0.025386 9 C 0.118974 0.008017 10 H 0.067933 -0.013677 11 H -0.016323 0.005433 12 C 0.008684 0.000732 13 H 0.003099 -0.000574 14 H -0.001720 0.000050 15 H -0.003374 0.000424 16 O -0.002369 0.005780 17 O -0.004453 0.001232 18 H 0.038643 0.165005 19 O 8.856463 -0.147240 20 O -0.147240 8.338200 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015177 -0.002383 0.002416 0.000503 -0.028425 0.002782 2 H -0.002383 0.000024 0.000059 -0.000594 0.006004 -0.001013 3 H 0.002416 0.000059 -0.000947 0.000386 -0.004812 0.000737 4 H 0.000503 -0.000594 0.000386 0.000448 -0.004771 0.000702 5 C -0.028425 0.006004 -0.004812 -0.004771 0.121453 -0.015435 6 H 0.002782 -0.001013 0.000737 0.000702 -0.015435 0.004446 7 C 0.017901 -0.002376 0.001448 0.003205 -0.043769 0.015698 8 H -0.003693 -0.000156 0.000088 -0.000227 -0.000055 0.000416 9 C -0.012921 0.000819 -0.000473 -0.003238 0.045980 -0.014309 10 H -0.001707 0.000014 -0.000010 -0.000231 0.002017 -0.000795 11 H 0.001240 0.000028 -0.000206 0.000099 0.000127 -0.002391 12 C -0.000889 -0.000128 0.000105 0.000430 -0.001622 0.000397 13 H -0.000105 -0.000027 0.000025 0.000030 -0.000585 -0.000055 14 H 0.000110 0.000007 0.000006 0.000048 0.000069 -0.000072 15 H -0.000204 -0.000002 0.000000 -0.000064 0.000819 0.000112 16 O 0.002151 -0.000651 0.001164 -0.000043 -0.015560 -0.000208 17 O 0.008137 -0.000260 0.000058 0.001565 -0.013413 0.008888 18 H 0.000416 0.000006 0.000005 0.000043 -0.001195 0.000298 19 O -0.002477 0.000402 -0.000162 -0.000346 0.006834 -0.002601 20 O 0.000444 -0.000049 0.000037 0.000042 -0.000301 0.000390 7 8 9 10 11 12 1 C 0.017901 -0.003693 -0.012921 -0.001707 0.001240 -0.000889 2 H -0.002376 -0.000156 0.000819 0.000014 0.000028 -0.000128 3 H 0.001448 0.000088 -0.000473 -0.000010 -0.000206 0.000105 4 H 0.003205 -0.000227 -0.003238 -0.000231 0.000099 0.000430 5 C -0.043769 -0.000055 0.045980 0.002017 0.000127 -0.001622 6 H 0.015698 0.000416 -0.014309 -0.000795 -0.002391 0.000397 7 C 0.009580 0.007989 -0.079355 -0.009802 0.000513 0.010164 8 H 0.007989 0.018230 -0.001130 -0.000112 -0.001629 0.001835 9 C -0.079355 -0.001130 0.836203 0.055843 -0.016801 -0.020378 10 H -0.009802 -0.000112 0.055843 -0.055684 0.007295 0.003993 11 H 0.000513 -0.001629 -0.016801 0.007295 -0.100707 0.002490 12 C 0.010164 0.001835 -0.020378 0.003993 0.002490 -0.004450 13 H 0.000317 -0.000302 0.003976 -0.001336 0.002980 -0.001327 14 H 0.000898 -0.000098 -0.004421 0.000254 0.001526 0.003154 15 H 0.000196 0.001066 -0.006164 0.001842 -0.001367 0.011832 16 O -0.008179 0.001039 0.039107 0.000698 -0.000975 -0.003117 17 O 0.039450 -0.000367 -0.155359 -0.011001 -0.009383 0.001897 18 H 0.000720 -0.000124 -0.000284 -0.000130 0.000123 0.000002 19 O -0.004453 0.000548 0.000096 0.003820 -0.001811 -0.000066 20 O 0.000526 -0.000540 -0.000311 -0.000374 0.000444 0.000028 13 14 15 16 17 18 1 C -0.000105 0.000110 -0.000204 0.002151 0.008137 0.000416 2 H -0.000027 0.000007 -0.000002 -0.000651 -0.000260 0.000006 3 H 0.000025 0.000006 0.000000 0.001164 0.000058 0.000005 4 H 0.000030 0.000048 -0.000064 -0.000043 0.001565 0.000043 5 C -0.000585 0.000069 0.000819 -0.015560 -0.013413 -0.001195 6 H -0.000055 -0.000072 0.000112 -0.000208 0.008888 0.000298 7 C 0.000317 0.000898 0.000196 -0.008179 0.039450 0.000720 8 H -0.000302 -0.000098 0.001066 0.001039 -0.000367 -0.000124 9 C 0.003976 -0.004421 -0.006164 0.039107 -0.155359 -0.000284 10 H -0.001336 0.000254 0.001842 0.000698 -0.011001 -0.000130 11 H 0.002980 0.001526 -0.001367 -0.000975 -0.009383 0.000123 12 C -0.001327 0.003154 0.011832 -0.003117 0.001897 0.000002 13 H 0.000902 0.001423 0.002151 -0.001227 -0.001223 -0.000008 14 H 0.001423 -0.000471 -0.000151 -0.000384 0.001156 -0.000003 15 H 0.002151 -0.000151 0.012430 0.000038 0.000604 -0.000002 16 O -0.001227 -0.000384 0.000038 0.063131 -0.032254 -0.000001 17 O -0.001223 0.001156 0.000604 -0.032254 0.500412 0.000144 18 H -0.000008 -0.000003 -0.000002 -0.000001 0.000144 -0.000509 19 O 0.000141 0.000032 -0.000038 0.000091 -0.001576 -0.000595 20 O -0.000039 -0.000011 -0.000005 -0.000117 0.000234 0.000943 19 20 1 C -0.002477 0.000444 2 H 0.000402 -0.000049 3 H -0.000162 0.000037 4 H -0.000346 0.000042 5 C 0.006834 -0.000301 6 H -0.002601 0.000390 7 C -0.004453 0.000526 8 H 0.000548 -0.000540 9 C 0.000096 -0.000311 10 H 0.003820 -0.000374 11 H -0.001811 0.000444 12 C -0.000066 0.000028 13 H 0.000141 -0.000039 14 H 0.000032 -0.000011 15 H -0.000038 -0.000005 16 O 0.000091 -0.000117 17 O -0.001576 0.000234 18 H -0.000595 0.000943 19 O 0.008754 -0.001824 20 O -0.001824 0.003254 Mulliken charges and spin densities: 1 2 1 C -1.087759 -0.001525 2 H 0.328535 -0.000275 3 H 0.208632 -0.000076 4 H 0.266504 -0.002012 5 C 0.565521 0.053358 6 H 0.310625 -0.002013 7 C 0.547070 -0.039329 8 H 0.361729 0.022779 9 C -0.408341 0.666879 10 H 0.292084 -0.005406 11 H 0.438008 -0.118406 12 C -0.881881 0.004349 13 H 0.328485 0.005712 14 H 0.227828 0.003071 15 H 0.247378 0.023093 16 O -0.499617 0.044703 17 O -0.564358 0.337710 18 H 0.138255 -0.000151 19 O -0.569473 0.004769 20 O -0.249227 0.002769 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.284088 -0.003889 5 C 0.876146 0.051345 7 C 0.908799 -0.016550 9 C -0.116258 0.661473 12 C -0.078189 0.036226 16 O -0.499617 0.044703 17 O -0.126349 0.219304 19 O -0.569473 0.004769 20 O -0.110972 0.002618 APT charges: 1 1 C -2.278743 2 H 0.584359 3 H 0.764025 4 H 0.529380 5 C 0.185346 6 H 0.657860 7 C -0.210125 8 H 0.667722 9 C -0.515619 10 H 0.667346 11 H 0.549207 12 C -2.146450 13 H 0.384115 14 H 0.875330 15 H 0.668772 16 O -0.337183 17 O -0.632659 18 H 0.795889 19 O -0.369112 20 O -0.839458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.400980 5 C 0.843206 7 C 0.457596 9 C 0.151727 12 C -0.218233 16 O -0.337183 17 O -0.083452 19 O -0.369112 20 O -0.043569 Electronic spatial extent (au): = 1311.3028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4932 Y= -1.5324 Z= 0.7595 Tot= 2.2704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4615 YY= -57.0491 ZZ= -53.9921 XY= 7.0798 XZ= -5.8450 YZ= 2.1824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0394 YY= -2.5482 ZZ= 0.5088 XY= 7.0798 XZ= -5.8450 YZ= 2.1824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8274 YYY= 0.2260 ZZZ= -4.8262 XYY= 3.4328 XXY= -10.0420 XXZ= -13.6408 XZZ= 9.3547 YZZ= -3.9761 YYZ= -0.9346 XYZ= 0.5569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.8469 YYYY= -593.4784 ZZZZ= -251.7273 XXXY= -19.8242 XXXZ= -53.4509 YYYX= -2.6638 YYYZ= 0.1257 ZZZX= -10.1241 ZZZY= 3.5926 XXYY= -235.4572 XXZZ= -160.8050 YYZZ= -138.2691 XXYZ= 19.4888 YYXZ= -4.9101 ZZXY= -7.8564 N-N= 5.085178491256D+02 E-N=-2.183936960819D+03 KE= 4.946339788497D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.911 2.877 97.445 4.540 -1.179 90.668 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00174 -1.95918 -0.69909 -0.65351 2 H(1) -0.00016 -0.71892 -0.25653 -0.23981 3 H(1) 0.00011 0.47286 0.16873 0.15773 4 H(1) -0.00002 -0.09240 -0.03297 -0.03082 5 C(13) 0.00484 5.43852 1.94060 1.81409 6 H(1) 0.00174 7.75973 2.76886 2.58837 7 C(13) -0.00033 -0.37425 -0.13354 -0.12484 8 H(1) 0.01012 45.22036 16.13575 15.08389 9 C(13) 0.07883 88.61704 31.62076 29.55946 10 H(1) -0.00497 -22.19381 -7.91930 -7.40306 11 H(1) -0.02465 -110.16044 -39.30798 -36.74557 12 C(13) -0.00659 -7.40968 -2.64396 -2.47160 13 H(1) 0.00506 22.60890 8.06742 7.54152 14 H(1) 0.00168 7.50116 2.67660 2.50212 15 H(1) 0.01909 85.33557 30.44985 28.46488 16 O(17) 0.01802 -10.92599 -3.89867 -3.64452 17 O(17) 0.02830 -17.15305 -6.12063 -5.72164 18 H(1) 0.00011 0.50914 0.18167 0.16983 19 O(17) 0.01371 -8.31313 -2.96633 -2.77296 20 O(17) 0.00235 -1.42171 -0.50730 -0.47423 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000332 -0.000172 -0.000160 2 Atom 0.001695 -0.000712 -0.000983 3 Atom 0.000403 0.000731 -0.001134 4 Atom -0.001020 0.000023 0.000997 5 Atom -0.019258 0.044856 -0.025598 6 Atom 0.005874 -0.002486 -0.003389 7 Atom 0.002402 -0.002545 0.000143 8 Atom 0.002897 -0.005515 0.002617 9 Atom -0.194401 0.225313 -0.030911 10 Atom -0.040732 0.024084 0.016649 11 Atom -0.096586 0.145583 -0.048997 12 Atom -0.011313 0.000776 0.010537 13 Atom -0.003412 -0.005076 0.008488 14 Atom 0.008123 -0.003332 -0.004792 15 Atom -0.002876 -0.002130 0.005006 16 Atom -0.107146 0.229053 -0.121907 17 Atom -0.805605 1.237401 -0.431796 18 Atom 0.002760 -0.001675 -0.001085 19 Atom 0.005320 0.004255 -0.009575 20 Atom 0.014461 -0.007923 -0.006538 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002236 0.002633 0.001644 2 Atom 0.001890 0.002002 0.000659 3 Atom 0.002405 0.001588 0.001435 4 Atom 0.001550 0.002521 0.002161 5 Atom -0.001039 0.007505 -0.016453 6 Atom 0.003571 -0.003059 -0.001260 7 Atom -0.003828 0.013770 -0.011806 8 Atom 0.001085 0.007617 0.001275 9 Atom -0.340879 0.261304 -0.462227 10 Atom -0.015949 0.008218 0.030613 11 Atom -0.053094 0.034871 -0.119142 12 Atom 0.003950 -0.010896 -0.019887 13 Atom -0.002942 -0.008318 0.004282 14 Atom 0.006270 -0.006377 -0.003639 15 Atom 0.000035 -0.002907 -0.007418 16 Atom 0.085011 -0.054354 -0.176149 17 Atom -0.083018 0.039756 -0.846341 18 Atom -0.000446 -0.000904 0.000083 19 Atom -0.003933 -0.015846 0.014305 20 Atom 0.000640 0.001648 -0.000542 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -0.354 -0.126 -0.118 0.7435 -0.2648 -0.6141 1 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 -0.1695 0.8136 -0.5561 Bcc 0.0044 0.591 0.211 0.197 0.6469 0.5176 0.5600 Baa -0.0022 -1.169 -0.417 -0.390 -0.5664 0.4036 0.7186 2 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 -0.1317 0.8163 -0.5623 Bcc 0.0037 1.954 0.697 0.652 0.8136 0.4132 0.4092 Baa -0.0021 -1.139 -0.407 -0.380 -0.5910 0.0949 0.8010 3 H(1) Bbb -0.0017 -0.933 -0.333 -0.311 -0.4947 0.7417 -0.4529 Bcc 0.0039 2.073 0.740 0.691 0.6371 0.6640 0.3914 Baa -0.0027 -1.457 -0.520 -0.486 0.8403 -0.0492 -0.5398 4 H(1) Bbb -0.0016 -0.859 -0.307 -0.287 -0.2485 0.8500 -0.4644 Bcc 0.0043 2.316 0.826 0.773 0.4817 0.5244 0.7021 Baa -0.0330 -4.422 -1.578 -1.475 -0.4625 0.1775 0.8687 5 C(13) Bbb -0.0157 -2.101 -0.750 -0.701 0.8858 0.1359 0.4438 Bcc 0.0486 6.523 2.328 2.176 -0.0393 0.9747 -0.2201 Baa -0.0044 -2.327 -0.830 -0.776 0.1805 0.2882 0.9404 6 H(1) Bbb -0.0038 -2.016 -0.719 -0.672 -0.3949 0.8969 -0.1991 Bcc 0.0081 4.343 1.550 1.449 0.9008 0.3354 -0.2757 Baa -0.0163 -2.182 -0.778 -0.728 -0.4393 0.5126 0.7378 7 C(13) Bbb -0.0042 -0.561 -0.200 -0.187 0.6671 0.7362 -0.1143 Bcc 0.0204 2.743 0.979 0.915 0.6017 -0.4420 0.6653 Baa -0.0057 -3.049 -1.088 -1.017 0.0481 0.9798 -0.1940 8 H(1) Bbb -0.0048 -2.580 -0.921 -0.861 0.7035 -0.1711 -0.6898 Bcc 0.0105 5.629 2.008 1.877 0.7091 0.1033 0.6975 Baa -0.3865 -51.870 -18.508 -17.302 0.8579 0.0968 -0.5045 9 C(13) Bbb -0.3819 -51.248 -18.287 -17.095 0.3130 0.6802 0.6628 Bcc 0.7684 103.118 36.795 34.397 -0.4074 0.7266 -0.5533 Baa -0.0485 -25.883 -9.236 -8.634 0.9138 0.3110 -0.2613 10 H(1) Bbb -0.0032 -1.693 -0.604 -0.565 0.3995 -0.5714 0.7169 Bcc 0.0517 27.576 9.840 9.198 -0.0736 0.7595 0.6464 Baa -0.1162 -61.995 -22.121 -20.679 0.7644 -0.1321 -0.6310 11 H(1) Bbb -0.0986 -52.629 -18.779 -17.555 0.6135 0.4500 0.6490 Bcc 0.2148 114.624 40.901 38.235 -0.1982 0.8832 -0.4250 Baa -0.0181 -2.425 -0.865 -0.809 0.6597 0.4756 0.5818 12 C(13) Bbb -0.0111 -1.487 -0.530 -0.496 0.7035 -0.6632 -0.2556 Bcc 0.0292 3.912 1.396 1.305 -0.2643 -0.5779 0.7721 Baa -0.0080 -4.247 -1.515 -1.417 0.8619 0.3785 0.3374 13 H(1) Bbb -0.0062 -3.302 -1.178 -1.101 -0.2363 0.8886 -0.3932 Bcc 0.0141 7.549 2.694 2.518 -0.4486 0.2592 0.8553 Baa -0.0079 -4.234 -1.511 -1.412 0.1646 0.4638 0.8705 14 H(1) Bbb -0.0058 -3.111 -1.110 -1.038 -0.5079 0.7964 -0.3282 Bcc 0.0138 7.345 2.621 2.450 0.8456 0.3881 -0.3666 Baa -0.0074 -3.923 -1.400 -1.309 0.3455 0.7665 0.5413 15 H(1) Bbb -0.0028 -1.490 -0.532 -0.497 0.9192 -0.3926 -0.0308 Bcc 0.0101 5.414 1.932 1.806 -0.1890 -0.5082 0.8402 Baa -0.1993 14.424 5.147 4.811 0.2355 0.3293 0.9144 16 O(17) Bbb -0.1257 9.099 3.247 3.035 0.9456 -0.2948 -0.1374 Bcc 0.3251 -23.523 -8.394 -7.846 0.2243 0.8970 -0.3808 Baa -0.8100 58.612 20.914 19.551 0.9814 -0.0380 -0.1882 17 O(17) Bbb -0.7849 56.798 20.267 18.946 0.1881 0.3857 0.9032 Bcc 1.5950 -115.410 -41.181 -38.497 -0.0383 0.9218 -0.3857 Baa -0.0017 -0.918 -0.327 -0.306 0.1021 0.9946 0.0158 18 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 0.2139 -0.0375 0.9761 Bcc 0.0030 1.604 0.572 0.535 0.9715 -0.0963 -0.2166 Baa -0.0236 1.711 0.610 0.571 0.4065 -0.3708 0.8350 19 O(17) Bbb 0.0008 -0.059 -0.021 -0.020 0.6682 0.7439 0.0051 Bcc 0.0228 -1.651 -0.589 -0.551 0.6231 -0.5559 -0.5502 Baa -0.0082 0.591 0.211 0.197 -0.0527 0.9306 0.3621 20 O(17) Bbb -0.0064 0.466 0.166 0.155 -0.0621 -0.3650 0.9289 Bcc 0.0146 -1.057 -0.377 -0.353 0.9967 0.0264 0.0770 --------------------------------------------------------------------------------- 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 -0.000307799 -0.000799006 -0.000777671 2 1 -0.003541112 0.000952992 -0.000571935 3 1 -0.000370333 -0.004064424 0.000563244 4 1 0.001279029 -0.000321826 -0.003642082 5 6 -0.007108176 0.001163174 0.000749857 6 1 -0.000834453 -0.000823005 0.002940401 7 6 0.003075118 -0.000983482 -0.003743894 8 1 -0.001261517 0.000707967 -0.002990575 9 6 0.002641931 -0.001736696 0.004439763 10 1 -0.000293953 0.003273901 0.002363550 11 1 0.000166575 0.012181684 -0.003936923 12 6 -0.000044692 0.000166930 -0.000414268 13 1 0.001205473 -0.002697543 -0.002427903 14 1 0.003828444 0.001435790 0.001123876 15 1 -0.000644603 0.003109100 -0.003401690 16 8 0.001043802 -0.009847858 -0.010542781 17 8 0.008142661 -0.006187417 0.016052676 18 1 -0.006089897 0.001141422 0.010257134 19 8 0.009965730 0.009182395 0.008466935 20 8 -0.010852230 -0.005854098 -0.014507714 ------------------------------------------------------------------- Cartesian Forces: Max 0.016052676 RMS 0.005388938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018043027 RMS 0.004074427 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20882 0.00042 0.00094 0.00227 0.00275 Eigenvalues --- 0.00899 0.01051 0.02447 0.03670 0.03787 Eigenvalues --- 0.04376 0.04439 0.04500 0.05525 0.05595 Eigenvalues --- 0.05669 0.06410 0.06619 0.07026 0.09827 Eigenvalues --- 0.11795 0.11904 0.12313 0.13273 0.14153 Eigenvalues --- 0.14554 0.15062 0.16744 0.17285 0.17582 Eigenvalues --- 0.18545 0.20728 0.23683 0.25358 0.25877 Eigenvalues --- 0.27094 0.28574 0.29638 0.30170 0.30860 Eigenvalues --- 0.31694 0.32308 0.32989 0.33048 0.33215 Eigenvalues --- 0.33510 0.33647 0.33897 0.34199 0.40780 Eigenvalues --- 0.49084 0.50023 0.63420 1.16756 Eigenvectors required to have negative eigenvalues: R13 R17 D21 A12 A14 1 0.92568 -0.16904 0.11579 -0.11135 -0.09382 A28 A29 D19 A8 D26 1 -0.07641 -0.07224 0.06901 0.06825 0.05771 RFO step: Lambda0=4.099478758D-04 Lambda=-4.71707274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06833447 RMS(Int)= 0.00482540 Iteration 2 RMS(Cart)= 0.00579951 RMS(Int)= 0.00007335 Iteration 3 RMS(Cart)= 0.00008849 RMS(Int)= 0.00003162 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 -0.00369 0.00000 -0.01081 -0.01081 2.05463 R2 2.06858 -0.00409 0.00000 -0.01166 -0.01166 2.05692 R3 2.07169 -0.00378 0.00000 -0.01076 -0.01076 2.06093 R4 2.87709 -0.00674 0.00000 -0.02006 -0.02006 2.85703 R5 2.07308 -0.00308 0.00000 -0.00697 -0.00697 2.06612 R6 2.98219 -0.00784 0.00000 -0.02013 -0.02013 2.96206 R7 2.70133 -0.01017 0.00000 -0.02989 -0.02989 2.67144 R8 2.08062 -0.00325 0.00000 -0.00818 -0.00818 2.07244 R9 2.86622 -0.00775 0.00000 -0.02197 -0.02197 2.84425 R10 2.70511 -0.00922 0.00000 -0.02677 -0.02677 2.67834 R11 2.06447 -0.00403 0.00000 -0.01112 -0.01112 2.05335 R12 2.85208 -0.00691 0.00000 -0.01513 -0.01513 2.83694 R13 2.18570 -0.01279 0.00000 0.03061 0.03061 2.21632 R14 2.07149 -0.00370 0.00000 -0.01019 -0.01019 2.06130 R15 2.06894 -0.00422 0.00000 -0.01259 -0.01259 2.05635 R16 2.08277 -0.00456 0.00000 -0.01448 -0.01448 2.06829 R17 2.68397 -0.01584 0.00000 -0.06843 -0.06843 2.61554 R18 1.84057 -0.01196 0.00000 -0.02452 -0.02452 1.81604 R19 2.77273 -0.01804 0.00000 -0.07525 -0.07525 2.69748 A1 1.90359 0.00048 0.00000 0.00293 0.00293 1.90651 A2 1.89568 0.00056 0.00000 -0.00011 -0.00013 1.89555 A3 1.91372 -0.00033 0.00000 -0.00120 -0.00122 1.91250 A4 1.89128 0.00076 0.00000 0.00363 0.00363 1.89491 A5 1.92529 -0.00041 0.00000 0.00260 0.00260 1.92789 A6 1.93370 -0.00101 0.00000 -0.00768 -0.00769 1.92600 A7 1.95024 0.00027 0.00000 0.00081 0.00076 1.95099 A8 1.99042 -0.00130 0.00000 -0.00616 -0.00617 1.98425 A9 1.84594 0.00067 0.00000 0.00947 0.00947 1.85540 A10 1.86823 0.00039 0.00000 -0.00533 -0.00534 1.86289 A11 1.89142 0.00018 0.00000 0.00187 0.00185 1.89327 A12 1.91592 -0.00017 0.00000 -0.00014 -0.00012 1.91580 A13 1.89567 0.00013 0.00000 -0.00664 -0.00673 1.88894 A14 1.98856 -0.00137 0.00000 -0.01309 -0.01316 1.97540 A15 1.94401 0.00010 0.00000 0.00223 0.00229 1.94630 A16 1.91796 0.00009 0.00000 -0.00359 -0.00377 1.91419 A17 1.89147 0.00025 0.00000 0.00724 0.00725 1.89871 A18 1.82354 0.00089 0.00000 0.01541 0.01543 1.83897 A19 1.97564 0.00040 0.00000 -0.00117 -0.00123 1.97441 A20 2.05138 -0.00140 0.00000 -0.01415 -0.01422 2.03716 A21 2.02507 0.00108 0.00000 0.00264 0.00255 2.02761 A22 1.94451 -0.00119 0.00000 -0.00985 -0.00987 1.93464 A23 1.94030 -0.00005 0.00000 0.00122 0.00121 1.94151 A24 1.93023 -0.00100 0.00000 -0.00214 -0.00215 1.92808 A25 1.89042 0.00069 0.00000 0.00195 0.00194 1.89237 A26 1.87700 0.00091 0.00000 0.00303 0.00301 1.88000 A27 1.87883 0.00077 0.00000 0.00646 0.00645 1.88529 A28 1.88317 -0.00263 0.00000 0.00379 0.00379 1.88696 A29 1.72367 0.00011 0.00000 0.00913 0.00913 1.73280 A30 1.86699 -0.00320 0.00000 0.00920 0.00920 1.87619 A31 1.73287 -0.00063 0.00000 0.02295 0.02295 1.75582 D1 -1.09524 0.00024 0.00000 0.00065 0.00067 -1.09458 D2 1.02637 0.00000 0.00000 -0.01035 -0.01034 1.01603 D3 3.13337 -0.00053 0.00000 -0.00769 -0.00769 3.12568 D4 1.00149 0.00036 0.00000 0.00514 0.00515 1.00664 D5 3.12310 0.00012 0.00000 -0.00586 -0.00586 3.11725 D6 -1.05308 -0.00041 0.00000 -0.00320 -0.00320 -1.05628 D7 3.09572 0.00039 0.00000 0.00640 0.00640 3.10213 D8 -1.06585 0.00015 0.00000 -0.00460 -0.00461 -1.07045 D9 1.04115 -0.00038 0.00000 -0.00193 -0.00195 1.03920 D10 0.30306 0.00041 0.00000 -0.00966 -0.00971 0.29335 D11 2.44702 -0.00033 0.00000 -0.02825 -0.02823 2.41879 D12 -1.77876 -0.00005 0.00000 -0.01571 -0.01572 -1.79448 D13 2.46941 0.00017 0.00000 -0.01675 -0.01678 2.45263 D14 -1.66981 -0.00056 0.00000 -0.03534 -0.03530 -1.70511 D15 0.38759 -0.00028 0.00000 -0.02280 -0.02279 0.36480 D16 -1.76443 0.00052 0.00000 -0.01762 -0.01765 -1.78208 D17 0.37953 -0.00022 0.00000 -0.03621 -0.03617 0.34336 D18 2.43693 0.00006 0.00000 -0.02366 -0.02366 2.41327 D19 2.99807 0.00036 0.00000 0.01065 0.01065 3.00872 D20 0.90449 -0.00042 0.00000 0.00357 0.00356 0.90805 D21 -1.13032 -0.00090 0.00000 0.00896 0.00897 -1.12135 D22 2.13746 0.00034 0.00000 0.07283 0.07277 2.21023 D23 -1.70885 0.00092 0.00000 0.05775 0.05773 -1.65113 D24 -2.01399 -0.00040 0.00000 0.05225 0.05225 -1.96174 D25 0.42289 0.00019 0.00000 0.03716 0.03720 0.46009 D26 0.01201 0.00041 0.00000 0.06714 0.06715 0.07916 D27 2.44888 0.00099 0.00000 0.05206 0.05210 2.50098 D28 1.09236 0.00046 0.00000 -0.00185 -0.00187 1.09049 D29 -0.99196 0.00008 0.00000 0.00037 0.00040 -0.99156 D30 -3.03630 -0.00059 0.00000 -0.00663 -0.00664 -3.04294 D31 0.92688 -0.00023 0.00000 0.01061 0.01062 0.93750 D32 3.03730 -0.00020 0.00000 0.00717 0.00718 3.04448 D33 -1.15972 0.00007 0.00000 0.01466 0.01466 -1.14507 D34 -2.93907 0.00006 0.00000 -0.00667 -0.00667 -2.94574 D35 -0.82866 0.00009 0.00000 -0.01010 -0.01010 -0.83877 D36 1.25751 0.00036 0.00000 -0.00262 -0.00263 1.25488 D37 1.06426 -0.00107 0.00000 -0.01093 -0.01093 1.05334 D38 -2.52632 0.00107 0.00000 0.22020 0.22020 -2.30612 Item Value Threshold Converged? Maximum Force 0.018043 0.000450 NO RMS Force 0.004074 0.000300 NO Maximum Displacement 0.366143 0.001800 NO RMS Displacement 0.070479 0.001200 NO Predicted change in Energy=-2.367824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083315 1.728513 1.008376 2 1 0 2.091534 1.339557 1.128180 3 1 0 1.134727 2.784790 0.750670 4 1 0 0.556409 1.627915 1.957931 5 6 0 0.367085 0.954469 -0.074971 6 1 0 0.854037 1.071622 -1.046850 7 6 0 0.280481 -0.585571 0.203762 8 1 0 0.491690 -0.754234 1.266618 9 6 0 -1.058516 -1.176777 -0.146851 10 1 0 -0.986260 -2.030663 -0.814931 11 1 0 -1.533054 -0.190458 -0.933071 12 6 0 -2.058857 -1.290094 0.966799 13 1 0 -2.203251 -0.327106 1.458361 14 1 0 -3.022379 -1.635666 0.597579 15 1 0 -1.711171 -2.001108 1.722765 16 8 0 -0.934734 1.499347 -0.157554 17 8 0 -1.567767 0.937453 -1.252650 18 1 0 2.928147 -0.718504 -1.032051 19 8 0 1.223826 -1.307579 -0.569277 20 8 0 2.524920 -0.873718 -0.173649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087265 0.000000 3 H 1.088474 1.773892 0.000000 4 H 1.090598 1.768685 1.769262 0.000000 5 C 1.511877 2.137659 2.149659 2.149898 0.000000 6 H 2.169799 2.516732 2.498962 3.070302 1.093342 7 C 2.578165 2.800103 3.519685 2.837740 1.567456 8 H 2.565296 2.638679 3.633784 2.481277 2.176018 9 C 3.789816 4.228528 4.616262 3.860620 2.565096 10 H 4.662509 4.960531 5.489834 4.842910 3.360074 11 H 3.781144 4.441546 4.336374 4.003776 2.378596 12 C 4.357404 4.915979 5.181734 4.041873 3.465335 13 H 3.902509 4.618654 4.618097 3.418684 3.255791 14 H 5.323832 5.940168 6.070041 5.030829 4.318518 15 H 4.714825 5.096482 5.652337 4.285677 4.035646 16 O 2.341887 3.291951 2.599982 2.591392 1.413664 17 O 3.572989 4.384121 3.837892 3.911098 2.265142 18 H 3.681662 3.098730 4.320592 4.480046 3.205289 19 O 3.424410 3.262146 4.300893 3.930566 2.468846 20 O 3.201096 2.604067 4.021403 3.831036 2.829886 6 7 8 9 10 6 H 0.000000 7 C 2.153901 0.000000 8 H 2.969374 1.096686 0.000000 9 C 3.085962 1.505113 2.139994 0.000000 10 H 3.614506 2.175007 2.854199 1.086587 0.000000 11 H 2.702591 2.176559 3.042378 1.347647 1.923355 12 C 4.256459 2.559508 2.623419 1.501246 2.207593 13 H 4.192796 2.794593 2.735309 2.146873 3.090474 14 H 5.006013 3.488076 3.684185 2.149771 2.509381 15 H 4.867518 2.877115 2.572034 2.144981 2.639370 16 O 2.042915 2.440119 3.023505 2.679007 3.591068 17 O 2.434233 2.802991 3.667407 2.439692 3.056053 18 H 2.739836 2.924900 3.349847 4.109389 4.134184 19 O 2.454673 1.417316 2.052492 2.324788 2.338306 20 O 2.708999 2.294117 2.494528 3.596328 3.752085 11 12 13 14 15 11 H 0.000000 12 C 2.257249 0.000000 13 H 2.487324 1.090793 0.000000 14 H 2.578683 1.088172 1.767553 0.000000 15 H 3.219262 1.094492 1.764748 1.766029 0.000000 16 O 1.953165 3.210732 2.748863 3.841457 4.048659 17 O 1.172825 3.182622 3.058190 3.487146 4.184352 18 H 4.493433 5.402992 5.717219 6.237439 5.545931 19 O 2.996780 3.624340 4.100915 4.415819 3.787961 20 O 4.184581 4.741835 5.031684 5.652246 4.776176 16 17 18 19 20 16 O 0.000000 17 O 1.384084 0.000000 18 H 4.539323 4.796258 0.000000 19 O 3.564790 3.646938 1.861687 0.000000 20 O 4.195343 4.603766 0.961008 1.427445 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036866 1.778244 0.996570 2 1 0 2.050949 1.410350 1.132347 3 1 0 1.071049 2.831087 0.722474 4 1 0 0.502488 1.682769 1.942471 5 6 0 0.346109 0.973738 -0.081110 6 1 0 0.840455 1.084654 -1.049984 7 6 0 0.285594 -0.563054 0.221424 8 1 0 0.489310 -0.710833 1.288842 9 6 0 -1.038526 -1.184930 -0.132609 10 1 0 -0.943623 -2.047778 -0.786184 11 1 0 -1.523590 -0.220334 -0.939096 12 6 0 -2.047632 -1.299463 0.972979 13 1 0 -2.214940 -0.331706 1.447620 14 1 0 -3.000779 -1.668982 0.600039 15 1 0 -1.694247 -1.991714 1.743577 16 8 0 -0.964801 1.492549 -0.185014 17 8 0 -1.576236 0.901514 -1.277037 18 1 0 2.947486 -0.665511 -0.986414 19 8 0 1.249967 -1.279270 -0.530774 20 8 0 2.538692 -0.814694 -0.129578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8662435 1.3607891 1.0131135 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.0526534659 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.0406194730 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-avtz-16ooh-15-1ts44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.008417 0.004634 -0.008429 Ang= 1.