Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168375/Gau-31392.inp" -scrdir="/scratch/8168375/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 31399. 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 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-1b43.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 6 1.4143 -1.98586 0.44987 1 0.71822 -2.75639 0.10735 1 2.43325 -2.26928 0.16938 1 1.35829 -1.92965 1.54321 6 1.05749 -0.64169 -0.17801 1 1.20094 -0.66777 -1.26396 6 -0.39663 -0.19579 0.15034 1 -0.54891 -0.28855 1.23396 6 -0.76465 1.17433 -0.31505 1 -0.72884 1.35101 -1.39004 1 1.48524 2.01023 -0.28275 6 -1.4849 2.1492 0.55723 1 -1.10911 2.12774 1.58865 1 -1.40458 3.17555 0.17992 1 -2.56226 1.91129 0.61736 8 1.99265 0.29812 0.3733 8 2.18746 1.38917 -0.56279 1 -3.03544 -0.88057 -0.8495 8 -1.20351 -1.21314 -0.50106 8 -2.57166 -1.07226 -0.01444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 estimate D2E/DX2 ! ! R2 R(1,3) 1.0942 estimate D2E/DX2 ! ! R3 R(1,4) 1.0962 estimate D2E/DX2 ! ! R4 R(1,5) 1.5259 estimate D2E/DX2 ! ! R5 R(5,6) 1.0957 estimate D2E/DX2 ! ! R6 R(5,7) 1.556 estimate D2E/DX2 ! ! R7 R(5,16) 1.4359 estimate D2E/DX2 ! ! R8 R(7,8) 1.0982 estimate D2E/DX2 ! ! R9 R(7,9) 1.4931 estimate D2E/DX2 ! ! R10 R(7,19) 1.4527 estimate D2E/DX2 ! ! R11 R(9,10) 1.09 estimate D2E/DX2 ! ! R12 R(9,12) 1.4933 estimate D2E/DX2 ! ! R13 R(11,17) 0.9784 estimate D2E/DX2 ! ! R14 R(12,13) 1.098 estimate D2E/DX2 ! ! R15 R(12,14) 1.0965 estimate D2E/DX2 ! ! R16 R(12,15) 1.105 estimate D2E/DX2 ! ! R17 R(16,17) 1.4507 estimate D2E/DX2 ! ! R18 R(18,20) 0.9742 estimate D2E/DX2 ! ! R19 R(19,20) 1.4589 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.2686 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.424 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.061 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4533 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.9041 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.688 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.8694 estimate D2E/DX2 ! ! A8 A(1,5,7) 112.5902 estimate D2E/DX2 ! ! A9 A(1,5,16) 105.4439 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.7742 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.1107 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.8804 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.2768 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.3121 estimate D2E/DX2 ! ! A15 A(5,7,19) 102.9295 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.5421 estimate D2E/DX2 ! ! A17 A(8,7,19) 107.8349 estimate D2E/DX2 ! ! A18 A(9,7,19) 111.4672 estimate D2E/DX2 ! ! A19 A(7,9,10) 116.6186 estimate D2E/DX2 ! ! A20 A(7,9,12) 122.4036 estimate D2E/DX2 ! ! A21 A(10,9,12) 119.085 estimate D2E/DX2 ! ! A22 A(9,12,13) 111.7702 estimate D2E/DX2 ! ! A23 A(9,12,14) 112.0084 estimate D2E/DX2 ! ! A24 A(9,12,15) 111.1919 estimate D2E/DX2 ! ! A25 A(13,12,14) 108.4512 estimate D2E/DX2 ! ! A26 A(13,12,15) 106.1637 estimate D2E/DX2 ! ! A27 A(14,12,15) 106.9598 estimate D2E/DX2 ! ! A28 A(5,16,17) 109.388 estimate D2E/DX2 ! ! A29 A(11,17,16) 101.3223 estimate D2E/DX2 ! ! A30 A(7,19,20) 107.6787 estimate D2E/DX2 ! ! A31 A(18,20,19) 100.3423 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -65.3478 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 58.0726 estimate D2E/DX2 ! ! D3 D(2,1,5,16) 177.8783 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 55.0402 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 178.4607 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -61.7337 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 174.8139 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -61.7656 estimate D2E/DX2 ! ! D9 D(4,1,5,16) 58.04 estimate D2E/DX2 ! ! D10 D(1,5,7,8) 49.5771 estimate D2E/DX2 ! ! D11 D(1,5,7,9) 173.9785 estimate D2E/DX2 ! ! D12 D(1,5,7,19) -64.4243 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 173.6051 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -61.9934 estimate D2E/DX2 ! ! D15 D(6,5,7,19) 59.6038 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -67.6265 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 56.7749 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 178.3722 estimate D2E/DX2 ! ! D19 D(1,5,16,17) 152.7355 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 34.102 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -85.6847 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 61.6368 estimate D2E/DX2 ! ! D23 D(5,7,9,12) -134.1857 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -175.1539 estimate D2E/DX2 ! ! D25 D(8,7,9,12) -10.9764 estimate D2E/DX2 ! ! D26 D(19,7,9,10) -55.2324 estimate D2E/DX2 ! ! D27 D(19,7,9,12) 108.945 estimate D2E/DX2 ! ! D28 D(5,7,19,20) 167.4667 estimate D2E/DX2 ! ! D29 D(8,7,19,20) 53.1442 estimate D2E/DX2 ! ! D30 D(9,7,19,20) -68.3633 estimate D2E/DX2 ! ! D31 D(7,9,12,13) 40.7643 estimate D2E/DX2 ! ! D32 D(7,9,12,14) 162.7031 estimate D2E/DX2 ! ! D33 D(7,9,12,15) -77.6825 estimate D2E/DX2 ! ! D34 D(10,9,12,13) -155.4322 estimate D2E/DX2 ! ! D35 D(10,9,12,14) -33.4935 estimate D2E/DX2 ! ! D36 D(10,9,12,15) 86.1209 estimate D2E/DX2 ! ! D37 D(5,16,17,11) 89.5509 estimate D2E/DX2 ! ! D38 D(7,19,20,18) 119.1421 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414298 -1.985861 0.449869 2 1 0 0.718222 -2.756393 0.107351 3 1 0 2.433247 -2.269277 0.169379 4 1 0 1.358292 -1.929645 1.543205 5 6 0 1.057490 -0.641685 -0.178006 6 1 0 1.200937 -0.667767 -1.263964 7 6 0 -0.396626 -0.195785 0.150342 8 1 0 -0.548914 -0.288549 1.233957 9 6 0 -0.764652 1.174333 -0.315046 10 1 0 -0.728842 1.351008 -1.390036 11 1 0 1.485237 2.010233 -0.282745 12 6 0 -1.484901 2.149204 0.557230 13 1 0 -1.109114 2.127741 1.588652 14 1 0 -1.404582 3.175552 0.179915 15 1 0 -2.562264 1.911288 0.617361 16 8 0 1.992649 0.298123 0.373298 17 8 0 2.187464 1.389168 -0.562785 18 1 0 -3.035444 -0.880574 -0.849500 19 8 0 -1.203505 -1.213140 -0.501061 20 8 0 -2.571661 -1.072258 -0.014441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093417 0.000000 3 H 1.094192 1.783940 0.000000 4 H 1.096212 1.776198 1.777154 0.000000 5 C 1.525893 2.160676 2.159268 2.170689 0.000000 6 H 2.172583 2.544774 2.477477 3.081768 1.095702 7 C 2.563890 2.793107 3.508263 2.833033 1.555986 8 H 2.711063 2.994182 3.734956 2.535008 2.167690 9 C 3.914044 4.222315 4.724370 4.194600 2.576219 10 H 4.371841 4.605096 5.053419 4.870597 2.937826 11 H 4.063314 4.843677 4.406512 4.344289 2.688235 12 C 5.051301 5.396390 5.918216 5.068817 3.846217 13 H 4.958443 5.421086 5.822064 4.748951 3.935095 14 H 5.887202 6.300757 6.661472 5.962807 4.556446 15 H 5.570356 5.727909 6.529391 5.566032 4.500322 16 O 2.357315 3.320386 2.612901 2.595003 1.435861 17 O 3.607503 4.448981 3.739077 4.017118 2.355687 18 H 4.765524 4.303983 5.733515 5.111800 4.154525 19 O 2.890373 2.538667 3.845891 3.354878 2.354363 20 O 4.115595 3.697901 5.149344 4.313456 3.658262 6 7 8 9 10 6 H 0.000000 7 C 2.185231 0.000000 8 H 3.073336 1.098189 0.000000 9 C 2.856102 1.493068 2.141489 0.000000 10 H 2.795603 2.208099 3.099332 1.090000 0.000000 11 H 2.866235 2.931806 3.423822 2.400369 2.561800 12 C 4.297185 2.617035 2.697530 1.493318 2.236199 13 H 4.613959 2.824030 2.505612 2.156782 3.101694 14 H 4.862573 3.518915 3.720641 2.158558 2.500066 15 H 4.934834 3.057426 3.045169 2.154970 2.775787 16 O 2.059218 2.449957 2.746718 2.973932 3.409461 17 O 2.386602 3.114185 3.678421 2.970272 3.031607 18 H 4.261923 2.903787 3.297593 3.108823 3.254620 19 O 2.580851 1.452718 2.072111 2.434588 2.755075 20 O 3.994673 2.350773 2.502839 2.898761 3.340728 11 12 13 14 15 11 H 0.000000 12 C 3.089756 0.000000 13 H 3.201030 1.097956 