Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8108983/Gau-27472.inp" -scrdir="/scratch/8108983/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27477. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 15-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-rs-avtz-r14.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.1579 -1.76171 -1.53163 6 0.08764 -1.58147 -1.39031 1 -0.27308 -0.94241 -2.20199 1 -0.43022 -2.54338 -1.44846 6 -0.17576 -0.94382 -0.02764 1 0.24294 -1.56535 0.77623 6 0.40513 0.47487 0.15372 1 0.14508 0.84012 1.15047 6 1.90806 0.61621 -0.09257 1 2.15646 1.6793 0.01231 1 2.13958 0.34321 -1.1289 6 2.76783 -0.20555 0.87899 1 2.6381 -1.28433 0.73891 1 2.52725 0.02858 1.92321 1 3.82823 0.02052 0.72398 8 -1.60114 -0.95384 0.09128 8 -1.97502 -0.44907 1.40012 1 -2.20655 0.47192 1.1581 8 -0.24057 1.39677 -0.79207 8 -1.41866 1.82516 -0.3625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.0942 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5274 estimate D2E/DX2 ! ! R5 R(5,6) 1.099 estimate D2E/DX2 ! ! R6 R(5,7) 1.5437 estimate D2E/DX2 ! ! R7 R(5,16) 1.4304 estimate D2E/DX2 ! ! R8 R(7,8) 1.0929 estimate D2E/DX2 ! ! R9 R(7,9) 1.5295 estimate D2E/DX2 ! ! R10 R(7,19) 1.4702 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.0964 estimate D2E/DX2 ! ! R13 R(9,12) 1.5357 estimate D2E/DX2 ! ! R14 R(12,13) 1.0955 estimate D2E/DX2 ! ! R15 R(12,14) 1.0969 estimate D2E/DX2 ! ! R16 R(12,15) 1.0953 estimate D2E/DX2 ! ! R17 R(16,17) 1.4518 estimate D2E/DX2 ! ! R18 R(17,18) 0.98 estimate D2E/DX2 ! ! R19 R(19,20) 1.3251 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8302 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1335 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6451 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5444 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1689 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4422 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.5349 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.0618 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.0698 estimate D2E/DX2 ! ! A10 A(6,5,7) 106.8841 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.3538 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.8178 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9496 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.8339 estimate D2E/DX2 ! ! A15 A(5,7,19) 109.5996 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.4734 estimate D2E/DX2 ! ! A17 A(8,7,19) 105.8212 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.6658 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.2608 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.6751 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.5027 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.4942 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.3523 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2749 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.3167 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.4243 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.0013 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.8151 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.4455 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.64 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.2175 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.4951 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.6217 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -55.6141 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 65.5533 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -171.7516 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -176.6636 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.4963 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 67.1989 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 63.4441 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.3885 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -52.6934 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 179.0253 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -55.7275 estimate D2E/DX2 ! ! D12 D(2,5,7,19) 63.6692 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -57.8398 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 67.4074 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -173.1959 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 60.5825 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -174.1702 estimate D2E/DX2 ! ! D18 D(16,5,7,19) -54.7736 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 176.1519 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 58.4963 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -59.0475 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 176.5567 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 61.2894 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -62.545 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -58.98 estimate D2E/DX2 ! ! D26 D(8,7,9,11) -174.2473 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 61.9183 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 55.0334 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -60.2339 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 175.9317 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 81.5098 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -35.8245 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -153.0207 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 66.5067 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -54.5796 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -173.8709 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -173.779 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 65.1347 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -54.1566 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -57.0005 estimate D2E/DX2 ! ! D41 D(11,9,12,14) -178.0867 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 62.6219 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 99.5192 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.157899 -1.761709 -1.531625 2 6 0 0.087643 -1.581474 -1.390313 3 1 0 -0.273083 -0.942411 -2.201992 4 1 0 -0.430219 -2.543383 -1.448456 5 6 0 -0.175763 -0.943824 -0.027638 6 1 0 0.242939 -1.565346 0.776232 7 6 0 0.405130 0.474867 0.153724 8 1 0 0.145078 0.840119 1.150468 9 6 0 1.908063 0.616208 -0.092573 10 1 0 2.156463 1.679302 0.012313 11 1 0 2.139582 0.343211 -1.128900 12 6 0 2.767828 -0.205551 0.878989 13 1 0 2.638102 -1.284330 0.738908 14 1 0 2.527248 0.028580 1.923212 15 1 0 3.828228 0.020521 0.723976 16 8 0 -1.601135 -0.953842 0.091277 17 8 0 -1.975021 -0.449067 1.400117 18 1 0 -2.206552 0.471916 1.158104 19 8 0 -0.240566 1.396770 -0.792068 20 8 0 -1.418663 1.825161 -0.362498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094487 0.000000 3 H 1.779986 1.094234 0.000000 4 H 1.772019 1.093998 1.776406 0.000000 5 C 2.170154 1.527371 2.176531 2.154544 0.000000 6 H 2.490364 2.172163 3.086121 2.521693 1.099003 7 C 2.899885 2.591020 2.831616 3.517758 1.543701 8 H 3.871555 3.510410 3.819851 4.305050 2.161788 9 C 2.878907 3.134942 3.411208 4.158004 2.603891 10 H 3.901465 4.108532 4.204666 5.162929 3.510223 11 H 2.357239 2.825456 2.936887 3.877940 2.868808 12 C 3.290070 3.771775 4.391190 4.594558 3.167293 13 H 2.752129 3.335674 4.152204 3.972955 2.936218 14 H 4.125064 4.418529 5.079565 5.170082 3.472413 15 H 3.923613 4.585693 5.129257 5.424706 4.186506 16 O 3.301322 2.332596 2.650082 2.503690 1.430359 17 O 4.487018 3.650127 4.014370 3.858360 2.349595 18 H 4.852139 3.996770 4.126605 4.363662 2.744888 19 O 3.532512 3.055414 2.731430 3.998952 2.463114 20 O 4.568497 3.864004 3.515046 4.608742 3.053557 6 7 8 9 10 6 H 0.000000 7 C 2.139227 0.000000 8 H 2.436368 1.092948 0.000000 9 C 2.878652 1.529525 2.168733 0.000000 10 H 3.843551 2.130218 2.458718 1.096755 0.000000 11 H 3.296873 2.161199 3.069280 1.096404 1.757211 12 C 2.869611 2.563459 2.836537 1.535714 2.162768 13 H 2.411881 2.902306 3.301187 2.199173 3.089180 14 H 3.012346 2.798865 2.632577 2.189083 2.552234 15 H 3.920714 3.499888 3.797266 2.169938 2.460247 16 O 2.060027 2.463779 2.718353 3.848809 4.589033 17 O 2.560207 2.841174 2.493821 4.294331 4.850270 18 H 3.208780 2.798155 2.380293 4.302914 4.669745 19 O 3.386366 1.470153 2.057189 2.390644 2.544131 20 O 3.943750 2.327230 2.388443 3.549864 3.597678 11 12 13 14 15 11 H 0.000000 12 C 2.174270 0.000000 13 H 2.527077 1.095544 0.000000 14 H 3.092679 1.096858 1.771609 0.000000 15 H 2.527608 1.095256 1.766142 1.769401 0.000000 16 O 4.142963 4.502029 4.301137 4.622195 5.552267 17 O 4.894240 4.777603 4.734529 4.557653 5.861346 18 H 4.912823 5.028054 5.170184 4.815683 6.067190 19 O 2.624604 3.796090 4.221246 4.111628 4.554946 20 O 3.929969 4.815785 5.228707 4.901264 5.653938 16 17 18 19 20 16 O 0.000000 17 O 1.451775 0.000000 18 H 1.880807 0.979993 0.000000 19 O 2.856015 3.349795 2.919525 0.000000 20 O 2.821713 2.930607 2.182721 1.325127 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.157899 -1.761709 1.531625 2 6 0 -0.087643 -1.581474 1.390313 3 1 0 0.273083 -0.942411 2.201992 4 1 0 0.430219 -2.543383 1.448456 5 6 0 0.175763 -0.943824 0.027638 6 1 0 -0.242939 -1.565346 -0.776232 7 6 0 -0.405130 0.474867 -0.153724 8 1 0 -0.145078 0.840119 -1.150468 9 6 0 -1.908063 0.616208 0.092573 10 1 0 -2.156463 1.679302 -0.012313 11 1 0 -2.139582 0.343211 1.128900 12 6 0 -2.767828 -0.205551 -0.878989 13 1 0 -2.638102 -1.284330 -0.738908 14 1 0 -2.527248 0.028580 -1.923212 15 1 0 -3.828228 0.020521 -0.723976 16 8 0 1.601135 -0.953842 -0.091277 17 8 0 1.975021 -0.449067 -1.400117 18 1 0 2.206552 0.471916 -1.158104 19 8 0 0.240566 1.396770 0.792068 20 8 0 1.418663 1.825161 0.362498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9122560 1.2261381 1.0364086 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.4706458302 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4577897656 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-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) = -497.863318646 A.U. after 19 cycles NFock= 19 Conv=0.65D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -- -19.38083 -19.33619 -19.31749 -19.30684 -10.36627 Alpha occ. eigenvalues -- -10.36234 -10.31315 -10.30012 -10.29477 -1.30098 Alpha occ. eigenvalues -- -1.22326 -1.02739 -0.99483 -0.89943 -0.85411 Alpha occ. eigenvalues -- -0.79518 -0.73993 -0.68172 -0.64406 -0.62653 Alpha occ. eigenvalues -- -0.60734 -0.57872 -0.56328 -0.54735 -0.53940 Alpha occ. eigenvalues -- -0.53058 -0.50378 -0.48525 -0.47693 -0.46980 Alpha occ. eigenvalues -- -0.45994 -0.44699 -0.43543 -0.39323 -0.38876 Alpha occ. eigenvalues -- -0.37668 -0.35582 Alpha virt. eigenvalues -- 0.02580 0.03439 0.03720 0.04179 0.05451 Alpha virt. eigenvalues -- 0.05640 0.05790 0.05983 0.06585 0.08150 Alpha virt. eigenvalues -- 0.08545 0.09042 0.10079 0.10933 0.11072 Alpha virt. eigenvalues -- 0.11474 0.11582 0.11998 0.12276 0.12482 Alpha virt. eigenvalues -- 0.12880 0.13931 0.14282 0.14769 0.15042 Alpha virt. eigenvalues -- 0.15381 0.15640 0.16010 0.16384 0.17648 Alpha virt. eigenvalues -- 0.18124 0.18330 0.19402 0.19608 0.20819 Alpha virt. eigenvalues -- 0.20901 0.21249 0.21513 0.22457 0.23214 Alpha virt. eigenvalues -- 0.23399 0.24469 0.24543 0.24787 0.25380 Alpha virt. eigenvalues -- 0.25760 0.26082 0.27157 0.27563 0.27863 Alpha virt. eigenvalues -- 0.28236 0.28744 0.29168 0.29689 0.30061 Alpha virt. eigenvalues -- 0.30544 0.31402 0.31931 0.32116 0.32981 Alpha virt. eigenvalues -- 0.33067 0.33532 0.34413 0.34681 0.35238 Alpha virt. eigenvalues -- 0.36287 0.36484 0.36684 0.37029 0.37529 Alpha virt. eigenvalues -- 0.38231 0.38307 0.38617 0.39488 0.40002 Alpha virt. eigenvalues -- 0.40144 0.40889 0.41392 0.41832 0.41879 Alpha virt. eigenvalues -- 0.42075 0.43128 0.43973 0.44245 0.44745 Alpha virt. eigenvalues -- 0.45364 0.45820 0.46605 0.47098 0.47647 Alpha virt. eigenvalues -- 0.48117 0.48856 0.49187 0.49784 0.50009 Alpha virt. eigenvalues -- 0.50735 0.51513 0.51798 0.52619 0.52910 Alpha virt. eigenvalues -- 0.53545 0.54000 0.54325 0.54846 0.55435 Alpha virt. eigenvalues -- 0.56101 0.56280 0.57000 0.58144 0.58797 Alpha virt. eigenvalues -- 0.58952 0.59754 0.60527 0.60895 0.62125 Alpha virt. eigenvalues -- 0.62603 0.62749 0.62971 0.64890 0.65260 Alpha virt. eigenvalues -- 0.65972 0.66434 0.66695 0.68217 0.68291 Alpha virt. eigenvalues -- 0.68971 0.70462 0.71031 0.71752 0.72667 Alpha virt. eigenvalues -- 0.73533 0.74366 0.75406 0.75782 0.76434 Alpha virt. eigenvalues -- 0.77285 0.77854 0.78855 0.79145 0.79918 Alpha virt. eigenvalues -- 0.80769 0.80997 0.81693 0.82117 0.83306 Alpha virt. eigenvalues -- 0.83366 0.83999 0.84689 0.85262 0.85542 Alpha virt. eigenvalues -- 0.85966 0.86590 0.87544 0.88290 0.88915 Alpha virt. eigenvalues -- 0.89368 0.89809 0.90389 0.91112 0.91526 Alpha virt. eigenvalues -- 0.92395 0.93404 0.93643 0.94218 0.94805 Alpha virt. eigenvalues -- 0.95107 0.96530 0.96964 0.98052 0.98406 Alpha virt. eigenvalues -- 0.99033 0.99365 1.00472 1.01238 1.01494 Alpha virt. eigenvalues -- 1.01753 1.02659 1.03900 1.04547 1.04938 Alpha virt. eigenvalues -- 1.05398 1.05999 1.07042 1.08193 1.08635 Alpha virt. eigenvalues -- 1.09221 1.09944 1.10367 1.11018 1.11107 Alpha virt. eigenvalues -- 1.12068 1.12545 1.13480 1.14292 1.14553 Alpha virt. eigenvalues -- 1.15341 1.16020 1.17375 1.18419 1.18585 Alpha virt. eigenvalues -- 1.19316 1.20178 1.20581 1.21097 1.21220 Alpha virt. eigenvalues -- 1.22113 1.23577 1.24804 1.24882 1.25291 Alpha virt. eigenvalues -- 1.26691 1.27244 1.28310 1.28792 1.29980 Alpha virt. eigenvalues -- 1.31034 1.32316 1.32721 1.33479 1.34201 Alpha virt. eigenvalues -- 1.35208 1.36194 1.37297 1.38812 1.39587 Alpha virt. eigenvalues -- 1.39735 1.40173 1.42006 1.42804 1.43983 Alpha virt. eigenvalues -- 1.44336 1.45048 1.45800 1.46209 1.46897 Alpha virt. eigenvalues -- 1.47837 1.48115 1.48334 1.50065 1.50625 Alpha virt. eigenvalues -- 1.50975 1.52330 1.53314 1.53507 1.54437 Alpha virt. eigenvalues -- 1.54788 1.55958 1.56561 1.57466 1.57837 Alpha virt. eigenvalues -- 1.58617 1.58927 1.59720 1.61296 1.61370 Alpha virt. eigenvalues -- 1.62457 1.62732 1.63621 1.64229 1.65420 Alpha virt. eigenvalues -- 1.66416 1.67182 1.68211 1.68853 1.69430 Alpha virt. eigenvalues -- 1.70063 1.70349 1.70790 1.71479 1.72005 Alpha virt. eigenvalues -- 1.73974 1.74370 1.75155 1.75893 1.76803 Alpha virt. eigenvalues -- 1.77871 1.78309 1.79273 1.80798 1.80988 Alpha virt. eigenvalues -- 1.82371 1.82772 1.84178 1.85456 1.86045 Alpha virt. eigenvalues -- 1.86290 1.86733 1.87793 1.89081 1.89476 Alpha virt. eigenvalues -- 1.90365 1.92157 1.93051 1.93587 1.93975 Alpha virt. eigenvalues -- 1.95844 1.97415 1.98000 1.99631 2.00945 Alpha virt. eigenvalues -- 2.01817 2.02514 2.03308 2.04099 2.05205 Alpha virt. eigenvalues -- 2.06566 2.07855 2.08465 2.08909 2.09326 Alpha virt. eigenvalues -- 2.11279 2.11544 2.13696 2.14202 2.14238 Alpha virt. eigenvalues -- 2.15553 2.16248 2.17836 2.18374 2.19629 Alpha virt. eigenvalues -- 2.19859 2.21709 2.21892 2.23431 2.23811 Alpha virt. eigenvalues -- 2.25676 2.27333 2.28735 2.29100 2.30039 Alpha virt. eigenvalues -- 2.30935 2.32166 2.32908 2.33371 2.35534 Alpha virt. eigenvalues -- 2.36565 2.37513 2.38862 2.40461 2.41869 Alpha virt. eigenvalues -- 2.43589 2.45401 2.46366 2.48523 2.50277 Alpha virt. eigenvalues -- 2.52679 2.53053 2.53983 2.55421 2.56906 Alpha virt. eigenvalues -- 2.58447 2.61398 2.62584 2.63121 2.64862 Alpha virt. eigenvalues -- 2.65374 2.67946 2.69263 2.71305 2.74023 Alpha virt. eigenvalues -- 2.74746 2.77554 2.79746 2.80254 2.82808 Alpha virt. eigenvalues -- 2.83714 2.86071 2.87280 2.88992 2.91183 Alpha virt. eigenvalues -- 2.93096 2.94800 2.96701 2.99321 3.00346 Alpha virt. eigenvalues -- 3.01905 3.03412 3.03687 3.07847 3.09139 Alpha virt. eigenvalues -- 3.13602 3.14788 3.17849 3.18803 3.20575 Alpha virt. eigenvalues -- 3.21040 3.22069 3.23886 3.25156 3.27983 Alpha virt. eigenvalues -- 3.29291 3.31417 3.32080 3.34757 3.35742 Alpha virt. eigenvalues -- 3.36233 3.38141 3.38770 3.41458 3.42523 Alpha virt. eigenvalues -- 3.43177 3.44878 3.45885 3.47113 3.47872 Alpha virt. eigenvalues -- 3.48919 3.50313 3.51519 3.53717 3.54146 Alpha virt. eigenvalues -- 3.54568 3.57743 3.58447 3.60264 3.60740 Alpha virt. eigenvalues -- 3.62795 3.64737 3.65361 3.66832 3.67410 Alpha virt. eigenvalues -- 3.68341 3.69328 3.70362 3.72131 3.72571 Alpha virt. eigenvalues -- 3.74421 3.75747 3.76839 3.78576 3.80293 Alpha virt. eigenvalues -- 3.80522 3.81703 3.83654 3.84297 3.85340 Alpha virt. eigenvalues -- 3.86420 3.88824 3.89622 3.91962 3.93230 Alpha virt. eigenvalues -- 3.93734 3.95234 3.95943 3.98071 3.98518 Alpha virt. eigenvalues -- 4.00712 4.02905 4.03229 4.04451 4.04642 Alpha virt. eigenvalues -- 4.05488 4.07243 4.07967 4.09615 4.11506 Alpha virt. eigenvalues -- 4.12555 4.13779 4.14368 4.15432 4.16842 Alpha virt. eigenvalues -- 4.19030 4.19685 4.22121 4.24388 4.25601 Alpha virt. eigenvalues -- 4.26859 4.28274 4.29781 4.31238 4.34701 Alpha virt. eigenvalues -- 4.36382 4.37405 4.38354 4.38778 4.39777 Alpha virt. eigenvalues -- 4.42400 4.44240 4.45835 4.46738 4.48629 Alpha virt. eigenvalues -- 4.49246 4.51197 4.53439 4.54350 4.56843 Alpha virt. eigenvalues -- 4.58046 4.59422 4.60286 4.61409 4.63307 Alpha virt. eigenvalues -- 4.65924 4.66687 4.67577 4.68270 4.70926 Alpha virt. eigenvalues -- 4.71753 4.73738 4.77098 4.77322 4.79404 Alpha virt. eigenvalues -- 4.79980 4.83310 4.83829 4.86902 4.87663 Alpha virt. eigenvalues -- 4.89622 4.91669 4.94498 4.95596 4.96832 Alpha virt. eigenvalues -- 4.97931 4.99102 4.99771 5.00390 5.01746 Alpha virt. eigenvalues -- 5.03628 5.04395 5.08355 5.09060 5.09763 Alpha virt. eigenvalues -- 5.11946 5.14066 5.14499 5.15958 5.17999 Alpha virt. eigenvalues -- 5.19655 5.20515 5.22387 5.23427 5.24513 Alpha virt. eigenvalues -- 5.28192 5.29599 5.30966 5.31244 5.34316 Alpha virt. eigenvalues -- 5.36111 5.40258 5.40982 5.42661 5.44503 Alpha virt. eigenvalues -- 5.47123 5.49312 5.50745 5.53080 5.58533 Alpha virt. eigenvalues -- 5.59320 5.61400 5.62669 5.63832 5.68108 Alpha virt. eigenvalues -- 5.69582 5.74898 5.79104 5.82809 5.86306 Alpha virt. eigenvalues -- 5.89365 5.90142 5.92978 5.93762 5.95543 Alpha virt. eigenvalues -- 5.96559 5.97883 6.00775 6.08579 6.09532 Alpha virt. eigenvalues -- 6.15080 6.22493 6.25067 6.26865 6.29718 Alpha virt. eigenvalues -- 6.33776 6.36789 6.39716 6.44665 6.44864 Alpha virt. eigenvalues -- 6.49383 6.50281 6.52781 6.53882 6.55174 Alpha virt. eigenvalues -- 6.56703 6.57638 6.62524 6.63490 6.64274 Alpha virt. eigenvalues -- 6.66829 6.69787 6.71954 6.72281 6.78057 Alpha virt. eigenvalues -- 6.79750 6.80400 6.85372 6.88989 6.92689 Alpha virt. eigenvalues -- 6.94405 6.96510 6.97833 7.01046 7.01611 Alpha virt. eigenvalues -- 7.04549 7.07463 7.09006 7.11217 7.13680 Alpha virt. eigenvalues -- 7.19849 7.21442 7.25611 7.30941 7.39393 Alpha virt. eigenvalues -- 7.40603 7.42058 7.48868 7.60284 7.72150 Alpha virt. eigenvalues -- 7.79074 7.83801 7.90681 8.20613 8.34204 Alpha virt. eigenvalues -- 8.36635 13.49599 14.90813 15.25026 15.43597 Alpha virt. eigenvalues -- 16.98498 17.40459 17.53356 18.06376 18.83442 Beta occ. eigenvalues -- -19.37200 -19.31931 -19.31728 -19.30687 -10.36658 Beta occ. eigenvalues -- -10.36206 -10.31309 -10.30012 -10.29477 -1.27275 Beta occ. eigenvalues -- -1.22264 -1.02417 -0.97036 -0.88759 -0.85320 Beta occ. eigenvalues -- -0.78906 -0.73880 -0.67738 -0.63930 -0.61373 Beta occ. eigenvalues -- -0.59116 -0.57374 -0.55073 -0.53798 -0.53324 Beta occ. eigenvalues -- -0.50617 -0.49774 -0.48074 -0.47251 -0.46599 Beta occ. eigenvalues -- -0.45692 -0.44291 -0.42953 -0.38963 -0.36596 Beta occ. eigenvalues -- -0.35942 Beta virt. eigenvalues -- -0.04554 0.02590 0.03461 0.03727 0.04209 Beta virt. eigenvalues -- 0.05472 0.05648 0.05816 0.06007 0.06589 Beta virt. eigenvalues -- 0.08214 0.08552 0.09066 0.10126 0.10951 Beta virt. eigenvalues -- 0.11228 0.11532 0.11614 0.12012 0.12353 Beta virt. eigenvalues -- 0.12639 0.12884 0.14002 0.14318 0.14903 Beta virt. eigenvalues -- 0.15212 0.15408 0.15815 0.16074 0.16443 Beta virt. eigenvalues -- 0.17727 0.18162 0.18422 0.19483 0.19755 Beta virt. eigenvalues -- 0.20842 0.20915 0.21537 0.21732 0.22838 Beta virt. eigenvalues -- 0.23308 0.23435 0.24514 0.24609 0.24857 Beta virt. eigenvalues -- 0.25426 0.25984 0.26150 0.27212 0.27683 Beta virt. eigenvalues -- 0.28000 0.28274 0.28918 0.29214 0.29756 Beta virt. eigenvalues -- 0.30120 0.30567 0.31505 0.31953 0.32143 Beta virt. eigenvalues -- 0.33022 0.33102 0.33564 0.34435 0.34722 Beta virt. eigenvalues -- 0.35290 0.36363 0.36566 0.36699 0.37106 Beta virt. eigenvalues -- 0.37588 0.38247 0.38338 0.38627 0.39505 Beta virt. eigenvalues -- 0.40032 0.40166 0.40893 0.41450 0.41857 Beta virt. eigenvalues -- 0.41937 0.42086 0.43143 0.43991 0.44283 Beta virt. eigenvalues -- 0.44751 0.45390 0.45833 0.46619 0.47148 Beta virt. eigenvalues -- 0.47755 0.48166 0.48882 0.49230 0.49806 Beta virt. eigenvalues -- 0.50039 0.50748 0.51544 0.51872 0.52682 Beta virt. eigenvalues -- 0.52932 0.53590 0.54003 0.54362 0.54868 Beta virt. eigenvalues -- 0.55463 0.56139 0.56310 0.57082 0.58161 Beta virt. eigenvalues -- 0.58837 0.58996 0.59790 0.60549 0.60955 Beta virt. eigenvalues -- 0.62188 0.62622 0.62843 0.62979 0.64961 Beta virt. eigenvalues -- 0.65348 0.66048 0.66490 0.66728 0.68326 Beta virt. eigenvalues -- 0.68438 0.69022 0.70554 0.71064 0.71824 Beta virt. eigenvalues -- 0.72761 0.73627 0.74538 0.75480 0.75827 Beta virt. eigenvalues -- 0.76494 0.77364 0.77874 0.79018 0.79174 Beta virt. eigenvalues -- 0.80001 0.80824 0.81219 0.81775 0.82264 Beta virt. eigenvalues -- 0.83424 0.83466 0.84101 0.84716 0.85311 Beta virt. eigenvalues -- 0.85581 0.86030 0.86629 0.87739 0.88377 Beta virt. eigenvalues -- 0.88941 0.89409 0.89947 0.90494 0.91159 Beta virt. eigenvalues -- 0.91561 0.92443 0.93463 0.93702 0.94238 Beta virt. eigenvalues -- 0.94836 0.95240 0.96583 0.97031 0.98195 Beta virt. eigenvalues -- 0.98442 0.99104 0.99409 1.00617 1.01263 Beta virt. eigenvalues -- 1.01550 1.01948 1.02669 1.03991 1.04595 Beta virt. eigenvalues -- 1.05027 1.05436 1.06134 1.07106 1.08307 Beta virt. eigenvalues -- 1.08673 1.09257 1.09953 1.10439 1.11048 Beta virt. eigenvalues -- 1.11108 1.12129 1.12631 1.13581 1.14298 Beta virt. eigenvalues -- 1.14564 1.15519 1.16056 1.17386 1.18497 Beta virt. eigenvalues -- 1.18601 1.19370 1.20256 1.20635 1.21166 Beta virt. eigenvalues -- 1.21272 1.22205 1.23595 1.24898 1.24905 Beta virt. eigenvalues -- 1.25405 1.26802 1.27262 1.28414 1.28892 Beta virt. eigenvalues -- 1.30014 1.31079 1.32346 1.32777 1.33555 Beta virt. eigenvalues -- 1.34228 1.35295 1.36292 1.37337 1.38874 Beta virt. eigenvalues -- 1.39682 1.40120 1.40216 1.42057 1.42837 Beta virt. eigenvalues -- 1.44048 1.44728 1.45107 1.45943 1.46262 Beta virt. eigenvalues -- 1.46925 1.47904 1.48156 1.48459 1.50221 Beta virt. eigenvalues -- 1.50654 1.51124 1.52441 1.53394 1.53515 Beta virt. eigenvalues -- 1.54517 1.54806 1.56066 1.56599 1.57531 Beta virt. eigenvalues -- 1.57915 1.58659 1.58979 1.59774 1.61352 Beta virt. eigenvalues -- 1.61461 1.62522 1.62803 1.63729 1.64285 Beta virt. eigenvalues -- 1.65552 1.66513 1.67234 1.68242 1.68885 Beta virt. eigenvalues -- 1.69520 1.70137 1.70385 1.70879 1.71543 Beta virt. eigenvalues -- 1.72134 1.74049 1.74404 1.75296 1.76004 Beta virt. eigenvalues -- 1.76852 1.78002 1.78358 1.79334 1.80981 Beta virt. eigenvalues -- 1.81096 1.82433 1.82818 1.84268 1.85498 Beta virt. eigenvalues -- 1.86135 1.86414 1.86768 1.87850 1.89145 Beta virt. eigenvalues -- 1.89540 1.90478 1.92247 1.93185 1.93645 Beta virt. eigenvalues -- 1.94068 1.95948 1.97507 1.98134 1.99825 Beta virt. eigenvalues -- 2.01099 2.01950 2.02600 2.03655 2.04269 Beta virt. eigenvalues -- 2.05791 2.06811 2.08018 2.08975 2.09055 Beta virt. eigenvalues -- 2.09623 2.11346 2.12028 2.13842 2.14414 Beta virt. eigenvalues -- 2.14657 2.15646 2.16650 2.17980 2.18682 Beta virt. eigenvalues -- 2.19906 2.20548 2.22023 2.22273 2.23820 Beta virt. eigenvalues -- 2.24136 2.25811 2.27587 2.28858 2.29279 Beta virt. eigenvalues -- 2.30236 2.31184 2.32457 2.33125 2.33754 Beta virt. eigenvalues -- 2.35871 2.36993 2.37645 2.39213 2.40754 Beta virt. eigenvalues -- 2.42079 2.43739 2.45964 2.46530 2.48743 Beta virt. eigenvalues -- 2.50602 2.52876 2.53202 2.54326 2.55706 Beta virt. eigenvalues -- 2.57108 2.58697 2.61578 2.62756 2.63424 Beta virt. eigenvalues -- 2.65209 2.65586 2.68237 2.69574 2.71478 Beta virt. eigenvalues -- 2.74287 2.74886 2.77785 2.79966 2.80539 Beta virt. eigenvalues -- 2.83081 2.83959 2.86384 2.87454 2.89203 Beta virt. eigenvalues -- 2.91383 2.93302 2.94887 2.97043 2.99494 Beta virt. eigenvalues -- 3.00634 3.02198 3.03521 3.04101 3.08004 Beta virt. eigenvalues -- 3.09240 3.13681 3.15345 3.17901 3.18896 Beta virt. eigenvalues -- 3.21026 3.21323 3.22281 3.24000 3.25354 Beta virt. eigenvalues -- 3.28097 3.29560 3.31458 3.32271 3.34822 Beta virt. eigenvalues -- 3.36126 3.36890 3.38319 3.39207 3.41527 Beta virt. eigenvalues -- 3.42612 3.43369 3.44957 3.46005 3.47184 Beta virt. eigenvalues -- 3.47960 3.48945 3.50449 3.51563 3.53766 Beta virt. eigenvalues -- 3.54172 3.54670 3.57810 3.58492 3.60309 Beta virt. eigenvalues -- 3.60805 3.62898 3.64776 3.65456 3.66882 Beta virt. eigenvalues -- 3.67439 3.68444 3.69383 3.70394 3.72159 Beta virt. eigenvalues -- 3.72625 3.74443 3.75784 3.76891 3.78629 Beta virt. eigenvalues -- 3.80329 3.80560 3.81741 3.83751 3.84325 Beta virt. eigenvalues -- 3.85441 3.86489 3.88883 3.89652 3.92021 Beta virt. eigenvalues -- 3.93267 3.93764 3.95339 3.96004 3.98130 Beta virt. eigenvalues -- 3.98605 4.00766 4.03001 4.03350 4.04588 Beta virt. eigenvalues -- 4.04707 4.05575 4.07319 4.08054 4.09841 Beta virt. eigenvalues -- 4.11541 4.12671 4.13875 4.14474 4.15619 Beta virt. eigenvalues -- 4.16918 4.19091 4.19811 4.22210 4.24500 Beta virt. eigenvalues -- 4.25695 4.26966 4.28571 4.29902 4.31294 Beta virt. eigenvalues -- 4.34765 4.36486 4.37493 4.38569 4.39468 Beta virt. eigenvalues -- 4.41184 4.42497 4.44301 4.45920 4.47041 Beta virt. eigenvalues -- 4.48705 4.50203 4.51268 4.53640 4.54513 Beta virt. eigenvalues -- 4.56947 4.58551 4.59558 4.60472 4.61435 Beta virt. eigenvalues -- 4.63651 4.66083 4.67105 4.67699 4.68437 Beta virt. eigenvalues -- 4.71119 4.71997 4.74137 4.77306 4.77612 Beta virt. eigenvalues -- 4.79746 4.80452 4.83409 4.83864 4.87075 Beta virt. eigenvalues -- 4.87964 4.89693 4.92033 4.94645 4.95712 Beta virt. eigenvalues -- 4.96970 4.98024 4.99243 4.99833 5.00536 Beta virt. eigenvalues -- 5.01814 5.03705 5.04433 5.08411 5.09124 Beta virt. eigenvalues -- 5.10073 5.12117 5.14124 5.14536 5.16055 Beta virt. eigenvalues -- 5.18045 5.19720 5.20572 5.22474 5.23515 Beta virt. eigenvalues -- 5.24612 5.28244 5.29658 5.31022 5.31300 Beta virt. eigenvalues -- 5.34393 5.36148 5.40321 5.41017 5.42802 Beta virt. eigenvalues -- 5.44525 5.47150 5.49353 5.50783 5.53173 Beta virt. eigenvalues -- 5.58614 5.59383 5.61467 5.62721 5.64026 Beta virt. eigenvalues -- 5.68182 5.69652 5.75089 5.79797 5.82913 Beta virt. eigenvalues -- 5.86462 5.89908 5.90902 5.93212 5.94606 Beta virt. eigenvalues -- 5.95668 5.97108 5.98526 6.00855 6.08850 Beta virt. eigenvalues -- 6.10148 6.15236 6.24275 6.25547 6.29262 Beta virt. eigenvalues -- 6.30871 6.34540 6.39597 6.41786 6.45345 Beta virt. eigenvalues -- 6.46956 6.49751 6.50748 6.53637 6.54927 Beta virt. eigenvalues -- 6.55504 6.56940 6.57885 6.62615 6.65019 Beta virt. eigenvalues -- 6.65333 6.67416 6.70524 6.72556 6.73831 Beta virt. eigenvalues -- 6.79519 6.80545 6.84018 6.88797 6.90510 Beta virt. eigenvalues -- 6.92912 6.96032 6.98018 6.98475 7.01366 Beta virt. eigenvalues -- 7.03387 7.06523 7.07855 7.09744 7.13367 Beta virt. eigenvalues -- 7.15432 7.21258 7.22630 7.27015 7.32389 Beta virt. eigenvalues -- 7.40610 7.41096 7.43032 7.51083 7.60332 Beta virt. eigenvalues -- 7.72258 7.79165 7.84746 7.91837 8.20629 Beta virt. eigenvalues -- 8.35080 8.36752 13.52433 14.90920 15.26313 Beta virt. eigenvalues -- 15.43657 16.98531 17.40448 17.53380 18.06381 Beta virt. eigenvalues -- 18.83448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391516 0.325355 -0.002490 -0.026489 0.018391 -0.006709 2 C 0.325355 6.079374 0.381412 0.481578 -0.224235 -0.094142 3 H -0.002490 0.381412 0.370426 0.005776 0.006305 -0.000588 4 H -0.026489 0.481578 0.005776 0.443628 -0.049999 -0.031662 5 C 0.018391 -0.224235 0.006305 -0.049999 5.718000 0.353198 6 H -0.006709 -0.094142 -0.000588 -0.031662 0.353198 0.555750 7 C -0.017636 0.017917 -0.050371 -0.013980 -0.056249 -0.031349 8 H 0.008054 0.031031 0.002400 -0.003745 -0.100102 -0.026726 9 C -0.022696 -0.070632 -0.004218 0.005262 0.023533 -0.003915 10 H -0.000532 0.002662 -0.000208 0.001084 0.001742 0.000033 11 H -0.003153 -0.013730 -0.006243 -0.002725 -0.066407 0.002300 12 C 0.009726 0.012500 0.000445 -0.004152 -0.013564 0.014805 13 H 0.005316 0.004958 0.000081 -0.002038 -0.006127 -0.002383 14 H 0.001396 0.001228 0.000241 0.000121 -0.003095 -0.002159 15 H -0.001068 -0.001583 0.000023 -0.000215 0.012915 0.000938 16 O -0.003667 0.043036 0.007970 0.018428 -0.190269 -0.034054 17 O 0.001294 -0.013790 -0.003851 -0.003624 -0.047933 0.008723 18 H 0.000059 0.000877 -0.000318 -0.000424 -0.000902 0.009033 19 O -0.000218 0.023165 0.016537 0.004991 0.124952 0.009381 20 O 0.000920 -0.009405 0.002716 -0.000246 0.015982 0.001160 7 8 9 10 11 12 1 H -0.017636 0.008054 -0.022696 -0.000532 -0.003153 0.009726 2 C 0.017917 0.031031 -0.070632 0.002662 -0.013730 0.012500 3 H -0.050371 0.002400 -0.004218 -0.000208 -0.006243 0.000445 4 H -0.013980 -0.003745 0.005262 0.001084 -0.002725 -0.004152 5 C -0.056249 -0.100102 0.023533 0.001742 -0.066407 -0.013564 6 H -0.031349 -0.026726 -0.003915 0.000033 0.002300 0.014805 7 C 5.746901 0.401568 -0.179462 -0.150872 -0.025400 0.022308 8 H 0.401568 0.673991 -0.245224 -0.064054 -0.001917 0.043229 9 C -0.179462 -0.245224 6.071824 0.513260 0.483438 -0.066250 10 H -0.150872 -0.064054 0.513260 0.646528 -0.092100 -0.087278 11 H -0.025400 -0.001917 0.483438 -0.092100 0.617028 -0.048388 12 C 0.022308 0.043229 -0.066250 -0.087278 -0.048388 5.857207 13 H -0.021644 0.001935 0.003824 0.003347 -0.003743 0.323227 14 H -0.012193 0.010039 0.019514 -0.010639 0.006189 0.382383 15 H -0.008981 0.000659 -0.051512 -0.011409 -0.016009 0.480783 16 O 0.033829 0.020996 -0.007656 0.001891 0.005998 0.000404 17 O 0.006631 -0.054760 0.016727 0.001584 -0.000788 -0.002764 18 H 0.016422 -0.007328 0.002850 0.000374 -0.000268 -0.000535 19 O -0.200161 -0.087977 -0.002841 0.007531 0.032656 0.005207 20 O -0.089433 0.035395 -0.012518 -0.007016 -0.003632 -0.000982 13 14 15 16 17 18 1 H 0.005316 0.001396 -0.001068 -0.003667 0.001294 0.000059 2 C 0.004958 0.001228 -0.001583 0.043036 -0.013790 0.000877 3 H 0.000081 0.000241 0.000023 0.007970 -0.003851 -0.000318 4 H -0.002038 0.000121 -0.000215 0.018428 -0.003624 -0.000424 5 C -0.006127 -0.003095 0.012915 -0.190269 -0.047933 -0.000902 6 H -0.002383 -0.002159 0.000938 -0.034054 0.008723 0.009033 7 C -0.021644 -0.012193 -0.008981 0.033829 0.006631 0.016422 8 H 0.001935 0.010039 0.000659 0.020996 -0.054760 -0.007328 9 C 0.003824 0.019514 -0.051512 -0.007656 0.016727 0.002850 10 H 0.003347 -0.010639 -0.011409 0.001891 0.001584 0.000374 11 H -0.003743 0.006189 -0.016009 0.005998 -0.000788 -0.000268 12 C 0.323227 0.382383 0.480783 0.000404 -0.002764 -0.000535 13 H 0.369911 0.000456 -0.008917 0.001198 -0.000885 -0.000259 14 H 0.000456 0.355574 -0.003680 0.000616 -0.000368 -0.000234 15 H -0.008917 -0.003680 0.400140 -0.000723 -0.000035 -0.000023 16 O 0.001198 0.000616 -0.000723 8.765102 -0.171391 0.023392 17 O -0.000885 -0.000368 -0.000035 -0.171391 8.511461 0.181633 18 H -0.000259 -0.000234 -0.000023 0.023392 0.181633 0.510977 19 O 0.002122 0.001843 -0.000304 -0.027372 0.003866 -0.008666 20 O 0.000101 -0.001341 0.000330 -0.009673 -0.003562 -0.005039 19 20 1 H -0.000218 0.000920 2 C 0.023165 -0.009405 3 H 0.016537 0.002716 4 H 0.004991 -0.000246 5 C 0.124952 0.015982 6 H 0.009381 0.001160 7 C -0.200161 -0.089433 8 H -0.087977 0.035395 9 C -0.002841 -0.012518 10 H 0.007531 -0.007016 11 H 0.032656 -0.003632 12 C 0.005207 -0.000982 13 H 0.002122 0.000101 14 H 0.001843 -0.001341 15 H -0.000304 0.000330 16 O -0.027372 -0.009673 17 O 0.003866 -0.003562 18 H -0.008666 -0.005039 19 O 8.630969 -0.229007 20 O -0.229007 8.686747 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000196 -0.001036 -0.000086 -0.000129 -0.002036 0.000680 2 C -0.001036 0.002743 -0.000679 0.000755 -0.006996 -0.001734 3 H -0.000086 -0.000679 -0.000495 0.000061 -0.002336 -0.000224 4 H -0.000129 0.000755 0.000061 0.002084 -0.002917 -0.001399 5 C -0.002036 -0.006996 -0.002336 -0.002917 0.010968 0.005348 6 H 0.000680 -0.001734 -0.000224 -0.001399 0.005348 0.004990 7 C 0.002482 0.001539 0.003017 0.001254 0.020411 -0.003536 8 H 0.000189 0.005788 0.000924 0.000553 -0.013117 -0.006206 9 C 0.000725 -0.001771 -0.000254 0.000256 0.012401 0.004004 10 H 0.000045 -0.001940 -0.000543 0.000000 -0.000615 0.002096 11 H 0.000151 0.003430 0.001076 0.000217 0.005579 -0.001330 12 C -0.000515 -0.000803 -0.000249 -0.000169 -0.002422 0.000114 13 H -0.000091 -0.000551 -0.000108 -0.000098 -0.000387 0.000266 14 H -0.000008 -0.000048 -0.000002 0.000008 -0.000389 0.000142 15 H -0.000045 0.000049 0.000010 -0.000015 -0.000111 -0.000138 16 O 0.000056 -0.001083 0.000700 -0.000576 0.002059 0.000439 17 O 0.000022 0.000019 -0.000061 0.000015 -0.001442 -0.000388 18 H -0.000043 -0.000356 -0.000123 -0.000058 0.001400 0.000436 19 O -0.000395 0.006738 0.001021 0.000831 -0.020344 -0.002282 20 O -0.000207 -0.004764 -0.001217 -0.000715 0.001992 0.001309 7 8 9 10 11 12 1 H 0.002482 0.000189 0.000725 0.000045 0.000151 -0.000515 2 C 0.001539 0.005788 -0.001771 -0.001940 0.003430 -0.000803 3 H 0.003017 0.000924 -0.000254 -0.000543 0.001076 -0.000249 4 H 0.001254 0.000553 0.000256 0.000000 0.000217 -0.000169 5 C 0.020411 -0.013117 0.012401 -0.000615 0.005579 -0.002422 6 H -0.003536 -0.006206 0.004004 0.002096 -0.001330 0.000114 7 C 0.058249 0.027389 -0.064341 -0.079438 0.029003 -0.000879 8 H 0.027389 0.081761 -0.051259 -0.029217 0.005741 -0.000098 9 C -0.064341 -0.051259 0.062712 0.049122 -0.031232 0.004056 10 H -0.079438 -0.029217 0.049122 0.068194 -0.020691 0.000060 11 H 0.029003 0.005741 -0.031232 -0.020691 0.001015 0.007460 12 C -0.000879 -0.000098 0.004056 0.000060 0.007460 -0.005383 13 H -0.001715 -0.001140 0.002658 0.001875 -0.000376 -0.000471 14 H -0.000762 -0.000010 0.000800 0.000721 -0.000305 -0.000183 15 H 0.003544 0.000797 -0.000879 -0.004545 0.002776 -0.001066 16 O -0.004447 -0.001849 0.000585 0.000435 -0.000615 0.000265 17 O 0.001467 0.000997 -0.000079 -0.000094 0.000126 -0.000157 18 H 0.000294 -0.002154 0.000472 0.000033 0.000109 -0.000014 19 O -0.026890 -0.020572 0.023054 0.023597 -0.003973 0.000653 20 O 0.010384 0.011481 -0.008382 -0.003932 0.000249 -0.000076 13 14 15 16 17 18 1 H -0.000091 -0.000008 -0.000045 0.000056 0.000022 -0.000043 2 C -0.000551 -0.000048 0.000049 -0.001083 0.000019 -0.000356 3 H -0.000108 -0.000002 0.000010 0.000700 -0.000061 -0.000123 4 H -0.000098 0.000008 -0.000015 -0.000576 0.000015 -0.000058 5 C -0.000387 -0.000389 -0.000111 0.002059 -0.001442 0.001400 6 H 0.000266 0.000142 -0.000138 0.000439 -0.000388 0.000436 7 C -0.001715 -0.000762 0.003544 -0.004447 0.001467 0.000294 8 H -0.001140 -0.000010 0.000797 -0.001849 0.000997 -0.002154 9 C 0.002658 0.000800 -0.000879 0.000585 -0.000079 0.000472 10 H 0.001875 0.000721 -0.004545 0.000435 -0.000094 0.000033 11 H -0.000376 -0.000305 0.002776 -0.000615 0.000126 0.000109 12 C -0.000471 -0.000183 -0.001066 0.000265 -0.000157 -0.000014 13 H 0.000192 0.000033 -0.000485 0.000103 -0.000036 0.000004 14 H 0.000033 0.000172 -0.000018 0.000045 -0.000017 -0.000027 15 H -0.000485 -0.000018 0.000278 0.000002 -0.000004 0.000003 16 O 0.000103 0.000045 0.000002 0.008380 0.000328 -0.000280 17 O -0.000036 -0.000017 -0.000004 0.000328 -0.001217 -0.000463 18 H 0.000004 -0.000027 0.000003 -0.000280 -0.000463 0.001103 19 O 0.000169 -0.000068 -0.000220 0.003315 -0.000280 -0.001033 20 O -0.000003 0.000065 0.000001 -0.000344 -0.000651 -0.000026 19 20 1 H -0.000395 -0.000207 2 C 0.006738 -0.004764 3 H 0.001021 -0.001217 4 H 0.000831 -0.000715 5 C -0.020344 0.001992 6 H -0.002282 0.001309 7 C -0.026890 0.010384 8 H -0.020572 0.011481 9 C 0.023054 -0.008382 10 H 0.023597 -0.003932 11 H -0.003973 0.000249 12 C 0.000653 -0.000076 13 H 0.000169 -0.000003 14 H -0.000068 0.000065 15 H -0.000220 0.000001 16 O 0.003315 -0.000344 17 O -0.000280 -0.000651 18 H -0.001033 -0.000026 19 O 0.459222 -0.151556 20 O -0.151556 0.848339 Mulliken charges and spin densities: 1 2 1 H 0.322633 -0.000439 2 C -0.977577 -0.000697 3 H 0.273957 0.000432 4 H 0.178433 -0.000041 5 C 0.483865 0.007046 6 H 0.278366 0.002588 7 C 0.612155 -0.022972 8 H 0.362537 0.009999 9 C -0.473308 0.002650 10 H 0.244073 0.005165 11 H 0.136896 -0.001589 12 C -0.928312 0.000123 13 H 0.329518 -0.000160 14 H 0.254109 0.000148 15 H 0.208670 -0.000069 16 O -0.478053 0.007519 17 O -0.428170 -0.001915 18 H 0.278380 -0.000721 19 O -0.306675 0.290987 20 O -0.371495 0.701947 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.202554 -0.000745 5 C 0.762231 0.009634 7 C 0.974692 -0.012974 9 C -0.092340 0.006225 12 C -0.136015 0.000042 16 O -0.478053 0.007519 17 O -0.149790 -0.002636 19 O -0.306675 0.290987 20 O -0.371495 0.701947 Electronic spatial extent (au): = 1309.5096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7332 Y= -0.4390 Z= -0.2222 Tot= 3.7655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8858 YY= -56.5371 ZZ= -55.4445 XY= 1.5242 XZ= 0.4409 YZ= -4.5526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0700 YY= -0.5813 ZZ= 0.5113 XY= 1.5242 XZ= 0.4409 YZ= -4.5526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8283 YYY= -1.8915 ZZZ= 1.7080 XYY= -0.6858 XXY= 10.9465 XXZ= -0.6253 XZZ= 3.2704 YZZ= 3.2423 YYZ= -3.0394 XYZ= -5.7746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.9971 YYYY= -463.4554 ZZZZ= -309.6997 XXXY= 16.4655 XXXZ= -11.3785 YYYX= -8.9047 YYYZ= -1.6346 ZZZX= -2.5251 ZZZY= 0.0076 XXYY= -231.2964 XXZZ= -201.9348 YYZZ= -130.3908 XXYZ= -11.4873 YYXZ= -4.7312 ZZXY= 5.8624 N-N= 5.094577897656D+02 E-N=-2.185406283845D+03 KE= 4.946835215260D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05358 0.01912 0.01787 2 C(13) 0.00003 0.03610 0.01288 0.01204 3 H(1) -0.00002 -0.08279 -0.02954 -0.02762 4 H(1) -0.00001 -0.04404 -0.01572 -0.01469 5 C(13) 0.00884 9.93312 3.54439 3.31333 6 H(1) 0.00127 5.68565 2.02878 1.89653 7 C(13) -0.00961 -10.79918 -3.85342 -3.60222 8 H(1) 0.00195 8.71384 3.10931 2.90662 9 C(13) 0.00186 2.08653 0.74453 0.69599 10 H(1) -0.00011 -0.48850 -0.17431 -0.16295 11 H(1) -0.00013 -0.58126 -0.20741 -0.19389 12 C(13) 0.00007 0.07643 0.02727 0.02549 13 H(1) 0.00002 0.09398 0.03353 0.03135 14 H(1) 0.00006 0.26607 0.09494 0.08875 15 H(1) 0.00004 0.16943 0.06046 0.05652 16 O(17) 0.00087 -0.52764 -0.18828 -0.17600 17 O(17) 0.00005 -0.02747 -0.00980 -0.00916 18 H(1) 0.00020 0.90157 0.32170 0.30073 19 O(17) 0.04139 -25.09034 -8.95286 -8.36924 20 O(17) 0.03981 -24.12996 -8.61017 -8.04889 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000554 0.002257 -0.001703 2 Atom -0.002707 0.005660 -0.002953 3 Atom -0.004242 0.004927 -0.000685 4 Atom -0.001755 0.003226 -0.001471 5 Atom -0.011668 0.026779 -0.015111 6 Atom -0.002090 0.002925 -0.000834 7 Atom 0.002259 0.003741 -0.006000 8 Atom -0.001773 -0.005470 0.007244 9 Atom 0.009720 -0.003800 -0.005919 10 Atom 0.009134 -0.004718 -0.004416 11 Atom 0.005975 -0.002210 -0.003764 12 Atom 0.002126 -0.000764 -0.001363 13 Atom 0.000949 0.000096 -0.001044 14 Atom 0.000986 -0.000944 -0.000042 15 Atom 0.001579 -0.000715 -0.000864 16 Atom -0.025137 0.040906 -0.015768 17 Atom 0.000204 -0.003235 0.003031 18 Atom -0.005579 -0.001238 0.006818 19 Atom -0.345999 0.674956 -0.328957 20 Atom -0.599402 1.251191 -0.651789 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002653 -0.000913 -0.001268 2 Atom 0.002674 -0.000408 -0.001757 3 Atom 0.001794 -0.001196 -0.006167 4 Atom 0.000561 -0.000099 -0.001220 5 Atom -0.005606 -0.000694 0.005975 6 Atom 0.002488 0.001872 0.003090 7 Atom 0.007084 0.006438 0.009447 8 Atom 0.005834 0.010160 0.009389 9 Atom 0.007112 0.001204 0.000448 10 Atom -0.000517 0.003247 -0.000080 11 Atom 0.004263 -0.001658 -0.000870 12 Atom 0.001815 0.001193 0.000499 13 Atom 0.001715 0.000840 0.000678 14 Atom 0.001158 0.001882 0.000860 15 Atom 0.000873 0.000745 0.000238 16 Atom -0.003752 -0.002452 0.022089 17 Atom -0.001265 0.000953 0.004861 18 Atom -0.006541 -0.008684 0.012070 19 Atom -0.838698 0.517402 -0.811961 20 Atom -1.603908 0.883550 -1.514932 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.204 -0.429 -0.401 0.7359 -0.2565 0.6266 1 H(1) Bbb -0.0020 -1.069 -0.382 -0.357 -0.4530 0.5013 0.7372 Bcc 0.0043 2.273 0.811 0.758 0.5032 0.8264 -0.2527 Baa -0.0035 -0.474 -0.169 -0.158 0.8695 -0.3243 -0.3726 2 C(13) Bbb -0.0032 -0.436 -0.155 -0.145 0.4109 0.0562 0.9100 Bcc 0.0068 0.909 0.324 0.303 0.2741 0.9443 -0.1821 Baa -0.0047 -2.491 -0.889 -0.831 0.3817 0.4482 0.8084 3 H(1) Bbb -0.0046 -2.440 -0.871 -0.814 0.9107 -0.3318 -0.2461 Bcc 0.0092 4.931 1.759 1.645 0.1579 0.8301 -0.5348 Baa -0.0018 -0.979 -0.349 -0.327 0.8735 -0.2034 -0.4423 4 H(1) Bbb -0.0017 -0.933 -0.333 -0.311 0.4752 0.1586 0.8655 Bcc 0.0036 1.912 0.682 0.638 0.1059 0.9662 -0.2352 Baa -0.0159 -2.140 -0.764 -0.714 -0.0250 -0.1417 0.9896 5 C(13) Bbb -0.0125 -1.672 -0.597 -0.558 0.9899 0.1347 0.0443 Bcc 0.0284 3.812 1.360 1.272 -0.1395 0.9807 0.1369 Baa -0.0035 -1.844 -0.658 -0.615 0.8568 -0.0881 -0.5080 6 H(1) Bbb -0.0024 -1.284 -0.458 -0.428 0.3666 -0.5887 0.7205 Bcc 0.0059 3.128 1.116 1.043 0.3625 0.8036 0.4721 Baa -0.0121 -1.621 -0.578 -0.541 -0.1736 -0.4465 0.8778 7 C(13) Bbb -0.0039 -0.525 -0.187 -0.175 0.8046 -0.5782 -0.1350 Bcc 0.0160 2.146 0.766 0.716 0.5678 0.6829 0.4596 Baa -0.0105 -5.607 -2.001 -1.870 -0.1429 0.9064 -0.3976 8 H(1) Bbb -0.0084 -4.461 -1.592 -1.488 0.8579 -0.0868 -0.5064 Bcc 0.0189 10.068 3.593 3.358 0.4935 0.4135 0.7652 Baa -0.0069 -0.920 -0.328 -0.307 -0.3977 0.9145 0.0742 9 C(13) Bbb -0.0060 -0.805 -0.287 -0.269 -0.0332 -0.0951 0.9949 Bcc 0.0129 1.726 0.616 0.576 0.9169 0.3932 0.0682 Baa -0.0052 -2.752 -0.982 -0.918 -0.2237 -0.0878 0.9707 10 H(1) Bbb -0.0047 -2.526 -0.901 -0.842 0.0152 0.9955 0.0936 Bcc 0.0099 5.277 1.883 1.760 0.9745 -0.0357 0.2214 Baa -0.0042 -2.236 -0.798 -0.746 -0.1574 0.6609 0.7338 11 H(1) Bbb -0.0039 -2.078 -0.741 -0.693 0.3883 -0.6417 0.6613 Bcc 0.0081 4.314 1.539 1.439 0.9080 0.3891 -0.1556 Baa -0.0018 -0.235 -0.084 -0.079 -0.4212 0.3505 0.8365 12 C(13) Bbb -0.0016 -0.215 -0.077 -0.072 -0.2551 0.8393 -0.4801 Bcc 0.0034 0.450 0.161 0.150 0.8704 0.4156 0.2641 Baa -0.0014 -0.728 -0.260 -0.243 -0.1403 -0.2765 0.9507 13 H(1) Bbb -0.0012 -0.663 -0.237 -0.221 -0.6408 0.7573 0.1257 Bcc 0.0026 1.392 0.497 0.464 0.7548 0.5916 0.2834 Baa -0.0015 -0.798 -0.285 -0.266 -0.6292 0.6459 0.4323 14 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 -0.2170 -0.6801 0.7003 Bcc 0.0030 1.577 0.563 0.526 0.7463 0.3468 0.5681 Baa -0.0011 -0.573 -0.205 -0.191 -0.2992 0.0988 0.9491 15 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 -0.2669 0.9463 -0.1827 Bcc 0.0021 1.110 0.396 0.370 0.9161 0.3079 0.2567 Baa -0.0259 1.872 0.668 0.624 0.9148 -0.0796 0.3960 16 O(17) Bbb -0.0229 1.656 0.591 0.552 -0.3996 -0.3209 0.8587 Bcc 0.0488 -3.528 -1.259 -1.177 -0.0587 0.9438 0.3253 Baa -0.0063 0.453 0.162 0.151 0.2356 0.8511 -0.4692 17 O(17) Bbb 0.0006 -0.042 -0.015 -0.014 0.9709 -0.2279 0.0742 Bcc 0.0057 -0.412 -0.147 -0.137 0.0438 0.4730 0.8800 Baa -0.0103 -5.496 -1.961 -1.833 0.7971 0.6035 -0.0211 18 H(1) Bbb -0.0098 -5.235 -1.868 -1.746 0.4613 -0.5860 0.6662 Bcc 0.0201 10.731 3.829 3.579 -0.3896 0.5408 0.7455 Baa -0.8586 62.128 22.169 20.724 0.7992 0.1260 -0.5877 19 O(17) Bbb -0.7620 55.139 19.675 18.392 0.4009 0.6168 0.6774 Bcc 1.6206 -117.267 -41.844 -39.116 -0.4478 0.7770 -0.4424 Baa -1.5270 110.493 39.427 36.856 0.8903 0.4256 -0.1622 20 O(17) Bbb -1.4891 107.750 38.448 35.942 -0.0569 0.4573 0.8875 Bcc 3.0161 -218.243 -77.874 -72.798 -0.4518 0.7809 -0.4314 --------------------------------------------------------------------------------- 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 -0.003364699 0.000975772 0.001009141 2 6 0.000377721 0.000694337 0.001343823 3 1 0.001177084 -0.001582438 0.003123294 4 1 0.001791416 0.003578679 0.000639070 5 6 -0.004549974 0.000846120 -0.000215655 6 1 -0.000535587 0.001919174 -0.002354391 7 6 -0.002790426 0.002337809 -0.003925746 8 1 0.000909713 -0.001448027 -0.002364431 9 6 -0.000682816 -0.000581432 0.000827670 10 1 -0.001154138 -0.003982686 -0.000201189 11 1 -0.001079144 0.000504731 0.003423914 12 6 -0.000572129 0.000428132 -0.000498629 13 1 -0.000288222 0.003704993 -0.000044868 14 1 0.000269869 -0.000629669 -0.004031871 15 1 -0.004186070 -0.000750072 0.000347578 16 8 0.004096036 0.005980479 0.013608918 17 8 0.002114157 0.004207273 -0.017714253 18 1 0.003469659 -0.010330080 0.002528787 19 8 -0.014406860 0.001509828 0.010591502 20 8 0.019404410 -0.007382925 -0.006092665 ------------------------------------------------------------------- Cartesian Forces: Max 0.019404410 RMS 0.005298347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021615226 RMS 0.003946521 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00294 0.00375 0.00404 0.00610 Eigenvalues --- 0.00764 0.01290 0.03416 0.03752 0.03981 Eigenvalues --- 0.04723 0.04761 0.04799 0.05305 0.05549 Eigenvalues --- 0.05552 0.05754 0.07728 0.07882 0.08466 Eigenvalues --- 0.12306 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16981 0.17210 Eigenvalues --- 0.19468 0.19708 0.21924 0.25000 0.25000 Eigenvalues --- 0.28194 0.28902 0.29467 0.29668 0.33793 Eigenvalues --- 0.34032 0.34043 0.34083 0.34180 0.34212 Eigenvalues --- 0.34299 0.34328 0.34355 0.34474 0.35722 Eigenvalues --- 0.38013 0.40938 0.51386 0.60672 RFO step: Lambda=-4.03087757D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05489919 RMS(Int)= 0.00175479 Iteration 2 RMS(Cart)= 0.00170441 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00002479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06828 -0.00358 0.00000 -0.01032 -0.01032 2.05796 R2 2.06780 -0.00363 0.00000 -0.01045 -0.01045 2.05735 R3 2.06736 -0.00403 0.00000 -0.01159 -0.01159 2.05577 R4 2.88631 -0.00699 0.00000 -0.02325 -0.02325 2.86306 R5 2.07681 -0.00301 0.00000 -0.00881 -0.00881 2.06801 R6 2.91717 -0.00773 0.00000 -0.02705 -0.02705 2.89012 R7 2.70299 -0.00978 0.00000 -0.02365 -0.02365 2.67934 R8 2.06537 -0.00286 0.00000 -0.00819 -0.00819 2.05718 R9 2.89038 -0.00765 0.00000 -0.02561 -0.02561 2.86477 R10 2.77819 -0.00877 0.00000 -0.02428 -0.02428 2.75391 R11 2.07257 -0.00414 0.00000 -0.01202 -0.01202 2.06054 R12 2.07190 -0.00359 0.00000 -0.01041 -0.01041 2.06150 R13 2.90208 -0.00682 0.00000 -0.02327 -0.02327 2.87880 R14 2.07028 -0.00361 0.00000 -0.01043 -0.01043 2.05984 R15 2.07276 -0.00403 0.00000 -0.01171 -0.01171 2.06105 R16 2.06973 -0.00426 0.00000 -0.01230 -0.01230 2.05743 R17 2.74346 -0.01726 0.00000 -0.04492 -0.04492 2.69854 R18 1.85192 -0.01115 0.00000 -0.02153 -0.02153 1.83039 R19 2.50413 -0.02162 0.00000 -0.03539 -0.03539 2.46874 A1 1.89945 0.00061 0.00000 0.00230 0.00228 1.90172 A2 1.88729 0.00059 0.00000 0.00406 0.00406 1.89135 A3 1.93112 -0.00076 0.00000 -0.00518 -0.00519 1.92593 A4 1.89446 0.00063 0.00000 0.00483 0.00483 1.89929 A5 1.94026 -0.00071 0.00000 -0.00460 -0.00461 1.93566 A6 1.91013 -0.00029 0.00000 -0.00098 -0.00098 1.90915 A7 1.92920 0.00025 0.00000 -0.00063 -0.00069 1.92851 A8 2.00821 -0.00205 0.00000 -0.01248 -0.01250 1.99571 A9 1.81636 0.00145 0.00000 0.00778 0.00776 1.82412 A10 1.86548 0.00060 0.00000 -0.00004 -0.00008 1.86540 A11 1.89113 -0.00009 0.00000 0.00725 0.00724 1.89837 A12 1.95159 -0.00008 0.00000 -0.00074 -0.00071 1.95088 A13 1.90153 0.00061 0.00000 0.00200 0.00195 1.90348 A14 2.02168 -0.00311 0.00000 -0.02005 -0.02007 2.00161 A15 1.91287 0.00128 0.00000 0.00496 0.00489 1.91776 A16 1.92812 0.00107 0.00000 0.00465 0.00461 1.93273 A17 1.84693 -0.00013 0.00000 0.01107 0.01104 1.85796 A18 1.84422 0.00053 0.00000 0.00016 0.00013 1.84435 A19 1.87205 0.00076 0.00000 0.00513 0.00518 1.87723 A20 1.91419 0.00071 0.00000 -0.00226 -0.00235 1.91184 A21 1.98100 -0.00286 0.00000 -0.01494 -0.01498 1.96602 A22 1.85867 -0.00024 0.00000 0.00588 0.00587 1.86454 A23 1.90856 0.00116 0.00000 0.00947 0.00949 1.91805 A24 1.92466 0.00064 0.00000 -0.00166 -0.00177 1.92289 A25 1.96030 -0.00110 0.00000 -0.00766 -0.00767 1.95262 A26 1.94472 -0.00066 0.00000 -0.00435 -0.00437 1.94036 A27 1.91988 0.00003 0.00000 0.00146 0.00147 1.92135 A28 1.88173 0.00069 0.00000 0.00190 0.00186 1.88359 A29 1.87528 0.00061 0.00000 0.00433 0.00434 1.87961 A30 1.87867 0.00054 0.00000 0.00514 0.00514 1.88381 A31 1.90621 -0.00333 0.00000 -0.01311 -0.01311 1.89309 A32 1.73652 -0.00069 0.00000 -0.00420 -0.00420 1.73232 A33 1.96562 -0.00249 0.00000 -0.00979 -0.00979 1.95583 D1 -0.97065 0.00034 0.00000 0.00618 0.00618 -0.96447 D2 1.14412 -0.00016 0.00000 -0.00336 -0.00334 1.14078 D3 -2.99763 -0.00045 0.00000 -0.00617 -0.00618 -3.00381 D4 -3.08336 0.00056 0.00000 0.00988 0.00987 -3.07350 D5 -0.96859 0.00006 0.00000 0.00034 0.00035 -0.96825 D6 1.17284 -0.00023 0.00000 -0.00248 -0.00249 1.17035 D7 1.10731 0.00041 0.00000 0.00740 0.00739 1.11470 D8 -3.06111 -0.00009 0.00000 -0.00214 -0.00212 -3.06323 D9 -0.91967 -0.00038 0.00000 -0.00495 -0.00496 -0.92464 D10 3.12458 0.00082 0.00000 0.02073 0.02072 -3.13788 D11 -0.97263 0.00040 0.00000 0.01338 0.01339 -0.95924 D12 1.11124 -0.00007 0.00000 0.00367 0.00366 1.11490 D13 -1.00949 0.00022 0.00000 0.01154 0.01154 -0.99795 D14 1.17648 -0.00020 0.00000 0.00420 0.00421 1.18070 D15 -3.02284 -0.00067 0.00000 -0.00552 -0.00551 -3.02835 D16 1.05736 0.00044 0.00000 0.01992 0.01990 1.07727 D17 -3.03984 0.00002 0.00000 0.01257 0.01257 -3.02727 D18 -0.95598 -0.00045 0.00000 0.00286 0.00284 -0.95314 D19 3.07443 0.00068 0.00000 -0.00499 -0.00496 3.06947 D20 1.02095 -0.00029 0.00000 -0.01151 -0.01153 1.00942 D21 -1.03057 -0.00093 0.00000 -0.01556 -0.01556 -1.04613 D22 3.08150 0.00057 0.00000 0.02977 0.02980 3.11129 D23 1.06970 0.00008 0.00000 0.02122 0.02126 1.09097 D24 -1.09162 0.00077 0.00000 0.03591 0.03591 -1.05570 D25 -1.02939 -0.00013 0.00000 0.02067 0.02067 -1.00872 D26 -3.04119 -0.00062 0.00000 0.01212 0.01214 -3.02905 D27 1.08068 0.00007 0.00000 0.02681 0.02679 1.10747 D28 0.96051 0.00050 0.00000 0.03589 0.03587 0.99639 D29 -1.05128 0.00001 0.00000 0.02734 0.02734 -1.02394 D30 3.07059 0.00070 0.00000 0.04203 0.04199 3.11258 D31 1.42261 0.00147 0.00000 0.02325 0.02329 1.44591 D32 -0.62526 0.00018 0.00000 0.01235 0.01233 -0.61292 D33 -2.67072 -0.00122 0.00000 0.00189 0.00186 -2.66885 D34 1.16076 -0.00034 0.00000 -0.00919 -0.00915 1.15161 D35 -0.95259 0.00001 0.00000 -0.00312 -0.00310 -0.95570 D36 -3.03462 -0.00026 0.00000 -0.00772 -0.00769 -3.04231 D37 -3.03302 -0.00043 0.00000 -0.00579 -0.00579 -3.03881 D38 1.13682 -0.00008 0.00000 0.00028 0.00026 1.13707 D39 -0.94521 -0.00035 0.00000 -0.00432 -0.00433 -0.94954 D40 -0.99485 0.00033 0.00000 0.00597 0.00597 -0.98887 D41 -3.10820 0.00068 0.00000 0.01204 0.01202 -3.09618 D42 1.09296 0.00041 0.00000 0.00744 0.00743 1.10039 D43 1.73694 -0.00145 0.00000 -0.14355 -0.14355 1.59338 Item Value Threshold Converged? Maximum Force 0.021615 0.000450 NO RMS Force 0.003947 0.000300 NO Maximum Displacement 0.287108 0.001800 NO RMS Displacement 0.054907 0.001200 NO Predicted change in Energy=-2.099306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.199773 -1.716518 -1.475332 2 6 0 0.128307 -1.561954 -1.356813 3 1 0 -0.230418 -0.932929 -2.169780 4 1 0 -0.366239 -2.529047 -1.416875 5 6 0 -0.167086 -0.928679 -0.012518 6 1 0 0.256674 -1.531628 0.796474 7 6 0 0.386202 0.487540 0.152475 8 1 0 0.129454 0.856251 1.144044 9 6 0 1.875189 0.618931 -0.100154 10 1 0 2.137231 1.670803 0.017554 11 1 0 2.094586 0.352658 -1.135055 12 6 0 2.708561 -0.232356 0.849342 13 1 0 2.547403 -1.298096 0.686936 14 1 0 2.468629 -0.011410 1.890092 15 1 0 3.768051 -0.031301 0.699576 16 8 0 -1.580925 -0.956355 0.090338 17 8 0 -1.950474 -0.462841 1.378388 18 1 0 -2.054621 0.475449 1.161701 19 8 0 -0.255421 1.384360 -0.800299 20 8 0 -1.411675 1.812840 -0.368838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089026 0.000000 3 H 1.772489 1.088702 0.000000 4 H 1.765224 1.087866 1.770002 0.000000 5 C 2.151469 1.515066 2.158196 2.138471 0.000000 6 H 2.466723 2.157323 3.065022 2.506348 1.094343 7 C 2.858239 2.558298 2.791204 3.482647 1.529388 8 H 3.824377 3.478794 3.783134 4.273671 2.147451 9 C 2.793139 3.063829 3.335446 4.082587 2.563915 10 H 3.818570 4.046650 4.143623 5.095458 3.473915 11 H 2.279905 2.753392 2.851145 3.799909 2.831443 12 C 3.143770 3.645911 4.271241 4.457009 3.081722 13 H 2.581973 3.177822 4.001307 3.798759 2.827393 14 H 3.980386 4.292282 4.961513 5.031005 3.377617 15 H 3.763806 4.451895 5.003388 5.273562 4.098496 16 O 3.280466 2.320015 2.632974 2.494096 1.417846 17 O 4.431646 3.607035 3.971029 3.820014 2.309134 18 H 4.727552 3.906289 4.050927 4.304263 2.629288 19 O 3.491233 3.022866 2.691826 3.963231 2.445108 20 O 4.527733 3.838864 3.489701 4.587298 3.031814 6 7 8 9 10 6 H 0.000000 7 C 2.123335 0.000000 8 H 2.416393 1.088612 0.000000 9 C 2.836976 1.515971 2.156836 0.000000 10 H 3.794571 2.117644 2.442057 1.090393 0.000000 11 H 3.264851 2.143479 3.051171 1.090897 1.751523 12 C 2.775366 2.529274 2.814909 1.523398 2.154136 13 H 2.305206 2.853933 3.270571 2.178617 3.070940 14 H 2.898242 2.757674 2.604067 2.170387 2.538910 15 H 3.819704 3.464884 3.771564 2.155295 2.453953 16 O 2.050936 2.440959 2.705777 3.802964 4.553234 17 O 2.520403 2.804664 2.474070 4.241699 4.807665 18 H 3.082828 2.641269 2.217094 4.129924 4.506614 19 O 3.363764 1.457307 2.051218 2.369722 2.544744 20 O 3.914946 2.293589 2.361980 3.507290 3.572703 11 12 13 14 15 11 H 0.000000 12 C 2.158017 0.000000 13 H 2.499936 1.090022 0.000000 14 H 3.069848 1.090663 1.763335 0.000000 15 H 2.512724 1.088748 1.759236 1.762448 0.000000 16 O 4.089558 4.415875 4.185189 4.531106 5.462457 17 O 4.831660 4.694638 4.626732 4.471476 5.774820 18 H 4.744057 4.825605 4.954743 4.607317 5.862923 19 O 2.588243 3.757696 4.154907 4.075147 4.521289 20 O 3.874672 4.758481 5.144597 4.846381 5.601065 16 17 18 19 20 16 O 0.000000 17 O 1.428004 0.000000 18 H 1.849937 0.968601 0.000000 19 O 2.833573 3.321451 2.812949 0.000000 20 O 2.812104 2.919217 2.131793 1.306399 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.237512 -1.648178 1.516483 2 6 0 -0.162952 -1.513515 1.401749 3 1 0 0.199123 -0.864304 2.197173 4 1 0 0.316364 -2.485486 1.496509 5 6 0 0.152214 -0.927944 0.040426 6 1 0 -0.274520 -1.549994 -0.752378 7 6 0 -0.378211 0.490405 -0.173959 8 1 0 -0.108379 0.823409 -1.174647 9 6 0 -1.866900 0.652042 0.062357 10 1 0 -2.112020 1.703424 -0.090838 11 1 0 -2.098157 0.422237 1.103398 12 6 0 -2.705899 -0.216550 -0.866282 13 1 0 -2.562197 -1.278855 -0.668785 14 1 0 -2.454754 -0.032537 -1.911563 15 1 0 -3.763314 0.005004 -0.731527 16 8 0 1.566209 -0.980028 -0.050101 17 8 0 1.952969 -0.533446 -1.350168 18 1 0 2.069725 0.409618 -1.162586 19 8 0 0.269733 1.407473 0.754964 20 8 0 1.435605 1.804630 0.319432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497748 1.2688249 1.0624169 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.5498068075 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.5367469347 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.015467 0.004214 0.008927 Ang= 2.10 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) = -497.864966016 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000319029 -0.000353404 -0.000438973 2 6 0.001123064 -0.000543090 -0.000195912 3 1 0.000080360 -0.000123239 -0.000198893 4 1 0.000080368 0.000050136 -0.000229552 5 6 -0.003092543 -0.002128411 -0.001901025 6 1 -0.000444896 0.000060105 0.000210039 7 6 0.001039037 0.001922907 -0.003884399 8 1 0.000642513 0.000847721 0.000001215 9 6 0.000823637 -0.000029401 0.000907890 10 1 0.000410418 -0.000121799 0.000004989 11 1 -0.000193893 0.000578205 0.000009726 12 6 0.001144235 0.000147684 -0.000080404 13 1 0.000404663 0.000164187 0.000084566 14 1 0.000063636 -0.000184445 0.000109844 15 1 0.000030842 -0.000293557 0.000359713 16 8 0.001595486 0.000476279 0.005695038 17 8 0.000643538 -0.000122098 -0.005321310 18 1 -0.003057421 0.000761245 0.001958159 19 8 -0.004307443 -0.000074537 0.004677501 20 8 0.003333429 -0.001034489 -0.001768212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695038 RMS 0.001724377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008683222 RMS 0.001420468 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= -1.65D-03 DEPred=-2.10D-03 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1291D-01 Trust test= 7.85D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00294 0.00373 0.00404 0.00757 Eigenvalues --- 0.00818 0.01305 0.03521 0.03868 0.04048 Eigenvalues --- 0.04782 0.04809 0.04979 0.05375 0.05555 Eigenvalues --- 0.05608 0.05778 0.07613 0.07717 0.08316 Eigenvalues --- 0.12195 0.15604 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.16875 0.17014 Eigenvalues --- 0.19546 0.19647 0.22067 0.23594 0.25087 Eigenvalues --- 0.28409 0.29091 0.29569 0.31284 0.33814 Eigenvalues --- 0.34026 0.34048 0.34121 0.34178 0.34258 Eigenvalues --- 0.34274 0.34343 0.34416 0.34558 0.35242 Eigenvalues --- 0.37051 0.41516 0.51207 0.56917 RFO step: Lambda=-2.17400921D-03 EMin= 2.27058462D-03 Quartic linear search produced a step of -0.16620. Iteration 1 RMS(Cart)= 0.08833801 RMS(Int)= 0.01643995 Iteration 2 RMS(Cart)= 0.02743625 RMS(Int)= 0.00220563 Iteration 3 RMS(Cart)= 0.00206381 RMS(Int)= 0.00001176 Iteration 4 RMS(Cart)= 0.00000664 RMS(Int)= 0.00001101 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00022 0.00172 -0.00843 -0.00672 2.05124 R2 2.05735 0.00005 0.00174 -0.00788 -0.00615 2.05120 R3 2.05577 -0.00007 0.00193 -0.00904 -0.00711 2.04866 R4 2.86306 0.00153 0.00386 -0.01347 -0.00961 2.85345 R5 2.06801 -0.00005 0.00146 -0.00687 -0.00540 2.06260 R6 2.89012 0.00305 0.00450 -0.01164 -0.00715 2.88298 R7 2.67934 0.00096 0.00393 -0.01612 -0.01219 2.66715 R8 2.05718 0.00014 0.00136 -0.00594 -0.00458 2.05260 R9 2.86477 0.00243 0.00426 -0.01271 -0.00846 2.85631 R10 2.75391 -0.00215 0.00403 -0.02365 -0.01962 2.73429 R11 2.06054 -0.00002 0.00200 -0.00925 -0.00726 2.05329 R12 2.06150 -0.00019 0.00173 -0.00843 -0.00670 2.05479 R13 2.87880 0.00129 0.00387 -0.01409 -0.01022 2.86858 R14 2.05984 -0.00023 0.00173 -0.00856 -0.00683 2.05302 R15 2.06105 0.00005 0.00195 -0.00883 -0.00689 2.05417 R16 2.05743 -0.00007 0.00204 -0.00960 -0.00756 2.04988 R17 2.69854 -0.00219 0.00747 -0.03923 -0.03176 2.66677 R18 1.83039 0.00063 0.00358 -0.01545 -0.01187 1.81852 R19 2.46874 -0.00387 0.00588 -0.03246 -0.02658 2.44215 A1 1.90172 -0.00040 -0.00038 0.00037 -0.00001 1.90171 A2 1.89135 -0.00045 -0.00068 0.00071 0.00004 1.89139 A3 1.92593 0.00077 0.00086 0.00038 0.00124 1.92717 A4 1.89929 -0.00024 -0.00080 0.00176 0.00096 1.90025 A5 1.93566 0.00017 0.00077 -0.00264 -0.00187 1.93378 A6 1.90915 0.00012 0.00016 -0.00048 -0.00032 1.90883 A7 1.92851 0.00016 0.00012 -0.00376 -0.00368 1.92483 A8 1.99571 -0.00001 0.00208 -0.00761 -0.00558 1.99013 A9 1.82412 -0.00069 -0.00129 0.00614 0.00486 1.82899 A10 1.86540 -0.00050 0.00001 -0.00520 -0.00522 1.86018 A11 1.89837 -0.00037 -0.00120 0.00069 -0.00049 1.89788 A12 1.95088 0.00142 0.00012 0.01023 0.01036 1.96124 A13 1.90348 0.00014 -0.00032 0.00035 0.00001 1.90349 A14 2.00161 0.00138 0.00334 -0.00518 -0.00187 1.99974 A15 1.91776 -0.00107 -0.00081 0.00316 0.00235 1.92011 A16 1.93273 -0.00115 -0.00077 -0.00530 -0.00605 1.92668 A17 1.85796 -0.00037 -0.00183 -0.00182 -0.00363 1.85433 A18 1.84435 0.00094 -0.00002 0.00930 0.00928 1.85363 A19 1.87723 -0.00035 -0.00086 0.00291 0.00204 1.87927 A20 1.91184 -0.00069 0.00039 -0.00296 -0.00255 1.90929 A21 1.96602 0.00187 0.00249 -0.00306 -0.00057 1.96545 A22 1.86454 0.00013 -0.00098 0.00069 -0.00028 1.86426 A23 1.91805 -0.00079 -0.00158 0.00272 0.00113 1.91919 A24 1.92289 -0.00026 0.00029 -0.00004 0.00027 1.92316 A25 1.95262 0.00026 0.00128 -0.00466 -0.00339 1.94924 A26 1.94036 0.00013 0.00073 -0.00254 -0.00182 1.93854 A27 1.92135 0.00054 -0.00024 0.00390 0.00366 1.92501 A28 1.88359 -0.00021 -0.00031 0.00035 0.00004 1.88363 A29 1.87961 -0.00045 -0.00072 0.00077 0.00005 1.87966 A30 1.88381 -0.00032 -0.00085 0.00245 0.00160 1.88541 A31 1.89309 0.00868 0.00218 0.01905 0.02123 1.91432 A32 1.73232 0.00504 0.00070 0.02305 0.02375 1.75607 A33 1.95583 0.00135 0.00163 -0.00296 -0.00133 1.95450 D1 -0.96447 0.00003 -0.00103 0.01239 0.01136 -0.95311 D2 1.14078 -0.00052 0.00055 -0.00254 -0.00198 1.13880 D3 -3.00381 0.00077 0.00103 0.01001 0.01104 -2.99277 D4 -3.07350 -0.00009 -0.00164 0.01342 0.01178 -3.06172 D5 -0.96825 -0.00064 -0.00006 -0.00151 -0.00156 -0.96980 D6 1.17035 0.00064 0.00041 0.01104 0.01146 1.18181 D7 1.11470 0.00002 -0.00123 0.01320 0.01197 1.12667 D8 -3.06323 -0.00052 0.00035 -0.00173 -0.00137 -3.06460 D9 -0.92464 0.00076 0.00083 0.01082 0.01165 -0.91299 D10 -3.13788 0.00026 -0.00344 0.08566 0.08221 -3.05568 D11 -0.95924 -0.00013 -0.00223 0.07507 0.07283 -0.88640 D12 1.11490 0.00123 -0.00061 0.08587 0.08525 1.20015 D13 -0.99795 0.00008 -0.00192 0.07211 0.07021 -0.92774 D14 1.18070 -0.00030 -0.00070 0.06152 0.06083 1.24153 D15 -3.02835 0.00106 0.00092 0.07232 0.07325 -2.95511 D16 1.07727 0.00013 -0.00331 0.07551 0.07221 1.14947 D17 -3.02727 -0.00026 -0.00209 0.06492 0.06283 -2.96444 D18 -0.95314 0.00110 -0.00047 0.07572 0.07524 -0.87789 D19 3.06947 0.00028 0.00082 0.02025 0.02104 3.09051 D20 1.00942 0.00064 0.00192 0.02107 0.02299 1.03242 D21 -1.04613 0.00064 0.00259 0.02094 0.02356 -1.02258 D22 3.11129 -0.00007 -0.00495 0.04096 0.03600 -3.13589 D23 1.09097 0.00033 -0.00353 0.04009 0.03655 1.12752 D24 -1.05570 -0.00013 -0.00597 0.04443 0.03845 -1.01725 D25 -1.00872 0.00025 -0.00344 0.03317 0.02975 -0.97898 D26 -3.02905 0.00065 -0.00202 0.03230 0.03030 -2.99875 D27 1.10747 0.00019 -0.00445 0.03664 0.03220 1.13967 D28 0.99639 -0.00023 -0.00596 0.03355 0.02759 1.02397 D29 -1.02394 0.00017 -0.00454 0.03269 0.02814 -0.99580 D30 3.11258 -0.00029 -0.00698 0.03702 0.03004 -3.14057 D31 1.44591 -0.00080 -0.00387 0.00528 0.00138 1.44729 D32 -0.61292 -0.00020 -0.00205 0.00423 0.00219 -0.61073 D33 -2.66885 0.00084 -0.00031 0.00668 0.00639 -2.66246 D34 1.15161 0.00009 0.00152 0.00733 0.00885 1.16046 D35 -0.95570 0.00009 0.00052 0.01187 0.01238 -0.94332 D36 -3.04231 0.00005 0.00128 0.00788 0.00916 -3.03315 D37 -3.03881 0.00033 0.00096 0.01088 0.01185 -3.02696 D38 1.13707 0.00032 -0.00004 0.01542 0.01538 1.15245 D39 -0.94954 0.00029 0.00072 0.01143 0.01216 -0.93739 D40 -0.98887 -0.00015 -0.00099 0.01334 0.01235 -0.97652 D41 -3.09618 -0.00015 -0.00200 0.01787 0.01588 -3.08030 D42 1.10039 -0.00018 -0.00124 0.01389 0.01266 1.11305 D43 1.59338 0.00434 0.02386 0.32790 0.35175 1.94514 Item Value Threshold Converged? Maximum Force 0.008683 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.685130 0.001800 NO RMS Displacement 0.105336 0.001200 NO Predicted change in Energy=-1.394159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.255628 -1.730302 -1.362073 2 6 0 0.185088 -1.566215 -1.289511 3 1 0 -0.134885 -0.951366 -2.124841 4 1 0 -0.312753 -2.527316 -1.350487 5 6 0 -0.158890 -0.906553 0.024479 6 1 0 0.237467 -1.491213 0.856590 7 6 0 0.402279 0.503860 0.177114 8 1 0 0.183321 0.866448 1.177309 9 6 0 1.879855 0.627705 -0.116227 10 1 0 2.159451 1.667267 0.031198 11 1 0 2.060419 0.398944 -1.163793 12 6 0 2.727716 -0.267540 0.769189 13 1 0 2.552279 -1.319437 0.561779 14 1 0 2.513189 -0.093546 1.820528 15 1 0 3.781592 -0.070276 0.604521 16 8 0 -1.568833 -0.932918 0.082744 17 8 0 -2.003811 -0.395993 1.313182 18 1 0 -2.417176 0.420005 1.014287 19 8 0 -0.267530 1.404806 -0.735710 20 8 0 -1.391205 1.829359 -0.259020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085471 0.000000 3 H 1.766942 1.085449 0.000000 4 H 1.759314 1.084103 1.764903 0.000000 5 C 2.145215 1.509981 2.149921 2.130980 0.000000 6 H 2.452811 2.148049 3.052706 2.499488 1.091483 7 C 2.844078 2.546246 2.775828 3.468842 1.525605 8 H 3.787006 3.464543 3.782843 4.260690 2.142349 9 C 2.738975 3.010335 3.253794 4.035479 2.555431 10 H 3.781742 4.012205 4.095085 5.061163 3.464001 11 H 2.284883 2.719287 2.750692 3.772240 2.835779 12 C 2.974726 3.519909 4.127652 4.340975 3.048840 13 H 2.356124 3.015256 3.817625 3.650225 2.794567 14 H 3.793333 4.154654 4.828467 4.895357 3.320659 15 H 3.606060 4.331285 4.854331 5.159724 4.069792 16 O 3.271223 2.315251 2.632485 2.484752 1.411393 17 O 4.422817 3.596485 3.952382 3.807538 2.307631 18 H 4.874464 4.003040 4.116265 4.325212 2.799881 19 O 3.541362 3.055900 2.738398 3.980148 2.435584 20 O 4.570956 3.882851 3.576599 4.618981 3.013999 6 7 8 9 10 6 H 0.000000 7 C 2.114040 0.000000 8 H 2.379992 1.086188 0.000000 9 C 2.851952 1.511496 2.146734 0.000000 10 H 3.788310 2.112454 2.420738 1.086553 0.000000 11 H 3.313275 2.135056 3.036909 1.087349 1.745409 12 C 2.776033 2.520569 2.815393 1.517989 2.147331 13 H 2.339824 2.845150 3.281606 2.168688 3.058796 14 H 2.839289 2.741103 2.600693 2.161558 2.535210 15 H 3.826673 3.454282 3.762060 2.150176 2.445219 16 O 2.042853 2.441008 2.739678 3.790592 4.545737 17 O 2.536003 2.808853 2.528985 4.263101 4.820091 18 H 3.274867 2.942315 2.643572 4.448110 4.844341 19 O 3.343257 1.446926 2.037827 2.366202 2.558764 20 O 3.863076 2.272388 2.338669 3.487721 3.566182 11 12 13 14 15 11 H 0.000000 12 C 2.150791 0.000000 13 H 2.484423 1.086409 0.000000 14 H 3.058385 1.087019 1.757495 0.000000 15 H 2.511879 1.084750 1.753122 1.757288 0.000000 16 O 4.061918 4.401622 4.166826 4.515235 5.444580 17 O 4.825484 4.764429 4.709067 4.555454 5.837737 18 H 4.979290 5.196413 5.284497 5.022176 6.231613 19 O 2.571840 3.746059 4.129928 4.063472 4.513034 20 O 3.844269 4.734945 5.112700 4.823523 5.577826 16 17 18 19 20 16 O 0.000000 17 O 1.411195 0.000000 18 H 1.848746 0.962321 0.000000 19 O 2.797894 3.233497 2.941649 0.000000 20 O 2.789002 2.792723 2.158752 1.292332 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.381998 -1.689166 1.309651 2 6 0 -0.302878 -1.577085 1.275228 3 1 0 0.017657 -0.985957 2.127299 4 1 0 0.145215 -2.561912 1.343095 5 6 0 0.117858 -0.923624 -0.019381 6 1 0 -0.277566 -1.480886 -0.870517 7 6 0 -0.368432 0.513860 -0.176330 8 1 0 -0.097759 0.874002 -1.164681 9 6 0 -1.847463 0.707365 0.067891 10 1 0 -2.070903 1.760621 -0.078137 11 1 0 -2.074931 0.478592 1.106279 12 6 0 -2.706863 -0.137517 -0.855092 13 1 0 -2.590063 -1.198514 -0.652787 14 1 0 -2.448025 0.034927 -1.896666 15 1 0 -3.754940 0.109685 -0.724299 16 8 0 1.526019 -1.018508 -0.029959 17 8 0 2.028743 -0.492818 -1.239252 18 1 0 2.470774 0.299315 -0.918013 19 8 0 0.312566 1.372919 0.768051 20 8 0 1.471323 1.746068 0.334271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0340495 1.2801320 1.0495892 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 518.1381156404 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 = 518.1249907962 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.016095 0.012180 0.013758 Ang= -2.80 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) = -497.862966286 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.001548659 -0.000710527 -0.000713818 2 6 -0.000496942 -0.001124703 -0.000590603 3 1 -0.000637386 0.001004640 -0.002205700 4 1 -0.001094583 -0.002302250 -0.000802231 5 6 -0.000700272 -0.000190361 0.001083798 6 1 0.000719174 -0.001508128 0.001910275 7 6 0.001046124 0.001446425 0.001873847 8 1 -0.001404558 0.000740927 0.001536821 9 6 0.000627221 0.000135054 -0.000351590 10 1 0.000996448 0.002392765 0.000288782 11 1 0.000581077 0.000104805 -0.002424153 12 6 0.000853202 0.000024149 0.000208153 13 1 0.000343235 -0.002249937 0.000191400 14 1 -0.000100793 0.000125386 0.002596464 15 1 0.002602620 0.000260347 -0.000026469 16 8 -0.001039235 -0.002806919 -0.006664718 17 8 -0.002786358 -0.004765352 0.008522790 18 1 0.002638255 0.003926889 0.000170864 19 8 0.004803533 -0.001556219 -0.002779902 20 8 -0.008499420 0.007053010 -0.001824008 ------------------------------------------------------------------- Cartesian Forces: Max 0.008522790 RMS 0.002610917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016058715 RMS 0.003137325 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.00D-03 DEPred=-1.39D-03 R=-1.43D+00 Trust test=-1.43D+00 RLast= 4.35D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75787. Iteration 1 RMS(Cart)= 0.06939166 RMS(Int)= 0.00843342 Iteration 2 RMS(Cart)= 0.01416491 RMS(Int)= 0.00052476 Iteration 3 RMS(Cart)= 0.00051345 RMS(Int)= 0.00000209 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05124 0.00168 0.00509 0.00000 0.00509 2.05633 R2 2.05120 0.00245 0.00466 0.00000 0.00466 2.05586 R3 2.04866 0.00259 0.00539 0.00000 0.00539 2.05405 R4 2.85345 0.00497 0.00728 0.00000 0.00728 2.86073 R5 2.06260 0.00252 0.00410 0.00000 0.00410 2.06670 R6 2.88298 0.00844 0.00542 0.00000 0.00542 2.88839 R7 2.66715 0.00134 0.00924 0.00000 0.00924 2.67639 R8 2.05260 0.00195 0.00347 0.00000 0.00347 2.05607 R9 2.85631 0.00574 0.00641 0.00000 0.00641 2.86272 R10 2.73429 0.00804 0.01487 0.00000 0.01487 2.74916 R11 2.05329 0.00258 0.00550 0.00000 0.00550 2.05879 R12 2.05479 0.00241 0.00508 0.00000 0.00508 2.05987 R13 2.86858 0.00489 0.00775 0.00000 0.00775 2.87633 R14 2.05302 0.00209 0.00517 0.00000 0.00517 2.05819 R15 2.05417 0.00255 0.00522 0.00000 0.00522 2.05939 R16 2.04988 0.00258 0.00573 0.00000 0.00573 2.05561 R17 2.66677 0.00730 0.02407 0.00000 0.02407 2.69084 R18 1.81852 0.00215 0.00899 0.00000 0.00899 1.82752 R19 2.44215 0.00903 0.02015 0.00000 0.02015 2.46230 A1 1.90171 -0.00058 0.00001 0.00000 0.00001 1.90172 A2 1.89139 -0.00069 -0.00003 0.00000 -0.00003 1.89136 A3 1.92717 0.00088 -0.00094 0.00000 -0.00094 1.92623 A4 1.90025 -0.00066 -0.00073 0.00000 -0.00073 1.89952 A5 1.93378 0.00039 0.00142 0.00000 0.00142 1.93520 A6 1.90883 0.00060 0.00024 0.00000 0.00024 1.90907 A7 1.92483 -0.00010 0.00279 0.00000 0.00280 1.92762 A8 1.99013 -0.00031 0.00423 0.00000 0.00424 1.99437 A9 1.82899 0.00044 -0.00368 0.00000 -0.00369 1.82530 A10 1.86018 0.00108 0.00395 0.00000 0.00396 1.86414 A11 1.89788 -0.00155 0.00037 0.00000 0.00037 1.89825 A12 1.96124 0.00031 -0.00785 0.00000 -0.00785 1.95338 A13 1.90349 -0.00045 -0.00001 0.00000 -0.00001 1.90348 A14 1.99974 0.00152 0.00142 0.00000 0.00142 2.00116 A15 1.92011 0.00137 -0.00178 0.00000 -0.00178 1.91833 A16 1.92668 -0.00055 0.00459 0.00000 0.00459 1.93127 A17 1.85433 0.00147 0.00275 0.00000 0.00275 1.85708 A18 1.85363 -0.00337 -0.00703 0.00000 -0.00703 1.84660 A19 1.87927 -0.00056 -0.00155 0.00000 -0.00155 1.87773 A20 1.90929 -0.00064 0.00193 0.00000 0.00193 1.91122 A21 1.96545 0.00237 0.00043 0.00000 0.00043 1.96588 A22 1.86426 0.00016 0.00021 0.00000 0.00021 1.86447 A23 1.91919 -0.00125 -0.00086 0.00000 -0.00086 1.91833 A24 1.92316 -0.00020 -0.00020 0.00000 -0.00020 1.92296 A25 1.94924 0.00117 0.00257 0.00000 0.00257 1.95180 A26 1.93854 0.00039 0.00138 0.00000 0.00138 1.93992 A27 1.92501 0.00023 -0.00277 0.00000 -0.00277 1.92224 A28 1.88363 -0.00070 -0.00003 0.00000 -0.00003 1.88360 A29 1.87966 -0.00068 -0.00004 0.00000 -0.00004 1.87963 A30 1.88541 -0.00050 -0.00121 0.00000 -0.00121 1.88420 A31 1.91432 -0.00709 -0.01609 0.00000 -0.01609 1.89823 A32 1.75607 0.00080 -0.01800 0.00000 -0.01800 1.73807 A33 1.95450 0.01606 0.00101 0.00000 0.00101 1.95551 D1 -0.95311 -0.00084 -0.00861 0.00000 -0.00861 -0.96172 D2 1.13880 0.00027 0.00150 0.00000 0.00150 1.14030 D3 -2.99277 0.00079 -0.00836 0.00000 -0.00836 -3.00114 D4 -3.06172 -0.00095 -0.00893 0.00000 -0.00893 -3.07064 D5 -0.96980 0.00016 0.00118 0.00000 0.00118 -0.96862 D6 1.18181 0.00067 -0.00868 0.00000 -0.00868 1.17312 D7 1.12667 -0.00077 -0.00907 0.00000 -0.00907 1.11760 D8 -3.06460 0.00034 0.00104 0.00000 0.00104 -3.06357 D9 -0.91299 0.00085 -0.00883 0.00000 -0.00883 -0.92182 D10 -3.05568 -0.00123 -0.06230 0.00000 -0.06230 -3.11798 D11 -0.88640 -0.00120 -0.05520 0.00000 -0.05520 -0.94160 D12 1.20015 -0.00351 -0.06461 0.00000 -0.06460 1.13554 D13 -0.92774 -0.00079 -0.05321 0.00000 -0.05321 -0.98095 D14 1.24153 -0.00076 -0.04610 0.00000 -0.04611 1.19542 D15 -2.95511 -0.00307 -0.05551 0.00000 -0.05551 -3.01062 D16 1.14947 -0.00181 -0.05472 0.00000 -0.05472 1.09475 D17 -2.96444 -0.00178 -0.04762 0.00000 -0.04762 -3.01206 D18 -0.87789 -0.00410 -0.05703 0.00000 -0.05702 -0.93492 D19 3.09051 -0.00477 -0.01594 0.00000 -0.01594 3.07457 D20 1.03242 -0.00414 -0.01742 0.00000 -0.01743 1.01499 D21 -1.02258 -0.00467 -0.01785 0.00000 -0.01786 -1.04043 D22 -3.13589 -0.00017 -0.02728 0.00000 -0.02728 3.12001 D23 1.12752 0.00029 -0.02770 0.00000 -0.02770 1.09982 D24 -1.01725 -0.00062 -0.02914 0.00000 -0.02914 -1.04639 D25 -0.97898 -0.00006 -0.02254 0.00000 -0.02254 -1.00152 D26 -2.99875 0.00039 -0.02296 0.00000 -0.02296 -3.02172 D27 1.13967 -0.00052 -0.02440 0.00000 -0.02440 1.11526 D28 1.02397 -0.00044 -0.02091 0.00000 -0.02091 1.00307 D29 -0.99580 0.00002 -0.02132 0.00000 -0.02132 -1.01712 D30 -3.14057 -0.00089 -0.02277 0.00000 -0.02277 3.11985 D31 1.44729 0.00069 -0.00105 0.00000 -0.00104 1.44625 D32 -0.61073 -0.00033 -0.00166 0.00000 -0.00166 -0.61239 D33 -2.66246 0.00122 -0.00484 0.00000 -0.00485 -2.66731 D34 1.16046 0.00029 -0.00671 0.00000 -0.00671 1.15375 D35 -0.94332 0.00012 -0.00938 0.00000 -0.00938 -0.95270 D36 -3.03315 0.00035 -0.00694 0.00000 -0.00694 -3.04009 D37 -3.02696 0.00028 -0.00898 0.00000 -0.00898 -3.03594 D38 1.15245 0.00012 -0.01165 0.00000 -0.01165 1.14079 D39 -0.93739 0.00035 -0.00921 0.00000 -0.00921 -0.94660 D40 -0.97652 -0.00040 -0.00936 0.00000 -0.00936 -0.98588 D41 -3.08030 -0.00056 -0.01203 0.00000 -0.01203 -3.09233 D42 1.11305 -0.00033 -0.00959 0.00000 -0.00959 1.10346 D43 1.94514 -0.00750 -0.26658 0.00000 -0.26658 1.67855 Item Value Threshold Converged? Maximum Force 0.016059 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.511608 0.001800 NO RMS Displacement 0.079447 0.001200 NO Predicted change in Energy=-3.883515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.214059 -1.719826 -1.448617 2 6 0 0.142611 -1.563127 -1.341155 3 1 0 -0.206917 -0.937198 -2.159447 4 1 0 -0.352552 -2.528841 -1.401818 5 6 0 -0.164814 -0.924054 -0.003706 6 1 0 0.252489 -1.522882 0.810748 7 6 0 0.390037 0.490847 0.158834 8 1 0 0.142333 0.857657 1.152762 9 6 0 1.876330 0.620902 -0.103660 10 1 0 2.142180 1.669960 0.021759 11 1 0 2.086375 0.364117 -1.141988 12 6 0 2.713796 -0.241319 0.830138 13 1 0 2.549699 -1.303911 0.656320 14 1 0 2.479999 -0.032198 1.873800 15 1 0 3.771870 -0.040747 0.676796 16 8 0 -1.577836 -0.951679 0.088295 17 8 0 -1.963700 -0.447992 1.363048 18 1 0 -2.146445 0.471189 1.124395 19 8 0 -0.258844 1.388864 -0.784005 20 8 0 -1.407470 1.815956 -0.341240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088165 0.000000 3 H 1.771146 1.087914 0.000000 4 H 1.763793 1.086955 1.768768 0.000000 5 C 2.149955 1.513834 2.156192 2.136658 0.000000 6 H 2.463357 2.155082 3.062047 2.504691 1.093650 7 C 2.854818 2.555386 2.787489 3.479310 1.528472 8 H 3.815650 3.475603 3.783412 4.270733 2.146218 9 C 2.779662 3.050764 3.315698 4.071120 2.561865 10 H 3.809733 4.038399 4.131971 5.087258 3.471568 11 H 2.279863 2.744477 2.826275 3.792768 2.832477 12 C 3.102889 3.615617 4.237030 4.429095 3.073730 13 H 2.527385 3.138658 3.957518 3.762904 2.819309 14 H 3.935625 4.259468 4.930073 4.998625 3.363848 15 H 3.725464 4.422815 4.967760 5.246152 4.091552 16 O 3.278235 2.318865 2.632864 2.491827 1.416284 17 O 4.429579 3.604551 3.966558 3.817096 2.308819 18 H 4.765912 3.931559 4.065580 4.312771 2.673233 19 O 3.503584 3.030814 2.702795 3.967227 2.442805 20 O 4.538771 3.849777 3.510991 4.595100 3.027504 6 7 8 9 10 6 H 0.000000 7 C 2.121089 0.000000 8 H 2.407504 1.088025 0.000000 9 C 2.840566 1.514887 2.154389 0.000000 10 H 3.793110 2.116389 2.436882 1.089463 0.000000 11 H 3.276749 2.141439 3.047746 1.090038 1.750042 12 C 2.775034 2.527166 2.815005 1.522088 2.152489 13 H 2.312784 2.851804 3.273261 2.176212 3.068004 14 H 2.883404 2.753657 2.603156 2.168249 2.538015 15 H 3.821088 3.462322 3.769246 2.154058 2.451833 16 O 2.048976 2.440981 2.713995 3.800148 4.551477 17 O 2.524266 2.805643 2.486829 4.247305 4.810721 18 H 3.135216 2.714118 2.321350 4.208711 4.587501 19 O 3.359012 1.454794 2.047971 2.368882 2.548173 20 O 3.902612 2.288453 2.356325 3.502562 3.571148 11 12 13 14 15 11 H 0.000000 12 C 2.156268 0.000000 13 H 2.496177 1.089148 0.000000 14 H 3.067081 1.089781 1.761922 0.000000 15 H 2.512526 1.087780 1.757755 1.761199 0.000000 16 O 4.083058 4.412828 4.181300 4.527638 5.458525 17 O 4.830925 4.712290 4.647885 4.492239 5.790817 18 H 4.802574 4.920995 5.042206 4.713702 5.957254 19 O 2.584242 3.754935 4.148913 4.072420 4.519334 20 O 3.867297 4.752824 5.136913 4.840918 5.595472 16 17 18 19 20 16 O 0.000000 17 O 1.423934 0.000000 18 H 1.849696 0.967081 0.000000 19 O 2.824675 3.300062 2.836751 0.000000 20 O 2.805945 2.887811 2.121926 1.302993 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.275351 -1.662331 1.463303 2 6 0 -0.199030 -1.532917 1.369032 3 1 0 0.153220 -0.899369 2.180263 4 1 0 0.272151 -2.508585 1.455818 5 6 0 0.143021 -0.927658 0.024281 6 1 0 -0.276391 -1.532454 -0.784661 7 6 0 -0.375681 0.496381 -0.173933 8 1 0 -0.104816 0.837662 -1.170907 9 6 0 -1.862157 0.666354 0.063516 10 1 0 -2.101189 1.718681 -0.086153 11 1 0 -2.093419 0.435038 1.103320 12 6 0 -2.706067 -0.194218 -0.865992 13 1 0 -2.569778 -1.256737 -0.669214 14 1 0 -2.452115 -0.011205 -1.909849 15 1 0 -3.761220 0.034061 -0.732556 16 8 0 1.556186 -0.990178 -0.045812 17 8 0 1.972516 -0.520845 -1.324085 18 1 0 2.173492 0.398321 -1.100505 19 8 0 0.280433 1.397327 0.761072 20 8 0 1.445227 1.788603 0.327540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697729 1.2714457 1.0593372 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.1741326021 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.1610337710 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004937 0.003295 0.003558 Ang= -0.