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 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) = -497.817275431 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 -0.000006180 0.000080816 0.000063398 2 1 -0.000009121 0.000001724 0.000066278 3 1 0.000023120 0.000016212 -0.000009037 4 1 0.000011471 -0.000025996 -0.000002080 5 6 0.000217690 -0.000066911 0.000423033 6 1 0.000132062 0.000059599 0.000038432 7 6 -0.000292543 0.000150332 0.000053717 8 1 0.000264897 -0.000199919 -0.000108765 9 6 0.000107752 -0.000331152 -0.000024660 10 1 0.000068910 -0.000311242 0.000381592 11 1 -0.000364886 0.000065435 -0.000176202 12 6 -0.000075503 0.000085058 0.000032769 13 1 0.000002238 0.000030201 -0.000014117 14 1 -0.000026756 0.000000415 -0.000013096 15 1 -0.000001072 0.000004218 0.000048071 16 8 0.000317482 0.000565755 0.000703009 17 8 -0.000809880 0.000043915 -0.001353201 18 1 0.000347334 0.000598554 -0.000355057 19 8 -0.001479865 -0.000586174 -0.000206265 20 8 0.001572852 -0.000180842 0.000452181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572852 RMS 0.000415436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290092 RMS 0.000535923 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.20748 -0.00215 0.00089 0.00227 0.00275 Eigenvalues --- 0.00898 0.01047 0.02443 0.03674 0.03788 Eigenvalues --- 0.04375 0.04441 0.04500 0.05526 0.05594 Eigenvalues --- 0.05669 0.06411 0.06623 0.07026 0.09827 Eigenvalues --- 0.11795 0.11903 0.12313 0.13272 0.14152 Eigenvalues --- 0.14554 0.15062 0.16744 0.17369 0.17581 Eigenvalues --- 0.18544 0.20746 0.23716 0.25497 0.25962 Eigenvalues --- 0.27146 0.28576 0.29651 0.30188 0.30865 Eigenvalues --- 0.31697 0.32302 0.32989 0.33048 0.33215 Eigenvalues --- 0.33508 0.33648 0.33901 0.34223 0.40990 Eigenvalues --- 0.49124 0.50032 0.63440 1.17116 Eigenvectors required to have negative eigenvalues: R13 R17 D21 A12 A14 1 -0.92648 0.16542 -0.11489 0.11123 0.09301 A28 A29 D19 A8 D25 1 0.07589 0.07285 -0.06879 -0.06852 0.05839 RFO step: Lambda0=8.939140389D-06 Lambda=-2.63300584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10862945 RMS(Int)= 0.04372435 Iteration 2 RMS(Cart)= 0.03734489 RMS(Int)= 0.02210712 Iteration 3 RMS(Cart)= 0.03636023 RMS(Int)= 0.00374957 Iteration 4 RMS(Cart)= 0.00352274 RMS(Int)= 0.00002103 Iteration 5 RMS(Cart)= 0.00002270 RMS(Int)= 0.00001549 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05463 0.00000 0.00000 0.00168 0.00168 2.05631 R2 2.05692 0.00002 0.00000 -0.00002 -0.00002 2.05690 R3 2.06093 -0.00001 0.00000 -0.00009 -0.00009 2.06084 R4 2.85703 0.00013 0.00000 0.00025 0.00025 2.85728 R5 2.06612 0.00003 0.00000 0.00109 0.00109 2.06721 R6 2.96206 0.00074 0.00000 -0.00076 -0.00076 2.96130 R7 2.67144 0.00110 0.00000 0.00316 0.00316 2.67460 R8 2.07244 -0.00002 0.00000 -0.00061 -0.00061 2.07182 R9 2.84425 0.00004 0.00000 -0.00057 -0.00057 2.84369 R10 2.67834 0.00044 0.00000 0.00822 0.00822 2.68656 R11 2.05335 0.00001 0.00000 -0.00007 -0.00007 2.05328 R12 2.83694 0.00010 0.00000 0.00262 0.00262 2.83957 R13 2.21632 -0.00012 0.00000 0.02169 0.02169 2.23801 R14 2.06130 0.00002 0.00000 0.00002 0.00002 2.06132 R15 2.05635 0.00003 0.00000 0.00005 0.00005 2.05640 R16 2.06829 0.00003 0.00000 -0.00005 -0.00005 2.06824 R17 2.61554 0.00170 0.00000 0.01264 0.01264 2.62818 R18 1.81604 0.00056 0.00000 0.00449 0.00449 1.82054 R19 2.69748 0.00190 0.00000 0.00612 0.00612 2.70360 A1 1.90651 -0.00002 0.00000 0.00104 0.00104 1.90756 A2 1.89555 -0.00004 0.00000 -0.00334 -0.00335 1.89220 A3 1.91250 0.00007 0.00000 -0.00280 -0.00280 1.90970 A4 1.89491 0.00002 0.00000 0.00104 0.00104 1.89595 A5 1.92789 0.00001 0.00000 0.00468 0.00468 1.93257 A6 1.92600 -0.00003 0.00000 -0.00070 -0.00071 1.92529 A7 1.95099 0.00027 0.00000 -0.00161 -0.00161 1.94938 A8 1.98425 -0.00095 0.00000 -0.00252 -0.00257 1.98168 A9 1.85540 -0.00048 0.00000 0.00520 0.00517 1.86058 A10 1.86289 0.00012 0.00000 -0.00265 -0.00264 1.86024 A11 1.89327 -0.00035 0.00000 -0.00963 -0.00961 1.88366 A12 1.91580 0.00144 0.00000 0.01107 0.01107 1.92687 A13 1.88894 -0.00028 0.00000 0.00234 0.00233 1.89127 A14 1.97540 0.00107 0.00000 -0.00103 -0.00103 1.97437 A15 1.94630 -0.00034 0.00000 -0.00168 -0.00168 1.94463 A16 1.91419 -0.00037 0.00000 -0.00189 -0.00188 1.91231 A17 1.89871 0.00018 0.00000 -0.00335 -0.00334 1.89537 A18 1.83897 -0.00028 0.00000 0.00540 0.00540 1.84437 A19 1.97441 -0.00001 0.00000 -0.00161 -0.00169 1.97272 A20 2.03716 -0.00004 0.00000 -0.00714 -0.00720 2.02997 A21 2.02761 -0.00002 0.00000 -0.00395 -0.00402 2.02360 A22 1.93464 -0.00005 0.00000 -0.00041 -0.00041 1.93422 A23 1.94151 0.00000 0.00000 -0.00172 -0.00172 1.93980 A24 1.92808 0.00005 0.00000 0.00080 0.00080 1.92888 A25 1.89237 0.00000 0.00000 -0.00008 -0.00008 1.89229 A26 1.88000 -0.00001 0.00000 0.00073 0.00073 1.88074 A27 1.88529 0.00000 0.00000 0.00076 0.00076 1.88605 A28 1.88696 0.00229 0.00000 -0.00051 -0.00051 1.88645 A29 1.73280 0.00067 0.00000 -0.00431 -0.00431 1.72849 A30 1.87619 0.00076 0.00000 0.01785 0.01785 1.89404 A31 1.75582 0.00055 0.00000 0.02002 0.02002 1.77584 D1 -1.09458 -0.00010 0.00000 -0.01218 -0.01218 -1.10676 D2 1.01603 -0.00044 0.00000 -0.01871 -0.01870 0.99732 D3 3.12568 0.00046 0.00000 -0.00285 -0.00285 3.12283 D4 1.00664 -0.00008 0.00000 -0.00973 -0.00973 0.99691 D5 3.11725 -0.00041 0.00000 -0.01626 -0.01626 3.10099 D6 -1.05628 0.00049 0.00000 -0.00040 -0.00040 -1.05668 D7 3.10213 -0.00008 0.00000 -0.00587 -0.00587 3.09626 D8 -1.07045 -0.00041 0.00000 -0.01239 -0.01239 -1.08285 D9 1.03920 0.00049 0.00000 0.00347 0.00346 1.04266 D10 0.29335 -0.00023 0.00000 -0.09176 -0.09176 0.20159 D11 2.41879 -0.00020 0.00000 -0.09317 -0.09317 2.32562 D12 -1.79448 -0.00006 0.00000 -0.08812 -0.08812 -1.88260 D13 2.45263 -0.00042 0.00000 -0.09739 -0.09739 2.35525 D14 -1.70511 -0.00039 0.00000 -0.09880 -0.09880 -1.80391 D15 0.36480 -0.00025 0.00000 -0.09375 -0.09375 0.27105 D16 -1.78208 -0.00001 0.00000 -0.10448 -0.10448 -1.88656 D17 0.34336 0.00002 0.00000 -0.10589 -0.10589 0.23746 D18 2.41327 0.00016 0.00000 -0.10084 -0.10084 2.31243 D19 3.00872 -0.00042 0.00000 0.02527 0.02523 3.03395 D20 0.90805 -0.00028 0.00000 0.02942 0.02940 0.93745 D21 -1.12135 -0.00103 0.00000 0.03195 0.03199 -1.08936 D22 2.21023 0.00026 0.00000 0.14383 0.14383 2.35406 D23 -1.65113 0.00016 0.00000 0.12654 0.12655 -1.52458 D24 -1.96174 0.00036 0.00000 0.14478 0.14478 -1.81696 D25 0.46009 0.00026 0.00000 0.12749 0.12750 0.58759 D26 0.07916 0.00023 0.00000 0.14286 0.14286 0.22201 D27 2.50098 0.00014 0.00000 0.12557 0.12557 2.62656 D28 1.09049 -0.00044 0.00000 -0.00177 -0.00177 1.08872 D29 -0.99156 0.00001 0.00000 -0.00148 -0.00149 -0.99304 D30 -3.04294 0.00050 0.00000 -0.00050 -0.00050 -3.04344 D31 0.93750 0.00006 0.00000 0.01025 0.01023 0.94773 D32 3.04448 0.00003 0.00000 0.00871 0.00870 3.05318 D33 -1.14507 0.00007 0.00000 0.00908 0.00907 -1.13600 D34 -2.94574 -0.00003 0.00000 -0.00667 -0.00666 -2.95240 D35 -0.83877 -0.00006 0.00000 -0.00820 -0.00819 -0.84696 D36 1.25488 -0.00002 0.00000 -0.00784 -0.00783 1.24705 D37 1.05334 0.00054 0.00000 0.02025 0.02025 1.07358 D38 -2.30612 0.00080 0.00000 0.60124 0.60124 -1.70488 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.826170 0.001800 NO RMS Displacement 0.142317 0.001200 NO Predicted change in Energy=-1.457783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046261 1.663670 1.056077 2 1 0 2.045090 1.266862 1.226253 3 1 0 1.116003 2.723574 0.818397 4 1 0 0.469252 1.549808 1.974444 5 6 0 0.389339 0.903877 -0.074115 6 1 0 0.925221 1.040010 -1.018020 7 6 0 0.307293 -0.641097 0.174842 8 1 0 0.563472 -0.836134 1.222859 9 6 0 -1.049482 -1.217241 -0.127954 10 1 0 -1.001518 -2.139503 -0.700427 11 1 0 -1.490425 -0.261176 -0.996547 12 6 0 -2.049604 -1.190690 0.993189 13 1 0 -2.165646 -0.179487 1.385427 14 1 0 -3.023209 -1.543741 0.659087 15 1 0 -1.720148 -1.832289 1.816395 16 8 0 -0.907997 1.448530 -0.227243 17 8 0 -1.489727 0.869202 -1.349841 18 1 0 2.727802 -0.281313 -0.999186 19 8 0 1.219232 -1.349711 -0.654233 20 8 0 2.548974 -0.940961 -0.320218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088152 0.000000 3 H 1.088463 1.775263 0.000000 4 H 1.090551 1.767233 1.769875 0.000000 5 C 1.512008 2.136405 2.153118 2.149467 0.000000 6 H 2.169212 2.518398 2.498642 3.069632 1.093918 7 C 2.575772 2.786703 3.519827 2.839870 1.567053 8 H 2.551456 2.572508 3.624969 2.503293 2.177178 9 C 3.754160 4.192973 4.595098 3.792518 2.563639 10 H 4.662921 4.959560 5.517267 4.788435 3.404248 11 H 3.788546 4.446977 4.358466 3.993343 2.396193 12 C 4.211379 4.781255 5.037170 3.849393 3.387446 13 H 3.717802 4.455061 4.417975 3.206258 3.135584 14 H 5.196699 5.823128 5.947136 4.847421 4.263086 15 H 4.522481 4.912232 5.458538 4.032000 3.938345 16 O 2.347834 3.296419 2.610685 2.598942 1.415336 17 O 3.584810 4.391961 3.863907 3.918124 2.271468 18 H 3.291603 2.795625 3.864047 4.158910 2.780079 19 O 3.469229 3.326368 4.332545 3.984924 2.470610 20 O 3.307028 2.742253 4.096177 3.974247 2.850967 6 7 8 9 10 6 H 0.000000 7 C 2.151946 0.000000 8 H 2.944880 1.096361 0.000000 9 C 3.128394 1.504814 2.138120 0.000000 10 H 3.731285 2.173546 2.801248 1.086551 0.000000 11 H 2.743883 2.179055 3.078122 1.364897 1.963372 12 C 4.227359 2.554742 2.647002 1.502635 2.206142 13 H 4.100877 2.791779 2.811707 2.147808 3.089926 14 H 5.007849 3.484466 3.699030 2.149799 2.508076 15 H 4.825141 2.867778 2.561157 2.146759 2.635375 16 O 2.037867 2.450539 3.080213 2.671369 3.620308 17 O 2.443615 2.799097 3.707099 2.457655 3.116472 18 H 2.235073 2.714157 3.151133 3.987841 4.177314 19 O 2.435067 1.421665 2.053597 2.332720 2.357464 20 O 2.654759 2.315196 2.516802 3.614163 3.766570 11 12 13 14 15 11 H 0.000000 12 C 2.266213 0.000000 13 H 2.477175 1.090802 0.000000 14 H 2.595288 1.088198 1.767533 0.000000 15 H 3.230141 1.094468 1.765207 1.766520 0.000000 16 O 1.963198 3.123812 2.613968 3.770065 3.949661 17 O 1.184303 3.169607 3.006378 3.494232 4.168477 18 H 4.218276 5.255486 5.444500 6.117003 5.487921 19 O 2.940124 3.663956 4.121534 4.445308 3.869992 20 O 4.151659 4.788978 5.071164 5.689605 4.856436 16 17 18 19 20 16 O 0.000000 17 O 1.390775 0.000000 18 H 4.099669 4.385681 0.000000 19 O 3.540844 3.570141 1.880491 0.000000 20 O 4.203446 4.543998 0.963386 1.430683 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 0.894528 1.805541 1.054909 2 1 0 1.905317 1.470879 1.279368 3 1 0 0.917999 2.856477 0.772535 4 1 0 0.288786 1.700258 1.955627 5 6 0 0.322935 0.963573 -0.063367 6 1 0 0.887472 1.087758 -0.992094 7 6 0 0.312107 -0.571457 0.251623 8 1 0 0.536948 -0.707199 1.316062 9 6 0 -0.999806 -1.232440 -0.074645 10 1 0 -0.881334 -2.174504 -0.602917 11 1 0 -1.455826 -0.339746 -1.000976 12 6 0 -2.043031 -1.211764 1.006635 13 1 0 -2.227037 -0.192384 1.348474 14 1 0 -2.983032 -1.630855 0.653171 15 1 0 -1.712927 -1.798705 1.869416 16 8 0 -0.994121 1.430355 -0.288433 17 8 0 -1.500414 0.772806 -1.404476 18 1 0 2.754556 -0.132352 -0.847594 19 8 0 1.291576 -1.264786 -0.510655 20 8 0 2.584044 -0.770918 -0.146686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8670918 1.3457193 1.0398990 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.5157001860 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.5033220045 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.015930 0.011760 -0.013318 Ang= 2.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.816671221 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 -0.000351534 -0.000025440 -0.000146991 2 1 0.000157962 0.000151391 0.000221289 3 1 0.000041358 -0.000107682 -0.000040504 4 1 0.000097373 -0.000062765 -0.000049360 5 6 -0.001631267 -0.000280209 0.000091609 6 1 -0.000171177 0.000764694 -0.000545732 7 6 0.000040861 -0.001060335 0.000438208 8 1 0.000361212 -0.000014534 0.000030971 9 6 -0.000069784 0.001637118 -0.000253170 10 1 -0.000198446 0.000549924 -0.000701920 11 1 0.000510735 0.001571913 0.000107699 12 6 -0.000059266 0.000497800 -0.000541879 13 1 -0.000039835 -0.000197270 0.000083811 14 1 0.000072688 -0.000093194 0.000049675 15 1 0.000066963 -0.000090263 -0.000114665 16 8 0.000356559 -0.001098443 -0.002350656 17 8 0.001389757 -0.003126732 0.003908293 18 1 0.001275926 -0.001494705 -0.000829970 19 8 0.003204266 0.002739616 0.000459381 20 8 -0.005054353 -0.000260884 0.000183912 ------------------------------------------------------------------- Cartesian Forces: Max 0.005054353 RMS 0.001254125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005611296 RMS 0.001629130 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.20738 0.00024 0.00225 0.00275 0.00571 Eigenvalues --- 0.00914 0.01074 0.02444 0.03674 0.03790 Eigenvalues --- 0.04376 0.04444 0.04500 0.05526 0.05595 Eigenvalues --- 0.05669 0.06411 0.06623 0.07025 0.09823 Eigenvalues --- 0.11796 0.11903 0.12312 0.13272 0.14152 Eigenvalues --- 0.14553 0.15064 0.16744 0.17402 0.17588 Eigenvalues --- 0.18545 0.20756 0.23724 0.25525 0.25968 Eigenvalues --- 0.27169 0.28577 0.29654 0.30191 0.30866 Eigenvalues --- 0.31697 0.32303 0.32989 0.33048 0.33215 Eigenvalues --- 0.33508 0.33648 0.33901 0.34223 0.40996 Eigenvalues --- 0.49124 0.50059 0.63448 1.17695 Eigenvectors required to have negative eigenvalues: R13 R17 D21 A12 A14 1 -0.92684 0.16488 -0.11492 0.11127 0.09276 A28 A29 D19 A8 D26 1 0.07579 0.07294 -0.06926 -0.06846 -0.05772 RFO step: Lambda0=2.951655589D-05 Lambda=-1.81135623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03166548 RMS(Int)= 0.02657576 Iteration 2 RMS(Cart)= 0.03600552 RMS(Int)= 0.00634311 Iteration 3 RMS(Cart)= 0.00922462 RMS(Int)= 0.00023376 Iteration 4 RMS(Cart)= 0.00025779 RMS(Int)= 0.00000350 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 0.00012 0.00000 0.00043 0.00043 2.05674 R2 2.05690 -0.00009 0.00000 -0.00017 -0.00017 2.05673 R3 2.06084 -0.00009 0.00000 -0.00002 -0.00002 2.06082 R4 2.85728 -0.00006 0.00000 -0.00049 -0.00049 2.85679 R5 2.06721 0.00048 0.00000 -0.00029 -0.00029 2.06692 R6 2.96130 -0.00235 0.00000 0.00137 0.00137 2.96267 R7 2.67460 -0.00327 0.00000 -0.00248 -0.00248 2.67212 R8 2.07182 0.00012 0.00000 0.00108 0.00108 2.07290 R9 2.84369 -0.00038 0.00000 -0.00233 -0.00233 2.84135 R10 2.68656 -0.00075 0.00000 -0.00726 -0.00726 2.67930 R11 2.05328 -0.00011 0.00000 -0.00036 -0.00036 2.05292 R12 2.83957 -0.00042 0.00000 -0.00132 -0.00132 2.83825 R13 2.23801 -0.00147 0.00000 -0.01570 -0.01570 2.22231 R14 2.06132 -0.00015 0.00000 -0.00035 -0.00035 2.06096 R15 2.05640 -0.00005 0.00000 -0.00009 -0.00009 2.05631 R16 2.06824 -0.00001 0.00000 0.00014 0.00014 2.06838 R17 2.62818 -0.00339 0.00000 -0.00906 -0.00906 2.61913 R18 1.82054 -0.00020 0.00000 -0.00207 -0.00207 1.81847 R19 2.70360 -0.00416 0.00000 -0.00635 -0.00635 2.69725 A1 1.90756 -0.00016 0.00000 -0.00272 -0.00272 1.90484 A2 1.89220 -0.00017 0.00000 0.00106 0.00106 1.89326 A3 1.90970 0.00042 0.00000 0.00065 0.00065 1.91035 A4 1.89595 0.00007 0.00000 0.00033 0.00033 1.89628 A5 1.93257 -0.00012 0.00000 -0.00077 -0.00077 1.93180 A6 1.92529 -0.00004 0.00000 0.00144 0.00144 1.92673 A7 1.94938 -0.00101 0.00000 -0.00163 -0.00163 1.94775 A8 1.98168 0.00346 0.00000 -0.00055 -0.00055 1.98113 A9 1.86058 0.00156 0.00000 -0.00070 -0.00070 1.85988 A10 1.86024 -0.00023 0.00000 0.00077 0.00077 1.86101 A11 1.88366 0.00092 0.00000 0.00303 0.00303 1.88669 A12 1.92687 -0.00492 0.00000 -0.00073 -0.00073 1.92614 A13 1.89127 0.00144 0.00000 0.00211 0.00211 1.89338 A14 1.97437 -0.00510 0.00000 -0.00088 -0.00088 1.97349 A15 1.94463 0.00216 0.00000 -0.00287 -0.00287 1.94175 A16 1.91231 0.00190 0.00000 0.00337 0.00337 1.91568 A17 1.89537 -0.00115 0.00000 -0.00375 -0.00375 1.89162 A18 1.84437 0.00083 0.00000 0.00189 0.00188 1.84625 A19 1.97272 -0.00010 0.00000 0.00230 0.00228 1.97501 A20 2.02997 0.00051 0.00000 0.00243 0.00241 2.03238 A21 2.02360 -0.00008 0.00000 0.00207 0.00205 2.02565 A22 1.93422 0.00030 0.00000 0.00133 0.00132 1.93555 A23 1.93980 0.00000 0.00000 -0.00022 -0.00022 1.93957 A24 1.92888 -0.00028 0.00000 -0.00023 -0.00023 1.92866 A25 1.89229 -0.00001 0.00000 0.00025 0.00025 1.89254 A26 1.88074 0.00000 0.00000 -0.00019 -0.00019 1.88055 A27 1.88605 -0.00001 0.00000 -0.00099 -0.00099 1.88506 A28 1.88645 -0.00561 0.00000 0.00021 0.00021 1.88666 A29 1.72849 -0.00164 0.00000 0.00374 0.00374 1.73222 A30 1.89404 0.00102 0.00000 -0.01807 -0.01807 1.87597 A31 1.77584 0.00113 0.00000 -0.00738 -0.00738 1.76847 D1 -1.10676 0.00003 0.00000 0.00604 0.00604 -1.10071 D2 0.99732 0.00148 0.00000 0.00545 0.00545 1.00277 D3 3.12283 -0.00147 0.00000 0.00371 0.00371 3.12654 D4 0.99691 0.00003 0.00000 0.00260 0.00260 0.99951 D5 3.10099 0.00148 0.00000 0.00200 0.00200 3.10300 D6 -1.05668 -0.00147 0.00000 0.00026 0.00026 -1.05642 D7 3.09626 0.00001 0.00000 0.00345 0.00345 3.09971 D8 -1.08285 0.00146 0.00000 0.00286 0.00286 -1.07999 D9 1.04266 -0.00149 0.00000 0.00112 0.00112 1.04378 D10 0.20159 0.00054 0.00000 -0.01831 -0.01831 0.18328 D11 2.32562 0.00063 0.00000 -0.01311 -0.01311 2.31251 D12 -1.88260 -0.00027 0.00000 -0.01331 -0.01331 -1.89591 D13 2.35525 0.00133 0.00000 -0.02017 -0.02018 2.33507 D14 -1.80391 0.00142 0.00000 -0.01498 -0.01498 -1.81889 D15 0.27105 0.00052 0.00000 -0.01518 -0.01518 0.25587 D16 -1.88656 -0.00029 0.00000 -0.01652 -0.01652 -1.90309 D17 0.23746 -0.00019 0.00000 -0.01132 -0.01132 0.22614 D18 2.31243 -0.00109 0.00000 -0.01153 -0.01152 2.30090 D19 3.03395 0.00196 0.00000 0.01292 0.01292 3.04687 D20 0.93745 0.00180 0.00000 0.01361 0.01361 0.95107 D21 -1.08936 0.00422 0.00000 0.01135 0.01135 -1.07801 D22 2.35406 -0.00031 0.00000 0.00003 0.00002 2.35409 D23 -1.52458 0.00003 0.00000 0.00901 0.00901 -1.51557 D24 -1.81696 -0.00054 0.00000 0.00454 0.00454 -1.81242 D25 0.58759 -0.00020 0.00000 0.01352 0.01352 0.60111 D26 0.22201 -0.00050 0.00000 0.00284 0.00284 0.22485 D27 2.62656 -0.00015 0.00000 0.01182 0.01182 2.63838 D28 1.08872 0.00281 0.00000 0.02463 0.02464 1.11336 D29 -0.99304 0.00045 0.00000 0.02616 0.02615 -0.96689 D30 -3.04344 -0.00163 0.00000 0.02308 0.02309 -3.02035 D31 0.94773 -0.00024 0.00000 -0.00545 -0.00546 0.94228 D32 3.05318 -0.00006 0.00000 -0.00439 -0.00439 3.04879 D33 -1.13600 -0.00026 0.00000 -0.00593 -0.00593 -1.14193 D34 -2.95240 0.00011 0.00000 0.00390 0.00390 -2.94850 D35 -0.84696 0.00030 0.00000 0.00496 0.00496 -0.84200 D36 1.24705 0.00010 0.00000 0.00342 0.00342 1.25047 D37 1.07358 -0.00049 0.00000 -0.00104 -0.00104 1.07254 D38 -1.70488 -0.00362 0.00000 -0.44397 -0.44397 -2.14886 Item Value Threshold Converged? Maximum Force 0.005611 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.529260 0.001800 NO RMS Displacement 0.074468 0.001200 NO Predicted change in Energy=-1.074732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013640 1.684127 1.076724 2 1 0 2.018298 1.301967 1.247553 3 1 0 1.070101 2.746810 0.848525 4 1 0 0.434281 1.554188 1.991456 5 6 0 0.373869 0.926239 -0.064187 6 1 0 0.916063 1.077282 -1.002023 7 6 0 0.308996 -0.622264 0.172142 8 1 0 0.578520 -0.826371 1.215672 9 6 0 -1.042997 -1.207956 -0.127574 10 1 0 -0.992292 -2.124698 -0.708253 11 1 0 -1.489727 -0.254241 -0.987946 12 6 0 -2.042605 -1.191285 0.993285 13 1 0 -2.163791 -0.183239 1.391529 14 1 0 -3.014355 -1.547759 0.657573 15 1 0 -1.710348 -1.836124 1.812925 16 8 0 -0.928275 1.455174 -0.219487 17 8 0 -1.500749 0.868651 -1.337170 18 1 0 2.872430 -0.561386 -1.135349 19 8 0 1.221614 -1.309068 -0.667893 20 8 0 2.537508 -0.897856 -0.298318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088378 0.000000 3 H 1.088373 1.773660 0.000000 4 H 1.090539 1.768083 1.770001 0.000000 5 C 1.511748 2.136816 2.152269 2.150265 0.000000 6 H 2.167712 2.515154 2.497114 3.069279 1.093767 7 C 2.575700 2.789424 3.519578 2.839462 1.567775 8 H 2.551713 2.569786 3.625475 2.507930 2.179808 9 C 3.747564 4.190730 4.588913 3.781809 2.562482 10 H 4.660157 4.962949 5.514401 4.780978 3.404326 11 H 3.779812 4.441337 4.351051 3.981087 2.391621 12 C 4.197094 4.771990 5.021801 3.830004 3.382528 13 H 3.698950 4.440319 4.397511 3.182537 3.128860 14 H 5.181266 5.813485 5.929803 4.826428 4.256954 15 H 4.511571 4.906125 5.446489 4.015660 3.936769 16 O 2.345979 3.295144 2.608156 2.598967 1.414025 17 O 3.579670 4.387738 3.861866 3.910761 2.266714 18 H 3.659330 3.143222 4.257734 4.494122 3.098907 19 O 3.470758 3.334838 4.332739 3.986260 2.465711 20 O 3.298417 2.738342 4.092935 3.959691 2.839626 6 7 8 9 10 6 H 0.000000 7 C 2.153056 0.000000 8 H 2.942108 1.096931 0.000000 9 C 3.134468 1.503580 2.139915 0.000000 10 H 3.739090 2.173881 2.802604 1.086360 0.000000 11 H 2.749723 2.171785 3.075859 1.359919 1.955577 12 C 4.228637 2.555013 2.655733 1.501938 2.206729 13 H 4.099208 2.791831 2.822201 2.147998 3.090430 14 H 5.009319 3.483798 3.706835 2.148993 2.507405 15 H 4.828033 2.871128 2.572009 2.146040 2.637275 16 O 2.038811 2.449482 3.087970 2.667184 3.613651 17 O 2.448843 2.788553 3.703169 2.446417 3.100678 18 H 2.555460 2.878269 3.295381 4.094415 4.190755 19 O 2.428924 1.417826 2.048019 2.330372 2.359716 20 O 2.650557 2.294242 2.476875 3.597963 3.759345 11 12 13 14 15 11 H 0.000000 12 C 2.260310 0.000000 13 H 2.474127 1.090614 0.000000 14 H 2.589481 1.088151 1.767502 0.000000 15 H 3.224268 1.094542 1.764996 1.765907 0.000000 16 O 1.956491 3.117097 2.608883 3.760128 3.946514 17 O 1.175995 3.157208 2.998648 3.479804 4.157263 18 H 4.375440 5.393091 5.647267 6.232314 5.596350 19 O 2.926852 3.664494 4.119426 4.444914 3.876680 20 O 4.136236 4.767786 5.046630 5.670915 4.835491 16 17 18 19 20 16 O 0.000000 17 O 1.385983 0.000000 18 H 4.398940 4.605478 0.000000 19 O 3.530457 3.549880 1.871560 0.000000 20 O 4.189823 4.528496 0.962292 1.427326 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 0.849031 1.833369 1.047057 2 1 0 1.866673 1.525049 1.279244 3 1 0 0.851100 2.882937 0.759030 4 1 0 0.240072 1.719241 1.944509 5 6 0 0.305266 0.973805 -0.071356 6 1 0 0.876876 1.105334 -0.994551 7 6 0 0.323706 -0.559924 0.253074 8 1 0 0.560291 -0.687591 1.316552 9 6 0 -0.976571 -1.245014 -0.064234 10 1 0 -0.846063 -2.188078 -0.587470 11 1 0 -1.442810 -0.371159 -0.996102 12 6 0 -2.022247 -1.227717 1.013764 13 1 0 -2.220760 -0.208373 1.346886 14 1 0 -2.955578 -1.662647 0.661909 15 1 0 -1.687024 -1.803252 1.882330 16 8 0 -1.018548 1.410645 -0.308328 17 8 0 -1.506505 0.727357 -1.411037 18 1 0 2.932236 -0.412648 -0.954532 19 8 0 1.310994 -1.234577 -0.508725 20 8 0 2.582794 -0.721665 -0.112864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8719715 1.3468133 1.0438777 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.9828461792 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.9706399334 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.005436 0.001754 -0.007538 Ang= 1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.817455507 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000141544 -0.000065591 0.000118709 2 1 -0.000180458 0.000090631 -0.000187229 3 1 -0.000088274 0.000034249 0.000009256 4 1 -0.000055359 0.000023450 0.000043669 5 6 0.000538210 -0.000047690 -0.000089352 6 1 0.000098776 -0.000185039 0.000321158 7 6 0.000012436 0.000530047 -0.000123490 8 1 -0.000238871 0.000168449 0.000003812 9 6 0.000079961 0.000490064 0.000279377 10 1 -0.000138958 0.000250546 -0.000394123 11 1 -0.000006029 0.000899876 -0.000219274 12 6 0.000028560 -0.000055905 -0.000107178 13 1 -0.000003284 -0.000059846 0.000020144 14 1 0.000002932 -0.000045158 0.000012667 15 1 0.000022704 -0.000035368 -0.000004296 16 8 -0.000007554 0.000245908 0.000192334 17 8 -0.000135906 -0.001761803 0.000283523 18 1 -0.000600424 -0.000136184 0.000095426 19 8 -0.000020345 -0.000454695 -0.000454558 20 8 0.000550339 0.000114061 0.000199424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761803 RMS 0.000338107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001313913 RMS 0.000374249 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20739 0.00131 0.00235 0.00275 0.00700 Eigenvalues --- 0.00997 0.01061 0.02445 0.03674 0.03790 Eigenvalues --- 0.04376 0.04443 0.04501 0.05526 0.05595 Eigenvalues --- 0.05669 0.06412 0.06623 0.07027 0.09825 Eigenvalues --- 0.11796 0.11903 0.12313 0.13272 0.14152 Eigenvalues --- 0.14557 0.15065 0.16749 0.17415 0.17607 Eigenvalues --- 0.18547 0.20757 0.23726 0.25526 0.25970 Eigenvalues --- 0.27171 0.28577 0.29656 0.30194 0.30869 Eigenvalues --- 0.31697 0.32305 0.32989 0.33048 0.33215 Eigenvalues --- 0.33509 0.33648 0.33902 0.34225 0.40998 Eigenvalues --- 0.49127 0.50062 0.63474 1.17858 Eigenvectors required to have negative eigenvalues: R13 R17 D21 A12 A14 1 -0.92685 0.16486 -0.11482 0.11120 0.09270 A28 A29 D19 A8 D26 1 0.07579 0.07295 -0.06908 -0.06846 -0.05735 RFO step: Lambda0=1.502455382D-07 Lambda=-8.68616712D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02900290 RMS(Int)= 0.00025256 Iteration 2 RMS(Cart)= 0.00039228 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 -0.00023 0.00000 -0.00079 -0.00079 2.05595 R2 2.05673 0.00003 0.00000 0.00013 0.00013 2.05686 R3 2.06082 0.00006 0.00000 0.00004 0.00004 2.06086 R4 2.85679 -0.00005 0.00000 0.00021 0.00021 2.85700 R5 2.06692 -0.00025 0.00000 -0.00044 -0.00044 2.06648 R6 2.96267 -0.00082 0.00000 -0.00132 -0.00132 2.96134 R7 2.67212 -0.00012 0.00000 0.00083 0.00083 2.67295 R8 2.07290 -0.00009 0.00000 -0.00061 -0.00061 2.07229 R9 2.84135 -0.00016 0.00000 0.00104 0.00104 2.84239 R10 2.67930 0.00028 0.00000 0.00159 0.00159 2.68089 R11 2.05292 -0.00001 0.00000 0.00030 0.00030 2.05322 R12 2.83825 -0.00010 0.00000 -0.00045 -0.00045 2.83780 R13 2.22231 -0.00093 0.00000 -0.00061 -0.00061 2.22170 R14 2.06096 -0.00005 0.00000 0.00003 0.00003 2.06099 R15 2.05631 0.00001 0.00000 0.00005 0.00005 2.05635 R16 2.06838 0.00002 0.00000 0.00004 0.00004 2.06842 R17 2.61913 0.00037 0.00000 0.00008 0.00008 2.61921 R18 1.81847 -0.00034 0.00000 -0.00059 -0.00059 1.81788 R19 2.69725 0.00002 0.00000 0.00120 0.00120 2.69845 A1 1.90484 0.00006 0.00000 0.00062 0.00061 1.90545 A2 1.89326 0.00010 0.00000 0.00105 0.00105 1.89431 A3 1.91035 -0.00013 0.00000 -0.00005 -0.00005 1.91030 A4 1.89628 -0.00002 0.00000 -0.00044 -0.00044 1.89584 A5 1.93180 -0.00003 0.00000 -0.00133 -0.00133 1.93047 A6 1.92673 0.00003 0.00000 0.00021 0.00021 1.92695 A7 1.94775 -0.00028 0.00000 -0.00012 -0.00012 1.94763 A8 1.98113 0.00111 0.00000 0.00096 0.00095 1.98208 A9 1.85988 0.00029 0.00000 -0.00246 -0.00246 1.85742 A10 1.86101 -0.00027 0.00000 0.00105 0.00105 1.86207 A11 1.88669 0.00042 0.00000 0.00292 0.00292 1.88961 A12 1.92614 -0.00131 0.00000 -0.00225 -0.00225 1.92389 A13 1.89338 0.00028 0.00000 -0.00125 -0.00125 1.89213 A14 1.97349 -0.00098 0.00000 0.00178 0.00178 1.97528 A15 1.94175 0.00043 0.00000 0.00186 0.00187 1.94362 A16 1.91568 0.00030 0.00000 -0.00018 -0.00018 1.91550 A17 1.89162 -0.00008 0.00000 0.00180 0.00180 1.89342 A18 1.84625 0.00007 0.00000 -0.00400 -0.00400 1.84226 A19 1.97501 0.00003 0.00000 -0.00130 -0.00130 1.97370 A20 2.03238 0.00016 0.00000 0.00251 0.00251 2.03489 A21 2.02565 -0.00011 0.00000 -0.00049 -0.00049 2.02515 A22 1.93555 0.00007 0.00000 0.00045 0.00045 1.93600 A23 1.93957 0.00000 0.00000 0.00048 0.00048 1.94005 A24 1.92866 -0.00007 0.00000 -0.00049 -0.00049 1.92816 A25 1.89254 0.00000 0.00000 0.00004 0.00004 1.89258 A26 1.88055 0.00000 0.00000 -0.00029 -0.00029 1.88026 A27 1.88506 -0.00001 0.00000 -0.00021 -0.00021 1.88485 A28 1.88666 -0.00091 0.00000 0.00149 0.00149 1.88814 A29 1.73222 -0.00012 0.00000 0.00000 0.00000 1.73222 A30 1.87597 -0.00010 0.00000 0.00252 0.00252 1.87849 A31 1.76847 -0.00093 0.00000 -0.00384 -0.00384 1.76463 D1 -1.10071 0.00016 0.00000 0.01136 0.01136 -1.08935 D2 1.00277 0.00040 0.00000 0.01333 0.01333 1.01610 D3 3.12654 -0.00036 0.00000 0.00939 0.00939 3.13593 D4 0.99951 0.00013 0.00000 0.01125 0.01125 1.01076 D5 3.10300 0.00037 0.00000 0.01322 0.01322 3.11622 D6 -1.05642 -0.00039 0.00000 0.00928 0.00928 -1.04714 D7 3.09971 0.00010 0.00000 0.00997 0.00997 3.10968 D8 -1.07999 0.00034 0.00000 0.01194 0.01194 -1.06805 D9 1.04378 -0.00042 0.00000 0.00801 0.00801 1.05179 D10 0.18328 0.00013 0.00000 0.02108 0.02108 0.20437 D11 2.31251 0.00007 0.00000 0.02114 0.02114 2.33365 D12 -1.89591 -0.00020 0.00000 0.01854 0.01854 -1.87738 D13 2.33507 0.00030 0.00000 0.02230 0.02230 2.35737 D14 -1.81889 0.00023 0.00000 0.02236 0.02236 -1.79653 D15 0.25587 -0.00004 0.00000 0.01976 0.01976 0.27563 D16 -1.90309 -0.00005 0.00000 0.02519 0.02519 -1.87790 D17 0.22614 -0.00012 0.00000 0.02525 0.02525 0.25139 D18 2.30090 -0.00039 0.00000 0.02264 0.02264 2.32354 D19 3.04687 0.00040 0.00000 -0.00069 -0.00070 3.04617 D20 0.95107 0.00035 0.00000 -0.00076 -0.00076 0.95031 D21 -1.07801 0.00116 0.00000 -0.00246 -0.00246 -1.08047 D22 2.35409 -0.00024 0.00000 -0.04804 -0.04804 2.30605 D23 -1.51557 -0.00019 0.00000 -0.04743 -0.04743 -1.56300 D24 -1.81242 -0.00034 0.00000 -0.04856 -0.04856 -1.86098 D25 0.60111 -0.00028 0.00000 -0.04795 -0.04795 0.55316 D26 0.22485 -0.00024 0.00000 -0.04871 -0.04870 0.17615 D27 2.63838 -0.00018 0.00000 -0.04810 -0.04810 2.59028 D28 1.11336 0.00043 0.00000 -0.00863 -0.00862 1.10474 D29 -0.96689 -0.00012 0.00000 -0.00934 -0.00935 -0.97624 D30 -3.02035 -0.00047 0.00000 -0.00793 -0.00793 -3.02829 D31 0.94228 -0.00008 0.00000 0.00158 0.00158 0.94386 D32 3.04879 -0.00002 0.00000 0.00226 0.00226 3.05104 D33 -1.14193 -0.00008 0.00000 0.00198 0.00198 -1.13995 D34 -2.94850 0.00004 0.00000 0.00192 0.00192 -2.94659 D35 -0.84200 0.00010 0.00000 0.00260 0.00260 -0.83940 D36 1.25047 0.00004 0.00000 0.00232 0.00232 1.25279 D37 1.07254 0.00005 0.00000 -0.00255 -0.00255 1.06999 D38 -2.14886 0.00019 0.00000 0.02094 0.02094 -2.12791 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.096793 0.001800 NO RMS Displacement 0.029066 0.001200 NO Predicted change in Energy=-4.423234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032987 1.696280 1.058616 2 1 0 2.039526 1.315586 1.218638 3 1 0 1.085459 2.757610 0.822957 4 1 0 0.464616 1.572024 1.981024 5 6 0 0.379276 0.932200 -0.070350 6 1 0 0.916142 1.069582 -1.013066 7 6 0 0.300513 -0.612466 0.181701 8 1 0 0.553084 -0.805460 1.231231 9 6 0 -1.050321 -1.195210 -0.131450 10 1 0 -0.996086 -2.092852 -0.741219 11 1 0 -1.502268 -0.239119 -0.969525 12 6 0 -2.048226 -1.219866 0.990458 13 1 0 -2.175814 -0.225614 1.420181 14 1 0 -3.018117 -1.572836 0.645712 15 1 0 -1.709877 -1.887344 1.789243 16 8 0 -0.920362 1.470644 -0.217742 17 8 0 -1.509594 0.881406 -1.325297 18 1 0 2.866379 -0.569023 -1.105413 19 8 0 1.218386 -1.317389 -0.638788 20 8 0 2.534481 -0.905963 -0.267725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087960 0.000000 3 H 1.088443 1.773764 0.000000 4 H 1.090561 1.768428 1.769796 0.000000 5 C 1.511860 2.136564 2.151467 2.150534 0.000000 6 H 2.167550 2.510580 2.499818 3.069349 1.093532 7 C 2.576006 2.795852 3.519199 2.834871 1.567076 8 H 2.553196 2.590078 3.625683 2.494484 2.178023 9 C 3.757279 4.204044 4.593173 3.796731 2.563856 10 H 4.659835 4.967235 5.505129 4.793284 3.390077 11 H 3.779767 4.444037 4.346228 3.981785 2.391800 12 C 4.242926 4.815630 5.066394 3.884616 3.413131 13 H 3.757766 4.492772 4.460067 3.243134 3.176586 14 H 5.221978 5.852433 5.968543 4.878794 4.281381 15 H 4.571596 4.964109 5.506652 4.090530 3.971458 16 O 2.344264 3.293655 2.600510 2.600580 1.414462 17 O 3.579355 4.388208 3.856091 3.912316 2.268326 18 H 3.629869 3.104295 4.237543 4.458547 3.083943 19 O 3.463778 3.325185 4.331279 3.972442 2.467363 20 O 3.284104 2.718369 4.087911 3.934671 2.839491 6 7 8 9 10 6 H 0.000000 7 C 2.153079 0.000000 8 H 2.946941 1.096609 0.000000 9 C 3.126261 1.504130 2.140026 0.000000 10 H 3.705604 2.173589 2.819195 1.086517 0.000000 11 H 2.750145 2.171342 3.064072 1.349347 1.935115 12 C 4.247723 2.557263 2.645092 1.501699 2.206311 13 H 4.142271 2.795654 2.796213 2.148117 3.090305 14 H 5.021185 3.485817 3.699347 2.149140 2.506512 15 H 4.846888 2.872486 2.569600 2.145490 2.637228 16 O 2.041111 2.447333 3.074283 2.670415 3.602536 17 O 2.452976 2.789118 3.692694 2.438962 3.074255 18 H 2.548917 2.870927 3.296535 4.084269 4.168132 19 O 2.434967 1.418665 2.049797 2.327950 2.348557 20 O 2.660326 2.297551 2.486545 3.599034 3.754705 11 12 13 14 15 11 H 0.000000 12 C 2.258643 0.000000 13 H 2.482849 1.090631 0.000000 14 H 2.585651 1.088175 1.767564 0.000000 15 H 3.220334 1.094562 1.764838 1.765806 0.000000 16 O 1.956293 3.157637 2.671375 3.795906 3.990917 17 O 1.175671 3.173040 3.034302 3.490532 4.172104 18 H 4.383193 5.382343 5.649802 6.221042 5.573072 19 O 2.945168 3.651672 4.117271 4.434315 3.846415 20 O 4.151211 4.762642 5.049632 5.666607 4.817552 16 17 18 19 20 16 O 0.000000 17 O 1.386028 0.000000 18 H 4.391765 4.615326 0.000000 19 O 3.539018 3.570416 1.869137 0.000000 20 O 4.193650 4.546173 0.961981 1.427959 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 0.903341 1.814606 1.045318 2 1 0 1.920903 1.489983 1.252304 3 1 0 0.913428 2.866767 0.766818 4 1 0 0.311423 1.700558 1.954136 5 6 0 0.323888 0.974447 -0.070069 6 1 0 0.884402 1.099241 -1.000694 7 6 0 0.309809 -0.560691 0.244385 8 1 0 0.536535 -0.698367 1.308431 9 6 0 -1.001005 -1.220497 -0.085507 10 1 0 -0.884466 -2.138509 -0.654885 11 1 0 -1.469721 -0.322318 -0.976753 12 6 0 -2.033006 -1.247855 1.005054 13 1 0 -2.221409 -0.244305 1.388288 14 1 0 -2.973304 -1.661163 0.645690 15 1 0 -1.690019 -1.865104 1.841373 16 8 0 -0.994143 1.442806 -0.280160 17 8 0 -1.518174 0.781135 -1.379549 18 1 0 2.911726 -0.445280 -0.963474 19 8 0 1.286401 -1.253069 -0.516857 20 8 0 2.568708 -0.763567 -0.122975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8626113 1.3511950 1.0360106 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.5900442130 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.5778650730 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.007114 -0.003380 0.007671 Ang= -1.