0.000000 14 H 3.150092 1.096452 1.780379 0.000000 15 H 4.147559 1.104957 1.761222 1.769166 0.000000 16 O 1.902414 3.943816 3.800726 4.456251 4.838295 17 O 0.978400 3.913867 4.005196 4.079898 4.921917 18 H 5.395788 3.682747 4.324961 4.491276 3.189055 19 O 4.203228 3.536173 3.941738 4.445760 3.585965 20 O 5.102172 3.447560 3.866386 4.409505 3.049723 16 17 18 19 20 16 O 0.000000 17 O 1.450718 0.000000 18 H 5.307191 5.701991 0.000000 19 O 3.641953 4.274867 1.894204 0.000000 20 O 4.781340 5.385960 0.974249 1.458937 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414298 -1.985861 0.449869 2 1 0 0.718222 -2.756393 0.107351 3 1 0 2.433247 -2.269277 0.169379 4 1 0 1.358292 -1.929645 1.543205 5 6 0 1.057490 -0.641685 -0.178006 6 1 0 1.200937 -0.667767 -1.263964 7 6 0 -0.396626 -0.195785 0.150342 8 1 0 -0.548914 -0.288549 1.233957 9 6 0 -0.764652 1.174333 -0.315046 10 1 0 -0.728842 1.351008 -1.390036 11 1 0 1.485237 2.010233 -0.282745 12 6 0 -1.484901 2.149204 0.557230 13 1 0 -1.109114 2.127741 1.588652 14 1 0 -1.404582 3.175552 0.179915 15 1 0 -2.562264 1.911288 0.617361 16 8 0 1.992649 0.298123 0.373298 17 8 0 2.187464 1.389168 -0.562785 18 1 0 -3.035444 -0.880574 -0.849500 19 8 0 -1.203505 -1.213140 -0.501061 20 8 0 -2.571661 -1.072258 -0.014441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8758563 1.2428141 0.8219284 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 496.9307828226 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 = 496.9193721756 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-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) = -497.831418609 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7553, 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 -- -19.32278 -19.31882 -19.31617 -19.31100 -10.35446 Alpha occ. eigenvalues -- -10.35424 -10.31526 -10.29749 -10.28266 -1.22754 Alpha occ. eigenvalues -- -1.22253 -1.03421 -1.01268 -0.89557 -0.85074 Alpha occ. eigenvalues -- -0.79105 -0.71001 -0.68144 -0.64551 -0.61678 Alpha occ. eigenvalues -- -0.57995 -0.57353 -0.55253 -0.53207 -0.52069 Alpha occ. eigenvalues -- -0.51122 -0.50826 -0.48857 -0.47422 -0.46321 Alpha occ. eigenvalues -- -0.44408 -0.43748 -0.41004 -0.38708 -0.37102 Alpha occ. eigenvalues -- -0.36481 -0.29597 Alpha virt. eigenvalues -- 0.02515 0.03528 0.03754 0.03933 0.05255 Alpha virt. eigenvalues -- 0.05501 0.05751 0.05945 0.06886 0.07667 Alpha virt. eigenvalues -- 0.07833 0.08167 0.08986 0.10201 0.11246 Alpha virt. eigenvalues -- 0.11453 0.11608 0.11687 0.12167 0.12842 Alpha virt. eigenvalues -- 0.13242 0.13448 0.14101 0.14225 0.15145 Alpha virt. eigenvalues -- 0.15346 0.15773 0.16555 0.16811 0.17742 Alpha virt. eigenvalues -- 0.18006 0.18556 0.19247 0.19382 0.20108 Alpha virt. eigenvalues -- 0.20912 0.21667 0.22200 0.22665 0.23128 Alpha virt. eigenvalues -- 0.23607 0.24022 0.24382 0.24727 0.25333 Alpha virt. eigenvalues -- 0.25382 0.25871 0.26591 0.26880 0.27065 Alpha virt. eigenvalues -- 0.28059 0.28629 0.29195 0.29578 0.30015 Alpha virt. eigenvalues -- 0.31409 0.31472 0.32102 0.32897 0.33239 Alpha virt. eigenvalues -- 0.33545 0.34338 0.34831 0.35349 0.35691 Alpha virt. eigenvalues -- 0.36046 0.36575 0.36801 0.37469 0.38111 Alpha virt. eigenvalues -- 0.38604 0.38969 0.39482 0.39794 0.40069 Alpha virt. eigenvalues -- 0.40374 0.40742 0.41221 0.41297 0.41843 Alpha virt. eigenvalues -- 0.42377 0.42955 0.43492 0.43898 0.44637 Alpha virt. eigenvalues -- 0.44827 0.45368 0.45692 0.46062 0.46639 Alpha virt. eigenvalues -- 0.47492 0.48155 0.49110 0.49270 0.49362 Alpha virt. eigenvalues -- 0.50144 0.50885 0.51067 0.51444 0.52111 Alpha virt. eigenvalues -- 0.52494 0.52732 0.53366 0.54027 0.54414 Alpha virt. eigenvalues -- 0.55205 0.55706 0.56922 0.57226 0.57898 Alpha virt. eigenvalues -- 0.58428 0.59003 0.59420 0.60390 0.60614 Alpha virt. eigenvalues -- 0.60959 0.62657 0.62745 0.63121 0.63902 Alpha virt. eigenvalues -- 0.64576 0.65254 0.66387 0.67256 0.68721 Alpha virt. eigenvalues -- 0.70914 0.71032 0.72252 0.72343 0.72651 Alpha virt. eigenvalues -- 0.73243 0.74146 0.74814 0.76098 0.76870 Alpha virt. eigenvalues -- 0.77059 0.77407 0.78576 0.78738 0.79443 Alpha virt. eigenvalues -- 0.79661 0.80415 0.80532 0.82025 0.82516 Alpha virt. eigenvalues -- 0.82814 0.83749 0.84113 0.85012 0.85901 Alpha virt. eigenvalues -- 0.86566 0.87062 0.87409 0.88533 0.88679 Alpha virt. eigenvalues -- 0.89379 0.89665 0.90557 0.90652 0.91810 Alpha virt. eigenvalues -- 0.92489 0.93010 0.93638 0.94281 0.95402 Alpha virt. eigenvalues -- 0.95600 0.95814 0.96510 0.96837 0.97126 Alpha virt. eigenvalues -- 0.98140 0.98842 0.99618 0.99695 1.00864 Alpha virt. eigenvalues -- 1.01200 1.01327 1.02086 1.02842 1.03282 Alpha virt. eigenvalues -- 1.04242 1.05164 1.05255 1.06269 1.06604 Alpha virt. eigenvalues -- 1.07988 1.09000 1.09911 1.10482 1.10677 Alpha virt. eigenvalues -- 1.11495 1.12329 1.12805 1.13947 1.13990 Alpha virt. eigenvalues -- 1.14344 1.15845 1.15930 1.16525 1.17457 Alpha virt. eigenvalues -- 1.18080 1.18663 1.19449 1.20203 1.20556 Alpha virt. eigenvalues -- 1.21925 1.22507 1.22909 1.24226 1.24981 Alpha virt. eigenvalues -- 1.25487 1.26435 1.27593 1.28620 1.28712 Alpha virt. eigenvalues -- 1.29558 1.29885 1.30294 1.31590 1.32168 Alpha virt. eigenvalues -- 1.33468 1.33730 1.34760 1.35048 1.35492 Alpha virt. eigenvalues -- 1.36283 1.37378 1.37675 1.38634 1.39672 Alpha virt. eigenvalues -- 1.40133 1.41648 1.42150 1.42873 1.43868 Alpha virt. eigenvalues -- 1.44421 1.46032 1.46766 1.47716 1.48129 Alpha virt. eigenvalues -- 1.48671 1.49498 1.49657 1.51575 1.51994 Alpha virt. eigenvalues -- 1.53066 1.53740 1.54250 1.56162 1.56465 Alpha virt. eigenvalues -- 1.56969 1.57601 1.57906 1.58437 1.58867 Alpha virt. eigenvalues -- 1.59156 1.60571 1.61110 1.62174 1.62435 Alpha virt. eigenvalues -- 1.62698 1.63670 1.65165 1.66169 1.66332 Alpha virt. eigenvalues -- 1.67157 1.68158 1.68916 1.69716 1.70497 Alpha virt. eigenvalues -- 1.71310 1.72272 1.73178 1.73841 1.74415 Alpha virt. eigenvalues -- 1.75279 1.76082 1.76798 1.77360 1.78266 Alpha virt. eigenvalues -- 1.79454 1.79775 1.80651 1.81743 1.82272 Alpha virt. eigenvalues -- 1.83246 1.85076 1.85387 1.85673 1.87430 Alpha virt. eigenvalues -- 1.88498 1.88984 1.91237 1.91614 1.92164 Alpha virt. eigenvalues -- 1.93579 1.94460 1.95594 1.95886 1.97755 Alpha virt. eigenvalues -- 1.97843 1.99325 2.00979 2.01676 2.03677 Alpha virt. eigenvalues -- 2.05039 2.05409 2.06697 2.07456 2.08247 Alpha virt. eigenvalues -- 2.09263 2.11047 2.11968 2.12811 2.13474 Alpha virt. eigenvalues -- 2.14579 2.15510 2.16669 2.17478 2.18474 Alpha virt. eigenvalues -- 2.20292 2.20694 2.21760 2.22643 2.24679 Alpha virt. eigenvalues -- 2.25663 2.26591 2.27675 2.28828 2.31716 Alpha virt. eigenvalues -- 2.32003 2.33737 2.34720 2.35054 2.36913 Alpha virt. eigenvalues -- 2.38629 2.39680 2.40288 2.41497 2.41930 Alpha virt. eigenvalues -- 2.43120 2.45792 2.46553 2.48199 2.48306 Alpha virt. eigenvalues -- 2.49085 2.52012 2.52316 2.54963 2.57112 Alpha virt. eigenvalues -- 2.58555 2.60456 2.60634 2.63913 2.65718 Alpha virt. eigenvalues -- 2.67150 2.69382 2.69558 2.71777 2.72777 Alpha virt. eigenvalues -- 2.74667 2.76156 2.77033 2.78502 2.80130 Alpha virt. eigenvalues -- 2.80766 2.83484 2.84093 2.86434 2.87036 Alpha virt. eigenvalues -- 2.90578 2.92793 2.95346 2.96252 2.98847 Alpha virt. eigenvalues -- 3.00342 3.02296 3.02749 3.05286 3.07013 Alpha virt. eigenvalues -- 3.10270 3.12345 3.14344 3.15744 3.16239 Alpha virt. eigenvalues -- 3.17503 3.20926 3.23070 3.24104 3.25070 Alpha virt. eigenvalues -- 3.26677 3.27280 3.29284 3.30359 3.31344 Alpha virt. eigenvalues -- 3.32838 3.34960 3.37577 3.39173 3.40753 Alpha virt. eigenvalues -- 