Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8108982/Gau-24096.inp" -scrdir="/scratch/8108982/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24101. 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 15-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-rs-avtz-r13.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.16183 2.39149 -0.32334 6 -1.7247 1.48368 -0.08727 1 -1.85829 1.44052 0.99803 1 -2.70781 1.55519 -0.56559 6 -0.99168 0.24859 -0.60232 1 -0.87449 0.30795 -1.6932 6 0.40452 0.03402 0.02426 1 0.34559 0.06068 1.11489 6 1.13337 -1.20906 -0.47914 1 1.28084 -1.1167 -1.56413 1 0.4645 -2.06279 -0.32594 6 2.47517 -1.45205 0.22103 1 2.33922 -1.58379 1.30159 1 3.16809 -0.61779 0.06758 1 2.95037 -2.35949 -0.1683 8 -1.77849 -0.94663 -0.48638 8 -1.96941 -1.23203 0.93594 1 -2.9401 -1.17764 0.99387 8 1.21708 1.19999 -0.36615 8 1.43254 2.04509 0.62974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(2,3) 1.0943 estimate D2E/DX2 ! ! R3 R(2,4) 1.0956 estimate D2E/DX2 ! ! R4 R(2,5) 1.5258 estimate D2E/DX2 ! ! R5 R(5,6) 1.0988 estimate D2E/DX2 ! ! R6 R(5,7) 1.5453 estimate D2E/DX2 ! ! R7 R(5,16) 1.4356 estimate D2E/DX2 ! ! R8 R(7,8) 1.0926 estimate D2E/DX2 ! ! R9 R(7,9) 1.5264 estimate D2E/DX2 ! ! R10 R(7,19) 1.4738 estimate D2E/DX2 ! ! R11 R(9,10) 1.0989 estimate D2E/DX2 ! ! R12 R(9,11) 1.0953 estimate D2E/DX2 ! ! R13 R(9,12) 1.5329 estimate D2E/DX2 ! ! R14 R(12,13) 1.097 estimate D2E/DX2 ! ! R15 R(12,14) 1.0953 estimate D2E/DX2 ! ! R16 R(12,15) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.4632 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3238 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0326 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2588 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5922 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.026 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1926 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6667 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0383 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.1785 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.5419 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.2823 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.5806 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.2932 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.6488 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.2536 estimate D2E/DX2 ! ! A15 A(5,7,19) 106.3126 estimate D2E/DX2 ! ! A16 A(8,7,9) 112.0146 estimate D2E/DX2 ! ! A17 A(8,7,19) 105.9541 estimate D2E/DX2 ! ! A18 A(9,7,19) 107.0767 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.7395 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.2801 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.3554 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5931 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2951 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.3101 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1289 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.656 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.4002 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9313 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7131 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8559 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.2042 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.1935 estimate D2E/DX2 ! ! A33 A(7,19,20) 113.2971 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.3928 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.5973 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -171.6777 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.5841 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -58.4258 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 68.2992 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.9286 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.0813 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -52.3562 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 51.8723 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 179.3997 estimate D2E/DX2 ! ! D12 D(2,5,7,19) -62.7317 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 174.8213 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -57.6514 estimate D2E/DX2 ! ! D15 D(6,5,7,19) 60.2172 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -76.0106 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 51.5167 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 169.3853 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -66.2969 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 176.6419 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 62.4801 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 60.6844 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -54.2354 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -176.2599 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -172.4916 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 72.5886 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -49.4359 estimate D2E/DX2 ! ! D28 D(19,7,9,10) -56.7468 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -171.6666 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 66.3089 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 106.6358 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -11.1271 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -130.8404 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 59.9262 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -60.6427 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 179.3803 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.8795 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.5516 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -58.4254 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.3935 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.0377 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.0606 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 118.7183 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.161832 2.391495 -0.323344 2 6 0 -1.724702 1.483675 -0.087268 3 1 0 -1.858294 1.440522 0.998027 4 1 0 -2.707807 1.555193 -0.565585 5 6 0 -0.991683 0.248585 -0.602323 6 1 0 -0.874493 0.307951 -1.693196 7 6 0 0.404516 0.034020 0.024258 8 1 0 0.345586 0.060676 1.114894 9 6 0 1.133370 -1.209061 -0.479142 10 1 0 1.280840 -1.116700 -1.564133 11 1 0 0.464498 -2.062790 -0.325939 12 6 0 2.475173 -1.452052 0.221029 13 1 0 2.339215 -1.583794 1.301587 14 1 0 3.168086 -0.617788 0.067575 15 1 0 2.950373 -2.359489 -0.168300 16 8 0 -1.778486 -0.946632 -0.486379 17 8 0 -1.969407 -1.232025 0.935943 18 1 0 -2.940097 -1.177636 0.993870 19 8 0 1.217085 1.199985 -0.366151 20 8 0 1.432542 2.045091 0.629740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093934 0.000000 3 H 1.770715 1.094337 0.000000 4 H 1.774294 1.095626 1.783173 0.000000 5 C 2.167682 1.525794 2.175511 2.157233 0.000000 6 H 2.510023 2.164298 3.081114 2.487601 1.098755 7 C 2.851659 2.578276 2.836685 3.514034 1.545320 8 H 3.126269 2.784998 2.602829 3.792202 2.184590 9 C 4.272731 3.946260 4.260560 4.733203 2.579875 10 H 4.451251 4.239854 4.791473 4.903612 2.820185 11 H 4.741899 4.174563 4.406977 4.817754 2.745780 12 C 5.319493 5.133468 5.267793 6.043638 3.948312 13 H 5.540817 5.277661 5.182443 6.229928 4.251749 14 H 5.287418 5.327241 5.510615 6.296734 4.301516 15 H 6.285389 6.052504 6.238885 6.891848 4.746602 16 O 3.398519 2.463448 2.812176 2.670026 1.435634 17 O 3.920189 2.912365 2.675576 3.250908 2.348279 18 H 4.199521 3.119074 2.832855 3.155030 2.894522 19 O 2.660972 2.968563 3.372951 3.945976 2.416525 20 O 2.785524 3.285952 3.366117 4.337199 3.259184 6 7 8 9 10 6 H 0.000000 7 C 2.158831 0.000000 8 H 3.071662 1.092552 0.000000 9 C 2.794059 1.526398 2.184900 0.000000 10 H 2.586841 2.148275 3.072149 1.098856 0.000000 11 H 3.046753 2.126699 2.568900 1.095315 1.759155 12 C 4.240534 2.556316 2.760884 1.532879 2.173867 13 H 4.782818 2.827004 2.591079 2.182999 3.090418 14 H 4.505525 2.839727 3.086049 2.188281 2.544225 15 H 4.906133 3.499622 3.780040 2.172926 2.506036 16 O 1.961527 2.447024 2.844368 2.923667 3.248069 17 O 3.237705 2.840695 2.657497 3.410311 4.102168 18 H 3.700542 3.687098 3.513371 4.331730 4.935930 19 O 2.632769 1.473826 2.061803 2.413147 2.608880 20 O 3.706224 2.338344 2.314033 3.450888 3.851365 11 12 13 14 15 11 H 0.000000 12 C 2.171403 0.000000 13 H 2.528407 1.097017 0.000000 14 H 3.090675 1.095296 1.772845 0.000000 15 H 2.508477 1.095826 1.770815 1.771033 0.000000 16 O 2.510483 4.341600 4.534122 4.988344 4.945649 17 O 2.864683 4.507084 4.338394 5.246445 5.166697 18 H 3.757214 5.477019 5.303847 6.203334 6.119236 19 O 3.348687 2.993471 3.433650 2.701633 3.963999 20 O 4.327253 3.672075 3.800295 3.227858 4.726627 16 17 18 19 20 16 O 0.000000 17 O 1.463181 0.000000 18 H 1.895743 0.973937 0.000000 19 O 3.687257 4.214719 4.978444 0.000000 20 O 4.528447 4.733551 5.444128 1.323792 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 1 0 -1.161831 2.391495 -0.323344 2 6 0 -1.724702 1.483675 -0.087268 3 1 0 -1.858294 1.440522 0.998027 4 1 0 -2.707807 1.555194 -0.565585 5 6 0 -0.991683 0.248585 -0.602323 6 1 0 -0.874493 0.307951 -1.693196 7 6 0 0.404516 0.034020 0.024258 8 1 0 0.345586 0.060676 1.114894 9 6 0 1.133370 -1.209061 -0.479142 10 1 0 1.280840 -1.116700 -1.564133 11 1 0 0.464498 -2.062790 -0.325939 12 6 0 2.475173 -1.452052 0.221029 13 1 0 2.339215 -1.583794 1.301587 14 1 0 3.168086 -0.617789 0.067575 15 1 0 2.950373 -2.359490 -0.168300 16 8 0 -1.778486 -0.946632 -0.486379 17 8 0 -1.969407 -1.232025 0.935943 18 1 0 -2.940097 -1.177635 0.993870 19 8 0 1.217085 1.199985 -0.366151 20 8 0 1.432543 2.045091 0.629740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003751 1.2510856 0.8713629 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 501.3308896197 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 = 501.3188023481 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-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) = -497.860209815 A.U. after 19 cycles NFock= 19 Conv=0.59D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.37259 -19.32876 -19.32521 -19.32368 -10.36380 Alpha occ. eigenvalues -- -10.35805 -10.29719 -10.28855 -10.28089 -1.29192 Alpha occ. eigenvalues -- -1.23257 -1.03672 -0.99004 -0.87913 -0.86060 Alpha occ. eigenvalues -- -0.78621 -0.71441 -0.69818 -0.63652 -0.62218 Alpha occ. eigenvalues -- -0.59553 -0.56949 -0.56230 -0.55423 -0.53500 Alpha occ. eigenvalues -- -0.52256 -0.49767 -0.48959 -0.47588 -0.45318 Alpha occ. eigenvalues -- -0.44578 -0.43581 -0.43141 -0.41398 -0.37611 Alpha occ. eigenvalues -- -0.36972 -0.35657 Alpha virt. eigenvalues -- 0.02630 0.03459 0.03655 0.04523 0.05300 Alpha virt. eigenvalues -- 0.05487 0.05784 0.06392 0.06983 0.07692 Alpha virt. eigenvalues -- 0.07946 0.08270 0.10291 0.10789 0.11161 Alpha virt. eigenvalues -- 0.11532 0.11847 0.12313 0.12839 0.13181 Alpha virt. eigenvalues -- 0.13670 0.13682 0.14312 0.14788 0.15233 Alpha virt. eigenvalues -- 0.15471 0.16410 0.16833 0.17088 0.17465 Alpha virt. eigenvalues -- 0.18252 0.18966 0.19650 0.20192 0.20386 Alpha virt. eigenvalues -- 0.20583 0.21190 0.21905 0.22503 0.23256 Alpha virt. eigenvalues -- 0.23366 0.24036 0.24593 0.24716 0.25026 Alpha virt. eigenvalues -- 0.25655 0.26045 0.26750 0.27079 0.28082 Alpha virt. eigenvalues -- 0.28708 0.28847 0.29328 0.29918 0.30657 Alpha virt. eigenvalues -- 0.30942 0.31255 0.32037 0.32556 0.32857 Alpha virt. eigenvalues -- 0.33446 0.34081 0.34628 0.35270 0.35439 Alpha virt. eigenvalues -- 0.36029 0.37201 0.37465 0.37855 0.38085 Alpha virt. eigenvalues -- 0.38604 0.38680 0.39064 0.39338 0.39689 Alpha virt. eigenvalues -- 0.40294 0.40667 0.41419 0.42241 0.42416 Alpha virt. eigenvalues -- 0.42829 0.43041 0.43770 0.44243 0.44411 Alpha virt. eigenvalues -- 0.44968 0.45160 0.45671 0.46281 0.47129 Alpha virt. eigenvalues -- 0.47715 0.47890 0.48615 0.49124 0.49397 Alpha virt. eigenvalues -- 0.49909 0.50452 0.51686 0.52298 0.52406 Alpha virt. eigenvalues -- 0.53179 0.53532 0.53741 0.54266 0.55053 Alpha virt. eigenvalues -- 0.56314 0.56756 0.57171 0.57346 0.58041 Alpha virt. eigenvalues -- 0.58654 0.59271 0.59582 0.60464 0.61192 Alpha virt. eigenvalues -- 0.62047 0.62381 0.62964 0.63567 0.65797 Alpha virt. eigenvalues -- 0.66107 0.66956 0.67936 0.68273 0.69436 Alpha virt. eigenvalues -- 0.70294 0.71164 0.71605 0.72238 0.73124 Alpha virt. eigenvalues -- 0.74447 0.74901 0.75269 0.75727 0.76078 Alpha virt. eigenvalues -- 0.76915 0.77405 0.77775 0.78189 0.78739 Alpha virt. eigenvalues -- 0.79942 0.80931 0.81081 0.81515 0.82968 Alpha virt. eigenvalues -- 0.83434 0.83518 0.84609 0.85028 0.85391 Alpha virt. eigenvalues -- 0.86289 0.87249 0.87425 0.87871 0.88506 Alpha virt. eigenvalues -- 0.89358 0.89691 0.90597 0.91218 0.91677 Alpha virt. eigenvalues -- 0.92112 0.92887 0.93160 0.93850 0.94535 Alpha virt. eigenvalues -- 0.94721 0.95428 0.96078 0.96593 0.97506 Alpha virt. eigenvalues -- 0.98415 0.98676 0.99366 0.99661 1.00981 Alpha virt. eigenvalues -- 1.01527 1.02319 1.02648 1.03781 1.04154 Alpha virt. eigenvalues -- 1.05014 1.05438 1.06671 1.07144 1.07838 Alpha virt. eigenvalues -- 1.08098 1.08961 1.09555 1.09698 1.11087 Alpha virt. eigenvalues -- 1.11654 1.12302 1.13171 1.13704 1.14581 Alpha virt. eigenvalues -- 1.15223 1.16273 1.16404 1.17241 1.17899 Alpha virt. eigenvalues -- 1.18469 1.18855 1.19361 1.20473 1.21613 Alpha virt. eigenvalues -- 1.22408 1.22796 1.23285 1.24268 1.25296 Alpha virt. eigenvalues -- 1.25592 1.25863 1.26808 1.28434 1.29372 Alpha virt. eigenvalues -- 1.30636 1.30669 1.31657 1.31938 1.32466 Alpha virt. eigenvalues -- 1.33049 1.34444 1.35645 1.36206 1.37411 Alpha virt. eigenvalues -- 1.38443 1.38763 1.39664 1.40512 1.41250 Alpha virt. eigenvalues -- 1.41832 1.42796 1.43370 1.44573 1.44821 Alpha virt. eigenvalues -- 1.46907 1.47589 1.49117 1.49826 1.50234 Alpha virt. eigenvalues -- 1.51312 1.51932 1.52539 1.52930 1.53962 Alpha virt. eigenvalues -- 1.54435 1.55304 1.55966 1.56277 1.57164 Alpha virt. eigenvalues -- 1.57897 1.58244 1.59391 1.59800 1.60946 Alpha virt. eigenvalues -- 1.61134 1.61808 1.62961 1.63182 1.63682 Alpha virt. eigenvalues -- 1.64379 1.64685 1.66163 1.67323 1.68162 Alpha virt. eigenvalues -- 1.69073 1.69612 1.70469 1.71426 1.71811 Alpha virt. eigenvalues -- 1.72791 1.73311 1.73670 1.74507 1.76238 Alpha virt. eigenvalues -- 1.76665 1.77362 1.78200 1.79166 1.80210 Alpha virt. eigenvalues -- 1.81020 1.81763 1.82273 1.82789 1.84321 Alpha virt. eigenvalues -- 1.85786 1.86855 1.87586 1.88002 1.88432 Alpha virt. eigenvalues -- 1.90225 1.90813 1.91205 1.91255 1.92976 Alpha virt. eigenvalues -- 1.93924 1.95631 1.96590 1.97709 1.99794 Alpha virt. eigenvalues -- 2.01053 2.01861 2.02826 2.04462 2.05226 Alpha virt. eigenvalues -- 2.06209 2.06569 2.07786 2.09077 2.09780 Alpha virt. eigenvalues -- 2.11615 2.11737 2.12480 2.13400 2.14143 Alpha virt. eigenvalues -- 2.14972 2.16066 2.16902 2.17861 2.18165 Alpha virt. eigenvalues -- 2.19459 2.19635 2.21710 2.22941 2.24376 Alpha virt. eigenvalues -- 2.24870 2.25247 2.26947 2.27604 2.28955 Alpha virt. eigenvalues -- 2.29403 2.30261 2.31959 2.32952 2.35074 Alpha virt. eigenvalues -- 2.35541 2.36496 2.38867 2.39740 2.41029 Alpha virt. eigenvalues -- 2.41572 2.43283 2.44341 2.46234 2.47522 Alpha virt. eigenvalues -- 2.48913 2.49732 2.50281 2.53408 2.56171 Alpha virt. eigenvalues -- 2.57739 2.58953 2.59462 2.60715 2.62105 Alpha virt. eigenvalues -- 2.63776 2.67573 2.67830 2.70843 2.72291 Alpha virt. eigenvalues -- 2.73968 2.76531 2.77350 2.77729 2.80405 Alpha virt. eigenvalues -- 2.82319 2.83321 2.85095 2.86240 2.87152 Alpha virt. eigenvalues -- 2.90396 2.91876 2.92592 2.96760 3.00976 Alpha virt. eigenvalues -- 3.01684 3.03433 3.05342 3.06938 3.09581 Alpha virt. eigenvalues -- 3.12176 3.12516 3.14838 3.16093 3.19857 Alpha virt. eigenvalues -- 3.22939 3.23300 3.24470 3.25605 3.26797 Alpha virt. eigenvalues -- 3.29530 3.30068 3.32572 3.33054 3.35572 Alpha virt. eigenvalues -- 3.38259 3.38666 3.39921 3.40728 3.42507 Alpha virt. eigenvalues -- 3.43339 3.44538 3.44690 3.47293 3.47871 Alpha virt. eigenvalues -- 3.48897 3.50169 3.50344 3.51358 3.52375 Alpha virt. eigenvalues -- 3.54811 3.55484 3.56622 3.59063 3.60060 Alpha virt. eigenvalues -- 3.62551 3.63644 3.64677 3.65291 3.65440 Alpha virt. eigenvalues -- 3.67456 3.68719 3.69846 3.71213 3.72657 Alpha virt. eigenvalues -- 3.72924 3.73474 3.75384 3.75599 3.77629 Alpha virt. eigenvalues -- 3.79980 3.81512 3.82302 3.83382 3.85595 Alpha virt. eigenvalues -- 3.86337 3.88179 3.91033 3.91698 3.93804 Alpha virt. eigenvalues -- 3.95862 3.96450 3.96700 3.98934 3.99908 Alpha virt. eigenvalues -- 4.01175 4.01750 4.04165 4.04305 4.04968 Alpha virt. eigenvalues -- 4.06228 4.07113 4.07973 4.09291 4.10635 Alpha virt. eigenvalues -- 4.12482 4.13260 4.14748 4.17285 4.17841 Alpha virt. eigenvalues -- 4.19097 4.21339 4.23779 4.24516 4.27325 Alpha virt. eigenvalues -- 4.28916 4.29894 4.30561 4.31688 4.34065 Alpha virt. eigenvalues -- 4.35242 4.36276 4.36707 4.38545 4.40710 Alpha virt. eigenvalues -- 4.41602 4.44041 4.44492 4.45817 4.48900 Alpha virt. eigenvalues -- 4.49288 4.50292 4.52697 4.53362 4.54429 Alpha virt. eigenvalues -- 4.55046 4.57430 4.58934 4.60430 4.60852 Alpha virt. eigenvalues -- 4.62438 4.63877 4.64125 4.65716 4.67057 Alpha virt. eigenvalues -- 4.68808 4.69927 4.72331 4.73198 4.77757 Alpha virt. eigenvalues -- 4.78733 4.83210 4.83384 4.86196 4.87280 Alpha virt. eigenvalues -- 4.89232 4.90466 4.91830 4.93905 4.95873 Alpha virt. eigenvalues -- 4.97501 4.99168 5.00120 5.02071 5.02767 Alpha virt. eigenvalues -- 5.04379 5.05364 5.06055 5.08353 5.09245 Alpha virt. eigenvalues -- 5.12480 5.14025 5.16135 5.16831 5.17496 Alpha virt. eigenvalues -- 5.18445 5.19307 5.20792 5.23125 5.23768 Alpha virt. eigenvalues -- 5.27016 5.29350 5.30537 5.32071 5.33542 Alpha virt. eigenvalues -- 5.37892 5.39447 5.42571 5.44368 5.45165 Alpha virt. eigenvalues -- 5.47615 5.48595 5.51747 5.53705 5.56314 Alpha virt. eigenvalues -- 5.57018 5.59957 5.60831 5.64737 5.72038 Alpha virt. eigenvalues -- 5.73808 5.77220 5.78794 5.82699 5.85145 Alpha virt. eigenvalues -- 5.88854 5.90953 5.92989 5.95490 5.96185 Alpha virt. eigenvalues -- 5.97188 5.98930 6.02814 6.05991 6.07969 Alpha virt. eigenvalues -- 6.16887 6.19027 6.23402 6.25410 6.26558 Alpha virt. eigenvalues -- 6.28486 6.30355 6.33814 6.39725 6.41171 Alpha virt. eigenvalues -- 6.42863 6.44179 6.48563 6.52166 6.54921 Alpha virt. eigenvalues -- 6.56248 6.57651 6.62631 6.63537 6.64099 Alpha virt. eigenvalues -- 6.65986 6.68047 6.70240 6.70885 6.74418 Alpha virt. eigenvalues -- 6.78905 6.81936 6.82166 6.83493 6.87469 Alpha virt. eigenvalues -- 6.90530 6.94674 6.96171 6.96956 6.98225 Alpha virt. eigenvalues -- 7.03269 7.08342 7.09275 7.12487 7.15062 Alpha virt. eigenvalues -- 7.18106 7.18841 7.21240 7.23979 7.31464 Alpha virt. eigenvalues -- 7.38764 7.46704 7.50497 7.52963 7.68440 Alpha virt. eigenvalues -- 7.80980 7.84456 7.88676 8.11497 8.28188 Alpha virt. eigenvalues -- 8.31576 13.32500 14.88751 15.27164 15.40407 Alpha virt. eigenvalues -- 17.10577 17.26194 17.38990 17.96754 18.98057 Beta occ. eigenvalues -- -19.36376 -19.32867 -19.32368 -19.30822 -10.36355 Beta occ. eigenvalues -- -10.35834 -10.29704 -10.28856 -10.28090 -1.26332 Beta occ. eigenvalues -- -1.23237 -1.03566 -0.96298 -0.86810 -0.85813 Beta occ. eigenvalues -- -0.78096 -0.71372 -0.69582 -0.62960 -0.61070 Beta occ. eigenvalues -- -0.57677 -0.56528 -0.55353 -0.54662 -0.52761 Beta occ. eigenvalues -- -0.49637 -0.48792 -0.48238 -0.47225 -0.45248 Beta occ. eigenvalues -- -0.44415 -0.43484 -0.42741 -0.40422 -0.36660 Beta occ. eigenvalues -- -0.35011 Beta virt. eigenvalues -- -0.03480 0.02640 0.03469 0.03656 0.04554 Beta virt. eigenvalues -- 0.05301 0.05505 0.05818 0.06400 0.07020 Beta virt. eigenvalues -- 0.07710 0.07965 0.08285 0.10327 0.10836 Beta virt. eigenvalues -- 0.11183 0.11534 0.11904 0.12367 0.12862 Beta virt. eigenvalues -- 0.13208 0.13715 0.14149 0.14350 0.14802 Beta virt. eigenvalues -- 0.15347 0.15498 0.16533 0.16876 0.17115 Beta virt. eigenvalues -- 0.17547 0.18265 0.18979 0.19649 0.20331 Beta virt. eigenvalues -- 0.20552 0.20787 0.21456 0.22077 0.22611 Beta virt. eigenvalues -- 0.23448 0.23634 0.24072 0.24623 0.24708 Beta virt. eigenvalues -- 0.25058 0.25732 0.26196 0.26854 0.27131 Beta virt. eigenvalues -- 0.28193 0.28823 0.28917 0.29389 0.29929 Beta virt. eigenvalues -- 0.30690 0.31005 0.31308 0.32169 0.32600 Beta virt. eigenvalues -- 0.32888 0.33494 0.34134 0.34668 0.35295 Beta virt. eigenvalues -- 0.35510 0.36028 0.37242 0.37501 0.37919 Beta virt. eigenvalues -- 0.38147 0.38644 0.38686 0.39098 0.39378 Beta virt. eigenvalues -- 0.39710 0.40344 0.40716 0.41431 0.42249 Beta virt. eigenvalues -- 0.42450 0.42860 0.43084 0.43789 0.44296 Beta virt. eigenvalues -- 0.44465 0.44973 0.45197 0.45686 0.46295 Beta virt. eigenvalues -- 0.47124 0.47731 0.47939 0.48636 0.49128 Beta virt. eigenvalues -- 0.49431 0.49921 0.50459 0.51703 0.52316 Beta virt. eigenvalues -- 0.52435 0.53257 0.53582 0.53810 0.54285 Beta virt. eigenvalues -- 0.55102 0.56343 0.56796 0.57214 0.57426 Beta virt. eigenvalues -- 0.58090 0.58668 0.59287 0.59666 0.60488 Beta virt. eigenvalues -- 0.61222 0.62070 0.62492 0.62996 0.63608 Beta virt. eigenvalues -- 0.65813 0.66141 0.66999 0.67984 0.68365 Beta virt. eigenvalues -- 0.69546 0.70491 0.71206 0.71704 0.72280 Beta virt. eigenvalues -- 0.73170 0.74477 0.74973 0.75440 0.75758 Beta virt. eigenvalues -- 0.76117 0.76932 0.77462 0.77808 0.78283 Beta virt. eigenvalues -- 0.78778 0.80130 0.81099 0.81122 0.81745 Beta virt. eigenvalues -- 0.83043 0.83500 0.83625 0.84705 0.85131 Beta virt. eigenvalues -- 0.85409 0.86350 0.87370 0.87483 0.87938 Beta virt. eigenvalues -- 0.88542 0.89413 0.89745 0.90618 0.91427 Beta virt. eigenvalues -- 0.91847 0.92188 0.92939 0.93220 0.93899 Beta virt. eigenvalues -- 0.94584 0.94798 0.95463 0.96094 0.96636 Beta virt. eigenvalues -- 0.97694 0.98482 0.98725 0.99433 0.99699 Beta virt. eigenvalues -- 1.01066 1.01698 1.02502 1.02664 1.03828 Beta virt. eigenvalues -- 1.04237 1.05051 1.05457 1.06734 1.07222 Beta virt. eigenvalues -- 1.07887 1.08152 1.09039 1.09627 1.09752 Beta virt. eigenvalues -- 1.11155 1.11781 1.12343 1.13215 1.13741 Beta virt. eigenvalues -- 1.14625 1.15235 1.16297 1.16432 1.17291 Beta virt. eigenvalues -- 1.17949 1.18505 1.18928 1.19390 1.20520 Beta virt. eigenvalues -- 1.21689 1.22432 1.22879 1.23358 1.24301 Beta virt. eigenvalues -- 1.25333 1.25647 1.26053 1.26935 1.28476 Beta virt. eigenvalues -- 1.29439 1.30696 1.30728 1.31713 1.31988 Beta virt. eigenvalues -- 1.32499 1.33073 1.34535 1.35826 1.36297 Beta virt. eigenvalues -- 1.37635 1.38474 1.38872 1.39766 1.40621 Beta virt. eigenvalues -- 1.41315 1.41912 1.42896 1.43440 1.44610 Beta virt. eigenvalues -- 1.44915 1.46967 1.47705 1.49273 1.49867 Beta virt. eigenvalues -- 1.50367 1.51364 1.51999 1.52583 1.52983 Beta virt. eigenvalues -- 1.53996 1.54530 1.55385 1.56077 1.56557 Beta virt. eigenvalues -- 1.57214 1.58038 1.58261 1.59465 1.59828 Beta virt. eigenvalues -- 1.61011 1.61280 1.61893 1.63017 1.63218 Beta virt. eigenvalues -- 1.63748 1.64418 1.64753 1.66223 1.67416 Beta virt. eigenvalues -- 1.68206 1.69148 1.69697 1.70505 1.71528 Beta virt. eigenvalues -- 1.71866 1.72895 1.73349 1.73721 1.74574 Beta virt. eigenvalues -- 1.76383 1.76709 1.77407 1.78292 1.79214 Beta virt. eigenvalues -- 1.80281 1.81092 1.81810 1.82416 1.82882 Beta virt. eigenvalues -- 1.84383 1.85873 1.86922 1.87706 1.88083 Beta virt. eigenvalues -- 1.88461 1.90294 1.90944 1.91286 1.91332 Beta virt. eigenvalues -- 1.93067 1.94008 1.95763 1.96667 1.97886 Beta virt. eigenvalues -- 1.99836 2.01165 2.01920 2.03072 2.04578 Beta virt. eigenvalues -- 2.05396 2.06330 2.06933 2.07973 2.09378 Beta virt. eigenvalues -- 2.09868 2.11768 2.12196 2.12715 2.13816 Beta virt. eigenvalues -- 2.14392 2.15418 2.16332 2.17143 2.18109 Beta virt. eigenvalues -- 2.18747 2.19687 2.19870 2.22136 2.23366 Beta virt. eigenvalues -- 2.24543 2.25296 2.25854 2.27215 2.27989 Beta virt. eigenvalues -- 2.29142 2.29868 2.30587 2.32341 2.33507 Beta virt. eigenvalues -- 2.35248 2.35761 2.36793 2.39429 2.39888 Beta virt. eigenvalues -- 2.41264 2.41751 2.43590 2.44512 2.46681 Beta virt. eigenvalues -- 2.47766 2.49229 2.50082 2.50576 2.53745 Beta virt. eigenvalues -- 2.56392 2.57969 2.59226 2.59623 2.60911 Beta virt. eigenvalues -- 2.62398 2.63988 2.67739 2.68297 2.71057 Beta virt. eigenvalues -- 2.72603 2.74147 2.76801 2.77578 2.77908 Beta virt. eigenvalues -- 2.80647 2.82377 2.83505 2.85309 2.86336 Beta virt. eigenvalues -- 2.87390 2.90551 2.92030 2.92748 2.97081 Beta virt. eigenvalues -- 3.01172 3.01883 3.03901 3.05458 3.07134 Beta virt. eigenvalues -- 3.09865 3.12409 3.12924 3.14930 3.16237 Beta virt. eigenvalues -- 3.19961 3.23022 3.23390 3.24732 3.26439 Beta virt. eigenvalues -- 3.26905 3.29842 3.30214 3.32744 3.33372 Beta virt. eigenvalues -- 3.35783 3.38433 3.38875 3.40215 3.41004 Beta virt. eigenvalues -- 3.42629 3.43409 3.44648 3.44771 3.47398 Beta virt. eigenvalues -- 3.47931 3.48997 3.50213 3.50424 3.51461 Beta virt. eigenvalues -- 3.52454 3.54883 3.55553 3.56647 3.59121 Beta virt. eigenvalues -- 3.60170 3.62608 3.63681 3.64721 3.65386 Beta virt. eigenvalues -- 3.65554 3.67540 3.68743 3.69912 3.71294 Beta virt. eigenvalues -- 3.72717 3.72955 3.73491 3.75418 3.75644 Beta virt. eigenvalues -- 3.77686 3.80030 3.81567 3.82344 3.83413 Beta virt. eigenvalues -- 3.85688 3.86359 3.88269 3.91086 3.91750 Beta virt. eigenvalues -- 3.93910 3.95968 3.96542 3.96767 3.99025 Beta virt. eigenvalues -- 3.99966 4.01253 4.01830 4.04197 4.04356 Beta virt. eigenvalues -- 4.05218 4.06321 4.07239 4.08006 4.09367 Beta virt. eigenvalues -- 4.10718 4.12592 4.13368 4.14804 4.17395 Beta virt. eigenvalues -- 4.17932 4.19140 4.21387 4.23830 4.24692 Beta virt. eigenvalues -- 4.27517 4.29019 4.30012 4.30919 4.31729 Beta virt. eigenvalues -- 4.34110 4.35418 4.36561 4.36846 4.38821 Beta virt. eigenvalues -- 4.40818 4.41801 4.44085 4.44514 4.45981 Beta virt. eigenvalues -- 4.48968 4.49795 4.50785 4.52768 4.53841 Beta virt. eigenvalues -- 4.54919 4.55525 4.57663 4.59444 4.60760 Beta virt. eigenvalues -- 4.61080 4.62654 4.63949 4.65476 4.65990 Beta virt. eigenvalues -- 4.67182 4.69079 4.70002 4.72387 4.73350 Beta virt. eigenvalues -- 4.78171 4.78788 4.83517 4.83696 4.86230 Beta virt. eigenvalues -- 4.87391 4.89392 4.90908 4.91881 4.93983 Beta virt. eigenvalues -- 4.95984 4.97541 4.99355 5.00220 5.02112 Beta virt. eigenvalues -- 5.02845 5.04450 5.05455 5.06123 5.08464 Beta virt. eigenvalues -- 5.09270 5.12536 5.14114 5.16186 5.16869 Beta virt. eigenvalues -- 5.17540 5.18537 5.19378 5.20839 5.23165 Beta virt. eigenvalues -- 5.23847 5.27128 5.29408 5.30594 5.32142 Beta virt. eigenvalues -- 5.33610 5.37928 5.39481 5.42707 5.44406 Beta virt. eigenvalues -- 5.45250 5.47669 5.48666 5.51795 5.53732 Beta virt. eigenvalues -- 5.56406 5.57043 5.60012 5.60905 5.64767 Beta virt. eigenvalues -- 5.72516 5.73890 5.77291 5.79548 5.82739 Beta virt. eigenvalues -- 5.85220 5.88988 5.90989 5.93267 5.95634 Beta virt. eigenvalues -- 5.96798 5.97709 5.99838 6.03491 6.06397 Beta virt. eigenvalues -- 6.08691 6.16925 6.20649 6.24738 6.26811 Beta virt. eigenvalues -- 6.29650 6.30551 6.32139 6.33937 6.40429 Beta virt. eigenvalues -- 6.41208 6.44152 6.45645 6.48627 6.52679 Beta virt. eigenvalues -- 6.55435 6.57383 6.58145 6.63594 6.64171 Beta virt. eigenvalues -- 6.65065 6.67954 6.68989 6.70451 6.72865 Beta virt. eigenvalues -- 6.74701 6.79061 6.83202 6.86569 6.87166 Beta virt. eigenvalues -- 6.88072 6.91906 6.95016 6.96586 6.97999 Beta virt. eigenvalues -- 7.00614 7.03981 7.09384 7.10271 7.13331 Beta virt. eigenvalues -- 7.17949 7.19499 7.20854 7.22364 7.26019 Beta virt. eigenvalues -- 7.31836 7.40351 7.47639 7.52121 7.53422 Beta virt. eigenvalues -- 7.68502 7.81099 7.85734 7.89488 8.11508 Beta virt. eigenvalues -- 8.29149 8.31617 13.35335 14.88876 15.27737 Beta virt. eigenvalues -- 15.41053 17.10608 17.26231 17.38993 17.96766 Beta virt. eigenvalues -- 18.98075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.370122 0.407165 -0.017360 -0.002480 -0.023585 -0.015724 2 C 0.407165 6.320990 0.383866 0.427771 -0.221205 -0.197952 3 H -0.017360 0.383866 0.424889 -0.001136 -0.033676 0.006067 4 H -0.002480 0.427771 -0.001136 0.363639 -0.028481 -0.011896 5 C -0.023585 -0.221205 -0.033676 -0.028481 6.000022 0.235285 6 H -0.015724 -0.197952 0.006067 -0.011896 0.235285 0.775559 7 C 0.010865 0.092098 -0.033834 0.006021 -0.062224 -0.181410 8 H 0.009195 -0.049659 -0.031917 -0.004199 -0.025785 -0.006831 9 C 0.001799 -0.013477 0.004213 -0.001289 0.015121 0.025931 10 H 0.002240 0.007771 -0.000603 -0.000248 -0.007318 -0.057498 11 H -0.000670 0.000645 0.001732 -0.000058 0.006082 0.016840 12 C 0.000133 -0.002847 0.001156 -0.000259 -0.009467 0.002781 13 H -0.000365 0.000027 0.000554 0.000162 0.002195 -0.000103 14 H 0.000092 -0.000144 0.000071 -0.000069 0.004312 0.002447 15 H 0.000098 0.000714 0.000052 -0.000035 -0.002036 -0.000916 16 O -0.001155 0.048840 0.003798 0.007821 -0.280494 -0.019204 17 O -0.002477 -0.022739 0.021283 0.000357 -0.069243 0.014557 18 H 0.000572 0.008422 0.002312 0.001379 -0.008964 0.000301 19 O -0.020542 -0.022025 0.001309 0.001881 0.012952 0.040620 20 O -0.001943 -0.000135 0.009476 -0.002419 -0.007008 0.007834 7 8 9 10 11 12 1 H 0.010865 0.009195 0.001799 0.002240 -0.000670 0.000133 2 C 0.092098 -0.049659 -0.013477 0.007771 0.000645 -0.002847 3 H -0.033834 -0.031917 0.004213 -0.000603 0.001732 0.001156 4 H 0.006021 -0.004199 -0.001289 -0.000248 -0.000058 -0.000259 5 C -0.062224 -0.025785 0.015121 -0.007318 0.006082 -0.009467 6 H -0.181410 -0.006831 0.025931 -0.057498 0.016840 0.002781 7 C 5.699143 0.178598 -0.193865 -0.016381 -0.054415 -0.018759 8 H 0.178598 0.693663 -0.087690 0.021410 -0.015448 -0.021244 9 C -0.193865 -0.087690 6.004309 0.395479 0.417059 0.030483 10 H -0.016381 0.021410 0.395479 0.561102 -0.048471 -0.057347 11 H -0.054415 -0.015448 0.417059 -0.048471 0.392685 -0.009430 12 C -0.018759 -0.021244 0.030483 -0.057347 -0.009430 5.895857 13 H 0.006275 -0.011429 0.010252 0.002193 -0.004002 0.372075 14 H -0.011166 -0.004125 0.006406 -0.015701 0.006057 0.384572 15 H -0.012653 -0.002612 -0.021248 -0.001827 -0.004756 0.424582 16 O 0.061736 -0.000850 0.025409 0.017489 -0.025070 0.001323 17 O -0.073152 -0.004070 0.013827 -0.002653 0.007588 -0.003946 18 H 0.009667 -0.001007 -0.000047 0.000085 0.000374 0.000251 19 O -0.045967 -0.059070 0.005125 0.004290 0.002621 0.008741 20 O -0.103060 0.018965 -0.018471 0.000826 -0.000077 0.013543 13 14 15 16 17 18 1 H -0.000365 0.000092 0.000098 -0.001155 -0.002477 0.000572 2 C 0.000027 -0.000144 0.000714 0.048840 -0.022739 0.008422 3 H 0.000554 0.000071 0.000052 0.003798 0.021283 0.002312 4 H 0.000162 -0.000069 -0.000035 0.007821 0.000357 0.001379 5 C 0.002195 0.004312 -0.002036 -0.280494 -0.069243 -0.008964 6 H -0.000103 0.002447 -0.000916 -0.019204 0.014557 0.000301 7 C 0.006275 -0.011166 -0.012653 0.061736 -0.073152 0.009667 8 H -0.011429 -0.004125 -0.002612 -0.000850 -0.004070 -0.001007 9 C 0.010252 0.006406 -0.021248 0.025409 0.013827 -0.000047 10 H 0.002193 -0.015701 -0.001827 0.017489 -0.002653 0.000085 11 H -0.004002 0.006057 -0.004756 -0.025070 0.007588 0.000374 12 C 0.372075 0.384572 0.424582 0.001323 -0.003946 0.000251 13 H 0.363254 0.011533 -0.012468 -0.001301 0.001409 -0.000285 14 H 0.011533 0.357240 -0.016321 -0.000737 0.000432 0.000004 15 H -0.012468 -0.016321 0.385591 0.000595 -0.000353 0.000049 16 O -0.001301 -0.000737 0.000595 8.808848 -0.146442 0.021292 17 O 0.001409 0.000432 -0.000353 -0.146442 8.383525 0.161809 18 H -0.000285 0.000004 0.000049 0.021292 0.161809 0.654647 19 O 0.003679 -0.011175 0.000527 0.005483 0.009234 -0.001504 20 O 0.001778 0.004618 -0.001973 -0.001300 0.001322 0.000055 19 20 1 H -0.020542 -0.001943 2 C -0.022025 -0.000135 3 H 0.001309 0.009476 4 H 0.001881 -0.002419 5 C 0.012952 -0.007008 6 H 0.040620 0.007834 7 C -0.045967 -0.103060 8 H -0.059070 0.018965 9 C 0.005125 -0.018471 10 H 0.004290 0.000826 11 H 0.002621 -0.000077 12 C 0.008741 0.013543 13 H 0.003679 0.001778 14 H -0.011175 0.004618 15 H 0.000527 -0.001973 16 O 0.005483 -0.001300 17 O 0.009234 0.001322 18 H -0.001504 0.000055 19 O 8.565399 -0.233426 20 O -0.233426 8.683634 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002962 -0.004128 -0.001575 0.000839 0.003915 -0.000625 2 C -0.004128 0.014132 0.000492 0.001924 -0.003194 0.000573 3 H -0.001575 0.000492 0.001745 0.000336 -0.003892 0.000081 4 H 0.000839 0.001924 0.000336 -0.002848 0.000145 0.000092 5 C 0.003915 -0.003194 -0.003892 0.000145 0.051570 -0.018427 6 H -0.000625 0.000573 0.000081 0.000092 -0.018427 -0.004767 7 C 0.000411 -0.006593 0.001567 -0.001081 -0.017954 0.017313 8 H -0.000403 -0.001955 0.001213 0.000124 0.000562 0.002766 9 C -0.000411 0.000995 0.000434 0.000015 -0.008193 0.003844 10 H -0.000052 -0.000762 0.000086 -0.000068 0.007712 0.004257 11 H -0.000010 0.000210 0.000007 0.000032 -0.004589 -0.001255 12 C -0.000042 0.000103 0.000043 0.000006 0.000397 -0.000036 13 H 0.000004 -0.000094 0.000000 -0.000016 0.001160 0.000083 14 H 0.000018 -0.000072 -0.000008 -0.000006 -0.000313 -0.000050 15 H -0.000016 0.000132 -0.000002 0.000015 -0.000002 -0.000080 16 O -0.000288 0.001566 -0.000202 0.000049 0.004163 -0.000368 17 O 0.000120 -0.000024 0.000104 -0.000163 0.000731 0.000164 18 H -0.000039 -0.000210 0.000015 0.000061 -0.000423 0.000209 19 O -0.003132 0.005783 -0.000232 0.000808 -0.009234 -0.007524 20 O 0.002363 0.000903 -0.000018 -0.000285 -0.002465 0.001013 7 8 9 10 11 12 1 H 0.000411 -0.000403 -0.000411 -0.000052 -0.000010 -0.000042 2 C -0.006593 -0.001955 0.000995 -0.000762 0.000210 0.000103 3 H 0.001567 0.001213 0.000434 0.000086 0.000007 0.000043 4 H -0.001081 0.000124 0.000015 -0.000068 0.000032 0.000006 5 C -0.017954 0.000562 -0.008193 0.007712 -0.004589 0.000397 6 H 0.017313 0.002766 0.003844 0.004257 -0.001255 -0.000036 7 C 0.054344 0.000786 -0.064893 0.001875 0.012143 -0.005918 8 H 0.000786 0.001041 0.003709 -0.000680 -0.000048 -0.000038 9 C -0.064893 0.003709 0.071716 -0.001825 -0.010109 0.004978 10 H 0.001875 -0.000680 -0.001825 -0.012128 0.004072 0.000386 11 H 0.012143 -0.000048 -0.010109 0.004072 0.001501 -0.000985 12 C -0.005918 -0.000038 0.004978 0.000386 -0.000985 0.005002 13 H 0.002404 0.000908 -0.003974 0.000410 0.000506 -0.002361 14 H 0.005469 0.000828 -0.003836 0.000630 0.001213 -0.001391 15 H -0.010049 -0.000564 0.008320 -0.000526 -0.003079 0.001575 16 O -0.004201 -0.001711 -0.004801 -0.000612 0.001379 0.000238 17 O -0.000364 -0.000303 0.000088 -0.000040 -0.000147 -0.000034 18 H 0.000346 0.000326 0.000049 -0.000018 0.000006 -0.000043 19 O 0.004272 -0.009625 0.018200 -0.004382 -0.000923 -0.003224 20 O -0.000708 0.003813 -0.006896 0.000055 0.000430 0.002935 13 14 15 16 17 18 1 H 0.000004 0.000018 -0.000016 -0.000288 0.000120 -0.000039 2 C -0.000094 -0.000072 0.000132 0.001566 -0.000024 -0.000210 3 H 0.000000 -0.000008 -0.000002 -0.000202 0.000104 0.000015 4 H -0.000016 -0.000006 0.000015 0.000049 -0.000163 0.000061 5 C 0.001160 -0.000313 -0.000002 0.004163 0.000731 -0.000423 6 H 0.000083 -0.000050 -0.000080 -0.000368 0.000164 0.000209 7 C 0.002404 0.005469 -0.010049 -0.004201 -0.000364 0.000346 8 H 0.000908 0.000828 -0.000564 -0.001711 -0.000303 0.000326 9 C -0.003974 -0.003836 0.008320 -0.004801 0.000088 0.000049 10 H 0.000410 0.000630 -0.000526 -0.000612 -0.000040 -0.000018 11 H 0.000506 0.001213 -0.003079 0.001379 -0.000147 0.000006 12 C -0.002361 -0.001391 0.001575 0.000238 -0.000034 -0.000043 13 H 0.003615 0.000884 -0.004015 0.000088 0.000056 -0.000003 14 H 0.000884 0.003293 -0.004816 0.000160 -0.000004 0.000002 15 H -0.004015 -0.004816 0.011476 -0.000318 0.000004 0.000002 16 O 0.000088 0.000160 -0.000318 0.007088 -0.000233 -0.000200 17 O 0.000056 -0.000004 0.000004 -0.000233 -0.000004 -0.000162 18 H -0.000003 0.000002 0.000002 -0.000200 -0.000162 0.000216 19 O -0.000941 -0.006636 0.003714 0.001995 0.000134 -0.000075 20 O 0.000898 0.002295 -0.001173 -0.000578 -0.000095 0.000039 19 20 1 H -0.003132 0.002363 2 C 0.005783 0.000903 3 H -0.000232 -0.000018 4 H 0.000808 -0.000285 5 C -0.009234 -0.002465 6 H -0.007524 0.001013 7 C 0.004272 -0.000708 8 H -0.009625 0.003813 9 C 0.018200 -0.006896 10 H -0.004382 0.000055 11 H -0.000923 0.000430 12 C -0.003224 0.002935 13 H -0.000941 0.000898 14 H -0.006636 0.002295 15 H 0.003714 -0.001173 16 O 0.001995 -0.000578 17 O 0.000134 -0.000095 18 H -0.000075 0.000039 19 O 0.456657 -0.155935 20 O -0.155935 0.862165 Mulliken charges and spin densities: 1 2 1 H 0.284021 -0.006013 2 C -1.168125 0.009783 3 H 0.257747 0.000193 4 H 0.243538 -0.000022 5 C 0.503516 0.001669 6 H 0.363312 -0.002739 7 C 0.742482 -0.010832 8 H 0.404105 0.000750 9 C -0.619326 0.007409 10 H 0.195161 -0.001611 11 H 0.310713 0.000355 12 C -1.012199 0.001591 13 H 0.254568 -0.000387 14 H 0.281655 -0.002339 15 H 0.264990 0.000597 16 O -0.526081 0.003213 17 O -0.290269 -0.000171 18 H 0.150587 0.000098 19 O -0.268153 0.289700 20 O -0.372241 0.708757 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.382819 0.003941 5 C 0.866829 -0.001070 7 C 1.146587 -0.010082 9 C -0.113452 0.006153 12 C -0.210987 -0.000538 16 O -0.526081 0.003213 17 O -0.139682 -0.000073 19 O -0.268153 0.289700 20 O -0.372241 0.708757 Electronic spatial extent (au): = 1387.0431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0601 Y= -1.1023 Z= -0.3132 Tot= 2.3574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0218 YY= -59.6724 ZZ= -54.0279 XY= -5.4879 XZ= -2.6612 YZ= -1.5784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5522 YY= -5.0983 ZZ= 0.5461 XY= -5.4879 XZ= -2.6612 YZ= -1.5784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.7158 YYY= -3.5860 ZZZ= 1.0465 XYY= -8.0136 XXY= -9.7927 XXZ= 10.2895 XZZ= -4.9431 YZZ= 0.3928 YYZ= -1.4401 XYZ= 3.4855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.7340 YYYY= -624.7425 ZZZZ= -164.3536 XXXY= 52.3592 XXXZ= -43.5880 YYYX= 8.4215 YYYZ= -2.9486 ZZZX= -6.0531 ZZZY= -2.0195 XXYY= -264.1633 XXZZ= -180.2433 YYZZ= -133.8429 XXYZ= -14.2192 YYXZ= -7.9750 ZZXY= 8.9588 N-N= 5.013188023481D+02 E-N=-2.169419772829D+03 KE= 4.946824880061D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.14868 -0.05305 -0.04959 2 C(13) -0.00003 -0.03064 -0.01093 -0.01022 3 H(1) 0.00024 1.05844 0.37768 0.35306 4 H(1) 0.00023 1.04877 0.37423 0.34983 5 C(13) 0.01319 14.83187 5.29238 4.94738 6 H(1) -0.00011 -0.51234 -0.18281 -0.17090 7 C(13) -0.00978 -10.99993 -3.92505 -3.66918 8 H(1) 0.00019 0.82898 0.29580 0.27652 9 C(13) 0.00583 6.55369 2.33852 2.18608 10 H(1) -0.00012 -0.52861 -0.18862 -0.17632 11 H(1) 0.00030 1.32607 0.47317 0.44233 12 C(13) -0.00052 -0.58186 -0.20762 -0.19409 13 H(1) 0.00012 0.54335 0.19388 0.18124 14 H(1) -0.00003 -0.11236 -0.04009 -0.03748 15 H(1) 0.00006 0.24845 0.08865 0.08287 16 O(17) 0.00060 -0.36465 -0.13011 -0.12163 17 O(17) -0.00003 0.01993 0.00711 0.00665 18 H(1) 0.00001 0.06389 0.02280 0.02131 19 O(17) 0.04174 -25.30492 -9.02942 -8.44081 20 O(17) 0.03816 -23.13249 -8.25425 -7.71617 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.011180 -0.005621 -0.005559 2 Atom 0.008608 -0.004888 -0.003720 3 Atom 0.006421 -0.003446 -0.002974 4 Atom 0.003701 -0.001878 -0.001822 5 Atom 0.016357 -0.008176 -0.008181 6 Atom 0.001764 -0.002630 0.000866 7 Atom 0.001637 0.008933 -0.010571 8 Atom -0.003074 0.007974 -0.004899 9 Atom -0.008855 0.016946 -0.008091 10 Atom -0.004507 0.004841 -0.000334 11 Atom -0.001703 0.004387 -0.002684 12 Atom -0.002502 0.005811 -0.003309 13 Atom -0.002428 0.004278 -0.001850 14 Atom 0.000981 0.004152 -0.005133 15 Atom -0.000971 0.002702 -0.001731 16 Atom 0.014932 -0.006457 -0.008475 17 Atom 0.001687 0.000694 -0.002382 18 Atom 0.000950 -0.000121 -0.000828 19 Atom 0.883839 -0.175479 -0.708361 20 Atom 1.680152 -0.404108 -1.276043 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004629 0.004673 0.000021 2 Atom 0.000499 0.001431 0.000330 3 Atom 0.001385 -0.002420 0.000111 4 Atom 0.000180 0.001038 0.000146 5 Atom 0.002381 0.009855 0.000612 6 Atom 0.003865 0.005763 0.002799 7 Atom 0.007890 -0.000824 -0.000998 8 Atom 0.010965 -0.005875 -0.008680 9 Atom -0.002434 -0.000705 0.006494 10 Atom 0.000063 -0.000089 0.005830 11 Atom 0.001902 0.000001 0.000573 12 Atom -0.003465 -0.000253 -0.000571 13 Atom -0.002005 0.000897 -0.002293 14 Atom -0.007825 0.000252 0.000556 15 Atom -0.001757 -0.000072 0.000340 16 Atom 0.011360 0.004561 0.001324 17 Atom 0.002454 -0.000755 0.000009 18 Atom 0.001351 -0.000486 -0.000265 19 Atom -0.992710 0.469110 -0.318546 20 Atom -1.893975 0.874065 -0.537698 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0079 -4.205 -1.500 -1.403 0.3262 0.6744 -0.6624 1 H(1) Bbb -0.0056 -2.971 -1.060 -0.991 -0.0047 0.7019 0.7123 Bcc 0.0134 7.176 2.561 2.394 0.9453 -0.2292 0.2321 Baa -0.0050 -0.668 -0.238 -0.223 -0.0100 0.9698 -0.2438 2 C(13) Bbb -0.0038 -0.512 -0.183 -0.171 -0.1206 0.2408 0.9630 Bcc 0.0088 1.180 0.421 0.394 0.9927 0.0390 0.1145 Baa -0.0040 -2.143 -0.765 -0.715 -0.2457 0.7217 -0.6471 3 H(1) Bbb -0.0032 -1.683 -0.601 -0.561 0.0853 0.6811 0.7272 Bcc 0.0072 3.826 1.365 1.276 0.9656 0.1235 -0.2289 Baa -0.0021 -1.107 -0.395 -0.369 -0.1375 -0.5039 0.8528 4 H(1) Bbb -0.0018 -0.971 -0.347 -0.324 -0.1204 0.8631 0.4905 Bcc 0.0039 2.079 0.742 0.693 0.9832 0.0352 0.1794 Baa -0.0117 -1.565 -0.558 -0.522 -0.3360 0.0645 0.9397 5 C(13) Bbb -0.0084 -1.124 -0.401 -0.375 -0.0600 0.9942 -0.0897 Bcc 0.0200 2.689 0.959 0.897 0.9400 0.0865 0.3302 Baa -0.0050 -2.691 -0.960 -0.898 -0.6563 0.6854 0.3154 6 H(1) Bbb -0.0040 -2.125 -0.758 -0.709 -0.3040 -0.6228 0.7208 Bcc 0.0090 4.816 1.718 1.606 0.6906 0.3772 0.6172 Baa -0.0106 -1.428 -0.510 -0.476 0.0463 0.0323 0.9984 7 C(13) Bbb -0.0034 -0.457 -0.163 -0.152 0.8415 -0.5399 -0.0215 Bcc 0.0140 1.885 0.673 0.629 0.5383 0.8411 -0.0521 Baa -0.0101 -5.384 -1.921 -1.796 0.8286 -0.2664 0.4924 8 H(1) Bbb -0.0092 -4.896 -1.747 -1.633 -0.2771 0.5690 0.7742 Bcc 0.0193 10.280 3.668 3.429 0.4864 0.7780 -0.3977 Baa -0.0097 -1.301 -0.464 -0.434 0.1740 -0.2182 0.9603 9 C(13) Bbb -0.0091 -1.217 -0.434 -0.406 0.9805 0.1288 -0.1484 Bcc 0.0188 2.518 0.898 0.840 -0.0913 0.9674 0.2363 Baa -0.0045 -2.420 -0.864 -0.807 0.9665 -0.1401 0.2150 10 H(1) Bbb -0.0041 -2.185 -0.780 -0.729 -0.2566 -0.5268 0.8103 Bcc 0.0086 4.605 1.643 1.536 0.0003 0.8383 0.5451 Baa -0.0028 -1.478 -0.527 -0.493 0.2578 -0.1450 0.9553 11 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.9267 -0.2426 -0.2869 Bcc 0.0050 2.653 0.947 0.885 0.2733 0.9592 0.0719 Baa -0.0040 -0.540 -0.193 -0.180 0.7916 0.3095 0.5268 12 C(13) Bbb -0.0031 -0.411 -0.147 -0.137 -0.5086 -0.1440 0.8489 Bcc 0.0071 0.951 0.339 0.317 -0.3385 0.9400 -0.0434 Baa -0.0031 -1.659 -0.592 -0.553 0.8894 0.1031 -0.4454 13 H(1) Bbb -0.0025 -1.347 -0.481 -0.449 0.3748 0.3935 0.8395 Bcc 0.0056 3.006 1.073 1.003 -0.2618 0.9135 -0.3113 Baa -0.0058 -3.117 -1.112 -1.040 -0.6053 -0.5080 0.6128 14 H(1) Bbb -0.0047 -2.515 -0.897 -0.839 0.4833 0.3771 0.7901 Bcc 0.0106 5.632 2.010 1.879 -0.6325 0.7744 0.0173 Baa -0.0018 -0.953 -0.340 -0.318 -0.4211 -0.2314 0.8770 15 H(1) Bbb -0.0016 -0.877 -0.313 -0.293 0.8277 0.2974 0.4759 Bcc 0.0034 1.830 0.653 0.610 -0.3709 0.9263 0.0662 Baa -0.0115 0.833 0.297 0.278 -0.4181 0.8743 0.2465 16 O(17) Bbb -0.0091 0.658 0.235 0.219 -0.0441 -0.2906 0.9558 Bcc 0.0206 -1.491 -0.532 -0.497 0.9074 0.3887 0.1600 Baa -0.0026 0.189 0.068 0.063 0.2862 -0.2147 0.9338 17 O(17) Bbb -0.0011 0.082 0.029 0.027 -0.5617 0.7520 0.3450 Bcc 0.0037 -0.271 -0.097 -0.091 0.7763 0.6233 -0.0947 Baa -0.0011 -0.566 -0.202 -0.189 -0.5771 0.7217 -0.3823 18 H(1) Bbb -0.0009 -0.488 -0.174 -0.163 -0.0705 0.4223 0.9037 Bcc 0.0020 1.054 0.376 0.352 0.8136 0.5485 -0.1928 Baa -0.8573 62.032 22.135 20.692 -0.0164 0.4035 0.9148 19 O(17) Bbb -0.7599 54.987 19.621 18.342 0.5552 0.7646 -0.3273 Bcc 1.6172 -117.020 -41.756 -39.034 0.8316 -0.5025 0.2366 Baa -1.5394 111.393 39.748 37.157 0.2475 0.7199 0.6484 20 O(17) Bbb -1.5041 108.832 38.834 36.303 -0.4879 -0.4856 0.7253 Bcc 3.0435 -220.226 -78.582 -73.459 0.8371 -0.4959 0.2311 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001386053 -0.003454765 0.000658140 2 6 0.000579159 -0.000890476 -0.000201522 3 1 0.000847294 -0.000500298 -0.003564019 4 1 0.003764481 -0.000644275 0.001632275 5 6 -0.002599455 -0.005163650 0.001046655 6 1 0.000223802 0.000362492 0.003453488 7 6 0.003113728 0.004750835 -0.002080857 8 1 -0.000074954 -0.000478620 -0.002655272 9 6 -0.000683002 0.000776871 0.000641486 10 1 -0.000664033 0.000091435 0.003925319 11 1 0.002229540 0.003137100 -0.000283681 12 6 -0.000739467 0.000013063 -0.000105036 13 1 -0.000026202 0.000712920 -0.004052311 14 1 -0.002882609 -0.002584793 0.000382571 15 1 -0.002057835 0.003541950 0.001322515 16 8 0.002472113 0.003909760 0.015609278 17 8 -0.008666190 0.004277060 -0.015655338 18 1 0.011798409 -0.000001965 -0.000968624 19 8 -0.000784539 0.006392046 0.015796826 20 8 -0.004464188 -0.014246689 -0.014901896 ------------------------------------------------------------------- Cartesian Forces: Max 0.015796826 RMS 0.005322783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021031852 RMS 0.003918856 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00331 0.00417 0.00425 0.00459 Eigenvalues --- 0.00715 0.01220 0.03476 0.03640 0.03792 Eigenvalues --- 0.04552 0.04811 0.05011 0.05421 0.05555 Eigenvalues --- 0.05586 0.05726 0.07811 0.07862 0.08464 Eigenvalues --- 0.12287 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16707 0.17717 Eigenvalues --- 0.19084 0.20395 0.21923 0.25000 0.25000 Eigenvalues --- 0.28053 0.29159 0.29759 0.29815 0.33809 Eigenvalues --- 0.33820 0.34014 0.34148 0.34170 0.34206 Eigenvalues --- 0.34208 0.34316 0.34362 0.34519 0.35286 Eigenvalues --- 0.36569 0.40190 0.52581 0.60996 RFO step: Lambda=-3.78353688D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03987853 RMS(Int)= 0.00158948 Iteration 2 RMS(Cart)= 0.00151089 RMS(Int)= 0.00001370 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06724 -0.00372 0.00000 -0.01072 -0.01072 2.05652 R2 2.06800 -0.00362 0.00000 -0.01043 -0.01043 2.05757 R3 2.07043 -0.00413 0.00000 -0.01196 -0.01196 2.05847 R4 2.88333 -0.00677 0.00000 -0.02242 -0.02242 2.86091 R5 2.07635 -0.00339 0.00000 -0.00990 -0.00990 2.06645 R6 2.92023 -0.00746 0.00000 -0.02624 -0.02624 2.89399 R7 2.71296 -0.00997 0.00000 -0.02457 -0.02457 2.68839 R8 2.06462 -0.00266 0.00000 -0.00762 -0.00762 2.05701 R9 2.88447 -0.00754 0.00000 -0.02503 -0.02503 2.85945 R10 2.78513 -0.00935 0.00000 -0.02620 -0.02620 2.75892 R11 2.07654 -0.00396 0.00000 -0.01157 -0.01157 2.06496 R12 2.06984 -0.00385 0.00000 -0.01112 -0.01112 2.05872 R13 2.89672 -0.00638 0.00000 -0.02160 -0.02160 2.87512 R14 2.07306 -0.00407 0.00000 -0.01184 -0.01184 2.06122 R15 2.06981 -0.00385 0.00000 -0.01112 -0.01112 2.05869 R16 2.07081 -0.00430 0.00000 -0.01244 -0.01244 2.05837 R17 2.76501 -0.01740 0.00000 -0.04710 -0.04710 2.71791 R18 1.84047 -0.01182 0.00000 -0.02231 -0.02231 1.81816 R19 2.50160 -0.02103 0.00000 -0.03427 -0.03427 2.46734 A1 1.88552 0.00068 0.00000 0.00298 0.00296 1.88848 A2 1.88947 0.00059 0.00000 0.00466 0.00466 1.89414 A3 1.93020 -0.00067 0.00000 -0.00416 -0.00417 1.92603 A4 1.90286 0.00060 0.00000 0.00382 0.00382 1.90668 A5 1.94068 -0.00090 0.00000 -0.00605 -0.00607 1.93461 A6 1.91404 -0.00024 0.00000 -0.00081 -0.00082 1.91323 A7 1.92053 0.00055 0.00000 0.00446 0.00446 1.92499 A8 1.99279 -0.00165 0.00000 -0.01234 -0.01237 1.98042 A9 1.96423 0.00019 0.00000 -0.00234 -0.00240 1.96182 A10 1.88988 0.00033 0.00000 0.00226 0.00226 1.89215 A11 1.75546 0.00022 0.00000 0.01165 0.01164 1.76710 A12 1.92498 0.00063 0.00000 -0.00035 -0.00043 1.92455 A13 1.93119 0.00018 0.00000 -0.00040 -0.00041 1.93078 A14 1.99410 -0.00056 0.00000 -0.00429 -0.00430 1.98980 A15 1.85551 -0.00014 0.00000 -0.00120 -0.00119 1.85431 A16 1.95502 0.00005 0.00000 -0.00026 -0.00027 1.95475 A17 1.84925 0.00011 0.00000 0.00465 0.00465 1.85390 A18 1.86884 0.00041 0.00000 0.00230 0.00230 1.87114 A19 1.89786 0.00031 0.00000 -0.00132 -0.00132 1.89654 A20 1.87239 0.00050 0.00000 0.00098 0.00098 1.87337 A21 1.97843 -0.00190 0.00000 -0.00998 -0.00999 1.96843 A22 1.86040 -0.00015 0.00000 0.00410 0.00409 1.86449 A23 1.92501 0.00075 0.00000 0.00372 0.00370 1.92871 A24 1.92527 0.00058 0.00000 0.00322 0.00321 1.92848 A25 1.93956 -0.00063 0.00000 -0.00426 -0.00426 1.93530 A26 1.94876 -0.00065 0.00000 -0.00442 -0.00442 1.94434 A27 1.92685 -0.00008 0.00000 0.00035 0.00036 1.92720 A28 1.88376 0.00051 0.00000 0.00151 0.00149 1.88524 A29 1.87995 0.00047 0.00000 0.00381 0.00381 1.88376 A30 1.88244 0.00046 0.00000 0.00353 0.00353 1.88597 A31 1.88852 -0.00325 0.00000 -0.01282 -0.01282 1.87570 A32 1.74871 -0.00073 0.00000 -0.00445 -0.00445 1.74425 A33 1.97741 -0.00400 0.00000 -0.01574 -0.01574 1.96166 D1 -1.05405 0.00022 0.00000 0.00286 0.00287 -1.05118 D2 1.07507 -0.00011 0.00000 0.00042 0.00041 1.07549 D3 -2.99634 -0.00048 0.00000 -0.01262 -0.01260 -3.00894 D4 3.13433 0.00040 0.00000 0.00587 0.00587 3.14020 D5 -1.01972 0.00007 0.00000 0.00343 0.00340 -1.01632 D6 1.19205 -0.00030 0.00000 -0.00962 -0.00961 1.18244 D7 1.02850 0.00038 0.00000 0.00553 0.00553 1.03403 D8 -3.12556 0.00005 0.00000 0.00309 0.00307 -3.12249 D9 -0.91379 -0.00032 0.00000 -0.00996 -0.00995 -0.92373 D10 0.90534 -0.00001 0.00000 -0.00296 -0.00295 0.90239 D11 3.13111 -0.00025 0.00000 -0.00719 -0.00718 3.12393 D12 -1.09488 -0.00015 0.00000 -0.00758 -0.00757 -1.10244 D13 3.05121 -0.00018 0.00000 -0.00395 -0.00395 3.04726 D14 -1.00621 -0.00042 0.00000 -0.00818 -0.00818 -1.01439 D15 1.05099 -0.00033 0.00000 -0.00857 -0.00857 1.04242 D16 -1.32664 0.00054 0.00000 0.01063 0.01062 -1.31601 D17 0.89914 0.00031 0.00000 0.00640 0.00640 0.90553 D18 2.95633 0.00040 0.00000 0.00601 0.00601 2.96234 D19 -1.15710 0.00071 0.00000 0.00441 0.00443 -1.15267 D20 3.08298 -0.00013 0.00000 -0.00633 -0.00632 3.07666 D21 1.09048 -0.00084 0.00000 -0.01444 -0.01446 1.07602 D22 1.05914 0.00009 0.00000 0.00129 0.00128 1.06042 D23 -0.94659 -0.00015 0.00000 -0.00334 -0.00334 -0.94993 D24 -3.07632 -0.00003 0.00000 -0.00174 -0.00173 -3.07805 D25 -3.01055 -0.00009 0.00000 -0.00311 -0.00312 -3.01366 D26 1.26691 -0.00033 0.00000 -0.00775 -0.00774 1.25917 D27 -0.86282 -0.00021 0.00000 -0.00614 -0.00613 -0.86895 D28 -0.99042 0.00031 0.00000 0.00373 0.00372 -0.98670 D29 -2.99615 0.00007 0.00000 -0.00091 -0.00090 -2.99705 D30 1.15731 0.00020 0.00000 0.00070 0.00071 1.15801 D31 1.86115 0.00006 0.00000 -0.01454 -0.01454 1.84661 D32 -0.19421 -0.00013 0.00000 -0.01574 -0.01574 -0.20994 D33 -2.28360 -0.00046 0.00000 -0.01900 -0.01901 -2.30261 D34 1.04591 -0.00005 0.00000 0.00089 0.00090 1.04681 D35 -1.05841 0.00018 0.00000 0.00492 0.00492 -1.05349 D36 3.13078 0.00008 0.00000 0.00314 0.00314 3.13392 D37 -3.10458 -0.00045 0.00000 -0.00514 -0.00514 -3.10973 D38 1.07428 -0.00021 0.00000 -0.00111 -0.00112 1.07316 D39 -1.01972 -0.00031 0.00000 -0.00289 -0.00290 -1.02262 D40 -1.05406 0.00018 0.00000 0.00413 0.00415 -1.04992 D41 3.12480 0.00041 0.00000 0.00817 0.00817 3.13296 D42 1.03080 0.00031 0.00000 0.00638 0.00639 1.03719 D43 2.07203 -0.00107 0.00000 -0.12724 -0.12724 1.94479 Item Value Threshold Converged? Maximum Force 0.021032 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.239567 0.001800 NO RMS Displacement 0.040037 0.001200 NO Predicted change in Energy=-1.945153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.142054 2.356029 -0.305828 2 6 0 -1.707188 1.453704 -0.080549 3 1 0 -1.833511 1.392189 0.999166 4 1 0 -2.685777 1.531297 -0.552685 5 6 0 -0.983305 0.233422 -0.608642 6 1 0 -0.862610 0.303833 -1.693194 7 6 0 0.397785 0.024323 0.019177 8 1 0 0.332146 0.044278 1.105534 9 6 0 1.122196 -1.205835 -0.482398 10 1 0 1.272501 -1.107958 -1.560307 11 1 0 0.458839 -2.056911 -0.332464 12 6 0 2.450885 -1.435455 0.222346 13 1 0 2.304452 -1.566122 1.295294 14 1 0 3.129498 -0.596117 0.074644 15 1 0 2.934778 -2.332531 -0.161776 16 8 0 -1.762003 -0.951491 -0.492452 17 8 0 -1.928882 -1.222680 0.910113 18 1 0 -2.871123 -1.050862 1.001504 19 8 0 1.199522 1.183279 -0.362297 20 8 0 1.378333 2.012833 0.629978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088263 0.000000 3 H 1.763550 1.088819 0.000000 4 H 1.767541 1.089297 1.775936 0.000000 5 C 2.149967 1.513927 2.156533 2.141500 0.000000 6 H 2.492866 2.153169 3.062020 2.476159 1.093517 7 C 2.813110 2.546367 2.794659 3.479418 1.531433 8 H 3.083731 2.748119 2.553086 3.750836 2.169006 9 C 4.224320 3.903849 4.204873 4.690148 2.553533 10 H 4.404884 4.198850 4.738032 4.863017 2.791708 11 H 4.694423 4.132741 4.350218 4.776227 2.720603 12 C 5.250098 5.072332 5.191827 5.982273 3.907602 13 H 5.461251 5.206298 5.095294 6.157224 4.203888 14 H 5.206351 5.255415 5.425823 6.223894 4.250902 15 H 6.214813 5.990828 6.160998 6.831736 4.704804 16 O 3.370289 2.440825 2.779005 2.649759 1.422635 17 O 3.860669 2.862444 2.618122 3.208903 2.306721 18 H 4.038032 2.966216 2.654269 3.019504 2.793888 19 O 2.619448 2.932827 3.331143 3.905497 2.393250 20 O 2.710326 3.215262 3.292026 4.259995 3.205903 6 7 8 9 10 6 H 0.000000 7 C 2.144513 0.000000 8 H 3.054127 1.088521 0.000000 9 C 2.772107 1.513154 2.169906 0.000000 10 H 2.563106 2.131188 3.052643 1.092730 0.000000 11 H 3.028353 2.111614 2.549292 1.089428 1.752186 12 C 4.204006 2.527340 2.731059 1.521449 2.161873 13 H 4.738995 2.791660 2.553309 2.165116 3.070716 14 H 4.457812 2.801835 3.049265 2.170556 2.526556 15 H 4.869888 3.467540 3.745529 2.158170 2.493719 16 O 1.956151 2.424595 2.816128 2.895409 3.220716 17 O 3.200684 2.786065 2.599157 3.353870 4.045366 18 H 3.623634 3.578652 3.386899 4.262930 4.871936 19 O 2.607124 1.459960 2.050412 2.393380 2.586566 20 O 3.652346 2.299722 2.279444 3.415085 3.814169 11 12 13 14 15 11 H 0.000000 12 C 2.159229 0.000000 13 H 2.509334 1.090749 0.000000 14 H 3.071169 1.089413 1.763972 0.000000 15 H 2.497074 1.089242 1.762880 1.763219 0.000000 16 O 2.485898 4.300417 4.484402 4.937071 4.906768 17 O 2.818004 4.438541 4.264672 5.165055 5.102539 18 H 3.725620 5.392473 5.209451 6.088786 6.058414 19 O 3.323903 2.960656 3.395244 2.661198 3.925842 20 O 4.281890 3.634174 3.756229 3.190861 4.683116 16 17 18 19 20 16 O 0.000000 17 O 1.438256 0.000000 18 H 1.863311 0.962129 0.000000 19 O 3.653055 4.146634 4.839575 0.000000 20 O 4.461925 4.635157 5.251870 1.305658 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 1 0 -1.167865 2.347176 -0.315132 2 6 0 -1.721840 1.439776 -0.082640 3 1 0 -1.844847 1.383786 0.997759 4 1 0 -2.702399 1.502844 -0.552847 5 6 0 -0.984967 0.224655 -0.604633 6 1 0 -0.867704 0.289443 -1.689912 7 6 0 0.399979 0.035815 0.021107 8 1 0 0.336713 0.062042 1.107472 9 6 0 1.137558 -1.189003 -0.474307 10 1 0 1.284124 -1.096363 -1.553193 11 1 0 0.484586 -2.046798 -0.317245 12 6 0 2.470533 -1.398478 0.228620 13 1 0 2.328212 -1.523892 1.302747 14 1 0 3.138903 -0.552227 0.073827 15 1 0 2.963989 -2.292297 -0.150900 16 8 0 -1.749440 -0.968515 -0.478875 17 8 0 -1.909767 -1.232542 0.925819 18 1 0 -2.853737 -1.071180 1.018428 19 8 0 1.187157 1.201581 -0.369818 20 8 0 1.358607 2.039586 0.616638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9429946 1.2882527 0.8963298 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 507.3847968187 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 = 507.3725522959 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002216 -0.000241 -0.007419 Ang= 0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.862063125 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000501640 0.000106923 0.000290376 2 6 -0.000468565 0.000932168 -0.000569642 3 1 0.000181144 0.000398391 0.000056989 4 1 -0.000153490 0.000407501 0.000024402 5 6 -0.001326393 -0.002551581 -0.001549323 6 1 0.000491389 0.000722305 0.000047286 7 6 0.001951257 0.002047225 -0.002828369 8 1 0.000129594 -0.000142214 -0.000218492 9 6 -0.000329045 -0.000674558 0.000353284 10 1 -0.000126049 -0.000175670 -0.000108087 11 1 0.000264409 -0.000118739 -0.000203214 12 6 0.000328055 -0.000628282 -0.000235682 13 1 0.000062451 0.000003161 0.000022357 14 1 0.000126613 -0.000049545 0.000093150 15 1 0.000345555 0.000113358 0.000249185 16 8 0.001735070 0.000531149 0.005832769 17 8 -0.003096571 -0.000456968 -0.006172871 18 1 0.000414590 -0.000670065 0.002451878 19 8 -0.000611059 0.000968037 0.006168566 20 8 0.000582684 -0.000762596 -0.003704561 ------------------------------------------------------------------- Cartesian Forces: Max 0.006172871 RMS 0.001718403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006966427 RMS 0.001194484 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-03 DEPred=-1.95D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0461D-01 Trust test= 9.53D-01 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00331 0.00417 0.00425 0.00474 Eigenvalues --- 0.00715 0.01221 0.03536 0.03794 0.03814 Eigenvalues --- 0.04560 0.04833 0.05046 0.05464 0.05567 Eigenvalues --- 0.05638 0.05750 0.07760 0.07764 0.08369 Eigenvalues --- 0.12208 0.15683 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.16667 0.17485 Eigenvalues --- 0.19072 0.20327 0.21895 0.23859 0.25045 Eigenvalues --- 0.28353 0.29312 0.29782 0.31088 0.33815 Eigenvalues --- 0.33864 0.34040 0.34156 0.34180 0.34206 Eigenvalues --- 0.34279 0.34332 0.34479 0.34698 0.35501 Eigenvalues --- 0.36650 0.42131 0.52588 0.58287 RFO step: Lambda=-5.71128016D-04 EMin= 2.29949889D-03 Quartic linear search produced a step of -0.03652. Iteration 1 RMS(Cart)= 0.01576557 RMS(Int)= 0.00018951 Iteration 2 RMS(Cart)= 0.00020984 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 -0.00023 0.00039 -0.00268 -0.00228 2.05423 R2 2.05757 0.00001 0.00038 -0.00194 -0.00155 2.05601 R3 2.05847 0.00016 0.00044 -0.00182 -0.00138 2.05709 R4 2.86091 0.00187 0.00082 0.00178 0.00260 2.86351 R5 2.06645 0.00005 0.00036 -0.00172 -0.00136 2.06509 R6 2.89399 0.00221 0.00096 0.00261 0.00357 2.89756 R7 2.68839 0.00119 0.00090 -0.00179 -0.00090 2.68749 R8 2.05701 -0.00023 0.00028 -0.00208 -0.00180 2.05521 R9 2.85945 0.00151 0.00091 0.00013 0.00105 2.86049 R10 2.75892 -0.00050 0.00096 -0.00630 -0.00535 2.75358 R11 2.06496 0.00007 0.00042 -0.00198 -0.00156 2.06340 R12 2.05872 -0.00010 0.00041 -0.00237 -0.00197 2.05675 R13 2.87512 0.00090 0.00079 -0.00112 -0.00033 2.87479 R14 2.06122 0.00001 0.00043 -0.00220 -0.00177 2.05945 R15 2.05869 0.00003 0.00041 -0.00202 -0.00161 2.05708 R16 2.05837 -0.00003 0.00045 -0.00243 -0.00198 2.05639 R17 2.71791 -0.00311 0.00172 -0.01706 -0.01534 2.70257 R18 1.81816 -0.00029 0.00081 -0.00475 -0.00393 1.81423 R19 2.46734 -0.00322 0.00125 -0.01154 -0.01029 2.45705 A1 1.88848 -0.00051 -0.00011 -0.00349 -0.00360 1.88489 A2 1.89414 -0.00051 -0.00017 -0.00224 -0.00241 1.89172 A3 1.92603 0.00059 0.00015 0.00221 0.00236 1.92839 A4 1.90668 -0.00019 -0.00014 0.00056 0.00042 1.90710 A5 1.93461 0.00018 0.00022 -0.00003 0.00019 1.93480 A6 1.91323 0.00042 0.00003 0.00285 0.00287 1.91610 A7 1.92499 -0.00030 -0.00016 -0.00751 -0.00769 1.91730 A8 1.98042 0.00035 0.00045 0.00088 0.00128 1.98170 A9 1.96182 -0.00032 0.00009 0.00258 0.00263 1.96446 A10 1.89215 -0.00049 -0.00008 -0.00787 -0.00797 1.88418 A11 1.76710 0.00015 -0.00043 0.00347 0.00307 1.77018 A12 1.92455 0.00057 0.00002 0.00808 0.00808 1.93264 A13 1.93078 -0.00010 0.00001 -0.00279 -0.00278 1.92799 A14 1.98980 -0.00005 0.00016 0.00038 0.00051 1.99031 A15 1.85431 0.00056 0.00004 0.00650 0.00653 1.86085 A16 1.95475 -0.00015 0.00001 -0.00495 -0.00495 1.94981 A17 1.85390 -0.00022 -0.00017 -0.00169 -0.00184 1.85205 A18 1.87114 -0.00001 -0.00008 0.00334 0.00324 1.87438 A19 1.89654 -0.00014 0.00005 -0.00056 -0.00052 1.89602 A20 1.87337 0.00011 -0.00004 0.00232 0.00228 1.87565 A21 1.96843 0.00038 0.00036 0.00048 0.00084 1.96928 A22 1.86449 -0.00006 -0.00015 -0.00173 -0.00188 1.86261 A23 1.92871 -0.00005 -0.00013 0.00039 0.00025 1.92896 A24 1.92848 -0.00026 -0.00012 -0.00096 -0.00108 1.92740 A25 1.93530 -0.00005 0.00016 -0.00134 -0.00119 1.93411 A26 1.94434 0.00010 0.00016 -0.00043 -0.00026 1.94408 A27 1.92720 0.00060 -0.00001 0.00408 0.00407 1.93127 A28 1.88524 -0.00011 -0.00005 -0.00116 -0.00121 1.88403 A29 1.88376 -0.00024 -0.00014 -0.00035 -0.00049 1.88326 A30 1.88597 -0.00033 -0.00013 -0.00091 -0.00104 1.88493 A31 1.87570 0.00697 0.00047 0.02435 0.02482 1.90052 A32 1.74425 0.00465 0.00016 0.02705 0.02721 1.77146 A33 1.96166 0.00510 0.00057 0.01660 0.01718 1.97884 D1 -1.05118 0.00014 -0.00010 0.01276 0.01265 -1.03853 D2 1.07549 -0.00047 -0.00001 -0.00239 -0.00240 1.07309 D3 -3.00894 0.00033 0.00046 0.01154 0.01200 -2.99694 D4 3.14020 0.00028 -0.00021 0.01571 0.01549 -3.12750 D5 -1.01632 -0.00033 -0.00012 0.00055 0.00044 -1.01588 D6 1.18244 0.00047 0.00035 0.01448 0.01484 1.19727 D7 1.03403 0.00014 -0.00020 0.01316 0.01295 1.04698 D8 -3.12249 -0.00048 -0.00011 -0.00199 -0.00210 -3.12459 D9 -0.92373 0.00032 0.00036 0.01194 0.01230 -0.91143 D10 0.90239 0.00035 0.00011 0.00029 0.00040 0.90279 D11 3.12393 0.00003 0.00026 -0.00852 -0.00826 3.11568 D12 -1.10244 0.00035 0.00028 0.00008 0.00037 -1.10208 D13 3.04726 -0.00016 0.00014 -0.01451 -0.01435 3.03290 D14 -1.01439 -0.00048 0.00030 -0.02331 -0.02300 -1.03739 D15 1.04242 -0.00016 0.00031 -0.01471 -0.01438 1.02804 D16 -1.31601 0.00004 -0.00039 -0.01054 -0.01094 -1.32695 D17 0.90553 -0.00029 -0.00023 -0.01934 -0.01959 0.88594 D18 2.96234 0.00003 -0.00022 -0.01074 -0.01097 2.95137 D19 -1.15267 -0.00036 -0.00016 -0.00564 -0.00582 -1.15849 D20 3.07666 0.00006 0.00023 0.00002 0.00026 3.07692 D21 1.07602 0.00032 0.00053 0.00408 0.00461 1.08064 D22 1.06042 0.00025 -0.00005 0.00239 0.00234 1.06277 D23 -0.94993 0.00033 0.00012 0.00349 0.00361 -0.94631 D24 -3.07805 0.00034 0.00006 0.00280 0.00286 -3.07519 D25 -3.01366 -0.00005 0.00011 -0.00537 -0.00525 -3.01891 D26 1.25917 0.00003 0.00028 -0.00426 -0.00398 1.25519 D27 -0.86895 0.00003 0.00022 -0.00496 -0.00473 -0.87368 D28 -0.98670 -0.00040 -0.00014 -0.00808 -0.00822 -0.99492 D29 -2.99705 -0.00032 0.00003 -0.00698 -0.00695 -3.00400 D30 1.15801 -0.00032 -0.00003 -0.00767 -0.00770 1.15031 D31 1.84661 -0.00014 0.00053 -0.01592 -0.01541 1.83120 D32 -0.20994 -0.00020 0.00057 -0.01504 -0.01447 -0.22441 D33 -2.30261 0.00010 0.00069 -0.01010 -0.00939 -2.31200 D34 1.04681 0.00002 -0.00003 0.00258 0.00255 1.04935 D35 -1.05349 0.00012 -0.00018 0.00524 0.00506 -1.04844 D36 3.13392 0.00007 -0.00011 0.00393 0.00382 3.13773 D37 -3.10973 0.00006 0.00019 0.00247 0.00266 -3.10707 D38 1.07316 0.00017 0.00004 0.00512 0.00517 1.07832 D39 -1.02262 0.00011 0.00011 0.00382 0.00392 -1.01869 D40 -1.04992 -0.00021 -0.00015 -0.00003 -0.00018 -1.05010 D41 3.13296 -0.00010 -0.00030 0.00263 0.00233 3.13530 D42 1.03719 -0.00015 -0.00023 0.00132 0.00109 1.03828 D43 1.94479 0.00009 0.00465 -0.01462 -0.00998 1.93481 Item Value Threshold Converged? Maximum Force 0.006966 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.062656 0.001800 NO RMS Displacement 0.015779 0.001200 NO Predicted change in Energy=-2.894321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.145033 2.361626 -0.302688 2 6 0 -1.706524 1.459136 -0.074813 3 1 0 -1.826534 1.401572 1.005010 4 1 0 -2.686829 1.537586 -0.541530 5 6 0 -0.983252 0.236890 -0.603144 6 1 0 -0.858991 0.318298 -1.685799 7 6 0 0.403449 0.029853 0.017562 8 1 0 0.341465 0.052956 1.103119 9 6 0 1.121429 -1.207888 -0.476212 10 1 0 1.266216 -1.120248 -1.554923 11 1 0 0.457814 -2.055782 -0.317222 12 6 0 2.452602 -1.436811 0.223679 13 1 0 2.309709 -1.559741 1.297068 14 1 0 3.131338 -0.599881 0.069324 15 1 0 2.935567 -2.335598 -0.154601 16 8 0 -1.763993 -0.947092 -0.497466 17 8 0 -1.951963 -1.255836 0.886238 18 1 0 -2.889951 -1.082657 0.995241 19 8 0 1.208120 1.182437 -0.366215 20 8 0 1.389845 2.030407 0.602536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087054 0.000000 3 H 1.759608 1.087996 0.000000 4 H 1.764432 1.088566 1.774935 0.000000 5 C 2.151965 1.515302 2.157259 2.144244 0.000000 6 H 2.483949 2.148278 3.057789 2.477298 1.092799 7 C 2.817361 2.550170 2.798122 3.483627 1.533323 8 H 3.084790 2.749386 2.555114 3.752274 2.167957 9 C 4.231831 3.907871 4.206398 4.695181 2.556008 10 H 4.416522 4.204893 4.741090 4.870073 2.794247 11 H 4.699236 4.134944 4.349694 4.780312 2.723007 12 C 5.258152 5.076803 5.194025 5.987180 3.910243 13 H 5.465490 5.208243 5.095407 6.159486 4.205030 14 H 5.215005 5.259775 5.427874 6.228401 4.252323 15 H 6.223917 5.996280 6.163501 6.838319 4.709143 16 O 3.371745 2.443741 2.788830 2.650885 1.422159 17 O 3.892391 2.890489 2.663016 3.222073 2.320536 18 H 4.073382 3.001038 2.702286 3.044437 2.816298 19 O 2.632841 2.942214 3.337274 3.915034 2.398397 20 O 2.711964 3.220660 3.301895 4.262749 3.209666 6 7 8 9 10 6 H 0.000000 7 C 2.139718 0.000000 8 H 3.047878 1.087570 0.000000 9 C 2.777482 1.513708 2.166185 0.000000 10 H 2.569640 2.130683 3.049058 1.091907 0.000000 11 H 3.040268 2.113033 2.545129 1.088387 1.749469 12 C 4.206323 2.528362 2.729417 1.521274 2.161283 13 H 4.739745 2.792449 2.551939 2.163407 3.068531 14 H 4.454912 2.800112 3.046034 2.169567 2.527378 15 H 4.877130 3.469383 3.743850 2.160153 2.494936 16 O 1.957646 2.432588 2.827529 2.897262 3.214089 17 O 3.207469 2.820560 2.649487 3.362187 4.041574 18 H 3.643549 3.611096 3.426850 4.274578 4.876317 19 O 2.600190 1.457131 2.045913 2.394425 2.592058 20 O 3.636627 2.305946 2.293468 3.423784 3.820542 11 12 13 14 15 11 H 0.000000 12 C 2.157517 0.000000 13 H 2.506293 1.089814 0.000000 14 H 3.068681 1.088559 1.761749 0.000000 15 H 2.498801 1.088196 1.760964 1.761017 0.000000 16 O 2.489600 4.305757 4.493411 4.940251 4.912369 17 O 2.809849 4.457793 4.292200 5.190142 5.112453 18 H 3.725192 5.409584 5.230217 6.111163 6.068662 19 O 3.324368 2.959251 3.391099 2.658030 3.924974 20 O 4.290871 3.646173 3.770635 3.199301 4.693028 16 17 18 19 20 16 O 0.000000 17 O 1.430137 0.000000 18 H 1.874655 0.960049 0.000000 19 O 3.658631 4.183292 4.876310 0.000000 20 O 4.474617 4.695482 5.306791 1.300213 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 1 0 -1.135964 2.371543 -0.297358 2 6 0 -1.699708 1.471217 -0.066507 3 1 0 -1.817648 1.416181 1.013677 4 1 0 -2.680739 1.551703 -0.531348 5 6 0 -0.981238 0.245728 -0.593876 6 1 0 -0.858981 0.324590 -1.676948 7 6 0 0.406116 0.035734 0.024370 8 1 0 0.346458 0.061200 1.110004 9 6 0 1.119319 -1.205164 -0.468401 10 1 0 1.262130 -1.120126 -1.547583 11 1 0 0.453473 -2.050723 -0.306332 12 6 0 2.451245 -1.436717 0.229189 13 1 0 2.310211 -1.557063 1.303117 14 1 0 3.132189 -0.602160 0.071747 15 1 0 2.930701 -2.337720 -0.148283 16 8 0 -1.765338 -0.935668 -0.484201 17 8 0 -1.951365 -1.241067 0.900507 18 1 0 -2.888596 -1.064828 1.011105 19 8 0 1.213473 1.185103 -0.363389 20 8 0 1.399776 2.034458 0.603277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9371635 1.2818675 0.8878663 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 506.7175286080 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 = 506.7053039720 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.002135 0.000559 0.007321 Ang= -0.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862303659 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000292511 0.000595673 -0.000039771 2 6 -0.000059364 -0.000208608 0.000186652 3 1 -0.000185958 0.000111101 0.000815561 4 1 -0.000518655 0.000046640 -0.000226406 5 6 -0.000666313 -0.000476187 -0.000232506 6 1 -0.000160269 -0.000293664 -0.000515178 7 6 0.000131684 0.000765669 0.000479789 8 1 -0.000078869 -0.000182379 0.000980382 9 6 0.000155150 -0.000042374 -0.000179840 10 1 0.000059497 -0.000094802 -0.000683116 11 1 -0.000370539 -0.000366650 0.000040441 12 6 0.000009745 0.000015906 -0.000055465 13 1 0.000003050 -0.000108689 0.000680036 14 1 0.000500851 0.000418364 -0.000039627 15 1 0.000314579 -0.000492062 -0.000189446 16 8 -0.000136812 -0.000363377 0.000474260 17 8 0.002591627 0.000262848 -0.001127361 18 1 -0.001800571 0.000707034 -0.000069088 19 8 -0.000030966 -0.000803322 -0.000997633 20 8 -0.000050376 0.000508881 0.000698318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591627 RMS 0.000593822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298374 RMS 0.000485051 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.41D-04 DEPred=-2.89D-04 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 8.4853D-01 2.3691D-01 Trust test= 8.31D-01 RLast= 7.