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 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) = -497.817486724 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 0.000019180 -0.000006250 -0.000016092 2 1 0.000006549 -0.000022073 -0.000021946 3 1 0.000001242 -0.000000333 0.000000004 4 1 -0.000006974 0.000000762 -0.000004211 5 6 -0.000049267 0.000042084 0.000090469 6 1 -0.000025490 -0.000027338 -0.000005148 7 6 0.000121599 -0.000094369 -0.000133320 8 1 -0.000049685 0.000031637 -0.000001551 9 6 -0.000037880 -0.000245043 0.000165273 10 1 0.000036811 -0.000041639 0.000048532 11 1 -0.000019081 -0.000107534 -0.000077792 12 6 0.000030921 -0.000006388 0.000008402 13 1 -0.000004202 0.000033449 0.000012553 14 1 -0.000008392 0.000031169 0.000002864 15 1 -0.000008052 0.000022449 -0.000002865 16 8 -0.000110135 -0.000094605 -0.000009806 17 8 0.000053196 0.000463141 -0.000082134 18 1 -0.000000917 0.000019069 0.000000588 19 8 0.000161783 -0.000002866 0.000072891 20 8 -0.000111206 0.000004677 -0.000046711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463141 RMS 0.000088354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586746 RMS 0.000154597 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20734 0.00097 0.00220 0.00276 0.00687 Eigenvalues --- 0.00992 0.01168 0.02447 0.03675 0.03790 Eigenvalues --- 0.04379 0.04451 0.04501 0.05526 0.05596 Eigenvalues --- 0.05669 0.06416 0.06624 0.07031 0.09829 Eigenvalues --- 0.11796 0.11903 0.12313 0.13272 0.14153 Eigenvalues --- 0.14558 0.15066 0.16751 0.17414 0.17606 Eigenvalues --- 0.18548 0.20757 0.23726 0.25525 0.25976 Eigenvalues --- 0.27171 0.28577 0.29655 0.30192 0.30869 Eigenvalues --- 0.31698 0.32304 0.32989 0.33048 0.33215 Eigenvalues --- 0.33509 0.33648 0.33902 0.34224 0.40997 Eigenvalues --- 0.49127 0.50084 0.63489 1.18038 Eigenvectors required to have negative eigenvalues: R13 R17 D21 A12 A14 1 0.92696 -0.16483 0.11478 -0.11092 -0.09292 A28 A29 D19 A8 D26 1 -0.07593 -0.07295 0.06866 0.06837 0.06085 RFO step: Lambda0=4.017522636D-07 Lambda=-6.35089346D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399437 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000939 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 2.05595 0.00001 0.00000 -0.00002 -0.00002 2.05593 R2 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R3 2.06086 0.00000 0.00000 0.00001 0.00001 2.06088 R4 2.85700 -0.00004 0.00000 -0.00019 -0.00019 2.85681 R5 2.06648 -0.00001 0.00000 -0.00004 -0.00004 2.06644 R6 2.96134 0.00026 0.00000 0.00029 0.00029 2.96163 R7 2.67295 0.00019 0.00000 -0.00005 -0.00005 2.67290 R8 2.07229 -0.00002 0.00000 0.00007 0.00007 2.07237 R9 2.84239 0.00002 0.00000 0.00005 0.00005 2.84245 R10 2.68089 0.00001 0.00000 -0.00036 -0.00036 2.68053 R11 2.05322 0.00001 0.00000 0.00000 0.00000 2.05321 R12 2.83780 0.00001 0.00000 0.00003 0.00003 2.83783 R13 2.22170 0.00008 0.00000 0.00193 0.00193 2.22363 R14 2.06099 0.00004 0.00000 0.00008 0.00008 2.06108 R15 2.05635 0.00000 0.00000 -0.00001 -0.00001 2.05635 R16 2.06842 -0.00002 0.00000 -0.00007 -0.00007 2.06835 R17 2.61921 -0.00004 0.00000 -0.00041 -0.00041 2.61880 R18 1.81788 0.00001 0.00000 0.00003 0.00003 1.81791 R19 2.69845 -0.00011 0.00000 -0.00052 -0.00052 2.69793 A1 1.90545 0.00001 0.00000 0.00012 0.00012 1.90557 A2 1.89431 0.00002 0.00000 0.00004 0.00004 1.89435 A3 1.91030 -0.00004 0.00000 -0.00025 -0.00025 1.91005 A4 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A5 1.93047 0.00001 0.00000 0.00000 0.00000 1.93047 A6 1.92695 0.00000 0.00000 0.00009 0.00009 1.92703 A7 1.94763 0.00010 0.00000 0.00017 0.00017 1.94780 A8 1.98208 -0.00046 0.00000 0.00008 0.00008 1.98217 A9 1.85742 -0.00011 0.00000 0.00074 0.00074 1.85816 A10 1.86207 0.00010 0.00000 -0.00021 -0.00021 1.86186 A11 1.88961 -0.00015 0.00000 -0.00060 -0.00060 1.88901 A12 1.92389 0.00054 0.00000 -0.00024 -0.00024 1.92365 A13 1.89213 -0.00018 0.00000 -0.00081 -0.00081 1.89132 A14 1.97528 0.00042 0.00000 -0.00076 -0.00076 1.97452 A15 1.94362 -0.00013 0.00000 0.00068 0.00068 1.94430 A16 1.91550 -0.00018 0.00000 -0.00071 -0.00071 1.91479 A17 1.89342 0.00008 0.00000 0.00062 0.00062 1.89404 A18 1.84226 -0.00002 0.00000 0.00106 0.00106 1.84332 A19 1.97370 0.00001 0.00000 0.00031 0.00031 1.97401 A20 2.03489 -0.00010 0.00000 -0.00087 -0.00087 2.03402 A21 2.02515 0.00007 0.00000 0.00052 0.00052 2.02568 A22 1.93600 -0.00001 0.00000 -0.00028 -0.00028 1.93571 A23 1.94005 0.00001 0.00000 0.00012 0.00012 1.94018 A24 1.92816 0.00002 0.00000 0.00018 0.00018 1.92834 A25 1.89258 -0.00001 0.00000 -0.00019 -0.00019 1.89239 A26 1.88026 -0.00001 0.00000 -0.00001 -0.00001 1.88024 A27 1.88485 0.00001 0.00000 0.00019 0.00019 1.88504 A28 1.88814 0.00047 0.00000 -0.00050 -0.00050 1.88765 A29 1.73222 0.00023 0.00000 -0.00021 -0.00021 1.73201 A30 1.87849 -0.00008 0.00000 0.00024 0.00024 1.87873 A31 1.76463 0.00001 0.00000 0.00021 0.00021 1.76484 D1 -1.08935 -0.00003 0.00000 0.00084 0.00084 -1.08851 D2 1.01610 -0.00014 0.00000 0.00076 0.00076 1.01686 D3 3.13593 0.00017 0.00000 0.00102 0.00102 3.13695 D4 1.01076 -0.00003 0.00000 0.00083 0.00083 1.01159 D5 3.11622 -0.00015 0.00000 0.00074 0.00074 3.11696 D6 -1.04714 0.00017 0.00000 0.00101 0.00101 -1.04613 D7 3.10968 -0.00002 0.00000 0.00089 0.00089 3.11057 D8 -1.06805 -0.00014 0.00000 0.00080 0.00080 -1.06724 D9 1.05179 0.00017 0.00000 0.00107 0.00107 1.05285 D10 0.20437 -0.00002 0.00000 0.00250 0.00250 0.20687 D11 2.33365 -0.00011 0.00000 0.00052 0.00052 2.33417 D12 -1.87738 0.00006 0.00000 0.00184 0.00184 -1.87553 D13 2.35737 -0.00011 0.00000 0.00262 0.00262 2.35999 D14 -1.79653 -0.00020 0.00000 0.00064 0.00064 -1.79588 D15 0.27563 -0.00002 0.00000 0.00196 0.00196 0.27759 D16 -1.87790 0.00004 0.00000 0.00167 0.00167 -1.87623 D17 0.25139 -0.00004 0.00000 -0.00031 -0.00031 0.25108 D18 2.32354 0.00013 0.00000 0.00101 0.00101 2.32455 D19 3.04617 -0.00028 0.00000 -0.00352 -0.00352 3.04265 D20 0.95031 -0.00026 0.00000 -0.00382 -0.00382 0.94649 D21 -1.08047 -0.00059 0.00000 -0.00309 -0.00309 -1.08356 D22 2.30605 0.00009 0.00000 0.00618 0.00617 2.31222 D23 -1.56300 0.00011 0.00000 0.00636 0.00636 -1.55664 D24 -1.86098 0.00002 0.00000 0.00411 0.00411 -1.85687 D25 0.55316 0.00003 0.00000 0.00429 0.00430 0.55746 D26 0.17615 0.00002 0.00000 0.00506 0.00506 0.18121 D27 2.59028 0.00003 0.00000 0.00525 0.00525 2.59553 D28 1.10474 -0.00027 0.00000 -0.00374 -0.00374 1.10100 D29 -0.97624 -0.00002 0.00000 -0.00354 -0.00354 -0.97978 D30 -3.02829 0.00016 0.00000 -0.00358 -0.00358 -3.03187 D31 0.94386 0.00001 0.00000 -0.00168 -0.00168 0.94217 D32 3.05104 -0.00001 0.00000 -0.00204 -0.00204 3.04901 D33 -1.13995 0.00001 0.00000 -0.00160 -0.00160 -1.14155 D34 -2.94659 -0.00001 0.00000 -0.00161 -0.00161 -2.94819 D35 -0.83940 -0.00003 0.00000 -0.00196 -0.00196 -0.84136 D36 1.25279 0.00000 0.00000 -0.00152 -0.00152 1.25127 D37 1.06999 -0.00006 0.00000 -0.00010 -0.00010 1.06989 D38 -2.12791 0.00003 0.00000 0.00226 0.00226 -2.12565 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.011407 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-2.974569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032408 1.694248 1.059863 2 1 0 2.039850 1.314958 1.217463 3 1 0 1.082602 2.755981 0.825534 4 1 0 0.465912 1.567759 1.983130 5 6 0 0.378184 0.930562 -0.068939 6 1 0 0.913558 1.069366 -1.012273 7 6 0 0.301568 -0.614618 0.181563 8 1 0 0.553353 -0.807353 1.231370 9 6 0 -1.049177 -1.197718 -0.131440 10 1 0 -0.994885 -2.098013 -0.737274 11 1 0 -1.499481 -0.241929 -0.973131 12 6 0 -2.048247 -1.216073 0.989571 13 1 0 -2.173796 -0.219842 1.415403 14 1 0 -3.018736 -1.567732 0.645183 15 1 0 -1.712328 -1.881308 1.791200 16 8 0 -0.922342 1.467130 -0.215093 17 8 0 -1.509089 0.880808 -1.325239 18 1 0 2.864719 -0.563805 -1.108652 19 8 0 1.220481 -1.318108 -0.638661 20 8 0 2.535628 -0.902120 -0.270395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087951 0.000000 3 H 1.088442 1.773831 0.000000 4 H 1.090568 1.768456 1.769804 0.000000 5 C 1.511760 2.136288 2.151381 2.150513 0.000000 6 H 2.167568 2.510094 2.500156 3.069401 1.093513 7 C 2.576121 2.796065 3.519325 2.834682 1.567227 8 H 2.552825 2.591153 3.625211 2.492778 2.177576 9 C 3.757082 4.204185 4.592605 3.796678 2.563366 10 H 4.660564 4.967795 5.506322 4.792954 3.391793 11 H 3.780516 4.444037 4.346241 3.984622 2.391218 12 C 4.238554 4.813584 5.060270 3.880448 3.408233 13 H 3.750986 4.488832 4.450573 3.238193 3.168487 14 H 5.217685 5.850359 5.962214 4.874852 4.276741 15 H 4.566512 4.962272 5.499873 4.083826 3.966986 16 O 2.344812 3.293927 2.600739 2.601838 1.414438 17 O 3.579050 4.387344 3.854732 3.913800 2.267722 18 H 3.627481 3.101769 4.235327 4.456114 3.081718 19 O 3.463328 3.324094 4.331406 3.971321 2.467906 20 O 3.281826 2.715687 4.085835 3.932226 2.837934 6 7 8 9 10 6 H 0.000000 7 C 2.153039 0.000000 8 H 2.947161 1.096649 0.000000 9 C 3.125359 1.504157 2.139565 0.000000 10 H 3.708109 2.173825 2.817517 1.086515 0.000000 11 H 2.746594 2.171633 3.064907 1.350833 1.937859 12 C 4.242982 2.556610 2.644587 1.501713 2.206668 13 H 4.133694 2.793857 2.795779 2.147960 3.090530 14 H 5.016411 3.485368 3.698866 2.149236 2.507660 15 H 4.843678 2.872493 2.569066 2.145603 2.637209 16 O 2.040647 2.447236 3.072980 2.669176 3.603912 17 O 2.450044 2.790202 3.693210 2.440685 3.079527 18 H 2.546285 2.870014 3.298096 4.083549 4.169923 19 O 2.435943 1.418474 2.050109 2.328759 2.350707 20 O 2.658619 2.297379 2.488713 3.599655 3.756682 11 12 13 14 15 11 H 0.000000 12 C 2.258827 0.000000 13 H 2.481992 1.090675 0.000000 14 H 2.585504 1.088172 1.767475 0.000000 15 H 3.220931 1.094526 1.764836 1.765896 0.000000 16 O 1.956678 3.149358 2.659047 3.787523 3.982629 17 O 1.176694 3.169534 3.027273 3.486681 4.169267 18 H 4.378152 5.381935 5.645866 6.220840 5.576228 19 O 2.944185 3.653236 4.116611 4.436387 3.850038 20 O 4.148710 4.764240 5.048376 5.668534 4.822252 16 17 18 19 20 16 O 0.000000 17 O 1.385809 0.000000 18 H 4.389188 4.611292 0.000000 19 O 3.539583 3.571718 1.869059 0.000000 20 O 4.192131 4.544366 0.961995 1.427682 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 0.900672 1.815520 1.043750 2 1 0 1.919260 1.493348 1.249471 3 1 0 0.907828 2.867533 0.764601 4 1 0 0.310246 1.700581 1.953435 5 6 0 0.321950 0.973313 -0.070336 6 1 0 0.881390 1.098157 -1.001578 7 6 0 0.311009 -0.561738 0.245415 8 1 0 0.536395 -0.697105 1.310082 9 6 0 -0.999033 -1.223426 -0.083900 10 1 0 -0.881442 -2.144856 -0.647508 11 1 0 -1.466089 -0.327566 -0.980584 12 6 0 -2.033096 -1.243375 1.004887 13 1 0 -2.220379 -0.237363 1.382294 14 1 0 -2.973555 -1.656712 0.645991 15 1 0 -1.692790 -1.856631 1.845183 16 8 0 -0.997131 1.438480 -0.280760 17 8 0 -1.517604 0.777377 -1.381905 18 1 0 2.910601 -0.439537 -0.964613 19 8 0 1.289513 -1.253289 -0.513766 20 8 0 2.570162 -0.757768 -0.123029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8655350 1.3506450 1.0366262 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.6676215796 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.6554343638 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000752 0.000207 -0.000566 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 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) = -497.817489456 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 -0.000013886 0.000002842 0.000002933 2 1 0.000003200 -0.000015131 -0.000001823 3 1 0.000007178 -0.000000851 -0.000002367 4 1 -0.000003095 0.000004057 -0.000001762 5 6 0.000008489 -0.000015358 -0.000021256 6 1 0.000009073 0.000004505 0.000012485 7 6 -0.000043853 0.000037926 0.000057596 8 1 0.000030010 -0.000022606 -0.000008846 9 6 0.000019544 0.000012403 -0.000063143 10 1 -0.000000849 -0.000014610 0.000023932 11 1 -0.000010638 -0.000050935 0.000055472 12 6 -0.000007738 0.000007752 0.000000647 13 1 0.000003198 -0.000006590 -0.000003953 14 1 0.000001626 -0.000002125 -0.000001094 15 1 -0.000000378 -0.000001602 -0.000000285 16 8 0.000012599 0.000023950 -0.000017090 17 8 -0.000000768 0.000025685 -0.000013483 18 1 -0.000009809 0.000005094 0.000005964 19 8 -0.000022716 -0.000001376 -0.000035368 20 8 0.000018815 0.000006971 0.000011441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063143 RMS 0.000020554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078808 RMS 0.000021017 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20786 0.00111 0.00231 0.00276 0.00688 Eigenvalues --- 0.00978 0.01170 0.02449 0.03673 0.03793 Eigenvalues --- 0.04389 0.04485 0.04558 0.05526 0.05599 Eigenvalues --- 0.05669 0.06415 0.06628 0.07052 0.09843 Eigenvalues --- 0.11814 0.11908 0.12314 0.13272 0.14166 Eigenvalues --- 0.14559 0.15079 0.16749 0.17414 0.17613 Eigenvalues --- 0.18558 0.20773 0.23726 0.25539 0.26000 Eigenvalues --- 0.27172 0.28580 0.29655 0.30206 0.30868 Eigenvalues --- 0.31699 0.32304 0.32989 0.33048 0.33215 Eigenvalues --- 0.33509 0.33648 0.33902 0.34225 0.41009 Eigenvalues --- 0.49127 0.50190 0.63490 1.18089 Eigenvectors required to have negative eigenvalues: R13 R17 A12 D21 A14 1 -0.92728 0.16477 0.11162 -0.11072 0.09382 A28 A29 A8 D26 D19 1 0.07677 0.07335 -0.06893 -0.06677 -0.06380 RFO step: Lambda0=3.623736225D-08 Lambda=-6.40696891D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356557 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05593 0.00001 0.00000 0.00006 0.00006 2.05599 R2 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.85681 -0.00001 0.00000 -0.00002 -0.00002 2.85679 R5 2.06644 -0.00001 0.00000 -0.00004 -0.00004 2.06639 R6 2.96163 -0.00002 0.00000 -0.00012 -0.00012 2.96151 R7 2.67290 0.00000 0.00000 0.00001 0.00001 2.67291 R8 2.07237 0.00000 0.00000 0.00002 0.00002 2.07238 R9 2.84245 0.00000 0.00000 -0.00022 -0.00022 2.84222 R10 2.68053 0.00000 0.00000 0.00016 0.00016 2.68069 R11 2.05321 0.00000 0.00000 -0.00003 -0.00003 2.05318 R12 2.83783 0.00000 0.00000 0.00002 0.00002 2.83784 R13 2.22363 0.00007 0.00000 -0.00070 -0.00070 2.22293 R14 2.06108 -0.00001 0.00000 -0.00006 -0.00006 2.06101 R15 2.05635 0.00000 0.00000 0.00001 0.00001 2.05635 R16 2.06835 0.00000 0.00000 0.00003 0.00003 2.06838 R17 2.61880 -0.00002 0.00000 0.00017 0.00017 2.61897 R18 1.81791 -0.00001 0.00000 -0.00002 -0.00002 1.81789 R19 2.69793 0.00002 0.00000 0.00005 0.00005 2.69798 A1 1.90557 0.00001 0.00000 -0.00008 -0.00008 1.90549 A2 1.89435 0.00001 0.00000 0.00006 0.00006 1.89441 A3 1.91005 -0.00002 0.00000 -0.00022 -0.00022 1.90983 A4 1.89584 0.00000 0.00000 0.00004 0.00004 1.89589 A5 1.93047 0.00000 0.00000 0.00017 0.00017 1.93064 A6 1.92703 0.00000 0.00000 0.00003 0.00003 1.92706 A7 1.94780 0.00000 0.00000 -0.00019 -0.00019 1.94761 A8 1.98217 0.00003 0.00000 -0.00014 -0.00014 1.98203 A9 1.85816 -0.00001 0.00000 0.00005 0.00005 1.85821 A10 1.86186 -0.00002 0.00000 -0.00021 -0.00021 1.86165 A11 1.88901 0.00001 0.00000 0.00003 0.00003 1.88904 A12 1.92365 0.00000 0.00000 0.00048 0.00048 1.92414 A13 1.89132 0.00002 0.00000 0.00052 0.00052 1.89184 A14 1.97452 0.00002 0.00000 0.00029 0.00029 1.97481 A15 1.94430 -0.00003 0.00000 -0.00055 -0.00055 1.94375 A16 1.91479 0.00001 0.00000 0.00019 0.00019 1.91498 A17 1.89404 0.00000 0.00000 -0.00044 -0.00044 1.89360 A18 1.84332 -0.00001 0.00000 -0.00005 -0.00005 1.84327 A19 1.97401 0.00000 0.00000 0.00007 0.00007 1.97408 A20 2.03402 0.00002 0.00000 0.00007 0.00007 2.03409 A21 2.02568 -0.00001 0.00000 -0.00022 -0.00022 2.02545 A22 1.93571 0.00000 0.00000 0.00013 0.00013 1.93584 A23 1.94018 0.00000 0.00000 -0.00011 -0.00011 1.94007 A24 1.92834 0.00000 0.00000 -0.00003 -0.00003 1.92831 A25 1.89239 0.00000 0.00000 0.00005 0.00005 1.89245 A26 1.88024 0.00000 0.00000 0.00006 0.00006 1.88031 A27 1.88504 0.00000 0.00000 -0.00010 -0.00010 1.88493 A28 1.88765 -0.00002 0.00000 0.00005 0.00005 1.88769 A29 1.73201 -0.00006 0.00000 0.00006 0.00006 1.73208 A30 1.87873 -0.00004 0.00000 -0.00040 -0.00040 1.87834 A31 1.76484 -0.00001 0.00000 0.00000 0.00000 1.76484 D1 -1.08851 0.00000 0.00000 -0.00113 -0.00113 -1.08964 D2 1.01686 -0.00001 0.00000 -0.00164 -0.00164 1.01521 D3 3.13695 -0.00001 0.00000 -0.00109 -0.00109 3.13586 D4 1.01159 0.00000 0.00000 -0.00126 -0.00126 1.01033 D5 3.11696 -0.00001 0.00000 -0.00177 -0.00177 3.11518 D6 -1.04613 -0.00001 0.00000 -0.00122 -0.00122 -1.04735 D7 3.11057 0.00001 0.00000 -0.00108 -0.00108 3.10949 D8 -1.06724 -0.00001 0.00000 -0.00159 -0.00159 -1.06884 D9 1.05285 -0.00001 0.00000 -0.00104 -0.00104 1.05181 D10 0.20687 -0.00001 0.00000 -0.00484 -0.00484 0.20202 D11 2.33417 0.00003 0.00000 -0.00404 -0.00404 2.33013 D12 -1.87553 0.00000 0.00000 -0.00429 -0.00429 -1.87982 D13 2.35999 -0.00001 0.00000 -0.00532 -0.00532 2.35467 D14 -1.79588 0.00003 0.00000 -0.00452 -0.00452 -1.80041 D15 0.27759 0.00000 0.00000 -0.00477 -0.00477 0.27282 D16 -1.87623 -0.00001 0.00000 -0.00515 -0.00515 -1.88139 D17 0.25108 0.00003 0.00000 -0.00435 -0.00435 0.24672 D18 2.32455 0.00000 0.00000 -0.00461 -0.00461 2.31995 D19 3.04265 0.00006 0.00000 0.00237 0.00237 3.04502 D20 0.94649 0.00006 0.00000 0.00256 0.00256 0.94905 D21 -1.08356 0.00008 0.00000 0.00253 0.00253 -1.08104 D22 2.31222 -0.00001 0.00000 0.00404 0.00404 2.31626 D23 -1.55664 -0.00002 0.00000 0.00384 0.00384 -1.55280 D24 -1.85687 0.00003 0.00000 0.00503 0.00503 -1.85183 D25 0.55746 0.00002 0.00000 0.00484 0.00484 0.56229 D26 0.18121 0.00003 0.00000 0.00458 0.00458 0.18579 D27 2.59553 0.00002 0.00000 0.00439 0.00439 2.59992 D28 1.10100 0.00000 0.00000 0.00068 0.00068 1.10168 D29 -0.97978 0.00001 0.00000 0.00066 0.00066 -0.97912 D30 -3.03187 0.00000 0.00000 0.00068 0.00068 -3.03118 D31 0.94217 0.00000 0.00000 -0.00107 -0.00107 0.94110 D32 3.04901 0.00000 0.00000 -0.00099 -0.00099 3.04802 D33 -1.14155 0.00000 0.00000 -0.00121 -0.00121 -1.14276 D34 -2.94819 0.00000 0.00000 -0.00115 -0.00115 -2.94934 D35 -0.84136 0.00000 0.00000 -0.00106 -0.00106 -0.84242 D36 1.25127 0.00000 0.00000 -0.00128 -0.00128 1.24999 D37 1.06989 0.00006 0.00000 0.00084 0.00084 1.07073 D38 -2.12565 0.00002 0.00000 0.00057 0.00057 -2.12508 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010792 0.001800 NO RMS Displacement 0.003564 0.001200 NO Predicted change in Energy=-3.022296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029674 1.693200 1.062256 2 1 0 2.036369 1.313097 1.222875 3 1 0 1.081487 2.754926 0.828265 4 1 0 0.460201 1.566986 1.983727 5 6 0 0.378578 0.930004 -0.068670 6 1 0 0.916517 1.069566 -1.010403 7 6 0 0.302394 -0.615327 0.180636 8 1 0 0.556634 -0.809579 1.229581 9 6 0 -1.048606 -1.198528 -0.130510 10 1 0 -0.994965 -2.100575 -0.733761 11 1 0 -1.498556 -0.243484 -0.974094 12 6 0 -2.047539 -1.213400 0.990687 13 1 0 -2.171825 -0.216259 1.414669 14 1 0 -3.018471 -1.564567 0.647038 15 1 0 -1.712398 -1.877627 1.793495 16 8 0 -0.921674 1.466371 -0.218024 17 8 0 -1.506566 0.878217 -1.328293 18 1 0 2.863310 -0.561509 -1.112990 19 8 0 1.220033 -1.317500 -0.642286 20 8 0 2.535583 -0.901819 -0.275015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087985 0.000000 3 H 1.088438 1.773806 0.000000 4 H 1.090569 1.768520 1.769828 0.000000 5 C 1.511749 2.136146 2.151490 2.150521 0.000000 6 H 2.167404 2.510161 2.499671 3.069278 1.093489 7 C 2.575943 2.794951 3.519234 2.835230 1.567165 8 H 2.552581 2.587550 3.625220 2.495215 2.177915 9 C 3.755533 4.202021 4.591987 3.794017 2.563460 10 H 4.660211 4.966947 5.507038 4.790955 3.393137 11 H 3.780134 4.443570 4.346905 3.982868 2.391757 12 C 4.233519 4.807848 5.056164 3.873685 3.406239 13 H 3.744306 4.481586 4.444755 3.229760 3.165244 14 H 5.212767 5.844994 5.958232 4.867702 4.274935 15 H 4.561192 4.955762 5.495271 4.076975 3.965177 16 O 2.344852 3.293889 2.601490 2.601425 1.414444 17 O 3.579306 4.387479 3.856268 3.913062 2.267841 18 H 3.630099 3.107127 4.235811 4.460390 3.080439 19 O 3.464969 3.326450 4.332017 3.974110 2.467460 20 O 3.284840 2.720063 4.086980 3.937528 2.837397 6 7 8 9 10 6 H 0.000000 7 C 2.152809 0.000000 8 H 2.945884 1.096658 0.000000 9 C 3.127327 1.504040 2.139609 0.000000 10 H 3.712154 2.173758 2.815820 1.086498 0.000000 11 H 2.749181 2.171425 3.066016 1.351369 1.939111 12 C 4.242868 2.556572 2.646103 1.501722 2.206516 13 H 4.131849 2.793537 2.798352 2.148033 3.090533 14 H 5.016962 3.485217 3.700101 2.149171 2.507686 15 H 4.843448 2.872995 2.570453 2.145598 2.636558 16 O 2.040654 2.447599 3.075859 2.669355 3.604783 17 O 2.451326 2.789243 3.694343 2.440754 3.080325 18 H 2.541836 2.869609 3.296958 4.083399 4.171189 19 O 2.434280 1.418559 2.049871 2.328690 2.351125 20 O 2.654906 2.297135 2.487681 3.599351 3.756625 11 12 13 14 15 11 H 0.000000 12 C 2.258868 0.000000 13 H 2.481979 1.090641 0.000000 14 H 2.585242 1.088174 1.767485 0.000000 15 H 3.221134 1.094540 1.764858 1.765842 0.000000 16 O 1.956537 3.147972 2.657030 3.785694 3.981680 17 O 1.176322 3.169414 3.027257 3.486400 4.169245 18 H 4.375649 5.382086 5.644540 6.220866 5.578254 19 O 2.941825 3.654376 4.116855 4.437153 3.853041 20 O 4.146853 4.764881 5.048238 5.668945 4.824549 16 17 18 19 20 16 O 0.000000 17 O 1.385901 0.000000 18 H 4.386270 4.605972 0.000000 19 O 3.537916 3.567369 1.869075 0.000000 20 O 4.190966 4.540582 0.961986 1.427708 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 0.894956 1.816781 1.045926 2 1 0 1.912704 1.494911 1.256400 3 1 0 0.903303 2.868518 0.765785 4 1 0 0.300531 1.702659 1.953106 5 6 0 0.321445 0.973231 -0.069822 6 1 0 0.884450 1.098207 -0.998867 7 6 0 0.311704 -0.561591 0.246773 8 1 0 0.538384 -0.696814 1.311193 9 6 0 -0.997746 -1.224706 -0.081487 10 1 0 -0.879417 -2.148462 -0.641088 11 1 0 -1.463857 -0.331184 -0.981796 12 6 0 -2.033223 -1.240484 1.006037 13 1 0 -2.220441 -0.233220 1.380026 14 1 0 -2.973412 -1.654483 0.647190 15 1 0 -1.694407 -1.851359 1.848683 16 8 0 -0.997312 1.436825 -0.285721 17 8 0 -1.513950 0.772144 -1.386633 18 1 0 2.910490 -0.436347 -0.963714 19 8 0 1.290440 -1.252295 -0.513039 20 8 0 2.570678 -0.755649 -0.122292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8651292 1.3504677 1.0378264 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7039026253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.6917122469 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000686 0.000559 -0.000393 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 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) = -497.817489614 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 0.000004637 -0.000002011 0.000001904 2 1 -0.000001360 0.000005256 -0.000000064 3 1 -0.000002139 0.000000108 0.000000080 4 1 0.000000359 -0.000000932 -0.000000382 5 6 -0.000010266 -0.000001609 0.000004326 6 1 -0.000001540 0.000006953 0.000001776 7 6 0.000027364 -0.000014793 -0.000031666 8 1 -0.000007158 0.000017402 0.000003789 9 6 -0.000017149 0.000004652 0.000045119 10 1 -0.000003667 0.000014646 -0.000021592 11 1 0.000009013 0.000024926 -0.000032588 12 6 0.000006095 -0.000013088 0.000001692 13 1 -0.000002286 0.000006802 -0.000001268 14 1 0.000000274 -0.000000025 0.000002264 15 1 0.000002345 0.000004626 0.000001498 16 8 -0.000002446 -0.000004882 0.000008219 17 8 -0.000007261 -0.000025892 0.000007031 18 1 0.000002455 0.000004221 -0.000002130 19 8 0.000002881 -0.000008430 0.000013366 20 8 -0.000000153 -0.000017930 -0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045119 RMS 0.000012364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041052 RMS 0.000013438 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20789 0.00106 0.00246 0.00278 0.00669 Eigenvalues --- 0.00984 0.01163 0.02448 0.03673 0.03794 Eigenvalues --- 0.04388 0.04484 0.04553 0.05526 0.05599 Eigenvalues --- 0.05669 0.06417 0.06629 0.07050 0.09842 Eigenvalues --- 0.11814 0.11908 0.12315 0.13272 0.14164 Eigenvalues --- 0.14559 0.15074 0.16751 0.17413 0.17612 Eigenvalues --- 0.18555 0.20777 0.23725 0.25541 0.25999 Eigenvalues --- 0.27172 0.28579 0.29655 0.30203 0.30869 Eigenvalues --- 0.31699 0.32304 0.32989 0.33048 0.33216 Eigenvalues --- 0.33509 0.33648 0.33902 0.34225 0.41012 Eigenvalues --- 0.49127 0.50169 0.63496 1.18127 Eigenvectors required to have negative eigenvalues: R13 R17 A12 D21 A14 1 -0.92733 0.16476 0.11194 -0.10943 0.09396 A28 A29 A8 D26 D19 1 0.07686 0.07337 -0.06904 -0.06451 -0.06256 RFO step: Lambda0=6.850474674D-09 Lambda=-1.28821966D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064147 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 0.00000 0.00000 0.00000 0.00000 2.05599 R2 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.85679 0.00000 0.00000 0.00002 0.00002 2.85681 R5 2.06639 0.00000 0.00000 0.00001 0.00001 2.06641 R6 2.96151 0.00000 0.00000 0.00003 0.00003 2.96154 R7 2.67291 0.00000 0.00000 0.00001 0.00001 2.67292 R8 2.07238 0.00000 0.00000 -0.00001 -0.00001 2.07237 R9 2.84222 0.00000 0.00000 0.00006 0.00006 2.84229 R10 2.68069 0.00001 0.00000 -0.00006 -0.00006 2.68063 R11 2.05318 0.00000 0.00000 0.00001 0.00001 2.05320 R12 2.83784 0.00000 0.00000 -0.00002 -0.00002 2.83782 R13 2.22293 -0.00003 0.00000 0.00027 0.00027 2.22319 R14 2.06101 0.00001 0.00000 0.00004 0.00004 2.06105 R15 2.05635 0.00000 0.00000 -0.00001 -0.00001 2.05634 R16 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06837 R17 2.61897 0.00002 0.00000 -0.00006 -0.00006 2.61891 R18 1.81789 0.00000 0.00000 0.00002 0.00002 1.81791 R19 2.69798 0.00000 0.00000 -0.00004 -0.00004 2.69793 A1 1.90549 0.00000 0.00000 0.00001 0.00001 1.90550 A2 1.89441 0.00000 0.00000 -0.00002 -0.00002 1.89439 A3 1.90983 0.00001 0.00000 0.00005 0.00005 1.90988 A4 1.89589 0.00000 0.00000 -0.00001 -0.00001 1.89588 A5 1.93064 0.00000 0.00000 -0.00002 -0.00002 1.93062 A6 1.92706 0.00000 0.00000 -0.00001 -0.00001 1.92705 A7 1.94761 -0.00001 0.00000 -0.00002 -0.00002 1.94759 A8 1.98203 -0.00001 0.00000 -0.00003 -0.00003 1.98200 A9 1.85821 0.00002 0.00000 -0.00004 -0.00004 1.85817 A10 1.86165 0.00002 0.00000 0.00015 0.00015 1.86180 A11 1.88904 -0.00001 0.00000 0.00000 0.00000 1.88903 A12 1.92414 -0.00001 0.00000 -0.00007 -0.00007 1.92406 A13 1.89184 0.00000 0.00000 -0.00023 -0.00023 1.89160 A14 1.97481 -0.00003 0.00000 -0.00013 -0.00013 1.97468 A15 1.94375 0.00004 0.00000 0.00025 0.00025 1.94399 A16 1.91498 0.00000 0.00000 -0.00003 -0.00003 1.91496 A17 1.89360 -0.00001 0.00000 0.00007 0.00007 1.89367 A18 1.84327 0.00001 0.00000 0.00009 0.00009 1.84336 A19 1.97408 0.00000 0.00000 -0.00003 -0.00003 1.97405 A20 2.03409 -0.00002 0.00000 -0.00004 -0.00004 2.03404 A21 2.02545 0.00001 0.00000 0.00014 0.00014 2.02559 A22 1.93584 0.00000 0.00000 -0.00007 -0.00007 1.93577 A23 1.94007 0.00000 0.00000 