3.41978 3.43733 3.45137 3.45882 3.46894 Alpha virt. eigenvalues -- 3.47504 3.47804 3.48841 3.51420 3.52552 Alpha virt. eigenvalues -- 3.52676 3.54314 3.54920 3.57833 3.58727 Alpha virt. eigenvalues -- 3.59576 3.59972 3.61528 3.63328 3.63897 Alpha virt. eigenvalues -- 3.65086 3.67100 3.68446 3.69607 3.72322 Alpha virt. eigenvalues -- 3.73020 3.73788 3.74565 3.77267 3.77897 Alpha virt. eigenvalues -- 3.79469 3.79972 3.81852 3.82565 3.83748 Alpha virt. eigenvalues -- 3.85591 3.85881 3.87286 3.90839 3.92055 Alpha virt. eigenvalues -- 3.92968 3.94912 3.95609 3.97293 3.97794 Alpha virt. eigenvalues -- 3.99279 4.00578 4.01388 4.02243 4.04167 Alpha virt. eigenvalues -- 4.05148 4.06542 4.06797 4.08367 4.09243 Alpha virt. eigenvalues -- 4.10004 4.12753 4.13621 4.14139 4.14496 Alpha virt. eigenvalues -- 4.17565 4.18793 4.21309 4.21736 4.23458 Alpha virt. eigenvalues -- 4.24415 4.26384 4.26758 4.28502 4.29182 Alpha virt. eigenvalues -- 4.31238 4.32920 4.34161 4.34715 4.35705 Alpha virt. eigenvalues -- 4.37353 4.39221 4.40550 4.42394 4.43669 Alpha virt. eigenvalues -- 4.44312 4.46186 4.50039 4.51375 4.52170 Alpha virt. eigenvalues -- 4.53336 4.54428 4.55515 4.56934 4.58272 Alpha virt. eigenvalues -- 4.59850 4.60442 4.61055 4.62627 4.63783 Alpha virt. eigenvalues -- 4.65930 4.68247 4.70114 4.70414 4.73113 Alpha virt. eigenvalues -- 4.76017 4.77835 4.78536 4.82149 4.83654 Alpha virt. eigenvalues -- 4.85097 4.85389 4.87210 4.90341 4.91590 Alpha virt. eigenvalues -- 4.93770 4.94762 4.95428 4.97248 4.97892 Alpha virt. eigenvalues -- 4.99464 5.01021 5.04012 5.05161 5.05413 Alpha virt. eigenvalues -- 5.07967 5.09725 5.10720 5.11232 5.11755 Alpha virt. eigenvalues -- 5.13136 5.15841 5.16932 5.18439 5.20457 Alpha virt. eigenvalues -- 5.21140 5.21895 5.24100 5.24755 5.26279 Alpha virt. eigenvalues -- 5.28630 5.32466 5.33639 5.35211 5.35894 Alpha virt. eigenvalues -- 5.40643 5.44377 5.45332 5.49311 5.51906 Alpha virt. eigenvalues -- 5.53522 5.54766 5.58346 5.60589 5.63049 Alpha virt. eigenvalues -- 5.65427 5.68519 5.73968 5.80046 5.82517 Alpha virt. eigenvalues -- 5.87306 5.90216 5.91402 5.93086 5.93977 Alpha virt. eigenvalues -- 5.98402 6.02983 6.04495 6.05268 6.13363 Alpha virt. eigenvalues -- 6.13868 6.28120 6.30623 6.32161 6.33263 Alpha virt. eigenvalues -- 6.36225 6.39553 6.43580 6.48404 6.49281 Alpha virt. eigenvalues -- 6.51007 6.52432 6.53618 6.55679 6.56782 Alpha virt. eigenvalues -- 6.59910 6.64024 6.64564 6.66851 6.69825 Alpha virt. eigenvalues -- 6.73327 6.75005 6.75939 6.81437 6.83451 Alpha virt. eigenvalues -- 6.85936 6.88226 6.92056 6.93079 6.94079 Alpha virt. eigenvalues -- 6.95196 6.97905 6.98762 7.02137 7.03812 Alpha virt. eigenvalues -- 7.05615 7.07254 7.09864 7.14683 7.15907 Alpha virt. eigenvalues -- 7.23362 7.24729 7.30306 7.35560 7.40576 Alpha virt. eigenvalues -- 7.44713 7.51418 7.59325 7.68593 7.71793 Alpha virt. eigenvalues -- 7.78896 7.84073 8.11533 8.14778 8.31936 Alpha virt. eigenvalues -- 8.33344 14.48643 14.93165 15.34745 15.45510 Alpha virt. eigenvalues -- 16.27514 17.02444 17.47873 18.03477 18.92212 Beta occ. eigenvalues -- -19.32098 -19.31887 -19.31622 -19.31029 -10.35520 Beta occ. eigenvalues -- -10.35378 -10.30446 -10.29810 -10.28261 -1.22547 Beta occ. eigenvalues -- -1.22140 -1.03203 -1.01097 -0.87714 -0.84819 Beta occ. eigenvalues -- -0.78786 -0.70097 -0.67037 -0.64382 -0.61560 Beta occ. eigenvalues -- -0.57281 -0.56925 -0.54919 -0.52916 -0.51535 Beta occ. eigenvalues -- -0.50576 -0.49911 -0.48496 -0.47369 -0.45813 Beta occ. eigenvalues -- -0.44268 -0.43470 -0.40882 -0.38493 -0.36563 Beta occ. eigenvalues -- -0.36066 Beta virt. eigenvalues -- -0.01078 0.02701 0.03678 0.03841 0.04031 Beta virt. eigenvalues -- 0.05410 0.05587 0.05876 0.06060 0.07142 Beta virt. eigenvalues -- 0.07746 0.07985 0.08329 0.09064 0.10272 Beta virt. eigenvalues -- 0.11390 0.11529 0.11721 0.11909 0.12256 Beta virt. eigenvalues -- 0.13031 0.13343 0.13523 0.14201 0.14293 Beta virt. eigenvalues -- 0.15196 0.15559 0.15890 0.16650 0.16899 Beta virt. eigenvalues -- 0.17955 0.18094 0.18731 0.19420 0.19487 Beta virt. eigenvalues -- 0.20272 0.21117 0.21811 0.22241 0.22795 Beta virt. eigenvalues -- 0.23316 0.23751 0.24133 0.24502 0.24936 Beta virt. eigenvalues -- 0.25411 0.25672 0.26141 0.26855 0.26933 Beta virt. eigenvalues -- 0.27246 0.28147 0.28649 0.29427 0.29647 Beta virt. eigenvalues -- 0.30250 0.31462 0.31566 0.32223 0.33042 Beta virt. eigenvalues -- 0.33336 0.33829 0.34505 0.35036 0.35409 Beta virt. eigenvalues -- 0.35772 0.36281 0.36698 0.37111 0.37580 Beta virt. eigenvalues -- 0.38329 0.38972 0.39136 0.39551 0.39979 Beta virt. eigenvalues -- 0.40212 0.40595 0.40833 0.41313 0.41420 Beta virt. eigenvalues -- 0.41878 0.42474 0.43069 0.43524 0.43979 Beta virt. eigenvalues -- 0.44747 0.45130 0.45475 0.45873 0.46278 Beta virt. eigenvalues -- 0.46738 0.47596 0.48255 0.49271 0.49353 Beta virt. eigenvalues -- 0.49578 0.50276 0.50964 0.51133 0.51518 Beta virt. eigenvalues -- 0.52157 0.52716 0.52793 0.53527 0.54113 Beta virt. eigenvalues -- 0.54537 0.55396 0.55886 0.57012 0.57327 Beta virt. eigenvalues -- 0.57956 0.58624 0.59130 0.59579 0.60417 Beta virt. eigenvalues -- 0.60755 0.61108 0.62698 0.63069 0.63179 Beta virt. eigenvalues -- 0.64069 0.64606 0.65300 0.66428 0.67287 Beta virt. eigenvalues -- 0.68885 0.70936 0.71120 0.72273 0.72496 Beta virt. eigenvalues -- 0.72704 0.73445 0.74318 0.74887 0.76122 Beta virt. eigenvalues -- 0.76896 0.77213 0.77469 0.78621 0.78793 Beta virt. eigenvalues -- 0.79507 0.79824 0.80525 0.80642 0.82048 Beta virt. eigenvalues -- 0.82585 0.82917 0.83828 0.84282 0.85143 Beta virt. eigenvalues -- 0.85980 0.86716 0.87138 0.87418 0.88604 Beta virt. eigenvalues -- 0.88692 0.89485 0.89849 0.90591 0.90674 Beta virt. eigenvalues -- 0.91887 0.92547 0.93050 0.93687 0.94304 Beta virt. eigenvalues -- 0.95472 0.95681 0.95845 0.96680 0.96853 Beta virt. eigenvalues -- 0.97251 0.98383 0.98816 0.99599 0.99788 Beta virt. eigenvalues -- 1.01039 1.01305 1.01430 1.02166 1.02947 Beta virt. eigenvalues -- 1.03312 1.04251 1.05167 1.05450 1.06319 Beta virt. eigenvalues -- 1.06742 1.08115 1.09079 1.09938 1.10539 Beta virt. eigenvalues -- 1.10798 1.11532 1.12383 1.12815 1.13978 Beta virt. eigenvalues -- 1.14191 1.14481 1.15857 1.15980 1.16607 Beta virt. eigenvalues -- 1.17459 1.18086 1.18883 1.19543 1.20201 Beta virt. eigenvalues -- 1.20608 1.21970 1.22640 1.22999 1.24298 Beta virt. eigenvalues -- 1.25126 1.25518 1.26456 1.27751 1.28671 Beta virt. eigenvalues -- 1.28837 1.29593 1.29935 1.30359 1.31600 Beta virt. eigenvalues -- 1.32206 1.33532 1.33823 1.34945 1.35095 Beta virt. eigenvalues -- 1.35535 1.36351 1.37600 1.37805 1.38696 Beta virt. eigenvalues -- 1.39713 1.40164 1.41746 1.42260 1.42913 Beta virt. eigenvalues -- 1.43936 1.44533 1.46114 1.47123 1.47806 Beta virt. eigenvalues -- 1.48191 1.48670 1.49594 1.49794 1.51688 Beta virt. eigenvalues -- 1.52192 1.53186 1.53796 1.54272 1.56473 Beta virt. eigenvalues -- 1.56644 1.57011 1.57678 1.57970 1.58517 Beta virt. eigenvalues -- 1.58915 1.59380 1.60660 1.61196 1.62337 Beta virt. eigenvalues -- 1.62646 1.62947 1.63867 1.65262 1.66275 Beta virt. eigenvalues -- 1.66427 1.67469 1.68243 1.69092 1.69924 Beta virt. eigenvalues -- 1.70580 1.71373 1.72430 1.73348 1.73950 Beta virt. eigenvalues -- 1.74614 1.75455 1.76376 1.77007 1.77568 Beta virt. eigenvalues -- 1.78404 1.79709 1.79971 1.80786 1.81900 Beta virt. eigenvalues -- 1.82412 1.83375 1.85257 1.85616 1.85818 Beta virt. eigenvalues -- 1.87515 1.88579 1.89065 1.91382 1.91809 Beta virt. eigenvalues -- 1.92522 1.93679 1.94767 1.95734 1.96148 Beta virt. eigenvalues -- 1.97818 1.97986 1.99609 2.01330 2.01919 Beta virt. eigenvalues -- 2.03741 2.05335 2.05456 2.06923 2.07833 Beta virt. eigenvalues -- 2.08416 2.09515 2.11129 2.12094 2.12944 Beta virt. eigenvalues -- 2.13667 2.14642 2.15590 2.16821 2.17597 Beta virt. eigenvalues -- 2.18736 2.20405 2.20774 2.21882 2.22792 Beta virt. eigenvalues -- 2.24866 2.26001 2.26810 2.27793 2.28932 Beta virt. eigenvalues -- 2.31851 2.32230 2.33864 2.34858 2.35311 Beta virt. eigenvalues -- 2.37064 2.38904 2.39937 2.40448 2.41635 Beta virt. eigenvalues -- 2.42033 2.43183 2.45960 2.46783 2.48427 Beta virt. eigenvalues -- 2.48684 2.49249 2.52222 2.52392 2.55075 Beta virt. eigenvalues -- 2.57336 2.58752 2.60622 2.60719 2.64027 Beta virt. eigenvalues -- 2.65929 2.67293 2.69428 2.69662 2.71917 Beta virt. eigenvalues -- 2.72941 2.74812 2.76392 2.77184 2.78726 Beta virt. eigenvalues -- 2.80332 2.81188 2.83634 2.84193 2.86516 Beta virt. eigenvalues -- 2.87168 2.90892 2.93133 2.95604 2.96415 Beta virt. eigenvalues -- 2.99045 3.00739 3.02475 3.02852 3.05435 Beta virt. eigenvalues -- 3.07500 3.10410 3.12552 3.14700 3.16006 Beta virt. eigenvalues -- 3.16912 3.18078 3.21404 3.23257 3.24742 Beta virt. eigenvalues -- 3.25377 3.26840 3.27554 3.29719 3.31202 Beta virt. eigenvalues -- 3.31902 3.33147 3.35417 3.38052 3.39329 Beta virt. eigenvalues -- 3.41508 3.42349 3.43966 3.45584 3.46078 Beta virt. eigenvalues -- 3.47333 3.47906 3.48664 3.49335 3.51926 Beta virt. eigenvalues -- 3.52679 3.53185 3.54790 3.55400 3.58495 Beta virt. eigenvalues -- 3.59426 3.60034 3.60181 3.62179 3.64058 Beta virt. eigenvalues -- 3.64334 3.65580 3.67240 3.69309 3.70128 Beta virt. eigenvalues -- 3.72676 3.73475 3.74072 3.74846 3.77696 Beta virt. eigenvalues -- 3.78468 3.79741 3.80905 3.82627 3.83130 Beta virt. eigenvalues -- 3.84603 3.85942 3.86443 3.87645 3.91165 Beta virt. eigenvalues -- 3.92706 3.93392 3.95329 3.96061 3.97655 Beta virt. eigenvalues -- 3.98161 3.99598 4.01534 4.01955 4.02782 Beta virt. eigenvalues -- 4.04395 4.05611 4.06935 4.06963 4.08820 Beta virt. eigenvalues -- 4.09567 4.10325 4.12833 4.13758 4.14603 Beta virt. eigenvalues -- 4.14917 4.17831 4.19063 4.21698 4.21882 Beta virt. eigenvalues -- 4.24078 4.24786 4.26507 4.27008 4.28781 Beta virt. eigenvalues -- 4.29605 4.31364 4.33302 4.34392 4.34849 Beta virt. eigenvalues -- 4.35981 4.37823 4.39518 4.40880 4.42713 Beta virt. eigenvalues -- 4.43774 4.44494 4.46549 4.50238 4.51800 Beta virt. eigenvalues -- 4.52576 4.53853 4.54584 4.55685 4.57246 Beta virt. eigenvalues -- 4.58457 4.60039 4.60729 4.61511 4.62947 Beta virt. eigenvalues -- 4.64354 4.66202 4.68359 4.70265 4.70740 Beta virt. eigenvalues -- 4.73213 4.76162 4.78068 4.78849 4.82325 Beta virt. eigenvalues -- 4.83942 4.85311 4.85618 4.87431 4.90699 Beta virt. eigenvalues -- 4.91925 4.94101 4.95051 4.95694 4.97587 Beta virt. eigenvalues -- 4.98136 4.99636 5.01217 5.04275 5.05287 Beta virt. eigenvalues -- 5.05736 5.08211 5.09876 5.11067 5.11703 Beta virt. eigenvalues -- 5.11950 5.13431 5.16089 5.17027 5.18553 Beta virt. eigenvalues -- 5.20596 5.21534 5.22029 5.24456 5.25096 Beta virt. eigenvalues -- 5.26441 5.28762 5.32856 5.33975 5.35367 Beta virt. eigenvalues -- 5.36019 5.40760 5.44601 5.45524 5.49618 Beta virt. eigenvalues -- 5.52102 5.53831 5.54936 5.58462 5.60671 Beta virt. eigenvalues -- 5.63282 5.65524 5.68687 5.74401 5.80313 Beta virt. eigenvalues -- 5.82578 5.87492 5.90585 5.91467 5.93272 Beta virt. eigenvalues -- 5.94059 5.98565 6.03059 6.04876 6.05657 Beta virt. eigenvalues -- 6.13423 6.13941 6.28217 6.30657 6.32371 Beta virt. eigenvalues -- 6.33445 6.36473 6.39648 6.43612 6.48471 Beta virt. eigenvalues -- 6.49355 6.51070 6.52637 6.53657 6.55777 Beta virt. eigenvalues -- 6.56969 6.59940 6.64163 6.64735 6.67045 Beta virt. eigenvalues -- 6.69910 6.73414 6.75121 6.76019 6.81566 Beta virt. eigenvalues -- 6.83533 6.86064 6.88283 6.92116 6.93138 Beta virt. eigenvalues -- 6.94201 6.95335 6.97973 6.98874 7.02256 Beta virt. eigenvalues -- 7.03943 7.05740 7.07375 7.09930 7.14857 Beta virt. eigenvalues -- 7.16035 7.23506 7.24828 7.30520 7.35707 Beta virt. eigenvalues -- 7.40776 7.44850 7.51691 7.59401 7.68822 Beta virt. eigenvalues -- 7.71876 7.78939 7.84268 8.11667 8.14891 Beta virt. eigenvalues -- 8.32058 8.33381 14.48789 14.93210 15.34928 Beta virt. eigenvalues -- 15.45603 16.28911 17.02465 17.47923 18.03545 Beta virt. eigenvalues -- 18.92638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.317504 0.356926 0.424966 0.420334 -0.357100 -0.149361 2 H 0.356926 0.337437 -0.018585 -0.005707 0.013584 0.002818 3 H 0.424966 -0.018585 0.409081 0.001576 -0.032001 -0.025316 4 H 0.420334 -0.005707 0.001576 0.421715 -0.039213 -0.010628 5 C -0.357100 0.013584 -0.032001 -0.039213 5.825785 0.415978 6 H -0.149361 0.002818 -0.025316 -0.010628 0.415978 0.649067 7 C 0.098158 -0.002627 -0.025747 -0.015234 -0.189206 -0.005566 8 H -0.051158 0.002968 -0.004022 -0.039673 -0.100559 0.003183 9 C 0.017313 -0.000094 0.007895 0.005131 0.069514 -0.077427 10 H 0.012027 -0.000069 0.000522 0.002366 -0.045290 -0.042238 11 H 0.008314 0.000577 -0.000927 -0.000169 -0.034751 -0.000699 12 C -0.007804 0.000038 0.000133 0.001464 0.005476 0.004651 13 H 0.001246 -0.000001 0.000130 0.000097 0.007295 0.000299 14 H -0.000697 -0.000020 0.000075 -0.000208 -0.000631 0.000357 15 H 0.000144 0.000130 -0.000079 0.000240 -0.000349 0.000328 16 O 0.065861 -0.007090 0.018085 0.018402 -0.125265 -0.106021 17 O -0.013037 0.001489 -0.005628 -0.003075 -0.025422 -0.002524 18 H -0.000710 0.000167 0.000248 -0.000211 0.001828 -0.002477 19 O -0.015621 0.003485 0.000275 -0.006894 0.105637 0.005987 20 O -0.002581 -0.000593 -0.000720 -0.002534 -0.020343 -0.004736 7 8 9 10 11 12 1 C 0.098158 -0.051158 0.017313 0.012027 0.008314 -0.007804 2 H -0.002627 0.002968 -0.000094 -0.000069 0.000577 0.000038 3 H -0.025747 -0.004022 0.007895 0.000522 -0.000927 0.000133 4 H -0.015234 -0.039673 0.005131 0.002366 -0.000169 0.001464 5 C -0.189206 -0.100559 0.069514 -0.045290 -0.034751 0.005476 6 H -0.005566 0.003183 -0.077427 -0.042238 -0.000699 0.004651 7 C 5.566236 0.449169 -0.327485 -0.129528 0.024614 0.019912 8 H 0.449169 0.616100 -0.137571 -0.016021 0.000584 -0.000768 9 C -0.327485 -0.137571 6.933466 0.284678 0.015388 -0.162109 10 H -0.129528 -0.016021 0.284678 0.641523 0.015391 -0.081606 11 H 0.024614 0.000584 0.015388 0.015391 0.522758 -0.001598 12 C 0.019912 -0.000768 -0.162109 -0.081606 -0.001598 5.913194 13 H -0.004130 -0.003746 -0.003839 -0.009859 -0.001486 0.378969 14 H 0.015072 0.007174 -0.059434 -0.030474 -0.002975 0.429632 15 H -0.002642 -0.008719 -0.013222 0.004165 0.000513 0.402225 16 O 0.048031 0.042026 -0.014501 0.007200 0.027689 0.008743 17 O -0.015132 -0.005183 -0.017283 0.010459 0.167888 -0.006281 18 H -0.047380 0.000495 0.041639 0.004720 -0.000102 0.002254 19 O -0.192923 -0.080225 0.060699 0.045490 0.000654 0.000098 20 O -0.056417 0.023146 -0.019154 -0.006567 -0.000056 -0.004308 13 14 15 16 17 18 1 C 0.001246 -0.000697 0.000144 0.065861 -0.013037 -0.000710 2 H -0.000001 -0.000020 0.000130 -0.007090 0.001489 0.000167 3 H 0.000130 0.000075 -0.000079 0.018085 -0.005628 0.000248 4 H 0.000097 -0.000208 0.000240 0.018402 -0.003075 -0.000211 5 C 0.007295 -0.000631 -0.000349 -0.125265 -0.025422 0.001828 6 H 0.000299 0.000357 0.000328 -0.106021 -0.002524 -0.002477 7 C -0.004130 0.015072 -0.002642 0.048031 -0.015132 -0.047380 8 H -0.003746 0.007174 -0.008719 0.042026 -0.005183 0.000495 9 C -0.003839 -0.059434 -0.013222 -0.014501 -0.017283 0.041639 10 H -0.009859 -0.030474 0.004165 0.007200 0.010459 0.004720 11 H -0.001486 -0.002975 0.000513 0.027689 0.167888 -0.000102 12 C 0.378969 0.429632 0.402225 0.008743 -0.006281 0.002254 13 H 0.367260 0.000235 0.009085 -0.002297 