Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224568/Gau-116038.inp" -scrdir="/scratch/7224568/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 116052. 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 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r012.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.48928 1.00792 1.95417 6 -1.28059 0.3698 1.54634 1 -1.35273 -0.54232 2.15125 1 -2.22525 0.91449 1.62752 6 -1.00119 0.03035 0.08576 1 -0.88038 0.95008 -0.50041 6 0.2031 -0.89778 -0.1343 1 0.228 -1.20507 -1.18737 1 0.0592 -1.80908 0.46148 6 1.56596 -0.30795 0.23334 1 1.56531 0.13481 1.23246 6 2.71035 -1.29947 0.06813 1 2.75134 -1.68573 -0.95634 1 2.56755 -2.14609 0.74852 1 3.66941 -0.82634 0.30112 8 -2.08637 -0.72604 -0.4911 8 -3.26306 0.13294 -0.52174 1 -3.38336 0.22345 -1.48457 8 1.8676 0.80907 -0.6876 8 1.51987 1.98581 -0.19249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0969 estimate D2E/DX2 ! ! R3 R(2,4) 1.0935 estimate D2E/DX2 ! ! R4 R(2,5) 1.5253 estimate D2E/DX2 ! ! R5 R(5,6) 1.0973 estimate D2E/DX2 ! ! R6 R(5,7) 1.5363 estimate D2E/DX2 ! ! R7 R(5,16) 1.4431 estimate D2E/DX2 ! ! R8 R(7,8) 1.0973 estimate D2E/DX2 ! ! R9 R(7,9) 1.0982 estimate D2E/DX2 ! ! R10 R(7,10) 1.5299 estimate D2E/DX2 ! ! R11 R(10,11) 1.0928 estimate D2E/DX2 ! ! R12 R(10,12) 1.5232 estimate D2E/DX2 ! ! R13 R(10,19) 1.4788 estimate D2E/DX2 ! ! R14 R(12,13) 1.0956 estimate D2E/DX2 ! ! R15 R(12,14) 1.0955 estimate D2E/DX2 ! ! R16 R(12,15) 1.0945 estimate D2E/DX2 ! ! R17 R(16,17) 1.4572 estimate D2E/DX2 ! ! R18 R(17,18) 0.9745 estimate D2E/DX2 ! ! R19 R(19,20) 1.3232 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.0654 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8353 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7237 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4493 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7984 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.8889 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1913 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.5315 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.203 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0935 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.974 estimate D2E/DX2 ! ! A12 A(7,5,16) 102.4481 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9322 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.7168 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.5298 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9315 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.5649 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.8356 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.0473 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.0959 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.862 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.3055 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.2751 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.7183 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.0397 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.7414 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.724 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.25 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.582 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4267 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.8579 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0904 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6517 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -55.9825 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 68.7822 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.6742 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.1335 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -52.3688 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.1749 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 63.0376 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -172.1976 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.654 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 171.362 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 55.1759 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -66.1698 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -63.8216 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 179.9924 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 58.6466 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 50.8395 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -65.3466 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 173.3076 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 65.3662 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -55.6357 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -171.8346 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 49.9683 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 176.7573 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -66.0543 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 172.6317 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -60.5793 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 56.6091 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -71.8508 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 54.9382 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 172.1266 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 56.9571 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.6815 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 177.6594 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -175.8624 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 64.4991 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -55.16 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.0639 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.2976 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 58.6385 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 94.8725 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -25.4257 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -143.3391 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 114.282 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 -0.489277 1.007921 1.954171 2 6 0 -1.280585 0.369797 1.546336 3 1 0 -1.352730 -0.542322 2.151246 4 1 0 -2.225252 0.914489 1.627523 5 6 0 -1.001188 0.030354 0.085755 6 1 0 -0.880375 0.950081 -0.500409 7 6 0 0.203099 -0.897783 -0.134297 8 1 0 0.228004 -1.205072 -1.187366 9 1 0 0.059197 -1.809079 0.461481 10 6 0 1.565958 -0.307949 0.233335 11 1 0 1.565305 0.134806 1.232461 12 6 0 2.710352 -1.299472 0.068134 13 1 0 2.751341 -1.685734 -0.956339 14 1 0 2.567548 -2.146085 0.748518 15 1 0 3.669412 -0.826344 0.301122 16 8 0 -2.086366 -0.726044 -0.491102 17 8 0 -3.263062 0.132943 -0.521735 18 1 0 -3.383365 0.223452 -1.484573 19 8 0 1.867603 0.809071 -0.687601 20 8 0 1.519871 1.985805 -0.192489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095308 0.000000 3 H 1.785397 1.096851 0.000000 4 H 1.768909 1.093470 1.777042 0.000000 5 C 2.169947 1.525313 2.172048 2.158026 0.000000 6 H 2.486215 2.164732 3.079230 2.517550 1.097307 7 C 2.910806 2.575384 2.787591 3.505029 1.536284 8 H 3.909103 3.497024 3.752904 4.293554 2.158246 9 H 3.234878 2.778386 2.540377 3.741147 2.156177 10 C 2.986098 3.207198 3.500293 4.220354 2.593543 11 H 2.346168 2.872774 3.133304 3.890026 2.812958 12 C 4.372508 4.571555 4.628311 5.629698 3.942623 13 H 5.121372 5.171558 5.273317 6.180937 4.255866 14 H 4.554726 4.666294 4.461870 5.754189 4.232259 15 H 4.836506 5.242498 5.359621 6.287838 4.753401 16 O 3.396570 2.449756 2.748450 2.683134 1.443092 17 O 3.819631 2.874584 3.354129 2.511409 2.344279 18 H 4.562466 3.691817 4.234273 3.391740 2.859717 19 O 3.545897 3.885167 4.500651 4.703443 3.071554 20 O 3.098561 3.671178 4.487355 4.299547 3.202647 6 7 8 9 10 6 H 0.000000 7 C 2.173144 0.000000 8 H 2.518948 1.097270 0.000000 9 H 3.069363 1.098235 1.764091 0.000000 10 C 2.847027 1.529850 2.147869 2.139105 0.000000 11 H 3.106262 2.188578 3.072330 2.577103 1.092834 12 C 4.275167 2.547283 2.783387 2.728194 1.523170 13 H 4.510516 2.791085 2.579077 3.045171 2.172268 14 H 4.799400 2.815713 3.179091 2.547114 2.155769 15 H 4.949616 3.494284 3.768597 3.745015 2.167452 16 O 2.064920 2.323457 2.463851 2.585308 3.746876 17 O 2.519001 3.636864 3.797485 3.971847 4.907540 18 H 2.785952 3.992886 3.894997 4.446295 5.265871 19 O 2.757954 2.447462 2.644773 3.383110 1.478799 20 O 2.632246 3.170545 3.583350 4.118542 2.333400 11 12 13 14 15 11 H 0.000000 12 C 2.173463 0.000000 13 H 3.084136 1.095638 0.000000 14 H 2.537943 1.095477 1.775455 0.000000 15 H 2.493686 1.094500 1.778374 1.776509 0.000000 16 O 4.128733 4.863134 4.953873 5.021164 5.810909 17 O 5.137152 6.171016 6.298374 6.387764 7.046738 18 H 5.646190 6.470207 6.446599 6.783418 7.350676 19 O 2.057342 2.393181 2.660313 3.359361 2.626532 20 O 2.336396 3.504028 3.947174 4.365276 3.573844 16 17 18 19 20 16 O 0.000000 17 O 1.457193 0.000000 18 H 1.889639 0.974537 0.000000 19 O 4.246064 5.177681 5.343293 0.000000 20 O 4.521973 5.139839 5.368155 1.323161 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 -0.489277 1.007921 1.954171 2 6 0 -1.280585 0.369797 1.546336 3 1 0 -1.352730 -0.542322 2.151246 4 1 0 -2.225252 0.914489 1.627523 5 6 0 -1.001188 0.030354 0.085755 6 1 0 -0.880375 0.950081 -0.500409 7 6 0 0.203099 -0.897783 -0.134297 8 1 0 0.228004 -1.205072 -1.187366 9 1 0 0.059197 -1.809079 0.461481 10 6 0 1.565958 -0.307949 0.233335 11 1 0 1.565305 0.134806 1.232461 12 6 0 2.710352 -1.299472 0.068134 13 1 0 2.751341 -1.685734 -0.956339 14 1 0 2.567548 -2.146085 0.748518 15 1 0 3.669412 -0.826344 0.301122 16 8 0 -2.086366 -0.726044 -0.491102 17 8 0 -3.263062 0.132943 -0.521735 18 1 0 -3.383365 0.223452 -1.484573 19 8 0 1.867603 0.809071 -0.687601 20 8 0 1.519871 1.985805 -0.192489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5977149 0.8463255 0.7621240 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 489.4146736791 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 = 489.4028294869 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-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) = -497.862905290 A.U. after 19 cycles NFock= 19 Conv=0.70D-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 -- -19.37458 -19.32784 -19.31511 -19.31284 -10.36942 Alpha occ. eigenvalues -- -10.35082 -10.30823 -10.30157 -10.27868 -1.29458 Alpha occ. eigenvalues -- -1.22129 -1.02326 -0.99526 -0.88921 -0.84876 Alpha occ. eigenvalues -- -0.80298 -0.72346 -0.68572 -0.62874 -0.61983 Alpha occ. eigenvalues -- -0.59859 -0.57367 -0.57325 -0.55649 -0.52558 Alpha occ. eigenvalues -- -0.50896 -0.49987 -0.49262 -0.48338 -0.47583 Alpha occ. eigenvalues -- -0.45512 -0.44347 -0.42295 -0.39643 -0.37319 Alpha occ. eigenvalues -- -0.37127 -0.35697 Alpha virt. eigenvalues -- 0.02789 0.03362 0.03737 0.04267 0.05176 Alpha virt. eigenvalues -- 0.05579 0.06055 0.06725 0.06823 0.07637 Alpha virt. eigenvalues -- 0.07990 0.09262 0.10496 0.10848 0.10939 Alpha virt. eigenvalues -- 0.11255 0.11834 0.12354 0.12560 0.13294 Alpha virt. eigenvalues -- 0.13561 0.14155 0.14371 0.14869 0.15115 Alpha virt. eigenvalues -- 0.15411 0.15836 0.16071 0.16873 0.17522 Alpha virt. eigenvalues -- 0.17802 0.18781 0.19738 0.20015 0.20249 Alpha virt. eigenvalues -- 0.20562 0.21092 0.21925 0.22618 0.22800 Alpha virt. eigenvalues -- 0.23656 0.23953 0.24375 0.24830 0.25533 Alpha virt. eigenvalues -- 0.25819 0.26129 0.26809 0.27616 0.27899 Alpha virt. eigenvalues -- 0.28194 0.29322 0.29454 0.29663 0.30089 Alpha virt. eigenvalues -- 0.30747 0.31098 0.32273 0.32412 0.32593 Alpha virt. eigenvalues -- 0.33064 0.33881 0.34080 0.35010 0.35649 Alpha virt. eigenvalues -- 0.35832 0.36150 0.36839 0.37318 0.37677 Alpha virt. eigenvalues -- 0.38009 0.38485 0.38788 0.39647 0.40222 Alpha virt. eigenvalues -- 0.40573 0.40887 0.41790 0.41990 0.42363 Alpha virt. eigenvalues -- 0.43016 0.43218 0.43510 0.43889 0.44465 Alpha virt. eigenvalues -- 0.44624 0.44947 0.45788 0.45961 0.46380 Alpha virt. eigenvalues -- 0.47194 0.47708 0.48117 0.48783 0.49549 Alpha virt. eigenvalues -- 0.50033 0.50509 0.51217 0.52035 0.52165 Alpha virt. eigenvalues -- 0.52892 0.53548 0.54261 0.54636 0.55519 Alpha virt. eigenvalues -- 0.56201 0.56651 0.56986 0.57967 0.58513 Alpha virt. eigenvalues -- 0.58990 0.60123 0.60696 0.61176 0.61507 Alpha virt. eigenvalues -- 0.62249 0.63124 0.63366 0.64414 0.64989 Alpha virt. eigenvalues -- 0.65423 0.66680 0.67011 0.67570 0.68935 Alpha virt. eigenvalues -- 0.69633 0.70687 0.71891 0.73066 0.73457 Alpha virt. eigenvalues -- 0.73864 0.74417 0.75351 0.75634 0.76250 Alpha virt. eigenvalues -- 0.76922 0.78049 0.78178 0.79189 0.79469 Alpha virt. eigenvalues -- 0.80117 0.80214 0.80898 0.81877 0.82237 Alpha virt. eigenvalues -- 0.82974 0.84195 0.84408 0.85053 0.85949 Alpha virt. eigenvalues -- 0.86198 0.86780 0.87209 0.88171 0.88652 Alpha virt. eigenvalues -- 0.89114 0.90255 0.90449 0.91099 0.91473 Alpha virt. eigenvalues -- 0.91996 0.92422 0.92810 0.93791 0.94989 Alpha virt. eigenvalues -- 0.95030 0.95538 0.96169 0.97079 0.97462 Alpha virt. eigenvalues -- 0.97825 0.98364 0.99453 1.00152 1.00425 Alpha virt. eigenvalues -- 1.01267 1.01807 1.02886 1.03155 1.03454 Alpha virt. eigenvalues -- 1.04257 1.05463 1.05983 1.06789 1.06921 Alpha virt. eigenvalues -- 1.07673 1.08084 1.09136 1.09448 1.10623 Alpha virt. eigenvalues -- 1.11139 1.11311 1.12367 1.13273 1.14313 Alpha virt. eigenvalues -- 1.14901 1.15215 1.16375 1.16620 1.16895 Alpha virt. eigenvalues -- 1.18243 1.18518 1.19016 1.19669 1.20623 Alpha virt. eigenvalues -- 1.21559 1.22281 1.23100 1.24075 1.25843 Alpha virt. eigenvalues -- 1.26167 1.26852 1.27936 1.28638 1.29257 Alpha virt. eigenvalues -- 1.30087 1.30783 1.31570 1.32673 1.33113 Alpha virt. eigenvalues -- 1.34180 1.34882 1.35600 1.36711 1.37519 Alpha virt. eigenvalues -- 1.38269 1.39125 1.40263 1.41150 1.42204 Alpha virt. eigenvalues -- 1.43940 1.44091 1.45078 1.45251 1.46324 Alpha virt. eigenvalues -- 1.46976 1.47663 1.48752 1.49604 1.50896 Alpha virt. eigenvalues -- 1.51150 1.51320 1.51827 1.52684 1.53253 Alpha virt. eigenvalues -- 1.53812 1.54530 1.55417 1.55996 1.56594 Alpha virt. eigenvalues -- 1.57539 1.58443 1.58581 1.59469 1.60397 Alpha virt. eigenvalues -- 1.61152 1.61934 1.62496 1.63061 1.64245 Alpha virt. eigenvalues -- 1.64713 1.64947 1.65659 1.67092 1.67630 Alpha virt. eigenvalues -- 1.69101 1.69313 1.70316 1.70803 1.70983 Alpha virt. eigenvalues -- 1.72682 1.73027 1.74341 1.74547 1.75479 Alpha virt. eigenvalues -- 1.76514 1.77744 1.78163 1.79110 1.79995 Alpha virt. eigenvalues -- 1.80826 1.82284 1.83416 1.83932 1.84382 Alpha virt. eigenvalues -- 1.84840 1.85298 1.86328 1.87241 1.87358 Alpha virt. eigenvalues -- 1.88318 1.89819 1.91054 1.91799 1.93188 Alpha virt. eigenvalues -- 1.94754 1.95635 1.97480 1.98604 1.99926 Alpha virt. eigenvalues -- 2.00413 2.01352 2.01982 2.02703 2.03362 Alpha virt. eigenvalues -- 2.05087 2.06428 2.07863 2.08623 2.10122 Alpha virt. eigenvalues -- 2.11094 2.11543 2.11909 2.13681 2.14802 Alpha virt. eigenvalues -- 2.15211 2.15463 2.16901 2.17503 2.18430 Alpha virt. eigenvalues -- 2.19462 2.20366 2.21709 2.23273 2.23705 Alpha virt. eigenvalues -- 2.24303 2.25145 2.26197 2.27051 2.28471 Alpha virt. eigenvalues -- 2.29674 2.31253 2.34061 2.34391 2.35562 Alpha virt. eigenvalues -- 2.37148 2.37702 2.38490 2.39756 2.40182 Alpha virt. eigenvalues -- 2.42099 2.42758 2.43669 2.45365 2.45876 Alpha virt. eigenvalues -- 2.47351 2.49550 2.50012 2.50688 2.54125 Alpha virt. eigenvalues -- 2.57095 2.57256 2.59199 2.60131 2.61683 Alpha virt. eigenvalues -- 2.62192 2.63871 2.66523 2.68380 2.70397 Alpha virt. eigenvalues -- 2.71901 2.74769 2.75496 2.76735 2.77592 Alpha virt. eigenvalues -- 2.81106 2.82343 2.83361 2.84750 2.86590 Alpha virt. eigenvalues -- 2.90286 2.91432 2.94203 2.96025 2.96556 Alpha virt. eigenvalues -- 2.98843 3.01728 3.02897 3.04484 3.08238 Alpha virt. eigenvalues -- 3.11037 3.11077 3.12925 3.16335 3.20256 Alpha virt. eigenvalues -- 3.20586 3.21349 3.23604 3.26110 3.28295 Alpha virt. eigenvalues -- 3.28926 3.29339 3.30340 3.32123 3.32522 Alpha virt. eigenvalues -- 3.33139 3.34806 3.37718 3.39200 3.41478 Alpha virt. eigenvalues -- 3.42914 3.44085 3.44693 3.46562 3.47811 Alpha virt. eigenvalues -- 3.48869 3.49696 3.50657 3.53061 3.53649 Alpha virt. eigenvalues -- 3.55216 3.55891 3.57050 3.58509 3.59898 Alpha virt. eigenvalues -- 3.60995 3.61740 3.62779 3.63961 3.67052 Alpha virt. eigenvalues -- 3.67755 3.69120 3.69724 3.70821 3.71089 Alpha virt. eigenvalues -- 3.73038 3.73964 3.75304 3.76070 3.77805 Alpha virt. eigenvalues -- 3.79561 3.80462 3.81297 3.82862 3.84159 Alpha virt. eigenvalues -- 3.85930 3.89530 3.90856 3.91720 3.92621 Alpha virt. eigenvalues -- 3.94357 3.94851 3.95605 3.97194 3.99822 Alpha virt. eigenvalues -- 4.00552 4.01378 4.03392 4.03904 4.04428 Alpha virt. eigenvalues -- 4.05276 4.06924 4.08477 4.08928 4.09411 Alpha virt. eigenvalues -- 4.10163 4.11738 4.13232 4.14759 4.15377 Alpha virt. eigenvalues -- 4.16503 4.19948 4.21138 4.21618 4.24428 Alpha virt. eigenvalues -- 4.25031 4.27208 4.30014 4.31642 4.33440 Alpha virt. eigenvalues -- 4.33464 4.34735 4.37914 4.38243 4.40886 Alpha virt. eigenvalues -- 4.41623 4.43301 4.44084 4.45998 4.47836 Alpha virt. eigenvalues -- 4.49314 4.50813 4.52309 4.53252 4.54955 Alpha virt. eigenvalues -- 4.57402 4.57806 4.58579 4.59604 4.62237 Alpha virt. eigenvalues -- 4.63135 4.64544 4.66243 4.67524 4.68254 Alpha virt. eigenvalues -- 4.70509 4.71947 4.73522 4.74374 4.75568 Alpha virt. eigenvalues -- 4.79001 4.80736 4.81004 4.84275 4.87630 Alpha virt. eigenvalues -- 4.89909 4.91634 4.92698 4.94879 4.96721 Alpha virt. eigenvalues -- 4.97260 4.99281 5.00257 5.01334 5.03048 Alpha virt. eigenvalues -- 5.04305 5.06301 5.07318 5.09003 5.09743 Alpha virt. eigenvalues -- 5.10572 5.12762 5.14550 5.16587 5.17765 Alpha virt. eigenvalues -- 5.18992 5.21213 5.23026 5.24328 5.25390 Alpha virt. eigenvalues -- 5.26242 5.27755 5.29357 5.30325 5.31529 Alpha virt. eigenvalues -- 5.32890 5.35675 5.38898 5.40975 5.42709 Alpha virt. eigenvalues -- 5.47687 5.49974 5.52017 5.54028 5.54593 Alpha virt. eigenvalues -- 5.55949 5.59856 5.62423 5.66187 5.67655 Alpha virt. eigenvalues -- 5.74386 5.76733 5.78745 5.82690 5.84888 Alpha virt. eigenvalues -- 5.85651 5.89516 5.90811 5.92488 5.94578 Alpha virt. eigenvalues -- 5.97475 5.99179 6.01705 6.05976 6.08232 Alpha virt. eigenvalues -- 6.11480 6.20151 6.23760 6.25271 6.27543 Alpha virt. eigenvalues -- 6.29842 6.31832 6.33324 6.40101 6.41660 Alpha virt. eigenvalues -- 6.44764 6.46349 6.48960 6.49656 6.54737 Alpha virt. eigenvalues -- 6.56757 6.57753 6.60860 6.62587 6.62689 Alpha virt. eigenvalues -- 6.64242 6.66860 6.66920 6.70836 6.74419 Alpha virt. eigenvalues -- 6.79615 6.80694 6.82047 6.86741 6.87328 Alpha virt. eigenvalues -- 6.89166 6.92991 6.94148 6.97433 6.99457 Alpha virt. eigenvalues -- 7.02565 7.06911 7.07811 7.11173 7.14586 Alpha virt. eigenvalues -- 7.16346 7.18681 7.22285 7.23319 7.29903 Alpha virt. eigenvalues -- 7.37320 7.44660 7.46252 7.56873 7.69679 Alpha virt. eigenvalues -- 7.79277 7.80927 7.86682 8.14678 8.28640 Alpha virt. eigenvalues -- 8.31482 13.46366 14.50522 15.00260 15.30840 Alpha virt. eigenvalues -- 17.18708 17.27394 17.37275 17.95600 18.88403 Beta occ. eigenvalues -- -19.36562 -19.31508 -19.31283 -19.31093 -10.36973 Beta occ. eigenvalues -- -10.35082 -10.30798 -10.30149 -10.27868 -1.26577 Beta occ. eigenvalues -- -1.22125 -1.02280 -0.96961 -0.87737 -0.84244 Beta occ. eigenvalues -- -0.80240 -0.71971 -0.68352 -0.61999 -0.61080 Beta occ. eigenvalues -- -0.58770 -0.57050 -0.55099 -0.54222 -0.51511 Beta occ. eigenvalues -- -0.50311 -0.49476 -0.48627 -0.48122 -0.46349 Beta occ. eigenvalues -- -0.44795 -0.43710 -0.42061 -0.39631 -0.35869 Beta occ. eigenvalues -- -0.35317 Beta virt. eigenvalues -- -0.03749 0.02796 0.03367 0.03751 0.04289 Beta virt. eigenvalues -- 0.05173 0.05629 0.06068 0.06730 0.06829 Beta virt. eigenvalues -- 0.07646 0.08009 0.09274 0.10551 0.10909 Beta virt. eigenvalues -- 0.11008 0.11267 0.11920 0.12368 0.12634 Beta virt. eigenvalues -- 0.13301 0.13620 0.14278 0.14659 0.14908 Beta virt. eigenvalues -- 0.15125 0.15525 0.15839 0.16086 0.16877 Beta virt. eigenvalues -- 0.17579 0.17979 0.18998 0.19792 0.20108 Beta virt. eigenvalues -- 0.20495 0.20657 0.21234 0.22134 0.22677 Beta virt. eigenvalues -- 0.22871 0.23843 0.24120 0.24465 0.24858 Beta virt. eigenvalues -- 0.25602 0.25823 0.26265 0.26970 0.27619 Beta virt. eigenvalues -- 0.28052 0.28248 0.29385 0.29547 0.29772 Beta virt. eigenvalues -- 0.30105 0.30826 0.31122 0.32288 0.32477 Beta virt. eigenvalues -- 0.32675 0.33137 0.33908 0.34104 0.35010 Beta virt. eigenvalues -- 0.35712 0.35856 0.36197 0.36873 0.37350 Beta virt. eigenvalues -- 0.37704 0.38070 0.38535 0.38847 0.39678 Beta virt. eigenvalues -- 0.40289 0.40608 0.40894 0.41784 0.42055 Beta virt. eigenvalues -- 0.42379 0.43039 0.43227 0.43561 0.43982 Beta virt. eigenvalues -- 0.44491 0.44651 0.44951 0.45866 0.45981 Beta virt. eigenvalues -- 0.46394 0.47209 0.47711 0.48168 0.48824 Beta virt. eigenvalues -- 0.49565 0.50050 0.50549 0.51249 0.52054 Beta virt. eigenvalues -- 0.52188 0.52894 0.53584 0.54279 0.54660 Beta virt. eigenvalues -- 0.55550 0.56233 0.56806 0.57010 0.57988 Beta virt. eigenvalues -- 0.58574 0.59031 0.60162 0.60714 0.61225 Beta virt. eigenvalues -- 0.61571 0.62308 0.63199 0.63423 0.64464 Beta virt. eigenvalues -- 0.65109 0.65478 0.66693 0.67070 0.67655 Beta virt. eigenvalues -- 0.68971 0.69655 0.70779 0.71930 0.73107 Beta virt. eigenvalues -- 0.73497 0.73901 0.74468 0.75421 0.75748 Beta virt. eigenvalues -- 0.76326 0.76975 0.78089 0.78206 0.79312 Beta virt. eigenvalues -- 0.79710 0.80173 0.80338 0.80913 0.82085 Beta virt. eigenvalues -- 0.82265 0.82994 0.84222 0.84509 0.85128 Beta virt. eigenvalues -- 0.85985 0.86346 0.86820 0.87461 0.88276 Beta virt. eigenvalues -- 0.88772 0.89151 0.90308 0.90516 0.91264 Beta virt. eigenvalues -- 0.91531 0.92047 0.92499 0.92921 0.93832 Beta virt. eigenvalues -- 0.95053 0.95157 0.95559 0.96248 0.97210 Beta virt. eigenvalues -- 0.97509 0.97894 0.98407 0.99602 1.00174 Beta virt. eigenvalues -- 1.00498 1.01326 1.01876 1.02943 1.03256 Beta virt. eigenvalues -- 1.03537 1.04345 1.05565 1.06164 1.06874 Beta virt. eigenvalues -- 1.07048 1.07723 1.08218 1.09228 1.09491 Beta virt. eigenvalues -- 1.10644 1.11200 1.11345 1.12384 1.13296 Beta virt. eigenvalues -- 1.14365 1.14959 1.15327 1.16409 1.16660 Beta virt. eigenvalues -- 1.16910 1.18312 1.18543 1.19073 1.19701 Beta virt. eigenvalues -- 1.20751 1.21688 1.22402 1.23244 1.24177 Beta virt. eigenvalues -- 1.25859 1.26180 1.26970 1.28044 1.28656 Beta virt. eigenvalues -- 1.29332 1.30138 1.30806 1.31587 1.32852 Beta virt. eigenvalues -- 1.33186 1.34214 1.34919 1.35746 1.36737 Beta virt. eigenvalues -- 1.37554 1.38385 1.39157 1.40321 1.41187 Beta virt. eigenvalues -- 1.42228 1.44038 1.44149 1.45169 1.45575 Beta virt. eigenvalues -- 1.46358 1.47051 1.47733 1.48789 1.49646 Beta virt. eigenvalues -- 1.50944 1.51310 1.51360 1.51864 1.52866 Beta virt. eigenvalues -- 1.53294 1.53896 1.54578 1.55458 1.56028 Beta virt. eigenvalues -- 1.56631 1.57560 1.58541 1.58613 1.59514 Beta virt. eigenvalues -- 1.60432 1.61277 1.61965 1.62606 1.63117 Beta virt. eigenvalues -- 1.64314 1.64769 1.64993 1.65752 1.67144 Beta virt. eigenvalues -- 1.67723 1.69136 1.69409 1.70387 1.70862 Beta virt. eigenvalues -- 1.71101 1.72765 1.73124 1.74415 1.74635 Beta virt. eigenvalues -- 1.75544 1.76563 1.77781 1.78227 1.79236 Beta virt. eigenvalues -- 1.80123 1.80908 1.82352 1.83488 1.83991 Beta virt. eigenvalues -- 1.84484 1.84876 1.85383 1.86444 1.87300 Beta virt. eigenvalues -- 1.87425 1.88371 1.89966 1.91098 1.91911 Beta virt. eigenvalues -- 1.93290 1.94820 1.95812 1.97598 1.98717 Beta virt. eigenvalues -- 2.00108 2.00708 2.01508 2.02157 2.02813 Beta virt. eigenvalues -- 2.03464 2.05131 2.06711 2.08249 2.08749 Beta virt. eigenvalues -- 2.10169 2.11261 2.11760 2.12314 2.14319 Beta virt. eigenvalues -- 2.15154 2.15447 2.16220 2.17378 2.17997 Beta virt. eigenvalues -- 2.18553 2.19720 2.20430 2.22008 2.23408 Beta virt. eigenvalues -- 2.23835 2.24774 2.25742 2.26873 2.27234 Beta virt. eigenvalues -- 2.28693 2.29874 2.31466 2.34458 2.34624 Beta virt. eigenvalues -- 2.35684 2.37400 2.37972 2.38733 2.40010 Beta virt. eigenvalues -- 2.40457 2.42265 2.43314 2.44011 2.45708 Beta virt. eigenvalues -- 2.46107 2.47455 2.49821 2.50481 2.50899 Beta virt. eigenvalues -- 2.54286 2.57397 2.57762 2.59430 2.60432 Beta virt. eigenvalues -- 2.61763 2.62290 2.64125 2.66743 2.68509 Beta virt. eigenvalues -- 2.70624 2.72192 2.74937 2.75609 2.76926 Beta virt. eigenvalues -- 2.78114 2.81352 2.82626 2.83686 2.84935 Beta virt. eigenvalues -- 2.86859 2.90685 2.91639 2.94292 2.96265 Beta virt. eigenvalues -- 2.96758 2.99060 3.01939 3.03140 3.05000 Beta virt. eigenvalues -- 3.08388 3.11052 3.11178 3.13059 3.16561 Beta virt. eigenvalues -- 3.20577 3.21057 3.21576 3.23711 3.26314 Beta virt. eigenvalues -- 3.28451 3.29135 3.29765 3.30695 3.32494 Beta virt. eigenvalues -- 3.32678 3.33528 3.34900 3.37818 3.39458 Beta virt. eigenvalues -- 3.41630 3.42944 3.44137 3.44756 3.46614 Beta virt. eigenvalues -- 3.47917 3.48920 3.49733 3.50770 3.53131 Beta virt. eigenvalues -- 3.53720 3.55287 3.55959 3.57070 3.58528 Beta virt. eigenvalues -- 3.59972 3.61054 3.61794 3.62862 3.64088 Beta virt. eigenvalues -- 3.67130 3.67828 3.69149 3.69776 3.70875 Beta virt. eigenvalues -- 3.71111 3.73095 3.74012 3.75344 3.76104 Beta virt. eigenvalues -- 3.77869 3.79597 3.80484 3.81338 3.82904 Beta virt. eigenvalues -- 3.84215 3.85985 3.89633 3.90895 3.91775 Beta virt. eigenvalues -- 3.92676 3.94406 3.94919 3.95675 3.97229 Beta virt. eigenvalues -- 3.99896 4.00575 4.01537 4.03441 4.03943 Beta virt. eigenvalues -- 4.04663 4.05400 4.06969 4.08597 4.08970 Beta virt. eigenvalues -- 4.09506 4.10215 4.11802 4.13329 4.14814 Beta virt. eigenvalues -- 4.15442 4.16557 4.20036 4.21468 4.21675 Beta virt. eigenvalues -- 4.24603 4.25093 4.27348 4.30122 4.32124 Beta virt. eigenvalues -- 4.33580 4.33670 4.35041 4.38001 4.38516 Beta virt. eigenvalues -- 4.41319 4.41774 4.43418 4.44485 4.46635 Beta virt. eigenvalues -- 4.48461 4.49764 4.51060 4.52833 4.53271 Beta virt. eigenvalues -- 4.55187 4.57555 4.57966 4.59019 4.59936 Beta virt. eigenvalues -- 4.62314 4.63359 4.64739 4.66711 4.67568 Beta virt. eigenvalues -- 4.68556 4.70734 4.72240 4.73943 4.74404 Beta virt. eigenvalues -- 4.75772 4.79103 4.80769 4.81284 4.84363 Beta virt. eigenvalues -- 4.87967 4.89954 4.91842 4.92975 4.94963 Beta virt. eigenvalues -- 4.96910 4.97356 4.99394 5.00314 5.01411 Beta virt. eigenvalues -- 5.03091 5.04439 5.06371 5.07368 5.09136 Beta virt. eigenvalues -- 5.09791 5.10619 5.12816 5.14604 5.16673 Beta virt. eigenvalues -- 5.17866 5.19044 5.21250 5.23060 5.24369 Beta virt. eigenvalues -- 5.25501 5.26305 5.27812 5.29417 5.30411 Beta virt. eigenvalues -- 5.31609 5.32934 5.35721 5.38969 5.41051 Beta virt. eigenvalues -- 5.42770 5.47768 5.50016 5.52046 5.54106 Beta virt. eigenvalues -- 5.54652 5.55995 5.59888 5.62470 5.66520 Beta virt. eigenvalues -- 5.67700 5.74704 5.77030 5.78844 5.82840 Beta virt. eigenvalues -- 5.85173 5.86091 5.89664 5.91027 5.93125 Beta virt. eigenvalues -- 5.95942 5.97935 5.99282 6.02172 6.06528 Beta virt. eigenvalues -- 6.08382 6.11557 6.22685 6.24655 6.27406 Beta virt. eigenvalues -- 6.29206 6.30405 6.33446 6.35219 6.40552 Beta virt. eigenvalues -- 6.42108 6.44955 6.47823 6.49266 6.50635 Beta virt. eigenvalues -- 6.56258 6.57613 6.58523 6.61052 6.64154 Beta virt. eigenvalues -- 6.64343 6.64451 6.66937 6.67696 6.72774 Beta virt. eigenvalues -- 6.74530 6.80071 6.84936 6.86622 6.86980 Beta virt. eigenvalues -- 6.88294 6.91112 6.93034 6.96120 6.98444 Beta virt. eigenvalues -- 7.00209 7.05031 7.07113 7.08311 7.14545 Beta virt. eigenvalues -- 7.16643 7.16947 7.20098 7.22392 7.25929 Beta virt. eigenvalues -- 7.30427 7.38534 7.44719 7.49118 7.56999 Beta virt. eigenvalues -- 7.69708 7.79896 7.81249 7.88003 8.14682 Beta virt. eigenvalues -- 8.29627 8.31499 13.49198 14.50528 15.01660 Beta virt. eigenvalues -- 15.30853 17.18717 17.27403 17.37288 17.95609 Beta virt. eigenvalues -- 18.88426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388810 0.328090 -0.023197 -0.033719 0.062356 0.007610 2 C 0.328090 6.023244 0.388081 0.454945 -0.094321 -0.124158 3 H -0.023197 0.388081 0.385802 0.018423 -0.028874 -0.010361 4 H -0.033719 0.454945 0.018423 0.407581 -0.056954 -0.042743 5 C 0.062356 -0.094321 -0.028874 -0.056954 5.750646 0.239720 6 H 0.007610 -0.124158 -0.010361 -0.042743 0.239720 0.720164 7 C -0.015303 0.100023 0.010763 0.005578 -0.035116 -0.057398 8 H 0.003289 0.025441 0.002503 0.001707 -0.102268 -0.042691 9 H 0.005156 -0.066871 -0.025695 -0.008868 -0.048577 0.048153 10 C -0.012541 -0.031562 -0.010746 -0.001073 -0.048087 0.038696 11 H -0.007067 0.001186 0.001505 0.002223 0.014645 -0.008334 12 C -0.000357 -0.008198 0.003786 -0.001465 0.011223 0.003961 13 H -0.000400 -0.001137 -0.000058 -0.000094 0.014077 0.001072 14 H 0.000508 0.002118 0.000851 0.000019 -0.000399 -0.001590 15 H -0.000191 -0.000722 0.000066 -0.000055 -0.001721 0.000361 16 O -0.009311 0.057833 0.020485 0.026003 -0.141252 -0.016383 17 O 0.006456 0.038310 -0.001234 -0.038645 -0.107369 0.019406 18 H -0.001879 -0.004643 0.000296 0.002537 -0.005112 0.025496 19 O -0.002867 0.006888 0.000188 -0.000375 -0.007070 0.002064 20 O 0.013441 -0.002744 0.000658 -0.000774 -0.015560 -0.008280 7 8 9 10 11 12 1 H -0.015303 0.003289 0.005156 -0.012541 -0.007067 -0.000357 2 C 0.100023 0.025441 -0.066871 -0.031562 0.001186 -0.008198 3 H 0.010763 0.002503 -0.025695 -0.010746 0.001505 0.003786 4 H 0.005578 0.001707 -0.008868 -0.001073 0.002223 -0.001465 5 C -0.035116 -0.102268 -0.048577 -0.048087 0.014645 0.011223 6 H -0.057398 -0.042691 0.048153 0.038696 -0.008334 0.003961 7 C 5.830177 0.527130 0.189681 -0.155465 0.015835 0.036973 8 H 0.527130 0.621875 -0.133151 -0.110163 0.032882 -0.062472 9 H 0.189681 -0.133151 0.675377 0.091742 -0.041514 0.017525 10 C -0.155465 -0.110163 0.091742 5.940781 0.289825 -0.399674 11 H 0.015835 0.032882 -0.041514 0.289825 0.649460 -0.178829 12 C 0.036973 -0.062472 0.017525 -0.399674 -0.178829 6.415835 13 H -0.029187 -0.037917 0.012461 -0.056874 -0.018393 0.436131 14 H 0.014089 0.004784 -0.017363 -0.004380 0.013534 0.371546 15 H -0.002625 -0.004638 0.002624 -0.058198 -0.038240 0.472987 16 O -0.042093 0.014549 0.002182 0.003517 -0.005239 -0.004069 17 O -0.025435 -0.000997 -0.006056 0.003198 0.000991 -0.000174 18 H -0.000783 -0.002017 -0.000331 -0.000129 0.000312 0.000150 19 O 0.108363 0.011540 -0.003459 -0.107141 -0.103351 0.054266 20 O 0.001319 0.002826 0.000574 -0.025415 -0.040793 0.012014 13 14 15 16 17 18 1 H -0.000400 0.000508 -0.000191 -0.009311 0.006456 -0.001879 2 C -0.001137 0.002118 -0.000722 0.057833 0.038310 -0.004643 3 H -0.000058 0.000851 0.000066 0.020485 -0.001234 0.000296 4 H -0.000094 0.000019 -0.000055 0.026003 -0.038645 0.002537 5 C 0.014077 -0.000399 -0.001721 -0.141252 -0.107369 -0.005112 6 H 0.001072 -0.001590 0.000361 -0.016383 0.019406 0.025496 7 C -0.029187 0.014089 -0.002625 -0.042093 -0.025435 -0.000783 8 H -0.037917 0.004784 -0.004638 0.014549 -0.000997 -0.002017 9 H 0.012461 -0.017363 0.002624 0.002182 -0.006056 -0.000331 10 C -0.056874 -0.004380 -0.058198 0.003517 0.003198 -0.000129 11 H -0.018393 0.013534 -0.038240 -0.005239 0.000991 0.000312 12 C 0.436131 0.371546 0.472987 -0.004069 -0.000174 0.000150 13 H 0.415378 -0.008774 -0.004171 -0.000724 0.000080 0.000049 14 H -0.008774 0.354225 -0.004557 -0.000367 -0.000042 0.000018 15 H -0.004171 -0.004557 0.386291 0.000347 -0.000007 -0.000015 16 O -0.000724 -0.000367 0.000347 8.689323 -0.112181 0.018531 17 O 0.000080 -0.000042 -0.000007 -0.112181 8.363951 0.184737 18 H 0.000049 0.000018 -0.000015 0.018531 0.184737 0.600390 19 O 0.020744 -0.005862 0.020601 0.000958 0.000111 0.000160 20 O -0.000923 -0.001677 -0.001175 0.002803 -0.000378 0.000206 19 20 1 H -0.002867 0.013441 2 C 0.006888 -0.002744 3 H 0.000188 0.000658 4 H -0.000375 -0.000774 5 C -0.007070 -0.015560 6 H 0.002064 -0.008280 7 C 0.108363 0.001319 8 H 0.011540 0.002826 9 H -0.003459 0.000574 10 C -0.107141 -0.025415 11 H -0.103351 -0.040793 12 C 0.054266 0.012014 13 H 0.020744 -0.000923 14 H -0.005862 -0.001677 15 H 0.020601 -0.001175 16 O 