0.00004 0.00004 1.94011 A24 1.92831 0.00000 0.00000 0.00002 0.00002 1.92833 A25 1.89245 0.00000 0.00000 -0.00002 -0.00002 1.89243 A26 1.88031 0.00000 0.00000 -0.00004 -0.00004 1.88026 A27 1.88493 0.00000 0.00000 0.00007 0.00007 1.88500 A28 1.88769 0.00000 0.00000 0.00003 0.00003 1.88772 A29 1.73208 0.00004 0.00000 -0.00002 -0.00002 1.73206 A30 1.87834 0.00003 0.00000 0.00009 0.00009 1.87842 A31 1.76484 0.00000 0.00000 0.00008 0.00008 1.76492 D1 -1.08964 0.00000 0.00000 0.00025 0.00025 -1.08939 D2 1.01521 0.00001 0.00000 0.00042 0.00042 1.01563 D3 3.13586 0.00000 0.00000 0.00029 0.00029 3.13615 D4 1.01033 0.00000 0.00000 0.00028 0.00028 1.01061 D5 3.11518 0.00001 0.00000 0.00045 0.00045 3.11563 D6 -1.04735 0.00000 0.00000 0.00032 0.00032 -1.04703 D7 3.10949 -0.00001 0.00000 0.00025 0.00025 3.10974 D8 -1.06884 0.00001 0.00000 0.00042 0.00042 -1.06842 D9 1.05181 0.00000 0.00000 0.00029 0.00029 1.05210 D10 0.20202 0.00000 0.00000 0.00049 0.00049 0.20251 D11 2.33013 -0.00002 0.00000 0.00020 0.00020 2.33034 D12 -1.87982 -0.00001 0.00000 0.00040 0.00040 -1.87942 D13 2.35467 0.00000 0.00000 0.00056 0.00056 2.35523 D14 -1.80041 -0.00002 0.00000 0.00027 0.00027 -1.80013 D15 0.27282 -0.00001 0.00000 0.00047 0.00047 0.27329 D16 -1.88139 0.00000 0.00000 0.00061 0.00061 -1.88078 D17 0.24672 -0.00002 0.00000 0.00032 0.00032 0.24704 D18 2.31995 -0.00001 0.00000 0.00052 0.00052 2.32046 D19 3.04502 -0.00003 0.00000 -0.00020 -0.00020 3.04483 D20 0.94905 -0.00002 0.00000 -0.00015 -0.00015 0.94890 D21 -1.08104 -0.00004 0.00000 -0.00030 -0.00030 -1.08133 D22 2.31626 0.00001 0.00000 -0.00062 -0.00062 2.31564 D23 -1.55280 0.00001 0.00000 -0.00048 -0.00048 -1.55328 D24 -1.85183 -0.00002 0.00000 -0.00103 -0.00103 -1.85286 D25 0.56229 -0.00001 0.00000 -0.00089 -0.00089 0.56140 D26 0.18579 -0.00002 0.00000 -0.00091 -0.00091 0.18488 D27 2.59992 -0.00002 0.00000 -0.00077 -0.00077 2.59915 D28 1.10168 0.00002 0.00000 0.00055 0.00055 1.10224 D29 -0.97912 0.00000 0.00000 0.00065 0.00065 -0.97847 D30 -3.03118 0.00000 0.00000 0.00060 0.00060 -3.03059 D31 0.94110 0.00000 0.00000 0.00125 0.00125 0.94235 D32 3.04802 0.00000 0.00000 0.00121 0.00121 3.04923 D33 -1.14276 0.00000 0.00000 0.00134 0.00134 -1.14143 D34 -2.94934 0.00000 0.00000 0.00132 0.00132 -2.94802 D35 -0.84242 0.00000 0.00000 0.00128 0.00128 -0.84114 D36 1.24999 0.00001 0.00000 0.00141 0.00141 1.25139 D37 1.07073 -0.00004 0.00000 -0.00014 -0.00014 1.07060 D38 -2.12508 0.00001 0.00000 0.00108 0.00108 -2.12400 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002285 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-6.098578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029906 1.693201 1.062011 2 1 0 2.036773 1.313356 1.222152 3 1 0 1.081308 2.754996 0.828239 4 1 0 0.460850 1.566618 1.983689 5 6 0 0.378522 0.930097 -0.068822 6 1 0 0.916186 1.069826 -1.010696 7 6 0 0.302319 -0.615254 0.180458 8 1 0 0.556318 -0.809250 1.229502 9 6 0 -1.048790 -1.198265 -0.130735 10 1 0 -0.995267 -2.099945 -0.734556 11 1 0 -1.498656 -0.243308 -0.974155 12 6 0 -2.047467 -1.213624 0.990666 13 1 0 -2.172497 -0.216398 1.414277 14 1 0 -3.018183 -1.565727 0.647380 15 1 0 -1.711548 -1.877193 1.793683 16 8 0 -0.921791 1.466461 -0.217714 17 8 0 -1.506933 0.878653 -1.327995 18 1 0 2.863554 -0.561560 -1.111781 19 8 0 1.219989 -1.317694 -0.642150 20 8 0 2.535590 -0.902799 -0.274268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087983 0.000000 3 H 1.088439 1.773811 0.000000 4 H 1.090568 1.768506 1.769824 0.000000 5 C 1.511758 2.136188 2.151484 2.150521 0.000000 6 H 2.167405 2.510105 2.499749 3.069279 1.093496 7 C 2.575943 2.795172 3.519237 2.835020 1.567181 8 H 2.552372 2.587906 3.624980 2.494527 2.177748 9 C 3.755554 4.202289 4.591864 3.793992 2.563391 10 H 4.660143 4.967151 5.506809 4.790910 3.392882 11 H 3.780167 4.443672 4.346800 3.983006 2.391715 12 C 4.233786 4.808349 5.056239 3.873950 3.406387 13 H 3.745136 4.482746 4.445208 3.230773 3.165712 14 H 5.213401 5.845687 5.958791 4.868365 4.275475 15 H 4.560551 4.955417 5.494479 4.076181 3.964618 16 O 2.344830 3.293896 2.601297 2.601520 1.414450 17 O 3.579269 4.387489 3.856034 3.913147 2.267841 18 H 3.629268 3.105820 4.235519 4.459155 3.080291 19 O 3.464936 3.326436 4.332213 3.973735 2.467657 20 O 3.285109 2.720190 4.087777 3.937123 2.838073 6 7 8 9 10 6 H 0.000000 7 C 2.152945 0.000000 8 H 2.946000 1.096651 0.000000 9 C 3.127250 1.504074 2.139613 0.000000 10 H 3.711786 2.173773 2.816173 1.086504 0.000000 11 H 2.749021 2.171402 3.065830 1.351177 1.938533 12 C 4.242974 2.556556 2.645799 1.501709 2.206599 13 H 4.132170 2.793943 2.798580 2.147986 3.090486 14 H 5.017431 3.485277 3.699753 2.149186 2.507454 15 H 4.842979 2.872394 2.569439 2.145594 2.637170 16 O 2.040661 2.447554 3.075402 2.669168 3.604410 17 O 2.451271 2.789369 3.694159 2.440679 3.079938 18 H 2.542417 2.869266 3.296406 4.083415 4.171262 19 O 2.434825 1.418528 2.049891 2.328768 2.351130 20 O 2.656322 2.297162 2.487487 3.599400 3.756591 11 12 13 14 15 11 H 0.000000 12 C 2.259032 0.000000 13 H 2.481813 1.090660 0.000000 14 H 2.585949 1.088169 1.767485 0.000000 15 H 3.221154 1.094533 1.764841 1.765875 0.000000 16 O 1.956600 3.148044 2.657005 3.786477 3.981138 17 O 1.176464 3.169541 3.026908 3.487259 4.169104 18 H 4.375969 5.381783 5.644637 6.220758 5.577111 19 O 2.942034 3.654200 4.117123 4.436948 3.852301 20 O 4.147278 4.764565 5.048606 5.668624 4.823281 16 17 18 19 20 16 O 0.000000 17 O 1.385869 0.000000 18 H 4.386463 4.606748 0.000000 19 O 3.538203 3.567972 1.869117 0.000000 20 O 4.191667 4.541575 0.961994 1.427684 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 0.894648 1.817082 1.045676 2 1 0 1.912757 1.495882 1.255415 3 1 0 0.902049 2.868919 0.765883 4 1 0 0.300884 1.702230 1.953196 5 6 0 0.320993 0.973513 -0.069996 6 1 0 0.883477 1.099017 -0.999293 7 6 0 0.311984 -0.561379 0.246360 8 1 0 0.538681 -0.696402 1.310794 9 6 0 -0.997353 -1.224849 -0.081787 10 1 0 -0.878842 -2.148138 -0.642131 11 1 0 -1.463963 -0.331484 -0.981707 12 6 0 -2.032331 -1.241704 1.006178 13 1 0 -2.220658 -0.234546 1.379947 14 1 0 -2.972159 -1.656980 0.647875 15 1 0 -1.692337 -1.851843 1.848874 16 8 0 -0.998090 1.436563 -0.285105 17 8 0 -1.514920 0.772139 -1.386040 18 1 0 2.910746 -0.434854 -0.963232 19 8 0 1.290906 -1.251791 -0.513418 20 8 0 2.571070 -0.755384 -0.122213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8651333 1.3504040 1.0376602 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.6955047461 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.6833143701 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000090 -0.000182 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 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) = -497.817489661 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 0.000001459 -0.000000094 -0.000000473 2 1 -0.000000982 0.000001194 -0.000000076 3 1 0.000000192 -0.000000127 -0.000000338 4 1 0.000000235 -0.000000113 -0.000000121 5 6 0.000003810 -0.000000046 -0.000000100 6 1 -0.000000419 -0.000002282 -0.000001045 7 6 -0.000007184 0.000002939 0.000004879 8 1 -0.000000874 -0.000001538 -0.000000605 9 6 0.000005432 -0.000002730 -0.000007139 10 1 0.000000199 -0.000000806 0.000002253 11 1 -0.000003150 0.000000903 0.000008439 12 6 -0.000000974 0.000003208 -0.000001999 13 1 0.000000598 -0.000000400 -0.000000295 14 1 -0.000000565 0.000000086 0.000000428 15 1 -0.000000379 -0.000000703 -0.000000014 16 8 0.000001591 0.000003755 0.000001455 17 8 -0.000000437 -0.000002224 -0.000002536 18 1 -0.000001282 0.000000014 0.000000138 19 8 -0.000001041 -0.000001276 -0.000000012 20 8 0.000003770 0.000000239 -0.000002836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008439 RMS 0.000002460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013974 RMS 0.000003821 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20807 0.00084 0.00200 0.00284 0.00640 Eigenvalues --- 0.01001 0.01161 0.02447 0.03673 0.03797 Eigenvalues --- 0.04390 0.04486 0.04573 0.05526 0.05599 Eigenvalues --- 0.05669 0.06418 0.06629 0.07056 0.09844 Eigenvalues --- 0.11819 0.11908 0.12314 0.13272 0.14172 Eigenvalues --- 0.14559 0.15084 0.16750 0.17411 0.17619 Eigenvalues --- 0.18562 0.20794 0.23724 0.25544 0.26008 Eigenvalues --- 0.27171 0.28581 0.29656 0.30203 0.30869 Eigenvalues --- 0.31699 0.32303 0.32989 0.33048 0.33216 Eigenvalues --- 0.33509 0.33648 0.33902 0.34225 0.41012 Eigenvalues --- 0.49127 0.50216 0.63500 1.18161 Eigenvectors required to have negative eigenvalues: R13 R17 A12 D21 A14 1 0.92740 -0.16468 -0.11197 0.10936 -0.09397 A28 A29 A8 D26 D19 1 -0.07688 -0.07369 0.06923 0.06425 0.06237 RFO step: Lambda0=7.478824504D-11 Lambda=-1.00657326D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050647 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 0.00000 0.00000 -0.00001 -0.00001 2.05598 R2 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06087 R4 2.85681 0.00000 0.00000 0.00000 0.00000 2.85681 R5 2.06641 0.00000 0.00000 0.00001 0.00001 2.06641 R6 2.96154 0.00000 0.00000 0.00000 0.00000 2.96154 R7 2.67292 0.00000 0.00000 0.00000 0.00000 2.67292 R8 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R9 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R10 2.68063 0.00000 0.00000 0.00003 0.00003 2.68066 R11 2.05320 0.00000 0.00000 0.00000 0.00000 2.05319 R12 2.83782 0.00000 0.00000 0.00000 0.00000 2.83782 R13 2.22319 0.00000 0.00000 -0.00002 -0.00002 2.22318 R14 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R15 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R16 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 R17 2.61891 0.00000 0.00000 0.00001 0.00001 2.61893 R18 1.81791 0.00000 0.00000 0.00000 0.00000 1.81791 R19 2.69793 0.00000 0.00000 0.00000 0.00000 2.69793 A1 1.90550 0.00000 0.00000 0.00001 0.00001 1.90551 A2 1.89439 0.00000 0.00000 -0.00001 -0.00001 1.89438 A3 1.90988 0.00000 0.00000 0.00003 0.00003 1.90991 A4 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A5 1.93062 0.00000 0.00000 -0.00002 -0.00002 1.93060 A6 1.92705 0.00000 0.00000 -0.00001 -0.00001 1.92703 A7 1.94759 0.00000 0.00000 0.00004 0.00004 1.94764 A8 1.98200 0.00001 0.00000 0.00003 0.00003 1.98203 A9 1.85817 -0.00001 0.00000 -0.00002 -0.00002 1.85815 A10 1.86180 -0.00001 0.00000 -0.00003 -0.00003 1.86178 A11 1.88903 0.00000 0.00000 -0.00001 -0.00001 1.88902 A12 1.92406 0.00000 0.00000 -0.00002 -0.00002 1.92404 A13 1.89160 0.00000 0.00000 0.00003 0.00003 1.89163 A14 1.97468 0.00000 0.00000 0.00004 0.00004 1.97471 A15 1.94399 0.00000 0.00000 -0.00003 -0.00003 1.94396 A16 1.91496 0.00000 0.00000 0.00001 0.00001 1.91496 A17 1.89367 0.00000 0.00000 0.00003 0.00003 1.89370 A18 1.84336 -0.00001 0.00000 -0.00007 -0.00007 1.84328 A19 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A20 2.03404 0.00001 0.00000 0.00004 0.00004 2.03408 A21 2.02559 0.00000 0.00000 0.00000 0.00000 2.02559 A22 1.93577 0.00000 0.00000 0.00000 0.00000 1.93576 A23 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A24 1.92833 0.00000 0.00000 0.00001 0.00001 1.92834 A25 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A26 1.88026 0.00000 0.00000 0.00000 0.00000 1.88026 A27 1.88500 0.00000 0.00000 -0.00001 -0.00001 1.88499 A28 1.88772 0.00000 0.00000 -0.00001 -0.00001 1.88771 A29 1.73206 -0.00001 0.00000 -0.00001 -0.00001 1.73205 A30 1.87842 0.00001 0.00000 0.00009 0.00009 1.87851 A31 1.76492 0.00000 0.00000 0.00000 0.00000 1.76492 D1 -1.08939 0.00000 0.00000 0.00005 0.00005 -1.08934 D2 1.01563 0.00000 0.00000 0.00008 0.00008 1.01571 D3 3.13615 0.00000 0.00000 0.00005 0.00005 3.13620 D4 1.01061 0.00000 0.00000 0.00008 0.00008 1.01068 D5 3.11563 0.00000 0.00000 0.00010 0.00010 3.11573 D6 -1.04703 0.00000 0.00000 0.00007 0.00007 -1.04696 D7 3.10974 0.00000 0.00000 0.00005 0.00005 3.10979 D8 -1.06842 0.00000 0.00000 0.00007 0.00007 -1.06835 D9 1.05210 0.00000 0.00000 0.00005 0.00005 1.05215 D10 0.20251 0.00000 0.00000 0.00058 0.00058 0.20309 D11 2.33034 0.00001 0.00000 0.00063 0.00063 2.33097 D12 -1.87942 0.00000 0.00000 0.00054 0.00054 -1.87888 D13 2.35523 0.00000 0.00000 0.00064 0.00064 2.35587 D14 -1.80013 0.00001 0.00000 0.00069 0.00069 -1.79944 D15 0.27329 0.00000 0.00000 0.00060 0.00060 0.27389 D16 -1.88078 0.00000 0.00000 0.00060 0.00060 -1.88018 D17 0.24704 0.00001 0.00000 0.00065 0.00065 0.24769 D18 2.32046 0.00000 0.00000 0.00056 0.00056 2.32103 D19 3.04483 0.00001 0.00000 -0.00023 -0.00023 3.04460 D20 0.94890 0.00001 0.00000 -0.00027 -0.00027 0.94863 D21 -1.08133 0.00001 0.00000 -0.00022 -0.00022 -1.08155 D22 2.31564 0.00000 0.00000 -0.00060 -0.00060 2.31504 D23 -1.55328 0.00000 0.00000 -0.00056 -0.00056 -1.55384 D24 -1.85286 0.00000 0.00000 -0.00054 -0.00054 -1.85340 D25 0.56140 0.00000 0.00000 -0.00050 -0.00050 0.56090 D26 0.18488 0.00000 0.00000 -0.00054 -0.00054 0.18435 D27 2.59915 0.00000 0.00000 -0.00050 -0.00050 2.59865 D28 1.10224 0.00000 0.00000 -0.00026 -0.00026 1.10198 D29 -0.97847 0.00000 0.00000 -0.00029 -0.00029 -0.97876 D30 -3.03059 0.00000 0.00000 -0.00028 -0.00028 -3.03087 D31 0.94235 0.00000 0.00000 0.00005 0.00005 0.94240 D32 3.04923 0.00000 0.00000 0.00005 0.00005 3.04928 D33 -1.14143 0.00000 0.00000 0.00005 0.00005 -1.14138 D34 -2.94802 0.00000 0.00000 0.00010 0.00010 -2.94792 D35 -0.84114 0.00000 0.00000 0.00009 0.00009 -0.84104 D36 1.25139 0.00000 0.00000 0.00009 0.00009 1.25148 D37 1.07060 0.00001 0.00000 -0.00008 -0.00008 1.07051 D38 -2.12400 0.00000 0.00000 0.00039 0.00039 -2.12362 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-4.995471D-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) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5672 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4144 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0967 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5041 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4185 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5017 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1765 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0882 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3859 -DE/DX = 0.0 ! ! R18 R(18,20) 0.962 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4277 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5405 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4281 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6259 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6166 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4116 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.5888 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.5604 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.4654 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.6735 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.2336 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2407 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3808 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.1407 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.3827 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7189 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.4994 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.6165 -DE/DX = 0.0 ! ! A19 A(7,9,10) 113.1049 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.5421 -DE/DX = 0.0 ! ! A21 A(10,9,12) 116.0577 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.9113 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1603 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.485 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.4283 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.7312 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.0025 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1584 -DE/DX = 0.0 ! ! A29 A(11,17,16) 99.2398 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.6256 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.1224 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -62.4176 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 58.1915 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 179.6882 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.9036 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 178.5127 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -59.9906 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.1752 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -61.2157 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.281 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 11.6032 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 133.5184 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -107.6831 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 134.9448 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -103.14 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 15.6585 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -107.7608 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 14.1544 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 132.9528 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 174.4558 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.3679 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -61.9557 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 132.6765 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -88.9964 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -106.1612 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 32.166 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) 10.5931 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 148.9202 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 63.1534 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -56.0622 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -173.6398 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 53.9927 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 174.708 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -65.3989 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -168.9089 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -48.1936 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 71.6994 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 61.3406 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -121.6963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029906 1.693201 1.062011 2 1 0 2.036773 1.313356 1.222152 3 1 0 1.081308 2.754996 0.828239 4 1 0 0.460850 1.566618 1.983689 5 6 0 0.378522 0.930097 -0.068822 6 1 0 0.916186 1.069826 -1.010696 7 6 0 0.302319 -0.615254 0.180458 8 1 0 0.556318 -0.809250 1.229502 9 6 0 -1.048790 -1.198265 -0.130735 10 1 0 -0.995267 -2.099945 -0.734556 11 1 0 -1.498656 -0.243308 -0.974155 12 6 0 -2.047467 -1.213624 0.990666 13 1 0 -2.172497 -0.216398 1.414277 14 1 0 -3.018183 -1.565727 0.647380 15 1 0 -1.711548 -1.877193 1.793683 16 8 0 -0.921791 1.466461 -0.217714 17 8 0 -1.506933 0.878653 -1.327995 18 1 0 2.863554 -0.561560 -1.111781 19 8 0 1.219989 -1.317694 -0.642150 20 8 0 2.535590 -0.902799 -0.274268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087983 0.000000 3 H 1.088439 1.773811 0.000000 4 H 1.090568 1.768506 1.769824 0.000000 5 C 1.511758 2.136188 2.151484 2.150521 0.000000 6 H 2.167405 2.510105 2.499749 3.069279 1.093496 7 C 2.575943 2.795172 3.519237 2.835020 1.567181 8 H 2.552372 2.587906 3.624980 2.494527 2.177748 9 C 3.755554 4.202289 4.591864 3.793992 2.563391 10 H 4.660143 4.967151 5.506809 4.790910 3.392882 11 H 3.780167 4.443672 4.346800 3.983006 2.391715 12 C 4.233786 4.808349 5.056239 3.873950 3.406387 13 H 3.745136 4.482746 4.445208 3.230773 3.165712 14 H 5.213401 5.845687 5.958791 4.868365 4.275475 15 H 4.560551 4.955417 5.494479 4.076181 3.964618 16 O 2.344830 3.293896 2.601297 2.601520 1.414450 17 O 3.579269 4.387489 3.856034 3.913147 2.267841 18 H 3.629268 3.105820 4.235519 4.459155 3.080291 19 O 3.464936 3.326436 4.332213 3.973735 2.467657 20 O 3.285109 2.720190 4.087777 3.937123 2.838073 6 7 8 9 10 6 H 0.000000 7 C 2.152945 0.000000 8 H 2.946000 1.096651 0.000000 9 C 3.127250 1.504074 2.139613 0.000000 10 H 3.711786 2.173773 2.816173 1.086504 0.000000 11 H 2.749021 2.171402 3.065830 1.351177 1.938533 12 C 4.242974 2.556556 2.645799 1.501709 2.206599 13 H 4.132170 2.793943 2.798580 2.147986 3.090486 14 H 5.017431 3.485277 3.699753 2.149186 2.507454 15 H 4.842979 2.872394 2.569439 2.145594 2.637170 16 O 2.040661 2.447554 3.075402 2.669168 3.604410 17 O 2.451271 2.789369 3.694159 2.440679 3.079938 18 H 2.542417 2.869266 3.296406 4.083415 4.171262 19 O 2.434825 1.418528 2.049891 2.328768 2.351130 20 O 2.656322 2.297162 2.487487 3.599400 3.756591 11 12 13 14 15 11 H 0.000000 12 C 2.259032 0.000000 13 H 2.481813 1.090660 0.000000 14 H 2.585949 1.088169 1.767485 0.000000 15 H 3.221154 1.094533 1.764841 1.765875 0.000000 16 O 1.956600 3.148044 2.657005 3.786477 3.981138 17 O 1.176464 3.169541 3.026908 3.487259 4.169104 18 H 4.375969 5.381783 5.644637 6.220758 5.577111 19 O 2.942034 3.654200 4.117123 4.436948 3.852301 20 O 4.147278 4.764565 5.048606 5.668624 4.823281 16 17 18 19 20 16 O 0.000000 17 O 1.385869 0.000000 18 H 4.386463 4.606748 0.000000 19 O 3.538203 3.567972 1.869117 0.000000 20 O 4.191667 4.541575 0.961994 1.427684 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 0.894648 1.817082 1.045676 2 1 0 1.912757 1.495882 1.255415 3 1 0 0.902049 2.868919 0.765883 4 1 0 0.300884 1.702230 1.953196 5 6 0 0.320993 0.973513 -0.069996 6 1 0 0.883477 1.099017 -0.999293 7 6 0 0.311984 -0.561379 0.246360 8 1 0 0.538681 -0.696402 1.310794 9 6 0 -0.997353 -1.224849 -0.081787 10 1 0 -0.878842 -2.148138 -0.642131 11 1 0 -1.463963 -0.331484 -0.981707 12 6 0 -2.032331 -1.241704 1.006178 13 1 0 -2.220658 -0.234546 1.379947 14 1 0 -2.972159 -1.656980 0.647875 15 1 0 -1.692337 -1.851843 1.848874 16 8 0 -0.998090 1.436563 -0.285105 17 8 0 -1.514920 0.772139 -1.386040 18 1 0 2.910746 -0.434854 -0.963232 19 8 0 1.290906 -1.251791 -0.513418 20 8 0 2.571070 -0.755384 -0.122213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8651333 1.3504040 1.0376602 ********************************************************************** 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 -- -19.32695 -19.32585 -19.32308 -19.31052 -10.35936 Alpha occ. eigenvalues -- -10.35479 -10.31848 -10.29199 -10.28758 -1.25595 Alpha occ. eigenvalues -- -1.24896 -1.03855 -1.00024 -0.90753 -0.85400 Alpha occ. eigenvalues -- -0.79069 -0.72190 -0.70216 -0.65252 -0.62359 Alpha occ. eigenvalues -- -0.60025 -0.58461 -0.56204 -0.53568 -0.52636 Alpha occ. eigenvalues -- -0.51209 -0.50596 -0.48997 -0.48234 -0.47003 Alpha occ. eigenvalues -- -0.45518 -0.43746 -0.42113 -0.41378 -0.36503 Alpha occ. eigenvalues -- -0.36025 -0.30424 Alpha virt. eigenvalues -- 0.02857 0.03230 0.03684 0.04360 0.05058 Alpha virt. eigenvalues -- 0.05417 0.05781 0.06239 0.07155 0.07781 Alpha virt. eigenvalues -- 0.08081 0.09028 0.10239 0.10925 0.11174 Alpha virt. eigenvalues -- 0.11219 0.11602 0.12354 0.12585 0.13295 Alpha virt. eigenvalues -- 0.13849 0.14052 0.14339 0.14719 0.14812 Alpha virt. eigenvalues -- 0.15312 0.15632 0.16062 0.16532 0.16944 Alpha virt. eigenvalues -- 0.18339 0.18617 0.19436 0.19744 0.20340 Alpha virt. eigenvalues -- 0.20759 0.21819 0.22447 0.22924 0.23228 Alpha virt. eigenvalues -- 0.23934 0.24260 0.24468 0.25580 0.25968 Alpha virt. eigenvalues -- 0.26099 0.26907 0.27206 0.27587 0.27695 Alpha virt. eigenvalues -- 0.28569 0.29028 0.29224 0.29840 0.30788 Alpha virt. eigenvalues -- 0.31131 0.31614 0.32137 0.32760 0.33415 Alpha virt. eigenvalues -- 0.33733 0.33802 0.34351 0.34828 0.35711 Alpha virt. eigenvalues -- 0.36214 0.37022 0.37427 0.38003 0.38610 Alpha virt. eigenvalues -- 0.38919 0.39304 0.39493 0.39923 0.40822 Alpha virt. eigenvalues -- 0.40976 0.41387 0.41787 0.42156 0.42789 Alpha virt. eigenvalues -- 0.43009 0.43632 0.44413 0.45197 0.45663 Alpha virt. eigenvalues -- 0.45991 0.46124 0.46467 0.46948 0.47162 Alpha virt. eigenvalues -- 0.47737 0.48589 0.49423 0.49652 0.50074 Alpha virt. eigenvalues -- 0.50815 0.51591 0.52326 0.53055 0.53262 Alpha virt. eigenvalues -- 0.53815 0.54183 0.54573 0.55670 0.55796 Alpha virt. eigenvalues -- 0.56778 0.57256 0.57373 0.57787 0.58015 Alpha virt. eigenvalues -- 0.58371 0.59664 0.60027 0.61537 0.61727 Alpha virt. eigenvalues -- 0.62484 0.62716 0.63228 0.63646 0.64428 Alpha virt. eigenvalues -- 0.65647 0.66908 0.67757 0.68520 0.69503 Alpha virt. eigenvalues -- 0.70789 0.71520 0.71870 0.72492 0.72914 Alpha virt. eigenvalues -- 0.74058 0.74554 0.74758 0.75674 0.76278 Alpha virt. eigenvalues -- 0.77830 0.78422 0.79123 0.79677 0.80050 Alpha virt. eigenvalues -- 0.80563 0.80784 0.81159 0.82869 0.83491 Alpha virt. eigenvalues -- 0.83993 0.85087 0.85380 0.85697 0.86283 Alpha virt. eigenvalues -- 0.87033 0.87735 0.88352 0.88985 0.89803 Alpha virt. eigenvalues -- 0.89934 0.90772 0.91645 0.92491 0.92951 Alpha virt. eigenvalues -- 0.93939 0.94100 0.95525 0.95677 0.96164 Alpha virt. eigenvalues -- 0.96234 0.97042 0.97896 0.99200 0.99342 Alpha virt. eigenvalues -- 1.00137 1.00504 1.01493 1.02149 1.02710 Alpha virt. eigenvalues -- 1.03040 1.03518 1.04374 1.05068 1.05293 Alpha virt. eigenvalues -- 1.05984 1.07043 1.07551 1.08197 1.08600 Alpha virt. eigenvalues -- 1.09224 1.10098 1.10476 1.11167 1.12406 Alpha virt. eigenvalues -- 1.13171 1.13891 1.14226 1.14525 1.15182 Alpha virt. eigenvalues -- 1.15723 1.16351 1.16738 1.17915 1.18696 Alpha virt. eigenvalues -- 1.19440 1.20082 1.21624 1.22733 1.22958 Alpha virt. eigenvalues -- 1.24182 1.24475 1.25712 1.25976 1.27454 Alpha virt. eigenvalues -- 1.28207 1.28441 1.29267 1.30283 1.31632 Alpha virt. eigenvalues -- 1.32344 1.32822 1.33491 1.34335 1.34504 Alpha virt. eigenvalues -- 1.35975 1.36844 1.36897 1.37983 1.39593 Alpha virt. eigenvalues -- 1.39870 1.41431 1.41788 1.42882 1.43519 Alpha virt. eigenvalues -- 1.44347 1.45041 1.46311 1.47028 1.47872 Alpha virt. eigenvalues -- 1.48954 1.49559 1.50006 1.51095 1.51484 Alpha virt. eigenvalues -- 1.52466 1.52999 1.53369 1.53974 1.54258 Alpha virt. eigenvalues -- 1.55112 1.55801 1.56783 1.56882 1.58275 Alpha virt. eigenvalues -- 1.59210 1.59543 1.60081 1.60829 1.61442 Alpha virt. eigenvalues -- 1.62996 1.63260 1.64294 1.64742 1.64957 Alpha virt. eigenvalues -- 1.66473 1.66664 1.67005 1.68154 1.68683 Alpha virt. eigenvalues -- 1.69684 1.70202 1.70889 1.72083 1.72494 Alpha virt. eigenvalues -- 1.72831 1.73426 1.74309 1.75541 1.76395 Alpha virt. eigenvalues -- 1.77075 1.78027 1.79392 1.80660 1.82284 Alpha virt. eigenvalues -- 1.82698 1.83225 1.84205 1.85034 1.85524 Alpha virt. eigenvalues -- 1.85966 1.86753 1.87896 1.89576 1.90070 Alpha virt. eigenvalues -- 1.90815 1.91421 1.93335 1.94098 1.95129 Alpha virt. eigenvalues -- 1.96353 1.97116 1.98118 1.98525 2.00643 Alpha virt. eigenvalues -- 2.01220 2.03366 2.03954 2.05748 2.07770 Alpha virt. eigenvalues -- 2.08486 2.09404 2.10164 2.10486 2.10692 Alpha virt. eigenvalues -- 2.12298 2.12778 2.14894 2.15873 2.16182 Alpha virt. eigenvalues -- 2.16855 2.18094 2.18648 2.19994 2.22797 Alpha virt. eigenvalues -- 2.23343 2.24386 2.25128 2.26524 2.27658 Alpha virt. eigenvalues -- 2.29144 2.30718 2.32258 2.33194 2.33791 Alpha virt. eigenvalues -- 2.35335 2.35847 2.37586 2.39204 2.40660 Alpha virt. eigenvalues -- 2.42243 2.43574 2.44148 2.45207 2.46053 Alpha virt. eigenvalues -- 2.48219 2.49984 2.50327 2.53604 2.54117 Alpha virt. eigenvalues -- 2.56682 2.57464 2.58462 2.58910 2.59478 Alpha virt. eigenvalues -- 2.60481 2.65190 2.66808 2.68672 2.69836 Alpha virt. eigenvalues -- 2.71569 2.72636 2.74486 2.75183 2.76237 Alpha virt. eigenvalues -- 2.80218 2.83086 2.83392 2.85611 2.86974 Alpha virt. eigenvalues -- 2.88855 2.89302 2.92031 2.92260 2.93973 Alpha virt. eigenvalues -- 2.95965 2.96638 2.97672 2.99028 3.01421 Alpha virt. eigenvalues -- 3.05544 3.05786 3.06664 3.11468 3.11706 Alpha virt. eigenvalues -- 3.15137 3.17619 3.18012 3.21765 3.22007 Alpha virt. eigenvalues -- 3.23492 3.24747 3.26211 3.28820 3.29583 Alpha virt. eigenvalues -- 3.31524 3.32780 3.33594 3.35604 3.37742 