0.001598 -0.001217 14 H 0.000235 0.372212 -0.007543 0.002850 -0.001315 0.000439 15 H 0.009085 -0.007543 0.345585 -0.000659 -0.000120 0.000617 16 O -0.002297 0.002850 -0.000659 8.668010 -0.166877 0.000179 17 O 0.001598 -0.001315 -0.000120 -0.166877 8.490339 -0.000170 18 H -0.001217 0.000439 0.000617 0.000179 -0.000170 0.581891 19 O 0.002305 -0.002484 0.000477 0.000461 0.003621 0.037052 20 O -0.003206 -0.002028 0.003559 -0.000236 -0.000071 0.192319 19 20 1 C -0.015621 -0.002581 2 H 0.003485 -0.000593 3 H 0.000275 -0.000720 4 H -0.006894 -0.002534 5 C 0.105637 -0.020343 6 H 0.005987 -0.004736 7 C -0.192923 -0.056417 8 H -0.080225 0.023146 9 C 0.060699 -0.019154 10 H 0.045490 -0.006567 11 H 0.000654 -0.000056 12 C 0.000098 -0.004308 13 H 0.002305 -0.003206 14 H -0.002484 -0.002028 15 H 0.000477 0.003559 16 O 0.000461 -0.000236 17 O 0.003621 -0.000071 18 H 0.037052 0.192319 19 O 8.700026 -0.149563 20 O -0.149563 8.376654 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008092 -0.000897 0.004864 -0.000953 0.002578 -0.005425 2 H -0.000897 -0.000556 0.000650 0.000210 0.000873 -0.000676 3 H 0.004864 0.000650 0.004955 -0.001676 -0.004046 -0.003688 4 H -0.000953 0.000210 -0.001676 0.002567 0.000127 0.000426 5 C 0.002578 0.000873 -0.004046 0.000127 0.038628 -0.009177 6 H -0.005425 -0.000676 -0.003688 0.000426 -0.009177 0.014938 7 C -0.006271 0.000296 -0.001815 -0.000649 0.002191 0.018396 8 H -0.000807 -0.000176 -0.000261 -0.000254 0.000538 0.000442 9 C 0.002167 -0.000366 0.001577 -0.000055 0.011911 -0.012777 10 H -0.000205 0.000001 0.000100 0.000090 -0.003187 -0.005199 11 H -0.000358 -0.000012 -0.000014 -0.000070 0.000003 0.000123 12 C -0.000038 0.000100 0.000049 0.000094 -0.002957 -0.001302 13 H -0.000003 0.000009 0.000048 -0.000062 0.000038 -0.000236 14 H 0.000023 0.000000 0.000001 -0.000020 0.000776 0.000172 15 H 0.000017 0.000003 0.000014 0.000031 -0.000695 -0.000095 16 O 0.000518 -0.000010 0.000361 -0.000087 -0.001117 -0.001039 17 O -0.000084 -0.000005 -0.000026 -0.000013 -0.002375 0.001594 18 H 0.000087 0.000003 0.000027 0.000012 0.000043 -0.000070 19 O 0.001457 -0.000256 -0.000480 0.000013 -0.004874 -0.003895 20 O -0.000429 -0.000054 0.000025 -0.000052 0.000280 0.000059 7 8 9 10 11 12 1 C -0.006271 -0.000807 0.002167 -0.000205 -0.000358 -0.000038 2 H 0.000296 -0.000176 -0.000366 0.000001 -0.000012 0.000100 3 H -0.001815 -0.000261 0.001577 0.000100 -0.000014 0.000049 4 H -0.000649 -0.000254 -0.000055 0.000090 -0.000070 0.000094 5 C 0.002191 0.000538 0.011911 -0.003187 0.000003 -0.002957 6 H 0.018396 0.000442 -0.012777 -0.005199 0.000123 -0.001302 7 C -0.039118 0.002171 -0.000720 -0.013706 0.002152 0.001577 8 H 0.002171 0.004714 -0.011126 -0.000923 -0.000209 0.000772 9 C -0.000720 -0.011126 1.241874 -0.040651 0.008635 -0.089709 10 H -0.013706 -0.000923 -0.040651 -0.024959 0.000022 0.003894 11 H 0.002152 -0.000209 0.008635 0.000022 -0.012865 -0.001234 12 C 0.001577 0.000772 -0.089709 0.003894 -0.001234 -0.017936 13 H -0.001057 0.000598 -0.010480 -0.000300 -0.000543 0.002522 14 H -0.001625 0.000399 0.000023 -0.007130 -0.000111 0.004165 15 H 0.003851 -0.000202 -0.018733 0.003460 0.000056 0.025863 16 O 0.000962 -0.000238 0.003287 0.001141 -0.000535 0.000213 17 O 0.004683 0.000411 -0.015989 -0.002755 0.004877 0.000461 18 H -0.001024 -0.000324 0.001028 0.000030 0.000015 0.000061 19 O -0.009144 0.000405 -0.037007 0.009369 0.000037 0.003805 20 O 0.001305 -0.001047 -0.002586 -0.001141 0.000007 0.001661 13 14 15 16 17 18 1 C -0.000003 0.000023 0.000017 0.000518 -0.000084 0.000087 2 H 0.000009 0.000000 0.000003 -0.000010 -0.000005 0.000003 3 H 0.000048 0.000001 0.000014 0.000361 -0.000026 0.000027 4 H -0.000062 -0.000020 0.000031 -0.000087 -0.000013 0.000012 5 C 0.000038 0.000776 -0.000695 -0.001117 -0.002375 0.000043 6 H -0.000236 0.000172 -0.000095 -0.001039 0.001594 -0.000070 7 C -0.001057 -0.001625 0.003851 0.000962 0.004683 -0.001024 8 H 0.000598 0.000399 -0.000202 -0.000238 0.000411 -0.000324 9 C -0.010480 0.000023 -0.018733 0.003287 -0.015989 0.001028 10 H -0.000300 -0.007130 0.003460 0.001141 -0.002755 0.000030 11 H -0.000543 -0.000111 0.000056 -0.000535 0.004877 0.000015 12 C 0.002522 0.004165 0.025863 0.000213 0.000461 0.000061 13 H 0.007953 0.005914 -0.003101 -0.000109 -0.000076 0.000004 14 H 0.005914 0.016641 -0.007318 -0.000267 0.000495 -0.000091 15 H -0.003101 -0.007318 0.045676 0.000033 -0.000081 0.000125 16 O -0.000109 -0.000267 0.000033 -0.003077 0.001384 -0.000004 17 O -0.000076 0.000495 -0.000081 0.001384 0.028416 -0.000013 18 H 0.000004 -0.000091 0.000125 -0.000004 -0.000013 -0.000841 19 O -0.000032 -0.000474 0.000511 0.000770 -0.000447 0.000258 20 O -0.000245 -0.000040 0.000745 -0.000016 -0.000040 0.001372 19 20 1 C 0.001457 -0.000429 2 H -0.000256 -0.000054 3 H -0.000480 0.000025 4 H 0.000013 -0.000052 5 C -0.004874 0.000280 6 H -0.003895 0.000059 7 C -0.009144 0.001305 8 H 0.000405 -0.001047 9 C -0.037007 -0.002586 10 H 0.009369 -0.001141 11 H 0.000037 0.000007 12 C 0.003805 0.001661 13 H -0.000032 -0.000245 14 H -0.000474 -0.000040 15 H 0.000511 0.000745 16 O 0.000770 -0.000016 17 O -0.000447 -0.000040 18 H 0.000258 0.001372 19 O 0.090174 0.002286 20 O 0.002286 -0.003949 Mulliken charges and spin densities: 1 2 1 C -1.124722 0.004334 2 H 0.315167 -0.000862 3 H 0.250040 0.000666 4 H 0.252222 -0.000322 5 C 0.525035 0.029560 6 H 0.344327 -0.007430 7 C 0.792826 -0.037545 8 H 0.302799 -0.005117 9 C -0.603604 1.030302 10 H 0.333112 -0.082048 11 H 0.258393 -0.000024 12 C -0.902314 -0.067941 13 H 0.261261 0.000842 14 H 0.279762 0.011532 15 H 0.266264 0.050157 16 O -0.484591 0.002169 17 O -0.413276 0.020416 18 H 0.188421 0.000697 19 O -0.518558 0.052475 20 O -0.322564 -0.001860 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.307293 0.003815 5 C 0.869362 0.022130 7 C 1.095625 -0.042662 9 C -0.270492 0.948254 12 C -0.095027 -0.005409 16 O -0.484591 0.002169 17 O -0.154883 0.020392 19 O -0.518558 0.052475 20 O -0.134143 -0.001163 Electronic spatial extent (au): = 1425.7453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3562 Y= 1.1371 Z= -0.6335 Tot= 2.6919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8886 YY= -52.3059 ZZ= -53.6683 XY= -6.0186 XZ= 3.3093 YZ= 0.5706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9343 YY= 2.6484 ZZ= 1.2859 XY= -6.0186 XZ= 3.3093 YZ= 0.5706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.7485 YYY= 11.1138 ZZZ= -2.7619 XYY= 5.7573 XXY= -8.2380 XXZ= -13.9647 XZZ= -5.2204 YZZ= -2.0536 YYZ= -1.1669 XYZ= -1.7885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.3178 YYYY= -680.8774 ZZZZ= -140.2166 XXXY= 4.0623 XXXZ= 46.8277 YYYX= 22.6611 YYYZ= -3.2443 ZZZX= 6.9646 ZZZY= -0.2014 XXYY= -279.5121 XXZZ= -171.3476 YYZZ= -142.4167 XXYZ= 17.4221 YYXZ= 4.4509 ZZXY= 9.2279 N-N= 4.969193721756D+02 E-N=-2.160929424271D+03 KE= 4.946505050206D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00188 2.11534 0.75481 0.70560 2 H(1) 0.00009 0.38886 0.13875 0.12971 3 H(1) 0.00083 3.70228 1.32107 1.23495 4 H(1) -0.00002 -0.07815 -0.02788 -0.02607 5 C(13) 0.01530 17.19619 6.13603 5.73603 6 H(1) -0.00041 -1.82876 -0.65255 -0.61001 7 C(13) -0.01665 -18.71228 -6.67701 -6.24174 8 H(1) 0.00053 2.35061 0.83876 0.78408 9 C(13) 0.03817 42.90550 15.30975 14.31173 10 H(1) -0.01271 -56.82379 -20.27614 -18.95438 11 H(1) -0.00206 -9.23008 -3.29352 -3.07882 12 C(13) -0.02430 -27.31654 -9.74722 -9.11182 13 H(1) 0.00873 39.00221 13.91696 13.00974 14 H(1) 0.00565 25.25829 9.01279 8.42526 15 H(1) 0.03172 141.77124 50.58750 47.28980 16 O(17) 0.00482 -2.92194 -1.04262 -0.97466 17 O(17) 0.00444 -2.68988 -0.95981 -0.89725 18 H(1) 0.00001 0.03491 0.01246 0.01165 19 O(17) 0.04620 -28.00457 -9.99273 -9.34132 20 O(17) -0.00006 0.03648 0.01302 0.01217 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000088 0.002897 -0.002985 2 Atom -0.000995 0.003445 -0.002450 3 Atom 0.000696 0.000800 -0.001496 4 Atom -0.000747 0.000969 -0.000222 5 Atom 0.033723 -0.008826 -0.024897 6 Atom 0.001142 0.000574 -0.001716 7 Atom -0.009891 0.009363 0.000527 8 Atom -0.007609 0.005196 0.002413 9 Atom 0.775923 -0.280034 -0.495889 10 Atom -0.013222 -0.054346 0.067568 11 Atom 0.026280 -0.008014 -0.018266 12 Atom 0.017737 -0.007395 -0.010342 13 Atom -0.008393 -0.004033 0.012426 14 Atom -0.005294 0.012571 -0.007277 15 Atom 0.009752 -0.004673 -0.005079 16 Atom 0.002809 0.002321 -0.005130 17 Atom 0.124146 -0.058402 -0.065744 18 Atom 0.003858 0.001495 -0.005353 19 Atom -0.121653 0.271783 -0.150129 20 Atom -0.000179 0.006148 -0.005970 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005428 0.002795 -0.003323 2 Atom -0.001539 0.000440 -0.000681 3 Atom -0.002111 0.000085 -0.000494 4 Atom -0.001963 0.001333 -0.002101 5 Atom -0.024594 -0.006857 0.002182 6 Atom -0.006338 -0.004328 0.003793 7 Atom -0.013038 0.002628 -0.004457 8 Atom -0.000059 0.002556 -0.014172 9 Atom 0.590202 0.236829 0.103154 10 Atom 0.026987 0.003907 -0.019439 11 Atom 0.004292 -0.005668 0.003743 12 Atom -0.000573 -0.005067 0.009485 13 Atom -0.001799 -0.005137 0.008648 14 Atom -0.008570 -0.000872 0.004566 15 Atom -0.004887 -0.008285 0.004925 16 Atom -0.010239 0.002824 0.001386 17 Atom -0.037493 -0.005858 -0.004416 18 Atom 0.006555 0.002013 0.001487 19 Atom 0.040248 0.007343 0.059350 20 Atom 0.020842 0.004691 -0.005784 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -0.623 -0.222 -0.208 -0.4367 0.0805 0.8960 1 C(13) Bbb -0.0041 -0.545 -0.195 -0.182 0.6896 0.6695 0.2760 Bcc 0.0087 1.169 0.417 0.390 -0.5777 0.7384 -0.3479 Baa -0.0026 -1.380 -0.492 -0.460 -0.2167 0.0548 0.9747 2 H(1) Bbb -0.0014 -0.765 -0.273 -0.255 0.9287 0.3192 0.1886 Bcc 0.0040 2.145 0.765 0.716 -0.3008 0.9461 -0.1201 Baa -0.0017 -0.931 -0.332 -0.310 0.3763 0.4674 0.7999 3 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 0.6174 0.5172 -0.5927 Bcc 0.0029 1.546 0.552 0.516 -0.6908 0.7169 -0.0939 Baa -0.0020 -1.085 -0.387 -0.362 0.8019 0.5899 0.0941 4 H(1) Bbb -0.0018 -0.939 -0.335 -0.313 -0.3777 0.3787 0.8449 Bcc 0.0038 2.024 0.722 0.675 -0.4628 0.7131 -0.5265 Baa -0.0258 -3.456 -1.233 -1.153 0.1528 0.0952 0.9837 5 C(13) Bbb -0.0199 -2.676 -0.955 -0.893 0.3962 0.9060 -0.1492 Bcc 0.0457 6.131 2.188 2.045 0.9054 -0.4125 -0.1007 Baa -0.0055 -2.954 -1.054 -0.986 0.7393 0.6434 0.1987 6 H(1) Bbb -0.0045 -2.392 -0.854 -0.798 0.1608 -0.4553 0.8757 Bcc 0.0100 5.346 1.908 1.783 0.6539 -0.6154 -0.4401 Baa -0.0165 -2.211 -0.789 -0.738 0.8940 0.4475 -0.0209 7 C(13) Bbb -0.0010 -0.139 -0.050 -0.046 -0.1124 0.2691 0.9565 Bcc 0.0175 2.350 0.839 0.784 -0.4336 0.8528 -0.2909 Baa -0.0114 -6.069 -2.166 -2.024 -0.4516 0.5790 0.6789 8 H(1) Bbb -0.0068 -3.623 -1.293 -1.209 0.8896 0.3506 0.2928 Bcc 0.0182 9.692 3.458 3.233 -0.0685 0.7361 -0.6734 Baa -0.5449 -73.116 -26.090 -24.389 -0.4338 0.8335 0.3423 9 C(13) Bbb -0.5373 -72.095 -25.725 -24.048 0.0032 -0.3785 0.9256 Bcc 1.0821 145.211 51.815 48.437 0.9010 0.4026 0.1615 Baa -0.0704 -37.551 -13.399 -12.526 -0.4306 0.8920 0.1379 10 H(1) Bbb -0.0002 -0.115 -0.041 -0.038 0.9025 0.4249 0.0698 Bcc 0.0706 37.665 13.440 12.564 -0.0037 -0.1545 0.9880 Baa -0.0205 -10.917 -3.896 -3.642 0.1435 -0.3300 0.9330 11 H(1) Bbb -0.0069 -3.703 -1.321 -1.235 -0.0629 0.9378 0.3414 Bcc 0.0274 14.620 5.217 4.877 0.9877 0.1077 -0.1138 Baa -0.0188 -2.523 -0.900 -0.842 0.0965 -0.6334 0.7678 12 C(13) Bbb 0.0000 -0.003 -0.001 -0.001 0.1984 0.7681 0.6088 Bcc 0.0188 2.527 0.902 0.843 0.9753 -0.0936 -0.1998 Baa -0.0096 -5.128 -1.830 -1.711 0.9606 -0.0952 0.2612 13 H(1) Bbb -0.0077 -4.093 -1.460 -1.365 0.1857 0.9189 -0.3480 Bcc 0.0173 9.221 3.290 3.076 -0.2069 0.3828 0.9004 Baa -0.0094 -4.999 -1.784 -1.667 0.7167 0.3990 -0.5719 14 H(1) Bbb -0.0075 -4.007 -1.430 -1.337 0.5969 0.0731 0.7990 Bcc 0.0169 9.006 3.214 3.004 -0.3606 0.9140 0.1858 Baa -0.0104 -5.533 -1.974 -1.846 0.2094 -0.5304 0.8215 15 H(1) Bbb -0.0052 -2.765 -0.986 -0.922 0.4743 0.7897 0.3890 Bcc 0.0156 8.298 2.961 2.768 0.8551 -0.3082 -0.4169 Baa -0.0096 0.698 0.249 0.233 0.6004 0.5778 -0.5529 16 O(17) Bbb -0.0032 0.233 0.083 0.078 0.3476 0.4340 0.8311 Bcc 0.0129 -0.931 -0.332 -0.311 0.7202 -0.6912 0.0598 Baa -0.0713 5.159 1.841 1.721 0.1533 0.6884 0.7089 17 O(17) Bbb -0.0604 4.368 1.559 1.457 -0.1197 -0.6992 0.7049 Bcc 0.1317 -9.527 -3.400 -3.178 0.9809 -0.1929 -0.0248 Baa -0.0058 -3.083 -1.100 -1.028 -0.1775 -0.0411 0.9833 18 H(1) Bbb -0.0040 -2.120 -0.756 -0.707 -0.6275 0.7744 -0.0809 Bcc 0.0098 5.202 1.856 1.735 0.7581 0.6314 0.1632 Baa -0.1584 11.463 4.090 3.824 -0.0537 -0.1315 0.9899 19 O(17) Bbb -0.1257 9.094 3.245 3.033 0.9935 -0.1065 0.0398 Bcc 0.2841 -20.557 -7.335 -6.857 0.1002 0.9856 0.1364 Baa -0.0216 1.559 0.556 0.520 0.6778 -0.5990 -0.4264 20 O(17) Bbb -0.0026 0.186 0.067 0.062 0.3528 -0.2439 0.9034 Bcc 0.0241 -1.746 -0.623 -0.582 0.6451 0.7627 -0.0460 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661438 0.000950607 -0.000531086 2 1 0.002249333 0.003016107 0.001057036 3 1 -0.003799169 0.001354179 0.000738566 4 1 -0.000133761 0.000454887 -0.003835443 5 6 0.002733035 0.004225623 0.003191488 6 1 -0.001038226 -0.000102901 0.002935423 7 6 -0.002504493 -0.004875679 -0.002978095 8 1 0.000747718 0.000635293 -0.002711857 9 6 -0.001408940 -0.000764038 0.000484323 10 1 0.000304840 -0.000712703 0.003784703 11 1 0.007847018 -0.007869550 -0.003355099 12 6 0.000212932 -0.000434645 0.000145395 13 1 -0.000851762 -0.000434651 -0.003882362 14 1 0.000006978 -0.004109838 0.001103982 15 1 0.004329976 0.000168160 -0.000732302 16 8 -0.003620340 0.006559181 -0.012853775 17 8 -0.011058413 -0.005239061 0.013653913 18 1 0.006115945 -0.001783558 0.009929091 19 8 -0.010431720 0.007695389 0.008809356 20 8 0.010960487 0.001267197 -0.014953259 ------------------------------------------------------------------- Cartesian Forces: Max 0.014953259 RMS 0.005220023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017740164 RMS 0.004079898 Search for a local minimum. Step number 1 out of a maximum of 98 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 0.00423 0.00515 0.00624 0.00854 Eigenvalues --- 0.00858 0.00964 0.00994 0.01217 0.04126 Eigenvalues --- 0.04570 0.04994 0.05582 0.05684 0.05725 Eigenvalues --- 0.07054 0.07259 0.07518 0.08291 0.15495 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16460 0.17501 Eigenvalues --- 0.19398 0.19874 0.22091 0.25000 0.25000 Eigenvalues --- 0.27148 0.29806 0.33089 0.33116 0.33140 Eigenvalues --- 0.33883 0.33909 0.34077 0.34105 0.34162 Eigenvalues --- 0.34333 0.34421 0.34813 0.37098 0.37891 Eigenvalues --- 0.38151 0.40159 0.51697 0.52518 RFO step: Lambda=-4.18641724D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05641137 RMS(Int)= 0.00182610 Iteration 2 RMS(Cart)= 0.00195769 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00001254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06626 -0.00389 0.00000 -0.01116 -0.01116 2.05509 R2 2.06772 -0.00408 0.00000 -0.01173 -0.01173 2.05599 R3 2.07154 -0.00379 0.00000 -0.01099 -0.01099 2.06055 R4 2.88352 -0.00669 0.00000 -0.02215 -0.02215 2.86137 R5 2.07058 -0.00304 0.00000 -0.00880 -0.00880 2.06178 R6 2.94039 -0.00816 0.00000 -0.02961 -0.02961 2.91077 R7 2.71338 -0.00972 0.00000 -0.02395 -0.02395 2.68944 R8 2.07528 -0.00283 0.00000 -0.00826 -0.00826 2.06702 R9 2.82149 -0.00669 0.00000 -0.01995 -0.01995 2.80154 R10 2.74524 -0.01041 0.00000 -0.02719 -0.02719 2.71805 R11 2.05980 -0.00384 0.00000 -0.01089 -0.01089 2.04891 