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.011170 -0.008876 -0.010215 Ang= 2.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.865250779 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000156308 -0.000440132 -0.000505993 2 6 0.000762875 -0.000672134 -0.000251354 3 1 -0.000104193 0.000152182 -0.000682599 4 1 -0.000203099 -0.000513439 -0.000373359 5 6 -0.002448466 -0.001640241 -0.001203139 6 1 -0.000160903 -0.000295752 0.000604259 7 6 0.001013819 0.001678651 -0.002322961 8 1 -0.000003487 0.000748574 0.000333653 9 6 0.000770350 0.000031612 0.000533801 10 1 0.000551325 0.000489291 0.000064652 11 1 0.000022357 0.000451729 -0.000570262 12 6 0.001045944 0.000109689 -0.000024353 13 1 0.000381271 -0.000431496 0.000104256 14 1 0.000007486 -0.000092965 0.000700784 15 1 0.000646740 -0.000156551 0.000268402 16 8 0.000918422 -0.000145560 0.003015899 17 8 -0.000559567 -0.001396913 -0.002308384 18 1 -0.000933785 0.001703042 0.001471405 19 8 -0.002232329 -0.000293833 0.003161703 20 8 0.000368930 0.000714248 -0.002016411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161703 RMS 0.001085738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004981129 RMS 0.001089632 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00293 0.00376 0.00403 0.00767 Eigenvalues --- 0.01144 0.03123 0.03526 0.03885 0.04207 Eigenvalues --- 0.04783 0.04829 0.05177 0.05382 0.05552 Eigenvalues --- 0.05609 0.05778 0.07595 0.07700 0.08316 Eigenvalues --- 0.12179 0.15039 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16051 0.16939 0.17331 Eigenvalues --- 0.19567 0.19780 0.21969 0.23155 0.28258 Eigenvalues --- 0.29061 0.29544 0.30429 0.31196 0.33818 Eigenvalues --- 0.34036 0.34062 0.34120 0.34191 0.34257 Eigenvalues --- 0.34296 0.34343 0.34451 0.34846 0.36422 Eigenvalues --- 0.37146 0.41544 0.51760 0.56913 RFO step: Lambda=-6.65414093D-04 EMin= 2.60754062D-03 Quartic linear search produced a step of 0.02093. Iteration 1 RMS(Cart)= 0.05221696 RMS(Int)= 0.00107097 Iteration 2 RMS(Cart)= 0.00137289 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05633 0.00027 -0.00003 -0.00106 -0.00109 2.05524 R2 2.05586 0.00063 -0.00003 0.00008 0.00005 2.05591 R3 2.05405 0.00057 -0.00004 -0.00034 -0.00038 2.05367 R4 2.86073 0.00235 -0.00005 0.00452 0.00447 2.86520 R5 2.06670 0.00055 -0.00003 0.00011 0.00009 2.06679 R6 2.88839 0.00397 -0.00004 0.01078 0.01075 2.89914 R7 2.67639 0.00071 -0.00006 -0.00191 -0.00197 2.67442 R8 2.05607 0.00056 -0.00002 0.00027 0.00025 2.05631 R9 2.86272 0.00321 -0.00004 0.00743 0.00738 2.87011 R10 2.74916 0.00035 -0.00010 -0.00387 -0.00397 2.74520 R11 2.05879 0.00061 -0.00004 -0.00026 -0.00030 2.05849 R12 2.05987 0.00044 -0.00003 -0.00055 -0.00058 2.05929 R13 2.87633 0.00211 -0.00005 0.00384 0.00379 2.88012 R14 2.05819 0.00035 -0.00003 -0.00085 -0.00088 2.05731 R15 2.05939 0.00065 -0.00003 -0.00006 -0.00010 2.05929 R16 2.05561 0.00056 -0.00004 -0.00048 -0.00052 2.05509 R17 2.69084 -0.00024 -0.00016 -0.00881 -0.00898 2.68187 R18 1.82752 0.00143 -0.00006 -0.00082 -0.00088 1.82664 R19 2.46230 -0.00078 -0.00013 -0.00800 -0.00814 2.45416 A1 1.90172 -0.00044 0.00000 -0.00169 -0.00169 1.90003 A2 1.89136 -0.00050 0.00000 -0.00273 -0.00273 1.88863 A3 1.92623 0.00077 0.00001 0.00496 0.00496 1.93119 A4 1.89952 -0.00035 0.00000 -0.00249 -0.00248 1.89704 A5 1.93520 0.00024 -0.00001 0.00077 0.00076 1.93596 A6 1.90907 0.00025 0.00000 0.00098 0.00098 1.91005 A7 1.92762 -0.00010 -0.00002 -0.00222 -0.00223 1.92539 A8 1.99437 0.00031 -0.00003 0.00253 0.00248 1.99684 A9 1.82530 0.00001 0.00002 0.00371 0.00370 1.82900 A10 1.86414 -0.00004 -0.00003 -0.00159 -0.00160 1.86254 A11 1.89825 -0.00045 0.00000 -0.00903 -0.00902 1.88923 A12 1.95338 0.00024 0.00005 0.00594 0.00597 1.95935 A13 1.90348 -0.00019 0.00000 -0.00120 -0.00118 1.90230 A14 2.00116 0.00167 -0.00001 0.00913 0.00910 2.01027 A15 1.91833 -0.00077 0.00001 -0.00002 -0.00006 1.91827 A16 1.93127 -0.00093 -0.00003 -0.00862 -0.00864 1.92263 A17 1.85708 0.00009 -0.00002 -0.00467 -0.00468 1.85240 A18 1.84660 0.00002 0.00005 0.00456 0.00457 1.85117 A19 1.87773 -0.00039 0.00001 -0.00137 -0.00135 1.87638 A20 1.91122 -0.00064 -0.00001 -0.00059 -0.00063 1.91059 A21 1.96588 0.00193 0.00000 0.00905 0.00904 1.97492 A22 1.86447 0.00013 0.00000 -0.00447 -0.00447 1.86000 A23 1.91833 -0.00086 0.00001 -0.00574 -0.00573 1.91260 A24 1.92296 -0.00026 0.00000 0.00229 0.00227 1.92523 A25 1.95180 0.00044 -0.00002 0.00169 0.00167 1.95348 A26 1.93992 0.00020 -0.00001 0.00068 0.00067 1.94058 A27 1.92224 0.00046 0.00002 0.00333 0.00335 1.92558 A28 1.88360 -0.00031 0.00000 -0.00149 -0.00149 1.88211 A29 1.87963 -0.00049 0.00000 -0.00281 -0.00281 1.87682 A30 1.88420 -0.00036 0.00001 -0.00172 -0.00171 1.88249 A31 1.89823 0.00395 0.00011 0.01791 0.01802 1.91625 A32 1.73807 0.00358 0.00012 0.02541 0.02553 1.76359 A33 1.95551 0.00498 -0.00001 0.01872 0.01871 1.97422 D1 -0.96172 -0.00013 0.00006 0.00991 0.00997 -0.95174 D2 1.14030 -0.00004 -0.00001 0.00797 0.00795 1.14825 D3 -3.00114 0.00045 0.00006 0.01951 0.01957 -2.98157 D4 -3.07064 -0.00024 0.00006 0.00823 0.00829 -3.06236 D5 -0.96862 -0.00016 -0.00001 0.00628 0.00627 -0.96236 D6 1.17312 0.00033 0.00006 0.01782 0.01788 1.19100 D7 1.11760 -0.00012 0.00006 0.01020 0.01026 1.12786 D8 -3.06357 -0.00004 -0.00001 0.00825 0.00824 -3.05533 D9 -0.92182 0.00045 0.00006 0.01979 0.01985 -0.90196 D10 -3.11798 -0.00014 0.00042 -0.05196 -0.05154 3.11367 D11 -0.94160 -0.00030 0.00037 -0.05760 -0.05722 -0.99882 D12 1.13554 0.00029 0.00043 -0.04563 -0.04519 1.09035 D13 -0.98095 -0.00010 0.00036 -0.05431 -0.05395 -1.03491 D14 1.19542 -0.00026 0.00031 -0.05995 -0.05964 1.13579 D15 -3.01062 0.00033 0.00037 -0.04798 -0.04761 -3.05823 D16 1.09475 -0.00054 0.00037 -0.06293 -0.06258 1.03217 D17 -3.01206 -0.00070 0.00032 -0.06857 -0.06826 -3.08032 D18 -0.93492 -0.00011 0.00038 -0.05661 -0.05623 -0.99115 D19 3.07457 -0.00081 0.00011 -0.04364 -0.04355 3.03102 D20 1.01499 -0.00048 0.00012 -0.03872 -0.03861 0.97638 D21 -1.04043 -0.00029 0.00012 -0.03458 -0.03444 -1.07488 D22 3.12001 -0.00011 0.00018 0.02014 0.02035 3.14036 D23 1.09982 0.00029 0.00019 0.02648 0.02669 1.12651 D24 -1.04639 -0.00024 0.00019 0.01769 0.01791 -1.02849 D25 -1.00152 0.00016 0.00015 0.01855 0.01869 -0.98283 D26 -3.02172 0.00055 0.00015 0.02489 0.02504 -2.99668 D27 1.11526 0.00002 0.00016 0.01609 0.01625 1.13151 D28 1.00307 -0.00018 0.00014 0.01136 0.01148 1.01455 D29 -1.01712 0.00022 0.00014 0.01770 0.01783 -0.99930 D30 3.11985 -0.00031 0.00015 0.00891 0.00904 3.12890 D31 1.44625 -0.00083 0.00001 -0.01378 -0.01376 1.43248 D32 -0.61239 -0.00025 0.00001 -0.00970 -0.00969 -0.62208 D33 -2.66731 0.00076 0.00003 0.00020 0.00023 -2.66708 D34 1.15375 0.00014 0.00004 0.02079 0.02085 1.17460 D35 -0.95270 0.00010 0.00006 0.02105 0.02113 -0.93157 D36 -3.04009 0.00012 0.00005 0.02059 0.02065 -3.01944 D37 -3.03594 0.00032 0.00006 0.02106 0.02111 -3.01483 D38 1.14079 0.00028 0.00008 0.02132 0.02139 1.16219 D39 -0.94660 0.00030 0.00006 0.02086 0.02091 -0.92569 D40 -0.98588 -0.00020 0.00006 0.01351 0.01357 -0.97231 D41 -3.09233 -0.00024 0.00008 0.01378 0.01385 -3.07848 D42 1.10346 -0.00022 0.00006 0.01331 0.01337 1.11683 D43 1.67855 0.00035 0.00178 0.06727 0.06906 1.74761 Item Value Threshold Converged? Maximum Force 0.004981 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.207716 0.001800 NO RMS Displacement 0.052506 0.001200 NO Predicted change in Energy=-3.491349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.169539 -1.733237 -1.501647 2 6 0 0.104353 -1.562139 -1.363991 3 1 0 -0.258766 -0.934404 -2.174979 4 1 0 -0.402879 -2.522028 -1.412640 5 6 0 -0.164076 -0.917243 -0.018288 6 1 0 0.275310 -1.516352 0.784320 7 6 0 0.401880 0.501052 0.129280 8 1 0 0.135776 0.888205 1.110800 9 6 0 1.898918 0.625922 -0.094375 10 1 0 2.163810 1.674148 0.038451 11 1 0 2.133880 0.374607 -1.128371 12 6 0 2.721000 -0.233476 0.858765 13 1 0 2.580321 -1.296665 0.671515 14 1 0 2.451484 -0.038785 1.896535 15 1 0 3.780649 -0.017871 0.743312 16 8 0 -1.571767 -0.950279 0.123912 17 8 0 -1.934480 -0.501290 1.420420 18 1 0 -2.195588 0.410595 1.234314 19 8 0 -0.224203 1.386542 -0.837287 20 8 0 -1.381961 1.828416 -0.448790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087587 0.000000 3 H 1.769623 1.087938 0.000000 4 H 1.761423 1.086756 1.767054 0.000000 5 C 2.155164 1.516200 2.158837 2.139294 0.000000 6 H 2.464209 2.155588 3.062899 2.509573 1.093696 7 C 2.870761 2.564203 2.794029 3.487717 1.534159 8 H 3.842591 3.482781 3.778083 4.276399 2.150441 9 C 2.842189 3.101612 3.379221 4.116513 2.577420 10 H 3.869205 4.084331 4.191979 5.128494 3.483903 11 H 2.347828 2.815223 2.921242 3.860887 2.860379 12 C 3.198103 3.681417 4.309746 4.489473 3.091994 13 H 2.627458 3.216237 4.036605 3.839883 2.855085 14 H 4.007766 4.296586 4.972405 5.026382 3.358480 15 H 3.847105 4.510060 5.066885 5.331119 4.117009 16 O 3.281802 2.323275 2.647475 2.489516 1.415240 17 O 4.437466 3.610427 3.990300 3.802028 2.318884 18 H 4.837931 3.991566 4.145308 4.338254 2.731154 19 O 3.480936 3.013319 2.679068 3.954729 2.445772 20 O 4.505999 3.813474 3.445935 4.562233 3.034340 6 7 8 9 10 6 H 0.000000 7 C 2.124857 0.000000 8 H 2.430629 1.088155 0.000000 9 C 2.827993 1.518795 2.151723 0.000000 10 H 3.781804 2.118678 2.424987 1.089306 0.000000 11 H 3.269311 2.144177 3.044682 1.089731 1.746761 12 C 2.762736 2.539685 2.829324 1.524094 2.149979 13 H 2.318202 2.876007 3.307935 2.178816 3.065940 14 H 2.855864 2.759618 2.615185 2.170458 2.543497 15 H 3.812417 3.473096 3.773741 2.158031 2.444162 16 O 2.041634 2.449831 2.696233 3.818077 4.566120 17 O 2.513593 2.851370 2.512473 4.273190 4.841316 18 H 3.165590 2.824203 2.382986 4.310077 4.693719 19 O 3.362427 1.452695 2.042784 2.374469 2.559734 20 O 3.931231 2.297422 2.370620 3.512231 3.582414 11 12 13 14 15 11 H 0.000000 12 C 2.159441 0.000000 13 H 2.496408 1.088680 0.000000 14 H 3.069499 1.089729 1.760549 0.000000 15 H 2.523705 1.087506 1.755351 1.759840 0.000000 16 O 4.129812 4.413804 4.202343 4.489939 5.468216 17 O 4.880070 4.696879 4.645095 4.435907 5.775367 18 H 4.932329 4.972796 5.103018 4.715480 6.011661 19 O 2.582498 3.765007 4.164306 4.082235 4.528742 20 O 3.864780 4.774452 5.169226 4.866445 5.610919 16 17 18 19 20 16 O 0.000000 17 O 1.419184 0.000000 18 H 1.863900 0.966616 0.000000 19 O 2.863663 3.403850 3.021648 0.000000 20 O 2.843441 3.037557 2.346283 1.298686 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.160505 -1.583007 1.649595 2 6 0 -0.095353 -1.420061 1.502136 3 1 0 0.259182 -0.713466 2.249557 4 1 0 0.416562 -2.367525 1.648057 5 6 0 0.178473 -0.909140 0.101121 6 1 0 -0.252531 -1.586869 -0.641233 7 6 0 -0.393917 0.484422 -0.188705 8 1 0 -0.123444 0.774673 -1.201957 9 6 0 -1.893014 0.621939 0.012622 10 1 0 -2.162510 1.650444 -0.224311 11 1 0 -2.133398 0.472210 1.064910 12 6 0 -2.704357 -0.331860 -0.856200 13 1 0 -2.559345 -1.370626 -0.564377 14 1 0 -2.429099 -0.238648 -1.906464 15 1 0 -3.765848 -0.112138 -0.768864 16 8 0 1.587214 -0.947778 -0.028721 17 8 0 1.956024 -0.626419 -1.360934 18 1 0 2.211142 0.300862 -1.263926 19 8 0 0.221210 1.464360 0.689738 20 8 0 1.379151 1.872625 0.266563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9059767 1.2583133 1.0553372 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 513.6136907597 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 = 513.6006339209 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999303 0.034058 -0.004741 -0.014525 Ang= 4.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.865175980 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000875228 0.000231069 0.000190855 2 6 -0.000488874 0.000485430 0.000076830 3 1 -0.000149241 0.000245841 -0.000539913 4 1 -0.000347975 -0.000652444 -0.000014955 5 6 0.001187954 0.000194326 0.001702881 6 1 0.000481469 -0.000202910 0.000402426 7 6 -0.001471423 0.000340843 0.000019479 8 1 -0.000536594 -0.000073131 0.001028597 9 6 -0.000104484 -0.000483974 0.000004030 10 1 0.000028133 0.000777143 0.000007249 11 1 0.000120991 -0.000314981 -0.000868700 12 6 -0.000432571 -0.000037163 -0.000262732 13 1 -0.000038301 -0.000769696 -0.000129393 14 1 -0.000145220 0.000069811 0.000724822 15 1 0.000669007 0.000295848 -0.000138211 16 8 -0.001704202 0.000159643 -0.001959925 17 8 0.001206012 0.000425343 0.000556535 18 1 0.000316716 0.000357581 -0.001001060 19 8 0.002879435 -0.001098299 -0.002335397 20 8 -0.002346059 0.000049719 0.002536581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879435 RMS 0.000923806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004734694 RMS 0.000905619 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 Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 7.48D-05 DEPred=-3.49D-04 R=-2.14D-01 Trust test=-2.14D-01 RLast= 2.20D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56860. Iteration 1 RMS(Cart)= 0.02988100 RMS(Int)= 0.00034166 Iteration 2 RMS(Cart)= 0.00043158 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05524 0.00080 0.00062 0.00000 0.00062 2.05586 R2 2.05591 0.00060 -0.00003 0.00000 -0.00003 2.05588 R3 2.05367 0.00074 0.00021 0.00000 0.00021 2.05388 R4 2.86520 0.00011 -0.00254 0.00000 -0.00254 2.86266 R5 2.06679 0.00060 -0.00005 0.00000 -0.00005 2.06674 R6 2.89914 -0.00160 -0.00611 0.00000 -0.00611 2.89303 R7 2.67442 -0.00008 0.00112 0.00000 0.00112 2.67554 R8 2.05631 0.00103 -0.00014 0.00000 -0.00014 2.05618 R9 2.87011 0.00015 -0.00420 0.00000 -0.00420 2.86591 R10 2.74520 -0.00101 0.00225 0.00000 0.00225 2.74745 R11 2.05849 0.00076 0.00017 0.00000 0.00017 2.05866 R12 2.05929 0.00092 0.00033 0.00000 0.00033 2.05962 R13 2.88012 0.00040 -0.00215 0.00000 -0.00215 2.87796 R14 2.05731 0.00078 0.00050 0.00000 0.00050 2.05781 R15 2.05929 0.00074 0.00006 0.00000 0.00006 2.05934 R16 2.05509 0.00073 0.00029 0.00000 0.00029 2.05538 R17 2.68187 -0.00055 0.00510 0.00000 0.00510 2.68697 R18 1.82664 0.00044 0.00050 0.00000 0.00050 1.82714 R19 2.45416 0.00287 0.00463 0.00000 0.00463 2.45879 A1 1.90003 0.00009 0.00096 0.00000 0.00096 1.90099 A2 1.88863 0.00028 0.00155 0.00000 0.00155 1.89018 A3 1.93119 -0.00067 -0.00282 0.00000 -0.00282 1.92837 A4 1.89704 -0.00008 0.00141 0.00000 0.00141 1.89845 A5 1.93596 0.00031 -0.00043 0.00000 -0.00043 1.93553 A6 1.91005 0.00008 -0.00056 0.00000 -0.00055 1.90950 A7 1.92539 -0.00025 0.00127 0.00000 0.00127 1.92666 A8 1.99684 0.00085 -0.00141 0.00000 -0.00140 1.99544 A9 1.82900 0.00031 -0.00211 0.00000 -0.00210 1.82691 A10 1.86254 -0.00012 0.00091 0.00000 0.00091 1.86345 A11 1.88923 0.00100 0.00513 0.00000 0.00513 1.89436 A12 1.95935 -0.00177 -0.00339 0.00000 -0.00339 1.95596 A13 1.90230 -0.00016 0.00067 0.00000 0.00067 1.90297 A14 2.01027 -0.00028 -0.00518 0.00000 -0.00517 2.00509 A15 1.91827 -0.00058 0.00003 0.00000 0.00005 1.91832 A16 1.92263 0.00049 0.00491 0.00000 0.00491 1.92754 A17 1.85240 -0.00026 0.00266 0.00000 0.00266 1.85506 A18 1.85117 0.00079 -0.00260 0.00000 -0.00259 1.84858 A19 1.87638 -0.00015 0.00076 0.00000 0.00076 1.87714 A20 1.91059 -0.00002 0.00036 0.00000 0.00037 1.91096 A21 1.97492 0.00006 -0.00514 0.00000 -0.00514 1.96978 A22 1.86000 0.00003 0.00254 0.00000 0.00254 1.86255 A23 1.91260 0.00017 0.00326 0.00000 0.00325 1.91585 A24 1.92523 -0.00008 -0.00129 0.00000 -0.00128 1.92394 A25 1.95348 0.00009 -0.00095 0.00000 -0.00095 1.95252 A26 1.94058 0.00013 -0.00038 0.00000 -0.00038 1.94020 A27 1.92558 -0.00026 -0.00190 0.00000 -0.00190 1.92368 A28 1.88211 -0.00006 0.00084 0.00000 0.00084 1.88296 A29 1.87682 0.00007 0.00160 0.00000 0.00160 1.87841 A30 1.88249 0.00003 0.00097 0.00000 0.00097 1.88346 A31 1.91625 -0.00373 -0.01025 0.00000 -0.01025 1.90600 A32 1.76359 -0.00180 -0.01451 0.00000 -0.01451 1.74908 A33 1.97422 -0.00473 -0.01064 0.00000 -0.01064 1.96358 D1 -0.95174 0.00024 -0.00567 0.00000 -0.00567 -0.95742 D2 1.14825 0.00049 -0.00452 0.00000 -0.00452 1.14373 D3 -2.98157 -0.00099 -0.01113 0.00000 -0.01113 -2.99270 D4 -3.06236 0.00037 -0.00471 0.00000 -0.00471 -3.06707 D5 -0.96236 0.00063 -0.00356 0.00000 -0.00356 -0.96592 D6 1.19100 -0.00085 -0.01017 0.00000 -0.01017 1.18084 D7 1.12786 0.00022 -0.00583 0.00000 -0.00583 1.12203 D8 -3.05533 0.00048 -0.00469 0.00000 -0.00468 -3.06001 D9 -0.90196 -0.00100 -0.01129 0.00000 -0.01129 -0.91325 D10 3.11367 0.00004 0.02930 0.00000 0.02930 -3.14021 D11 -0.99882 0.00036 0.03254 0.00000 0.03254 -0.96629 D12 1.09035 0.00077 0.02570 0.00000 0.02569 1.11605 D13 -1.03491 0.00019 0.03068 0.00000 0.03068 -1.00423 D14 1.13579 0.00051 0.03391 0.00000 0.03391 1.16970 D15 -3.05823 0.00091 0.02707 0.00000 0.02707 -3.03116 D16 1.03217 0.00034 0.03558 0.00000 0.03558 1.06776 D17 -3.08032 0.00066 0.03881 0.00000 0.03882 -3.04151 D18 -0.99115 0.00107 0.03197 0.00000 0.03197 -0.95917 D19 3.03102 0.00123 0.02476 0.00000 0.02476 3.05578 D20 0.97638 0.00088 0.02195 0.00000 0.02195 0.99834 D21 -1.07488 0.00142 0.01958 0.00000 0.01958 -1.05530 D22 3.14036 -0.00015 -0.01157 0.00000 -0.01157 3.12878 D23 1.12651 -0.00009 -0.01518 0.00000 -0.01518 1.11133 D24 -1.02849 0.00000 -0.01018 0.00000 -0.01019 -1.03867 D25 -0.98283 -0.00017 -0.01063 0.00000 -0.01063 -0.99346 D26 -2.99668 -0.00011 -0.01424 0.00000 -0.01424 -3.01091 D27 1.13151 -0.00003 -0.00924 0.00000 -0.00924 1.12227 D28 1.01455 0.00019 -0.00653 0.00000 -0.00653 1.00803 D29 -0.99930 0.00025 -0.01014 0.00000 -0.01013 -1.00943 D30 3.12890 0.00033 -0.00514 0.00000 -0.00514 3.12376 D31 1.43248 -0.00008 0.00783 0.00000 0.00782 1.44031 D32 -0.62208 0.00055 0.00551 0.00000 0.00551 -0.61657 D33 -2.66708 -0.00026 -0.00013 0.00000 -0.00013 -2.66721 D34 1.17460 0.00006 -0.01185 0.00000 -0.01186 1.16274 D35 -0.93157 -0.00002 -0.01201 0.00000 -0.01202 -0.94359 D36 -3.01944 0.00003 -0.01174 0.00000 -0.01174 -3.03119 D37 -3.01483 0.00002 -0.01200 0.00000 -0.01200 -3.02683 D38 1.16219 -0.00006 -0.01216 0.00000 -0.01216 1.15002 D39 -0.92569 -0.00001 -0.01189 0.00000 -0.01189 -0.93758 D40 -0.97231 0.00011 -0.00771 0.00000 -0.00771 -0.98003 D41 -3.07848 0.00003 -0.00788 0.00000 -0.00787 -3.08636 D42 1.11683 0.00008 -0.00760 0.00000 -0.00760 1.10923 D43 1.74761 -0.00044 -0.03927 0.00000 -0.03927 1.70834 Item Value Threshold Converged? Maximum Force 0.004735 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.118354 0.001800 NO RMS Displacement 0.029868 0.001200 NO Predicted change in Energy=-1.139254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.195132 -1.725586 -1.471643 2 6 0 0.126246 -1.562770 -1.351091 3 1 0 -0.229254 -0.936120 -2.166266 4 1 0 -0.374074 -2.526037 -1.406584 5 6 0 -0.164410 -0.921155 -0.009959 6 1 0 0.262548 -1.520025 0.799470 7 6 0 0.395137 0.495279 0.146110 8 1 0 0.139449 0.870848 1.134792 9 6 0 1.886195 0.623051 -0.099684 10 1 0 2.151696 1.671736 0.028968 11 1 0 2.106982 0.368658 -1.136232 12 6 0 2.717056 -0.238022 0.842446 13 1 0 2.562948 -1.300910 0.662661 14 1 0 2.467815 -0.035127 1.883736 15 1 0 3.776004 -0.030979 0.705438 16 8 0 -1.575346 -0.951257 0.103774 17 8 0 -1.951426 -0.471141 1.388223 18 1 0 -2.168685 0.445792 1.171684 19 8 0 -0.243987 1.387954 -0.807012 20 8 0 -1.396825 1.821531 -0.387574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087915 0.000000 3 H 1.770490 1.087925 0.000000 4 H 1.762771 1.086869 1.768029 0.000000 5 C 2.152204 1.514855 2.157333 2.137795 0.000000 6 H 2.463721 2.155300 3.062418 2.506795 1.093670 7 C 2.861705 2.559194 2.790314 3.482943 1.530926 8 H 3.827459 3.478834 3.781278 4.273304 2.148036 9 C 2.806409 3.072662 3.343187 4.090667 2.568579 10 H 3.835184 4.058206 4.157990 5.105058 3.476915 11 H 2.308642 2.774868 2.867301 3.822040 2.844526 12 C 3.143900 3.644017 4.268540 4.455136 3.081576 13 H 2.570315 3.171953 3.991528 3.795894 2.834628 14 H 3.966855 4.275599 4.948585 5.010706 3.361508 15 H 3.777867 4.460541 5.010794 5.282907 4.102568 16 O 3.279798 2.320775 2.639181 2.490817 1.415833 17 O 4.433204 3.607245 3.976993 3.810720 2.313191 18 H 4.797637 3.957956 4.100363 4.324334 2.698507 19 O 3.493841 3.023220 2.692416 3.961784 2.444096 20 O 4.524984 3.834266 3.483045 4.581020 3.030472 6 7 8 9 10 6 H 0.000000 7 C 2.122712 0.000000 8 H 2.417410 1.088081 0.000000 9 C 2.835046 1.516573 2.153243 0.000000 10 H 3.788125 2.117374 2.431749 1.089395 0.000000 11 H 3.273531 2.142626 3.046462 1.089905 1.748628 12 C 2.769475 2.532572 2.821191 1.522953 2.151408 13 H 2.314859 2.862259 3.288281 2.177336 3.067135 14 H 2.871195 2.756206 2.608256 2.169202 2.540370 15 H 3.817129 3.466995 3.771228 2.155773 2.448515 16 O 2.045811 2.444804 2.706213 3.808163 4.558128 17 O 2.519616 2.825450 2.497383 4.258927 4.824428 18 H 3.148630 2.761781 2.347236 4.253216 4.634051 19 O 3.360610 1.453888 2.045733 2.371300 2.553173 20 O 3.915174 2.292355 2.362527 3.506772 3.576024 11 12 13 14 15 11 H 0.000000 12 C 2.157642 0.000000 13 H 2.496273 1.088946 0.000000 14 H 3.068135 1.089758 1.761330 0.000000 15 H 2.517358 1.087662 1.756719 1.760614 0.000000 16 O 4.103576 4.413509 4.190477 4.511620 5.463137 17 O 4.852712 4.706054 4.646992 4.468258 5.784755 18 H 4.859398 4.944337 5.069361 4.715447 5.981974 19 O 2.583487 3.759294 4.155576 4.076660 4.523406 20 O 3.866263 4.762219 5.150965 4.851956 5.602198 16 17 18 19 20 16 O 0.000000 17 O 1.421885 0.000000 18 H 1.855863 0.966880 0.000000 19 O 2.841471 3.345241 2.916739 0.000000 20 O 2.821639 2.952521 2.218042 1.301135 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.226676 -1.633498 1.541591 2 6 0 -0.154732 -1.488683 1.425295 3 1 0 0.198764 -0.824411 2.211020 4 1 0 0.333961 -2.453102 1.536473 5 6 0 0.158118 -0.920749 0.056222 6 1 0 -0.266574 -1.556213 -0.726041 7 6 0 -0.383524 0.491612 -0.179560 8 1 0 -0.112587 0.812556 -1.183308 9 6 0 -1.875679 0.648028 0.041802 10 1 0 -2.127797 1.691416 -0.144106 11 1 0 -2.110876 0.450201 1.087479 12 6 0 -2.705725 -0.251811 -0.864123 13 1 0 -2.565717 -1.305526 -0.627723 14 1 0 -2.442610 -0.105962 -1.911535 15 1 0 -3.763712 -0.026538 -0.750440 16 8 0 1.569801 -0.971912 -0.039264 17 8 0 1.965597 -0.563225 -1.342367 18 1 0 2.190835 0.361323 -1.171089 19 8 0 0.255046 1.425645 0.733458 20 8 0 1.417337 1.824413 0.305655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9418158 1.2654652 1.0577569 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.0443764121 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.0312901795 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.013823 -0.001898 -0.006238 Ang= 1.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.020244 0.002833 0.008288 Ang= -2.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.865387175 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000456055 -0.000160941 -0.000203249 2 6 0.000217496 -0.000159707 -0.000111566 3 1 -0.000125632 0.000198314 -0.000620979 4 1 -0.000264632 -0.000575233 -0.000221311 5 6 -0.000864858 -0.000790499 0.000055036 6 1 0.000111047 -0.000256110 0.000520495 7 6 -0.000075839 0.001107121 -0.001345775 8 1 -0.000226991 0.000396962 0.000626630 9 6 0.000380119 -0.000213511 0.000312258 10 1 0.000323062 0.000614477 0.000042631 11 1 0.000063279 0.000130008 -0.000694445 12 6 0.000408122 0.000050680 -0.000127693 13 1 0.000196704 -0.000580833 0.000004920 14 1 -0.000057975 -0.000021777 0.000714062 15 1 0.000654493 0.000036524 0.000091460 16 8 -0.000152192 -0.000020159 0.000905468 17 8 0.000178305 -0.000402674 -0.001213551 18 1 -0.000343322 0.001007497 0.000395755 19 8 -0.000065077 -0.000647646 0.000755703 20 8 -0.000812163 0.000287507 0.000114152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345775 RMS 0.000499294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001877899 RMS 0.000521220 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 3 2 4 5 6 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00288 0.00366 0.00377 0.00415 0.00767 Eigenvalues --- 0.01288 0.03204 0.03507 0.03873 0.04168 Eigenvalues --- 0.04798 0.04978 0.05290 0.05379 0.05543 Eigenvalues --- 0.05605 0.05771 0.07628 0.07859 0.08359 Eigenvalues --- 0.12212 0.15148 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16033 0.16055 0.17063 0.17471 Eigenvalues --- 0.19632 0.19866 0.21732 0.27028 0.28486 Eigenvalues --- 0.29011 0.29444 0.29780 0.31674 0.33829 Eigenvalues --- 0.34036 0.34062 0.34133 0.34193 0.34256 Eigenvalues --- 0.34292 0.34342 0.34452 0.35156 0.36973 Eigenvalues --- 0.37876 0.41581 0.51401 0.58575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.94579933D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00185 -0.00185 Iteration 1 RMS(Cart)= 0.04011757 RMS(Int)= 0.00072029 Iteration 2 RMS(Cart)= 0.00080457 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 0.00050 0.00000 0.00091 0.00092 2.05678 R2 2.05588 0.00062 0.00000 0.00155 0.00155 2.05743 R3 2.05388 0.00064 0.00000 0.00149 0.00149 2.05538 R4 2.86266 0.00137 0.00000 0.00492 0.00491 2.86757 R5 2.06674 0.00057 0.00000 0.00150 0.00150 2.06824 R6 2.89303 0.00141 -0.00001 0.00672 0.00671 2.89974 R7 2.67554 0.00031 0.00000 -0.00053 -0.00053 2.67501 R8 2.05618 0.00076 0.00000 0.00197 0.00197 2.05814 R9 2.86591 0.00188 -0.00001 0.00712 0.00711 2.87302 R10 2.74745 -0.00040 0.00000 -0.00188 -0.00188 2.74557 R11 2.05866 0.00068 0.00000 0.00160 0.00160 2.06026 R12 2.05962 0.00064 0.00000 0.00149 0.00149 2.06111 R13 2.87796 0.00137 0.00000 0.00487 0.00487 2.88283 R14 2.05781 0.00054 0.00000 0.00111 0.00111 2.05892 R15 2.05934 0.00069 0.00000 0.00169 0.00169 2.06104 R16 2.05538 0.00063 0.00000 0.00142 0.00142 2.05680 R17 2.68697 -0.00049 0.00001 -0.00403 -0.00402 2.68296 R18 1.82714 0.00095 0.00000 0.00100 0.00100 1.82814 R19 2.45879 0.00085 0.00001 -0.00109 -0.00108 2.45771 A1 1.90099 -0.00021 0.00000 -0.00145 -0.00145 1.89954 A2 1.89018 -0.00017 0.00000 -0.00160 -0.00160 1.88858 A3 1.92837 0.00016 -0.00001 0.00196 0.00195 1.93033 A4 1.89845 -0.00023 0.00000 -0.00188 -0.00188 1.89657 A5 1.93553 0.00026 0.00000 0.00160 0.00160 1.93713 A6 1.90950 0.00017 0.00000 0.00123 0.00122 1.91072 A7 1.92666 -0.00021 0.00000 0.00074 0.00074 1.92740 A8 1.99544 0.00073 0.00000 0.00356 0.00356 1.99900 A9 1.82691 0.00013 0.00000 0.00169 0.00169 1.82860 A10 1.86345 -0.00011 0.00000 -0.00023 -0.00024 1.86321 A11 1.89436 0.00029 0.00001 -0.00075 -0.00075 1.89361 A12 1.95596 -0.00084 -0.00001 -0.00517 -0.00518 1.95079 A13 1.90297 -0.00018 0.00000 -0.00301 -0.00302 1.89995 A14 2.00509 0.00089 -0.00001 0.00790 0.00788 2.01298 A15 1.91832 -0.00086 0.00000 -0.00313 -0.00318 1.91514 A16 1.92754 -0.00034 0.00001 -0.00239 -0.00237 1.92517 A17 1.85506 -0.00011 0.00000 -0.00561 -0.00561 1.84944 A18 1.84858 0.00052 0.00000 0.00537 0.00536 1.85394 A19 1.87714 -0.00028 0.00000 -0.00171 -0.00170 1.87544 A20 1.91096 -0.00037 0.00000 -0.00044 -0.00046 1.91050 A21 1.96978 0.00111 -0.00001 0.00723 0.00721 1.97699 A22 1.86255 0.00008 0.00000 -0.00343 -0.00343 1.85912 A23 1.91585 -0.00041 0.00001 -0.00380 -0.00379 1.91206 A24 1.92394 -0.00018 0.00000 0.00147 0.00145 1.92539 A25 1.95252 0.00029 0.00000 0.00210 0.00210 1.95463 A26 1.94020 0.00017 0.00000 0.00112 0.00112 1.94132 A27 1.92368 0.00015 0.00000 0.00142 0.00142 1.92510 A28 1.88296 -0.00020 0.00000 -0.00113 -0.00114 1.88182 A29 1.87841 -0.00025 0.00000 -0.00215 -0.00215 1.87626 A30 1.88346 -0.00019 0.00000 -0.00164 -0.00164 1.88182 A31 1.90600 0.00055 -0.00002 0.00375 0.00373 1.90973 A32 1.74908 0.00115 -0.00003 0.01148 0.01145 1.76053 A33 1.96358 0.00036 -0.00002 0.00712 0.00710 1.97068 D1 -0.95742 0.00006 -0.00001 0.00572 0.00571 -0.95171 D2 1.14373 0.00027 -0.00001 0.00844 0.00843 1.15216 D3 -2.99270 -0.00025 -0.00002 0.00532 0.00530 -2.98740 D4 -3.06707 0.00004 -0.00001 0.00517 0.00516 -3.06191 D5 -0.96592 0.00025 -0.00001 0.00789 0.00789 -0.95803 D6 1.18084 -0.00027 -0.00002 0.00477 0.00475 1.18559 D7 1.12203 0.00005 -0.00001 0.00571 0.00570 1.12773 D8 -3.06001 0.00026 -0.00001 0.00844 0.00843 -3.05158 D9 -0.91325 -0.00026 -0.00002 0.00531 0.00529 -0.90796 D10 -3.14021 -0.00008 0.00005 0.03877 0.03883 -3.10138 D11 -0.96629 -0.00001 0.00006 0.03902 0.03908 -0.92721 D12 1.11605 0.00063 0.00005 0.04900 0.04904 1.16508 D13 -1.00423 0.00005 0.00006 0.04183 0.04189 -0.96234 D14 1.16970 0.00011 0.00006 0.04208 0.04215 1.21184 D15 -3.03116 0.00076 0.00005 0.05206 0.05211 -2.97905 D16 1.06776 -0.00015 0.00007 0.03785 0.03792 1.10568 D17 -3.04151 -0.00008 0.00007 0.03810 0.03818 -3.00333 D18 -0.95917 0.00057 0.00006 0.04808 0.04813 -0.91104 D19 3.05578 0.00020 0.00005 0.00708 0.00713 3.06291 D20 0.99834 0.00024 0.00004 0.00571 0.00575 1.00409 D21 -1.05530 0.00069 0.00004 0.00953 0.00956 -1.04574 D22 3.12878 -0.00015 -0.00002 0.01511 0.01511 -3.13930 D23 1.11133 0.00010 -0.00003 0.02032 0.02031 1.13163 D24 -1.03867 -0.00016 -0.00002 0.01370 0.01369 -1.02498 D25 -0.99346 0.00001 -0.00002 0.01515 0.01513 -0.97833 D26 -3.01091 0.00027 -0.00003 0.02036 0.02033 -2.99058 D27 1.12227 0.00000 -0.00002 0.01373 0.01372 1.13599 D28 1.00803 0.00001 -0.00001 0.01032 0.01029 1.01832 D29 -1.00943 0.00026 -0.00002 0.01553 0.01550 -0.99393 D30 3.12376 0.00000 -0.00001 0.00890 0.00888 3.13264 D31 1.44031 -0.00061 0.00001 -0.01625 -0.01622 1.42408 D32 -0.61657 0.00011 0.00001 -0.00789 -0.00789 -0.62446 D33 -2.66721 0.00030 0.00000 -0.00506 -0.00507 -2.67228 D34 1.16274 0.00010 -0.00002 0.02193 0.02191 1.18465 D35 -0.94359 0.00005 -0.00002 0.02115 0.02113 -0.92245 D36 -3.03119 0.00008 -0.00002 0.02155 0.02153 -3.00966 D37 -3.02683 0.00019 -0.00002 0.02187 0.02185 -3.00499 D38 1.15002 0.00014 -0.00002 0.02109 0.02107 1.17109 D39 -0.93758 0.00017 -0.00002 0.02149 0.02147 -0.91611 D40 -0.98003 -0.00007 -0.00001 0.01627 0.01626 -0.96377 D41 -3.08636 -0.00012 -0.00001 0.01550 0.01548 -3.07088 D42 1.10923 -0.00009 -0.00001 0.01589 0.01588 1.12510 D43 1.70834 -0.00002 -0.00007 -0.06664 -0.06671 1.64164 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.120125 0.001800 NO RMS Displacement 0.039996 0.001200 NO Predicted change in Energy=-1.168655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.213310 -1.762677 -1.421466 2 6 0 0.143725 -1.582591 -1.331077 3 1 0 -0.179200 -0.958653 -2.162811 4 1 0 -0.368659 -2.539894 -1.394620 5 6 0 -0.176432 -0.924637 -0.001693 6 1 0 0.223363 -1.519761 0.825257 7 6 0 0.388315 0.492939 0.160026 8 1 0 0.140819 0.859058 1.155461 9 6 0 1.880201 0.632182 -0.097473 10 1 0 2.141860 1.679646 0.054117 11 1 0 2.090847 0.408209 -1.143932 12 6 0 2.733582 -0.244312 0.813976 13 1 0 2.603540 -1.304502 0.599093 14 1 0 2.484003 -0.083385 1.863424 15 1 0 3.788522 -0.010749 0.682873 16 8 0 -1.589728 -0.938913 0.076968 17 8 0 -1.997301 -0.435486 1.340361 18 1 0 -2.142876 0.496790 1.126945 19 8 0 -0.270112 1.392464 -0.771762 20 8 0 -1.424578 1.809991 -0.342409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088400 0.000000 3 H 1.770630 1.088743 0.000000 4 H 1.762785 1.087659 1.768144 0.000000 5 C 2.156259 1.517454 2.161387 2.141554 0.000000 6 H 2.467138 2.158718 3.066830 2.513765 1.094466 7 C 2.875681 2.567302 2.797278 3.491133 1.534475 8 H 3.829398 3.484900 3.797027 4.279644 2.149702 9 C 2.816568 3.072841 3.322275 4.099028 2.581201 10 H 3.858645 4.068599 4.154842 5.119186 3.487103 11 H 2.357932 2.790985 2.838933 3.847509 2.867359 12 C 3.100623 3.619337 4.225617 4.446514 3.097796 13 H 2.495060 3.139041 3.935907 3.786166 2.869405 14 H 3.901947 4.234307 4.906048 4.978651 3.356230 15 H 3.758884 4.450980 4.973857 5.291002 4.126098 16 O 3.283431 2.324171 2.646996 2.493937 1.415555 17 O 4.438148 3.610599 3.981382 3.815905 2.314290 18 H 4.781588 3.948955 4.098394 4.327538 2.676038 19 O 3.546487 3.055331 2.733319 3.982599 2.443509 20 O 4.570206 3.866091 3.539805 4.598219 3.025251 6 7 8 9 10 6 H 0.000000 7 C 2.126194 0.000000 8 H 2.403046 1.089122 0.000000 9 C 2.868345 1.520335 2.155635 0.000000 10 H 3.809396 2.120003 2.427033 1.090241 0.000000 11 H 3.329005 2.146184 3.048456 1.090694 1.747706 12 C 2.815687 2.543908 2.838390 1.525530 2.151543 13 H 2.400568 2.886312 3.324986 2.181552 3.068434 14 H 2.872535 2.761453 2.622961 2.172954 2.549301 15 H 3.873983 3.476849 3.779635 2.159627 2.442185 16 O 2.045635 2.443308 2.718574 3.813028 4.558742 17 O 2.524349 2.818923 2.506311 4.271101 4.822952 18 H 3.123553 2.709589 2.312427 4.207456 4.572645 19 O 3.357833 1.452894 2.041464 2.378348 2.565572 20 O 3.894407 2.296442 2.366084 3.516929 3.590780 11 12 13 14 15 11 H 0.000000 12 C 2.161550 0.000000 13 H 2.496872 1.089536 0.000000 14 H 3.072528 1.090655 1.761803 0.000000 15 H 2.528802 1.088411 1.756416 1.760894 0.000000 16 O 4.105115 4.440345 4.241435 4.529751 5.491283 17 O 4.857622 4.763915 4.740507 4.525446 5.838531 18 H 4.805117 4.942371 5.104091 4.720913 5.969613 19 O 2.584840 3.770382 4.172618 4.087479 4.534036 20 O 3.868546 4.779925 5.178053 4.871096 5.616290 16 17 18 19 20 16 O 0.000000 17 O 1.419759 0.000000 18 H 1.862704 0.967407 0.000000 19 O 2.810168 3.284151 2.813284 0.000000 20 O 2.785610 2.863895 2.097487 1.300563 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.286709 -1.723663 1.410361 2 6 0 -0.211444 -1.573363 1.334014 3 1 0 0.117034 -0.954570 2.167415 4 1 0 0.273552 -2.544026 1.408821 5 6 0 0.144873 -0.930726 0.006339 6 1 0 -0.259715 -1.518589 -0.823469 7 6 0 -0.378481 0.501001 -0.169365 8 1 0 -0.107386 0.855488 -1.162860 9 6 0 -1.869378 0.682263 0.066832 10 1 0 -2.100084 1.735770 -0.092932 11 1 0 -2.100440 0.469101 1.111238 12 6 0 -2.733900 -0.174841 -0.852525 13 1 0 -2.635967 -1.237164 -0.631243 14 1 0 -2.465613 -0.025780 -1.899106 15 1 0 -3.783732 0.088141 -0.737069 16 8 0 1.558192 -0.984070 -0.052670 17 8 0 1.996736 -0.497982 -1.312477 18 1 0 2.164899 0.430959 -1.101130 19 8 0 0.291531 1.386561 0.767528 20 8 0 1.462808 1.770281 0.352395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9819021 1.2603575 1.0470119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2726033539 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2595334853 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.021392 0.002358 0.007934 Ang= -2.