Alpha virt. eigenvalues -- 3.39206 3.40396 3.41306 3.43029 3.44244 Alpha virt. eigenvalues -- 3.45751 3.46018 3.47268 3.48807 3.49279 Alpha virt. eigenvalues -- 3.50309 3.52132 3.52397 3.54246 3.54980 Alpha virt. eigenvalues -- 3.55891 3.58338 3.59090 3.59869 3.62860 Alpha virt. eigenvalues -- 3.63377 3.65478 3.66673 3.67385 3.69054 Alpha virt. eigenvalues -- 3.70997 3.71553 3.72485 3.73212 3.74954 Alpha virt. eigenvalues -- 3.76618 3.77329 3.78538 3.79103 3.80505 Alpha virt. eigenvalues -- 3.82246 3.83335 3.85490 3.87365 3.87451 Alpha virt. eigenvalues -- 3.89515 3.91296 3.92614 3.93026 3.94787 Alpha virt. eigenvalues -- 3.97070 3.97380 3.97447 3.99043 4.00924 Alpha virt. eigenvalues -- 4.01022 4.02847 4.03675 4.05645 4.07460 Alpha virt. eigenvalues -- 4.08183 4.08358 4.09722 4.12206 4.13825 Alpha virt. eigenvalues -- 4.15117 4.16833 4.18187 4.18956 4.19933 Alpha virt. eigenvalues -- 4.20854 4.22150 4.24679 4.25943 4.27684 Alpha virt. eigenvalues -- 4.28774 4.30081 4.32255 4.33928 4.35128 Alpha virt. eigenvalues -- 4.35859 4.37930 4.38837 4.41874 4.43511 Alpha virt. eigenvalues -- 4.43885 4.44994 4.47218 4.48261 4.49766 Alpha virt. eigenvalues -- 4.50288 4.54149 4.55607 4.56272 4.57668 Alpha virt. eigenvalues -- 4.59855 4.61287 4.61514 4.62547 4.64078 Alpha virt. eigenvalues -- 4.64159 4.67097 4.68579 4.71267 4.71961 Alpha virt. eigenvalues -- 4.72772 4.75141 4.76755 4.80456 4.80873 Alpha virt. eigenvalues -- 4.82363 4.83717 4.85472 4.87547 4.90111 Alpha virt. eigenvalues -- 4.91686 4.93644 4.94649 4.97771 4.99062 Alpha virt. eigenvalues -- 4.99220 5.01399 5.02240 5.03549 5.04865 Alpha virt. eigenvalues -- 5.06977 5.07186 5.09675 5.09975 5.11511 Alpha virt. eigenvalues -- 5.13333 5.15262 5.17113 5.17627 5.18636 Alpha virt. eigenvalues -- 5.19659 5.21210 5.22988 5.23173 5.26852 Alpha virt. eigenvalues -- 5.29809 5.30614 5.32688 5.33841 5.34821 Alpha virt. eigenvalues -- 5.37103 5.40222 5.41437 5.45254 5.48105 Alpha virt. eigenvalues -- 5.48457 5.50908 5.53541 5.55770 5.56727 Alpha virt. eigenvalues -- 5.60706 5.63780 5.65846 5.67147 5.71804 Alpha virt. eigenvalues -- 5.75201 5.80072 5.81831 5.83162 5.87821 Alpha virt. eigenvalues -- 5.89274 5.93981 5.95481 5.96168 5.96602 Alpha virt. eigenvalues -- 6.01574 6.08071 6.10037 6.12669 6.19316 Alpha virt. eigenvalues -- 6.27221 6.27833 6.31158 6.33944 6.36436 Alpha virt. eigenvalues -- 6.40003 6.42074 6.47060 6.48019 6.51129 Alpha virt. eigenvalues -- 6.52612 6.54872 6.56934 6.57851 6.58958 Alpha virt. eigenvalues -- 6.60271 6.64275 6.68293 6.69962 6.74091 Alpha virt. eigenvalues -- 6.75531 6.80025 6.83344 6.85486 6.86474 Alpha virt. eigenvalues -- 6.89354 6.90451 6.93577 6.98897 7.00429 Alpha virt. eigenvalues -- 7.01584 7.03272 7.07321 7.09086 7.10800 Alpha virt. eigenvalues -- 7.14689 7.15139 7.17608 7.20182 7.24228 Alpha virt. eigenvalues -- 7.27404 7.34294 7.37180 7.44283 7.50069 Alpha virt. eigenvalues -- 7.54204 7.59565 7.63976 7.72649 7.81580 Alpha virt. eigenvalues -- 7.89869 7.97304 8.06689 8.20201 8.38053 Alpha virt. eigenvalues -- 8.47562 14.41776 14.98783 15.35831 15.74675 Alpha virt. eigenvalues -- 17.24374 17.81441 18.55206 18.73964 19.44463 Beta occ. eigenvalues -- -19.32691 -19.32386 -19.32307 -19.30002 -10.35952 Beta occ. eigenvalues -- -10.35440 -10.31099 -10.29215 -10.28761 -1.25117 Beta occ. eigenvalues -- -1.24083 -1.03728 -0.98317 -0.89579 -0.84827 Beta occ. eigenvalues -- -0.78865 -0.71499 -0.69027 -0.64809 -0.61283 Beta occ. eigenvalues -- -0.59349 -0.57370 -0.55810 -0.53104 -0.52452 Beta occ. eigenvalues -- -0.50251 -0.49177 -0.48730 -0.47637 -0.46408 Beta occ. eigenvalues -- -0.44727 -0.43041 -0.41465 -0.39900 -0.35996 Beta occ. eigenvalues -- -0.34241 Beta virt. eigenvalues -- -0.04464 0.02940 0.03411 0.03773 0.04515 Beta virt. eigenvalues -- 0.05175 0.05590 0.05854 0.06464 0.07251 Beta virt. eigenvalues -- 0.07836 0.08290 0.09103 0.10341 0.11091 Beta virt. eigenvalues -- 0.11271 0.11342 0.11761 0.12517 0.12671 Beta virt. eigenvalues -- 0.13403 0.14043 0.14243 0.14572 0.14842 Beta virt. eigenvalues -- 0.14935 0.15468 0.15781 0.16211 0.16664 Beta virt. eigenvalues -- 0.17112 0.18522 0.18713 0.19563 0.19991 Beta virt. eigenvalues -- 0.20482 0.20943 0.22028 0.22603 0.23059 Beta virt. eigenvalues -- 0.23425 0.24158 0.24406 0.24619 0.25766 Beta virt. eigenvalues -- 0.26108 0.26375 0.27071 0.27418 0.27784 Beta virt. eigenvalues -- 0.27882 0.28723 0.29180 0.29381 0.29998 Beta virt. eigenvalues -- 0.30952 0.31372 0.31701 0.32256 0.32838 Beta virt. eigenvalues -- 0.33560 0.33801 0.33913 0.34399 0.35065 Beta virt. eigenvalues -- 0.35800 0.36410 0.37210 0.37662 0.38288 Beta virt. eigenvalues -- 0.38729 0.39000 0.39447 0.39616 0.40014 Beta virt. eigenvalues -- 0.41037 0.41183 0.41524 0.41869 0.42348 Beta virt. eigenvalues -- 0.43015 0.43368 0.43895 0.44773 0.45357 Beta virt. eigenvalues -- 0.45764 0.46151 0.46196 0.46589 0.47116 Beta virt. eigenvalues -- 0.47263 0.47804 0.48703 0.49577 0.49783 Beta virt. eigenvalues -- 0.50129 0.50994 0.51687 0.52527 0.53145 Beta virt. eigenvalues -- 0.53363 0.53873 0.54333 0.54659 0.55799 Beta virt. eigenvalues -- 0.56017 0.56948 0.57324 0.57699 0.57948 Beta virt. eigenvalues -- 0.58136 0.58491 0.59812 0.60169 0.61616 Beta virt. eigenvalues -- 0.61865 0.62553 0.62858 0.63278 0.63930 Beta virt. eigenvalues -- 0.64510 0.65899 0.67028 0.67868 0.68557 Beta virt. eigenvalues -- 0.69574 0.70912 0.71643 0.72008 0.72610 Beta virt. eigenvalues -- 0.72999 0.74164 0.74678 0.74798 0.75770 Beta virt. eigenvalues -- 0.76321 0.77892 0.78499 0.79257 0.79799 Beta virt. eigenvalues -- 0.80112 0.80733 0.80861 0.81331 0.83028 Beta virt. eigenvalues -- 0.83583 0.84092 0.85236 0.85474 0.85810 Beta virt. eigenvalues -- 0.86335 0.87122 0.87795 0.88437 0.89076 Beta virt. eigenvalues -- 0.89898 0.90089 0.90871 0.91703 0.92581 Beta virt. eigenvalues -- 0.92996 0.94035 0.94196 0.95677 0.95751 Beta virt. eigenvalues -- 0.96299 0.96480 0.97161 0.98003 0.99236 Beta virt. eigenvalues -- 0.99546 1.00230 1.00652 1.01581 1.02222 Beta virt. eigenvalues -- 1.02860 1.03153 1.03563 1.04446 1.05102 Beta virt. eigenvalues -- 1.05458 1.06073 1.07119 1.07710 1.08266 Beta virt. eigenvalues -- 1.08671 1.09320 1.10158 1.10605 1.11277 Beta virt. eigenvalues -- 1.12470 1.13229 1.13990 1.14341 1.14621 Beta virt. eigenvalues -- 1.15228 1.15755 1.16526 1.16789 1.18020 Beta virt. eigenvalues -- 1.18760 1.19536 1.20199 1.21699 1.22773 Beta virt. eigenvalues -- 1.23001 1.24243 1.24645 1.25777 1.26055 Beta virt. eigenvalues -- 1.27561 1.28253 1.28510 1.29313 1.30382 Beta virt. eigenvalues -- 1.31740 1.32434 1.32914 1.33518 1.34390 Beta virt. eigenvalues -- 1.34567 1.36086 1.36969 1.37076 1.38060 Beta virt. eigenvalues -- 1.39680 1.39914 1.41492 1.41874 1.42911 Beta virt. eigenvalues -- 1.43613 1.44530 1.45096 1.46394 1.47122 Beta virt. eigenvalues -- 1.47947 1.49067 1.49648 1.50144 1.51188 Beta virt. eigenvalues -- 1.51598 1.52563 1.53122 1.53440 1.54061 Beta virt. eigenvalues -- 1.54347 1.55227 1.55935 1.56905 1.56989 Beta virt. eigenvalues -- 1.58384 1.59338 1.59626 1.60190 1.60914 Beta virt. eigenvalues -- 1.61717 1.63075 1.63411 1.64427 1.64977 Beta virt. eigenvalues -- 1.65139 1.66670 1.66770 1.67094 1.68283 Beta virt. eigenvalues -- 1.68830 1.69805 1.70523 1.71161 1.72203 Beta virt. eigenvalues -- 1.72793 1.72931 1.73862 1.74461 1.75685 Beta virt. eigenvalues -- 1.76562 1.77151 1.78110 1.79502 1.80855 Beta virt. eigenvalues -- 1.82388 1.82865 1.83526 1.84373 1.85170 Beta virt. eigenvalues -- 1.85648 1.86151 1.86844 1.87974 1.89806 Beta virt. eigenvalues -- 1.90180 1.90985 1.91522 1.93484 1.94278 Beta virt. eigenvalues -- 1.95223 1.96616 1.97360 1.98203 1.98711 Beta virt. eigenvalues -- 2.00803 2.01302 2.03500 2.04230 2.05942 Beta virt. eigenvalues -- 2.08077 2.08629 2.09699 2.10357 2.10725 Beta virt. eigenvalues -- 2.10971 2.12412 2.12921 2.14987 2.16070 Beta virt. eigenvalues -- 2.16498 2.17223 2.18289 2.18737 2.20128 Beta virt. eigenvalues -- 2.23003 2.23525 2.24631 2.25385 2.26794 Beta virt. eigenvalues -- 2.27819 2.29474 2.30957 2.32526 2.33372 Beta virt. eigenvalues -- 2.33969 2.35540 2.36166 2.37727 2.39555 Beta virt. eigenvalues -- 2.40865 2.42397 2.43875 2.44330 2.45490 Beta virt. eigenvalues -- 2.46231 2.48596 2.50248 2.50497 2.53823 Beta virt. eigenvalues -- 2.54471 2.56976 2.57777 2.58645 2.59169 Beta virt. eigenvalues -- 2.59768 2.60745 2.65457 2.66972 2.68891 Beta virt. eigenvalues -- 2.70040 2.71762 2.72800 2.74611 2.75367 Beta virt. eigenvalues -- 2.76512 2.80377 2.83328 2.83560 2.85826 Beta virt. eigenvalues -- 2.87123 2.89167 2.89582 2.92472 2.92679 Beta virt. eigenvalues -- 2.94369 2.96286 2.97034 2.97876 2.99260 Beta virt. eigenvalues -- 3.02009 3.05738 3.06016 3.06812 3.11637 Beta virt. eigenvalues -- 3.12052 3.15383 3.17906 3.18267 3.21971 Beta virt. eigenvalues -- 3.22257 3.23771 3.24940 3.26607 3.29076 Beta virt. eigenvalues -- 3.29910 3.31813 3.33004 3.33959 3.35745 Beta virt. eigenvalues -- 3.37989 3.39580 3.40665 3.41631 3.43364 Beta virt. eigenvalues -- 3.44598 3.45904 3.46302 3.47438 3.49034 Beta virt. eigenvalues -- 3.49522 3.50907 3.52556 3.52809 3.54610 Beta virt. eigenvalues -- 3.55169 3.56096 3.58536 3.59229 3.60041 Beta virt. eigenvalues -- 3.63043 3.63747 3.65760 3.66878 3.67676 Beta virt. eigenvalues -- 3.69401 3.71669 3.71867 3.72777 3.73490 Beta virt. eigenvalues -- 3.75340 3.76754 3.77605 3.78738 3.79722 Beta virt. eigenvalues -- 3.80981 3.82514 3.83601 3.85841 3.87598 Beta virt. eigenvalues -- 3.87771 3.89832 3.91632 3.92907 3.93352 Beta virt. eigenvalues -- 3.95204 3.97268 3.97601 3.97914 3.99285 Beta virt. eigenvalues -- 4.01108 4.01401 4.03189 4.03923 4.06016 Beta virt. eigenvalues -- 4.07688 4.08549 4.08896 4.09971 4.12602 Beta virt. eigenvalues -- 4.14378 4.15553 4.17055 4.18375 4.19197 Beta virt. eigenvalues -- 4.20255 4.21163 4.22446 4.25119 4.26287 Beta virt. eigenvalues -- 4.27965 4.29094 4.30462 4.32450 4.34283 Beta virt. eigenvalues -- 4.35341 4.36148 4.38166 4.39216 4.42050 Beta virt. eigenvalues -- 4.43760 4.44060 4.45197 4.47433 4.48578 Beta virt. eigenvalues -- 4.49898 4.50747 4.54285 4.55831 4.56451 Beta virt. eigenvalues -- 4.57892 4.60070 4.61398 4.61694 4.62756 Beta virt. eigenvalues -- 4.64168 4.64402 4.67260 4.68850 4.71620 Beta virt. eigenvalues -- 4.72127 4.73129 4.75281 4.77000 4.80723 Beta virt. eigenvalues -- 4.81536 4.82600 4.83900 4.85708 4.87809 Beta virt. eigenvalues -- 4.90538 4.92048 4.93822 4.94997 4.98034 Beta virt. eigenvalues -- 4.99180 4.99423 5.01575 5.02451 5.03716 Beta virt. eigenvalues -- 5.05134 5.07116 5.07451 5.09860 5.10243 Beta virt. eigenvalues -- 5.11703 5.13642 5.15431 5.17262 5.17969 Beta virt. eigenvalues -- 5.19019 5.19935 5.21332 5.23344 5.23440 Beta virt. eigenvalues -- 5.27010 5.29993 5.30752 5.33027 5.34294 Beta virt. eigenvalues -- 5.35037 5.37357 5.40438 5.41692 5.45711 Beta virt. eigenvalues -- 5.48446 5.48705 5.51202 5.53698 5.56008 Beta virt. eigenvalues -- 5.57058 5.61003 5.64243 5.66131 5.67314 Beta virt. eigenvalues -- 5.72277 5.75695 5.80492 5.82052 5.83630 Beta virt. eigenvalues -- 5.88264 5.89577 5.94129 5.95611 5.96433 Beta virt. eigenvalues -- 5.97062 6.01948 6.08136 6.10222 6.13012 Beta virt. eigenvalues -- 6.19422 6.27754 6.27917 6.31228 6.34571 Beta virt. eigenvalues -- 6.37620 6.40383 6.42626 6.47530 6.48280 Beta virt. eigenvalues -- 6.51431 6.52715 6.55026 6.57080 6.58237 Beta virt. eigenvalues -- 6.59192 6.61186 6.64444 6.68357 6.70623 Beta virt. eigenvalues -- 6.74618 6.76210 6.81165 6.83954 6.85515 Beta virt. eigenvalues -- 6.87288 6.89689 6.91108 6.93680 6.98983 Beta virt. eigenvalues -- 7.00537 7.02133 7.03982 7.08736 7.09473 Beta virt. eigenvalues -- 7.10882 7.15237 7.16850 7.18483 7.22427 Beta virt. eigenvalues -- 7.24679 7.27572 7.35270 7.37358 7.45667 Beta virt. eigenvalues -- 7.50264 7.55460 7.59901 7.65786 7.72775 Beta virt. eigenvalues -- 7.82576 7.90057 7.99465 8.07974 8.20275 Beta virt. eigenvalues -- 8.38086 8.48072 14.43063 14.98901 15.36118 Beta virt. eigenvalues -- 15.74712 17.24618 17.81478 18.55971 18.74055 Beta virt. eigenvalues -- 19.44499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.109935 0.369349 0.470180 0.363323 -0.274666 -0.087432 2 H 0.369349 0.344366 -0.015865 -0.003965 0.003341 0.001949 3 H 0.470180 -0.015865 0.452204 -0.022769 -0.086146 -0.058244 4 H 0.363323 -0.003965 -0.022769 0.429244 0.009949 0.009793 5 C -0.274666 0.003341 -0.086146 0.009949 5.958567 0.454310 6 H -0.087432 0.001949 -0.058244 0.009793 0.454310 0.638634 7 C 0.033337 0.013322 0.034143 -0.067668 -0.328066 -0.173293 8 H 0.001775 -0.016551 0.011739 -0.025354 -0.041089 -0.009878 9 C -0.016652 0.004859 0.003518 0.001351 -0.030962 -0.065890 10 H 0.010051 0.000613 0.000431 0.000988 0.039857 -0.007839 11 H -0.006682 -0.000546 0.003624 -0.003548 -0.115551 -0.025661 12 C 0.007974 0.000193 -0.002181 0.004678 -0.028884 0.007854 13 H 0.007436 0.000841 -0.001481 0.004556 0.005420 0.004886 14 H -0.001778 -0.000172 -0.000010 -0.000895 -0.000908 -0.000073 15 H 0.000359 -0.000070 -0.000182 -0.000328 -0.011301 0.000339 16 O 0.079973 -0.005896 0.022804 0.017009 -0.116555 -0.112997 17 O -0.013440 0.000526 -0.000044 -0.001953 -0.104244 -0.013046 18 H 0.003418 -0.005263 0.001324 -0.000193 0.016689 0.009871 19 O 0.004466 -0.002739 -0.008578 0.009932 0.160199 0.068137 20 O 0.007480 -0.001627 0.006927 -0.001557 -0.029101 -0.018971 7 8 9 10 11 12 1 C 0.033337 0.001775 -0.016652 0.010051 -0.006682 0.007974 2 H 0.013322 -0.016551 0.004859 0.000613 -0.000546 0.000193 3 H 0.034143 0.011739 0.003518 0.000431 0.003624 -0.002181 4 H -0.067668 -0.025354 0.001351 0.000988 -0.003548 0.004678 5 C -0.328066 -0.041089 -0.030962 0.039857 -0.115551 -0.028884 6 H -0.173293 -0.009878 -0.065890 -0.007839 -0.025661 0.007854 7 C 6.710629 0.315070 -0.539726 -0.270731 0.095229 0.057070 8 H 0.315070 0.611371 -0.127715 0.006335 -0.025945 0.011157 9 C -0.539726 -0.127715 6.851449 0.368040 0.227677 -0.073921 10 H -0.270731 0.006335 0.368040 0.816961 -0.143191 -0.109025 11 H 0.095229 -0.025945 0.227677 -0.143191 0.613362 -0.023278 12 C 0.057070 0.011157 -0.073921 -0.109025 -0.023278 5.850904 13 H -0.014759 -0.005834 -0.051893 0.024165 -0.050956 0.339587 14 H 0.004167 0.004041 -0.000296 -0.021153 -0.001901 0.419560 15 H 0.011976 -0.015472 0.013936 -0.029310 0.020703 0.406859 16 O 0.007017 -0.009569 0.060242 0.019741 -0.038120 0.006815 17 O 0.114241 0.001348 -0.292159 -0.036286 0.052645 0.022107 18 H -0.018679 0.011180 -0.002190 -0.002092 -0.000683 0.001073 19 O -0.536333 -0.038201 0.122133 0.061650 -0.009834 0.004553 20 O -0.026498 -0.042910 -0.005421 -0.018509 0.005659 0.001447 13 14 15 16 17 18 1 C 0.007436 -0.001778 0.000359 0.079973 -0.013440 0.003418 2 H 0.000841 -0.000172 -0.000070 -0.005896 0.000526 -0.005263 3 H -0.001481 -0.000010 -0.000182 0.022804 -0.000044 0.001324 4 H 0.004556 -0.000895 -0.000328 0.017009 -0.001953 -0.000193 5 C 0.005420 -0.000908 -0.011301 -0.116555 -0.104244 0.016689 6 H 0.004886 -0.000073 0.000339 -0.112997 -0.013046 0.009871 7 C -0.014759 0.004167 0.011976 0.007017 0.114241 -0.018679 8 H -0.005834 0.004041 -0.015472 -0.009569 0.001348 0.011180 9 C -0.051893 -0.000296 0.013936 0.060242 -0.292159 -0.002190 10 H 0.024165 -0.021153 -0.029310 0.019741 -0.036286 -0.002092 11 H -0.050956 -0.001901 0.020703 -0.038120 0.052645 -0.000683 12 C 0.339587 0.419560 0.406859 0.006815 0.022107 0.001073 13 H 0.405601 -0.018812 -0.019233 0.001210 0.022733 -0.000112 14 H -0.018812 0.383754 0.015490 0.006326 -0.012767 0.000159 15 H -0.019233 0.015490 0.379799 -0.000045 0.000227 0.000041 16 O 0.001210 0.006326 -0.000045 8.816184 -0.260561 0.000879 17 O 0.022733 -0.012767 0.000227 -0.260561 9.085240 0.000285 18 H -0.000112 0.000159 0.000041 0.000879 0.000285 0.625340 19 O 0.004043 -0.002315 -0.002539 0.001545 -0.011225 0.022747 20 O -0.000845 0.000215 0.000535 0.002746 0.002760 0.179089 19 20 1 C 0.004466 0.007480 2 H -0.002739 -0.001627 3 H -0.008578 0.006927 4 H 0.009932 -0.001557 5 C 0.160199 -0.029101 6 H 0.068137 -0.018971 7 C -0.536333 -0.026498 8 H -0.038201 -0.042910 9 C 0.122133 -0.005421 10 H 0.061650 -0.018509 11 H -0.009834 0.005659 12 C 0.004553 0.001447 13 H 0.004043 -0.000845 14 H -0.002315 0.000215 15 H -0.002539 0.000535 16 O 0.001545 0.002746 17 O -0.011225 0.002760 18 H 0.022747 0.179089 19 O 8.887978 -0.190956 20 O -0.190956 8.422940 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.011453 -0.003517 0.002314 0.002013 -0.024360 0.005093 2 H -0.003517 0.000238 0.000838 -0.001455 0.007137 -0.001693 3 H 0.002314 0.000838 -0.002855 0.000342 -0.001521 0.000448 4 H 0.002013 -0.001455 0.000342 0.001840 -0.008560 0.001804 5 C -0.024360 0.007137 -0.001521 -0.008560 0.118278 -0.024209 6 H 0.005093 -0.001693 0.000448 0.001804 -0.024209 0.011044 7 C 0.011493 -0.002068 0.000458 0.003364 -0.027665 0.014120 8 H -0.003819 0.000005 0.000031 -0.000509 0.000146 0.000392 9 C -0.010346 0.000959 -0.000159 -0.003794 0.039552 -0.018786 10 H -0.001572 0.000018 0.000006 -0.000279 0.000252 -0.000666 11 H 0.001131 0.000003 -0.000327 0.000242 0.001667 -0.002496 12 C -0.000961 -0.000163 0.000106 0.000544 -0.002437 0.000918 13 H 0.000038 -0.000067 0.000038 0.000307 -0.002247 0.000080 14 H 0.000056 0.000021 0.000020 -0.000039 0.000924 -0.000079 15 H -0.000326 -0.000003 -0.000006 -0.000150 0.001189 0.000158 16 O 0.001959 -0.000611 -0.000025 0.000080 -0.018750 0.001321 17 O 0.008426 -0.000387 -0.000072 0.002325 -0.010726 0.010853 18 H 0.000504 -0.000033 -0.000001 0.000073 -0.001082 0.000500 19 O -0.002139 0.000507 -0.000061 -0.000488 0.005941 -0.002913 20 O 0.000444 -0.000082 0.000030 0.000108 -0.000399 0.000501 7 8 9 10 11 12 1 C 0.011493 -0.003819 -0.010346 -0.001572 0.001131 -0.000961 2 H -0.002068 0.000005 0.000959 0.000018 0.000003 -0.000163 3 H 0.000458 0.000031 -0.000159 0.000006 -0.000327 0.000106 4 H 0.003364 -0.000509 -0.003794 -0.000279 0.000242 0.000544 5 C -0.027665 0.000146 0.039552 0.000252 0.001667 -0.002437 6 H 0.014120 0.000392 -0.018786 -0.000666 -0.002496 0.000918 7 C -0.017888 0.013571 -0.073247 0.001396 -0.004739 0.013588 8 H 0.013571 0.017566 -0.002834 -0.000353 -0.000967 0.000375 9 C -0.073247 -0.002834 0.788329 0.044484 -0.004820 -0.024788 10 H 0.001396 -0.000353 0.044484 -0.062186 0.011106 0.002740 11 H -0.004739 -0.000967 -0.004820 0.011106 -0.106456 0.003425 12 C 0.013588 0.000375 -0.024788 0.002740 0.003425 -0.001917 13 H 0.002890 -0.000247 0.001608 -0.002075 0.003002 -0.001646 14 H -0.000270 -0.000057 -0.002837 0.001283 0.001661 0.003954 15 H 0.000377 0.000837 -0.004366 0.001789 -0.001718 0.008556 16 O -0.006100 0.000906 0.040110 -0.000590 0.000596 -0.004081 17 O 0.028061 -0.000160 -0.154373 -0.007376 -0.016153 0.003133 18 H 0.000214 -0.000233 -0.000431 -0.000060 0.000146 0.000033 19 O 0.002304 -0.000851 0.001618 0.003054 -0.001491 -0.000576 20 O -0.001031 -0.000302 0.000270 -0.000149 0.000272 0.000261 13 14 15 16 17 18 1 C 0.000038 0.000056 -0.000326 0.001959 0.008426 0.000504 2 H -0.000067 0.000021 -0.000003 -0.000611 -0.000387 -0.000033 3 H 0.000038 0.000020 -0.000006 -0.000025 -0.000072 -0.000001 4 H 0.000307 -0.000039 -0.000150 0.000080 0.002325 0.000073 5 C -0.002247 0.000924 0.001189 -0.018750 -0.010726 -0.001082 6 H 0.000080 -0.000079 0.000158 0.001321 0.010853 0.000500 7 C 0.002890 -0.000270 0.000377 -0.006100 0.028061 0.000214 8 H -0.000247 -0.000057 0.000837 0.000906 -0.000160 -0.000233 9 C 0.001608 -0.002837 -0.004366 0.040110 -0.154373 -0.000431 10 H -0.002075 0.001283 0.001789 -0.000590 -0.007376 -0.000060 11 H 0.003002 0.001661 -0.001718 0.000596 -0.016153 0.000146 12 C -0.001646 0.003954 0.008556 -0.004081 0.003133 0.000033 13 H 0.001306 0.001706 0.001474 -0.003142 0.001614 -0.000007 14 H 0.001706 -0.003603 0.000908 0.000474 -0.001433 -0.000007 15 H 0.001474 0.000908 0.010213 0.000118 0.000676 0.000001 16 O -0.003142 0.000474 0.000118 0.099315 -0.044890 -0.000010 17 O 0.001614 -0.001433 0.000676 -0.044890 0.563439 0.000164 18 H -0.000007 -0.000007 0.000001 -0.000010 0.000164 -0.000470 19 O 0.000083 0.000027 -0.000055 -0.000142 -0.001019 -0.000440 20 O -0.000026 -0.000009 0.000019 -0.000009 0.000124 0.000832 19 20 1 C -0.002139 0.000444 2 H 0.000507 -0.000082 3 H -0.000061 0.000030 4 H -0.000488 0.000108 5 C 0.005941 -0.000399 6 H -0.002913 0.000501 7 C 0.002304 -0.001031 8 H -0.000851 -0.000302 9 C 0.001618 0.000270 10 H 0.003054 -0.000149 11 H -0.001491 0.000272 12 C -0.000576 0.000261 13 H 0.000083 -0.000026 14 H 0.000027 -0.000009 15 H -0.000055 0.000019 16 O -0.000142 -0.000009 17 O -0.001019 0.000124 18 H -0.000440 0.000832 19 O 0.001597 0.000049 20 O 0.000049 -0.000310 Mulliken charges and spin densities: 1 2 1 C -1.068405 -0.002114 2 H 0.313333 -0.000352 3 H 0.188607 -0.000396 4 H 0.277404 -0.002232 5 C 0.519142 0.053131 6 H 0.377550 -0.003610 7 C 0.579552 -0.041170 8 H 0.384501 0.023496 9 C -0.446382 0.616150 10 H 0.289306 -0.009178 11 H 0.426996 -0.115914 12 C -0.904543 0.001063 13 H 0.343447 0.004689 14 H 0.227367 0.002699 15 H 0.228215 0.019691 16 O -0.498750 0.066529 17 O -0.556387 0.382228 18 H 0.157115 -0.000306 19 O -0.544665 0.005004 20 O -0.293405 0.000593 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.289061 -0.005094 5 C 0.896693 0.049521 7 C 0.964053 -0.017674 9 C -0.157076 0.606972 12 C -0.105513 0.028142 16 O -0.498750 0.066529 17 O -0.129391 0.266314 19 O -0.544665 0.005004 20 O -0.136290 0.000287 Electronic spatial extent (au): = 1269.9198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2349 Y= -0.5121 Z= 1.0569 Tot= 1.7042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2557 YY= -56.4352 ZZ= -54.4655 XY= 8.2370 XZ= -5.7537 YZ= 1.3077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7964 YY= -1.3831 ZZ= 0.5867 XY= 8.2370 XZ= -5.7537 YZ= 1.3077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7156 YYY= 1.7833 ZZZ= -4.5775 XYY= -0.2579 XXY= -0.8814 XXZ= -11.8091 XZZ= 9.8148 YZZ= -2.6180 YYZ= -0.3455 XYZ= -2.5633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.6296 YYYY= -550.3027 ZZZZ= -272.8008 XXXY= 6.2618 XXXZ= -44.6361 YYYX= -1.5533 YYYZ= -0.9842 ZZZX= -8.5312 ZZZY= 0.3454 XXYY= -230.5539 XXZZ= -161.1303 YYZZ= -136.5085 XXYZ= 8.0277 YYXZ= 0.5753 ZZXY= -4.3776 N-N= 5.156833143701D+02 E-N=-2.198339439493D+03 KE= 4.949849652758D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00176 -1.98278 -0.70750 -0.66138 2 H(1) -0.00018 -0.78389 -0.27971 -0.26148 3 H(1) 0.00003 0.13560 0.04838 0.04523 4 H(1) -0.00004 -0.16421 -0.05859 -0.05477 5 C(13) 0.00257 2.88724 1.03024 0.96308 6 H(1) 0.00247 11.02406 3.93366 3.67723 7 C(13) -0.00054 -0.61249 -0.21855 -0.20430 8 H(1) 0.01215 54.30751 19.37827 18.11504 9 C(13) 0.07548 84.85301 30.27766 28.30392 10 H(1) -0.00336 -15.01206 -5.35668 -5.00748 11 H(1) -0.02328 -104.07664 -37.13713 -34.71623 12 C(13) -0.00529 -5.94766 -2.12227 -1.98393 13 H(1) 0.00490 21.89378 7.81225 7.30298 14 H(1) 0.00130 5.82519 2.07857 1.94307 15 H(1) 0.01678 75.00418 26.76336 25.01870 16 O(17) 0.02003 -12.14111 -4.33225 -4.04984 17 O(17) 0.03486 -21.13285 -7.54073 -7.04916 18 H(1) 0.00007 0.31379 0.11197 0.10467 19 O(17) 0.00296 -1.79434 -0.64027 -0.59853 20 O(17) 0.00124 -0.75284 -0.26863 -0.25112 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000007 -0.000108 0.000114 2 Atom 0.001238 -0.000545 -0.000692 3 Atom -0.000017 0.000976 -0.000959 4 Atom -0.001691 0.000115 0.001576 5 Atom -0.016794 0.038755 -0.021961 6 Atom 0.007299 -0.003108 -0.004191 7 Atom 0.003508 -0.002010 -0.001498 8 Atom 0.002270 -0.005513 0.003243 9 Atom -0.194323 0.066424 0.127899 10 Atom -0.037951 0.030616 0.007335 11 Atom -0.101044 0.124720 -0.023677 12 Atom -0.009458 -0.002850 0.012308 13 Atom -0.003014 -0.003239 0.006253 14 Atom 0.007374 -0.003594 -0.003780 15 Atom -0.002547 -0.003962 0.006509 16 Atom -0.161000 0.278943 -0.117943 17 Atom -0.907556 1.234397 -0.326841 18 Atom 0.003164 -0.001583 -0.001580 19 Atom 0.009917 0.001855 -0.011772 20 Atom 0.007114 -0.004258 -0.002856 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002147 0.002813 0.001608 2 Atom 0.002041 0.002234 0.000872 3 Atom 0.002527 0.001806 0.001889 4 Atom 0.001351 0.002481 0.002522 5 Atom -0.005103 0.010298 -0.017210 6 Atom 0.003712 -0.002188 -0.000850 7 Atom -0.007724 0.015876 -0.014215 8 Atom 0.001250 0.006675 0.001369 9 Atom -0.253640 0.273635 -0.443010 10 Atom -0.015046 0.007401 0.025137 11 Atom -0.049953 0.039665 -0.134431 12 Atom 0.002724 -0.011117 -0.016625 13 Atom -0.003648 -0.007994 0.004763 14 Atom 0.005315 -0.006428 -0.003603 15 Atom 0.000103 -0.002838 -0.005640 16 Atom 0.110597 -0.064453 -0.267838 17 Atom -0.061415 0.029061 -1.102323 18 Atom -0.000220 -0.000757 -0.000180 19 Atom -0.002670 -0.008091 0.009014 20 Atom -0.003430 -0.000771 -0.001258 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.385 -0.137 -0.128 0.7684 -0.2558 -0.5866 1 C(13) Bbb -0.0016 -0.209 -0.075 -0.070 -0.1448 0.8234 -0.5487 Bcc 0.0044 0.594 0.212 0.198 0.6234 0.5066 0.5957 Baa -0.0023 -1.249 -0.446 -0.417 -0.6398 0.4120 0.6488 2 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 -0.1004 0.7921 -0.6021 Bcc 0.0038 2.032 0.725 0.678 0.7620 0.4503 0.4654 Baa -0.0024 -1.258 -0.449 -0.420 -0.6588 0.0752 0.7486 3 H(1) Bbb -0.0020 -1.056 -0.377 -0.352 -0.4790 0.7253 -0.4944 Bcc 0.0043 2.315 0.826 0.772 0.5802 0.6843 0.4418 Baa -0.0030 -1.616 -0.577 -0.539 0.8794 0.0040 -0.4761 4 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.2550 0.8483 -0.4640 Bcc 0.0047 2.507 0.895 0.836 0.4020 0.5295 0.7470 Baa -0.0318 -4.263 -1.521 -1.422 -0.5194 0.1669 0.8381 5 C(13) Bbb -0.0125 -1.674 -0.597 -0.558 0.8453 0.2439 0.4753 Bcc 0.0442 5.937 2.119 1.981 -0.1250 0.9553 -0.2678 Baa -0.0047 -2.488 -0.888 -0.830 0.0474 0.3894 0.9198 6 H(1) Bbb -0.0042 -2.264 -0.808 -0.755 -0.3463 0.8702 -0.3505 Bcc 0.0089 4.752 1.696 1.585 0.9369 0.3019 -0.1761 Baa -0.0184 -2.472 -0.882 -0.825 -0.3910 0.4905 0.7788 7 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 0.6846 0.7206 -0.1101 Bcc 0.0256 3.435 1.226 1.146 0.6152 -0.4901 0.6175 Baa -0.0057 -3.062 -1.093 -1.021 -0.0756 0.9926 -0.0951 8 H(1) Bbb -0.0039 -2.100 -0.749 -0.700 0.7332 -0.0093 -0.6799 Bcc 0.0097 5.162 1.842 1.722 0.6758 0.1211 0.7271 Baa -0.3508 -47.070 -16.796 -15.701 0.8857 0.0480 -0.4618 9 C(13) Bbb -0.3466 -46.509 -16.595 -15.514 0.2581 0.7759 0.5756 Bcc 0.6974 93.579 33.391 31.214 0.3860 -0.6290 0.6748 Baa -0.0445 -23.755 -8.476 -7.924 0.9247 0.2737 -0.2646 10 H(1) Bbb -0.0031 -1.642 -0.586 -0.548 0.3658 -0.4460 0.8168 Bcc 0.0476 25.397 9.062 8.471 -0.1055 0.8521 0.5126 Baa -0.1184 -63.181 -22.545 -21.075 0.8566 -0.1035 -0.5055 11 H(1) Bbb -0.0982 -52.411 -18.701 -17.482 0.4777 0.5297 0.7009 Bcc 0.2166 115.591 41.246 38.557 -0.1952 0.8419 -0.5031 Baa -0.0167 -2.246 -0.802 -0.749 0.6416 0.5337 0.5510 12 C(13) Bbb -0.0096 -1.284 -0.458 -0.428 0.7093 -0.6863 -0.1611 Bcc 0.0263 3.530 1.260 1.178 -0.2921 -0.4942 0.8188 Baa -0.0078 -4.186 -1.494 -1.396 0.8731 0.2759 0.4019 13 H(1) Bbb -0.0052 -2.770 -0.988 -0.924 -0.0845 0.8976 -0.4326 Bcc 0.0130 6.956 2.482 2.320 -0.4801 0.3438 0.8071 Baa -0.0074 -3.968 -1.416 -1.324 0.1590 0.5491 0.8205 14 H(1) Bbb -0.0053 -2.843 -1.014 -0.948 -0.5194 0.7533 -0.4035 Bcc 0.0128 6.811 2.430 2.272 0.8396 0.3620 -0.4050 Baa -0.0067 -3.582 -1.278 -1.195 0.2691 0.8637 0.4262 15 H(1) Bbb -0.0028 -1.514 -0.540 -0.505 0.9389 -0.3338 0.0837 Bcc 0.0095 5.095 1.818 1.700 -0.2145 -0.3776 0.9008 Baa -0.2537 18.360 6.551 6.124 0.1137 0.4274 0.8969 16 O(17) Bbb -0.1872 13.548 4.834 4.519 0.9716 -0.2365 -0.0105 Bcc 0.4410 -31.908 -11.386 -10.643 0.2077 0.8726 -0.4421 Baa -0.9097 65.826 23.488 21.957 0.9824 0.1068 0.1530 17 O(17) Bbb -0.8965 64.870 23.147 21.638 -0.1849 0.4473 0.8751 Bcc 1.8062 -130.696 -46.636 -43.596 -0.0250 0.8880 -0.4592 Baa -0.0019 -0.994 -0.355 -0.332 0.1438 0.6133 0.7767 18 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.0630 0.7889 -0.6113 Bcc 0.0033 1.755 0.626 0.585 0.9876 -0.0390 -0.1521 Baa -0.0177 1.278 0.456 0.426 0.2257 -0.3828 0.8958 19 O(17) Bbb 0.0025 -0.181 -0.065 -0.060 0.5311 0.8192 0.2163 Bcc 0.0152 -1.097 -0.391 -0.366 0.8167 -0.4270 -0.3883 Baa -0.0059 0.426 0.152 0.142 0.2544 0.8682 0.4260 20 O(17) Bbb -0.0022 0.159 0.057 0.053 -0.0799 -0.4201 0.9039 Bcc 0.0081 -0.585 -0.209 -0.195 0.9638 -0.2640 -0.0375 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.0299059959,1.6932007179,1.0620111204\H,2.0367725367,1. 