R12 2.82196 -0.00689 0.00000 -0.02057 -0.02057 2.80139 R13 1.84891 -0.01159 0.00000 -0.02223 -0.02223 1.82667 R14 2.07484 -0.00393 0.00000 -0.01145 -0.01145 2.06339 R15 2.07199 -0.00423 0.00000 -0.01225 -0.01225 2.05974 R16 2.08807 -0.00430 0.00000 -0.01281 -0.01281 2.07526 R17 2.74146 -0.01693 0.00000 -0.04391 -0.04391 2.69755 R18 1.84106 -0.01177 0.00000 -0.02224 -0.02224 1.81882 R19 2.75699 -0.01774 0.00000 -0.04729 -0.04729 2.70971 A1 1.90710 0.00039 0.00000 0.00290 0.00290 1.90999 A2 1.89236 0.00052 0.00000 0.00230 0.00229 1.89465 A3 1.92093 -0.00033 0.00000 -0.00217 -0.00218 1.91875 A4 1.89287 0.00066 0.00000 0.00433 0.00433 1.89720 A5 1.91819 -0.00032 0.00000 -0.00148 -0.00148 1.91671 A6 1.93187 -0.00088 0.00000 -0.00565 -0.00565 1.92622 A7 1.93504 0.00021 0.00000 0.00460 0.00457 1.93961 A8 1.96507 -0.00051 0.00000 -0.00447 -0.00447 1.96060 A9 1.84034 0.00100 0.00000 0.00507 0.00503 1.84537 A10 1.91592 0.00008 0.00000 -0.00231 -0.00229 1.91363 A11 1.88689 0.00028 0.00000 0.00629 0.00625 1.89314 A12 1.91777 -0.00103 0.00000 -0.00864 -0.00863 1.90914 A13 1.88979 0.00035 0.00000 0.00199 0.00195 1.89174 A14 2.01258 -0.00184 0.00000 -0.01159 -0.01160 2.00098 A15 1.79646 0.00132 0.00000 0.00588 0.00585 1.80231 A16 1.92932 0.00051 0.00000 0.00042 0.00042 1.92974 A17 1.88207 0.00007 0.00000 0.00768 0.00766 1.88973 A18 1.94547 -0.00027 0.00000 -0.00284 -0.00283 1.94264 A19 2.03538 0.00054 0.00000 0.00282 0.00281 2.03818 A20 2.13635 -0.00160 0.00000 -0.00653 -0.00654 2.12980 A21 2.07843 0.00106 0.00000 0.00613 0.00612 2.08455 A22 1.95076 -0.00075 0.00000 -0.00472 -0.00473 1.94603 A23 1.95491 -0.00026 0.00000 -0.00125 -0.00125 1.95366 A24 1.94067 -0.00106 0.00000 -0.00665 -0.00667 1.93400 A25 1.89283 0.00063 0.00000 0.00416 0.00415 1.89698 A26 1.85291 0.00082 0.00000 0.00432 0.00430 1.85721 A27 1.86680 0.00077 0.00000 0.00503 0.00503 1.87183 A28 1.90918 -0.00339 0.00000 -0.01333 -0.01333 1.89585 A29 1.76841 -0.00080 0.00000 -0.00488 -0.00488 1.76353 A30 1.87935 -0.00402 0.00000 -0.01580 -0.01580 1.86355 A31 1.75130 -0.00090 0.00000 -0.00550 -0.00550 1.74580 D1 -1.14053 0.00029 0.00000 0.00312 0.00313 -1.13740 D2 1.01356 0.00019 0.00000 0.00028 0.00029 1.01385 D3 3.10456 -0.00071 0.00000 -0.00949 -0.00950 3.09506 D4 0.96063 0.00037 0.00000 0.00439 0.00440 0.96503 D5 3.11473 0.00027 0.00000 0.00156 0.00156 3.11629 D6 -1.07746 -0.00063 0.00000 -0.00822 -0.00823 -1.08569 D7 3.05108 0.00042 0.00000 0.00525 0.00526 3.05634 D8 -1.07801 0.00032 0.00000 0.00242 0.00242 -1.07560 D9 1.01299 -0.00058 0.00000 -0.00736 -0.00737 1.00562 D10 0.86528 0.00042 0.00000 -0.00721 -0.00719 0.85809 D11 3.03650 0.00004 0.00000 -0.01345 -0.01343 3.02306 D12 -1.12442 -0.00041 0.00000 -0.01937 -0.01937 -1.14379 D13 3.02998 0.00039 0.00000 -0.00615 -0.00615 3.02383 D14 -1.08199 0.00001 0.00000 -0.01240 -0.01239 -1.09438 D15 1.04028 -0.00044 0.00000 -0.01832 -0.01833 1.02195 D16 -1.18031 0.00016 0.00000 -0.00512 -0.00512 -1.18543 D17 0.99091 -0.00022 0.00000 -0.01136 -0.01136 0.97955 D18 3.11318 -0.00067 0.00000 -0.01728 -0.01730 3.09588 D19 2.66574 0.00085 0.00000 0.02802 0.02804 2.69378 D20 0.59519 -0.00005 0.00000 0.01693 0.01690 0.61209 D21 -1.49548 0.00028 0.00000 0.02097 0.02097 -1.47451 D22 1.07576 0.00016 0.00000 -0.00518 -0.00517 1.07060 D23 -2.34198 0.00034 0.00000 0.00578 0.00579 -2.33620 D24 -3.05701 -0.00035 0.00000 -0.01094 -0.01093 -3.06795 D25 -0.19157 -0.00018 0.00000 0.00002 0.00002 -0.19156 D26 -0.96399 -0.00011 0.00000 -0.00285 -0.00287 -0.96685 D27 1.90145 0.00007 0.00000 0.00811 0.00809 1.90954 D28 2.92285 0.00103 0.00000 0.01936 0.01938 2.94223 D29 0.92754 0.00001 0.00000 0.01138 0.01136 0.93891 D30 -1.19316 -0.00050 0.00000 0.00756 0.00755 -1.18561 D31 0.71147 -0.00011 0.00000 -0.00555 -0.00555 0.70592 D32 2.83970 -0.00003 0.00000 -0.00448 -0.00449 2.83522 D33 -1.35582 0.00004 0.00000 -0.00348 -0.00349 -1.35931 D34 -2.71280 -0.00002 0.00000 0.00510 0.00511 -2.70769 D35 -0.58457 0.00006 0.00000 0.00617 0.00617 -0.57840 D36 1.50309 0.00013 0.00000 0.00717 0.00717 1.51027 D37 1.56296 -0.00099 0.00000 -0.09507 -0.09507 1.46789 D38 2.07942 -0.00104 0.00000 -0.11153 -0.11153 1.96789 Item Value Threshold Converged? Maximum Force 0.017740 0.000450 NO RMS Force 0.004080 0.000300 NO Maximum Displacement 0.269573 0.001800 NO RMS Displacement 0.055916 0.001200 NO Predicted change in Energy=-2.170401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411790 -1.965954 0.459264 2 1 0 0.722720 -2.737519 0.123784 3 1 0 2.427203 -2.242608 0.183394 4 1 0 1.351553 -1.895479 1.545712 5 6 0 1.050595 -0.639615 -0.175623 6 1 0 1.189480 -0.670560 -1.257349 7 6 0 -0.392182 -0.208867 0.149064 8 1 0 -0.545220 -0.300994 1.228197 9 6 0 -0.749458 1.153686 -0.313150 10 1 0 -0.702626 1.335221 -1.381054 11 1 0 1.342585 1.933686 -0.324137 12 6 0 -1.459879 2.118829 0.559439 13 1 0 -1.085284 2.082512 1.584425 14 1 0 -1.372448 3.141139 0.191646 15 1 0 -2.530967 1.882169 0.611996 16 8 0 1.960781 0.309390 0.368821 17 8 0 2.104532 1.386349 -0.557032 18 1 0 -2.960930 -0.744452 -0.843730 19 8 0 -1.190792 -1.209338 -0.506741 20 8 0 -2.534122 -1.041878 -0.033951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087509 0.000000 3 H 1.087982 1.775880 0.000000 4 H 1.090396 1.768146 1.770150 0.000000 5 C 1.514173 2.144376 2.143252 2.151920 0.000000 6 H 2.161997 2.529371 2.465570 3.063306 1.091045 7 C 2.537300 2.763644 3.476523 2.799267 1.540315 8 H 2.682021 2.960415 3.700915 2.498188 2.152208 9 C 3.872954 4.183264 4.676809 4.143310 2.544609 10 H 4.330737 4.569832 5.004416 4.819028 2.902899 11 H 3.978153 4.733395 4.344585 4.261329 2.594069 12 C 4.994194 5.342065 5.854310 4.999155 3.801554 13 H 4.887888 5.351173 5.745182 4.665199 3.881974 14 H 5.822886 6.241231 6.589548 5.883978 4.505566 15 H 5.511507 5.671539 6.463817 5.496946 4.450542 16 O 2.342384 3.297953 2.600890 2.572484 1.423189 17 O 3.570810 4.402182 3.717751 3.969748 2.315337 18 H 4.723404 4.298567 5.686073 5.062786 4.068132 19 O 2.877336 2.528720 3.825417 3.338692 2.336245 20 O 4.082573 3.675201 5.109182 4.280472 3.609998 6 7 8 9 10 6 H 0.000000 7 C 2.166290 0.000000 8 H 3.053474 1.093818 0.000000 9 C 2.824688 1.482511 2.129216 0.000000 10 H 2.760167 2.195870 3.083856 1.084236 0.000000 11 H 2.770636 2.797118 3.311699 2.232749 2.378680 12 C 4.254470 2.593560 2.671963 1.482434 2.225531 13 H 4.563950 2.791249 2.469751 2.139227 3.082035 14 H 4.815819 3.490742 3.688771 2.143107 2.486642 15 H 4.883913 3.026738 3.014813 2.135499 2.759390 16 O 2.049302 2.419363 2.718665 2.919472 3.347854 17 O 2.357676 3.045795 3.613220 2.873825 2.926049 18 H 4.171624 2.805522 3.213284 2.962271 3.116680 19 O 2.553310 1.438332 2.062004 2.411666 2.734504 20 O 3.936978 2.305496 2.469344 2.843146 3.289326 11 12 13 14 15 11 H 0.000000 12 C 2.944280 0.000000 13 H 3.091813 1.091897 0.000000 14 H 3.015855 1.089969 1.772848 0.000000 15 H 3.985399 1.098181 1.753783 1.761780 0.000000 16 O 1.871015 3.874444 3.728293 4.377283 4.765351 17 O 0.966634 3.806318 3.904537 3.966005 4.806279 18 H 5.095355 3.524261 4.172015 4.323551 3.033668 19 O 4.041033 3.505117 3.901331 4.409920 3.550361 20 O 4.895616 3.390602 3.805271 4.347185 2.994547 16 17 18 19 20 16 O 0.000000 17 O 1.427483 0.000000 18 H 5.177268 5.502855 0.000000 19 O 3.606322 4.195150 1.860933 0.000000 20 O 4.710871 5.261845 0.962480 1.433914 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458430 -1.937387 0.452939 2 1 0 0.784016 -2.723026 0.120351 3 1 0 2.478073 -2.192707 0.172145 4 1 0 1.401877 -1.868589 1.539691 5 6 0 1.066664 -0.618630 -0.179609 6 1 0 1.201044 -0.646268 -1.261994 7 6 0 -0.383228 -0.218178 0.152090 8 1 0 -0.529205 -0.313879 1.231890 9 6 0 -0.771015 1.136802 -0.307789 10 1 0 -0.733030 1.319674 -1.375816 11 1 0 1.304237 1.960255 -0.328286 12 6 0 -1.497266 2.086598 0.568601 13 1 0 -1.117150 2.057716 1.591790 14 1 0 -1.432907 3.110646 0.200882 15 1 0 -2.562927 1.827638 0.626104 16 8 0 1.959433 0.348942 0.360979 17 8 0 2.076319 1.429010 -0.565035 18 1 0 -2.944920 -0.806832 -0.828815 19 8 0 -1.163901 -1.234837 -0.500408 20 8 0 -2.508179 -1.095598 -0.021202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9132927 1.2883321 0.8490460 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 503.5602655602 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 = 503.5486291806 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.000758 -0.001826 -0.011723 Ang= -1.