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.865341332 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000217633 0.000128143 0.000058874 2 6 -0.000119864 0.000505818 0.000257718 3 1 -0.000088159 0.000090090 -0.000134995 4 1 -0.000169483 -0.000061990 0.000059448 5 6 -0.000011966 -0.000891561 -0.000169862 6 1 0.000584965 -0.000007901 0.000104990 7 6 0.000055999 0.000154438 0.000749973 8 1 0.000306353 -0.000157079 0.000378407 9 6 -0.000387062 0.000222058 -0.000024531 10 1 -0.000036429 0.000199270 0.000033829 11 1 -0.000133350 -0.000282253 -0.000207335 12 6 -0.000708772 -0.000030164 -0.000052662 13 1 -0.000283876 -0.000227911 0.000026627 14 1 -0.000003666 0.000054816 0.000116468 15 1 0.000027107 0.000205332 -0.000149733 16 8 -0.000396611 0.000657818 -0.000100824 17 8 0.000509451 -0.002283749 0.001591861 18 1 -0.000590598 0.001061339 -0.001247836 19 8 0.001373540 0.000198686 -0.001503411 20 8 -0.000145213 0.000464801 0.000212994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283749 RMS 0.000573242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001699914 RMS 0.000585230 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 3 2 4 5 6 7 DE= 4.58D-05 DEPred=-1.17D-04 R=-3.92D-01 Trust test=-3.92D-01 RLast= 1.69D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00290 0.00369 0.00405 0.00509 0.00808 Eigenvalues --- 0.01590 0.03029 0.03491 0.03797 0.04195 Eigenvalues --- 0.04800 0.05041 0.05350 0.05442 0.05538 Eigenvalues --- 0.05587 0.05758 0.07628 0.08216 0.08426 Eigenvalues --- 0.12220 0.15583 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16023 0.16265 0.17364 0.18241 Eigenvalues --- 0.19747 0.20921 0.23230 0.25659 0.27652 Eigenvalues --- 0.29002 0.29636 0.30239 0.31476 0.33837 Eigenvalues --- 0.34038 0.34060 0.34132 0.34202 0.34258 Eigenvalues --- 0.34296 0.34343 0.34452 0.35386 0.36985 Eigenvalues --- 0.38389 0.41379 0.52061 0.58192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.44160546D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39941 0.49242 0.10817 Iteration 1 RMS(Cart)= 0.02508689 RMS(Int)= 0.00044102 Iteration 2 RMS(Cart)= 0.00045762 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00019 -0.00062 0.00107 0.00045 2.05723 R2 2.05743 0.00018 -0.00093 0.00124 0.00032 2.05774 R3 2.05538 0.00013 -0.00092 0.00125 0.00033 2.05571 R4 2.86757 -0.00053 -0.00268 0.00170 -0.00098 2.86660 R5 2.06824 0.00030 -0.00090 0.00135 0.00045 2.06869 R6 2.89974 0.00072 -0.00337 0.00304 -0.00032 2.89941 R7 2.67501 0.00050 0.00019 0.00034 0.00053 2.67554 R8 2.05814 0.00022 -0.00117 0.00163 0.00047 2.05861 R9 2.87302 -0.00144 -0.00382 0.00153 -0.00229 2.87073 R10 2.74557 0.00068 0.00088 -0.00023 0.00066 2.74623 R11 2.06026 0.00019 -0.00098 0.00137 0.00039 2.06065 R12 2.06111 0.00023 -0.00093 0.00143 0.00050 2.06161 R13 2.88283 -0.00058 -0.00269 0.00178 -0.00091 2.88193 R14 2.05892 0.00025 -0.00072 0.00122 0.00050 2.05942 R15 2.06104 0.00012 -0.00102 0.00133 0.00030 2.06134 R16 2.05680 0.00009 -0.00088 0.00117 0.00029 2.05709 R17 2.68296 -0.00011 0.00186 -0.00154 0.00032 2.68328 R18 1.82814 0.00139 -0.00065 0.00167 0.00102 1.82916 R19 2.45771 0.00035 0.00015 0.00096 0.00110 2.45881 A1 1.89954 0.00005 0.00077 -0.00062 0.00015 1.89969 A2 1.88858 0.00018 0.00079 0.00009 0.00089 1.88947 A3 1.93033 -0.00016 -0.00087 -0.00024 -0.00110 1.92922 A4 1.89657 0.00003 0.00098 -0.00075 0.00023 1.89680 A5 1.93713 0.00003 -0.00092 0.00103 0.00012 1.93725 A6 1.91072 -0.00012 -0.00068 0.00044 -0.00023 1.91049 A7 1.92740 0.00054 -0.00058 0.00060 0.00002 1.92742 A8 1.99900 -0.00133 -0.00199 -0.00069 -0.00268 1.99632 A9 1.82860 -0.00038 -0.00079 0.00006 -0.00073 1.82787 A10 1.86321 -0.00009 0.00005 -0.00096 -0.00091 1.86229 A11 1.89361 -0.00040 -0.00011 0.00166 0.00156 1.89517 A12 1.95079 0.00170 0.00347 -0.00049 0.00299 1.95378 A13 1.89995 0.00035 0.00174 0.00005 0.00179 1.90174 A14 2.01298 -0.00136 -0.00417 -0.00065 -0.00482 2.00815 A15 1.91514 0.00152 0.00190 0.00052 0.00243 1.91757 A16 1.92517 0.00032 0.00089 -0.00051 0.00037 1.92554 A17 1.84944 0.00024 0.00308 0.00106 0.00415 1.85359 A18 1.85394 -0.00094 -0.00294 -0.00031 -0.00325 1.85069 A19 1.87544 0.00044 0.00094 0.00010 0.00104 1.87648 A20 1.91050 0.00021 0.00023 -0.00093 -0.00069 1.90982 A21 1.97699 -0.00128 -0.00377 0.00067 -0.00311 1.97389 A22 1.85912 -0.00011 0.00178 -0.00040 0.00138 1.86050 A23 1.91206 0.00038 0.00193 -0.00024 0.00169 1.91375 A24 1.92539 0.00043 -0.00073 0.00072 -0.00001 1.92538 A25 1.95463 -0.00010 -0.00116 0.00094 -0.00022 1.95440 A26 1.94132 0.00004 -0.00063 0.00065 0.00002 1.94134 A27 1.92510 -0.00029 -0.00065 -0.00036 -0.00101 1.92409 A28 1.88182 0.00001 0.00059 -0.00055 0.00004 1.88187 A29 1.87626 0.00026 0.00112 -0.00013 0.00099 1.87725 A30 1.88182 0.00011 0.00088 -0.00062 0.00026 1.88208 A31 1.90973 0.00075 -0.00113 -0.00025 -0.00138 1.90835 A32 1.76053 -0.00154 -0.00531 -0.00083 -0.00614 1.75439 A33 1.97068 0.00022 -0.00311 0.00046 -0.00266 1.96803 D1 -0.95171 0.00004 -0.00281 0.00081 -0.00200 -0.95371 D2 1.15216 -0.00061 -0.00457 -0.00048 -0.00505 1.14711 D3 -2.98740 0.00045 -0.00198 -0.00146 -0.00344 -2.99084 D4 -3.06191 0.00006 -0.00259 0.00106 -0.00153 -3.06343 D5 -0.95803 -0.00058 -0.00435 -0.00022 -0.00458 -0.96261 D6 1.18559 0.00047 -0.00176 -0.00121 -0.00297 1.18263 D7 1.12773 0.00009 -0.00279 0.00106 -0.00174 1.12599 D8 -3.05158 -0.00056 -0.00455 -0.00023 -0.00478 -3.05637 D9 -0.90796 0.00050 -0.00196 -0.00121 -0.00317 -0.91113 D10 -3.10138 0.00024 -0.02649 0.00063 -0.02586 -3.12724 D11 -0.92721 -0.00006 -0.02699 -0.00050 -0.02749 -0.95469 D12 1.16508 -0.00108 -0.03223 -0.00095 -0.03319 1.13190 D13 -0.96234 0.00000 -0.02848 0.00024 -0.02823 -0.99057 D14 1.21184 -0.00030 -0.02898 -0.00088 -0.02986 1.18198 D15 -2.97905 -0.00131 -0.03422 -0.00134 -0.03556 -3.01461 D16 1.10568 0.00041 -0.02662 0.00140 -0.02523 1.08045 D17 -3.00333 0.00012 -0.02713 0.00027 -0.02685 -3.03018 D18 -0.91104 -0.00090 -0.03237 -0.00018 -0.03255 -0.94359 D19 3.06291 -0.00008 -0.00696 0.00481 -0.00215 3.06076 D20 1.00409 -0.00032 -0.00583 0.00329 -0.00254 1.00155 D21 -1.04574 -0.00096 -0.00786 0.00371 -0.00415 -1.04989 D22 -3.13930 0.00026 -0.00782 0.00264 -0.00518 3.13871 D23 1.13163 0.00005 -0.01055 0.00354 -0.00702 1.12462 D24 -1.02498 0.00025 -0.00712 0.00283 -0.00429 -1.02928 D25 -0.97833 -0.00004 -0.00794 0.00180 -0.00614 -0.98447 D26 -2.99058 -0.00025 -0.01067 0.00269 -0.00798 -2.99856 D27 1.13599 -0.00006 -0.00724 0.00198 -0.00525 1.13073 D28 1.01832 -0.00012 -0.00548 0.00262 -0.00285 1.01547 D29 -0.99393 -0.00033 -0.00821 0.00352 -0.00469 -0.99862 D30 3.13264 -0.00013 -0.00478 0.00281 -0.00196 3.13067 D31 1.42408 0.00118 0.00890 0.01165 0.02055 1.44463 D32 -0.62446 -0.00013 0.00414 0.01075 0.01489 -0.60957 D33 -2.67228 -0.00017 0.00306 0.01098 0.01403 -2.65824 D34 1.18465 -0.00019 -0.01188 0.00329 -0.00859 1.17606 D35 -0.92245 -0.00016 -0.01139 0.00290 -0.00850 -0.93095 D36 -3.00966 -0.00013 -0.01166 0.00350 -0.00817 -3.01782 D37 -3.00499 -0.00020 -0.01182 0.00369 -0.00813 -3.01312 D38 1.17109 -0.00017 -0.01134 0.00329 -0.00804 1.16305 D39 -0.91611 -0.00014 -0.01161 0.00389 -0.00771 -0.92382 D40 -0.96377 0.00014 -0.00893 0.00348 -0.00545 -0.96922 D41 -3.07088 0.00017 -0.00844 0.00308 -0.00536 -3.07624 D42 1.12510 0.00020 -0.00871 0.00368 -0.00503 1.12008 D43 1.64164 0.00114 0.04431 0.01370 0.05802 1.69965 Item Value Threshold Converged? Maximum Force 0.001700 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.064713 0.001800 NO RMS Displacement 0.025238 0.001200 NO Predicted change in Energy=-1.211908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.201071 -1.741340 -1.454220 2 6 0 0.131318 -1.572580 -1.343382 3 1 0 -0.213297 -0.947921 -2.166039 4 1 0 -0.373283 -2.534558 -1.401310 5 6 0 -0.169264 -0.923912 -0.005481 6 1 0 0.250584 -1.519937 0.811135 7 6 0 0.392233 0.495394 0.150651 8 1 0 0.139337 0.869022 1.142200 9 6 0 1.884970 0.627780 -0.098236 10 1 0 2.149240 1.676441 0.041569 11 1 0 2.101731 0.387995 -1.140210 12 6 0 2.725781 -0.241260 0.831055 13 1 0 2.586043 -1.303801 0.633201 14 1 0 2.473471 -0.060359 1.876757 15 1 0 3.783348 -0.019115 0.700009 16 8 0 -1.581138 -0.948627 0.097453 17 8 0 -1.968393 -0.457016 1.372032 18 1 0 -2.174974 0.462545 1.151454 19 8 0 -0.253453 1.388925 -0.796242 20 8 0 -1.402126 1.828042 -0.371140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088639 0.000000 3 H 1.771055 1.088910 0.000000 4 H 1.763685 1.087833 1.768565 0.000000 5 C 2.155192 1.516937 2.161141 2.141062 0.000000 6 H 2.466633 2.158457 3.066913 2.512684 1.094705 7 C 2.869287 2.564513 2.795869 3.489300 1.534303 8 H 3.831797 3.484193 3.790789 4.279788 2.151050 9 C 2.814097 3.076892 3.340864 4.098548 2.576088 10 H 3.849368 4.067706 4.164420 5.116399 3.484179 11 H 2.333208 2.787052 2.862928 3.838644 2.857644 12 C 3.130090 3.637558 4.256774 4.454982 3.089836 13 H 2.543013 3.163035 3.974758 3.796263 2.853760 14 H 3.942094 4.259317 4.934642 4.997138 3.357467 15 H 3.778216 4.463857 5.005006 5.293447 4.115764 16 O 3.282799 2.323323 2.644690 2.494069 1.415837 17 O 4.436518 3.609258 3.979862 3.814706 2.313525 18 H 4.800450 3.960419 4.104065 4.329587 2.698821 19 O 3.513849 3.036103 2.709023 3.971673 2.445732 20 O 4.548646 3.854988 3.512969 4.599136 3.037582 6 7 8 9 10 6 H 0.000000 7 C 2.125527 0.000000 8 H 2.414354 1.089368 0.000000 9 C 2.847958 1.519123 2.155022 0.000000 10 H 3.796572 2.119868 2.429614 1.090447 0.000000 11 H 3.297681 2.144817 3.048241 1.090959 1.748985 12 C 2.786039 2.539893 2.831825 1.525050 2.152502 13 H 2.352179 2.877978 3.311587 2.181171 3.069636 14 H 2.864812 2.760408 2.617538 2.172663 2.547452 15 H 3.839953 3.473640 3.776657 2.158589 2.445151 16 O 2.047178 2.445858 2.712080 3.812776 4.561778 17 O 2.523542 2.823369 2.500745 4.264608 4.824590 18 H 3.151092 2.755583 2.349753 4.251138 4.626469 19 O 3.361427 1.453243 2.045028 2.374744 2.560767 20 O 3.916400 2.295200 2.363477 3.510001 3.578479 11 12 13 14 15 11 H 0.000000 12 C 2.161316 0.000000 13 H 2.498343 1.089801 0.000000 14 H 3.072669 1.090815 1.762172 0.000000 15 H 2.525862 1.088563 1.757390 1.761310 0.000000 16 O 4.108758 4.425843 4.216464 4.516059 5.477661 17 O 4.857089 4.730167 4.691034 4.488010 5.807400 18 H 4.852575 4.961390 5.104492 4.733659 5.994781 19 O 2.582066 3.765825 4.166151 4.084294 4.529581 20 O 3.865516 4.771468 5.169394 4.862031 5.607896 16 17 18 19 20 16 O 0.000000 17 O 1.419930 0.000000 18 H 1.858754 0.967948 0.000000 19 O 2.832947 3.324144 2.888588 0.000000 20 O 2.821616 2.929300 2.186359 1.301148 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248703 -1.669660 1.495465 2 6 0 -0.174836 -1.523289 1.392890 3 1 0 0.170414 -0.876288 2.197822 4 1 0 0.311956 -2.491188 1.490795 5 6 0 0.153869 -0.927020 0.037340 6 1 0 -0.266166 -1.543905 -0.763536 7 6 0 -0.380510 0.495408 -0.175323 8 1 0 -0.108666 0.829764 -1.175838 9 6 0 -1.873679 0.662048 0.049200 10 1 0 -2.117642 1.709572 -0.130380 11 1 0 -2.107666 0.462573 1.095933 12 6 0 -2.717983 -0.224346 -0.860324 13 1 0 -2.599495 -1.281570 -0.623889 14 1 0 -2.449447 -0.084450 -1.908272 15 1 0 -3.773026 0.020389 -0.750964 16 8 0 1.566266 -0.979582 -0.046129 17 8 0 1.978061 -0.539529 -1.331811 18 1 0 2.198050 0.383490 -1.140592 19 8 0 0.268927 1.410242 0.748379 20 8 0 1.430399 1.814429 0.323407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9495162 1.2627998 1.0516371 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 514.7041738358 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 = 514.6910925234 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013501 -0.001376 -0.005177 Ang= 1.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.865447658 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000029429 0.000001341 0.000010763 2 6 -0.000003390 0.000087342 0.000086739 3 1 -0.000012841 0.000017630 0.000015403 4 1 -0.000023554 -0.000014333 -0.000000566 5 6 0.000076762 -0.000075911 -0.000120124 6 1 0.000042260 0.000015757 -0.000009516 7 6 0.000016530 0.000164847 0.000134038 8 1 -0.000058243 -0.000084510 -0.000049135 9 6 0.000057257 -0.000065092 0.000036413 10 1 0.000000144 0.000008771 0.000008908 11 1 0.000002736 -0.000019568 -0.000015325 12 6 -0.000092781 0.000020926 -0.000081560 13 1 -0.000041396 -0.000022331 -0.000007088 14 1 -0.000011044 0.000012955 0.000010841 15 1 0.000013990 0.000038898 -0.000017522 16 8 0.000057187 -0.000070375 -0.000295109 17 8 -0.000145796 0.000109516 0.000207264 18 1 0.000077948 0.000180610 0.000054177 19 8 0.000368641 -0.000177807 -0.000185939 20 8 -0.000353839 -0.000128667 0.000217337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368641 RMS 0.000110938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520697 RMS 0.000127112 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 3 2 4 5 6 7 8 DE= -1.06D-04 DEPred=-1.21D-04 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.0607D-01 3.4393D-01 Trust test= 8.77D-01 RLast= 1.15D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00293 0.00370 0.00406 0.00509 0.00905 Eigenvalues --- 0.01684 0.03142 0.03490 0.03861 0.04356 Eigenvalues --- 0.04802 0.04940 0.05356 0.05503 0.05549 Eigenvalues --- 0.05591 0.05762 0.07591 0.08255 0.08403 Eigenvalues --- 0.12213 0.15786 0.15991 0.16000 0.16000 Eigenvalues --- 0.16003 0.16052 0.16317 0.17434 0.18419 Eigenvalues --- 0.19755 0.21353 0.23356 0.27196 0.28689 Eigenvalues --- 0.29149 0.29906 0.30267 0.31494 0.33832 Eigenvalues --- 0.34038 0.34062 0.34133 0.34195 0.34258 Eigenvalues --- 0.34293 0.34340 0.34428 0.35248 0.37687 Eigenvalues --- 0.37867 0.41465 0.51284 0.58787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.40615453D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.70193 0.14995 0.16712 -0.01900 Iteration 1 RMS(Cart)= 0.00372875 RMS(Int)= 0.00001449 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 0.00003 -0.00026 0.00041 0.00016 2.05738 R2 2.05774 0.00000 -0.00032 0.00043 0.00011 2.05785 R3 2.05571 0.00002 -0.00031 0.00045 0.00014 2.05584 R4 2.86660 -0.00014 -0.00048 0.00020 -0.00029 2.86631 R5 2.06869 0.00000 -0.00036 0.00046 0.00011 2.06880 R6 2.89941 -0.00026 -0.00101 0.00075 -0.00026 2.89915 R7 2.67554 0.00001 -0.00006 0.00036 0.00030 2.67584 R8 2.05861 -0.00006 -0.00043 0.00038 -0.00005 2.05856 R9 2.87073 -0.00007 -0.00045 0.00012 -0.00033 2.87039 R10 2.74623 -0.00022 0.00012 -0.00026 -0.00014 2.74609 R11 2.06065 0.00001 -0.00035 0.00048 0.00013 2.06077 R12 2.06161 0.00002 -0.00036 0.00050 0.00013 2.06175 R13 2.88193 -0.00016 -0.00049 0.00011 -0.00038 2.88155 R14 2.05942 0.00003 -0.00030 0.00047 0.00017 2.05959 R15 2.06134 0.00002 -0.00034 0.00047 0.00013 2.06147 R16 2.05709 0.00002 -0.00029 0.00043 0.00014 2.05722 R17 2.68328 0.00035 0.00060 0.00038 0.00097 2.68425 R18 1.82916 0.00014 -0.00044 0.00102 0.00058 1.82973 R19 2.45881 0.00034 -0.00008 0.00075 0.00066 2.45948 A1 1.89969 0.00002 0.00019 -0.00011 0.00008 1.89976 A2 1.88947 0.00001 0.00000 0.00016 0.00017 1.88963 A3 1.92922 -0.00001 -0.00001 0.00001 -0.00001 1.92921 A4 1.89680 0.00001 0.00024 -0.00026 -0.00003 1.89677 A5 1.93725 -0.00004 -0.00028 0.00011 -0.00017 1.93708 A6 1.91049 0.00001 -0.00012 0.00010 -0.00003 1.91046 A7 1.92742 -0.00006 -0.00009 0.00053 0.00043 1.92785 A8 1.99632 0.00011 0.00024 -0.00049 -0.00024 1.99608 A9 1.82787 0.00016 -0.00007 0.00022 0.00014 1.82802 A10 1.86229 0.00004 0.00033 -0.00028 0.00004 1.86234 A11 1.89517 0.00011 -0.00026 0.00114 0.00089 1.89606 A12 1.95378 -0.00037 -0.00019 -0.00100 -0.00119 1.95259 A13 1.90174 -0.00007 -0.00007 -0.00036 -0.00044 1.90130 A14 2.00815 0.00015 0.00017 -0.00011 0.00006 2.00821 A15 1.91757 -0.00034 -0.00025 -0.00100 -0.00125 1.91632 A16 1.92554 0.00001 0.00033 0.00039 0.00072 1.92627 A17 1.85359 0.00004 -0.00035 0.00092 0.00057 1.85416 A18 1.85069 0.00020 0.00012 0.00025 0.00038 1.85107 A19 1.87648 0.00003 -0.00004 0.00040 0.00036 1.87684 A20 1.90982 0.00003 0.00028 -0.00041 -0.00013 1.90969 A21 1.97389 -0.00010 -0.00024 -0.00054 -0.00078 1.97311 A22 1.86050 -0.00001 0.00014 0.00017 0.00031 1.86081 A23 1.91375 0.00004 0.00012 0.00021 0.00033 1.91408 A24 1.92538 0.00002 -0.00024 0.00021 -0.00002 1.92536 A25 1.95440 -0.00003 -0.00026 0.00017 -0.00009 1.95431 A26 1.94134 -0.00001 -0.00018 0.00012 -0.00006 1.94128 A27 1.92409 -0.00004 0.00005 -0.00031 -0.00025 1.92383 A28 1.88187 0.00001 0.00017 -0.00018 -0.00001 1.88186 A29 1.87725 0.00004 0.00005 0.00033 0.00039 1.87764 A30 1.88208 0.00002 0.00018 -0.00014 0.00005 1.88213 A31 1.90835 -0.00015 -0.00033 0.00052 0.00018 1.90853 A32 1.75439 0.00012 -0.00014 0.00011 -0.00003 1.75436 A33 1.96803 -0.00052 -0.00046 -0.00091 -0.00137 1.96666 D1 -0.95371 0.00003 -0.00036 0.00106 0.00071 -0.95301 D2 1.14711 0.00012 0.00017 0.00074 0.00092 1.14803 D3 -2.99084 -0.00016 0.00003 -0.00065 -0.00062 -2.99146 D4 -3.06343 0.00004 -0.00040 0.00113 0.00073 -3.06270 D5 -0.96261 0.00012 0.00013 0.00081 0.00094 -0.96167 D6 1.18263 -0.00016 -0.00001 -0.00058 -0.00060 1.18203 D7 1.12599 0.00004 -0.00044 0.00133 0.00089 1.12688 D8 -3.05637 0.00013 0.00009 0.00101 0.00110 -3.05527 D9 -0.91113 -0.00015 -0.00005 -0.00039 -0.00044 -0.91157 D10 -3.12724 -0.00006 0.00251 -0.00412 -0.00161 -3.12885 D11 -0.95469 0.00001 0.00302 -0.00398 -0.00095 -0.95565 D12 1.13190 0.00012 0.00312 -0.00447 -0.00135 1.13055 D13 -0.99057 -0.00003 0.00279 -0.00397 -0.00118 -0.99175 D14 1.18198 0.00004 0.00330 -0.00383 -0.00053 1.18146 D15 -3.01461 0.00015 0.00340 -0.00432 -0.00092 -3.01553 D16 1.08045 -0.00008 0.00258 -0.00332 -0.00074 1.07971 D17 -3.03018 -0.00001 0.00309 -0.00318 -0.00009 -3.03027 D18 -0.94359 0.00010 0.00318 -0.00367 -0.00048 -0.94408 D19 3.06076 0.00010 0.00006 0.00365 0.00370 3.06447 D20 1.00155 0.00003 0.00032 0.00238 0.00270 1.00425 D21 -1.04989 0.00013 0.00019 0.00260 0.00279 -1.04709 D22 3.13871 -0.00006 -0.00091 0.00104 0.00013 3.13883 D23 1.12462 -0.00008 -0.00121 0.00084 -0.00037 1.12425 D24 -1.02928 -0.00006 -0.00094 0.00124 0.00030 -1.02897 D25 -0.98447 -0.00003 -0.00061 0.00079 0.00017 -0.98429 D26 -2.99856 -0.00005 -0.00090 0.00058 -0.00032 -2.99888 D27 1.13073 -0.00003 -0.00064 0.00099 0.00035 1.13108 D28 1.01547 0.00013 -0.00080 0.00219 0.00140 1.01687 D29 -0.99862 0.00011 -0.00109 0.00199 0.00090 -0.99772 D30 3.13067 0.00013 -0.00083 0.00240 0.00157 3.13224 D31 1.44463 -0.00024 -0.00357 -0.00675 -0.01032 1.43431 D32 -0.60957 -0.00001 -0.00316 -0.00632 -0.00948 -0.61905 D33 -2.65824 -0.00013 -0.00343 -0.00732 -0.01076 -2.66900 D34 1.17606 -0.00002 -0.00091 -0.00127 -0.00218 1.17388 D35 -0.93095 -0.00001 -0.00083 -0.00124 -0.00206 -0.93302 D36 -3.01782 0.00000 -0.00098 -0.00094 -0.00192 -3.01974 D37 -3.01312 -0.00002 -0.00104 -0.00097 -0.00201 -3.01513 D38 1.16305 -0.00001 -0.00095 -0.00094 -0.00189 1.16116 D39 -0.92382 0.00000 -0.00111 -0.00064 -0.00174 -0.92557 D40 -0.96922 0.00000 -0.00093 -0.00051 -0.00144 -0.97066 D41 -3.07624 0.00001 -0.00085 -0.00048 -0.00133 -3.07756 D42 1.12008 0.00002 -0.00100 -0.00018 -0.00118 1.11890 D43 1.69965 -0.00023 -0.00816 0.00251 -0.00565 1.69400 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.024726 0.001800 NO RMS Displacement 0.003729 0.001200 NO Predicted change in Energy=-5.422701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.200963 -1.740168 -1.455548 2 6 0 0.131241 -1.571189 -1.343944 3 1 0 -0.213656 -0.945226 -2.165565 4 1 0 -0.373898 -2.532907 -1.402857 5 6 0 -0.168405 -0.924151 -0.005217 6 1 0 0.252143 -1.520667 0.810754 7 6 0 0.392642 0.495115 0.151551 8 1 0 0.138963 0.868003 1.143148 9 6 0 1.885132 0.628138 -0.097402 10 1 0 2.149461 1.676779 0.042967 11 1 0 2.101791 0.388563 -1.139518 12 6 0 2.725232 -0.241688 0.831468 13 1 0 2.583626 -1.304161 0.634090 14 1 0 2.473892 -0.059984 1.877333 15 1 0 3.783026 -0.020838 0.699474 16 8 0 -1.580419 -0.947685 0.098236 17 8 0 -1.967328 -0.452700 1.372187 18 1 0 -2.168347 0.468130 1.150421 19 8 0 -0.254001 1.387396 -0.795754 20 8 0 -1.408857 1.814958 -0.374567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088721 0.000000 3 H 1.771215 1.088965 0.000000 4 H 1.763916 1.087905 1.768653 0.000000 5 C 2.155113 1.516784 2.160925 2.140962 0.000000 6 H 2.466691 2.158678 3.067014 2.513291 1.094761 7 C 2.869257 2.564068 2.794853 3.488937 1.534166 8 H 3.831922 3.483582 3.789423 4.279177 2.150590 9 C 2.814520 3.076855 3.340312 4.098736 2.575872 10 H 3.849769 4.067681 4.163753 5.116561 3.484202 11 H 2.332994 2.786662 2.862352 3.838407 2.857210 12 C 3.130381 3.637139 4.256082 4.454941 3.088517 13 H 2.543315 3.161979 3.973876 3.795513 2.850754 14 H 3.943535 4.260091 4.934733 4.998490 3.357456 15 H 3.777204 4.462587 5.003640 5.292477 4.114168 16 O 3.283041 2.323450 2.644398 2.494373 1.415994 17 O 4.437536 3.610038 3.979151 3.816693 2.314224 18 H 4.797906 3.958381 4.100507 4.329606 2.696982 19 O 3.511966 3.033505 2.705390 3.968844 2.444489 20 O 4.540771 3.844162 3.500685 4.586114 3.029498 6 7 8 9 10 6 H 0.000000 7 C 2.125480 0.000000 8 H 2.414341 1.089342 0.000000 9 C 2.847589 1.518947 2.155367 0.000000 10 H 3.796442 2.120031 2.430354 1.090514 0.000000 11 H 3.296956 2.144622 3.048463 1.091029 1.749298 12 C 2.784311 2.538925 2.831492 1.524849 2.152618 13 H 2.348169 2.875873 3.309655 2.180998 3.069842 14 H 2.864848 2.760083 2.617648 2.172493 2.546861 15 H 3.837839 3.472914 3.777047 2.158283 2.445699 16 O 2.047993 2.444889 2.710137 3.812025 4.561016 17 O 2.526225 2.820951 2.496633 4.262552 4.821769 18 H 3.151105 2.749024 2.341715 4.244214 4.618522 19 O 3.360638 1.453169 2.045369 2.374880 2.561996 20 O 3.910281 2.294381 2.365571 3.512224 3.585394 11 12 13 14 15 11 H 0.000000 12 C 2.161176 0.000000 13 H 2.498632 1.089889 0.000000 14 H 3.072628 1.090881 1.762291 0.000000 15 H 2.525085 1.088635 1.757769 1.761453 0.000000 16 O 4.108073 4.424330 4.213489 4.515599 5.476046 17 O 4.855318 4.728321 4.688385 4.487073 5.805654 18 H 4.846053 4.955067 5.097927 4.728391 5.988429 19 O 2.581782 3.765315 4.164260 4.084324 4.529505 20 O 3.865799 4.772316 5.165869 4.864380 5.610647 16 17 18 19 20 16 O 0.000000 17 O 1.420444 0.000000 18 H 1.859377 0.968254 0.000000 19 O 2.830408 3.319851 2.880515 0.000000 20 O 2.808054 2.916386 2.171718 1.301499 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248967 -1.667787 1.496507 2 6 0 -0.175105 -1.521819 1.392457 3 1 0 0.171457 -0.874284 2.196472 4 1 0 0.311694 -2.489795 1.490364 5 6 0 0.152010 -0.926524 0.036266 6 1 0 -0.269715 -1.543092 -0.764042 7 6 0 -0.381193 0.496298 -0.175718 8 1 0 -0.109114 0.830375 -1.176234 9 6 0 -1.873835 0.664349 0.050062 10 1 0 -2.117337 1.712100 -0.129229 11 1 0 -2.107067 0.464559 1.096977 12 6 0 -2.718666 -0.221724 -0.858948 13 1 0 -2.598781 -1.279155 -0.623733 14 1 0 -2.451772 -0.080508 -1.907207 15 1 0 -3.773739 0.022332 -0.747662 16 8 0 1.564480 -0.978742 -0.048838 17 8 0 1.975303 -0.534718 -1.334034 18 1 0 2.190450 0.389449 -1.141312 19 8 0 0.270419 1.408889 0.748554 20 8 0 1.437750 1.801111 0.327365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561867 1.2621692 1.0535138 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 514.9407916687 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 = 514.9277128930 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000700 -0.000338 0.000601 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.865452062 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000025170 -0.000009304 0.000013116 2 6 -0.000006891 0.000011255 0.000031822 3 1 0.000005456 -0.000018481 0.000039597 4 1 0.000012551 0.000017086 -0.000007405 5 6 -0.000053619 -0.000007320 0.000014645 6 1 -0.000062543 0.000001753 -0.000030808 7 6 0.000036625 0.000128703 -0.000104858 8 1 0.000019162 -0.000022551 -0.000047970 9 6 -0.000016363 -0.000024693 -0.000013378 10 1 0.000006392 -0.000038642 -0.000006660 11 1 0.000002014 0.000014523 0.000027115 12 6 0.000034491 0.000007673 -0.000015271 13 1 0.000018280 0.000044757 -0.000001317 14 1 0.000003649 -0.000003770 -0.000027057 15 1 -0.000020359 -0.000012272 0.000012543 16 8 0.000035884 -0.000071219 0.000079961 17 8 -0.000056644 -0.000035937 -0.000020004 18 1 0.000061252 -0.000025853 -0.000046923 19 8 0.000113309 -0.000072236 0.000120087 20 8 -0.000107477 0.000116527 -0.000017234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128703 RMS 0.000047553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214635 RMS 0.000048611 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -4.40D-06 DEPred=-5.42D-06 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 1.7838D-01 6.2374D-02 Trust test= 8.12D-01 RLast= 2.08D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00294 0.00370 0.00405 0.00556 0.01008 Eigenvalues --- 0.01542 0.03164 0.03515 0.03860 0.04336 Eigenvalues --- 0.04802 0.05017 0.05357 0.05520 0.05589 Eigenvalues --- 0.05598 0.05765 0.07644 0.08259 0.08393 Eigenvalues --- 0.12193 0.15737 0.15984 0.16000 0.16001 Eigenvalues --- 0.16016 0.16074 0.16327 0.17454 0.18631 Eigenvalues --- 0.19747 0.22066 0.23243 0.27299 0.29034 Eigenvalues --- 0.29612 0.29750 0.31163 0.32493 0.33850 Eigenvalues --- 0.34038 0.34065 0.34134 0.34207 0.34262 Eigenvalues --- 0.34288 0.34347 0.34428 0.36372 0.38269 Eigenvalues --- 0.40792 0.41909 0.50713 0.58434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.66162933D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66186 0.25125 0.06087 0.03998 -0.01395 Iteration 1 RMS(Cart)= 0.00222456 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 -0.00002 -0.00011 0.00006 -0.00004 2.05734 R2 2.05785 -0.00004 -0.00010 0.00003 -0.00008 2.05777 R3 2.05584 -0.00002 -0.00011 0.00007 -0.00004 2.05580 R4 2.86631 -0.00007 0.00002 -0.00020 -0.00018 2.86612 R5 2.06880 -0.00005 -0.00011 0.00002 -0.00009 2.06870 R6 2.89915 0.00015 -0.00014 0.00055 0.00041 2.89956 R7 2.67584 -0.00004 -0.00012 0.00010 -0.00002 2.67582 R8 2.05856 -0.00006 -0.00008 -0.00005 -0.00013 2.05843 R9 2.87039 0.00003 0.00007 -0.00006 0.00001 2.87040 R10 2.74609 -0.00004 0.00007 -0.00017 -0.00010 2.74599 R11 2.06077 -0.00004 -0.00012 0.00005 -0.00007 2.06070 R12 2.06175 -0.00003 -0.00012 0.00006 -0.00006 2.06168 R13 2.88155 -0.00002 0.00005 -0.00015 -0.00009 2.88145 R14 2.05959 -0.00005 -0.00012 0.00004 -0.00009 2.05951 R15 2.06147 -0.00003 -0.00011 0.00006 -0.00005 2.06142 R16 2.05722 -0.00002 -0.00010 0.00005 -0.00005 2.05717 R17 2.68425 -0.00009 -0.00018 0.00010 -0.00009 2.68417 R18 1.82973 -0.00003 -0.00030 0.00034 0.00004 1.82977 R19 2.45948 0.00013 -0.00023 0.00038 0.00015 2.45963 A1 1.89976 0.00001 0.00001 0.00005 0.00006 1.89983 A2 1.88963 -0.00001 -0.00007 0.00004 -0.00003 1.88960 A3 1.92921 -0.00001 0.00001 0.00000 0.00001 1.92922 A4 1.89677 0.00000 0.00006 -0.00008 -0.00002 1.89675 A5 1.93708 -0.00002 0.00000 -0.00010 -0.00010 1.93698 A6 1.91046 0.00002 -0.00001 0.00008 0.00007 1.91053 A7 1.92785 0.00001 -0.00015 -0.00004 -0.00019 1.92766 A8 1.99608 -0.00005 0.00020 -0.00036 -0.00016 1.99592 A9 1.82802 -0.00005 -0.00006 -0.00006 -0.00012 1.82790 A10 1.86234 0.00001 0.00008 -0.00004 0.00004 1.86238 A11 1.89606 -0.00004 -0.00034 0.00003 -0.00032 1.89574 A12 1.95259 0.00013 0.00023 0.00050 0.00073 1.95332 A13 1.90130 -0.00001 0.00008 -0.00013 -0.00005 1.90125 A14 2.00821 -0.00003 0.00012 -0.00019 -0.00007 2.00814 A15 1.91632 0.00011 0.00029 0.00017 0.00046 1.91679 A16 1.92627 0.00002 -0.00015 0.00006 -0.00009 1.92618 A17 1.85416 -0.00002 -0.00037 0.00034 -0.00003 1.85413 A18 1.85107 -0.00007 -0.00002 -0.00020 -0.00022 1.85085 A19 1.87684 -0.00002 -0.00016 0.00014 -0.00002 1.87682 A20 1.90969 -0.00001 0.00012 -0.00007 0.00005 1.90974 A21 1.97311 0.00008 0.00027 -0.00009 0.00019 1.97329 A22 1.86081 0.00001 -0.00010 0.00003 -0.00007 1.86074 A23 1.91408 -0.00003 -0.00011 -0.00004 -0.00015 1.91393 A24 1.92536 -0.00002 -0.00005 0.00004 -0.00001 1.92535 A25 1.95431 0.00000 -0.00002 0.00000 -0.00002 1.95429 A26 1.94128 -0.00001 -0.00002 -0.00001 -0.00003 1.94125 A27 1.92383 0.00002 0.00011 -0.00005 0.00006 1.92389 A28 1.88186 0.00000 0.00004 -0.00002 0.00002 1.88187 A29 1.87764 -0.00001 -0.00014 0.00013 -0.00001 1.87763 A30 1.88213 -0.00001 0.00002 -0.00003 -0.00002 1.88211 A31 1.90853 0.00006 -0.00018 0.00060 0.00042 1.90895 A32 1.75436 -0.00012 0.00004 -0.00042 -0.00038 1.75398 A33 1.96666 0.00021 0.00036 0.00018 0.00055 1.96720 D1 -0.95301 -0.00001 -0.00029 0.00074 0.00045 -0.95256 D2 1.14803 -0.00003 -0.00015 0.00040 0.00024 1.14827 D3 -2.99146 0.00006 0.00022 0.00076 0.00098 -2.99048 D4 -3.06270 -0.00002 -0.00031 0.00073 0.00042 -3.06228 D5 -0.96167 -0.00003 -0.00018 0.00039 0.00022 -0.96145 D6 1.18203 0.00006 0.00019 0.00076 0.00095 1.18298 D7 1.12688 -0.00002 -0.00038 0.00084 0.00046 1.12734 D8 -3.05527 -0.00003 -0.00024 0.00050 0.00026 -3.05501 D9 -0.91157 0.00006 0.00013 0.00086 0.00099 -0.91058 D10 -3.12885 0.00002 0.00219 0.00077 0.00295 -3.12590 D11 -0.95565 0.00002 0.00215 0.00060 0.00275 -0.95290 D12 1.13055 -0.00001 0.00242 0.00034 0.00276 1.13331 D13 -0.99175 0.00001 0.00219 0.00045 0.00264 -0.98911 D14 1.18146 0.00001 0.00215 0.00028 0.00243 1.18388 D15 -3.01553 -0.00002 0.00242 0.00002 0.00244 -3.01309 D16 1.07971 0.00004 0.00195 0.00073 0.00268 1.08239 D17 -3.03027 0.00004 0.00191 0.00057 0.00248 -3.02780 D18 -0.94408 0.00001 0.00219 0.00030 0.00249 -0.94159 D19 3.06447 0.00000 -0.00091 0.00055 -0.00036 3.06411 D20 1.00425 0.00003 -0.00054 0.00062 0.00008 1.00433 D21 -1.04709 -0.00003 -0.00056 0.00036 -0.00020 -1.04729 D22 3.13883 0.00003 -0.00015 0.00057 0.00043 3.13926 D23 1.12425 0.00004 -0.00001 0.00050 0.00050 1.12474 D24 -1.02897 0.00003 -0.00023 0.00057 0.00034 -1.02863 D25 -0.98429 0.00001 -0.00007 0.00030 0.00024 -0.98406 D26 -2.99888 0.00002 0.00007 0.00023 0.00030 -2.99858 D27 1.13108 0.00000 -0.00015 0.00030 0.00015 1.13123 D28 1.01687 -0.00004 -0.00058 0.00063 0.00004 1.01691 D29 -0.99772 -0.00003 -0.00044 0.00055 0.00011 -0.99761 D30 3.13224 -0.00004 -0.00066 0.00062 -0.00004 3.13220 D31 1.43431 0.00004 0.00224 -0.00085 0.00139 1.43570 D32 -0.61905 0.00001 0.00219 -0.00097 0.00122 -0.61783 D33 -2.66900 0.00003 0.00255 -0.00111 0.00144 -2.66756 D34 1.17388 0.00001 0.00075 0.00010 0.00085 1.17473 D35 -0.93302 0.00001 0.00072 0.00014 0.00086 -0.93216 D36 -3.01974 0.00001 0.00063 0.00022 0.00085 -3.01889 D37 -3.01513 0.00001 0.00065 0.00019 0.00084 -3.01429 D38 1.16116 0.00001 0.00062 0.00023 0.00085 1.16201 D39 -0.92557 0.00001 0.00054 0.00031 0.00085 -0.92472 D40 -0.97066 -0.00001 0.00043 0.00023 0.00066 -0.97000 D41 -3.07756 -0.00001 0.00040 0.00027 0.00067 -3.07689 D42 1.11890 -0.00001 0.00032 0.00035 0.00067 1.11956 D43 1.69400 -0.00007 -0.00194 -0.00258 -0.00452 1.68948 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007154 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-8.225808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.202608 -1.741379 -1.451762 2 6 0 0.132780 -1.571849 -1.342253 3 1 0 -0.210319 -0.946101 -2.164735 4 1 0 -0.372663 -2.533347 -1.401715 5 6 0 -0.169073 -0.924047 -0.004502 6 1 0 0.250104 -1.520227 0.812354 7 6 0 0.392220 0.495353 0.152286 8 1 0 0.139536 0.867779 1.144238 9 6 0 1.884521 0.628310 -0.097869 10 1 0 2.149119 1.676773 0.043034 11 1 0 2.100267 0.389543 -1.140325 12 6 0 2.725497 -0.242119 0.829560 13 1 0 2.584294 -1.304388 0.631056 14 1 0 2.474590 -0.061700 1.875723 15 1 0 3.783104 -0.020651 0.697320 16 8 0 -1.581228 -0.948151 0.096740 17 8 0 -1.970909 -0.453009 1.369735 18 1 0 -2.167861 0.468669 1.147758 19 8 0 -0.254791 1.388439 -0.793925 20 8 0 -1.408594 1.817821 -0.371461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088698 0.000000 3 H 1.771203 1.088924 0.000000 4 H 1.763858 1.087882 1.768589 0.000000 5 C 2.155018 1.516687 2.160740 2.140911 0.000000 6 H 2.466251 2.158416 3.066704 2.513236 1.094711 7 C 2.869263 2.564036 2.794536 3.488981 1.534383 8 H 3.831063 3.483456 3.789704 4.279238 2.150693 9 C 2.813088 3.075352 3.337523 4.097679 2.576001 10 H 3.848904 4.066717 4.161810 5.115838 3.484328 11 H 2.333156 2.785469 2.858701 3.837577 2.857537 12 C 3.125925 3.634162 4.252107 4.452742 3.088563 13 H 2.537351 3.158386 3.969217 3.792900 2.851249 14 H 3.938454 4.256758 4.931146 4.995747 3.356761 15 H 3.773384 4.459926 4.999525 5.290557 4.114412 16 O 3.282805 2.323257 2.644554 2.493761 1.415984 17 O 4.437562 3.610013 3.979359 3.816168 2.314523 18 H 4.796028 3.956870 4.099531 4.328354 2.694905 19 O 3.514616 3.035487 2.707614 3.970354 2.445022 20 O 4.544594 3.848134 3.505846 4.589907 3.031323 6 7 8 9 10 6 H 0.000000 7 C 2.125665 0.000000 8 H 2.413492 1.089275 0.000000 9 C 2.848866 1.518953 2.155261 0.000000 10 H 3.797226 2.119996 2.430133 1.090477 0.000000 11 H 3.298982 2.144636 3.048345 1.090995 1.749196 12 C 2.785934 2.539044 2.831623 1.524799 2.152437 13 H 2.351148 2.876365 3.310363 2.180903 3.069605 14 H 2.864680 2.759857 2.617533 2.172409 2.546954 15 H 3.839798 3.472955 3.776856 2.158262 2.445251 16 O 2.047718 2.445667 2.712172 3.812416 4.561644 17 O 2.526366 2.822402 2.499861 4.264675 4.823975 18 H 3.148771 2.746943 2.341662 4.242508 4.616952 19 O 3.360862 1.453114 2.045252 2.374646 2.561721 20 O 3.910916 2.294813 2.365720 3.512036 3.584553 11 12 13 14 15 11 H 0.000000 12 C 2.161101 0.000000 13 H 2.498295 1.089843 0.000000 14 H 3.072505 1.090854 1.762244 0.000000 15 H 2.525300 1.088609 1.757703 1.761400 0.000000 16 O 4.107696 4.425312 4.214732 4.516662 5.476953 17 O 4.856416 4.732071 4.692586 4.491281 5.809281 18 H 4.843398 4.954939 5.098401 4.729015 5.988015 19 O 2.581489 3.765174 4.164408 4.084047 4.529232 20 O 3.865649 4.772475 5.166855 4.864315 5.610349 16 17 18 19 20 16 O 0.000000 17 O 1.420399 0.000000 18 H 1.859074 0.968274 0.000000 19 O 2.830614 3.319250 2.876795 0.000000 20 O 2.810626 2.916271 2.169038 1.301579 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.252811 -1.670801 1.489794 2 6 0 -0.178723 -1.524573 1.388722 3 1 0 0.165803 -0.878453 2.194691 4 1 0 0.307862 -2.492678 1.486168 5 6 0 0.151763 -0.926822 0.034538 6 1 0 -0.268338 -1.541818 -0.767764 7 6 0 -0.380883 0.496675 -0.175876 8 1 0 -0.108994 0.831536 -1.176107 9 6 0 -1.873421 0.665083 0.050367 10 1 0 -2.116584 1.713001 -0.128181 11 1 0 -2.106505 0.464773 1.097181 12 6 0 -2.718976 -0.219892 -0.858956 13 1 0 -2.600148 -1.277451 -0.623996 14 1 0 -2.451785 -0.078655 -1.907109 15 1 0 -3.773811 0.025125 -0.747797 16 8 0 1.564366 -0.980082 -0.047486 17 8 0 1.978998 -0.534356 -1.330819 18 1 0 2.190396 0.390376 -1.136562 19 8 0 0.270947 1.408458 0.748954 20 8 0 1.437733 1.802508 0.327715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566116 1.2623015 1.0524518 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 514.9037055248 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 = 514.8906227967 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000427 0.000383 0.000187 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.865452724 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000018354 -0.000007814 -0.000001860 2 6 -0.000006134 0.000002926 -0.000008038 3 1 0.000000015 -0.000007496 0.000001024 4 1 0.000002445 0.000007104 -0.000004402 5 6 -0.000048921 -0.000042094 0.000019847 6 1 -0.000004280 0.000016633 0.000005946 7 6 -0.000045636 0.000048749 -0.000042323 8 1 0.000000432 0.000008027 0.000002646 9 6 0.000002421 -0.000009243 -0.000004229 10 1 -0.000001927 -0.000009865 -0.000004633 11 1 -0.000006585 0.000005905 0.000007760 12 6 0.000018316 -0.000000799 0.000000723 13 1 0.000006041 0.000011664 0.000005904 14 1 0.000005081 -0.000001595 -0.000007090 15 1 -0.000007195 -0.000005522 0.000004098 16 8 0.000045237 -0.000019188 -0.000000125 17 8 0.000037816 0.000028078 -0.000036482 18 1 -0.000012150 0.000002053 0.000022663 19 8 0.000031122 -0.000017353 0.000045285 20 8 0.000002257 -0.000010171 -0.000006712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048921 RMS 0.000019601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070610 RMS 0.000015118 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -6.62D-07 DEPred=-8.23D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.00D-02 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00293 0.00369 0.00398 0.00672 0.00989 Eigenvalues --- 0.01605 0.03271 0.03503 0.03866 0.04320 Eigenvalues --- 0.04794 0.05011 0.05356 0.05481 0.05546 Eigenvalues --- 0.05594 0.05759 0.07832 0.08255 0.08413 Eigenvalues --- 0.12199 0.15918 0.15984 0.16000 0.16000 Eigenvalues --- 0.16017 0.16073 0.16717 0.17520 0.18646 Eigenvalues --- 0.19718 0.22019 0.23360 0.27040 0.29022 Eigenvalues --- 0.29537 0.29767 0.31055 0.31737 0.33848 Eigenvalues --- 0.34037 0.34070 0.34133 0.34200 0.34261 Eigenvalues --- 0.34312 0.34346 0.34449 0.35955 0.37789 Eigenvalues --- 0.40393 0.42751 0.50569 0.58314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.87786508D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76010 0.18821 0.04077 0.01109 -0.00017 Iteration 1 RMS(Cart)= 0.00070210 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05734 -0.00002 0.00000 -0.00004 -0.00004 2.05730 R2 2.05777 0.00000 0.00001 -0.00003 -0.00002 2.05775 R3 2.05580 -0.00001 0.00000 -0.00002 -0.00002 2.05577 R4 2.86612 0.00001 0.00007 -0.00007 0.00000 2.86612 R5 2.06870 -0.00001 0.00001 -0.00004 -0.00003 2.06868 R6 2.89956 0.00002 -0.00008 0.00019 0.00011 2.89967 R7 2.67582 -0.00007 -0.00002 -0.00014 -0.00016 2.67567 R8 2.05843 0.00001 0.00003 -0.00003 0.00000 2.05843 R9 2.87040 0.00001 0.00004 -0.00003 0.00002 2.87042 R10 2.74599 -0.00006 0.00002 -0.00019 -0.00017 2.74582 R11 2.06070 -0.00001 0.00001 -0.00004 -0.00003 2.06067 R12 2.06168 -0.00001 0.00000 -0.00003 -0.00003 2.06165 R13 2.88145 0.00001 0.00005 -0.00004 0.00001 2.88147 R14 2.05951 -0.00001 0.00001 -0.00005 -0.00004 2.05946 R15 2.06142 -0.00001 0.00000 -0.00002 -0.00002 2.06139 R16 2.05717 -0.00001 0.00000 -0.00003 -0.00003 2.05714 R17 2.68417 -0.00001 -0.00003 -0.00006 -0.00009 2.68407 R18 1.82977 0.00000 -0.00005 0.00004 -0.00001 1.82976 R19 2.45963 -0.00001 -0.00008 0.00008 0.00000 2.45963 A1 1.89983 0.00000 -0.00002 0.00002 0.00000 1.89983 A2 1.88960 -0.00001 -0.00001 -0.00003 -0.00004 1.88956 A3 1.92922 0.00001 0.00001 0.00003 0.00004 1.92926 A4 1.89675 -0.00001 0.00000 -0.00005 -0.00005 1.89670 A5 1.93698 0.00000 0.00003 -0.00002 0.00001 1.93699 A6 1.91053 0.00001 -0.00001 0.00005 0.00004 1.91057 A7 1.92766 0.00001 0.00002 0.00014 0.00017 1.92782 A8 1.99592 0.00002 0.00008 -0.00003 0.00005 1.99597 A9 1.82790 0.00000 0.00003 -0.00007 -0.00004 1.82785 A10 1.86238 -0.00001 0.00000 -0.00005 -0.00006 1.86232 A11 1.89574 0.00000 0.00001 -0.00006 -0.00005 1.89569 A12 1.95332 -0.00002 -0.00015 0.00008 -0.00006 1.95326 A13 1.90125 0.00000 0.00001 -0.00004 -0.00003 1.90123 A14 2.00814 0.00002 0.00007 -0.00003 0.00004 2.00818 A15 1.91679 0.00000 -0.00007 0.00016 0.00009 1.91688 A16 1.92618 -0.00001 -0.00002 -0.00002 -0.00004 1.92614 A17 1.85413 0.00000 -0.00007 0.00004 -0.00003 1.85410 A18 1.85085 -0.00001 0.00007 -0.00011 -0.00004 1.85082 A19 1.87682 -0.00001 -0.00003 -0.00004 -0.00007 1.87675 A20 1.90974 -0.00001 0.00000 -0.00001 -0.00001 1.90973 A21 1.97329 0.00003 0.00003 0.00010 0.00013 1.97343 A22 1.86074 0.00000 -0.00001 -0.00003 -0.00004 1.86070 A23 1.91393 -0.00001 0.00000 -0.00009 -0.00009 1.91384 A24 1.92535 0.00000 0.00000 0.00006 0.00007 1.92542 A25 1.95429 0.00001 0.00001 0.00002 0.00003 1.95433 A26 1.94125 0.00000 0.00001 -0.00001 0.00000 1.94125 A27 1.92389 0.00001 0.00001 0.00002 0.00003 1.92393 A28 1.88187 0.00000 0.00000 -0.00001 -0.00002 1.88186 A29 1.87763 -0.00001 -0.00003 0.00001 -0.00002 1.87761 A30 1.88211 0.00000 0.00000 -0.00003 -0.00003 1.88208 A31 1.90895 -0.00006 -0.00009 -0.00009 -0.00018 1.90877 A32 1.75398 0.00004 0.00016 -0.00004 0.00012 1.75410 A33 1.96720 0.00000 -0.00003 0.00007 0.00004 1.96724 D1 -0.95256 0.00000 -0.00012 0.00047 0.00035 -0.95221 D2 1.14827 0.00001 -0.00005 0.00049 0.00044 1.14871 D3 -2.99048 0.00000 -0.00016 0.00052 0.00036 -2.99013 D4 -3.06228 0.00000 -0.00012 0.00044 0.00032 -3.06196 D5 -0.96145 0.00001 -0.00005 0.00046 0.00041 -0.96104 D6 1.18298 -0.00001 -0.00016 0.00049 0.00033 1.18331 D7 1.12734 0.00000 -0.00014 0.00049 0.00035 1.12769 D8 -3.05501 0.00001 -0.00006 0.00050 0.00044 -3.05458 D9 -0.91058 0.00000 -0.00018 0.00053 0.00035 -0.91023 D10 -3.12590 -0.00001 -0.00034 -0.00044 -0.00078 -3.12667 D11 -0.95290 -0.00001 -0.00030 -0.00052 -0.00083 -0.95373 D12 1.13331 -0.00001 -0.00022 -0.00056 -0.00078 1.13253 D13 -0.98911 0.00001 -0.00026 -0.00032 -0.00057 -0.98969 D14 1.18388 0.00001 -0.00022 -0.00040 -0.00062 1.18326 D15 -3.01309 0.00001 -0.00014 -0.00043 -0.00058 -3.01367 D16 1.08239 -0.00001 -0.00032 -0.00038 -0.00071 1.08169 D17 -3.02780 -0.00001 -0.00029 -0.00046 -0.00075 -3.02855 D18 -0.94159 -0.00001 -0.00021 -0.00050 -0.00071 -0.94229 D19 3.06411 0.00001 -0.00008 0.00094 0.00086 3.06497 D20 1.00433 0.00000 -0.00013 0.00084 0.00071 1.00505 D21 -1.04729 0.00002 -0.00005 0.00090 0.00085 -1.04644 D22 3.13926 0.00000 -0.00005 -0.00027 -0.00032 3.13894 D23 1.12474 0.00000 -0.00002 -0.00021 -0.00023 1.12452 D24 -1.02863 -0.00001 -0.00005 -0.00035 -0.00040 -1.02903 D25 -0.98406 0.00000 0.00000 -0.00037 -0.00036 -0.98442 D26 -2.99858 0.00001 0.00003 -0.00030 -0.00027 -2.99884 D27 1.13123 0.00000 0.00001 -0.00044 -0.00044 1.13079 D28 1.01691 -0.00001 -0.00005 -0.00039 -0.00044 1.01647 D29 -0.99761 0.00000 -0.00002 -0.00032 -0.00034 -0.99795 D30 3.13220 -0.00001 -0.00005 -0.00047 -0.00051 3.13169 D31 1.43570 -0.00001 -0.00003 -0.00047 -0.00049 1.43521 D32 -0.61783 -0.00001 0.00003 -0.00052 -0.00049 -0.61832 D33 -2.66756 0.00000 0.00006 -0.00047 -0.00041 -2.66797 D34 1.17473 0.00000 0.00001 0.00032 0.00033 1.17506 D35 -0.93216 0.00000 0.00000 0.00033 0.00033 -0.93184 D36 -3.01889 0.00000 -0.00001 0.00036 0.00035 -3.01854 D37 -3.01429 0.00000 -0.00001 0.00027 0.00026 -3.01402 D38 1.16201 0.00000 -0.00001 0.00028 0.00026 1.16227 D39 -0.92472 0.00000 -0.00003 0.00031 0.00028 -0.92444 D40 -0.97000 0.00000 -0.00002 0.00021 0.00019 -0.96981 D41 -3.07689 0.00000 -0.00003 0.00022 0.00019 -3.07670 D42 1.11956 0.00000 -0.00004 0.00026 0.00021 1.11978 D43 1.68948 0.00002 0.00073 -0.00023 0.00050 1.68998 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002007 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-8.466417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.201790 -1.741647 -1.452824 2 6 0 0.132087 -1.571801 -1.342790 3 1 0 -0.211171 -0.945705 -2.164928 4 1 0 -0.373661 -2.533115 -1.402394 5 6 0 -0.169014 -0.924334 -0.004707 6 1 0 0.250548 -1.520594 0.811874 7 6 0 0.392266 0.495124 0.152154 8 1 0 0.139425 0.867531 1.144074 9 6 0 1.884618 0.628143 -0.097716 10 1 0 2.149005 1.676680 0.042909 11 1 0 2.100592 0.389144 -1.140055 12 6 0 2.725652 -0.241748 0.830177 13 1 0 2.584960 -1.304105 0.631899 14 1 0 2.474347 -0.061195 1.876210 15 1 0 3.783206 -0.019903 0.698262 16 8 0 -1.581032 -0.948486 0.097259 17 8 0 -1.969848 -0.452590 1.370170 18 1 0 -2.167437 0.468849 1.147785 19 8 0 -0.254506 1.388242 -0.794052 20 8 0 -1.408625 1.817228 -0.372050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088677 0.000000 3 H 1.771179 1.088914 0.000000 4 H 1.763805 1.087869 1.768539 0.000000 5 C 2.155028 1.516687 2.160738 2.140931 0.000000 6 H 2.466290 2.158525 3.066763 2.513527 1.094698 7 C 2.869569 2.564123 2.794458 3.489054 1.534438 8 H 3.831489 3.483516 3.789491 4.279270 2.150723 9 C 2.813979 3.075927 3.338068 4.098239 2.576090 10 H 3.849596 4.067031 4.161956 5.116162 3.484358 11 H 2.333654 2.785932 2.859448 3.838014 2.857508 12 C 3.127930 3.635575 4.253369 4.454265 3.089020 13 H 2.539817 3.160323 3.971025 3.795029 2.851993 14 H 3.940278 4.257942 4.932055 4.997077 3.357114 15 H 3.775617 4.461496 5.001002 5.292309 4.114876 16 O 3.282675 2.323153 2.644620 2.493542 1.415901 17 O 4.437369 3.609836 3.979074 3.816217 2.314267 18 H 4.795951 3.956643 4.099025 4.328144 2.694975 19 O 3.514396 3.035197 2.707118 3.970053 2.445073 20 O 4.543999 3.847290 3.504584 4.588926 3.031128 6 7 8 9 10 6 H 0.000000 7 C 2.125661 0.000000 8 H 2.413679 1.089276 0.000000 9 C 2.848616 1.518961 2.155237 0.000000 10 H 3.797105 2.119939 2.430165 1.090461 0.000000 11 H 3.298453 2.144624 3.048323 1.090979 1.749141 12 C 2.786023 2.539171 2.831537 1.524807 2.152366 13 H 2.351327 2.876680 3.310433 2.180917 3.069535 14 H 2.864950 2.759877 2.617329 2.172407 2.546968 15 H 3.839877 3.473033 3.776695 2.158283 2.445096 16 O 2.047600 2.445594 2.711773 3.812414 4.561538 17 O 2.526357 2.821579 2.498573 4.263751 4.822900 18 H 3.149185 2.746643 2.341062 4.242145 4.616414 19 O 3.360864 1.453024 2.045154 2.374549 2.561360 20 O 3.910957 2.294767 2.365802 3.512069 3.584505 11 12 13 14 15 11 H 0.000000 12 C 2.161143 0.000000 13 H 2.498304 1.089821 0.000000 14 H 3.072515 1.090843 1.762206 0.000000 15 H 2.525454 1.088594 1.757661 1.761357 0.000000 16 O 4.107865 4.425401 4.215186 4.516420 5.477090 17 O 4.855741 4.731148 4.692163 4.490003 5.808296 18 H 4.843205 4.954608 5.098507 4.728393 5.987578 19 O 2.581550 3.765147 4.164689 4.083847 4.529128 20 O 3.865729 4.772524 5.167141 4.864218 5.610323 16 17 18 19 20 16 O 0.000000 17 O 1.420350 0.000000 18 H 1.859116 0.968270 0.000000 19 O 2.830972 3.318873 2.876685 0.000000 20 O 2.810542 2.915883 2.168829 1.301578 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.251159 -1.671281 1.491147 2 6 0 -0.177240 -1.524527 1.389266 3 1 0 0.167530 -0.878035 2.194819 4 1 0 0.309876 -2.492353 1.486689 5 6 0 0.152019 -0.926987 0.034691 6 1 0 -0.268551 -1.542102 -0.767255 7 6 0 -0.380959 0.496464 -0.175605 8 1 0 -0.109242 0.831400 -1.175859 9 6 0 -1.873519 0.664608 0.050742 10 1 0 -2.116737 1.712562 -0.127424 11 1 0 -2.106524 0.463978 1.097495 12 6 0 -2.719169 -0.219982 -0.858880 13 1 0 -2.600572 -1.277612 -0.624221 14 1 0 -2.451879 -0.078517 -1.906965 15 1 0 -3.773962 0.025179 -0.747775 16 8 0 1.564483 -0.980022 -0.048424 17 8 0 1.977839 -0.533388 -1.331798 18 1 0 2.189725 0.391143 -1.137136 19 8 0 0.270684 1.408381 0.749084 20 8 0 1.437582 1.802301 0.328038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563924 1.2622824 1.0526828 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 514.9130260250 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 = 514.8999451984 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000151 -0.000095 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.865452837 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000000167 -0.000005932 0.000000495 2 6 0.000009137 0.000006956 -0.000001060 3 1 -0.000002094 -0.000001139 0.000000086 4 1 -0.000002662 -0.000002043 0.000002194 5 6 -0.000010843 -0.000001886 0.000003070 6 1 0.000013068 0.000005635 0.000005170 7 6 -0.000017989 0.000014770 -0.000014755 8 1 0.000006217 -0.000004092 0.000003489 9 6 0.000004312 -0.000008311 -0.000003436 10 1 -0.000001445 0.000003179 -0.000004495 11 1 0.000001024 -0.000003006 -0.000002102 12 6 -0.000000234 -0.000002003 -0.000003792 13 1 -0.000001781 -0.000003622 -0.000000119 14 1 0.000000991 0.000001353 -0.000000387 15 1 0.000000868 -0.000000997 -0.000002802 16 8 0.000006505 0.000001655 -0.000001866 17 8 -0.000014451 0.000005240 0.000009995 18 1 -0.000003870 0.000001616 0.000007475 19 8 0.000016725 -0.000006402 0.000005295 20 8 -0.000003648 -0.000000967 -0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017989 RMS 0.000006322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041465 RMS 0.000007208 Search for a local minimum. Step number 11 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 3 2 4 5 6 7 8 9 10 11 DE= -1.13D-07 DEPred=-8.47D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.29D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00294 0.00369 0.00380 0.00724 0.00930 Eigenvalues --- 0.01700 0.03311 0.03507 0.03839 0.04459 Eigenvalues --- 0.04775 0.05069 0.05361 0.05532 0.05585 Eigenvalues --- 0.05760 0.05833 0.07728 0.08239 0.08402 Eigenvalues --- 0.12252 0.15627 0.15982 0.15995 0.16000 Eigenvalues --- 0.16017 0.16056 0.16255 0.17467 0.18734 Eigenvalues --- 0.19755 0.21846 0.24617 0.27144 0.28849 Eigenvalues --- 0.29134 0.29814 0.31168 0.33609 0.33866 Eigenvalues --- 0.34051 0.34075 0.34142 0.34242 0.34260 Eigenvalues --- 0.34345 0.34417 0.34572 0.36172 0.38062 Eigenvalues --- 0.40385 0.47265 0.50507 0.58536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85087 0.14306 0.01601 -0.00765 -0.00229 Iteration 1 RMS(Cart)= 0.00020051 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00000 0.00001 -0.00001 0.00000 2.05731 R2 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R3 2.05577 0.00000 0.00001 0.00000 0.00000 2.05578 R4 2.86612 0.00001 0.00000 0.00002 0.00002 2.86614 R5 2.06868 0.00001 0.00001 0.00001 0.00001 2.06869 R6 2.89967 -0.00001 -0.00002 0.00002 0.00000 2.89967 R7 2.67567 0.00001 0.00003 -0.00004 -0.00001 2.67566 R8 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 R9 2.87042 0.00000 -0.00001 0.00003 0.00002 2.87044 R10 2.74582 -0.00001 0.00003 -0.00010 -0.00007 2.74575 R11 2.06067 0.00000 0.00001 0.00000 0.00001 2.06068 R12 2.06165 0.00000 0.00001 0.00000 0.00000 2.06165 R13 2.88147 0.00000 -0.00001 0.00002 0.00001 2.88148 R14 2.05946 0.00000 0.00001 0.00000 0.00001 2.05947 R15 2.06139 0.00000 0.00001 0.00000 0.00000 2.06140 R16 2.05714 0.00000 0.00001 -0.00001 0.00000 2.05715 R17 2.68407 0.00002 0.00002 -0.00001 0.00002 2.68409 R18 1.82976 0.00000 0.00001 -0.00001 0.00000 1.82976 R19 2.45963 0.00000 0.00001 0.00001 0.00002 2.45964 A1 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A2 1.88956 0.00000 0.00001 -0.00004 -0.00003 1.88954 A3 1.92926 0.00000 -0.00001 0.00003 0.00002 1.92928 A4 1.89670 0.00000 0.00001 -0.00003 -0.00002 1.89668 A5 1.93699 0.00000 0.00000 0.00001 0.00001 1.93700 A6 1.91057 0.00000 -0.00001 0.00002 0.00001 1.91058 A7 1.92782 0.00001 -0.00002 0.00004 0.00002 1.92784 A8 1.99597 -0.00002 -0.00001 -0.00007 -0.00008 1.99589 A9 1.82785 0.00000 0.00001 0.00001 0.00002 1.82787 A10 1.86232 0.00000 0.00001 -0.00008 -0.00007 1.86225 A11 1.89569 0.00000 0.00002 0.00005 0.00007 1.89576 A12 1.95326 0.00002 0.00000 0.00006 0.00006 1.95331 A13 1.90123 0.00000 0.00000 -0.00002 -0.00001 1.90121 A14 2.00818 -0.00002 -0.00002 -0.00009 -0.00011 2.00808 A15 1.91688 0.00001 -0.00002 0.00007 0.00005 1.91693 A16 1.92614 0.00001 0.00002 0.00000 0.00002 1.92615 A17 1.85410 0.00000 0.00002 0.00007 0.00009 1.85419 A18 1.85082 0.00000 0.00000 -0.00002 -0.00002 1.85079 A19 1.87675 0.00000 0.00002 -0.00003 -0.00001 1.87673 A20 1.90973 0.00000 0.00000 -0.00001 -0.00001 1.90972 A21 1.97343 0.00000 -0.00004 0.00005 0.00002 1.97345 A22 1.86070 0.00000 0.00001 -0.00003 -0.00001 1.86069 A23 1.91384 0.00001 0.00002 0.00001 0.00003 1.91387 A24 1.92542 0.00000 -0.00001 0.00000 -0.00001 1.92541 A25 1.95433 0.00000 -0.00001 0.00002 0.00001 1.95434 A26 1.94125 0.00000 0.00000 0.00000 0.00000 1.94125 A27 1.92393 0.00000 -0.00001 0.00002 0.00001 1.92393 A28 1.88186 0.00000 0.00000 -0.00001 -0.00001 1.88185 A29 1.87761 0.00000 0.00001 -0.00001 0.00000 1.87761 A30 1.88208 0.00000 0.00001 -0.00001 -0.00001 1.88207 A31 1.90877 0.00004 0.00002 0.00004 0.00007 1.90884 A32 1.75410 0.00001 -0.00003 0.00011 0.00008 1.75418 A33 1.96724 0.00000 -0.00003 0.00004 0.00001 1.96726 D1 -0.95221 0.00001 -0.00005 0.00039 0.00034 -0.95187 D2 1.14871 -0.00001 -0.00007 0.00027 0.00020 1.14891 D3 -2.99013 0.00000 -0.00007 0.00031 0.00024 -2.98989 D4 -3.06196 0.00000 -0.00005 0.00036 0.00031 -3.06165 D5 -0.96104 -0.00001 -0.00006 0.00024 0.00017 -0.96087 D6 1.18331 0.00000 -0.00007 0.00028 0.00021 1.18352 D7 1.12769 0.00001 -0.00005 0.00038 0.00032 1.12802 D8 -3.05458 -0.00001 -0.00007 0.00025 0.00019 -3.05439 D9 -0.91023 0.00000 -0.00007 0.00029 0.00022 -0.91000 D10 -3.12667 0.00001 0.00002 0.00015 0.00017 -3.12650 D11 -0.95373 0.00000 0.00003 0.00007 0.00011 -0.95362 D12 1.13253 0.00000 0.00001 0.00003 0.00004 1.13257 D13 -0.98969 0.00000 -0.00001 0.00009 0.00009 -0.98960 D14 1.18326 0.00000 0.00000 0.00002 0.00002 1.18328 D15 -3.01367 -0.00001 -0.00002 -0.00002 -0.00004 -3.01371 D16 1.08169 0.00001 0.00002 0.00014 0.00016 1.08185 D17 -3.02855 0.00000 0.00004 0.00006 0.00010 -3.02845 D18 -0.94229 0.00000 0.00001 0.00003 0.00004 -0.94226 D19 3.06497 0.00000 -0.00009 -0.00002 -0.00011 3.06486 D20 1.00505 -0.00001 -0.00009 -0.00009 -0.00017 1.00487 D21 -1.04644 -0.00001 -0.00011 -0.00006 -0.00017 -1.04661 D22 3.13894 0.00000 0.00003 0.00001 0.00004 3.13898 D23 1.12452 0.00000 0.00001 0.00006 0.00007 1.12459 D24 -1.02903 0.00000 0.00005 0.00003 0.00008 -1.02895 D25 -0.98442 0.00000 0.00004 -0.00008 -0.00004 -0.98446 D26 -2.99884 0.00000 0.00002 -0.00003 -0.00001 -2.99886 D27 1.13079 0.00000 0.00006 -0.00006 -0.00001 1.13079 D28 1.01647 0.00000 0.00007 -0.00001 0.00006 1.01653 D29 -0.99795 0.00000 0.00005 0.00004 0.00009 -0.99786 D30 3.13169 0.00000 0.00009 0.00001 0.00010 3.13179 D31 1.43521 0.00001 0.00001 -0.00037 -0.00036 1.43485 D32 -0.61832 0.00000 0.00001 -0.00043 -0.00042 -0.61874 D33 -2.66797 -0.00001 -0.00002 -0.00045 -0.00047 -2.66845 D34 1.17506 0.00000 -0.00010 0.00005 -0.00004 1.17501 D35 -0.93184 0.00000 -0.00009 0.00006 -0.00004 -0.93187 D36 -3.01854 0.00000 -0.00009 0.00006 -0.00003 -3.01858 D37 -3.01402 0.00000 -0.00008 0.00005 -0.00003 -3.01405 D38 1.16227 0.00000 -0.00008 0.00006 -0.00003 1.16225 D39 -0.92444 0.00000 -0.00008 0.00006 -0.00002 -0.92446 D40 -0.96981 0.00000 -0.00006 0.00003 -0.00003 -0.96984 D41 -3.07670 0.00000 -0.00006 0.00003 -0.00003 -3.07673 D42 1.11978 0.00000 -0.00006 0.00004 -0.00002 1.11975 D43 1.68998 0.00001 0.00003 0.00006 0.00009 1.69006 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.344828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0947 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5344 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4159 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0893 -DE/DX = 0.0 ! ! R9 R(7,9) 1.519 -DE/DX = 0.0 ! ! R10 R(7,19) 1.453 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.091 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5248 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4203 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9683 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8522 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2639 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5384 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6731 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9814 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4678 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4562 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.3606 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.7282 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.7033 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.6149 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.9133 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9323 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.0605 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.8289 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3596 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.2323 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0439 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.5297 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4193 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0692 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6101 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6549 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3182 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9746 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.2255 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.233 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8224 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.5792 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8351 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3647 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.5026 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.7148 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.5575 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.8161 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.3216 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.4373 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.0637 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.7986 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.612 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.0144 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.1521 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -179.1453 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -54.6444 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 64.8892 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -56.705 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.7958 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -172.6705 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 61.976 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -173.5232 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -53.9895 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 175.6097 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 57.5849 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -59.9568 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 179.8479 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 64.4301 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -58.9592 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -56.4031 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -171.821 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 64.7898 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 58.2396 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -57.1782 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 179.4326 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 82.2313 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -35.4272 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -152.8637 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 67.3257 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -53.3902 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -172.9498 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -172.6908 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 66.5932 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -52.9663 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -55.5659 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -176.2819 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 64.1585 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 96.8284 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.201790 -1.741647 -1.452824 2 6 0 0.132087 -1.571801 -1.342790 3 1 0 -0.211171 -0.945705 -2.164928 4 1 0 -0.373661 -2.533115 -1.402394 5 6 0 -0.169014 -0.924334 -0.004707 6 1 0 0.250548 -1.520594 0.811874 7 6 0 0.392266 0.495124 0.152154 8 1 0 0.139425 0.867531 1.144074 9 6 0 1.884618 0.628143 -0.097716 10 1 0 2.149005 1.676680 0.042909 11 1 0 2.100592 0.389144 -1.140055 12 6 0 2.725652 -0.241748 0.830177 13 1 0 2.584960 -1.304105 0.631899 14 1 0 2.474347 -0.061195 1.876210 15 1 0 3.783206 -0.019903 0.698262 16 8 0 -1.581032 -0.948486 0.097259 17 8 0 -1.969848 -0.452590 1.370170 18 1 0 -2.167437 0.468849 1.147785 19 8 0 -0.254506 1.388242 -0.794052 20 8 0 -1.408625 1.817228 -0.372050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088677 0.000000 3 H 1.771179 1.088914 0.000000 4 H 1.763805 1.087869 1.768539 0.000000 5 C 2.155028 1.516687 2.160738 2.140931 0.000000 6 H 2.466290 2.158525 3.066763 2.513527 1.094698 7 C 2.869569 2.564123 2.794458 3.489054 1.534438 8 H 3.831489 3.483516 3.789491 4.279270 2.150723 9 C 2.813979 3.075927 3.338068 4.098239 2.576090 10 H 3.849596 4.067031 4.161956 5.116162 3.484358 11 H 2.333654 2.785932 2.859448 3.838014 2.857508 12 C 3.127930 3.635575 4.253369 4.454265 3.089020 13 H 2.539817 3.160323 3.971025 3.795029 2.851993 14 H 3.940278 4.257942 4.932055 4.997077 3.357114 15 H 3.775617 4.461496 5.001002 5.292309 4.114876 16 O 3.282675 2.323153 2.644620 2.493542 1.415901 17 O 4.437369 3.609836 3.979074 3.816217 2.314267 18 H 4.795951 3.956643 4.099025 4.328144 2.694975 19 O 3.514396 3.035197 2.707118 3.970053 2.445073 20 O 4.543999 3.847290 3.504584 4.588926 3.031128 6 7 8 9 10 6 H 0.000000 7 C 2.125661 0.000000 8 H 2.413679 1.089276 0.000000 9 C 2.848616 1.518961 2.155237 0.000000 10 H 3.797105 2.119939 2.430165 1.090461 0.000000 11 H 3.298453 2.144624 3.048323 1.090979 1.749141 12 C 2.786023 2.539171 2.831537 1.524807 2.152366 13 H 2.351327 2.876680 3.310433 2.180917 3.069535 14 H 2.864950 2.759877 2.617329 2.172407 2.546968 15 H 3.839877 3.473033 3.776695 2.158283 2.445096 16 O 2.047600 2.445594 2.711773 3.812414 4.561538 17 O 2.526357 2.821579 2.498573 4.263751 4.822900 18 H 3.149185 2.746643 2.341062 4.242145 4.616414 19 O 3.360864 1.453024 2.045154 2.374549 2.561360 20 O 3.910957 2.294767 2.365802 3.512069 3.584505 11 12 13 14 15 11 H 0.000000 12 C 2.161143 0.000000 13 H 2.498304 1.089821 0.000000 14 H 3.072515 1.090843 1.762206 0.000000 15 H 2.525454 1.088594 1.757661 1.761357 0.000000 16 O 4.107865 4.425401 4.215186 4.516420 5.477090 17 O 4.855741 4.731148 4.692163 4.490003 5.808296 18 H 4.843205 4.954608 5.098507 4.728393 5.987578 19 O 2.581550 3.765147 4.164689 4.083847 4.529128 20 O 3.865729 4.772524 5.167141 4.864218 5.610323 16 17 18 19 20 16 O 0.000000 17 O 1.420350 0.000000 18 H 1.859116 0.968270 0.000000 19 O 2.830972 3.318873 2.876685 0.000000 20 O 2.810542 2.915883 2.168829 1.301578 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.251159 -1.671281 1.491147 2 6 0 -0.177240 -1.524527 1.389266 3 1 0 0.167530 -0.878035 2.194819 4 1 0 0.309876 -2.492353 1.486689 5 6 0 0.152019 -0.926987 0.034691 6 1 0 -0.268551 -1.542102 -0.767255 7 6 0 -0.380959 0.496464 -0.175605 8 1 0 -0.109242 0.831400 -1.175859 9 6 0 -1.873519 0.664608 0.050742 10 1 0 -2.116737 1.712562 -0.127424 11 1 0 -2.106524 0.463978 1.097495 12 6 0 -2.719169 -0.219982 -0.858880 13 1 0 -2.600572 -1.277612 -0.624221 14 1 0 -2.451879 -0.078517 -1.906965 15 1 0 -3.773962 0.025179 -0.747775 16 8 0 1.564483 -0.980022 -0.048424 17 8 0 1.977839 -0.533388 -1.331798 18 1 0 2.189725 0.391143 -1.137136 19 8 0 0.270684 1.408381 0.749084 20 8 0 1.437582 1.802301 0.328038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563924 1.2622824 1.0526828 ********************************************************************** 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 -- -19.38282 -19.33373 -19.31643 -19.30534 -10.36251 Alpha occ. eigenvalues -- -10.35828 -10.30959 -10.29717 -10.29142 -1.31831 Alpha occ. eigenvalues -- -1.23949 -1.03029 -0.99696 -0.90245 -0.85612 Alpha occ. eigenvalues -- -0.79665 -0.74246 -0.68471 -0.65302 -0.63479 Alpha occ. eigenvalues -- -0.61302 -0.58458 -0.56830 -0.55198 -0.54242 Alpha occ. eigenvalues -- -0.53367 -0.50676 -0.48684 -0.47873 -0.47020 Alpha occ. eigenvalues -- -0.46072 -0.44818 -0.43536 -0.38957 -0.38678 Alpha occ. eigenvalues -- -0.37464 -0.35354 Alpha virt. eigenvalues -- 0.02588 0.03445 0.03719 0.04188 0.05488 Alpha virt. eigenvalues -- 0.05677 0.05849 0.05928 0.06649 0.08186 Alpha virt. eigenvalues -- 0.08574 0.09756 0.10296 0.10982 0.11227 Alpha virt. eigenvalues -- 0.11459 0.11744 0.12028 0.12445 0.12770 Alpha virt. eigenvalues -- 0.12935 0.14026 0.14284 0.14931 0.15235 Alpha virt. eigenvalues -- 0.15426 0.15972 0.16252 0.16509 0.17879 Alpha virt. eigenvalues -- 0.18333 0.18482 0.19576 0.19886 0.20948 Alpha virt. eigenvalues -- 0.21303 0.21646 0.21823 0.22767 0.23252 Alpha virt. eigenvalues -- 0.23635 0.24513 0.24591 0.25003 0.25447 Alpha virt. eigenvalues -- 0.25926 0.26127 0.27244 0.27666 0.28049 Alpha virt. eigenvalues -- 0.28442 0.29054 0.29465 0.29865 0.30207 Alpha virt. eigenvalues -- 0.30573 0.31588 0.32128 0.32318 0.33100 Alpha virt. eigenvalues -- 0.33210 0.33702 0.34619 0.34797 0.35488 Alpha virt. eigenvalues -- 0.36436 0.36752 0.36820 0.37285 0.37811 Alpha virt. eigenvalues -- 0.38451 0.38677 0.38887 0.39884 0.40226 Alpha virt. eigenvalues -- 0.40314 0.41112 0.41572 0.41936 0.42086 Alpha virt. eigenvalues -- 0.42433 0.43405 0.44270 0.44651 0.45123 Alpha virt. eigenvalues -- 0.45768 0.46135 0.47159 0.47400 0.47716 Alpha virt. eigenvalues -- 0.48232 0.49146 0.49442 0.50040 0.50398 Alpha virt. eigenvalues -- 0.51039 0.51714 0.52194 0.52972 0.53460 Alpha virt. eigenvalues -- 0.53767 0.53892 0.54836 0.55106 0.55725 Alpha virt. eigenvalues -- 0.56131 0.56943 0.57234 0.58469 0.59279 Alpha virt. eigenvalues -- 0.59512 0.60061 0.60689 0.61205 0.62044 Alpha virt. eigenvalues -- 0.62596 0.63013 0.63181 0.64921 0.65486 Alpha virt. eigenvalues -- 0.66438 0.66838 0.67027 0.68352 0.68423 Alpha virt. eigenvalues -- 0.69357 0.70784 0.71116 0.72207 0.72598 Alpha virt. eigenvalues -- 0.73832 0.74409 0.75726 0.75947 0.76758 Alpha virt. eigenvalues -- 0.77184 0.77989 0.78935 0.79360 0.80190 Alpha virt. eigenvalues -- 0.81051 0.81360 0.82134 0.82585 0.83046 Alpha virt. eigenvalues -- 0.83873 0.84765 0.85199 0.85707 0.85967 Alpha virt. eigenvalues -- 0.86207 0.87048 0.87686 0.88545 0.89239 Alpha virt. eigenvalues -- 0.89503 0.90587 0.90760 0.91669 0.92235 Alpha virt. eigenvalues -- 0.92991 0.94024 0.94301 0.94658 0.95381 Alpha virt. eigenvalues -- 0.95930 0.96751 0.97393 0.98410 0.98865 Alpha virt. eigenvalues -- 0.99295 0.99946 1.00636 1.01524 1.02036 Alpha virt. eigenvalues -- 1.02497 1.03113 1.04384 1.04704 1.05011 Alpha virt. eigenvalues -- 1.05539 1.06563 1.08205 1.08910 1.09298 Alpha virt. eigenvalues -- 1.09869 1.10559 1.11126 1.11442 1.12018 Alpha virt. eigenvalues -- 1.12448 1.12985 1.14114 1.15066 1.15517 Alpha virt. eigenvalues -- 1.16125 1.16918 1.17799 1.18485 1.19321 Alpha virt. eigenvalues -- 1.19450 1.20651 1.20988 1.21576 1.22213 Alpha virt. eigenvalues -- 1.22951 1.24213 1.25059 1.25327 1.26087 Alpha virt. eigenvalues -- 1.27288 1.27836 1.29350 1.29932 1.30675 Alpha virt. eigenvalues -- 1.32591 1.33286 1.33978 1.34380 1.35266 Alpha virt. eigenvalues -- 1.36152 1.36992 1.38186 1.39395 1.39753 Alpha virt. eigenvalues -- 1.40085 1.40739 1.42866 1.43895 1.44223 Alpha virt. eigenvalues -- 1.44446 1.45841 1.46365 1.46840 1.47643 Alpha virt. eigenvalues -- 1.48394 1.48675 1.49136 1.51105 1.51243 Alpha virt. eigenvalues -- 1.52566 1.53057 1.54055 1.54733 1.54946 Alpha virt. eigenvalues -- 1.55628 1.56424 1.56759 1.58133 1.58466 Alpha virt. eigenvalues -- 1.59428 1.59959 1.60902 1.61546 1.62420 Alpha virt. eigenvalues -- 1.63248 1.63780 1.64005 1.64920 1.66206 Alpha virt. eigenvalues -- 1.66886 1.68752 1.69335 1.69543 1.70608 Alpha virt. eigenvalues -- 1.70873 1.71182 1.71897 1.72082 1.72977 Alpha virt. eigenvalues -- 1.74140 1.75345 1.75947 1.76683 1.77770 Alpha virt. eigenvalues -- 1.79177 1.79455 1.80283 1.81511 1.82309 Alpha virt. eigenvalues -- 1.83089 1.83861 1.84376 1.86007 1.86997 Alpha virt. eigenvalues -- 1.87834 1.88528 1.88932 1.90058 1.90499 Alpha virt. eigenvalues -- 1.91179 1.92633 1.94285 1.95049 1.95254 Alpha virt. eigenvalues -- 1.96713 1.98191 1.98959 2.01089 2.01512 Alpha virt. eigenvalues -- 2.02742 2.03734 2.04444 2.04586 2.05936 Alpha virt. eigenvalues -- 2.07692 2.08669 2.09482 2.10174 2.10973 Alpha virt. eigenvalues -- 2.12235 2.12470 2.14457 2.15400 2.15735 Alpha virt. eigenvalues -- 2.16455 2.17424 2.19273 2.20418 2.20859 Alpha virt. eigenvalues -- 2.21285 2.22963 2.23858 2.24670 2.25366 Alpha virt. eigenvalues -- 2.26762 2.28448 2.30181 2.30593 2.31255 Alpha virt. eigenvalues -- 2.32782 2.32942 2.33750 2.34601 2.36493 Alpha virt. eigenvalues -- 2.37989 2.38410 2.40255 2.41614 2.43106 Alpha virt. eigenvalues -- 2.45546 2.46154 2.47280 2.50059 2.51369 Alpha virt. eigenvalues -- 2.53558 2.54788 2.55460 2.57082 2.58585 Alpha virt. eigenvalues -- 2.59502 2.63040 2.63827 2.64391 2.65879 Alpha virt. eigenvalues -- 2.67561 2.69131 2.71079 2.73053 2.74901 Alpha virt. eigenvalues -- 2.75719 2.79020 2.81566 2.81796 2.83879 Alpha virt. eigenvalues -- 2.84780 2.87975 2.89426 2.91038 2.93117 Alpha virt. eigenvalues -- 2.94654 2.96537 2.97620 3.01486 3.01616 Alpha virt. eigenvalues -- 3.03078 3.05241 3.06021 3.10635 3.11340 Alpha virt. eigenvalues -- 3.15421 3.16040 3.18466 3.20439 3.21362 Alpha virt. eigenvalues -- 3.21721 3.23346 3.25883 3.26209 3.28952 Alpha virt. eigenvalues -- 3.30927 3.32039 3.32495 3.36187 3.37164 Alpha virt. eigenvalues -- 3.38732 3.40421 3.40638 3.43019 3.43405 Alpha virt. eigenvalues -- 3.44587 3.46283 3.47102 3.48151 3.48714 Alpha virt. eigenvalues -- 3.49552 3.51284 3.52105 3.54363 3.54787 Alpha virt. eigenvalues -- 3.55309 3.58833 3.59734 3.60611 3.61412 Alpha virt. eigenvalues -- 3.65001 3.65639 3.67342 3.67860 3.68782 Alpha virt. eigenvalues -- 3.69379 3.70193 3.71721 3.72863 3.74384 Alpha virt. eigenvalues -- 3.74800 3.76898 3.77590 3.80483 3.81286 Alpha virt. eigenvalues -- 3.82109 3.83929 3.85513 3.86397 3.87441 Alpha virt. eigenvalues -- 3.87909 3.90758 3.91310 3.93117 3.94473 Alpha virt. eigenvalues -- 3.95282 3.96572 3.98513 4.00313 4.00604 Alpha virt. eigenvalues -- 4.01998 4.04436 4.04530 4.06094 4.06303 Alpha virt. eigenvalues -- 4.07565 4.08813 4.10142 4.11402 4.12232 Alpha virt. eigenvalues -- 4.14298 4.15852 4.16324 4.17668 4.18797 Alpha virt. eigenvalues -- 4.21483 4.21932 4.24112 4.26089 4.27015 Alpha virt. eigenvalues -- 4.29026 4.31010 4.31874 4.34111 4.36926 Alpha virt. eigenvalues -- 4.37883 4.39406 4.39776 4.41027 4.41662 Alpha virt. eigenvalues -- 4.44088 4.47177 4.47812 4.48586 4.50318 Alpha virt. eigenvalues -- 4.51121 4.53857 4.56649 4.56886 4.58838 Alpha virt. eigenvalues -- 4.60424 4.62927 4.63215 4.64363 4.65307 Alpha virt. eigenvalues -- 4.68548 4.68738 4.69654 4.70753 4.72829 Alpha virt. eigenvalues -- 4.74270 4.75770 4.79588 4.80157 4.81213 Alpha virt. eigenvalues -- 4.82375 4.85743 4.85867 4.88963 4.89513 Alpha virt. eigenvalues -- 4.91118 4.93759 4.96836 4.97665 4.98491 Alpha virt. eigenvalues -- 5.00272 5.01414 5.02590 5.02749 5.05118 Alpha virt. eigenvalues -- 5.06196 5.06285 5.10976 5.11512 5.12344 Alpha virt. eigenvalues -- 5.15076 5.15896 5.17119 5.18908 5.21301 Alpha virt. eigenvalues -- 5.22238 5.23390 5.23975 5.26448 5.26845 Alpha virt. eigenvalues -- 5.30508 5.31096 5.33519 5.34754 5.36526 Alpha virt. eigenvalues -- 5.38920 5.43204 5.43539 5.45925 5.47060 Alpha virt. eigenvalues -- 5.50343 5.52659 5.53625 5.56030 5.61473 Alpha virt. eigenvalues -- 5.63850 5.64977 5.66651 5.67680 5.71686 Alpha virt. eigenvalues -- 5.73254 5.79095 5.81899 5.85923 5.89354 Alpha virt. eigenvalues -- 5.91977 5.92401 5.95669 5.96919 5.99489 Alpha virt. eigenvalues -- 5.99818 6.01437 6.03584 6.10058 6.12624 Alpha virt. eigenvalues -- 6.17990 6.23162 6.27114 6.27893 6.30099 Alpha virt. eigenvalues -- 6.34782 6.38197 6.39780 6.44437 6.45638 Alpha virt. eigenvalues -- 6.49841 6.51159 6.53281 6.54354 6.56354 Alpha virt. eigenvalues -- 6.58018 6.58723 6.63751 6.64557 6.65932 Alpha virt. eigenvalues -- 6.67684 6.70942 6.73605 6.74045 6.79628 Alpha virt. eigenvalues -- 6.81694 6.82050 6.86978 6.93708 6.95887 Alpha virt. eigenvalues -- 6.96499 7.00043 7.01633 7.03584 7.04654 Alpha virt. eigenvalues -- 7.06135 7.10657 7.12315 7.16032 7.18512 Alpha virt. eigenvalues -- 7.24358 7.26303 7.29496 7.34184 7.42339 Alpha virt. eigenvalues -- 7.44326 7.44718 7.51451 7.65075 7.77404 Alpha virt. eigenvalues -- 7.81692 7.87061 7.95157 8.27684 8.37579 Alpha virt. eigenvalues -- 8.41909 13.72077 15.20403 15.51579 15.66352 Alpha virt. eigenvalues -- 17.29324 