313355621,1.2221517412\H,1.0813084998,2.7549957637,0.8282392725\H,0.46 08499489,1.566617836,1.9836893751\C,0.3785215941,0.9300968182,-0.06882 24483\H,0.9161858622,1.0698261436,-1.0106958633\C,0.3023194665,-0.6152 536534,0.1804575404\H,0.5563176024,-0.8092503952,1.2295015109\C,-1.048 789504,-1.1982645478,-0.130734852\H,-0.9952668985,-2.0999446973,-0.734 5560444\H,-1.4986563599,-0.2433076281,-0.9741550252\C,-2.0474665007,-1 .2136239491,0.9906657053\H,-2.1724973974,-0.2163979369,1.4142772362\H, -3.0181828704,-1.5657269766,0.6473804362\H,-1.7115478734,-1.877193394, 1.7936825548\O,-0.9217908632,1.4664608617,-0.2177143607\O,-1.506933058 2,0.8786533967,-1.327994792\H,2.8635541877,-0.561560238,-1.1117808638\ O,1.2199885346,-1.3176935065,-0.6421496105\O,2.5355900967,-0.902799236 ,-0.2742676325\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8174897\S2= 0.758138\S2-1=0.\S2A=0.750038\RMSD=9.258e-09\RMSF=2.460e-06\Dipole=0.4 882982,-0.2436294,0.3895652\Quadrupole=0.9310701,-1.7267235,0.7956534, 6.2321055,-3.9610896,0.8809289\PG=C01 [X(C5H11O4)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 5 days 21 hours 12 minutes 58.8 seconds. File lengths (MBytes): RWF= 1346 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 17:04:11 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts44.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.0299059959,1.6932007179,1.0620111204 H,0,2.0367725367,1.313355621,1.2221517412 H,0,1.0813084998,2.7549957637,0.8282392725 H,0,0.4608499489,1.566617836,1.9836893751 C,0,0.3785215941,0.9300968182,-0.0688224483 H,0,0.9161858622,1.0698261436,-1.0106958633 C,0,0.3023194665,-0.6152536534,0.1804575404 H,0,0.5563176024,-0.8092503952,1.2295015109 C,0,-1.048789504,-1.1982645478,-0.130734852 H,0,-0.9952668985,-2.0999446973,-0.7345560444 H,0,-1.4986563599,-0.2433076281,-0.9741550252 C,0,-2.0474665007,-1.2136239491,0.9906657053 H,0,-2.1724973974,-0.2163979369,1.4142772362 H,0,-3.0181828704,-1.5657269766,0.6473804362 H,0,-1.7115478734,-1.877193394,1.7936825548 O,0,-0.9217908632,1.4664608617,-0.2177143607 O,0,-1.5069330582,0.8786533967,-1.327994792 H,0,2.8635541877,-0.561560238,-1.1117808638 O,0,1.2199885346,-1.3176935065,-0.6421496105 O,0,2.5355900967,-0.902799236,-0.2742676325 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) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5118 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0935 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5672 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4144 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0967 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5041 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4185 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5017 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1765 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0882 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3859 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.962 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4277 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1771 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5405 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4281 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6259 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6166 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4116 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.5888 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.5604 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.4654 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.6735 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.2336 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.2407 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.3808 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.1407 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.3827 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.7189 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.4994 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.6165 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 113.1049 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 116.5421 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 116.0577 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.9113 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.1603 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.485 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.4283 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.7312 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.0025 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.1584 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.2398 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.6256 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.1224 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.4176 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 58.1915 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 179.6882 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.9036 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 178.5127 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -59.9906 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.1752 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -61.2157 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.281 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 11.6032 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 133.5184 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -107.6831 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 134.9448 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -103.14 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 15.6585 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -107.7608 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 14.1544 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 132.9528 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 174.4558 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 54.3679 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -61.9557 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 132.6765 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -88.9964 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -106.1612 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 32.166 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) 10.5931 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 148.9202 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 63.1534 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -56.0622 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -173.6398 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 53.9927 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 174.708 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -65.3989 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -168.9089 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -48.1936 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 71.6994 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 61.3406 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -121.6963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029906 1.693201 1.062011 2 1 0 2.036773 1.313356 1.222152 3 1 0 1.081308 2.754996 0.828239 4 1 0 0.460850 1.566618 1.983689 5 6 0 0.378522 0.930097 -0.068822 6 1 0 0.916186 1.069826 -1.010696 7 6 0 0.302319 -0.615254 0.180458 8 1 0 0.556318 -0.809250 1.229502 9 6 0 -1.048790 -1.198265 -0.130735 10 1 0 -0.995267 -2.099945 -0.734556 11 1 0 -1.498656 -0.243308 -0.974155 12 6 0 -2.047467 -1.213624 0.990666 13 1 0 -2.172497 -0.216398 1.414277 14 1 0 -3.018183 -1.565727 0.647380 15 1 0 -1.711548 -1.877193 1.793683 16 8 0 -0.921791 1.466461 -0.217714 17 8 0 -1.506933 0.878653 -1.327995 18 1 0 2.863554 -0.561560 -1.111781 19 8 0 1.219989 -1.317694 -0.642150 20 8 0 2.535590 -0.902799 -0.274268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087983 0.000000 3 H 1.088439 1.773811 0.000000 4 H 1.090568 1.768506 1.769824 0.000000 5 C 1.511758 2.136188 2.151484 2.150521 0.000000 6 H 2.167405 2.510105 2.499749 3.069279 1.093496 7 C 2.575943 2.795172 3.519237 2.835020 1.567181 8 H 2.552372 2.587906 3.624980 2.494527 2.177748 9 C 3.755554 4.202289 4.591864 3.793992 2.563391 10 H 4.660143 4.967151 5.506809 4.790910 3.392882 11 H 3.780167 4.443672 4.346800 3.983006 2.391715 12 C 4.233786 4.808349 5.056239 3.873950 3.406387 13 H 3.745136 4.482746 4.445208 3.230773 3.165712 14 H 5.213401 5.845687 5.958791 4.868365 4.275475 15 H 4.560551 4.955417 5.494479 4.076181 3.964618 16 O 2.344830 3.293896 2.601297 2.601520 1.414450 17 O 3.579269 4.387489 3.856034 3.913147 2.267841 18 H 3.629268 3.105820 4.235519 4.459155 3.080291 19 O 3.464936 3.326436 4.332213 3.973735 2.467657 20 O 3.285109 2.720190 4.087777 3.937123 2.838073 6 7 8 9 10 6 H 0.000000 7 C 2.152945 0.000000 8 H 2.946000 1.096651 0.000000 9 C 3.127250 1.504074 2.139613 0.000000 10 H 3.711786 2.173773 2.816173 1.086504 0.000000 11 H 2.749021 2.171402 3.065830 1.351177 1.938533 12 C 4.242974 2.556556 2.645799 1.501709 2.206599 13 H 4.132170 2.793943 2.798580 2.147986 3.090486 14 H 5.017431 3.485277 3.699753 2.149186 2.507454 15 H 4.842979 2.872394 2.569439 2.145594 2.637170 16 O 2.040661 2.447554 3.075402 2.669168 3.604410 17 O 2.451271 2.789369 3.694159 2.440679 3.079938 18 H 2.542417 2.869266 3.296406 4.083415 4.171262 19 O 2.434825 1.418528 2.049891 2.328768 2.351130 20 O 2.656322 2.297162 2.487487 3.599400 3.756591 11 12 13 14 15 11 H 0.000000 12 C 2.259032 0.000000 13 H 2.481813 1.090660 0.000000 14 H 2.585949 1.088169 1.767485 0.000000 15 H 3.221154 1.094533 1.764841 1.765875 0.000000 16 O 1.956600 3.148044 2.657005 3.786477 3.981138 17 O 1.176464 3.169541 3.026908 3.487259 4.169104 18 H 4.375969 5.381783 5.644637 6.220758 5.577111 19 O 2.942034 3.654200 4.117123 4.436948 3.852301 20 O 4.147278 4.764565 5.048606 5.668624 4.823281 16 17 18 19 20 16 O 0.000000 17 O 1.385869 0.000000 18 H 4.386463 4.606748 0.000000 19 O 3.538203 3.567972 1.869117 0.000000 20 O 4.191667 4.541575 0.961994 1.427684 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 0.894648 1.817082 1.045676 2 1 0 1.912757 1.495882 1.255415 3 1 0 0.902049 2.868919 0.765883 4 1 0 0.300884 1.702230 1.953196 5 6 0 0.320993 0.973513 -0.069996 6 1 0 0.883477 1.099017 -0.999293 7 6 0 0.311984 -0.561379 0.246360 8 1 0 0.538681 -0.696402 1.310794 9 6 0 -0.997353 -1.224849 -0.081787 10 1 0 -0.878842 -2.148138 -0.642131 11 1 0 -1.463963 -0.331484 -0.981707 12 6 0 -2.032331 -1.241704 1.006178 13 1 0 -2.220658 -0.234546 1.379947 14 1 0 -2.972159 -1.656980 0.647875 15 1 0 -1.692337 -1.851843 1.848874 16 8 0 -0.998090 1.436563 -0.285105 17 8 0 -1.514920 0.772139 -1.386040 18 1 0 2.910746 -0.434854 -0.963232 19 8 0 1.290906 -1.251791 -0.513418 20 8 0 2.571070 -0.755384 -0.122213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8651333 1.3504040 1.0376602 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.6955047461 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.6833143701 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts44.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 = 0.7581 S= 0.5041 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) = -497.817489661 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 0.12295941D+03 **** Warning!!: The largest beta MO coefficient is 0.12292842D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.61D+01 3.14D+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= 1.11D+01 5.68D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.43D-01 1.44D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-02 1.20D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-04 1.20D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D-06 1.21D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-08 1.59D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.73D-10 1.49D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.64D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-14 9.44D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.54D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 87.96 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 -- -19.32695 -19.32585 -19.32308 -19.31053 -10.35936 Alpha occ. eigenvalues -- -10.35479 -10.31848 -10.29199 -10.28758 -1.25595 Alpha occ. eigenvalues -- -1.24896 -1.03855 -1.00024 -0.90753 -0.85400 Alpha occ. eigenvalues -- -0.79069 -0.72190 -0.70216 -0.65252 -0.62359 Alpha occ. eigenvalues -- -0.60025 -0.58461 -0.56204 -0.53568 -0.52636 Alpha occ. eigenvalues -- -0.51209 -0.50596 -0.48997 -0.48234 -0.47003 Alpha occ. eigenvalues -- -0.45518 -0.43746 -0.42113 -0.41378 -0.36503 Alpha occ. eigenvalues -- -0.36025 -0.30424 Alpha virt. eigenvalues -- 0.02857 0.03230 0.03684 0.04360 0.05058 Alpha virt. eigenvalues -- 0.05417 0.05781 0.06239 0.07155 0.07781 Alpha virt. eigenvalues -- 0.08081 0.09028 0.10239 0.10925 0.11174 Alpha virt. eigenvalues -- 0.11219 0.11602 0.12354 0.12585 0.13295 Alpha virt. eigenvalues -- 0.13849 0.14052 0.14339 0.14719 0.14812 Alpha virt. eigenvalues -- 0.15312 0.15632 0.16062 0.16532 0.16944 Alpha virt. eigenvalues -- 0.18339 0.18617 0.19436 0.19744 0.20340 Alpha virt. eigenvalues -- 0.20759 0.21819 0.22447 0.22924 0.23228 Alpha virt. eigenvalues -- 0.23934 0.24260 0.24468 0.25580 0.25968 Alpha virt. eigenvalues -- 0.26099 0.26907 0.27206 0.27587 0.27695 Alpha virt. eigenvalues -- 0.28569 0.29028 0.29224 0.29840 0.30788 Alpha virt. eigenvalues -- 0.31131 0.31614 0.32137 0.32760 0.33415 Alpha virt. eigenvalues -- 0.33733 0.33802 0.34351 0.34828 0.35711 Alpha virt. eigenvalues -- 0.36214 0.37022 0.37427 0.38003 0.38610 Alpha virt. eigenvalues -- 0.38919 0.39304 0.39493 0.39923 0.40822 Alpha virt. eigenvalues -- 0.40976 0.41387 0.41787 0.42156 0.42789 Alpha virt. eigenvalues -- 0.43009 0.43632 0.44413 0.45197 0.45663 Alpha virt. eigenvalues -- 0.45991 0.46124 0.46467 0.46948 0.47162 Alpha virt. eigenvalues -- 0.47737 0.48589 0.49423 0.49652 0.50074 Alpha virt. eigenvalues -- 0.50815 0.51591 0.52326 0.53055 0.53262 Alpha virt. eigenvalues -- 0.53815 0.54183 0.54573 0.55670 0.55796 Alpha virt. eigenvalues -- 0.56778 0.57256 0.57373 0.57787 0.58015 Alpha virt. eigenvalues -- 0.58371 0.59664 0.60027 0.61537 0.61727 Alpha virt. eigenvalues -- 0.62484 0.62716 0.63228 0.63646 0.64428 Alpha virt. eigenvalues -- 0.65647 0.66908 0.67757 0.68520 0.69503 Alpha virt. eigenvalues -- 0.70789 0.71520 0.71870 0.72492 0.72914 Alpha virt. eigenvalues -- 0.74058 0.74554 0.74758 0.75674 0.76278 Alpha virt. eigenvalues -- 0.77830 0.78422 0.79123 0.79677 0.80050 Alpha virt. eigenvalues -- 0.80563 0.80784 0.81159 0.82869 0.83491 Alpha virt. eigenvalues -- 0.83993 0.85087 0.85380 0.85697 0.86283 Alpha virt. eigenvalues -- 0.87033 0.87735 0.88352 0.88985 0.89803 Alpha virt. eigenvalues -- 0.89934 0.90772 0.91645 0.92491 0.92951 Alpha virt. eigenvalues -- 0.93939 0.94100 0.95525 0.95677 0.96164 Alpha virt. eigenvalues -- 0.96234 0.97042 0.97896 0.99200 0.99342 Alpha virt. eigenvalues -- 1.00137 1.00504 1.01493 1.02149 1.02710 Alpha virt. eigenvalues -- 1.03040 1.03518 1.04374 1.05068 1.05293 Alpha virt. eigenvalues -- 1.05984 1.07043 1.07551 1.08197 1.08600 Alpha virt. eigenvalues -- 1.09224 1.10098 1.10476 1.11167 1.12406 Alpha virt. eigenvalues -- 1.13171 1.13891 1.14226 1.14525 1.15182 Alpha virt. eigenvalues -- 1.15723 1.16351 1.16738 1.17915 1.18696 Alpha virt. eigenvalues -- 1.19440 1.20082 1.21624 1.22733 1.22958 Alpha virt. eigenvalues -- 1.24182 1.24475 1.25712 1.25976 1.27454 Alpha virt. eigenvalues -- 1.28207 1.28441 1.29267 1.30283 1.31632 Alpha virt. eigenvalues -- 1.32344 1.32822 1.33491 1.34335 1.34504 Alpha virt. eigenvalues -- 1.35975 1.36844 1.36897 1.37983 1.39593 Alpha virt. eigenvalues -- 1.39870 1.41431 1.41788 1.42882 1.43519 Alpha virt. eigenvalues -- 1.44347 1.45041 1.46311 1.47028 1.47872 Alpha virt. eigenvalues -- 1.48954 1.49559 1.50006 1.51095 1.51484 Alpha virt. eigenvalues -- 1.52466 1.52999 1.53369 1.53974 1.54258 Alpha virt. eigenvalues -- 1.55112 1.55801 1.56783 1.56882 1.58275 Alpha virt. eigenvalues -- 1.59210 1.59543 1.60081 1.60829 1.61442 Alpha virt. eigenvalues -- 1.62996 1.63260 1.64294 1.64742 1.64957 Alpha virt. eigenvalues -- 1.66473 1.66664 1.67005 1.68154 1.68683 Alpha virt. eigenvalues -- 1.69684 1.70202 1.70889 1.72083 1.72494 Alpha virt. eigenvalues -- 1.72831 1.73426 1.74309 1.75541 1.76395 Alpha virt. eigenvalues -- 1.77075 1.78027 1.79392 1.80660 1.82284 Alpha virt. eigenvalues -- 1.82698 1.83225 1.84205 1.85034 1.85524 Alpha virt. eigenvalues -- 1.85966 1.86753 1.87896 1.89576 1.90070 Alpha virt. eigenvalues -- 1.90815 1.91421 1.93335 1.94098 1.95129 Alpha virt. eigenvalues -- 1.96353 1.97116 1.98118 1.98525 2.00643 Alpha virt. eigenvalues -- 2.01220 2.03366 2.03954 2.05748 2.07770 Alpha virt. eigenvalues -- 2.08486 2.09404 2.10164 2.10486 2.10692 Alpha virt. eigenvalues -- 2.12298 2.12778 2.14894 2.15873 2.16182 Alpha virt. eigenvalues -- 2.16855 2.18094 2.18648 2.19994 2.22797 Alpha virt. eigenvalues -- 2.23343 2.24386 2.25128 2.26524 2.27658 Alpha virt. eigenvalues -- 2.29144 2.30718 2.32258 2.33194 2.33791 Alpha virt. eigenvalues -- 2.35335 2.35847 2.37586 2.39204 2.40660 Alpha virt. eigenvalues -- 2.42243 2.43574 2.44148 2.45207 2.46053 Alpha virt. eigenvalues -- 2.48219 2.49984 2.50327 2.53604 2.54117 Alpha virt. eigenvalues -- 2.56682 2.57464 2.58462 2.58910 2.59478 Alpha virt. eigenvalues -- 2.60481 2.65190 2.66808 2.68672 2.69836 Alpha virt. eigenvalues -- 2.71569 2.72636 2.74486 2.75183 2.76237 Alpha virt. eigenvalues -- 2.80218 2.83086 2.83392 2.85611 2.86974 Alpha virt. eigenvalues -- 2.88855 2.89302 2.92031 2.92260 2.93973 Alpha virt. eigenvalues -- 2.95965 2.96638 2.97672 2.99028 3.01421 Alpha virt. eigenvalues -- 3.05544 3.05786 3.06664 3.11468 3.11706 Alpha virt. eigenvalues -- 3.15137 3.17619 3.18012 3.21765 3.22007 Alpha virt. eigenvalues -- 3.23492 3.24747 3.26211 3.28820 3.29583 Alpha virt. eigenvalues -- 3.31524 3.32780 3.33594 3.35604 3.37742 Alpha virt. eigenvalues -- 3.39206 3.40396 3.41306 3.43029 3.44244 Alpha virt. eigenvalues -- 3.45751 3.46018 3.47268 3.48807 3.49279 Alpha virt. eigenvalues -- 3.50309 3.52132 3.52397 3.54246 3.54980 Alpha virt. eigenvalues -- 3.55891 3.58338 3.59090 3.59869 3.62860 Alpha virt. eigenvalues -- 3.63377 3.65478 3.66673 3.67385 3.69054 Alpha virt. eigenvalues -- 3.70997 3.71553 3.72485 3.73212 3.74954 Alpha virt. eigenvalues -- 3.76618 3.77329 3.78538 3.79103 3.80505 Alpha virt. eigenvalues -- 3.82246 3.83335 3.85490 3.87365 3.87451 Alpha virt. eigenvalues -- 3.89515 3.91296 3.92614 3.93026 3.94787 Alpha virt. eigenvalues -- 3.97070 3.97380 3.97447 3.99043 4.00924 Alpha virt. eigenvalues -- 4.01022 4.02847 4.03675 4.05645 4.07460 Alpha virt. eigenvalues -- 4.08183 4.08358 4.09722 4.12206 4.13825 Alpha virt. eigenvalues -- 4.15117 4.16833 4.18187 4.18956 4.19933 Alpha virt. eigenvalues -- 4.20854 4.22150 4.24679 4.25943 4.27684 Alpha virt. eigenvalues -- 4.28774 4.30081 4.32255 4.33928 4.35128 Alpha virt. eigenvalues -- 4.35859 4.37930 4.38837 4.41874 4.43511 Alpha virt. eigenvalues -- 4.43885 4.44994 4.47218 4.48261 4.49766 Alpha virt. eigenvalues -- 4.50288 4.54149 4.55607 4.56272 4.57668 Alpha virt. eigenvalues -- 4.59855 4.61287 4.61514 4.62547 4.64078 Alpha virt. eigenvalues -- 4.64159 4.67097 4.68579 4.71267 4.71961 Alpha virt. eigenvalues -- 4.72772 4.75141 4.76755 4.80456 4.80873 Alpha virt. eigenvalues -- 4.82363 4.83717 4.85472 4.87547 4.90111 Alpha virt. eigenvalues -- 4.91686 4.93644 4.94649 4.97772 4.99062 Alpha virt. eigenvalues -- 4.99220 5.01399 5.02240 5.03549 5.04865 Alpha virt. eigenvalues -- 5.06977 5.07186 5.09675 5.09975 5.11511 Alpha virt. eigenvalues -- 5.13333 5.15262 5.17113 5.17627 5.18636 Alpha virt. eigenvalues -- 5.19659 5.21210 5.22988 5.23173 5.26852 Alpha virt. eigenvalues -- 5.29809 5.30614 5.32688 5.33841 5.34821 Alpha virt. eigenvalues -- 5.37103 5.40222 5.41437 5.45254 5.48105 Alpha virt. eigenvalues -- 5.48457 5.50908 5.53541 5.55770 5.56727 Alpha virt. eigenvalues -- 5.60706 5.63780 5.65846 5.67147 5.71804 Alpha virt. eigenvalues -- 5.75201 5.80072 5.81831 5.83162 5.87821 Alpha virt. eigenvalues -- 5.89274 5.93981 5.95481 5.96168 5.96602 Alpha virt. eigenvalues -- 6.01574 6.08071 6.10037 6.12669 6.19316 Alpha virt. eigenvalues -- 6.27221 6.27833 6.31158 6.33944 6.36436 Alpha virt. eigenvalues -- 6.40003 6.42074 6.47060 6.48019 6.51129 Alpha virt. eigenvalues -- 6.52612 6.54872 6.56934 6.57851 6.58958 Alpha virt. eigenvalues -- 6.60271 6.64275 6.68293 6.69962 6.74091 Alpha virt. eigenvalues -- 6.75531 6.80025 6.83344 6.85486 6.86474 Alpha virt. eigenvalues -- 6.89354 6.90451 6.93577 6.98897 7.00429 Alpha virt. eigenvalues -- 7.01584 7.03272 7.07321 7.09086 7.10800 Alpha virt. eigenvalues -- 7.14689 7.15139 7.17608 7.20182 7.24228 Alpha virt. eigenvalues -- 7.27404 7.34294 7.37180 7.44283 7.50069 Alpha virt. eigenvalues -- 7.54204 7.59565 7.63976 7.72649 7.81580 Alpha virt. eigenvalues -- 7.89869 7.97304 8.06689 8.20201 8.38053 Alpha virt. eigenvalues -- 8.47562 14.41776 14.98783 15.35831 15.74675 Alpha virt. eigenvalues -- 17.24374 17.81441 18.55206 18.73964 19.44463 Beta occ. eigenvalues -- -19.32691 -19.32386 -19.32307 -19.30002 -10.35952 Beta occ. eigenvalues -- -10.35440 -10.31099 -10.29215 -10.28761 -1.25117 Beta occ. eigenvalues -- -1.24083 -1.03728 -0.98317 -0.89579 -0.84827 Beta occ. eigenvalues -- -0.78865 -0.71499 -0.69027 -0.64809 -0.61283 Beta occ. eigenvalues -- -0.59349 -0.57370 -0.55810 -0.53104 -0.52452 Beta occ. eigenvalues -- -0.50251 -0.49177 -0.48730 -0.47637 -0.46408 Beta occ. eigenvalues -- -0.44727 -0.43041 -0.41465 -0.39900 -0.35996 Beta occ. eigenvalues -- -0.34241 Beta virt. eigenvalues -- -0.04464 0.02940 0.03411 0.03773 0.04515 Beta virt. eigenvalues -- 0.05175 0.05590 0.05854 0.06464 0.07251 Beta virt. eigenvalues -- 0.07836 0.08290 0.09103 0.10341 0.11091 Beta virt. eigenvalues -- 0.11271 0.11342 0.11761 0.12517 0.12671 Beta virt. eigenvalues -- 0.13403 0.14043 0.14243 0.14572 0.14842 Beta virt. eigenvalues -- 0.14935 0.15468 0.15781 0.16211 0.16664 Beta virt. eigenvalues -- 0.17112 0.18522 0.18713 0.19563 0.19991 Beta virt. eigenvalues -- 0.20482 0.20943 0.22028 0.22603 0.23059 Beta virt. eigenvalues -- 0.23425 0.24158 0.24406 0.24619 0.25766 Beta virt. eigenvalues -- 0.26108 0.26375 0.27071 0.27418 0.27784 Beta virt. eigenvalues -- 0.27882 0.28723 0.29180 0.29381 0.29998 Beta virt. eigenvalues -- 0.30952 0.31372 0.31701 0.32256 0.32838 Beta virt. eigenvalues -- 0.33560 0.33801 0.33913 0.34399 0.35065 Beta virt. eigenvalues -- 0.35800 0.36410 0.37210 0.37662 0.38288 Beta virt. eigenvalues -- 0.38729 0.39000 0.39447 0.39616 0.40014 Beta virt. eigenvalues -- 0.41037 0.41183 0.41524 0.41869 0.42348 Beta virt. eigenvalues -- 0.43015 0.43368 0.43895 0.44773 0.45357 Beta virt. eigenvalues -- 0.45764 0.46151 0.46196 0.46589 0.47116 Beta virt. eigenvalues -- 0.47263 0.47804 0.48703 0.49577 0.49783 Beta virt. eigenvalues -- 0.50129 0.50994 0.51687 0.52527 0.53145 Beta virt. eigenvalues -- 0.53363 0.53873 0.54333 0.54659 0.55799 Beta virt. eigenvalues -- 0.56017 0.56948 0.57324 0.57699 0.57948 Beta virt. eigenvalues -- 0.58136 0.58491 0.59812 0.60169 0.61616 Beta virt. eigenvalues -- 0.61865 0.62553 0.62858 0.63278 0.63930 Beta virt. eigenvalues -- 0.64510 0.65899 0.67028 0.67868 0.68557 Beta virt. eigenvalues -- 0.69574 0.70912 0.71643 0.72008 0.72610 Beta virt. eigenvalues -- 0.72999 0.74164 0.74678 0.74798 0.75770 Beta virt. eigenvalues -- 0.76321 0.77892 0.78499 0.79257 0.79799 Beta virt. eigenvalues -- 0.80112 0.80733 0.80861 0.81331 0.83028 Beta virt. eigenvalues -- 0.83583 0.84092 0.85236 0.85474 0.85810 Beta virt. eigenvalues -- 0.86335 0.87122 0.87795 0.88437 0.89076 Beta virt. eigenvalues -- 0.89898 0.90089 0.90871 0.91703 0.92581 Beta virt. eigenvalues -- 0.92996 0.94035 0.94196 0.95677 0.95751 Beta virt. eigenvalues -- 0.96299 0.96480 0.97161 0.98003 0.99236 Beta virt. eigenvalues -- 0.99546 1.00230 1.00652 1.01581 1.02222 Beta virt. eigenvalues -- 1.02860 1.03153 1.03563 1.04446 1.05102 Beta virt. eigenvalues -- 1.05458 1.06073 1.07119 1.07710 1.08266 Beta virt. eigenvalues -- 1.08671 1.09320 1.10158 1.10605 1.11277 Beta virt. eigenvalues -- 1.12470 1.13229 1.13990 1.14341 1.14621 Beta virt. eigenvalues -- 1.15228 1.15755 1.16526 1.16789 1.18020 Beta virt. eigenvalues -- 1.18760 1.19536 1.20199 1.21699 1.22773 Beta virt. eigenvalues -- 1.23001 1.24243 1.24645 1.25777 1.26055 Beta virt. eigenvalues -- 1.27561 1.28253 1.28510 1.29313 1.30382 Beta virt. eigenvalues -- 1.31740 1.32434 1.32914 1.33518 1.34390 Beta virt. eigenvalues -- 1.34567 1.36086 1.36969 1.37076 1.38060 Beta virt. eigenvalues -- 1.39680 1.39914 1.41492 1.41874 1.42911 Beta virt. eigenvalues -- 1.43613 1.44530 1.45096 1.46394 1.47122 Beta virt. eigenvalues -- 1.47947 1.49067 1.49648 1.50144 1.51188 Beta virt. eigenvalues -- 1.51598 1.52563 1.53122 1.53440 1.54061 Beta virt. eigenvalues -- 1.54347 1.55227 1.55935 1.56905 1.56989 Beta virt. eigenvalues -- 1.58384 1.59338 1.59626 1.60190 1.60914 Beta virt. eigenvalues -- 1.61717 1.63075 1.63411 1.64427 1.64977 Beta virt. eigenvalues -- 1.65139 1.66670 1.66770 1.67094 1.68283 Beta virt. eigenvalues -- 1.68830 1.69805 1.70523 1.71161 1.72203 Beta virt. eigenvalues -- 1.72793 1.72931 1.73862 1.74461 1.75685 Beta virt. eigenvalues -- 1.76562 1.77151 1.78110 1.79502 1.80855 Beta virt. eigenvalues -- 1.82388 1.82865 1.83526 1.84373 1.85170 Beta virt. eigenvalues -- 1.85648 1.86151 1.86844 1.87974 1.89806 Beta virt. eigenvalues -- 1.90180 1.90985 1.91522 1.93484 1.94278 Beta virt. eigenvalues -- 1.95223 1.96616 1.97360 1.98203 1.98711 Beta virt. eigenvalues -- 2.00803 2.01302 2.03500 2.04230 2.05942 Beta virt. eigenvalues -- 2.08077 2.08629 2.09699 2.10357 2.10725 Beta virt. eigenvalues -- 2.10971 2.12412 2.12921 2.14987 2.16070 Beta virt. eigenvalues -- 2.16498 2.17223 2.18289 2.18737 2.20128 Beta virt. eigenvalues -- 2.23003 2.23525 2.24631 2.25385 2.26794 Beta virt. eigenvalues -- 2.27819 2.29474 2.30957 2.32526 2.33372 Beta virt. eigenvalues -- 2.33969 2.35540 2.36166 2.37727 2.39555 Beta virt. eigenvalues -- 2.40865 2.42397 2.43875 2.44330 2.45490 Beta virt. eigenvalues -- 2.46231 2.48596 2.50248 2.50497 2.53823 Beta virt. eigenvalues -- 2.54471 2.56976 2.57777 2.58645 2.59169 Beta virt. eigenvalues -- 2.59768 2.60745 2.65457 2.66972 2.68891 Beta virt. eigenvalues -- 2.70040 2.71762 2.72800 2.74611 2.75367 Beta virt. eigenvalues -- 2.76512 2.80377 2.83328 2.83560 2.85826 Beta virt. eigenvalues -- 2.87123 2.89167 2.89582 2.92472 2.92679 Beta virt. eigenvalues -- 2.94369 2.96286 2.97034 2.97876 2.99260 Beta virt. eigenvalues -- 3.02009 3.05738 3.06016 3.06812 3.11637 Beta virt. eigenvalues -- 3.12052 3.15383 3.17906 3.18267 3.21971 Beta virt. eigenvalues -- 3.22257 3.23771 3.24940 3.26607 3.29076 Beta virt. eigenvalues -- 3.29910 3.31813 3.33004 3.33959 3.35745 Beta virt. eigenvalues -- 3.37989 3.39580 3.40665 3.41631 3.43364 Beta virt. eigenvalues -- 3.44598 3.45904 3.46302 3.47438 3.49034 Beta virt. eigenvalues -- 3.49522 3.50907 3.52556 3.52809 3.54610 Beta virt. eigenvalues -- 3.55169 3.56096 3.58536 3.59229 3.60041 Beta virt. eigenvalues -- 3.63043 3.63747 3.65760 3.66878 3.67676 Beta virt. eigenvalues -- 3.69401 3.71669 3.71867 3.72777 3.73490 Beta virt. eigenvalues -- 3.75340 3.76754 3.77605 3.78738 3.79722 Beta virt. eigenvalues -- 3.80981 3.82514 3.83601 3.85841 3.87598 