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00331 0.00416 0.00423 0.00454 Eigenvalues --- 0.00707 0.01221 0.03529 0.03810 0.03922 Eigenvalues --- 0.04597 0.04828 0.05038 0.05469 0.05548 Eigenvalues --- 0.05627 0.05723 0.07723 0.07738 0.08380 Eigenvalues --- 0.12227 0.15790 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16139 0.16717 0.17576 Eigenvalues --- 0.19167 0.20413 0.21940 0.24282 0.26370 Eigenvalues --- 0.28229 0.29297 0.29783 0.30406 0.33816 Eigenvalues --- 0.33866 0.34045 0.34155 0.34177 0.34207 Eigenvalues --- 0.34270 0.34336 0.34467 0.35328 0.36414 Eigenvalues --- 0.36608 0.43174 0.54043 0.59219 RFO step: Lambda=-8.92690355D-05 EMin= 2.30688752D-03 Quartic linear search produced a step of -0.14084. Iteration 1 RMS(Cart)= 0.01769292 RMS(Int)= 0.00073380 Iteration 2 RMS(Cart)= 0.00071485 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05423 0.00065 0.00032 0.00103 0.00135 2.05558 R2 2.05601 0.00082 0.00022 0.00166 0.00188 2.05790 R3 2.05709 0.00057 0.00019 0.00110 0.00130 2.05839 R4 2.86351 0.00092 -0.00037 0.00359 0.00323 2.86673 R5 2.06509 0.00047 0.00019 0.00086 0.00105 2.06614 R6 2.89756 0.00093 -0.00050 0.00412 0.00361 2.90117 R7 2.68749 -0.00092 0.00013 -0.00199 -0.00186 2.68563 R8 2.05521 0.00098 0.00025 0.00194 0.00219 2.05740 R9 2.86049 0.00100 -0.00015 0.00339 0.00325 2.86374 R10 2.75358 -0.00020 0.00075 -0.00184 -0.00109 2.75249 R11 2.06340 0.00068 0.00022 0.00133 0.00155 2.06495 R12 2.05675 0.00052 0.00028 0.00079 0.00107 2.05782 R13 2.87479 0.00093 0.00005 0.00281 0.00285 2.87764 R14 2.05945 0.00068 0.00025 0.00128 0.00153 2.06098 R15 2.05708 0.00064 0.00023 0.00120 0.00143 2.05851 R16 2.05639 0.00061 0.00028 0.00104 0.00132 2.05771 R17 2.70257 -0.00147 0.00216 -0.00758 -0.00542 2.69715 R18 1.81423 0.00188 0.00055 0.00205 0.00261 1.81684 R19 2.45705 0.00085 0.00145 -0.00159 -0.00015 2.45690 A1 1.88489 -0.00016 0.00051 -0.00185 -0.00134 1.88354 A2 1.89172 -0.00004 0.00034 -0.00100 -0.00066 1.89106 A3 1.92839 0.00011 -0.00033 0.00137 0.00104 1.92943 A4 1.90710 -0.00011 -0.00006 -0.00055 -0.00061 1.90649 A5 1.93480 0.00023 -0.00003 0.00136 0.00134 1.93614 A6 1.91610 -0.00005 -0.00040 0.00056 0.00016 1.91626 A7 1.91730 0.00017 0.00108 0.00099 0.00208 1.91938 A8 1.98170 -0.00009 -0.00018 -0.00037 -0.00055 1.98115 A9 1.96446 -0.00007 -0.00037 -0.00130 -0.00167 1.96279 A10 1.88418 0.00015 0.00112 0.00060 0.00172 1.88590 A11 1.77018 -0.00007 -0.00043 0.00001 -0.00043 1.76975 A12 1.93264 -0.00007 -0.00114 0.00024 -0.00090 1.93174 A13 1.92799 0.00000 0.00039 -0.00028 0.00011 1.92811 A14 1.99031 0.00012 -0.00007 0.00014 0.00007 1.99039 A15 1.86085 -0.00010 -0.00092 0.00092 0.00000 1.86085 A16 1.94981 -0.00006 0.00070 -0.00156 -0.00086 1.94894 A17 1.85205 0.00015 0.00026 0.00128 0.00153 1.85358 A18 1.87438 -0.00012 -0.00046 -0.00027 -0.00073 1.87365 A19 1.89602 0.00003 0.00007 0.00072 0.00079 1.89682 A20 1.87565 -0.00012 -0.00032 -0.00026 -0.00058 1.87507 A21 1.96928 0.00017 -0.00012 0.00124 0.00112 1.97040 A22 1.86261 -0.00002 0.00026 -0.00148 -0.00122 1.86139 A23 1.92896 -0.00008 -0.00004 0.00007 0.00003 1.92900 A24 1.92740 0.00001 0.00015 -0.00043 -0.00028 1.92712 A25 1.93411 0.00010 0.00017 0.00028 0.00045 1.93456 A26 1.94408 0.00016 0.00004 0.00089 0.00093 1.94500 A27 1.93127 0.00001 -0.00057 0.00113 0.00056 1.93183 A28 1.88403 -0.00011 0.00017 -0.00070 -0.00053 1.88350 A29 1.88326 -0.00007 0.00007 -0.00072 -0.00065 1.88262 A30 1.88493 -0.00010 0.00015 -0.00100 -0.00086 1.88408 A31 1.90052 -0.00230 -0.00350 -0.00027 -0.00377 1.89675 A32 1.77146 -0.00066 -0.00383 0.00466 0.00082 1.77229 A33 1.97884 -0.00039 -0.00242 0.00395 0.00153 1.98037 D1 -1.03853 -0.00009 -0.00178 -0.00044 -0.00222 -1.04074 D2 1.07309 0.00016 0.00034 0.00079 0.00113 1.07422 D3 -2.99694 -0.00008 -0.00169 -0.00031 -0.00200 -2.99894 D4 -3.12750 -0.00011 -0.00218 0.00010 -0.00208 -3.12958 D5 -1.01588 0.00014 -0.00006 0.00133 0.00126 -1.01462 D6 1.19727 -0.00010 -0.00209 0.00023 -0.00186 1.19541 D7 1.04698 -0.00010 -0.00182 -0.00046 -0.00229 1.04470 D8 -3.12459 0.00015 0.00030 0.00076 0.00106 -3.12353 D9 -0.91143 -0.00008 -0.00173 -0.00033 -0.00207 -0.91350 D10 0.90279 -0.00012 -0.00006 0.00052 0.00046 0.90325 D11 3.11568 -0.00010 0.00116 -0.00172 -0.00055 3.11513 D12 -1.10208 -0.00024 -0.00005 -0.00135 -0.00141 -1.10348 D13 3.03290 0.00015 0.00202 0.00196 0.00398 3.03688 D14 -1.03739 0.00016 0.00324 -0.00027 0.00296 -1.03443 D15 1.02804 0.00002 0.00203 0.00009 0.00211 1.03015 D16 -1.32695 0.00011 0.00154 0.00240 0.00394 -1.32301 D17 0.88594 0.00013 0.00276 0.00016 0.00292 0.88886 D18 2.95137 -0.00002 0.00155 0.00053 0.00207 2.95344 D19 -1.15849 0.00016 0.00082 0.00296 0.00378 -1.15471 D20 3.07692 0.00002 -0.00004 0.00238 0.00234 3.07926 D21 1.08064 -0.00008 -0.00065 0.00160 0.00095 1.08159 D22 1.06277 -0.00010 -0.00033 -0.00229 -0.00262 1.06015 D23 -0.94631 -0.00003 -0.00051 -0.00079 -0.00129 -0.94761 D24 -3.07519 -0.00006 -0.00040 -0.00085 -0.00125 -3.07643 D25 -3.01891 -0.00006 0.00074 -0.00387 -0.00313 -3.02205 D26 1.25519 0.00001 0.00056 -0.00237 -0.00181 1.25338 D27 -0.87368 -0.00002 0.00067 -0.00243 -0.00176 -0.87544 D28 -0.99492 0.00003 0.00116 -0.00334 -0.00219 -0.99710 D29 -3.00400 0.00010 0.00098 -0.00184 -0.00086 -3.00486 D30 1.15031 0.00007 0.00108 -0.00190 -0.00081 1.14950 D31 1.83120 -0.00007 0.00217 -0.01259 -0.01042 1.82078 D32 -0.22441 -0.00010 0.00204 -0.01334 -0.01130 -0.23571 D33 -2.31200 -0.00006 0.00132 -0.01205 -0.01073 -2.32273 D34 1.04935 -0.00003 -0.00036 0.00057 0.00022 1.04957 D35 -1.04844 -0.00007 -0.00071 0.00068 -0.00003 -1.04847 D36 3.13773 -0.00005 -0.00054 0.00060 0.00006 3.13779 D37 -3.10707 0.00008 -0.00037 0.00243 0.00205 -3.10502 D38 1.07832 0.00004 -0.00073 0.00253 0.00181 1.08013 D39 -1.01869 0.00006 -0.00055 0.00245 0.00190 -1.01680 D40 -1.05010 0.00001 0.00002 0.00038 0.00040 -1.04970 D41 3.13530 -0.00003 -0.00033 0.00048 0.00015 3.13545 D42 1.03828 -0.00001 -0.00015 0.00040 0.00024 1.03852 D43 1.93481 -0.00051 0.00141 -0.09444 -0.09303 1.84178 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.148212 0.001800 NO RMS Displacement 0.017774 0.001200 NO Predicted change in Energy=-5.175072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.154078 2.357387 -0.296534 2 6 0 -1.713168 1.451253 -0.073871 3 1 0 -1.835750 1.390143 1.006473 4 1 0 -2.693412 1.529289 -0.542383 5 6 0 -0.984829 0.231779 -0.606524 6 1 0 -0.859599 0.315031 -1.689490 7 6 0 0.402207 0.025369 0.018352 8 1 0 0.336763 0.042954 1.104970 9 6 0 1.125610 -1.210016 -0.478668 10 1 0 1.271624 -1.119658 -1.557820 11 1 0 0.463367 -2.060421 -0.323540 12 6 0 2.457571 -1.439073 0.222959 13 1 0 2.313736 -1.566850 1.296476 14 1 0 3.135941 -0.600017 0.073272 15 1 0 2.943789 -2.335809 -0.158018 16 8 0 -1.762862 -0.953082 -0.504001 17 8 0 -1.951305 -1.257982 0.877529 18 1 0 -2.869550 -1.004227 1.007064 19 8 0 1.205272 1.180401 -0.359190 20 8 0 1.373155 2.032754 0.608107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087767 0.000000 3 H 1.760132 1.088992 0.000000 4 H 1.765145 1.089253 1.775923 0.000000 5 C 2.154750 1.517009 2.160471 2.146369 0.000000 6 H 2.489630 2.151698 3.062181 2.480553 1.093357 7 C 2.821255 2.552736 2.801329 3.486984 1.535235 8 H 3.089243 2.752306 2.558209 3.755652 2.170593 9 C 4.237512 3.912144 4.211428 4.700295 2.559116 10 H 4.423201 4.209592 4.746627 4.875401 2.796949 11 H 4.704666 4.139021 4.354453 4.785307 2.726083 12 C 5.265642 5.083026 5.201054 5.994126 3.915343 13 H 5.473851 5.215625 5.103542 6.167577 4.211533 14 H 5.223720 5.267183 5.435927 6.236531 4.258492 15 H 6.231997 6.003013 6.171122 6.845783 4.714627 16 O 3.372367 2.443012 2.788825 2.651332 1.421175 17 O 3.883926 2.881289 2.653780 3.214927 2.314276 18 H 3.992826 2.921477 2.608017 2.974982 2.771922 19 O 2.637376 2.944835 3.340185 3.918547 2.399500 20 O 2.703825 3.213818 3.296773 4.256062 3.206077 6 7 8 9 10 6 H 0.000000 7 C 2.143078 0.000000 8 H 3.051937 1.088729 0.000000 9 C 2.780812 1.515426 2.167977 0.000000 10 H 2.572505 2.133375 3.052225 1.092727 0.000000 11 H 3.042833 2.114510 2.545752 1.088953 1.749789 12 C 4.211646 2.531990 2.733527 1.522783 2.163255 13 H 4.746317 2.796910 2.556670 2.165666 3.071316 14 H 4.461948 2.804893 3.051755 2.172134 2.531040 15 H 4.882430 3.473601 3.748364 2.162407 2.496920 16 O 1.956880 2.432641 2.826535 2.899987 3.216579 17 O 3.202465 2.814995 2.641859 3.362882 4.041945 18 H 3.612721 3.569596 3.374406 4.267441 4.872501 19 O 2.604276 1.456554 2.047403 2.394726 2.594491 20 O 3.635205 2.306544 2.297888 3.428982 3.826127 11 12 13 14 15 11 H 0.000000 12 C 2.159070 0.000000 13 H 2.508372 1.090621 0.000000 14 H 3.071301 1.089316 1.762674 0.000000 15 H 2.501146 1.088892 1.761765 1.761645 0.000000 16 O 2.492962 4.310071 4.498564 4.945318 4.917744 17 O 2.813737 4.460879 4.296683 5.192284 5.118204 18 H 3.740907 5.402048 5.221757 6.091081 6.076630 19 O 3.324849 2.961215 3.393716 2.661652 3.927677 20 O 4.295319 3.657579 3.783609 3.213245 4.705123 16 17 18 19 20 16 O 0.000000 17 O 1.427270 0.000000 18 H 1.873684 0.961429 0.000000 19 O 3.658215 4.176022 4.821143 0.000000 20 O 4.470638 4.685463 5.232873 1.300137 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 1 0 -1.162182 2.359171 -0.300200 2 6 0 -1.716145 1.451905 -0.069480 3 1 0 -1.834710 1.397524 1.011672 4 1 0 -2.698361 1.522084 -0.535097 5 6 0 -0.983801 0.232346 -0.596417 6 1 0 -0.862703 0.308864 -1.680349 7 6 0 0.406355 0.036799 0.025012 8 1 0 0.344571 0.061425 1.111707 9 6 0 1.133963 -1.198452 -0.466168 10 1 0 1.275823 -1.114704 -1.546406 11 1 0 0.476348 -2.050941 -0.302999 12 6 0 2.469417 -1.416390 0.232354 13 1 0 2.329896 -1.537583 1.307203 14 1 0 3.143232 -0.575135 0.074646 15 1 0 2.958619 -2.313351 -0.144248 16 8 0 -1.755779 -0.955496 -0.483191 17 8 0 -1.937996 -1.251935 0.901013 18 1 0 -2.856996 -1.001698 1.032025 19 8 0 1.202560 1.193072 -0.363111 20 8 0 1.369681 2.052745 0.597819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9353022 1.2832957 0.8881273 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 506.7484080557 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 = 506.7361495966 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001572 0.000102 -0.004754 Ang= 0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862340831 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000072233 0.000125134 0.000061206 2 6 0.000118499 -0.000160990 -0.000076328 3 1 0.000083275 0.000143154 0.000233883 4 1 -0.000151135 -0.000024285 -0.000144734 5 6 0.000296380 0.000019186 -0.000549366 6 1 0.000014874 0.000132419 -0.000063536 7 6 0.000012888 0.000391187 0.000563330 8 1 -0.000044112 -0.000107268 0.000146140 9 6 0.000086150 0.000091165 -0.000160719 10 1 0.000037489 0.000008455 -0.000118014 11 1 -0.000132258 -0.000087393 0.000062618 12 6 -0.000144990 0.000174171 0.000018480 13 1 -0.000021356 -0.000029527 0.000151467 14 1 0.000079870 0.000110864 -0.000034213 15 1 -0.000012498 -0.000137942 -0.000106104 16 8 0.000021909 -0.000085166 0.000296225 17 8 0.000445248 -0.000236699 -0.000164703 18 1 -0.000777623 -0.000026348 0.000288996 19 8 0.000178488 -0.000707402 -0.001261844 20 8 -0.000163332 0.000407284 0.000857216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261844 RMS 0.000301221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918695 RMS 0.000209967 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.72D-05 DEPred=-5.18D-05 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 8.4853D-01 2.8948D-01 Trust test= 7.18D-01 RLast= 9.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00331 0.00415 0.00423 0.00609 Eigenvalues --- 0.00737 0.01219 0.03515 0.03799 0.03922 Eigenvalues --- 0.04594 0.04828 0.05034 0.05462 0.05543 Eigenvalues --- 0.05614 0.05717 0.07719 0.07735 0.08394 Eigenvalues --- 0.12230 0.15073 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16076 0.16120 0.16707 0.17611 Eigenvalues --- 0.19172 0.20338 0.21940 0.24721 0.26596 Eigenvalues --- 0.28451 0.29336 0.29772 0.31831 0.33815 Eigenvalues --- 0.33879 0.34037 0.34139 0.34165 0.34205 Eigenvalues --- 0.34237 0.34316 0.34400 0.34615 0.35981 Eigenvalues --- 0.36467 0.44400 0.52359 0.59356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.79049091D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77111 0.22889 Iteration 1 RMS(Cart)= 0.00615610 RMS(Int)= 0.00009629 Iteration 2 RMS(Cart)= 0.00009401 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00013 -0.00031 0.00078 0.00048 2.05606 R2 2.05790 0.00021 -0.00043 0.00114 0.00071 2.05861 R3 2.05839 0.00020 -0.00030 0.00088 0.00058 2.05897 R4 2.86673 0.00003 -0.00074 0.00109 0.00035 2.86708 R5 2.06614 0.00007 -0.00024 0.00054 0.00030 2.06645 R6 2.90117 -0.00008 -0.00083 0.00091 0.00008 2.90126 R7 2.68563 0.00049 0.00043 0.00009 0.00052 2.68615 R8 2.05740 0.00015 -0.00050 0.00114 0.00063 2.05803 R9 2.86374 -0.00010 -0.00074 0.00082 0.00007 2.86381 R10 2.75249 -0.00012 0.00025 -0.00062 -0.00037 2.75212 R11 2.06495 0.00012 -0.00035 0.00083 0.00047 2.06543 R12 2.05782 0.00016 -0.00024 0.00073 0.00049 2.05831 R13 2.87764 -0.00009 -0.00065 0.00075 0.00009 2.87774 R14 2.06098 0.00016 -0.00035 0.00089 0.00054 2.06152 R15 2.05851 0.00014 -0.00033 0.00082 0.00049 2.05900 R16 2.05771 0.00014 -0.00030 0.00079 0.00049 2.05820 R17 2.69715 0.00022 0.00124 -0.00135 -0.00011 2.69704 R18 1.81684 0.00077 -0.00060 0.00203 0.00144 1.81827 R19 2.45690 0.00088 0.00003 0.00113 0.00116 2.45807 A1 1.88354 -0.00014 0.00031 -0.00132 -0.00101 1.88253 A2 1.89106 0.00003 0.00015 -0.00008 0.00007 1.89113 A3 1.92943 0.00004 -0.00024 0.00025 0.00001 1.92944 A4 1.90649 0.00005 0.00014 0.00037 0.00051 1.90701 A5 1.93614 0.00013 -0.00031 0.00107 0.00076 1.93690 A6 1.91626 -0.00010 -0.00004 -0.00032 -0.00036 1.91590 A7 1.91938 -0.00004 -0.00048 0.00053 0.00006 1.91943 A8 1.98115 -0.00015 0.00013 -0.00104 -0.00092 1.98023 A9 1.96279 0.00013 0.00038 -0.00025 0.00013 1.96292 A10 1.88590 0.00008 -0.00039 0.00114 0.00074 1.88664 A11 1.76975 0.00002 0.00010 0.00058 0.00067 1.77042 A12 1.93174 -0.00002 0.00021 -0.00067 -0.00047 1.93127 A13 1.92811 0.00003 -0.00003 0.00042 0.00040 1.92850 A14 1.99039 -0.00012 -0.00002 -0.00088 -0.00089 1.98950 A15 1.86085 0.00004 0.00000 -0.00041 -0.00041 1.86044 A16 1.94894 0.00006 0.00020 0.00019 0.00039 1.94933 A17 1.85358 0.00006 -0.00035 0.00180 0.00145 1.85504 A18 1.87365 -0.00006 0.00017 -0.00101 -0.00084 1.87281 A19 1.89682 0.00006 -0.00018 0.00058 0.00040 1.89722 A20 1.87507 -0.00002 0.00013 -0.00062 -0.00049 1.87458 A21 1.97040 -0.00011 -0.00026 -0.00010 -0.00036 1.97004 A22 1.86139 0.00000 0.00028 -0.00009 0.00019 1.86158 A23 1.92900 0.00001 -0.00001 0.00010 0.00010 1.92909 A24 1.92712 0.00006 0.00006 0.00011 0.00018 1.92730 A25 1.93456 0.00003 -0.00010 0.00036 0.00026 1.93482 A26 1.94500 0.00001 -0.00021 0.00040 0.00019 1.94519 A27 1.93183 -0.00014 -0.00013 -0.00064 -0.00077 1.93106 A28 1.88350 0.00001 0.00012 0.00007 0.00019 1.88369 A29 1.88262 0.00005 0.00015 -0.00010 0.00005 1.88267 A30 1.88408 0.00006 0.00020 -0.00010 0.00010 1.88418 A31 1.89675 0.00092 0.00086 0.00040 0.00126 1.89801 A32 1.77229 0.00043 -0.00019 0.00138 0.00119 1.77348 A33 1.98037 -0.00091 -0.00035 -0.00264 -0.00299 1.97738 D1 -1.04074 0.00002 0.00051 0.00113 0.00164 -1.03910 D2 1.07422 0.00000 -0.00026 0.00227 0.00201 1.07623 D3 -2.99894 -0.00004 0.00046 0.00026 0.00071 -2.99823 D4 -3.12958 0.00009 0.00048 0.00193 0.00241 -3.12717 D5 -1.01462 0.00006 -0.00029 0.00307 0.00278 -1.01184 D6 1.19541 0.00002 0.00043 0.00105 0.00148 1.19689 D7 1.04470 0.00001 0.00052 0.00099 0.00151 1.04621 D8 -3.12353 -0.00001 -0.00024 0.00212 0.00188 -3.12165 D9 -0.91350 -0.00005 0.00047 0.00011 0.00058 -0.91292 D10 0.90325 0.00008 -0.00011 0.00303 0.00292 0.90618 D11 3.11513 0.00009 0.00013 0.00295 0.00307 3.11820 D12 -1.10348 -0.00002 0.00032 0.00092 0.00124 -1.10224 D13 3.03688 0.00000 -0.00091 0.00384 0.00293 3.03981 D14 -1.03443 0.00000 -0.00068 0.00376 0.00308 -1.03135 D15 1.03015 -0.00011 -0.00048 0.00172 0.00124 1.03139 D16 -1.32301 0.00005 -0.00090 0.00478 0.00388 -1.31914 D17 0.88886 0.00005 -0.00067 0.00470 0.00403 0.89289 D18 2.95344 -0.00006 -0.00047 0.00267 0.00219 2.95563 D19 -1.15471 0.00005 -0.00087 0.00245 0.00159 -1.15312 D20 3.07926 0.00003 -0.00054 0.00161 0.00108 3.08033 D21 1.08159 -0.00006 -0.00022 0.00029 0.00007 1.08166 D22 1.06015 -0.00001 0.00060 -0.00176 -0.00116 1.05899 D23 -0.94761 -0.00003 0.00030 -0.00162 -0.00132 -0.94893 D24 -3.07643 -0.00002 0.00029 -0.00127 -0.00098 -3.07742 D25 -3.02205 -0.00002 0.00072 -0.00173 -0.00101 -3.02306 D26 1.25338 -0.00004 0.00041 -0.00159 -0.00118 1.25220 D27 -0.87544 -0.00003 0.00040 -0.00124 -0.00084 -0.87628 D28 -0.99710 0.00005 0.00050 -0.00005 0.00045 -0.99666 D29 -3.00486 0.00003 0.00020 0.00008 0.00028 -3.00458 D30 1.14950 0.00004 0.00019 0.00044 0.00062 1.15012 D31 1.82078 0.00001 0.00239 -0.00975 -0.00736 1.81342 D32 -0.23571 -0.00007 0.00259 -0.01092 -0.00833 -0.24405 D33 -2.32273 -0.00014 0.00246 -0.01157 -0.00912 -2.33185 D34 1.04957 0.00000 -0.00005 -0.00011 -0.00016 1.04941 D35 -1.04847 -0.00004 0.00001 -0.00071 -0.00070 -1.04917 D36 3.13779 -0.00002 -0.00001 -0.00042 -0.00043 3.13736 D37 -3.10502 0.00001 -0.00047 0.00065 0.00018 -3.10484 D38 1.08013 -0.00003 -0.00041 0.00005 -0.00036 1.07977 D39 -1.01680 -0.00001 -0.00043 0.00034 -0.00009 -1.01689 D40 -1.04970 0.00005 -0.00009 0.00067 0.00058 -1.04912 D41 3.13545 0.00001 -0.00003 0.00008 0.00004 3.13549 D42 1.03852 0.00003 -0.00006 0.00037 0.00031 1.03884 D43 1.84178 0.00032 0.02129 0.01235 0.03364 1.87542 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.044177 0.001800 NO RMS Displacement 0.006151 0.001200 NO Predicted change in Energy=-1.132974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.149804 2.359517 -0.301154 2 6 0 -1.709665 1.454424 -0.074992 3 1 0 -1.829968 1.397358 1.006209 4 1 0 -2.690876 1.532186 -0.542239 5 6 0 -0.983734 0.232538 -0.605932 6 1 0 -0.858984 0.313549 -1.689285 7 6 0 0.402969 0.025664 0.019641 8 1 0 0.337302 0.042519 1.106593 9 6 0 1.125648 -1.209664 -0.478691 10 1 0 1.271035 -1.119099 -1.558162 11 1 0 0.462845 -2.059878 -0.323100 12 6 0 2.457974 -1.439178 0.222202 13 1 0 2.314905 -1.567372 1.296063 14 1 0 3.136899 -0.600307 0.072087 15 1 0 2.943206 -2.336345 -0.159756 16 8 0 -1.763349 -0.951284 -0.499710 17 8 0 -1.953078 -1.253127 0.882257 18 1 0 -2.880479 -1.027605 1.004218 19 8 0 1.206444 1.179830 -0.358913 20 8 0 1.365192 2.035500 0.607827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088019 0.000000 3 H 1.759992 1.089369 0.000000 4 H 1.765644 1.089560 1.776804 0.000000 5 C 2.155112 1.517194 2.161461 2.146503 0.000000 6 H 2.489471 2.152021 3.063191 2.481253 1.093516 7 C 2.821504 2.552162 2.800154 3.486716 1.535279 8 H 3.092203 2.753124 2.557875 3.756011 2.171172 9 C 4.236538 3.911437 4.211550 4.699748 2.558443 10 H 4.420554 4.208014 4.746027 4.874233 2.796006 11 H 4.704484 4.139043 4.356206 4.785071 2.725391 12 C 5.264983 5.082368 5.200677 5.993666 3.914818 13 H 5.475013 5.216148 5.104273 6.168018 4.211684 14 H 5.222614 5.266187 5.434428 6.236015 4.258281 15 H 6.230879 6.002193 6.171159 6.845050 4.713713 16 O 3.373019 2.443501 2.790761 2.651365 1.421449 17 O 3.885473 2.882083 2.656235 3.214265 2.315499 18 H 4.021420 2.948892 2.642730 2.996666 2.788940 19 O 2.635698 2.942737 3.336266 3.917507 2.399012 20 O 2.693778 3.202910 3.282526 4.245899 3.200209 6 7 8 9 10 6 H 0.000000 7 C 2.143788 0.000000 8 H 3.053112 1.089065 0.000000 9 C 2.779295 1.515465 2.168543 0.000000 10 H 2.570341 2.133889 3.053217 1.092976 0.000000 11 H 3.040863 2.114365 2.545557 1.089211 1.750319 12 C 4.210469 2.531766 2.734012 1.522833 2.163556 13 H 4.745918 2.796876 2.557060 2.166111 3.072005 14 H 4.461462 2.805168 3.053059 2.172510 2.531463 15 H 4.880374 3.473338 3.748782 2.162093 2.496675 16 O 1.957745 2.432505 2.824994 2.900604 3.218069 17 O 3.203802 2.816091 2.640998 3.366397 4.045802 18 H 3.624927 3.586056 3.392605 4.275655 4.879471 19 O 2.605057 1.456357 2.048558 2.393858 2.593732 20 O 3.631638 2.304621 2.297237 3.430596 3.827776 11 12 13 14 15 11 H 0.000000 12 C 2.159436 0.000000 13 H 2.508860 1.090908 0.000000 14 H 3.071983 1.089577 1.763237 0.000000 15 H 2.501061 1.089152 1.762240 1.762128 0.000000 16 O 2.493213 4.310309 4.498502 4.945964 4.917888 17 O 2.817875 4.464042 4.299496 5.195230 5.121792 18 H 3.742350 5.411102 5.231495 6.104121 6.081361 19 O 3.324143 2.960274 3.393338 2.661072 3.926766 20 O 4.295693 3.662822 3.788971 3.220783 4.710875 16 17 18 19 20 16 O 0.000000 17 O 1.427214 0.000000 18 H 1.874995 0.962189 0.000000 19 O 3.658024 4.176405 4.840851 0.000000 20 O 4.464894 4.679882 5.250282 1.300753 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 1 0 -1.160537 2.358671 -0.305334 2 6 0 -1.714214 1.451495 -0.072395 3 1 0 -1.831667 1.400233 1.009410 4 1 0 -2.696965 1.520312 -0.537805 5 6 0 -0.981894 0.230961 -0.597638 6 1 0 -0.860147 0.306182 -1.681749 7 6 0 0.407511 0.036522 0.025926 8 1 0 0.344244 0.059554 1.112908 9 6 0 1.136739 -1.197276 -0.466620 10 1 0 1.279071 -1.112349 -1.546956 11 1 0 0.479617 -2.050644 -0.304342 12 6 0 2.472083 -1.414236 0.232527 13 1 0 2.332290 -1.536809 1.307475 14 1 0 3.145409 -0.572077 0.075755 15 1 0 2.962025 -2.310661 -0.145136 16 8 0 -1.753856 -0.957029 -0.482437 17 8 0 -1.938514 -1.251669 0.901770 18 1 0 -2.867021 -1.031194 1.024535 19 8 0 1.202891 1.193356 -0.361477 20 8 0 1.358520 2.055840 0.599699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9336154 1.2843080 0.8884219 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 506.7342217350 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 = 506.7219782675 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000418 -0.000671 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862351553 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029277 -0.000018656 -0.000002771 2 6 -0.000007311 0.000003937 -0.000011046 3 1 0.000033496 -0.000015080 -0.000084654 4 1 0.000017834 -0.000024678 -0.000000088 5 6 -0.000038821 0.000122342 0.000133710 6 1 -0.000012632 0.000000201 0.000085497 7 6 -0.000005114 0.000111901 -0.000035005 8 1 0.000003147 -0.000024793 -0.000124392 9 6 0.000011351 -0.000008424 -0.000054095 10 1 0.000008403 0.000015563 0.000057656 11 1 0.000002097 -0.000001345 0.000016437 12 6 -0.000021690 0.000027413 0.000004311 13 1 -0.000006132 0.000000155 -0.000039054 14 1 -0.000041170 -0.000023464 -0.000007919 15 1 -0.000021646 0.000002947 -0.000002016 16 8 -0.000088523 -0.000110359 -0.000172722 17 8 -0.000036664 -0.000048812 0.000227550 18 1 0.000085946 0.000024502 -0.000090334 19 8 0.000104979 -0.000435386 -0.000248749 20 8 0.000041726 0.000402035 0.000347685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435386 RMS 0.000112797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528398 RMS 0.000077442 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-05 DEPred=-1.13D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 8.4853D-01 1.1557D-01 Trust test= 9.46D-01 RLast= 3.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00331 0.00411 0.00419 0.00564 Eigenvalues --- 0.00711 0.01221 0.03518 0.03777 0.03968 Eigenvalues --- 0.04641 0.04834 0.05144 0.05459 0.05545 Eigenvalues --- 0.05630 0.05719 0.07693 0.07732 0.08392 Eigenvalues --- 0.12229 0.15594 0.15975 0.16000 0.16000 Eigenvalues --- 0.16018 0.16051 0.16226 0.16941 0.17548 Eigenvalues --- 0.19085 0.20586 0.21953 0.25951 0.27415 Eigenvalues --- 0.29267 0.29347 0.29871 0.32110 0.33791 Eigenvalues --- 0.33861 0.34048 0.34130 0.34164 0.34194 Eigenvalues --- 0.34238 0.34354 0.34400 0.35723 0.36305 Eigenvalues --- 0.36868 0.44442 0.52187 0.58299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.04360953D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96740 0.03376 -0.00116 Iteration 1 RMS(Cart)= 0.00187016 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 -0.00003 -0.00001 0.00005 0.00003 2.05609 R2 2.05861 -0.00009 -0.00002 -0.00004 -0.00006 2.05854 R3 2.05897 -0.00002 -0.00002 0.00012 0.00010 2.05907 R4 2.86708 -0.00009 -0.00001 -0.00011 -0.00012 2.86696 R5 2.06645 -0.00009 -0.00001 -0.00015 -0.00016 2.06628 R6 2.90126 0.00003 0.00000 0.00022 0.00022 2.90148 R7 2.68615 0.00013 -0.00002 0.00043 0.00041 2.68656 R8 2.05803 -0.00012 -0.00002 -0.00016 -0.00018 2.05785 R9 2.86381 -0.00004 0.00000 -0.00002 -0.00002 2.86379 R10 2.75212 0.00003 0.00001 -0.00003 -0.00002 2.75210 R11 2.06543 -0.00005 -0.00001 -0.00002 -0.00003 2.06540 R12 2.05831 0.00000 -0.00001 0.00014 0.00012 2.05843 R13 2.87774 -0.00010 0.00000 -0.00024 -0.00024 2.87750 R14 2.06152 -0.00004 -0.00002 0.00005 0.00003 2.06155 R15 2.05900 -0.00004 -0.00001 0.00003 0.00001 2.05901 R16 2.05820 -0.00001 -0.00001 0.00011 0.00009 2.05829 R17 2.69704 0.00013 0.00000 0.00020 0.00020 2.69725 R18 1.81827 -0.00009 -0.00004 0.00022 0.00018 1.81845 R19 2.45807 0.00053 -0.00004 0.00109 0.00106 2.45912 A1 1.88253 0.00001 0.00003 -0.00017 -0.00014 1.88239 A2 1.89113 0.00000 0.00000 0.00004 0.00003 1.89117 A3 1.92944 0.00003 0.00000 0.00024 0.00024 1.92968 A4 1.90701 0.00003 -0.00002 0.00022 0.00021 1.90721 A5 1.93690 -0.00004 -0.00002 -0.00003 -0.00006 1.93684 A6 1.91590 -0.00003 0.00001 -0.00029 -0.00028 1.91562 A7 1.91943 -0.00005 0.00000 -0.00029 -0.00029 1.91914 A8 1.98023 0.00012 0.00003 0.00053 0.00056 1.98079 A9 1.96292 -0.00001 -0.00001 0.00012 0.00011 1.96303 A10 1.88664 -0.00002 -0.00002 0.00002 0.00000 1.88664 A11 1.77042 0.00002 -0.00002 -0.00012 -0.00015 1.77028 A12 1.93127 -0.00008 0.00001 -0.00034 -0.00033 1.93094 A13 1.92850 -0.00002 -0.00001 -0.00031 -0.00032 1.92819 A14 1.98950 -0.00013 0.00003 -0.00084 -0.00081 1.98868 A15 1.86044 0.00020 0.00001 0.00141 0.00143 1.86187 A16 1.94933 0.00006 -0.00001 -0.00014 -0.00015 1.94918 A17 1.85504 -0.00004 -0.00005 0.00037 0.00032 1.85536 A18 1.87281 -0.00006 0.00003 -0.00032 -0.00029 1.87252 A19 1.89722 -0.00001 -0.00001 0.00003 0.00002 1.89724 A20 1.87458 0.00000 0.00002 -0.00010 -0.00008 1.87449 A21 1.97004 0.00001 0.00001 -0.00006 -0.00005 1.96999 A22 1.86158 0.00001 -0.00001 0.00022 0.00021 1.86180 A23 1.92909 -0.00001 0.00000 -0.00006 -0.00006 1.92903 A24 1.92730 -0.00001 -0.00001 -0.00002 -0.00002 1.92727 A25 1.93482 -0.00001 -0.00001 0.00003 0.00002 1.93484 A26 1.94519 -0.00002 -0.00001 -0.00008 -0.00008 1.94511 A27 1.93106 -0.00002 0.00003 -0.00026 -0.00024 1.93082 A28 1.88369 0.00002 -0.00001 0.00016 0.00015 1.88384 A29 1.88267 0.00001 0.00000 0.00004 0.00004 1.88271 A30 1.88418 0.00002 0.00000 0.00013 0.00012 1.88430 A31 1.89801 -0.00007 -0.00005 0.00012 0.00007 1.89808 A32 1.77348 -0.00016 -0.00004 -0.00054 -0.00058 1.77290 A33 1.97738 0.00011 0.00010 -0.00014 -0.00004 1.97734 D1 -1.03910 0.00000 -0.00006 0.00188 0.00182 -1.03728 D2 1.07623 0.00002 -0.00006 0.00206 0.00200 1.07823 D3 -2.99823 0.00001 -0.00003 0.00214 0.00211 -2.99611 D4 -3.12717 -0.00001 -0.00008 0.00196 0.00188 -3.12530 D5 -1.01184 0.00001 -0.00009 0.00214 0.00205 -1.00979 D6 1.19689 0.00000 -0.00005 0.00221 0.00216 1.19905 D7 1.04621 0.00000 -0.00005 0.00189 0.00184 1.04804 D8 -3.12165 0.00002 -0.00006 0.00207 0.00201 -3.11963 D9 -0.91292 0.00001 -0.00002 0.00215 0.00212 -0.91079 D10 0.90618 0.00004 -0.00009 0.00090 0.00081 0.90698 D11 3.11820 0.00000 -0.00010 -0.00022 -0.00032 3.11788 D12 -1.10224 -0.00002 -0.00004 -0.00016 -0.00020 -1.10244 D13 3.03981 0.00004 -0.00009 0.00090 0.00081 3.04062 D14 -1.03135 0.00001 -0.00010 -0.00022 -0.00032 -1.03167 D15 1.03139 -0.00002 -0.00004 -0.00016 -0.00020 1.03119 D16 -1.31914 0.00001 -0.00012 0.00060 0.00047 -1.31866 D17 0.89289 -0.00002 -0.00013 -0.00052 -0.00065 0.89224 D18 2.95563 -0.00005 -0.00007 -0.00046 -0.00053 2.95510 D19 -1.15312 -0.00005 -0.00005 -0.00021 -0.00025 -1.15337 D20 3.08033 0.00000 -0.00003 0.00015 0.00012 3.08045 D21 1.08166 0.00005 0.00000 0.00032 0.00032 1.08198 D22 1.05899 0.00008 0.00003 0.00103 0.00106 1.06005 D23 -0.94893 0.00006 0.00004 0.00080 0.00085 -0.94809 D24 -3.07742 0.00007 0.00003 0.00094 0.00097 -3.07645 D25 -3.02306 0.00000 0.00003 -0.00020 -0.00017 -3.02322 D26 1.25220 -0.00001 0.00004 -0.00042 -0.00038 1.25182 D27 -0.87628 -0.00001 0.00003 -0.00029 -0.00026 -0.87654 D28 -0.99666 -0.00005 -0.00002 -0.00002 -0.00004 -0.99669 D29 -3.00458 -0.00006 -0.00001 -0.00024 -0.00025 -3.00483 D30 1.15012 -0.00006 -0.00002 -0.00011 -0.00013 1.14999 D31 1.81342 0.00000 0.00023 -0.00790 -0.00767 1.80575 D32 -0.24405 -0.00006 0.00026 -0.00842 -0.00816 -0.25221 D33 -2.33185 -0.00008 0.00028 -0.00829 -0.00800 -2.33985 D34 1.04941 0.00000 0.00001 -0.00011 -0.00011 1.04930 D35 -1.04917 0.00000 0.00002 -0.00028 -0.00026 -1.04943 D36 3.13736 0.00000 0.00001 -0.00021 -0.00020 3.13716 D37 -3.10484 0.00000 0.00000 -0.00016 -0.00016 -3.10500 D38 1.07977 -0.00001 0.00001 -0.00032 -0.00031 1.07946 D39 -1.01689 -0.00001 0.00001 -0.00025 -0.00025 -1.01714 D40 -1.04912 0.00000 -0.00002 0.00007 0.00005 -1.04906 D41 3.13549 0.00000 0.00000 -0.00010 -0.00010 3.13540 D42 1.03884 0.00000 -0.00001 -0.00003 -0.00004 1.03880 D43 1.87542 -0.00004 -0.00120 -0.00218 -0.00339 1.87204 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.009359 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-1.520684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.151643 2.360036 -0.302851 2 6 0 -1.709836 1.454294 -0.075084 3 1 0 -1.828562 1.398217 1.006308 4 1 0 -2.691758 1.529997 -0.541295 5 6 0 -0.983017 0.232843 -0.605632 6 1 0 -0.858314 0.313984 -1.688894 7 6 0 0.403847 0.026192 0.019943 8 1 0 0.337736 0.042161 1.106785 9 6 0 1.125643 -1.209421 -0.478931 10 1 0 1.271513 -1.118293 -1.558274 11 1 0 0.462037 -2.059193 -0.323892 12 6 0 2.457454 -1.440385 0.222192 13 1 0 2.313975 -1.568993 1.295967 14 1 0 3.137125 -0.602033 0.072521 15 1 0 2.941827 -2.337901 -0.160177 16 8 0 -1.761981 -0.951692 -0.499671 17 8 0 -1.951843 -1.253914 0.882305 18 1 0 -2.878718 -1.025877 1.004334 19 8 0 1.208759 1.179646 -0.357693 20 8 0 1.360240 2.039558 0.607201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088037 0.000000 3 H 1.759890 1.089335 0.000000 4 H 1.765722 1.089612 1.776949 0.000000 5 C 2.155240 1.517132 2.161341 2.146286 0.000000 6 H 2.488672 2.151692 3.062851 2.481368 1.093431 7 C 2.823221 2.552677 2.799825 3.487003 1.535396 8 H 3.094813 2.753813 2.557700 3.756016 2.170972 9 C 4.237695 3.911318 4.211061 4.699027 2.557856 10 H 4.421148 4.207909 4.745563 4.873931 2.795711 11 H 4.704678 4.138059 4.355452 4.782883 2.724149 12 C 5.267301 5.082701 5.200234 5.993369 3.914310 13 H 5.477590 5.216426 5.103807 6.167384 4.211039 14 H 5.225734 5.267191 5.434244 6.236842 4.258225 15 H 6.232773 6.002162 6.170565 6.844206 4.712913 16 O 3.373247 2.443719 2.791859 2.650471 1.421667 17 O 3.886586 2.882630 2.657889 3.213140 2.315821 18 H 4.019444 2.946639 2.641792 2.992727 2.787481 19 O 2.639664 2.945080 3.336704 3.920522 2.400374 20 O 2.690809 3.198970 3.277050 4.242332 3.197817 6 7 8 9 10 6 H 0.000000 7 C 2.143828 0.000000 8 H 3.052908 1.088968 0.000000 9 C 2.778644 1.515455 2.168352 0.000000 10 H 2.569950 2.133883 3.053053 1.092961 0.000000 11 H 3.039495 2.114341 2.545187 1.089276 1.750498 12 C 4.210033 2.531611 2.733799 1.522707 2.163390 13 H 4.745357 2.796684 2.556781 2.166030 3.071896 14 H 4.461525 2.805039 3.053076 2.172344 2.531112 15 H 4.879604 3.473142 3.748490 2.161849 2.496410 16 O 1.957754 2.432502 2.824404 2.899177 3.217217 17 O 3.203931 2.816312 2.640525 3.365392 4.045349 18 H 3.623636 3.584844 3.390690 4.274187 4.878516 19 O 2.606581 1.456349 2.048719 2.393585 2.593426 20 O 3.629275 2.305038 2.298846 3.433741 3.830036 11 12 13 14 15 11 H 0.000000 12 C 2.159356 0.000000 13 H 2.508767 1.090926 0.000000 14 H 3.071898 1.089582 1.763352 0.000000 15 H 2.500767 1.089200 1.762320 1.762251 0.000000 16 O 2.490726 4.308543 4.496531 4.944786 4.915551 17 O 2.816062 4.462334 4.297394 5.194064 5.119551 18 H 3.740664 5.409094 5.229157 6.102319 6.079164 19 O 3.323976 2.959742 3.392803 2.660462 3.926280 20 O 4.298076 3.669076 3.795477 3.228189 4.717248 16 17 18 19 20 16 O 0.000000 17 O 1.427321 0.000000 18 H 1.874736 0.962283 0.000000 19 O 3.658970 4.177226 4.840137 0.000000 20 O 4.463295 4.678945 5.246272 1.301312 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 1 0 -1.163940 2.358122 -0.307628 2 6 0 -1.715383 1.449987 -0.073050 3 1 0 -1.831411 1.399797 1.008924 4 1 0 -2.698797 1.516035 -0.537581 5 6 0 -0.981288 0.230305 -0.597617 6 1 0 -0.859460 0.305587 -1.681628 7 6 0 0.408301 0.037090 0.026204 8 1 0 0.344401 0.059340 1.113068 9 6 0 1.137539 -1.196591 -0.466590 10 1 0 1.280473 -1.111153 -1.546791 11 1 0 0.480144 -2.049936 -0.304856 12 6 0 2.472405 -1.414029 0.233046 13 1 0 2.332108 -1.536964 1.307905 14 1 0 3.145955 -0.571959 0.076715 15 1 0 2.962141 -2.310540 -0.144820 16 8 0 -1.751833 -0.958887 -0.482638 17 8 0 -1.936655 -1.253838 0.901591 18 1 0 -2.864819 -1.031437 1.024225 19 8 0 1.204428 1.193697 -0.360308 20 8 0 1.352030 2.060595 0.598918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9312545 1.2855016 0.8884107 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 506.7153050913 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 = 506.7030608055 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 0.000144 -0.000498 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862353609 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015677 -0.000043773 -0.000008034 2 6 -0.000032761 -0.000016871 0.000011125 3 1 0.000004728 -0.000003448 -0.000059647 4 1 0.000040569 -0.000009312 0.000020183 5 6 0.000009460 0.000103810 0.000089040 6 1 0.000003808 -0.000010968 0.000025325 7 6 -0.000053567 0.000059426 -0.000064351 8 1 0.000019356 0.000002562 -0.000054037 9 6 -0.000001025 -0.000010205 -0.000025176 10 1 -0.000003876 0.000005397 0.000045533 11 1 0.000043875 0.000043908 -0.000010186 12 6 0.000036126 -0.000021268 -0.000001268 13 1 0.000002308 0.000002498 -0.000049765 14 1 -0.000032736 -0.000038005 0.000003575 15 1 -0.000010644 0.000032395 0.000024738 16 8 -0.000014105 0.000004880 -0.000106878 17 8 -0.000170632 0.000036236 0.000129359 18 1 0.000168948 -0.000031175 -0.000028265 19 8 0.000048298 -0.000132616 0.000074761 20 8 -0.000042451 0.000026529 -0.000016031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170632 RMS 0.000054100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174180 RMS 0.000034520 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.06D-06 DEPred=-1.52D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 8.4853D-01 4.7340D-02 Trust test= 1.35D+00 RLast= 1.