17.71358 17.80861 18.32645 19.07556 Beta occ. eigenvalues -- -19.37380 -19.31706 -19.31623 -19.30537 -10.36282 Beta occ. eigenvalues -- -10.35798 -10.30953 -10.29717 -10.29142 -1.29028 Beta occ. eigenvalues -- -1.23889 -1.02661 -0.97465 -0.89038 -0.85520 Beta occ. eigenvalues -- -0.78992 -0.74115 -0.67985 -0.64903 -0.61975 Beta occ. eigenvalues -- -0.59638 -0.57880 -0.55475 -0.54060 -0.53839 Beta occ. eigenvalues -- -0.51043 -0.50087 -0.48270 -0.47416 -0.46784 Beta occ. eigenvalues -- -0.45822 -0.44367 -0.43028 -0.38632 -0.36489 Beta occ. eigenvalues -- -0.35761 Beta virt. eigenvalues -- -0.04207 0.02601 0.03470 0.03728 0.04222 Beta virt. eigenvalues -- 0.05510 0.05688 0.05875 0.05959 0.06655 Beta virt. eigenvalues -- 0.08251 0.08582 0.09782 0.10339 0.11001 Beta virt. eigenvalues -- 0.11308 0.11530 0.11813 0.12039 0.12467 Beta virt. eigenvalues -- 0.12847 0.13002 0.14069 0.14327 0.14991 Beta virt. eigenvalues -- 0.15292 0.15515 0.16099 0.16357 0.16651 Beta virt. eigenvalues -- 0.17985 0.18343 0.18601 0.19655 0.20048 Beta virt. eigenvalues -- 0.20966 0.21315 0.21710 0.22140 0.23187 Beta virt. eigenvalues -- 0.23434 0.23676 0.24578 0.24637 0.25075 Beta virt. eigenvalues -- 0.25481 0.26145 0.26269 0.27281 0.27786 Beta virt. eigenvalues -- 0.28190 0.28481 0.29170 0.29627 0.29945 Beta virt. eigenvalues -- 0.30283 0.30602 0.31732 0.32158 0.32353 Beta virt. eigenvalues -- 0.33130 0.33270 0.33727 0.34639 0.34850 Beta virt. eigenvalues -- 0.35552 0.36486 0.36807 0.36897 0.37374 Beta virt. eigenvalues -- 0.37906 0.38454 0.38701 0.38930 0.39920 Beta virt. eigenvalues -- 0.40253 0.40337 0.41116 0.41620 0.41972 Beta virt. eigenvalues -- 0.42156 0.42436 0.43419 0.44296 0.44688 Beta virt. eigenvalues -- 0.45133 0.45794 0.46152 0.47174 0.47451 Beta virt. eigenvalues -- 0.47846 0.48270 0.49170 0.49487 0.50071 Beta virt. eigenvalues -- 0.50437 0.51060 0.51741 0.52282 0.53029 Beta virt. eigenvalues -- 0.53491 0.53818 0.53895 0.54845 0.55127 Beta virt. eigenvalues -- 0.55762 0.56172 0.56958 0.57339 0.58486 Beta virt. eigenvalues -- 0.59298 0.59571 0.60096 0.60719 0.61253 Beta virt. eigenvalues -- 0.62135 0.62656 0.63042 0.63210 0.64987 Beta virt. eigenvalues -- 0.65581 0.66564 0.66899 0.67063 0.68424 Beta virt. eigenvalues -- 0.68569 0.69407 0.70869 0.71146 0.72251 Beta virt. eigenvalues -- 0.72723 0.73904 0.74591 0.75779 0.75996 Beta virt. eigenvalues -- 0.76822 0.77270 0.78013 0.79047 0.79394 Beta virt. eigenvalues -- 0.80279 0.81344 0.81427 0.82191 0.82739 Beta virt. eigenvalues -- 0.83149 0.83892 0.84900 0.85222 0.85769 Beta virt. eigenvalues -- 0.86023 0.86271 0.87092 0.87852 0.88595 Beta virt. eigenvalues -- 0.89291 0.89554 0.90778 0.90799 0.91712 Beta virt. eigenvalues -- 0.92283 0.93037 0.94076 0.94398 0.94662 Beta virt. eigenvalues -- 0.95463 0.96002 0.96804 0.97459 0.98558 Beta virt. eigenvalues -- 0.98913 0.99327 1.00015 1.00783 1.01587 Beta virt. eigenvalues -- 1.02158 1.02540 1.03156 1.04485 1.04766 Beta virt. eigenvalues -- 1.05114 1.05588 1.06673 1.08240 1.09026 Beta virt. eigenvalues -- 1.09343 1.09893 1.10568 1.11195 1.11477 Beta virt. eigenvalues -- 1.12045 1.12492 1.13062 1.14217 1.15077 Beta virt. eigenvalues -- 1.15592 1.16155 1.17049 1.17850 1.18563 Beta virt. eigenvalues -- 1.19341 1.19482 1.20709 1.21066 1.21615 Beta virt. eigenvalues -- 1.22253 1.23042 1.24233 1.25114 1.25383 Beta virt. eigenvalues -- 1.26197 1.27403 1.27866 1.29467 1.29980 Beta virt. eigenvalues -- 1.30730 1.32622 1.33397 1.34070 1.34421 Beta virt. eigenvalues -- 1.35311 1.36250 1.37036 1.38235 1.39513 Beta virt. eigenvalues -- 1.39811 1.40210 1.41007 1.42952 1.43938 Beta virt. eigenvalues -- 1.44314 1.44830 1.45895 1.46543 1.46924 Beta virt. eigenvalues -- 1.47671 1.48438 1.48736 1.49176 1.51137 Beta virt. eigenvalues -- 1.51342 1.52639 1.53311 1.54089 1.54757 Beta virt. eigenvalues -- 1.55008 1.55671 1.56517 1.56791 1.58237 Beta virt. eigenvalues -- 1.58505 1.59487 1.60018 1.60979 1.61627 Beta virt. eigenvalues -- 1.62473 1.63282 1.63925 1.64064 1.65012 Beta virt. eigenvalues -- 1.66320 1.66945 1.68819 1.69380 1.69591 Beta virt. eigenvalues -- 1.70716 1.70934 1.71228 1.72002 1.72121 Beta virt. eigenvalues -- 1.73079 1.74213 1.75447 1.76008 1.76773 Beta virt. eigenvalues -- 1.77890 1.79249 1.79566 1.80411 1.81629 Beta virt. eigenvalues -- 1.82365 1.83163 1.83936 1.84456 1.86047 Beta virt. eigenvalues -- 1.87097 1.87986 1.88562 1.88959 1.90129 Beta virt. eigenvalues -- 1.90551 1.91259 1.92770 1.94427 1.95189 Beta virt. eigenvalues -- 1.95337 1.96800 1.98263 1.99056 2.01301 Beta virt. eigenvalues -- 2.01639 2.02878 2.03897 2.04783 2.05028 Beta virt. eigenvalues -- 2.06296 2.07842 2.08840 2.09963 2.10441 Beta virt. eigenvalues -- 2.11189 2.12355 2.12916 2.14513 2.15611 Beta virt. eigenvalues -- 2.16041 2.16606 2.17998 2.19623 2.20512 Beta virt. eigenvalues -- 2.21210 2.21730 2.23392 2.24139 2.25025 Beta virt. eigenvalues -- 2.25485 2.27015 2.28657 2.30348 2.30755 Beta virt. eigenvalues -- 2.31406 2.32993 2.33381 2.33997 2.34913 Beta virt. eigenvalues -- 2.36826 2.38274 2.38664 2.40564 2.41860 Beta virt. eigenvalues -- 2.43291 2.45704 2.46811 2.47474 2.50270 Beta virt. eigenvalues -- 2.51742 2.53818 2.54896 2.55736 2.57348 Beta virt. eigenvalues -- 2.58838 2.59717 2.63191 2.64010 2.64674 Beta virt. eigenvalues -- 2.66245 2.67827 2.69450 2.71360 2.73231 Beta virt. eigenvalues -- 2.75079 2.75859 2.79256 2.81731 2.82048 Beta virt. eigenvalues -- 2.84174 2.85064 2.88322 2.89666 2.91310 Beta virt. eigenvalues -- 2.93294 2.94832 2.96612 2.98010 3.01765 Beta virt. eigenvalues -- 3.01824 3.03619 3.05488 3.06054 3.10841 Beta virt. eigenvalues -- 3.11440 3.15909 3.16113 3.18517 3.20503 Beta virt. eigenvalues -- 3.21779 3.22166 3.23493 3.26002 3.26376 Beta virt. eigenvalues -- 3.29036 3.31089 3.32131 3.32781 3.36240 Beta virt. eigenvalues -- 3.37778 3.39089 3.40468 3.41174 3.43119 Beta virt. eigenvalues -- 3.43512 3.44752 3.46374 3.47215 3.48231 Beta virt. eigenvalues -- 3.48858 3.49591 3.51391 3.52174 3.54429 Beta virt. eigenvalues -- 3.54835 3.55385 3.58900 3.59788 3.60651 Beta virt. eigenvalues -- 3.61490 3.65119 3.65684 3.67412 3.67899 Beta virt. eigenvalues -- 3.68833 3.69538 3.70273 3.71762 3.72907 Beta virt. eigenvalues -- 3.74449 3.74817 3.76937 3.77636 3.80542 Beta virt. eigenvalues -- 3.81339 3.82161 3.83985 3.85568 3.86453 Beta virt. eigenvalues -- 3.87505 3.87983 3.90773 3.91386 3.93200 Beta virt. eigenvalues -- 3.94520 3.95336 3.96675 3.98579 4.00374 Beta virt. eigenvalues -- 4.00665 4.02051 4.04503 4.04697 4.06224 Beta virt. eigenvalues -- 4.06380 4.07676 4.08899 4.10213 4.11621 Beta virt. eigenvalues -- 4.12325 4.14411 4.15953 4.16379 4.17867 Beta virt. eigenvalues -- 4.18909 4.21567 4.22038 4.24176 4.26226 Beta virt. eigenvalues -- 4.27084 4.29279 4.31123 4.31979 4.34180 Beta virt. eigenvalues -- 4.36983 4.38049 4.39716 4.39946 4.41339 Beta virt. eigenvalues -- 4.42734 4.44223 4.47256 4.48042 4.49204 Beta virt. eigenvalues -- 4.50462 4.51832 4.53922 4.56767 4.56942 Beta virt. eigenvalues -- 4.59240 4.60699 4.62982 4.63440 4.64448 Beta virt. eigenvalues -- 4.65723 4.68690 4.69051 4.70128 4.70816 Beta virt. eigenvalues -- 4.72968 4.74458 4.76084 4.79865 4.80552 Beta virt. eigenvalues -- 4.81472 4.82872 4.85833 4.85971 4.89084 Beta virt. eigenvalues -- 4.89864 4.91202 4.94086 4.97010 4.97728 Beta virt. eigenvalues -- 4.98745 5.00331 5.01544 5.02744 5.02824 Beta virt. eigenvalues -- 5.05226 5.06226 5.06368 5.11013 5.11585 Beta virt. eigenvalues -- 5.12581 5.15308 5.15980 5.17175 5.19001 Beta virt. eigenvalues -- 5.21340 5.22338 5.23477 5.24048 5.26547 Beta virt. eigenvalues -- 5.26967 5.30539 5.31156 5.33553 5.34808 Beta virt. eigenvalues -- 5.36631 5.38949 5.43301 5.43577 5.46044 Beta virt. eigenvalues -- 5.47093 5.50371 5.52693 5.53674 5.56113 Beta virt. eigenvalues -- 5.61559 5.63911 5.65039 5.66760 5.67851 Beta virt. eigenvalues -- 5.71772 5.73369 5.79237 5.82637 5.86022 Beta virt. eigenvalues -- 5.89881 5.92541 5.93387 5.96032 5.97330 Beta virt. eigenvalues -- 5.99746 6.00088 6.02063 6.03756 6.10344 Beta virt. eigenvalues -- 6.12979 6.18197 6.24906 6.28450 6.29643 Beta virt. eigenvalues -- 6.30921 6.35408 6.40451 6.42037 6.46369 Beta virt. eigenvalues -- 6.46675 6.50190 6.51680 6.54135 6.55500 Beta virt. eigenvalues -- 6.56728 6.58108 6.58898 6.63828 6.65915 Beta virt. eigenvalues -- 6.67152 6.68567 6.71682 6.74401 6.75305 Beta virt. eigenvalues -- 6.81326 6.82604 6.85516 6.90892 6.94640 Beta virt. eigenvalues -- 6.96331 6.97713 7.01360 7.02190 7.04097 Beta virt. eigenvalues -- 7.06821 7.08195 7.10888 7.12900 7.17608 Beta virt. eigenvalues -- 7.20714 7.25818 7.27401 7.31423 7.35073 Beta virt. eigenvalues -- 7.43600 7.44715 7.45779 7.53575 7.65118 Beta virt. eigenvalues -- 7.77502 7.81784 7.87972 7.96356 8.27706 Beta virt. eigenvalues -- 8.38453 8.42054 13.74850 15.20515 15.52695 Beta virt. eigenvalues -- 15.66598 17.29359 17.71348 17.80885 18.32651 Beta virt. eigenvalues -- 19.07563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.411128 0.321128 -0.001296 -0.031398 0.022882 -0.012944 2 C 0.321128 6.115111 0.378492 0.493539 -0.287799 -0.098383 3 H -0.001296 0.378492 0.375672 0.003060 0.009545 0.001549 4 H -0.031398 0.493539 0.003060 0.463650 -0.060779 -0.032877 5 C 0.022882 -0.287799 0.009545 -0.060779 5.804579 0.343698 6 H -0.012944 -0.098383 0.001549 -0.032877 0.343698 0.581448 7 C -0.020687 0.035080 -0.051488 -0.010795 -0.080469 -0.034370 8 H 0.008765 0.034200 0.003497 -0.003432 -0.121788 -0.028337 9 C -0.024408 -0.071641 -0.004796 0.005598 0.048203 0.005226 10 H 0.000535 0.005421 -0.000459 0.001099 0.004855 0.000028 11 H -0.009457 -0.016652 -0.006839 -0.002315 -0.068200 0.004975 12 C 0.012454 0.010146 0.000110 -0.005042 -0.017145 0.011595 13 H 0.006916 0.004843 -0.000188 -0.002973 -0.001789 -0.007621 14 H 0.002120 0.001026 0.000196 -0.000048 -0.005535 -0.004073 15 H -0.001578 -0.001284 -0.000042 -0.000114 0.011080 0.000757 16 O -0.003579 0.048548 0.006335 0.019869 -0.213528 -0.035972 17 O 0.001832 -0.015858 -0.004057 -0.004278 -0.055653 0.001856 18 H 0.000044 0.001049 -0.000238 -0.000497 0.009654 0.013347 19 O 0.000041 0.022911 0.016556 0.005288 0.114800 0.007061 20 O 0.001330 -0.011033 0.002034 -0.000595 0.017267 0.000860 7 8 9 10 11 12 1 H -0.020687 0.008765 -0.024408 0.000535 -0.009457 0.012454 2 C 0.035080 0.034200 -0.071641 0.005421 -0.016652 0.010146 3 H -0.051488 0.003497 -0.004796 -0.000459 -0.006839 0.000110 4 H -0.010795 -0.003432 0.005598 0.001099 -0.002315 -0.005042 5 C -0.080469 -0.121788 0.048203 0.004855 -0.068200 -0.017145 6 H -0.034370 -0.028337 0.005226 0.000028 0.004975 0.011595 7 C 5.828936 0.395637 -0.191933 -0.185592 -0.004472 0.031181 8 H 0.395637 0.708610 -0.264832 -0.070483 -0.002550 0.044199 9 C -0.191933 -0.264832 6.070195 0.518247 0.483041 -0.088118 10 H -0.185592 -0.070483 0.518247 0.713998 -0.106304 -0.108942 11 H -0.004472 -0.002550 0.483041 -0.106304 0.624345 -0.040475 12 C 0.031181 0.044199 -0.088118 -0.108942 -0.040475 5.871421 13 H -0.035698 0.000644 0.014583 0.005361 -0.008002 0.311400 14 H -0.013308 0.011320 0.028896 -0.014204 0.009753 0.375304 15 H -0.000830 0.000472 -0.068196 -0.016297 -0.015487 0.499626 16 O 0.028569 0.027827 -0.010321 0.001820 0.006654 0.000123 17 O 0.008731 -0.052672 0.013926 0.001812 -0.001274 -0.001151 18 H 0.015389 -0.009590 0.003382 0.000565 -0.000421 -0.000881 19 O -0.197716 -0.093655 -0.002878 0.014105 0.035227 0.004220 20 O -0.087965 0.028300 -0.010648 -0.009364 -0.003909 -0.000456 13 14 15 16 17 18 1 H 0.006916 0.002120 -0.001578 -0.003579 0.001832 0.000044 2 C 0.004843 0.001026 -0.001284 0.048548 -0.015858 0.001049 3 H -0.000188 0.000196 -0.000042 0.006335 -0.004057 -0.000238 4 H -0.002973 -0.000048 -0.000114 0.019869 -0.004278 -0.000497 5 C -0.001789 -0.005535 0.011080 -0.213528 -0.055653 0.009654 6 H -0.007621 -0.004073 0.000757 -0.035972 0.001856 0.013347 7 C -0.035698 -0.013308 -0.000830 0.028569 0.008731 0.015389 8 H 0.000644 0.011320 0.000472 0.027827 -0.052672 -0.009590 9 C 0.014583 0.028896 -0.068196 -0.010321 0.013926 0.003382 10 H 0.005361 -0.014204 -0.016297 0.001820 0.001812 0.000565 11 H -0.008002 0.009753 -0.015487 0.006654 -0.001274 -0.000421 12 C 0.311400 0.375304 0.499626 0.000123 -0.001151 -0.000881 13 H 0.396255 0.002719 -0.016360 0.001043 -0.000321 -0.000271 14 H 0.002719 0.358690 -0.007822 0.001162 -0.000537 -0.000294 15 H -0.016360 -0.007822 0.426675 -0.000735 -0.000061 -0.000070 16 O 0.001043 0.001162 -0.000735 8.825192 -0.208273 0.017280 17 O -0.000321 -0.000537 -0.000061 -0.208273 8.569549 0.167520 18 H -0.000271 -0.000294 -0.000070 0.017280 0.167520 0.538305 19 O 0.002616 0.002273 -0.000462 -0.025724 0.004790 -0.010237 20 O 0.000198 -0.001328 0.000346 -0.009656 -0.003029 -0.004432 19 20 1 H 0.000041 0.001330 2 C 0.022911 -0.011033 3 H 0.016556 0.002034 4 H 0.005288 -0.000595 5 C 0.114800 0.017267 6 H 0.007061 0.000860 7 C -0.197716 -0.087965 8 H -0.093655 0.028300 9 C -0.002878 -0.010648 10 H 0.014105 -0.009364 11 H 0.035227 -0.003909 12 C 0.004220 -0.000456 13 H 0.002616 0.000198 14 H 0.002273 -0.001328 15 H -0.000462 0.000346 16 O -0.025724 -0.009656 17 O 0.004790 -0.003029 18 H -0.010237 -0.004432 19 O 8.681850 -0.286880 20 O -0.286880 8.766170 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000271 -0.002214 -0.000467 -0.000400 -0.001599 0.000919 2 C -0.002214 0.004133 -0.000129 0.001164 -0.008981 -0.001124 3 H -0.000467 -0.000129 -0.000147 0.000640 -0.003727 -0.000335 4 H -0.000400 0.001164 0.000640 0.003356 -0.004475 -0.001724 5 C -0.001599 -0.008981 -0.003727 -0.004475 0.017604 0.006507 6 H 0.000919 -0.001124 -0.000335 -0.001724 0.006507 0.004001 7 C 0.002966 0.001414 0.003132 0.001005 0.018856 -0.003488 8 H 0.000033 0.006299 0.001431 0.000671 -0.019930 -0.005783 9 C 0.001365 -0.001685 -0.000822 0.000437 0.016453 0.003155 10 H 0.000280 -0.002076 -0.000974 0.000013 0.001327 0.002236 11 H -0.000151 0.003832 0.001473 0.000193 0.004630 -0.001404 12 C -0.000598 -0.000808 -0.000229 -0.000206 -0.002465 0.000123 13 H -0.000136 -0.000809 -0.000214 -0.000155 -0.000529 0.000493 14 H 0.000010 -0.000026 0.000010 0.000023 -0.000143 0.000068 15 H -0.000074 0.000065 0.000034 -0.000023 -0.000137 -0.000185 16 O 0.000164 -0.001359 0.000461 -0.000872 0.003320 0.000210 17 O 0.000015 0.000127 -0.000007 0.000094 -0.002393 -0.000516 18 H -0.000059 -0.000445 -0.000156 -0.000067 0.002269 0.000503 19 O -0.000781 0.007453 0.002523 0.001197 -0.023585 -0.001870 20 O -0.000141 -0.005167 -0.001759 -0.000802 0.004582 0.001069 7 8 9 10 11 12 1 H 0.002966 0.000033 0.001365 0.000280 -0.000151 -0.000598 2 C 0.001414 0.006299 -0.001685 -0.002076 0.003832 -0.000808 3 H 0.003132 0.001431 -0.000822 -0.000974 0.001473 -0.000229 4 H 0.001005 0.000671 0.000437 0.000013 0.000193 -0.000206 5 C 0.018856 -0.019930 0.016453 0.001327 0.004630 -0.002465 6 H -0.003488 -0.005783 0.003155 0.002236 -0.001404 0.000123 7 C 0.079463 0.033694 -0.074565 -0.102708 0.036767 0.000936 8 H 0.033694 0.099722 -0.058997 -0.039233 0.007923 0.000546 9 C -0.074565 -0.058997 0.072305 0.059850 -0.037244 0.002404 10 H -0.102708 -0.039233 0.059850 0.095555 -0.028271 -0.001514 11 H 0.036767 0.007923 -0.037244 -0.028271 0.005690 0.007631 12 C 0.000936 0.000546 0.002404 -0.001514 0.007631 -0.004094 13 H -0.003042 -0.001886 0.004711 0.003540 -0.000934 -0.001383 14 H -0.000198 0.000341 -0.000076 0.000385 -0.000294 0.000184 15 H 0.004980 0.001248 -0.001731 -0.006950 0.003486 -0.000532 16 O -0.005107 -0.002761 0.000975 0.000730 -0.000732 0.000275 17 O 0.002225 0.001936 -0.000309 -0.000253 0.000172 -0.000165 18 H -0.000042 -0.003311 0.000748 0.000097 0.000116 0.000002 19 O -0.031010 -0.023631 0.024987 0.029434 -0.005103 0.000213 20 O 0.009250 0.013042 -0.009484 -0.005340 0.000397 0.000025 13 14 15 16 17 18 1 H -0.000136 0.000010 -0.000074 0.000164 0.000015 -0.000059 2 C -0.000809 -0.000026 0.000065 -0.001359 0.000127 -0.000445 3 H -0.000214 0.000010 0.000034 0.000461 -0.000007 -0.000156 4 H -0.000155 0.000023 -0.000023 -0.000872 0.000094 -0.000067 5 C -0.000529 -0.000143 -0.000137 0.003320 -0.002393 0.002269 6 H 0.000493 0.000068 -0.000185 0.000210 -0.000516 0.000503 7 C -0.003042 -0.000198 0.004980 -0.005107 0.002225 -0.000042 8 H -0.001886 0.000341 0.001248 -0.002761 0.001936 -0.003311 9 C 0.004711 -0.000076 -0.001731 0.000975 -0.000309 0.000748 10 H 0.003540 0.000385 -0.006950 0.000730 -0.000253 0.000097 11 H -0.000934 -0.000294 0.003486 -0.000732 0.000172 0.000116 12 C -0.001383 0.000184 -0.000532 0.000275 -0.000165 0.000002 13 H 0.000613 0.000217 -0.001132 0.000193 -0.000066 0.000006 14 H 0.000217 -0.000206 -0.000004 0.000028 -0.000011 -0.000033 15 H -0.001132 -0.000004 0.001290 -0.000022 0.000002 0.000007 16 O 0.000193 0.000028 -0.000022 0.008907 0.000028 -0.000129 17 O -0.000066 -0.000011 0.000002 0.000028 -0.000915 -0.000701 18 H 0.000006 -0.000033 0.000007 -0.000129 -0.000701 0.001390 19 O 0.000229 -0.000160 -0.000327 0.002814 -0.000032 -0.001409 20 O -0.000005 0.000082 0.000010 0.000296 -0.001207 0.000804 19 20 1 H -0.000781 -0.000141 2 C 0.007453 -0.005167 3 H 0.002523 -0.001759 4 H 0.001197 -0.000802 5 C -0.023585 0.004582 6 H -0.001870 0.001069 7 C -0.031010 0.009250 8 H -0.023631 0.013042 9 C 0.024987 -0.009484 10 H 0.029434 -0.005340 11 H -0.005103 0.000397 12 C 0.000213 0.000025 13 H 0.000229 -0.000005 14 H -0.000160 0.000082 15 H -0.000327 0.000010 16 O 0.002814 0.000296 17 O -0.000032 -0.001207 18 H -0.001409 0.000804 19 O 0.477788 -0.161266 20 O -0.161266 0.849883 Mulliken charges and spin densities: 1 2 1 H 0.316174 -0.000596 2 C -0.968842 -0.000338 3 H 0.272354 0.000738 4 H 0.163040 0.000070 5 C 0.526123 0.007585 6 H 0.282179 0.002855 7 C 0.571800 -0.025472 8 H 0.383868 0.011355 9 C -0.453525 0.002477 10 H 0.243799 0.006129 11 H 0.122361 -0.001823 12 C -0.909565 0.000345 13 H 0.326645 -0.000289 14 H 0.253690 0.000196 15 H 0.190383 0.000006 16 O -0.476634 0.007417 17 O -0.422852 -0.001978 18 H 0.260397 -0.000409 19 O -0.294185 0.297464 20 O -0.387209 0.694267 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.217275 -0.000125 5 C 0.808301 0.010440 7 C 0.955668 -0.014118 9 C -0.087365 0.006783 12 C -0.138847 0.000258 16 O -0.476634 0.007417 17 O -0.162455 -0.002387 19 O -0.294185 0.297464 20 O -0.387209 0.694267 Electronic spatial extent (au): = 1283.0911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7503 Y= -0.3211 Z= -0.2880 Tot= 3.7750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0594 YY= -56.7999 ZZ= -55.0985 XY= 1.4781 XZ= 0.2556 YZ= -4.3466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0734 YY= -0.8140 ZZ= 0.8874 XY= 1.4781 XZ= 0.2556 YZ= -4.3466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0639 YYY= -1.8054 ZZZ= 1.3832 XYY= -1.4872 XXY= 10.3681 XXZ= -0.9876 XZZ= 3.6445 YZZ= 3.3954 YYZ= -2.5685 XYZ= -5.3910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.4140 YYYY= -459.1693 ZZZZ= -296.5023 XXXY= 14.3327 XXXZ= -10.8989 YYYX= -9.2021 YYYZ= -1.8158 ZZZX= -3.0027 ZZZY= 0.7219 XXYY= -229.2024 XXZZ= -195.9945 YYZZ= -127.9320 XXYZ= -10.9269 YYXZ= -3.7703 ZZXY= 5.6156 N-N= 5.148999451984D+02 E-N=-2.196430757909D+03 KE= 4.950162081254D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07201 0.02570 0.02402 2 C(13) 0.00005 0.06055 0.02161 0.02020 3 H(1) -0.00002 -0.09287 -0.03314 -0.03098 4 H(1) -0.00001 -0.04300 -0.01534 -0.01434 5 C(13) 0.00966 10.86007 3.87514 3.62253 6 H(1) 0.00134 5.98497 2.13559 1.99637 7 C(13) -0.01014 -11.39718 -4.06680 -3.80169 8 H(1) 0.00207 9.27399 3.30919 3.09347 9 C(13) 0.00213 2.39229 0.85363 0.79798 10 H(1) -0.00012 -0.55125 -0.19670 -0.18388 11 H(1) -0.00015 -0.66798 -0.23835 -0.22281 12 C(13) 0.00016 0.17493 0.06242 0.05835 13 H(1) 0.00002 0.07495 0.02674 0.02500 14 H(1) 0.00006 0.27594 0.09846 0.09204 15 H(1) 0.00005 0.21377 0.07628 0.07131 16 O(17) 0.00082 -0.49793 -0.17767 -0.16609 17 O(17) 0.00017 -0.10004 -0.03570 -0.03337 18 H(1) 0.00021 0.91817 0.32763 0.30627 19 O(17) 0.04150 -25.15886 -8.97731 -8.39209 20 O(17) 0.04121 -24.98312 -8.91460 -8.33347 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000351 0.002092 -0.001740 2 Atom -0.002632 0.005562 -0.002930 3 Atom -0.004205 0.004670 -0.000465 4 Atom -0.001771 0.003211 -0.001440 5 Atom -0.012794 0.029186 -0.016392 6 Atom -0.002148 0.002999 -0.000851 7 Atom 0.002338 0.003913 -0.006250 8 Atom -0.001919 -0.005494 0.007413 9 Atom 0.010775 -0.004527 -0.006248 10 Atom 0.008946 -0.004698 -0.004248 11 Atom 0.006649 -0.002686 -0.003964 12 Atom 0.002292 -0.000861 -0.001431 13 Atom 0.001044 0.000132 -0.001176 14 Atom 0.000961 -0.000901 -0.000060 15 Atom 0.001635 -0.000741 -0.000894 16 Atom -0.024902 0.042060 -0.017158 17 Atom -0.000297 -0.002769 0.003066 18 Atom -0.005884 -0.000267 0.006150 19 Atom -0.383514 0.695358 -0.311845 20 Atom -0.662798 1.251566 -0.588768 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002815 -0.001001 -0.001268 2 Atom 0.003035 -0.000478 -0.001868 3 Atom 0.002280 -0.001569 -0.006352 4 Atom 0.000729 -0.000153 -0.001339 5 Atom -0.005474 -0.000439 0.005180 6 Atom 0.002645 0.001988 0.003134 7 Atom 0.007724 0.007322 0.010516 8 Atom 0.005946 0.010322 0.009638 9 Atom 0.006893 0.001116 0.000483 10 Atom -0.000733 0.003598 -0.000151 11 Atom 0.004184 -0.001889 -0.000882 12 Atom 0.001915 0.001266 0.000517 13 Atom 0.001834 0.000804 0.000647 14 Atom 0.001256 0.001906 0.000937 15 Atom 0.000891 0.000765 0.000242 16 Atom -0.002841 -0.002132 0.020398 17 Atom -0.001206 0.000741 0.005402 18 Atom -0.006741 -0.008363 0.012687 19 Atom -0.824487 0.517301 -0.857282 20 Atom -1.534805 0.871512 -1.549540 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.238 -0.442 -0.413 0.7169 -0.2732 0.6414 1 H(1) Bbb -0.0020 -1.090 -0.389 -0.364 -0.4469 0.5260 0.7236 Bcc 0.0044 2.328 0.831 0.777 0.5350 0.8054 -0.2550 Baa -0.0037 -0.494 -0.176 -0.165 0.8782 -0.3536 -0.3221 2 C(13) Bbb -0.0033 -0.438 -0.156 -0.146 0.3681 0.0697 0.9272 Bcc 0.0069 0.931 0.332 0.311 0.3053 0.9328 -0.1914 Baa -0.0048 -2.552 -0.911 -0.851 0.7831 0.2055 0.5869 3 H(1) Bbb -0.0047 -2.524 -0.900 -0.842 -0.5896 0.5456 0.5956 Bcc 0.0095 5.075 1.811 1.693 0.1978 0.8125 -0.5484 Baa -0.0019 -1.009 -0.360 -0.336 0.9078 -0.2230 -0.3551 4 H(1) Bbb -0.0018 -0.950 -0.339 -0.317 0.3969 0.1833 0.8994 Bcc 0.0037 1.958 0.699 0.653 0.1355 0.9574 -0.2549 Baa -0.0170 -2.279 -0.813 -0.760 -0.0491 -0.1171 0.9919 5 C(13) Bbb -0.0135 -1.809 -0.646 -0.603 0.9908 0.1195 0.0631 Bcc 0.0305 4.088 1.459 1.364 -0.1259 0.9859 0.1102 Baa -0.0036 -1.934 -0.690 -0.645 0.8631 -0.1116 -0.4926 6 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 0.3420 -0.5884 0.7327 Bcc 0.0061 3.236 1.155 1.079 0.3716 0.8008 0.4697 Baa -0.0132 -1.778 -0.634 -0.593 -0.1866 -0.4509 0.8728 7 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 0.8032 -0.5816 -0.1287 Bcc 0.0177 2.372 0.846 0.791 0.5657 0.6771 0.4707 Baa -0.0107 -5.706 -2.036 -1.903 -0.1413 0.9050 -0.4012 8 H(1) Bbb -0.0086 -4.567 -1.630 -1.523 0.8601 -0.0884 -0.5024 Bcc 0.0193 10.273 3.666 3.427 0.4902 0.4160 0.7659 Baa -0.0072 -0.963 -0.344 -0.321 -0.3546 0.9331 -0.0590 9 C(13) Bbb -0.0063 -0.848 -0.303 -0.283 -0.0784 0.0332 0.9964 Bcc 0.0135 1.811 0.646 0.604 0.9317 0.3580 0.0614 Baa -0.0052 -2.758 -0.984 -0.920 -0.2501 -0.0792 0.9650 10 H(1) Bbb -0.0047 -2.526 -0.901 -0.842 0.0298 0.9955 0.0894 Bcc 0.0099 5.283 1.885 1.762 0.9678 -0.0511 0.2466 Baa -0.0044 -2.371 -0.846 -0.791 -0.1326 0.6780 0.7230 11 H(1) Bbb -0.0042 -2.214 -0.790 -0.739 0.3669 -0.6441 0.6712 Bcc 0.0086 4.586 1.636 1.530 0.9208 0.3543 -0.1634 Baa -0.0019 -0.249 -0.089 -0.083 -0.4464 0.4596 0.7678 12 C(13) Bbb -0.0017 -0.230 -0.082 -0.077 -0.1926 0.7886 -0.5840 Bcc 0.0036 0.479 0.171 0.160 0.8739 0.4086 0.2635 Baa -0.0014 -0.773 -0.276 -0.258 -0.1384 -0.2335 0.9625 13 H(1) Bbb -0.0013 -0.694 -0.248 -0.231 -0.6333 0.7680 0.0952 Bcc 0.0027 1.467 0.523 0.489 0.7614 0.5964 0.2542 Baa -0.0015 -0.823 -0.294 -0.275 -0.6365 0.6577 0.4028 14 H(1) Bbb -0.0015 -0.802 -0.286 -0.267 -0.2226 -0.6567 0.7205 Bcc 0.0030 1.625 0.580 0.542 0.7384 0.3689 0.5645 Baa -0.0011 -0.591 -0.211 -0.197 -0.2910 0.0774 0.9536 15 H(1) Bbb -0.0010 -0.553 -0.197 -0.184 -0.2709 0.9492 -0.1597 Bcc 0.0021 1.144 0.408 0.382 0.9176 0.3049 0.2553 Baa -0.0257 1.860 0.664 0.620 0.8782 -0.1037 0.4669 16 O(17) Bbb -0.0229 1.654 0.590 0.552 -0.4761 -0.2825 0.8328 Bcc 0.0486 -3.514 -1.254 -1.172 -0.0455 0.9536 0.2975 Baa -0.0063 0.458 0.163 0.153 0.2286 0.8359 -0.4989 17 O(17) Bbb 0.0000 -0.003 -0.001 -0.001 0.9735 -0.1978 0.1146 Bcc 0.0063 -0.455 -0.162 -0.152 0.0029 0.5119 0.8590 Baa -0.0104 -5.541 -1.977 -1.848 0.7609 0.6401 -0.1062 18 H(1) Bbb -0.0100 -5.351 -1.909 -1.785 0.5273 -0.5146 0.6761 Bcc 0.0204 10.892 3.887 3.633 -0.3781 0.5705 0.7291 Baa -0.8678 62.795 22.407 20.946 0.7935 0.0882 -0.6022 19 O(17) Bbb -0.7832 56.673 20.223 18.904 0.4294 0.6201 0.6566 Bcc 1.6510 -119.468 -42.629 -39.850 -0.4314 0.7795 -0.4541 Baa -1.5164 109.723 39.152 36.600 0.8997 0.3959 -0.1840 20 O(17) Bbb -1.4707 106.419 37.973 35.498 -0.0322 0.4806 0.8763 Bcc 2.9871 -216.142 -77.125 -72.097 -0.4353 0.7825 -0.4452 --------------------------------------------------------------------------------- 1\1\GINC-NODE374\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.2017895 804,-1.7416466719,-1.4528241982\C,0.1320871835,-1.5718006633,-1.342789 5013\H,-0.2111713668,-0.9457054837,-2.164928321\H,-0.3736607221,-2.533 1153006,-1.4023938708\C,-0.1690138249,-0.9243337162,-0.0047072109\H,0. 2505476507,-1.520594066,0.8118743456\C,0.39226602,0.4951241343,0.15215 3794\H,0.1394250301,0.8675307036,1.1440742198\C,1.8846175171,0.6281433 314,-0.097716078\H,2.1490051854,1.6766796895,0.0429085292\H,2.10059200 47,0.3891444159,-1.1400547141\C,2.7256521128,-0.2417480991,0.830177215 9\H,2.5849595586,-1.3041048768,0.631898978\H,2.4743466866,-0.061194551 6,1.8762099882\H,3.7832059734,-0.0199032904,0.6982619231\O,-1.58103195 16,-0.9484858787,0.0972588558\O,-1.9698475531,-0.4525901986,1.37017037 46\H,-2.167436524,0.4688487883,1.1477852507\O,-0.254506355,1.388242113 4,-0.7940522887\O,-1.4086252059,1.8172276204,-0.3720502918\\Version=EM 64L-G09RevD.01\State=2-A\HF=-497.8654528\S2=0.754614\S2-1=0.\S2A=0.750 014\RMSD=6.889e-09\RMSF=6.322e-06\Dipole=1.4742765,-0.1498439,0.099478 6\Quadrupole=-0.088089,-0.3522032,0.4402922,-1.0579301,0.2927378,3.274 3629\PG=C01 [X(C5H11O4)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 3 days 6 hours 23 minutes 10.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:20:01 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-r14.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.2017895804,-1.7416466719,-1.4528241982 C,0,0.1320871835,-1.5718006633,-1.3427895013 H,0,-0.2111713668,-0.9457054837,-2.164928321 H,0,-0.3736607221,-2.5331153006,-1.4023938708 C,0,-0.1690138249,-0.9243337162,-0.0047072109 H,0,0.2505476507,-1.520594066,0.8118743456 C,0,0.39226602,0.4951241343,0.152153794 H,0,0.1394250301,0.8675307036,1.1440742198 C,0,1.8846175171,0.6281433314,-0.097716078 H,0,2.1490051854,1.6766796895,0.0429085292 H,0,2.1005920047,0.3891444159,-1.1400547141 C,0,2.7256521128,-0.2417480991,0.8301772159 H,0,2.5849595586,-1.3041048768,0.631898978 H,0,2.4743466866,-0.0611945516,1.8762099882 H,0,3.7832059734,-0.0199032904,0.6982619231 O,0,-1.5810319516,-0.9484858787,0.0972588558 O,0,-1.9698475531,-0.4525901986,1.3701703746 H,0,-2.167436524,0.4688487883,1.1477852507 O,0,-0.254506355,1.3882421134,-0.7940522887 O,0,-1.4086252059,1.8172276204,-0.3720502918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0947 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5344 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4159 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.519 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.453 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.091 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5248 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4203 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9683 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3016 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8522 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2639 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5384 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6731 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9814 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4678 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4562 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.3606 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.7282 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.7033 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.6149 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.9133 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.9323 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.0605 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.8289 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3596 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.2323 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.0439 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.5297 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.4193 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.0692 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6101 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6549 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3182 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9746 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.2255 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.233 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8224 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.5792 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8351 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.3647 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.5026 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.7148 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -54.5575 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 65.8161 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.3216 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.4373 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.0637 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 67.7986 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 64.612 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.0144 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -52.1521 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -179.1453 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -54.6444 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) 64.8892 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -56.705 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 67.7958 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -172.6705 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 61.976 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -173.5232 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -53.9895 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 175.6097 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 57.5849 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -59.9568 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 179.8479 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 64.4301 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -58.9592 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -56.4031 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -171.821 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 64.7898 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 58.2396 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -57.1782 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 179.4326 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 82.2313 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -35.4272 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -152.8637 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 67.3257 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -53.3902 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -172.9498 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -172.6908 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 66.5932 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -52.9663 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -55.5659 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -176.2819 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 64.1585 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 96.8284 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.201790 -1.741647 -1.452824 2 6 0 0.132087 -1.571801 -1.342790 3 1 0 -0.211171 -0.945705 -2.164928 4 1 0 -0.373661 -2.533115 -1.402394 5 6 0 -0.169014 -0.924334 -0.004707 6 1 0 0.250548 -1.520594 0.811874 7 6 0 0.392266 0.495124 0.152154 8 1 0 0.139425 0.867531 1.144074 9 6 0 1.884618 0.628143 -0.097716 10 1 0 2.149005 1.676680 0.042909 11 1 0 2.100592 0.389144 -1.140055 12 6 0 2.725652 -0.241748 0.830177 13 1 0 2.584960 -1.304105 0.631899 14 1 0 2.474347 -0.061195 1.876210 15 1 0 3.783206 -0.019903 0.698262 16 8 0 -1.581032 -0.948486 0.097259 17 8 0 -1.969848 -0.452590 1.370170 18 1 0 -2.167437 0.468849 1.147785 19 8 0 -0.254506 1.388242 -0.794052 20 8 0 -1.408625 1.817228 -0.372050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088677 0.000000 3 H 1.771179 1.088914 0.000000 4 H 1.763805 1.087869 1.768539 0.000000 5 C 2.155028 1.516687 2.160738 2.140931 0.000000 6 H 2.466290 2.158525 3.066763 2.513527 1.094698 7 C 2.869569 2.564123 2.794458 3.489054 1.534438 8 H 3.831489 3.483516 3.789491 4.279270 2.150723 9 C 2.813979 3.075927 3.338068 4.098239 2.576090 10 H 3.849596 4.067031 4.161956 5.116162 3.484358 11 H 2.333654 2.785932 2.859448 3.838014 2.857508 12 C 3.127930 3.635575 4.253369 4.454265 3.089020 13 H 2.539817 3.160323 3.971025 3.795029 2.851993 14 H 3.940278 4.257942 4.932055 4.997077 3.357114 15 H 3.775617 4.461496 5.001002 5.292309 4.114876 16 O 3.282675 2.323153 2.644620 2.493542 1.415901 17 O 4.437369 3.609836 3.979074 3.816217 2.314267 18 H 4.795951 3.956643 4.099025 4.328144 2.694975 19 O 3.514396 3.035197 2.707118 3.970053 2.445073 20 O 4.543999 3.847290 3.504584 4.588926 3.031128 6 7 8 9 10 6 H 0.000000 7 C 2.125661 0.000000 8 H 2.413679 1.089276 0.000000 9 C 2.848616 1.518961 2.155237 0.000000 10 H 3.797105 2.119939 2.430165 1.090461 0.000000 11 H 3.298453 2.144624 3.048323 1.090979 1.749141 12 C 2.786023 2.539171 2.831537 1.524807 2.152366 13 H 2.351327 2.876680 3.310433 2.180917 3.069535 14 H 2.864950 2.759877 2.617329 2.172407 2.546968 15 H 3.839877 3.473033 3.776695 2.158283 2.445096 16 O 2.047600 2.445594 2.711773 3.812414 4.561538 17 O 2.526357 2.821579 2.498573 4.263751 4.822900 18 H 3.149185 2.746643 2.341062 4.242145 4.616414 19 O 3.360864 1.453024 2.045154 2.374549 2.561360 20 O 3.910957 2.294767 2.365802 3.512069 3.584505 11 12 13 14 15 11 H 0.000000 12 C 2.161143 0.000000 13 H 2.498304 1.089821 0.000000 14 H 3.072515 1.090843 1.762206 0.000000 15 H 2.525454 1.088594 1.757661 1.761357 0.000000 16 O 4.107865 4.425401 4.215186 4.516420 5.477090 17 O 4.855741 4.731148 4.692163 4.490003 5.808296 18 H 4.843205 4.954608 5.098507 4.728393 5.987578 19 O 2.581550 3.765147 4.164689 4.083847 4.529128 20 O 3.865729 4.772524 5.167141 4.864218 5.610323 16 17 18 19 20 16 O 0.000000 17 O 1.420350 0.000000 18 H 1.859116 0.968270 0.000000 19 O 2.830972 3.318873 2.876685 0.000000 20 O 2.810542 2.915883 2.168829 1.301578 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.251159 -1.671281 1.491147 2 6 0 -0.177240 -1.524527 1.389266 3 1 0 0.167530 -0.878035 2.194819 4 1 0 0.309876 -2.492353 1.486689 5 6 0 0.152019 -0.926987 0.034691 6 1 0 -0.268551 -1.542102 -0.767255 7 6 0 -0.380959 0.496464 -0.175605 8 1 0 -0.109242 0.831400 -1.175859 9 6 0 -1.873519 0.664608 0.050742 10 1 0 -2.116737 1.712562 -0.127424 11 1 0 -2.106524 0.463978 1.097495 12 6 0 -2.719169 -0.219982 -0.858880 13 1 0 -2.600572 -1.277612 -0.624221 14 1 0 -2.451879 -0.078517 -1.906965 15 1 0 -3.773962 0.025179 -0.747775 16 8 0 1.564483 -0.980022 -0.048424 17 8 0 1.977839 -0.533388 -1.331798 18 1 0 2.189725 0.391143 -1.137136 19 8 0 0.270684 1.408381 0.749084 20 8 0 1.437582 1.802301 0.328038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563924 1.2622824 1.0526828 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 514.9130260250 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 = 514.8999451984 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r14.