Beta virt. eigenvalues -- 3.87771 3.89832 3.91632 3.92907 3.93352 Beta virt. eigenvalues -- 3.95204 3.97268 3.97601 3.97914 3.99285 Beta virt. eigenvalues -- 4.01108 4.01401 4.03189 4.03923 4.06016 Beta virt. eigenvalues -- 4.07688 4.08549 4.08896 4.09971 4.12602 Beta virt. eigenvalues -- 4.14378 4.15553 4.17055 4.18375 4.19197 Beta virt. eigenvalues -- 4.20255 4.21163 4.22446 4.25119 4.26287 Beta virt. eigenvalues -- 4.27965 4.29094 4.30462 4.32450 4.34283 Beta virt. eigenvalues -- 4.35341 4.36148 4.38166 4.39216 4.42050 Beta virt. eigenvalues -- 4.43760 4.44060 4.45197 4.47433 4.48578 Beta virt. eigenvalues -- 4.49898 4.50747 4.54285 4.55831 4.56451 Beta virt. eigenvalues -- 4.57892 4.60070 4.61398 4.61694 4.62756 Beta virt. eigenvalues -- 4.64168 4.64402 4.67260 4.68850 4.71620 Beta virt. eigenvalues -- 4.72127 4.73129 4.75281 4.77000 4.80723 Beta virt. eigenvalues -- 4.81536 4.82600 4.83900 4.85708 4.87809 Beta virt. eigenvalues -- 4.90538 4.92048 4.93822 4.94997 4.98034 Beta virt. eigenvalues -- 4.99180 4.99423 5.01575 5.02451 5.03716 Beta virt. eigenvalues -- 5.05134 5.07116 5.07451 5.09860 5.10243 Beta virt. eigenvalues -- 5.11703 5.13642 5.15431 5.17262 5.17969 Beta virt. eigenvalues -- 5.19019 5.19935 5.21332 5.23344 5.23440 Beta virt. eigenvalues -- 5.27010 5.29993 5.30752 5.33027 5.34294 Beta virt. eigenvalues -- 5.35037 5.37357 5.40438 5.41692 5.45711 Beta virt. eigenvalues -- 5.48446 5.48705 5.51202 5.53698 5.56008 Beta virt. eigenvalues -- 5.57058 5.61003 5.64243 5.66131 5.67314 Beta virt. eigenvalues -- 5.72277 5.75695 5.80492 5.82052 5.83630 Beta virt. eigenvalues -- 5.88264 5.89577 5.94129 5.95611 5.96433 Beta virt. eigenvalues -- 5.97062 6.01948 6.08136 6.10222 6.13012 Beta virt. eigenvalues -- 6.19422 6.27754 6.27917 6.31228 6.34571 Beta virt. eigenvalues -- 6.37620 6.40383 6.42626 6.47530 6.48280 Beta virt. eigenvalues -- 6.51431 6.52715 6.55026 6.57080 6.58237 Beta virt. eigenvalues -- 6.59192 6.61186 6.64444 6.68357 6.70623 Beta virt. eigenvalues -- 6.74618 6.76210 6.81165 6.83954 6.85515 Beta virt. eigenvalues -- 6.87288 6.89689 6.91108 6.93680 6.98983 Beta virt. eigenvalues -- 7.00537 7.02133 7.03982 7.08736 7.09473 Beta virt. eigenvalues -- 7.10882 7.15237 7.16850 7.18483 7.22427 Beta virt. eigenvalues -- 7.24679 7.27572 7.35270 7.37358 7.45667 Beta virt. eigenvalues -- 7.50264 7.55460 7.59901 7.65786 7.72775 Beta virt. eigenvalues -- 7.82576 7.90057 7.99465 8.07974 8.20275 Beta virt. eigenvalues -- 8.38086 8.48072 14.43063 14.98901 15.36118 Beta virt. eigenvalues -- 15.74712 17.24618 17.81478 18.55971 18.74055 Beta virt. eigenvalues -- 19.44499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.109934 0.369349 0.470180 0.363323 -0.274666 -0.087432 2 H 0.369349 0.344366 -0.015865 -0.003965 0.003341 0.001949 3 H 0.470180 -0.015865 0.452204 -0.022769 -0.086146 -0.058244 4 H 0.363323 -0.003965 -0.022769 0.429244 0.009949 0.009793 5 C -0.274666 0.003341 -0.086146 0.009949 5.958566 0.454311 6 H -0.087432 0.001949 -0.058244 0.009793 0.454311 0.638634 7 C 0.033337 0.013322 0.034143 -0.067668 -0.328066 -0.173293 8 H 0.001775 -0.016551 0.011739 -0.025354 -0.041089 -0.009878 9 C -0.016652 0.004859 0.003518 0.001351 -0.030962 -0.065890 10 H 0.010051 0.000613 0.000431 0.000988 0.039857 -0.007839 11 H -0.006682 -0.000546 0.003624 -0.003548 -0.115551 -0.025661 12 C 0.007974 0.000193 -0.002182 0.004678 -0.028884 0.007854 13 H 0.007436 0.000841 -0.001481 0.004556 0.005420 0.004886 14 H -0.001778 -0.000172 -0.000010 -0.000895 -0.000908 -0.000073 15 H 0.000359 -0.000070 -0.000182 -0.000328 -0.011301 0.000339 16 O 0.079973 -0.005896 0.022804 0.017009 -0.116555 -0.112997 17 O -0.013440 0.000526 -0.000044 -0.001953 -0.104244 -0.013046 18 H 0.003418 -0.005263 0.001324 -0.000193 0.016689 0.009871 19 O 0.004466 -0.002739 -0.008578 0.009932 0.160199 0.068137 20 O 0.007480 -0.001627 0.006927 -0.001557 -0.029101 -0.018971 7 8 9 10 11 12 1 C 0.033337 0.001775 -0.016652 0.010051 -0.006682 0.007974 2 H 0.013322 -0.016551 0.004859 0.000613 -0.000546 0.000193 3 H 0.034143 0.011739 0.003518 0.000431 0.003624 -0.002182 4 H -0.067668 -0.025354 0.001351 0.000988 -0.003548 0.004678 5 C -0.328066 -0.041089 -0.030962 0.039857 -0.115551 -0.028884 6 H -0.173293 -0.009878 -0.065890 -0.007839 -0.025661 0.007854 7 C 6.710629 0.315070 -0.539726 -0.270731 0.095229 0.057070 8 H 0.315070 0.611371 -0.127715 0.006335 -0.025945 0.011157 9 C -0.539726 -0.127715 6.851449 0.368039 0.227678 -0.073921 10 H -0.270731 0.006335 0.368039 0.816961 -0.143191 -0.109025 11 H 0.095229 -0.025945 0.227678 -0.143191 0.613362 -0.023278 12 C 0.057070 0.011157 -0.073921 -0.109025 -0.023278 5.850905 13 H -0.014759 -0.005834 -0.051893 0.024165 -0.050956 0.339587 14 H 0.004167 0.004041 -0.000296 -0.021153 -0.001901 0.419560 15 H 0.011976 -0.015472 0.013936 -0.029310 0.020703 0.406859 16 O 0.007017 -0.009569 0.060242 0.019741 -0.038120 0.006815 17 O 0.114241 0.001348 -0.292159 -0.036286 0.052644 0.022107 18 H -0.018679 0.011180 -0.002190 -0.002092 -0.000683 0.001073 19 O -0.536333 -0.038201 0.122133 0.061650 -0.009834 0.004553 20 O -0.026498 -0.042910 -0.005421 -0.018509 0.005659 0.001447 13 14 15 16 17 18 1 C 0.007436 -0.001778 0.000359 0.079973 -0.013440 0.003418 2 H 0.000841 -0.000172 -0.000070 -0.005896 0.000526 -0.005263 3 H -0.001481 -0.000010 -0.000182 0.022804 -0.000044 0.001324 4 H 0.004556 -0.000895 -0.000328 0.017009 -0.001953 -0.000193 5 C 0.005420 -0.000908 -0.011301 -0.116555 -0.104244 0.016689 6 H 0.004886 -0.000073 0.000339 -0.112997 -0.013046 0.009871 7 C -0.014759 0.004167 0.011976 0.007017 0.114241 -0.018679 8 H -0.005834 0.004041 -0.015472 -0.009569 0.001348 0.011180 9 C -0.051893 -0.000296 0.013936 0.060242 -0.292159 -0.002190 10 H 0.024165 -0.021153 -0.029310 0.019741 -0.036286 -0.002092 11 H -0.050956 -0.001901 0.020703 -0.038120 0.052644 -0.000683 12 C 0.339587 0.419560 0.406859 0.006815 0.022107 0.001073 13 H 0.405601 -0.018812 -0.019233 0.001210 0.022733 -0.000112 14 H -0.018812 0.383754 0.015490 0.006326 -0.012767 0.000159 15 H -0.019233 0.015490 0.379799 -0.000045 0.000227 0.000041 16 O 0.001210 0.006326 -0.000045 8.816183 -0.260561 0.000879 17 O 0.022733 -0.012767 0.000227 -0.260561 9.085241 0.000285 18 H -0.000112 0.000159 0.000041 0.000879 0.000285 0.625341 19 O 0.004043 -0.002315 -0.002539 0.001545 -0.011225 0.022747 20 O -0.000845 0.000215 0.000535 0.002746 0.002760 0.179089 19 20 1 C 0.004466 0.007480 2 H -0.002739 -0.001627 3 H -0.008578 0.006927 4 H 0.009932 -0.001557 5 C 0.160199 -0.029101 6 H 0.068137 -0.018971 7 C -0.536333 -0.026498 8 H -0.038201 -0.042910 9 C 0.122133 -0.005421 10 H 0.061650 -0.018509 11 H -0.009834 0.005659 12 C 0.004553 0.001447 13 H 0.004043 -0.000845 14 H -0.002315 0.000215 15 H -0.002539 0.000535 16 O 0.001545 0.002746 17 O -0.011225 0.002760 18 H 0.022747 0.179089 19 O 8.887979 -0.190955 20 O -0.190955 8.422939 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.011453 -0.003517 0.002314 0.002013 -0.024360 0.005093 2 H -0.003517 0.000238 0.000838 -0.001455 0.007137 -0.001693 3 H 0.002314 0.000838 -0.002855 0.000342 -0.001521 0.000448 4 H 0.002013 -0.001455 0.000342 0.001840 -0.008559 0.001804 5 C -0.024360 0.007137 -0.001521 -0.008559 0.118278 -0.024209 6 H 0.005093 -0.001693 0.000448 0.001804 -0.024209 0.011044 7 C 0.011492 -0.002068 0.000458 0.003364 -0.027665 0.014120 8 H -0.003819 0.000005 0.000031 -0.000509 0.000146 0.000392 9 C -0.010345 0.000959 -0.000159 -0.003794 0.039552 -0.018786 10 H -0.001572 0.000018 0.000006 -0.000279 0.000252 -0.000666 11 H 0.001131 0.000003 -0.000327 0.000242 0.001668 -0.002496 12 C -0.000961 -0.000163 0.000106 0.000544 -0.002437 0.000918 13 H 0.000038 -0.000067 0.000038 0.000307 -0.002247 0.000080 14 H 0.000056 0.000021 0.000020 -0.000039 0.000924 -0.000079 15 H -0.000326 -0.000003 -0.000006 -0.000150 0.001189 0.000158 16 O 0.001959 -0.000611 -0.000025 0.000080 -0.018750 0.001321 17 O 0.008426 -0.000387 -0.000072 0.002325 -0.010726 0.010853 18 H 0.000504 -0.000033 -0.000001 0.000073 -0.001082 0.000500 19 O -0.002139 0.000507 -0.000061 -0.000488 0.005941 -0.002913 20 O 0.000444 -0.000082 0.000030 0.000108 -0.000399 0.000501 7 8 9 10 11 12 1 C 0.011492 -0.003819 -0.010345 -0.001572 0.001131 -0.000961 2 H -0.002068 0.000005 0.000959 0.000018 0.000003 -0.000163 3 H 0.000458 0.000031 -0.000159 0.000006 -0.000327 0.000106 4 H 0.003364 -0.000509 -0.003794 -0.000279 0.000242 0.000544 5 C -0.027665 0.000146 0.039552 0.000252 0.001668 -0.002437 6 H 0.014120 0.000392 -0.018786 -0.000666 -0.002496 0.000918 7 C -0.017887 0.013571 -0.073247 0.001396 -0.004739 0.013588 8 H 0.013571 0.017566 -0.002834 -0.000353 -0.000967 0.000375 9 C -0.073247 -0.002834 0.788327 0.044484 -0.004819 -0.024788 10 H 0.001396 -0.000353 0.044484 -0.062186 0.011106 0.002740 11 H -0.004739 -0.000967 -0.004819 0.011106 -0.106456 0.003425 12 C 0.013588 0.000375 -0.024788 0.002740 0.003425 -0.001917 13 H 0.002890 -0.000247 0.001608 -0.002075 0.003002 -0.001646 14 H -0.000270 -0.000057 -0.002838 0.001283 0.001661 0.003954 15 H 0.000377 0.000837 -0.004366 0.001789 -0.001718 0.008556 16 O -0.006100 0.000906 0.040110 -0.000590 0.000596 -0.004081 17 O 0.028061 -0.000160 -0.154372 -0.007376 -0.016153 0.003133 18 H 0.000214 -0.000233 -0.000431 -0.000060 0.000146 0.000033 19 O 0.002304 -0.000851 0.001618 0.003054 -0.001491 -0.000576 20 O -0.001031 -0.000302 0.000270 -0.000149 0.000272 0.000261 13 14 15 16 17 18 1 C 0.000038 0.000056 -0.000326 0.001959 0.008426 0.000504 2 H -0.000067 0.000021 -0.000003 -0.000611 -0.000387 -0.000033 3 H 0.000038 0.000020 -0.000006 -0.000025 -0.000072 -0.000001 4 H 0.000307 -0.000039 -0.000150 0.000080 0.002325 0.000073 5 C -0.002247 0.000924 0.001189 -0.018750 -0.010726 -0.001082 6 H 0.000080 -0.000079 0.000158 0.001321 0.010853 0.000500 7 C 0.002890 -0.000270 0.000377 -0.006100 0.028061 0.000214 8 H -0.000247 -0.000057 0.000837 0.000906 -0.000160 -0.000233 9 C 0.001608 -0.002838 -0.004366 0.040110 -0.154372 -0.000431 10 H -0.002075 0.001283 0.001789 -0.000590 -0.007376 -0.000060 11 H 0.003002 0.001661 -0.001718 0.000596 -0.016153 0.000146 12 C -0.001646 0.003954 0.008556 -0.004081 0.003133 0.000033 13 H 0.001306 0.001706 0.001474 -0.003142 0.001614 -0.000007 14 H 0.001706 -0.003603 0.000908 0.000474 -0.001433 -0.000007 15 H 0.001474 0.000908 0.010213 0.000118 0.000676 0.000001 16 O -0.003142 0.000474 0.000118 0.099315 -0.044890 -0.000010 17 O 0.001614 -0.001433 0.000676 -0.044890 0.563440 0.000164 18 H -0.000007 -0.000007 0.000001 -0.000010 0.000164 -0.000470 19 O 0.000083 0.000027 -0.000055 -0.000142 -0.001019 -0.000440 20 O -0.000026 -0.000009 0.000019 -0.000009 0.000124 0.000832 19 20 1 C -0.002139 0.000444 2 H 0.000507 -0.000082 3 H -0.000061 0.000030 4 H -0.000488 0.000108 5 C 0.005941 -0.000399 6 H -0.002913 0.000501 7 C 0.002304 -0.001031 8 H -0.000851 -0.000302 9 C 0.001618 0.000270 10 H 0.003054 -0.000149 11 H -0.001491 0.000272 12 C -0.000576 0.000261 13 H 0.000083 -0.000026 14 H 0.000027 -0.000009 15 H -0.000055 0.000019 16 O -0.000142 -0.000009 17 O -0.001019 0.000124 18 H -0.000440 0.000832 19 O 0.001597 0.000049 20 O 0.000049 -0.000310 Mulliken charges and spin densities: 1 2 1 C -1.068405 -0.002114 2 H 0.313333 -0.000352 3 H 0.188607 -0.000396 4 H 0.277404 -0.002232 5 C 0.519143 0.053131 6 H 0.377550 -0.003609 7 C 0.579552 -0.041170 8 H 0.384501 0.023496 9 C -0.446382 0.616148 10 H 0.289306 -0.009178 11 H 0.426996 -0.115914 12 C -0.904543 0.001063 13 H 0.343447 0.004689 14 H 0.227367 0.002699 15 H 0.228215 0.019691 16 O -0.498749 0.066529 17 O -0.556388 0.382229 18 H 0.157115 -0.000306 19 O -0.544666 0.005004 20 O -0.293404 0.000593 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.289061 -0.005094 5 C 0.896693 0.049521 7 C 0.964053 -0.017674 9 C -0.157076 0.606971 12 C -0.105514 0.028142 16 O -0.498749 0.066529 17 O -0.129392 0.266314 19 O -0.544666 0.005004 20 O -0.136289 0.000287 APT charges: 1 1 C 0.019406 2 H 0.021790 3 H 0.004677 4 H 0.001898 5 C 0.401791 6 H -0.049470 7 C 0.230677 8 H -0.021587 9 C 0.261220 10 H -0.001465 11 H -0.143849 12 C -0.023825 13 H 0.023566 14 H 0.003768 15 H -0.009642 16 O -0.357027 17 O -0.030070 18 H 0.254693 19 O -0.269616 20 O -0.316936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047771 5 C 0.352321 7 C 0.209090 9 C 0.259756 12 C -0.006133 16 O -0.357027 17 O -0.173919 19 O -0.269616 20 O -0.062243 Electronic spatial extent (au): = 1269.9198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2349 Y= -0.5121 Z= 1.0569 Tot= 1.7042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2557 YY= -56.4352 ZZ= -54.4655 XY= 8.2370 XZ= -5.7537 YZ= 1.3077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7964 YY= -1.3831 ZZ= 0.5867 XY= 8.2370 XZ= -5.7537 YZ= 1.3077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7156 YYY= 1.7834 ZZZ= -4.5776 XYY= -0.2579 XXY= -0.8813 XXZ= -11.8091 XZZ= 9.8148 YZZ= -2.6180 YYZ= -0.3455 XYZ= -2.5633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.6295 YYYY= -550.3028 ZZZZ= -272.8008 XXXY= 6.2618 XXXZ= -44.6360 YYYX= -1.5533 YYYZ= -0.9842 ZZZX= -8.5312 ZZZY= 0.3454 XXYY= -230.5539 XXZZ= -161.1303 YYZZ= -136.5085 XXYZ= 8.0276 YYXZ= 0.5753 ZZXY= -4.3776 N-N= 5.156833143701D+02 E-N=-2.198339441855D+03 KE= 4.949849683702D+02 Exact polarizability: 92.281 6.479 92.588 0.443 -4.123 79.020 Approx polarizability: 93.796 3.107 96.796 3.894 -2.719 90.439 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00176 -1.98279 -0.70751 -0.66139 2 H(1) -0.00018 -0.78390 -0.27972 -0.26148 3 H(1) 0.00003 0.13560 0.04839 0.04523 4 H(1) -0.00004 -0.16421 -0.05859 -0.05477 5 C(13) 0.00257 2.88712 1.03020 0.96304 6 H(1) 0.00247 11.02415 3.93369 3.67726 7 C(13) -0.00054 -0.61238 -0.21851 -0.20427 8 H(1) 0.01215 54.30738 19.37822 18.11499 9 C(13) 0.07548 84.85270 30.27755 28.30381 10 H(1) -0.00336 -15.01182 -5.35659 -5.00740 11 H(1) -0.02328 -104.07699 -37.13726 -34.71635 12 C(13) -0.00529 -5.94756 -2.12224 -1.98389 13 H(1) 0.00490 21.89371 7.81222 7.30296 14 H(1) 0.00130 5.82517 2.07856 1.94307 15 H(1) 0.01678 75.00396 26.76328 25.01863 16 O(17) 0.02003 -12.14136 -4.33234 -4.04992 17 O(17) 0.03486 -21.13295 -7.54076 -7.04919 18 H(1) 0.00007 0.31378 0.11196 0.10466 19 O(17) 0.00296 -1.79429 -0.64025 -0.59851 20 O(17) 0.00124 -0.75281 -0.26862 -0.25111 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000007 -0.000108 0.000114 2 Atom 0.001238 -0.000545 -0.000692 3 Atom -0.000017 0.000976 -0.000959 4 Atom -0.001691 0.000115 0.001576 5 Atom -0.016794 0.038755 -0.021961 6 Atom 0.007299 -0.003108 -0.004191 7 Atom 0.003508 -0.002010 -0.001498 8 Atom 0.002269 -0.005513 0.003243 9 Atom -0.194323 0.066424 0.127899 10 Atom -0.037951 0.030616 0.007334 11 Atom -0.101044 0.124720 -0.023677 12 Atom -0.009458 -0.002850 0.012308 13 Atom -0.003014 -0.003239 0.006253 14 Atom 0.007374 -0.003594 -0.003780 15 Atom -0.002547 -0.003962 0.006509 16 Atom -0.161001 0.278944 -0.117943 17 Atom -0.907558 1.234401 -0.326843 18 Atom 0.003164 -0.001583 -0.001580 19 Atom 0.009917 0.001855 -0.011772 20 Atom 0.007115 -0.004259 -0.002856 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002147 0.002813 0.001608 2 Atom 0.002041 0.002234 0.000872 3 Atom 0.002527 0.001806 0.001889 4 Atom 0.001351 0.002481 0.002522 5 Atom -0.005103 0.010298 -0.017210 6 Atom 0.003712 -0.002188 -0.000850 7 Atom -0.007724 0.015876 -0.014215 8 Atom 0.001250 0.006675 0.001369 9 Atom -0.253640 0.273635 -0.443010 10 Atom -0.015046 0.007401 0.025136 11 Atom -0.049953 0.039665 -0.134431 12 Atom 0.002724 -0.011117 -0.016625 13 Atom -0.003648 -0.007994 0.004763 14 Atom 0.005315 -0.006428 -0.003603 15 Atom 0.000103 -0.002838 -0.005640 16 Atom 0.110597 -0.064453 -0.267840 17 Atom -0.061419 0.029063 -1.102324 18 Atom -0.000220 -0.000757 -0.000180 19 Atom -0.002670 -0.008091 0.009014 20 Atom -0.003430 -0.000771 -0.001258 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.385 -0.137 -0.128 0.7684 -0.2558 -0.5866 1 C(13) Bbb -0.0016 -0.209 -0.075 -0.070 -0.1448 0.8234 -0.5487 Bcc 0.0044 0.594 0.212 0.198 0.6234 0.5066 0.5957 Baa -0.0023 -1.249 -0.446 -0.417 -0.6398 0.4120 0.6488 2 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 -0.1004 0.7921 -0.6021 Bcc 0.0038 2.032 0.725 0.678 0.7620 0.4503 0.4654 Baa -0.0024 -1.258 -0.449 -0.420 -0.6588 0.0752 0.7486 3 H(1) Bbb -0.0020 -1.056 -0.377 -0.352 -0.4790 0.7253 -0.4944 Bcc 0.0043 2.315 0.826 0.772 0.5802 0.6843 0.4418 Baa -0.0030 -1.616 -0.577 -0.539 0.8794 0.0040 -0.4761 4 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.2550 0.8483 -0.4640 Bcc 0.0047 2.507 0.895 0.836 0.4020 0.5295 0.7470 Baa -0.0318 -4.263 -1.521 -1.422 -0.5194 0.1669 0.8381 5 C(13) Bbb -0.0125 -1.674 -0.597 -0.558 0.8453 0.2439 0.4753 Bcc 0.0442 5.938 2.119 1.981 -0.1250 0.9553 -0.2678 Baa -0.0047 -2.488 -0.888 -0.830 0.0474 0.3894 0.9198 6 H(1) Bbb -0.0042 -2.264 -0.808 -0.755 -0.3463 0.8702 -0.3505 Bcc 0.0089 4.752 1.696 1.585 0.9369 0.3019 -0.1761 Baa -0.0184 -2.472 -0.882 -0.825 -0.3910 0.4905 0.7788 7 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 0.6846 0.7206 -0.1101 Bcc 0.0256 3.435 1.226 1.146 0.6152 -0.4901 0.6175 Baa -0.0057 -3.062 -1.093 -1.021 -0.0756 0.9926 -0.0951 8 H(1) Bbb -0.0039 -2.100 -0.749 -0.700 0.7332 -0.0093 -0.6799 Bcc 0.0097 5.162 1.842 1.722 0.6758 0.1211 0.7271 Baa -0.3508 -47.070 -16.796 -15.701 0.8857 0.0480 -0.4618 9 C(13) Bbb -0.3466 -46.508 -16.595 -15.514 0.2581 0.7759 0.5756 Bcc 0.6974 93.578 33.391 31.214 0.3860 -0.6290 0.6748 Baa -0.0445 -23.755 -8.476 -7.924 0.9247 0.2737 -0.2646 10 H(1) Bbb -0.0031 -1.642 -0.586 -0.548 0.3658 -0.4460 0.8168 Bcc 0.0476 25.397 9.062 8.471 -0.1055 0.8521 0.5126 Baa -0.1184 -63.181 -22.545 -21.075 0.8566 -0.1035 -0.5055 11 H(1) Bbb -0.0982 -52.410 -18.701 -17.482 0.4777 0.5297 0.7009 Bcc 0.2166 115.591 41.246 38.557 -0.1952 0.8419 -0.5031 Baa -0.0167 -2.246 -0.802 -0.749 0.6416 0.5337 0.5510 12 C(13) Bbb -0.0096 -1.284 -0.458 -0.428 0.7093 -0.6863 -0.1611 Bcc 0.0263 3.530 1.260 1.178 -0.2921 -0.4942 0.8188 Baa -0.0078 -4.186 -1.494 -1.396 0.8731 0.2759 0.4019 13 H(1) Bbb -0.0052 -2.770 -0.988 -0.924 -0.0845 0.8976 -0.4326 Bcc 0.0130 6.956 2.482 2.320 -0.4801 0.3438 0.8071 Baa -0.0074 -3.968 -1.416 -1.324 0.1590 0.5491 0.8205 14 H(1) Bbb -0.0053 -2.843 -1.014 -0.948 -0.5194 0.7533 -0.4035 Bcc 0.0128 6.811 2.430 2.272 0.8396 0.3620 -0.4050 Baa -0.0067 -3.582 -1.278 -1.195 0.2691 0.8637 0.4262 15 H(1) Bbb -0.0028 -1.514 -0.540 -0.505 0.9389 -0.3338 0.0837 Bcc 0.0095 5.095 1.818 1.700 -0.2145 -0.3776 0.9008 Baa -0.2537 18.360 6.551 6.124 0.1137 0.4274 0.8969 16 O(17) Bbb -0.1872 13.548 4.834 4.519 0.9716 -0.2365 -0.0105 Bcc 0.4410 -31.908 -11.386 -10.643 0.2077 0.8726 -0.4421 Baa -0.9097 65.826 23.488 21.957 0.9824 0.1068 0.1530 17 O(17) Bbb -0.8965 64.871 23.147 21.638 -0.1849 0.4473 0.8751 Bcc 1.8062 -130.696 -46.636 -43.596 -0.0250 0.8880 -0.4592 Baa -0.0019 -0.994 -0.355 -0.332 0.1438 0.6133 0.7767 18 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.0630 0.7889 -0.6113 Bcc 0.0033 1.755 0.626 0.585 0.9876 -0.0390 -0.1521 Baa -0.0177 1.278 0.456 0.426 0.2257 -0.3828 0.8958 19 O(17) Bbb 0.0025 -0.181 -0.065 -0.060 0.5311 0.8192 0.2163 Bcc 0.0152 -1.097 -0.391 -0.366 0.8167 -0.4270 -0.3883 Baa -0.0059 0.426 0.152 0.142 0.2544 0.8682 0.4260 20 O(17) Bbb -0.0022 0.159 0.057 0.053 -0.0799 -0.4201 0.9039 Bcc 0.0081 -0.585 -0.209 -0.195 0.9638 -0.2640 -0.0375 --------------------------------------------------------------------------------- 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 ----1834.2195 -9.4093 -8.1679 -3.6167 -0.0006 0.0005 Low frequencies --- 0.0011 41.8279 118.1413 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.9616624 60.2359085 45.8762349 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 -- -1834.2194 41.7906 118.1407 Red. masses -- 1.1090 3.8570 5.6362 Frc consts -- 2.1983 0.0040 0.0463 IR Inten -- 669.3600 2.5085 5.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.18 -0.04 0.21 0.11 -0.03 -0.02 2 1 0.00 0.00 0.00 -0.18 0.02 0.30 0.09 -0.09 -0.01 3 1 0.00 0.00 0.00 -0.22 -0.02 0.28 0.18 -0.05 -0.09 4 1 0.00 0.00 0.00 -0.28 -0.14 0.14 0.11 0.07 0.00 5 6 -0.01 0.00 0.00 0.00 -0.01 0.09 0.04 -0.06 0.04 6 1 0.01 0.00 0.00 0.13 0.07 0.17 0.03 -0.14 0.03 7 6 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.04 -0.04 0.13 8 1 -0.02 -0.01 0.00 0.12 -0.07 -0.01 -0.14 0.02 0.16 9 6 0.03 -0.04 0.05 0.01 0.00 0.09 -0.03 -0.03 0.02 10 1 -0.04 0.05 -0.09 -0.04 -0.08 0.21 0.02 -0.02 0.01 11 1 -0.18 0.86 -0.46 0.07 -0.07 -0.02 0.07 -0.01 -0.01 12 6 0.00 0.01 -0.01 0.01 0.19 0.09 -0.16 -0.04 -0.11 13 1 0.01 0.00 0.00 0.04 0.24 -0.05 -0.21 -0.04 -0.12 14 1 0.00 -0.01 0.00 -0.01 0.17 0.15 -0.11 -0.03 -0.24 15 1 0.01 0.00 -0.01 -0.02 0.29 0.18 -0.28 -0.05 -0.07 16 8 0.01 0.01 0.02 0.02 -0.04 -0.08 0.07 -0.02 0.02 17 8 -0.01 -0.04 -0.01 0.15 -0.10 -0.10 0.09 0.00 0.00 18 1 0.00 0.00 0.00 -0.05 0.01 -0.18 -0.27 -0.05 -0.48 19 8 0.00 0.00 0.00 -0.03 0.02 -0.10 -0.02 -0.12 0.23 20 8 0.00 0.00 0.00 0.00 0.01 -0.16 -0.05 0.32 -0.25 4 5 6 A A A Frequencies -- 149.8645 192.0463 207.3591 Red. masses -- 2.9769 1.6315 1.7255 Frc consts -- 0.0394 0.0355 0.0437 IR Inten -- 2.2158 4.5813 10.9527 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.01 -0.10 0.00 -0.04 0.12 -0.02 2 1 0.08 0.00 -0.16 -0.01 -0.13 0.00 -0.01 0.20 -0.02 3 1 -0.04 -0.03 -0.03 0.03 -0.08 0.05 -0.11 0.10 -0.09 4 1 0.15 -0.08 0.02 -0.01 -0.12 -0.01 -0.01 0.14 0.00 5 6 -0.03 -0.05 0.00 -0.01 -0.04 -0.03 -0.01 0.02 0.03 6 1 -0.12 -0.01 -0.05 0.00 -0.03 -0.03 -0.03 0.02 0.02 7 6 0.04 -0.05 -0.02 -0.01 -0.04 -0.05 0.03 0.02 0.05 8 1 0.05 -0.06 -0.02 -0.04 -0.04 -0.04 0.05 0.02 0.05 9 6 0.05 -0.04 -0.03 -0.03 -0.01 -0.03 0.04 0.01 0.02 10 1 0.03 -0.14 0.13 -0.11 -0.02 -0.03 0.08 0.00 0.04 11 1 0.08 -0.09 -0.08 -0.04 0.01 -0.01 0.07 -0.03 0.00 12 6 -0.07 0.25 -0.13 0.05 0.07 0.05 -0.05 0.01 -0.07 13 1 -0.12 0.36 -0.45 0.49 0.03 0.37 0.26 -0.06 0.25 14 1 -0.02 0.14 -0.12 -0.15 0.56 0.02 -0.16 0.45 -0.30 15 1 -0.17 0.51 0.10 -0.11 -0.33 -0.17 -0.34 -0.41 -0.25 16 8 -0.07 -0.11 0.12 0.01 -0.01 -0.02 -0.03 -0.03 0.04 17 8 -0.08 -0.03 0.07 -0.03 0.00 -0.01 0.01 -0.02 0.02 18 1 0.07 0.09 0.06 0.06 -0.04 0.04 -0.10 0.18 -0.02 19 8 0.08 0.01 -0.03 0.04 -0.01 0.00 0.00 0.00 0.02 20 8 0.05 0.03 0.04 -0.02 0.11 0.06 0.06 -0.11 -0.07 7 8 9 A A A Frequencies -- 221.3649 235.8145 253.4477 Red. masses -- 1.0610 1.1107 3.9552 Frc consts -- 0.0306 0.0364 0.1497 IR Inten -- 76.7261 24.3301 16.9245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.04 0.02 0.01 0.15 0.06 -0.05 2 1 0.08 0.25 -0.19 -0.21 -0.28 0.38 0.12 -0.06 -0.09 3 1 -0.33 0.06 0.12 0.39 -0.03 -0.17 0.30 0.01 -0.23 4 1 0.14 -0.22 0.09 -0.37 0.38 -0.16 0.20 0.31 0.01 5 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.08 6 1 0.02 0.03 0.01 0.01 0.00 0.00 -0.05 -0.08 0.05 7 6 0.01 0.01 0.00 0.02 0.00 0.00 -0.02 -0.01 0.02 8 1 0.00 0.02 0.00 0.01 0.01 0.00 0.13 -0.14 -0.02 9 6 0.01 0.01 -0.01 0.02 0.00 -0.01 -0.02 -0.05 0.08 10 1 0.02 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.07 0.12 11 1 0.01 0.01 -0.01 0.01 0.00 0.00 0.05 -0.08 0.02 12 6 0.01 0.00 -0.02 0.01 0.01 -0.02 -0.10 -0.05 0.01 13 1 0.02 -0.01 0.00 0.02 0.02 -0.03 -0.07 -0.08 0.08 14 1 0.01 0.01 -0.03 0.01 0.03 -0.03 -0.10 0.04 -0.11 15 1 0.00 -0.02 -0.03 0.00 0.02 -0.01 -0.23 -0.16 -0.02 16 8 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.06 0.05 17 8 -0.01 0.01 0.01 -0.04 0.01 0.03 0.17 -0.09 -0.03 18 1 0.28 -0.76 -0.18 0.18 -0.43 -0.11 0.30 -0.44 0.06 19 8 -0.01 -0.02 0.02 0.01 -0.01 0.01 -0.08 0.18 -0.21 20 8 0.00 0.00 0.00 0.02 0.00 -0.01 -0.11 0.07 0.09 10 11 12 A A A Frequencies -- 312.7865 340.4692 429.1799 Red. masses -- 4.0500 3.1535 5.1103 Frc consts -- 0.2335 0.2154 0.5546 IR Inten -- 2.2218 0.1466 6.0054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 -0.06 -0.12 0.16 -0.05 0.07 0.04 0.08 2 1 0.00 0.15 -0.06 -0.06 0.52 0.15 0.06 -0.01 0.07 3 1 -0.02 0.06 -0.26 -0.42 0.10 -0.28 0.12 0.07 0.16 4 1 0.03 0.29 -0.01 -0.22 0.20 -0.10 0.06 -0.01 0.06 5 6 -0.08 -0.02 0.08 0.12 -0.10 0.02 0.07 0.10 0.00 6 1 -0.19 0.01 0.02 0.18 -0.14 0.05 0.11 0.13 0.03 7 6 -0.04 -0.05 -0.01 0.02 -0.13 -0.03 -0.01 0.09 0.00 8 1 -0.16 -0.11 0.01 0.05 -0.21 -0.05 -0.05 0.12 0.01 9 6 -0.04 0.02 -0.15 -0.04 -0.04 -0.02 0.18 -0.07 -0.09 10 1 -0.09 0.03 -0.18 -0.13 -0.02 -0.08 0.36 -0.11 0.02 11 1 0.01 0.08 -0.21 -0.04 0.04 0.06 0.15 -0.14 -0.02 12 6 0.18 0.04 0.04 -0.02 0.00 0.00 0.22 0.05 -0.16 13 1 0.27 0.06 0.04 -0.02 0.02 -0.06 0.37 0.11 -0.23 14 1 0.09 -0.01 0.34 -0.03 -0.02 0.03 0.15 0.15 -0.09 15 1 0.44 0.12 -0.01 -0.01 0.05 0.03 0.17 0.08 -0.12 16 8 -0.12 -0.13 0.17 0.18 0.00 0.01 0.04 0.01 -0.03 17 8 0.18 0.11 -0.12 -0.03 0.04 0.11 -0.04 -0.16 0.10 18 1 -0.10 -0.01 -0.03 -0.03 0.16 0.10 -0.27 0.09 0.06 19 8 -0.03 -0.09 0.06 0.01 -0.07 -0.10 -0.20 -0.04 0.04 20 8 -0.05 -0.01 -0.01 -0.08 0.07 0.05 -0.27 0.00 0.02 13 14 15 A A A Frequencies -- 457.6384 531.5548 536.0059 Red. masses -- 3.8709 4.6361 4.6710 Frc consts -- 0.4777 0.7718 0.7907 IR Inten -- 5.8307 5.1014 0.0721 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.02 -0.12 -0.17 -0.14 0.10 0.06 0.11 2 1 0.10 0.05 -0.18 -0.11 -0.07 -0.04 0.12 0.09 0.08 3 1 0.04 -0.02 -0.20 -0.23 -0.17 -0.14 0.08 0.04 0.03 4 1 0.28 0.25 0.20 -0.20 -0.24 -0.20 0.15 0.11 0.14 5 6 -0.12 -0.10 0.20 -0.01 -0.19 -0.04 0.13 -0.07 0.09 6 1 0.02 -0.31 0.26 -0.05 -0.37 -0.09 0.25 -0.06 0.16 7 6 -0.07 -0.14 0.15 0.06 0.01 0.23 0.00 0.05 0.06 8 1 -0.12 -0.29 0.14 0.17 0.01 0.21 -0.12 -0.12 0.06 9 6 0.00 -0.14 -0.09 0.16 0.10 0.09 -0.11 0.28 -0.10 10 1 -0.02 -0.12 -0.13 0.28 0.09 0.14 -0.19 0.38 -0.29 11 1 0.04 0.00 0.00 0.17 0.07 -0.11 -0.25 0.03 -0.09 12 6 0.08 0.02 -0.03 0.09 0.01 -0.04 0.00 0.03 -0.01 13 1 0.25 0.11 -0.16 -0.02 -0.04 0.01 -0.13 -0.07 0.18 14 1 -0.01 0.09 0.15 0.16 -0.04 -0.17 0.03 -0.11 0.07 15 1 0.12 0.13 0.03 0.04 -0.04 -0.06 0.25 -0.05 -0.16 16 8 0.00 0.17 -0.14 0.06 -0.08 0.02 0.06 -0.24 -0.05 17 8 -0.09 0.01 -0.02 -0.03 0.17 -0.06 -0.18 -0.12 -0.07 18 1 0.07 -0.11 -0.08 -0.03 -0.02 0.01 0.01 0.01 -0.02 19 8 0.00 0.10 0.01 -0.11 0.16 0.00 -0.02 0.08 0.01 20 8 0.08 -0.03 -0.04 -0.08 -0.02 0.00 0.04 0.00 -0.01 16 17 18 A A A Frequencies -- 565.2866 642.9612 805.3485 Red. masses -- 5.0118 3.0767 1.4877 Frc consts -- 0.9436 0.7494 0.5685 IR Inten -- 10.9030 5.0469 3.1593 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.09 -0.07 -0.07 -0.08 -0.03 -0.05 -0.01 2 1 0.08 -0.06 -0.08 -0.06 -0.09 -0.12 0.02 0.03 -0.10 3 1 0.20 0.06 0.03 -0.05 -0.08 -0.13 -0.07 -0.12 -0.28 4 1 0.24 0.20 0.21 -0.02 -0.01 -0.04 0.08 0.17 0.09 5 6 -0.06 0.03 0.10 -0.10 -0.04 0.03 -0.03 -0.07 0.07 6 1 -0.01 0.08 0.14 -0.15 -0.10 0.00 0.06 0.02 0.14 7 6 0.18 -0.12 0.02 0.05 -0.05 0.04 -0.05 0.08 -0.10 8 1 0.44 -0.15 -0.04 0.11 -0.10 0.01 -0.11 0.02 -0.09 9 6 0.14 0.10 0.14 0.01 0.22 -0.01 0.00 0.06 -0.01 10 1 0.08 0.07 0.17 -0.26 0.49 -0.51 0.22 -0.29 0.61 11 1 0.12 0.02 -0.04 -0.06 0.05 0.29 0.04 -0.01 -0.17 12 6 0.00 -0.01 0.01 0.04 0.04 -0.06 0.01 0.04 -0.02 13 1 -0.21 -0.08 0.07 -0.11 -0.02 0.03 -0.18 -0.10 0.23 14 1 0.14 -0.09 -0.26 0.11 -0.05 -0.14 0.10 -0.14 -0.06 15 1 -0.12 -0.09 0.00 0.08 0.01 -0.09 0.19 -0.14 -0.22 16 8 -0.12 0.03 -0.07 -0.04 0.13 0.00 0.02 0.04 0.00 17 8 -0.14 0.11 -0.16 0.11 -0.16 0.12 0.01 -0.02 0.03 18 1 -0.02 0.08 0.10 0.02 0.00 0.02 0.00 0.00 0.00 19 8 0.06 -0.24 -0.11 0.02 -0.06 -0.03 0.01 -0.03 0.00 20 8 -0.13 0.05 0.05 -0.01 0.01 0.01 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 867.1030 915.9626 961.2333 Red. masses -- 1.5893 1.8690 1.8724 Frc consts -- 0.7041 0.9239 1.0193 IR Inten -- 7.5509 1.3463 7.3204 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.01 0.11 -0.05 0.04 -0.02 -0.07 -0.03 2 1 0.00 0.06 0.25 0.17 0.46 0.52 0.01 0.03 -0.05 3 1 -0.02 0.12 0.29 -0.31 -0.10 -0.20 -0.08 -0.12 -0.23 4 1 -0.19 -0.24 -0.20 -0.23 0.02 -0.18 0.01 0.07 0.01 5 6 0.05 0.03 -0.06 0.09 -0.11 0.02 0.04 -0.01 0.05 6 1 -0.15 -0.15 -0.20 -0.11 -0.11 -0.09 0.08 0.14 0.09 7 6 0.01 -0.09 0.11 -0.02 0.04 -0.06 0.12 0.10 0.05 8 1 0.03 -0.16 0.10 -0.08 0.03 -0.05 0.26 0.10 0.02 9 6 -0.05 0.02 -0.04 0.02 0.00 0.02 0.00 -0.01 -0.09 10 1 0.01 -0.20 0.33 0.03 0.06 -0.07 0.31 0.05 -0.13 11 1 0.18 0.00 -0.19 -0.13 -0.03 0.12 0.12 -0.02 -0.10 12 6 -0.02 0.04 -0.04 0.03 -0.02 0.02 -0.14 -0.05 0.02 13 1 -0.06 -0.08 0.23 0.00 0.03 -0.12 0.27 0.05 -0.02 14 1 -0.02 -0.14 0.17 0.06 0.06 -0.15 -0.39 0.08 0.55 15 1 0.35 -0.08 -0.26 -0.20 0.02 0.13 0.19 0.13 0.01 16 8 -0.05 0.06 0.02 -0.11 0.08 0.03 -0.02 0.04 0.02 17 8 0.00 -0.04 0.00 -0.01 -0.02 -0.06 -0.01 -0.02 -0.02 18 1 0.03 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.03 19 8 0.00 -0.01 -0.03 0.00 0.01 0.02 0.05 -0.02 -0.01 20 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 22 23 24 A A A Frequencies -- 985.2239 1035.6695 1065.0057 Red. masses -- 4.3929 2.1196 2.4711 Frc consts -- 2.5123 1.3395 1.6513 IR Inten -- 24.7352 7.3250 4.5729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 0.08 -0.01 -0.07 -0.01 -0.11 2 1 0.02 0.04 -0.01 -0.06 -0.12 0.07 -0.12 -0.24 -0.22 3 1 0.00 -0.03 -0.08 0.09 0.17 0.35 0.07 0.02 0.05 4 1 0.03 0.07 0.03 -0.05 -0.21 -0.08 -0.03 -0.20 -0.11 5 6 0.00 0.01 -0.01 -0.07 -0.05 0.02 0.10 0.08 0.08 6 1 0.00 0.21 0.01 -0.18 -0.40 -0.09 0.17 0.17 0.13 7 6 0.17 -0.14 -0.11 -0.10 0.06 0.01 0.03 -0.04 0.01 8 1 -0.04 -0.07 -0.05 -0.18 -0.10 0.01 -0.25 -0.40 0.03 9 6 0.02 -0.05 -0.06 0.03 0.06 -0.04 0.00 0.04 -0.10 10 1 -0.52 -0.14 -0.02 0.47 0.02 0.12 0.17 -0.11 0.16 11 1 0.12 -0.01 -0.02 -0.31 0.06 0.04 -0.12 -0.05 -0.01 12 6 -0.03 0.07 0.05 -0.01 -0.03 0.04 0.03 -0.03 0.10 13 1 -0.37 -0.10 0.31 0.06 0.04 -0.12 -0.12 0.04 -0.15 14 1 0.14 -0.17 -0.14 -0.06 0.11 0.01 0.10 0.09 -0.24 15 1 0.01 -0.16 -0.12 -0.15 0.06 0.16 -0.38 -0.02 0.26 16 8 -0.01 0.02 0.00 0.03 -0.02 -0.02 0.03 0.09 0.13 17 8 0.00 -0.01 0.00 0.02 0.00 0.02 -0.05 -0.08 -0.12 18 1 -0.13 -0.12 -0.04 0.10 -0.02 0.05 -0.03 0.01 -0.01 19 8 0.16 0.21 0.18 0.17 -0.01 -0.01 -0.03 0.00 0.00 20 8 -0.23 -0.10 -0.08 -0.11 -0.04 -0.04 0.02 0.01 0.01 25 26 27 A A A Frequencies -- 1082.4245 1091.5062 1104.9350 Red. masses -- 2.1132 4.3466 2.0696 Frc consts -- 1.4588 3.0511 1.4887 IR Inten -- 4.1903 6.5234 17.