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00311 0.00331 0.00416 0.00454 Eigenvalues --- 0.00707 0.01225 0.03524 0.03846 0.04086 Eigenvalues --- 0.04652 0.04844 0.05158 0.05469 0.05546 Eigenvalues --- 0.05632 0.05721 0.07699 0.07733 0.08390 Eigenvalues --- 0.12243 0.15486 0.15886 0.16000 0.16002 Eigenvalues --- 0.16021 0.16099 0.16191 0.16647 0.17784 Eigenvalues --- 0.20039 0.20443 0.22076 0.25510 0.27403 Eigenvalues --- 0.29220 0.29378 0.29798 0.32150 0.33826 Eigenvalues --- 0.33940 0.34050 0.34155 0.34162 0.34231 Eigenvalues --- 0.34324 0.34344 0.34489 0.35625 0.36354 Eigenvalues --- 0.36705 0.44949 0.54473 0.65916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.18481964D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65342 -0.57123 -0.05819 -0.02400 Iteration 1 RMS(Cart)= 0.00585694 RMS(Int)= 0.00003400 Iteration 2 RMS(Cart)= 0.00003550 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05609 -0.00004 0.00009 -0.00013 -0.00004 2.05605 R2 2.05854 -0.00006 0.00006 -0.00018 -0.00011 2.05843 R3 2.05907 -0.00005 0.00014 -0.00010 0.00004 2.05911 R4 2.86696 -0.00007 0.00003 -0.00025 -0.00023 2.86674 R5 2.06628 -0.00003 -0.00006 -0.00011 -0.00016 2.06612 R6 2.90148 -0.00002 0.00024 0.00009 0.00032 2.90180 R7 2.68656 0.00000 0.00027 0.00011 0.00038 2.68694 R8 2.05785 -0.00005 -0.00001 -0.00018 -0.00020 2.05765 R9 2.86379 0.00001 0.00007 0.00012 0.00019 2.86399 R10 2.75210 -0.00010 -0.00007 -0.00060 -0.00067 2.75143 R11 2.06540 -0.00005 0.00006 -0.00014 -0.00009 2.06531 R12 2.05843 -0.00006 0.00015 -0.00021 -0.00006 2.05837 R13 2.87750 -0.00001 -0.00008 -0.00003 -0.00011 2.87739 R14 2.06155 -0.00005 0.00010 -0.00014 -0.00004 2.06151 R15 2.05901 -0.00005 0.00008 -0.00015 -0.00007 2.05894 R16 2.05829 -0.00004 0.00013 -0.00010 0.00003 2.05832 R17 2.69725 0.00010 -0.00001 0.00011 0.00011 2.69735 R18 1.81845 -0.00017 0.00030 -0.00029 0.00000 1.81845 R19 2.45912 0.00000 0.00078 0.00024 0.00102 2.46014 A1 1.88239 0.00002 -0.00021 -0.00003 -0.00023 1.88216 A2 1.89117 0.00001 0.00001 0.00001 0.00002 1.89119 A3 1.92968 -0.00002 0.00018 -0.00009 0.00009 1.92977 A4 1.90721 0.00000 0.00016 0.00012 0.00028 1.90750 A5 1.93684 0.00000 0.00006 0.00015 0.00020 1.93704 A6 1.91562 -0.00001 -0.00021 -0.00016 -0.00036 1.91526 A7 1.91914 -0.00001 -0.00014 -0.00011 -0.00025 1.91889 A8 1.98079 0.00007 0.00028 0.00057 0.00085 1.98164 A9 1.96303 -0.00005 0.00004 -0.00038 -0.00034 1.96269 A10 1.88664 -0.00003 0.00010 -0.00013 -0.00003 1.88661 A11 1.77028 0.00002 -0.00005 0.00012 0.00007 1.77035 A12 1.93094 -0.00001 -0.00028 -0.00011 -0.00039 1.93055 A13 1.92819 -0.00003 -0.00017 -0.00024 -0.00042 1.92777 A14 1.98868 0.00002 -0.00060 0.00003 -0.00057 1.98811 A15 1.86187 0.00005 0.00090 0.00091 0.00181 1.86367 A16 1.94918 0.00002 -0.00009 0.00010 0.00001 1.94919 A17 1.85536 -0.00001 0.00037 -0.00015 0.00021 1.85557 A18 1.87252 -0.00006 -0.00028 -0.00063 -0.00091 1.87161 A19 1.89724 -0.00002 0.00007 -0.00012 -0.00006 1.89718 A20 1.87449 0.00000 -0.00011 0.00005 -0.00006 1.87443 A21 1.96999 0.00003 -0.00003 0.00022 0.00019 1.97018 A22 1.86180 0.00001 0.00013 0.00004 0.00016 1.86196 A23 1.92903 -0.00001 -0.00003 -0.00010 -0.00013 1.92890 A24 1.92727 -0.00001 -0.00001 -0.00008 -0.00009 1.92718 A25 1.93484 -0.00001 0.00005 -0.00008 -0.00003 1.93481 A26 1.94511 -0.00001 -0.00002 -0.00003 -0.00005 1.94506 A27 1.93082 0.00002 -0.00020 0.00015 -0.00006 1.93077 A28 1.88384 0.00001 0.00010 0.00004 0.00014 1.88398 A29 1.88271 -0.00001 0.00002 -0.00008 -0.00007 1.88264 A30 1.88430 0.00000 0.00007 0.00000 0.00007 1.88437 A31 1.89808 -0.00007 0.00006 0.00002 0.00008 1.89816 A32 1.77290 -0.00002 -0.00026 0.00030 0.00004 1.77294 A33 1.97734 0.00000 -0.00024 -0.00013 -0.00037 1.97697 D1 -1.03728 0.00000 0.00127 0.00157 0.00284 -1.03444 D2 1.07823 0.00001 0.00150 0.00170 0.00320 1.08143 D3 -2.99611 0.00001 0.00139 0.00170 0.00309 -2.99303 D4 -3.12530 -0.00001 0.00137 0.00156 0.00294 -3.12236 D5 -1.00979 0.00000 0.00160 0.00170 0.00330 -1.00649 D6 1.19905 0.00000 0.00149 0.00170 0.00319 1.20224 D7 1.04804 0.00000 0.00127 0.00142 0.00269 1.05073 D8 -3.11963 0.00000 0.00150 0.00156 0.00305 -3.11658 D9 -0.91079 0.00001 0.00139 0.00155 0.00294 -0.90785 D10 0.90698 -0.00001 0.00078 0.00589 0.00667 0.91365 D11 3.11788 0.00001 0.00003 0.00585 0.00588 3.12376 D12 -1.10244 -0.00001 -0.00006 0.00569 0.00563 -1.09682 D13 3.04062 0.00001 0.00086 0.00603 0.00689 3.04751 D14 -1.03167 0.00003 0.00012 0.00598 0.00610 -1.02556 D15 1.03119 0.00000 0.00002 0.00583 0.00585 1.03704 D16 -1.31866 0.00001 0.00072 0.00604 0.00677 -1.31189 D17 0.89224 0.00003 -0.00002 0.00600 0.00598 0.89822 D18 2.95510 0.00001 -0.00012 0.00585 0.00573 2.96083 D19 -1.15337 -0.00002 0.00006 0.00087 0.00093 -1.15245 D20 3.08045 0.00001 0.00022 0.00111 0.00133 3.08178 D21 1.08198 0.00003 0.00024 0.00124 0.00148 1.08346 D22 1.06005 0.00002 0.00054 0.00055 0.00109 1.06114 D23 -0.94809 0.00002 0.00041 0.00055 0.00096 -0.94713 D24 -3.07645 0.00002 0.00052 0.00048 0.00100 -3.07545 D25 -3.02322 0.00001 -0.00027 0.00033 0.00006 -3.02316 D26 1.25182 0.00001 -0.00039 0.00032 -0.00007 1.25175 D27 -0.87654 0.00001 -0.00028 0.00026 -0.00003 -0.87657 D28 -0.99669 -0.00002 -0.00004 -0.00018 -0.00022 -0.99691 D29 -3.00483 -0.00002 -0.00016 -0.00018 -0.00035 -3.00518 D30 1.14999 -0.00002 -0.00005 -0.00025 -0.00031 1.14969 D31 1.80575 -0.00005 -0.00587 -0.01237 -0.01824 1.78751 D32 -0.25221 -0.00004 -0.00629 -0.01246 -0.01875 -0.27095 D33 -2.33985 -0.00003 -0.00623 -0.01217 -0.01841 -2.35826 D34 1.04930 0.00000 -0.00008 -0.00010 -0.00018 1.04912 D35 -1.04943 0.00001 -0.00023 -0.00008 -0.00031 -1.04973 D36 3.13716 0.00000 -0.00016 -0.00016 -0.00032 3.13684 D37 -3.10500 0.00000 -0.00004 -0.00018 -0.00022 -3.10522 D38 1.07946 0.00000 -0.00019 -0.00016 -0.00035 1.07911 D39 -1.01714 0.00000 -0.00012 -0.00024 -0.00036 -1.01750 D40 -1.04906 -0.00001 0.00009 -0.00025 -0.00016 -1.04923 D41 3.13540 0.00000 -0.00006 -0.00023 -0.00029 3.13511 D42 1.03880 -0.00001 0.00001 -0.00031 -0.00030 1.03849 D43 1.87204 -0.00001 -0.00168 -0.00199 -0.00367 1.86836 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.033586 0.001800 NO RMS Displacement 0.005847 0.001200 NO Predicted change in Energy=-1.650846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.151364 2.359597 -0.310215 2 6 0 -1.708479 1.454465 -0.077541 3 1 0 -1.824851 1.403050 1.004279 4 1 0 -2.691335 1.527453 -0.542266 5 6 0 -0.982185 0.231320 -0.604552 6 1 0 -0.857447 0.309624 -1.687931 7 6 0 0.404623 0.024429 0.021488 8 1 0 0.337129 0.036276 1.108193 9 6 0 1.127670 -1.209045 -0.481160 10 1 0 1.274885 -1.113702 -1.559910 11 1 0 0.464260 -2.059642 -0.330082 12 6 0 2.458709 -1.442246 0.220566 13 1 0 2.314037 -1.574840 1.293675 14 1 0 3.138314 -0.603232 0.074614 15 1 0 2.943631 -2.338324 -0.164511 16 8 0 -1.762274 -0.952433 -0.495481 17 8 0 -1.953877 -1.250046 0.887314 18 1 0 -2.879794 -1.017686 1.008456 19 8 0 1.210362 1.178565 -0.350909 20 8 0 1.342466 2.045647 0.611137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088016 0.000000 3 H 1.759676 1.089275 0.000000 4 H 1.765735 1.089634 1.777096 0.000000 5 C 2.155185 1.517013 2.161336 2.145935 0.000000 6 H 2.487344 2.151342 3.062588 2.481693 1.093344 7 C 2.825621 2.553431 2.799469 3.487385 1.535567 8 H 3.102469 2.757125 2.559888 3.757555 2.170744 9 C 4.237739 3.911641 4.212713 4.698612 2.557609 10 H 4.417265 4.206348 4.745257 4.872597 2.795739 11 H 4.705349 4.139266 4.360136 4.782264 2.723241 12 C 5.269570 5.083823 5.201807 5.993661 3.914255 13 H 5.482816 5.218961 5.107051 6.168359 4.210767 14 H 5.227599 5.267701 5.433457 6.237400 4.258668 15 H 6.233833 6.002911 6.172712 6.843959 4.712614 16 O 3.372993 2.443507 2.793115 2.648618 1.421868 17 O 3.886853 2.881934 2.658806 3.209680 2.316095 18 H 4.016517 2.943281 2.640622 2.986300 2.786169 19 O 2.640880 2.944569 3.331583 3.921935 2.401847 20 O 2.677060 3.183087 3.255670 4.227341 3.189621 6 7 8 9 10 6 H 0.000000 7 C 2.143892 0.000000 8 H 3.052875 1.088863 0.000000 9 C 2.775490 1.515556 2.168370 0.000000 10 H 2.566922 2.133898 3.052968 1.092915 0.000000 11 H 3.033824 2.114358 2.545127 1.089244 1.750541 12 C 4.208123 2.531805 2.734047 1.522651 2.163209 13 H 4.743363 2.796781 2.557003 2.165943 3.071715 14 H 4.461612 2.805325 3.053505 2.172230 2.530734 15 H 4.876539 3.473292 3.748647 2.161770 2.496307 16 O 1.957917 2.432480 2.820782 2.901350 3.222321 17 O 3.204156 2.817173 2.636688 3.371992 4.053689 18 H 3.622450 3.584342 3.386648 4.279644 4.885395 19 O 2.611230 1.455997 2.048497 2.392590 2.592361 20 O 3.624791 2.304898 2.301160 3.439807 3.833993 11 12 13 14 15 11 H 0.000000 12 C 2.159216 0.000000 13 H 2.508643 1.090905 0.000000 14 H 3.071721 1.089545 1.763395 0.000000 15 H 2.500471 1.089215 1.762272 1.762278 0.000000 16 O 2.492133 4.309215 4.494973 4.945980 4.916887 17 O 2.825753 4.466811 4.299501 5.197043 5.126038 18 H 3.749674 5.413007 5.231411 6.104217 6.085411 19 O 3.323114 2.958649 3.391754 2.659487 3.925235 20 O 4.302387 3.682925 3.810214 3.244917 4.731232 16 17 18 19 20 16 O 0.000000 17 O 1.427377 0.000000 18 H 1.874816 0.962284 0.000000 19 O 3.660413 4.176572 4.837435 0.000000 20 O 4.455614 4.669448 5.231573 1.301851 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 1 0 -1.172554 2.351531 -0.320868 2 6 0 -1.719087 1.441892 -0.080796 3 1 0 -1.833712 1.397255 1.001511 4 1 0 -2.703205 1.500223 -0.544920 5 6 0 -0.979489 0.223171 -0.599490 6 1 0 -0.856807 0.294778 -1.683567 7 6 0 0.410250 0.036750 0.026481 8 1 0 0.343786 0.055962 1.113144 9 6 0 1.146745 -1.192153 -0.467771 10 1 0 1.291714 -1.103219 -1.547372 11 1 0 0.493216 -2.049082 -0.309577 12 6 0 2.481099 -1.404950 0.234144 13 1 0 2.339090 -1.531145 1.308379 14 1 0 3.150959 -0.559381 0.081144 15 1 0 2.975772 -2.298315 -0.144786 16 8 0 -1.745945 -0.968523 -0.480678 17 8 0 -1.932674 -1.257937 0.904521 18 1 0 -2.861045 -1.035217 1.024991 19 8 0 1.202410 1.197151 -0.355459 20 8 0 1.325669 2.072854 0.599930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9272976 1.2873455 0.8887486 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 506.7227670068 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 = 506.7105251411 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000659 0.000649 -0.002584 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862354832 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000044810 -0.000042627 -0.000009851 2 6 -0.000024680 0.000035689 0.000022977 3 1 -0.000016282 0.000000013 -0.000034290 4 1 0.000043135 -0.000011174 0.000023814 5 6 0.000027002 0.000074015 0.000094120 6 1 -0.000002793 -0.000027773 -0.000038754 7 6 -0.000089264 -0.000048341 -0.000085528 8 1 -0.000004762 -0.000004831 0.000024834 9 6 -0.000033741 0.000048725 0.000012900 10 1 -0.000007307 0.000004614 0.000012179 11 1 0.000006207 0.000035192 -0.000020331 12 6 0.000047008 -0.000054115 0.000003275 13 1 0.000005753 0.000004136 -0.000032674 14 1 -0.000018433 -0.000028667 0.000006138 15 1 -0.000006357 0.000041517 0.000029498 16 8 0.000075930 0.000026325 -0.000037891 17 8 -0.000151124 0.000042045 0.000062113 18 1 0.000155680 -0.000038487 -0.000025320 19 8 0.000084840 0.000250822 0.000337840 20 8 -0.000046002 -0.000307077 -0.000345050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345050 RMS 0.000093460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463725 RMS 0.000059355 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.22D-06 DEPred=-1.65D-06 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 8.4853D-01 1.1542D-01 Trust test= 7.41D-01 RLast= 3.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00286 0.00331 0.00426 0.00473 Eigenvalues --- 0.00701 0.01226 0.03523 0.03867 0.04128 Eigenvalues --- 0.04685 0.04860 0.05149 0.05466 0.05547 Eigenvalues --- 0.05671 0.05725 0.07683 0.07775 0.08406 Eigenvalues --- 0.12237 0.15033 0.15883 0.16000 0.16001 Eigenvalues --- 0.16009 0.16115 0.16186 0.16541 0.17841 Eigenvalues --- 0.19826 0.20567 0.22188 0.26055 0.27645 Eigenvalues --- 0.29216 0.29452 0.29897 0.32627 0.33822 Eigenvalues --- 0.33979 0.34028 0.34163 0.34183 0.34236 Eigenvalues --- 0.34285 0.34352 0.34492 0.34806 0.36333 Eigenvalues --- 0.37300 0.44655 0.53250 0.72626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.75673140D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92490 0.27968 -0.22073 0.00798 0.00818 Iteration 1 RMS(Cart)= 0.00188669 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 -0.00006 -0.00001 -0.00013 -0.00014 2.05591 R2 2.05843 -0.00003 -0.00003 -0.00005 -0.00008 2.05835 R3 2.05911 -0.00005 0.00000 -0.00009 -0.00009 2.05902 R4 2.86674 0.00000 -0.00004 0.00002 -0.00002 2.86672 R5 2.06612 0.00004 -0.00003 0.00008 0.00005 2.06617 R6 2.90180 -0.00007 -0.00001 -0.00009 -0.00010 2.90170 R7 2.68694 -0.00007 0.00006 -0.00012 -0.00006 2.68688 R8 2.05765 0.00003 -0.00005 0.00008 0.00003 2.05769 R9 2.86399 -0.00005 -0.00005 -0.00006 -0.00010 2.86388 R10 2.75143 -0.00002 0.00006 -0.00035 -0.00028 2.75115 R11 2.06531 -0.00001 -0.00002 -0.00002 -0.00004 2.06527 R12 2.05837 -0.00003 0.00001 -0.00010 -0.00008 2.05829 R13 2.87739 0.00004 -0.00007 0.00013 0.00006 2.87746 R14 2.06151 -0.00003 -0.00001 -0.00006 -0.00007 2.06144 R15 2.05894 -0.00003 -0.00001 -0.00007 -0.00008 2.05886 R16 2.05832 -0.00005 0.00000 -0.00010 -0.00010 2.05822 R17 2.69735 0.00003 0.00008 -0.00014 -0.00006 2.69729 R18 1.81845 -0.00016 -0.00001 -0.00020 -0.00021 1.81824 R19 2.46014 -0.00046 0.00012 -0.00050 -0.00038 2.45976 A1 1.88216 0.00001 0.00002 0.00003 0.00005 1.88221 A2 1.89119 0.00000 0.00001 -0.00010 -0.00009 1.89109 A3 1.92977 0.00001 0.00003 0.00011 0.00015 1.92992 A4 1.90750 -0.00001 0.00002 -0.00004 -0.00002 1.90748 A5 1.93704 0.00002 -0.00005 0.00025 0.00020 1.93724 A6 1.91526 -0.00002 -0.00003 -0.00026 -0.00028 1.91498 A7 1.91889 -0.00002 -0.00006 0.00022 0.00016 1.91905 A8 1.98164 0.00013 0.00007 0.00070 0.00077 1.98241 A9 1.96269 -0.00001 0.00006 -0.00024 -0.00018 1.96251 A10 1.88661 -0.00002 -0.00002 0.00014 0.00011 1.88672 A11 1.77035 0.00002 -0.00004 -0.00014 -0.00018 1.77016 A12 1.93055 -0.00011 -0.00002 -0.00074 -0.00076 1.92979 A13 1.92777 -0.00001 -0.00004 -0.00014 -0.00019 1.92758 A14 1.98811 -0.00003 -0.00011 -0.00030 -0.00041 1.98770 A15 1.86367 0.00007 0.00016 0.00077 0.00093 1.86460 A16 1.94919 0.00002 -0.00003 -0.00002 -0.00005 1.94914 A17 1.85557 0.00000 0.00001 0.00032 0.00033 1.85590 A18 1.87161 -0.00005 0.00003 -0.00055 -0.00052 1.87109 A19 1.89718 -0.00002 0.00000 -0.00006 -0.00007 1.89712 A20 1.87443 -0.00002 0.00000 -0.00016 -0.00016 1.87427 A21 1.97018 0.00003 -0.00003 0.00021 0.00018 1.97036 A22 1.86196 0.00000 0.00004 -0.00007 -0.00004 1.86192 A23 1.92890 0.00000 0.00000 0.00005 0.00005 1.92895 A24 1.92718 0.00000 0.00000 0.00001 0.00001 1.92719 A25 1.93481 0.00000 0.00000 -0.00003 -0.00003 1.93478 A26 1.94506 0.00000 -0.00002 0.00000 -0.00002 1.94504 A27 1.93077 0.00003 -0.00004 0.00018 0.00014 1.93091 A28 1.88398 0.00000 0.00002 -0.00003 -0.00001 1.88397 A29 1.88264 -0.00001 0.00002 -0.00007 -0.00006 1.88259 A30 1.88437 -0.00001 0.00003 -0.00005 -0.00003 1.88434 A31 1.89816 -0.00003 0.00002 0.00001 0.00003 1.89818 A32 1.77294 -0.00001 -0.00015 0.00023 0.00008 1.77303 A33 1.97697 0.00001 0.00006 -0.00018 -0.00012 1.97685 D1 -1.03444 0.00000 0.00015 0.00129 0.00144 -1.03300 D2 1.08143 0.00005 0.00013 0.00210 0.00223 1.08366 D3 -2.99303 0.00000 0.00020 0.00147 0.00167 -2.99136 D4 -3.12236 -0.00002 0.00014 0.00101 0.00115 -3.12121 D5 -1.00649 0.00002 0.00012 0.00183 0.00194 -1.00455 D6 1.20224 -0.00003 0.00019 0.00119 0.00138 1.20362 D7 1.05073 -0.00001 0.00017 0.00107 0.00124 1.05197 D8 -3.11658 0.00004 0.00014 0.00188 0.00203 -3.11456 D9 -0.90785 -0.00001 0.00022 0.00124 0.00147 -0.90639 D10 0.91365 0.00000 -0.00039 0.00041 0.00002 0.91367 D11 3.12376 -0.00001 -0.00055 0.00003 -0.00052 3.12324 D12 -1.09682 -0.00004 -0.00047 -0.00031 -0.00079 -1.09760 D13 3.04751 0.00004 -0.00043 0.00125 0.00082 3.04832 D14 -1.02556 0.00003 -0.00060 0.00087 0.00027 -1.02530 D15 1.03704 0.00000 -0.00052 0.00052 0.00001 1.03705 D16 -1.31189 -0.00001 -0.00051 0.00080 0.00029 -1.31160 D17 0.89822 -0.00001 -0.00067 0.00041 -0.00026 0.89796 D18 2.96083 -0.00004 -0.00059 0.00007 -0.00052 2.96031 D19 -1.15245 -0.00003 -0.00018 0.00046 0.00029 -1.15216 D20 3.08178 -0.00001 -0.00011 0.00039 0.00028 3.08207 D21 1.08346 0.00004 -0.00005 0.00060 0.00055 1.08401 D22 1.06114 0.00002 0.00018 0.00168 0.00186 1.06299 D23 -0.94713 0.00003 0.00013 0.00188 0.00201 -0.94512 D24 -3.07545 0.00003 0.00015 0.00185 0.00200 -3.07345 D25 -3.02316 0.00000 0.00000 0.00122 0.00123 -3.02194 D26 1.25175 0.00001 -0.00004 0.00142 0.00138 1.25314 D27 -0.87657 0.00001 -0.00002 0.00139 0.00137 -0.87520 D28 -0.99691 -0.00002 0.00002 0.00127 0.00129 -0.99562 D29 -3.00518 0.00000 -0.00002 0.00147 0.00144 -3.00373 D30 1.14969 -0.00001 -0.00001 0.00144 0.00143 1.15112 D31 1.78751 0.00001 0.00000 -0.00518 -0.00518 1.78234 D32 -0.27095 -0.00001 -0.00003 -0.00555 -0.00558 -0.27654 D33 -2.35826 -0.00001 -0.00002 -0.00541 -0.00543 -2.36369 D34 1.04912 0.00000 -0.00001 -0.00018 -0.00019 1.04893 D35 -1.04973 0.00000 -0.00002 -0.00012 -0.00014 -1.04987 D36 3.13684 0.00000 -0.00001 -0.00018 -0.00019 3.13665 D37 -3.10522 0.00000 -0.00004 -0.00007 -0.00011 -3.10533 D38 1.07911 0.00000 -0.00005 -0.00001 -0.00006 1.07905 D39 -1.01750 0.00000 -0.00004 -0.00007 -0.00011 -1.01761 D40 -1.04923 0.00000 0.00001 -0.00013 -0.00012 -1.04934 D41 3.13511 0.00000 0.00000 -0.00007 -0.00007 3.13504 D42 1.03849 0.00000 0.00001 -0.00012 -0.00012 1.03838 D43 1.86836 0.00000 -0.00020 0.00059 0.00039 1.86875 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005620 0.001800 NO RMS Displacement 0.001887 0.001200 NO Predicted change in Energy=-5.262952D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.153815 2.360293 -0.311729 2 6 0 -1.708977 1.454471 -0.077422 3 1 0 -1.823959 1.403961 1.004544 4 1 0 -2.692477 1.525300 -0.541003 5 6 0 -0.981543 0.231989 -0.604372 6 1 0 -0.857210 0.309986 -1.687845 7 6 0 0.405374 0.025209 0.021335 8 1 0 0.337848 0.036583 1.108060 9 6 0 1.127860 -1.208340 -0.481773 10 1 0 1.276261 -1.111979 -1.560248 11 1 0 0.463402 -2.058353 -0.332336 12 6 0 2.457933 -1.443738 0.221121 13 1 0 2.311964 -1.577224 1.293904 14 1 0 3.138572 -0.605348 0.076745 15 1 0 2.942344 -2.339913 -0.164225 16 8 0 -1.760583 -0.952379 -0.494864 17 8 0 -1.951969 -1.249653 0.887998 18 1 0 -2.878078 -1.018445 1.009001 19 8 0 1.212043 1.178561 -0.350891 20 8 0 1.339492 2.048245 0.609162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087942 0.000000 3 H 1.759614 1.089230 0.000000 4 H 1.765576 1.089586 1.777009 0.000000 5 C 2.155225 1.517004 2.161434 2.145686 0.000000 6 H 2.487052 2.151468 3.062735 2.482023 1.093368 7 C 2.827476 2.554020 2.799569 3.487575 1.535514 8 H 3.104914 2.757765 2.560049 3.757467 2.170576 9 C 4.239115 3.911739 4.212659 4.698007 2.557177 10 H 4.418228 4.206790 4.745470 4.872883 2.796002 11 H 4.705343 4.138133 4.359690 4.779716 2.721679 12 C 5.272504 5.084474 5.201706 5.993559 3.914012 13 H 5.485774 5.219164 5.106570 6.167412 4.209975 14 H 5.231684 5.269283 5.433678 6.238782 4.259154 15 H 6.236362 6.003305 6.172541 6.843468 4.712250 16 O 3.372759 2.443328 2.793669 2.647537 1.421838 17 O 3.886915 2.881556 2.659255 3.207922 2.316065 18 H 4.016626 2.943200 2.641825 2.984561 2.786288 19 O 2.644864 2.946738 3.332465 3.924493 2.402514 20 O 2.676191 3.180743 3.252515 4.225296 3.187265 6 7 8 9 10 6 H 0.000000 7 C 2.143947 0.000000 8 H 3.052867 1.088881 0.000000 9 C 2.774964 1.515502 2.168299 0.000000 10 H 2.567093 2.133786 3.052815 1.092894 0.000000 11 H 3.031576 2.114162 2.545440 1.089200 1.750466 12 C 4.208310 2.531940 2.733637 1.522684 2.163259 13 H 4.743000 2.796839 2.556569 2.165919 3.071696 14 H 4.462946 2.805538 3.052825 2.172212 2.530735 15 H 4.876474 3.473392 3.748312 2.161862 2.496505 16 O 1.957767 2.431771 2.819721 2.899791 3.222256 17 O 3.204050 2.816637 2.635543 3.370953 4.053928 18 H 3.622376 3.584097 3.386012 4.278551 4.885521 19 O 2.612217 1.455847 2.048627 2.391969 2.590992 20 O 3.622608 2.304516 2.301950 3.440969 3.833712 11 12 13 14 15 11 H 0.000000 12 C 2.159217 0.000000 13 H 2.508650 1.090866 0.000000 14 H 3.071661 1.089501 1.763321 0.000000 15 H 2.500538 1.089163 1.762161 1.762183 0.000000 16 O 2.489117 4.306965 4.491744 4.944581 4.914478 17 O 2.824399 4.464261 4.295717 5.194888 5.123489 18 H 3.747810 5.410604 5.227804 6.102444 6.082766 19 O 3.322412 2.959036 3.392570 2.660210 3.925360 20 O 4.303266 3.687198 3.815573 3.249878 4.735313 16 17 18 19 20 16 O 0.000000 17 O 1.427343 0.000000 18 H 1.874772 0.962173 0.000000 19 O 3.660347 4.176367 4.837895 0.000000 20 O 4.453435 4.667718 5.229948 1.301650 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 1 0 -1.177569 2.350773 -0.321717 2 6 0 -1.721278 1.439821 -0.080544 3 1 0 -1.834803 1.395547 1.001849 4 1 0 -2.705933 1.495173 -0.543781 5 6 0 -0.979142 0.222749 -0.599459 6 1 0 -0.856609 0.294613 -1.683560 7 6 0 0.410707 0.037608 0.026518 8 1 0 0.343871 0.055834 1.113193 9 6 0 1.148051 -1.190421 -0.468472 10 1 0 1.294427 -1.099862 -1.547726 11 1 0 0.494298 -2.047525 -0.312470 12 6 0 2.481474 -1.404336 0.234941 13 1 0 2.337986 -1.532027 1.308763 14 1 0 3.151555 -0.558618 0.084067 15 1 0 2.976667 -2.297143 -0.144473 16 8 0 -1.743353 -0.970378 -0.480925 17 8 0 -1.929987 -1.260208 0.904166 18 1 0 -2.858800 -1.039646 1.024316 19 8 0 1.202730 1.198207 -0.354531 20 8 0 1.320115 2.076175 0.599244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9257773 1.2885364 0.8889428 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 506.7555289604 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 = 506.7432879269 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000104 -0.000602 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862355222 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004614 -0.000005135 -0.000011763 2 6 0.000014918 0.000013845 0.000011804 3 1 -0.000010483 -0.000009397 -0.000014640 4 1 0.000010680 -0.000004000 0.000005545 5 6 0.000023420 0.000032597 0.000071792 6 1 0.000002966 -0.000001841 -0.000022943 7 6 -0.000050913 -0.000086028 -0.000073291 8 1 0.000010093 0.000020164 0.000016834 9 6 -0.000017396 -0.000014449 0.000030449 10 1 -0.000000134 0.000007266 -0.000002498 11 1 0.000020285 0.000004589 -0.000019143 12 6 0.000009175 -0.000017937 -0.000006509 13 1 -0.000001907 0.000000718 -0.000006839 14 1 0.000002739 -0.000001907 0.000002114 15 1 -0.000001417 0.000013945 0.000006969 16 8 -0.000028769 -0.000000272 -0.000062963 17 8 -0.000044922 0.000004706 0.000076353 18 1 0.000051276 -0.000007230 -0.000020967 19 8 0.000015201 0.000198930 0.000218807 20 8 -0.000009424 -0.000148563 -0.000199111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218807 RMS 0.000056730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246593 RMS 0.000029994 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.89D-07 DEPred=-5.26D-07 R= 7.40D-01 Trust test= 7.40D-01 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00331 0.00368 0.00421 0.00472 Eigenvalues --- 0.00702 0.01225 0.03533 0.04063 0.04164 Eigenvalues --- 0.04804 0.04880 0.05275 0.05465 0.05547 Eigenvalues --- 0.05639 0.05724 0.07717 0.07879 0.08442 Eigenvalues --- 0.12262 0.15568 0.15919 0.16001 0.16007 Eigenvalues --- 0.16025 0.16156 0.16318 0.16566 0.18013 Eigenvalues --- 0.20486 0.22093 0.22572 0.26255 0.27457 Eigenvalues --- 0.29228 0.29504 0.30475 0.32757 0.33821 Eigenvalues --- 0.33979 0.34071 0.34152 0.34181 0.34242 Eigenvalues --- 0.34323 0.34345 0.34570 0.35940 0.36488 Eigenvalues --- 0.37713 0.45127 0.52959 0.63526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.24961318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05374 0.07179 -0.37747 0.21416 0.03778 Iteration 1 RMS(Cart)= 0.00147435 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05591 0.00000 -0.00004 0.00001 -0.00003 2.05588 R2 2.05835 -0.00001 -0.00003 -0.00003 -0.00006 2.05829 R3 2.05902 -0.00001 -0.00005 0.00000 -0.00004 2.05898 R4 2.86672 -0.00002 -0.00001 -0.00006 -0.00007 2.86665 R5 2.06617 0.00002 0.00001 0.00005 0.00006 2.06623 R6 2.90170 -0.00003 -0.00002 -0.00012 -0.00014 2.90156 R7 2.68688 0.00002 -0.00008 0.00014 0.00006 2.68695 R8 2.05769 0.00002 0.00000 0.00004 0.00004 2.05773 R9 2.86388 0.00001 0.00002 -0.00007 -0.00005 2.86383 R10 2.75115 0.00004 -0.00008 0.00019 0.00011 2.75126 R11 2.06527 0.00000 -0.00002 0.00002 0.00000 2.06527 R12 2.05829 -0.00002 -0.00006 0.00002 -0.00004 2.05825 R13 2.87746 0.00001 0.00005 -0.00005 0.00000 2.87745 R14 2.06144 -0.00001 -0.00004 0.00001 -0.00003 2.06141 R15 2.05886 0.00000 -0.00003 0.00002 -0.00001 2.05885 R16 2.05822 -0.00002 -0.00004 -0.00001 -0.00006 2.05816 R17 2.69729 0.00005 -0.00004 0.00018 0.00015 2.69743 R18 1.81824 -0.00005 -0.00011 -0.00001 -0.00012 1.81812 R19 2.45976 -0.00025 -0.00020 -0.00021 -0.00042 2.45935 A1 1.88221 0.00001 0.00005 0.00012 0.00016 1.88238 A2 1.89109 0.00001 -0.00001 0.00001 -0.00001 1.89109 A3 1.92992 -0.00001 -0.00004 0.00006 0.00002 1.92994 A4 1.90748 0.00000 -0.00004 -0.00001 -0.00004 1.90743 A5 1.93724 0.00000 0.00002 0.00000 0.00003 1.93727 A6 1.91498 -0.00001 0.00002 -0.00018 -0.00016 1.91482 A7 1.91905 0.00000 0.00005 -0.00013 -0.00008 1.91898 A8 1.98241 -0.00001 0.00004 0.00013 0.00017 1.98258 A9 1.96251 -0.00001 -0.00009 0.00013 0.00005 1.96256 A10 1.88672 0.00000 -0.00003 -0.00002 -0.00005 1.88668 A11 1.77016 0.00000 0.00001 -0.00008 -0.00007 1.77009 A12 1.92979 0.00002 0.00001 -0.00006 -0.00005 1.92973 A13 1.92758 -0.00001 0.00000 -0.00005 -0.00004 1.92754 A14 1.98770 0.00004 0.00014 -0.00006 0.00008 1.98778 A15 1.86460 -0.00003 -0.00007 0.00016 0.00009 1.86470 A16 1.94914 0.00000 0.00002 0.00008 0.00010 1.94924 A17 1.85590 0.00000 -0.00009 -0.00003 -0.00012 1.85578 A18 1.87109 0.00000 -0.00004 -0.00010 -0.00013 1.87096 A19 1.89712 -0.00001 -0.00003 -0.00012 -0.00015 1.89697 A20 1.87427 0.00002 0.00002 0.00017 0.00019 1.87446 A21 1.97036 -0.00001 0.00006 -0.00009 -0.00003 1.97033 A22 1.86192 0.00000 -0.00004 0.00001 -0.00003 1.86189 A23 1.92895 0.00001 0.00000 -0.00003 -0.00003 1.92892 A24 1.92719 0.00000 -0.00001 0.00006 0.00005 1.92724 A25 1.93478 -0.00001 -0.00002 -0.00003 -0.00005 1.93473 A26 1.94504 0.00000 0.00001 0.00000 0.00000 1.94504 A27 1.93091 0.00001 0.00009 -0.00003 0.00006 1.93097 A28 1.88397 0.00000 -0.00003 0.00002 -0.00001 1.88396 A29 1.88259 0.00000 -0.00002 0.00003 0.00001 1.88259 A30 1.88434 -0.00001 -0.00003 0.00001 -0.00001 1.88433 A31 1.89818 -0.00003 -0.00005 -0.00002 -0.00007 1.89811 A32 1.77303 -0.00003 0.00011 -0.00037 -0.00026 1.77276 A33 1.97685 0.00007 0.00007 0.00017 0.00024 1.97709 D1 -1.03300 0.00000 -0.00009 0.00036 0.00027 -1.03273 D2 1.08366 0.00000 -0.00006 0.00032 0.00027 1.08393 D3 -2.99136 0.00001 -0.00008 0.00046 0.00038 -2.99098 D4 -3.12121 0.00000 -0.00013 0.00017 0.00003 -3.12118 D5 -1.00455 -0.00001 -0.00010 0.00013 0.00003 -1.00452 D6 1.20362 0.00000 -0.00013 0.00026 0.00014 1.20376 D7 1.05197 0.00000 -0.00012 0.00029 0.00017 1.05214 D8 -3.11456 -0.00001 -0.00009 0.00026 0.00017 -3.11438 D9 -0.90639 0.00001 -0.00011 0.00039 0.00028 -0.90611 D10 0.91367 -0.00001 0.00052 0.00139 0.00191 0.91559 D11 3.12324 0.00002 0.00067 0.00141 0.00208 3.12532 D12 -1.09760 0.00002 0.00067 0.00135 0.00202 -1.09558 D13 3.04832 -0.00001 0.00060 0.00130 0.00189 3.05021 D14 -1.02530 0.00001 0.00074 0.00131 0.00206 -1.02324 D15 1.03705 0.00001 0.00074 0.00126 0.00200 1.03905 D16 -1.31160 -0.00001 0.00060 0.00116 0.00176 -1.30985 D17 0.89796 0.00001 0.00075 0.00118 0.00193 0.89989 D18 2.96031 0.00002 0.00074 0.00113 0.00187 2.96217 D19 -1.15216 0.00000 0.00014 -0.00017 -0.00004 -1.15220 D20 3.08207 0.00000 0.00011 -0.00004 0.00008 3.08214 D21 1.08401 0.00000 0.00013 0.00005 0.00019 1.08419 D22 1.06299 -0.00001 0.00001 0.00105 0.00106 1.06405 D23 -0.94512 -0.00001 0.00007 0.00100 0.00107 -0.94405 D24 -3.07345 -0.00001 0.00003 0.00087 0.00090 -3.07256 D25 -3.02194 0.00001 0.00015 0.00100 0.00115 -3.02078 D26 1.25314 0.00001 0.00021 0.00096 0.00116 1.25430 D27 -0.87520 0.00001 0.00017 0.00082 0.00099 -0.87421 D28 -0.99562 0.00001 0.00003 0.00095 0.00099 -0.99464 D29 -3.00373 0.00000 0.00009 0.00091 0.00100 -3.00274 D30 1.15112 0.00000 0.00005 0.00077 0.00082 1.15194 D31 1.78234 -0.00002 -0.00036 -0.00060 -0.00095 1.78138 D32 -0.27654 0.00000 -0.00028 -0.00061 -0.00089 -0.27743 D33 -2.36369 0.00001 -0.00024 -0.00064 -0.00088 -2.36457 D34 1.04893 0.00001 0.00000 0.00031 0.00031 1.04924 D35 -1.04987 0.00001 0.00004 0.00031 0.00036 -1.04952 D36 3.13665 0.00001 0.00002 0.00031 0.00033 3.13698 D37 -3.10533 0.00000 0.00000 0.00008 0.00008 -3.10525 D38 1.07905 0.00000 0.00004 0.00008 0.00012 1.07918 D39 -1.01761 0.00000 0.00001 0.00008 0.00010 -1.01751 D40 -1.04934 -0.00001 -0.00006 0.00012 0.00005 -1.04929 D41 3.13504 0.00000 -0.00002 0.00011 0.00010 3.13514 D42 1.03838 -0.00001 -0.00005 0.00012 0.00007 1.03845 D43 1.86875 0.00000 -0.00086 0.00122 0.00037 1.86912 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005152 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-1.453531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.153482 2.360052 -0.313826 2 6 0 -1.708676 1.454603 -0.078228 3 1 0 -1.823445 1.405312 1.003785 4 1 0 -2.692264 1.524955 -0.541642 5 6 0 -0.981682 0.231401 -0.604009 6 1 0 -0.857574 0.308295 -1.687621 7 6 0 0.405268 0.024720 0.021473 8 1 0 0.337724 0.035275 1.108228 9 6 0 1.128404 -1.207998 -0.482652 10 1 0 1.277684 -1.110003 -1.560859 11 1 0 0.464112 -2.058433 -0.335063 12 6 0 2.457984 -1.443965 0.220979 13 1 0 2.311131 -1.579154 1.293412 14 1 0 3.138401 -0.605077 0.078498 15 1 0 2.943106 -2.339313 -0.165307 16 8 0 -1.761034 -0.952684 -0.493247 17 8 0 -1.952274 -1.248498 0.890028 18 1 0 -2.878348 -1.017196 1.010614 19 8 0 1.211561 1.178731 -0.349747 20 8 0 1.337886 2.048203 0.610346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087927 0.000000 3 H 1.759681 1.089198 0.000000 4 H 1.765542 1.089563 1.776937 0.000000 5 C 2.155197 1.516967 2.161396 2.145521 0.000000 6 H 2.486881 2.151405 3.062682 2.481857 1.093403 7 C 2.827702 2.554068 2.799666 3.487479 1.535440 8 H 3.106529 2.758609 2.560969 3.757931 2.170497 9 C 4.238689 3.911780 4.213347 4.697873 2.557159 10 H 4.416666 4.206394 4.745652 4.872607 2.796366 11 H 4.705323 4.138646 4.361531 4.779754 2.721396 12 C 5.272499 5.084513 5.202095 5.993424 3.913919 13 H 5.486720 5.219572 5.107410 6.167405 4.209625 14 H 5.231268 5.268871 5.433022 6.238450 4.259178 15 H 6.236034 6.003370 6.173248 6.843361 4.712217 16 O 3.372763 2.443361 2.793769 2.647305 1.421871 17 O 3.887025 2.881598 2.659368 3.207694 2.316095 18 H 4.016853 2.943382 2.642236 2.984402 2.786278 19 O 2.643906 2.945779 3.330863 3.923843 2.402582 20 O 2.675492 3.179314 3.249941 4.224095 3.186821 6 7 8 9 10 6 H 0.000000 7 C 2.143872 0.000000 8 H 3.052876 1.088903 0.000000 9 C 2.774023 1.515474 2.168364 0.000000 10 H 2.566509 2.133655 3.052739 1.092894 0.000000 11 H 3.029467 2.114263 2.546110 1.089177 1.750427 12 C 4.207861 2.531893 2.733288 1.522682 2.163235 13 H 4.742333 2.796884 2.556367 2.165874 3.071641 14 H 4.463322 2.805336 3.051915 2.172209 2.530753 15 H 4.875698 3.473350 3.748143 2.161880 2.496477 16 O 1.957764 2.431691 2.818789 2.900715 3.224648 17 O 3.204099 2.816643 2.634346 3.372902 4.056927 18 H 3.622282 3.584149 3.385313 4.280223 4.888117 19 O 2.613214 1.455903 2.048603 2.391873 2.590264 20 O 3.623255 2.304567 2.302192 3.441130 3.833018 11 12 13 14 15 11 H 0.000000 12 C 2.159231 0.000000 13 H 2.508609 1.090851 0.000000 14 H 3.071660 1.089495 1.763297 0.000000 15 H 2.500624 1.089132 1.762128 1.762145 0.000000 16 O 2.489774 4.307155 4.490785 4.944915 4.915202 17 O 2.827678 4.464999 4.295193 5.194954 5.125267 18 H 3.750607 5.411293 5.227472 6.102454 6.084415 19 O 3.322367 2.959363 3.393370 2.660465 3.925417 20 O 4.303689 3.688016 3.817264 3.250325 4.735891 16 17 18 19 20 16 O 0.000000 17 O 1.427420 0.000000 18 H 1.874607 0.962109 0.000000 19 O 3.660580 4.175923 4.837358 0.000000 20 O 4.452701 4.666006 5.228146 1.301430 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 1 0 -1.178342 2.349749 -0.324762 2 6 0 -1.721599 1.438867 -0.082375 3 1 0 -1.835176 1.395824 1.000030 4 1 0 -2.706250 1.493115 -0.545697 5 6 0 -0.979026 0.221492 -0.599840 6 1 0 -0.856470 0.292244 -1.684046 7 6 0 0.410807 0.037331 0.026281 8 1 0 0.343675 0.054775 1.112973 9 6 0 1.149656 -1.189456 -0.469458 10 1 0 1.297111 -1.097239 -1.548425 11 1 0 0.496551 -2.047376 -0.315405 12 6 0 2.482544 -1.403086 0.235052 13 1 0 2.337997 -1.532503 1.308511 14 1 0 3.151925 -0.556465 0.086181 15 1 0 2.979072 -2.294791 -0.145118 16 8 0 -1.742862 -0.971802 -0.480162 17 8 0 -1.929548 -1.260180 0.905303 18 1 0 -2.858490 -1.040079 1.024783 19 8 0 1.201842 1.199041 -0.353649 20 8 0 1.317332 2.076923 0.600136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9254609 1.2885498 0.8890549 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 506.7588353939 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 = 506.7465950824 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000081 -0.000321 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862355358 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003322 -0.000000843 -0.000003995 2 6 0.000001085 0.000000602 0.000007498 3 1 -0.000003586 -0.000000109 0.000005474 4 1 -0.000005757 0.000001601 -0.000000175 5 6 0.000018852 0.000016167 -0.000003086 6 1 -0.000003874 0.000000121 -0.000008677 7 6 -0.000029743 -0.000047198 -0.000004874 8 1 0.000002223 0.000011826 0.000006450 9 6 0.000001079 0.000000215 0.000012139 10 1 0.000001938 0.000004659 -0.000006688 11 1 -0.000001176 -0.000002585 -0.000005249 12 6 -0.000000483 -0.000009513 -0.000000838 13 1 -0.000001423 -0.000001827 0.000002403 14 1 0.000003307 0.000003393 -0.000001454 15 1 0.000005431 -0.000003048 -0.000001280 16 8 0.000008672 0.000003711 -0.000018710 17 8 -0.000005258 -0.000001102 0.000017195 18 1 -0.000007259 0.000001330 0.000010517 19 8 0.000014396 0.000063133 0.000036677 20 8 -0.000001747 -0.000040532 -0.000043328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063133 RMS 0.000015607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058777 RMS 0.000008507 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.37D-07 DEPred=-1.45D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 6.90D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00327 0.00335 0.00396 0.00477 Eigenvalues --- 0.00709 0.01226 0.03475 0.04050 0.04160 Eigenvalues --- 0.04820 0.04885 0.05265 0.05464 0.05546 Eigenvalues --- 0.05614 0.05723 0.07707 0.07875 0.08445 Eigenvalues --- 0.12198 0.15509 0.15907 0.15999 0.16010 Eigenvalues --- 0.16012 0.16146 0.16323 0.16717 0.17994 Eigenvalues --- 0.20254 0.22130 0.22862 0.26244 0.27334 Eigenvalues --- 0.29320 0.29578 0.30501 0.32679 0.33828 Eigenvalues --- 0.33955 0.34074 0.34142 0.34192 0.34242 Eigenvalues --- 0.34315 0.34375 0.34583 0.36015 0.36625 Eigenvalues --- 0.37777 0.44746 0.55151 0.55385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.35441885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24795 -0.21309 -0.05297 -0.03008 0.04818 Iteration 1 RMS(Cart)= 0.00072906 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00000 -0.00001 0.00001 -0.00001 2.05588 R2 2.05829 0.00001 -0.00001 0.00001 0.00000 2.05829 R3 2.05898 0.00001 -0.00002 0.00003 0.00001 2.05899 R4 2.86665 0.00000 -0.00001 0.00001 0.00000 2.86665 R5 2.06623 0.00001 0.00003 0.00000 0.00003 2.06626 R6 2.90156 0.00000 -0.00005 0.00000 -0.00005 2.90151 R7 2.68695 0.00000 -0.00001 0.00003 0.00002 2.68697 R8 2.05773 0.00001 0.00002 0.00000 0.00002 2.05775 R9 2.86383 0.00001 -0.00002 0.00001 -0.00001 2.86383 R10 2.75126 0.00003 0.00003 0.00010 0.00013 2.75138 R11 2.06527 0.00001 0.00000 0.00002 0.00002 2.06529 R12 2.05825 0.00000 -0.00002 0.00002 0.00000 2.05825 R13 2.87745 0.00001 0.00001 0.00000 0.00002 2.87747 R14 2.06141 0.00000 -0.00001 0.00001 0.00000 2.06141 R15 2.05885 0.00001 0.00000 0.00002 0.00001 2.05886 R16 2.05816 0.00000 -0.00002 0.00003 0.00000 2.05816 R17 2.69743 0.00003 0.00002 0.00010 0.00013 2.69756 R18 1.81812 0.00001 -0.00005 0.00004 0.00000 1.81812 R19 2.45935 -0.00006 -0.00019 0.00002 -0.00017 2.45918 A1 1.88238 0.00000 0.00005 0.00002 0.00007 1.88245 A2 1.89109 0.00000 -0.00001 0.00001 0.00000 1.89109 A3 1.92994 -0.00001 0.00000 -0.00003 -0.00003 1.92991 A4 1.90743 0.00000 -0.00003 0.00000 -0.00003 1.90740 A5 1.93727 0.00000 0.00001 0.00001 0.00002 1.93729 A6 1.91482 0.00000 -0.00003 -0.00001 -0.00003 1.91478 A7 1.91898 0.00000 0.00000 0.00001 0.00002 1.91899 A8 1.98258 0.00000 0.00003 0.00003 0.00006 1.98263 A9 1.96256 -0.00001 0.00001 -0.00007 -0.00007 1.96249 A10 1.88668 0.00000 -0.00001 0.00009 0.00008 1.88676 A11 1.77009 0.00000 -0.00002 0.00002 0.00000 1.77010 A12 1.92973 0.00000 -0.00002 -0.00007 -0.00009 1.92965 A13 1.92754 -0.00001 0.00001 -0.00003 -0.00003 1.92751 A14 1.98778 0.00002 0.00006 0.00004 0.00009 1.98787 A15 1.86470 -0.00001 -0.00005 0.00003 -0.00001 1.86468 A16 1.94924 0.00000 0.00003 0.00007 0.00010 1.94934 A17 1.85578 0.00000 -0.00004 -0.00006 -0.00010 1.85568 A18 1.87096 -0.00001 -0.00002 -0.00005 -0.00007 1.87089 A19 1.89697 -0.00001 -0.00004 -0.00006 -0.00010 1.89687 A20 1.87446 0.00000 0.00005 0.00004 0.00009 1.87455 A21 1.97033 0.00000 0.00000 0.00001 0.00001 1.97034 A22 1.86189 0.00000 -0.00002 0.00002 0.00000 1.86189 A23 1.92892 0.00000 0.00000 -0.00002 -0.00002 1.92889 A24 1.92724 0.00000 0.00001 0.00001 0.00003 1.92726 A25 1.93473 0.00000 -0.00001 -0.00001 -0.00002 1.93471 A26 1.94504 0.00000 0.00001 -0.00003 -0.00003 1.94502 A27 1.93097 0.00001 0.00003 0.00002 