0.000958 0.002803 17 O 0.000111 -0.000378 18 H 0.000160 0.000206 19 O 8.530112 -0.253843 20 O -0.253843 8.679731 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000840 0.000936 -0.000294 0.000159 -0.000898 -0.000381 2 C 0.000936 -0.001491 -0.000572 -0.000917 -0.000202 -0.000402 3 H -0.000294 -0.000572 -0.000098 -0.000122 0.000381 0.000313 4 H 0.000159 -0.000917 -0.000122 0.000444 -0.000173 0.000150 5 C -0.000898 -0.000202 0.000381 -0.000173 0.013001 0.001618 6 H -0.000381 -0.000402 0.000313 0.000150 0.001618 0.001048 7 C 0.000776 -0.002401 -0.000590 -0.000843 -0.007073 -0.005902 8 H -0.000363 -0.002414 -0.000028 -0.000321 0.006276 0.003288 9 H 0.000449 0.002274 0.000240 0.000532 -0.002505 -0.001540 10 C -0.000821 -0.000225 0.000418 0.000590 0.000073 0.001664 11 H 0.000588 0.003034 0.000487 0.000327 -0.001730 -0.000767 12 C 0.000475 0.002016 0.000014 0.000039 -0.005670 -0.001865 13 H 0.000059 0.000297 0.000034 0.000020 -0.001101 -0.000267 14 H -0.000094 -0.000406 -0.000052 -0.000031 0.001060 0.000203 15 H 0.000042 0.000195 -0.000011 0.000011 -0.000412 -0.000165 16 O 0.000025 -0.000377 -0.000216 0.000011 -0.001830 0.000134 17 O -0.000019 0.000072 0.000016 0.000047 -0.000232 -0.000008 18 H 0.000009 -0.000057 -0.000010 -0.000022 -0.000086 0.000094 19 O -0.000514 -0.001768 0.000002 -0.000157 0.007988 0.005471 20 O -0.000004 -0.000111 -0.000186 -0.000024 -0.002712 -0.004253 7 8 9 10 11 12 1 H 0.000776 -0.000363 0.000449 -0.000821 0.000588 0.000475 2 C -0.002401 -0.002414 0.002274 -0.000225 0.003034 0.002016 3 H -0.000590 -0.000028 0.000240 0.000418 0.000487 0.000014 4 H -0.000843 -0.000321 0.000532 0.000590 0.000327 0.000039 5 C -0.007073 0.006276 -0.002505 0.000073 -0.001730 -0.005670 6 H -0.005902 0.003288 -0.001540 0.001664 -0.000767 -0.001865 7 C 0.001951 -0.023186 0.019202 0.010421 0.006461 0.015441 8 H -0.023186 0.000642 0.008732 0.012038 0.001572 -0.007152 9 H 0.019202 0.008732 -0.012651 -0.009803 -0.002805 -0.001954 10 C 0.010421 0.012038 -0.009803 0.072266 0.010075 -0.077310 11 H 0.006461 0.001572 -0.002805 0.010075 0.003725 -0.012159 12 C 0.015441 -0.007152 -0.001954 -0.077310 -0.012159 0.067517 13 H 0.005022 0.001330 -0.001861 0.000524 -0.000030 -0.002058 14 H -0.005635 -0.000198 0.001435 0.010737 0.001752 -0.006720 15 H 0.002059 -0.001292 0.000263 -0.031816 -0.003027 0.022780 16 O 0.000649 -0.001597 0.001162 0.000862 0.000409 0.000450 17 O -0.000122 -0.000009 0.000051 0.000145 0.000002 -0.000016 18 H 0.000054 0.000035 -0.000048 -0.000128 -0.000005 0.000030 19 O -0.020194 0.008970 -0.000110 -0.035490 -0.005313 0.016225 20 O 0.006300 -0.004180 0.000839 0.020821 -0.002385 -0.004373 13 14 15 16 17 18 1 H 0.000059 -0.000094 0.000042 0.000025 -0.000019 0.000009 2 C 0.000297 -0.000406 0.000195 -0.000377 0.000072 -0.000057 3 H 0.000034 -0.000052 -0.000011 -0.000216 0.000016 -0.000010 4 H 0.000020 -0.000031 0.000011 0.000011 0.000047 -0.000022 5 C -0.001101 0.001060 -0.000412 -0.001830 -0.000232 -0.000086 6 H -0.000267 0.000203 -0.000165 0.000134 -0.000008 0.000094 7 C 0.005022 -0.005635 0.002059 0.000649 -0.000122 0.000054 8 H 0.001330 -0.000198 -0.001292 -0.001597 -0.000009 0.000035 9 H -0.001861 0.001435 0.000263 0.001162 0.000051 -0.000048 10 C 0.000524 0.010737 -0.031816 0.000862 0.000145 -0.000128 11 H -0.000030 0.001752 -0.003027 0.000409 0.000002 -0.000005 12 C -0.002058 -0.006720 0.022780 0.000450 -0.000016 0.000030 13 H -0.002853 0.001358 0.000440 0.000107 0.000002 0.000001 14 H 0.001358 0.001188 -0.003826 -0.000099 -0.000003 0.000000 15 H 0.000440 -0.003826 0.009266 0.000038 0.000000 0.000003 16 O 0.000107 -0.000099 0.000038 0.001483 -0.000093 0.000045 17 O 0.000002 -0.000003 0.000000 -0.000093 0.000166 0.000026 18 H 0.000001 0.000000 0.000003 0.000045 0.000026 0.000084 19 O -0.001072 -0.000906 0.010366 -0.001240 -0.000006 -0.000053 20 O -0.000484 0.000606 -0.002034 0.000161 0.000016 0.000062 19 20 1 H -0.000514 -0.000004 2 C -0.001768 -0.000111 3 H 0.000002 -0.000186 4 H -0.000157 -0.000024 5 C 0.007988 -0.002712 6 H 0.005471 -0.004253 7 C -0.020194 0.006300 8 H 0.008970 -0.004180 9 H -0.000110 0.000839 10 C -0.035490 0.020821 11 H -0.005313 -0.002385 12 C 0.016225 -0.004373 13 H -0.001072 -0.000484 14 H -0.000906 0.000606 15 H 0.010366 -0.002034 16 O -0.001240 0.000161 17 O -0.000006 0.000016 18 H -0.000053 0.000062 19 O 0.468660 -0.158170 20 O -0.158170 0.855049 Mulliken charges and spin densities: 1 2 1 H 0.291116 0.000971 2 C -1.091804 -0.002520 3 H 0.266761 -0.000273 4 H 0.265747 -0.000282 5 C 0.600013 0.005774 6 H 0.205236 -0.001566 7 C -0.476527 0.002391 8 H 0.247786 0.002142 9 H 0.306408 0.001903 10 C 0.653688 -0.014960 11 H 0.419361 0.000211 12 C -1.181160 0.005709 13 H 0.258658 -0.000530 14 H 0.283318 0.000369 15 H 0.233038 0.002878 16 O -0.504911 0.000083 17 O -0.324721 0.000035 18 H 0.182026 0.000034 19 O -0.272025 0.292691 20 O -0.362010 0.704939 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.268179 -0.002105 5 C 0.805249 0.004208 7 C 0.077667 0.006436 10 C 1.073049 -0.014749 12 C -0.406145 0.008426 16 O -0.504911 0.000083 17 O -0.142694 0.000069 19 O -0.272025 0.292691 20 O -0.362010 0.704939 Electronic spatial extent (au): = 1571.1529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0100 Y= -1.8201 Z= 0.1650 Tot= 2.0881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2502 YY= -58.5533 ZZ= -51.0956 XY= -7.8895 XZ= 5.9849 YZ= -0.0875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9505 YY= -3.2536 ZZ= 4.2041 XY= -7.8895 XZ= 5.9849 YZ= -0.0875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1247 YYY= -2.1776 ZZZ= -13.3485 XYY= -4.7199 XXY= 2.3894 XXZ= -14.5146 XZZ= -14.6353 YZZ= 1.8522 YYZ= 0.6508 XYZ= 5.0768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1299.3157 YYYY= -391.0988 ZZZZ= -233.8754 XXXY= -19.7246 XXXZ= 80.6281 YYYX= -0.6702 YYYZ= -2.7510 ZZZX= 29.7413 ZZZY= -3.0963 XXYY= -295.4672 XXZZ= -218.9132 YYZZ= -100.7957 XXYZ= -3.8928 YYXZ= 4.5603 ZZXY= -1.2407 N-N= 4.894028294869D+02 E-N=-2.145581412195D+03 KE= 4.946834536201D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05168 0.01844 0.01724 2 C(13) -0.00017 -0.19075 -0.06807 -0.06363 3 H(1) 0.00000 -0.02108 -0.00752 -0.00703 4 H(1) -0.00001 -0.06472 -0.02309 -0.02159 5 C(13) 0.00055 0.61613 0.21985 0.20552 6 H(1) 0.00032 1.43162 0.51084 0.47754 7 C(13) 0.01049 11.79448 4.20856 3.93421 8 H(1) 0.00007 0.29702 0.10598 0.09907 9 H(1) 0.00097 4.32771 1.54423 1.44357 10 C(13) -0.00985 -11.07601 -3.95220 -3.69456 11 H(1) 0.00086 3.82306 1.36416 1.27524 12 C(13) 0.00343 3.85920 1.37706 1.28729 13 H(1) -0.00011 -0.48749 -0.17395 -0.16261 14 H(1) 0.00022 0.96706 0.34507 0.32258 15 H(1) -0.00008 -0.34029 -0.12142 -0.11351 16 O(17) 0.00131 -0.79199 -0.28260 -0.26418 17 O(17) -0.00012 0.07539 0.02690 0.02515 18 H(1) 0.00000 -0.01117 -0.00399 -0.00373 19 O(17) 0.04192 -25.41219 -9.06770 -8.47659 20 O(17) 0.03818 -23.14304 -8.25801 -7.71969 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000814 -0.003228 0.002414 2 Atom 0.001959 -0.001381 -0.000579 3 Atom 0.000446 -0.000472 0.000026 4 Atom 0.002089 -0.001462 -0.000627 5 Atom 0.004103 -0.000321 -0.003781 6 Atom 0.012538 -0.004233 -0.008305 7 Atom 0.009924 0.003058 -0.012982 8 Atom -0.001745 0.004620 -0.002875 9 Atom -0.001445 0.003565 -0.002121 10 Atom -0.003980 0.009846 -0.005866 11 Atom -0.009766 0.003193 0.006573 12 Atom -0.004648 0.011752 -0.007104 13 Atom -0.002836 0.006512 -0.003676 14 Atom -0.002121 0.003549 -0.001428 15 Atom 0.001466 0.002456 -0.003923 16 Atom 0.002169 0.001867 -0.004035 17 Atom 0.003089 -0.001696 -0.001393 18 Atom 0.001630 -0.000784 -0.000846 19 Atom 1.225685 -0.796800 -0.428885 20 Atom 2.300594 -1.485926 -0.814668 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001791 -0.005710 -0.002068 2 Atom 0.002104 -0.003399 -0.001448 3 Atom 0.001435 -0.001836 -0.001232 4 Atom 0.000790 -0.002043 -0.000389 5 Atom 0.005576 -0.002223 -0.001585 6 Atom 0.006436 0.000920 0.000722 7 Atom 0.017679 -0.002512 -0.001780 8 Atom 0.005996 0.002126 0.003434 9 Atom 0.002608 -0.000687 -0.002559 10 Atom 0.002186 -0.002548 -0.009785 11 Atom 0.000797 -0.002035 -0.014374 12 Atom -0.007498 0.001009 -0.002566 13 Atom -0.003625 -0.000496 0.001783 14 Atom -0.001356 0.000410 -0.002341 15 Atom -0.006433 0.002686 -0.002749 16 Atom 0.005052 0.000751 -0.000212 17 Atom 0.000982 -0.000032 0.000155 18 Atom 0.000682 0.000608 0.000156 19 Atom 0.230818 0.894737 0.046933 20 Atom 0.410324 1.613135 0.162149 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -2.215 -0.790 -0.739 0.7513 0.0202 0.6597 1 H(1) Bbb -0.0039 -2.077 -0.741 -0.693 -0.1704 0.9716 0.1643 Bcc 0.0080 4.292 1.532 1.432 -0.6376 -0.2358 0.7334 Baa -0.0029 -0.394 -0.141 -0.132 0.5746 -0.0155 0.8183 2 C(13) Bbb -0.0024 -0.316 -0.113 -0.106 -0.2841 0.9339 0.2172 Bcc 0.0053 0.711 0.254 0.237 0.7675 0.3573 -0.5322 Baa -0.0016 -0.864 -0.308 -0.288 0.7231 -0.1912 0.6638 3 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 -0.1995 0.8622 0.4657 Bcc 0.0031 1.648 0.588 0.550 0.6613 0.4691 -0.5853 Baa -0.0017 -0.924 -0.330 -0.308 0.4969 -0.2663 0.8259 4 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 -0.0252 0.9469 0.3205 Bcc 0.0033 1.785 0.637 0.595 0.8674 0.1801 -0.4638 Baa -0.0044 -0.591 -0.211 -0.197 0.0611 0.2878 0.9558 5 C(13) Bbb -0.0041 -0.550 -0.196 -0.183 -0.5874 0.7845 -0.1986 Bcc 0.0085 1.140 0.407 0.380 0.8070 0.5493 -0.2170 Baa -0.0084 -4.499 -1.605 -1.501 0.0165 -0.1939 0.9809 6 H(1) Bbb -0.0063 -3.385 -1.208 -1.129 -0.3250 0.9267 0.1887 Bcc 0.0148 7.884 2.813 2.630 0.9456 0.3219 0.0477 Baa -0.0133 -1.779 -0.635 -0.594 0.1431 -0.0472 0.9886 7 C(13) Bbb -0.0115 -1.542 -0.550 -0.514 -0.6226 0.7722 0.1270 Bcc 0.0247 3.321 1.185 1.108 0.7693 0.6337 -0.0811 Baa -0.0054 -2.856 -1.019 -0.953 0.8625 -0.5044 -0.0410 8 H(1) Bbb -0.0042 -2.234 -0.797 -0.745 -0.1227 -0.2869 0.9501 Bcc 0.0095 5.090 1.816 1.698 0.4910 0.8144 0.3093 Baa -0.0032 -1.710 -0.610 -0.571 -0.3297 0.4422 0.8341 9 H(1) Bbb -0.0024 -1.263 -0.451 -0.421 0.8739 -0.1914 0.4469 Bcc 0.0056 2.974 1.061 0.992 0.3573 0.8762 -0.3233 Baa -0.0108 -1.455 -0.519 -0.485 0.2039 0.4009 0.8931 10 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.9658 -0.2316 -0.1166 Bcc 0.0150 2.018 0.720 0.673 0.1601 0.8864 -0.4344 Baa -0.0105 -5.614 -2.003 -1.873 0.7751 0.4351 0.4581 11 H(1) Bbb -0.0090 -4.790 -1.709 -1.598 0.6280 -0.6107 -0.4823 Bcc 0.0195 10.404 3.712 3.470 -0.0699 -0.6616 0.7466 Baa -0.0076 -1.015 -0.362 -0.338 0.9318 0.3480 -0.1032 12 C(13) Bbb -0.0074 -0.999 -0.357 -0.333 0.0524 0.1524 0.9869 Bcc 0.0150 2.014 0.719 0.672 -0.3592 0.9250 -0.1237 Baa -0.0041 -2.210 -0.789 -0.737 0.7815 0.3521 -0.5151 13 H(1) Bbb -0.0039 -2.082 -0.743 -0.694 0.5365 0.0424 0.8429 Bcc 0.0080 4.292 1.531 1.432 -0.3186 0.9350 0.1557 Baa -0.0025 -1.335 -0.476 -0.445 0.7679 0.3735 0.5205 14 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 -0.6083 0.1703 0.7752 Bcc 0.0048 2.543 0.907 0.848 -0.2009 0.9119 -0.3579 Baa -0.0050 -2.689 -0.959 -0.897 -0.3145 0.0770 0.9461 15 H(1) Bbb -0.0045 -2.387 -0.852 -0.796 0.6873 0.7059 0.1710 Bcc 0.0095 5.075 1.811 1.693 -0.6547 0.7041 -0.2749 Baa -0.0044 0.317 0.113 0.106 -0.3333 0.2996 0.8940 16 O(17) Bbb -0.0027 0.195 0.070 0.065 -0.6101 0.6543 -0.4467 Bcc 0.0071 -0.513 -0.183 -0.171 0.7188 0.6943 0.0353 Baa -0.0019 0.140 0.050 0.047 -0.1858 0.9417 -0.2805 17 O(17) Bbb -0.0013 0.097 0.035 0.032 -0.0539 0.2753 0.9598 Bcc 0.0033 -0.238 -0.085 -0.079 0.9811 0.1934 -0.0003 Baa -0.0010 -0.527 -0.188 -0.176 -0.2495 0.0991 0.9633 18 H(1) Bbb -0.0010 -0.514 -0.183 -0.171 -0.2169 0.9637 -0.1554 Bcc 0.0020 1.041 0.371 0.347 0.9438 0.2477 0.2189 Baa -0.8687 62.856 22.428 20.966 -0.3449 0.6983 0.6273 19 O(17) Bbb -0.7701 55.725 19.884 18.588 0.2183 0.7096 -0.6699 Bcc 1.6388 -118.580 -42.312 -39.554 0.9129 0.0942 0.3972 Baa -1.5327 110.903 39.573 36.993 -0.2080 0.9446 0.2539 20 O(17) Bbb -1.4958 108.234 38.621 36.103 -0.3425 -0.3134 0.8857 Bcc 3.0285 -219.138 -78.194 -73.097 0.9162 0.0972 0.3887 --------------------------------------------------------------------------------- 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 -0.002188732 -0.002203767 -0.002009419 2 6 0.000443734 -0.000451289 -0.000737528 3 1 0.000555673 0.002882058 -0.002625275 4 1 0.003400588 -0.001819918 -0.000663202 5 6 -0.003195588 -0.003707206 -0.001858180 6 1 0.000071873 -0.002440782 0.001915139 7 6 0.000387617 0.000897834 0.001028215 8 1 0.000016577 0.001414568 0.003471973 9 1 0.000549004 0.003219791 -0.001608920 10 6 0.000225748 0.004038582 -0.004204046 11 1 -0.000387014 -0.001531372 -0.002572422 12 6 -0.000930582 0.000333044 0.000447530 13 1 -0.000765226 0.001593753 0.003409215 14 1 0.000020527 0.003264564 -0.002421973 15 1 -0.003780869 -0.001360535 -0.000750580 16 8 -0.006989826 0.013586987 0.003269837 17 8 0.012507714 -0.008666425 -0.010920850 18 1 0.002039162 -0.000958049 0.011803656 19 8 -0.006544613 0.011352745 0.011634070 20 8 0.004564233 -0.019444582 -0.006607241 ------------------------------------------------------------------- Cartesian Forces: Max 0.019444582 RMS 0.005312162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020964551 RMS 0.003928406 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 --- 0.00286 0.00371 0.00431 0.00459 0.00538 Eigenvalues --- 0.00649 0.01122 0.03267 0.03933 0.03949 Eigenvalues --- 0.04765 0.04946 0.05047 0.05588 0.05605 Eigenvalues --- 0.05737 0.05747 0.07734 0.07833 0.08771 Eigenvalues --- 0.12520 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16536 0.16572 Eigenvalues --- 0.19182 0.19413 0.21989 0.25000 0.25000 Eigenvalues --- 0.28851 0.29437 0.29860 0.30063 0.33878 Eigenvalues --- 0.33982 0.33986 0.34033 0.34169 0.34187 Eigenvalues --- 0.34206 0.34298 0.34415 0.34487 0.34707 Eigenvalues --- 0.37318 0.39164 0.52461 0.61150 RFO step: Lambda=-3.80699450D-03 EMin= 2.85980439D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04525750 RMS(Int)= 0.00063236 Iteration 2 RMS(Cart)= 0.00067098 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06983 -0.00361 0.00000 -0.01045 -0.01045 2.05938 R2 2.07275 -0.00388 0.00000 -0.01128 -0.01128 2.06147 R3 2.06636 -0.00389 0.00000 -0.01119 -0.01119 2.05517 R4 2.88242 -0.00654 0.00000 -0.02163 -0.02163 2.86080 R5 2.07361 -0.00306 0.00000 -0.00891 -0.00891 2.06470 R6 2.90316 -0.00775 0.00000 -0.02652 -0.02652 2.87663 R7 2.72705 -0.00942 0.00000 -0.02382 -0.02382 2.70323 R8 2.07354 -0.00373 0.00000 -0.01085 -0.01085 2.06269 R9 2.07536 -0.00362 0.00000 -0.01056 -0.01056 2.06481 R10 2.89100 -0.00770 0.00000 -0.02582 -0.02582 2.86518 R11 2.06516 -0.00297 0.00000 -0.00852 -0.00852 2.05663 R12 2.87837 -0.00667 0.00000 -0.02190 -0.02190 2.85647 R13 2.79453 -0.00965 0.00000 -0.02749 -0.02749 2.76703 R14 2.07046 -0.00378 0.00000 -0.01094 -0.01094 2.05952 R15 2.07015 -0.00403 0.00000 -0.01166 -0.01166 2.05849 R16 2.06830 -0.00406 0.00000 -0.01171 -0.01171 2.05660 R17 2.75370 -0.01744 0.00000 -0.04626 -0.04626 2.70743 R18 1.84161 -0.01200 0.00000 -0.02271 -0.02271 1.81889 R19 2.50041 -0.02096 0.00000 -0.03407 -0.03407 2.46634 A1 1.90355 0.00068 0.00000 0.00259 0.00256 1.90611 A2 1.88208 0.00057 0.00000 0.00346 0.00346 1.88554 A3 1.93249 -0.00098 0.00000 -0.00681 -0.00682 1.92567 A4 1.89280 0.00060 0.00000 0.00527 0.00527 1.89807 A5 1.93380 -0.00065 0.00000 -0.00401 -0.00402 1.92978 A6 1.91792 -0.00014 0.00000 -0.00004 -0.00004 1.91788 A7 1.92320 0.00030 0.00000 -0.00158 -0.00164 1.92156 A8 1.99895 -0.00189 0.00000 -0.01175 -0.01177 1.98718 A9 1.94086 0.00063 0.00000 0.00462 0.00464 1.94550 A10 1.92149 0.00048 0.00000 -0.00066 -0.00072 1.92078 A11 1.88450 -0.00011 0.00000 0.00672 0.00671 1.89121 A12 1.78806 0.00069 0.00000 0.00409 0.00411 1.79216 A13 1.90123 0.00079 0.00000 0.00298 0.00298 1.90421 A14 1.89747 0.00104 0.00000 0.00357 0.00352 1.90099 A15 2.01638 -0.00315 0.00000 -0.01617 -0.01619 2.00019 A16 1.86631 -0.00024 0.00000 0.00641 0.00639 1.87270 A17 1.89482 0.00109 0.00000 0.00479 0.00478 1.89960 A18 1.88209 0.00064 0.00000 0.00001 -0.00001 1.88207 A19 1.95559 -0.00004 0.00000 -0.00377 -0.00377 1.95183 A20 1.97390 -0.00062 0.00000 -0.00385 -0.00385 1.97005 A21 1.90000 -0.00035 0.00000 -0.00268 -0.00267 1.89733 A22 1.94265 0.00033 0.00000 0.00332 0.00330 1.94595 A23 1.83740 0.00000 0.00000 0.00251 0.00249 1.83989 A24 1.84513 0.00077 0.00000 0.00533 0.00532 1.85045 A25 1.93801 -0.00077 0.00000 -0.00505 -0.00506 1.93295 A26 1.91535 -0.00052 0.00000 -0.00337 -0.00338 1.91197 A27 1.93250 -0.00036 0.00000 -0.00163 -0.00164 1.93086 A28 1.88932 0.00053 0.00000 0.00222 0.00221 1.89153 A29 1.89511 0.00065 0.00000 0.00433 0.00432 1.89944 A30 1.89240 0.00053 0.00000 0.00387 0.00387 1.89628 A31 1.88248 -0.00246 0.00000 -0.00969 -0.00969 1.87279 A32 1.74691 -0.00067 0.00000 -0.00408 -0.00408 1.74283 A33 1.96614 -0.00425 0.00000 -0.01674 -0.01674 1.94941 D1 -0.97708 0.00025 0.00000 0.00392 0.00392 -0.97316 D2 1.20048 -0.00031 0.00000 -0.00722 -0.00720 1.19328 D3 -3.06609 -0.00022 0.00000 -0.00642 -0.00642 -3.07251 D4 -3.09156 0.00049 0.00000 0.00792 0.00790 -3.08366 D5 -0.91401 -0.00007 0.00000 -0.00322 -0.00322 -0.91723 D6 1.10261 0.00002 0.00000 -0.00243 -0.00244 1.10017 D7 1.10021 0.00025 0.00000 0.00394 0.00393 1.10414 D8 -3.00542 -0.00031 0.00000 -0.00721 -0.00719 -3.01261 D9 -0.98880 -0.00022 0.00000 -0.00641 -0.00641 -0.99521 D10 2.99083 0.00076 0.00000 0.03318 0.03317 3.02400 D11 0.96300 0.00004 0.00000 0.02196 0.02194 0.98494 D12 -1.15488 0.00057 0.00000 0.03033 0.03032 -1.12456 D13 -1.11390 0.00010 0.00000 0.02156 0.02157 -1.09233 D14 3.14146 -0.00062 0.00000 0.01034 0.01034 -3.13139 D15 1.02358 -0.00008 0.00000 0.01871 0.01872 1.04230 D16 0.88732 0.00052 0.00000 0.03102 0.03102 0.91834 D17 -1.14051 -0.00019 0.00000 0.01980 0.01979 -1.12072 D18 3.02479 0.00034 0.00000 0.02817 0.02818 3.05297 D19 1.14086 0.00074 0.00000 0.00536 0.00537 1.14622 D20 -0.97103 0.00005 0.00000 0.00014 0.00014 -0.97089 D21 -2.99908 -0.00077 0.00000 -0.00377 -0.00377 -3.00285 D22 0.87211 0.00007 0.00000 0.01340 0.01341 0.88552 D23 3.08500 -0.00003 0.00000 0.01160 0.01162 3.09661 D24 -1.15286 0.00032 0.00000 0.01415 0.01416 -1.13870 D25 3.01299 -0.00026 0.00000 0.00966 0.00965 3.02264 D26 -1.05731 -0.00036 0.00000 0.00787 0.00786 -1.04944 D27 0.98801 -0.00001 0.00000 0.01041 0.01041 0.99843 D28 -1.25403 0.00036 0.00000 0.01967 0.01966 -1.23437 D29 0.95885 0.00026 0.00000 0.01788 0.01787 0.97673 D30 3.00418 0.00061 0.00000 0.02043 0.02042 3.02460 D31 0.99409 -0.00007 0.00000 0.00005 0.00005 0.99414 D32 -1.09400 0.00009 0.00000 0.00266 0.00265 -1.09134 D33 3.10074 -0.00001 0.00000 0.00104 0.00104 3.10178 D34 -3.06938 -0.00036 0.00000 -0.00544 -0.00545 -3.07482 D35 1.12572 -0.00020 0.00000 -0.00283 -0.00284 1.12288 D36 -0.96272 -0.00030 0.00000 -0.00445 -0.00446 -0.96718 D37 -1.08322 0.00021 0.00000 0.00204 0.00205 -1.08117 D38 3.11188 0.00037 0.00000 0.00465 0.00465 3.11653 D39 1.02343 0.00027 0.00000 0.00303 0.00304 1.02647 D40 1.65584 -0.00024 0.00000 -0.03208 -0.03208 1.62375 D41 -0.44376 -0.00001 0.00000 -0.02766 -0.02766 -0.47142 D42 -2.50174 -0.00073 0.00000 -0.03504 -0.03505 -2.53679 D43 1.99460 -0.00082 0.00000 -0.08977 -0.08977 1.90483 Item Value Threshold Converged? Maximum Force 0.020965 0.000450 NO RMS Force 0.003928 0.000300 NO Maximum Displacement 0.188934 0.001800 NO RMS Displacement 0.045259 0.001200 NO Predicted change in Energy=-1.958240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.436429 1.007680 1.895122 2 6 0 -1.239956 0.374829 1.519009 3 1 0 -1.303869 -0.525925 2.131041 4 1 0 -2.173096 0.926010 1.609629 5 6 0 -0.992372 0.016284 0.069199 6 1 0 -0.871126 0.924064 -0.526613 7 6 0 0.197692 -0.909221 -0.141579 8 1 0 0.233289 -1.212320 -1.189578 9 1 0 0.052597 -1.814011 0.453553 10 6 0 1.537594 -0.311645 0.241028 11 1 0 1.519173 0.115819 1.241720 12 6 0 2.683365 -1.283490 0.074895 13 1 0 2.731049 -1.652738 -0.949388 14 1 0 2.539317 -2.133934 0.740167 15 1 0 3.629932 -0.805919 0.320539 16 8 0 -2.078013 -0.738904 -0.476116 17 8 0 -3.224847 0.119518 -0.499558 18 1 0 -3.303918 0.262976 -1.448035 19 8 0 1.825216 0.809413 -0.655930 20 8 0 1.419891 1.944350 -0.154933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089779 0.000000 3 H 1.777654 1.090883 0.000000 4 H 1.761871 1.087549 1.770746 0.000000 5 C 2.150798 1.513869 2.154579 2.143510 0.000000 6 H 2.461860 2.149946 3.058245 2.501732 1.092593 7 C 2.867886 2.544243 2.750710 3.472094 1.522248 8 H 3.859054 3.467843 3.722969 4.265994 2.143883 9 H 3.206120 2.756250 2.512595 3.714558 2.142351 10 C 2.893684 3.133571 3.419353 4.144162 2.556910 11 H 2.246493 2.785098 3.028580 3.797976 2.773549 12 C 4.277359 4.497548 4.549690 5.551803 3.898780 13 H 5.020157 5.096361 5.199934 6.103208 4.205593 14 H 4.478696 4.602542 4.392073 5.685601 4.188850 15 H 4.722684 5.152311 5.262957 6.191645 4.701584 16 O 3.371666 2.433776 2.727990 2.670452 1.430488 17 O 3.781349 2.842462 3.320663 2.491040 2.306098 18 H 4.466965 3.616047 4.175206 3.326812 2.775986 19 O 3.414998 3.783451 4.397898 4.597048 3.015571 20 O 2.919932 3.512872 4.329759 4.130406 3.096239 6 7 8 9 10 6 H 0.000000 7 C 2.156747 0.000000 8 H 2.494673 1.091530 0.000000 9 H 3.051401 1.092649 1.759136 0.000000 10 C 2.813926 1.516187 2.135196 2.123084 0.000000 11 H 3.081200 2.170377 3.054285 2.548784 1.088324 12 C 4.227235 2.522996 2.758048 2.710309 1.511580 13 H 4.449079 2.761027 2.547638 3.027929 2.154056 14 H 4.752600 2.785786 3.145004 2.523544 2.138534 15 H 4.895920 3.464751 3.739358 3.719041 2.151397 16 O 2.055381 2.306460 2.464806 2.561180 3.710723 17 O 2.487575 3.591689 3.769433 3.922830 4.838927 18 H 2.684126 3.916905 3.841241 4.381336 5.159783 19 O 2.701875 2.422208 2.628006 3.354919 1.464250 20 O 2.535328 3.104322 3.527475 4.045371 2.293502 11 12 13 14 15 11 H 0.000000 12 C 2.162149 0.000000 13 H 3.065516 1.089850 0.000000 14 H 2.520642 1.089308 1.767175 0.000000 15 H 2.480621 1.088303 1.771387 1.768941 0.000000 16 O 4.076919 4.823993 4.917942 4.974454 5.763662 17 O 5.053493 6.099623 6.230243 6.311937 6.965414 18 H 5.524368 6.368550 6.351333 6.684070 7.235238 19 O 2.043479 2.377134 2.639855 3.335013 2.611473 20 O 2.303046 3.473922 3.910158 4.322814 3.560104 16 17 18 19 20 16 O 0.000000 17 O 1.432713 0.000000 18 H 1.857749 0.962517 0.000000 19 O 4.202954 5.099367 5.218624 0.000000 20 O 4.420221 5.002237 5.178176 1.305132 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 -0.421144 1.057063 1.865252 2 6 0 -1.223858 0.412176 1.508335 3 1 0 -1.280751 -0.474179 2.141709 4 1 0 -2.158885 0.961429 1.590846 5 6 0 -0.982174 0.020638 0.066085 6 1 0 -0.867896 0.914640 -0.551540 7 6 0 0.210768 -0.904584 -0.129090 8 1 0 0.242292 -1.232120 -1.169841 9 1 0 0.072626 -1.795712 0.487909 10 6 0 1.550029 -0.292565 0.232343 11 1 0 1.534903 0.158258 1.222787 12 6 0 2.699107 -1.263250 0.083123 13 1 0 2.743124 -1.656306 -0.932428 14 1 0 2.562137 -2.098392 0.768957 15 1 0 3.644857 -0.776072 0.312513 16 8 0 -2.067336 -0.751714 -0.455633 17 8 0 -3.217961 0.101113 -0.493259 18 1 0 -3.302514 0.221870 -1.444421 19 8 0 1.828216 0.808259 -0.692225 20 8 0 1.420584 1.952970 -0.215948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6711883 0.8766160 0.7863332 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 495.9016538653 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 = 495.8896454593 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010067 -0.002558 -0.004338 Ang= 1.29 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) = -497.864745977 A.U. after 17 cycles NFock= 17 Conv=0.42D-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 -0.000650328 0.000030635 0.000029170 2 6 -0.000181114 0.000915926 0.000850453 3 1 -0.000000717 -0.000045932 0.000050136 4 1 0.000151782 -0.000004156 0.000364363 5 6 -0.000939562 -0.004175509 -0.001050947 6 1 -0.000267940 0.000138436 -0.000244958 7 6 0.000369780 0.000318087 0.000660546 8 1 0.000281007 -0.000232920 0.000000965 9 1 -0.000364256 0.000043753 -0.000124882 10 6 0.001907176 0.000525384 -0.003086034 11 1 0.000344180 -0.000576676 0.000007555 12 6 0.000330849 -0.000337972 0.000561977 13 1 0.000064450 -0.000101206 0.000002910 14 1 0.000185267 -0.000036333 -0.000131484 15 1 0.000227116 -0.000282434 -0.000037738 16 8 -0.002648247 0.005770761 0.002706456 17 8 0.003013250 -0.004440885 -0.003137069 18 1 -0.001797421 0.001324788 0.000705743 19 8 -0.001815759 0.002901582 0.004866018 20 8 0.001790486 -0.001735329 -0.002993181 ------------------------------------------------------------------- Cartesian Forces: Max 0.005770761 RMS 0.001730487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005641724 RMS 0.001230401 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= -1.84D-03 DEPred=-1.96D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.0928D-01 Trust test= 9.40D-01 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00372 0.00431 0.00459 0.00543 Eigenvalues --- 0.00654 0.01122 0.03358 0.03942 0.04036 Eigenvalues --- 0.04824 0.04989 0.05062 0.05639 0.05645 Eigenvalues --- 0.05758 0.05781 0.07716 0.07718 0.08606 Eigenvalues --- 0.12412 0.15710 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.16482 0.16545 Eigenvalues --- 0.19109 0.19434 0.22153 0.24151 0.25057 Eigenvalues --- 0.29044 0.29599 0.29953 0.31259 0.33895 Eigenvalues --- 0.33980 0.34004 0.34063 0.34170 0.34188 Eigenvalues --- 0.34256 0.34356 0.34455 0.34533 0.35714 Eigenvalues --- 0.37800 0.39955 0.52357 0.58408 RFO step: Lambda=-5.85513901D-04 EMin= 2.88702218D-03 Quartic linear search produced a step of -0.04987. Iteration 1 RMS(Cart)= 0.01825857 RMS(Int)= 0.00017980 Iteration 2 RMS(Cart)= 0.00020918 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 -0.00045 0.00052 -0.00338 -0.00286 2.05653 R2 2.06147 0.00007 0.00056 -0.00211 -0.00155 2.05992 R3 2.05517 -0.00010 0.00056 -0.00256 -0.00200 2.05317 R4 2.86080 0.00156 0.00108 0.00055 0.00163 2.86242 R5 2.06470 0.00022 0.00044 -0.00120 -0.00076 2.06394 R6 2.87663 0.00234 0.00132 0.00228 0.00360 2.88023 R7 2.70323 -0.00042 0.00119 -0.00587 -0.00468 2.69855 R8 2.06269 0.00007 0.00054 -0.00201 -0.00146 2.06123 R9 2.06481 -0.00006 0.00053 -0.00231 -0.00178 2.06303 R10 2.86518 0.00262 0.00129 0.00316 0.00444 2.86962 R11 2.05663 -0.00023 0.00043 -0.00235 -0.00193 2.05470 R12 2.85647 0.00106 0.00109 -0.00113 -0.00004 2.85643 R13 2.76703 -0.00026 0.00137 -0.00631 -0.00494 2.76209 R14 2.05952 0.00003 0.00055 -0.00213 -0.00159 2.05793 R15 2.05849 -0.00008 0.00058 -0.00258 -0.00200 2.05649 R16 2.05660 0.00006 0.00058 -0.00221 -0.00162 2.05497 R17 2.70743 -0.00280 0.00231 -0.01653 -0.01422 2.69321 R18 1.81889 -0.00035 0.00113 -0.00525 -0.00411 1.81478 R19 2.46634 -0.00321 0.00170 -0.01190 -0.01020 2.45614 A1 1.90611 -0.00008 -0.00013 0.00061 0.00048 1.90660 A2 1.88554 -0.00047 -0.00017 -0.00245 -0.00262 1.88292 A3 1.92567 0.00038 0.00034 0.00093 0.00127 1.92694 A4 1.89807 -0.00019 -0.00026 -0.00021 -0.00047 1.89759 A5 1.92978 -0.00011 0.00020 -0.00126 -0.00106 1.92872 A6 1.91788 0.00045 0.00000 0.00234 0.00234 1.92022 A7 1.92156 -0.00007 0.00008 -0.00271 -0.00263 1.91893 A8 1.98718 0.00051 0.00059 0.00261 0.00319 1.99037 A9 1.94550 -0.00043 -0.00023 0.00024 -0.00001 1.94548 A10 1.92078 -0.00026 0.00004 -0.00141 -0.00136 1.91941 A11 1.89121 -0.00024 -0.00033 -0.00490 -0.00524 1.88598 A12 1.79216 0.00048 -0.00020 0.00631 0.00609 1.79826 A13 1.90421 -0.00084 -0.00015 -0.00065 -0.00082 1.90339 A14 1.90099 -0.00148 -0.00018 -0.00645 -0.00664 1.89435 A15 2.00019 0.00394 0.00081 0.01559 0.01638 2.01657 A16 1.87270 0.00051 -0.00032 -0.00321 -0.00356 1.86914 A17 1.89960 -0.00146 -0.00024 -0.00457 -0.00484 1.89476 A18 1.88207 -0.00084 0.00000 -0.00181 -0.00180 1.88027 A19 1.95183 0.00007 0.00019 -0.00197 -0.00183 1.94999 A20 1.97005 -0.00066 0.00019 -0.00401 -0.00385 1.96620 A21 1.89733 0.00120 0.00013 0.01004 0.01017 1.90751 A22 1.94595 -0.00007 -0.00016 -0.00638 -0.00656 1.93938 A23 1.83989 -0.00018 -0.00012 0.00197 0.00184 1.84173 A24 1.85045 -0.00029 -0.00027 0.00162 0.00137 1.85182 A25 1.93295 0.00002 0.00025 -0.00112 -0.00086 1.93209 A26 1.91197 0.00020 0.00017 0.00037 0.00054 1.91250 A27 1.93086 0.00047 0.00008 0.00271 0.00279 1.93365 A28 1.89153 -0.00018 -0.00011 -0.00116 -0.00126 1.89026 A29 1.89944 -0.00023 -0.00022 -0.00024 -0.00046 1.89898 A30 1.89628 -0.00030 -0.00019 -0.00063 -0.00083 1.89545 A31 1.87279 0.00564 0.00048 0.01940 0.01988 1.89267 A32 1.74283 0.00421 0.00020 0.02406 0.02426 1.76709 A33 1.94941 0.00543 0.00083 0.01714 0.01797 1.96738 D1 -0.97316 -0.00008 -0.00020 0.01151 0.01132 -0.96184 D2 1.19328 -0.00011 0.00036 0.00946 0.00982 1.20309 D3 -3.07251 0.00054 0.00032 0.01933 0.01965 -3.05287 D4 -3.08366 -0.00017 -0.00039 0.01096 0.01057 -3.07309 D5 -0.91723 -0.00019 0.00016 0.00891 0.00907 -0.90815 D6 1.10017 0.00046 0.00012 0.01878 0.01890 1.11907 D7 1.10414 -0.00014 -0.00020 0.01052 0.01033 1.11447 D8 -3.01261 -0.00017 0.00036 0.00847 0.00883 -3.00378 D9 -0.99521 0.00048 0.00032 0.01834 0.01866 -0.97655 D10 3.02400 -0.00032 -0.00165 0.00434 0.00269 3.02669 D11 0.98494 0.00038 -0.00109 0.01218 0.01108 0.99602 D12 -1.12456 -0.00011 -0.00151 0.00879 0.00730 -1.11726 D13 -1.09233 -0.00024 -0.00108 0.00159 0.00051 -1.09182 D14 -3.13139 0.00045 -0.00052 0.00942 0.00890 -3.12249 D15 1.04230 -0.00003 -0.00093 0.00604 0.00512 1.04742 D16 0.91834 -0.00038 -0.00155 -0.00140 -0.00296 0.91538 D17 -1.12072 0.00032 -0.00099 0.00643 0.00543 -1.11529 D18 3.05297 -0.00017 -0.00141 0.00304 0.00165 3.05461 D19 1.14622 -0.00030 -0.00027 0.00312 0.00285 1.14908 D20 -0.97089 0.00021 -0.00001 0.00958 0.00957 -0.96132 D21 -3.00285 0.00037 0.00019 0.01018 0.01038 -2.99247 D22 0.88552 0.00022 -0.00067 0.00732 0.00666 0.89218 D23 3.09661 -0.00036 -0.00058 -0.00622 -0.00679 3.08983 D24 -1.13870 -0.00033 -0.00071 -0.00008 -0.00078 -1.13948 D25 3.02264 0.00075 -0.00048 0.01384 0.01335 3.03600 D26 -1.04944 0.00017 -0.00039 0.00030 -0.00009 -1.04954 D27 0.99843 0.00020 -0.00052 0.00644 0.00591 1.00433 D28 -1.23437 0.00013 -0.00098 0.00667 0.00569 -1.22868 D29 0.97673 -0.00044 -0.00089 -0.00687 -0.00776 0.96897 D30 3.02460 -0.00042 -0.00102 -0.00073 -0.00175 3.02284 D31 0.99414 0.00043 0.00000 0.00661 0.00660 1.00074 D32 -1.09134 0.00051 -0.00013 0.00850 0.00836 -1.08298 D33 3.10178 0.00046 -0.00005 0.00737 0.00730 3.10908 D34 -3.07482 -0.00007 0.00027 -0.00454 -0.00426 -3.07908 D35 1.12288 0.00002 0.00014 -0.00265 -0.00250 1.12038 D36 -0.96718 -0.00003 0.00022 -0.00379 -0.00356 -0.97074 D37 -1.08117 -0.00048 -0.00010 -0.00444 -0.00455 -1.08571 D38 3.11653 -0.00039 -0.00023 -0.00256 -0.00279 3.11375 D39 1.02647 -0.00044 -0.00015 -0.00369 -0.00384 1.02263 D40 1.62375 0.00035 0.00160 -0.00142 0.00018 1.62393 D41 -0.47142 -0.00025 0.00138 -0.00536 -0.00399 -0.47541 D42 -2.53679 0.00005 0.00175 0.00023 0.00199 -2.53480 D43 1.90483 -0.00007 0.00448 -0.03663 -0.03216 1.87267 Item Value Threshold Converged? Maximum Force 0.005642 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.086087 0.001800 NO RMS Displacement 0.018243 0.001200 NO Predicted change in Energy=-2.979885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460865 1.030935 1.892296 2 6 0 -1.250395 0.379483 1.522731 3 1 0 -1.293407 -0.518309 2.139458 4 1 0 -2.192965 0.911848 1.615516 5 6 0 -1.000400 0.016331 0.073584 6 1 0 -0.889685 0.923705 -0.524160 7 6 0 0.200972 -0.897153 -0.139240 8 1 0 0.236790 -1.200270 -1.186419 9 1 0 0.057123 -1.803305 0.452384 10 6 0 1.547750 -0.306564 0.239378 11 1 0 1.536636 0.109782 1.243748 12 6 0 2.683092 -1.289990 0.070024 13 1 0 2.726481 -1.655042 -0.955060 14 1 0 2.529366 -2.141602 0.729881 15 1 0 3.635222 -0.826698 0.317702 16 8 0 -2.081786 -0.742107 -0.469181 17 8 0 -3.238882 0.088872 -0.511178 18 1 0 -3.313748 0.258230 -1.453499 19 8 0 1.848744 0.816513 -0.646331 20 8 0 1.465447 1.958176 -0.157463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088267 0.000000 3 H 1.776056 1.090061 0.000000 4 H 1.758113 1.086490 1.768918 0.000000 5 C 2.151333 1.514729 2.153957 2.145162 0.000000 6 H 2.456551 2.148500 3.055693 2.505374 1.092192 7 C 2.877966 2.549199 2.751210 3.476002 1.524153 8 H 3.865680 3.470854 3.723980 4.267973 2.144379 9 H 3.220958 2.760400 2.514232 3.713196 2.138439 10 C 2.924991 3.153929 3.424516 4.167881 2.573871 11 H 2.293283 2.813913 3.034129 3.832942 2.795455 12 C 4.311825 4.513293 4.548691 5.568893 3.908273 13 H 5.047879 5.108256 5.198818 6.115369 4.212035 14 H 4.511949 4.612058 4.385839 5.692831 4.188872 15 H 4.765299 5.174574 5.263581 6.218893 4.717974 16 O 3.368625 2.432466 2.734342 2.663436 1.428012 17 O 3.792301 2.859252 3.343563 2.508796 2.314738 18 H 4.464342 3.623544 4.194536 3.332000 2.782458 19 O 3.438735 3.807950 4.406301 4.632543 3.045683 20 O 2.961750 3.562459 4.361204 4.197885 3.147148 6 7 8 9 10 6 H 0.000000 7 C 2.157132 0.000000 8 H 2.493753 1.090754 0.000000 9 H 3.047404 1.091707 1.755450 0.000000 10 C 2.835073 1.518538 2.133125 2.123105 0.000000 11 H 3.110467 2.170385 3.051482 2.544626 1.087303 12 C 4.244789 2.521712 2.751561 2.702851 1.511559 13 H 4.462317 2.760100 2.541438 3.021317 2.152785 14 H 4.760109 2.779469 3.132765 2.510665 2.138114 15 H 4.924168 3.465232 3.735141 3.711428 2.152723 16 O 2.049160 2.311684 2.469846 2.559366 3.723612 17 O 2.493159 3.597663 3.768041 3.920769 4.861229 18 H 2.680038 3.926250 3.847710 4.386922 5.178704 19 O 2.743248 2.430832 2.637708 3.358650 1.461636 20 O 2.598315 3.122841 3.541769 4.062516 2.300719 11 12 13 14 15 11 H 0.000000 12 C 2.156699 0.000000 13 H 3.060244 1.089010 0.000000 14 H 2.513624 1.088249 1.764829 0.000000 15 H 2.477624 1.087445 1.769714 1.766857 0.000000 16 O 4.093021 4.826487 4.918228 4.965789 5.771527 17 O 5.087806 6.108095 6.230877 6.307768 6.984169 18 H 5.551882 6.378103 6.355582 6.683437 7.252751 19 O 2.041881 2.376270 2.640894 3.332815 2.611706 20 O 2.320565 3.476348 3.909184 4.327527 3.562195 16 17 18 19 20 16 O 0.000000 17 O 1.425188 0.000000 18 H 1.867427 0.960341 0.000000 19 O 4.231991 5.141173 5.254952 0.000000 20 O 4.468955 5.074457 5.235477 1.299732 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 -0.442737 1.092843 1.856002 2 6 0 -1.236470 0.434343 1.508597 3 1 0 -1.280086 -0.445463 2.150682 4 1 0 -2.176545 0.972866 1.590527 5 6 0 -0.994581 0.029343 0.069198 6 1 0 -0.883139 0.918994 -0.554489 7 6 0 0.202268 -0.894571 -0.123101 8 1 0 0.232074 -1.227334 -1.161429 9 1 0 0.057668 -1.783041 0.494584 10 6 0 1.553046 -0.298870 0.232561 11 1 0 1.548181 0.145768 1.224781 12 6 0 2.683798 -1.291204 0.085993 13 1 0 2.721039 -1.685283 -0.928530 14 1 0 2.529848 -2.123187 0.770383 15 1 0 3.638840 -0.824882 0.316155 16 8 0 -2.081378 -0.739839 -0.446990 17 8 0 -3.235448 0.094218 -0.507272 18 1 0 -3.314019 0.237144 -1.453662 19 8 0 1.854262 0.797492 -0.685938 20 8 0 1.477628 1.954046 -0.227862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6604993 0.8666071 0.7775238 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 494.8239020963 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 = 494.8119063230 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002820 0.000830 0.003795 Ang= 0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.865004792 A.U. after 15 cycles NFock= 15 Conv=0.49D-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 0.000565033 0.000410403 0.000288979 2 6 0.000304756 0.000067643 0.000133592 3 1 -0.000040546 -0.000451127 0.000493667 4 1 -0.000657570 0.000239495 0.000009634 5 6 -0.000306998 0.000086925 -0.000564298 6 1 0.000462591 0.000911191 -0.000357037 7 6 -0.000374397 0.000273257 -0.000078993 8 1 -0.000083021 -0.000255578 -0.000648344 9 1 -0.000012013 -0.000569962 0.000307451 10 6 -0.000259484 0.000993364 -0.000145539 11 1 -0.000145038 0.000307256 0.000896191 12 6 0.000039340 -0.000208217 -0.000216379 13 1 0.000183185 -0.000297457 -0.000594103 14 1 -0.000036725 -0.000468067 0.000344446 15 1 0.000546694 0.000216407 0.000089446 16 8 -0.001111251 -0.000184301 -0.000273859 17 8 0.001127902 -0.001018496 0.002244638 18 1 0.000079637 0.000398973 -0.001977029 19 8 0.000293029 -0.001026375 -0.000367593 20 8 -0.000575125 0.000574666 0.000415129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244638 RMS 0.000612065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005038 RMS 0.000437459 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= -2.59D-04 DEPred=-2.98D-04 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 8.4853D-01 2.3832D-01 Trust test= 8.69D-01 RLast= 7.