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.01 0.03 0.07 0.00 -0.07 -0.02 2 1 0.01 0.04 0.10 0.03 0.07 0.02 0.05 0.10 -0.03 3 1 0.00 0.06 0.11 -0.02 0.01 -0.01 -0.11 -0.13 -0.25 4 1 -0.02 -0.01 0.00 0.04 0.13 0.10 -0.04 0.08 -0.02 5 6 -0.08 -0.04 -0.01 -0.15 -0.02 -0.08 0.09 0.11 -0.01 6 1 -0.17 -0.19 -0.09 -0.15 -0.12 -0.11 0.24 0.21 0.11 7 6 0.01 -0.02 -0.08 -0.12 0.01 -0.02 -0.18 -0.03 0.08 8 1 -0.15 -0.06 -0.06 0.05 0.35 -0.02 -0.31 -0.02 0.11 9 6 0.15 0.03 -0.11 -0.01 -0.01 0.13 0.01 0.03 0.04 10 1 0.22 0.13 -0.28 -0.18 0.17 -0.20 0.02 0.15 -0.15 11 1 0.62 -0.04 -0.35 0.46 -0.32 0.08 0.62 -0.03 -0.32 12 6 -0.09 0.02 0.14 0.00 0.00 -0.07 0.03 0.00 0.02 13 1 -0.24 -0.03 0.19 0.15 0.00 -0.01 -0.02 0.00 -0.02 14 1 -0.05 -0.01 0.05 -0.04 -0.04 0.10 0.06 0.02 -0.08 15 1 -0.15 -0.04 0.11 0.25 0.03 -0.15 -0.07 -0.01 0.06 16 8 0.03 -0.01 -0.02 0.21 0.09 0.23 -0.05 -0.02 -0.03 17 8 0.00 -0.01 0.03 -0.10 -0.10 -0.21 0.00 0.01 0.04 18 1 -0.06 0.00 -0.03 0.06 -0.01 0.02 0.12 0.02 0.05 19 8 -0.09 0.00 0.01 0.07 0.00 -0.01 0.11 -0.01 -0.04 20 8 0.05 0.02 0.02 -0.03 -0.01 -0.02 -0.04 -0.02 -0.02 28 29 30 A A A Frequencies -- 1145.3223 1161.0306 1174.8020 Red. masses -- 1.9221 1.8299 2.2844 Frc consts -- 1.4855 1.4534 1.8576 IR Inten -- 1.8185 14.1428 6.5226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.11 0.01 -0.03 -0.03 -0.02 -0.01 0.07 2 1 -0.10 -0.20 0.05 0.02 0.03 0.04 0.04 0.07 -0.05 3 1 0.02 0.13 0.28 -0.09 -0.04 -0.06 0.03 -0.05 -0.09 4 1 -0.14 -0.38 -0.26 -0.09 -0.04 -0.10 0.11 0.18 0.17 5 6 0.02 -0.04 0.17 0.00 0.06 0.04 -0.03 -0.04 -0.08 6 1 0.06 -0.21 0.17 0.08 0.00 0.08 -0.10 -0.12 -0.14 7 6 0.02 0.14 -0.05 -0.06 0.05 0.06 0.05 0.13 0.15 8 1 0.11 0.06 -0.08 -0.11 0.04 0.07 0.24 0.33 0.13 9 6 -0.05 -0.07 0.05 0.13 -0.12 -0.04 -0.09 -0.05 -0.16 10 1 -0.44 0.02 -0.17 0.06 0.03 -0.31 -0.29 -0.20 0.02 11 1 0.40 -0.09 -0.16 -0.44 -0.02 0.38 0.06 0.02 -0.20 12 6 0.03 0.01 -0.02 -0.05 0.12 0.03 0.07 0.02 0.08 13 1 -0.02 -0.01 0.02 -0.31 -0.07 0.40 -0.28 0.00 -0.03 14 1 0.07 -0.05 -0.07 0.09 -0.20 0.03 0.22 0.01 -0.32 15 1 0.02 -0.04 -0.06 0.15 -0.15 -0.24 -0.33 -0.13 0.13 16 8 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.01 0.01 0.01 17 8 -0.02 0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 0.01 18 1 0.03 0.02 0.02 0.08 0.02 0.04 0.16 0.05 0.09 19 8 0.01 -0.03 0.00 0.01 -0.04 -0.04 0.03 -0.05 -0.05 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1193.7792 1288.0688 1317.7779 Red. masses -- 2.6379 1.2649 1.2301 Frc consts -- 2.2149 1.2364 1.2586 IR Inten -- 17.2895 2.1105 4.5286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 0.05 0.02 0.02 -0.04 0.02 0.02 -0.03 2 1 -0.12 -0.25 -0.34 -0.01 -0.01 0.07 -0.02 -0.01 0.12 3 1 0.39 0.10 0.13 0.01 0.06 0.12 0.00 0.07 0.15 4 1 0.34 0.02 0.33 -0.03 -0.08 -0.08 0.00 -0.05 -0.05 5 6 0.21 -0.19 -0.09 -0.01 -0.03 0.02 -0.04 -0.07 0.00 6 1 0.22 -0.24 -0.08 0.27 0.17 0.21 0.16 0.32 0.18 7 6 -0.05 0.01 -0.02 -0.07 -0.09 -0.01 0.03 -0.04 0.02 8 1 -0.16 0.12 0.01 0.59 0.51 -0.08 -0.49 0.55 0.21 9 6 0.05 -0.03 0.04 -0.04 0.01 -0.04 0.06 0.04 -0.02 10 1 0.08 0.11 -0.18 0.36 0.07 -0.06 -0.28 -0.11 0.15 11 1 0.08 -0.02 0.09 -0.03 0.04 -0.05 -0.05 0.03 0.05 12 6 -0.03 0.04 0.00 0.01 0.02 0.03 -0.01 -0.03 -0.01 13 1 -0.03 -0.01 0.12 -0.09 0.01 0.00 0.04 -0.02 -0.01 14 1 0.01 -0.08 0.04 0.07 0.00 -0.11 -0.09 0.06 0.09 15 1 0.11 -0.04 -0.11 -0.02 -0.05 -0.02 -0.01 0.08 0.07 16 8 -0.12 0.07 0.04 -0.01 0.01 0.01 0.00 0.01 0.00 17 8 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.03 0.02 0.02 -0.10 -0.04 -0.05 0.16 0.05 0.07 19 8 0.00 0.01 -0.01 0.00 0.02 0.02 -0.01 -0.01 -0.03 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1338.1737 1366.2287 1396.0773 Red. masses -- 1.3137 1.3428 1.3203 Frc consts -- 1.3860 1.4768 1.5162 IR Inten -- 8.9644 9.1969 42.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.03 0.00 -0.02 0.00 -0.02 0.00 2 1 -0.03 -0.02 0.10 0.03 0.13 0.18 0.01 0.02 -0.01 3 1 0.02 0.05 0.09 0.01 0.06 0.19 -0.03 -0.02 -0.01 4 1 0.05 -0.04 0.01 0.05 0.09 0.01 -0.02 0.06 0.00 5 6 -0.02 -0.10 -0.01 -0.10 -0.04 -0.11 -0.01 0.05 0.01 6 1 -0.29 0.72 -0.06 0.70 -0.03 0.37 0.11 -0.35 0.03 7 6 0.04 0.03 0.03 0.02 0.05 0.01 0.09 -0.04 -0.04 8 1 -0.20 -0.23 0.05 0.03 -0.47 -0.06 -0.24 0.19 0.07 9 6 -0.08 -0.04 0.04 -0.01 -0.01 0.01 -0.08 -0.02 0.03 10 1 0.37 0.14 -0.18 -0.02 0.00 -0.01 0.33 0.09 -0.08 11 1 0.07 -0.03 -0.02 0.02 -0.03 0.00 0.02 0.00 -0.01 12 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 13 1 -0.03 0.04 -0.02 0.01 -0.01 0.01 0.09 0.12 -0.20 14 1 0.11 -0.09 -0.10 0.01 -0.01 0.01 0.11 -0.05 -0.22 15 1 0.03 -0.11 -0.11 -0.02 0.01 0.01 0.19 -0.14 -0.17 16 8 0.02 0.01 -0.02 -0.02 0.01 0.03 -0.01 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.02 -0.01 0.00 0.05 0.03 0.03 0.56 0.18 0.25 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 37 38 39 A A A Frequencies -- 1412.0115 1417.2233 1419.7566 Red. masses -- 1.1946 1.3210 1.3877 Frc consts -- 1.4033 1.5632 1.6480 IR Inten -- 13.9652 26.5742 4.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.07 -0.08 -0.10 -0.02 -0.01 -0.03 2 1 -0.01 -0.15 -0.11 -0.01 0.41 0.38 -0.02 0.07 0.12 3 1 -0.08 -0.01 -0.14 0.29 0.05 0.38 0.09 0.02 0.08 4 1 -0.10 -0.12 -0.07 0.37 0.24 0.24 0.11 0.01 0.06 5 6 0.01 -0.02 -0.01 0.03 0.03 0.04 0.02 -0.02 0.00 6 1 -0.06 0.18 -0.02 -0.16 -0.04 -0.08 -0.14 0.25 -0.05 7 6 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.08 0.01 0.01 8 1 0.24 -0.15 -0.09 0.04 0.03 -0.02 0.30 -0.19 -0.10 9 6 0.02 0.01 0.00 -0.01 0.00 0.01 0.09 0.02 -0.03 10 1 -0.03 -0.01 0.02 0.04 0.01 -0.01 -0.31 -0.10 0.09 11 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.02 0.02 12 6 0.04 0.00 -0.05 0.03 0.01 -0.04 -0.08 -0.03 0.08 13 1 -0.14 -0.14 0.25 -0.09 -0.09 0.16 0.24 0.16 -0.28 14 1 -0.09 0.02 0.25 -0.04 -0.01 0.17 0.05 0.06 -0.36 15 1 -0.24 0.12 0.16 -0.18 0.06 0.09 0.40 -0.02 -0.13 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.63 0.19 0.28 0.14 0.04 0.06 0.28 0.08 0.12 19 8 -0.03 0.00 0.05 -0.01 0.00 0.01 -0.01 0.00 0.03 20 8 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 40 41 42 A A A Frequencies -- 1490.2248 1496.3844 1497.5013 Red. masses -- 1.0478 1.0453 1.0484 Frc consts -- 1.3710 1.3790 1.3851 IR Inten -- 5.6437 5.5036 1.8878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.02 0.02 0.00 -0.03 0.02 2 1 -0.03 -0.04 0.07 0.19 0.37 -0.35 0.15 0.22 -0.37 3 1 -0.02 -0.01 -0.05 0.37 0.01 0.12 0.16 0.04 0.24 4 1 0.06 -0.05 0.03 -0.31 0.00 -0.18 -0.32 0.20 -0.17 5 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.01 6 1 0.00 0.01 0.00 0.00 0.06 0.03 -0.02 0.04 0.01 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.00 -0.02 -0.01 -0.02 -0.01 0.02 0.02 0.00 9 6 0.03 0.03 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 10 1 -0.11 -0.02 0.05 -0.02 0.00 0.00 -0.01 -0.01 0.01 11 1 -0.01 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.04 12 6 0.01 0.04 0.01 0.03 -0.01 0.01 -0.04 0.02 -0.01 13 1 0.12 0.19 -0.39 -0.38 0.01 -0.26 0.46 0.02 0.22 14 1 0.03 -0.39 0.42 -0.17 0.30 0.15 0.20 -0.41 -0.10 15 1 -0.37 -0.50 -0.22 0.10 -0.17 -0.15 -0.18 0.10 0.12 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.01 0.02 0.01 0.01 0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1503.8389 1627.1074 3011.3658 Red. masses -- 1.0527 1.0501 1.0828 Frc consts -- 1.4026 1.6380 5.7851 IR Inten -- 7.6632 19.1660 14.1741 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.29 -0.15 0.00 0.01 0.00 -0.02 0.01 0.00 3 1 -0.49 0.10 0.43 0.01 0.00 0.01 0.00 0.00 0.00 4 1 -0.10 0.61 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.05 0.01 -0.05 -0.01 0.00 0.00 0.05 0.01 -0.08 7 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.08 8 1 0.03 -0.02 -0.02 0.01 -0.02 -0.01 0.21 -0.12 0.95 9 6 0.01 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 10 1 -0.02 0.00 0.00 0.06 -0.08 0.12 0.00 0.00 0.00 11 1 0.01 0.01 0.01 0.46 0.53 0.69 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.14 0.00 -0.10 0.02 0.00 0.00 0.01 -0.05 -0.02 14 1 -0.07 0.11 0.07 0.01 -0.02 -0.01 0.03 0.01 0.02 15 1 0.03 -0.07 -0.06 -0.02 0.01 0.02 -0.04 0.07 -0.09 16 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 1 0.01 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 46 47 48 A A A Frequencies -- 3027.3567 3050.9039 3060.8642 Red. masses -- 1.0445 1.0846 1.0368 Frc consts -- 5.6401 5.9482 5.7234 IR Inten -- 22.9483 27.8475 15.2755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.04 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.45 -0.14 0.08 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 -0.15 4 1 0.00 0.00 0.00 0.08 0.02 -0.12 -0.38 -0.08 0.57 5 6 0.00 0.00 0.00 0.04 0.01 -0.07 0.00 0.00 -0.01 6 1 0.01 0.00 -0.01 -0.50 -0.12 0.84 -0.05 -0.01 0.08 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.03 -0.02 0.13 0.02 -0.01 0.08 0.01 -0.01 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.38 0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.29 -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.47 0.64 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3099.0640 3135.8528 3137.9795 Red. masses -- 1.0914 1.0952 1.1011 Frc consts -- 6.1758 6.3454 6.3883 IR Inten -- 7.9138 8.0304 17.9956 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 -0.06 -0.05 0.05 2 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.32 -0.11 0.08 3 1 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.60 -0.16 4 1 0.00 0.00 0.00 0.02 0.00 -0.03 0.37 0.07 -0.57 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 -0.09 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.01 0.01 0.00 0.04 0.03 0.00 0.00 0.00 10 1 0.01 -0.08 -0.04 0.06 -0.51 -0.30 -0.01 0.04 0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 -0.07 0.02 -0.05 -0.04 -0.04 0.00 0.00 0.00 13 1 -0.12 0.71 0.27 -0.07 0.32 0.11 0.00 -0.01 0.00 14 1 -0.31 -0.16 -0.12 0.61 0.27 0.24 -0.02 -0.01 -0.01 15 1 -0.15 0.27 -0.39 0.03 -0.08 0.08 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 0.00 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 -- 3149.3521 3157.2115 3843.1124 Red. masses -- 1.0923 1.1029 1.0683 Frc consts -- 6.3831 6.4770 9.2962 IR Inten -- 10.1603 6.6235 49.1171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.06 -0.02 0.00 0.00 0.00 2 1 -0.02 0.01 0.00 0.76 -0.23 0.15 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.55 0.15 0.00 0.00 0.00 4 1 -0.01 0.00 0.02 0.05 0.02 -0.10 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.68 0.41 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.31 0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.43 0.19 0.16 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.33 -0.88 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.06 ------------------- - 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 -- 967.620481336.445421739.24097 X 0.98702 0.15879 -0.02400 Y -0.15834 0.98719 0.01970 Z 0.02682 -0.01564 0.99952 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08951 0.06481 0.04980 Rotational constants (GHZ): 1.86513 1.35040 1.03766 1 imaginary frequencies ignored. Zero-point vibrational energy 419102.7 (Joules/Mol) 100.16794 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.13 169.98 215.62 276.31 298.34 (Kelvin) 318.49 339.28 364.65 450.03 489.86 617.49 658.44 764.79 771.19 813.32 925.08 1158.72 1247.57 1317.86 1383.00 1417.52 1490.10 1532.30 1557.37 1570.43 1589.75 1647.86 1670.46 1690.28 1717.58 1853.24 1895.99 1925.33 1965.70 2008.64 2031.57 2039.07 2042.71 2144.10 2152.96 2154.57 2163.69 2341.04 4332.68 4355.69 4389.56 4403.90 4458.86 4511.79 4514.85 4531.21 4542.52 5529.37 Zero-point correction= 0.159628 (Hartree/Particle) Thermal correction to Energy= 0.169906 Thermal correction to Enthalpy= 0.170850 Thermal correction to Gibbs Free Energy= 0.123511 Sum of electronic and zero-point Energies= -497.657862 Sum of electronic and thermal Energies= -497.647584 Sum of electronic and thermal Enthalpies= -497.646640 Sum of electronic and thermal Free Energies= -497.693978 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.617 37.405 99.632 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.199 Vibrational 104.840 31.443 28.442 Vibration 1 0.594 1.980 5.172 Vibration 2 0.608 1.934 3.131 Vibration 3 0.618 1.903 2.674 Vibration 4 0.634 1.851 2.208 Vibration 5 0.641 1.829 2.067 Vibration 6 0.648 1.809 1.948 Vibration 7 0.655 1.786 1.834 Vibration 8 0.665 1.757 1.706 Vibration 9 0.701 1.649 1.348 Vibration 10 0.720 1.595 1.210 Vibration 11 0.791 1.407 0.861 Vibration 12 0.816 1.344 0.773 Vibration 13 0.887 1.180 0.584 Vibration 14 0.891 1.170 0.574 Vibration 15 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.154458D-56 -56.811191 -130.812601 Total V=0 0.409574D+17 16.612332 38.251309 Vib (Bot) 0.233159D-70 -70.632348 -162.636992 Vib (Bot) 1 0.495025D+01 0.694627 1.599438 Vib (Bot) 2 0.173052D+01 0.238177 0.548422 Vib (Bot) 3 0.135307D+01 0.131320 0.302375 Vib (Bot) 4 0.104137D+01 0.017604 0.040534 Vib (Bot) 5 0.958846D+00 -0.018251 -0.042025 Vib (Bot) 6 0.893052D+00 -0.049123 -0.113111 Vib (Bot) 7 0.833079D+00 -0.079314 -0.182627 Vib (Bot) 8 0.768802D+00 -0.114185 -0.262922 Vib (Bot) 9 0.603562D+00 -0.219278 -0.504906 Vib (Bot) 10 0.545218D+00 -0.263430 -0.606569 Vib (Bot) 11 0.406240D+00 -0.391217 -0.900810 Vib (Bot) 12 0.372390D+00 -0.429002 -0.987814 Vib (Bot) 13 0.300434D+00 -0.522250 -1.202526 Vib (Bot) 14 0.296700D+00 -0.527683 -1.215035 Vib (Bot) 15 0.273527D+00 -0.563000 -1.296354 Vib (V=0) 0.618265D+03 2.791175 6.426918 Vib (V=0) 1 0.547544D+01 0.738419 1.700272 Vib (V=0) 2 0.230130D+01 0.361974 0.833476 Vib (V=0) 3 0.194250D+01 0.288360 0.663974 Vib (V=0) 4 0.165518D+01 0.218846 0.503911 Vib (V=0) 5 0.158138D+01 0.199037 0.458298 Vib (V=0) 6 0.152349D+01 0.182841 0.421007 Vib (V=0) 7 0.147161D+01 0.167792 0.386355 Vib (V=0) 8 0.141709D+01 0.151398 0.348607 Vib (V=0) 9 0.128377D+01 0.108486 0.249797 Vib (V=0) 10 0.123977D+01 0.093342 0.214928 Vib (V=0) 11 0.114423D+01 0.058513 0.134731 Vib (V=0) 12 0.112344D+01 0.050549 0.116393 Vib (V=0) 13 0.108332D+01 0.034756 0.080029 Vib (V=0) 14 0.108140D+01 0.033988 0.078260 Vib (V=0) 15 0.106993D+01 0.029354 0.067591 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.536852D+06 5.729854 13.193477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001487 -0.000000031 -0.000000432 2 1 -0.000001064 0.000001216 -0.000000091 3 1 0.000000183 -0.000000228 -0.000000322 4 1 0.000000269 -0.000000096 -0.000000189 5 6 0.000003790 -0.000000079 -0.000000211 6 1 -0.000000410 -0.000002352 -0.000001016 7 6 -0.000007239 0.000002749 0.000004953 8 1 -0.000000858 -0.000001532 -0.000000726 9 6 0.000005355 -0.000002388 -0.000007284 10 1 0.000000181 -0.000000825 0.000002246 11 1 -0.000003137 0.000000543 0.000008573 12 6 -0.000000974 0.000003226 -0.000001973 13 1 0.000000595 -0.000000447 -0.000000296 14 1 -0.000000530 0.000000113 0.000000427 15 1 -0.000000391 -0.000000700 -0.000000026 16 8 0.000001545 0.000003798 0.000001353 17 8 -0.000000280 -0.000002041 -0.000002330 18 1 -0.000001359 0.000000007 0.000000168 19 8 -0.000001053 -0.000001190 0.000000104 20 8 0.000003889 0.000000257 -0.000002926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008573 RMS 0.000002466 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014373 RMS 0.000003857 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 --- -0.18258 0.00112 0.00263 0.00277 0.00570 Eigenvalues --- 0.01106 0.01340 0.02747 0.03852 0.04042 Eigenvalues --- 0.04435 0.04547 0.04828 0.05654 0.05785 Eigenvalues --- 0.05826 0.06466 0.06788 0.07193 0.09895 Eigenvalues --- 0.12049 0.12192 0.12484 0.13566 0.14552 Eigenvalues --- 0.14857 0.15700 0.17108 0.18574 0.18922 Eigenvalues --- 0.19541 0.22366 0.25403 0.27703 0.28393 Eigenvalues --- 0.29603 0.30851 0.31421 0.31771 0.32624 Eigenvalues --- 0.33095 0.34088 0.34105 0.34184 0.34625 Eigenvalues --- 0.34856 0.35019 0.35092 0.35237 0.43657 Eigenvalues --- 0.52965 0.59882 0.72053 1.52156 Eigenvectors required to have negative eigenvalues: R13 R17 D21 A12 A14 1 0.94339 -0.17403 0.08081 -0.07889 -0.06787 A29 D23 D25 D26 D35 1 -0.06241 -0.06097 -0.05969 0.05826 -0.05786 Angle between quadratic step and forces= 82.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026200 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 0.00000 0.00000 -0.00001 -0.00001 2.05598 R2 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06087 R4 2.85681 0.00000 0.00000 0.00000 0.00000 2.85681 R5 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R6 2.96154 0.00000 0.00000 0.00000 0.00000 2.96154 R7 2.67292 0.00000 0.00000 0.00000 0.00000 2.67292 R8 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R9 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R10 2.68063 0.00000 0.00000 0.00002 0.00002 2.68065 R11 2.05320 0.00000 0.00000 0.00000 0.00000 2.05319 R12 2.83782 0.00000 0.00000 0.00000 0.00000 2.83782 R13 2.22319 0.00000 0.00000 -0.00002 -0.00002 2.22317 R14 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R15 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R16 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 R17 2.61891 0.00000 0.00000 0.00001 0.00001 2.61892 R18 1.81791 0.00000 0.00000 0.00000 0.00000 1.81791 R19 2.69793 0.00000 0.00000 0.00000 0.00000 2.69793 A1 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A2 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A3 1.90988 0.00000 0.00000 0.00002 0.00002 1.90990 A4 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A5 1.93062 0.00000 0.00000 -0.00001 -0.00001 1.93061 A6 1.92705 0.00000 0.00000 -0.00001 -0.00001 1.92704 A7 1.94759 0.00000 0.00000 0.00002 0.00002 1.94762 A8 1.98200 0.00001 0.00000 0.00002 0.00002 1.98202 A9 1.85817 -0.00001 0.00000 -0.00001 -0.00001 1.85816 A10 1.86180 -0.00001 0.00000 -0.00002 -0.00002 1.86179 A11 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A12 1.92406 0.00000 0.00000 -0.00001 -0.00001 1.92405 A13 1.89160 0.00000 0.00000 0.00002 0.00002 1.89162 A14 1.97468 0.00000 0.00000 0.00002 0.00002 1.97470 A15 1.94399 0.00000 0.00000 -0.00002 -0.00002 1.94398 A16 1.91496 0.00000 0.00000 0.00001 0.00001 1.91496 A17 1.89367 0.00000 0.00000 0.00002 0.00002 1.89369 A18 1.84336 -0.00001 0.00000 -0.00005 -0.00005 1.84331 A19 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A20 2.03404 0.00001 0.00000 0.00002 0.00002 2.03406 A21 2.02559 0.00000 0.00000 -0.00001 -0.00001 2.02558 A22 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A23 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A24 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A25 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A26 1.88026 0.00000 0.00000 0.00001 0.00001 1.88027 A27 1.88500 0.00000 0.00000 -0.00001 -0.00001 1.88499 A28 1.88772 0.00000 0.00000 0.00000 0.00000 1.88772 A29 1.73206 -0.00001 0.00000 -0.00001 -0.00001 1.73205 A30 1.87842 0.00001 0.00000 0.00006 0.00006 1.87848 A31 1.76492 0.00000 0.00000 0.00000 0.00000 1.76492 D1 -1.08939 0.00000 0.00000 -0.00002 -0.00002 -1.08941 D2 1.01563 0.00000 0.00000 -0.00001 -0.00001 1.01562 D3 3.13615 0.00000 0.00000 -0.00002 -0.00002 3.13613 D4 1.01061 0.00000 0.00000 -0.00001 -0.00001 1.01060 D5 3.11563 0.00000 0.00000 0.00000 0.00000 3.11564 D6 -1.04703 0.00000 0.00000 -0.00001 -0.00001 -1.04704 D7 3.10974 0.00000 0.00000 -0.00002 -0.00002 3.10972 D8 -1.06842 0.00000 0.00000 -0.00001 -0.00001 -1.06843 D9 1.05210 0.00000 0.00000 -0.00002 -0.00002 1.05208 D10 0.20251 0.00000 0.00000 0.00027 0.00027 0.20279 D11 2.33034 0.00001 0.00000 0.00031 0.00031 2.33065 D12 -1.87942 0.00000 0.00000 0.00025 0.00025 -1.87917 D13 2.35523 0.00000 0.00000 0.00030 0.00030 2.35554 D14 -1.80013 0.00001 0.00000 0.00034 0.00034 -1.79979 D15 0.27329 0.00000 0.00000 0.00028 0.00028 0.27358 D16 -1.88078 0.00000 0.00000 0.00029 0.00029 -1.88050 D17 0.24704 0.00001 0.00000 0.00032 0.00032 0.24736 D18 2.32046 0.00000 0.00000 0.00026 0.00026 2.32073 D19 3.04483 0.00001 0.00000 -0.00011 -0.00011 3.04472 D20 0.94890 0.00001 0.00000 -0.00013 -0.00013 0.94877 D21 -1.08133 0.00001 0.00000 -0.00010 -0.00010 -1.08143 D22 2.31564 0.00000 0.00000 -0.00030 -0.00030 2.31535 D23 -1.55328 0.00000 0.00000 -0.00029 -0.00029 -1.55357 D24 -1.85286 0.00000 0.00000 -0.00025 -0.00025 -1.85311 D25 0.56140 0.00000 0.00000 -0.00024 -0.00024 0.56116 D26 0.18488 0.00000 0.00000 -0.00026 -0.00026 0.18463 D27 2.59915 0.00000 0.00000 -0.00024 -0.00024 2.59890 D28 1.10224 0.00000 0.00000 -0.00018 -0.00018 1.10205 D29 -0.97847 0.00000 0.00000 -0.00021 -0.00021 -0.97868 D30 -3.03059 0.00000 0.00000 -0.00020 -0.00020 -3.03078 D31 0.94235 0.00000 0.00000 -0.00014 -0.00014 0.94221 D32 3.04923 0.00000 0.00000 -0.00014 -0.00014 3.04909 D33 -1.14143 0.00000 0.00000 -0.00016 -0.00016 -1.14158 D34 -2.94802 0.00000 0.00000 -0.00013 -0.00013 -2.94815 D35 -0.84114 0.00000 0.00000 -0.00013 -0.00013 -0.84127 D36 1.25139 0.00000 0.00000 -0.00014 -0.00014 1.25125 D37 1.07060 0.00001 0.00000 -0.00004 -0.00004 1.07056 D38 -2.12400 0.00000 0.00000 0.00033 0.00033 -2.12367 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-3.170547D-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) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5672 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4144 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0967 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5041 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4185 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5017 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1765 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0882 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3859 -DE/DX = 0.0 ! ! R18 R(18,20) 0.962 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4277 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5405 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4281 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6259 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6166 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4116 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.5888 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.5604 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.4654 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.6735 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.2336 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2407 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3808 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.1407 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.3827 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7189 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.4994 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.6165 -DE/DX = 0.0 ! ! A19 A(7,9,10) 113.1049 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.5421 -DE/DX = 0.0 ! ! A21 A(10,9,12) 116.0577 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.9113 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1603 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.485 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.4283 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.7312 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.0025 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1584 -DE/DX = 0.0 ! ! A29 A(11,17,16) 99.2398 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.6256 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.1224 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -62.4176 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 58.1915 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 179.6882 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.9036 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 178.5127 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -59.9906 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.1752 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -61.2157 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.281 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 11.6032 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 133.5184 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -107.6831 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 134.9448 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -103.14 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 15.6585 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -107.7608 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 14.1544 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 132.9528 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 174.4558 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.3679 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -61.9557 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 132.6765 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -88.9964 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -106.1612 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 32.166 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) 10.5931 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 148.9202 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 63.1534 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -56.0622 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -173.6398 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 53.9927 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 174.708 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -65.3989 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -168.9089 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -48.1936 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 71.6994 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 61.3406 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1346 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 19:49:16 2017.