0.00006 1.93102 A28 1.88396 0.00000 -0.00001 0.00001 0.00000 1.88395 A29 1.88259 0.00000 0.00000 0.00001 0.00001 1.88260 A30 1.88433 0.00000 -0.00001 0.00000 -0.00002 1.88431 A31 1.89811 0.00000 -0.00002 0.00001 -0.00001 1.89810 A32 1.77276 0.00002 -0.00004 0.00007 0.00004 1.77280 A33 1.97709 0.00000 0.00006 -0.00002 0.00005 1.97714 D1 -1.03273 0.00000 -0.00002 0.00011 0.00009 -1.03264 D2 1.08393 0.00000 -0.00001 0.00026 0.00025 1.08417 D3 -2.99098 0.00000 -0.00001 0.00012 0.00012 -2.99087 D4 -3.12118 0.00000 -0.00010 0.00010 0.00000 -3.12117 D5 -1.00452 0.00000 -0.00008 0.00024 0.00016 -1.00436 D6 1.20376 0.00000 -0.00008 0.00011 0.00003 1.20379 D7 1.05214 0.00000 -0.00005 0.00010 0.00005 1.05220 D8 -3.11438 0.00000 -0.00004 0.00024 0.00021 -3.11418 D9 -0.90611 0.00000 -0.00003 0.00011 0.00008 -0.90603 D10 0.91559 -0.00001 0.00032 0.00016 0.00048 0.91606 D11 3.12532 0.00000 0.00041 0.00025 0.00066 3.12598 D12 -1.09558 0.00000 0.00038 0.00024 0.00062 -1.09496 D13 3.05021 0.00000 0.00033 0.00026 0.00060 3.05081 D14 -1.02324 0.00001 0.00042 0.00035 0.00078 -1.02246 D15 1.03905 0.00000 0.00040 0.00034 0.00074 1.03978 D16 -1.30985 0.00000 0.00030 0.00030 0.00060 -1.30925 D17 0.89989 0.00001 0.00039 0.00039 0.00078 0.90067 D18 2.96217 0.00001 0.00037 0.00037 0.00074 2.96291 D19 -1.15220 0.00000 0.00000 0.00025 0.00025 -1.15195 D20 3.08214 0.00000 0.00000 0.00026 0.00026 3.08240 D21 1.08419 0.00000 0.00002 0.00018 0.00020 1.08439 D22 1.06405 0.00000 0.00026 0.00056 0.00081 1.06487 D23 -0.94405 0.00000 0.00028 0.00054 0.00082 -0.94323 D24 -3.07256 0.00000 0.00023 0.00049 0.00072 -3.07184 D25 -3.02078 0.00000 0.00034 0.00060 0.00093 -3.01985 D26 1.25430 0.00001 0.00036 0.00058 0.00094 1.25524 D27 -0.87421 0.00000 0.00031 0.00053 0.00084 -0.87337 D28 -0.99464 0.00000 0.00030 0.00053 0.00082 -0.99381 D29 -3.00274 0.00000 0.00032 0.00051 0.00083 -3.00191 D30 1.15194 0.00000 0.00027 0.00046 0.00073 1.15266 D31 1.78138 -0.00001 0.00028 0.00007 0.00035 1.78174 D32 -0.27743 0.00000 0.00032 0.00013 0.00044 -0.27699 D33 -2.36457 0.00001 0.00031 0.00011 0.00042 -2.36415 D34 1.04924 0.00000 0.00008 0.00025 0.00033 1.04957 D35 -1.04952 0.00000 0.00010 0.00026 0.00036 -1.04916 D36 3.13698 0.00000 0.00009 0.00027 0.00036 3.13734 D37 -3.10525 0.00000 0.00003 0.00016 0.00019 -3.10506 D38 1.07918 0.00000 0.00005 0.00017 0.00022 1.07940 D39 -1.01751 0.00000 0.00004 0.00018 0.00022 -1.01729 D40 -1.04929 0.00000 0.00001 0.00018 0.00019 -1.04910 D41 3.13514 0.00000 0.00003 0.00019 0.00022 3.13536 D42 1.03845 0.00000 0.00002 0.00020 0.00022 1.03867 D43 1.86912 0.00000 0.00033 -0.00041 -0.00008 1.86904 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002842 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-3.104459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.153617 2.359911 -0.314675 2 6 0 -1.708689 1.454543 -0.078494 3 1 0 -1.823197 1.405689 1.003567 4 1 0 -2.692414 1.524614 -0.541676 5 6 0 -0.981776 0.231169 -0.603980 6 1 0 -0.857927 0.307630 -1.687670 7 6 0 0.405237 0.024601 0.021338 8 1 0 0.337759 0.034999 1.108110 9 6 0 1.128710 -1.207777 -0.483127 10 1 0 1.278636 -1.108976 -1.561181 11 1 0 0.464393 -2.058372 -0.336566 12 6 0 2.457912 -1.444131 0.221109 13 1 0 2.310407 -1.580312 1.293330 14 1 0 3.138232 -0.604955 0.079814 15 1 0 2.943500 -2.339015 -0.165673 16 8 0 -1.761140 -0.952859 -0.492554 17 8 0 -1.952341 -1.247924 0.890956 18 1 0 -2.878384 -1.016490 1.011503 19 8 0 1.211296 1.178931 -0.349657 20 8 0 1.337885 2.047951 0.610689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087923 0.000000 3 H 1.759727 1.089199 0.000000 4 H 1.765544 1.089569 1.776924 0.000000 5 C 2.155173 1.516966 2.161411 2.145499 0.000000 6 H 2.486846 2.151430 3.062717 2.481873 1.093420 7 C 2.827826 2.554092 2.799660 3.487472 1.535414 8 H 3.107045 2.758820 2.561143 3.758017 2.170462 9 C 4.238606 3.911842 4.213575 4.697912 2.557209 10 H 4.416199 4.206437 4.745824 4.872826 2.796727 11 H 4.705280 4.138775 4.362195 4.779675 2.721197 12 C 5.272660 5.084549 5.202077 5.993425 3.913931 13 H 5.487303 5.219711 5.107528 6.167336 4.209479 14 H 5.231254 5.268704 5.432476 6.238409 4.259242 15 H 6.236062 6.003462 6.173437 6.843430 4.712297 16 O 3.372709 2.443313 2.793739 2.647179 1.421881 17 O 3.886898 2.881410 2.659139 3.207352 2.316149 18 H 4.016672 2.943176 2.642051 2.983984 2.786317 19 O 2.643624 2.945472 3.330282 3.923687 2.402602 20 O 2.676041 3.179422 3.249506 4.224350 3.186996 6 7 8 9 10 6 H 0.000000 7 C 2.143921 0.000000 8 H 3.052929 1.088914 0.000000 9 C 2.773826 1.515471 2.168439 0.000000 10 H 2.566647 2.133587 3.052711 1.092905 0.000000 11 H 3.028527 2.114325 2.546630 1.089178 1.750436 12 C 4.207956 2.531908 2.733065 1.522692 2.163234 13 H 4.742259 2.797031 2.556340 2.165869 3.071635 14 H 4.463866 2.805178 3.051161 2.172205 2.530810 15 H 4.875659 3.473389 3.748113 2.161930 2.496439 16 O 1.957787 2.431605 2.818397 2.901087 3.225923 17 O 3.204185 2.816687 2.633933 3.373809 4.058509 18 H 3.622302 3.584196 3.385046 4.281041 4.889589 19 O 2.613643 1.455970 2.048593 2.391863 2.589758 20 O 3.623915 2.304586 2.302098 3.440923 3.832326 11 12 13 14 15 11 H 0.000000 12 C 2.159262 0.000000 13 H 2.508559 1.090853 0.000000 14 H 3.071678 1.089503 1.763303 0.000000 15 H 2.500787 1.089134 1.762137 1.762142 0.000000 16 O 2.489878 4.307095 4.490053 4.944946 4.915478 17 O 2.829177 4.465145 4.294578 5.194737 5.126032 18 H 3.751928 5.411437 5.226937 6.102219 6.085158 19 O 3.322374 2.959778 3.394241 2.660786 3.925599 20 O 4.303739 3.687936 3.817864 3.249768 4.735632 16 17 18 19 20 16 O 0.000000 17 O 1.427487 0.000000 18 H 1.874692 0.962107 0.000000 19 O 3.660645 4.175804 4.837160 0.000000 20 O 4.452635 4.665503 5.227655 1.301340 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 1 0 -1.178792 2.349414 -0.325755 2 6 0 -1.721806 1.438515 -0.082903 3 1 0 -1.835245 1.395830 0.999532 4 1 0 -2.706545 1.492346 -0.546100 5 6 0 -0.979049 0.221121 -0.600056 6 1 0 -0.856634 0.291522 -1.684319 7 6 0 0.410803 0.037267 0.026048 8 1 0 0.343611 0.054481 1.112751 9 6 0 1.150246 -1.189025 -0.470020 10 1 0 1.298445 -1.095905 -1.548818 11 1 0 0.497243 -2.047231 -0.317120 12 6 0 2.482715 -1.402863 0.235239 13 1 0 2.337428 -1.533369 1.308468 14 1 0 3.151873 -0.555827 0.087678 15 1 0 2.979896 -2.293996 -0.145426 16 8 0 -1.742713 -0.972243 -0.479873 17 8 0 -1.929481 -1.259984 0.905783 18 1 0 -2.858445 -1.039912 1.025129 19 8 0 1.201451 1.199450 -0.353499 20 8 0 1.316956 2.076847 0.600606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9254192 1.2884443 0.8890959 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 506.7548016102 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 = 506.7425614805 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000021 -0.000078 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862355374 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002015 0.000003287 0.000000889 2 6 0.000001646 0.000003042 0.000000013 3 1 0.000002554 0.000002679 0.000003103 4 1 -0.000001783 0.000001978 -0.000000260 5 6 0.000004980 0.000000512 -0.000004742 6 1 -0.000004079 0.000000031 0.000002281 7 6 -0.000005688 -0.000011574 0.000007472 8 1 -0.000001163 0.000003087 -0.000000957 9 6 0.000000957 -0.000001119 0.000000810 10 1 0.000000421 0.000001641 -0.000002132 11 1 -0.000003892 -0.000001189 -0.000000699 12 6 -0.000003361 -0.000001520 0.000001432 13 1 -0.000000498 -0.000002003 0.000000466 14 1 0.000001532 0.000001085 -0.000001499 15 1 0.000001162 -0.000002524 -0.000002250 16 8 -0.000003740 -0.000008449 0.000017672 17 8 0.000012127 -0.000000257 -0.000017591 18 1 -0.000010514 0.000004030 0.000001199 19 8 0.000004974 -0.000003300 -0.000020043 20 8 0.000002352 0.000010561 0.000014836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020043 RMS 0.000006034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018645 RMS 0.000003674 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.51D-08 DEPred=-3.10D-08 R= 4.87D-01 Trust test= 4.87D-01 RLast= 3.45D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00288 0.00337 0.00390 0.00468 Eigenvalues --- 0.00709 0.01236 0.03446 0.04019 0.04197 Eigenvalues --- 0.04824 0.04891 0.05264 0.05466 0.05543 Eigenvalues --- 0.05651 0.05723 0.07690 0.07824 0.08450 Eigenvalues --- 0.12200 0.15526 0.15917 0.15989 0.16007 Eigenvalues --- 0.16020 0.16158 0.16321 0.16801 0.17914 Eigenvalues --- 0.20718 0.22089 0.23080 0.26543 0.27386 Eigenvalues --- 0.29412 0.29598 0.30728 0.32893 0.33822 Eigenvalues --- 0.33951 0.34081 0.34124 0.34208 0.34232 Eigenvalues --- 0.34292 0.34465 0.34637 0.34857 0.36011 Eigenvalues --- 0.38348 0.44626 0.53720 0.62847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.06703147D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10520 -0.09644 -0.01488 0.01175 -0.00563 Iteration 1 RMS(Cart)= 0.00030840 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00000 0.00000 0.00001 0.00000 2.05588 R2 2.05829 0.00000 0.00000 0.00001 0.00000 2.05829 R3 2.05899 0.00000 0.00000 0.00001 0.00001 2.05899 R4 2.86665 0.00001 0.00000 0.00002 0.00002 2.86667 R5 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R6 2.90151 0.00000 0.00000 0.00000 -0.00001 2.90150 R7 2.68697 0.00001 0.00001 0.00002 0.00002 2.68699 R8 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R9 2.86383 0.00000 0.00000 0.00000 0.00000 2.86383 R10 2.75138 0.00001 0.00001 0.00003 0.00004 2.75143 R11 2.06529 0.00000 0.00000 0.00001 0.00001 2.06530 R12 2.05825 0.00000 0.00000 0.00001 0.00001 2.05825 R13 2.87747 0.00000 0.00000 0.00001 0.00001 2.87748 R14 2.06141 0.00000 0.00000 0.00000 0.00000 2.06142 R15 2.05886 0.00000 0.00000 0.00001 0.00001 2.05887 R16 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 R17 2.69756 -0.00002 0.00002 -0.00005 -0.00004 2.69752 R18 1.81812 0.00001 0.00000 0.00002 0.00002 1.81813 R19 2.45918 0.00002 -0.00001 0.00002 0.00000 2.45918 A1 1.88245 0.00000 0.00001 -0.00002 -0.00001 1.88244 A2 1.89109 0.00000 0.00000 -0.00001 -0.00001 1.89108 A3 1.92991 0.00000 0.00000 0.00001 0.00000 1.92991 A4 1.90740 0.00000 0.00000 0.00001 0.00000 1.90741 A5 1.93729 0.00000 0.00000 0.00001 0.00001 1.93730 A6 1.91478 0.00000 -0.00001 0.00000 0.00000 1.91478 A7 1.91899 0.00000 0.00000 -0.00001 -0.00001 1.91898 A8 1.98263 -0.00001 0.00001 -0.00001 0.00000 1.98263 A9 1.96249 0.00001 -0.00001 0.00004 0.00003 1.96252 A10 1.88676 0.00000 0.00001 0.00004 0.00004 1.88680 A11 1.77010 0.00000 0.00000 -0.00003 -0.00003 1.77007 A12 1.92965 0.00000 -0.00001 -0.00002 -0.00003 1.92962 A13 1.92751 0.00000 0.00000 -0.00003 -0.00003 1.92748 A14 1.98787 0.00000 0.00001 0.00001 0.00001 1.98788 A15 1.86468 0.00000 0.00000 0.00001 0.00002 1.86470 A16 1.94934 0.00000 0.00001 0.00003 0.00004 1.94939 A17 1.85568 0.00000 -0.00001 0.00000 -0.00002 1.85566 A18 1.87089 0.00000 -0.00001 -0.00002 -0.00003 1.87086 A19 1.89687 0.00000 -0.00001 -0.00003 -0.00004 1.89684 A20 1.87455 0.00000 0.00001 0.00000 0.00001 1.87456 A21 1.97034 0.00000 0.00000 0.00000 0.00000 1.97035 A22 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 A23 1.92889 0.00000 0.00000 0.00000 -0.00001 1.92889 A24 1.92726 0.00000 0.00000 0.00002 0.00002 1.92729 A25 1.93471 0.00000 0.00000 0.00000 0.00000 1.93471 A26 1.94502 0.00000 0.00000 -0.00001 -0.00001 1.94501 A27 1.93102 0.00000 0.00001 0.00001 0.00002 1.93104 A28 1.88395 0.00000 0.00000 0.00000 0.00000 1.88396 A29 1.88260 0.00000 0.00000 0.00000 0.00000 1.88260 A30 1.88431 0.00000 0.00000 -0.00001 -0.00001 1.88430 A31 1.89810 0.00001 0.00000 0.00002 0.00002 1.89812 A32 1.77280 0.00000 0.00000 -0.00001 -0.00001 1.77279 A33 1.97714 0.00000 0.00001 -0.00001 -0.00001 1.97713 D1 -1.03264 0.00000 0.00002 0.00010 0.00012 -1.03252 D2 1.08417 0.00000 0.00003 0.00014 0.00017 1.08434 D3 -2.99087 0.00000 0.00002 0.00013 0.00015 -2.99071 D4 -3.12117 0.00000 0.00001 0.00012 0.00013 -3.12105 D5 -1.00436 0.00000 0.00002 0.00015 0.00017 -1.00419 D6 1.20379 0.00000 0.00001 0.00014 0.00015 1.20394 D7 1.05220 0.00000 0.00001 0.00010 0.00011 1.05231 D8 -3.11418 0.00000 0.00003 0.00013 0.00016 -3.11402 D9 -0.90603 0.00000 0.00002 0.00013 0.00014 -0.90589 D10 0.91606 0.00000 0.00010 0.00015 0.00025 0.91632 D11 3.12598 0.00000 0.00012 0.00018 0.00030 3.12628 D12 -1.09496 0.00000 0.00012 0.00016 0.00028 -1.09468 D13 3.05081 0.00000 0.00011 0.00015 0.00027 3.05108 D14 -1.02246 0.00000 0.00013 0.00018 0.00031 -1.02215 D15 1.03978 0.00000 0.00013 0.00017 0.00029 1.04008 D16 -1.30925 0.00000 0.00011 0.00013 0.00024 -1.30901 D17 0.90067 0.00000 0.00013 0.00015 0.00029 0.90095 D18 2.96291 0.00000 0.00013 0.00014 0.00027 2.96318 D19 -1.15195 0.00000 0.00003 -0.00002 0.00001 -1.15194 D20 3.08240 0.00000 0.00003 -0.00001 0.00003 3.08243 D21 1.08439 0.00000 0.00003 -0.00002 0.00000 1.08440 D22 1.06487 0.00000 0.00009 0.00025 0.00034 1.06521 D23 -0.94323 0.00000 0.00009 0.00026 0.00035 -0.94288 D24 -3.07184 0.00000 0.00008 0.00023 0.00031 -3.07153 D25 -3.01985 0.00000 0.00010 0.00025 0.00035 -3.01950 D26 1.25524 0.00000 0.00010 0.00026 0.00036 1.25559 D27 -0.87337 0.00000 0.00009 0.00023 0.00032 -0.87306 D28 -0.99381 0.00000 0.00009 0.00025 0.00034 -0.99348 D29 -3.00191 0.00000 0.00009 0.00026 0.00034 -3.00157 D30 1.15266 0.00000 0.00007 0.00023 0.00030 1.15297 D31 1.78174 0.00000 -0.00004 -0.00006 -0.00010 1.78163 D32 -0.27699 0.00000 -0.00003 -0.00003 -0.00007 -0.27705 D33 -2.36415 0.00000 -0.00003 -0.00006 -0.00009 -2.36424 D34 1.04957 0.00000 0.00004 0.00015 0.00018 1.04975 D35 -1.04916 0.00000 0.00004 0.00015 0.00019 -1.04897 D36 3.13734 0.00000 0.00004 0.00016 0.00020 3.13753 D37 -3.10506 0.00000 0.00002 0.00011 0.00013 -3.10493 D38 1.07940 0.00000 0.00002 0.00011 0.00013 1.07954 D39 -1.01729 0.00000 0.00002 0.00012 0.00014 -1.01714 D40 -1.04910 0.00000 0.00002 0.00013 0.00015 -1.04895 D41 3.13536 0.00000 0.00002 0.00013 0.00015 3.13551 D42 1.03867 0.00000 0.00002 0.00014 0.00016 1.03883 D43 1.86904 0.00000 -0.00003 -0.00003 -0.00006 1.86898 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-3.694683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5354 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4219 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5155 -DE/DX = 0.0 ! ! R10 R(7,19) 1.456 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0909 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4275 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8566 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3513 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5757 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2862 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9983 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7091 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9503 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.5965 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.4424 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1031 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.419 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.5607 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.4383 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.8965 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.8386 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.6891 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.3225 -DE/DX = 0.0 ! ! A18 A(9,7,19) 107.194 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.6828 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4037 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8924 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6786 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5174 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4241 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8508 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.4413 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6395 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9426 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8651 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9632 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.7532 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.574 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.2818 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.1659 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.1185 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.364 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.83 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.5456 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.9719 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.2863 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.4292 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.9117 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 52.4866 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 179.1054 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -62.7367 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 174.7985 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -58.5827 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 59.5753 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -75.0144 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.6044 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 169.7623 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -66.0016 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.6084 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.1312 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 61.0124 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -54.043 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.0034 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -173.0248 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 71.9199 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -50.0406 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -56.9414 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -171.9968 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 66.0428 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 102.086 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -15.8701 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -135.4558 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.1358 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.1122 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.7563 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.9067 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.8452 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.2862 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.1089 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.6431 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.5116 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 107.0881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.153617 2.359911 -0.314675 2 6 0 -1.708689 1.454543 -0.078494 3 1 0 -1.823197 1.405689 1.003567 4 1 0 -2.692414 1.524614 -0.541676 5 6 0 -0.981776 0.231169 -0.603980 6 1 0 -0.857927 0.307630 -1.687670 7 6 0 0.405237 0.024601 0.021338 8 1 0 0.337759 0.034999 1.108110 9 6 0 1.128710 -1.207777 -0.483127 10 1 0 1.278636 -1.108976 -1.561181 11 1 0 0.464393 -2.058372 -0.336566 12 6 0 2.457912 -1.444131 0.221109 13 1 0 2.310407 -1.580312 1.293330 14 1 0 3.138232 -0.604955 0.079814 15 1 0 2.943500 -2.339015 -0.165673 16 8 0 -1.761140 -0.952859 -0.492554 17 8 0 -1.952341 -1.247924 0.890956 18 1 0 -2.878384 -1.016490 1.011503 19 8 0 1.211296 1.178931 -0.349657 20 8 0 1.337885 2.047951 0.610689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087923 0.000000 3 H 1.759727 1.089199 0.000000 4 H 1.765544 1.089569 1.776924 0.000000 5 C 2.155173 1.516966 2.161411 2.145499 0.000000 6 H 2.486846 2.151430 3.062717 2.481873 1.093420 7 C 2.827826 2.554092 2.799660 3.487472 1.535414 8 H 3.107045 2.758820 2.561143 3.758017 2.170462 9 C 4.238606 3.911842 4.213575 4.697912 2.557209 10 H 4.416199 4.206437 4.745824 4.872826 2.796727 11 H 4.705280 4.138775 4.362195 4.779675 2.721197 12 C 5.272660 5.084549 5.202077 5.993425 3.913931 13 H 5.487303 5.219711 5.107528 6.167336 4.209479 14 H 5.231254 5.268704 5.432476 6.238409 4.259242 15 H 6.236062 6.003462 6.173437 6.843430 4.712297 16 O 3.372709 2.443313 2.793739 2.647179 1.421881 17 O 3.886898 2.881410 2.659139 3.207352 2.316149 18 H 4.016672 2.943176 2.642051 2.983984 2.786317 19 O 2.643624 2.945472 3.330282 3.923687 2.402602 20 O 2.676041 3.179422 3.249506 4.224350 3.186996 6 7 8 9 10 6 H 0.000000 7 C 2.143921 0.000000 8 H 3.052929 1.088914 0.000000 9 C 2.773826 1.515471 2.168439 0.000000 10 H 2.566647 2.133587 3.052711 1.092905 0.000000 11 H 3.028527 2.114325 2.546630 1.089178 1.750436 12 C 4.207956 2.531908 2.733065 1.522692 2.163234 13 H 4.742259 2.797031 2.556340 2.165869 3.071635 14 H 4.463866 2.805178 3.051161 2.172205 2.530810 15 H 4.875659 3.473389 3.748113 2.161930 2.496439 16 O 1.957787 2.431605 2.818397 2.901087 3.225923 17 O 3.204185 2.816687 2.633933 3.373809 4.058509 18 H 3.622302 3.584196 3.385046 4.281041 4.889589 19 O 2.613643 1.455970 2.048593 2.391863 2.589758 20 O 3.623915 2.304586 2.302098 3.440923 3.832326 11 12 13 14 15 11 H 0.000000 12 C 2.159262 0.000000 13 H 2.508559 1.090853 0.000000 14 H 3.071678 1.089503 1.763303 0.000000 15 H 2.500787 1.089134 1.762137 1.762142 0.000000 16 O 2.489878 4.307095 4.490053 4.944946 4.915478 17 O 2.829177 4.465145 4.294578 5.194737 5.126032 18 H 3.751928 5.411437 5.226937 6.102219 6.085158 19 O 3.322374 2.959778 3.394241 2.660786 3.925599 20 O 4.303739 3.687936 3.817864 3.249768 4.735632 16 17 18 19 20 16 O 0.000000 17 O 1.427487 0.000000 18 H 1.874692 0.962107 0.000000 19 O 3.660645 4.175804 4.837160 0.000000 20 O 4.452635 4.665503 5.227655 1.301340 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 1 0 -1.178792 2.349414 -0.325755 2 6 0 -1.721806 1.438515 -0.082903 3 1 0 -1.835245 1.395830 0.999532 4 1 0 -2.706545 1.492346 -0.546100 5 6 0 -0.979049 0.221121 -0.600056 6 1 0 -0.856634 0.291522 -1.684319 7 6 0 0.410803 0.037267 0.026048 8 1 0 0.343611 0.054481 1.112751 9 6 0 1.150246 -1.189025 -0.470020 10 1 0 1.298445 -1.095905 -1.548818 11 1 0 0.497243 -2.047231 -0.317120 12 6 0 2.482715 -1.402863 0.235239 13 1 0 2.337428 -1.533369 1.308468 14 1 0 3.151873 -0.555827 0.087678 15 1 0 2.979896 -2.293996 -0.145426 16 8 0 -1.742713 -0.972243 -0.479873 17 8 0 -1.929481 -1.259984 0.905783 18 1 0 -2.858445 -1.039912 1.025129 19 8 0 1.201451 1.199450 -0.353499 20 8 0 1.316956 2.076847 0.600606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9254192 1.2884443 0.8890959 ********************************************************************** 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 -- -19.37456 -19.32743 -19.32279 -19.32267 -10.35971 Alpha occ. eigenvalues -- -10.35387 -10.29350 -10.28657 -10.27786 -1.30870 Alpha occ. eigenvalues -- -1.25022 -1.03808 -0.99310 -0.88079 -0.86479 Alpha occ. eigenvalues -- -0.78784 -0.71773 -0.70250 -0.64427 -0.63104 Alpha occ. eigenvalues -- -0.59988 -0.57689 -0.56820 -0.55940 -0.53750 Alpha occ. eigenvalues -- -0.52497 -0.50115 -0.49163 -0.48029 -0.45421 Alpha occ. eigenvalues -- -0.44349 -0.43666 -0.43141 -0.40709 -0.37755 Alpha occ. eigenvalues -- -0.36766 -0.35464 Alpha virt. eigenvalues -- 0.02681 0.03451 0.03665 0.04566 0.05336 Alpha virt. eigenvalues -- 0.05475 0.05788 0.06444 0.07424 0.07788 Alpha virt. eigenvalues -- 0.08118 0.08566 0.10505 0.10946 0.11176 Alpha virt. eigenvalues -- 0.11477 0.12018 0.12431 0.12869 0.13207 Alpha virt. eigenvalues -- 0.13750 0.14245 0.14404 0.14776 0.15257 Alpha virt. eigenvalues -- 0.15588 0.16564 0.16882 0.17482 0.17873 Alpha virt. eigenvalues -- 0.18206 0.18844 0.19699 0.20464 0.20597 Alpha virt. eigenvalues -- 0.20913 0.21389 0.22114 0.22715 0.23456 Alpha virt. eigenvalues -- 0.23651 0.24240 0.24709 0.24835 0.25178 Alpha virt. eigenvalues -- 0.25744 0.26197 0.26883 0.27201 0.28190 Alpha virt. eigenvalues -- 0.28820 0.29002 0.29504 0.30060 0.30872 Alpha virt. eigenvalues -- 0.31179 0.31499 0.32053 0.32769 0.33072 Alpha virt. eigenvalues -- 0.33443 0.34134 0.34908 0.35361 0.35463 Alpha virt. eigenvalues -- 0.36592 0.37257 0.37491 0.38049 0.38483 Alpha virt. eigenvalues -- 0.38909 0.39092 0.39136 0.39717 0.39880 Alpha virt. eigenvalues -- 0.40624 0.40832 0.41688 0.42333 0.42671 Alpha virt. eigenvalues -- 0.43081 0.43206 0.43977 0.44486 0.44869 Alpha virt. eigenvalues -- 0.45285 0.45518 0.45832 0.46475 0.47454 Alpha virt. eigenvalues -- 0.47842 0.48279 0.49037 0.49156 0.49622 Alpha virt. eigenvalues -- 0.50397 0.50845 0.51823 0.52443 0.52626 Alpha virt. eigenvalues -- 0.53231 0.53600 0.53998 0.54322 0.55302 Alpha virt. eigenvalues -- 0.56465 0.56822 0.57257 0.57515 0.58009 Alpha virt. eigenvalues -- 0.58904 0.59509 0.60023 0.60588 0.61587 Alpha virt. eigenvalues -- 0.62191 0.62484 0.62933 0.63683 0.66037 Alpha virt. eigenvalues -- 0.66244 0.67224 0.68061 0.68537 0.69599 Alpha virt. eigenvalues -- 0.70306 0.70581 0.71601 0.72120 0.73145 Alpha virt. eigenvalues -- 0.74627 0.75102 0.75528 0.76242 0.76411 Alpha virt. eigenvalues -- 0.77094 0.77758 0.78350 0.78752 0.79160 Alpha virt. eigenvalues -- 0.80099 0.81016 0.81393 0.81795 0.83375 Alpha virt. eigenvalues -- 0.83671 0.84140 0.85133 0.85468 0.85728 Alpha virt. eigenvalues -- 0.86926 0.87520 0.87935 0.88208 0.88589 Alpha virt. eigenvalues -- 0.89627 0.89914 0.91125 0.91899 0.92040 Alpha virt. eigenvalues -- 0.92512 0.92788 0.93436 0.94336 0.94942 Alpha virt. eigenvalues -- 0.95635 0.95924 0.96386 0.96917 0.98063 Alpha virt. eigenvalues -- 0.98722 0.99414 0.99857 0.99894 1.01347 Alpha virt. eigenvalues -- 1.01778 1.03130 1.03307 1.04098 1.04572 Alpha virt. eigenvalues -- 1.05268 1.05846 1.07077 1.07856 1.08260 Alpha virt. eigenvalues -- 1.08434 1.09321 1.09730 1.10808 1.11518 Alpha virt. eigenvalues -- 1.12116 1.13061 1.13330 1.13985 1.14819 Alpha virt. eigenvalues -- 1.15497 1.16865 1.17424 1.17981 1.18040 Alpha virt. eigenvalues -- 1.18825 1.19590 1.19942 1.20710 1.22396 Alpha virt. eigenvalues -- 1.23152 1.23804 1.24100 1.24950 1.25414 Alpha virt. eigenvalues -- 1.26414 1.26578 1.27470 1.29014 1.30252 Alpha virt. eigenvalues -- 1.31124 1.31546 1.31947 1.32889 1.33260 Alpha virt. eigenvalues -- 1.34041 1.35494 1.36737 1.37542 1.37589 Alpha virt. eigenvalues -- 1.38700 1.39597 1.40332 1.41078 1.41447 Alpha virt. eigenvalues -- 1.42625 1.42937 1.43735 1.45268 1.46312 Alpha virt. eigenvalues -- 1.47505 1.48309 1.49099 1.50459 1.51410 Alpha virt. eigenvalues -- 1.51892 1.52217 1.53010 1.53752 1.54500 Alpha virt. eigenvalues -- 1.55253 1.56300 1.56494 1.56847 1.57427 Alpha virt. eigenvalues -- 1.58158 1.58998 1.59586 1.60037 1.61237 Alpha virt. eigenvalues -- 1.61409 1.62760 1.62886 1.63810 1.64376 Alpha virt. eigenvalues -- 1.65262 1.65791 1.66864 1.68098 1.68399 Alpha virt. eigenvalues -- 1.69648 1.70108 1.70783 1.71392 1.72228 Alpha virt. eigenvalues -- 1.73618 1.73974 1.74405 1.75344 1.77380 Alpha virt. eigenvalues -- 1.77743 1.77962 1.78811 1.80182 1.81697 Alpha virt. eigenvalues -- 1.81979 1.82487 1.83207 1.83878 1.85049 Alpha virt. eigenvalues -- 1.86100 1.87614 1.87997 1.88353 1.89012 Alpha virt. eigenvalues -- 1.90209 1.92111 1.92271 1.92778 1.93747 Alpha virt. eigenvalues -- 1.94380 1.96449 1.97462 1.98489 2.00813 Alpha virt. eigenvalues -- 2.01775 2.02797 2.03517 2.05324 2.06625 Alpha virt. eigenvalues -- 2.07220 2.07582 2.08602 2.08994 2.10522 Alpha virt. eigenvalues -- 2.12097 2.12195 2.13808 2.14561 2.15727 Alpha virt. eigenvalues -- 2.15788 2.17574 2.18497 2.19235 2.19399 Alpha virt. eigenvalues -- 2.20050 2.21193 2.22768 2.23511 2.24609 Alpha virt. eigenvalues -- 2.25684 2.26840 2.28544 2.29352 2.30174 Alpha virt. eigenvalues -- 2.31146 2.31448 2.32631 2.33726 2.35967 Alpha virt. eigenvalues -- 2.36414 2.37628 2.38980 2.41171 2.41736 Alpha virt. eigenvalues -- 2.43703 2.45817 2.46423 2.47831 2.48350 Alpha virt. eigenvalues -- 2.50219 2.50492 2.51804 2.55235 2.57492 Alpha virt. eigenvalues -- 2.59265 2.60529 2.61567 2.62494 2.63540 Alpha virt. eigenvalues -- 2.67944 2.68867 2.69754 2.71694 2.74159 Alpha virt. eigenvalues -- 2.76059 2.77783 2.78546 2.79325 2.82522 Alpha virt. eigenvalues -- 2.84355 2.85118 2.86884 2.87693 2.89175 Alpha virt. eigenvalues -- 2.91679 2.92745 2.94785 2.98280 3.02074 Alpha virt. eigenvalues -- 3.03799 3.04701 3.06689 3.08639 3.10943 Alpha virt. eigenvalues -- 3.13372 3.14282 3.15989 3.16685 3.19833 Alpha virt. eigenvalues -- 3.23572 3.24044 3.26032 3.26768 3.27768 Alpha virt. eigenvalues -- 3.30303 3.30704 3.33558 3.34359 3.36376 Alpha virt. eigenvalues -- 3.39440 3.39622 3.40814 3.42914 3.43399 Alpha virt. eigenvalues -- 3.44370 3.45537 3.46202 3.48706 3.49327 Alpha virt. eigenvalues -- 3.49772 3.51022 3.51371 3.52490 3.53636 Alpha virt. eigenvalues -- 3.55986 3.56668 3.57944 3.60282 3.60802 Alpha virt. eigenvalues -- 3.63627 3.64284 3.64973 3.66138 3.66486 Alpha virt. eigenvalues -- 3.68142 3.69366 3.70823 3.72032 3.74102 Alpha virt. eigenvalues -- 3.74365 3.74848 3.76034 3.77212 3.78837 Alpha virt. eigenvalues -- 3.80318 3.82418 3.83782 3.85576 3.87247 Alpha virt. eigenvalues -- 3.88423 3.89512 3.92292 3.93343 3.95765 Alpha virt. eigenvalues -- 3.96788 3.97608 3.98127 3.99777 4.01220 Alpha virt. eigenvalues -- 4.02880 4.03955 4.05368 4.05758 4.06701 Alpha virt. eigenvalues -- 4.08022 4.09001 4.09761 4.11978 4.12767 Alpha virt. eigenvalues -- 4.13910 4.14957 4.17092 4.18156 4.19374 Alpha virt. eigenvalues -- 4.21134 4.21812 4.25374 4.26766 4.27836 Alpha virt. eigenvalues -- 4.31285 4.31954 4.32147 4.33855 4.35355 Alpha virt. eigenvalues -- 4.36896 4.38639 4.39609 4.40911 4.42792 Alpha virt. eigenvalues -- 4.44563 4.45770 4.46730 4.47730 4.50086 Alpha virt. eigenvalues -- 4.50816 4.51841 4.54407 4.55260 4.56612 Alpha virt. eigenvalues -- 4.57501 4.59944 4.60150 4.62247 4.63350 Alpha virt. eigenvalues -- 4.64661 4.65505 4.66742 4.67905 4.68697 Alpha virt. eigenvalues -- 4.70498 4.72635 4.74090 4.75822 4.79361 Alpha virt. eigenvalues -- 4.81352 4.85286 4.86000 4.88638 4.89720 Alpha virt. eigenvalues -- 4.91563 4.92755 4.94549 4.95811 4.98735 Alpha virt. eigenvalues -- 4.99772 5.00880 5.01584 5.04011 5.05032 Alpha virt. eigenvalues -- 5.06454 5.08079 5.09056 5.10468 5.11671 Alpha virt. eigenvalues -- 5.14016 5.16366 5.17576 5.18963 5.19487 Alpha virt. eigenvalues -- 5.21196 5.21413 5.22925 5.25067 5.26411 Alpha virt. eigenvalues -- 5.28873 5.30975 5.33136 5.33899 5.36679 Alpha virt. eigenvalues -- 5.39064 5.42419 5.44821 5.47100 5.48258 Alpha virt. eigenvalues -- 5.50149 5.51386 5.54337 5.57244 5.59831 Alpha virt. eigenvalues -- 5.60539 5.63049 5.63662 5.68009 5.75405 Alpha virt. eigenvalues -- 5.77053 5.79829 5.82463 5.85330 5.87603 Alpha virt. eigenvalues -- 5.91251 5.93478 5.95455 5.97392 5.98709 Alpha virt. eigenvalues -- 5.99875 6.01331 6.05229 6.08242 6.10664 Alpha virt. eigenvalues -- 6.19685 6.21035 6.24967 6.25607 6.28498 Alpha virt. eigenvalues -- 6.29615 6.31671 6.34740 6.40286 6.41708 Alpha virt. eigenvalues -- 6.44192 6.47594 6.49214 6.51947 6.56033 Alpha virt. eigenvalues -- 6.57404 6.59400 6.61516 6.64630 6.64817 Alpha virt. eigenvalues -- 6.67326 6.69151 6.71771 6.72837 6.76045 Alpha virt. eigenvalues -- 6.80098 6.83232 6.84092 6.89728 6.91896 Alpha virt. eigenvalues -- 6.92581 6.98781 6.99018 7.00021 7.01847 Alpha virt. eigenvalues -- 7.06391 7.10567 7.11375 7.15492 7.18146 Alpha virt. eigenvalues -- 7.22016 7.24250 7.26453 7.28622 7.35600 Alpha virt. eigenvalues -- 7.42768 7.48170 7.53212 7.60486 7.73464 Alpha virt. eigenvalues -- 7.81571 7.89529 7.92054 8.20942 8.32389 Alpha virt. eigenvalues -- 8.35796 13.60123 15.20178 15.39600 15.67187 Alpha virt. eigenvalues -- 17.31591 17.52835 17.64145 18.16182 19.17720 Beta occ. eigenvalues -- -19.36558 -19.32732 -19.32279 -19.30587 -10.35942 Beta occ. eigenvalues -- -10.35417 -10.29337 -10.28658 -10.27787 -1.28034 Beta occ. eigenvalues -- -1.25000 -1.03681 -0.96776 -0.87002 -0.86191 Beta occ. eigenvalues -- -0.78214 -0.71699 -0.69990 -0.63680 -0.61885 Beta occ. eigenvalues -- -0.57956 -0.57168 -0.55837 -0.55278 -0.52975 Beta occ. eigenvalues -- -0.49957 -0.49202 -0.48606 -0.47687 -0.45367 Beta occ. eigenvalues -- -0.44063 -0.43554 -0.42824 -0.39856 -0.36937 Beta occ. eigenvalues -- -0.34822 Beta virt. eigenvalues -- -0.03171 0.02695 0.03460 0.03670 0.04599 Beta virt. eigenvalues -- 0.05343 0.05491 0.05821 0.06455 0.07448 Beta virt. eigenvalues -- 0.07799 0.08134 0.08625 0.10528 0.10984 Beta virt. eigenvalues -- 0.11193 0.11480 0.12104 0.12460 0.12886 Beta virt. eigenvalues -- 0.13238 0.13788 0.14278 0.14749 0.14797 Beta virt. eigenvalues -- 0.15369 0.15613 0.16659 0.16918 0.17518 Beta virt. eigenvalues -- 0.17978 0.18220 0.18867 0.19705 0.20527 Beta virt. eigenvalues -- 0.20671 0.21123 0.21644 0.22321 0.22799 Beta virt. eigenvalues -- 0.23538 0.24092 0.24285 0.24713 0.24852 Beta virt. eigenvalues -- 0.25222 0.25886 0.26415 0.26997 0.27273 Beta virt. eigenvalues -- 0.28288 0.28965 0.29046 0.29591 0.30075 Beta virt. eigenvalues -- 0.30898 0.31231 0.31580 0.32157 0.32856 Beta virt. eigenvalues -- 0.33102 0.33511 0.34177 0.34974 0.35407 Beta virt. eigenvalues -- 0.35516 0.36620 0.37332 0.37526 0.38100 Beta virt. eigenvalues -- 0.38580 0.38949 0.39130 0.39162 0.39730 Beta virt. eigenvalues -- 0.39938 0.40664 0.40908 0.41695 0.42343 Beta virt. eigenvalues -- 0.42704 0.43123 0.43248 0.43990 0.44556 Beta virt. eigenvalues -- 0.44903 0.45292 0.45587 0.45848 0.46491 Beta virt. eigenvalues -- 0.47453 0.47860 0.48332 0.49047 0.49169 Beta virt. eigenvalues -- 0.49666 0.50427 0.50852 0.51843 0.52500 Beta virt. eigenvalues -- 0.52661 0.53311 0.53619 0.54067 0.54346 Beta virt. eigenvalues -- 0.55350 0.56489 0.56856 0.57289 0.57612 Beta virt. eigenvalues -- 0.58061 0.58923 0.59541 0.60068 0.60604 Beta virt. eigenvalues -- 0.61614 0.62230 0.62614 0.62974 0.63723 Beta virt. eigenvalues -- 0.66067 0.66289 0.67272 0.68105 0.68616 Beta virt. eigenvalues -- 0.69735 0.70368 0.70758 0.71615 0.72233 Beta virt. eigenvalues -- 0.73210 0.74668 0.75126 0.75661 0.76304 Beta virt. eigenvalues -- 0.76425 0.77143 0.77800 0.78478 0.78789 Beta virt. eigenvalues -- 0.79425 0.80144 0.81056 0.81547 0.81951 Beta virt. eigenvalues -- 0.83482 0.83683 0.84226 0.85177 0.85518 Beta virt. eigenvalues -- 0.85755 0.87028 0.87611 0.88018 0.88284 Beta virt. eigenvalues -- 0.88632 0.89695 0.90011 0.91166 0.92017 Beta virt. eigenvalues -- 0.92285 0.92599 0.92829 0.93467 0.94385 Beta virt. eigenvalues -- 0.94985 0.95747 0.95941 0.96430 0.96966 Beta virt. eigenvalues -- 0.98225 0.98775 0.99475 0.99908 0.99956 Beta virt. eigenvalues -- 1.01472 1.01850 1.03141 1.03502 1.04137 Beta virt. eigenvalues -- 1.04684 1.05304 1.05849 1.07140 1.07930 Beta virt. eigenvalues -- 1.08363 1.08473 1.09384 1.09800 1.10857 Beta virt. eigenvalues -- 1.11604 1.12249 1.13114 1.13366 1.14029 Beta virt. eigenvalues -- 1.14894 1.15515 1.16874 1.17432 1.18029 Beta virt. eigenvalues -- 1.18103 1.18866 1.19640 1.19987 1.20751 Beta virt. eigenvalues -- 1.22476 1.23234 1.23856 1.24158 1.24969 Beta