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00369 0.00429 0.00459 0.00519 Eigenvalues --- 0.00648 0.01125 0.03269 0.03949 0.04058 Eigenvalues --- 0.04800 0.04997 0.05066 0.05627 0.05641 Eigenvalues --- 0.05745 0.05778 0.07710 0.07742 0.08767 Eigenvalues --- 0.12560 0.15675 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16048 0.16532 0.16870 Eigenvalues --- 0.19254 0.19503 0.22791 0.24726 0.25300 Eigenvalues --- 0.29147 0.29778 0.29905 0.30407 0.33894 Eigenvalues --- 0.33989 0.34021 0.34078 0.34169 0.34189 Eigenvalues --- 0.34269 0.34367 0.34455 0.35201 0.36051 Eigenvalues --- 0.38931 0.39979 0.54053 0.59384 RFO step: Lambda=-8.04076106D-05 EMin= 2.84493997D-03 Quartic linear search produced a step of -0.10862. Iteration 1 RMS(Cart)= 0.01729226 RMS(Int)= 0.00018740 Iteration 2 RMS(Cart)= 0.00022851 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00075 0.00031 0.00129 0.00160 2.05813 R2 2.05992 0.00065 0.00017 0.00138 0.00155 2.06146 R3 2.05317 0.00069 0.00022 0.00134 0.00156 2.05473 R4 2.86242 0.00092 -0.00018 0.00328 0.00311 2.86553 R5 2.06394 0.00100 0.00008 0.00247 0.00255 2.06649 R6 2.88023 -0.00006 -0.00039 0.00092 0.00053 2.88076 R7 2.69855 0.00036 0.00051 -0.00021 0.00030 2.69885 R8 2.06123 0.00069 0.00016 0.00150 0.00166 2.06289 R9 2.06303 0.00064 0.00019 0.00129 0.00149 2.06451 R10 2.86962 0.00018 -0.00048 0.00186 0.00137 2.87099 R11 2.05470 0.00095 0.00021 0.00200 0.00221 2.05691 R12 2.85643 0.00109 0.00000 0.00333 0.00333 2.85977 R13 2.76209 -0.00043 0.00054 -0.00216 -0.00162 2.76047 R14 2.05793 0.00067 0.00017 0.00139 0.00157 2.05950 R15 2.05649 0.00058 0.00022 0.00108 0.00129 2.05779 R16 2.05497 0.00059 0.00018 0.00119 0.00137 2.05634 R17 2.69321 -0.00135 0.00154 -0.00646 -0.00492 2.68830 R18 1.81478 0.00201 0.00045 0.00249 0.00294 1.81772 R19 2.45614 0.00083 0.00111 -0.00115 -0.00004 2.45610 A1 1.90660 -0.00011 -0.00005 -0.00038 -0.00043 1.90617 A2 1.88292 0.00007 0.00028 -0.00020 0.00009 1.88301 A3 1.92694 0.00002 -0.00014 0.00059 0.00046 1.92740 A4 1.89759 -0.00007 0.00005 -0.00077 -0.00072 1.89687 A5 1.92872 0.00022 0.00012 0.00092 0.00103 1.92975 A6 1.92022 -0.00013 -0.00025 -0.00021 -0.00047 1.91975 A7 1.91893 -0.00015 0.00029 -0.00174 -0.00145 1.91748 A8 1.99037 -0.00001 -0.00035 -0.00027 -0.00062 1.98975 A9 1.94548 0.00026 0.00000 0.00146 0.00147 1.94695 A10 1.91941 0.00003 0.00015 -0.00135 -0.00121 1.91821 A11 1.88598 0.00022 0.00057 0.00265 0.00322 1.88920 A12 1.79826 -0.00034 -0.00066 -0.00047 -0.00113 1.79712 A13 1.90339 0.00014 0.00009 -0.00022 -0.00013 1.90326 A14 1.89435 0.00042 0.00072 0.00026 0.00098 1.89533 A15 2.01657 -0.00096 -0.00178 0.00018 -0.00160 2.01497 A16 1.86914 -0.00017 0.00039 -0.00081 -0.00042 1.86872 A17 1.89476 0.00045 0.00053 0.00092 0.00145 1.89621 A18 1.88027 0.00015 0.00020 -0.00042 -0.00023 1.88004 A19 1.94999 -0.00010 0.00020 -0.00153 -0.00133 1.94867 A20 1.96620 0.00018 0.00042 -0.00023 0.00020 1.96640 A21 1.90751 -0.00039 -0.00111 -0.00035 -0.00146 1.90605 A22 1.93938 0.00005 0.00071 0.00039 0.00110 1.94048 A23 1.84173 0.00009 -0.00020 0.00082 0.00061 1.84235 A24 1.85182 0.00017 -0.00015 0.00111 0.00096 1.85278 A25 1.93209 0.00023 0.00009 0.00119 0.00129 1.93337 A26 1.91250 0.00002 -0.00006 0.00031 0.00025 1.91276 A27 1.93365 0.00002 -0.00030 0.00069 0.00039 1.93404 A28 1.89026 -0.00010 0.00014 -0.00067 -0.00053 1.88973 A29 1.89898 -0.00014 0.00005 -0.00096 -0.00091 1.89806 A30 1.89545 -0.00004 0.00009 -0.00063 -0.00054 1.89490 A31 1.89267 -0.00071 -0.00216 0.00261 0.00045 1.89311 A32 1.76709 -0.00031 -0.00264 0.00447 0.00183 1.76892 A33 1.96738 -0.00066 -0.00195 0.00232 0.00037 1.96775 D1 -0.96184 0.00016 -0.00123 0.00779 0.00656 -0.95528 D2 1.20309 0.00007 -0.00107 0.00444 0.00338 1.20647 D3 -3.05287 -0.00018 -0.00213 0.00467 0.00254 -3.05033 D4 -3.07309 0.00014 -0.00115 0.00727 0.00612 -3.06697 D5 -0.90815 0.00005 -0.00099 0.00392 0.00294 -0.90521 D6 1.11907 -0.00020 -0.00205 0.00415 0.00210 1.12117 D7 1.11447 0.00018 -0.00112 0.00778 0.00666 1.12113 D8 -3.00378 0.00009 -0.00096 0.00444 0.00348 -3.00030 D9 -0.97655 -0.00017 -0.00203 0.00467 0.00264 -0.97391 D10 3.02669 0.00017 -0.00029 0.01674 0.01645 3.04314 D11 0.99602 0.00007 -0.00120 0.01768 0.01647 1.01250 D12 -1.11726 0.00020 -0.00079 0.01791 0.01711 -1.10014 D13 -1.09182 -0.00002 -0.00006 0.01319 0.01313 -1.07869 D14 -3.12249 -0.00012 -0.00097 0.01413 0.01316 -3.10933 D15 1.04742 0.00001 -0.00056 0.01436 0.01380 1.06122 D16 0.91538 0.00008 0.00032 0.01541 0.01573 0.93111 D17 -1.11529 -0.00003 -0.00059 0.01635 0.01576 -1.09953 D18 3.05461 0.00010 -0.00018 0.01658 0.01640 3.07101 D19 1.14908 0.00002 -0.00031 -0.00158 -0.00189 1.14719 D20 -0.96132 -0.00010 -0.00104 -0.00207 -0.00311 -0.96443 D21 -2.99247 -0.00006 -0.00113 -0.00142 -0.00255 -2.99502 D22 0.89218 0.00000 -0.00072 0.01387 0.01315 0.90533 D23 3.08983 0.00013 0.00074 0.01298 0.01372 3.10355 D24 -1.13948 0.00020 0.00008 0.01399 0.01408 -1.12541 D25 3.03600 -0.00013 -0.00145 0.01444 0.01299 3.04898 D26 -1.04954 0.00000 0.00001 0.01355 0.01356 -1.03598 D27 1.00433 0.00006 -0.00064 0.01456 0.01391 1.01825 D28 -1.22868 -0.00002 -0.00062 0.01374 0.01312 -1.21556 D29 0.96897 0.00011 0.00084 0.01285 0.01369 0.98266 D30 3.02284 0.00018 0.00019 0.01386 0.01405 3.03689 D31 1.00074 -0.00009 -0.00072 0.00017 -0.00055 1.00020 D32 -1.08298 -0.00013 -0.00091 0.00006 -0.00085 -1.08383 D33 3.10908 -0.00010 -0.00079 0.00021 -0.00058 3.10850 D34 -3.07908 -0.00005 0.00046 -0.00175 -0.00128 -3.08037 D35 1.12038 -0.00009 0.00027 -0.00186 -0.00159 1.11879 D36 -0.97074 -0.00006 0.00039 -0.00171 -0.00132 -0.97206 D37 -1.08571 0.00018 0.00049 0.00002 0.00051 -1.08520 D38 3.11375 0.00014 0.00030 -0.00010 0.00021 3.11395 D39 1.02263 0.00017 0.00042 0.00006 0.00048 1.02310 D40 1.62393 -0.00032 -0.00002 -0.02721 -0.02723 1.59670 D41 -0.47541 -0.00005 0.00043 -0.02568 -0.02525 -0.50065 D42 -2.53480 -0.00023 -0.00022 -0.02703 -0.02724 -2.56204 D43 1.87267 -0.00031 0.00349 -0.05531 -0.05181 1.82086 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.076756 0.001800 NO RMS Displacement 0.017300 0.001200 NO Predicted change in Energy=-4.529689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.453823 1.052475 1.872614 2 6 0 -1.243633 0.393242 1.515143 3 1 0 -1.280205 -0.497218 2.144239 4 1 0 -2.188389 0.923585 1.606932 5 6 0 -1.001005 0.013056 0.067394 6 1 0 -0.890734 0.915496 -0.540285 7 6 0 0.199974 -0.902563 -0.140434 8 1 0 0.240391 -1.204817 -1.188608 9 1 0 0.052344 -1.810114 0.449565 10 6 0 1.545364 -0.312804 0.247220 11 1 0 1.530812 0.090402 1.258150 12 6 0 2.685311 -1.291336 0.065173 13 1 0 2.731365 -1.643824 -0.965061 14 1 0 2.534470 -2.152543 0.714284 15 1 0 3.636673 -0.828253 0.319296 16 8 0 -2.083602 -0.753126 -0.462336 17 8 0 -3.241075 0.072754 -0.506263 18 1 0 -3.294818 0.273607 -1.445419 19 8 0 1.841240 0.822426 -0.623173 20 8 0 1.424829 1.952389 -0.134259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089116 0.000000 3 H 1.777143 1.090880 0.000000 4 H 1.759522 1.087314 1.769796 0.000000 5 C 2.153745 1.516374 2.156761 2.146886 0.000000 6 H 2.455959 2.149901 3.058451 2.508887 1.093541 7 C 2.881316 2.550304 2.752265 3.477410 1.524435 8 H 3.866313 3.473671 3.731055 4.271312 2.145185 9 H 3.236618 2.769440 2.524144 3.719341 2.139989 10 C 2.915929 3.143984 3.408303 4.161536 2.573425 11 H 2.289526 2.802732 3.005374 3.827310 2.798925 12 C 4.314448 4.514070 4.547358 5.570983 3.910290 13 H 5.046568 5.108978 5.203378 6.116429 4.212101 14 H 4.532523 4.625631 4.397342 5.706556 4.196173 15 H 4.762572 5.171024 5.255064 6.217579 4.720097 16 O 3.371701 2.435187 2.739556 2.665373 1.428169 17 O 3.793110 2.859821 3.345899 2.509513 2.313129 18 H 4.437029 3.603693 4.187897 3.311118 2.760085 19 O 3.398410 3.777967 4.375323 4.606681 3.034850 20 O 2.892528 3.503164 4.302248 4.140716 3.112289 6 7 8 9 10 6 H 0.000000 7 C 2.157513 0.000000 8 H 2.489075 1.091632 0.000000 9 H 3.049287 1.092494 1.756518 0.000000 10 C 2.839623 1.519265 2.135473 2.124145 0.000000 11 H 3.127145 2.170978 3.054407 2.540008 1.088469 12 C 4.245561 2.523949 2.749016 2.710978 1.513323 13 H 4.455351 2.763587 2.539223 3.034134 2.155884 14 H 4.766428 2.782600 3.127616 2.519580 2.140355 15 H 4.927165 3.468108 3.735011 3.718660 2.155100 16 O 2.052635 2.310990 2.476376 2.551677 3.723809 17 O 2.497094 3.595260 3.770728 3.912214 4.860699 18 H 2.647812 3.911513 3.840493 4.374512 5.161033 19 O 2.734815 2.429480 2.644267 3.358747 1.460778 20 O 2.569404 3.106615 3.533058 4.047345 2.300251 11 12 13 14 15 11 H 0.000000 12 C 2.159922 0.000000 13 H 3.064560 1.089839 0.000000 14 H 2.516728 1.088933 1.765718 0.000000 15 H 2.481939 1.088170 1.770399 1.767656 0.000000 16 O 4.090917 4.828092 4.922396 4.966829 5.773919 17 O 5.087669 6.108137 6.231146 6.308614 6.985470 18 H 5.534397 6.363401 6.342094 6.673164 7.236980 19 O 2.042450 2.377870 2.644163 3.334636 2.614684 20 O 2.327452 3.485734 3.915356 4.336104 3.581891 16 17 18 19 20 16 O 0.000000 17 O 1.422587 0.000000 18 H 1.867532 0.961896 0.000000 19 O 4.232330 5.138639 5.230333 0.000000 20 O 4.442583 5.044015 5.178081 1.299713 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 -0.428240 1.155071 1.807356 2 6 0 -1.221996 0.480809 1.488773 3 1 0 -1.256033 -0.377043 2.161788 4 1 0 -2.164924 1.017452 1.560558 5 6 0 -0.990476 0.028218 0.060155 6 1 0 -0.882565 0.898918 -0.592583 7 6 0 0.207008 -0.899659 -0.110072 8 1 0 0.239326 -1.253960 -1.142102 9 1 0 0.061601 -1.776253 0.525525 10 6 0 1.556392 -0.294678 0.238247 11 1 0 1.549892 0.158523 1.227859 12 6 0 2.692893 -1.283949 0.097335 13 1 0 2.730866 -1.687539 -0.914308 14 1 0 2.544795 -2.111297 0.789677 15 1 0 3.647037 -0.811158 0.321370 16 8 0 -2.078467 -0.760721 -0.423084 17 8 0 -3.234428 0.064853 -0.500114 18 1 0 -3.294400 0.218710 -1.447729 19 8 0 1.848544 0.794938 -0.689792 20 8 0 1.438067 1.948945 -0.255016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6681445 0.8716692 0.7796806 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 495.3125048990 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 = 495.3004726318 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009653 -0.000931 -0.002189 Ang= 1.14 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) = -497.865048198 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 0.000057931 0.000011315 -0.000066258 2 6 0.000068386 0.000068061 0.000067515 3 1 -0.000010610 -0.000115460 0.000086607 4 1 -0.000200041 -0.000046349 -0.000065388 5 6 0.000167329 0.000158166 0.000333677 6 1 0.000034978 0.000103001 -0.000047360 7 6 -0.000078318 -0.000024000 -0.000122202 8 1 -0.000009712 -0.000066081 -0.000103541 9 1 -0.000045143 -0.000073648 0.000113117 10 6 -0.000308977 0.000421937 0.000148059 11 1 -0.000010902 -0.000119052 0.000244281 12 6 -0.000108244 0.000156913 -0.000207184 13 1 0.000003061 -0.000003350 -0.000096406 14 1 -0.000075659 -0.000050125 0.000098783 15 1 0.000098049 0.000084548 0.000032835 16 8 -0.000093789 -0.000175090 -0.000059030 17 8 0.000049288 -0.000164584 0.000556183 18 1 -0.000087851 0.000148737 -0.000610095 19 8 0.000889454 -0.000896572 -0.000770531 20 8 -0.000339229 0.000581631 0.000466937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896572 RMS 0.000272714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789895 RMS 0.000169876 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= -4.34D-05 DEPred=-4.53D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 8.4853D-01 2.8356D-01 Trust test= 9.58D-01 RLast= 9.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00295 0.00402 0.00406 0.00460 0.00543 Eigenvalues --- 0.00628 0.01125 0.03276 0.03944 0.04143 Eigenvalues --- 0.04791 0.05007 0.05080 0.05619 0.05632 Eigenvalues --- 0.05745 0.05772 0.07719 0.07855 0.08752 Eigenvalues --- 0.12580 0.15376 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16126 0.16679 0.17285 Eigenvalues --- 0.19246 0.19457 0.23171 0.24280 0.26188 Eigenvalues --- 0.29146 0.29617 0.29895 0.31454 0.33881 Eigenvalues --- 0.33985 0.34019 0.34034 0.34161 0.34182 Eigenvalues --- 0.34273 0.34385 0.34466 0.34852 0.35259 Eigenvalues --- 0.38583 0.40094 0.51971 0.59361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.57278219D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93377 0.06623 Iteration 1 RMS(Cart)= 0.00651696 RMS(Int)= 0.00001848 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05813 0.00003 -0.00011 0.00040 0.00029 2.05842 R2 2.06146 0.00014 -0.00010 0.00069 0.00058 2.06205 R3 2.05473 0.00015 -0.00010 0.00069 0.00059 2.05531 R4 2.86553 0.00001 -0.00021 0.00064 0.00044 2.86597 R5 2.06649 0.00011 -0.00017 0.00085 0.00069 2.06718 R6 2.88076 0.00003 -0.00004 0.00006 0.00002 2.88079 R7 2.69885 0.00025 -0.00002 0.00052 0.00050 2.69935 R8 2.06289 0.00012 -0.00011 0.00064 0.00053 2.06342 R9 2.06451 0.00013 -0.00010 0.00064 0.00054 2.06505 R10 2.87099 0.00018 -0.00009 0.00070 0.00061 2.87161 R11 2.05691 0.00018 -0.00015 0.00095 0.00081 2.05772 R12 2.85977 -0.00016 -0.00022 0.00017 -0.00005 2.85971 R13 2.76047 0.00005 0.00011 -0.00039 -0.00028 2.76019 R14 2.05950 0.00009 -0.00010 0.00055 0.00045 2.05995 R15 2.05779 0.00011 -0.00009 0.00053 0.00045 2.05823 R16 2.05634 0.00013 -0.00009 0.00060 0.00051 2.05685 R17 2.68830 0.00002 0.00033 -0.00130 -0.00097 2.68733 R18 1.81772 0.00063 -0.00019 0.00166 0.00147 1.81919 R19 2.45610 0.00079 0.00000 0.00101 0.00101 2.45711 A1 1.90617 0.00004 0.00003 0.00026 0.00029 1.90646 A2 1.88301 0.00013 -0.00001 0.00095 0.00094 1.88395 A3 1.92740 -0.00009 -0.00003 -0.00028 -0.00031 1.92708 A4 1.89687 0.00001 0.00005 -0.00035 -0.00031 1.89657 A5 1.92975 0.00004 -0.00007 0.00035 0.00029 1.93004 A6 1.91975 -0.00013 0.00003 -0.00091 -0.00088 1.91887 A7 1.91748 -0.00005 0.00010 0.00019 0.00028 1.91776 A8 1.98975 0.00018 0.00004 0.00044 0.00048 1.99023 A9 1.94695 0.00001 -0.00010 -0.00007 -0.00016 1.94679 A10 1.91821 0.00001 0.00008 0.00029 0.00037 1.91858 A11 1.88920 0.00006 -0.00021 0.00100 0.00079 1.88999 A12 1.79712 -0.00021 0.00008 -0.00190 -0.00183 1.79530 A13 1.90326 -0.00005 0.00001 0.00062 0.00063 1.90389 A14 1.89533 -0.00019 -0.00006 -0.00138 -0.00144 1.89389 A15 2.01497 0.00036 0.00011 0.00109 0.00120 2.01617 A16 1.86872 0.00006 0.00003 -0.00025 -0.00022 1.86850 A17 1.89621 -0.00012 -0.00010 0.00061 0.00052 1.89672 A18 1.88004 -0.00008 0.00002 -0.00081 -0.00079 1.87925 A19 1.94867 -0.00007 0.00009 -0.00021 -0.00012 1.94854 A20 1.96640 -0.00011 -0.00001 -0.00132 -0.00133 1.96507 A21 1.90605 0.00042 0.00010 0.00183 0.00192 1.90797 A22 1.94048 0.00009 -0.00007 -0.00020 -0.00027 1.94021 A23 1.84235 0.00011 -0.00004 0.00273 0.00269 1.84503 A24 1.85278 -0.00043 -0.00006 -0.00261 -0.00268 1.85010 A25 1.93337 0.00000 -0.00009 0.00033 0.00025 1.93362 A26 1.91276 -0.00010 -0.00002 -0.00055 -0.00056 1.91219 A27 1.93404 -0.00003 -0.00003 -0.00013 -0.00015 1.93388 A28 1.88973 0.00006 0.00004 0.00028 0.00031 1.89005 A29 1.89806 0.00002 0.00006 -0.00006 0.00000 1.89807 A30 1.89490 0.00006 0.00004 0.00013 0.00016 1.89507 A31 1.89311 0.00013 -0.00003 0.00043 0.00040 1.89351 A32 1.76892 0.00010 -0.00012 0.00086 0.00074 1.76966 A33 1.96775 -0.00053 -0.00002 -0.00200 -0.00202 1.96572 D1 -0.95528 0.00001 -0.00043 0.00638 0.00595 -0.94933 D2 1.20647 0.00011 -0.00022 0.00723 0.00701 1.21348 D3 -3.05033 -0.00004 -0.00017 0.00504 0.00487 -3.04545 D4 -3.06697 -0.00001 -0.00041 0.00601 0.00560 -3.06137 D5 -0.90521 0.00009 -0.00019 0.00685 0.00666 -0.89856 D6 1.12117 -0.00006 -0.00014 0.00466 0.00453 1.12570 D7 1.12113 0.00003 -0.00044 0.00681 0.00636 1.12750 D8 -3.00030 0.00013 -0.00023 0.00765 0.00742 -2.99288 D9 -0.97391 -0.00002 -0.00017 0.00546 0.00529 -0.96862 D10 3.04314 -0.00010 -0.00109 -0.00355 -0.00464 3.03850 D11 1.01250 -0.00004 -0.00109 -0.00282 -0.00392 1.00858 D12 -1.10014 -0.00003 -0.00113 -0.00147 -0.00261 -1.10275 D13 -1.07869 -0.00003 -0.00087 -0.00276 -0.00363 -1.08231 D14 -3.10933 0.00003 -0.00087 -0.00203 -0.00290 -3.11223 D15 1.06122 0.00004 -0.00091 -0.00068 -0.00159 1.05963 D16 0.93111 -0.00006 -0.00104 -0.00245 -0.00349 0.92762 D17 -1.09953 0.00000 -0.00104 -0.00173 -0.00277 -1.10230 D18 3.07101 0.00000 -0.00109 -0.00038 -0.00146 3.06955 D19 1.14719 -0.00003 0.00013 0.00018 0.00030 1.14749 D20 -0.96443 -0.00002 0.00021 -0.00067 -0.00047 -0.96490 D21 -2.99502 0.00006 0.00017 -0.00051 -0.00034 -2.99536 D22 0.90533 0.00003 -0.00087 -0.00493 -0.00580 0.89953 D23 3.10355 0.00000 -0.00091 -0.00641 -0.00732 3.09623 D24 -1.12541 -0.00032 -0.00093 -0.00928 -0.01021 -1.13562 D25 3.04898 0.00014 -0.00086 -0.00286 -0.00372 3.04526 D26 -1.03598 0.00011 -0.00090 -0.00435 -0.00524 -1.04123 D27 1.01825 -0.00022 -0.00092 -0.00721 -0.00813 1.01012 D28 -1.21556 0.00010 -0.00087 -0.00327 -0.00414 -1.21970 D29 0.98266 0.00007 -0.00091 -0.00475 -0.00566 0.97700 D30 3.03689 -0.00025 -0.00093 -0.00761 -0.00855 3.02835 D31 1.00020 0.00010 0.00004 0.00060 0.00064 1.00084 D32 -1.08383 0.00009 0.00006 0.00040 0.00046 -1.08338 D33 3.10850 0.00010 0.00004 0.00067 0.00071 3.10921 D34 -3.08037 -0.00001 0.00009 -0.00087 -0.00079 -3.08116 D35 1.11879 -0.00002 0.00011 -0.00108 -0.00097 1.11782 D36 -0.97206 -0.00001 0.00009 -0.00081 -0.00072 -0.97278 D37 -1.08520 -0.00007 -0.00003 0.00080 0.00076 -1.08444 D38 3.11395 -0.00008 -0.00001 0.00059 0.00058 3.11453 D39 1.02310 -0.00007 -0.00003 0.00086 0.00083 1.02393 D40 1.59670 0.00011 0.00180 -0.00647 -0.00467 1.59203 D41 -0.50065 -0.00009 0.00167 -0.00873 -0.00706 -0.50771 D42 -2.56204 -0.00004 0.00180 -0.00857 -0.00677 -2.56881 D43 1.82086 0.00003 0.00343 -0.00922 -0.00579 1.81507 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.029197 0.001800 NO RMS Displacement 0.006518 0.001200 NO Predicted change in Energy=-7.953960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460424 1.053267 1.876904 2 6 0 -1.245772 0.389107 1.518252 3 1 0 -1.275541 -0.503635 2.145005 4 1 0 -2.195044 0.911707 1.611529 5 6 0 -1.001361 0.015162 0.068936 6 1 0 -0.892268 0.920377 -0.535473 7 6 0 0.200492 -0.898552 -0.142275 8 1 0 0.239626 -1.200326 -1.190931 9 1 0 0.053697 -1.806806 0.447379 10 6 0 1.546675 -0.309582 0.245098 11 1 0 1.531697 0.096372 1.255382 12 6 0 2.683786 -1.292250 0.067892 13 1 0 2.730428 -1.648480 -0.961280 14 1 0 2.528861 -2.150701 0.720081 15 1 0 3.636382 -0.831083 0.322035 16 8 0 -2.081807 -0.752232 -0.464134 17 8 0 -3.241394 0.069901 -0.505881 18 1 0 -3.292729 0.278810 -1.444211 19 8 0 1.850078 0.819503 -0.630430 20 8 0 1.430106 1.952276 -0.149709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089271 0.000000 3 H 1.777706 1.091189 0.000000 4 H 1.760502 1.087625 1.770106 0.000000 5 C 2.153839 1.516604 2.157403 2.146686 0.000000 6 H 2.454325 2.150581 3.059358 2.511357 1.093903 7 C 2.885047 2.550901 2.750688 3.477277 1.524446 8 H 3.870448 3.474533 3.729555 4.271075 2.145863 9 H 3.238500 2.767205 2.519338 3.715157 2.139144 10 C 2.923799 3.147515 3.407670 4.166430 2.574681 11 H 2.295754 2.805196 3.005333 3.831476 2.798326 12 C 4.319727 4.513528 4.540109 5.571644 3.910196 13 H 5.053343 5.109795 5.196871 6.118348 4.213704 14 H 4.532051 4.619043 4.383687 5.699851 4.192543 15 H 4.769928 5.172545 5.249517 6.221385 4.721106 16 O 3.371820 2.435460 2.742165 2.662685 1.428433 17 O 3.791895 2.860335 3.349734 2.507371 2.313257 18 H 4.433006 3.602553 4.190911 3.308023 2.758530 19 O 3.417571 3.792936 4.384430 4.625785 3.044139 20 O 2.913672 3.519363 4.314828 4.162506 3.116448 6 7 8 9 10 6 H 0.000000 7 C 2.158062 0.000000 8 H 2.491624 1.091915 0.000000 9 H 3.049324 1.092779 1.756829 0.000000 10 C 2.840868 1.519589 2.136347 2.124049 0.000000 11 H 3.124380 2.171503 3.055375 2.541542 1.088897 12 C 4.248285 2.523077 2.750818 2.706686 1.513294 13 H 4.461419 2.762922 2.541196 3.028907 2.156216 14 H 4.765717 2.780798 3.129820 2.513775 2.140097 15 H 4.930679 3.467776 3.736757 3.715289 2.155169 16 O 2.053707 2.309522 2.473474 2.550169 3.723551 17 O 2.498515 3.593980 3.768325 3.910033 4.861438 18 H 2.645681 3.909451 3.837906 4.373382 5.159438 19 O 2.745843 2.431284 2.643374 3.359488 1.460628 20 O 2.570419 3.104711 3.527079 4.047434 2.299014 11 12 13 14 15 11 H 0.000000 12 C 2.160026 0.000000 13 H 3.065135 1.090078 0.000000 14 H 2.515993 1.089170 1.766304 0.000000 15 H 2.482137 1.088440 1.770815 1.768173 0.000000 16 O 4.090755 4.825510 4.920165 4.961486 5.772518 17 O 5.087745 6.106753 6.230801 6.303166 6.985772 18 H 5.531380 6.361872 6.342404 6.669152 7.236301 19 O 2.044645 2.375337 2.641102 3.332678 2.611992 20 O 2.330018 3.485113 3.913430 4.335691 3.582915 16 17 18 19 20 16 O 0.000000 17 O 1.422072 0.000000 18 H 1.868135 0.962674 0.000000 19 O 4.237656 5.147864 5.234792 0.000000 20 O 4.443733 5.049070 5.175074 1.300247 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 -0.437976 1.139974 1.823645 2 6 0 -1.227334 0.464319 1.496666 3 1 0 -1.256274 -0.402067 2.159412 4 1 0 -2.174481 0.993366 1.573802 5 6 0 -0.992218 0.030891 0.062459 6 1 0 -0.883792 0.910390 -0.578906 7 6 0 0.205659 -0.894566 -0.117973 8 1 0 0.237977 -1.238906 -1.153667 9 1 0 0.059440 -1.777581 0.508982 10 6 0 1.555776 -0.294693 0.237680 11 1 0 1.547713 0.152099 1.230660 12 6 0 2.688895 -1.287452 0.094389 13 1 0 2.728666 -1.685433 -0.919662 14 1 0 2.535049 -2.118132 0.781842 15 1 0 3.644296 -0.819419 0.324295 16 8 0 -2.077963 -0.754053 -0.432962 17 8 0 -3.235275 0.069465 -0.501778 18 1 0 -3.291260 0.240166 -1.447541 19 8 0 1.857658 0.796822 -0.684762 20 8 0 1.443826 1.949585 -0.248271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6667506 0.8700132 0.7791706 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 495.1480644503 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 = 495.1360381447 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003557 0.000486 0.000502 Ang= -0.42 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) = -497.865055462 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 -0.000000935 -0.000025413 -0.000044943 2 6 0.000009057 0.000012801 -0.000031214 3 1 0.000018291 0.000055766 -0.000037951 4 1 0.000035645 -0.000058173 -0.000031079 5 6 0.000199178 0.000030130 0.000126620 6 1 -0.000041624 -0.000073767 0.000054471 7 6 0.000058737 -0.000021970 0.000049715 8 1 0.000006707 0.000060030 0.000083665 9 1 0.000010658 0.000040737 -0.000016160 10 6 -0.000113347 -0.000063059 -0.000104764 11 1 0.000016787 0.000010460 -0.000132272 12 6 0.000054371 -0.000102566 0.000021882 13 1 -0.000031384 0.000048718 0.000062473 14 1 0.000035409 0.000027063 -0.000026613 15 1 -0.000043290 -0.000012577 -0.000016149 16 8 0.000070182 -0.000067348 -0.000047245 17 8 -0.000242221 0.000147867 -0.000159137 18 1 -0.000032590 -0.000031637 0.000118822 19 8 0.000225848 -0.000403098 -0.000004699 20 8 -0.000235479 0.000426037 0.000134576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426037 RMS 0.000113611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497239 RMS 0.000078951 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= -7.26D-06 DEPred=-7.95D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6739D-02 Trust test= 9.13D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00278 0.00341 0.00410 0.00460 0.00554 Eigenvalues --- 0.00602 0.01124 0.03281 0.03956 0.04167 Eigenvalues --- 0.04826 0.05036 0.05515 0.05625 0.05677 Eigenvalues --- 0.05753 0.05779 0.07737 0.07918 0.08769 Eigenvalues --- 0.12589 0.15283 0.15977 0.16000 0.16000 Eigenvalues --- 0.16005 0.16076 0.16137 0.16685 0.17317 Eigenvalues --- 0.19245 0.19850 0.24103 0.24601 0.25840 Eigenvalues --- 0.29186 0.29879 0.30791 0.31395 0.33879 Eigenvalues --- 0.33993 0.34021 0.34096 0.34175 0.34207 Eigenvalues --- 0.34275 0.34392 0.34497 0.35048 0.37939 Eigenvalues --- 0.38528 0.40547 0.52408 0.58757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.11323887D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96152 0.08234 -0.04386 Iteration 1 RMS(Cart)= 0.00350735 RMS(Int)= 0.00001606 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 -0.00003 0.00006 -0.00003 0.00003 2.05846 R2 2.06205 -0.00007 0.00005 -0.00001 0.00003 2.06208 R3 2.05531 -0.00006 0.00005 0.00000 0.00005 2.05536 R4 2.86597 -0.00015 0.00012 -0.00035 -0.00023 2.86573 R5 2.06718 -0.00010 0.00009 -0.00007 0.00002 2.06720 R6 2.88079 -0.00003 0.00002 -0.00004 -0.00002 2.88077 R7 2.69935 0.00016 -0.00001 0.00053 0.00053 2.69987 R8 2.06342 -0.00010 0.00005 -0.00011 -0.00006 2.06336 R9 2.06505 -0.00004 0.00004 0.00003 0.00008 2.06513 R10 2.87161 -0.00012 0.00004 -0.00015 -0.00011 2.87150 R11 2.05772 -0.00012 0.00007 -0.00009 -0.00002 2.05770 R12 2.85971 0.00003 0.00015 0.00004 0.00018 2.85990 R13 2.76019 -0.00006 -0.00006 -0.00025 -0.00031 2.75987 R14 2.05995 -0.00008 0.00005 -0.00008 -0.00003 2.05992 R15 2.05823 -0.00004 0.00004 0.00001 0.00005 2.05828 R16 2.05685 -0.00005 0.00004 0.00002 0.00006 2.05692 R17 2.68733 0.00029 -0.00018 0.00040 0.00022 2.68755 R18 1.81919 -0.00012 0.00007 0.00023 0.00030 1.81949 R19 2.45711 0.00050 -0.00004 0.00105 0.00101 2.45812 A1 1.90646 0.00002 -0.00003 0.00016 0.00013 1.90659 A2 1.88395 0.00005 -0.00003 0.00061 0.00058 1.88453 A3 1.92708 -0.00005 0.00003 -0.00040 -0.00037 1.92671 A4 1.89657 0.00001 -0.00002 -0.00002 -0.00004 1.89653 A5 1.93004 0.00001 0.00003 0.00012 0.00015 1.93019 A6 1.91887 -0.00003 0.00001 -0.00045 -0.00044 1.91843 A7 1.91776 0.00000 -0.00007 -0.00030 -0.00037 1.91739 A8 1.99023 -0.00007 -0.00005 0.00001 -0.00004 1.99019 A9 1.94679 0.00001 0.00007 0.00016 0.00023 1.94701 A10 1.91858 0.00003 -0.00007 0.00025 0.00019 1.91876 A11 1.88999 -0.00004 0.00011 -0.00021 -0.00010 1.88989 A12 1.79530 0.00008 0.00002 0.00011 0.00013 1.79543 A13 1.90389 0.00001 -0.00003 0.00016 0.00013 1.90402 A14 1.89389 0.00004 0.00010 -0.00035 -0.00025 1.89363 A15 2.01617 -0.00008 -0.00012 0.00015 0.00004 2.01621 A16 1.86850 0.00000 -0.00001 0.00019 0.00018 1.86867 A17 1.89672 0.00003 0.00004 0.00013 0.00017 1.89689 A18 1.87925 0.00001 0.00002 -0.00028 -0.00025 1.87900 A19 1.94854 -0.00002 -0.00005 -0.00033 -0.00038 1.94816 A20 1.96507 0.00003 0.00006 -0.00003 0.00003 1.96510 A21 1.90797 0.00000 -0.00014 0.00091 0.00077 1.90875 A22 1.94021 0.00001 0.00006 -0.00003 0.00003 1.94024 A23 1.84503 -0.00004 -0.00008 0.00004 -0.00003 1.84500 A24 1.85010 0.00003 0.00014 -0.00054 -0.00039 1.84971 A25 1.93362 -0.00006 0.00005 -0.00034 -0.00029 1.93333 A26 1.91219 0.00005 0.00003 0.00019 0.00022 1.91241 A27 1.93388 -0.00001 0.00002 -0.00011 -0.00009 1.93379 A28 1.89005 0.00001 -0.00004 0.00021 0.00017 1.89022 A29 1.89807 0.00002 -0.00004 0.00001 -0.00003 1.89804 A30 1.89507 -0.00001 -0.00003 0.00006 0.00003 1.89510 A31 1.89351 0.00019 0.00000 0.00099 0.00099 1.89450 A32 1.76966 0.00005 0.00005 0.00071 0.00076 1.77042 A33 1.96572 0.00002 0.00009 -0.00048 -0.00039 1.96534 D1 -0.94933 0.00000 0.00006 0.00367 0.00373 -0.94561 D2 1.21348 -0.00002 -0.00012 0.00378 0.00366 1.21713 D3 -3.04545 0.00004 -0.00008 0.00403 0.00396 -3.04150 D4 -3.06137 0.00000 0.00005 0.00366 0.00371 -3.05766 D5 -0.89856 -0.00001 -0.00013 0.00376 0.00364 -0.89492 D6 1.12570 0.00005 -0.00008 0.00402 0.00394 1.12964 D7 1.12750 0.00000 0.00005 0.00389 0.00394 1.13144 D8 -2.99288 -0.00002 -0.00013 0.00400 0.00387 -2.98901 D9 -0.96862 0.00004 -0.00009 0.00426 0.00417 -0.96445 D10 3.03850 0.00004 0.00090 0.00222 0.00312 3.04162 D11 1.00858 0.00002 0.00087 0.00210 0.00298 1.01156 D12 -1.10275 0.00003 0.00085 0.00262 0.00347 -1.09927 D13 -1.08231 0.00001 0.00072 0.00203 0.00275 -1.07957 D14 -3.11223 -0.00002 0.00069 0.00192 0.00260 -3.10963 D15 1.05963 0.00000 0.00067 0.00244 0.00310 1.06273 D16 0.92762 0.00002 0.00082 0.00195 0.00278 0.93039 D17 -1.10230 -0.00001 0.00080 0.00184 0.00263 -1.09967 D18 3.06955 0.00000 0.00078 0.00236 0.00313 3.07269 D19 1.14749 0.00000 -0.00009 -0.00067 -0.00077 1.14673 D20 -0.96490 0.00002 -0.00012 -0.00026 -0.00038 -0.96528 D21 -2.99536 -0.00003 -0.00010 -0.00051 -0.00061 -2.99597 D22 0.89953 -0.00002 0.00080 -0.00140 -0.00060 0.89893 D23 3.09623 0.00000 0.00088 -0.00173 -0.00084 3.09538 D24 -1.13562 0.00005 0.00101 -0.00182 -0.00081 -1.13643 D25 3.04526 -0.00004 0.00071 -0.00097 -0.00026 3.04500 D26 -1.04123 -0.00002 0.00080 -0.00131 -0.00051 -1.04174 D27 1.01012 0.00003 0.00092 -0.00140 -0.00047 1.00964 D28 -1.21970 -0.00002 0.00073 -0.00084 -0.00010 -1.21980 D29 0.97700 0.00000 0.00082 -0.00117 -0.00035 0.97665 D30 3.02835 0.00005 0.00095 -0.00126 -0.00031 3.02803 D31 1.00084 0.00002 -0.00005 0.00000 -0.00005 1.00079 D32 -1.08338 0.00001 -0.00005 -0.00016 -0.00022 -1.08360 D33 3.10921 0.00000 -0.00005 -0.00028 -0.00034 3.10887 D34 -3.08116 0.00002 -0.00003 -0.00049 -0.00052 -3.08167 D35 1.11782 0.00001 -0.00003 -0.00065 -0.00069 1.11713 D36 -0.97278 0.00000 -0.00003 -0.00077 -0.00080 -0.97359 D37 -1.08444 -0.00002 -0.00001 -0.00075 -0.00076 -1.08520 D38 3.11453 -0.00002 -0.00001 -0.00092 -0.00093 3.11360 D39 1.02393 -0.00004 -0.00001 -0.00104 -0.00105 1.02288 D40 1.59203 -0.00010 -0.00101 -0.01131 -0.01232 1.57971 D41 -0.50771 -0.00005 -0.00084 -0.01143 -0.01226 -0.51998 D42 -2.56881 -0.00005 -0.00093 -0.01116 -0.01209 -2.58090 D43 1.81507 0.00005 -0.00205 0.00679 0.00474 1.81981 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.017656 0.001800 NO RMS Displacement 0.003505 0.001200 NO Predicted change in Energy=-2.247264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.459543 1.057740 1.873675 2 6 0 -1.243459 0.390542 1.517483 3 1 0 -1.268969 -0.501659 2.145223 4 1 0 -2.194551 0.909708 1.611693 5 6 0 -1.000560 0.016189 0.068147 6 1 0 -0.892046 0.921456 -0.536305 7 6 0 0.201060 -0.897611 -0.143960 8 1 0 0.241097 -1.197231 -1.193167 9 1 0 0.053157 -1.806930 0.443851 10 6 0 1.547088 -0.310326 0.246272 11 1 0 1.530668 0.093610 1.257331 12 6 0 2.683812 -1.293584 0.069023 13 1 0 2.731372 -1.647982 -0.960722 14 1 0 2.527658 -2.153027 0.719657 15 1 0 3.636400 -0.833330 0.324985 16 8 0 -2.081809 -0.751170 -0.464093 17 8 0 -3.242316 0.069929 -0.504671 18 1 0 -3.297820 0.275779 -1.443604 19 8 0 1.853491 0.820051 -0.626262 20 8 0 1.420763 1.950682 -0.150386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089288 0.000000 3 H 1.777817 1.091207 0.000000 4 H 1.760909 1.087651 1.770117 0.000000 5 C 2.153476 1.516481 2.157418 2.146282 0.000000 6 H 2.452272 2.150211 3.059072 2.512082 1.093913 7 C 2.886285 2.550758 2.749204 3.476733 1.524438 8 H 3.870570 3.474558 3.729473 4.270692 2.145930 9 H 3.242467 2.768173 2.519210 3.714320 2.138980 10 C 2.923459 3.145528 3.401882 4.165660 2.574656 11 H 2.295728 2.802075 2.996776 3.829993 2.797725 12 C 4.320437 4.511959 4.534560 5.570705 3.910256 13 H 5.053382 5.108460 5.192656 6.117501 4.213710 14 H 4.534771 4.618181 4.378771 5.698714 4.192647 15 H 4.769836 5.170391 5.242702 6.220434 4.721128 16 O 3.371804 2.435771 2.744357 2.660849 1.428712 17 O 3.791586 2.861351 3.353021 2.506400 2.314406 18 H 4.435270 3.605774 4.195274 3.309669 2.762279 19 O 3.414134 3.790939 4.379247 4.626351 3.045325 20 O 2.903399 3.509117 4.303308 4.154401 3.106900 6 7 8 9 10 6 H 0.000000 7 C 2.158198 0.000000 8 H 2.490846 1.091884 0.000000 9 H 3.049296 1.092821 1.756952 0.000000 10 C 2.842374 1.519532 2.136399 2.123839 0.000000 11 H 3.126020 2.171173 3.055193 2.541032 1.088886 12 C 4.249657 2.523136 2.751229 2.706356 1.513392 13 H 4.462208 2.762722 2.541393 3.028353 2.156081 14 H 4.766997 2.781180 3.130623 2.513764 2.140363 15 H 4.932335 3.467795 3.737017 3.715058 2.155215 16 O 2.053881 2.309853 2.475158 2.548935 3.723957 17 O 2.499973 3.594869 3.770130 3.909275 4.862808 18 H 2.651007 3.912554 3.841407 4.373695 5.164527 19 O 2.748881 2.431770 2.643979 3.359669 1.460463 20 O 2.560728 3.098465 3.519711 4.042662 2.299011 11 12 13 14 15 11 H 0.000000 12 C 2.160122 0.000000 13 H 3.065060 1.090061 0.000000 14 H 2.516041 1.089197 1.766420 0.000000 15 H 2.482458 1.088474 1.770812 1.768240 0.000000 16 O 4.089858 4.825926 4.921140 4.961215 5.772981 17 O 5.087886 6.107968 6.232507 6.303420 6.987198 18 H 5.535570 6.366385 6.347061 6.671956 7.241647 19 O 2.044469 2.374933 2.640781 3.332445 2.610997 20 O 2.332909 3.488366 3.914680 4.338504 3.589673 16 17 18 19 20 16 O 0.000000 17 O 1.422191 0.000000 18 H 1.868890 0.962834 0.000000 19 O 4.240474 5.152156 5.244072 0.000000 20 O 4.434685 5.040541 5.171338 1.300784 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 -0.436925 1.145137 1.819203 2 6 0 -1.224359 0.465552 1.495691 3 1 0 -1.247883 -0.399794 2.160036 4 1 0 -2.173793 0.990367 1.573983 5 6 0 -0.991046 0.030872 0.061699 6 1 0 -0.884351 0.910048 -0.580417 7 6 0 0.207385 -0.893700 -0.119520 8 1 0 0.240427 -1.236655 -1.155619 9 1 0 0.061193 -1.777523 0.506373 10 6 0 1.556964 -0.293842 0.237950 11 1 0 1.547520 0.151703 1.231466 12 6 0 2.690568 -1.286218 0.094826 13 1 0 2.731139 -1.683113 -0.919600 14 1 0 2.536610 -2.117583 0.781469 15 1 0 3.645638 -0.817942 0.325770 16 8 0 -2.077083 -0.755403 -0.431772 17 8 0 -3.236127 0.065977 -0.499417 18 1 0 -3.296917 0.232849 -1.445730 19 8 0 1.860374 0.798679 -0.682535 20 8 0 1.432869 1.949061 -0.251377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6688021 0.8705286 0.7794697 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 495.2053888715 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 = 495.1933607463 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000339 -0.000195 -0.000543 Ang= 0.08 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) = -497.865057786 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 -0.000060930 -0.000036026 -0.000031489 2 6 -0.000040559 -0.000023824 0.000000718 3 1 0.000005931 0.000061494 -0.000026268 4 1 0.000071812 -0.000028880 0.000003105 5 6 0.000004756 0.000155490 -0.000012202 6 1 -0.000065773 -0.000123785 0.000052376 7 6 -0.000022017 -0.000038744 0.000025832 8 1 0.000015598 0.000038194 0.000069973 9 1 0.000008841 0.000055946 -0.000036376 10 6 -0.000071499 -0.000060981 -0.000048563 11 1 0.000032485 -0.000013465 -0.000094305 12 6 0.000034578 -0.000029735 0.000019943 13 1 -0.000017887 0.000024582 0.000058408 14 1 0.000022962 0.000059349 -0.000045243 15 1 -0.000058765 -0.000028552 -0.000018963 16 8 0.000119068 -0.000161925 -0.000084664 17 8 -0.000147254 0.000233561 -0.000176287 18 1 0.000103592 -0.000111328 0.000274424 19 8 0.000061101 0.000008078 0.000103903 20 8 0.000003961 0.000020551 -0.000034323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274424 RMS 0.000080377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296577 RMS 0.000059074 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= -2.32D-06 DEPred=-2.25D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 8.4853D-01 7.9178D-02 Trust test= 1.03D+00 RLast= 2.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00340 0.00409 0.00461 0.00541 Eigenvalues --- 0.00615 0.01124 0.03283 0.03986 0.04192 Eigenvalues --- 0.04844 0.05038 0.05497 0.05620 0.05657 Eigenvalues --- 0.05770 0.05786 0.07716 0.07977 0.08771 Eigenvalues --- 0.12599 0.15574 0.15973 0.16000 0.16002 Eigenvalues --- 0.16025 0.16103 0.16375 0.16777 0.17203 Eigenvalues --- 0.19289 0.19832 0.24523 0.25427 0.27799 Eigenvalues --- 0.29179 0.29882 0.31283 0.31360 0.33883 Eigenvalues --- 0.34005 0.34016 0.34098 0.34198 0.34208 Eigenvalues --- 0.34272 0.34386 0.34502 0.35949 0.36583 Eigenvalues --- 0.39236 0.40823 0.55984 0.59808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.56435251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04550 -0.02262 -0.03302 0.01014 Iteration 1 RMS(Cart)= 0.00208414 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 -0.00008 -0.00001 -0.00015 -0.00015 2.05830 R2 2.06208 -0.00007 0.00000 -0.00010 -0.00011 2.06198 R3 2.05536 -0.00008 0.00000 -0.00013 -0.00013 2.05524 R4 2.86573 -0.00006 -0.00003 -0.00011 -0.00014 2.86559 R5 2.06720 -0.00014 -0.00001 -0.00029 -0.00030 2.06690 R6 2.88077 -0.00001 -0.00001 0.00000 -0.00001 2.88076 R7 2.69987 -0.00004 0.00003 0.00008 0.00011 2.69998 R8 2.06336 -0.00008 -0.00001 -0.00016 -0.00017 2.06319 R9 2.06513 -0.00007 0.00000 -0.00010 -0.00010 2.06503 R10 2.87150 -0.00002 0.00000 0.00002 0.00001 2.87151 R11 2.05770 -0.00009 0.00000 -0.00017 -0.00017 2.05752 R12 2.85990 -0.00003 -0.00003 0.00005 0.00002 2.85992 R13 2.75987 -0.00001 0.00000 -0.00012 -0.00012 2.75975 R14 2.05992 -0.00006 -0.00001 -0.00012 -0.00013 2.05979 R15 2.05828 -0.00008 0.00000 -0.00014 -0.00014 2.05814 R16 2.05692 -0.00007 0.00000 -0.00011 -0.00011 2.05681 R17 2.68755 0.00010 0.00004 0.00019 0.00023 2.68778 R18 1.81949 -0.00030 0.00002 -0.00032 -0.00030 1.81919 R19 2.45812 0.00000 0.00007 0.00032 0.00039 2.45851 A1 1.90659 0.00000 0.00002 0.00002 0.00004 1.90663 A2 1.88453 -0.00001 0.00005 0.00003 0.00008 1.88461 A3 1.92671 -0.00001 -0.00003 -0.00019 -0.00022 1.92649 A4 1.89653 -0.00001 0.00000 -0.00003 -0.00003 1.89650 A5 1.93019 0.00002 0.00000 0.00025 0.00025 1.93044 A6 1.91843 0.00001 -0.00004 -0.00008 -0.00012 1.91831 A7 1.91739 0.00000 0.00000 0.00001 0.00002 1.91741 A8 1.99019 0.00002 0.00002 0.00019 0.00021 1.99040 A9 1.94701 -0.00001 -0.00001 -0.00010 -0.00011 1.94690 A10 1.91876 0.00001 0.00003 0.00038 0.00041 1.91917 A11 1.88989 -0.00001 -0.00002 -0.00034 -0.00036 1.88953 A12 1.79543 -0.00001 -0.00002 -0.00018 -0.00020 1.79523 A13 1.90402 -0.00003 0.00002 0.00002 0.00004 1.90406 A14 1.89363 -0.00004 -0.00005 -0.00029 -0.00034 1.89329 A15 2.01621 0.00014 0.00005 0.00069 0.00073 2.01694 A16 1.86867 0.00002 0.00001 -0.00001 0.00000 1.86868 A17 1.89689 -0.00005 0.00000 -0.00015 -0.00015 1.89674 A18 1.87900 -0.00004 -0.00003 -0.00030 -0.00032 1.87867 A19 1.94816 0.00001 -0.00001 0.00002 0.00001 1.94817 A20 1.96510 -0.00003 -0.00003 -0.00011 -0.00014 1.96495 A21 1.90875 0.00009 0.00009 0.00093 0.00102 1.90977 A22 1.94024 0.00001 -0.00002 -0.00019 -0.00020 1.94003 A23 1.84500 -0.00003 0.00005 -0.00024 -0.00018 1.84482 A24 1.84971 -0.00004 -0.00009 -0.00041 -0.00049 1.84921 A25 1.93333 -0.00002 -0.00002 -0.00018 -0.00020 1.93313 A26 1.91241 0.00002 -0.00001 0.00017 0.00016 1.91257 A27 1.93379 0.00000 -0.00001 0.00000 -0.00001 1.93378 A28 1.89022 0.00000 0.00002 0.00005 0.00007 1.89028 A29 1.89804 0.00001 0.00001 -0.00001 0.00000 1.89804 A30 1.89510 -0.00001 0.00001 -0.00002 -0.00001 1.89508 A31 1.89450 -0.00025 0.00005 -0.00068 -0.00063 1.89387 A32 1.77042 -0.00018 0.00003 -0.00084 -0.00081 1.76961 A33 1.96534 0.00009 -0.00007 0.00024 0.00017 1.96551 D1 -0.94561 -0.00001 0.00024 0.00163 0.00186 -0.94374 D2 1.21713 0.00002 0.00029 0.00228 0.00257 1.21970 D3 -3.04150 0.00001 0.00027 0.00210 0.00237 -3.03913 D4 -3.05766 -0.00001 0.00023 0.00156 0.00180 -3.05586 D5 -0.89492 0.00002 0.00029 0.00221 0.00250 -0.89242 D6 1.12964 0.00001 0.00026 0.00204 0.00230 1.13194 D7 1.13144 -0.00002 0.00026 0.00150 0.00175 1.13319 D8 -2.98901 0.00001 0.00031 0.00215 0.00246 -2.98655 D9 -0.96445 0.00000 0.00028 0.00197 0.00226 -0.96219 D10 3.04162 -0.00001 -0.00013 0.00232 0.00219 3.04381 D11 1.01156 0.00000 -0.00012 0.00248 0.00236 1.01392 D12 -1.09927 -0.00001 -0.00008 0.00263 0.00255 -1.09672 D13 -1.07957 0.00001 -0.00009 0.00278 0.00269 -1.07688 D14 -3.10963 0.00002 -0.00008 0.00294 0.00286 -3.10677 D15 1.06273 0.00002 -0.00004 0.00308 0.00305 1.06577 D16 0.93039 0.00000 -0.00011 0.00246 0.00235 0.93274 D17 -1.09967 0.00001 -0.00010 0.00262 0.00252 -1.09715 D18 3.07269 0.00000 -0.00006 0.00276 0.00271 3.07539 D19 1.14673 -0.00001 -0.00001 -0.00024 -0.00025 1.14648 D20 -0.96528 0.00001 0.00000 0.00003 0.00003 -0.96525 D21 -2.99597 0.00000 -0.00001 -0.00017 -0.00018 -2.99616 D22 0.89893 0.00000 -0.00029 -0.00104 -0.00134 0.89759 D23 3.09538 0.00000 -0.00035 -0.00137 -0.00171 3.09367 D24 -1.13643 -0.00002 -0.00041 -0.00134 -0.00175 -1.13818 D25 3.04500 0.00002 -0.00023 -0.00066 -0.00088 3.04411 D26 -1.04174 0.00001 -0.00028 -0.00098 -0.00126 -1.04300 D27 1.00964 0.00000 -0.00035 -0.00095 -0.00130 1.00834 D28 -1.21980 0.00000 -0.00023 -0.00090 -0.00113 -1.22093 D29 0.97665 -0.00001 -0.00028 -0.00122 -0.00151 0.97514 D30 3.02803 -0.00002 -0.00035 -0.00119 -0.00155 3.02648 D31 1.00079 0.00002 0.00002 -0.00041 -0.00039 1.00039 D32 -1.08360 0.00002 0.00001 -0.00046 -0.00045 -1.08405 D33 3.10887 0.00002 0.00001 -0.00054 -0.00053 3.10834 D34 -3.08167 0.00001 -0.00003 -0.00063 -0.00065 -3.08233 D35 1.11713 0.00001 -0.00004 -0.00068 -0.00071 1.11642 D36 -0.97359 0.00001 -0.00004 -0.00076 -0.00080 -0.97438 D37 -1.08520 -0.00004 -0.00002 -0.00122 -0.00124 -1.08645 D38 3.11360 -0.00004 -0.00003 -0.00127 -0.00130 3.11230 D39 1.02288 -0.00005 -0.00003 -0.00135 -0.00138 1.02150 D40 1.57971 0.00001 -0.00039 -0.00488 -0.00527 1.57443 D41 -0.51998 -0.00003 -0.00046 -0.00526 -0.00572 -0.52570 D42 -2.58090 0.00000 -0.00043 -0.00474 -0.00517 -2.58607 D43 1.81981 -0.00001 0.00061 -0.00301 -0.00241 1.81740 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007617 0.001800 NO RMS Displacement 0.002084 0.001200 NO Predicted change in Energy=-7.201019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460755 1.060865 1.871409 2 6 0 -1.243023 0.390966 1.516920 3 1 0 -1.264938 -0.500710 2.145445 4 1 0 -2.195571 0.907174 1.611898 5 6 0 -1.000834 0.016479 0.067579 6 1 0 -0.894161 0.921550 -0.537210 7 6 0 0.201290 -0.896435 -0.145443 8 1 0 0.241979 -1.194338 -1.195022 9 1 0 0.053116 -1.806667 0.440785 10 6 0 1.547324 -0.310298 0.246512 11 1 0 1.530223 0.092812 1.257791 12 6 0 2.683398 -1.294451 0.069958 13 1 0 2.731297 -1.648548 -0.959801 14 1 0 2.526236 -2.153871 0.720251 15 1 0 3.636119 -0.834986 0.326600 16 8 0 -2.081846 -0.752089 -0.463551 17 8 0 -3.242863 0.068568 -0.502783 18 1 0 -3.297596 0.275799 -1.441292 19 8 0 1.856779 0.820382 -0.624440 20 8 0 1.419317 1.950633 -0.151433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089207 0.000000 3 H 1.777730 1.091151 0.000000 4 H 1.760839 1.087584 1.769996 0.000000 5 C 2.153190 1.516405 2.157489 2.146078 0.000000 6 H 2.451264 2.150041 3.058911 2.512476 1.093756 7 C 2.887389 2.550861 2.748561 3.476520 1.524432 8 H 3.870759 3.474630 3.729697 4.270457 2.145886 9 H 3.245533 2.769050 2.519654 3.713897 2.138681 10 C 2.924510 3.145115 3.398679 4.166027 2.575250 11 H 2.297313 2.801239 2.992178 3.830159 2.797978 12 C 4.321855 4.511220 4.530676 5.570374 3.910513 13 H 5.054291 5.107738 5.189410 6.117138 4.213861 14 H 4.536717 4.617162 4.374599 5.697410 4.192448 15 H 4.771274 5.169705 5.238349 6.220589 4.721591 16 O 3.371465 2.435664 2.745430 2.659619 1.428770 17 O 3.789665 2.860506 3.354008 2.504386 2.314027 18 H 4.431477 3.603547 4.195157 3.306820 2.760264 19 O 3.414390 3.791912 4.377518 4.629285 3.048131 20 O 2.901421 3.507708 4.299995 4.155184 3.105808 6 7 8 9 10 6 H 0.000000 7 C 2.158371 0.000000 8 H 2.490084 1.091796 0.000000 9 H 3.049095 1.092767 1.756838 0.000000 10 C 2.844736 1.519537 2.136228 2.123563 0.000000 11 H 3.128334 2.171115 3.054933 2.541134 1.088795 12 C 4.251852 2.523029 2.751494 2.705228 1.513404 13 H 4.464072 2.762207 2.541326 3.026432 2.155898 14 H 4.768495 2.781356 3.131581 2.512961 2.140434 15 H 4.935081 3.467658 3.736931 3.714177 2.155174 16 O 2.053555 2.309705 2.476045 2.547160 3.724278 17 O 2.499032 3.594595 3.770710 3.907724 4.863216 18 H 2.647803 3.910954 3.840644 4.371058 5.163859 19 O 2.754182 2.432601 2.644285 3.359954 1.460397 20 O 2.561253 3.096679 3.516539 4.041599 2.299251 11 12 13 14 15 11 H 0.000000 12 C 2.159920 0.000000 13 H 3.064739 1.089993 0.000000 14 H 2.515665 1.089120 1.766346 0.000000 15 H 2.482483 1.088417 1.770710 1.768124 0.000000 16 O 4.089489 4.825592 4.921001 4.959919 5.772897 17 O 5.087490 6.107898 6.232811 6.302186 6.987466 18 H 5.534110 6.365678 6.346849 6.670276 7.241249 19 O 2.044209 2.374449 2.640618 3.332049 2.609746 20 O 2.334461 3.489625 3.915208 4.339591 3.591991 16 17 18 19 20 16 O 0.000000 17 O 1.422314 0.000000 18 H 1.868309 0.962673 0.000000 19 O 4.243974 5.156197 5.247037 0.000000 20 O 4.433989 5.039993 5.168953 1.300990 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 -0.438309 1.148307 1.816579 2 6 0 -1.224148 0.466196 1.494783 3 1 0 -1.244246 -0.398610 2.159853 4 1 0 -2.174980 0.988210 1.573890 5 6 0 -0.991460 0.031377 0.060812 6 1 0 -0.886434 0.910343 -0.581598 7 6 0 0.207369 -0.892501 -0.121259 8 1 0 0.241123 -1.233746 -1.157807 9 1 0 0.060721 -1.777292 0.503064 10 6 0 1.557004 -0.293897 0.238121 11 1 0 1.546840 0.150819 1.231901 12 6 0 2.689848 -1.287279 0.095829 13 1 0 2.730806 -1.683865 -0.918630 14 1 0 2.534705 -2.118626 0.782107 15 1 0 3.645090 -0.819890 0.327582 16 8 0 -2.077310 -0.755913 -0.431619 17 8 0 -3.236745 0.065232 -0.497998 18 1 0 -3.296645 0.233521 -1.443953 19 8 0 1.863707 0.798961 -0.680767 20 8 0 1.431555 1.948903 -0.252454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6697067 0.8704271 0.7792464 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 495.2004619487 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 = 495.1884325559 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000030 0.000019 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) = -497.865058501 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.000023663 -0.000013315 0.000002705 2 6 -0.000009352 -0.000019542 -0.000006139 3 1 0.000006024 0.000024075 -0.000012358 4 1 0.000043054 -0.000001579 0.000009957 5 6 0.000006999 0.000029433 0.000009882 6 1 -0.000001630 -0.000038684 0.000012464 7 6 0.000020258 0.000035909 0.000014406 8 1 0.000008267 0.000010118 0.000015062 9 1 0.000001698 0.000026824 -0.000016859 10 6 -0.000031125 -0.000033174 0.000011940 11 1 0.000004530 -0.000004117 -0.000012920 12 6 0.000007736 -0.000000116 0.000001621 13 1 -0.000001717 -0.000002002 0.000017155 14 1 0.000006139 0.000028165 -0.000019731 15 1 -0.000027808 -0.000011407 -0.000009984 16 8 0.000075076 -0.000075625 0.000001901 17 8 -0.000076009 0.000097720 -0.000146435 18 1 -0.000005204 -0.000034743 0.000127724 19 8 -0.000065411 0.000164227 0.000072250 20 8 0.000062140 -0.000182166 -0.000072642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182166 RMS 0.000051547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205490 RMS 0.000030613 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= -7.15D-07 DEPred=-7.20D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.51D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00344 0.00409 0.00462 0.00543 Eigenvalues --- 0.00618 0.01166 0.03282 0.03971 0.04238 Eigenvalues --- 0.04851 0.05041 0.05536 0.05639 0.05670 Eigenvalues --- 0.05766 0.05779 0.07842 0.07960 0.08773 Eigenvalues --- 0.12606 0.15686 0.15967 0.16000 0.16003 Eigenvalues --- 0.16046 0.16248 0.16477 0.16721 0.17375 Eigenvalues --- 0.19309 0.19874 0.24302 0.25057 0.27305 Eigenvalues --- 0.29171 0.30060 0.31377 0.32862 0.33892 Eigenvalues --- 0.33979 0.34014 0.34086 0.34185 0.34210 Eigenvalues --- 0.34283 0.34379 0.34473 0.35201 0.36925 Eigenvalues --- 0.38993 0.40943 0.52902 0.63865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.37203170D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98445 0.06257 -0.09380 0.01657 0.03021 Iteration 1 RMS(Cart)= 0.00079066 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05830 -0.00002 -0.00006 -0.00002 -0.00008 2.05822 R2 2.06198 -0.00003 -0.00007 -0.00001 -0.00008 2.06189 R3 2.05524 -0.00004 -0.00007 -0.00004 -0.00011 2.05512 R4 2.86559 -0.00001 -0.00012 0.00008 -0.00005 2.86554 R5 2.06690 -0.00004 -0.00010 -0.00005 -0.00015 2.06675 R6 2.88076 -0.00003 -0.00002 -0.00009 -0.00010 2.88066 R7 2.69998 0.00002 -0.00001 0.00007 0.00006 2.70005 R8 2.06319 -0.00002 -0.00008 0.00001 -0.00006 2.06313 R9 2.06503 -0.00003 -0.00006 -0.00003 -0.00010 2.06493 R10 2.87151 -0.00006 -0.00008 -0.00010 -0.00018 2.87133 R11 2.05752 -0.00001 -0.00010 0.00005 -0.00005 2.05747 R12 2.85992 -0.00002 -0.00009 0.00004 -0.00005 2.85987 R13 2.75975 -0.00001 0.00005 -0.00008 -0.00004 2.75971 R14 2.05979 -0.00002 -0.00007 0.00001 -0.00006 2.05973 R15 2.05814 -0.00003 -0.00006 -0.00006 -0.00011 2.05803 R16 2.05681 -0.00003 -0.00006 -0.00004 -0.00010 2.05671 R17 2.68778 0.00010 0.00020 0.00012 0.00033 2.68811 R18 1.81919 -0.00013 -0.00014 -0.00014 -0.00027 1.81891 R19 2.45851 -0.00021 0.00000 -0.00025 -0.00025 2.45826 A1 1.90663 -0.00001 0.00000 -0.00008 -0.00008 1.90655 A2 1.88461 -0.00002 -0.00002 -0.00012 -0.00015 1.88446 A3 1.92649 0.00001 -0.00001 0.00002 0.00001 1.92650 A4 1.89650 0.00000 0.00003 0.00000 0.00003 1.89653 A5 1.93044 0.00000 -0.00004 0.00010 0.00005 1.93050 A6 1.91831 0.00002 0.00004 0.00008 0.00012 1.91843 A7 1.91741 0.00001 0.00001 0.00013 0.00015 1.91756 A8 1.99040 -0.00001 -0.00001 -0.00004 -0.00005 1.99034 A9 1.94690 0.00001 -0.00002 0.00011 0.00008 1.94699 A10 1.91917 0.00000 0.00002 -0.00007 -0.00005 1.91912 A11 1.88953 -0.00001 -0.00013 0.00009 -0.00005 1.88948 A12 1.79523 0.00000 0.00013 -0.00023 -0.00010 1.79513 A13 1.90406 0.00000 -0.00002 0.00002 0.00000 1.90406 A14 1.89329 -0.00001 0.00003 -0.00009 -0.00006 1.89323 A15 2.01694 0.00003 -0.00002 0.00022 0.00020 2.01714 A16 1.86868 0.00001 0.00003 -0.00002 0.00001 1.86869 A17 1.89674 -0.00002 -0.00006 -0.00007 -0.00013 1.89661 A18 1.87867 0.00000 0.00004 -0.00007 -0.00003 1.87864 A19 1.94817 0.00001 0.00003 0.00008 0.00011 1.94828 A20 1.96495 0.00000 0.00006 -0.00007 -0.00001 1.96494 A21 1.90977 -0.00001 -0.00003 0.00004 0.00001 1.90978 A22 1.94003 0.00000 -0.00002 0.00004 0.00002 1.94006 A23 1.84482 0.00000 -0.00014 0.00013 -0.00002 1.84480 A24 1.84921 0.00000 0.00009 -0.00021 -0.00013 1.84909 A25 1.93313 0.00001 -0.00006 0.00009 0.00003 1.93315 A26 1.91257 0.00000 0.00003 -0.00002 0.00000 1.91258 A27 1.93378 0.00000 -0.00001 -0.00001 -0.00002 1.93376 A28 1.89028 0.00000 0.00001 -0.00003 -0.00002 1.89027 A29 1.89804 0.00000 0.00003 -0.00001 0.00001 1.89805 A30 1.89508 0.00000 0.00001 -0.00002 -0.00001 1.89508 A31 1.89387 0.00001 0.00002 -0.00017 -0.00014 1.89373 A32 1.76961 0.00001 -0.00004 -0.00009 -0.00013 1.76948 A33 1.96551 -0.00001 0.00006 -0.00011 -0.00005 1.96545 D1 -0.94374 0.00000 -0.00033 0.00020 -0.00013 -0.94388 D2 1.21970 0.00000 -0.00030 0.00018 -0.00012 1.21958 D3 -3.03913 -0.00001 -0.00016 -0.00007 -0.00023 -3.03935 D4 -3.05586 0.00001 -0.00030 0.00022 -0.00008 -3.05594 D5 -0.89242 0.00000 -0.00027 0.00020 -0.00007 -0.89249 D6 1.13194 0.00000 -0.00013 -0.00005 -0.00017 1.13176 D7 1.13319 0.00000 -0.00034 0.00011 -0.00023 1.13296 D8 -2.98655 -0.00001 -0.00031 0.00009 -0.00022 -2.98677 D9 -0.96219 -0.00001 -0.00017 -0.00016 -0.00033 -0.96252 D10 3.04381 0.00000 -0.00017 0.00063 0.00047 3.04428 D11 1.01392 0.00000 -0.00021 0.00070 0.00048 1.01440 D12 -1.09672 0.00000 -0.00027 0.00071 0.00044 -1.09628 D13 -1.07688 0.00001 -0.00014 0.00072 0.00058 -1.07629 D14 -3.10677 0.00001 -0.00018 0.00078 0.00060 -3.10617 D15 1.06577 0.00000 -0.00024 0.00080 0.00056 1.06633 D16 0.93274 0.00000 -0.00022 0.00068 0.00046 0.93320 D17 -1.09715 0.00000 -0.00026 0.00074 0.00048 -1.09667 D18 3.07539 -0.00001 -0.00032 0.00075 0.00043 3.07582 D19 1.14648 0.00002 0.00001 0.00121 0.00122 1.14770 D20 -0.96525 0.00000 0.00010 0.00092 0.00101 -0.96423 D21 -2.99616 0.00001 0.00007 0.00107 0.00114 -2.99502 D22 0.89759 0.00000 -0.00013 -0.00019 -0.00032 0.89727 D23 3.09367 0.00000 -0.00008 -0.00013 -0.00021 3.09345 D24 -1.13818 0.00000 0.00004 -0.00042 -0.00037 -1.13855 D25 3.04411 0.00000 -0.00022 -0.00006 -0.00028 3.04383 D26 -1.04300 0.00000 -0.00017 0.00000 -0.00017 -1.04317 D27 1.00834 0.00000 -0.00004 -0.00029 -0.00033 1.00801 D28 -1.22093 0.00000 -0.00019 -0.00016 -0.00035 -1.22128 D29 0.97514 0.00000 -0.00014 -0.00010 -0.00024 0.97490 D30 3.02648 0.00000 -0.00002 -0.00039 -0.00040 3.02608 D31 1.00039 -0.00001 -0.00001 -0.00068 -0.00069 0.99971 D32 -1.08405 -0.00001 0.00000 -0.00068 -0.00068 -1.08473 D33 3.10834 -0.00001 -0.00002 -0.00064 -0.00067 3.10767 D34 -3.08233 0.00000 0.00006 -0.00059 -0.00053 -3.08286 D35 1.11642 0.00000 0.00007 -0.00060 -0.00053 1.11589 D36 -0.97438 0.00000 0.00005 -0.00056 -0.00051 -0.97489 D37 -1.08645 0.00000 -0.00007 -0.00054 -0.00061 -1.08705 D38 3.11230 0.00000 -0.00006 -0.00055 -0.00061 3.11169 D39 1.02150 0.00000 -0.00008 -0.00051 -0.00059 1.02091 D40 1.57443 0.00000 0.00054 -0.00161 -0.00106 1.57337 D41 -0.52570 0.00000 0.00061 -0.00180 -0.00119 -0.52689 D42 -2.58607 0.00000 0.00065 -0.00180 -0.00115 -2.58722 D43 1.81740 0.00002 0.00210 0.00138 0.00348 1.82088 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004934 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-1.704959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460367 1.060806 1.871722 2 6 0 -1.242702 0.391047 1.517250 3 1 0 -1.264505 -0.500677 2.145633 4 1 0 -2.195085 0.907360 1.612614 5 6 0 -1.000806 0.016839 0.067814 6 1 0 -0.894316 0.921869 -0.536927 7 6 0 0.201299 -0.895932 -0.145541 8 1 0 0.242102 -1.193287 -1.195236 9 1 0 0.053005 -1.806406 0.440183 10 6 0 1.547347 -0.310275 0.246716 11 1 0 1.530323 0.092630 1.258047 12 6 0 2.683172 -1.294634 0.069954 13 1 0 2.730673 -1.648940 -0.959722 14 1 0 2.526104 -2.153862 0.720423 15 1 0 3.636005 -0.835292 0.326187 16 8 0 -2.081789 -0.751844 -0.463298 17 8 0 -3.242604 0.069344 -0.503616 18 1 0 -3.298589 0.273188 -1.442644 19 8 0 1.857265 0.820467 -0.623961 20 8 0 1.418957 1.950434 -0.151426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089163 0.000000 3 H 1.777609 1.091106 0.000000 4 H 1.760662 1.087523 1.769932 0.000000 5 C 2.153143 1.516381 2.157474 2.146099 0.000000 6 H 2.451368 2.150067 3.058890 2.512516 1.093678 7 C 2.887208 2.550750 2.748506 3.476439 1.524377 8 H 3.870481 3.474527 3.729742 4.270436 2.145814 9 H 3.245575 2.769067 2.519786 3.713897 2.138550 10 C 2.924281 3.144914 3.398331 4.165827 2.575285 11 H 2.297130 2.801055 2.991803 3.829904 2.798037 12 C 4.321609 4.510951 4.530228 5.570096 3.910455 13 H 5.053961 5.107313 5.188755 6.116753 4.213618 14 H 4.536362 4.616860 4.374124 5.697079 4.192485 15 H 4.771177 5.169557 5.238067 6.220397 4.721535 16 O 3.371503 2.435742 2.745462 2.659926 1.428804 17 O 3.790260 2.861293 3.355044 2.505593 2.314076 18 H 4.434058 3.605764 4.196677 3.309758 2.761704 19 O 3.414324 3.791963 4.377387 4.629401 3.048432 20 O 2.901107 3.507221 4.299465 4.154653 3.105175 6 7 8 9 10 6 H 0.000000 7 C 2.158229 0.000000 8 H 2.489719 1.091762 0.000000 9 H 3.048876 1.092715 1.756777 0.000000 10 C 2.844995 1.519443 2.136025 2.123417 0.000000 11 H 3.128649 2.171087 3.054782 2.541203 1.088767 12 C 4.252013 2.522914 2.751327 2.704951 1.513376 13 H 4.464119 2.761819 2.540880 3.025630 2.155870 14 H 4.768682 2.781547 3.131951 2.513062 2.140369 15 H 4.935220 3.467479 3.736505 3.714020 2.155099 16 O 2.053492 2.309594 2.476101 2.546708 3.724210 17 O 2.498472 3.594501 3.770378 3.907714 4.863203 18 H 2.649838 3.911334 3.840346 4.370690 5.165024 19 O 2.754824 2.432516 2.643920 3.359794 1.460378 20 O 2.560818 3.095888 3.515325 4.040999 2.299088 11 12 13 14 15 11 H 0.000000 12 C 2.159891 0.000000 13 H 3.064703 1.089963 0.000000 14 H 2.515422 1.089062 1.766263 0.000000 15 H 2.482599 1.088366 1.770652 1.768030 0.000000 16 O 4.089441 4.825333 4.920468 4.959791 5.772644 17 O 5.087714 6.107720 6.232220 6.302294 6.987288 18 H 5.535768 6.366121 6.346636 6.670569 7.241967 19 O 2.044160 2.374298 2.640747 3.331869 2.609260 20 O 2.334620 3.489658 3.915282 4.339487 3.592170 16 17 18 19 20 16 O 0.000000 17 O 1.422486 0.000000 18 H 1.868264 0.962528 0.000000 19 O 4.244305 5.156291 5.249056 0.000000 20 O 4.433373 5.039116 5.170652 1.300857 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 -0.437872 1.148305 1.816768 2 6 0 -1.223747 0.466213 1.495164 3 1 0 -1.243566 -0.398563 2.160207 4 1 0 -2.174455 0.988262 1.574699 5 6 0 -0.991479 0.031510 0.061116 6 1 0 -0.886803 0.910367 -0.581367 7 6 0 0.207402 -0.892138 -0.121319 8 1 0 0.241179 -1.232969 -1.157967 9 1 0 0.060794 -1.777128 0.502641 10 6 0 1.557033 -0.293818 0.238144 11 1 0 1.547019 0.150821 1.231929 12 6 0 2.689711 -1.287317 0.095644 13 1 0 2.730190 -1.684232 -0.918673 14 1 0 2.534831 -2.118394 0.782215 15 1 0 3.645042 -0.819942 0.326821 16 8 0 -2.077279 -0.756068 -0.431062 17 8 0 -3.236610 0.065436 -0.498515 18 1 0 -3.297902 0.230196 -1.444854 19 8 0 1.863979 0.799026 -0.680649 20 8 0 1.430912 1.948678 -0.252887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6696436 0.8704644 0.7793239 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 495.2105716190 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 = 495.1985428881 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000027 -0.000016 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) = -497.865058692 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000001464 0.000003937 0.000005736 2 6 -0.000008084 -0.000014861 -0.000019727 3 1 0.000000198 -0.000002865 -0.000001359 4 1 -0.000005087 0.000009966 0.000003707 5 6 -0.000005831 -0.000000916 -0.000014185 6 1 -0.000007954 -0.000002718 0.000003250 7 6 0.000017851 0.000015846 0.000009463 8 1 0.000001456 -0.000001176 -0.000005123 9 1 -0.000001537 -0.000007248 -0.000000360 10 6 0.000003487 -0.000022999 -0.000002002 11 1 0.000003522 -0.000000556 0.000007079 12 6 -0.000005132 0.000001676 -0.000000396 13 1 0.000000068 -0.000004478 -0.000002220 14 1 0.000000463 -0.000003075 0.000003139 15 1 0.000002113 0.000001803 -0.000001392 16 8 0.000022077 -0.000010110 0.000010679 17 8 -0.000018959 0.000022135 0.000009760 18 1 0.000005118 -0.000003101 0.000001295 19 8 -0.000032117 0.000080129 0.000026643 20 8 0.000026883 -0.000061389 -0.000033988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080129 RMS 0.000017379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074682 RMS 0.000010437 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= -1.91D-07 DEPred=-1.70D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.21D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00344 0.00398 0.00443 0.00545 Eigenvalues --- 0.00615 0.01208 0.03277 0.03954 0.04258 Eigenvalues --- 0.04853 0.05048 0.05561 0.05633 0.05698 Eigenvalues --- 0.05757 0.05789 0.07948 0.08034 0.08774 Eigenvalues --- 0.12581 0.15651 0.15967 0.15999 0.16011 Eigenvalues --- 0.16087 0.16157 0.16669 0.17226 0.17315 Eigenvalues --- 0.19334 0.19799 0.24104 0.24871 0.26818 Eigenvalues --- 0.29236 0.30361 0.31362 0.32869 0.33883 Eigenvalues --- 0.33937 0.34017 0.34084 0.34197 0.34246 Eigenvalues --- 0.34277 0.34366 0.34599 0.36507 0.37645 Eigenvalues --- 0.39670 0.41755 0.51858 0.60343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.82489733D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06189 -0.03081 -0.06543 0.01846 0.01590 Iteration 1 RMS(Cart)= 0.00024701 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 0.00001 -0.00002 0.00002 0.00001 2.05823 R2 2.06189 0.00000 -0.00002 0.00001 -0.00001 2.06188 R3 2.05512 0.00001 -0.00002 0.00004 0.00001 2.05514 R4 2.86554 -0.00001 -0.00001 -0.00005 -0.00005 2.86549 R5 2.06675 0.00000 -0.00003 0.00000 -0.00003 2.06672 R6 2.88066 0.00001 -0.00001 0.00004 0.00004 2.88069 R7 2.70005 -0.00002 -0.00002 -0.00002 -0.00004 2.70001 R8 2.06313 0.00001 -0.00002 0.00002 0.00001 2.06314 R9 2.06493 0.00001 -0.00002 0.00003 0.00001 2.06494 R10 2.87133 0.00000 -0.00002 -0.00002 -0.00004 2.87129 R11 2.05747 0.00001 -0.00002 0.00003 0.00001 2.05748 R12 2.85987 0.00000 -0.00001 0.00000 -0.00001 2.85986 R13 2.75971 0.00002 0.00001 0.00005 0.00006 2.75977 R14 2.05973 0.00000 -0.00001 0.00001 0.00000 2.05973 R15 2.05803 0.00000 -0.00002 0.00002 0.00000 2.05803 R16 2.05671 0.00000 -0.00002 0.00002 0.00000 2.05671 R17 2.68811 0.00002 0.00004 0.00009 0.00012 2.68823 R18 1.81891 0.00000 -0.00006 0.00002 -0.00004 1.81888 R19 2.45826 -0.00007 -0.00005 -0.00009 -0.00015 2.45811 A1 1.90655 0.00000 -0.00001 0.00000 -0.00001 1.90654 A2 1.88446 -0.00001 -0.00004 -0.00002 -0.00006 1.88440 A3 1.92650 0.00001 0.00001 0.00003 0.00004 1.92654 A4 1.89653 0.00000 0.00001 0.00001 0.00002 1.89655 A5 1.93050 -0.00001 0.00000 -0.00003 -0.00003 1.93047 A6 1.91843 0.00000 0.00003 0.00001 0.00004 1.91848 A7 1.91756 0.00000 0.00002 0.00000 0.00001 1.91757 A8 1.99034 0.00000 0.00000 0.00003 0.00002 1.99037 A9 1.94699 -0.00002 0.00000 -0.00015 -0.00016 1.94683 A10 1.91912 0.00000 0.00000 0.00007 0.00006 1.91918 A11 1.88948 0.00000 -0.00002 0.00000 -0.00003 1.88946 A12 1.79513 0.00001 0.00001 0.00007 0.00008 1.79521 A13 1.90406 0.00000 -0.00001 -0.00001 -0.00002 1.90404 A14 1.89323 0.00000 0.00002 -0.00001 0.00001 1.89324 A15 2.01714 0.00001 0.00001 0.00006 0.00008 2.01722 A16 1.86869 0.00000 0.00000 -0.00003 -0.00003 1.86866 A17 1.89661 -0.00001 -0.00003 -0.00004 -0.00006 1.89655 A18 1.87864 0.00000 0.00001 0.00001 0.00002 1.87866 A19 1.94828 0.00000 0.00002 0.00003 0.00005 1.94833 A20 1.96494 0.00000 0.00001 -0.00002 -0.00001 1.96493 A21 1.90978 -0.00001 -0.00002 -0.00004 -0.00007 1.90971 A22 1.94006 0.00000 0.00000 -0.00002 -0.00002 1.94003 A23 1.84480 0.00000 -0.00005 0.00006 0.00001 1.84481 A24 1.84909 0.00001 0.00003 0.00000 0.00004 1.84912 A25 1.93315 0.00000 0.00000 0.00003 0.00003 1.93318 A26 1.91258 0.00000 0.00001 -0.00001 0.00000 1.91257 A27 1.93376 0.00000 0.00000 -0.00002 -0.00001 1.93375 A28 1.89027 0.00000 -0.00001 0.00000 -0.00001 1.89025 A29 1.89805 0.00000 0.00000 0.00000 0.00001 1.89806 A30 1.89508 0.00000 0.00000 0.00000 0.00000 1.89507 A31 1.89373 -0.00003 -0.00007 -0.00005 -0.00012 1.89361 A32 1.76948 -0.00001 -0.00007 -0.00002 -0.00009 1.76938 A33 1.96545 0.00002 0.00005 0.00001 0.00006 1.96552 D1 -0.94388 -0.00001 -0.00017 -0.00024 -0.00041 -0.94429 D2 1.21958 0.00000 -0.00016 -0.00013 -0.00030 1.21928 D3 -3.03935 