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 = 0.7546 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) = -497.865452837 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.84169307D+02 **** Warning!!: The largest beta MO coefficient is 0.83965762D+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= 6.47D+01 1.39D+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= 9.71D+00 3.99D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.74D-01 1.36D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-02 1.42D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.88D-04 1.50D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-06 9.61D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-08 1.07D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-10 9.49D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-14 1.09D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.81D-15 3.40D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.60D-15 3.65D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.81D-15 5.16D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-15 2.34D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.65D-15 4.44D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 4.33D-15 4.02D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-14 5.18D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 5.27D-15 4.05D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 4.33D-15 3.73D-09. 2 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 3.33D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 500 with 63 vectors. Isotropic polarizability for W= 0.000000 82.40 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 -- -19.38282 -19.33373 -19.31643 -19.30534 -10.36251 Alpha occ. eigenvalues -- -10.35828 -10.30959 -10.29717 -10.29142 -1.31831 Alpha occ. eigenvalues -- -1.23949 -1.03029 -0.99696 -0.90245 -0.85612 Alpha occ. eigenvalues -- -0.79665 -0.74246 -0.68471 -0.65302 -0.63479 Alpha occ. eigenvalues -- -0.61302 -0.58458 -0.56830 -0.55198 -0.54242 Alpha occ. eigenvalues -- -0.53368 -0.50676 -0.48684 -0.47873 -0.47020 Alpha occ. eigenvalues -- -0.46072 -0.44818 -0.43536 -0.38957 -0.38678 Alpha occ. eigenvalues -- -0.37464 -0.35354 Alpha virt. eigenvalues -- 0.02588 0.03445 0.03719 0.04188 0.05488 Alpha virt. eigenvalues -- 0.05677 0.05849 0.05928 0.06649 0.08186 Alpha virt. eigenvalues -- 0.08574 0.09756 0.10296 0.10982 0.11227 Alpha virt. eigenvalues -- 0.11459 0.11744 0.12028 0.12445 0.12770 Alpha virt. eigenvalues -- 0.12935 0.14026 0.14284 0.14931 0.15235 Alpha virt. eigenvalues -- 0.15426 0.15972 0.16252 0.16509 0.17879 Alpha virt. eigenvalues -- 0.18333 0.18482 0.19576 0.19886 0.20948 Alpha virt. eigenvalues -- 0.21303 0.21646 0.21823 0.22767 0.23252 Alpha virt. eigenvalues -- 0.23635 0.24513 0.24591 0.25003 0.25447 Alpha virt. eigenvalues -- 0.25926 0.26127 0.27244 0.27666 0.28049 Alpha virt. eigenvalues -- 0.28442 0.29054 0.29465 0.29865 0.30207 Alpha virt. eigenvalues -- 0.30573 0.31588 0.32128 0.32318 0.33100 Alpha virt. eigenvalues -- 0.33210 0.33702 0.34619 0.34797 0.35488 Alpha virt. eigenvalues -- 0.36436 0.36752 0.36820 0.37285 0.37811 Alpha virt. eigenvalues -- 0.38451 0.38677 0.38887 0.39884 0.40226 Alpha virt. eigenvalues -- 0.40314 0.41112 0.41572 0.41936 0.42086 Alpha virt. eigenvalues -- 0.42433 0.43405 0.44270 0.44651 0.45123 Alpha virt. eigenvalues -- 0.45768 0.46135 0.47159 0.47400 0.47716 Alpha virt. eigenvalues -- 0.48232 0.49146 0.49442 0.50040 0.50398 Alpha virt. eigenvalues -- 0.51039 0.51714 0.52194 0.52972 0.53460 Alpha virt. eigenvalues -- 0.53767 0.53892 0.54836 0.55106 0.55725 Alpha virt. eigenvalues -- 0.56131 0.56943 0.57234 0.58469 0.59279 Alpha virt. eigenvalues -- 0.59512 0.60061 0.60689 0.61205 0.62044 Alpha virt. eigenvalues -- 0.62596 0.63013 0.63181 0.64921 0.65486 Alpha virt. eigenvalues -- 0.66438 0.66838 0.67027 0.68352 0.68423 Alpha virt. eigenvalues -- 0.69357 0.70784 0.71116 0.72207 0.72598 Alpha virt. eigenvalues -- 0.73832 0.74409 0.75726 0.75947 0.76758 Alpha virt. eigenvalues -- 0.77184 0.77989 0.78935 0.79360 0.80190 Alpha virt. eigenvalues -- 0.81051 0.81360 0.82134 0.82585 0.83046 Alpha virt. eigenvalues -- 0.83873 0.84765 0.85199 0.85707 0.85967 Alpha virt. eigenvalues -- 0.86207 0.87048 0.87686 0.88545 0.89239 Alpha virt. eigenvalues -- 0.89503 0.90587 0.90760 0.91669 0.92235 Alpha virt. eigenvalues -- 0.92991 0.94024 0.94301 0.94658 0.95381 Alpha virt. eigenvalues -- 0.95930 0.96751 0.97393 0.98410 0.98865 Alpha virt. eigenvalues -- 0.99295 0.99946 1.00636 1.01524 1.02036 Alpha virt. eigenvalues -- 1.02497 1.03113 1.04384 1.04704 1.05011 Alpha virt. eigenvalues -- 1.05539 1.06563 1.08205 1.08910 1.09298 Alpha virt. eigenvalues -- 1.09869 1.10559 1.11126 1.11442 1.12018 Alpha virt. eigenvalues -- 1.12448 1.12985 1.14114 1.15066 1.15517 Alpha virt. eigenvalues -- 1.16125 1.16918 1.17799 1.18485 1.19321 Alpha virt. eigenvalues -- 1.19450 1.20651 1.20988 1.21576 1.22213 Alpha virt. eigenvalues -- 1.22951 1.24213 1.25059 1.25327 1.26087 Alpha virt. eigenvalues -- 1.27288 1.27836 1.29350 1.29932 1.30675 Alpha virt. eigenvalues -- 1.32591 1.33285 1.33978 1.34380 1.35266 Alpha virt. eigenvalues -- 1.36152 1.36992 1.38186 1.39395 1.39753 Alpha virt. eigenvalues -- 1.40085 1.40739 1.42866 1.43895 1.44223 Alpha virt. eigenvalues -- 1.44446 1.45841 1.46365 1.46840 1.47643 Alpha virt. eigenvalues -- 1.48394 1.48675 1.49136 1.51105 1.51243 Alpha virt. eigenvalues -- 1.52566 1.53057 1.54055 1.54733 1.54945 Alpha virt. eigenvalues -- 1.55628 1.56424 1.56759 1.58133 1.58466 Alpha virt. eigenvalues -- 1.59428 1.59959 1.60902 1.61546 1.62420 Alpha virt. eigenvalues -- 1.63248 1.63780 1.64005 1.64920 1.66206 Alpha virt. eigenvalues -- 1.66886 1.68752 1.69335 1.69543 1.70608 Alpha virt. eigenvalues -- 1.70873 1.71182 1.71897 1.72082 1.72977 Alpha virt. eigenvalues -- 1.74140 1.75345 1.75947 1.76683 1.77770 Alpha virt. eigenvalues -- 1.79177 1.79455 1.80283 1.81511 1.82309 Alpha virt. eigenvalues -- 1.83089 1.83861 1.84376 1.86007 1.86997 Alpha virt. eigenvalues -- 1.87834 1.88528 1.88932 1.90058 1.90499 Alpha virt. eigenvalues -- 1.91179 1.92633 1.94285 1.95049 1.95254 Alpha virt. eigenvalues -- 1.96713 1.98191 1.98959 2.01089 2.01512 Alpha virt. eigenvalues -- 2.02741 2.03734 2.04444 2.04586 2.05936 Alpha virt. eigenvalues -- 2.07692 2.08669 2.09482 2.10174 2.10973 Alpha virt. eigenvalues -- 2.12235 2.12470 2.14457 2.15400 2.15735 Alpha virt. eigenvalues -- 2.16455 2.17424 2.19273 2.20418 2.20859 Alpha virt. eigenvalues -- 2.21285 2.22963 2.23858 2.24670 2.25366 Alpha virt. eigenvalues -- 2.26762 2.28448 2.30181 2.30593 2.31255 Alpha virt. eigenvalues -- 2.32782 2.32942 2.33750 2.34601 2.36493 Alpha virt. eigenvalues -- 2.37989 2.38410 2.40255 2.41614 2.43106 Alpha virt. eigenvalues -- 2.45546 2.46154 2.47280 2.50059 2.51369 Alpha virt. eigenvalues -- 2.53558 2.54788 2.55460 2.57082 2.58585 Alpha virt. eigenvalues -- 2.59502 2.63040 2.63827 2.64391 2.65879 Alpha virt. eigenvalues -- 2.67561 2.69131 2.71079 2.73053 2.74901 Alpha virt. eigenvalues -- 2.75719 2.79020 2.81566 2.81796 2.83879 Alpha virt. eigenvalues -- 2.84780 2.87975 2.89426 2.91038 2.93117 Alpha virt. eigenvalues -- 2.94654 2.96537 2.97620 3.01486 3.01616 Alpha virt. eigenvalues -- 3.03078 3.05241 3.06021 3.10635 3.11340 Alpha virt. eigenvalues -- 3.15421 3.16040 3.18466 3.20439 3.21362 Alpha virt. eigenvalues -- 3.21721 3.23346 3.25883 3.26209 3.28952 Alpha virt. eigenvalues -- 3.30927 3.32039 3.32495 3.36187 3.37164 Alpha virt. eigenvalues -- 3.38732 3.40421 3.40638 3.43019 3.43405 Alpha virt. eigenvalues -- 3.44587 3.46283 3.47102 3.48151 3.48714 Alpha virt. eigenvalues -- 3.49552 3.51284 3.52105 3.54363 3.54787 Alpha virt. eigenvalues -- 3.55309 3.58833 3.59734 3.60611 3.61412 Alpha virt. eigenvalues -- 3.65001 3.65639 3.67342 3.67860 3.68782 Alpha virt. eigenvalues -- 3.69379 3.70192 3.71721 3.72863 3.74384 Alpha virt. eigenvalues -- 3.74800 3.76898 3.77590 3.80483 3.81286 Alpha virt. eigenvalues -- 3.82109 3.83929 3.85513 3.86397 3.87441 Alpha virt. eigenvalues -- 3.87909 3.90758 3.91310 3.93117 3.94473 Alpha virt. eigenvalues -- 3.95282 3.96572 3.98513 4.00313 4.00604 Alpha virt. eigenvalues -- 4.01998 4.04436 4.04529 4.06094 4.06303 Alpha virt. eigenvalues -- 4.07565 4.08813 4.10142 4.11402 4.12232 Alpha virt. eigenvalues -- 4.14298 4.15852 4.16324 4.17668 4.18797 Alpha virt. eigenvalues -- 4.21483 4.21932 4.24112 4.26089 4.27015 Alpha virt. eigenvalues -- 4.29026 4.31010 4.31874 4.34111 4.36926 Alpha virt. eigenvalues -- 4.37883 4.39406 4.39776 4.41027 4.41662 Alpha virt. eigenvalues -- 4.44088 4.47177 4.47812 4.48586 4.50318 Alpha virt. eigenvalues -- 4.51121 4.53857 4.56649 4.56886 4.58838 Alpha virt. eigenvalues -- 4.60424 4.62927 4.63215 4.64363 4.65307 Alpha virt. eigenvalues -- 4.68548 4.68738 4.69654 4.70753 4.72829 Alpha virt. eigenvalues -- 4.74270 4.75770 4.79588 4.80157 4.81213 Alpha virt. eigenvalues -- 4.82375 4.85743 4.85867 4.88963 4.89513 Alpha virt. eigenvalues -- 4.91118 4.93759 4.96836 4.97665 4.98491 Alpha virt. eigenvalues -- 5.00272 5.01414 5.02590 5.02749 5.05118 Alpha virt. eigenvalues -- 5.06196 5.06285 5.10976 5.11512 5.12344 Alpha virt. eigenvalues -- 5.15076 5.15896 5.17119 5.18908 5.21301 Alpha virt. eigenvalues -- 5.22238 5.23390 5.23975 5.26448 5.26845 Alpha virt. eigenvalues -- 5.30508 5.31096 5.33519 5.34754 5.36526 Alpha virt. eigenvalues -- 5.38920 5.43204 5.43539 5.45925 5.47060 Alpha virt. eigenvalues -- 5.50343 5.52659 5.53625 5.56030 5.61473 Alpha virt. eigenvalues -- 5.63850 5.64977 5.66651 5.67680 5.71686 Alpha virt. eigenvalues -- 5.73254 5.79095 5.81899 5.85923 5.89354 Alpha virt. eigenvalues -- 5.91977 5.92401 5.95669 5.96919 5.99489 Alpha virt. eigenvalues -- 5.99818 6.01437 6.03584 6.10058 6.12624 Alpha virt. eigenvalues -- 6.17990 6.23162 6.27114 6.27893 6.30099 Alpha virt. eigenvalues -- 6.34782 6.38197 6.39780 6.44437 6.45638 Alpha virt. eigenvalues -- 6.49841 6.51159 6.53281 6.54354 6.56354 Alpha virt. eigenvalues -- 6.58018 6.58723 6.63751 6.64557 6.65932 Alpha virt. eigenvalues -- 6.67684 6.70942 6.73605 6.74045 6.79628 Alpha virt. eigenvalues -- 6.81694 6.82050 6.86978 6.93708 6.95887 Alpha virt. eigenvalues -- 6.96499 7.00043 7.01633 7.03584 7.04654 Alpha virt. eigenvalues -- 7.06135 7.10657 7.12315 7.16032 7.18512 Alpha virt. eigenvalues -- 7.24358 7.26303 7.29496 7.34184 7.42339 Alpha virt. eigenvalues -- 7.44326 7.44718 7.51451 7.65075 7.77404 Alpha virt. eigenvalues -- 7.81692 7.87061 7.95157 8.27684 8.37579 Alpha virt. eigenvalues -- 8.41909 13.72077 15.20403 15.51579 15.66352 Alpha virt. eigenvalues -- 17.29324 17.71358 17.80861 18.32645 19.07556 Beta occ. eigenvalues -- -19.37380 -19.31706 -19.31623 -19.30537 -10.36282 Beta occ. eigenvalues -- -10.35798 -10.30953 -10.29717 -10.29142 -1.29028 Beta occ. eigenvalues -- -1.23889 -1.02661 -0.97465 -0.89038 -0.85520 Beta occ. eigenvalues -- -0.78992 -0.74115 -0.67985 -0.64903 -0.61975 Beta occ. eigenvalues -- -0.59638 -0.57880 -0.55475 -0.54060 -0.53839 Beta occ. eigenvalues -- -0.51043 -0.50087 -0.48270 -0.47416 -0.46784 Beta occ. eigenvalues -- -0.45822 -0.44367 -0.43028 -0.38632 -0.36489 Beta occ. eigenvalues -- -0.35761 Beta virt. eigenvalues -- -0.04207 0.02601 0.03470 0.03728 0.04222 Beta virt. eigenvalues -- 0.05510 0.05688 0.05875 0.05959 0.06655 Beta virt. eigenvalues -- 0.08251 0.08582 0.09782 0.10339 0.11001 Beta virt. eigenvalues -- 0.11308 0.11530 0.11813 0.12039 0.12467 Beta virt. eigenvalues -- 0.12847 0.13002 0.14069 0.14327 0.14991 Beta virt. eigenvalues -- 0.15292 0.15515 0.16099 0.16357 0.16651 Beta virt. eigenvalues -- 0.17985 0.18343 0.18601 0.19655 0.20048 Beta virt. eigenvalues -- 0.20966 0.21315 0.21710 0.22140 0.23187 Beta virt. eigenvalues -- 0.23434 0.23676 0.24578 0.24637 0.25075 Beta virt. eigenvalues -- 0.25481 0.26145 0.26269 0.27281 0.27786 Beta virt. eigenvalues -- 0.28190 0.28481 0.29170 0.29627 0.29945 Beta virt. eigenvalues -- 0.30283 0.30602 0.31732 0.32158 0.32353 Beta virt. eigenvalues -- 0.33130 0.33270 0.33727 0.34639 0.34850 Beta virt. eigenvalues -- 0.35552 0.36486 0.36807 0.36897 0.37374 Beta virt. eigenvalues -- 0.37906 0.38454 0.38701 0.38930 0.39920 Beta virt. eigenvalues -- 0.40253 0.40337 0.41116 0.41620 0.41972 Beta virt. eigenvalues -- 0.42156 0.42436 0.43419 0.44296 0.44688 Beta virt. eigenvalues -- 0.45133 0.45794 0.46152 0.47174 0.47451 Beta virt. eigenvalues -- 0.47846 0.48270 0.49170 0.49487 0.50071 Beta virt. eigenvalues -- 0.50437 0.51060 0.51741 0.52282 0.53029 Beta virt. eigenvalues -- 0.53491 0.53818 0.53895 0.54845 0.55127 Beta virt. eigenvalues -- 0.55762 0.56172 0.56958 0.57339 0.58486 Beta virt. eigenvalues -- 0.59298 0.59571 0.60096 0.60719 0.61253 Beta virt. eigenvalues -- 0.62135 0.62656 0.63042 0.63210 0.64987 Beta virt. eigenvalues -- 0.65581 0.66564 0.66899 0.67063 0.68424 Beta virt. eigenvalues -- 0.68569 0.69407 0.70869 0.71146 0.72251 Beta virt. eigenvalues -- 0.72723 0.73904 0.74591 0.75779 0.75996 Beta virt. eigenvalues -- 0.76822 0.77270 0.78013 0.79047 0.79394 Beta virt. eigenvalues -- 0.80279 0.81344 0.81427 0.82191 0.82739 Beta virt. eigenvalues -- 0.83149 0.83892 0.84900 0.85222 0.85769 Beta virt. eigenvalues -- 0.86023 0.86271 0.87092 0.87852 0.88595 Beta virt. eigenvalues -- 0.89291 0.89554 0.90778 0.90799 0.91712 Beta virt. eigenvalues -- 0.92283 0.93037 0.94076 0.94398 0.94662 Beta virt. eigenvalues -- 0.95463 0.96002 0.96804 0.97459 0.98558 Beta virt. eigenvalues -- 0.98913 0.99327 1.00015 1.00783 1.01587 Beta virt. eigenvalues -- 1.02158 1.02540 1.03156 1.04485 1.04766 Beta virt. eigenvalues -- 1.05114 1.05588 1.06673 1.08240 1.09026 Beta virt. eigenvalues -- 1.09343 1.09893 1.10568 1.11195 1.11477 Beta virt. eigenvalues -- 1.12045 1.12492 1.13062 1.14217 1.15077 Beta virt. eigenvalues -- 1.15592 1.16155 1.17049 1.17850 1.18563 Beta virt. eigenvalues -- 1.19341 1.19482 1.20709 1.21066 1.21615 Beta virt. eigenvalues -- 1.22253 1.23042 1.24233 1.25114 1.25383 Beta virt. eigenvalues -- 1.26197 1.27403 1.27866 1.29467 1.29980 Beta virt. eigenvalues -- 1.30730 1.32622 1.33397 1.34070 1.34421 Beta virt. eigenvalues -- 1.35311 1.36250 1.37036 1.38235 1.39513 Beta virt. eigenvalues -- 1.39811 1.40210 1.41007 1.42952 1.43938 Beta virt. eigenvalues -- 1.44314 1.44830 1.45895 1.46543 1.46924 Beta virt. eigenvalues -- 1.47671 1.48438 1.48736 1.49176 1.51137 Beta virt. eigenvalues -- 1.51342 1.52639 1.53311 1.54089 1.54757 Beta virt. eigenvalues -- 1.55008 1.55671 1.56517 1.56791 1.58237 Beta virt. eigenvalues -- 1.58505 1.59487 1.60018 1.60979 1.61627 Beta virt. eigenvalues -- 1.62473 1.63282 1.63925 1.64064 1.65012 Beta virt. eigenvalues -- 1.66320 1.66945 1.68819 1.69380 1.69591 Beta virt. eigenvalues -- 1.70716 1.70934 1.71228 1.72002 1.72121 Beta virt. eigenvalues -- 1.73079 1.74213 1.75447 1.76008 1.76773 Beta virt. eigenvalues -- 1.77890 1.79249 1.79566 1.80411 1.81629 Beta virt. eigenvalues -- 1.82365 1.83163 1.83936 1.84456 1.86047 Beta virt. eigenvalues -- 1.87097 1.87986 1.88562 1.88959 1.90129 Beta virt. eigenvalues -- 1.90551 1.91259 1.92770 1.94427 1.95189 Beta virt. eigenvalues -- 1.95336 1.96800 1.98263 1.99056 2.01301 Beta virt. eigenvalues -- 2.01639 2.02878 2.03897 2.04783 2.05028 Beta virt. eigenvalues -- 2.06296 2.07842 2.08840 2.09963 2.10441 Beta virt. eigenvalues -- 2.11189 2.12355 2.12916 2.14513 2.15611 Beta virt. eigenvalues -- 2.16041 2.16606 2.17998 2.19623 2.20512 Beta virt. eigenvalues -- 2.21210 2.21730 2.23392 2.24139 2.25025 Beta virt. eigenvalues -- 2.25485 2.27015 2.28657 2.30348 2.30755 Beta virt. eigenvalues -- 2.31406 2.32993 2.33381 2.33997 2.34913 Beta virt. eigenvalues -- 2.36826 2.38274 2.38664 2.40564 2.41860 Beta virt. eigenvalues -- 2.43291 2.45704 2.46811 2.47474 2.50270 Beta virt. eigenvalues -- 2.51742 2.53818 2.54896 2.55736 2.57348 Beta virt. eigenvalues -- 2.58838 2.59717 2.63191 2.64010 2.64674 Beta virt. eigenvalues -- 2.66245 2.67827 2.69450 2.71360 2.73231 Beta virt. eigenvalues -- 2.75079 2.75859 2.79256 2.81731 2.82048 Beta virt. eigenvalues -- 2.84174 2.85064 2.88322 2.89666 2.91310 Beta virt. eigenvalues -- 2.93294 2.94832 2.96612 2.98010 3.01765 Beta virt. eigenvalues -- 3.01824 3.03619 3.05488 3.06054 3.10841 Beta virt. eigenvalues -- 3.11440 3.15909 3.16113 3.18517 3.20503 Beta virt. eigenvalues -- 3.21779 3.22166 3.23493 3.26002 3.26376 Beta virt. eigenvalues -- 3.29036 3.31089 3.32131 3.32781 3.36240 Beta virt. eigenvalues -- 3.37778 3.39089 3.40468 3.41174 3.43119 Beta virt. eigenvalues -- 3.43512 3.44752 3.46374 3.47215 3.48231 Beta virt. eigenvalues -- 3.48858 3.49591 3.51391 3.52174 3.54429 Beta virt. eigenvalues -- 3.54835 3.55385 3.58900 3.59788 3.60651 Beta virt. eigenvalues -- 3.61490 3.65119 3.65684 3.67412 3.67899 Beta virt. eigenvalues -- 3.68833 3.69538 3.70273 3.71762 3.72907 Beta virt. eigenvalues -- 3.74449 3.74817 3.76937 3.77636 3.80542 Beta virt. eigenvalues -- 3.81339 3.82161 3.83985 3.85568 3.86453 Beta virt. eigenvalues -- 3.87505 3.87983 3.90773 3.91386 3.93200 Beta virt. eigenvalues -- 3.94520 3.95336 3.96675 3.98579 4.00374 Beta virt. eigenvalues -- 4.00665 4.02051 4.04503 4.04697 4.06224 Beta virt. eigenvalues -- 4.06380 4.07676 4.08899 4.10213 4.11621 Beta virt. eigenvalues -- 4.12325 4.14411 4.15953 4.16379 4.17867 Beta virt. eigenvalues -- 4.18909 4.21567 4.22038 4.24176 4.26226 Beta virt. eigenvalues -- 4.27084 4.29279 4.31123 4.31979 4.34180 Beta virt. eigenvalues -- 4.36983 4.38049 4.39716 4.39946 4.41339 Beta virt. eigenvalues -- 4.42734 4.44223 4.47256 4.48042 4.49204 Beta virt. eigenvalues -- 4.50462 4.51832 4.53922 4.56767 4.56942 Beta virt. eigenvalues -- 4.59240 4.60699 4.62982 4.63440 4.64448 Beta virt. eigenvalues -- 4.65723 4.68690 4.69051 4.70128 4.70816 Beta virt. eigenvalues -- 4.72968 4.74458 4.76084 4.79865 4.80552 Beta virt. eigenvalues -- 4.81472 4.82872 4.85833 4.85971 4.89084 Beta virt. eigenvalues -- 4.89864 4.91202 4.94086 4.97010 4.97728 Beta virt. eigenvalues -- 4.98745 5.00331 5.01544 5.02744 5.02824 Beta virt. eigenvalues -- 5.05226 5.06226 5.06368 5.11013 5.11585 Beta virt. eigenvalues -- 5.12581 5.15308 5.15980 5.17175 5.19001 Beta virt. eigenvalues -- 5.21340 5.22338 5.23477 5.24048 5.26547 Beta virt. eigenvalues -- 5.26967 5.30539 5.31156 5.33553 5.34807 Beta virt. eigenvalues -- 5.36631 5.38949 5.43301 5.43577 5.46044 Beta virt. eigenvalues -- 5.47093 5.50371 5.52693 5.53674 5.56113 Beta virt. eigenvalues -- 5.61559 5.63911 5.65039 5.66760 5.67851 Beta virt. eigenvalues -- 5.71772 5.73369 5.79237 5.82637 5.86022 Beta virt. eigenvalues -- 5.89881 5.92541 5.93387 5.96032 5.97330 Beta virt. eigenvalues -- 5.99746 6.00088 6.02063 6.03756 6.10344 Beta virt. eigenvalues -- 6.12979 6.18197 6.24906 6.28450 6.29643 Beta virt. eigenvalues -- 6.30921 6.35408 6.40451 6.42037 6.46369 Beta virt. eigenvalues -- 6.46675 6.50190 6.51680 6.54135 6.55500 Beta virt. eigenvalues -- 6.56728 6.58108 6.58898 6.63828 6.65915 Beta virt. eigenvalues -- 6.67152 6.68567 6.71682 6.74401 6.75305 Beta virt. eigenvalues -- 6.81326 6.82604 6.85516 6.90892 6.94640 Beta virt. eigenvalues -- 6.96331 6.97713 7.01360 7.02190 7.04097 Beta virt. eigenvalues -- 7.06821 7.08195 7.10888 7.12900 7.17608 Beta virt. eigenvalues -- 7.20714 7.25818 7.27401 7.31423 7.35073 Beta virt. eigenvalues -- 7.43600 7.44715 7.45779 7.53575 7.65118 Beta virt. eigenvalues -- 7.77502 7.81784 7.87972 7.96356 8.27706 Beta virt. eigenvalues -- 8.38453 8.42054 13.74850 15.20515 15.52695 Beta virt. eigenvalues -- 15.66598 17.29359 17.71348 17.80885 18.32651 Beta virt. eigenvalues -- 19.07563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.411128 0.321128 -0.001296 -0.031398 0.022882 -0.012944 2 C 0.321128 6.115110 0.378492 0.493539 -0.287799 -0.098383 3 H -0.001296 0.378492 0.375672 0.003060 0.009545 0.001549 4 H -0.031398 0.493539 0.003060 0.463650 -0.060779 -0.032877 5 C 0.022882 -0.287799 0.009545 -0.060779 5.804580 0.343698 6 H -0.012944 -0.098383 0.001549 -0.032877 0.343698 0.581448 7 C -0.020687 0.035080 -0.051488 -0.010795 -0.080470 -0.034370 8 H 0.008765 0.034200 0.003497 -0.003432 -0.121788 -0.028337 9 C -0.024408 -0.071641 -0.004796 0.005598 0.048203 0.005226 10 H 0.000535 0.005421 -0.000459 0.001099 0.004855 0.000028 11 H -0.009457 -0.016652 -0.006839 -0.002315 -0.068200 0.004975 12 C 0.012454 0.010146 0.000110 -0.005042 -0.017145 0.011595 13 H 0.006916 0.004843 -0.000188 -0.002973 -0.001789 -0.007621 14 H 0.002120 0.001026 0.000196 -0.000048 -0.005535 -0.004073 15 H -0.001578 -0.001284 -0.000042 -0.000114 0.011080 0.000757 16 O -0.003579 0.048548 0.006335 0.019869 -0.213528 -0.035972 17 O 0.001832 -0.015858 -0.004057 -0.004278 -0.055653 0.001856 18 H 0.000044 0.001049 -0.000238 -0.000497 0.009654 0.013347 19 O 0.000041 0.022911 0.016556 0.005288 0.114800 0.007061 20 O 0.001330 -0.011033 0.002034 -0.000595 0.017267 0.000860 7 8 9 10 11 12 1 H -0.020687 0.008765 -0.024408 0.000535 -0.009457 0.012454 2 C 0.035080 0.034200 -0.071641 0.005421 -0.016652 0.010146 3 H -0.051488 0.003497 -0.004796 -0.000459 -0.006839 0.000110 4 H -0.010795 -0.003432 0.005598 0.001099 -0.002315 -0.005042 5 C -0.080470 -0.121788 0.048203 0.004855 -0.068200 -0.017145 6 H -0.034370 -0.028337 0.005226 0.000028 0.004975 0.011595 7 C 5.828937 0.395637 -0.191933 -0.185592 -0.004472 0.031181 8 H 0.395637 0.708610 -0.264832 -0.070483 -0.002550 0.044199 9 C -0.191933 -0.264832 6.070195 0.518246 0.483041 -0.088118 10 H -0.185592 -0.070483 0.518246 0.713998 -0.106304 -0.108942 11 H -0.004472 -0.002550 0.483041 -0.106304 0.624345 -0.040475 12 C 0.031181 0.044199 -0.088118 -0.108942 -0.040475 5.871421 13 H -0.035698 0.000644 0.014583 0.005361 -0.008002 0.311400 14 H -0.013308 0.011320 0.028896 -0.014204 0.009753 0.375303 15 H -0.000830 0.000472 -0.068196 -0.016297 -0.015487 0.499626 16 O 0.028569 0.027827 -0.010321 0.001820 0.006654 0.000123 17 O 0.008731 -0.052672 0.013926 0.001812 -0.001274 -0.001151 18 H 0.015389 -0.009590 0.003382 0.000565 -0.000421 -0.000881 19 O -0.197716 -0.093655 -0.002878 0.014106 0.035227 0.004220 20 O -0.087965 0.028300 -0.010648 -0.009364 -0.003909 -0.000456 13 14 15 16 17 18 1 H 0.006916 0.002120 -0.001578 -0.003579 0.001832 0.000044 2 C 0.004843 0.001026 -0.001284 0.048548 -0.015858 0.001049 3 H -0.000188 0.000196 -0.000042 0.006335 -0.004057 -0.000238 4 H -0.002973 -0.000048 -0.000114 0.019869 -0.004278 -0.000497 5 C -0.001789 -0.005535 0.011080 -0.213528 -0.055653 0.009654 6 H -0.007621 -0.004073 0.000757 -0.035972 0.001856 0.013347 7 C -0.035698 -0.013308 -0.000830 0.028569 0.008731 0.015389 8 H 0.000644 0.011320 0.000472 0.027827 -0.052672 -0.009590 9 C 0.014583 0.028896 -0.068196 -0.010321 0.013926 0.003382 10 H 0.005361 -0.014204 -0.016297 0.001820 0.001812 0.000565 11 H -0.008002 0.009753 -0.015487 0.006654 -0.001274 -0.000421 12 C 0.311400 0.375303 0.499626 0.000123 -0.001151 -0.000881 13 H 0.396255 0.002719 -0.016360 0.001043 -0.000321 -0.000271 14 H 0.002719 0.358690 -0.007822 0.001162 -0.000537 -0.000294 15 H -0.016360 -0.007822 0.426675 -0.000735 -0.000061 -0.000070 16 O 0.001043 0.001162 -0.000735 8.825191 -0.208273 0.017280 17 O -0.000321 -0.000537 -0.000061 -0.208273 8.569549 0.167520 18 H -0.000271 -0.000294 -0.000070 0.017280 0.167520 0.538306 19 O 0.002616 0.002273 -0.000462 -0.025724 0.004790 -0.010237 20 O 0.000198 -0.001328 0.000346 -0.009656 -0.003029 -0.004432 19 20 1 H 0.000041 0.001330 2 C 0.022911 -0.011033 3 H 0.016556 0.002034 4 H 0.005288 -0.000595 5 C 0.114800 0.017267 6 H 0.007061 0.000860 7 C -0.197716 -0.087965 8 H -0.093655 0.028300 9 C -0.002878 -0.010648 10 H 0.014106 -0.009364 11 H 0.035227 -0.003909 12 C 0.004220 -0.000456 13 H 0.002616 0.000198 14 H 0.002273 -0.001328 15 H -0.000462 0.000346 16 O -0.025724 -0.009656 17 O 0.004790 -0.003029 18 H -0.010237 -0.004432 19 O 8.681849 -0.286880 20 O -0.286880 8.766170 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000271 -0.002214 -0.000467 -0.000400 -0.001599 0.000919 2 C -0.002214 0.004132 -0.000129 0.001164 -0.008981 -0.001124 3 H -0.000467 -0.000129 -0.000147 0.000640 -0.003727 -0.000335 4 H -0.000400 0.001164 0.000640 0.003356 -0.004475 -0.001724 5 C -0.001599 -0.008981 -0.003727 -0.004475 0.017604 0.006507 6 H 0.000919 -0.001124 -0.000335 -0.001724 0.006507 0.004001 7 C 0.002966 0.001414 0.003132 0.001005 0.018856 -0.003488 8 H 0.000033 0.006299 0.001431 0.000671 -0.019930 -0.005783 9 C 0.001365 -0.001685 -0.000822 0.000437 0.016453 0.003155 10 H 0.000280 -0.002076 -0.000974 0.000013 0.001327 0.002236 11 H -0.000151 0.003832 0.001473 0.000193 0.004630 -0.001404 12 C -0.000598 -0.000808 -0.000229 -0.000206 -0.002465 0.000123 13 H -0.000136 -0.000809 -0.000214 -0.000155 -0.000529 0.000493 14 H 0.000010 -0.000026 0.000010 0.000023 -0.000143 0.000068 15 H -0.000074 0.000065 0.000034 -0.000023 -0.000137 -0.000185 16 O 0.000164 -0.001359 0.000461 -0.000872 0.003320 0.000210 17 O 0.000015 0.000127 -0.000007 0.000094 -0.002393 -0.000516 18 H -0.000059 -0.000445 -0.000156 -0.000067 0.002269 0.000503 19 O -0.000781 0.007453 0.002523 0.001197 -0.023585 -0.001870 20 O -0.000141 -0.005167 -0.001759 -0.000802 0.004582 0.001069 7 8 9 10 11 12 1 H 0.002966 0.000033 0.001365 0.000280 -0.000151 -0.000598 2 C 0.001414 0.006299 -0.001685 -0.002076 0.003832 -0.000808 3 H 0.003132 0.001431 -0.000822 -0.000974 0.001473 -0.000229 4 H 0.001005 0.000671 0.000437 0.000013 0.000193 -0.000206 5 C 0.018856 -0.019930 0.016453 0.001327 0.004630 -0.002465 6 H -0.003488 -0.005783 0.003155 0.002236 -0.001404 0.000123 7 C 0.079463 0.033694 -0.074565 -0.102708 0.036767 0.000936 8 H 0.033694 0.099722 -0.058997 -0.039233 0.007923 0.000546 9 C -0.074565 -0.058997 0.072305 0.059850 -0.037244 0.002404 10 H -0.102708 -0.039233 0.059850 0.095555 -0.028271 -0.001514 11 H 0.036767 0.007923 -0.037244 -0.028271 0.005690 0.007631 12 C 0.000936 0.000546 0.002404 -0.001514 0.007631 -0.004094 13 H -0.003042 -0.001886 0.004711 0.003540 -0.000934 -0.001383 14 H -0.000198 0.000341 -0.000076 0.000385 -0.000294 0.000184 15 H 0.004980 0.001248 -0.001731 -0.006950 0.003486 -0.000532 16 O -0.005107 -0.002761 0.000975 0.000730 -0.000732 0.000275 17 O 0.002225 0.001936 -0.000309 -0.000253 0.000172 -0.000165 18 H -0.000042 -0.003311 0.000748 0.000097 0.000116 0.000002 19 O -0.031010 -0.023631 0.024987 0.029434 -0.005103 0.000213 20 O 0.009250 0.013042 -0.009484 -0.005340 0.000397 0.000025 13 14 15 16 17 18 1 H -0.000136 0.000010 -0.000074 0.000164 0.000015 -0.000059 2 C -0.000809 -0.000026 0.000065 -0.001359 0.000127 -0.000445 3 H -0.000214 0.000010 0.000034 0.000461 -0.000007 -0.000156 4 H -0.000155 0.000023 -0.000023 -0.000872 0.000094 -0.000067 5 C -0.000529 -0.000143 -0.000137 0.003320 -0.002393 0.002269 6 H 0.000493 0.000068 -0.000185 0.000210 -0.000516 0.000503 7 C -0.003042 -0.000198 0.004980 -0.005107 0.002225 -0.000042 8 H -0.001886 0.000341 0.001248 -0.002761 0.001936 -0.003311 9 C 0.004711 -0.000076 -0.001731 0.000975 -0.000309 0.000748 10 H 0.003540 0.000385 -0.006950 0.000730 -0.000253 0.000097 11 H -0.000934 -0.000294 0.003486 -0.000732 0.000172 0.000116 12 C -0.001383 0.000184 -0.000532 0.000275 -0.000165 0.000002 13 H 0.000613 0.000217 -0.001132 0.000193 -0.000066 0.000006 14 H 0.000217 -0.000206 -0.000004 0.000028 -0.000011 -0.000033 15 H -0.001132 -0.000004 0.001290 -0.000022 0.000002 0.000007 16 O 0.000193 0.000028 -0.000022 0.008907 0.000028 -0.000129 17 O -0.000066 -0.000011 0.000002 0.000028 -0.000915 -0.000701 18 H 0.000006 -0.000033 0.000007 -0.000129 -0.000701 0.001390 19 O 0.000229 -0.000160 -0.000327 0.002814 -0.000032 -0.001409 20 O -0.000005 0.000082 0.000010 0.000296 -0.001207 0.000804 19 20 1 H -0.000781 -0.000141 2 C 0.007453 -0.005167 3 H 0.002523 -0.001759 4 H 0.001197 -0.000802 5 C -0.023585 0.004582 6 H -0.001870 0.001069 7 C -0.031010 0.009250 8 H -0.023631 0.013042 9 C 0.024987 -0.009484 10 H 0.029434 -0.005340 11 H -0.005103 0.000397 12 C 0.000213 0.000025 13 H 0.000229 -0.000005 14 H -0.000160 0.000082 15 H -0.000327 0.000010 16 O 0.002814 0.000296 17 O -0.000032 -0.001207 18 H -0.001409 0.000804 19 O 0.477788 -0.161266 20 O -0.161266 0.849883 Mulliken charges and spin densities: 1 2 1 H 0.316173 -0.000596 2 C -0.968842 -0.000338 3 H 0.272354 0.000738 4 H 0.163040 0.000070 5 C 0.526122 0.007585 6 H 0.282179 0.002855 7 C 0.571799 -0.025472 8 H 0.383868 0.011355 9 C -0.453525 0.002477 10 H 0.243799 0.006129 11 H 0.122361 -0.001823 12 C -0.909566 0.000345 13 H 0.326645 -0.000289 14 H 0.253690 0.000196 15 H 0.190383 0.000006 16 O -0.476634 0.007417 17 O -0.422852 -0.001978 18 H 0.260397 -0.000409 19 O -0.294185 0.297464 20 O -0.387209 0.694267 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.217274 -0.000125 5 C 0.808301 0.010440 7 C 0.955668 -0.014118 9 C -0.087365 0.006783 12 C -0.138847 0.000258 16 O -0.476634 0.007417 17 O -0.162455 -0.002387 19 O -0.294185 0.297464 20 O -0.387209 0.694267 APT charges: 1 1 H 0.004922 2 C -0.004182 3 H 0.018679 4 H 0.015712 5 C 0.405116 6 H -0.039736 7 C 0.298466 8 H -0.013260 9 C 0.074101 10 H -0.020684 11 H -0.010430 12 C 0.057390 13 H -0.008097 14 H -0.006955 15 H -0.011815 16 O -0.326789 17 O -0.310215 18 H 0.285448 19 O -0.288606 20 O -0.119065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.035131 5 C 0.365380 7 C 0.285206 9 C 0.042987 12 C 0.030523 16 O -0.326789 17 O -0.024768 19 O -0.288606 20 O -0.119065 Electronic spatial extent (au): = 1283.0911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7503 Y= -0.3211 Z= -0.2880 Tot= 3.7750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0594 YY= -56.7999 ZZ= -55.0985 XY= 1.4781 XZ= 0.2556 YZ= -4.3466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0734 YY= -0.8140 ZZ= 0.8874 XY= 1.4781 XZ= 0.2556 YZ= -4.3466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0639 YYY= -1.8054 ZZZ= 1.3832 XYY= -1.4872 XXY= 10.3682 XXZ= -0.9876 XZZ= 3.6445 YZZ= 3.3954 YYZ= -2.5685 XYZ= -5.3910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.4139 YYYY= -459.1693 ZZZZ= -296.5023 XXXY= 14.3326 XXXZ= -10.8989 YYYX= -9.2021 YYYZ= -1.8158 ZZZX= -3.0027 ZZZY= 0.7219 XXYY= -229.2024 XXZZ= -195.9945 YYZZ= -127.9320 XXYZ= -10.9269 YYXZ= -3.7703 ZZXY= 5.6156 N-N= 5.148999451984D+02 E-N=-2.196430761520D+03 KE= 4.950162087390D+02 Exact polarizability: 92.091 5.612 79.021 -1.917 -2.028 76.100 Approx polarizability: 92.576 5.953 84.268 -4.339 -1.737 86.199 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07201 0.02570 0.02402 2 C(13) 0.00005 0.06055 0.02161 0.02020 3 H(1) -0.00002 -0.09287 -0.03314 -0.03098 4 H(1) -0.00001 -0.04300 -0.01534 -0.01434 5 C(13) 0.00966 10.86006 3.87514 3.62253 6 H(1) 0.00134 5.98497 2.13559 1.99637 7 C(13) -0.01014 -11.39717 -4.06679 -3.80169 8 H(1) 0.00207 9.27395 3.30918 3.09346 9 C(13) 0.00213 2.39229 0.85363 0.79798 10 H(1) -0.00012 -0.55125 -0.19670 -0.18388 11 H(1) -0.00015 -0.66798 -0.23835 -0.22281 12 C(13) 0.00016 0.17494 0.06242 0.05835 13 H(1) 0.00002 0.07495 0.02674 0.02500 14 H(1) 0.00006 0.27594 0.09846 0.09204 15 H(1) 0.00005 0.21377 0.07628 0.07131 16 O(17) 0.00082 -0.49794 -0.17768 -0.16609 17 O(17) 0.00017 -0.10003 -0.03569 -0.03337 18 H(1) 0.00021 0.91817 0.32763 0.30627 19 O(17) 0.04150 -25.15884 -8.97730 -8.39209 20 O(17) 0.04121 -24.98312 -8.91460 -8.33347 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000351 0.002092 -0.001740 2 Atom -0.002632 0.005562 -0.002930 3 Atom -0.004205 0.004670 -0.000465 4 Atom -0.001771 0.003211 -0.001440 5 Atom -0.012794 0.029186 -0.016392 6 Atom -0.002148 0.002999 -0.000851 7 Atom 0.002338 0.003913 -0.006250 8 Atom -0.001919 -0.005494 0.007413 9 Atom 0.010775 -0.004527 -0.006248 10 Atom 0.008946 -0.004698 -0.004248 11 Atom 0.006649 -0.002686 -0.003964 12 Atom 0.002292 -0.000861 -0.001431 13 Atom 0.001044 0.000132 -0.001176 14 Atom 0.000961 -0.000901 -0.000060 15 Atom 0.001635 -0.000741 -0.000894 16 Atom -0.024902 0.042060 -0.017158 17 Atom -0.000297 -0.002769 0.003067 18 Atom -0.005884 -0.000267 0.006150 19 Atom -0.383513 0.695358 -0.311845 20 Atom -0.662797 1.251565 -0.588767 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002815 -0.001001 -0.001268 2 Atom 0.003035 -0.000478 -0.001868 3 Atom 0.002280 -0.001569 -0.006352 4 Atom 0.000729 -0.000153 -0.001339 5 Atom -0.005474 -0.000439 0.005180 6 Atom 0.002645 0.001988 0.003134 7 Atom 0.007724 0.007322 0.010516 8 Atom 0.005946 0.010322 0.009638 9 Atom 0.006893 0.001116 0.000483 10 Atom -0.000733 0.003598 -0.000151 11 Atom 0.004184 -0.001889 -0.000882 12 Atom 0.001915 0.001266 0.000517 13 Atom 0.001834 0.000804 0.000647 14 Atom 0.001256 0.001906 0.000937 15 Atom 0.000891 0.000765 0.000242 16 Atom -0.002841 -0.002132 0.020398 17 Atom -0.001206 0.000741 0.005402 18 Atom -0.006741 -0.008363 0.012687 19 Atom -0.824487 0.517301 -0.857282 20 Atom -1.534805 0.871513 -1.549540 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.238 -0.442 -0.413 0.7169 -0.2732 0.6414 1 H(1) Bbb -0.0020 -1.090 -0.389 -0.364 -0.4469 0.5260 0.7236 Bcc 0.0044 2.328 0.831 0.777 0.5350 0.8054 -0.2550 Baa -0.0037 -0.494 -0.176 -0.165 0.8782 -0.3536 -0.3221 2 C(13) Bbb -0.0033 -0.438 -0.156 -0.146 0.3681 0.0697 0.9272 Bcc 0.0069 0.931 0.332 0.311 0.3053 0.9328 -0.1914 Baa -0.0048 -2.552 -0.911 -0.851 0.7831 0.2055 0.5869 3 H(1) Bbb -0.0047 -2.524 -0.900 -0.842 -0.5896 0.5455 0.5956 Bcc 0.0095 5.075 1.811 1.693 0.1978 0.8125 -0.5484 Baa -0.0019 -1.009 -0.360 -0.336 0.9078 -0.2230 -0.3551 4 H(1) Bbb -0.0018 -0.950 -0.339 -0.317 0.3969 0.1833 0.8994 Bcc 0.0037 1.958 0.699 0.653 0.1355 0.9574 -0.2549 Baa -0.0170 -2.279 -0.813 -0.760 -0.0491 -0.1171 0.9919 5 C(13) Bbb -0.0135 -1.809 -0.646 -0.603 0.9908 0.1195 0.0631 Bcc 0.0305 4.088 1.459 1.364 -0.1259 0.9859 0.1102 Baa -0.0036 -1.934 -0.690 -0.645 0.8631 -0.1116 -0.4926 6 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 0.3420 -0.5884 0.7327 Bcc 0.0061 3.236 1.155 1.079 0.3716 0.8008 0.4697 Baa -0.0132 -1.778 -0.634 -0.593 -0.1866 -0.4509 0.8728 7 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 0.8032 -0.5816 -0.1287 Bcc 0.0177 2.372 0.846 0.791 0.5657 0.6771 0.4707 Baa -0.0107 -5.706 -2.036 -1.903 -0.1413 0.9050 -0.4012 8 H(1) Bbb -0.0086 -4.567 -1.630 -1.523 0.8601 -0.0884 -0.5024 Bcc 0.0193 10.273 3.666 3.427 0.4902 0.4160 0.7659 Baa -0.0072 -0.963 -0.344 -0.321 -0.3546 0.9331 -0.0590 9 C(13) Bbb -0.0063 -0.848 -0.303 -0.283 -0.0784 0.0332 0.9964 Bcc 0.0135 1.811 0.646 0.604 0.9317 0.3580 0.0614 Baa -0.0052 -2.758 -0.984 -0.920 -0.2501 -0.0792 0.9650 10 H(1) Bbb -0.0047 -2.526 -0.901 -0.842 0.0298 0.9955 0.0894 Bcc 0.0099 5.283 1.885 1.762 0.9678 -0.0511 0.2466 Baa -0.0044 -2.371 -0.846 -0.791 -0.1326 0.6780 0.7230 11 H(1) Bbb -0.0042 -2.214 -0.790 -0.739 0.3669 -0.6441 0.6712 Bcc 0.0086 4.586 1.636 1.530 0.9208 0.3543 -0.1634 Baa -0.0019 -0.249 -0.089 -0.083 -0.4464 0.4596 0.7678 12 C(13) Bbb -0.0017 -0.230 -0.082 -0.077 -0.1926 0.7886 -0.5840 Bcc 0.0036 0.479 0.171 0.160 0.8739 0.4086 0.2635 Baa -0.0014 -0.773 -0.276 -0.258 -0.1384 -0.2335 0.9625 13 H(1) Bbb -0.0013 -0.694 -0.248 -0.231 -0.6333 0.7680 0.0952 Bcc 0.0027 1.467 0.523 0.489 0.7614 0.5964 0.2542 Baa -0.0015 -0.823 -0.294 -0.275 -0.6365 0.6577 0.4028 14 H(1) Bbb -0.0015 -0.802 -0.286 -0.267 -0.2226 -0.6567 0.7205 Bcc 0.0030 1.625 0.580 0.542 0.7384 0.3689 0.5645 Baa -0.0011 -0.591 -0.211 -0.197 -0.2910 0.0774 0.9536 15 H(1) Bbb -0.0010 -0.553 -0.197 -0.184 -0.2709 0.9492 -0.1597 Bcc 0.0021 1.144 0.408 0.382 0.9176 0.3049 0.2553 Baa -0.0257 1.860 0.664 0.620 0.8782 -0.1037 0.4669 16 O(17) Bbb -0.0229 1.654 0.590 0.552 -0.4761 -0.2825 0.8328 Bcc 0.0486 -3.514 -1.254 -1.172 -0.0455 0.9536 0.2975 Baa -0.0063 0.458 0.163 0.153 0.2286 0.8359 -0.4989 17 O(17) Bbb 0.0000 -0.003 -0.001 -0.001 0.9735 -0.1978 0.1146 Bcc 0.0063 -0.455 -0.162 -0.152 0.0029 0.5119 0.8590 Baa -0.0104 -5.541 -1.977 -1.848 0.7609 0.6401 -0.1062 18 H(1) Bbb -0.0100 -5.351 -1.909 -1.785 0.5273 -0.5146 0.6761 Bcc 0.0204 10.892 3.887 3.633 -0.3781 0.5705 0.7291 Baa -0.8678 62.795 22.407 20.946 0.7935 0.0882 -0.6022 19 O(17) Bbb -0.7832 56.673 20.222 18.904 0.4294 0.6201 0.6566 Bcc 1.6510 -119.468 -42.629 -39.850 -0.4314 0.7795 -0.4541 Baa -1.5164 109.723 39.152 36.600 0.8997 0.3959 -0.1840 20 O(17) Bbb -1.4707 106.419 37.973 35.498 -0.0322 0.4806 0.8763 Bcc 2.9871 -216.142 -77.125 -72.097 -0.4353 0.7825 -0.4452 --------------------------------------------------------------------------------- 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 --- -9.6799 -6.4442 -0.0008 0.0002 0.0008 2.3153 Low frequencies --- 86.9794 100.7301 135.0423 Diagonal vibrational polarizability: 24.5347420 6.2464907 8.8570378 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 -- 86.9542 100.7015 135.0388 Red. masses -- 4.2362 2.8232 3.7931 Frc consts -- 0.0189 0.0169 0.0408 IR Inten -- 1.3859 0.5962 2.0579 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.21 0.34 0.07 -0.15 0.04 0.08 -0.15 -0.01 2 6 0.17 0.15 0.18 0.06 -0.06 0.06 0.06 0.07 0.05 3 1 0.31 0.20 0.07 -0.01 -0.03 0.06 -0.13 0.22 0.01 4 1 0.13 0.13 0.19 0.14 -0.02 0.07 0.25 0.18 0.17 5 6 0.00 0.02 0.08 0.02 -0.05 0.06 0.02 0.00 0.01 6 1 -0.12 -0.04 0.18 0.03 -0.06 0.07 0.05 -0.06 0.04 7 6 0.01 0.01 0.04 -0.01 -0.06 0.06 -0.06 -0.03 -0.05 8 1 0.07 0.00 0.05 -0.05 -0.06 0.05 -0.14 -0.07 -0.09 9 6 -0.01 -0.01 -0.09 -0.01 -0.07 0.09 -0.05 -0.08 0.06 10 1 -0.01 -0.01 -0.11 0.03 -0.02 0.34 -0.06 -0.05 0.23 11 1 -0.11 -0.01 -0.11 -0.05 -0.32 0.03 0.01 -0.24 0.04 12 6 0.09 -0.02 -0.17 0.00 0.19 -0.16 -0.11 0.08 -0.03 13 1 0.01 -0.01 -0.11 0.03 0.12 -0.48 0.02 0.03 -0.32 14 1 0.25 -0.07 -0.14 0.00 0.51 -0.12 -0.29 0.37 -0.04 15 1 0.08 0.03 -0.34 0.00 0.13 -0.09 -0.11 -0.05 0.20 16 8 -0.01 -0.03 -0.11 0.03 0.00 0.03 0.02 0.06 0.02 17 8 -0.17 -0.04 -0.16 -0.02 -0.05 0.00 0.05 0.12 0.06 18 1 -0.04 -0.07 -0.17 -0.05 -0.03 -0.06 -0.07 0.14 0.11 19 8 -0.06 0.01 0.07 0.02 -0.04 0.02 -0.06 0.06 -0.14 20 8 0.01 -0.07 0.18 -0.09 0.11 -0.14 0.12 -0.29 0.02 4 5 6 A A A Frequencies -- 175.4626 195.0093 207.9249 Red. masses -- 3.6388 3.1396 1.4082 Frc consts -- 0.0660 0.0703 0.0359 IR Inten -- 7.3042 0.6141 0.4028 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.14 -0.23 -0.11 -0.27 -0.20 0.01 0.38 0.22 2 6 -0.03 0.03 -0.09 -0.12 -0.06 -0.03 0.05 -0.09 -0.01 3 1 -0.24 0.06 -0.03 -0.36 -0.04 0.06 0.53 -0.38 0.02 4 1 0.11 0.10 -0.05 0.04 0.02 -0.01 -0.36 -0.32 -0.30 5 6 0.05 0.09 -0.04 -0.03 0.05 0.04 0.01 0.02 0.02 6 1 0.13 0.11 -0.09 0.00 0.10 -0.02 0.04 0.03 0.00 7 6 -0.02 0.08 0.00 -0.02 0.06 0.09 -0.03 0.01 0.03 8 1 -0.05 0.15 0.01 -0.09 0.05 0.06 -0.05 -0.02 0.01 9 6 -0.03 -0.04 0.06 -0.02 -0.04 0.10 -0.03 0.01 0.01 10 1 -0.12 -0.04 0.16 -0.13 -0.06 0.14 -0.03 0.01 -0.01 11 1 0.03 -0.15 0.05 -0.06 -0.15 0.06 -0.07 0.02 0.00 12 6 -0.01 -0.02 0.02 0.20 -0.10 -0.06 -0.01 0.01 -0.02 13 1 0.21 -0.05 -0.20 0.17 -0.09 0.02 -0.03 0.01 0.01 14 1 -0.19 0.22 0.01 0.47 -0.15 0.00 0.06 -0.01 -0.01 15 1 -0.03 -0.23 0.23 0.17 -0.13 -0.34 -0.01 0.03 -0.09 16 8 0.05 0.13 0.04 -0.04 0.08 0.03 0.01 0.07 0.04 17 8 0.06 -0.30 -0.10 -0.14 0.04 -0.01 0.01 -0.03 0.01 18 1 0.15 -0.26 -0.39 -0.16 0.06 -0.06 -0.03 0.00 -0.06 19 8 -0.07 0.08 0.03 0.08 0.07 0.00 -0.03 0.05 -0.03 20 8 -0.01 -0.01 0.10 0.10 -0.08 -0.10 0.01 -0.06 -0.03 7 8 9 A A A Frequencies -- 235.0927 253.6692 273.8864 Red. masses -- 1.9526 2.1553 3.1491 Frc consts -- 0.0636 0.0817 0.1392 IR Inten -- 1.7064 0.8254 5.3820 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.25 -0.09 -0.07 0.20 0.03 -0.05 0.49 0.14 2 6 0.04 -0.03 0.00 -0.05 0.04 0.02 -0.03 0.23 -0.02 3 1 -0.17 0.07 0.01 0.05 0.00 0.01 0.24 0.24 -0.15 4 1 0.24 0.08 0.08 -0.19 -0.03 0.03 -0.25 0.12 0.04 5 6 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.05 0.05 -0.10 6 1 0.11 -0.06 0.00 0.09 -0.07 0.01 -0.07 0.02 -0.06 7 6 -0.03 -0.04 0.00 0.02 -0.03 -0.02 -0.06 0.04 0.01 8 1 0.00 -0.03 0.01 0.09 -0.01 0.01 -0.14 0.19 0.04 9 6 -0.02 0.06 -0.04 0.02 0.04 -0.08 -0.07 -0.07 0.12 10 1 0.07 0.07 -0.12 0.03 0.03 -0.18 -0.15 -0.06 0.26 11 1 -0.06 0.16 -0.03 0.00 0.14 -0.07 -0.04 -0.22 0.09 12 6 -0.07 0.05 0.01 0.01 -0.04 0.00 0.03 -0.03 -0.02 13 1 -0.40 0.09 0.33 0.40 -0.05 -0.26 -0.07 -0.03 0.02 14 1 0.21 -0.32 0.03 -0.37 0.26 -0.06 0.25 -0.07 0.03 15 1 -0.02 0.38 -0.30 -0.03 -0.38 0.39 0.03 0.03 -0.24 16 8 0.04 0.16 0.05 0.01 0.13 0.05 -0.04 0.00 -0.04 17 8 0.01 -0.02 -0.02 -0.09 0.04 -0.02 0.16 -0.01 0.02 18 1 -0.03 0.01 -0.17 -0.07 0.05 -0.10 0.05 0.01 0.02 19 8 0.01 -0.11 0.03 0.08 -0.15 0.06 0.06 -0.14 0.09 20 8 -0.03 -0.07 -0.03 0.01 -0.02 -0.02 -0.03 -0.05 -0.07 10 11 12 A A A Frequencies -- 331.9573 408.6604 414.2132 Red. masses -- 2.4736 4.0395 4.0537 Frc consts -- 0.1606 0.3975 0.4098 IR Inten -- 2.4914 1.0951 9.4721 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.38 0.11 -0.06 0.10 -0.06 -0.19 0.16 -0.29 2 6 0.15 -0.07 0.01 -0.05 0.01 0.01 -0.14 0.01 0.04 3 1 0.06 -0.01 -0.01 -0.08 0.07 -0.02 -0.33 -0.05 0.17 4 1 0.45 0.07 -0.09 -0.12 -0.01 0.14 -0.32 -0.07 0.18 5 6 -0.09 0.04 -0.01 0.03 -0.08 -0.01 0.14 0.03 0.11 6 1 -0.14 0.08 -0.01 0.08 -0.11 0.00 0.06 0.11 0.09 7 6 -0.07 0.07 0.07 -0.03 -0.07 -0.01 0.01 0.01 0.19 8 1 -0.02 0.08 0.08 -0.07 -0.11 -0.04 0.05 0.03 0.21 9 6 -0.09 0.14 -0.05 0.08 0.16 0.09 -0.07 0.01 -0.06 10 1 -0.09 0.11 -0.23 0.21 0.17 -0.03 0.02 0.00 -0.26 11 1 -0.18 0.26 -0.05 0.09 0.28 0.12 -0.27 0.20 -0.07 12 6 0.04 -0.03 -0.02 0.26 0.11 0.10 -0.10 -0.02 -0.04 13 1 0.33 -0.01 -0.07 0.47 0.12 0.08 -0.09 -0.02 -0.05 14 1 -0.10 0.09 -0.04 0.34 0.18 0.13 -0.19 -0.01 -0.05 15 1 -0.02 -0.31 0.10 0.20 -0.14 0.01 -0.10 -0.02 0.05 16 8 -0.09 -0.04 -0.03 0.05 -0.01 -0.03 0.18 -0.10 -0.09 17 8 0.10 -0.03 0.05 0.04 0.01 -0.04 0.09 0.05 -0.10 18 1 0.03 -0.02 0.07 -0.11 0.05 -0.05 -0.10 0.08 -0.05 19 8 0.01 0.01 0.07 -0.20 -0.03 -0.08 -0.01 0.09 0.14 20 8 -0.02 -0.05 -0.08 -0.18 -0.10 -0.01 -0.03 -0.09 -0.12 13 14 15 A A A Frequencies -- 514.5374 540.0963 570.2430 Red. masses -- 4.6316 1.1668 3.0930 Frc consts -- 0.7225 0.2005 0.5926 IR Inten -- 5.5302 119.7359 7.7638 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.03 0.09 -0.01 -0.02 -0.01 -0.04 -0.14 0.13 2 6 -0.11 -0.10 0.18 -0.01 0.00 0.01 -0.05 -0.04 0.10 3 1 -0.16 -0.09 0.19 -0.02 -0.05 0.05 -0.04 -0.16 0.19 4 1 -0.19 -0.13 0.25 0.00 -0.01 -0.05 0.01 -0.04 -0.09 5 6 -0.11 -0.11 0.07 0.00 0.05 0.03 -0.12 0.08 0.07 6 1 -0.15 -0.21 0.17 -0.02 0.04 0.04 -0.25 0.09 0.12 7 6 -0.09 -0.11 0.01 0.02 0.02 -0.01 0.11 0.03 -0.01 8 1 -0.14 -0.28 -0.06 0.09 0.00 0.01 0.26 0.01 0.02 9 6 -0.11 0.05 0.06 0.03 -0.02 -0.01 0.21 -0.11 -0.08 10 1 -0.07 0.04 -0.02 0.01 -0.01 0.03 0.12 -0.10 0.10 11 1 -0.17 0.10 0.05 0.06 -0.05 -0.01 0.32 -0.24 -0.08 12 6 0.01 -0.02 -0.02 0.01 0.00 0.01 0.03 0.00 0.02 13 1 0.12 -0.01 -0.04 -0.02 0.00 0.01 -0.16 -0.02 0.01 14 1 0.10 0.05 0.02 -0.01 0.00 0.00 -0.15 -0.05 -0.03 15 1 -0.04 -0.16 -0.12 0.01 0.03 0.03 0.10 0.22 0.22 16 8 -0.06 0.13 -0.12 -0.01 0.01 0.00 -0.13 0.09 -0.07 17 8 0.20 0.02 -0.14 -0.03 0.03 -0.02 0.12 0.00 -0.03 18 1 0.44 -0.04 -0.07 0.92 -0.25 0.23 -0.39 0.15 -0.18 19 8 0.08 -0.02 -0.11 -0.02 -0.01 0.01 -0.05 0.02 0.05 20 8 0.12 0.12 0.11 -0.04 -0.04 -0.04 -0.06 -0.06 -0.04 16 17 18 A A A Frequencies -- 639.3389 766.1264 853.9666 Red. masses -- 3.1906 1.7010 1.5676 Frc consts -- 0.7684 0.5882 0.6735 IR Inten -- 12.1112 4.1180 2.0447 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.17 -0.07 0.02 0.00 -0.19 0.02 0.08 -0.27 2 6 -0.02 -0.03 0.09 0.03 0.06 -0.06 0.04 0.06 -0.08 3 1 -0.11 -0.37 0.39 -0.05 -0.11 0.10 -0.07 -0.04 0.04 4 1 -0.01 -0.07 -0.28 0.04 0.05 -0.27 -0.04 0.02 -0.15 5 6 0.05 0.19 0.13 0.01 0.13 0.06 0.02 0.04 0.06 6 1 0.00 0.10 0.23 -0.11 0.15 0.10 -0.08 0.05 0.10 7 6 -0.03 0.16 -0.18 0.01 -0.07 0.07 0.00 -0.10 0.10 8 1 -0.08 0.14 -0.20 -0.14 -0.16 0.00 0.02 -0.24 0.05 9 6 -0.07 0.06 0.01 0.02 -0.07 0.05 0.00 0.04 -0.04 10 1 -0.24 0.06 0.26 0.18 -0.12 -0.47 0.14 0.14 0.36 11 1 0.13 -0.19 0.01 -0.14 0.44 0.11 -0.15 -0.36 -0.14 12 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.03 -0.03 13 1 0.09 0.03 0.09 -0.16 -0.10 -0.28 0.20 0.14 0.36 14 1 0.07 -0.06 0.01 0.10 0.26 0.07 -0.20 -0.34 -0.13 15 1 -0.04 -0.11 -0.10 0.04 0.14 -0.04 -0.02 -0.17 0.14 16 8 0.09 -0.09 -0.01 -0.04 0.00 -0.02 -0.04 0.01 -0.03 17 8 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 18 1 -0.21 0.06 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 -0.16 -0.07 0.00 -0.06 -0.07 0.00 -0.02 -0.04 20 8 -0.02 0.01 0.03 0.00 0.02 0.02 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 922.3306 945.0580 958.4753 Red. masses -- 1.9903 2.3561 1.9653 Frc consts -- 0.9976 1.2398 1.0638 IR Inten -- 6.0572 10.2865 10.0616 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.20 0.58 -0.01 0.24 -0.18 0.00 0.02 0.09 2 6 -0.10 -0.01 -0.01 0.06 -0.09 0.05 -0.01 -0.01 -0.02 3 1 0.24 0.13 -0.26 -0.13 0.15 -0.06 0.05 0.09 -0.12 4 1 0.23 0.15 -0.10 -0.19 -0.16 0.55 0.03 0.02 0.09 5 6 -0.11 0.05 0.00 0.09 -0.02 -0.04 -0.01 0.01 0.01 6 1 0.04 0.26 -0.23 0.00 0.20 -0.17 -0.06 0.19 -0.10 7 6 0.01 0.02 0.11 0.06 0.17 0.12 0.18 0.02 0.06 8 1 -0.10 -0.07 0.05 -0.09 0.13 0.06 0.37 -0.12 0.06 9 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.08 0.08 10 1 0.05 -0.01 -0.01 -0.21 -0.05 -0.04 0.08 0.12 0.17 11 1 -0.21 -0.07 -0.07 -0.19 -0.03 -0.05 0.26 0.11 0.14 12 6 0.03 0.01 -0.02 0.04 -0.02 -0.02 -0.15 -0.06 -0.04 13 1 -0.05 0.02 0.10 -0.20 -0.04 -0.01 0.13 -0.05 -0.14 14 1 -0.17 -0.11 -0.08 -0.20 -0.04 -0.08 0.21 0.03 0.06 15 1 0.08 0.10 0.19 0.12 0.23 0.23 -0.27 -0.39 -0.45 16 8 0.11 -0.04 0.08 -0.07 0.02 -0.05 -0.02 0.01 0.00 17 8 0.01 0.03 -0.08 -0.01 -0.02 0.05 0.00 0.00 0.00 18 1 0.01 0.02 -0.04 0.00 -0.02 0.01 -0.03 0.02 -0.03 19 8 -0.01 -0.05 -0.08 -0.03 -0.09 -0.12 -0.02 -0.03 -0.05 20 8 0.00 0.01 0.02 -0.01 0.01 0.02 -0.02 -0.01 0.00 22 23 24 A A A Frequencies -- 1024.9994 1052.9082 1065.7619 Red. masses -- 3.7173 2.0296 2.2327 Frc consts -- 2.3010 1.3257 1.4942 IR Inten -- 5.0070 0.5373 0.8223 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.17 -0.47 0.00 -0.04 -0.02 0.01 -0.15 -0.08 2 6 0.10 0.04 -0.10 0.01 -0.01 0.08 -0.01 0.09 -0.02 3 1 -0.09 0.04 -0.03 -0.05 -0.12 0.19 0.02 -0.18 0.17 4 1 -0.09 -0.04 -0.05 -0.03 -0.04 0.00 0.04 0.07 -0.40 5 6 -0.05 -0.10 0.09 0.08 0.03 -0.10 -0.07 -0.13 0.00 6 1 -0.12 -0.23 0.23 0.08 -0.04 -0.05 -0.10 -0.40 0.24 7 6 0.02 0.07 0.03 -0.02 0.00 -0.02 0.01 0.06 0.04 8 1 0.24 -0.13 0.02 -0.45 0.31 -0.03 -0.07 0.10 0.04 9 6 -0.02 0.04 -0.02 0.10 0.01 0.10 0.07 0.13 0.10 10 1 -0.40 -0.03 0.05 0.52 0.08 -0.04 -0.09 0.09 0.09 11 1 0.11 -0.07 -0.01 -0.13 0.19 0.08 0.05 0.08 0.09 12 6 0.03 -0.03 0.02 -0.05 -0.02 -0.11 0.00 -0.11 -0.10 13 1 -0.20 -0.10 -0.16 0.07 0.04 0.13 -0.32 -0.16 -0.15 14 1 -0.01 0.14 0.03 -0.18 -0.28 -0.17 -0.29 -0.08 -0.17 15 1 0.09 0.20 0.06 -0.07 -0.18 0.02 0.09 0.18 0.16 16 8 -0.09 -0.08 0.25 -0.09 -0.03 0.10 0.08 0.03 -0.06 17 8 0.07 0.07 -0.23 0.02 0.02 -0.08 -0.02 -0.02 0.06 18 1 -0.07 0.05 0.05 0.00 0.00 0.07 0.05 -0.01 -0.04 19 8 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.02 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 25 26 27 A A A Frequencies -- 1095.4329 1169.3785 1189.4209 Red. masses -- 2.1203 2.2873 2.3066 Frc consts -- 1.4990 1.8428 1.9227 IR Inten -- 15.9887 8.7908 0.1454 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.24 0.03 -0.02 -0.16 0.24 0.02 -0.08 -0.11 2 6 -0.04 0.08 0.06 -0.07 0.02 0.05 0.03 0.05 0.08 3 1 0.03 -0.28 0.31 0.12 -0.11 0.09 -0.10 -0.19 0.31 4 1 0.06 0.07 -0.41 0.12 0.09 -0.13 -0.10 -0.04 -0.12 5 6 0.05 -0.09 -0.10 0.18 0.06 -0.06 -0.02 0.00 -0.12 6 1 -0.03 -0.26 0.07 0.30 0.18 -0.23 0.10 0.07 -0.24 7 6 0.17 0.04 0.05 0.03 -0.14 -0.02 -0.14 -0.01 0.16 8 1 0.12 0.29 0.12 0.22 -0.23 0.00 -0.17 0.05 0.17 9 6 -0.11 -0.08 -0.03 -0.07 0.13 0.02 0.09 0.04 -0.15 10 1 -0.11 -0.10 -0.13 -0.30 0.10 0.16 0.05 0.08 0.20 11 1 -0.39 -0.04 -0.09 0.01 -0.12 -0.01 0.44 -0.20 -0.11 12 6 0.01 0.08 0.06 0.05 -0.08 0.00 -0.05 -0.04 0.07 13 1 0.18 0.12 0.14 -0.30 -0.15 -0.17 0.03 -0.09 -0.23 14 1 0.12 0.02 0.08 -0.15 0.14 -0.02 0.24 0.23 0.17 15 1 -0.05 -0.10 -0.04 0.15 0.30 0.12 -0.06 0.01 -0.24 16 8 -0.03 0.02 0.01 -0.10 -0.01 0.00 0.03 -0.02 0.02 17 8 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 18 1 0.00 0.00 0.01 -0.05 -0.01 0.09 0.02 -0.01 0.01 19 8 -0.03 -0.01 -0.04 0.01 0.02 0.02 -0.02 -0.03 -0.04 20 8 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.04 0.02 0.00 28 29 30 A A A Frequencies -- 1209.0791 1275.7952 1284.6937 Red. masses -- 2.4005 6.3081 1.4017 Frc consts -- 2.0676 6.0494 1.3630 IR Inten -- 16.7865 6.9413 1.6238 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.10 0.31 0.00 0.03 0.02 0.01 -0.08 -0.02 2 6 -0.11 0.00 -0.09 0.00 -0.01 -0.01 0.00 0.04 0.02 3 1 0.29 0.10 -0.33 -0.01 0.03 -0.04 0.01 -0.08 0.11 4 1 0.27 0.18 -0.11 0.01 0.00 0.03 -0.02 0.02 -0.09 5 6 0.18 -0.07 0.15 -0.01 0.00 -0.01 0.02 -0.03 -0.01 6 1 0.22 -0.31 0.32 -0.12 -0.08 0.11 0.22 0.07 -0.20 7 6 -0.08 0.09 0.05 0.02 0.00 0.02 -0.07 0.04 0.04 8 1 -0.27 0.18 0.03 -0.35 0.12 -0.05 0.26 -0.29 0.02 9 6 0.07 -0.01 -0.06 0.05 0.03 -0.07 0.01 -0.06 0.04 10 1 0.02 -0.01 0.02 0.03 0.05 0.09 -0.36 -0.19 -0.23 11 1 0.19 -0.01 -0.03 -0.41 -0.27 -0.24 0.45 0.23 0.19 12 6 -0.04 0.01 0.02 -0.04 -0.03 0.08 0.00 0.07 -0.07 13 1 0.10 0.01 -0.04 0.04 -0.08 -0.18 0.12 0.14 0.22 14 1 0.11 0.02 0.06 0.16 0.17 0.15 -0.05 -0.22 -0.11 15 1 -0.06 -0.05 -0.11 -0.05 0.01 -0.18 -0.03 -0.12 0.11 16 8 -0.10 0.01 -0.04 0.01 0.01 0.01 -0.01 0.00 -0.01 17 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.11 0.01 0.00 0.01 -0.02 0.00 0.03 19 8 -0.01 -0.03 -0.02 0.38 0.13 -0.13 0.06 0.01 -0.03 20 8 0.02 0.01 0.00 -0.36 -0.12 0.14 -0.05 -0.01 0.02 31 32 33 A A A Frequencies -- 1337.5047 1348.7877 1377.5778 Red. masses -- 1.2976 1.1885 1.3598 Frc consts -- 1.3676 1.2739 1.5204 IR Inten -- 5.9124 3.6822 3.4610 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.06 0.08 0.01 0.01 -0.08 -0.02 0.17 -0.13 2 6 -0.01 -0.03 -0.02 0.02 0.01 0.01 0.02 -0.03 0.02 3 1 -0.02 0.03 -0.05 -0.02 0.02 0.02 -0.06 0.15 -0.09 4 1 0.01 -0.01 0.12 -0.02 -0.01 -0.09 0.04 -0.02 -0.11 5 6 0.01 0.06 -0.03 -0.05 -0.01 0.05 -0.08 0.05 0.05 6 1 -0.17 -0.20 0.27 0.59 -0.11 -0.21 0.53 -0.14 -0.11 7 6 -0.04 -0.06 0.03 -0.05 0.07 -0.02 0.04 -0.10 0.00 8 1 0.38 0.55 0.36 0.45 -0.03 0.08 -0.14 0.47 0.15 9 6 -0.08 -0.02 -0.01 -0.02 -0.03 0.01 0.06 0.04 0.02 10 1 0.19 0.06 0.06 0.48 0.11 0.11 -0.48 -0.12 -0.13 11 1 0.36 0.12 0.12 -0.26 0.01 -0.03 -0.07 -0.07 -0.03 12 6 0.03 -0.01 -0.03 0.00 -0.03 0.01 -0.02 0.02 0.00 13 1 -0.05 0.01 0.09 0.01 -0.04 -0.02 0.06 0.02 -0.05 14 1 -0.04 0.04 -0.03 0.04 0.07 0.04 0.00 -0.11 -0.01 15 1 0.06 0.06 0.12 0.03 0.10 0.03 -0.04 -0.04 -0.05 16 8 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.03 0.00 0.04 -0.01 -0.01 0.04 19 8 0.02 0.00 -0.05 0.01 0.00 -0.02 -0.01 0.00 -0.01 20 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1384.1377 1406.4710 1426.3477 Red. masses -- 1.3881 1.4375 1.3479 Frc consts -- 1.5669 1.6754 1.6157 IR Inten -- 3.1526 8.4825 33.1104 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.29 -0.01 -0.07 -0.07 0.13 -0.24 0.44 2 6 0.00 0.03 0.04 -0.02 0.01 0.01 0.04 0.07 -0.12 3 1 0.14 0.10 -0.09 0.10 0.00 -0.04 -0.20 -0.32 0.31 4 1 0.05 0.02 -0.28 0.02 0.02 -0.04 -0.27 -0.05 0.39 5 6 0.00 -0.11 0.10 0.05 -0.04 0.01 -0.02 -0.04 0.07 6 1 -0.12 0.56 -0.36 -0.39 0.30 -0.03 0.06 0.19 -0.15 7 6 0.02 -0.02 -0.03 -0.12 -0.01 -0.04 0.01 -0.02 -0.02 8 1 -0.21 0.36 0.03 0.51 0.21 0.21 -0.07 0.24 0.05 9 6 -0.07 -0.01 -0.03 0.11 0.02 0.05 0.01 0.01 0.01 10 1 0.18 0.07 0.09 -0.16 -0.08 -0.15 -0.05 -0.01 -0.07 11 1 0.25 0.09 0.07 -0.42 -0.15 -0.11 -0.02 -0.06 -0.01 12 6 0.03 0.00 0.00 -0.02 0.02 0.02 -0.02 -0.02 -0.02 13 1 -0.07 -0.01 0.03 -0.03 -0.03 -0.15 0.08 0.02 0.10 14 1 -0.07 0.03 -0.02 0.01 -0.13 0.01 0.08 0.10 0.02 15 1 0.04 0.02 0.03 -0.07 -0.14 -0.10 0.02 0.09 0.06 16 8 -0.01 0.02 -0.01 0.01 0.01 0.01 0.00 0.01 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 0.02 -0.01 0.03 -0.03 0.00 0.05 -0.05 -0.04 0.21 19 8 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1431.3991 1447.1436 1492.8943 Red. masses -- 1.2432 1.1280 1.0571 Frc consts -- 1.5007 1.3918 1.3880 IR Inten -- 2.9610 51.8650 6.0863 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.06 -0.10 0.02 -0.10 0.04 -0.05 0.56 0.26 2 6 -0.01 -0.01 0.03 0.00 0.02 -0.02 0.00 -0.03 -0.03 3 1 0.03 0.09 -0.08 0.04 -0.06 0.03 -0.38 -0.12 0.23 4 1 0.06 0.01 -0.13 -0.07 -0.01 0.08 0.38 0.16 -0.12 5 6 0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.04 0.00 6 1 -0.12 0.05 0.02 0.06 0.03 -0.04 -0.05 0.09 -0.07 7 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 8 1 0.01 -0.01 -0.01 0.01 0.08 0.03 0.03 0.01 0.01 9 6 0.03 0.01 0.01 0.01 0.01 0.00 0.02 -0.02 -0.02 10 1 -0.10 -0.02 -0.01 -0.02 -0.01 -0.02 -0.09 0.01 0.29 11 1 -0.09 -0.02 -0.02 -0.01 -0.02 -0.01 -0.10 0.28 0.02 12 6 -0.08 -0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.35 0.09 0.38 0.02 0.00 0.00 0.04 -0.01 -0.06 14 1 0.46 0.33 0.13 0.01 0.00 0.00 0.00 -0.06 -0.01 15 1 0.08 0.33 0.40 0.00 0.02 0.00 0.01 0.03 0.00 16 8 0.00 0.00 0.00 -0.03 -0.05 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 0.29 0.17 -0.91 0.03 0.01 -0.07 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1503.0571 1511.3093 1513.5553 Red. masses -- 1.0482 1.0445 1.0459 Frc consts -- 1.3953 1.4056 1.4117 IR Inten -- 6.3648 1.6563 3.8731 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.08 0.22 0.08 -0.20 0.27 0.01 -0.16 -0.10 2 6 0.02 -0.01 0.01 0.04 0.00 0.01 0.00 0.01 0.01 3 1 -0.34 0.24 -0.04 -0.33 0.37 -0.14 0.15 -0.01 -0.05 4 1 -0.11 -0.10 -0.31 -0.37 -0.23 -0.34 -0.08 -0.03 0.08 5 6 0.02 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 6 1 -0.03 0.01 0.01 -0.05 0.01 0.04 -0.04 0.00 0.02 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.03 -0.02 0.01 0.00 -0.01 -0.01 0.03 0.02 0.02 9 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 -0.03 -0.01 10 1 0.04 -0.04 -0.23 -0.02 0.03 0.15 -0.14 -0.01 0.27 11 1 0.05 -0.21 -0.02 -0.02 0.15 0.02 -0.09 0.33 0.05 12 6 0.02 -0.03 0.00 -0.01 0.02 0.01 -0.01 -0.03 0.03 13 1 -0.04 0.06 0.37 0.09 -0.05 -0.29 0.47 0.04 0.01 14 1 -0.34 0.39 -0.03 0.17 -0.30 0.01 -0.37 -0.01 -0.08 15 1 -0.03 -0.03 -0.36 0.03 0.07 0.18 0.06 0.43 -0.39 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.02 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 -- 1521.9817 3039.8916 3054.8885 Red. masses -- 1.0802 1.0827 1.0381 Frc consts -- 1.4743 5.8946 5.7079 IR Inten -- 9.3348 17.8617 22.2353 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.19 -0.03 -0.04 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.07 0.05 -0.06 -0.02 -0.03 -0.04 -0.01 -0.01 -0.01 4 1 -0.15 -0.07 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.03 -0.05 -0.06 0.00 -0.01 -0.01 6 1 0.04 -0.02 0.01 0.37 0.56 0.71 0.05 0.08 0.10 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.01 0.02 0.02 -0.06 0.00 0.00 -0.01 9 6 0.05 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.19 0.01 0.43 0.00 0.00 0.00 0.01 -0.05 0.01 11 1 -0.20 0.42 0.00 0.00 0.00 0.00 0.01 0.01 -0.07 12 6 0.02 0.00 -0.02 0.00 0.01 0.00 -0.02 -0.03 -0.04 13 1 -0.39 0.02 0.28 0.01 -0.12 0.03 -0.07 0.53 -0.13 14 1 0.05 0.31 0.04 0.02 0.01 -0.08 -0.17 -0.10 0.64 15 1 -0.06 -0.36 0.04 -0.05 0.02 0.01 0.46 -0.11 -0.06 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3067.4854 3070.2226 3098.3052 Red. masses -- 1.0542 1.0411 1.0959 Frc consts -- 5.8446 5.7820 6.1980 IR Inten -- 11.1245 14.7167 1.0366 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.04 -0.02 0.49 0.06 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.02 -0.01 -0.01 0.04 0.00 0.00 0.00 3 1 -0.09 -0.18 -0.21 -0.18 -0.33 -0.40 -0.01 -0.02 -0.03 4 1 -0.12 0.23 -0.02 -0.21 0.42 -0.03 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.05 8 1 0.01 0.01 -0.04 0.00 -0.01 0.01 -0.15 -0.20 0.56 9 6 0.02 -0.04 -0.04 -0.01 0.02 0.02 0.00 -0.05 0.04 10 1 -0.13 0.56 -0.11 0.08 -0.33 0.06 -0.12 0.52 -0.09 11 1 -0.13 -0.13 0.61 0.07 0.07 -0.31 0.10 0.08 -0.45 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 13 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.03 -0.23 0.05 14 1 0.00 0.00 0.01 0.01 0.00 -0.02 -0.05 -0.02 0.18 15 1 0.10 -0.03 -0.01 -0.07 0.02 0.01 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3112.7744 3129.4229 3136.8627 Red. masses -- 1.0934 1.1022 1.1017 Frc consts -- 6.2422 6.3597 6.3873 IR Inten -- 4.8769 35.5643 26.8184 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.01 0.01 0.01 0.02 0.00 0.01 0.01 4 1 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.04 0.05 0.00 0.00 -0.01 -0.01 -0.02 -0.02 7 6 0.02 0.02 -0.06 0.00 0.01 -0.02 0.00 0.00 0.00 8 1 -0.19 -0.24 0.69 -0.06 -0.07 0.19 -0.01 -0.01 0.02 9 6 0.00 0.03 -0.03 0.00 0.03 -0.03 0.00 0.01 0.00 10 1 0.07 -0.29 0.05 0.07 -0.32 0.05 0.04 -0.16 0.03 11 1 -0.08 -0.06 0.31 -0.08 -0.07 0.36 -0.01 0.00 0.03 12 6 -0.01 -0.03 0.03 0.03 0.04 -0.06 -0.07 0.05 0.01 13 1 -0.05 0.33 -0.07 0.07 -0.48 0.10 0.05 -0.49 0.12 14 1 0.08 0.04 -0.29 -0.15 -0.08 0.59 0.03 0.03 -0.16 15 1 0.05 -0.02 0.00 -0.26 0.07 0.02 0.80 -0.18 -0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3149.2769 3153.4845 3733.3230 Red. masses -- 1.1024 1.1030 1.0677 Frc consts -- 6.4421 6.4624 8.7676 IR Inten -- 13.2777 9.9510 65.1770 Atom AN X Y Z X Y Z X Y Z 1 1 0.75 0.10 -0.07 -0.27 -0.05 0.02 0.00 0.00 0.00 2 6 -0.08 -0.03 -0.03 0.04 -0.08 -0.02 0.00 0.00 0.00 3 1 0.19 0.38 0.46 0.16 0.27 0.34 0.00 0.00 0.00 4 1 0.03 -0.10 0.00 -0.38 0.74 -0.08 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 0.02 0.03 0.05 0.01 0.02 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.01 0.01 -0.05 -0.01 0.00 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.95 0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 922.484281429.744421714.42069 X 0.99977 0.01332 0.01674 Y -0.01179 0.99599 -0.08866 Z -0.01785 0.08845 0.99592 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09389 0.06058 0.05052 Rotational constants (GHZ): 1.95639 1.26228 1.05268 Zero-point vibrational energy 438696.4 (Joules/Mol) 104.85097 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.11 144.89 194.29 252.45 280.57 (Kelvin) 299.16 338.25 364.97 394.06 477.61 587.97 595.96 740.30 777.08 820.45 919.86 1102.28 1228.67 1327.03 1359.73 1379.03 1474.74 1514.90 1533.39 1576.08 1682.47 1711.31 1739.59 1835.58 1848.39 1924.37 1940.60 1982.02 1991.46 2023.60 2052.19 2059.46 2082.11 2147.94 2162.56 2174.43 2177.67 2189.79 4373.72 4395.30 4413.42 4417.36 4457.76 4478.58 4502.54 4513.24 4531.10 4537.16 5371.41 Zero-point correction= 0.167091 (Hartree/Particle) Thermal correction to Energy= 0.177522 Thermal correction to Enthalpy= 0.178466 Thermal correction to Gibbs Free Energy= 0.131147 Sum of electronic and zero-point Energies= -497.698362 Sum of electronic and thermal Energies= -497.687931 Sum of electronic and thermal Enthalpies= -497.686987 Sum of electronic and thermal Free Energies= -497.734306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.397 37.591 99.592 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.204 Vibrational 109.619 31.629 28.396 Vibration 1 0.601 1.958 3.727 Vibration 2 0.604 1.949 3.441 Vibration 3 0.613 1.918 2.873 Vibration 4 0.627 1.873 2.376 Vibration 5 0.636 1.847 2.180 Vibration 6 0.641 1.829 2.062 Vibration 7 0.655 1.787 1.840 Vibration 8 0.665 1.757 1.705 Vibration 9 0.676 1.722 1.572 Vibration 10 0.714 1.612 1.251 Vibration 11 0.773 1.451 0.931 Vibration 12 0.778 1.439 0.912 Vibration 13 0.870 1.218 0.623 Vibration 14 0.895 1.161 0.565 Vibration 15 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.475245D-60 -60.323082 -138.899030 Total V=0 0.341285D+17 16.533118 38.068910 Vib (Bot) 0.715486D-74 -74.145399 -170.726090 Vib (Bot) 1 0.236576D+01 0.373970 0.861097 Vib (Bot) 2 0.203770D+01 0.309141 0.711824 Vib (Bot) 3 0.150774D+01 0.178326 0.410611 Vib (Bot) 4 0.114646D+01 0.059361 0.136683 Vib (Bot) 5 0.102442D+01 0.010478 0.024127 Vib (Bot) 6 0.956022D+00 -0.019532 -0.044975 Vib (Bot) 7 0.835906D+00 -0.077842 -0.179239 Vib (Bot) 8 0.768049D+00 -0.114611 -0.263902 Vib (Bot) 9 0.704221D+00 -0.152291 -0.350663 Vib (Bot) 10 0.562184D+00 -0.250122 -0.575927 Vib (Bot) 11 0.433366D+00 -0.363146 -0.836174 Vib (Bot) 12 0.425778D+00 -0.370817 -0.853837 Vib (Bot) 13 0.315275D+00 -0.501310 -1.154310 Vib (Bot) 14 0.293319D+00 -0.532660 -1.226494 Vib (Bot) 15 0.269830D+00 -0.568910 -1.309965 Vib (V=0) 0.513808D+03 2.710801 6.241850 Vib (V=0) 1 0.291802D+01 0.465088 1.070904 Vib (V=0) 2 0.259815D+01 0.414664 0.954800 Vib (V=0) 3 0.208848D+01 0.319831 0.736437 Vib (V=0) 4 0.175075D+01 0.243225 0.560045 Vib (V=0) 5 0.163993D+01 0.214825 0.494653 Vib (V=0) 6 0.157888D+01 0.198349 0.456714 Vib (V=0) 7 0.147403D+01 0.168507 0.388002 Vib (V=0) 8 0.141646D+01 0.151204 0.348161 Vib (V=0) 9 0.136367D+01 0.134709 0.310180 Vib (V=0) 10 0.125236D+01 0.097730 0.225032 Vib (V=0) 11 0.116167D+01 0.065082 0.149858 Vib (V=0) 12 0.115672D+01 0.063230 0.145592 Vib (V=0) 13 0.109110D+01 0.037864 0.087186 Vib (V=0) 14 0.107969D+01 0.033298 0.076670 Vib (V=0) 15 0.106816D+01 0.028637 0.065939 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.538287D+06 5.731014 13.196147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000180 -0.000005926 0.000000499 2 6 0.000009122 0.000006917 -0.000001084 3 1 -0.000002095 -0.000001131 0.000000084 4 1 -0.000002662 -0.000002040 0.000002199 5 6 -0.000010904 -0.000001919 0.000003043 6 1 0.000013096 0.000005598 0.000005207 7 6 -0.000017982 0.000014808 -0.000014803 8 1 0.000006219 -0.000004073 0.000003537 9 6 0.000004339 -0.000008322 -0.000003385 10 1 -0.000001444 0.000003187 -0.000004480 11 1 0.000001034 -0.000003014 -0.000002152 12 6 -0.000000225 -0.000001982 -0.000003816 13 1 -0.000001790 -0.000003651 -0.000000120 14 1 0.000000986 0.000001354 -0.000000347 15 1 0.000000900 -0.000000989 -0.000002807 16 8 0.000006465 0.000001640 -0.000001874 17 8 -0.000014420 0.000005245 0.000009998 18 1 -0.000003878 0.000001636 0.000007480 19 8 0.000016680 -0.000006376 0.000005260 20 8 -0.000003623 -0.000000963 -0.000002440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017982 RMS 0.000006323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041401 RMS 0.000007200 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 --- 0.00195 0.00239 0.00416 0.00726 0.00851 Eigenvalues --- 0.01837 0.03454 0.03677 0.03874 0.03976 Eigenvalues --- 0.04354 0.04478 0.04574 0.04604 0.04694 Eigenvalues --- 0.05537 0.06029 0.06769 0.07104 0.07160 Eigenvalues --- 0.11079 0.12281 0.12434 0.13557 0.14390 Eigenvalues --- 0.14826 0.15781 0.16321 0.19534 0.19797 Eigenvalues --- 0.20294 0.21436 0.23271 0.25094 0.28441 Eigenvalues --- 0.29121 0.30195 0.31100 0.33232 0.33420 Eigenvalues --- 0.33605 0.33926 0.34190 0.34402 0.34476 Eigenvalues --- 0.34615 0.34876 0.34960 0.35158 0.36456 Eigenvalues --- 0.41062 0.46380 0.50368 0.54616 Angle between quadratic step and forces= 75.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025307 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 R2 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R3 2.05577 0.00000 0.00000 0.00001 0.00001 2.05578 R4 2.86612 0.00001 0.00000 0.00003 0.00003 2.86615 R5 2.06868 0.00001 0.00000 0.00001 0.00001 2.06869 R6 2.89967 -0.00001 0.00000 0.00000 0.00000 2.89967 R7 2.67567 0.00001 0.00000 -0.00002 -0.00002 2.67565 R8 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 R9 2.87042 0.00000 0.00000 0.00003 0.00003 2.87045 R10 2.74582 -0.00001 0.00000 -0.00011 -0.00011 2.74571 R11 2.06067 0.00000 0.00000 0.00001 0.00001 2.06068 R12 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R13 2.88147 0.00000 0.00000 0.00000 0.00000 2.88147 R14 2.05946 0.00000 0.00000 0.00001 0.00001 2.05947 R15 2.06139 0.00000 0.00000 0.00000 0.00000 2.06140 R16 2.05714 0.00000 0.00000 0.00000 0.00000 2.05715 R17 2.68407 0.00002 0.00000 0.00003 0.00003 2.68410 R18 1.82976 0.00000 0.00000 -0.00001 -0.00001 1.82976 R19 2.45963 0.00000 0.00000 0.00002 0.00002 2.45965 A1 1.89983 0.00000 0.00000 0.00002 0.00002 1.89985 A2 1.88956 0.00000 0.00000 -0.00003 -0.00003 1.88953 A3 1.92926 0.00000 0.00000 0.00002 0.00002 1.92928 A4 1.89670 0.00000 0.00000 -0.00002 -0.00002 1.89669 A5 1.93699 0.00000 0.00000 0.00002 0.00002 1.93701 A6 1.91057 0.00000 0.00000 -0.00001 -0.00001 1.91056 A7 1.92782 0.00001 0.00000 0.00000 0.00000 1.92783 A8 1.99597 -0.00002 0.00000 -0.00008 -0.00008 1.99589 A9 1.82785 0.00000 0.00000 0.00002 0.00002 1.82787 A10 1.86232 0.00000 0.00000 -0.00009 -0.00009 1.86223 A11 1.89569 0.00000 0.00000 0.00008 0.00008 1.89576 A12 1.95326 0.00002 0.00000 0.00008 0.00008 1.95334 A13 1.90123 0.00000 0.00000 0.00000 0.00000 1.90122 A14 2.00818 -0.00002 0.00000 -0.00013 -0.00013 2.00805 A15 1.91688 0.00001 0.00000 0.00009 0.00009 1.91696 A16 1.92614 0.00001 0.00000 -0.00001 -0.00001 1.92613 A17 1.85410 0.00000 0.00000 0.00010 0.00010 1.85420 A18 1.85082 0.00000 0.00000 -0.00002 -0.00002 1.85079 A19 1.87675 0.00000 0.00000 -0.00001 -0.00001 1.87673 A20 1.90973 0.00000 0.00000 -0.00001 -0.00001 1.90971 A21 1.97343 0.00000 0.00000 0.00002 0.00002 1.97345 A22 1.86070 0.00000 0.00000 -0.00001 -0.00001 1.86069 A23 1.91384 0.00001 0.00000 0.00003 0.00003 1.91387 A24 1.92542 0.00000 0.00000 -0.00002 -0.00002 1.92540 A25 1.95433 0.00000 0.00000 0.00001 0.00001 1.95433 A26 1.94125 0.00000 0.00000 0.00000 0.00000 1.94125 A27 1.92393 0.00000 0.00000 0.00000 0.00000 1.92392 A28 1.88186 0.00000 0.00000 0.00000 0.00000 1.88185 A29 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A30 1.88208 0.00000 0.00000 0.00000 0.00000 1.88208 A31 1.90877 0.00004 0.00000 0.00007 0.00007 1.90884 A32 1.75410 0.00001 0.00000 0.00003 0.00003 1.75413 A33 1.96724 0.00000 0.00000 0.00000 0.00000 1.96725 D1 -0.95221 0.00001 0.00000 0.00061 0.00061 -0.95160 D2 1.14871 -0.00001 0.00000 0.00044 0.00044 1.14915 D3 -2.99013 0.00000 0.00000 0.00051 0.00051 -2.98962 D4 -3.06196 0.00000 0.00000 0.00056 0.00056 -3.06140 D5 -0.96104 -0.00001 0.00000 0.00039 0.00039 -0.96065 D6 1.18331 0.00000 0.00000 0.00046 0.00046 1.18377 D7 1.12769 0.00001 0.00000 0.00058 0.00058 1.12827 D8 -3.05458 -0.00001 0.00000 0.00041 0.00041 -3.05417 D9 -0.91023 0.00000 0.00000 0.00048 0.00048 -0.90975 D10 -3.12667 0.00001 0.00000 0.00022 0.00022 -3.12645 D11 -0.95373 0.00000 0.00000 0.00012 0.00012 -0.95361 D12 1.13253 0.00000 0.00000 0.00006 0.00006 1.13259 D13 -0.98969 0.00000 0.00000 0.00011 0.00011 -0.98958 D14 1.18326 0.00000 0.00000 0.00001 0.00001 1.18327 D15 -3.01367 -0.00001 0.00000 -0.00005 -0.00005 -3.01372 D16 1.08169 0.00001 0.00000 0.00020 0.00020 1.08188 D17 -3.02855 0.00000 0.00000 0.00009 0.00009 -3.02846 D18 -0.94229 0.00000 0.00000 0.00004 0.00004 -0.94226 D19 3.06497 0.00000 0.00000 -0.00013 -0.00013 3.06484 D20 1.00505 -0.00001 0.00000 -0.00018 -0.00018 1.00487 D21 -1.04644 -0.00001 0.00000 -0.00016 -0.00016 -1.04661 D22 3.13894 0.00000 0.00000 -0.00001 -0.00001 3.13893 D23 1.12452 0.00000 0.00000 0.00001 0.00001 1.12453 D24 -1.02903 0.00000 0.00000 0.00003 0.00003 -1.02900 D25 -0.98442 0.00000 0.00000 -0.00011 -0.00011 -0.98453 D26 -2.99884 0.00000 0.00000 -0.00009 -0.00009 -2.99893 D27 1.13079 0.00000 0.00000 -0.00007 -0.00007 1.13072 D28 1.01647 0.00000 0.00000 -0.00002 -0.00002 1.01646 D29 -0.99795 0.00000 0.00000 0.00000 0.00000 -0.99794 D30 3.13169 0.00000 0.00000 0.00002 0.00002 3.13171 D31 1.43521 0.00001 0.00000 -0.00042 -0.00042 1.43479 D32 -0.61832 0.00000 0.00000 -0.00052 -0.00052 -0.61884 D33 -2.66797 -0.00001 0.00000 -0.00054 -0.00054 -2.66852 D34 1.17506 0.00000 0.00000 -0.00011 -0.00011 1.17495 D35 -0.93184 0.00000 0.00000 -0.00011 -0.00011 -0.93195 D36 -3.01854 0.00000 0.00000 -0.00011 -0.00011 -3.01865 D37 -3.01402 0.00000 0.00000 -0.00009 -0.00009 -3.01411 D38 1.16227 0.00000 0.00000 -0.00009 -0.00009 1.16218 D39 -0.92444 0.00000 0.00000 -0.00009 -0.00009 -0.92453 D40 -0.96981 0.00000 0.00000 -0.00009 -0.00009 -0.96990 D41 -3.07670 0.00000 0.00000 -0.00009 -0.00009 -3.07679 D42 1.11978 0.00000 0.00000 -0.00009 -0.00009 1.11969 D43 1.68998 0.00001 0.00000 0.00010 0.00010 1.69007 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.611902D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0947 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5344 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4159 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0893 -DE/DX = 0.0 ! ! R9 R(7,9) 1.519 -DE/DX = 0.0 ! ! R10 R(7,19) 1.453 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.091 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5248 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4203 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9683 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8522 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2639 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5384 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6731 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9814 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4678 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4562 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.3606 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.7282 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.7033 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.6149 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.9133 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9323 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.0605 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.8289 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3596 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.2323 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0439 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.5297 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4193 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0692 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6101 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6549 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3182 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9746 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.2255 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.233 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8224 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.5792 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8351 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3647 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.5026 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.7148 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.5575 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.8161 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.3216 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.4373 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.0637 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.7986 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.612 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.0144 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.1521 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -179.1453 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -54.6444 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 64.8892 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -56.705 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.7958 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -172.6705 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 61.976 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -173.5232 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -53.9895 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 175.6097 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 57.5849 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -59.9568 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 179.8479 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 64.4301 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -58.9592 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -56.4031 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -171.821 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 64.7898 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 58.2396 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -57.1782 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 179.4326 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 82.2313 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -35.4272 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -152.8637 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 67.3257 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -53.3902 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -172.9498 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -172.6908 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 66.5932 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -52.9663 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -55.5659 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -176.2819 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 64.1585 -DE/DX = 0.0 ! ! 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STARK Job cpu time: 2 days 23 hours 33 minutes 25.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 20:48:40 2017.