virt. eigenvalues -- 1.25456 1.26554 1.26640 1.27582 1.29050 Beta virt. eigenvalues -- 1.30351 1.31172 1.31604 1.32002 1.32942 Beta virt. eigenvalues -- 1.33302 1.34102 1.35590 1.36860 1.37622 Beta virt. eigenvalues -- 1.37795 1.38815 1.39680 1.40454 1.41138 Beta virt. eigenvalues -- 1.41643 1.42683 1.43052 1.43785 1.45326 Beta virt. eigenvalues -- 1.46387 1.47583 1.48410 1.49221 1.50509 Beta virt. eigenvalues -- 1.51507 1.51926 1.52267 1.53094 1.53820 Beta virt. eigenvalues -- 1.54544 1.55381 1.56384 1.56562 1.56981 Beta virt. eigenvalues -- 1.57509 1.58302 1.59096 1.59651 1.60081 Beta virt. eigenvalues -- 1.61333 1.61524 1.62775 1.62905 1.63909 Beta virt. eigenvalues -- 1.64431 1.65294 1.65850 1.66898 1.68201 Beta virt. eigenvalues -- 1.68464 1.69797 1.70155 1.70843 1.71443 Beta virt. eigenvalues -- 1.72312 1.73690 1.74013 1.74472 1.75403 Beta virt. eigenvalues -- 1.77426 1.77819 1.78061 1.78886 1.80258 Beta virt. eigenvalues -- 1.81779 1.82028 1.82591 1.83256 1.84084 Beta virt. eigenvalues -- 1.85110 1.86201 1.87722 1.88047 1.88453 Beta virt. eigenvalues -- 1.89049 1.90260 1.92203 1.92375 1.92814 Beta virt. eigenvalues -- 1.93863 1.94479 1.96574 1.97582 1.98663 Beta virt. eigenvalues -- 2.00858 2.01917 2.02889 2.03756 2.05438 Beta virt. eigenvalues -- 2.06872 2.07510 2.07722 2.08841 2.09213 Beta virt. eigenvalues -- 2.10612 2.12206 2.12484 2.14168 2.14806 Beta virt. eigenvalues -- 2.16074 2.16199 2.17895 2.18792 2.19376 Beta virt. eigenvalues -- 2.19971 2.20327 2.21511 2.23206 2.23862 Beta virt. eigenvalues -- 2.24866 2.26184 2.27078 2.28865 2.29666 Beta virt. eigenvalues -- 2.30516 2.31536 2.31859 2.33132 2.34107 Beta virt. eigenvalues -- 2.36102 2.36585 2.37868 2.39539 2.41345 Beta virt. eigenvalues -- 2.42032 2.43882 2.46076 2.46618 2.48235 Beta virt. eigenvalues -- 2.48685 2.50494 2.50956 2.52150 2.55642 Beta virt. eigenvalues -- 2.57651 2.59460 2.60877 2.61673 2.62719 Beta virt. eigenvalues -- 2.63769 2.68187 2.69042 2.70157 2.71893 Beta virt. eigenvalues -- 2.74390 2.76288 2.77927 2.78813 2.79536 Beta virt. eigenvalues -- 2.82988 2.84486 2.85209 2.87077 2.87898 Beta virt. eigenvalues -- 2.89305 2.91904 2.92923 2.94943 2.98606 Beta virt. eigenvalues -- 3.02314 3.04149 3.05015 3.06861 3.08854 Beta virt. eigenvalues -- 3.11176 3.13571 3.14608 3.16073 3.16781 Beta virt. eigenvalues -- 3.19986 3.23656 3.24130 3.26185 3.27286 Beta virt. eigenvalues -- 3.27917 3.30690 3.30940 3.33760 3.34644 Beta virt. eigenvalues -- 3.36549 3.39590 3.39869 3.40993 3.43227 Beta virt. eigenvalues -- 3.43647 3.44453 3.45610 3.46336 3.48843 Beta virt. eigenvalues -- 3.49406 3.49882 3.51054 3.51466 3.52715 Beta virt. eigenvalues -- 3.53735 3.56068 3.56738 3.57980 3.60323 Beta virt. eigenvalues -- 3.60952 3.63656 3.64333 3.65041 3.66289 Beta virt. eigenvalues -- 3.66530 3.68228 3.69390 3.70883 3.72092 Beta virt. eigenvalues -- 3.74124 3.74417 3.74891 3.76086 3.77247 Beta virt. eigenvalues -- 3.78894 3.80366 3.82497 3.83832 3.85626 Beta virt. eigenvalues -- 3.87274 3.88555 3.89584 3.92338 3.93438 Beta virt. eigenvalues -- 3.95818 3.96872 3.97691 3.98221 3.99835 Beta virt. eigenvalues -- 4.01297 4.02965 4.04051 4.05448 4.05835 Beta virt. eigenvalues -- 4.06863 4.08103 4.09165 4.09805 4.12080 Beta virt. eigenvalues -- 4.12860 4.13996 4.15101 4.17147 4.18326 Beta virt. eigenvalues -- 4.19461 4.21177 4.21845 4.25425 4.26979 Beta virt. eigenvalues -- 4.28017 4.31410 4.32076 4.32423 4.33925 Beta virt. eigenvalues -- 4.35401 4.37024 4.38980 4.39774 4.41117 Beta virt. eigenvalues -- 4.42933 4.44618 4.45831 4.46852 4.47909 Beta virt. eigenvalues -- 4.50222 4.51461 4.51929 4.54492 4.55370 Beta virt. eigenvalues -- 4.57103 4.57854 4.60225 4.60375 4.62342 Beta virt. eigenvalues -- 4.63489 4.65151 4.65589 4.67941 4.68720 Beta virt. eigenvalues -- 4.69174 4.70601 4.72817 4.74157 4.75967 Beta virt. eigenvalues -- 4.79674 4.81521 4.85620 4.86310 4.88785 Beta virt. eigenvalues -- 4.89765 4.91591 4.93316 4.94647 4.95905 Beta virt. eigenvalues -- 4.98815 4.99842 5.01142 5.01669 5.04053 Beta virt. eigenvalues -- 5.05141 5.06538 5.08160 5.09105 5.10586 Beta virt. eigenvalues -- 5.11740 5.14060 5.16454 5.17598 5.19003 Beta virt. eigenvalues -- 5.19543 5.21225 5.21536 5.22980 5.25110 Beta virt. eigenvalues -- 5.26503 5.29054 5.31048 5.33177 5.33967 Beta virt. eigenvalues -- 5.36724 5.39100 5.42464 5.44952 5.47129 Beta virt. eigenvalues -- 5.48344 5.50236 5.51455 5.54393 5.57271 Beta virt. eigenvalues -- 5.59896 5.60603 5.63092 5.63752 5.68042 Beta virt. eigenvalues -- 5.75728 5.77118 5.79886 5.83336 5.85402 Beta virt. eigenvalues -- 5.87704 5.91429 5.93529 5.95662 5.98216 Beta virt. eigenvalues -- 5.99552 6.00083 6.02388 6.05805 6.08521 Beta virt. eigenvalues -- 6.10995 6.19762 6.22434 6.25968 6.27120 Beta virt. eigenvalues -- 6.30531 6.32750 6.33344 6.34900 6.40667 Beta virt. eigenvalues -- 6.42288 6.46155 6.48212 6.49299 6.52405 Beta virt. eigenvalues -- 6.56230 6.58903 6.59866 6.62489 6.65000 Beta virt. eigenvalues -- 6.66123 6.69205 6.69987 6.72010 6.74899 Beta virt. eigenvalues -- 6.76392 6.80227 6.87716 6.89215 6.89780 Beta virt. eigenvalues -- 6.92095 6.94064 6.99026 7.00199 7.01697 Beta virt. eigenvalues -- 7.02787 7.07471 7.11275 7.12221 7.16351 Beta virt. eigenvalues -- 7.22051 7.23763 7.25403 7.27051 7.30842 Beta virt. eigenvalues -- 7.36049 7.44177 7.49194 7.55137 7.60554 Beta virt. eigenvalues -- 7.73512 7.81684 7.90543 7.93148 8.20954 Beta virt. eigenvalues -- 8.33375 8.35843 13.62895 15.20411 15.39689 Beta virt. eigenvalues -- 15.68238 17.31621 17.52870 17.64150 18.16195 Beta virt. eigenvalues -- 19.17738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369844 0.417358 -0.020563 -0.000851 -0.025708 -0.018743 2 C 0.417358 6.398980 0.377581 0.427030 -0.269317 -0.205914 3 H -0.020563 0.377581 0.427102 0.000602 -0.031282 0.004702 4 H -0.000851 0.427030 0.000602 0.356055 -0.027291 -0.008145 5 C -0.025708 -0.269317 -0.031282 -0.027291 6.032741 0.273757 6 H -0.018743 -0.205914 0.004702 -0.008145 0.273757 0.753277 7 C 0.017370 0.107359 -0.039819 0.000086 -0.088102 -0.190293 8 H 0.010595 -0.055108 -0.038551 -0.004562 -0.019421 -0.012884 9 C 0.002252 -0.014095 0.006213 -0.000904 0.015584 0.029709 10 H 0.002606 0.008452 -0.000676 -0.000335 -0.011486 -0.059177 11 H -0.000832 0.001502 0.002029 0.000202 0.007132 0.016457 12 C 0.000185 -0.003853 0.001185 -0.000347 -0.013555 0.001584 13 H -0.000424 0.000006 0.000634 0.000171 0.002707 -0.000024 14 H 0.000072 -0.000110 0.000099 -0.000066 0.004045 0.002457 15 H 0.000120 0.000748 0.000051 -0.000042 -0.001495 -0.000898 16 O 0.000754 0.045115 0.005014 0.004927 -0.309807 -0.021631 17 O -0.003699 -0.020396 0.023076 0.001743 -0.063424 0.016828 18 H 0.000321 0.004219 0.004834 0.002256 -0.002562 0.001134 19 O -0.024008 -0.017827 0.001683 0.002364 0.006952 0.047677 20 O -0.006059 -0.004256 0.011861 -0.001905 -0.002392 0.008420 7 8 9 10 11 12 1 H 0.017370 0.010595 0.002252 0.002606 -0.000832 0.000185 2 C 0.107359 -0.055108 -0.014095 0.008452 0.001502 -0.003853 3 H -0.039819 -0.038551 0.006213 -0.000676 0.002029 0.001185 4 H 0.000086 -0.004562 -0.000904 -0.000335 0.000202 -0.000347 5 C -0.088102 -0.019421 0.015584 -0.011486 0.007132 -0.013555 6 H -0.190293 -0.012884 0.029709 -0.059177 0.016457 0.001584 7 C 5.720555 0.181647 -0.254466 -0.008144 -0.055570 -0.013588 8 H 0.181647 0.728737 -0.109858 0.026774 -0.016408 -0.022400 9 C -0.254466 -0.109858 6.082634 0.392434 0.421330 0.006061 10 H -0.008144 0.026774 0.392434 0.559640 -0.044913 -0.053106 11 H -0.055570 -0.016408 0.421330 -0.044913 0.395200 -0.011841 12 C -0.013588 -0.022400 0.006061 -0.053106 -0.011841 5.930686 13 H 0.006933 -0.013024 0.013526 0.001146 -0.003056 0.369885 14 H -0.011771 -0.005904 0.012623 -0.016992 0.006981 0.382539 15 H -0.016184 -0.003084 -0.020194 -0.001210 -0.006923 0.429150 16 O 0.067285 0.002461 0.027757 0.020385 -0.024723 0.002000 17 O -0.048297 -0.013217 0.007479 -0.004957 -0.000700 -0.004774 18 H 0.001167 -0.002687 0.004245 0.000009 0.001629 0.000155 19 O -0.033745 -0.066661 0.003381 -0.001904 0.000863 0.008993 20 O -0.108534 0.027023 -0.018736 0.000537 -0.000464 0.012856 13 14 15 16 17 18 1 H -0.000424 0.000072 0.000120 0.000754 -0.003699 0.000321 2 C 0.000006 -0.000110 0.000748 0.045115 -0.020396 0.004219 3 H 0.000634 0.000099 0.000051 0.005014 0.023076 0.004834 4 H 0.000171 -0.000066 -0.000042 0.004927 0.001743 0.002256 5 C 0.002707 0.004045 -0.001495 -0.309807 -0.063424 -0.002562 6 H -0.000024 0.002457 -0.000898 -0.021631 0.016828 0.001134 7 C 0.006933 -0.011771 -0.016184 0.067285 -0.048297 0.001167 8 H -0.013024 -0.005904 -0.003084 0.002461 -0.013217 -0.002687 9 C 0.013526 0.012623 -0.020194 0.027757 0.007479 0.004245 10 H 0.001146 -0.016992 -0.001210 0.020385 -0.004957 0.000009 11 H -0.003056 0.006981 -0.006923 -0.024723 -0.000700 0.001629 12 C 0.369885 0.382539 0.429150 0.002000 -0.004774 0.000155 13 H 0.363757 0.010183 -0.011303 -0.001527 0.001510 -0.000292 14 H 0.010183 0.360111 -0.016915 -0.000865 0.000461 0.000032 15 H -0.011303 -0.016915 0.388507 0.000512 -0.000118 0.000025 16 O -0.001527 -0.000865 0.000512 8.882693 -0.209661 0.027287 17 O 0.001510 0.000461 -0.000118 -0.209661 8.422897 0.159897 18 H -0.000292 0.000032 0.000025 0.027287 0.159897 0.674175 19 O 0.004609 -0.013251 0.000902 0.004813 0.010156 -0.001303 20 O 0.000807 0.004667 -0.002043 -0.001459 0.001189 0.000130 19 20 1 H -0.024008 -0.006059 2 C -0.017827 -0.004256 3 H 0.001683 0.011861 4 H 0.002364 -0.001905 5 C 0.006952 -0.002392 6 H 0.047677 0.008420 7 C -0.033745 -0.108534 8 H -0.066661 0.027023 9 C 0.003381 -0.018736 10 H -0.001904 0.000537 11 H 0.000863 -0.000464 12 C 0.008993 0.012856 13 H 0.004609 0.000807 14 H -0.013251 0.004667 15 H 0.000902 -0.002043 16 O 0.004813 -0.001459 17 O 0.010156 0.001189 18 H -0.001303 0.000130 19 O 8.614826 -0.289974 20 O -0.289974 8.760261 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002370 -0.004527 -0.001329 0.000374 0.004058 -0.000439 2 C -0.004527 0.013845 0.000917 0.001424 -0.005955 0.000742 3 H -0.001329 0.000917 0.001446 0.000367 -0.004428 -0.000329 4 H 0.000374 0.001424 0.000367 -0.002213 0.000557 0.000328 5 C 0.004058 -0.005955 -0.004428 0.000557 0.044151 -0.015372 6 H -0.000439 0.000742 -0.000329 0.000328 -0.015372 -0.007064 7 C 0.000090 -0.002670 0.002486 -0.000979 -0.014981 0.016129 8 H -0.001014 -0.002179 0.001415 0.000445 0.007448 0.003013 9 C -0.000575 0.000451 0.000339 0.000085 0.001691 0.002396 10 H -0.000127 -0.000671 0.000120 -0.000026 0.009251 0.004225 11 H 0.000016 0.000197 -0.000024 0.000004 -0.005852 -0.001405 12 C -0.000030 0.000120 0.000053 -0.000010 -0.000879 0.000040 13 H 0.000008 -0.000057 0.000003 -0.000018 0.000906 0.000063 14 H 0.000014 -0.000044 -0.000010 -0.000001 -0.000829 -0.000080 15 H -0.000015 0.000106 -0.000006 0.000015 0.000562 -0.000079 16 O -0.000197 0.001702 -0.000076 -0.000198 -0.000578 0.000387 17 O 0.000150 -0.000145 0.000119 -0.000191 0.001142 0.000301 18 H -0.000050 -0.000132 0.000015 0.000095 0.000051 0.000166 19 O -0.001456 0.006207 -0.000440 0.000130 -0.019323 -0.006624 20 O 0.002109 -0.000140 -0.000221 0.000075 0.001455 0.000873 7 8 9 10 11 12 1 H 0.000090 -0.001014 -0.000575 -0.000127 0.000016 -0.000030 2 C -0.002670 -0.002179 0.000451 -0.000671 0.000197 0.000120 3 H 0.002486 0.001415 0.000339 0.000120 -0.000024 0.000053 4 H -0.000979 0.000445 0.000085 -0.000026 0.000004 -0.000010 5 C -0.014981 0.007448 0.001691 0.009251 -0.005852 -0.000879 6 H 0.016129 0.003013 0.002396 0.004225 -0.001405 0.000040 7 C 0.058117 -0.003864 -0.075329 -0.004967 0.017576 -0.002128 8 H -0.003864 0.000221 0.002582 -0.001080 0.000056 -0.000074 9 C -0.075329 0.002582 0.074019 0.003558 -0.015512 0.003185 10 H -0.004967 -0.001080 0.003558 -0.011519 0.003141 0.000289 11 H 0.017576 0.000056 -0.015512 0.003141 0.003427 -0.000564 12 C -0.002128 -0.000074 0.003185 0.000289 -0.000564 0.004406 13 H 0.002041 0.000745 -0.003251 0.000195 0.000567 -0.002089 14 H 0.007098 0.000828 -0.005154 0.000467 0.001404 -0.000492 15 H -0.012815 -0.000526 0.010185 0.000363 -0.004026 0.000460 16 O -0.000886 -0.001692 -0.004953 -0.001078 0.002013 0.000356 17 O -0.000890 -0.000269 0.000342 -0.000054 -0.000244 -0.000068 18 H -0.000157 0.000231 0.000083 -0.000013 -0.000013 -0.000040 19 O 0.004298 -0.008636 0.021993 -0.003197 -0.001152 -0.004856 20 O 0.000004 0.002045 -0.007300 -0.000144 0.000407 0.003081 13 14 15 16 17 18 1 H 0.000008 0.000014 -0.000015 -0.000197 0.000150 -0.000050 2 C -0.000057 -0.000044 0.000106 0.001702 -0.000145 -0.000132 3 H 0.000003 -0.000010 -0.000006 -0.000076 0.000119 0.000015 4 H -0.000018 -0.000001 0.000015 -0.000198 -0.000191 0.000095 5 C 0.000906 -0.000829 0.000562 -0.000578 0.001142 0.000051 6 H 0.000063 -0.000080 -0.000079 0.000387 0.000301 0.000166 7 C 0.002041 0.007098 -0.012815 -0.000886 -0.000890 -0.000157 8 H 0.000745 0.000828 -0.000526 -0.001692 -0.000269 0.000231 9 C -0.003251 -0.005154 0.010185 -0.004953 0.000342 0.000083 10 H 0.000195 0.000467 0.000363 -0.001078 -0.000054 -0.000013 11 H 0.000567 0.001404 -0.004026 0.002013 -0.000244 -0.000013 12 C -0.002089 -0.000492 0.000460 0.000356 -0.000068 -0.000040 13 H 0.003300 0.000865 -0.003883 0.000043 0.000051 -0.000002 14 H 0.000865 0.003626 -0.005457 0.000181 -0.000021 0.000000 15 H -0.003883 -0.005457 0.013132 -0.000369 0.000044 0.000005 16 O 0.000043 0.000181 -0.000369 0.008226 -0.000521 -0.000100 17 O 0.000051 -0.000021 0.000044 -0.000521 0.000160 -0.000129 18 H -0.000002 0.000000 0.000005 -0.000100 -0.000129 0.000112 19 O -0.000611 -0.006273 0.004149 0.002306 0.000129 -0.000069 20 O 0.000632 0.002103 -0.001141 -0.000807 -0.000055 0.000052 19 20 1 H -0.001456 0.002109 2 C 0.006207 -0.000140 3 H -0.000440 -0.000221 4 H 0.000130 0.000075 5 C -0.019323 0.001455 6 H -0.006624 0.000873 7 C 0.004298 0.000004 8 H -0.008636 0.002045 9 C 0.021993 -0.007300 10 H -0.003197 -0.000144 11 H -0.001152 0.000407 12 C -0.004856 0.003081 13 H -0.000611 0.000632 14 H -0.006273 0.002103 15 H 0.004149 -0.001141 16 O 0.002306 -0.000807 17 O 0.000129 -0.000055 18 H -0.000069 0.000052 19 O 0.475000 -0.166732 20 O -0.166732 0.865583 Mulliken charges and spin densities: 1 2 1 H 0.279411 -0.005309 2 C -1.197472 0.009190 3 H 0.264228 0.000417 4 H 0.249013 0.000266 5 C 0.522926 0.003075 6 H 0.361708 -0.002729 7 C 0.766111 -0.011828 8 H 0.406532 -0.000303 9 C -0.606975 0.008838 10 H 0.190918 -0.001266 11 H 0.312106 0.000016 12 C -1.021816 0.000760 13 H 0.253776 -0.000492 14 H 0.281603 -0.001774 15 H 0.260395 0.000704 16 O -0.521329 0.003758 17 O -0.275992 -0.000149 18 H 0.125331 0.000105 19 O -0.258545 0.294843 20 O -0.391928 0.701879 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.404820 0.004564 5 C 0.884633 0.000346 7 C 1.172643 -0.012131 9 C -0.103951 0.007588 12 C -0.226042 -0.000803 16 O -0.521329 0.003758 17 O -0.150661 -0.000044 19 O -0.258545 0.294843 20 O -0.391928 0.701879 Electronic spatial extent (au): = 1360.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8992 Y= -0.8869 Z= -0.2377 Tot= 2.1095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1340 YY= -60.4772 ZZ= -53.7716 XY= -6.1068 XZ= -2.7630 YZ= -1.4836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6602 YY= -5.6829 ZZ= 1.0227 XY= -6.1068 XZ= -2.7630 YZ= -1.4836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.6187 YYY= -3.3606 ZZZ= 1.3092 XYY= -5.7555 XXY= -6.1889 XXZ= 10.3952 XZZ= -5.2705 YZZ= 0.5478 YYZ= -2.2259 XYZ= 2.8677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.4128 YYYY= -618.9980 ZZZZ= -160.0311 XXXY= 42.2481 XXXZ= -42.1273 YYYX= 4.0206 YYYZ= -2.8215 ZZZX= -7.0556 ZZZY= -2.0122 XXYY= -264.5409 XXZZ= -174.9610 YYZZ= -132.1017 XXYZ= -11.2057 YYXZ= -6.1220 ZZXY= 8.3703 N-N= 5.067425614805D+02 E-N=-2.180396715757D+03 KE= 4.950153921994D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.06463 -0.02306 -0.02156 2 C(13) 0.00041 0.46060 0.16435 0.15364 3 H(1) 0.00026 1.14343 0.40801 0.38141 4 H(1) 0.00036 1.62301 0.57913 0.54138 5 C(13) 0.01475 16.57686 5.91504 5.52945 6 H(1) -0.00012 -0.52515 -0.18739 -0.17517 7 C(13) -0.01027 -11.54129 -4.11822 -3.84976 8 H(1) 0.00049 2.16825 0.77368 0.72325 9 C(13) 0.00542 6.09401 2.17450 2.03274 10 H(1) -0.00014 -0.61756 -0.22036 -0.20599 11 H(1) 0.00018 0.81741 0.29167 0.27266 12 C(13) -0.00043 -0.48804 -0.17414 -0.16279 13 H(1) 0.00013 0.58246 0.20784 0.19429 14 H(1) -0.00001 -0.05100 -0.01820 -0.01701 15 H(1) 0.00002 0.11163 0.03983 0.03724 16 O(17) 0.00078 -0.47578 -0.16977 -0.15870 17 O(17) 0.00001 -0.00380 -0.00136 -0.00127 18 H(1) 0.00002 0.10262 0.03662 0.03423 19 O(17) 0.04180 -25.33943 -9.04174 -8.45232 20 O(17) 0.03965 -24.03856 -8.57756 -8.01840 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.012333 -0.006285 -0.006048 2 Atom 0.009488 -0.005320 -0.004168 3 Atom 0.006779 -0.003607 -0.003172 4 Atom 0.003900 -0.001966 -0.001935 5 Atom 0.018404 -0.009133 -0.009271 6 Atom 0.001522 -0.002655 0.001133 7 Atom 0.001517 0.010172 -0.011689 8 Atom -0.003974 0.008732 -0.004759 9 Atom -0.008628 0.016411 -0.007783 10 Atom -0.004563 0.005047 -0.000484 11 Atom -0.001881 0.004620 -0.002739 12 Atom -0.002354 0.005824 -0.003470 13 Atom -0.002361 0.004142 -0.001780 14 Atom 0.001509 0.003820 -0.005330 15 Atom -0.000891 0.002666 -0.001775 16 Atom 0.016792 -0.006922 -0.009870 17 Atom 0.001736 0.000852 -0.002587 18 Atom 0.001061 -0.000150 -0.000911 19 Atom 0.891894 -0.278720 -0.613175 20 Atom 1.676052 -0.588581 -1.087471 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004335 0.005384 0.000124 2 Atom 0.001163 0.001558 0.000609 3 Atom 0.001796 -0.002767 -0.000007 4 Atom 0.000300 0.001087 0.000173 5 Atom 0.002341 0.010697 0.000757 6 Atom 0.004114 0.006052 0.003002 7 Atom 0.009013 -0.001197 -0.001380 8 Atom 0.010621 -0.005872 -0.009116 9 Atom -0.002616 -0.000896 0.006644 10 Atom -0.000227 -0.000214 0.005905 11 Atom 0.001725 -0.000008 0.000580 12 Atom -0.003572 -0.000326 -0.000892 13 Atom -0.002200 0.000969 -0.002373 14 Atom -0.008074 0.000398 0.000297 15 Atom -0.001888 -0.000081 0.000302 16 Atom 0.013220 0.005136 0.001695 17 Atom 0.002782 -0.000773 -0.000066 18 Atom 0.001486 -0.000594 -0.000312 19 Atom -0.923716 0.633991 -0.379809 20 Atom -1.713119 1.144627 -0.640724 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.566 -1.629 -1.523 -0.3137 -0.6368 0.7044 1 H(1) Bbb -0.0061 -3.235 -1.154 -1.079 -0.0191 0.7459 0.6658 Bcc 0.0146 7.801 2.784 2.602 0.9493 -0.1954 0.2461 Baa -0.0056 -0.751 -0.268 -0.251 -0.0348 0.9325 -0.3595 2 C(13) Bbb -0.0042 -0.559 -0.199 -0.186 -0.1356 0.3520 0.9261 Bcc 0.0098 1.310 0.467 0.437 0.9901 0.0810 0.1142 Baa -0.0043 -2.305 -0.823 -0.769 -0.2779 0.6929 -0.6653 3 H(1) Bbb -0.0034 -1.837 -0.655 -0.613 0.0673 0.7049 0.7061 Bcc 0.0078 4.142 1.478 1.382 0.9582 0.1515 -0.2426 Baa -0.0022 -1.171 -0.418 -0.391 -0.1307 -0.4833 0.8657 4 H(1) Bbb -0.0019 -1.024 -0.365 -0.341 -0.1324 0.8738 0.4678 Bcc 0.0041 2.195 0.783 0.732 0.9825 0.0535 0.1782 Baa -0.0129 -1.734 -0.619 -0.578 -0.3238 0.0111 0.9460 5 C(13) Bbb -0.0093 -1.251 -0.447 -0.417 -0.0704 0.9969 -0.0358 Bcc 0.0222 2.986 1.065 0.996 0.9435 0.0782 0.3221 Baa -0.0054 -2.878 -1.027 -0.960 0.6763 -0.6623 -0.3226 6 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 -0.2921 -0.6431 0.7079 Bcc 0.0095 5.060 1.806 1.688 0.6763 0.3846 0.6283 Baa -0.0118 -1.586 -0.566 -0.529 0.0654 0.0358 0.9972 7 C(13) Bbb -0.0041 -0.556 -0.198 -0.185 0.8441 -0.5349 -0.0361 Bcc 0.0160 2.142 0.764 0.714 0.5322 0.8441 -0.0652 Baa -0.0104 -5.540 -1.977 -1.848 0.8266 -0.2104 0.5219 8 H(1) Bbb -0.0092 -4.903 -1.750 -1.636 -0.3271 0.5752 0.7498 Bcc 0.0196 10.444 3.727 3.484 0.4579 0.7905 -0.4067 Baa -0.0096 -1.283 -0.458 -0.428 0.3148 -0.2054 0.9267 9 C(13) Bbb -0.0088 -1.186 -0.423 -0.396 0.9437 0.1721 -0.2824 Bcc 0.0184 2.469 0.881 0.823 -0.1015 0.9634 0.2480 Baa -0.0046 -2.444 -0.872 -0.815 0.9850 -0.0728 0.1565 10 H(1) Bbb -0.0042 -2.256 -0.805 -0.753 -0.1711 -0.5321 0.8292 Bcc 0.0088 4.700 1.677 1.568 -0.0229 0.8436 0.5365 Baa -0.0028 -1.506 -0.537 -0.502 0.2523 -0.1331 0.9584 11 H(1) Bbb -0.0023 -1.210 -0.432 -0.404 0.9375 -0.2116 -0.2762 Bcc 0.0051 2.715 0.969 0.906 0.2396 0.9683 0.0714 Baa -0.0042 -0.568 -0.203 -0.189 0.6926 0.3041 0.6541 12 C(13) Bbb -0.0030 -0.400 -0.143 -0.134 -0.6324 -0.1802 0.7534 Bcc 0.0072 0.968 0.345 0.323 -0.3470 0.9354 -0.0675 Baa -0.0031 -1.673 -0.597 -0.558 0.9076 0.1460 -0.3936 13 H(1) Bbb -0.0026 -1.362 -0.486 -0.454 0.3078 0.4061 0.8604 Bcc 0.0057 3.035 1.083 1.012 -0.2855 0.9021 -0.3236 Baa -0.0059 -3.154 -1.126 -1.052 -0.5764 -0.4980 0.6479 14 H(1) Bbb -0.0049 -2.619 -0.935 -0.874 0.4884 0.4258 0.7617 Bcc 0.0108 5.773 2.060 1.926 -0.6552 0.7555 -0.0022 Baa -0.0018 -0.967 -0.345 -0.323 -0.3380 -0.2044 0.9187 15 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 0.8541 0.3434 0.3906 Bcc 0.0035 1.867 0.666 0.623 -0.3953 0.9167 0.0585 Baa -0.0130 0.937 0.334 0.313 -0.4283 0.8730 0.2334 16 O(17) Bbb -0.0106 0.767 0.274 0.256 -0.0453 -0.2787 0.9593 Bcc 0.0236 -1.705 -0.608 -0.569 0.9025 0.4003 0.1590 Baa -0.0028 0.203 0.072 0.068 0.2804 -0.1965 0.9396 17 O(17) Bbb -0.0014 0.099 0.035 0.033 -0.5837 0.7421 0.3294 Bcc 0.0042 -0.302 -0.108 -0.101 0.7620 0.6408 -0.0934 Baa -0.0012 -0.633 -0.226 -0.211 -0.5712 0.6808 -0.4586 18 H(1) Bbb -0.0010 -0.542 -0.194 -0.181 -0.1059 0.4929 0.8636 Bcc 0.0022 1.176 0.420 0.392 0.8140 0.5419 -0.2094 Baa -0.8637 62.498 22.301 20.847 -0.1040 0.4209 0.9011 19 O(17) Bbb -0.7783 56.318 20.096 18.786 0.5466 0.7811 -0.3018 Bcc 1.6420 -118.816 -42.397 -39.633 0.8309 -0.4612 0.3113 Baa -1.5294 110.669 39.489 36.915 0.1656 0.7431 0.6484 20 O(17) Bbb -1.4870 107.598 38.394 35.891 -0.5196 -0.4931 0.6978 Bcc 3.0164 -218.266 -77.883 -72.806 0.8382 -0.4524 0.3044 --------------------------------------------------------------------------------- 1\1\GINC-NODE373\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.153616 6545,2.3599105204,-0.3146746615\C,-1.7086894106,1.4545429911,-0.078494 0126\H,-1.8231968028,1.4056889109,1.0035671838\H,-2.6924137995,1.52461 44537,-0.5416757902\C,-0.9817755194,0.2311686054,-0.6039801606\H,-0.85 79272208,0.3076301305,-1.6876697484\C,0.4052365984,0.0246005861,0.0213 380542\H,0.3377590442,0.0349986764,1.1081095806\C,1.1287099384,-1.2077 767697,-0.483127122\H,1.2786362541,-1.1089764134,-1.5611813322\H,0.464 3931626,-2.0583720559,-0.3365662422\C,2.4579120301,-1.4441313428,0.221 1092194\H,2.3104069134,-1.5803117363,1.2933298739\H,3.1382324017,-0.60 49553513,0.0798138278\H,2.9435004793,-2.3390145807,-0.165673287\O,-1.7 611403613,-0.9528588798,-0.4925536926\O,-1.9523405874,-1.247923581,0.8 909561513\H,-2.8783841118,-1.0164904459,1.011502834\O,1.2112957587,1.1 789312847,-0.3496570062\O,1.3378848872,2.0479509977,0.6106893307\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8623554\S2=0.754677\S2-1=0.\S2A =0.750014\RMSD=7.657e-09\RMSF=6.034e-06\Dipole=-0.7516763,-0.3383829,- 0.0962626\Quadrupole=3.3458913,-4.0887242,0.7428329,-4.6246213,-2.1001 66,-1.1124291\PG=C01 [X(C5H11O4)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 2 days 17 hours 26 minutes 0.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:31:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-r13.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.1536166545,2.3599105204,-0.3146746615 C,0,-1.7086894106,1.4545429911,-0.0784940126 H,0,-1.8231968028,1.4056889109,1.0035671838 H,0,-2.6924137995,1.5246144537,-0.5416757902 C,0,-0.9817755194,0.2311686054,-0.6039801606 H,0,-0.8579272208,0.3076301305,-1.6876697484 C,0,0.4052365984,0.0246005861,0.0213380542 H,0,0.3377590442,0.0349986764,1.1081095806 C,0,1.1287099384,-1.2077767697,-0.483127122 H,0,1.2786362541,-1.1089764134,-1.5611813322 H,0,0.4643931626,-2.0583720559,-0.3365662422 C,0,2.4579120301,-1.4441313428,0.2211092194 H,0,2.3104069134,-1.5803117363,1.2933298739 H,0,3.1382324017,-0.6049553513,0.0798138278 H,0,2.9435004793,-2.3390145807,-0.165673287 O,0,-1.7611403613,-0.9528588798,-0.4925536926 O,0,-1.9523405874,-1.247923581,0.8909561513 H,0,-2.8783841118,-1.0164904459,1.011502834 O,0,1.2112957587,1.1789312847,-0.3496570062 O,0,1.3378848872,2.0479509977,0.6106893307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.517 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5354 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4219 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5155 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.456 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0909 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4275 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3013 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.8566 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3513 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5757 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2862 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9983 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7091 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9503 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.5965 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.4424 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1031 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.419 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.5607 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.4383 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.8965 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.8386 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.6891 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.3225 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.194 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.6828 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.4037 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8924 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6786 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5174 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4241 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.8508 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.4413 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.6395 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9426 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8651 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9632 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.7532 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.574 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 113.2818 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.1659 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.1185 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.364 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.83 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.5456 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.9719 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.2863 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.4292 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -51.9117 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 52.4866 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 179.1054 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -62.7367 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 174.7985 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -58.5827 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 59.5753 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -75.0144 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 51.6044 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 169.7623 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -66.0016 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 176.6084 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 62.1312 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 61.0124 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -54.043 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -176.0034 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -173.0248 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 71.9199 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -50.0406 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -56.9414 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -171.9968 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 66.0428 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 102.086 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -15.8701 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -135.4558 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.1358 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -60.1122 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.7563 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.9067 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 61.8452 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -58.2862 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.1089 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.6431 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.5116 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 107.0881 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.153617 2.359911 -0.314675 2 6 0 -1.708689 1.454543 -0.078494 3 1 0 -1.823197 1.405689 1.003567 4 1 0 -2.692414 1.524614 -0.541676 5 6 0 -0.981776 0.231169 -0.603980 6 1 0 -0.857927 0.307630 -1.687670 7 6 0 0.405237 0.024601 0.021338 8 1 0 0.337759 0.034999 1.108110 9 6 0 1.128710 -1.207777 -0.483127 10 1 0 1.278636 -1.108976 -1.561181 11 1 0 0.464393 -2.058372 -0.336566 12 6 0 2.457912 -1.444131 0.221109 13 1 0 2.310407 -1.580312 1.293330 14 1 0 3.138232 -0.604955 0.079814 15 1 0 2.943500 -2.339015 -0.165673 16 8 0 -1.761140 -0.952859 -0.492554 17 8 0 -1.952341 -1.247924 0.890956 18 1 0 -2.878384 -1.016490 1.011503 19 8 0 1.211296 1.178931 -0.349657 20 8 0 1.337885 2.047951 0.610689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087923 0.000000 3 H 1.759727 1.089199 0.000000 4 H 1.765544 1.089569 1.776924 0.000000 5 C 2.155173 1.516966 2.161411 2.145499 0.000000 6 H 2.486846 2.151430 3.062717 2.481873 1.093420 7 C 2.827826 2.554092 2.799660 3.487472 1.535414 8 H 3.107045 2.758820 2.561143 3.758017 2.170462 9 C 4.238606 3.911842 4.213575 4.697912 2.557209 10 H 4.416199 4.206437 4.745824 4.872826 2.796727 11 H 4.705280 4.138775 4.362195 4.779675 2.721197 12 C 5.272660 5.084549 5.202077 5.993425 3.913931 13 H 5.487303 5.219711 5.107528 6.167336 4.209479 14 H 5.231254 5.268704 5.432476 6.238409 4.259242 15 H 6.236062 6.003462 6.173437 6.843430 4.712297 16 O 3.372709 2.443313 2.793739 2.647179 1.421881 17 O 3.886898 2.881410 2.659139 3.207352 2.316149 18 H 4.016672 2.943176 2.642051 2.983984 2.786317 19 O 2.643624 2.945472 3.330282 3.923687 2.402602 20 O 2.676041 3.179422 3.249506 4.224350 3.186996 6 7 8 9 10 6 H 0.000000 7 C 2.143921 0.000000 8 H 3.052929 1.088914 0.000000 9 C 2.773826 1.515471 2.168439 0.000000 10 H 2.566647 2.133587 3.052711 1.092905 0.000000 11 H 3.028527 2.114325 2.546630 1.089178 1.750436 12 C 4.207956 2.531908 2.733065 1.522692 2.163234 13 H 4.742259 2.797031 2.556340 2.165869 3.071635 14 H 4.463866 2.805178 3.051161 2.172205 2.530810 15 H 4.875659 3.473389 3.748113 2.161930 2.496439 16 O 1.957787 2.431605 2.818397 2.901087 3.225923 17 O 3.204185 2.816687 2.633933 3.373809 4.058509 18 H 3.622302 3.584196 3.385046 4.281041 4.889589 19 O 2.613643 1.455970 2.048593 2.391863 2.589758 20 O 3.623915 2.304586 2.302098 3.440923 3.832326 11 12 13 14 15 11 H 0.000000 12 C 2.159262 0.000000 13 H 2.508559 1.090853 0.000000 14 H 3.071678 1.089503 1.763303 0.000000 15 H 2.500787 1.089134 1.762137 1.762142 0.000000 16 O 2.489878 4.307095 4.490053 4.944946 4.915478 17 O 2.829177 4.465145 4.294578 5.194737 5.126032 18 H 3.751928 5.411437 5.226937 6.102219 6.085158 19 O 3.322374 2.959778 3.394241 2.660786 3.925599 20 O 4.303739 3.687936 3.817864 3.249768 4.735632 16 17 18 19 20 16 O 0.000000 17 O 1.427487 0.000000 18 H 1.874692 0.962107 0.000000 19 O 3.660645 4.175804 4.837160 0.000000 20 O 4.452635 4.665503 5.227655 1.301340 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 1 0 -1.178792 2.349414 -0.325755 2 6 0 -1.721806 1.438515 -0.082903 3 1 0 -1.835245 1.395830 0.999532 4 1 0 -2.706545 1.492346 -0.546100 5 6 0 -0.979049 0.221121 -0.600056 6 1 0 -0.856634 0.291522 -1.684319 7 6 0 0.410803 0.037267 0.026048 8 1 0 0.343611 0.054481 1.112751 9 6 0 1.150246 -1.189025 -0.470020 10 1 0 1.298445 -1.095905 -1.548818 11 1 0 0.497243 -2.047231 -0.317120 12 6 0 2.482715 -1.402863 0.235239 13 1 0 2.337428 -1.533369 1.308468 14 1 0 3.151873 -0.555827 0.087678 15 1 0 2.979896 -2.293996 -0.145426 16 8 0 -1.742713 -0.972243 -0.479873 17 8 0 -1.929481 -1.259984 0.905783 18 1 0 -2.858445 -1.039912 1.025129 19 8 0 1.201451 1.199450 -0.353499 20 8 0 1.316956 2.076847 0.600606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9254192 1.2884443 0.8890959 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 506.7548016102 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 = 506.7425614805 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r13.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 = 0.7547 S= 0.5023 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) = -497.862355374 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.82797563D+02 **** Warning!!: The largest beta MO coefficient is 0.83005062D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.18D+01 1.12D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D+01 3.88D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.85D-01 1.37D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-02 1.42D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-04 1.25D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-06 7.79D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-08 7.50D-06. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-10 9.33D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-12 9.14D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.63D-14 1.06D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 9.80D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 82.63 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 -- -19.37456 -19.32743 -19.32279 -19.32267 -10.35971 Alpha occ. eigenvalues -- -10.35387 -10.29350 -10.28657 -10.27786 -1.30870 Alpha occ. eigenvalues -- -1.25022 -1.03808 -0.99310 -0.88079 -0.86479 Alpha occ. eigenvalues -- -0.78784 -0.71773 -0.70250 -0.64427 -0.63104 Alpha occ. eigenvalues -- -0.59988 -0.57689 -0.56820 -0.55940 -0.53750 Alpha occ. eigenvalues -- -0.52497 -0.50115 -0.49163 -0.48029 -0.45421 Alpha occ. eigenvalues -- -0.44349 -0.43666 -0.43141 -0.40709 -0.37755 Alpha occ. eigenvalues -- -0.36766 -0.35464 Alpha virt. eigenvalues -- 0.02681 0.03451 0.03665 0.04566 0.05336 Alpha virt. eigenvalues -- 0.05475 0.05788 0.06444 0.07424 0.07788 Alpha virt. eigenvalues -- 0.08118 0.08566 0.10505 0.10946 0.11176 Alpha virt. eigenvalues -- 0.11477 0.12018 0.12431 0.12869 0.13207 Alpha virt. eigenvalues -- 0.13750 0.14245 0.14404 0.14776 0.15257 Alpha virt. eigenvalues -- 0.15588 0.16564 0.16882 0.17482 0.17873 Alpha virt. eigenvalues -- 0.18206 0.18844 0.19699 0.20464 0.20597 Alpha virt. eigenvalues -- 0.20913 0.21389 0.22114 0.22715 0.23456 Alpha virt. eigenvalues -- 0.23651 0.24240 0.24709 0.24835 0.25178 Alpha virt. eigenvalues -- 0.25744 0.26197 0.26883 0.27201 0.28190 Alpha virt. eigenvalues -- 0.28820 0.29002 0.29504 0.30060 0.30872 Alpha virt. eigenvalues -- 0.31179 0.31499 0.32053 0.32769 0.33072 Alpha virt. eigenvalues -- 0.33443 0.34134 0.34908 0.35361 0.35463 Alpha virt. eigenvalues -- 0.36592 0.37257 0.37491 0.38049 0.38483 Alpha virt. eigenvalues -- 0.38909 0.39092 0.39136 0.39717 0.39880 Alpha virt. eigenvalues -- 0.40624 0.40832 0.41688 0.42333 0.42671 Alpha virt. eigenvalues -- 0.43081 0.43206 0.43977 0.44486 0.44869 Alpha virt. eigenvalues -- 0.45285 0.45518 0.45832 0.46475 0.47454 Alpha virt. eigenvalues -- 0.47842 0.48279 0.49037 0.49156 0.49622 Alpha virt. eigenvalues -- 0.50397 0.50845 0.51823 0.52443 0.52626 Alpha virt. eigenvalues -- 0.53231 0.53600 0.53998 0.54322 0.55302 Alpha virt. eigenvalues -- 0.56465 0.56822 0.57257 0.57515 0.58009 Alpha virt. eigenvalues -- 0.58904 0.59509 0.60023 0.60588 0.61587 Alpha virt. eigenvalues -- 0.62191 0.62484 0.62933 0.63683 0.66037 Alpha virt. eigenvalues -- 0.66244 0.67224 0.68061 0.68537 0.69599 Alpha virt. eigenvalues -- 0.70306 0.70581 0.71601 0.72120 0.73145 Alpha virt. eigenvalues -- 0.74627 0.75102 0.75528 0.76242 0.76411 Alpha virt. eigenvalues -- 0.77094 0.77758 0.78350 0.78752 0.79160 Alpha virt. eigenvalues -- 0.80099 0.81016 0.81393 0.81795 0.83375 Alpha virt. eigenvalues -- 0.83671 0.84140 0.85133 0.85468 0.85728 Alpha virt. eigenvalues -- 0.86926 0.87520 0.87935 0.88208 0.88589 Alpha virt. eigenvalues -- 0.89627 0.89914 0.91125 0.91899 0.92040 Alpha virt. eigenvalues -- 0.92512 0.92788 0.93436 0.94336 0.94942 Alpha virt. eigenvalues -- 0.95635 0.95924 0.96386 0.96917 0.98063 Alpha virt. eigenvalues -- 0.98722 0.99414 0.99857 0.99894 1.01347 Alpha virt. eigenvalues -- 1.01778 1.03130 1.03307 1.04098 1.04572 Alpha virt. eigenvalues -- 1.05268 1.05846 1.07077 1.07856 1.08260 Alpha virt. eigenvalues -- 1.08434 1.09321 1.09730 1.10808 1.11518 Alpha virt. eigenvalues -- 1.12116 1.13061 1.13330 1.13985 1.14819 Alpha virt. eigenvalues -- 1.15497 1.16865 1.17424 1.17981 1.18040 Alpha virt. eigenvalues -- 1.18825 1.19590 1.19942 1.20710 1.22396 Alpha virt. eigenvalues -- 1.23152 1.23804 1.24100 1.24950 1.25414 Alpha virt. eigenvalues -- 1.26414 1.26578 1.27470 1.29014 1.30252 Alpha virt. eigenvalues -- 1.31124 1.31546 1.31947 1.32889 1.33260 Alpha virt. eigenvalues -- 1.34041 1.35494 1.36737 1.37542 1.37589 Alpha virt. eigenvalues -- 1.38700 1.39597 1.40332 1.41078 1.41447 Alpha virt. eigenvalues -- 1.42625 1.42938 1.43735 1.45268 1.46312 Alpha virt. eigenvalues -- 1.47505 1.48309 1.49099 1.50459 1.51410 Alpha virt. eigenvalues -- 1.51892 1.52217 1.53010 1.53752 1.54500 Alpha virt. eigenvalues -- 1.55253 1.56300 1.56494 1.56847 1.57427 Alpha virt. eigenvalues -- 1.58158 1.58998 1.59586 1.60037 1.61237 Alpha virt. eigenvalues -- 1.61409 1.62760 1.62886 1.63810 1.64376 Alpha virt. eigenvalues -- 1.65262 1.65791 1.66864 1.68098 1.68399 Alpha virt. eigenvalues -- 1.69648 1.70108 1.70783 1.71392 1.72228 Alpha virt. eigenvalues -- 1.73618 1.73974 1.74405 1.75344 1.77380 Alpha virt. eigenvalues -- 1.77743 1.77962 1.78811 1.80182 1.81697 Alpha virt. eigenvalues -- 1.81979 1.82487 1.83207 1.83878 1.85049 Alpha virt. eigenvalues -- 1.86100 1.87614 1.87997 1.88353 1.89012 Alpha virt. eigenvalues -- 1.90209 1.92111 1.92271 1.92778 1.93747 Alpha virt. eigenvalues -- 1.94380 1.96449 1.97462 1.98489 2.00813 Alpha virt. eigenvalues -- 2.01775 2.02797 2.03517 2.05324 2.06625 Alpha virt. eigenvalues -- 2.07220 2.07582 2.08602 2.08994 2.10522 Alpha virt. eigenvalues -- 2.12097 2.12195 2.13808 2.14561 2.15727 Alpha virt. eigenvalues -- 2.15788 2.17574 2.18497 2.19235 2.19399 Alpha virt. eigenvalues -- 2.20050 2.21193 2.22768 2.23511 2.24609 Alpha virt. eigenvalues -- 2.25684 2.26840 2.28544 2.29352 2.30174 Alpha virt. eigenvalues -- 2.31146 2.31448 2.32631 2.33726 2.35967 Alpha virt. eigenvalues -- 2.36414 2.37628 2.38980 2.41171 2.41736 Alpha virt. eigenvalues -- 2.43703 2.45817 2.46423 2.47831 2.48350 Alpha virt. eigenvalues -- 2.50219 2.50492 2.51804 2.55235 2.57492 Alpha virt. eigenvalues -- 2.59265 2.60529 2.61567 2.62494 2.63540 Alpha virt. eigenvalues -- 2.67944 2.68867 2.69754 2.71694 2.74159 Alpha virt. eigenvalues -- 2.76059 2.77783 2.78546 2.79325 2.82522 Alpha virt. eigenvalues -- 2.84355 2.85118 2.86884 2.87693 2.89175 Alpha virt. eigenvalues -- 2.91679 2.92745 2.94785 2.98280 3.02074 Alpha virt. eigenvalues -- 3.03799 3.04701 3.06689 3.08639 3.10943 Alpha virt. eigenvalues -- 3.13372 3.14282 3.15989 3.16685 3.19833 Alpha virt. eigenvalues -- 3.23572 3.24044 3.26032 3.26768 3.27768 Alpha virt. eigenvalues -- 3.30303 3.30704 3.33558 3.34359 3.36376 Alpha virt. eigenvalues -- 3.39440 3.39622 3.40814 3.42914 3.43399 Alpha virt. eigenvalues -- 3.44370 3.45537 3.46202 3.48706 3.49327 Alpha virt. eigenvalues -- 3.49772 3.51022 3.51371 3.52490 3.53636 Alpha virt. eigenvalues -- 3.55986 3.56668 3.57944 3.60282 3.60802 Alpha virt. eigenvalues -- 3.63627 3.64284 3.64973 3.66138 3.66486 Alpha virt. eigenvalues -- 3.68142 3.69366 3.70823 3.72032 3.74102 Alpha virt. eigenvalues -- 3.74365 3.74848 3.76034 3.77212 3.78837 Alpha virt. eigenvalues -- 3.80318 3.82418 3.83782 3.85576 3.87247 Alpha virt. eigenvalues -- 3.88423 3.89512 3.92292 3.93343 3.95765 Alpha virt. eigenvalues -- 3.96788 3.97608 3.98127 3.99777 4.01220 Alpha virt. eigenvalues -- 4.02880 4.03955 4.05368 4.05758 4.06701 Alpha virt. eigenvalues -- 4.08022 4.09001 4.09761 4.11978 4.12767 Alpha virt. eigenvalues -- 4.13910 4.14957 4.17092 4.18156 4.19374 Alpha virt. eigenvalues -- 4.21134 4.21812 4.25374 4.26766 4.27836 Alpha virt. eigenvalues -- 4.31285 4.31954 4.32147 4.33855 4.35355 Alpha virt. eigenvalues -- 4.36896 4.38639 4.39609 4.40911 4.42792 Alpha virt. eigenvalues -- 4.44563 4.45770 4.46730 4.47730 4.50086 Alpha virt. eigenvalues -- 4.50816 4.51841 4.54407 4.55260 4.56612 Alpha virt. eigenvalues -- 4.57501 4.59944 4.60150 4.62247 4.63350 Alpha virt. eigenvalues -- 4.64661 4.65505 4.66742 4.67905 4.68697 Alpha virt. eigenvalues -- 4.70498 4.72635 4.74090 4.75822 4.79361 Alpha virt. eigenvalues -- 4.81352 4.85286 4.86000 4.88638 4.89720 Alpha virt. eigenvalues -- 4.91563 4.92755 4.94549 4.95811 4.98735 Alpha virt. eigenvalues -- 4.99772 5.00880 5.01584 5.04011 5.05032 Alpha virt. eigenvalues -- 5.06454 5.08079 5.09056 5.10468 5.11671 Alpha virt. eigenvalues -- 5.14016 5.16366 5.17576 5.18963 5.19487 Alpha virt. eigenvalues -- 5.21196 5.21413 5.22925 5.25067 5.26411 Alpha virt. eigenvalues -- 5.28873 5.30975 5.33136 5.33899 5.36679 Alpha virt. eigenvalues -- 5.39064 5.42419 5.44821 5.47100 5.48258 Alpha virt. eigenvalues -- 5.50149 5.51386 5.54337 5.57244 5.59831 Alpha virt. eigenvalues -- 5.60539 5.63049 5.63662 5.68009 5.75405 Alpha virt. eigenvalues -- 5.77053 5.79829 5.82463 5.85330 5.87603 Alpha virt. eigenvalues -- 5.91251 5.93478 5.95455 5.97392 5.98709 Alpha virt. eigenvalues -- 5.99875 6.01331 6.05229 6.08242 6.10664 Alpha virt. eigenvalues -- 6.19685 6.21035 6.24967 6.25607 6.28498 Alpha virt. eigenvalues -- 6.29615 6.31671 6.34740 6.40286 6.41708 Alpha virt. eigenvalues -- 6.44192 6.47594 6.49214 6.51947 6.56033 Alpha virt. eigenvalues -- 6.57404 6.59400 6.61516 6.64630 6.64817 Alpha virt. eigenvalues -- 6.67326 6.69151 6.71771 6.72837 6.76045 Alpha virt. eigenvalues -- 6.80098 6.83232 6.84092 6.89728 6.91896 Alpha virt. eigenvalues -- 6.92581 6.98781 6.99018 7.00021 7.01847 Alpha virt. eigenvalues -- 7.06391 7.10567 7.11375 7.15492 7.18146 Alpha virt. eigenvalues -- 7.22016 7.24250 7.26453 7.28622 7.35600 Alpha virt. eigenvalues -- 7.42768 7.48170 7.53212 7.60486 7.73464 Alpha virt. eigenvalues -- 7.81571 7.89529 7.92054 8.20942 8.32389 Alpha virt. eigenvalues -- 8.35796 13.60123 15.20178 15.39600 15.67187 Alpha virt. eigenvalues -- 17.31591 17.52835 17.64145 18.16182 19.17720 Beta occ. eigenvalues -- -19.36558 -19.32732 -19.32279 -19.30587 -10.35942 Beta occ. eigenvalues -- -10.35417 -10.29337 -10.28658 -10.27787 -1.28034 Beta occ. eigenvalues -- -1.25000 -1.03681 -0.96776 -0.87002 -0.86191 Beta occ. eigenvalues -- -0.78214 -0.71699 -0.69990 -0.63680 -0.61885 Beta occ. eigenvalues -- -0.57956 -0.57168 -0.55837 -0.55278 -0.52975 Beta occ. eigenvalues -- -0.49957 -0.49202 -0.48606 -0.47687 -0.45367 Beta occ. eigenvalues -- -0.44063 -0.43554 -0.42824 -0.39856 -0.36937 Beta occ. eigenvalues -- -0.34822 Beta virt. eigenvalues -- -0.03171 0.02695 0.03460 0.03670 0.04599 Beta virt. eigenvalues -- 0.05343 0.05491 0.05821 0.06455 0.07448 Beta virt. eigenvalues -- 0.07799 0.08134 0.08625 0.10528 0.10984 Beta virt. eigenvalues -- 0.11193 0.11480 0.12104 0.12460 0.12886 Beta virt. eigenvalues -- 0.13238 0.13788 0.14278 0.14749 0.14797 Beta virt. eigenvalues -- 0.15369 0.15613 0.16659 0.16918 0.17518 Beta virt. eigenvalues -- 0.17978 0.18220 0.18867 0.19705 0.20527 Beta virt. eigenvalues -- 0.20671 0.21123 0.21644 0.22321 0.22799 Beta virt. eigenvalues -- 0.23538 0.24092 0.24285 0.24713 0.24852 Beta virt. eigenvalues -- 0.25222 0.25886 0.26415 0.26997 0.27273 Beta virt. eigenvalues -- 0.28288 0.28965 0.29046 0.29591 0.30075 Beta virt. eigenvalues -- 0.30898 0.31231 0.31580 0.32157 0.32856 Beta virt. eigenvalues -- 0.33102 0.33511 0.34177 0.34974 0.35407 Beta virt. eigenvalues -- 0.35516 0.36620 0.37332 0.37526 0.38100 Beta virt. eigenvalues -- 0.38580 0.38949 0.39130 0.39162 0.39730 Beta virt. eigenvalues -- 0.39938 0.40664 0.40908 0.41695 0.42343 Beta virt. eigenvalues -- 0.42704 0.43123 0.43248 0.43990 0.44556 Beta virt. eigenvalues -- 0.44903 0.45292 0.45587 0.45848 0.46491 Beta virt. eigenvalues -- 0.47453 0.47860 0.48332 0.49047 0.49169 Beta virt. eigenvalues -- 0.49666 0.50427 0.50852 0.51843 0.52500 Beta virt. eigenvalues -- 0.52661 0.53311 0.53619 0.54067 0.54346 Beta virt. eigenvalues -- 0.55350 0.56489 0.56856 0.57289 0.57612 Beta virt. eigenvalues -- 0.58061 0.58923 0.59541 0.60068 0.60604 Beta virt. eigenvalues -- 0.61614 0.62230 0.62614 0.62974 0.63723 Beta virt. eigenvalues -- 0.66067 0.66289 0.67272 0.68105 0.68616 Beta virt. eigenvalues -- 0.69735 0.70368 0.70758 0.71615 0.72233 Beta virt. eigenvalues -- 0.73210 0.74668 0.75126 0.75661 0.76304 Beta virt. eigenvalues -- 0.76425 0.77143 0.77800 0.78478 0.78789 Beta virt. eigenvalues -- 0.79425 0.80144 0.81056 0.81547 0.81951 Beta virt. eigenvalues -- 0.83482 0.83683 0.84226 0.85177 0.85518 Beta virt. eigenvalues -- 0.85755 0.87028 0.87611 0.88018 0.88284 Beta virt. eigenvalues -- 0.88632 0.89695 0.90011 0.91166 0.92017 Beta virt. eigenvalues -- 0.92285 0.92599 0.92829 0.93467 0.94385 Beta virt. eigenvalues -- 0.94985 0.95747 0.95941 0.96430 0.96966 Beta virt. eigenvalues -- 0.98225 0.98775 0.99475 0.99908 0.99956 Beta virt. eigenvalues -- 1.01472 1.01850 1.03141 1.03502 1.04137 Beta virt. eigenvalues -- 1.04684 1.05304 1.05849 1.07140 1.07930 Beta virt. eigenvalues -- 1.08363 1.08473 1.09384 1.09800 1.10857 Beta virt. eigenvalues -- 1.11604 1.12249 1.13114 1.13366 1.14029 Beta virt. eigenvalues -- 1.14894 1.15515 1.16874 1.17432 1.18029 Beta virt. eigenvalues -- 1.18104 1.18866 1.19640 1.19987 1.20751 Beta virt. eigenvalues -- 1.22476 1.23234 1.23856 1.24158 1.24969 Beta virt. eigenvalues -- 1.25456 1.26554 1.26640 1.27582 1.29050 Beta virt. eigenvalues -- 1.30351 1.31172 1.31604 1.32002 1.32942 Beta virt. eigenvalues -- 1.33302 1.34102 1.35590 1.36860 1.37622 Beta virt. eigenvalues -- 1.37795 1.38815 1.39680 1.40454 1.41138 Beta virt. eigenvalues -- 1.41643 1.42683 1.43052 1.43785 1.45326 Beta virt. eigenvalues -- 1.46387 1.47583 1.48410 1.49221 1.50509 Beta virt. eigenvalues -- 1.51507 1.51926 1.52267 1.53094 1.53820 Beta virt. eigenvalues -- 1.54544 1.55381 1.56384 1.56562 1.56981 Beta virt. eigenvalues -- 1.57509 1.58302 1.59096 1.59651 1.60081 Beta virt. eigenvalues -- 1.61333 1.61524 1.62775 1.62905 1.63909 Beta virt. eigenvalues -- 1.64431 1.65294 1.65850 1.66898 1.68201 Beta virt. eigenvalues -- 1.68464 1.69797 1.70155 1.70843 1.71443 Beta virt. eigenvalues -- 1.72312 1.73690 1.74013 1.74472 1.75403 Beta virt. eigenvalues -- 1.77426 1.77819 1.78061 1.78886 1.80258 Beta virt. eigenvalues -- 1.81779 1.82028 1.82591 1.83256 1.84084 Beta virt. eigenvalues -- 1.85110 1.86201 1.87722 1.88047 1.88453 Beta virt. eigenvalues -- 1.89049 1.90260 1.92203 1.92375 1.92814 Beta virt. eigenvalues -- 1.93863 1.94479 1.96574 1.97582 1.98663 Beta virt. eigenvalues -- 2.00858 2.01917 2.02889 2.03756 2.05438 Beta virt. eigenvalues -- 2.06872 2.07510 2.07722 2.08841 2.09213 Beta virt. eigenvalues -- 2.10612 2.12206 2.12484 2.14168 2.14806 Beta virt. eigenvalues -- 2.16074 2.16199 2.17895 2.18792 2.19376 Beta virt. eigenvalues -- 2.19971 2.20327 2.21511 2.23206 2.23862 Beta virt. eigenvalues -- 2.24866 2.26184 2.27078 2.28865 2.29666 Beta virt. eigenvalues -- 2.30516 2.31536 2.31859 2.33132 2.34107 Beta virt. eigenvalues -- 2.36102 2.36585 2.37868 2.39539 2.41345 Beta virt. eigenvalues -- 2.42032 2.43882 2.46076 2.46618 2.48235 Beta virt. eigenvalues -- 2.48685 2.50494 2.50956 2.52150 2.55642 Beta virt. eigenvalues -- 2.57651 2.59460 2.60877 2.61673 2.62719 Beta virt. eigenvalues -- 2.63769 2.68187 2.69042 2.70157 2.71893 Beta virt. eigenvalues -- 2.74390 2.76288 2.77927 2.78813 2.79536 Beta virt. eigenvalues -- 2.82988 2.84486 2.85209 2.87077 2.87898 Beta virt. eigenvalues -- 2.89305 2.91904 2.92923 2.94943 2.98606 Beta virt. eigenvalues -- 3.02314 3.04149 3.05015 3.06861 3.08854 Beta virt. eigenvalues -- 3.11176 3.13571 3.14608 3.16073 3.16781 Beta virt. eigenvalues -- 3.19986 3.23656 3.24130 3.26185 3.27286 Beta virt. eigenvalues -- 3.27917 3.30690 3.30940 3.33760 3.34644 Beta virt. eigenvalues -- 3.36549 3.39590 3.39869 3.40993 3.43227 Beta virt. eigenvalues -- 3.43647 3.44453 3.45610 3.46336 3.48843 Beta virt. eigenvalues -- 3.49406 3.49882 3.51054 3.51466 3.52715 Beta virt. eigenvalues -- 3.53735 3.56068 3.56738 3.57980 3.60323 Beta virt. eigenvalues -- 3.60952 3.63656 3.64333 3.65041 3.66289 Beta virt. eigenvalues -- 3.66530 3.68228 3.69390 3.70883 3.72092 Beta virt. eigenvalues -- 3.74124 3.74417 3.74891 3.76086 3.77247 Beta virt. eigenvalues -- 3.78894 3.80366 3.82497 3.83832 3.85626 Beta virt. eigenvalues -- 3.87274 3.88555 3.89584 3.92338 3.93438 Beta virt. eigenvalues -- 3.95818 3.96872 3.97691 3.98221 3.99835 Beta virt. eigenvalues -- 4.01297 4.02965 4.04051 4.05448 4.05835 Beta virt. eigenvalues -- 4.06863 4.08103 4.09165 4.09805 4.12080 Beta virt. eigenvalues -- 4.12860 4.13996 4.15101 4.17147 4.18326 Beta virt. eigenvalues -- 4.19461 4.21177 4.21845 4.25425 4.26979 Beta virt. eigenvalues -- 4.28017 4.31410 4.32076 4.32423 4.33925 Beta virt. eigenvalues -- 4.35401 4.37024 4.38980 4.39774 4.41117 Beta virt. eigenvalues -- 4.42933 4.44618 4.45831 4.46852 4.47909 Beta virt. eigenvalues -- 4.50222 4.51461 4.51929 4.54492 4.55370 Beta virt. eigenvalues -- 4.57103 4.57854 4.60225 4.60375 4.62342 Beta virt. eigenvalues -- 4.63489 4.65151 4.65589 4.67941 4.68720 Beta virt. eigenvalues -- 4.69174 4.70601 4.72817 4.74157 4.75967 Beta virt. eigenvalues -- 4.79674 4.81521 4.85620 4.86310 4.88785 Beta virt. eigenvalues -- 4.89765 4.91591 4.93316 4.94647 4.95905 Beta virt. eigenvalues -- 4.98815 4.99842 5.01142 5.01669 5.04053 Beta virt. eigenvalues -- 5.05141 5.06538 5.08160 5.09105 5.10586 Beta virt. eigenvalues -- 5.11740 5.14060 5.16454 5.17598 5.19003 Beta virt. eigenvalues -- 5.19543 5.21225 5.21536 5.22980 5.25110 Beta virt. eigenvalues -- 5.26503 5.29054 5.31048 5.33177 5.33967 Beta virt. eigenvalues -- 5.36724 5.39100 5.42464 5.44952 5.47129 Beta virt. eigenvalues -- 5.48344 5.50236 5.51455 5.54393 5.57271 Beta virt. eigenvalues -- 5.59896 5.60603 5.63092 5.63752 5.68042 Beta virt. eigenvalues -- 5.75728 5.77118 5.79886 5.83336 5.85402 Beta virt. eigenvalues -- 5.87704 5.91429 5.93529 5.95662 5.98216 Beta virt. eigenvalues -- 5.99552 6.00083 6.02388 6.05805 6.08521 Beta virt. eigenvalues -- 6.10995 6.19762 6.22434 6.25968 6.27120 Beta virt. eigenvalues -- 6.30531 6.32750 6.33344 6.34900 6.40667 Beta virt. eigenvalues -- 6.42288 6.46155 6.48212 6.49299 6.52405 Beta virt. eigenvalues -- 6.56230 6.58903 6.59866 6.62489 6.65000 Beta virt. eigenvalues -- 6.66123 6.69205 6.69987 6.72010 6.74899 Beta virt. eigenvalues -- 6.76392 6.80227 6.87716 6.89215 6.89780 Beta virt. eigenvalues -- 6.92095 6.94064 6.99026 7.00199 7.01697 Beta virt. eigenvalues -- 7.02787 7.07471 7.11275 7.12221 7.16351 Beta virt. eigenvalues -- 7.22051 7.23763 7.25403 7.27051 7.30842 Beta virt. eigenvalues -- 7.36049 7.44177 7.49194 7.55137 7.60554 Beta virt. eigenvalues -- 7.73512 7.81684 7.90543 7.93148 8.20954 Beta virt. eigenvalues -- 8.33375 8.35843 13.62895 15.20411 15.39689 Beta virt. eigenvalues -- 15.68238 17.31621 17.52870 17.64150 18.16195 Beta virt. eigenvalues -- 19.17738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369844 0.417358 -0.020563 -0.000851 -0.025708 -0.018743 2 C 0.417358 6.398980 0.377581 0.427030 -0.269317 -0.205914 3 H -0.020563 0.377581 0.427102 0.000602 -0.031282 0.004702 4 H -0.000851 0.427030 0.000602 0.356055 -0.027291 -0.008145 5 C -0.025708 -0.269317 -0.031282 -0.027291 6.032741 0.273757 6 H -0.018743 -0.205914 0.004702 -0.008145 0.273757 0.753277 7 C 0.017370 0.107359 -0.039819 0.000086 -0.088102 -0.190293 8 H 0.010595 -0.055108 -0.038551 -0.004562 -0.019421 -0.012884 9 C 0.002252 -0.014095 0.006213 -0.000904 0.015584 0.029709 10 H 0.002606 0.008452 -0.000676 -0.000335 -0.011486 -0.059177 11 H -0.000832 0.001502 0.002029 0.000202 0.007132 0.016457 12 C 0.000185 -0.003853 0.001185 -0.000347 -0.013555 0.001584 13 H -0.000424 0.000006 0.000634 0.000171 0.002707 -0.000024 14 H 0.000072 -0.000110 0.000099 -0.000066 0.004045 0.002457 15 H 0.000120 0.000748 0.000051 -0.000042 -0.001495 -0.000898 16 O 0.000754 0.045115 0.005014 0.004927 -0.309806 -0.021631 17 O -0.003699 -0.020396 0.023076 0.001743 -0.063425 0.016828 18 H 0.000321 0.004219 0.004834 0.002256 -0.002562 0.001134 19 O -0.024008 -0.017827 0.001683 0.002364 0.006952 0.047677 20 O -0.006059 -0.004256 0.011861 -0.001905 -0.002392 0.008420 7 8 9 10 11 12 1 H 0.017370 0.010595 0.002252 0.002606 -0.000832 0.000185 2 C 0.107359 -0.055108 -0.014095 0.008452 0.001502 -0.003853 3 H -0.039819 -0.038551 0.006213 -0.000676 0.002029 0.001185 4 H 0.000086 -0.004562 -0.000904 -0.000335 0.000202 -0.000347 5 C -0.088102 -0.019421 0.015584 -0.011486 0.007132 -0.013555 6 H -0.190293 -0.012884 0.029709 -0.059177 0.016457 0.001584 7 C 5.720555 0.181647 -0.254467 -0.008144 -0.055570 -0.013588 8 H 0.181647 0.728736 -0.109858 0.026774 -0.016408 -0.022400 9 C -0.254467 -0.109858 6.082634 0.392434 0.421330 0.006061 10 H -0.008144 0.026774 0.392434 0.559640 -0.044913 -0.053106 11 H -0.055570 -0.016408 0.421330 -0.044913 0.395200 -0.011841 12 C -0.013588 -0.022400 0.006061 -0.053106 -0.011841 5.930686 13 H 0.006933 -0.013024 0.013526 0.001146 -0.003056 0.369885 14 H -0.011771 -0.005904 0.012623 -0.016992 0.006981 0.382539 15 H -0.016184 -0.003084 -0.020194 -0.001210 -0.006923 0.429150 16 O 0.067285 0.002461 0.027757 0.020385 -0.024723 0.002000 17 O -0.048297 -0.013217 0.007479 -0.004957 -0.000700 -0.004774 18 H 0.001167 -0.002687 0.004245 0.000009 0.001629 0.000155 19 O -0.033745 -0.066661 0.003381 -0.001904 0.000863 0.008993 20 O -0.108534 0.027023 -0.018736 0.000537 -0.000464 0.012856 13 14 15 16 17 18 1 H -0.000424 0.000072 0.000120 0.000754 -0.003699 0.000321 2 C 0.000006 -0.000110 0.000748 0.045115 -0.020396 0.004219 3 H 0.000634 0.000099 0.000051 0.005014 0.023076 0.004834 4 H 0.000171 -0.000066 -0.000042 0.004927 0.001743 0.002256 5 C 0.002707 0.004045 -0.001495 -0.309806 -0.063425 -0.002562 6 H -0.000024 0.002457 -0.000898 -0.021631 0.016828 0.001134 7 C 0.006933 -0.011771 -0.016184 0.067285 -0.048297 0.001167 8 H -0.013024 -0.005904 -0.003084 0.002461 -0.013217 -0.002687 9 C 0.013526 0.012623 -0.020194 0.027757 0.007479 0.004245 10 H 0.001146 -0.016992 -0.001210 0.020385 -0.004957 0.000009 11 H -0.003056 0.006981 -0.006923 -0.024723 -0.000700 0.001629 12 C 0.369885 0.382539 0.429150 0.002000 -0.004774 0.000155 13 H 0.363757 0.010183 -0.011303 -0.001527 0.001510 -0.000292 14 H 0.010183 0.360111 -0.016915 -0.000865 0.000461 0.000032 15 H -0.011303 -0.016915 0.388507 0.000512 -0.000118 0.000025 16 O -0.001527 -0.000865 0.000512 8.882693 -0.209661 0.027287 17 O 0.001510 0.000461 -0.000118 -0.209661 8.422897 0.159897 18 H -0.000292 0.000032 0.000025 0.027287 0.159897 0.674175 19 O 0.004609 -0.013251 0.000902 0.004813 0.010156 -0.001303 20 O 0.000807 0.004667 -0.002043 -0.001459 0.001189 0.000130 19 20 1 H -0.024008 -0.006059 2 C -0.017827 -0.004256 3 H 0.001683 0.011861 4 H 0.002364 -0.001905 5 C 0.006952 -0.002392 6 H 0.047677 0.008420 7 C -0.033745 -0.108534 8 H -0.066661 0.027023 9 C 0.003381 -0.018736 10 H -0.001904 0.000537 11 H 0.000863 -0.000464 12 C 0.008993 0.012856 13 H 0.004609 0.000807 14 H -0.013251 0.004667 15 H 0.000902 -0.002043 16 O 0.004813 -0.001459 17 O 0.010156 0.001189 18 H -0.001303 0.000130 19 O 8.614825 -0.289974 20 O -0.289974 8.760261 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002370 -0.004527 -0.001329 0.000374 0.004058 -0.000439 2 C -0.004527 0.013845 0.000917 0.001424 -0.005955 0.000742 3 H -0.001329 0.000917 0.001446 0.000367 -0.004428 -0.000329 4 H 0.000374 0.001424 0.000367 -0.002213 0.000557 0.000328 5 C 0.004058 -0.005955 -0.004428 0.000557 0.044151 -0.015372 6 H -0.000439 0.000742 -0.000329 0.000328 -0.015372 -0.007064 7 C 0.000090 -0.002670 0.002486 -0.000979 -0.014981 0.016129 8 H -0.001014 -0.002179 0.001415 0.000445 0.007448 0.003013 9 C -0.000575 0.000451 0.000339 0.000085 0.001691 0.002396 10 H -0.000127 -0.000671 0.000120 -0.000026 0.009251 0.004225 11 H 0.000016 0.000197 -0.000024 0.000004 -0.005852 -0.001405 12 C -0.000030 0.000120 0.000053 -0.000010 -0.000879 0.000040 13 H 0.000008 -0.000057 0.000003 -0.000018 0.000906 0.000063 14 H 0.000014 -0.000044 -0.000010 -0.000001 -0.000829 -0.000080 15 H -0.000015 0.000106 -0.000006 0.000015 0.000562 -0.000079 16 O -0.000197 0.001702 -0.000076 -0.000198 -0.000578 0.000387 17 O 0.000150 -0.000145 0.000119 -0.000191 0.001142 0.000301 18 H -0.000050 -0.000132 0.000015 0.000095 0.000051 0.000166 19 O -0.001456 0.006207 -0.000440 0.000130 -0.019323 -0.006624 20 O 0.002109 -0.000140 -0.000221 0.000075 0.001455 0.000873 7 8 9 10 11 12 1 H 0.000090 -0.001014 -0.000575 -0.000127 0.000016 -0.000030 2 C -0.002670 -0.002179 0.000451 -0.000671 0.000197 0.000120 3 H 0.002486 0.001415 0.000339 0.000120 -0.000024 0.000053 4 H -0.000979 0.000445 0.000085 -0.000026 0.000004 -0.000010 5 C -0.014981 0.007448 0.001691 0.009251 -0.005852 -0.000879 6 H 0.016129 0.003013 0.002396 0.004225 -0.001405 0.000040 7 C 0.058117 -0.003864 -0.075329 -0.004967 0.017576 -0.002128 8 H -0.003864 0.000221 0.002582 -0.001080 0.000056 -0.000074 9 C -0.075329 0.002582 0.074019 0.003558 -0.015512 0.003185 10 H -0.004967 -0.001080 0.003558 -0.011519 0.003141 0.000289 11 H 0.017576 0.000056 -0.015512 0.003141 0.003427 -0.000564 12 C -0.002128 -0.000074 0.003185 0.000289 -0.000564 0.004406 13 H 0.002041 0.000745 -0.003251 0.000195 0.000567 -0.002089 14 H 0.007098 0.000828 -0.005154 0.000467 0.001404 -0.000492 15 H -0.012815 -0.000526 0.010185 0.000363 -0.004026 0.000460 16 O -0.000886 -0.001692 -0.004953 -0.001078 0.002013 0.000356 17 O -0.000890 -0.000269 0.000342 -0.000054 -0.000244 -0.000068 18 H -0.000157 0.000231 0.000083 -0.000013 -0.000013 -0.000040 19 O 0.004298 -0.008636 0.021993 -0.003197 -0.001152 -0.004856 20 O 0.000004 0.002045 -0.007300 -0.000144 0.000407 0.003081 13 14 15 16 17 18 1 H 0.000008 0.000014 -0.000015 -0.000197 0.000150 -0.000050 2 C -0.000057 -0.000044 0.000106 0.001702 -0.000145 -0.000132 3 H 0.000003 -0.000010 -0.000006 -0.000076 0.000119 0.000015 4 H -0.000018 -0.000001 0.000015 -0.000198 -0.000191 0.000095 5 C 0.000906 -0.000829 0.000562 -0.000578 0.001142 0.000051 6 H 0.000063 -0.000080 -0.000079 0.000387 0.000301 0.000166 7 C 0.002041 0.007098 -0.012815 -0.000886 -0.000890 -0.000157 8 H 0.000745 0.000828 -0.000526 -0.001692 -0.000269 0.000231 9 C -0.003251 -0.005154 0.010185 -0.004953 0.000342 0.000083 10 H 0.000195 0.000467 0.000363 -0.001078 -0.000054 -0.000013 11 H 0.000567 0.001404 -0.004026 0.002013 -0.000244 -0.000013 12 C -0.002089 -0.000492 0.000460 0.000356 -0.000068 -0.000040 13 H 0.003300 0.000865 -0.003883 0.000043 0.000051 -0.000002 14 H 0.000865 0.003626 -0.005457 0.000181 -0.000021 0.000000 15 H -0.003883 -0.005457 0.013132 -0.000369 0.000044 0.000005 16 O 0.000043 0.000181 -0.000369 0.008226 -0.000521 -0.000100 17 O 0.000051 -0.000021 0.000044 -0.000521 0.000160 -0.000129 18 H -0.000002 0.000000 0.000005 -0.000100 -0.000129 0.000112 19 O -0.000611 -0.006273 0.004149 0.002306 0.000129 -0.000069 20 O 0.000632 0.002103 -0.001141 -0.000807 -0.000055 0.000052 19 20 1 H -0.001456 0.002109 2 C 0.006207 -0.000140 3 H -0.000440 -0.000221 4 H 0.000130 0.000075 5 C -0.019323 0.001455 6 H -0.006624 0.000873 7 C 0.004298 0.000004 8 H -0.008636 0.002045 9 C 0.021993 -0.007300 10 H -0.003197 -0.000144 11 H -0.001152 0.000407 12 C -0.004856 0.003081 13 H -0.000611 0.000632 14 H -0.006273 0.002103 15 H 0.004149 -0.001141 16 O 0.002306 -0.000807 17 O 0.000129 -0.000055 18 H -0.000069 0.000052 19 O 0.475000 -0.166732 20 O -0.166732 0.865583 Mulliken charges and spin densities: 1 2 1 H 0.279411 -0.005309 2 C -1.197472 0.009190 3 H 0.264228 0.000417 4 H 0.249013 0.000266 5 C 0.522925 0.003075 6 H 0.361708 -0.002729 7 C 0.766111 -0.011828 8 H 0.406532 -0.000303 9 C -0.606975 0.008838 10 H 0.190918 -0.001266 11 H 0.312106 0.000016 12 C -1.021816 0.000760 13 H 0.253776 -0.000492 14 H 0.281603 -0.001774 15 H 0.260395 0.000704 16 O -0.521329 0.003758 17 O -0.275992 -0.000149 18 H 0.125331 0.000105 19 O -0.258545 0.294843 20 O -0.391928 0.701879 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.404820 0.004564 5 C 0.884633 0.000346 7 C 1.172643 -0.012131 9 C -0.103951 0.007588 12 C -0.226042 -0.000803 16 O -0.521329 0.003758 17 O -0.150661 -0.000044 19 O -0.258545 0.294843 20 O -0.391928 0.701879 APT charges: 1 1 H 0.030616 2 C -0.044976 3 H 0.011174 4 H -0.007306 5 C 0.437006 6 H -0.021109 7 C 0.306600 8 H -0.000980 9 C 0.050227 10 H -0.020253 11 H 0.012818 12 C 0.052374 13 H -0.013297 14 H -0.002104 15 H -0.019709 16 O -0.336716 17 O -0.291133 18 H 0.251991 19 O -0.297359 20 O -0.097863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.010493 5 C 0.415897 7 C 0.305620 9 C 0.042792 12 C 0.017264 16 O -0.336716 17 O -0.039142 19 O -0.297359 20 O -0.097863 Electronic spatial extent (au): = 1360.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8992 Y= -0.8869 Z= -0.2377 Tot= 2.1095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1340 YY= -60.4772 ZZ= -53.7716 XY= -6.1068 XZ= -2.7630 YZ= -1.4836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6602 YY= -5.6829 ZZ= 1.0227 XY= -6.1068 XZ= -2.7630 YZ= -1.4836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.6187 YYY= -3.3606 ZZZ= 1.3092 XYY= -5.7555 XXY= -6.1889 XXZ= 10.3952 XZZ= -5.2705 YZZ= 0.5478 YYZ= -2.2259 XYZ= 2.8677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.4128 YYYY= -618.9980 ZZZZ= -160.0311 XXXY= 42.2481 XXXZ= -42.1273 YYYX= 4.0206 YYYZ= -2.8215 ZZZX= -7.0556 ZZZY= -2.0122 XXYY= -264.5409 XXZZ= -174.9610 YYZZ= -132.1017 XXYZ= -11.2057 YYXZ= -6.1220 ZZXY= 8.3703 N-N= 5.067425614805D+02 E-N=-2.180396712909D+03 KE= 4.950153912944D+02 Exact polarizability: 86.756 -0.126 86.699 -0.252 2.074 74.443 Approx polarizability: 82.806 3.642 88.862 -1.259 2.906 90.349 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.06463 -0.02306 -0.02156 2 C(13) 0.00041 0.46060 0.16435 0.15364 3 H(1) 0.00026 1.14344 0.40801 0.38141 4 H(1) 0.00036 1.62300 0.57913 0.54137 5 C(13) 0.01475 16.57687 5.91504 5.52945 6 H(1) -0.00012 -0.52515 -0.18739 -0.17517 7 C(13) -0.01027 -11.54128 -4.11822 -3.84976 8 H(1) 0.00049 2.16826 0.77369 0.72325 9 C(13) 0.00542 6.09400 2.17449 2.03274 10 H(1) -0.00014 -0.61755 -0.22036 -0.20599 11 H(1) 0.00018 0.81741 0.29167 0.27266 12 C(13) -0.00043 -0.48804 -0.17414 -0.16279 13 H(1) 0.00013 0.58246 0.20784 0.19429 14 H(1) -0.00001 -0.05100 -0.01820 -0.01701 15 H(1) 0.00002 0.11163 0.03983 0.03724 16 O(17) 0.00078 -0.47578 -0.16977 -0.15870 17 O(17) 0.00001 -0.00380 -0.00136 -0.00127 18 H(1) 0.00002 0.10262 0.03662 0.03423 19 O(17) 0.04180 -25.33943 -9.04174 -8.45233 20 O(17) 0.03965 -24.03856 -8.57756 -8.01840 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.012333 -0.006285 -0.006048 2 Atom 0.009488 -0.005320 -0.004168 3 Atom 0.006779 -0.003607 -0.003172 4 Atom 0.003900 -0.001966 -0.001935 5 Atom 0.018404 -0.009133 -0.009271 6 Atom 0.001522 -0.002655 0.001133 7 Atom 0.001517 0.010172 -0.011689 8 Atom -0.003974 0.008732 -0.004759 9 Atom -0.008628 0.016411 -0.007783 10 Atom -0.004563 0.005047 -0.000484 11 Atom -0.001881 0.004620 -0.002739 12 Atom -0.002354 0.005824 -0.003470 13 Atom -0.002361 0.004142 -0.001780 14 Atom 0.001509 0.003820 -0.005330 15 Atom -0.000891 0.002666 -0.001775 16 Atom 0.016792 -0.006922 -0.009870 17 Atom 0.001736 0.000852 -0.002587 18 Atom 0.001061 -0.000150 -0.000911 19 Atom 0.891894 -0.278720 -0.613174 20 Atom 1.676053 -0.588582 -1.087471 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004335 0.005384 0.000124 2 Atom 0.001163 0.001558 0.000609 3 Atom 0.001796 -0.002767 -0.000007 4 Atom 0.000300 0.001087 0.000173 5 Atom 0.002341 0.010697 0.000757 6 Atom 0.004114 0.006052 0.003002 7 Atom 0.009013 -0.001197 -0.001380 8 Atom 0.010621 -0.005872 -0.009116 9 Atom -0.002616 -0.000896 0.006644 10 Atom -0.000227 -0.000214 0.005905 11 Atom 0.001725 -0.000008 0.000580 12 Atom -0.003572 -0.000326 -0.000892 13 Atom -0.002200 0.000969 -0.002373 14 Atom -0.008074 0.000398 0.000297 15 Atom -0.001888 -0.000081 0.000302 16 Atom 0.013220 0.005136 0.001695 17 Atom 0.002782 -0.000773 -0.000066 18 Atom 0.001486 -0.000594 -0.000312 19 Atom -0.923715 0.633991 -0.379809 20 Atom -1.713119 1.144628 -0.640723 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.566 -1.629 -1.523 -0.3137 -0.6368 0.7044 1 H(1) Bbb -0.0061 -3.235 -1.154 -1.079 -0.0191 0.7459 0.6658 Bcc 0.0146 7.801 2.784 2.602 0.9493 -0.1954 0.2461 Baa -0.0056 -0.751 -0.268 -0.251 -0.0348 0.9325 -0.3595 2 C(13) Bbb -0.0042 -0.559 -0.199 -0.186 -0.1356 0.3520 0.9261 Bcc 0.0098 1.310 0.467 0.437 0.9901 0.0810 0.1142 Baa -0.0043 -2.305 -0.823 -0.769 -0.2779 0.6929 -0.6653 3 H(1) Bbb -0.0034 -1.837 -0.655 -0.613 0.0673 0.7049 0.7061 Bcc 0.0078 4.142 1.478 1.382 0.9582 0.1515 -0.2426 Baa -0.0022 -1.171 -0.418 -0.391 -0.1307 -0.4833 0.8657 4 H(1) Bbb -0.0019 -1.024 -0.365 -0.341 -0.1324 0.8738 0.4678 Bcc 0.0041 2.195 0.783 0.732 0.9825 0.0535 0.1782 Baa -0.0129 -1.734 -0.619 -0.578 -0.3238 0.0111 0.9460 5 C(13) Bbb -0.0093 -1.251 -0.447 -0.417 -0.0704 0.9969 -0.0358 Bcc 0.0222 2.986 1.065 0.996 0.9435 0.0782 0.3221 Baa -0.0054 -2.878 -1.027 -0.960 0.6763 -0.6623 -0.3226 6 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 -0.2921 -0.6431 0.7079 Bcc 0.0095 5.060 1.806 1.688 0.6763 0.3846 0.6283 Baa -0.0118 -1.586 -0.566 -0.529 0.0654 0.0358 0.9972 7 C(13) Bbb -0.0041 -0.556 -0.198 -0.185 0.8441 -0.5349 -0.0361 Bcc 0.0160 2.142 0.764 0.714 0.5322 0.8441 -0.0652 Baa -0.0104 -5.540 -1.977 -1.848 0.8266 -0.2104 0.5219 8 H(1) Bbb -0.0092 -4.903 -1.750 -1.636 -0.3271 0.5752 0.7498 Bcc 0.0196 10.444 3.727 3.484 0.4579 0.7905 -0.4067 Baa -0.0096 -1.283 -0.458 -0.428 0.3148 -0.2054 0.9267 9 C(13) Bbb -0.0088 -1.186 -0.423 -0.396 0.9437 0.1721 -0.2824 Bcc 0.0184 2.469 0.881 0.823 -0.1015 0.9634 0.2480 Baa -0.0046 -2.444 -0.872 -0.815 0.9850 -0.0728 0.1565 10 H(1) Bbb -0.0042 -2.256 -0.805 -0.753 -0.1711 -0.5321 0.8292 Bcc 0.0088 4.700 1.677 1.568 -0.0229 0.8436 0.5365 Baa -0.0028 -1.506 -0.537 -0.502 0.2523 -0.1331 0.9584 11 H(1) Bbb -0.0023 -1.210 -0.432 -0.404 0.9375 -0.2116 -0.2762 Bcc 0.0051 2.715 0.969 0.906 0.2395 0.9683 0.0714 Baa -0.0042 -0.568 -0.203 -0.189 0.6926 0.3041 0.6541 12 C(13) Bbb -0.0030 -0.400 -0.143 -0.134 -0.6324 -0.1802 0.7534 Bcc 0.0072 0.968 0.345 0.323 -0.3470 0.9354 -0.0675 Baa -0.0031 -1.673 -0.597 -0.558 0.9076 0.1460 -0.3936 13 H(1) Bbb -0.0026 -1.362 -0.486 -0.454 0.3078 0.4061 0.8604 Bcc 0.0057 3.035 1.083 1.012 -0.2855 0.9021 -0.3236 Baa -0.0059 -3.154 -1.126 -1.052 -0.5764 -0.4980 0.6479 14 H(1) Bbb -0.0049 -2.619 -0.935 -0.874 0.4884 0.4258 0.7617 Bcc 0.0108 5.773 2.060 1.926 -0.6552 0.7555 -0.0022 Baa -0.0018 -0.967 -0.345 -0.323 -0.3380 -0.2044 0.9187 15 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 0.8541 0.3434 0.3906 Bcc 0.0035 1.867 0.666 0.623 -0.3953 0.9167 0.0585 Baa -0.0130 0.937 0.334 0.313 -0.4283 0.8730 0.2334 16 O(17) Bbb -0.0106 0.767 0.274 0.256 -0.0453 -0.2788 0.9593 Bcc 0.0236 -1.705 -0.608 -0.569 0.9025 0.4002 0.1590 Baa -0.0028 0.203 0.072 0.068 0.2804 -0.1965 0.9396 17 O(17) Bbb -0.0014 0.099 0.035 0.033 -0.5837 0.7421 0.3294 Bcc 0.0042 -0.302 -0.108 -0.101 0.7620 0.6408 -0.0934 Baa -0.0012 -0.633 -0.226 -0.211 -0.5712 0.6808 -0.4586 18 H(1) Bbb -0.0010 -0.542 -0.194 -0.181 -0.1059 0.4929 0.8636 Bcc 0.0022 1.176 0.420 0.392 0.8140 0.5419 -0.2094 Baa -0.8637 62.498 22.301 20.847 -0.1040 0.4209 0.9011 19 O(17) Bbb -0.7783 56.318 20.096 18.786 0.5466 0.7811 -0.3018 Bcc 1.6420 -118.816 -42.397 -39.633 0.8309 -0.4612 0.3113 Baa -1.5294 110.669 39.489 36.915 0.1656 0.7431 0.6484 20 O(17) Bbb -1.4870 107.598 38.394 35.891 -0.5196 -0.4931 0.6978 Bcc 3.0164 -218.266 -77.883 -72.806 0.8382 -0.4524 0.3044 --------------------------------------------------------------------------------- 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 --- -3.8637 -0.0012 -0.0011 -0.0009 2.6021 8.2782 Low frequencies --- 39.8248 62.3369 82.9371 Diagonal vibrational polarizability: 31.0062971 46.8019651 58.7750890 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 -- 39.8220 62.3350 82.9349 Red. masses -- 4.1567 7.0412 2.5245 Frc consts -- 0.0039 0.0161 0.0102 IR Inten -- 3.3972 1.7289 0.3989 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 0.41 0.05 0.06 0.19 -0.05 0.00 -0.01 2 6 -0.06 -0.01 0.20 0.07 0.03 0.15 -0.04 0.00 0.00 3 1 -0.14 -0.20 0.19 0.11 -0.03 0.15 0.00 -0.02 0.00 4 1 -0.02 0.09 0.14 0.06 0.04 0.18 -0.05 -0.01 0.03 5 6 -0.03 0.07 0.06 0.07 0.07 0.06 -0.03 0.01 -0.03 6 1 0.00 0.21 0.07 0.06 0.14 0.06 -0.08 0.00 -0.03 7 6 -0.03 0.05 0.05 0.07 -0.02 0.03 -0.01 0.04 -0.07 8 1 0.01 0.17 0.05 0.09 -0.05 0.03 0.00 0.02 -0.07 9 6 -0.08 -0.03 0.16 0.00 -0.04 -0.03 0.02 0.07 -0.10 10 1 -0.17 -0.19 0.14 0.08 0.05 -0.02 0.25 0.23 -0.05 11 1 -0.08 0.00 0.34 -0.09 0.01 -0.16 -0.05 0.08 -0.36 12 6 -0.03 0.06 0.10 -0.07 -0.24 0.04 -0.14 -0.09 0.16 13 1 0.05 0.23 0.13 -0.17 -0.36 0.01 -0.39 -0.34 0.09 14 1 -0.03 0.02 -0.09 0.01 -0.29 0.19 -0.11 -0.06 0.51 15 1 -0.08 -0.02 0.20 -0.13 -0.24 -0.03 -0.05 -0.01 0.07 16 8 -0.01 0.04 -0.11 0.04 0.07 -0.02 