0.00000 -0.00015 -0.00013 -0.00029 -3.03964 D4 -3.05594 -0.00001 -0.00017 -0.00023 -0.00040 -3.05634 D5 -0.89249 0.00000 -0.00016 -0.00013 -0.00029 -0.89278 D6 1.13176 0.00000 -0.00015 -0.00013 -0.00028 1.13149 D7 1.13296 -0.00001 -0.00020 -0.00024 -0.00043 1.13252 D8 -2.98677 0.00000 -0.00019 -0.00013 -0.00032 -2.98710 D9 -0.96252 0.00000 -0.00018 -0.00013 -0.00031 -0.96283 D10 3.04428 -0.00001 0.00006 -0.00012 -0.00006 3.04422 D11 1.01440 0.00000 0.00006 -0.00008 -0.00001 1.01439 D12 -1.09628 -0.00001 0.00003 -0.00013 -0.00010 -1.09638 D13 -1.07629 0.00000 0.00008 -0.00005 0.00003 -1.07626 D14 -3.10617 0.00000 0.00008 -0.00001 0.00007 -3.10610 D15 1.06633 0.00000 0.00005 -0.00006 -0.00001 1.06631 D16 0.93320 0.00001 0.00006 0.00001 0.00007 0.93327 D17 -1.09667 0.00001 0.00006 0.00005 0.00011 -1.09657 D18 3.07582 0.00001 0.00003 0.00000 0.00002 3.07585 D19 1.14770 -0.00001 0.00009 -0.00020 -0.00011 1.14758 D20 -0.96423 0.00000 0.00008 -0.00010 -0.00002 -0.96425 D21 -2.99502 0.00000 0.00009 -0.00021 -0.00012 -2.99514 D22 0.89727 0.00000 0.00005 -0.00015 -0.00010 0.89717 D23 3.09345 0.00000 0.00008 -0.00018 -0.00010 3.09335 D24 -1.13855 0.00000 0.00011 -0.00021 -0.00010 -1.13865 D25 3.04383 0.00000 0.00002 -0.00015 -0.00013 3.04371 D26 -1.04317 0.00000 0.00005 -0.00018 -0.00012 -1.04329 D27 1.00801 0.00000 0.00008 -0.00021 -0.00013 1.00789 D28 -1.22128 0.00000 0.00001 -0.00019 -0.00018 -1.22146 D29 0.97490 0.00000 0.00004 -0.00022 -0.00018 0.97472 D30 3.02608 0.00000 0.00007 -0.00025 -0.00018 3.02590 D31 0.99971 0.00000 -0.00006 -0.00032 -0.00038 0.99933 D32 -1.08473 0.00000 -0.00006 -0.00033 -0.00038 -1.08511 D33 3.10767 0.00000 -0.00006 -0.00031 -0.00036 3.10731 D34 -3.08286 0.00000 -0.00002 -0.00031 -0.00034 -3.08319 D35 1.11589 0.00000 -0.00002 -0.00032 -0.00034 1.11555 D36 -0.97489 0.00000 -0.00002 -0.00030 -0.00032 -0.97521 D37 -1.08705 0.00000 -0.00006 -0.00026 -0.00032 -1.08737 D38 3.11169 0.00000 -0.00006 -0.00027 -0.00032 3.11137 D39 1.02091 0.00000 -0.00006 -0.00025 -0.00030 1.02061 D40 1.57337 0.00000 0.00027 -0.00047 -0.00020 1.57317 D41 -0.52689 0.00000 0.00028 -0.00051 -0.00023 -0.52711 D42 -2.58722 0.00000 0.00029 -0.00051 -0.00022 -2.58744 D43 1.82088 0.00000 0.00007 0.00041 0.00048 1.82136 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-2.250061D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5244 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4288 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0927 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5194 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0888 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4604 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4225 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3009 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 109.2373 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.9718 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3805 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6633 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6093 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9182 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8679 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.0382 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.5543 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9576 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.2594 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.8531 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0945 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.474 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.5735 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0679 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6679 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.6381 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6281 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.5827 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.4222 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1571 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6992 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9449 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7616 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5827 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7964 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3042 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7504 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5799 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5028 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3835 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6122 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.0801 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 69.8768 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.1421 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.0926 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -51.1357 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 64.8453 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.9137 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -171.1295 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -55.1484 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 174.4244 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 58.1211 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.8124 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -61.6671 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.9704 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 61.0961 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 53.4685 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -62.8348 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 176.2317 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.7581 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.2464 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.602 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 51.4099 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 177.2418 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -65.2341 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 174.3988 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -59.7692 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 57.7549 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -69.9743 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 55.8576 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 173.3817 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.2791 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -62.1505 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.0566 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.6346 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 63.9357 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.8571 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.2836 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.2867 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.4939 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 90.1475 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -30.1884 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -148.2368 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 104.3288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460367 1.060806 1.871722 2 6 0 -1.242702 0.391047 1.517250 3 1 0 -1.264505 -0.500677 2.145633 4 1 0 -2.195085 0.907360 1.612614 5 6 0 -1.000806 0.016839 0.067814 6 1 0 -0.894316 0.921869 -0.536927 7 6 0 0.201299 -0.895932 -0.145541 8 1 0 0.242102 -1.193287 -1.195236 9 1 0 0.053005 -1.806406 0.440183 10 6 0 1.547347 -0.310275 0.246716 11 1 0 1.530323 0.092630 1.258047 12 6 0 2.683172 -1.294634 0.069954 13 1 0 2.730673 -1.648940 -0.959722 14 1 0 2.526104 -2.153862 0.720423 15 1 0 3.636005 -0.835292 0.326187 16 8 0 -2.081789 -0.751844 -0.463298 17 8 0 -3.242604 0.069344 -0.503616 18 1 0 -3.298589 0.273188 -1.442644 19 8 0 1.857265 0.820467 -0.623961 20 8 0 1.418957 1.950434 -0.151426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089163 0.000000 3 H 1.777609 1.091106 0.000000 4 H 1.760662 1.087523 1.769932 0.000000 5 C 2.153143 1.516381 2.157474 2.146099 0.000000 6 H 2.451368 2.150067 3.058890 2.512516 1.093678 7 C 2.887208 2.550750 2.748506 3.476439 1.524377 8 H 3.870481 3.474527 3.729742 4.270436 2.145814 9 H 3.245575 2.769067 2.519786 3.713897 2.138550 10 C 2.924281 3.144914 3.398331 4.165827 2.575285 11 H 2.297130 2.801055 2.991803 3.829904 2.798037 12 C 4.321609 4.510951 4.530228 5.570096 3.910455 13 H 5.053961 5.107313 5.188755 6.116753 4.213618 14 H 4.536362 4.616860 4.374124 5.697079 4.192485 15 H 4.771177 5.169557 5.238067 6.220397 4.721535 16 O 3.371503 2.435742 2.745462 2.659926 1.428804 17 O 3.790260 2.861293 3.355044 2.505593 2.314076 18 H 4.434058 3.605764 4.196677 3.309758 2.761704 19 O 3.414324 3.791963 4.377387 4.629401 3.048432 20 O 2.901107 3.507221 4.299465 4.154653 3.105175 6 7 8 9 10 6 H 0.000000 7 C 2.158229 0.000000 8 H 2.489719 1.091762 0.000000 9 H 3.048876 1.092715 1.756777 0.000000 10 C 2.844995 1.519443 2.136025 2.123417 0.000000 11 H 3.128649 2.171087 3.054782 2.541203 1.088767 12 C 4.252013 2.522914 2.751327 2.704951 1.513376 13 H 4.464119 2.761819 2.540880 3.025630 2.155870 14 H 4.768682 2.781547 3.131951 2.513062 2.140369 15 H 4.935220 3.467479 3.736505 3.714020 2.155099 16 O 2.053492 2.309594 2.476101 2.546708 3.724210 17 O 2.498472 3.594501 3.770378 3.907714 4.863203 18 H 2.649838 3.911334 3.840346 4.370690 5.165024 19 O 2.754824 2.432516 2.643920 3.359794 1.460378 20 O 2.560818 3.095888 3.515325 4.040999 2.299088 11 12 13 14 15 11 H 0.000000 12 C 2.159891 0.000000 13 H 3.064703 1.089963 0.000000 14 H 2.515422 1.089062 1.766263 0.000000 15 H 2.482599 1.088366 1.770652 1.768030 0.000000 16 O 4.089441 4.825333 4.920468 4.959791 5.772644 17 O 5.087714 6.107720 6.232220 6.302294 6.987288 18 H 5.535768 6.366121 6.346636 6.670569 7.241967 19 O 2.044160 2.374298 2.640747 3.331869 2.609260 20 O 2.334620 3.489658 3.915282 4.339487 3.592170 16 17 18 19 20 16 O 0.000000 17 O 1.422486 0.000000 18 H 1.868264 0.962528 0.000000 19 O 4.244305 5.156291 5.249056 0.000000 20 O 4.433373 5.039116 5.170652 1.300857 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 -0.437872 1.148305 1.816768 2 6 0 -1.223747 0.466213 1.495164 3 1 0 -1.243566 -0.398563 2.160207 4 1 0 -2.174455 0.988262 1.574699 5 6 0 -0.991479 0.031510 0.061116 6 1 0 -0.886803 0.910367 -0.581367 7 6 0 0.207402 -0.892138 -0.121319 8 1 0 0.241179 -1.232969 -1.157967 9 1 0 0.060794 -1.777128 0.502641 10 6 0 1.557033 -0.293818 0.238144 11 1 0 1.547019 0.150821 1.231929 12 6 0 2.689711 -1.287317 0.095644 13 1 0 2.730190 -1.684232 -0.918673 14 1 0 2.534831 -2.118394 0.782215 15 1 0 3.645042 -0.819942 0.326821 16 8 0 -2.077279 -0.756068 -0.431062 17 8 0 -3.236610 0.065436 -0.498515 18 1 0 -3.297902 0.230196 -1.444854 19 8 0 1.863979 0.799026 -0.680649 20 8 0 1.430912 1.948678 -0.252887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6696436 0.8704644 0.7793239 ********************************************************************** 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 -- -19.37656 -19.32551 -19.31381 -19.31153 -10.36548 Alpha occ. eigenvalues -- -10.34669 -10.30419 -10.29822 -10.27434 -1.31147 Alpha occ. eigenvalues -- -1.23846 -1.02471 -0.99877 -0.89147 -0.85005 Alpha occ. eigenvalues -- -0.80424 -0.72732 -0.68973 -0.63670 -0.62500 Alpha occ. eigenvalues -- -0.60303 -0.58171 -0.57921 -0.56120 -0.52772 Alpha occ. eigenvalues -- -0.51347 -0.50155 -0.49351 -0.48361 -0.47565 Alpha occ. eigenvalues -- -0.45631 -0.44274 -0.42326 -0.38883 -0.37145 Alpha occ. eigenvalues -- -0.36914 -0.35804 Alpha virt. eigenvalues -- 0.02796 0.03363 0.03751 0.04269 0.05192 Alpha virt. eigenvalues -- 0.05595 0.06098 0.06636 0.06908 0.07672 Alpha virt. eigenvalues -- 0.08195 0.10272 0.10596 0.10871 0.11101 Alpha virt. eigenvalues -- 0.11246 0.11837 0.12408 0.12658 0.13232 Alpha virt. eigenvalues -- 0.13698 0.14298 0.14777 0.14994 0.15181 Alpha virt. eigenvalues -- 0.15473 0.15924 0.16223 0.17021 0.17777 Alpha virt. eigenvalues -- 0.18208 0.19000 0.19893 0.20210 0.20516 Alpha virt. eigenvalues -- 0.20878 0.21390 0.22224 0.22754 0.22910 Alpha virt. eigenvalues -- 0.24127 0.24215 0.24646 0.25210 0.25688 Alpha virt. eigenvalues -- 0.25906 0.26327 0.27104 0.27683 0.28002 Alpha virt. eigenvalues -- 0.28305 0.29409 0.29560 0.29980 0.30153 Alpha virt. eigenvalues -- 0.30811 0.31183 0.32327 0.32491 0.32903 Alpha virt. eigenvalues -- 0.33027 0.33943 0.34445 0.34973 0.35862 Alpha virt. eigenvalues -- 0.36005 0.36461 0.36986 0.37626 0.37912 Alpha virt. eigenvalues -- 0.38211 0.38676 0.39245 0.39908 0.40439 Alpha virt. eigenvalues -- 0.40598 0.41284 0.42055 0.42144 0.42399 Alpha virt. eigenvalues -- 0.43288 0.43465 0.43736 0.44216 0.44802 Alpha virt. eigenvalues -- 0.45147 0.45237 0.45935 0.46325 0.46782 Alpha virt. eigenvalues -- 0.47451 0.48059 0.48435 0.49051 0.49777 Alpha virt. eigenvalues -- 0.50220 0.50973 0.51392 0.52016 0.52424 Alpha virt. eigenvalues -- 0.53183 0.53915 0.54414 0.54921 0.55743 Alpha virt. eigenvalues -- 0.56496 0.56949 0.57202 0.58162 0.58949 Alpha virt. eigenvalues -- 0.59227 0.60171 0.60783 0.61432 0.61754 Alpha virt. eigenvalues -- 0.62690 0.63119 0.63666 0.63974 0.64982 Alpha virt. eigenvalues -- 0.65962 0.66559 0.67374 0.67606 0.68801 Alpha virt. eigenvalues -- 0.69527 0.70721 0.72061 0.73348 0.73906 Alpha virt. eigenvalues -- 0.74138 0.74864 0.75325 0.76336 0.76621 Alpha virt. eigenvalues -- 0.76997 0.78404 0.78967 0.79310 0.79598 Alpha virt. eigenvalues -- 0.80438 0.80862 0.81558 0.82294 0.82722 Alpha virt. eigenvalues -- 0.83192 0.84527 0.84651 0.85681 0.86174 Alpha virt. eigenvalues -- 0.86856 0.87374 0.87534 0.88636 0.89312 Alpha virt. eigenvalues -- 0.89844 0.90482 0.90958 0.91635 0.91910 Alpha virt. eigenvalues -- 0.92274 0.92567 0.93304 0.94478 0.95380 Alpha virt. eigenvalues -- 0.95615 0.95976 0.96790 0.97271 0.97993 Alpha virt. eigenvalues -- 0.98156 0.99200 1.00003 1.00643 1.01089 Alpha virt. eigenvalues -- 1.01489 1.02512 1.03516 1.03879 1.04500 Alpha virt. eigenvalues -- 1.05175 1.05840 1.06085 1.06989 1.07183 Alpha virt. eigenvalues -- 1.08581 1.08691 1.09455 1.09859 1.10888 Alpha virt. eigenvalues -- 1.11667 1.12031 1.13213 1.13307 1.14578 Alpha virt. eigenvalues -- 1.15098 1.15896 1.16691 1.17099 1.17715 Alpha virt. eigenvalues -- 1.18570 1.18977 1.19397 1.20578 1.20975 Alpha virt. eigenvalues -- 1.22409 1.22880 1.24311 1.24648 1.26675 Alpha virt. eigenvalues -- 1.27202 1.27225 1.28943 1.29285 1.30490 Alpha virt. eigenvalues -- 1.30566 1.30935 1.32018 1.33815 1.33956 Alpha virt. eigenvalues -- 1.34801 1.35246 1.36775 1.37283 1.38157 Alpha virt. eigenvalues -- 1.38931 1.39514 1.41104 1.41796 1.42078 Alpha virt. eigenvalues -- 1.44019 1.44628 1.45337 1.45916 1.46728 Alpha virt. eigenvalues -- 1.47905 1.48480 1.48969 1.50188 1.51015 Alpha virt. eigenvalues -- 1.51522 1.52030 1.52759 1.53390 1.54112 Alpha virt. eigenvalues -- 1.54877 1.55008 1.56685 1.56954 1.57273 Alpha virt. eigenvalues -- 1.58021 1.58661 1.59200 1.60265 1.61131 Alpha virt. eigenvalues -- 1.61864 1.62630 1.63138 1.64048 1.64775 Alpha virt. eigenvalues -- 1.65490 1.65932 1.66237 1.67573 1.68529 Alpha virt. eigenvalues -- 1.69400 1.70420 1.70717 1.71432 1.73059 Alpha virt. eigenvalues -- 1.73571 1.73881 1.75083 1.75581 1.76256 Alpha virt. eigenvalues -- 1.77458 1.78395 1.79374 1.80069 1.81043 Alpha virt. eigenvalues -- 1.82110 1.83406 1.83860 1.84258 1.85126 Alpha virt. eigenvalues -- 1.85745 1.86498 1.87281 1.87558 1.88858 Alpha virt. eigenvalues -- 1.90305 1.90588 1.92202 1.92368 1.94188 Alpha virt. eigenvalues -- 1.94940 1.96874 1.98198 1.98790 2.00530 Alpha virt. eigenvalues -- 2.00941 2.02492 2.03099 2.04118 2.04479 Alpha virt. eigenvalues -- 2.06972 2.08114 2.09182 2.09446 2.10361 Alpha virt. eigenvalues -- 2.11848 2.12386 2.12827 2.14536 2.15392 Alpha virt. eigenvalues -- 2.15767 2.17150 2.18377 2.18538 2.19527 Alpha virt. eigenvalues -- 2.20277 2.20963 2.21855 2.23785 2.25463 Alpha virt. eigenvalues -- 2.25713 2.26638 2.27265 2.28166 2.30102 Alpha virt. eigenvalues -- 2.31578 2.33690 2.34594 2.35193 2.36209 Alpha virt. eigenvalues -- 2.38422 2.39310 2.39527 2.40176 2.41958 Alpha virt. eigenvalues -- 2.43573 2.44596 2.45363 2.47239 2.47635 Alpha virt. eigenvalues -- 2.49569 2.50408 2.52234 2.53313 2.54689 Alpha virt. eigenvalues -- 2.57667 2.58771 2.60753 2.61709 2.63747 Alpha virt. eigenvalues -- 2.65075 2.65538 2.69005 2.70305 2.71897 Alpha virt. eigenvalues -- 2.73476 2.76071 2.76858 2.78464 2.79253 Alpha virt. eigenvalues -- 2.81836 2.83348 2.85685 2.87627 2.88485 Alpha virt. eigenvalues -- 2.92799 2.93821 2.95992 2.96632 2.97956 Alpha virt. eigenvalues -- 3.01372 3.03721 3.04745 3.06797 3.10116 Alpha virt. eigenvalues -- 3.12389 3.13414 3.15645 3.18508 3.21354 Alpha virt. eigenvalues -- 3.22279 3.22341 3.24136 3.27965 3.28822 Alpha virt. eigenvalues -- 3.29992 3.30746 3.32330 3.33176 3.33877 Alpha virt. eigenvalues -- 3.34870 3.36434 3.38741 3.40142 3.42267 Alpha virt. eigenvalues -- 3.43844 3.45321 3.45549 3.48094 3.48265 Alpha virt. eigenvalues -- 3.49689 3.51258 3.51787 3.53948 3.54654 Alpha virt. eigenvalues -- 3.56386 3.56713 3.58208 3.59286 3.61471 Alpha virt. eigenvalues -- 3.61614 3.62450 3.65015 3.65461 3.67708 Alpha virt. eigenvalues -- 3.69362 3.70021 3.70984 3.72004 3.73008 Alpha virt. eigenvalues -- 3.74403 3.76082 3.76944 3.77877 3.78781 Alpha virt. eigenvalues -- 3.80955 3.82050 3.83610 3.84378 3.85064 Alpha virt. eigenvalues -- 3.87492 3.91138 3.91995 3.92782 3.94198 Alpha virt. eigenvalues -- 3.95214 3.96331 3.96489 3.98192 4.00920 Alpha virt. eigenvalues -- 4.02588 4.03167 4.04878 4.05537 4.05670 Alpha virt. eigenvalues -- 4.07390 4.08462 4.10888 4.10903 4.11353 Alpha virt. eigenvalues -- 4.12226 4.12519 4.15413 4.16377 4.16946 Alpha virt. eigenvalues -- 4.19493 4.22208 4.23543 4.24653 4.26076 Alpha virt. eigenvalues -- 4.26891 4.28993 4.31863 4.34034 4.35066 Alpha virt. eigenvalues -- 4.36087 4.36807 4.39477 4.40422 4.43110 Alpha virt. eigenvalues -- 4.43548 4.44167 4.46665 4.48701 4.50495 Alpha virt. eigenvalues -- 4.52465 4.53685 4.53888 4.55678 4.57052 Alpha virt. eigenvalues -- 4.58944 4.59572 4.60908 4.62544 4.63713 Alpha virt. eigenvalues -- 4.65779 4.67932 4.69413 4.69727 4.70502 Alpha virt. eigenvalues -- 4.73241 4.75295 4.76134 4.76344 4.78049 Alpha virt. eigenvalues -- 4.81171 4.82062 4.83326 4.86977 4.89997 Alpha virt. eigenvalues -- 4.92809 4.93731 4.95394 4.96378 4.98100 Alpha virt. eigenvalues -- 4.99801 5.01829 5.02792 5.03841 5.05521 Alpha virt. eigenvalues -- 5.07259 5.08075 5.09658 5.11191 5.13367 Alpha virt. eigenvalues -- 5.14033 5.14743 5.16432 5.18731 5.20099 Alpha virt. eigenvalues -- 5.21015 5.23337 5.25475 5.26405 5.27936 Alpha virt. eigenvalues -- 5.28280 5.29342 5.31260 5.32040 5.34206 Alpha virt. eigenvalues -- 5.35813 5.38623 5.42157 5.43135 5.45352 Alpha virt. eigenvalues -- 5.50963 5.53002 5.54811 5.57138 5.57818 Alpha virt. eigenvalues -- 5.59456 5.63168 5.66179 5.68543 5.71055 Alpha virt. eigenvalues -- 5.78363 5.79407 5.81173 5.86281 5.88002 Alpha virt. eigenvalues -- 5.88343 5.91621 5.93600 5.95451 5.96142 Alpha virt. eigenvalues -- 6.00795 6.02082 6.04867 6.08466 6.10788 Alpha virt. eigenvalues -- 6.14415 6.21255 6.24338 6.26326 6.28899 Alpha virt. eigenvalues -- 6.32281 6.33070 6.34808 6.42411 6.43506 Alpha virt. eigenvalues -- 6.46680 6.47048 6.48949 6.50517 6.54831 Alpha virt. eigenvalues -- 6.58221 6.58657 6.62376 6.64131 6.64771 Alpha virt. eigenvalues -- 6.65730 6.67475 6.68478 6.72728 6.76220 Alpha virt. eigenvalues -- 6.80086 6.82413 6.83284 6.90286 6.91503 Alpha virt. eigenvalues -- 6.94241 6.95667 6.97314 7.01528 7.02672 Alpha virt. eigenvalues -- 7.04356 7.08031 7.11177 7.14429 7.18610 Alpha virt. eigenvalues -- 7.19663 7.24300 7.27471 7.27726 7.33483 Alpha virt. eigenvalues -- 7.40846 7.46940 7.48867 7.64388 7.75251 Alpha virt. eigenvalues -- 7.80893 7.83647 7.92704 8.24264 8.33976 Alpha virt. eigenvalues -- 8.36903 13.76071 14.80941 15.25719 15.49565 Alpha virt. eigenvalues -- 17.45612 17.54134 17.64522 18.12419 19.08573 Beta occ. eigenvalues -- -19.36746 -19.31377 -19.31153 -19.30880 -10.36580 Beta occ. eigenvalues -- -10.34668 -10.30391 -10.29815 -10.27435 -1.28291 Beta occ. eigenvalues -- -1.23841 -1.02412 -0.97459 -0.88006 -0.84309 Beta occ. eigenvalues -- -0.80364 -0.72337 -0.68677 -0.62727 -0.61525 Beta occ. eigenvalues -- -0.59103 -0.57839 -0.55671 -0.54655 -0.51830 Beta occ. eigenvalues -- -0.50589 -0.49782 -0.48663 -0.48232 -0.46474 Beta occ. eigenvalues -- -0.44976 -0.43658 -0.42128 -0.38859 -0.36105 Beta occ. eigenvalues -- -0.35133 Beta virt. eigenvalues -- -0.03477 0.02805 0.03369 0.03773 0.04291 Beta virt. eigenvalues -- 0.05191 0.05654 0.06111 0.06651 0.06912 Beta virt. eigenvalues -- 0.07685 0.08217 0.10279 0.10636 0.10892 Beta virt. eigenvalues -- 0.11203 0.11273 0.11901 0.12423 0.12700 Beta virt. eigenvalues -- 0.13234 0.13735 0.14333 0.14892 0.15165 Beta virt. eigenvalues -- 0.15203 0.15629 0.15934 0.16245 0.17028 Beta virt. eigenvalues -- 0.17854 0.18339 0.19170 0.19941 0.20349 Beta virt. eigenvalues -- 0.20683 0.20965 0.21486 0.22497 0.22806 Beta virt. eigenvalues -- 0.22985 0.24248 0.24443 0.24803 0.25234 Beta virt. eigenvalues -- 0.25785 0.25911 0.26455 0.27252 0.27699 Beta virt. eigenvalues -- 0.28226 0.28387 0.29478 0.29680 0.30072 Beta virt. eigenvalues -- 0.30167 0.30978 0.31184 0.32348 0.32571 Beta virt. eigenvalues -- 0.32944 0.33156 0.33964 0.34479 0.34976 Beta virt. eigenvalues -- 0.35884 0.36050 0.36520 0.37029 0.37645 Beta virt. eigenvalues -- 0.37955 0.38283 0.38739 0.39316 0.39945 Beta virt. eigenvalues -- 0.40483 0.40668 0.41319 0.42055 0.42155 Beta virt. eigenvalues -- 0.42462 0.43313 0.43485 0.43770 0.44312 Beta virt. eigenvalues -- 0.44844 0.45189 0.45251 0.45979 0.46328 Beta virt. eigenvalues -- 0.46847 0.47478 0.48059 0.48472 0.49095 Beta virt. eigenvalues -- 0.49788 0.50236 0.51014 0.51435 0.52031 Beta virt. eigenvalues -- 0.52454 0.53193 0.53948 0.54429 0.54948 Beta virt. eigenvalues -- 0.55765 0.56566 0.57073 0.57215 0.58190 Beta virt. eigenvalues -- 0.59027 0.59251 0.60199 0.60806 0.61472 Beta virt. eigenvalues -- 0.61840 0.62769 0.63172 0.63759 0.63981 Beta virt. eigenvalues -- 0.65071 0.66012 0.66601 0.67426 0.67674 Beta virt. eigenvalues -- 0.68874 0.69539 0.70815 0.72097 0.73393 Beta virt. eigenvalues -- 0.73927 0.74190 0.74969 0.75376 0.76404 Beta virt. eigenvalues -- 0.76745 0.77094 0.78479 0.79003 0.79500 Beta virt. eigenvalues -- 0.79698 0.80500 0.80924 0.81590 0.82513 Beta virt. eigenvalues -- 0.82740 0.83242 0.84542 0.84769 0.85751 Beta virt. eigenvalues -- 0.86242 0.87017 0.87404 0.87700 0.88745 Beta virt. eigenvalues -- 0.89388 0.89923 0.90524 0.91122 0.91692 Beta virt. eigenvalues -- 0.92020 0.92318 0.92645 0.93404 0.94512 Beta virt. eigenvalues -- 0.95458 0.95716 0.96028 0.96871 0.97340 Beta virt. eigenvalues -- 0.98066 0.98224 0.99248 1.00074 1.00676 Beta virt. eigenvalues -- 1.01177 1.01512 1.02568 1.03611 1.03942 Beta virt. eigenvalues -- 1.04605 1.05251 1.06003 1.06252 1.07125 Beta virt. eigenvalues -- 1.07222 1.08718 1.08746 1.09480 1.09926 Beta virt. eigenvalues -- 1.10907 1.11766 1.12047 1.13239 1.13316 Beta virt. eigenvalues -- 1.14656 1.15178 1.15976 1.16733 1.17134 Beta virt. eigenvalues -- 1.17722 1.18641 1.19008 1.19451 1.20629 Beta virt. eigenvalues -- 1.21053 1.22497 1.23006 1.24461 1.24746 Beta virt. eigenvalues -- 1.26702 1.27233 1.27354 1.29003 1.29364 Beta virt. eigenvalues -- 1.30575 1.30629 1.30969 1.32033 1.33920 Beta virt. eigenvalues -- 1.34019 1.34824 1.35360 1.36865 1.37323 Beta virt. eigenvalues -- 1.38219 1.39027 1.39597 1.41165 1.41811 Beta virt. eigenvalues -- 1.42116 1.44132 1.44707 1.45414 1.46083 Beta virt. eigenvalues -- 1.46818 1.47999 1.48536 1.49055 1.50289 Beta virt. eigenvalues -- 1.51071 1.51614 1.52115 1.52797 1.53559 Beta virt. eigenvalues -- 1.54219 1.54911 1.55087 1.56733 1.56996 Beta virt. eigenvalues -- 1.57283 1.58037 1.58722 1.59270 1.60303 Beta virt. eigenvalues -- 1.61164 1.61919 1.62723 1.63223 1.64095 Beta virt. eigenvalues -- 1.64868 1.65527 1.66005 1.66283 1.67630 Beta virt. eigenvalues -- 1.68597 1.69461 1.70453 1.70845 1.71477 Beta virt. eigenvalues -- 1.73168 1.73648 1.74017 1.75183 1.75632 Beta virt. eigenvalues -- 1.76305 1.77499 1.78463 1.79459 1.80163 Beta virt. eigenvalues -- 1.81188 1.82187 1.83510 1.83944 1.84319 Beta virt. eigenvalues -- 1.85210 1.85798 1.86574 1.87339 1.87641 Beta virt. eigenvalues -- 1.88916 1.90456 1.90700 1.92285 1.92458 Beta virt. eigenvalues -- 1.94242 1.95040 1.97049 1.98349 1.98927 Beta virt. eigenvalues -- 2.00793 2.01160 2.02629 2.03206 2.04192 Beta virt. eigenvalues -- 2.04699 2.07038 2.08385 2.09484 2.09536 Beta virt. eigenvalues -- 2.10482 2.12064 2.12528 2.13092 2.14943 Beta virt. eigenvalues -- 2.15858 2.16196 2.17802 2.18653 2.18922 Beta virt. eigenvalues -- 2.19678 2.20949 2.21102 2.22030 2.24213 Beta virt. eigenvalues -- 2.25551 2.26175 2.27150 2.27863 2.28359 Beta virt. eigenvalues -- 2.30325 2.31761 2.33889 2.34924 2.35473 Beta virt. eigenvalues -- 2.36317 2.38636 2.39567 2.39742 2.40302 Beta virt. eigenvalues -- 2.42287 2.43711 2.44981 2.45756 2.47604 Beta virt. eigenvalues -- 2.48016 2.49663 2.50702 2.52617 2.53491 Beta virt. eigenvalues -- 2.54873 2.58226 2.59075 2.60977 2.61932 Beta virt. eigenvalues -- 2.63928 2.65253 2.65712 2.69232 2.70395 Beta virt. eigenvalues -- 2.72131 2.73738 2.76328 2.76935 2.78734 Beta virt. eigenvalues -- 2.79669 2.82030 2.83682 2.85977 2.87864 Beta virt. eigenvalues -- 2.88874 2.93214 2.93995 2.96110 2.96888 Beta virt. eigenvalues -- 2.98158 3.01693 3.04027 3.05103 3.06996 Beta virt. eigenvalues -- 3.10251 3.12430 3.13526 3.15713 3.18871 Beta virt. eigenvalues -- 3.21593 3.22418 3.22716 3.24294 3.28164 Beta virt. eigenvalues -- 3.29028 3.30043 3.30992 3.32690 3.33455 Beta virt. eigenvalues -- 3.34055 3.35353 3.36727 3.38821 3.40364 Beta virt. eigenvalues -- 3.42490 3.43864 3.45355 3.45707 3.48178 Beta virt. eigenvalues -- 3.48365 3.49769 3.51310 3.51941 3.54006 Beta virt. eigenvalues -- 3.54728 3.56433 3.56807 3.58243 3.59325 Beta virt. eigenvalues -- 3.61520 3.61694 3.62541 3.65099 3.65589 Beta virt. eigenvalues -- 3.67757 3.69423 3.70071 3.71051 3.72021 Beta virt. eigenvalues -- 3.73057 3.74449 3.76109 3.77003 3.77910 Beta virt. eigenvalues -- 3.78846 3.81008 3.82085 3.83646 3.84427 Beta virt. eigenvalues -- 3.85122 3.87563 3.91232 3.92077 3.92830 Beta virt. eigenvalues -- 3.94245 3.95254 3.96394 3.96545 3.98226 Beta virt. eigenvalues -- 4.01026 4.02615 4.03312 4.04917 4.05588 Beta virt. eigenvalues -- 4.05822 4.07503 4.08549 4.10931 4.10997 Beta virt. eigenvalues -- 4.11475 4.12279 4.12554 4.15561 4.16441 Beta virt. eigenvalues -- 4.16991 4.19575 4.22358 4.23613 4.24937 Beta virt. eigenvalues -- 4.26259 4.26971 4.29133 4.31935 4.34344 Beta virt. eigenvalues -- 4.35278 4.36275 4.37377 4.39584 4.40624 Beta virt. eigenvalues -- 4.43390 4.43781 4.44332 4.47031 4.48962 Beta virt. eigenvalues -- 4.51357 4.52552 4.53872 4.54469 4.55802 Beta virt. eigenvalues -- 4.57296 4.59094 4.59653 4.61432 4.62732 Beta virt. eigenvalues -- 4.63805 4.65868 4.68121 4.69520 4.70002 Beta virt. eigenvalues -- 4.71116 4.73418 4.75774 4.76339 4.76860 Beta virt. eigenvalues -- 4.78321 4.81333 4.82090 4.83566 4.87119 Beta virt. eigenvalues -- 4.90295 4.92863 4.93863 4.95609 4.96472 Beta virt. eigenvalues -- 4.98277 4.99976 5.01912 5.02913 5.03891 Beta virt. eigenvalues -- 5.05572 5.07354 5.08184 5.09747 5.11251 Beta virt. eigenvalues -- 5.13423 5.14118 5.14797 5.16478 5.18818 Beta virt. eigenvalues -- 5.20188 5.21142 5.23380 5.25556 5.26474 Beta virt. eigenvalues -- 5.27983 5.28347 5.29381 5.31402 5.32127 Beta virt. eigenvalues -- 5.34258 5.35861 5.38683 5.42219 5.43214 Beta virt. eigenvalues -- 5.45419 5.51043 5.53046 5.54843 5.57229 Beta virt. eigenvalues -- 5.57867 5.59539 5.63206 5.66213 5.68852 Beta virt. eigenvalues -- 5.71144 5.78609 5.79818 5.81291 5.86419 Beta virt. eigenvalues -- 5.88186 5.89130 5.92006 5.93993 5.95958 Beta virt. eigenvalues -- 5.97087 6.01429 6.02161 6.05245 6.08976 Beta virt. eigenvalues -- 6.10944 6.14526 6.23273 6.25512 6.28938 Beta virt. eigenvalues -- 6.29626 6.32886 6.33543 6.37677 6.42955 Beta virt. eigenvalues -- 6.43960 6.47049 6.47697 6.49653 6.51761 Beta virt. eigenvalues -- 6.57040 6.58507 6.59245 6.62579 6.65128 Beta virt. eigenvalues -- 6.65809 6.67101 6.67601 6.69295 6.74752 Beta virt. eigenvalues -- 6.76364 6.80431 6.87068 6.88271 6.90402 Beta virt. eigenvalues -- 6.93488 6.94443 6.95717 6.99324 7.02280 Beta virt. eigenvalues -- 7.04948 7.05489 7.08282 7.11863 7.17372 Beta virt. eigenvalues -- 7.19325 7.22123 7.25528 7.27603 7.30228 Beta virt. eigenvalues -- 7.33965 7.41996 7.47112 7.51658 7.64445 Beta virt. eigenvalues -- 7.75281 7.81419 7.84054 7.94028 8.24270 Beta virt. eigenvalues -- 8.34986 8.36927 13.78854 14.80947 15.27144 Beta virt. eigenvalues -- 15.49579 17.45619 17.54146 17.64534 18.12425 Beta virt. eigenvalues -- 19.08593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412569 0.321419 -0.030104 -0.041935 0.067886 0.003302 2 C 0.321419 6.112699 0.370768 0.471316 -0.179572 -0.142903 3 H -0.030104 0.370768 0.390813 0.014983 -0.012198 -0.007512 4 H -0.041935 0.471316 0.014983 0.432412 -0.072633 -0.047712 5 C 0.067886 -0.179572 -0.012198 -0.072633 5.920715 0.248317 6 H 0.003302 -0.142903 -0.007512 -0.047712 0.248317 0.753715 7 C 0.000614 0.112942 0.010674 -0.000122 -0.088238 -0.058974 8 H 0.006531 0.028748 0.003625 0.001218 -0.123965 -0.051758 9 H 0.001603 -0.079771 -0.030723 -0.007231 -0.045455 0.055901 10 C -0.017864 -0.039031 -0.011954 0.000363 -0.051954 0.036041 11 H -0.007092 0.009994 0.002998 0.004758 0.010813 -0.015221 12 C -0.001578 -0.010819 0.003993 -0.001771 0.013963 0.004839 13 H -0.000577 -0.001023 0.000024 -0.000104 0.015009 0.000696 14 H 0.000795 0.002866 0.001250 -0.000098 0.000683 -0.001670 15 H -0.000398 -0.001127 0.000004 -0.000028 -0.002040 0.000593 16 O -0.011847 0.062773 0.016899 0.029218 -0.153252 -0.013596 17 O 0.007078 0.055030 -0.001931 -0.033497 -0.133392 -0.003043 18 H -0.002427 -0.007332 0.000303 0.001019 0.005564 0.032439 19 O -0.002126 0.009543 0.000092 -0.000793 -0.003133 0.004756 20 O -0.003695 -0.000696 0.001152 0.000588 -0.018323 -0.001634 7 8 9 10 11 12 1 H 0.000614 0.006531 0.001603 -0.017864 -0.007092 -0.001578 2 C 0.112942 0.028748 -0.079771 -0.039031 0.009994 -0.010819 3 H 0.010674 0.003625 -0.030723 -0.011954 0.002998 0.003993 4 H -0.000122 0.001218 -0.007231 0.000363 0.004758 -0.001771 5 C -0.088238 -0.123965 -0.045455 -0.051954 0.010813 0.013963 6 H -0.058974 -0.051758 0.055901 0.036041 -0.015221 0.004839 7 C 5.902264 0.531232 0.177118 -0.182485 -0.000691 0.033030 8 H 0.531232 0.643227 -0.141397 -0.112236 0.031679 -0.062143 9 H 0.177118 -0.141397 0.703129 0.102306 -0.041624 0.021411 10 C -0.182485 -0.112236 0.102306 5.943681 0.322520 -0.428321 11 H -0.000691 0.031679 -0.041624 0.322520 0.621785 -0.149713 12 C 0.033030 -0.062143 0.021411 -0.428321 -0.149713 6.424254 13 H -0.034233 -0.038048 0.009372 -0.048068 -0.016049 0.431967 14 H 0.016179 0.004229 -0.020076 -0.007746 0.012314 0.374946 15 H 0.000158 -0.005467 0.004004 -0.062969 -0.033507 0.471089 16 O -0.042057 0.013702 -0.000555 -0.003087 -0.004953 -0.004561 17 O -0.019030 -0.000044 -0.007313 0.004840 0.001141 -0.000345 18 H -0.006148 -0.002522 -0.000673 0.000026 0.000346 0.000142 19 O 0.126637 0.007952 -0.005576 -0.135538 -0.110727 0.058935 20 O 0.003858 0.003122 0.001016 -0.034851 -0.025016 0.008018 13 14 15 16 17 18 1 H -0.000577 0.000795 -0.000398 -0.011847 0.007078 -0.002427 2 C -0.001023 0.002866 -0.001127 0.062773 0.055030 -0.007332 3 H 0.000024 0.001250 0.000004 0.016899 -0.001931 0.000303 4 H -0.000104 -0.000098 -0.000028 0.029218 -0.033497 0.001019 5 C 0.015009 0.000683 -0.002040 -0.153252 -0.133392 0.005564 6 H 0.000696 -0.001670 0.000593 -0.013596 -0.003043 0.032439 7 C -0.034233 0.016179 0.000158 -0.042057 -0.019030 -0.006148 8 H -0.038048 0.004229 -0.005467 0.013702 -0.000044 -0.002522 9 H 0.009372 -0.020076 0.004004 -0.000555 -0.007313 -0.000673 10 C -0.048068 -0.007746 -0.062969 -0.003087 0.004840 0.000026 11 H -0.016049 0.012314 -0.033507 -0.004953 0.001141 0.000346 12 C 0.431967 0.374946 0.471089 -0.004561 -0.000345 0.000142 13 H 0.417735 -0.006412 -0.005887 -0.000686 0.000114 0.000069 14 H -0.006412 0.357762 -0.005379 -0.000423 -0.000067 0.000024 15 H -0.005887 -0.005379 0.388190 0.000316 -0.000017 -0.000024 16 O -0.000686 -0.000423 0.000316 8.748150 -0.153355 0.020935 17 O 0.000114 -0.000067 -0.000017 -0.153355 8.413936 0.187542 18 H 0.000069 0.000024 -0.000024 0.020935 0.187542 0.604401 19 O 0.019048 -0.005955 0.023593 0.000981 0.000168 0.000217 20 O -0.001393 -0.001747 -0.001506 0.002883 -0.000377 0.000220 19 20 1 H -0.002126 -0.003695 2 C 0.009543 -0.000696 3 H 0.000092 0.001152 4 H -0.000793 0.000588 5 C -0.003133 -0.018323 6 H 0.004756 -0.001634 7 C 0.126637 0.003858 8 H 0.007952 0.003122 9 H -0.005576 0.001016 10 C -0.135538 -0.034851 11 H -0.110727 -0.025016 12 C 0.058935 0.008018 13 H 0.019048 -0.001393 14 H -0.005955 -0.001747 15 H 0.023593 -0.001506 16 O 0.000981 0.002883 17 O 0.000168 -0.000377 18 H 0.000217 0.000220 19 O 8.595572 -0.305337 20 O -0.305337 8.746641 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001038 0.001171 -0.000134 -0.000102 -0.000727 -0.000780 2 C 0.001171 -0.000780 -0.000869 -0.000918 -0.000849 -0.000485 3 H -0.000134 -0.000869 -0.000105 -0.000243 0.000641 0.000428 4 H -0.000102 -0.000918 -0.000243 0.001609 -0.001120 0.000319 5 C -0.000727 -0.000849 0.000641 -0.001120 0.016223 0.001705 6 H -0.000780 -0.000485 0.000428 0.000319 0.001705 0.002246 7 C 0.000227 -0.003253 -0.001071 -0.000871 -0.009486 -0.006060 8 H -0.000423 -0.002481 0.000068 -0.000247 0.006809 0.003568 9 H 0.000445 0.002573 0.000284 0.000566 -0.002681 -0.001448 10 C -0.001046 -0.000308 0.000870 0.000810 0.003601 0.001931 11 H 0.001086 0.004168 0.000588 0.000259 -0.003905 -0.001227 12 C 0.000342 0.001832 -0.000081 0.000034 -0.006385 -0.001522 13 H 0.000081 0.000353 0.000030 0.000014 -0.001097 -0.000297 14 H -0.000146 -0.000543 -0.000056 -0.000019 0.001314 0.000236 15 H 0.000058 0.000223 -0.000026 0.000009 -0.000692 -0.000159 16 O 0.000110 -0.000400 -0.000291 -0.000072 -0.001894 -0.000399 17 O -0.000016 0.000209 0.000008 0.000048 -0.000382 -0.000093 18 H 0.000010 -0.000080 -0.000009 -0.000059 -0.000062 0.000142 19 O -0.000257 -0.001566 0.000046 -0.000003 0.008522 0.005022 20 O -0.000299 -0.000769 -0.000313 -0.000332 -0.004408 -0.004097 7 8 9 10 11 12 1 H 0.000227 -0.000423 0.000445 -0.001046 0.001086 0.000342 2 C -0.003253 -0.002481 0.002573 -0.000308 0.004168 0.001832 3 H -0.001071 0.000068 0.000284 0.000870 0.000588 -0.000081 4 H -0.000871 -0.000247 0.000566 0.000810 0.000259 0.000034 5 C -0.009486 0.006809 -0.002681 0.003601 -0.003905 -0.006385 6 H -0.006060 0.003568 -0.001448 0.001931 -0.001227 -0.001522 7 C 0.003879 -0.025412 0.021236 0.008297 0.011992 0.017157 8 H -0.025412 0.002306 0.008006 0.012741 0.000407 -0.006664 9 H 0.021236 0.008006 -0.013250 -0.011412 -0.004006 -0.000707 10 C 0.008297 0.012741 -0.011412 0.062570 0.000378 -0.060758 11 H 0.011992 0.000407 -0.004006 0.000378 -0.000316 -0.004937 12 C 0.017157 -0.006664 -0.000707 -0.060758 -0.004937 0.045787 13 H 0.005442 0.000940 -0.001768 -0.002093 -0.000003 -0.000235 14 H -0.006965 0.000073 0.001576 0.012024 0.001554 -0.007024 15 H 0.002511 -0.001193 0.000362 -0.027251 -0.000931 0.017620 16 O 0.001092 -0.001515 0.000955 0.000561 0.000587 0.000407 17 O -0.000167 -0.000102 0.000119 0.000123 0.000003 0.000001 18 H 0.000043 0.000054 -0.000073 -0.000115 0.000003 0.000020 19 O -0.022986 0.010180 -0.000096 -0.035778 -0.003579 0.015864 20 O 0.007239 -0.004786 0.000988 0.024178 -0.004113 -0.004038 13 14 15 16 17 18 1 H 0.000081 -0.000146 0.000058 0.000110 -0.000016 0.000010 2 C 0.000353 -0.000543 0.000223 -0.000400 0.000209 -0.000080 3 H 0.000030 -0.000056 -0.000026 -0.000291 0.000008 -0.000009 4 H 0.000014 -0.000019 0.000009 -0.000072 0.000048 -0.000059 5 C -0.001097 0.001314 -0.000692 -0.001894 -0.000382 -0.000062 6 H -0.000297 0.000236 -0.000159 -0.000399 -0.000093 0.000142 7 C 0.005442 -0.006965 0.002511 0.001092 -0.000167 0.000043 8 H 0.000940 0.000073 -0.001193 -0.001515 -0.000102 0.000054 9 H -0.001768 0.001576 0.000362 0.000955 0.000119 -0.000073 10 C -0.002093 0.012024 -0.027251 0.000561 0.000123 -0.000115 11 H -0.000003 0.001554 -0.000931 0.000587 0.000003 0.000003 12 C -0.000235 -0.007024 0.017620 0.000407 0.000001 0.000020 13 H -0.002574 0.001204 0.000509 0.000108 0.000006 0.000001 14 H 0.001204 0.001358 -0.003848 -0.000116 -0.000006 0.000000 15 H 0.000509 -0.003848 0.007647 0.000039 0.000001 0.000002 16 O 0.000108 -0.000116 0.000039 0.002248 -0.000017 0.000047 17 O 0.000006 -0.000006 0.000001 -0.000017 0.000224 0.000017 18 H 0.000001 0.000000 0.000002 0.000047 0.000017 0.000073 19 O -0.000684 -0.001021 0.009205 -0.001322 -0.000072 -0.000052 20 O -0.000490 0.000637 -0.001588 0.000376 0.000095 0.000065 19 20 1 H -0.000257 -0.000299 2 C -0.001566 -0.000769 3 H 0.000046 -0.000313 4 H -0.000003 -0.000332 5 C 0.008522 -0.004408 6 H 0.005022 -0.004097 7 C -0.022986 0.007239 8 H 0.010180 -0.004786 9 H -0.000096 0.000988 10 C -0.035778 0.024178 11 H -0.003579 -0.004113 12 C 0.015864 -0.004038 13 H -0.000684 -0.000490 14 H -0.001021 0.000637 15 H 0.009205 -0.001588 16 O -0.001322 0.000376 17 O -0.000072 0.000095 18 H -0.000052 0.000065 19 O 0.483374 -0.168131 20 O -0.168131 0.858045 Mulliken charges and spin densities: 1 2 1 H 0.297847 0.000638 2 C -1.095824 -0.002771 3 H 0.276844 -0.000234 4 H 0.250049 -0.000317 5 C 0.601205 0.005128 6 H 0.203425 -0.000968 7 C -0.482730 0.002844 8 H 0.262314 0.002330 9 H 0.304535 0.001669 10 C 0.726327 -0.010675 11 H 0.386247 -0.001993 12 C -1.187337 0.006714 13 H 0.258446 -0.000554 14 H 0.278525 0.000231 15 H 0.230402 0.002499 16 O -0.507484 0.000503 17 O -0.317438 -0.000001 18 H 0.165878 0.000029 19 O -0.278310 0.296668 20 O -0.372923 0.698260 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.271084 -0.002684 5 C 0.804630 0.004160 7 C 0.084119 0.006843 10 C 1.112574 -0.012669 12 C -0.419964 0.008890 16 O -0.507484 0.000503 17 O -0.151560 0.000028 19 O -0.278310 0.296668 20 O -0.372923 0.698260 Electronic spatial extent (au): = 1534.8449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1641 Y= -1.6146 Z= 0.1174 Tot= 1.9940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7175 YY= -58.4781 ZZ= -51.1043 XY= -7.9371 XZ= 6.0268 YZ= -0.1106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2842 YY= -3.0448 ZZ= 4.3290 XY= -7.9371 XZ= 6.0268 YZ= -0.1106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2867 YYY= -2.1394 ZZZ= -13.0037 XYY= -4.3489 XXY= 4.1692 XXZ= -13.1110 XZZ= -13.8310 YZZ= 1.6216 YYZ= 0.8420 XYZ= 5.3223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.0129 YYYY= -387.7317 ZZZZ= -224.4383 XXXY= -20.0225 XXXZ= 72.0282 YYYX= 0.3406 YYYZ= -2.4099 ZZZX= 26.9777 ZZZY= -4.1788 XXYY= -287.7521 XXZZ= -215.9103 YYZZ= -98.5661 XXYZ= -4.6186 YYXZ= 4.7559 ZZXY= -1.1755 N-N= 4.951985428881D+02 E-N=-2.157329499209D+03 KE= 4.950158041020D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05187 0.01851 0.01730 2 C(13) -0.00025 -0.27590 -0.09845 -0.09203 3 H(1) -0.00001 -0.03149 -0.01124 -0.01050 4 H(1) -0.00002 -0.06882 -0.02456 -0.02296 5 C(13) 0.00107 1.20480 0.42990 0.40188 6 H(1) 0.00043 1.94067 0.69248 0.64734 7 C(13) 0.01132 12.72621 4.54103 4.24501 8 H(1) 0.00005 0.21341 0.07615 0.07119 9 H(1) 0.00102 4.54915 1.62325 1.51743 10 C(13) -0.01021 -11.47730 -4.09539 -3.82841 11 H(1) 0.00134 5.97959 2.13367 1.99458 12 C(13) 0.00279 3.13932 1.12019 1.04716 13 H(1) -0.00012 -0.55248 -0.19714 -0.18429 14 H(1) 0.00011 0.50688 0.18087 0.16908 15 H(1) -0.00007 -0.30261 -0.10798 -0.10094 16 O(17) 0.00167 -1.01401 -0.36182 -0.33824 17 O(17) -0.00017 0.10347 0.03692 0.03451 18 H(1) 0.00000 -0.02016 -0.00719 -0.00673 19 O(17) 0.04190 -25.40058 -9.06356 -8.47272 20 O(17) 0.03938 -23.87388 -8.51879 -7.96347 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000953 -0.004080 0.003126 2 Atom 0.002088 -0.001696 -0.000392 3 Atom 0.000403 -0.000634 0.000231 4 Atom 0.002234 -0.001628 -0.000606 5 Atom 0.003868 -0.000029 -0.003839 6 Atom 0.012999 -0.004136 -0.008863 7 Atom 0.011229 0.002862 -0.014091 8 Atom -0.001985 0.005013 -0.003028 9 Atom -0.001564 0.003633 -0.002069 10 Atom -0.004833 0.010524 -0.005691 11 Atom -0.009912 0.002469 0.007443 12 Atom -0.004896 0.011668 -0.006772 13 Atom -0.002811 0.006693 -0.003882 14 Atom -0.002156 0.003540 -0.001384 15 Atom 0.001551 0.002283 -0.003834 16 Atom 0.002597 0.002251 -0.004848 17 Atom 0.003251 -0.001739 -0.001512 18 Atom 0.001804 -0.000859 -0.000945 19 Atom 1.084225 -0.770768 -0.313456 20 Atom 2.004565 -1.408121 -0.596444 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001699 -0.006789 -0.002071 2 Atom 0.002093 -0.003915 -0.001637 3 Atom 0.001489 -0.002104 -0.001376 4 Atom 0.000763 -0.002270 -0.000385 5 Atom 0.005984 -0.002492 -0.002312 6 Atom 0.007307 0.001308 0.000584 7 Atom 0.018821 -0.002821 -0.002080 8 Atom 0.006125 0.002066 0.003511 9 Atom 0.002682 -0.000744 -0.002894 10 Atom 0.002412 -0.003016 -0.011616 11 Atom 0.000424 -0.001913 -0.014488 12 Atom -0.006987 0.001086 -0.002731 13 Atom -0.003824 -0.000418 0.001568 14 Atom -0.001442 0.000493 -0.002458 15 Atom -0.006490 0.002844 -0.002922 16 Atom 0.006326 0.000050 -0.000995 17 Atom 0.001074 -0.000035 0.000142 18 Atom 0.000757 0.000657 0.000154 19 Atom 0.351169 0.998089 0.133559 20 Atom 0.627474 1.759962 0.301208 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.586 -0.923 -0.862 0.7185 0.2041 0.6649 1 H(1) Bbb -0.0046 -2.454 -0.876 -0.819 -0.2816 0.9595 0.0098 Bcc 0.0094 5.039 1.798 1.681 -0.6359 -0.1942 0.7469 Baa -0.0033 -0.439 -0.157 -0.146 0.5559 0.1168 0.8230 2 C(13) Bbb -0.0026 -0.351 -0.125 -0.117 -0.3375 0.9365 0.0951 Bcc 0.0059 0.790 0.282 0.263 0.7597 0.3306 -0.5600 Baa -0.0018 -0.959 -0.342 -0.320 0.7441 -0.1974 0.6383 3 H(1) Bbb -0.0016 -0.873 -0.312 -0.291 -0.1628 0.8730 0.4598 Bcc 0.0034 1.832 0.654 0.611 0.6479 0.4461 -0.6174 Baa -0.0019 -1.000 -0.357 -0.334 0.5036 -0.2882 0.8145 4 H(1) Bbb -0.0018 -0.937 -0.334 -0.313 0.0070 0.9441 0.3297 Bcc 0.0036 1.937 0.691 0.646 0.8639 0.1603 -0.4774 Baa -0.0050 -0.668 -0.238 -0.223 -0.1535 0.5647 0.8109 5 C(13) Bbb -0.0041 -0.552 -0.197 -0.184 0.6087 -0.5924 0.5278 Bcc 0.0091 1.220 0.435 0.407 0.7784 0.5746 -0.2527 Baa -0.0090 -4.776 -1.704 -1.593 -0.0388 -0.0620 0.9973 6 H(1) Bbb -0.0068 -3.641 -1.299 -1.215 -0.3481 0.9364 0.0447 Bcc 0.0158 8.417 3.003 2.807 0.9367 0.3454 0.0579 Baa -0.0144 -1.933 -0.690 -0.645 0.1077 0.0024 0.9942 7 C(13) Bbb -0.0122 -1.640 -0.585 -0.547 -0.6197 0.7821 0.0652 Bcc 0.0266 3.573 1.275 1.192 0.7774 0.6232 -0.0857 Baa -0.0055 -2.956 -1.055 -0.986 0.8673 -0.4974 -0.0179 8 H(1) Bbb -0.0043 -2.302 -0.822 -0.768 -0.1352 -0.2701 0.9533 Bcc 0.0099 5.259 1.876 1.754 0.4790 0.8244 0.3015 Baa -0.0034 -1.821 -0.650 -0.607 -0.3506 0.4669 0.8119 9 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.8692 -0.1605 0.4676 Bcc 0.0059 3.133 1.118 1.045 0.3487 0.8696 -0.3496 Baa -0.0121 -1.624 -0.580 -0.542 0.2223 0.4264 0.8768 10 C(13) Bbb -0.0050 -0.677 -0.242 -0.226 0.9619 -0.2428 -0.1258 Bcc 0.0172 2.302 0.821 0.768 0.1593 0.8713 -0.4641 Baa -0.0108 -5.760 -2.055 -1.921 0.7561 0.4715 0.4539 11 H(1) Bbb -0.0090 -4.781 -1.706 -1.595 0.6518 -0.6045 -0.4579 Bcc 0.0198 10.542 3.761 3.516 -0.0585 -0.6420 0.7644 Baa -0.0075 -1.003 -0.358 -0.334 0.9175 0.2972 -0.2643 12 C(13) Bbb -0.0072 -0.960 -0.343 -0.320 0.2055 0.2148 0.9548 Bcc 0.0146 1.963 0.700 0.655 -0.3405 0.9303 -0.1360 Baa -0.0043 -2.272 -0.811 -0.758 0.7138 0.3372 -0.6138 13 H(1) Bbb -0.0040 -2.134 -0.761 -0.712 0.6186 0.1071 0.7783 Bcc 0.0083 4.405 1.572 1.469 -0.3282 0.9353 0.1321 Baa -0.0025 -1.358 -0.485 -0.453 0.8202 0.3704 0.4359 14 H(1) Bbb -0.0023 -1.249 -0.446 -0.417 -0.5317 0.2124 0.8199 Bcc 0.0049 2.607 0.930 0.870 -0.2111 0.9043 -0.3711 Baa -0.0051 -2.707 -0.966 -0.903 -0.2818 0.1290 0.9508 15 H(1) Bbb -0.0046 -2.442 -0.871 -0.815 0.6979 0.7075 0.1109 Bcc 0.0097 5.149 1.837 1.718 -0.6584 0.6948 -0.2894 Baa -0.0053 0.382 0.136 0.128 -0.3024 0.3698 0.8785 16 O(17) Bbb -0.0035 0.253 0.090 0.084 0.6316 -0.6125 0.4753 Bcc 0.0088 -0.636 -0.227 -0.212 0.7139 0.6986 -0.0484 Baa -0.0020 0.145 0.052 0.048 -0.1938 0.9389 -0.2843 17 O(17) Bbb -0.0015 0.106 0.038 0.035 -0.0563 0.2786 0.9587 Bcc 0.0035 -0.251 -0.090 -0.084 0.9794 0.2019 -0.0012 Baa -0.0011 -0.587 -0.210 -0.196 -0.2914 0.3431 0.8930 18 H(1) Bbb -0.0011 -0.561 -0.200 -0.187 -0.1491 0.9058 -0.3967 Bcc 0.0022 1.148 0.410 0.383 0.9449 0.2487 0.2128 Baa -0.8738 63.227 22.561 21.090 -0.4265 0.6786 0.5980 19 O(17) Bbb -0.7873 56.968 20.327 19.002 0.2174 0.7187 -0.6605 Bcc 1.6611 -120.195 -42.889 -40.093 0.8780 0.1517 0.4541 Baa -1.5227 110.180 39.315 36.752 -0.2806 0.9318 0.2302 20 O(17) Bbb -1.4795 107.057 38.200 35.710 -0.3783 -0.3278 0.8657 Bcc 3.0022 -217.236 -77.515 -72.462 0.8821 0.1559 0.4445 --------------------------------------------------------------------------------- 1\1\GINC-NODE360\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.460366 5692,1.0608056911,1.8717217342\C,-1.2427022546,0.3910469926,1.51724977 8\H,-1.2645046303,-0.5006770037,2.1456333159\H,-2.1950848128,0.9073604 826,1.612613976\C,-1.0008056276,0.0168387221,0.0678136853\H,-0.8943162 359,0.9218689036,-0.5369269591\C,0.2012989546,-0.8959315491,-0.1455410 698\H,0.2421018212,-1.1932874504,-1.1952358559\H,0.0530047509,-1.80640 59584,0.4401825142\C,1.5473473628,-0.3102746931,0.246715634\H,1.530323 2252,0.0926302576,1.2580468048\C,2.6831724192,-1.2946336657,0.06995363 95\H,2.7306730666,-1.6489395236,-0.9597216794\H,2.5261037909,-2.153862 3545,0.7204234883\H,3.636004991,-0.8352924931,0.3261870928\O,-2.081789 3039,-0.7518444103,-0.4632984095\O,-3.2426038228,0.0693441388,-0.50361 57093\H,-3.2985894524,0.2731876674,-1.4426440332\O,1.8572651183,0.8204 671376,-0.6239607689\O,1.4189572089,1.9504341087,-0.1514261778\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8650587\S2=0.754673\S2-1=0.\S2A=0 .750014\RMSD=2.759e-09\RMSF=1.738e-05\Dipole=0.4591832,-0.6356581,0.02 25531\Quadrupole=-0.9809958,-2.2727182,3.253714,-6.0776078,4.2065676,- 0.338005\PG=C01 [X(C5H11O4)]\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 2 days 13 hours 50 minutes 50.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:59:22 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: "24-hp-rs-r012.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.4603665692,1.0608056911,1.8717217342 C,0,-1.2427022546,0.3910469926,1.517249778 H,0,-1.2645046303,-0.5006770037,2.1456333159 H,0,-2.1950848128,0.9073604826,1.612613976 C,0,-1.0008056276,0.0168387221,0.0678136853 H,0,-0.8943162359,0.9218689036,-0.5369269591 C,0,0.2012989546,-0.8959315491,-0.1455410698 H,0,0.2421018212,-1.1932874504,-1.1952358559 H,0,0.0530047509,-1.8064059584,0.4401825142 C,0,1.5473473628,-0.3102746931,0.246715634 H,0,1.5303232252,0.0926302576,1.2580468048 C,0,2.6831724192,-1.2946336657,0.0699536395 H,0,2.7306730666,-1.6489395236,-0.9597216794 H,0,2.5261037909,-2.1538623545,0.7204234883 H,0,3.636004991,-0.8352924931,0.3261870928 O,0,-2.0817893039,-0.7518444103,-0.4632984095 O,0,-3.2426038228,0.0693441388,-0.5036157093 H,0,-3.2985894524,0.2731876674,-1.4426440332 O,0,1.8572651183,0.8204671376,-0.6239607689 O,0,1.4189572089,1.9504341087,-0.1514261778 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5244 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4288 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5194 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5134 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4604 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4225 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9625 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3009 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.2373 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.9718 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3805 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6633 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6093 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9182 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8679 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.0382 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.5543 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9576 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.2594 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.8531 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0945 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.474 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.5735 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0679 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6679 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.6381 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6281 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.5827 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.4222 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.1571 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.6992 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.9449 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.7616 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5827 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7964 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.3042 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7504 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5799 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5028 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3835 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.6122 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -54.0801 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 69.8768 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -174.1421 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.0926 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -51.1357 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 64.8453 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 64.9137 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -171.1295 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -55.1484 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 174.4244 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 58.1211 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -62.8124 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -61.6671 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -177.9704 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 61.0961 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 53.4685 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -62.8348 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 176.2317 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 65.7581 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -55.2464 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -171.602 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 51.4099 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 177.2418 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -65.2341 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 174.3988 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -59.7692 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 57.7549 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -69.9743 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 55.8576 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 173.3817 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 57.2791 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -62.1505 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 178.0566 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -176.6346 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 63.9357 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -55.8571 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.2836 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 178.2867 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.4939 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 90.1475 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -30.1884 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -148.2368 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 104.3288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460367 1.060806 1.871722 2 6 0 -1.242702 0.391047 1.517250 3 1 0 -1.264505 -0.500677 2.145633 4 1 0 -2.195085 0.907360 1.612614 5 6 0 -1.000806 0.016839 0.067814 6 1 0 -0.894316 0.921869 -0.536927 7 6 0 0.201299 -0.895932 -0.145541 8 1 0 0.242102 -1.193287 -1.195236 9 1 0 0.053005 -1.806406 0.440183 10 6 0 1.547347 -0.310275 0.246716 11 1 0 1.530323 0.092630 1.258047 12 6 0 2.683172 -1.294634 0.069954 13 1 0 2.730673 -1.648940 -0.959722 14 1 0 2.526104 -2.153862 0.720423 15 1 0 3.636005 -0.835292 0.326187 16 8 0 -2.081789 -0.751844 -0.463298 17 8 0 -3.242604 0.069344 -0.503616 18 1 0 -3.298589 0.273188 -1.442644 19 8 0 1.857265 0.820467 -0.623961 20 8 0 1.418957 1.950434 -0.151426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089163 0.000000 3 H 1.777609 1.091106 0.000000 4 H 1.760662 1.087523 1.769932 0.000000 5 C 2.153143 1.516381 2.157474 2.146099 0.000000 6 H 2.451368 2.150067 3.058890 2.512516 1.093678 7 C 2.887208 2.550750 2.748506 3.476439 1.524377 8 H 3.870481 3.474527 3.729742 4.270436 2.145814 9 H 3.245575 2.769067 2.519786 3.713897 2.138550 10 C 2.924281 3.144914 3.398331 4.165827 2.575285 11 H 2.297130 2.801055 2.991803 3.829904 2.798037 12 C 4.321609 4.510951 4.530228 5.570096 3.910455 13 H 5.053961 5.107313 5.188755 6.116753 4.213618 14 H 4.536362 4.616860 4.374124 5.697079 4.192485 15 H 4.771177 5.169557 5.238067 6.220397 4.721535 16 O 3.371503 2.435742 2.745462 2.659926 1.428804 17 O 3.790260 2.861293 3.355044 2.505593 2.314076 18 H 4.434058 3.605764 4.196677 3.309758 2.761704 19 O 3.414324 3.791963 4.377387 4.629401 3.048432 20 O 2.901107 3.507221 4.299465 4.154653 3.105175 6 7 8 9 10 6 H 0.000000 7 C 2.158229 0.000000 8 H 2.489719 1.091762 0.000000 9 H 3.048876 1.092715 1.756777 0.000000 10 C 2.844995 1.519443 2.136025 2.123417 0.000000 11 H 3.128649 2.171087 3.054782 2.541203 1.088767 12 C 4.252013 2.522914 2.751327 2.704951 1.513376 13 H 4.464119 2.761819 2.540880 3.025630 2.155870 14 H 4.768682 2.781547 3.131951 2.513062 2.140369 15 H 4.935220 3.467479 3.736505 3.714020 2.155099 16 O 2.053492 2.309594 2.476101 2.546708 3.724210 17 O 2.498472 3.594501 3.770378 3.907714 4.863203 18 H 2.649838 3.911334 3.840346 4.370690 5.165024 19 O 2.754824 2.432516 2.643920 3.359794 1.460378 20 O 2.560818 3.095888 3.515325 4.040999 2.299088 11 12 13 14 15 11 H 0.000000 12 C 2.159891 0.000000 13 H 3.064703 1.089963 0.000000 14 H 2.515422 1.089062 1.766263 0.000000 15 H 2.482599 1.088366 1.770652 1.768030 0.000000 16 O 4.089441 4.825333 4.920468 4.959791 5.772644 17 O 5.087714 6.107720 6.232220 6.302294 6.987288 18 H 5.535768 6.366121 6.346636 6.670569 7.241967 19 O 2.044160 2.374298 2.640747 3.331869 2.609260 20 O 2.334620 3.489658 3.915282 4.339487 3.592170 16 17 18 19 20 16 O 0.000000 17 O 1.422486 0.000000 18 H 1.868264 0.962528 0.000000 19 O 4.244305 5.156291 5.249056 0.000000 20 O 4.433373 5.039116 5.170652 1.300857 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 -0.437872 1.148305 1.816768 2 6 0 -1.223747 0.466213 1.495164 3 1 0 -1.243566 -0.398563 2.160207 4 1 0 -2.174455 0.988262 1.574699 5 6 0 -0.991479 0.031510 0.061116 6 1 0 -0.886803 0.910367 -0.581367 7 6 0 0.207402 -0.892138 -0.121319 8 1 0 0.241179 -1.232969 -1.157967 9 1 0 0.060794 -1.777128 0.502641 10 6 0 1.557033 -0.293818 0.238144 11 1 0 1.547019 0.150821 1.231929 12 6 0 2.689711 -1.287317 0.095644 13 1 0 2.730190 -1.684232 -0.918673 14 1 0 2.534831 -2.118394 0.782215 15 1 0 3.645042 -0.819942 0.326821 16 8 0 -2.077279 -0.756068 -0.431062 17 8 0 -3.236610 0.065436 -0.498515 18 1 0 -3.297902 0.230196 -1.444854 19 8 0 1.863979 0.799026 -0.680649 20 8 0 1.430912 1.948678 -0.252887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6696436 0.8704644 0.7793239 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 495.2105716190 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 = 495.1985428881 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r012.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) = -497.865058692 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.93378574D+02 **** Warning!!: The largest beta MO coefficient is 0.92960922D+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= 6.52D+01 1.46D+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= 9.34D+00 3.25D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.80D-01 1.20D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-02 1.65D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-04 1.55D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.95D-06 9.15D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.02D-08 9.01D-06. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-10 7.65D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-12 9.64D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-14 1.11D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 473 with 63 vectors. Isotropic polarizability for W= 0.000000 83.54 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 -- -19.37656 -19.32551 -19.31381 -19.31153 -10.36548 Alpha occ. eigenvalues -- -10.34669 -10.30419 -10.29822 -10.27434 -1.31147 Alpha occ. eigenvalues -- -1.23846 -1.02471 -0.99877 -0.89147 -0.85005 Alpha occ. eigenvalues -- -0.80424 -0.72732 -0.68973 -0.63670 -0.62500 Alpha occ. eigenvalues -- -0.60303 -0.58171 -0.57921 -0.56120 -0.52772 Alpha occ. eigenvalues -- -0.51347 -0.50155 -0.49351 -0.48361 -0.47565 Alpha occ. eigenvalues -- -0.45631 -0.44274 -0.42326 -0.38883 -0.37145 Alpha occ. eigenvalues -- -0.36914 -0.35804 Alpha virt. eigenvalues -- 0.02796 0.03363 0.03751 0.04269 0.05192 Alpha virt. eigenvalues -- 0.05595 0.06098 0.06636 0.06908 0.07672 Alpha virt. eigenvalues -- 0.08195 0.10272 0.10596 0.10871 0.11101 Alpha virt. eigenvalues -- 0.11246 0.11837 0.12408 0.12658 0.13232 Alpha virt. eigenvalues -- 0.13698 0.14298 0.14777 0.14994 0.15181 Alpha virt. eigenvalues -- 0.15473 0.15924 0.16223 0.17021 0.17777 Alpha virt. eigenvalues -- 0.18208 0.19000 0.19893 0.20210 0.20516 Alpha virt. eigenvalues -- 0.20878 0.21390 0.22224 0.22754 0.22910 Alpha virt. eigenvalues -- 0.24127 0.24215 0.24646 0.25210 0.25688 Alpha virt. eigenvalues -- 0.25906 0.26327 0.27104 0.27683 0.28002 Alpha virt. eigenvalues -- 0.28305 0.29409 0.29560 0.29980 0.30153 Alpha virt. eigenvalues -- 0.30811 0.31183 0.32327 0.32491 0.32903 Alpha virt. eigenvalues -- 0.33027 0.33943 0.34445 0.34973 0.35862 Alpha virt. eigenvalues -- 0.36005 0.36461 0.36986 0.37626 0.37912 Alpha virt. eigenvalues -- 0.38211 0.38676 0.39245 0.39908 0.40439 Alpha virt. eigenvalues -- 0.40598 0.41284 0.42055 0.42144 0.42399 Alpha virt. eigenvalues -- 0.43288 0.43465 0.43736 0.44216 0.44802 Alpha virt. eigenvalues -- 0.45147 0.45237 0.45935 0.46325 0.46782 Alpha virt. eigenvalues -- 0.47451 0.48059 0.48435 0.49051 0.49777 Alpha virt. eigenvalues -- 0.50220 0.50973 0.51392 0.52016 0.52424 Alpha virt. eigenvalues -- 0.53183 0.53915 0.54414 0.54921 0.55743 Alpha virt. eigenvalues -- 0.56496 0.56949 0.57202 0.58162 0.58949 Alpha virt. eigenvalues -- 0.59227 0.60171 0.60783 0.61432 0.61754 Alpha virt. eigenvalues -- 0.62690 0.63119 0.63666 0.63974 0.64982 Alpha virt. eigenvalues -- 0.65962 0.66559 0.67374 0.67606 0.68801 Alpha virt. eigenvalues -- 0.69527 0.70721 0.72061 0.73348 0.73906 Alpha virt. eigenvalues -- 0.74138 0.74864 0.75325 0.76336 0.76621 Alpha virt. eigenvalues -- 0.76997 0.78404 0.78967 0.79310 0.79598 Alpha virt. eigenvalues -- 0.80438 0.80862 0.81558 0.82294 0.82722 Alpha virt. eigenvalues -- 0.83192 0.84527 0.84651 0.85681 0.86174 Alpha virt. eigenvalues -- 0.86856 0.87374 0.87534 0.88636 0.89312 Alpha virt. eigenvalues -- 0.89844 0.90482 0.90958 0.91635 0.91910 Alpha virt. eigenvalues -- 0.92274 0.92567 0.93304 0.94478 0.95380 Alpha virt. eigenvalues -- 0.95615 0.95976 0.96790 0.97271 0.97993 Alpha virt. eigenvalues -- 0.98156 0.99200 1.00003 1.00643 1.01089 Alpha virt. eigenvalues -- 1.01489 1.02512 1.03516 1.03879 1.04500 Alpha virt. eigenvalues -- 1.05175 1.05840 1.06085 1.06989 1.07183 Alpha virt. eigenvalues -- 1.08581 1.08691 1.09455 1.09859 1.10888 Alpha virt. eigenvalues -- 1.11667 1.12031 1.13213 1.13307 1.14578 Alpha virt. eigenvalues -- 1.15098 1.15896 1.16691 1.17099 1.17715 Alpha virt. eigenvalues -- 1.18570 1.18977 1.19397 1.20578 1.20975 Alpha virt. eigenvalues -- 1.22409 1.22880 1.24311 1.24648 1.26675 Alpha virt. eigenvalues -- 1.27202 1.27225 1.28943 1.29285 1.30490 Alpha virt. eigenvalues -- 1.30566 1.30935 1.32018 1.33815 1.33956 Alpha virt. eigenvalues -- 1.34801 1.35246 1.36775 1.37283 1.38157 Alpha virt. eigenvalues -- 1.38931 1.39514 1.41104 1.41796 1.42078 Alpha virt. eigenvalues -- 1.44019 1.44628 1.45337 1.45916 1.46728 Alpha virt. eigenvalues -- 1.47905 1.48480 1.48969 1.50188 1.51015 Alpha virt. eigenvalues -- 1.51522 1.52030 1.52759 1.53390 1.54112 Alpha virt. eigenvalues -- 1.54877 1.55008 1.56685 1.56954 1.57273 Alpha virt. eigenvalues -- 1.58021 1.58661 1.59200 1.60265 1.61131 Alpha virt. eigenvalues -- 1.61864 1.62630 1.63138 1.64048 1.64775 Alpha virt. eigenvalues -- 1.65490 1.65932 1.66237 1.67573 1.68529 Alpha virt. eigenvalues -- 1.69400 1.70420 1.70717 1.71432 1.73059 Alpha virt. eigenvalues -- 1.73571 1.73881 1.75083 1.75581 1.76256 Alpha virt. eigenvalues -- 1.77458 1.78395 1.79374 1.80069 1.81043 Alpha virt. eigenvalues -- 1.82110 1.83406 1.83860 1.84258 1.85126 Alpha virt. eigenvalues -- 1.85745 1.86498 1.87281 1.87558 1.88858 Alpha virt. eigenvalues -- 1.90305 1.90588 1.92202 1.92368 1.94188 Alpha virt. eigenvalues -- 1.94940 1.96874 1.98198 1.98790 2.00530 Alpha virt. eigenvalues -- 2.00941 2.02492 2.03099 2.04118 2.04479 Alpha virt. eigenvalues -- 2.06972 2.08114 2.09182 2.09446 2.10361 Alpha virt. eigenvalues -- 2.11848 2.12386 2.12827 2.14536 2.15392 Alpha virt. eigenvalues -- 2.15767 2.17150 2.18377 2.18538 2.19527 Alpha virt. eigenvalues -- 2.20277 2.20963 2.21855 2.23785 2.25463 Alpha virt. eigenvalues -- 2.25713 2.26638 2.27265 2.28166 2.30102 Alpha virt. eigenvalues -- 2.31578 2.33690 2.34594 2.35193 2.36209 Alpha virt. eigenvalues -- 2.38422 2.39310 2.39527 2.40176 2.41958 Alpha virt. eigenvalues -- 2.43573 2.44596 2.45363 2.47239 2.47635 Alpha virt. eigenvalues -- 2.49569 2.50408 2.52234 2.53313 2.54689 Alpha virt. eigenvalues -- 2.57667 2.58771 2.60753 2.61709 2.63747 Alpha virt. eigenvalues -- 2.65075 2.65538 2.69005 2.70305 2.71897 Alpha virt. eigenvalues -- 2.73476 2.76071 2.76858 2.78464 2.79253 Alpha virt. eigenvalues -- 2.81836 2.83348 2.85685 2.87627 2.88485 Alpha virt. eigenvalues -- 2.92799 2.93821 2.95992 2.96632 2.97956 Alpha virt. eigenvalues -- 3.01372 3.03721 3.04745 3.06797 3.10116 Alpha virt. eigenvalues -- 3.12389 3.13415 3.15645 3.18508 3.21354 Alpha virt. eigenvalues -- 3.22279 3.22341 3.24136 3.27965 3.28822 Alpha virt. eigenvalues -- 3.29992 3.30746 3.32330 3.33176 3.33877 Alpha virt. eigenvalues -- 3.34870 3.36434 3.38741 3.40142 3.42267 Alpha virt. eigenvalues -- 3.43844 3.45321 3.45549 3.48094 3.48265 Alpha virt. eigenvalues -- 3.49689 3.51258 3.51787 3.53948 3.54654 Alpha virt. eigenvalues -- 3.56386 3.56713 3.58208 3.59286 3.61471 Alpha virt. eigenvalues -- 3.61614 3.62450 3.65015 3.65461 3.67708 Alpha virt. eigenvalues -- 3.69362 3.70021 3.70984 3.72004 3.73008 Alpha virt. eigenvalues -- 3.74403 3.76082 3.76944 3.77877 3.78781 Alpha virt. eigenvalues -- 3.80955 3.82050 3.83610 3.84378 3.85064 Alpha virt. eigenvalues -- 3.87492 3.91138 3.91995 3.92782 3.94198 Alpha virt. eigenvalues -- 3.95214 3.96331 3.96489 3.98192 4.00920 Alpha virt. eigenvalues -- 4.02588 4.03167 4.04878 4.05537 4.05670 Alpha virt. eigenvalues -- 4.07390 4.08462 4.10888 4.10903 4.11353 Alpha virt. eigenvalues -- 4.12226 4.12519 4.15413 4.16377 4.16946 Alpha virt. eigenvalues -- 4.19493 4.22208 4.23543 4.24653 4.26076 Alpha virt. eigenvalues -- 4.26891 4.28993 4.31863 4.34034 4.35066 Alpha virt. eigenvalues -- 4.36087 4.36807 4.39477 4.40422 4.43110 Alpha virt. eigenvalues -- 4.43548 4.44167 4.46665 4.48701 4.50495 Alpha virt. eigenvalues -- 4.52465 4.53685 4.53888 4.55678 4.57052 Alpha virt. eigenvalues -- 4.58944 4.59572 4.60908 4.62544 