0.00 -0.01 0.02 17 8 0.03 -0.17 -0.15 0.08 -0.05 -0.05 0.15 -0.05 0.03 18 1 0.02 -0.24 -0.10 0.09 -0.01 0.01 0.15 -0.09 0.13 19 8 0.00 -0.01 -0.10 0.17 -0.08 0.04 -0.05 0.07 -0.06 20 8 0.17 0.03 -0.16 -0.40 0.25 -0.19 0.08 -0.02 0.01 4 5 6 A A A Frequencies -- 125.6437 179.0732 208.1948 Red. masses -- 3.5195 2.7634 1.2454 Frc consts -- 0.0327 0.0522 0.0318 IR Inten -- 0.9412 7.5955 1.0408 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.06 -0.10 0.09 0.03 -0.11 0.17 0.00 0.18 2 6 -0.02 0.09 -0.15 0.14 0.05 0.10 0.01 0.04 -0.04 3 1 -0.14 0.11 -0.16 0.45 0.13 0.13 -0.25 -0.06 -0.07 4 1 0.04 0.13 -0.26 0.01 0.05 0.37 0.13 0.19 -0.27 5 6 -0.02 0.04 -0.05 -0.02 0.00 -0.03 0.00 0.00 0.02 6 1 0.02 -0.02 -0.05 -0.09 0.04 -0.04 0.04 -0.02 0.03 7 6 -0.06 0.01 0.02 -0.02 -0.09 -0.09 -0.01 -0.02 0.05 8 1 -0.12 0.02 0.01 -0.03 -0.11 -0.09 -0.01 -0.01 0.05 9 6 -0.12 -0.06 0.07 0.07 -0.05 -0.04 0.00 0.00 0.02 10 1 -0.25 -0.20 0.04 0.14 -0.07 -0.03 -0.02 0.05 0.02 11 1 -0.11 -0.03 0.26 0.14 -0.10 -0.04 0.04 -0.04 -0.01 12 6 -0.04 0.01 -0.06 0.04 0.16 0.11 0.03 0.04 -0.02 13 1 0.10 0.27 -0.01 -0.06 0.21 0.10 0.03 -0.43 -0.08 14 1 0.00 -0.08 -0.35 -0.07 0.25 0.12 -0.17 0.26 0.34 15 1 -0.17 -0.12 0.08 0.20 0.21 0.22 0.26 0.32 -0.36 16 8 -0.05 0.07 -0.01 -0.12 0.07 -0.02 -0.05 0.03 0.01 17 8 0.30 -0.07 0.02 0.03 -0.02 -0.02 0.00 -0.04 0.00 18 1 0.33 -0.09 0.27 0.12 0.24 0.17 0.01 -0.03 0.05 19 8 0.02 -0.04 0.07 -0.03 -0.07 -0.04 0.01 -0.05 0.01 20 8 -0.06 -0.03 0.07 -0.09 -0.10 0.00 0.01 0.01 -0.04 7 8 9 A A A Frequencies -- 231.4408 250.4648 269.2123 Red. masses -- 1.2513 1.8240 1.4185 Frc consts -- 0.0395 0.0674 0.0606 IR Inten -- 10.2367 48.3905 55.7733 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.03 0.49 -0.22 0.02 -0.11 -0.14 -0.01 0.18 2 6 0.00 -0.02 0.03 -0.06 -0.03 0.04 -0.10 -0.08 0.04 3 1 -0.39 -0.31 -0.02 0.14 0.00 0.06 -0.16 -0.19 0.03 4 1 0.17 0.26 -0.29 -0.15 -0.18 0.22 -0.07 -0.09 -0.02 5 6 -0.01 0.00 -0.02 -0.01 0.03 -0.03 0.00 0.01 -0.03 6 1 -0.04 0.01 -0.02 -0.02 0.07 -0.03 -0.01 0.06 -0.03 7 6 0.01 -0.02 -0.05 -0.02 0.00 -0.02 0.00 0.01 -0.02 8 1 0.01 -0.05 -0.05 -0.05 0.00 -0.03 -0.02 0.00 -0.02 9 6 0.03 0.00 -0.06 -0.06 -0.04 0.01 -0.03 -0.02 0.00 10 1 0.09 0.02 -0.05 -0.09 -0.10 0.00 -0.04 -0.05 -0.01 11 1 0.04 -0.01 -0.10 -0.04 -0.04 0.09 -0.02 -0.01 0.03 12 6 -0.01 0.04 0.03 -0.04 0.06 0.00 -0.02 0.03 0.00 13 1 -0.06 0.27 0.05 -0.04 -0.16 -0.03 -0.03 -0.04 -0.01 14 1 0.06 -0.04 -0.11 -0.18 0.20 0.16 -0.08 0.08 0.06 15 1 -0.06 -0.08 0.24 0.13 0.21 -0.15 0.04 0.08 -0.04 16 8 0.00 0.00 0.01 0.07 -0.01 -0.03 0.04 -0.02 -0.02 17 8 0.00 0.06 0.03 0.06 0.14 0.01 0.02 0.06 -0.02 18 1 -0.08 -0.25 -0.07 -0.15 -0.65 -0.25 0.23 0.84 0.19 19 8 0.02 -0.02 -0.01 0.06 -0.06 0.01 0.06 -0.03 0.01 20 8 -0.03 -0.03 0.01 -0.01 -0.04 0.00 0.00 -0.02 0.01 10 11 12 A A A Frequencies -- 291.9044 344.6543 389.8536 Red. masses -- 4.0944 3.3396 3.8723 Frc consts -- 0.2056 0.2337 0.3468 IR Inten -- 2.9576 6.8925 0.8663 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.04 0.30 -0.42 0.07 -0.08 0.16 -0.07 -0.03 2 6 0.09 -0.05 0.08 -0.20 -0.04 -0.01 0.09 -0.02 0.01 3 1 0.00 -0.25 0.06 -0.18 -0.01 -0.01 0.10 0.04 0.02 4 1 0.13 0.12 0.01 -0.22 -0.32 0.00 0.10 0.04 0.01 5 6 0.04 -0.03 -0.05 -0.04 0.02 0.02 0.04 -0.06 0.05 6 1 0.06 0.04 -0.04 0.03 0.07 0.03 0.25 0.02 0.08 7 6 0.01 -0.01 -0.01 0.00 -0.05 0.06 -0.10 -0.10 0.22 8 1 0.00 0.10 -0.02 0.00 -0.06 0.06 -0.10 -0.16 0.22 9 6 0.02 -0.08 0.14 0.17 0.02 0.01 -0.04 0.08 -0.05 10 1 -0.09 -0.28 0.11 0.26 0.19 0.04 0.04 0.50 -0.01 11 1 -0.02 -0.02 0.34 0.21 -0.05 -0.18 0.04 -0.03 -0.41 12 6 0.10 -0.15 -0.01 0.18 -0.09 0.02 -0.08 0.06 -0.03 13 1 0.22 -0.39 -0.02 0.21 -0.03 0.03 -0.10 0.23 -0.01 14 1 0.06 -0.10 0.10 0.30 -0.19 -0.05 -0.02 -0.01 -0.15 15 1 0.08 -0.05 -0.26 0.03 -0.18 0.04 -0.14 -0.04 0.11 16 8 0.01 0.01 -0.07 -0.18 0.13 -0.04 0.08 -0.05 -0.07 17 8 0.08 0.16 -0.03 0.05 0.08 -0.02 0.09 0.12 -0.05 18 1 0.07 0.10 -0.02 0.01 -0.16 0.09 0.09 0.14 -0.06 19 8 -0.26 0.14 -0.10 0.00 -0.06 0.03 -0.18 -0.12 0.09 20 8 -0.08 -0.04 0.05 0.04 0.00 -0.04 0.06 0.04 -0.11 13 14 15 A A A Frequencies -- 410.9392 491.0265 549.5750 Red. masses -- 4.6332 3.0199 3.9399 Frc consts -- 0.4610 0.4290 0.7011 IR Inten -- 4.2115 13.5107 3.1367 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.20 -0.15 0.19 0.01 0.03 -0.05 -0.06 0.03 2 6 -0.14 0.17 -0.03 -0.02 0.14 0.04 0.08 -0.15 -0.03 3 1 -0.35 0.40 -0.05 0.09 0.14 0.05 0.11 -0.25 -0.03 4 1 -0.05 -0.09 -0.25 -0.05 0.44 0.14 0.06 -0.28 0.01 5 6 0.07 0.14 0.19 -0.16 0.04 -0.08 0.12 -0.04 0.00 6 1 0.12 0.20 0.20 -0.26 0.06 -0.09 0.21 -0.12 0.01 7 6 0.07 -0.04 0.03 -0.13 0.08 -0.04 0.04 0.13 0.08 8 1 0.27 -0.03 0.04 -0.28 0.14 -0.04 0.09 0.36 0.08 9 6 0.03 -0.05 -0.05 0.05 0.13 0.10 -0.05 0.24 0.11 10 1 0.06 -0.01 -0.04 0.13 0.23 0.11 -0.05 0.43 0.12 11 1 0.05 -0.07 -0.08 0.11 0.07 -0.06 -0.09 0.24 -0.07 12 6 0.01 0.00 0.02 0.11 -0.05 0.01 -0.06 0.04 -0.03 13 1 -0.05 0.07 0.02 0.25 -0.17 0.01 0.05 -0.04 -0.02 14 1 0.00 0.01 0.02 0.26 -0.18 0.00 0.08 -0.07 -0.04 15 1 0.06 -0.01 0.11 -0.14 -0.11 -0.18 -0.27 -0.01 -0.18 16 8 0.23 0.08 0.05 0.09 -0.13 0.00 -0.07 0.08 0.01 17 8 -0.03 -0.05 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 18 1 0.00 0.12 -0.13 0.02 0.11 -0.05 -0.02 -0.07 0.05 19 8 -0.12 -0.05 -0.13 0.04 -0.10 0.00 0.08 -0.05 -0.13 20 8 -0.10 -0.20 -0.01 -0.03 -0.08 -0.02 -0.10 -0.19 0.01 16 17 18 A A A Frequencies -- 639.8163 768.4723 863.2142 Red. masses -- 3.5240 1.3500 2.4516 Frc consts -- 0.8500 0.4697 1.0763 IR Inten -- 1.6613 1.7299 8.1806 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.21 -0.25 0.02 -0.03 -0.03 -0.25 0.36 0.31 2 6 -0.04 0.05 0.04 0.01 -0.01 0.00 -0.05 0.16 -0.01 3 1 -0.17 0.51 0.04 -0.03 0.04 0.00 0.15 -0.30 0.00 4 1 0.05 0.23 -0.13 0.02 -0.03 -0.04 -0.19 0.15 0.27 5 6 -0.11 -0.13 0.21 0.00 -0.01 0.02 0.08 0.04 -0.13 6 1 -0.01 0.07 0.23 -0.02 0.01 0.02 0.33 -0.10 -0.11 7 6 0.09 0.01 0.06 0.02 0.02 -0.03 0.10 0.00 0.13 8 1 0.40 0.12 0.07 0.03 -0.15 -0.02 0.15 0.07 0.13 9 6 0.00 0.01 -0.01 0.05 0.11 -0.05 0.02 -0.01 -0.02 10 1 -0.06 -0.01 -0.02 -0.33 -0.36 -0.14 -0.19 0.04 -0.04 11 1 -0.03 0.04 0.04 0.10 0.16 0.54 0.01 0.01 0.07 12 6 -0.02 0.01 0.00 0.01 0.03 -0.01 0.00 -0.01 -0.03 13 1 -0.08 0.04 -0.01 -0.35 -0.10 -0.07 -0.25 0.07 -0.05 14 1 -0.04 0.03 0.02 0.28 -0.14 0.30 -0.02 0.03 0.10 15 1 0.02 0.01 0.05 -0.16 -0.10 0.06 0.11 -0.02 0.16 16 8 -0.11 -0.16 -0.11 0.00 0.01 0.00 -0.07 -0.13 -0.07 17 8 0.07 0.11 -0.07 0.00 0.00 -0.01 -0.01 -0.02 0.09 18 1 0.06 0.03 0.03 0.00 0.00 0.00 -0.02 -0.01 0.07 19 8 0.11 0.07 -0.08 -0.04 -0.06 0.05 0.00 0.01 -0.02 20 8 -0.03 -0.03 0.04 0.01 -0.01 -0.02 -0.01 -0.02 0.00 19 20 21 A A A Frequencies -- 915.6596 935.6684 959.2296 Red. masses -- 1.9365 2.5551 2.6255 Frc consts -- 0.9566 1.3180 1.4234 IR Inten -- 5.0323 7.2746 22.6430 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.18 0.02 0.09 -0.07 0.02 -0.10 0.18 0.22 2 6 -0.03 -0.06 -0.05 -0.05 0.00 -0.02 -0.05 0.09 -0.03 3 1 0.25 -0.17 -0.02 0.11 -0.04 0.00 0.12 -0.21 -0.01 4 1 -0.12 0.28 0.19 -0.10 0.24 0.12 -0.17 0.17 0.23 5 6 -0.10 -0.02 -0.01 -0.04 -0.04 -0.02 -0.01 -0.09 -0.01 6 1 0.00 -0.19 -0.01 -0.11 -0.16 -0.03 0.00 -0.43 -0.03 7 6 -0.05 0.05 0.11 0.21 0.17 -0.03 0.03 -0.13 0.01 8 1 0.01 0.23 0.12 0.22 -0.02 -0.03 0.14 -0.17 0.02 9 6 -0.03 -0.05 -0.06 0.01 0.01 -0.01 0.06 0.02 0.06 10 1 -0.30 0.10 -0.09 0.21 -0.11 0.01 0.15 -0.05 0.07 11 1 0.06 -0.12 -0.02 -0.39 0.32 -0.02 0.20 -0.09 0.07 12 6 0.10 -0.04 -0.02 -0.02 -0.06 0.02 -0.11 0.07 -0.02 13 1 -0.32 0.10 -0.06 0.24 0.13 0.07 0.04 -0.13 -0.02 14 1 0.05 0.04 0.21 -0.34 0.16 -0.24 0.08 -0.09 -0.06 15 1 0.33 -0.06 0.34 0.27 0.12 0.01 -0.43 0.00 -0.27 16 8 0.05 0.08 0.08 -0.01 0.01 0.05 0.01 0.01 0.16 17 8 0.01 0.01 -0.07 0.01 0.01 -0.06 0.02 0.03 -0.17 18 1 0.01 0.00 -0.04 0.01 -0.02 0.00 0.03 -0.04 -0.03 19 8 0.03 0.02 -0.03 -0.10 -0.12 0.09 0.02 0.04 -0.02 20 8 -0.01 -0.02 0.01 0.01 -0.01 -0.03 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 996.6814 1053.9007 1091.3984 Red. masses -- 2.2927 2.0023 2.5568 Frc consts -- 1.3419 1.3103 1.7944 IR Inten -- 5.3641 1.5994 18.1706 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 0.33 0.07 0.00 -0.06 -0.14 0.08 -0.08 -0.01 2 6 0.09 0.07 0.05 0.01 -0.01 0.06 0.04 -0.07 -0.07 3 1 -0.27 0.03 0.01 -0.18 0.24 0.04 0.18 -0.20 -0.06 4 1 0.16 -0.48 -0.19 0.10 -0.08 -0.16 0.02 -0.04 0.01 5 6 0.07 0.00 0.01 0.00 0.00 -0.07 0.00 0.20 0.05 6 1 -0.12 -0.07 0.00 -0.28 0.13 -0.09 0.15 0.27 0.08 7 6 -0.06 0.05 -0.04 0.06 0.04 0.02 -0.02 0.15 0.04 8 1 -0.21 0.12 -0.05 -0.25 0.34 0.00 0.19 0.19 0.06 9 6 -0.06 0.01 -0.03 0.16 -0.06 0.12 0.02 -0.13 -0.06 10 1 -0.18 0.10 -0.04 0.08 0.14 0.12 0.28 -0.21 -0.03 11 1 -0.14 0.07 -0.05 0.28 -0.17 0.01 0.29 -0.32 -0.07 12 6 0.08 -0.05 0.01 -0.11 -0.01 -0.14 -0.03 0.07 0.02 13 1 -0.05 0.08 0.01 -0.47 0.11 -0.17 0.08 -0.18 0.00 14 1 -0.03 0.05 0.07 -0.18 0.07 0.05 0.23 -0.14 0.00 15 1 0.29 -0.01 0.20 0.03 -0.04 0.13 -0.34 -0.02 -0.19 16 8 -0.06 -0.11 0.13 0.00 0.01 0.02 -0.06 -0.11 0.05 17 8 0.02 0.04 -0.14 0.00 0.00 -0.01 0.00 0.02 -0.05 18 1 0.02 -0.05 0.04 0.00 -0.01 -0.01 0.01 -0.05 0.12 19 8 0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1115.2529 1136.1730 1156.4705 Red. masses -- 2.5940 2.1615 1.8914 Frc consts -- 1.9009 1.6440 1.4904 IR Inten -- 1.9250 9.3626 5.3077 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.32 -0.24 -0.04 0.07 0.07 0.18 -0.20 -0.08 2 6 -0.05 -0.09 0.03 0.07 -0.02 -0.07 -0.10 -0.01 0.06 3 1 0.01 0.27 0.04 0.11 -0.30 -0.08 0.02 0.32 0.08 4 1 0.05 0.20 -0.13 0.02 -0.20 0.02 -0.06 0.35 0.03 5 6 0.04 0.18 -0.15 -0.10 0.11 0.06 0.18 -0.03 -0.02 6 1 -0.18 0.43 -0.15 -0.02 0.16 0.08 0.56 -0.06 0.02 7 6 0.11 -0.16 0.06 -0.10 -0.06 0.06 -0.13 0.05 -0.01 8 1 0.06 -0.33 0.06 0.06 -0.23 0.07 -0.33 0.02 -0.02 9 6 -0.06 0.06 0.02 0.14 0.10 0.01 0.06 0.02 -0.04 10 1 -0.23 0.20 0.01 0.11 -0.27 -0.02 0.13 -0.26 -0.06 11 1 -0.19 0.16 0.01 -0.02 0.26 0.27 0.05 0.05 0.11 12 6 0.03 0.00 0.02 -0.08 -0.10 -0.03 -0.03 -0.04 0.00 13 1 0.05 0.00 0.03 0.05 0.20 0.03 0.08 0.06 0.03 14 1 0.03 0.00 0.03 -0.45 0.17 -0.21 -0.16 0.05 -0.11 15 1 0.01 0.00 0.01 0.30 0.09 0.04 0.11 0.05 -0.02 16 8 -0.04 -0.06 0.10 0.01 -0.03 0.00 -0.03 -0.01 0.04 17 8 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 18 1 0.00 -0.06 0.07 0.01 0.01 0.03 0.00 -0.04 0.04 19 8 0.00 0.04 -0.02 0.04 0.04 -0.02 0.02 0.02 0.00 20 8 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 28 29 30 A A A Frequencies -- 1205.7468 1275.6782 1290.7310 Red. masses -- 2.4128 6.3292 1.3443 Frc consts -- 2.0668 6.0685 1.3195 IR Inten -- 9.0709 6.8840 3.8078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.06 -0.13 0.02 0.03 0.12 -0.05 -0.01 -0.12 2 6 0.05 0.01 0.09 -0.01 0.00 -0.05 0.02 0.00 0.06 3 1 -0.29 0.21 0.05 0.10 -0.07 -0.03 -0.13 0.09 0.04 4 1 0.15 -0.19 -0.17 -0.07 0.05 0.10 0.10 -0.09 -0.12 5 6 -0.07 -0.07 -0.15 0.04 -0.01 0.08 -0.07 0.00 -0.08 6 1 -0.24 -0.14 -0.17 -0.44 -0.08 0.03 0.36 -0.16 -0.04 7 6 0.01 0.05 0.20 0.05 0.03 0.01 -0.05 0.03 0.02 8 1 -0.01 0.15 0.20 -0.50 -0.17 -0.01 0.43 -0.31 0.05 9 6 0.03 -0.02 -0.16 -0.02 -0.06 0.01 -0.04 -0.01 0.05 10 1 -0.05 -0.29 -0.19 0.13 -0.03 0.04 0.48 -0.21 0.11 11 1 0.10 -0.03 0.15 -0.16 0.02 -0.11 -0.19 0.08 -0.09 12 6 -0.04 0.01 0.10 0.02 0.04 -0.02 0.03 0.02 -0.07 13 1 0.37 -0.09 0.13 -0.08 -0.07 -0.05 -0.19 -0.01 -0.09 14 1 -0.01 -0.06 -0.21 0.14 -0.04 0.08 0.10 0.01 0.18 15 1 -0.11 0.10 -0.22 -0.09 -0.04 0.02 0.01 -0.08 0.15 16 8 0.03 0.04 0.00 -0.01 0.00 -0.04 0.01 0.01 0.01 17 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 0.03 -0.09 0.00 -0.01 0.04 0.00 0.01 -0.04 19 8 0.02 0.03 -0.01 0.05 0.30 0.28 0.01 0.02 0.01 20 8 -0.01 -0.03 -0.02 -0.04 -0.27 -0.30 0.00 -0.02 -0.02 31 32 33 A A A Frequencies -- 1316.5550 1342.8016 1365.8023 Red. masses -- 1.3676 1.2020 1.2949 Frc consts -- 1.3966 1.2770 1.4232 IR Inten -- 6.5843 12.1380 1.9945 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.06 0.00 0.01 0.01 -0.12 0.14 0.13 2 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.02 0.00 -0.05 3 1 -0.03 0.02 0.02 -0.01 -0.03 -0.01 -0.06 0.02 -0.05 4 1 0.03 -0.01 -0.05 -0.02 -0.01 0.03 -0.09 0.11 0.17 5 6 -0.02 0.00 -0.04 -0.02 -0.02 -0.01 0.01 -0.12 -0.03 6 1 0.28 0.05 -0.01 0.18 0.25 0.04 0.01 0.84 0.04 7 6 -0.02 -0.03 -0.09 -0.02 -0.09 -0.01 0.00 0.04 0.02 8 1 0.62 0.34 -0.06 0.03 0.64 -0.01 0.01 -0.16 0.02 9 6 -0.01 0.04 0.01 0.06 -0.04 -0.02 -0.04 0.02 0.00 10 1 -0.31 0.18 -0.02 0.03 -0.10 -0.03 0.13 -0.08 0.02 11 1 0.38 -0.24 0.04 -0.51 0.38 -0.07 0.12 -0.10 0.00 12 6 -0.02 -0.05 0.03 0.02 0.04 0.00 0.00 -0.01 -0.01 13 1 0.10 0.07 0.06 -0.10 -0.08 -0.03 0.04 0.02 0.00 14 1 -0.13 0.03 -0.08 0.08 -0.01 -0.01 0.02 -0.01 0.05 15 1 0.08 0.04 -0.04 -0.14 -0.02 -0.05 0.06 0.00 0.05 16 8 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 0.01 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.01 -0.05 0.00 0.02 -0.06 -0.01 0.06 -0.27 19 8 -0.01 0.03 0.09 0.00 0.00 0.03 0.01 0.00 -0.01 20 8 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1385.4364 1398.4818 1413.6117 Red. masses -- 1.3345 1.1528 1.5295 Frc consts -- 1.5092 1.3283 1.8008 IR Inten -- 1.8447 60.1015 1.8400 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 -0.10 0.02 -0.02 0.01 -0.08 0.06 0.09 2 6 0.03 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.01 3 1 -0.10 -0.07 0.00 0.08 0.01 0.01 0.02 0.12 0.00 4 1 0.03 -0.08 -0.01 0.02 0.01 -0.06 -0.01 0.10 0.02 5 6 -0.12 0.00 0.00 0.03 0.05 0.02 0.06 -0.03 -0.01 6 1 0.64 0.04 0.09 -0.15 -0.21 -0.02 -0.26 0.07 -0.05 7 6 0.07 0.04 -0.03 -0.02 0.00 0.00 -0.11 0.08 0.00 8 1 -0.40 -0.30 -0.05 0.06 0.00 0.01 0.45 -0.39 0.04 9 6 0.05 -0.05 0.01 0.01 0.00 0.00 0.11 -0.09 0.02 10 1 -0.35 0.28 -0.02 -0.02 0.00 0.00 -0.39 0.28 -0.02 11 1 -0.05 0.02 -0.01 -0.03 0.02 -0.01 -0.26 0.17 -0.06 12 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.02 0.02 0.03 13 1 -0.03 -0.04 0.01 -0.02 0.00 0.00 -0.16 -0.12 -0.02 14 1 -0.02 0.00 -0.10 -0.01 0.01 -0.01 -0.09 0.06 -0.19 15 1 -0.09 0.02 -0.09 -0.01 0.00 -0.01 -0.19 -0.03 -0.10 16 8 0.00 0.00 0.02 -0.05 -0.01 0.01 0.00 0.00 -0.01 17 8 0.01 -0.01 0.00 0.05 -0.02 0.03 -0.01 0.00 0.00 18 1 0.00 0.05 -0.17 0.00 0.26 -0.91 0.00 -0.04 0.11 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1421.5465 1427.0977 1487.5320 Red. masses -- 1.3213 1.2820 1.0735 Frc consts -- 1.5732 1.5384 1.3995 IR Inten -- 15.0033 4.2011 3.0040 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 0.27 0.23 -0.14 0.09 0.08 0.01 0.00 0.02 2 6 0.07 -0.12 -0.04 0.02 -0.04 -0.01 0.00 0.00 0.00 3 1 -0.23 0.48 -0.04 -0.06 0.16 -0.01 0.01 0.02 0.00 4 1 -0.03 0.43 0.23 -0.01 0.14 0.06 0.00 -0.02 0.00 5 6 -0.03 0.05 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 6 1 0.05 -0.19 0.01 0.02 -0.08 0.00 0.01 0.01 0.00 7 6 0.02 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 8 1 -0.06 0.08 -0.01 0.05 -0.01 -0.01 0.02 0.04 -0.01 9 6 -0.02 0.02 0.00 0.05 -0.03 0.01 -0.03 -0.04 -0.06 10 1 0.06 -0.04 0.00 -0.13 0.11 0.00 0.39 0.54 0.07 11 1 0.05 -0.03 0.01 -0.11 0.09 0.00 0.00 0.08 0.68 12 6 0.04 -0.01 0.02 -0.12 0.03 -0.05 0.00 0.01 0.01 13 1 -0.17 0.06 -0.01 0.52 -0.12 0.03 -0.06 -0.16 -0.03 14 1 -0.12 0.09 -0.07 0.37 -0.29 0.25 0.00 -0.02 -0.16 15 1 -0.11 -0.03 -0.11 0.36 0.11 0.35 0.06 0.00 0.08 16 8 0.00 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.8233 1505.6106 1506.4980 Red. masses -- 1.0424 1.0522 1.0485 Frc consts -- 1.3833 1.4054 1.4021 IR Inten -- 8.6441 4.1001 4.7734 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.10 0.54 -0.17 0.15 0.31 0.05 -0.05 -0.11 2 6 -0.01 0.01 -0.04 -0.04 -0.02 0.01 0.01 0.01 0.00 3 1 -0.05 0.44 -0.01 0.62 0.20 0.08 -0.21 -0.07 -0.03 4 1 -0.15 -0.50 0.22 0.21 0.00 -0.51 -0.07 0.00 0.17 5 6 -0.02 0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 0.00 6 1 0.07 -0.04 -0.02 0.06 0.06 0.01 -0.03 -0.02 -0.01 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 8 1 0.02 -0.01 0.00 -0.04 0.00 0.00 0.05 -0.03 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 10 1 -0.02 -0.01 0.00 0.02 0.02 0.01 0.05 0.11 0.02 11 1 0.01 -0.01 -0.02 -0.02 0.00 0.01 -0.08 0.04 0.08 12 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.04 0.01 13 1 -0.01 0.00 0.00 -0.06 0.20 0.02 -0.14 0.57 0.06 14 1 0.01 -0.01 -0.01 0.10 -0.08 0.06 0.27 -0.21 0.20 15 1 0.00 0.01 -0.01 0.05 0.10 -0.18 0.14 0.28 -0.51 16 8 0.00 0.00 0.00 0.01 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 -0.01 0.00 -0.02 0.03 0.00 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 -- 1512.8583 3053.5200 3057.3910 Red. masses -- 1.0528 1.0387 1.0654 Frc consts -- 1.4197 5.7061 5.8676 IR Inten -- 7.3462 17.6847 19.0313 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 4 1 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.09 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 9 6 0.02 -0.03 -0.03 0.00 0.00 0.02 -0.01 -0.02 -0.07 10 1 0.00 0.14 -0.02 0.03 0.02 -0.21 -0.13 -0.08 0.88 11 1 -0.03 0.04 0.13 -0.04 -0.05 0.01 0.20 0.27 -0.06 12 6 0.01 -0.02 -0.04 -0.04 0.01 -0.03 -0.01 0.00 0.00 13 1 0.39 0.30 0.07 -0.10 -0.08 0.66 -0.01 -0.01 0.08 14 1 -0.25 0.30 0.57 0.31 0.40 -0.08 0.09 0.12 -0.02 15 1 -0.40 -0.26 0.02 0.21 -0.40 -0.18 0.08 -0.16 -0.07 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 46 47 48 A A A Frequencies -- 3064.1517 3068.1976 3113.0160 Red. masses -- 1.0367 1.0840 1.0905 Frc consts -- 5.7350 6.0123 6.2266 IR Inten -- 13.7914 8.4351 2.9292 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.38 0.11 -0.01 -0.02 0.01 0.00 0.01 0.00 2 6 -0.03 0.03 0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.06 0.03 -0.58 0.01 0.01 -0.15 0.00 0.00 -0.03 4 1 0.59 -0.03 0.28 0.02 0.00 0.01 -0.02 0.00 -0.01 5 6 0.00 0.00 0.01 0.01 0.00 -0.08 0.00 0.00 -0.01 6 1 0.01 0.01 -0.10 -0.11 -0.07 0.96 0.00 -0.01 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 8 1 0.00 0.00 0.01 0.01 0.00 -0.13 -0.03 0.01 0.60 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.02 10 1 0.00 0.00 0.01 -0.01 -0.01 0.08 0.02 0.01 -0.14 11 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.39 0.52 -0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.03 0.26 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.27 0.05 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3119.1373 3129.9098 3138.5089 Red. masses -- 1.0931 1.1009 1.1010 Frc consts -- 6.2656 6.3541 6.3897 IR Inten -- 1.1142 28.4137 22.4935 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 4 1 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.09 0.00 0.00 0.03 0.00 0.00 -0.01 7 6 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.01 8 1 -0.04 0.01 0.73 -0.02 0.01 0.25 0.01 0.00 -0.09 9 6 0.02 0.02 -0.01 0.02 0.03 -0.03 -0.02 -0.03 0.02 10 1 -0.02 0.00 0.12 -0.03 -0.02 0.26 0.02 0.01 -0.17 11 1 -0.17 -0.24 0.04 -0.22 -0.30 0.05 0.28 0.37 -0.07 12 6 -0.03 -0.02 0.04 0.03 -0.04 -0.06 -0.02 -0.08 0.01 13 1 0.06 0.05 -0.41 -0.07 -0.07 0.50 0.02 0.01 -0.17 14 1 0.22 0.29 -0.04 0.01 -0.01 -0.01 0.42 0.52 -0.10 15 1 0.08 -0.16 -0.06 -0.30 0.55 0.23 -0.23 0.40 0.18 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 -- 3141.3967 3154.2780 3835.8706 Red. masses -- 1.1032 1.1007 1.0685 Frc consts -- 6.4144 6.4526 9.2631 IR Inten -- 16.0882 7.9873 43.1210 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.11 -0.05 0.44 0.73 -0.19 0.00 0.00 0.00 2 6 -0.05 0.00 -0.08 -0.06 -0.06 0.04 0.00 0.00 0.00 3 1 -0.08 -0.03 0.67 0.03 0.01 -0.41 0.00 0.00 0.00 4 1 0.64 -0.03 0.30 0.21 -0.02 0.11 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.10 0.01 0.00 -0.05 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 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 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 -0.06 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 -0.23 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 -- 937.323771400.713442029.86121 X 0.98637 -0.16454 -0.00074 Y 0.16453 0.98635 -0.00574 Z 0.00168 0.00554 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09241 0.06184 0.04267 Rotational constants (GHZ): 1.92542 1.28844 0.88910 Zero-point vibrational energy 435388.1 (Joules/Mol) 104.06024 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.29 89.69 119.32 180.77 257.65 (Kelvin) 299.55 332.99 360.36 387.34 419.98 495.88 560.91 591.25 706.48 790.71 920.55 1105.66 1241.97 1317.43 1346.22 1380.12 1434.00 1516.33 1570.28 1604.60 1634.70 1663.90 1734.80 1835.41 1857.07 1894.23 1931.99 1965.08 1993.33 2012.10 2033.87 2045.29 2053.27 2140.22 2159.35 2166.24 2167.51 2176.66 4393.33 4398.90 4408.63 4414.45 4478.93 4487.74 4503.24 4515.61 4519.76 4538.30 5518.96 Zero-point correction= 0.165831 (Hartree/Particle) Thermal correction to Energy= 0.176939 Thermal correction to Enthalpy= 0.177883 Thermal correction to Gibbs Free Energy= 0.127950 Sum of electronic and zero-point Energies= -497.696525 Sum of electronic and thermal Energies= -497.685417 Sum of electronic and thermal Enthalpies= -497.684473 Sum of electronic and thermal Free Energies= -497.734405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.031 38.500 105.092 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.368 Vibrational 109.253 32.538 33.733 Vibration 1 0.594 1.981 5.268 Vibration 2 0.597 1.972 4.382 Vibration 3 0.600 1.961 3.820 Vibration 4 0.611 1.927 3.012 Vibration 5 0.629 1.868 2.338 Vibration 6 0.642 1.828 2.059 Vibration 7 0.653 1.793 1.868 Vibration 8 0.663 1.762 1.727 Vibration 9 0.674 1.730 1.601 Vibration 10 0.687 1.689 1.463 Vibration 11 0.723 1.586 1.191 Vibration 12 0.758 1.492 1.001 Vibration 13 0.775 1.446 0.923 Vibration 14 0.847 1.270 0.681 Vibration 15 0.905 1.141 0.545 Q Log10(Q) Ln(Q) Total Bot 0.140317D-58 -58.852890 -135.513788 Total V=0 0.265282D+18 17.423708 40.119570 Vib (Bot) 0.194584D-72 -72.710892 -167.423017 Vib (Bot) 1 0.519578D+01 0.715651 1.647847 Vib (Bot) 2 0.331188D+01 0.520074 1.197515 Vib (Bot) 3 0.248205D+01 0.394810 0.909084 Vib (Bot) 4 0.162431D+01 0.210669 0.485083 Vib (Bot) 5 0.112197D+01 0.049981 0.115086 Vib (Bot) 6 0.954680D+00 -0.020142 -0.046379 Vib (Bot) 7 0.850472D+00 -0.070340 -0.161964 Vib (Bot) 8 0.779066D+00 -0.108426 -0.249659 Vib (Bot) 9 0.718166D+00 -0.143775 -0.331055 Vib (Bot) 10 0.654441D+00 -0.184129 -0.423974 Vib (Bot) 11 0.537165D+00 -0.269892 -0.621450 Vib (Bot) 12 0.460557D+00 -0.336716 -0.775318 Vib (Bot) 13 0.430229D+00 -0.366301 -0.843439 Vib (Bot) 14 0.337370D+00 -0.471894 -1.086576 Vib (Bot) 15 0.285669D+00 -0.544137 -1.252921 Vib (V=0) 0.367880D+04 3.565706 8.210341 Vib (V=0) 1 0.571978D+01 0.757379 1.743931 Vib (V=0) 2 0.384941D+01 0.585394 1.347919 Vib (V=0) 3 0.303191D+01 0.481716 1.109192 Vib (V=0) 4 0.219952D+01 0.342329 0.788241 Vib (V=0) 5 0.172834D+01 0.237629 0.547161 Vib (V=0) 6 0.157769D+01 0.198021 0.455961 Vib (V=0) 7 0.148656D+01 0.172183 0.396466 Vib (V=0) 8 0.142571D+01 0.154032 0.354672 Vib (V=0) 9 0.137508D+01 0.138327 0.318511 Vib (V=0) 10 0.132359D+01 0.121752 0.280344 Vib (V=0) 11 0.123386D+01 0.091265 0.210145 Vib (V=0) 12 0.117979D+01 0.071804 0.165336 Vib (V=0) 13 0.115962D+01 0.064315 0.148091 Vib (V=0) 14 0.110317D+01 0.042644 0.098191 Vib (V=0) 15 0.107585D+01 0.031753 0.073114 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.584385D+06 5.766699 13.278315 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002025 0.000003300 0.000000886 2 6 0.000001668 0.000003011 0.000000025 3 1 0.000002554 0.000002679 0.000003104 4 1 -0.000001784 0.000001976 -0.000000261 5 6 0.000004996 0.000000497 -0.000004723 6 1 -0.000004086 0.000000038 0.000002268 7 6 -0.000005634 -0.000011595 0.000007510 8 1 -0.000001169 0.000003095 -0.000000997 9 6 0.000000906 -0.000001153 0.000000794 10 1 0.000000411 0.000001646 -0.000002098 11 1 -0.000003857 -0.000001146 -0.000000704 12 6 -0.000003397 -0.000001495 0.000001451 13 1 -0.000000498 -0.000001997 0.000000432 14 1 0.000001523 0.000001072 -0.000001499 15 1 0.000001152 -0.000002509 -0.000002244 16 8 -0.000003739 -0.000008465 0.000017654 17 8 0.000012143 -0.000000237 -0.000017588 18 1 -0.000010524 0.000004039 0.000001204 19 8 0.000004976 -0.000003306 -0.000020039 20 8 0.000002333 0.000010550 0.000014825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020039 RMS 0.000006033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018629 RMS 0.000003671 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00111 0.00195 0.00248 0.00256 0.00326 Eigenvalues --- 0.00759 0.01347 0.03421 0.03681 0.03864 Eigenvalues --- 0.03978 0.04474 0.04563 0.04569 0.04585 Eigenvalues --- 0.05402 0.05556 0.06544 0.07087 0.07288 Eigenvalues --- 0.10598 0.12303 0.12372 0.13247 0.14021 Eigenvalues --- 0.14503 0.15960 0.16797 0.17624 0.18714 Eigenvalues --- 0.19923 0.20849 0.21513 0.24689 0.28348 Eigenvalues --- 0.28821 0.29767 0.30632 0.31989 0.32523 Eigenvalues --- 0.33437 0.33846 0.33872 0.34172 0.34247 Eigenvalues --- 0.34614 0.34733 0.34848 0.34891 0.35149 Eigenvalues --- 0.35401 0.44250 0.52751 0.53950 Angle between quadratic step and forces= 81.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046823 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00000 0.00000 0.00001 0.00001 2.05588 R2 2.05829 0.00000 0.00000 0.00001 0.00001 2.05830 R3 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R4 2.86665 0.00001 0.00000 0.00002 0.00002 2.86667 R5 2.06626 0.00000 0.00000 -0.00001 -0.00001 2.06626 R6 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R7 2.68697 0.00001 0.00000 0.00003 0.00003 2.68699 R8 2.05775 0.00000 0.00000 0.00000 0.00000 2.05774 R9 2.86383 0.00000 0.00000 0.00000 0.00000 2.86382 R10 2.75138 0.00001 0.00000 0.00005 0.00005 2.75143 R11 2.06529 0.00000 0.00000 0.00001 0.00001 2.06530 R12 2.05825 0.00000 0.00000 0.00001 0.00001 2.05826 R13 2.87747 0.00000 0.00000 0.00000 0.00000 2.87747 R14 2.06141 0.00000 0.00000 0.00000 0.00000 2.06141 R15 2.05886 0.00000 0.00000 0.00001 0.00001 2.05887 R16 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 R17 2.69756 -0.00002 0.00000 -0.00007 -0.00007 2.69749 R18 1.81812 0.00001 0.00000 0.00002 0.00002 1.81814 R19 2.45918 0.00002 0.00000 0.00004 0.00004 2.45921 A1 1.88245 0.00000 0.00000 -0.00002 -0.00002 1.88243 A2 1.89109 0.00000 0.00000 -0.00001 -0.00001 1.89108 A3 1.92991 0.00000 0.00000 -0.00001 -0.00001 1.92990 A4 1.90740 0.00000 0.00000 0.00001 0.00001 1.90742 A5 1.93729 0.00000 0.00000 0.00002 0.00002 1.93731 A6 1.91478 0.00000 0.00000 0.00000 0.00000 1.91479 A7 1.91899 0.00000 0.00000 -0.00001 -0.00001 1.91898 A8 1.98263 -0.00001 0.00000 -0.00002 -0.00002 1.98261 A9 1.96249 0.00001 0.00000 0.00003 0.00003 1.96252 A10 1.88676 0.00000 0.00000 0.00008 0.00008 1.88683 A11 1.77010 0.00000 0.00000 -0.00002 -0.00002 1.77007 A12 1.92965 0.00000 0.00000 -0.00005 -0.00005 1.92960 A13 1.92751 0.00000 0.00000 -0.00005 -0.00005 1.92746 A14 1.98787 0.00000 0.00000 0.00001 0.00001 1.98788 A15 1.86468 0.00000 0.00000 0.00003 0.00003 1.86472 A16 1.94934 0.00000 0.00000 0.00006 0.00006 1.94940 A17 1.85568 0.00000 0.00000 -0.00002 -0.00002 1.85566 A18 1.87089 0.00000 0.00000 -0.00003 -0.00003 1.87086 A19 1.89687 0.00000 0.00000 -0.00005 -0.00005 1.89682 A20 1.87455 0.00000 0.00000 0.00002 0.00002 1.87457 A21 1.97034 0.00000 0.00000 -0.00001 -0.00001 1.97034 A22 1.86189 0.00000 0.00000 0.00002 0.00002 1.86191 A23 1.92889 0.00000 0.00000 -0.00001 -0.00001 1.92888 A24 1.92726 0.00000 0.00000 0.00003 0.00003 1.92730 A25 1.93471 0.00000 0.00000 0.00000 0.00000 1.93471 A26 1.94502 0.00000 0.00000 -0.00002 -0.00002 1.94500 A27 1.93102 0.00000 0.00000 0.00002 0.00002 1.93104 A28 1.88395 0.00000 0.00000 0.00001 0.00001 1.88396 A29 1.88260 0.00000 0.00000 0.00001 0.00001 1.88261 A30 1.88431 0.00000 0.00000 -0.00002 -0.00002 1.88430 A31 1.89810 0.00001 0.00000 0.00004 0.00004 1.89814 A32 1.77280 0.00000 0.00000 0.00002 0.00002 1.77282 A33 1.97714 0.00000 0.00000 -0.00002 -0.00002 1.97712 D1 -1.03264 0.00000 0.00000 0.00026 0.00026 -1.03238 D2 1.08417 0.00000 0.00000 0.00033 0.00033 1.08450 D3 -2.99087 0.00000 0.00000 0.00027 0.00027 -2.99059 D4 -3.12117 0.00000 0.00000 0.00027 0.00027 -3.12090 D5 -1.00436 0.00000 0.00000 0.00035 0.00035 -1.00401 D6 1.20379 0.00000 0.00000 0.00029 0.00029 1.20408 D7 1.05220 0.00000 0.00000 0.00024 0.00024 1.05244 D8 -3.11418 0.00000 0.00000 0.00032 0.00032 -3.11386 D9 -0.90603 0.00000 0.00000 0.00026 0.00026 -0.90577 D10 0.91606 0.00000 0.00000 0.00037 0.00037 0.91643 D11 3.12598 0.00000 0.00000 0.00041 0.00041 3.12639 D12 -1.09496 0.00000 0.00000 0.00040 0.00040 -1.09457 D13 3.05081 0.00000 0.00000 0.00039 0.00039 3.05120 D14 -1.02246 0.00000 0.00000 0.00043 0.00043 -1.02203 D15 1.03978 0.00000 0.00000 0.00042 0.00042 1.04020 D16 -1.30925 0.00000 0.00000 0.00038 0.00038 -1.30887 D17 0.90067 0.00000 0.00000 0.00042 0.00042 0.90109 D18 2.96291 0.00000 0.00000 0.00041 0.00041 2.96332 D19 -1.15195 0.00000 0.00000 0.00009 0.00009 -1.15186 D20 3.08240 0.00000 0.00000 0.00010 0.00010 3.08250 D21 1.08439 0.00000 0.00000 0.00004 0.00004 1.08444 D22 1.06487 0.00000 0.00000 0.00052 0.00052 1.06539 D23 -0.94323 0.00000 0.00000 0.00052 0.00052 -0.94271 D24 -3.07184 0.00000 0.00000 0.00047 0.00047 -3.07137 D25 -3.01985 0.00000 0.00000 0.00050 0.00050 -3.01935 D26 1.25524 0.00000 0.00000 0.00050 0.00050 1.25574 D27 -0.87337 0.00000 0.00000 0.00045 0.00045 -0.87292 D28 -0.99381 0.00000 0.00000 0.00050 0.00050 -0.99332 D29 -3.00191 0.00000 0.00000 0.00049 0.00049 -3.00142 D30 1.15266 0.00000 0.00000 0.00044 0.00044 1.15311 D31 1.78174 0.00000 0.00000 0.00003 0.00003 1.78177 D32 -0.27699 0.00000 0.00000 0.00009 0.00009 -0.27690 D33 -2.36415 0.00000 0.00000 0.00004 0.00004 -2.36411 D34 1.04957 0.00000 0.00000 0.00031 0.00031 1.04988 D35 -1.04916 0.00000 0.00000 0.00031 0.00031 -1.04885 D36 3.13734 0.00000 0.00000 0.00033 0.00033 3.13767 D37 -3.10506 0.00000 0.00000 0.00023 0.00023 -3.10483 D38 1.07940 0.00000 0.00000 0.00023 0.00023 1.07963 D39 -1.01729 0.00000 0.00000 0.00025 0.00025 -1.01704 D40 -1.04910 0.00000 0.00000 0.00027 0.00027 -1.04883 D41 3.13536 0.00000 0.00000 0.00027 0.00027 3.13563 D42 1.03867 0.00000 0.00000 0.00029 0.00029 1.03896 D43 1.86904 0.00000 0.00000 -0.00018 -0.00018 1.86886 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-5.968260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5354 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4219 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5155 -DE/DX = 0.0 ! ! R10 R(7,19) 1.456 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0909 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4275 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8566 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3513 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5757 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2862 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9983 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7091 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9503 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.5965 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.4424 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1031 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.419 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.5607 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.4383 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.8965 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.8386 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.6891 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.3225 -DE/DX = 0.0 ! ! A18 A(9,7,19) 107.194 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.6828 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4037 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8924 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6786 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5174 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4241 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8508 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.4413 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6395 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9426 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8651 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9632 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.7532 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.574 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.2818 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.1659 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.1185 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.364 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.83 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.5456 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.9719 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.2863 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.4292 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.9117 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 52.4866 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 179.1054 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -62.7367 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 174.7985 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -58.5827 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 59.5753 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -75.0144 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.6044 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 169.7623 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -66.0016 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.6084 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.1312 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 61.0124 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -54.043 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.0034 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -173.0248 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 71.9199 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -50.0406 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -56.9414 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -171.9968 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 66.0428 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 102.086 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -15.8701 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -135.4558 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.1358 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.1122 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.7563 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.9067 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.8452 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.2862 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.1089 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.6431 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.5116 -DE/DX = 0.0 ! ! 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 2 days 15 hours 57 minutes 39.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 19:31:31 2017.