4.63713 Alpha virt. eigenvalues -- 4.65779 4.67932 4.69413 4.69727 4.70502 Alpha virt. eigenvalues -- 4.73241 4.75295 4.76134 4.76344 4.78049 Alpha virt. eigenvalues -- 4.81171 4.82062 4.83326 4.86977 4.89997 Alpha virt. eigenvalues -- 4.92809 4.93731 4.95394 4.96378 4.98100 Alpha virt. eigenvalues -- 4.99801 5.01829 5.02792 5.03841 5.05521 Alpha virt. eigenvalues -- 5.07259 5.08075 5.09658 5.11191 5.13367 Alpha virt. eigenvalues -- 5.14033 5.14743 5.16432 5.18731 5.20099 Alpha virt. eigenvalues -- 5.21015 5.23337 5.25475 5.26405 5.27936 Alpha virt. eigenvalues -- 5.28280 5.29342 5.31260 5.32040 5.34206 Alpha virt. eigenvalues -- 5.35813 5.38623 5.42157 5.43135 5.45352 Alpha virt. eigenvalues -- 5.50963 5.53002 5.54811 5.57138 5.57818 Alpha virt. eigenvalues -- 5.59456 5.63168 5.66179 5.68543 5.71055 Alpha virt. eigenvalues -- 5.78363 5.79407 5.81173 5.86281 5.88002 Alpha virt. eigenvalues -- 5.88343 5.91621 5.93600 5.95451 5.96142 Alpha virt. eigenvalues -- 6.00795 6.02082 6.04867 6.08466 6.10788 Alpha virt. eigenvalues -- 6.14415 6.21255 6.24338 6.26326 6.28899 Alpha virt. eigenvalues -- 6.32281 6.33070 6.34808 6.42411 6.43506 Alpha virt. eigenvalues -- 6.46680 6.47048 6.48949 6.50517 6.54831 Alpha virt. eigenvalues -- 6.58221 6.58657 6.62376 6.64131 6.64771 Alpha virt. eigenvalues -- 6.65730 6.67475 6.68478 6.72728 6.76220 Alpha virt. eigenvalues -- 6.80086 6.82413 6.83284 6.90286 6.91503 Alpha virt. eigenvalues -- 6.94241 6.95667 6.97314 7.01528 7.02672 Alpha virt. eigenvalues -- 7.04356 7.08031 7.11177 7.14429 7.18610 Alpha virt. eigenvalues -- 7.19663 7.24300 7.27471 7.27726 7.33483 Alpha virt. eigenvalues -- 7.40846 7.46940 7.48867 7.64388 7.75251 Alpha virt. eigenvalues -- 7.80893 7.83647 7.92704 8.24264 8.33976 Alpha virt. eigenvalues -- 8.36903 13.76071 14.80941 15.25719 15.49565 Alpha virt. eigenvalues -- 17.45612 17.54134 17.64522 18.12419 19.08573 Beta occ. eigenvalues -- -19.36746 -19.31377 -19.31153 -19.30880 -10.36580 Beta occ. eigenvalues -- -10.34668 -10.30391 -10.29815 -10.27435 -1.28291 Beta occ. eigenvalues -- -1.23841 -1.02412 -0.97459 -0.88006 -0.84309 Beta occ. eigenvalues -- -0.80364 -0.72337 -0.68677 -0.62727 -0.61525 Beta occ. eigenvalues -- -0.59103 -0.57839 -0.55671 -0.54655 -0.51830 Beta occ. eigenvalues -- -0.50589 -0.49782 -0.48663 -0.48232 -0.46474 Beta occ. eigenvalues -- -0.44976 -0.43658 -0.42128 -0.38859 -0.36105 Beta occ. eigenvalues -- -0.35133 Beta virt. eigenvalues -- -0.03477 0.02805 0.03369 0.03773 0.04291 Beta virt. eigenvalues -- 0.05191 0.05654 0.06111 0.06651 0.06912 Beta virt. eigenvalues -- 0.07685 0.08217 0.10279 0.10636 0.10892 Beta virt. eigenvalues -- 0.11203 0.11273 0.11901 0.12423 0.12700 Beta virt. eigenvalues -- 0.13234 0.13735 0.14333 0.14892 0.15165 Beta virt. eigenvalues -- 0.15203 0.15629 0.15934 0.16245 0.17028 Beta virt. eigenvalues -- 0.17854 0.18339 0.19170 0.19941 0.20349 Beta virt. eigenvalues -- 0.20683 0.20965 0.21486 0.22497 0.22806 Beta virt. eigenvalues -- 0.22985 0.24248 0.24443 0.24803 0.25234 Beta virt. eigenvalues -- 0.25785 0.25911 0.26455 0.27252 0.27699 Beta virt. eigenvalues -- 0.28226 0.28387 0.29478 0.29680 0.30072 Beta virt. eigenvalues -- 0.30167 0.30978 0.31184 0.32348 0.32571 Beta virt. eigenvalues -- 0.32944 0.33156 0.33964 0.34479 0.34976 Beta virt. eigenvalues -- 0.35884 0.36050 0.36520 0.37029 0.37645 Beta virt. eigenvalues -- 0.37955 0.38283 0.38739 0.39316 0.39945 Beta virt. eigenvalues -- 0.40483 0.40668 0.41319 0.42055 0.42155 Beta virt. eigenvalues -- 0.42462 0.43313 0.43485 0.43770 0.44312 Beta virt. eigenvalues -- 0.44844 0.45189 0.45251 0.45979 0.46328 Beta virt. eigenvalues -- 0.46847 0.47478 0.48059 0.48472 0.49095 Beta virt. eigenvalues -- 0.49788 0.50236 0.51014 0.51435 0.52031 Beta virt. eigenvalues -- 0.52454 0.53193 0.53948 0.54429 0.54948 Beta virt. eigenvalues -- 0.55765 0.56566 0.57073 0.57215 0.58190 Beta virt. eigenvalues -- 0.59027 0.59251 0.60199 0.60806 0.61472 Beta virt. eigenvalues -- 0.61840 0.62769 0.63172 0.63759 0.63981 Beta virt. eigenvalues -- 0.65071 0.66012 0.66601 0.67426 0.67674 Beta virt. eigenvalues -- 0.68874 0.69539 0.70815 0.72097 0.73393 Beta virt. eigenvalues -- 0.73927 0.74190 0.74969 0.75376 0.76404 Beta virt. eigenvalues -- 0.76745 0.77094 0.78479 0.79003 0.79500 Beta virt. eigenvalues -- 0.79698 0.80500 0.80924 0.81590 0.82513 Beta virt. eigenvalues -- 0.82740 0.83242 0.84542 0.84769 0.85751 Beta virt. eigenvalues -- 0.86242 0.87017 0.87404 0.87700 0.88745 Beta virt. eigenvalues -- 0.89388 0.89923 0.90524 0.91122 0.91692 Beta virt. eigenvalues -- 0.92020 0.92318 0.92645 0.93404 0.94512 Beta virt. eigenvalues -- 0.95458 0.95716 0.96028 0.96871 0.97340 Beta virt. eigenvalues -- 0.98066 0.98224 0.99248 1.00074 1.00676 Beta virt. eigenvalues -- 1.01177 1.01512 1.02568 1.03611 1.03942 Beta virt. eigenvalues -- 1.04605 1.05251 1.06003 1.06252 1.07125 Beta virt. eigenvalues -- 1.07222 1.08718 1.08746 1.09480 1.09926 Beta virt. eigenvalues -- 1.10907 1.11766 1.12047 1.13239 1.13316 Beta virt. eigenvalues -- 1.14656 1.15178 1.15976 1.16733 1.17134 Beta virt. eigenvalues -- 1.17722 1.18641 1.19008 1.19451 1.20629 Beta virt. eigenvalues -- 1.21053 1.22497 1.23006 1.24461 1.24746 Beta virt. eigenvalues -- 1.26702 1.27233 1.27354 1.29003 1.29364 Beta virt. eigenvalues -- 1.30575 1.30629 1.30969 1.32033 1.33920 Beta virt. eigenvalues -- 1.34019 1.34824 1.35360 1.36865 1.37323 Beta virt. eigenvalues -- 1.38219 1.39027 1.39597 1.41165 1.41811 Beta virt. eigenvalues -- 1.42116 1.44132 1.44707 1.45414 1.46083 Beta virt. eigenvalues -- 1.46818 1.47999 1.48536 1.49055 1.50289 Beta virt. eigenvalues -- 1.51071 1.51614 1.52115 1.52797 1.53559 Beta virt. eigenvalues -- 1.54219 1.54911 1.55087 1.56733 1.56996 Beta virt. eigenvalues -- 1.57283 1.58037 1.58722 1.59270 1.60303 Beta virt. eigenvalues -- 1.61164 1.61919 1.62723 1.63223 1.64095 Beta virt. eigenvalues -- 1.64868 1.65527 1.66005 1.66283 1.67630 Beta virt. eigenvalues -- 1.68597 1.69461 1.70453 1.70845 1.71477 Beta virt. eigenvalues -- 1.73168 1.73648 1.74017 1.75183 1.75632 Beta virt. eigenvalues -- 1.76305 1.77499 1.78463 1.79459 1.80163 Beta virt. eigenvalues -- 1.81188 1.82187 1.83510 1.83944 1.84319 Beta virt. eigenvalues -- 1.85210 1.85798 1.86574 1.87339 1.87641 Beta virt. eigenvalues -- 1.88916 1.90456 1.90700 1.92285 1.92458 Beta virt. eigenvalues -- 1.94242 1.95040 1.97049 1.98349 1.98927 Beta virt. eigenvalues -- 2.00793 2.01160 2.02629 2.03206 2.04192 Beta virt. eigenvalues -- 2.04699 2.07038 2.08385 2.09484 2.09536 Beta virt. eigenvalues -- 2.10482 2.12064 2.12528 2.13092 2.14943 Beta virt. eigenvalues -- 2.15858 2.16196 2.17802 2.18653 2.18922 Beta virt. eigenvalues -- 2.19678 2.20949 2.21102 2.22030 2.24213 Beta virt. eigenvalues -- 2.25551 2.26175 2.27150 2.27863 2.28359 Beta virt. eigenvalues -- 2.30325 2.31761 2.33889 2.34924 2.35473 Beta virt. eigenvalues -- 2.36317 2.38636 2.39567 2.39742 2.40302 Beta virt. eigenvalues -- 2.42287 2.43711 2.44981 2.45756 2.47604 Beta virt. eigenvalues -- 2.48016 2.49663 2.50702 2.52617 2.53491 Beta virt. eigenvalues -- 2.54873 2.58226 2.59075 2.60977 2.61932 Beta virt. eigenvalues -- 2.63928 2.65253 2.65712 2.69232 2.70395 Beta virt. eigenvalues -- 2.72131 2.73738 2.76328 2.76935 2.78734 Beta virt. eigenvalues -- 2.79669 2.82030 2.83682 2.85977 2.87864 Beta virt. eigenvalues -- 2.88874 2.93214 2.93995 2.96110 2.96888 Beta virt. eigenvalues -- 2.98158 3.01693 3.04027 3.05103 3.06996 Beta virt. eigenvalues -- 3.10251 3.12430 3.13526 3.15713 3.18871 Beta virt. eigenvalues -- 3.21593 3.22418 3.22716 3.24294 3.28164 Beta virt. eigenvalues -- 3.29028 3.30043 3.30992 3.32690 3.33455 Beta virt. eigenvalues -- 3.34055 3.35353 3.36727 3.38821 3.40364 Beta virt. eigenvalues -- 3.42490 3.43864 3.45355 3.45707 3.48178 Beta virt. eigenvalues -- 3.48365 3.49769 3.51310 3.51941 3.54006 Beta virt. eigenvalues -- 3.54728 3.56433 3.56807 3.58243 3.59325 Beta virt. eigenvalues -- 3.61520 3.61694 3.62541 3.65099 3.65589 Beta virt. eigenvalues -- 3.67757 3.69423 3.70071 3.71051 3.72021 Beta virt. eigenvalues -- 3.73057 3.74449 3.76109 3.77003 3.77910 Beta virt. eigenvalues -- 3.78846 3.81008 3.82085 3.83646 3.84427 Beta virt. eigenvalues -- 3.85122 3.87563 3.91232 3.92077 3.92830 Beta virt. eigenvalues -- 3.94245 3.95254 3.96394 3.96545 3.98226 Beta virt. eigenvalues -- 4.01026 4.02615 4.03312 4.04917 4.05588 Beta virt. eigenvalues -- 4.05822 4.07503 4.08549 4.10931 4.10997 Beta virt. eigenvalues -- 4.11475 4.12279 4.12554 4.15561 4.16441 Beta virt. eigenvalues -- 4.16991 4.19575 4.22358 4.23613 4.24937 Beta virt. eigenvalues -- 4.26259 4.26971 4.29133 4.31935 4.34344 Beta virt. eigenvalues -- 4.35278 4.36275 4.37377 4.39584 4.40624 Beta virt. eigenvalues -- 4.43390 4.43781 4.44332 4.47031 4.48962 Beta virt. eigenvalues -- 4.51357 4.52552 4.53872 4.54469 4.55802 Beta virt. eigenvalues -- 4.57296 4.59094 4.59653 4.61432 4.62732 Beta virt. eigenvalues -- 4.63805 4.65868 4.68121 4.69520 4.70002 Beta virt. eigenvalues -- 4.71116 4.73418 4.75774 4.76339 4.76860 Beta virt. eigenvalues -- 4.78321 4.81333 4.82090 4.83566 4.87119 Beta virt. eigenvalues -- 4.90295 4.92863 4.93863 4.95609 4.96472 Beta virt. eigenvalues -- 4.98277 4.99976 5.01912 5.02913 5.03891 Beta virt. eigenvalues -- 5.05572 5.07354 5.08184 5.09747 5.11251 Beta virt. eigenvalues -- 5.13423 5.14118 5.14797 5.16478 5.18818 Beta virt. eigenvalues -- 5.20188 5.21142 5.23380 5.25556 5.26474 Beta virt. eigenvalues -- 5.27983 5.28347 5.29381 5.31402 5.32127 Beta virt. eigenvalues -- 5.34258 5.35861 5.38683 5.42219 5.43214 Beta virt. eigenvalues -- 5.45419 5.51043 5.53046 5.54843 5.57229 Beta virt. eigenvalues -- 5.57867 5.59539 5.63206 5.66213 5.68852 Beta virt. eigenvalues -- 5.71144 5.78609 5.79818 5.81291 5.86419 Beta virt. eigenvalues -- 5.88186 5.89130 5.92006 5.93993 5.95958 Beta virt. eigenvalues -- 5.97087 6.01429 6.02161 6.05245 6.08976 Beta virt. eigenvalues -- 6.10944 6.14526 6.23273 6.25512 6.28938 Beta virt. eigenvalues -- 6.29626 6.32886 6.33543 6.37677 6.42955 Beta virt. eigenvalues -- 6.43960 6.47049 6.47697 6.49653 6.51761 Beta virt. eigenvalues -- 6.57040 6.58507 6.59245 6.62579 6.65128 Beta virt. eigenvalues -- 6.65809 6.67101 6.67601 6.69295 6.74752 Beta virt. eigenvalues -- 6.76364 6.80431 6.87068 6.88271 6.90402 Beta virt. eigenvalues -- 6.93488 6.94443 6.95717 6.99324 7.02280 Beta virt. eigenvalues -- 7.04948 7.05489 7.08282 7.11863 7.17372 Beta virt. eigenvalues -- 7.19325 7.22123 7.25528 7.27603 7.30228 Beta virt. eigenvalues -- 7.33965 7.41996 7.47112 7.51658 7.64445 Beta virt. eigenvalues -- 7.75281 7.81419 7.84054 7.94028 8.24270 Beta virt. eigenvalues -- 8.34986 8.36927 13.78854 14.80947 15.27144 Beta virt. eigenvalues -- 15.49579 17.45619 17.54146 17.64534 18.12425 Beta virt. eigenvalues -- 19.08593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412569 0.321419 -0.030104 -0.041935 0.067886 0.003302 2 C 0.321419 6.112699 0.370768 0.471316 -0.179572 -0.142903 3 H -0.030104 0.370768 0.390813 0.014983 -0.012198 -0.007512 4 H -0.041935 0.471316 0.014983 0.432412 -0.072633 -0.047712 5 C 0.067886 -0.179572 -0.012198 -0.072633 5.920715 0.248316 6 H 0.003302 -0.142903 -0.007512 -0.047712 0.248316 0.753715 7 C 0.000614 0.112942 0.010674 -0.000122 -0.088238 -0.058974 8 H 0.006531 0.028748 0.003625 0.001218 -0.123965 -0.051758 9 H 0.001603 -0.079771 -0.030723 -0.007231 -0.045455 0.055901 10 C -0.017864 -0.039031 -0.011954 0.000363 -0.051954 0.036041 11 H -0.007092 0.009994 0.002998 0.004758 0.010813 -0.015221 12 C -0.001578 -0.010819 0.003993 -0.001771 0.013963 0.004839 13 H -0.000577 -0.001023 0.000024 -0.000104 0.015009 0.000696 14 H 0.000795 0.002866 0.001250 -0.000098 0.000683 -0.001670 15 H -0.000398 -0.001127 0.000004 -0.000028 -0.002040 0.000593 16 O -0.011847 0.062773 0.016899 0.029218 -0.153252 -0.013596 17 O 0.007078 0.055030 -0.001931 -0.033497 -0.133392 -0.003043 18 H -0.002427 -0.007332 0.000303 0.001019 0.005564 0.032439 19 O -0.002126 0.009543 0.000092 -0.000793 -0.003133 0.004756 20 O -0.003695 -0.000696 0.001152 0.000588 -0.018323 -0.001634 7 8 9 10 11 12 1 H 0.000614 0.006531 0.001603 -0.017864 -0.007092 -0.001578 2 C 0.112942 0.028748 -0.079771 -0.039031 0.009994 -0.010819 3 H 0.010674 0.003625 -0.030723 -0.011954 0.002998 0.003993 4 H -0.000122 0.001218 -0.007231 0.000363 0.004758 -0.001771 5 C -0.088238 -0.123965 -0.045455 -0.051954 0.010813 0.013963 6 H -0.058974 -0.051758 0.055901 0.036041 -0.015221 0.004839 7 C 5.902264 0.531232 0.177118 -0.182485 -0.000691 0.033030 8 H 0.531232 0.643227 -0.141397 -0.112236 0.031679 -0.062143 9 H 0.177118 -0.141397 0.703129 0.102306 -0.041624 0.021411 10 C -0.182485 -0.112236 0.102306 5.943681 0.322520 -0.428321 11 H -0.000691 0.031679 -0.041624 0.322520 0.621785 -0.149713 12 C 0.033030 -0.062143 0.021411 -0.428321 -0.149713 6.424254 13 H -0.034233 -0.038048 0.009372 -0.048068 -0.016049 0.431967 14 H 0.016179 0.004229 -0.020076 -0.007746 0.012314 0.374946 15 H 0.000158 -0.005467 0.004004 -0.062969 -0.033507 0.471089 16 O -0.042057 0.013702 -0.000556 -0.003087 -0.004953 -0.004561 17 O -0.019030 -0.000044 -0.007313 0.004840 0.001141 -0.000345 18 H -0.006148 -0.002522 -0.000673 0.000026 0.000346 0.000142 19 O 0.126637 0.007952 -0.005576 -0.135538 -0.110727 0.058935 20 O 0.003858 0.003122 0.001016 -0.034851 -0.025016 0.008018 13 14 15 16 17 18 1 H -0.000577 0.000795 -0.000398 -0.011847 0.007078 -0.002427 2 C -0.001023 0.002866 -0.001127 0.062773 0.055030 -0.007332 3 H 0.000024 0.001250 0.000004 0.016899 -0.001931 0.000303 4 H -0.000104 -0.000098 -0.000028 0.029218 -0.033497 0.001019 5 C 0.015009 0.000683 -0.002040 -0.153252 -0.133392 0.005564 6 H 0.000696 -0.001670 0.000593 -0.013596 -0.003043 0.032439 7 C -0.034233 0.016179 0.000158 -0.042057 -0.019030 -0.006148 8 H -0.038048 0.004229 -0.005467 0.013702 -0.000044 -0.002522 9 H 0.009372 -0.020076 0.004004 -0.000556 -0.007313 -0.000673 10 C -0.048068 -0.007746 -0.062969 -0.003087 0.004840 0.000026 11 H -0.016049 0.012314 -0.033507 -0.004953 0.001141 0.000346 12 C 0.431967 0.374946 0.471089 -0.004561 -0.000345 0.000142 13 H 0.417735 -0.006412 -0.005887 -0.000686 0.000114 0.000069 14 H -0.006412 0.357762 -0.005379 -0.000423 -0.000067 0.000024 15 H -0.005887 -0.005379 0.388190 0.000316 -0.000017 -0.000024 16 O -0.000686 -0.000423 0.000316 8.748150 -0.153355 0.020935 17 O 0.000114 -0.000067 -0.000017 -0.153355 8.413936 0.187542 18 H 0.000069 0.000024 -0.000024 0.020935 0.187542 0.604401 19 O 0.019048 -0.005955 0.023593 0.000981 0.000168 0.000217 20 O -0.001393 -0.001747 -0.001506 0.002883 -0.000377 0.000220 19 20 1 H -0.002126 -0.003695 2 C 0.009543 -0.000696 3 H 0.000092 0.001152 4 H -0.000793 0.000588 5 C -0.003133 -0.018323 6 H 0.004756 -0.001634 7 C 0.126637 0.003858 8 H 0.007952 0.003122 9 H -0.005576 0.001016 10 C -0.135538 -0.034851 11 H -0.110727 -0.025016 12 C 0.058935 0.008018 13 H 0.019048 -0.001393 14 H -0.005955 -0.001747 15 H 0.023593 -0.001506 16 O 0.000981 0.002883 17 O 0.000168 -0.000377 18 H 0.000217 0.000220 19 O 8.595572 -0.305337 20 O -0.305337 8.746641 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001038 0.001171 -0.000134 -0.000102 -0.000727 -0.000780 2 C 0.001171 -0.000780 -0.000869 -0.000918 -0.000849 -0.000485 3 H -0.000134 -0.000869 -0.000105 -0.000243 0.000641 0.000428 4 H -0.000102 -0.000918 -0.000243 0.001609 -0.001120 0.000319 5 C -0.000727 -0.000849 0.000641 -0.001120 0.016223 0.001705 6 H -0.000780 -0.000485 0.000428 0.000319 0.001705 0.002246 7 C 0.000227 -0.003253 -0.001071 -0.000871 -0.009486 -0.006060 8 H -0.000423 -0.002481 0.000068 -0.000247 0.006809 0.003568 9 H 0.000445 0.002573 0.000284 0.000566 -0.002681 -0.001448 10 C -0.001046 -0.000308 0.000870 0.000810 0.003601 0.001931 11 H 0.001086 0.004168 0.000588 0.000259 -0.003905 -0.001227 12 C 0.000342 0.001832 -0.000081 0.000034 -0.006385 -0.001522 13 H 0.000081 0.000353 0.000030 0.000014 -0.001097 -0.000297 14 H -0.000146 -0.000543 -0.000056 -0.000019 0.001314 0.000236 15 H 0.000058 0.000223 -0.000026 0.000009 -0.000692 -0.000159 16 O 0.000110 -0.000400 -0.000291 -0.000072 -0.001894 -0.000399 17 O -0.000016 0.000209 0.000008 0.000048 -0.000382 -0.000093 18 H 0.000010 -0.000080 -0.000009 -0.000059 -0.000062 0.000142 19 O -0.000257 -0.001566 0.000046 -0.000003 0.008522 0.005022 20 O -0.000299 -0.000769 -0.000313 -0.000332 -0.004408 -0.004097 7 8 9 10 11 12 1 H 0.000227 -0.000423 0.000445 -0.001046 0.001086 0.000342 2 C -0.003253 -0.002481 0.002573 -0.000308 0.004168 0.001832 3 H -0.001071 0.000068 0.000284 0.000870 0.000588 -0.000081 4 H -0.000871 -0.000247 0.000566 0.000810 0.000259 0.000034 5 C -0.009486 0.006809 -0.002681 0.003601 -0.003905 -0.006385 6 H -0.006060 0.003568 -0.001448 0.001931 -0.001227 -0.001522 7 C 0.003879 -0.025412 0.021236 0.008297 0.011992 0.017157 8 H -0.025412 0.002306 0.008006 0.012741 0.000407 -0.006664 9 H 0.021236 0.008006 -0.013250 -0.011412 -0.004006 -0.000707 10 C 0.008297 0.012741 -0.011412 0.062570 0.000378 -0.060758 11 H 0.011992 0.000407 -0.004006 0.000378 -0.000316 -0.004937 12 C 0.017157 -0.006664 -0.000707 -0.060758 -0.004937 0.045787 13 H 0.005442 0.000940 -0.001768 -0.002093 -0.000003 -0.000235 14 H -0.006965 0.000073 0.001576 0.012024 0.001554 -0.007024 15 H 0.002511 -0.001193 0.000362 -0.027251 -0.000931 0.017620 16 O 0.001092 -0.001515 0.000955 0.000561 0.000587 0.000407 17 O -0.000167 -0.000102 0.000119 0.000123 0.000003 0.000001 18 H 0.000043 0.000054 -0.000073 -0.000115 0.000003 0.000020 19 O -0.022986 0.010180 -0.000096 -0.035778 -0.003579 0.015864 20 O 0.007239 -0.004786 0.000988 0.024178 -0.004113 -0.004038 13 14 15 16 17 18 1 H 0.000081 -0.000146 0.000058 0.000110 -0.000016 0.000010 2 C 0.000353 -0.000543 0.000223 -0.000400 0.000209 -0.000080 3 H 0.000030 -0.000056 -0.000026 -0.000291 0.000008 -0.000009 4 H 0.000014 -0.000019 0.000009 -0.000072 0.000048 -0.000059 5 C -0.001097 0.001314 -0.000692 -0.001894 -0.000382 -0.000062 6 H -0.000297 0.000236 -0.000159 -0.000399 -0.000093 0.000142 7 C 0.005442 -0.006965 0.002511 0.001092 -0.000167 0.000043 8 H 0.000940 0.000073 -0.001193 -0.001515 -0.000102 0.000054 9 H -0.001768 0.001576 0.000362 0.000955 0.000119 -0.000073 10 C -0.002093 0.012024 -0.027251 0.000561 0.000123 -0.000115 11 H -0.000003 0.001554 -0.000931 0.000587 0.000003 0.000003 12 C -0.000235 -0.007024 0.017620 0.000407 0.000001 0.000020 13 H -0.002574 0.001204 0.000509 0.000108 0.000006 0.000001 14 H 0.001204 0.001358 -0.003848 -0.000116 -0.000006 0.000000 15 H 0.000509 -0.003848 0.007647 0.000039 0.000001 0.000002 16 O 0.000108 -0.000116 0.000039 0.002248 -0.000017 0.000047 17 O 0.000006 -0.000006 0.000001 -0.000017 0.000224 0.000017 18 H 0.000001 0.000000 0.000002 0.000047 0.000017 0.000073 19 O -0.000684 -0.001021 0.009205 -0.001322 -0.000072 -0.000052 20 O -0.000490 0.000637 -0.001588 0.000376 0.000095 0.000065 19 20 1 H -0.000257 -0.000299 2 C -0.001566 -0.000769 3 H 0.000046 -0.000313 4 H -0.000003 -0.000332 5 C 0.008522 -0.004408 6 H 0.005022 -0.004097 7 C -0.022986 0.007239 8 H 0.010180 -0.004786 9 H -0.000096 0.000988 10 C -0.035778 0.024178 11 H -0.003579 -0.004113 12 C 0.015864 -0.004038 13 H -0.000684 -0.000490 14 H -0.001021 0.000637 15 H 0.009205 -0.001588 16 O -0.001322 0.000376 17 O -0.000072 0.000095 18 H -0.000052 0.000065 19 O 0.483373 -0.168131 20 O -0.168131 0.858045 Mulliken charges and spin densities: 1 2 1 H 0.297847 0.000638 2 C -1.095824 -0.002771 3 H 0.276844 -0.000234 4 H 0.250049 -0.000317 5 C 0.601205 0.005128 6 H 0.203425 -0.000968 7 C -0.482729 0.002844 8 H 0.262314 0.002330 9 H 0.304535 0.001669 10 C 0.726327 -0.010675 11 H 0.386247 -0.001993 12 C -1.187336 0.006714 13 H 0.258446 -0.000554 14 H 0.278525 0.000231 15 H 0.230402 0.002499 16 O -0.507484 0.000503 17 O -0.317438 -0.000001 18 H 0.165878 0.000029 19 O -0.278310 0.296668 20 O -0.372923 0.698260 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.271084 -0.002684 5 C 0.804630 0.004160 7 C 0.084120 0.006843 10 C 1.112574 -0.012669 12 C -0.419964 0.008890 16 O -0.507484 0.000503 17 O -0.151560 0.000028 19 O -0.278310 0.296668 20 O -0.372923 0.698260 APT charges: 1 1 H 0.014482 2 C -0.037313 3 H -0.005274 4 H 0.019302 5 C 0.454488 6 H -0.047639 7 C -0.015990 8 H -0.002541 9 H 0.002546 10 C 0.424355 11 H -0.016505 12 C 0.003528 13 H 0.008325 14 H 0.011239 15 H -0.001882 16 O -0.317860 17 O -0.313272 18 H 0.239464 19 O -0.300520 20 O -0.118932 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.008803 5 C 0.406849 7 C -0.015985 10 C 0.407850 12 C 0.021211 16 O -0.317860 17 O -0.073809 19 O -0.300520 20 O -0.118932 Electronic spatial extent (au): = 1534.8449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1641 Y= -1.6146 Z= 0.1174 Tot= 1.9940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7175 YY= -58.4781 ZZ= -51.1043 XY= -7.9371 XZ= 6.0268 YZ= -0.1106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2842 YY= -3.0448 ZZ= 4.3290 XY= -7.9371 XZ= 6.0268 YZ= -0.1106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2867 YYY= -2.1394 ZZZ= -13.0037 XYY= -4.3489 XXY= 4.1692 XXZ= -13.1110 XZZ= -13.8310 YZZ= 1.6216 YYZ= 0.8420 XYZ= 5.3223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.0130 YYYY= -387.7317 ZZZZ= -224.4383 XXXY= -20.0225 XXXZ= 72.0282 YYYX= 0.3406 YYYZ= -2.4099 ZZZX= 26.9777 ZZZY= -4.1789 XXYY= -287.7521 XXZZ= -215.9103 YYZZ= -98.5661 XXYZ= -4.6186 YYXZ= 4.7559 ZZXY= -1.1755 N-N= 4.951985428881D+02 E-N=-2.157329495625D+03 KE= 4.950158030762D+02 Exact polarizability: 93.430 -5.913 83.956 1.344 0.550 73.222 Approx polarizability: 87.997 -5.236 92.969 0.613 0.593 81.892 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05187 0.01851 0.01730 2 C(13) -0.00025 -0.27590 -0.09845 -0.09203 3 H(1) -0.00001 -0.03149 -0.01124 -0.01050 4 H(1) -0.00002 -0.06882 -0.02456 -0.02296 5 C(13) 0.00107 1.20480 0.42990 0.40188 6 H(1) 0.00043 1.94066 0.69248 0.64734 7 C(13) 0.01132 12.72621 4.54103 4.24501 8 H(1) 0.00005 0.21342 0.07615 0.07119 9 H(1) 0.00102 4.54915 1.62325 1.51743 10 C(13) -0.01021 -11.47729 -4.09538 -3.82841 11 H(1) 0.00134 5.97957 2.13366 1.99457 12 C(13) 0.00279 3.13932 1.12019 1.04717 13 H(1) -0.00012 -0.55248 -0.19714 -0.18429 14 H(1) 0.00011 0.50688 0.18087 0.16908 15 H(1) -0.00007 -0.30262 -0.10798 -0.10094 16 O(17) 0.00167 -1.01401 -0.36182 -0.33824 17 O(17) -0.00017 0.10346 0.03692 0.03451 18 H(1) 0.00000 -0.02016 -0.00719 -0.00673 19 O(17) 0.04190 -25.40057 -9.06355 -8.47272 20 O(17) 0.03938 -23.87388 -8.51879 -7.96347 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000953 -0.004080 0.003126 2 Atom 0.002088 -0.001696 -0.000392 3 Atom 0.000403 -0.000634 0.000231 4 Atom 0.002234 -0.001628 -0.000606 5 Atom 0.003868 -0.000029 -0.003839 6 Atom 0.012999 -0.004136 -0.008863 7 Atom 0.011229 0.002862 -0.014091 8 Atom -0.001985 0.005013 -0.003028 9 Atom -0.001564 0.003633 -0.002069 10 Atom -0.004833 0.010524 -0.005691 11 Atom -0.009912 0.002469 0.007443 12 Atom -0.004896 0.011668 -0.006772 13 Atom -0.002811 0.006693 -0.003882 14 Atom -0.002156 0.003540 -0.001384 15 Atom 0.001551 0.002283 -0.003834 16 Atom 0.002597 0.002251 -0.004848 17 Atom 0.003251 -0.001739 -0.001512 18 Atom 0.001804 -0.000859 -0.000945 19 Atom 1.084225 -0.770768 -0.313457 20 Atom 2.004565 -1.408121 -0.596444 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001699 -0.006789 -0.002071 2 Atom 0.002093 -0.003915 -0.001637 3 Atom 0.001489 -0.002104 -0.001376 4 Atom 0.000763 -0.002270 -0.000385 5 Atom 0.005984 -0.002492 -0.002312 6 Atom 0.007307 0.001308 0.000584 7 Atom 0.018821 -0.002821 -0.002080 8 Atom 0.006125 0.002066 0.003511 9 Atom 0.002682 -0.000744 -0.002894 10 Atom 0.002412 -0.003016 -0.011616 11 Atom 0.000424 -0.001913 -0.014488 12 Atom -0.006987 0.001086 -0.002731 13 Atom -0.003824 -0.000418 0.001568 14 Atom -0.001442 0.000493 -0.002458 15 Atom -0.006490 0.002844 -0.002922 16 Atom 0.006326 0.000050 -0.000995 17 Atom 0.001074 -0.000035 0.000142 18 Atom 0.000757 0.000657 0.000154 19 Atom 0.351169 0.998088 0.133559 20 Atom 0.627473 1.759962 0.301208 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.586 -0.923 -0.862 0.7185 0.2041 0.6649 1 H(1) Bbb -0.0046 -2.454 -0.876 -0.819 -0.2816 0.9595 0.0098 Bcc 0.0094 5.039 1.798 1.681 -0.6359 -0.1942 0.7469 Baa -0.0033 -0.439 -0.157 -0.146 0.5559 0.1168 0.8230 2 C(13) Bbb -0.0026 -0.351 -0.125 -0.117 -0.3375 0.9365 0.0951 Bcc 0.0059 0.790 0.282 0.263 0.7597 0.3306 -0.5600 Baa -0.0018 -0.959 -0.342 -0.320 0.7441 -0.1974 0.6383 3 H(1) Bbb -0.0016 -0.873 -0.312 -0.291 -0.1628 0.8730 0.4598 Bcc 0.0034 1.832 0.654 0.611 0.6479 0.4461 -0.6174 Baa -0.0019 -1.000 -0.357 -0.334 0.5036 -0.2882 0.8145 4 H(1) Bbb -0.0018 -0.937 -0.334 -0.313 0.0070 0.9441 0.3297 Bcc 0.0036 1.937 0.691 0.646 0.8639 0.1603 -0.4774 Baa -0.0050 -0.668 -0.238 -0.223 -0.1535 0.5647 0.8109 5 C(13) Bbb -0.0041 -0.552 -0.197 -0.184 0.6087 -0.5924 0.5278 Bcc 0.0091 1.220 0.435 0.407 0.7784 0.5746 -0.2527 Baa -0.0090 -4.776 -1.704 -1.593 -0.0388 -0.0620 0.9973 6 H(1) Bbb -0.0068 -3.641 -1.299 -1.215 -0.3481 0.9364 0.0447 Bcc 0.0158 8.417 3.003 2.807 0.9367 0.3454 0.0579 Baa -0.0144 -1.933 -0.690 -0.645 0.1077 0.0024 0.9942 7 C(13) Bbb -0.0122 -1.640 -0.585 -0.547 -0.6197 0.7821 0.0652 Bcc 0.0266 3.573 1.275 1.192 0.7774 0.6232 -0.0857 Baa -0.0055 -2.956 -1.055 -0.986 0.8673 -0.4974 -0.0179 8 H(1) Bbb -0.0043 -2.302 -0.822 -0.768 -0.1352 -0.2701 0.9533 Bcc 0.0099 5.259 1.876 1.754 0.4790 0.8244 0.3015 Baa -0.0034 -1.821 -0.650 -0.607 -0.3506 0.4669 0.8119 9 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.8692 -0.1605 0.4676 Bcc 0.0059 3.133 1.118 1.045 0.3487 0.8696 -0.3496 Baa -0.0121 -1.624 -0.580 -0.542 0.2223 0.4264 0.8768 10 C(13) Bbb -0.0050 -0.677 -0.242 -0.226 0.9619 -0.2428 -0.1258 Bcc 0.0172 2.302 0.821 0.768 0.1593 0.8713 -0.4641 Baa -0.0108 -5.760 -2.055 -1.921 0.7561 0.4715 0.4539 11 H(1) Bbb -0.0090 -4.781 -1.706 -1.595 0.6518 -0.6045 -0.4579 Bcc 0.0198 10.542 3.761 3.516 -0.0585 -0.6420 0.7644 Baa -0.0075 -1.003 -0.358 -0.334 0.9175 0.2972 -0.2643 12 C(13) Bbb -0.0072 -0.960 -0.343 -0.320 0.2055 0.2148 0.9548 Bcc 0.0146 1.963 0.700 0.655 -0.3405 0.9303 -0.1360 Baa -0.0043 -2.272 -0.811 -0.758 0.7138 0.3372 -0.6138 13 H(1) Bbb -0.0040 -2.134 -0.761 -0.712 0.6186 0.1071 0.7783 Bcc 0.0083 4.405 1.572 1.469 -0.3282 0.9353 0.1321 Baa -0.0025 -1.358 -0.485 -0.453 0.8202 0.3704 0.4359 14 H(1) Bbb -0.0023 -1.249 -0.446 -0.417 -0.5317 0.2124 0.8199 Bcc 0.0049 2.607 0.930 0.870 -0.2111 0.9043 -0.3711 Baa -0.0051 -2.707 -0.966 -0.903 -0.2818 0.1290 0.9508 15 H(1) Bbb -0.0046 -2.442 -0.871 -0.815 0.6979 0.7075 0.1109 Bcc 0.0097 5.149 1.837 1.718 -0.6584 0.6948 -0.2894 Baa -0.0053 0.382 0.136 0.128 -0.3024 0.3698 0.8785 16 O(17) Bbb -0.0035 0.253 0.090 0.084 0.6316 -0.6125 0.4753 Bcc 0.0088 -0.636 -0.227 -0.212 0.7139 0.6986 -0.0484 Baa -0.0020 0.145 0.052 0.048 -0.1938 0.9389 -0.2843 17 O(17) Bbb -0.0015 0.106 0.038 0.035 -0.0563 0.2786 0.9587 Bcc 0.0035 -0.251 -0.090 -0.084 0.9794 0.2019 -0.0012 Baa -0.0011 -0.587 -0.210 -0.196 -0.2914 0.3431 0.8930 18 H(1) Bbb -0.0011 -0.561 -0.200 -0.187 -0.1491 0.9058 -0.3967 Bcc 0.0022 1.148 0.410 0.383 0.9449 0.2487 0.2128 Baa -0.8738 63.227 22.561 21.090 -0.4265 0.6786 0.5980 19 O(17) Bbb -0.7873 56.968 20.327 19.002 0.2174 0.7187 -0.6605 Bcc 1.6611 -120.195 -42.889 -40.093 0.8780 0.1517 0.4541 Baa -1.5227 110.180 39.315 36.752 -0.2806 0.9318 0.2302 20 O(17) Bbb -1.4795 107.057 38.200 35.710 -0.3783 -0.3278 0.8657 Bcc 3.0022 -217.237 -77.515 -72.462 0.8821 0.1559 0.4445 --------------------------------------------------------------------------------- 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 --- -8.8920 0.0009 0.0011 0.0014 4.7330 7.0470 Low frequencies --- 60.3055 74.9694 95.6934 Diagonal vibrational polarizability: 42.8659844 44.5591229 27.4712481 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 -- 60.1934 74.9611 95.6677 Red. masses -- 4.0410 4.1319 7.4099 Frc consts -- 0.0086 0.0137 0.0400 IR Inten -- 3.8668 2.1724 3.2121 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.33 -0.33 0.01 -0.08 0.11 0.10 0.20 -0.12 2 6 0.06 0.25 -0.17 -0.05 0.02 0.06 0.10 0.16 -0.04 3 1 0.12 0.37 -0.02 -0.23 0.04 0.08 0.12 0.23 0.04 4 1 0.05 0.23 -0.21 0.01 0.15 -0.05 0.10 0.17 -0.07 5 6 -0.01 0.01 -0.11 0.02 -0.06 0.09 0.06 0.03 0.00 6 1 -0.05 -0.10 -0.26 0.11 -0.10 0.06 0.03 -0.03 -0.09 7 6 -0.02 -0.02 -0.03 0.00 -0.12 0.21 0.04 0.00 0.02 8 1 -0.01 -0.08 -0.01 -0.07 -0.31 0.27 0.04 -0.01 0.02 9 1 -0.06 0.02 0.02 0.06 0.00 0.39 0.00 0.01 0.03 10 6 -0.02 -0.04 -0.02 0.01 -0.01 -0.01 0.07 -0.08 0.04 11 1 0.00 -0.10 0.01 0.13 0.03 -0.03 0.12 -0.22 0.11 12 6 -0.02 -0.03 -0.11 0.06 0.06 -0.14 0.03 -0.09 -0.16 13 1 -0.02 0.08 -0.15 -0.03 0.07 -0.15 -0.01 0.08 -0.23 14 1 -0.03 -0.10 -0.19 0.20 0.05 -0.12 0.02 -0.20 -0.30 15 1 -0.02 -0.05 -0.06 0.06 0.13 -0.26 0.06 -0.17 -0.11 16 8 -0.03 -0.09 0.09 0.01 -0.01 0.05 0.03 0.00 0.11 17 8 -0.05 -0.13 0.03 0.11 0.11 -0.19 0.10 0.08 -0.11 18 1 -0.14 -0.31 0.00 0.25 0.02 -0.21 0.16 -0.10 -0.14 19 8 -0.04 0.03 0.05 -0.22 -0.02 -0.10 0.11 0.03 0.18 20 8 0.14 0.03 0.23 0.04 0.01 0.08 -0.51 -0.13 -0.02 4 5 6 A A A Frequencies -- 143.6961 150.6732 212.8833 Red. masses -- 3.0414 4.0423 1.0728 Frc consts -- 0.0370 0.0541 0.0286 IR Inten -- 3.9225 1.8068 0.3460 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.17 -0.20 -0.13 0.10 0.11 0.00 0.03 -0.02 2 6 0.18 -0.05 -0.01 -0.04 -0.03 0.15 0.02 0.01 -0.01 3 1 0.53 -0.01 0.06 0.16 -0.04 0.13 0.05 0.01 0.00 4 1 0.06 -0.29 0.14 -0.13 -0.19 0.23 0.00 -0.02 0.01 5 6 0.00 -0.09 -0.03 -0.07 0.05 0.12 0.01 0.01 -0.01 6 1 -0.08 -0.10 -0.06 -0.21 0.07 0.14 0.00 0.01 -0.01 7 6 -0.01 -0.07 -0.15 -0.03 0.14 -0.02 0.00 0.01 -0.02 8 1 0.03 0.06 -0.19 -0.07 0.26 -0.06 0.01 0.03 -0.02 9 1 0.01 -0.14 -0.25 0.01 0.06 -0.13 0.00 0.00 -0.03 10 6 -0.07 -0.01 -0.02 0.01 0.05 -0.02 0.01 0.00 -0.01 11 1 -0.19 0.00 -0.03 0.07 0.01 0.00 0.02 0.00 -0.01 12 6 0.03 0.08 0.13 -0.11 -0.08 -0.09 -0.02 -0.03 0.01 13 1 0.17 0.03 0.15 -0.23 -0.08 -0.09 -0.34 -0.48 0.17 14 1 0.02 0.10 0.15 -0.16 -0.07 -0.08 0.24 0.28 0.44 15 1 -0.04 0.17 0.21 -0.03 -0.20 -0.15 0.05 0.10 -0.52 16 8 -0.10 -0.05 0.13 -0.02 -0.06 0.17 0.01 0.00 -0.01 17 8 0.04 0.14 -0.08 -0.01 -0.08 -0.23 0.00 -0.01 0.00 18 1 0.06 -0.12 -0.12 0.12 -0.38 -0.29 0.02 0.03 0.00 19 8 -0.07 0.00 -0.02 0.14 0.04 0.01 -0.01 0.01 0.00 20 8 -0.01 0.01 0.03 0.11 0.05 -0.05 -0.02 -0.01 0.04 7 8 9 A A A Frequencies -- 227.9375 254.6814 275.3602 Red. masses -- 1.1334 1.2058 3.6895 Frc consts -- 0.0347 0.0461 0.1648 IR Inten -- 54.7890 50.7325 0.6344 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.32 0.14 0.24 -0.29 0.10 0.33 -0.19 0.15 2 6 -0.02 -0.02 -0.01 0.03 0.02 0.00 0.17 0.02 0.08 3 1 -0.41 -0.07 -0.09 -0.35 -0.01 -0.05 -0.01 -0.05 -0.02 4 1 0.16 0.31 -0.09 0.21 0.36 -0.07 0.29 0.23 0.17 5 6 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.07 0.13 0.03 6 1 -0.02 -0.02 -0.02 -0.03 -0.03 -0.02 0.07 0.17 0.08 7 6 0.01 0.00 -0.02 0.00 0.00 -0.05 -0.02 0.06 -0.05 8 1 0.01 0.02 -0.03 -0.01 0.05 -0.06 -0.04 0.15 -0.07 9 1 0.02 -0.01 -0.04 0.01 -0.03 -0.08 -0.11 0.03 -0.12 10 6 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.05 0.00 -0.02 11 1 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 12 6 0.02 0.01 0.01 0.01 0.01 0.02 -0.11 -0.07 0.09 13 1 0.01 -0.04 0.03 0.03 -0.02 0.03 0.02 -0.03 0.08 14 1 0.04 0.04 0.06 0.00 0.03 0.04 -0.35 -0.09 0.01 15 1 0.01 0.04 -0.03 -0.01 0.03 0.03 -0.10 -0.21 0.30 16 8 -0.02 -0.01 0.03 -0.04 -0.03 0.06 0.17 0.08 -0.04 17 8 0.01 0.06 0.01 -0.03 -0.04 -0.03 0.04 -0.13 -0.05 18 1 -0.38 -0.60 -0.08 0.43 0.57 0.04 -0.06 -0.27 -0.07 19 8 0.03 0.01 0.01 0.02 0.01 0.00 -0.19 -0.02 -0.09 20 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.02 0.06 10 11 12 A A A Frequencies -- 312.7358 342.3692 381.4387 Red. masses -- 3.5083 3.1085 2.8340 Frc consts -- 0.2022 0.2147 0.2429 IR Inten -- 1.0105 1.1894 3.2879 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.12 0.11 0.39 -0.18 -0.10 -0.06 0.03 0.05 2 6 -0.06 0.07 0.08 0.22 -0.04 0.03 -0.05 0.04 0.00 3 1 -0.03 0.06 0.07 0.25 -0.08 -0.01 -0.15 0.06 0.03 4 1 -0.11 0.00 0.06 0.32 0.10 0.27 -0.04 0.07 -0.11 5 6 -0.03 0.12 0.06 -0.03 0.01 -0.03 0.03 0.00 0.02 6 1 -0.04 0.15 0.10 0.04 0.02 0.00 0.02 0.01 0.03 7 6 -0.03 0.04 -0.07 -0.05 -0.05 0.10 -0.03 0.00 -0.10 8 1 -0.11 0.20 -0.13 0.02 -0.21 0.16 0.08 0.37 -0.22 9 1 -0.11 -0.04 -0.21 -0.08 0.05 0.24 -0.13 -0.21 -0.42 10 6 0.04 -0.10 -0.05 -0.04 -0.01 0.11 -0.12 -0.05 0.15 11 1 0.00 -0.09 -0.05 -0.01 -0.05 0.13 -0.17 -0.12 0.18 12 6 0.24 0.10 0.01 0.01 0.08 -0.06 -0.04 0.09 -0.07 13 1 0.40 0.09 0.02 -0.13 0.13 -0.09 -0.20 0.20 -0.12 14 1 0.45 0.09 0.04 0.22 0.03 -0.07 0.24 0.00 -0.12 15 1 0.09 0.39 0.03 -0.01 0.18 -0.22 -0.06 0.22 -0.26 16 8 -0.01 0.10 0.02 -0.06 0.06 -0.09 0.09 -0.02 0.01 17 8 -0.13 -0.07 -0.06 -0.15 -0.05 -0.07 0.12 0.00 0.04 18 1 -0.09 -0.09 -0.07 -0.19 -0.08 -0.08 0.09 -0.01 0.04 19 8 0.01 -0.11 -0.04 0.03 -0.03 0.11 -0.08 -0.10 0.12 20 8 0.00 -0.16 0.06 0.04 0.04 -0.08 0.06 0.03 -0.11 13 14 15 A A A Frequencies -- 461.8407 484.9778 515.3023 Red. masses -- 3.3558 2.5666 4.0967 Frc consts -- 0.4217 0.3557 0.6409 IR Inten -- 8.9987 6.4508 5.4967 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.18 -0.10 0.06 0.10 -0.14 0.26 -0.05 -0.29 2 6 0.00 0.12 0.14 0.00 0.07 0.06 0.05 0.04 0.04 3 1 -0.04 0.33 0.41 -0.03 0.24 0.27 0.12 0.15 0.19 4 1 0.05 0.23 0.00 0.05 0.17 -0.04 0.17 0.24 0.25 5 6 -0.01 -0.11 0.15 -0.02 -0.11 0.09 -0.16 -0.07 0.03 6 1 0.12 -0.08 0.22 0.02 -0.08 0.13 -0.30 -0.04 0.05 7 6 -0.09 -0.16 -0.04 0.11 0.00 -0.02 0.00 0.18 0.05 8 1 -0.32 -0.18 -0.04 0.23 0.38 -0.15 0.08 0.28 0.02 9 1 0.08 -0.15 0.02 0.16 -0.25 -0.37 0.07 0.09 -0.07 10 6 -0.11 -0.05 -0.16 0.13 0.00 0.09 0.01 0.13 0.04 11 1 -0.23 -0.11 -0.14 0.19 0.00 0.09 0.11 0.26 -0.02 12 6 -0.04 0.03 0.01 0.08 -0.12 0.01 -0.07 0.12 -0.01 13 1 0.13 -0.07 0.06 -0.01 -0.10 0.00 -0.15 0.22 -0.06 14 1 -0.05 0.10 0.08 -0.04 -0.12 -0.01 -0.03 0.06 -0.08 15 1 -0.12 0.15 0.09 0.16 -0.28 0.02 -0.06 0.10 -0.06 16 8 0.06 0.00 -0.13 -0.07 -0.01 -0.09 -0.03 -0.15 -0.15 17 8 0.05 -0.02 0.00 -0.09 0.02 -0.02 0.10 0.05 0.03 18 1 -0.10 -0.08 0.00 -0.16 -0.01 -0.02 -0.04 0.06 0.04 19 8 0.13 0.08 0.02 -0.10 0.03 -0.01 0.05 -0.10 -0.08 20 8 0.00 0.05 0.00 0.00 0.08 -0.04 0.00 -0.20 0.09 16 17 18 A A A Frequencies -- 587.3098 819.9633 861.3008 Red. masses -- 3.1996 2.6741 2.1869 Frc consts -- 0.6502 1.0593 0.9558 IR Inten -- 4.1016 4.2450 1.6406 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.10 0.13 0.07 -0.07 -0.17 -0.08 0.04 0.44 2 6 0.01 0.00 -0.02 0.00 -0.03 -0.09 -0.01 0.10 0.17 3 1 -0.13 0.06 0.06 0.08 -0.06 -0.13 -0.04 -0.07 -0.04 4 1 -0.06 -0.08 -0.33 0.02 -0.01 0.04 -0.07 -0.01 0.26 5 6 0.16 -0.08 0.04 -0.04 -0.01 0.02 0.00 0.07 -0.10 6 1 0.33 -0.08 0.06 0.16 -0.06 -0.03 -0.12 0.02 -0.18 7 6 0.13 -0.11 -0.03 -0.13 -0.07 0.12 0.05 -0.09 -0.11 8 1 0.23 0.04 -0.07 -0.01 0.43 -0.05 0.16 -0.36 -0.01 9 1 0.28 -0.19 -0.12 -0.27 -0.37 -0.35 -0.09 0.08 0.11 10 6 -0.01 0.13 0.03 -0.03 -0.07 0.12 0.00 -0.02 0.09 11 1 -0.09 0.24 -0.03 0.09 0.22 -0.02 -0.23 0.15 0.01 12 6 -0.16 0.13 -0.01 0.01 -0.03 0.04 0.02 -0.02 0.05 13 1 -0.35 0.22 -0.06 -0.12 0.19 -0.05 -0.31 0.23 -0.06 14 1 -0.20 0.08 -0.09 0.28 -0.21 -0.11 0.17 -0.21 -0.15 15 1 -0.07 -0.02 -0.11 -0.01 0.07 -0.10 0.12 -0.11 -0.19 16 8 0.00 0.11 0.05 0.02 0.05 0.03 -0.03 -0.07 -0.04 17 8 -0.13 -0.02 -0.03 0.02 -0.02 0.00 0.01 0.01 0.00 18 1 -0.05 -0.04 -0.04 0.03 -0.03 0.00 -0.03 0.04 0.01 19 8 0.06 -0.04 -0.04 0.10 0.12 -0.17 0.02 0.04 -0.07 20 8 -0.01 -0.12 0.05 -0.02 0.01 0.04 -0.01 0.00 0.02 19 20 21 A A A Frequencies -- 907.5170 913.8870 969.7131 Red. masses -- 1.7188 1.9789 1.8967 Frc consts -- 0.8340 0.9738 1.0508 IR Inten -- 2.3728 8.8157 5.7176 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.12 0.06 0.08 -0.03 -0.43 0.15 -0.13 -0.28 2 6 -0.06 0.06 0.02 -0.04 -0.07 -0.04 -0.09 0.01 0.01 3 1 0.16 -0.16 -0.25 0.01 0.15 0.24 0.15 0.01 0.02 4 1 -0.04 0.02 0.48 0.07 0.14 -0.05 0.02 0.14 0.41 5 6 -0.08 0.03 -0.05 -0.12 -0.04 0.01 -0.09 -0.01 -0.04 6 1 0.10 -0.10 -0.20 -0.14 0.12 0.20 -0.04 0.00 -0.03 7 6 -0.03 -0.14 0.03 -0.03 -0.03 -0.11 0.17 -0.01 -0.01 8 1 0.01 0.16 -0.07 -0.08 -0.32 -0.01 0.34 -0.11 0.03 9 1 -0.01 -0.31 -0.22 0.01 0.14 0.16 0.33 0.01 0.05 10 6 0.07 0.07 -0.04 0.03 0.08 0.03 -0.02 -0.09 0.00 11 1 0.13 0.02 -0.02 -0.21 0.16 -0.01 0.06 -0.16 0.04 12 6 0.02 0.07 -0.04 0.08 -0.01 0.04 -0.10 -0.03 -0.01 13 1 -0.02 -0.15 0.05 -0.28 0.12 -0.03 0.18 0.03 -0.01 14 1 -0.38 0.22 0.07 0.01 -0.13 -0.12 0.19 -0.03 0.05 15 1 0.15 -0.25 0.07 0.27 -0.30 -0.17 -0.31 0.37 0.08 16 8 0.00 0.03 0.01 0.03 0.13 0.05 0.04 0.07 0.04 17 8 0.04 -0.02 0.00 0.05 -0.04 0.00 0.00 -0.01 0.00 18 1 0.01 -0.01 0.01 0.06 -0.05 0.00 0.04 -0.02 0.00 19 8 0.00 -0.03 0.05 -0.01 -0.02 0.01 0.00 0.02 -0.02 20 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1014.6232 1026.9690 1083.6850 Red. masses -- 3.0778 2.0137 2.5310 Frc consts -- 1.8668 1.2513 1.7513 IR Inten -- 5.6213 5.2687 8.4665 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.16 -0.18 -0.02 -0.03 0.24 -0.13 0.13 0.22 2 6 -0.06 0.02 -0.06 0.02 0.06 -0.02 0.05 0.00 0.09 3 1 0.19 -0.12 -0.24 0.04 -0.15 -0.28 -0.18 0.09 0.20 4 1 0.00 0.06 0.35 -0.05 -0.09 0.12 -0.02 -0.06 -0.19 5 6 0.00 0.01 0.07 0.01 -0.06 0.02 -0.09 -0.09 -0.14 6 1 0.12 -0.09 -0.06 0.22 -0.20 -0.14 -0.04 -0.10 -0.15 7 6 0.01 0.01 0.01 0.01 0.06 0.03 -0.09 -0.02 0.00 8 1 -0.30 0.09 -0.03 -0.14 0.15 0.00 0.42 -0.02 0.02 9 1 0.26 -0.03 0.01 0.47 -0.03 0.01 -0.10 -0.05 -0.05 10 6 -0.05 0.05 -0.06 -0.08 0.10 -0.07 -0.07 0.16 0.03 11 1 -0.34 0.11 -0.09 -0.23 0.17 -0.10 0.22 0.27 -0.02 12 6 0.05 -0.04 0.05 0.04 -0.11 0.04 0.03 -0.10 -0.07 13 1 -0.18 0.15 -0.04 0.06 0.11 -0.06 0.43 -0.21 -0.01 14 1 0.17 -0.21 -0.12 0.37 -0.27 -0.09 0.19 -0.01 0.08 15 1 0.13 -0.11 -0.16 -0.02 0.09 -0.12 -0.11 0.13 0.10 16 8 0.21 -0.13 0.02 -0.10 0.07 -0.02 0.13 0.02 0.03 17 8 -0.19 0.13 0.00 0.08 -0.07 0.00 -0.06 0.04 0.00 18 1 0.09 0.01 -0.04 -0.07 -0.01 0.02 0.09 -0.03 -0.02 19 8 -0.01 -0.02 0.03 -0.02 -0.03 0.04 0.01 -0.02 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1144.0405 1162.7267 1166.3561 Red. masses -- 2.1171 2.0759 2.0333 Frc consts -- 1.6326 1.6535 1.6297 IR Inten -- 25.6139 17.3238 9.6539 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.06 -0.44 0.01 -0.01 0.01 -0.08 0.11 0.04 2 6 -0.10 -0.08 0.06 0.00 0.01 0.00 0.07 -0.02 -0.04 3 1 0.13 0.21 0.44 0.01 -0.01 -0.03 -0.11 -0.01 -0.05 4 1 0.11 0.29 0.19 -0.02 -0.02 0.01 0.01 -0.07 -0.32 5 6 0.18 0.10 -0.09 0.01 -0.01 0.01 -0.10 0.16 0.05 6 1 0.28 0.16 0.00 0.02 -0.02 -0.01 -0.52 0.35 0.25 7 6 0.00 -0.03 0.04 -0.08 -0.05 -0.07 0.09 -0.13 0.08 8 1 0.11 0.12 -0.01 -0.31 -0.11 -0.06 0.32 0.09 0.01 9 1 -0.26 -0.05 -0.08 -0.17 0.00 -0.01 0.05 -0.26 -0.13 10 6 -0.05 0.07 -0.06 0.22 0.06 -0.05 -0.02 0.02 -0.11 11 1 -0.04 0.22 -0.12 0.53 0.04 -0.04 -0.06 0.17 -0.18 12 6 0.01 -0.05 0.00 -0.12 -0.03 0.08 -0.01 -0.03 0.03 13 1 0.09 0.00 -0.02 -0.04 0.35 -0.06 -0.02 0.09 -0.02 14 1 0.12 -0.08 -0.02 0.31 -0.16 -0.01 0.11 -0.11 -0.05 15 1 -0.02 0.04 -0.04 -0.27 0.38 -0.10 -0.03 0.05 -0.09 16 8 -0.07 -0.05 0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.02 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 0.02 0.01 0.01 0.00 0.00 -0.02 0.03 0.01 19 8 0.00 -0.02 0.03 -0.02 -0.05 0.04 0.00 -0.03 0.04 20 8 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1188.3136 1270.6858 1286.2131 Red. masses -- 2.5552 1.8879 3.8160 Frc consts -- 2.1258 1.7960 3.7195 IR Inten -- 13.9307 1.7077 10.0966 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.12 -0.08 0.10 -0.13 0.06 -0.07 0.10 -0.06 2 6 -0.03 0.04 -0.09 -0.03 0.06 -0.03 0.02 -0.05 0.02 3 1 0.15 -0.14 -0.33 0.10 -0.08 -0.20 -0.08 0.05 0.12 4 1 -0.03 0.00 0.14 -0.07 -0.05 0.16 0.05 0.04 -0.12 5 6 0.06 0.07 0.17 0.04 -0.11 0.07 -0.04 0.10 -0.03 6 1 -0.06 0.18 0.31 -0.12 -0.03 0.15 0.20 0.04 -0.09 7 6 -0.02 -0.09 -0.12 0.02 0.05 -0.01 -0.03 -0.02 -0.02 8 1 0.01 -0.27 -0.05 0.49 -0.10 0.05 -0.29 0.05 -0.05 9 1 -0.01 0.07 0.11 -0.62 0.16 0.01 0.67 -0.08 0.06 10 6 -0.04 0.13 0.16 -0.05 -0.03 -0.06 0.00 0.02 0.10 11 1 0.07 0.17 0.15 0.10 0.21 -0.17 -0.08 -0.23 0.21 12 6 0.00 -0.07 -0.10 0.02 0.02 0.01 0.01 0.01 -0.04 13 1 0.43 -0.27 0.00 -0.07 0.01 0.01 0.05 -0.08 0.00 14 1 0.10 0.12 0.15 -0.09 -0.01 -0.05 -0.05 0.11 0.07 15 1 -0.14 0.09 0.19 0.06 -0.02 -0.06 -0.01 -0.03 0.11 16 8 -0.04 -0.05 -0.02 0.00 0.03 0.00 0.00 -0.03 0.00 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.05 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.01 19 8 0.01 0.03 -0.03 0.04 -0.12 -0.01 0.10 -0.25 -0.13 20 8 0.01 -0.04 0.00 -0.04 0.12 0.04 -0.09 0.23 0.10 31 32 33 A A A Frequencies -- 1315.9178 1356.0902 1372.2092 Red. masses -- 1.2755 1.2724 1.1848 Frc consts -- 1.3014 1.3786 1.3145 IR Inten -- 1.8985 10.3262 1.3434 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.01 -0.06 -0.03 0.05 -0.02 -0.07 0.05 0.12 2 6 0.00 0.01 0.01 0.01 -0.01 0.00 0.03 0.01 -0.03 3 1 0.01 -0.04 -0.06 -0.03 -0.01 0.00 -0.08 0.02 -0.02 4 1 -0.03 -0.03 -0.06 0.02 0.01 -0.03 0.01 -0.03 0.12 5 6 -0.01 0.04 0.02 -0.04 0.02 0.01 -0.07 -0.01 -0.03 6 1 0.36 0.09 0.14 0.29 -0.03 -0.02 0.55 0.24 0.40 7 6 -0.09 0.01 -0.04 0.00 0.02 -0.03 -0.01 0.01 0.02 8 1 0.48 -0.11 0.02 -0.04 -0.09 0.01 0.19 0.00 0.02 9 1 0.38 0.00 0.06 0.17 0.01 0.00 -0.16 0.01 -0.02 10 6 -0.06 -0.02 -0.03 0.03 -0.11 0.03 0.08 0.02 -0.02 11 1 0.56 -0.15 0.03 -0.01 0.80 -0.38 -0.44 -0.17 0.06 12 6 0.02 0.03 0.05 0.00 0.01 -0.04 -0.01 -0.02 -0.01 13 1 -0.12 0.04 0.04 -0.05 -0.05 -0.02 0.03 0.07 -0.04 14 1 -0.01 -0.09 -0.10 -0.11 0.10 0.05 -0.01 0.04 0.06 15 1 0.12 -0.11 -0.09 -0.08 0.08 0.12 -0.06 0.07 -0.01 16 8 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.27 -0.17 -0.03 19 8 -0.01 0.02 0.01 -0.01 0.00 0.04 0.00 0.00 -0.01 20 8 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1389.6973 1410.2707 1418.2319 Red. masses -- 1.2345 1.1638 1.5236 Frc consts -- 1.4047 1.3638 1.8056 IR Inten -- 14.8425 43.5703 4.7410 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.06 0.27 0.11 0.02 -0.29 -0.15 0.11 0.11 2 6 -0.01 0.02 -0.05 -0.01 0.00 0.07 0.04 -0.03 -0.04 3 1 0.04 0.13 0.11 0.04 -0.19 -0.19 -0.17 0.11 0.14 4 1 0.00 0.00 0.25 -0.03 0.01 -0.30 0.05 -0.02 0.14 5 6 0.05 -0.06 -0.08 0.01 0.02 0.02 -0.09 0.05 0.04 6 1 -0.28 0.34 0.39 -0.07 -0.14 -0.22 0.39 -0.16 -0.15 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.14 -0.02 -0.03 8 1 -0.31 0.05 -0.02 0.01 -0.02 0.00 -0.31 -0.01 -0.04 9 1 0.22 -0.06 -0.02 -0.01 -0.01 -0.01 -0.38 0.10 0.01 10 6 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.08 0.02 0.00 11 1 0.28 0.12 -0.04 -0.02 0.00 0.00 0.36 0.00 0.01 12 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 13 1 -0.04 -0.05 0.03 0.01 0.00 0.00 0.14 -0.20 0.11 14 1 0.01 -0.02 -0.04 0.01 0.00 0.00 0.19 -0.16 -0.17 15 1 0.03 -0.05 0.04 0.00 -0.01 0.00 0.11 -0.20 -0.06 16 8 -0.01 0.01 -0.01 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 17 8 -0.02 0.00 0.02 -0.02 0.01 0.04 0.00 0.00 0.01 18 1 0.38 -0.24 -0.04 0.68 -0.43 -0.07 0.13 -0.09 -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 37 38 39 A A A Frequencies -- 1425.4469 1427.4146 1479.6739 Red. masses -- 1.4212 1.3264 1.0820 Frc consts -- 1.7015 1.5923 1.3957 IR Inten -- 21.1122 34.7397 1.2760 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.02 0.10 0.21 -0.01 -0.32 0.06 0.04 -0.16 2 6 -0.01 -0.01 -0.03 -0.01 0.05 0.10 0.02 0.01 0.01 3 1 0.06 0.07 0.08 -0.02 -0.26 -0.31 -0.23 -0.02 -0.03 4 1 0.04 0.06 0.09 -0.13 -0.12 -0.30 -0.07 -0.15 0.09 5 6 0.03 0.00 0.02 -0.02 -0.05 -0.08 0.01 -0.01 -0.01 6 1 -0.15 -0.06 -0.09 0.14 0.26 0.35 -0.03 0.03 0.03 7 6 -0.08 0.01 0.00 0.05 0.01 0.02 -0.01 -0.07 -0.02 8 1 0.26 0.03 0.01 -0.28 -0.03 0.02 0.07 0.59 -0.22 9 1 0.15 0.00 0.04 -0.08 -0.05 -0.09 0.01 0.33 0.53 10 6 0.08 -0.04 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 11 1 -0.27 0.08 -0.06 0.04 0.05 -0.02 -0.02 0.04 -0.02 12 6 -0.11 0.09 0.00 -0.04 0.04 0.00 0.01 0.01 0.00 13 1 0.35 -0.30 0.16 0.13 -0.16 0.08 -0.08 -0.14 0.06 14 1 0.46 -0.16 -0.17 0.21 -0.09 -0.09 -0.06 -0.09 -0.13 15 1 0.15 -0.43 -0.01 0.07 -0.19 0.02 -0.06 0.12 0.03 16 8 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.04 -0.02 0.00 -0.23 0.15 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.8465 1497.0666 1506.0080 Red. masses -- 1.0453 1.0674 1.0514 Frc consts -- 1.3743 1.4094 1.4050 IR Inten -- 4.4855 2.1204 6.9045 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.13 -0.18 0.19 -0.38 0.30 0.05 -0.07 0.03 2 6 0.02 0.00 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 3 1 -0.32 -0.02 -0.04 0.49 0.12 0.16 0.05 0.02 0.03 4 1 -0.03 -0.12 0.21 -0.06 0.00 -0.38 -0.03 -0.04 -0.06 5 6 0.02 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.01 6 1 -0.04 -0.01 -0.01 0.12 0.00 0.00 0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.01 -0.01 0.00 8 1 0.02 0.05 -0.02 -0.01 0.20 -0.08 -0.05 0.10 -0.04 9 1 -0.01 0.04 0.04 -0.05 0.12 0.18 0.04 0.05 0.09 10 6 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.02 11 1 0.08 0.00 -0.03 0.03 -0.01 -0.01 0.01 0.08 -0.02 12 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 -0.03 -0.02 0.04 13 1 0.00 0.42 -0.18 -0.10 0.14 -0.07 0.57 0.27 -0.06 14 1 0.30 0.30 0.44 0.19 0.12 0.18 -0.31 0.11 0.10 15 1 0.11 -0.37 0.18 0.02 -0.16 0.19 0.16 -0.05 -0.63 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 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -- 1515.1094 3049.8138 3055.2105 Red. masses -- 1.0475 1.0783 1.0498 Frc consts -- 1.4167 5.9091 5.7737 IR Inten -- 12.8991 5.5968 10.6140 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.37 0.08 0.05 0.05 0.02 0.24 0.21 0.09 2 6 -0.02 -0.04 0.02 0.00 0.01 -0.01 0.00 0.01 -0.04 3 1 0.27 -0.24 -0.27 0.00 -0.20 0.15 -0.01 -0.42 0.32 4 1 0.31 0.57 -0.06 -0.06 0.04 0.00 -0.25 0.14 0.01 5 6 -0.01 -0.03 -0.01 0.00 -0.06 0.04 0.00 -0.01 0.01 6 1 0.00 0.04 0.09 0.08 0.69 -0.51 0.01 0.10 -0.08 7 6 0.01 -0.01 -0.01 0.00 0.03 0.00 0.00 -0.05 -0.01 8 1 0.00 0.15 -0.06 0.01 -0.05 -0.16 -0.01 0.13 0.44 9 1 -0.04 0.09 0.14 -0.06 -0.31 0.22 0.07 0.41 -0.30 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.01 0.07 -0.03 0.00 0.01 0.03 0.00 -0.04 -0.10 14 1 0.02 0.04 0.06 0.01 0.03 -0.03 -0.02 -0.08 0.07 15 1 0.02 -0.05 0.00 -0.03 -0.01 -0.01 0.07 0.04 0.02 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 -0.03 0.02 0.00 -0.01 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 -- 3058.5631 3062.2160 3100.3457 Red. masses -- 1.0519 1.0379 1.0967 Frc consts -- 5.7978 5.7344 6.2107 IR Inten -- 19.9973 17.7023 3.2004 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.23 -0.10 -0.03 -0.03 -0.01 0.05 0.04 0.02 2 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.01 0.39 -0.29 0.00 0.03 -0.03 0.00 0.05 -0.03 4 1 0.28 -0.15 -0.02 0.03 -0.02 0.00 -0.01 0.00 0.00 5 6 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 6 1 0.04 0.35 -0.25 0.01 0.06 -0.04 -0.01 -0.10 0.07 7 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.02 -0.07 8 1 -0.01 0.12 0.37 -0.01 0.06 0.19 -0.02 0.19 0.56 9 1 0.04 0.28 -0.20 0.03 0.16 -0.11 -0.07 -0.44 0.30 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 11 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.24 -0.52 12 6 -0.01 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 -0.01 13 1 0.00 -0.05 -0.14 -0.02 0.22 0.58 0.00 0.02 0.05 14 1 -0.02 -0.11 0.09 0.08 0.39 -0.33 -0.01 -0.02 0.02 15 1 0.11 0.06 0.03 -0.44 -0.23 -0.11 0.06 0.03 0.02 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 -- 3114.0410 3136.6755 3142.7096 Red. masses -- 1.0937 1.0999 1.1010 Frc consts -- 6.2488 6.3757 6.4067 IR Inten -- 11.8022 17.0146 18.9184 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.02 -0.01 0.51 0.43 0.21 0.03 0.02 0.01 2 6 0.00 0.00 0.00 -0.02 -0.09 0.01 0.00 -0.01 0.00 3 1 0.00 -0.03 0.03 0.01 0.49 -0.38 0.00 0.05 -0.03 4 1 -0.03 0.02 0.00 -0.27 0.13 0.02 -0.07 0.04 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 -0.01 -0.06 0.05 0.01 0.09 -0.07 0.00 0.00 0.00 7 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.01 0.14 0.43 0.00 -0.01 -0.02 0.00 0.03 0.09 9 1 -0.05 -0.28 0.19 0.00 0.03 -0.02 -0.01 -0.06 0.04 10 6 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 11 1 0.00 0.31 0.69 0.00 0.02 0.05 0.00 0.12 0.27 12 6 0.01 0.00 0.03 0.00 0.00 0.01 -0.01 0.01 -0.09 13 1 0.00 -0.08 -0.22 0.00 -0.03 -0.08 -0.03 0.26 0.64 14 1 0.03 0.13 -0.10 0.01 0.04 -0.03 -0.09 -0.47 0.37 15 1 -0.11 -0.06 -0.02 -0.05 -0.03 -0.01 0.19 0.10 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.8546 3154.7438 3826.7401 Red. masses -- 1.1032 1.1011 1.0685 Frc consts -- 6.4447 6.4564 9.2191 IR Inten -- 14.5635 10.4031 35.8739 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 0.35 0.32 0.15 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.09 0.02 -0.01 0.00 0.00 0.00 3 1 0.00 0.02 -0.01 -0.02 -0.11 0.09 0.00 0.00 0.00 4 1 -0.03 0.01 0.00 0.74 -0.41 -0.06 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.03 0.07 0.00 0.02 0.05 0.00 0.00 0.00 12 6 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.06 0.19 0.00 0.01 0.03 0.00 0.00 0.00 14 1 0.07 0.41 -0.35 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 0.70 0.34 0.18 0.02 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.16 -0.98 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 676.023272073.308362315.77810 X 0.99908 -0.04297 0.00059 Y 0.04293 0.99861 0.03043 Z -0.00190 -0.03038 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12812 0.04178 0.03740 Rotational constants (GHZ): 2.66964 0.87046 0.77932 Zero-point vibrational energy 435769.2 (Joules/Mol) 104.15133 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.60 107.85 137.64 206.75 216.78 (Kelvin) 306.29 327.95 366.43 396.18 449.96 492.59 548.80 664.48 697.77 741.40 845.01 1179.74 1239.22 1305.71 1314.88 1395.20 1459.81 1477.58 1559.18 1646.02 1672.90 1678.12 1709.72 1828.23 1850.57 1893.31 1951.11 1974.30 1999.46 2029.06 2040.52 2050.90 2053.73 2128.92 2149.31 2153.94 2166.81 2179.90 4388.00 4395.76 4400.58 4405.84 4460.70 4480.40 4512.97 4521.65 4530.49 4538.97 5505.82 Zero-point correction= 0.165976 (Hartree/Particle) Thermal correction to Energy= 0.176972 Thermal correction to Enthalpy= 0.177916 Thermal correction to Gibbs Free Energy= 0.128636 Sum of electronic and zero-point Energies= -497.699083 Sum of electronic and thermal Energies= -497.688087 Sum of electronic and thermal Enthalpies= -497.687143 Sum of electronic and thermal Free Energies= -497.736423 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.051 38.457 103.719 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.563 Vibrational 109.274 32.495 32.164 Vibration 1 0.597 1.973 4.451 Vibration 2 0.599 1.966 4.019 Vibration 3 0.603 1.952 3.541 Vibration 4 0.616 1.909 2.754 Vibration 5 0.618 1.902 2.664 Vibration 6 0.644 1.821 2.019 Vibration 7 0.651 1.798 1.895 Vibration 8 0.665 1.755 1.698 Vibration 9 0.677 1.719 1.562 Vibration 10 0.701 1.649 1.348 Vibration 11 0.722 1.591 1.201 Vibration 12 0.751 1.510 1.033 Vibration 13 0.820 1.335 0.761 Vibration 14 0.841 1.283 0.697 Vibration 15 0.870 1.216 0.621 Vibration 16 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.678874D-59 -59.168211 -136.239841 Total V=0 0.149678D+18 17.175157 39.547260 Vib (Bot) 0.853058D-73 -73.069022 -168.247640 Vib (Bot) 1 0.343058D+01 0.535368 1.232729 Vib (Bot) 2 0.274942D+01 0.439241 1.011389 Vib (Bot) 3 0.214697D+01 0.331826 0.764059 Vib (Bot) 4 0.141361D+01 0.150330 0.346148 Vib (Bot) 5 0.134549D+01 0.128881 0.296760 Vib (Bot) 6 0.931897D+00 -0.030632 -0.070533 Vib (Bot) 7 0.864866D+00 -0.063051 -0.145181 Vib (Bot) 8 0.764624D+00 -0.116552 -0.268371 Vib (Bot) 9 0.699917D+00 -0.154953 -0.356794 Vib (Bot) 10 0.603678D+00 -0.219195 -0.504714 Vib (Bot) 11 0.541539D+00 -0.266370 -0.613340 Vib (Bot) 12 0.473532D+00 -0.324650 -0.747535 Vib (Bot) 13 0.367722D+00 -0.434481 -1.000429 Vib (Bot) 14 0.343379D+00 -0.464227 -1.068921 Vib (Bot) 15 0.314588D+00 -0.502258 -1.156491 Vib (Bot) 16 0.257556D+00 -0.589128 -1.356518 Vib (V=0) 0.188081D+04 3.274346 7.539460 Vib (V=0) 1 0.396683D+01 0.598443 1.377966 Vib (V=0) 2 0.329451D+01 0.517791 1.192258 Vib (V=0) 3 0.270443D+01 0.432075 0.994889 Vib (V=0) 4 0.199943D+01 0.300907 0.692864 Vib (V=0) 5 0.193539D+01 0.286769 0.660310 Vib (V=0) 6 0.155756D+01 0.192445 0.443120 Vib (V=0) 7 0.149900D+01 0.175801 0.404796 Vib (V=0) 8 0.141359D+01 0.150324 0.346134 Vib (V=0) 9 0.136016D+01 0.133592 0.307606 Vib (V=0) 10 0.128385D+01 0.108516 0.249867 Vib (V=0) 11 0.123706D+01 0.092393 0.212742 Vib (V=0) 12 0.118865D+01 0.075052 0.172815 Vib (V=0) 13 0.112066D+01 0.049474 0.113918 Vib (V=0) 14 0.110655D+01 0.043973 0.101252 Vib (V=0) 15 0.109073D+01 0.037719 0.086850 Vib (V=0) 16 0.106244D+01 0.026303 0.060565 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.644923D+06 5.809508 13.376886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001452 0.000003930 0.000005730 2 6 -0.000008070 -0.000014878 -0.000019722 3 1 0.000000197 -0.000002849 -0.000001375 4 1 -0.000005089 0.000009966 0.000003710 5 6 -0.000005806 -0.000000907 -0.000014176 6 1 -0.000007957 -0.000002725 0.000003256 7 6 0.000017871 0.000015824 0.000009439 8 1 0.000001454 -0.000001163 -0.000005082 9 1 -0.000001530 -0.000007213 -0.000000382 10 6 0.000003458 -0.000022970 -0.000001974 11 1 0.000003509 -0.000000565 0.000007051 12 6 -0.000005129 0.000001657 -0.000000410 13 1 0.000000067 -0.000004466 -0.000002194 14 1 0.000000464 -0.000003054 0.000003126 15 1 0.000002096 0.000001795 -0.000001396 16 8 0.000022078 -0.000010115 0.000010687 17 8 -0.000018949 0.000022134 0.000009758 18 1 0.000005119 -0.000003102 0.000001293 19 8 -0.000032121 0.000080096 0.000026645 20 8 0.000026886 -0.000061394 -0.000033984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080096 RMS 0.000017375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074686 RMS 0.000010435 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 --- 0.00172 0.00215 0.00293 0.00419 0.00485 Eigenvalues --- 0.00662 0.01086 0.03418 0.03688 0.03803 Eigenvalues --- 0.04157 0.04387 0.04463 0.04523 0.04636 Eigenvalues --- 0.05567 0.05689 0.06853 0.07005 0.07475 Eigenvalues --- 0.11126 0.12431 0.12542 0.13267 0.13476 Eigenvalues --- 0.14392 0.14574 0.17678 0.18306 0.18735 Eigenvalues --- 0.19179 0.20018 0.23385 0.24637 0.27283 Eigenvalues --- 0.28745 0.30130 0.30972 0.32030 0.33048 Eigenvalues --- 0.33488 0.33908 0.33997 0.34232 0.34409 Eigenvalues --- 0.34513 0.34668 0.34985 0.35080 0.35144 Eigenvalues --- 0.37476 0.43585 0.52502 0.53898 Angle between quadratic step and forces= 79.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035617 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 0.00001 0.00000 0.00002 0.00002 2.05824 R2 2.06189 0.00000 0.00000 0.00000 0.00000 2.06190 R3 2.05512 0.00001 0.00000 0.00002 0.00002 2.05514 R4 2.86554 -0.00001 0.00000 -0.00004 -0.00004 2.86551 R5 2.06675 0.00000 0.00000 -0.00002 -0.00002 2.06673 R6 2.88066 0.00001 0.00000 0.00003 0.00003 2.88069 R7 2.70005 -0.00002 0.00000 -0.00004 -0.00004 2.70001 R8 2.06313 0.00001 0.00000 0.00002 0.00002 2.06315 R9 2.06493 0.00001 0.00000 0.00002 0.00002 2.06495 R10 2.87133 0.00000 0.00000 -0.00003 -0.00003 2.87130 R11 2.05747 0.00001 0.00000 0.00002 0.00002 2.05749 R12 2.85987 0.00000 0.00000 -0.00001 -0.00001 2.85985 R13 2.75971 0.00002 0.00000 0.00008 0.00008 2.75980 R14 2.05973 0.00000 0.00000 0.00001 0.00001 2.05974 R15 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R16 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R17 2.68811 0.00002 0.00000 0.00010 0.00010 2.68821 R18 1.81891 0.00000 0.00000 0.00000 0.00000 1.81891 R19 2.45826 -0.00007 0.00000 -0.00016 -0.00016 2.45810 A1 1.90655 0.00000 0.00000 -0.00001 -0.00001 1.90654 A2 1.88446 -0.00001 0.00000 -0.00007 -0.00007 1.88440 A3 1.92650 0.00001 0.00000 0.00007 0.00007 1.92657 A4 1.89653 0.00000 0.00000 0.00002 0.00002 1.89655 A5 1.93050 -0.00001 0.00000 -0.00006 -0.00006 1.93043 A6 1.91843 0.00000 0.00000 0.00005 0.00005 1.91848 A7 1.91756 0.00000 0.00000 0.00002 0.00002 1.91758 A8 1.99034 0.00000 0.00000 0.00001 0.00001 1.99035 A9 1.94699 -0.00002 0.00000 -0.00014 -0.00014 1.94685 A10 1.91912 0.00000 0.00000 0.00005 0.00005 1.91918 A11 1.88948 0.00000 0.00000 -0.00001 -0.00001 1.88948 A12 1.79513 0.00001 0.00000 0.00006 0.00006 1.79518 A13 1.90406 0.00000 0.00000 -0.00003 -0.00003 1.90403 A14 1.89323 0.00000 0.00000 0.00000 0.00000 1.89323 A15 2.01714 0.00001 0.00000 0.00011 0.00011 2.01724 A16 1.86869 0.00000 0.00000 -0.00005 -0.00005 1.86864 A17 1.89661 -0.00001 0.00000 -0.00007 -0.00007 1.89655 A18 1.87864 0.00000 0.00000 0.00003 0.00003 1.87867 A19 1.94828 0.00000 0.00000 0.00007 0.00007 1.94834 A20 1.96494 0.00000 0.00000 -0.00001 -0.00001 1.96493 A21 1.90978 -0.00001 0.00000 -0.00005 -0.00005 1.90973 A22 1.94006 0.00000 0.00000 -0.00005 -0.00005 1.94001 A23 1.84480 0.00000 0.00000 -0.00001 -0.00001 1.84479 A24 1.84909 0.00001 0.00000 0.00005 0.00005 1.84913 A25 1.93315 0.00000 0.00000 0.00007 0.00007 1.93322 A26 1.91258 0.00000 0.00000 -0.00003 -0.00003 1.91255 A27 1.93376 0.00000 0.00000 -0.00002 -0.00002 1.93374 A28 1.89027 0.00000 0.00000 -0.00001 -0.00001 1.89026 A29 1.89805 0.00000 0.00000 0.00001 0.00001 1.89806 A30 1.89508 0.00000 0.00000 -0.00002 -0.00002 1.89506 A31 1.89373 -0.00003 0.00000 -0.00010 -0.00010 1.89363 A32 1.76948 -0.00001 0.00000 -0.00009 -0.00009 1.76939 A33 1.96545 0.00002 0.00000 0.00005 0.00005 1.96551 D1 -0.94388 -0.00001 0.00000 -0.00067 -0.00067 -0.94455 D2 1.21958 0.00000 0.00000 -0.00058 -0.00058 1.21900 D3 -3.03935 0.00000 0.00000 -0.00059 -0.00059 -3.03994 D4 -3.05594 -0.00001 0.00000 -0.00067 -0.00067 -3.05661 D5 -0.89249 0.00000 0.00000 -0.00057 -0.00057 -0.89306 D6 1.13176 0.00000 0.00000 -0.00059 -0.00059 1.13118 D7 1.13296 -0.00001 0.00000 -0.00068 -0.00068 1.13228 D8 -2.98677 0.00000 0.00000 -0.00059 -0.00059 -2.98736 D9 -0.96252 0.00000 0.00000 -0.00060 -0.00060 -0.96312 D10 3.04428 -0.00001 0.00000 -0.00003 -0.00003 3.04425 D11 1.01440 0.00000 0.00000 0.00005 0.00005 1.01445 D12 -1.09628 -0.00001 0.00000 -0.00006 -0.00006 -1.09635 D13 -1.07629 0.00000 0.00000 0.00005 0.00005 -1.07624 D14 -3.10617 0.00000 0.00000 0.00013 0.00013 -3.10604 D15 1.06633 0.00000 0.00000 0.00001 0.00001 1.06634 D16 0.93320 0.00001 0.00000 0.00010 0.00010 0.93330 D17 -1.09667 0.00001 0.00000 0.00017 0.00017 -1.09650 D18 3.07582 0.00001 0.00000 0.00006 0.00006 3.07588 D19 1.14770 -0.00001 0.00000 -0.00003 -0.00003 1.14767 D20 -0.96423 0.00000 0.00000 0.00003 0.00003 -0.96420 D21 -2.99502 0.00000 0.00000 -0.00005 -0.00005 -2.99507 D22 0.89727 0.00000 0.00000 -0.00013 -0.00013 0.89714 D23 3.09345 0.00000 0.00000 -0.00015 -0.00015 3.09331 D24 -1.13855 0.00000 0.00000 -0.00013 -0.00013 -1.13868 D25 3.04383 0.00000 0.00000 -0.00015 -0.00015 3.04368 D26 -1.04317 0.00000 0.00000 -0.00016 -0.00016 -1.04333 D27 1.00801 0.00000 0.00000 -0.00014 -0.00014 1.00787 D28 -1.22128 0.00000 0.00000 -0.00023 -0.00023 -1.22151 D29 0.97490 0.00000 0.00000 -0.00024 -0.00024 0.97466 D30 3.02608 0.00000 0.00000 -0.00022 -0.00022 3.02586 D31 0.99971 0.00000 0.00000 -0.00069 -0.00069 0.99902 D32 -1.08473 0.00000 0.00000 -0.00070 -0.00070 -1.08543 D33 3.10767 0.00000 0.00000 -0.00064 -0.00064 3.10703 D34 -3.08286 0.00000 0.00000 -0.00064 -0.00064 -3.08349 D35 1.11589 0.00000 0.00000 -0.00065 -0.00065 1.11524 D36 -0.97489 0.00000 0.00000 -0.00060 -0.00060 -0.97549 D37 -1.08705 0.00000 0.00000 -0.00065 -0.00065 -1.08770 D38 3.11169 0.00000 0.00000 -0.00066 -0.00066 3.11103 D39 1.02091 0.00000 0.00000 -0.00061 -0.00061 1.02030 D40 1.57337 0.00000 0.00000 -0.00036 -0.00036 1.57301 D41 -0.52689 0.00000 0.00000 -0.00041 -0.00041 -0.52729 D42 -2.58722 0.00000 0.00000 -0.00037 -0.00037 -2.58759 D43 1.82088 0.00000 0.00000 0.00027 0.00027 1.82115 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-2.602669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5244 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4288 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0927 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5194 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0888 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4604 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4225 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3009 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 109.2373 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.9718 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3805 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6633 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6093 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9182 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8679 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.0382 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.5543 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9576 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.2594 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.8531 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0945 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.474 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.5735 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0679 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6679 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.6381 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6281 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.5827 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.4222 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1571 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6992 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9449 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7616 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5827 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7964 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3042 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7504 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5799 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5028 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3835 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6122 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.0801 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 69.8768 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.1421 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.0926 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -51.1357 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 64.8453 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.9137 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -171.1295 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -55.1484 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 174.4244 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 58.1211 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.8124 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -61.6671 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.9704 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 61.0961 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 53.4685 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -62.8348 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 176.2317 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.7581 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.2464 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.602 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 51.4099 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 177.2418 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -65.2341 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 174.3988 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -59.7692 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 57.7549 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -69.9743 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 55.8576 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 173.3817 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.2791 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -62.1505 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.0566 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.6346 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 63.9357 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.8571 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.2836 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.2867 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.4939 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 90.1475 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -30.1884 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -148.2368 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 23:42:11 2017.