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 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) = -497.833385465 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393500 -0.000547499 -0.000527696 2 1 0.000190670 -0.000269218 0.000143121 3 1 -0.000037443 -0.000319745 0.000112754 4 1 0.000031962 -0.000002957 0.000016025 5 6 0.002347277 0.001368885 0.003776623 6 1 0.000005533 -0.000328891 -0.000342148 7 6 0.000501842 -0.004721184 -0.003288462 8 1 -0.000001284 0.000125648 0.000157988 9 6 -0.001272563 0.001379097 0.000082107 10 1 -0.000281847 -0.000225703 -0.000302735 11 1 0.000046915 0.001797889 -0.001034184 12 6 0.000076280 0.000882048 0.000028902 13 1 -0.000056834 -0.000040431 -0.000108305 14 1 -0.000245100 0.000070166 0.000239598 15 1 -0.000044809 0.000002079 0.000149787 16 8 0.000566679 0.001606106 -0.005616632 17 8 0.000911399 -0.002206855 0.004549314 18 1 -0.002081303 0.000068094 0.001458204 19 8 -0.003651665 0.002943514 0.005840434 20 8 0.003387792 -0.001581044 -0.005334693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005840434 RMS 0.001962578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007507698 RMS 0.001461820 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-03 DEPred=-2.17D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7543D-01 Trust test= 9.06D-01 RLast= 1.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00423 0.00523 0.00644 0.00854 Eigenvalues --- 0.00858 0.00958 0.00993 0.01240 0.04145 Eigenvalues --- 0.04640 0.05054 0.05675 0.05729 0.05745 Eigenvalues --- 0.07086 0.07318 0.07521 0.08186 0.15457 Eigenvalues --- 0.15603 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16158 0.16520 0.17336 Eigenvalues --- 0.19187 0.19902 0.22068 0.23688 0.25017 Eigenvalues --- 0.27781 0.30196 0.32880 0.33113 0.33352 Eigenvalues --- 0.33887 0.33958 0.34091 0.34140 0.34236 Eigenvalues --- 0.34381 0.34632 0.34925 0.37132 0.37858 Eigenvalues --- 0.38304 0.41799 0.52138 0.52825 RFO step: Lambda=-8.96721551D-04 EMin= 2.32096794D-03 Quartic linear search produced a step of -0.07591. Iteration 1 RMS(Cart)= 0.04420260 RMS(Int)= 0.00068975 Iteration 2 RMS(Cart)= 0.00100580 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 0.00003 0.00085 -0.00329 -0.00244 2.05265 R2 2.05599 0.00002 0.00089 -0.00349 -0.00260 2.05339 R3 2.06055 0.00001 0.00083 -0.00327 -0.00244 2.05811 R4 2.86137 0.00085 0.00168 -0.00407 -0.00238 2.85899 R5 2.06178 0.00035 0.00067 -0.00171 -0.00104 2.06073 R6 2.91077 0.00290 0.00225 0.00090 0.00315 2.91392 R7 2.68944 0.00097 0.00182 -0.00498 -0.00316 2.68627 R8 2.06702 0.00015 0.00063 -0.00209 -0.00147 2.06555 R9 2.80154 0.00232 0.00151 0.00044 0.00195 2.80349 R10 2.71805 -0.00059 0.00206 -0.00962 -0.00756 2.71050 R11 2.04891 0.00025 0.00083 -0.00262 -0.00180 2.04711 R12 2.80139 0.00091 0.00156 -0.00368 -0.00211 2.79928 R13 1.82667 0.00073 0.00169 -0.00538 -0.00369 1.82298 R14 2.06339 -0.00012 0.00087 -0.00378 -0.00291 2.06048 R15 2.05974 -0.00003 0.00093 -0.00378 -0.00285 2.05689 R16 2.07526 0.00005 0.00097 -0.00372 -0.00275 2.07251 R17 2.69755 -0.00250 0.00333 -0.01925 -0.01592 2.68164 R18 1.81882 -0.00028 0.00169 -0.00718 -0.00549 1.81333 R19 2.70971 -0.00268 0.00359 -0.02089 -0.01730 2.69240 A1 1.90999 -0.00040 -0.00022 -0.00114 -0.00136 1.90863 A2 1.89465 -0.00016 -0.00017 -0.00030 -0.00047 1.89417 A3 1.91875 0.00044 0.00017 0.00197 0.00213 1.92088 A4 1.89720 -0.00016 -0.00033 0.00018 -0.00015 1.89705 A5 1.91671 0.00040 0.00011 0.00189 0.00200 1.91871 A6 1.92622 -0.00014 0.00043 -0.00264 -0.00221 1.92401 A7 1.93961 0.00028 -0.00035 -0.00654 -0.00693 1.93268 A8 1.96060 -0.00168 0.00034 -0.00950 -0.00920 1.95140 A9 1.84537 -0.00063 -0.00038 0.00006 -0.00026 1.84511 A10 1.91363 0.00012 0.00017 -0.00166 -0.00161 1.91203 A11 1.89314 -0.00047 -0.00047 0.00297 0.00247 1.89560 A12 1.90914 0.00244 0.00066 0.01567 0.01632 1.92546 A13 1.89174 -0.00090 -0.00015 -0.00580 -0.00592 1.88582 A14 2.00098 0.00159 0.00088 0.00705 0.00792 2.00889 A15 1.80231 0.00072 -0.00044 0.00968 0.00922 1.81152 A16 1.92974 -0.00036 -0.00003 -0.00567 -0.00570 1.92404 A17 1.88973 0.00000 -0.00058 -0.00208 -0.00265 1.88708 A18 1.94264 -0.00106 0.00021 -0.00277 -0.00264 1.94000 A19 2.03818 -0.00036 -0.00021 -0.00138 -0.00160 2.03659 A20 2.12980 0.00036 0.00050 -0.00073 -0.00024 2.12957 A21 2.08455 0.00000 -0.00046 0.00175 0.00128 2.08583 A22 1.94603 -0.00017 0.00036 -0.00264 -0.00228 1.94374 A23 1.95366 0.00052 0.00010 0.00304 0.00313 1.95679 A24 1.93400 0.00005 0.00051 -0.00194 -0.00144 1.93256 A25 1.89698 -0.00013 -0.00032 0.00084 0.00053 1.89751 A26 1.85721 -0.00010 -0.00033 -0.00011 -0.00044 1.85677 A27 1.87183 -0.00021 -0.00038 0.00082 0.00044 1.87227 A28 1.89585 0.00751 0.00101 0.02363 0.02464 1.92049 A29 1.76353 0.00352 0.00037 0.01873 0.01910 1.78264 A30 1.86355 0.00633 0.00120 0.01856 0.01976 1.88331 A31 1.74580 0.00460 0.00042 0.02472 0.02514 1.77094 D1 -1.13740 0.00000 -0.00024 0.00192 0.00166 -1.13574 D2 1.01385 -0.00086 -0.00002 -0.01208 -0.01208 1.00177 D3 3.09506 0.00078 0.00072 0.00173 0.00245 3.09751 D4 0.96503 0.00004 -0.00033 0.00294 0.00259 0.96762 D5 3.11629 -0.00082 -0.00012 -0.01105 -0.01115 3.10514 D6 -1.08569 0.00082 0.00062 0.00276 0.00339 -1.08230 D7 3.05634 0.00001 -0.00040 0.00271 0.00229 3.05863 D8 -1.07560 -0.00085 -0.00018 -0.01129 -0.01145 -1.08705 D9 1.00562 0.00079 0.00056 0.00252 0.00308 1.00870 D10 0.85809 0.00033 0.00055 0.05013 0.05066 0.90875 D11 3.02306 0.00030 0.00102 0.04321 0.04418 3.06725 D12 -1.14379 0.00037 0.00147 0.05028 0.05177 -1.09202 D13 3.02383 -0.00040 0.00047 0.03372 0.03418 3.05801 D14 -1.09438 -0.00044 0.00094 0.02679 0.02770 -1.06667 D15 1.02195 -0.00037 0.00139 0.03387 0.03529 1.05724 D16 -1.18543 0.00056 0.00039 0.04576 0.04617 -1.13926 D17 0.97955 0.00052 0.00086 0.03883 0.03969 1.01924 D18 3.09588 0.00060 0.00131 0.04591 0.04728 -3.14003 D19 2.69378 -0.00027 -0.00213 -0.03130 -0.03345 2.66033 D20 0.61209 -0.00003 -0.00128 -0.02519 -0.02645 0.58565 D21 -1.47451 -0.00131 -0.00159 -0.03408 -0.03568 -1.51019 D22 1.07060 0.00073 0.00039 0.02733 0.02772 1.09832 D23 -2.33620 0.00070 -0.00044 0.02603 0.02559 -2.31060 D24 -3.06795 0.00043 0.00083 0.02040 0.02121 -3.04673 D25 -0.19156 0.00040 0.00000 0.01910 0.01909 -0.17247 D26 -0.96685 -0.00051 0.00022 0.01213 0.01236 -0.95450 D27 1.90954 -0.00054 -0.00061 0.01083 0.01023 1.91977 D28 2.94223 -0.00071 -0.00147 0.00958 0.00811 2.95034 D29 0.93891 -0.00002 -0.00086 0.01242 0.01156 0.95047 D30 -1.18561 0.00109 -0.00057 0.02259 0.02201 -1.16360 D31 0.70592 -0.00001 0.00042 0.00382 0.00425 0.71017 D32 2.83522 0.00007 0.00034 0.00518 0.00552 2.84074 D33 -1.35931 0.00019 0.00027 0.00693 0.00719 -1.35212 D34 -2.70769 -0.00009 -0.00039 0.00202 0.00163 -2.70606 D35 -0.57840 -0.00001 -0.00047 0.00338 0.00291 -0.57549 D36 1.51027 0.00010 -0.00054 0.00512 0.00458 1.51484 D37 1.46789 0.00042 0.00722 0.01571 0.02293 1.49082 D38 1.96789 0.00001 0.00847 -0.04576 -0.03730 1.93059 Item Value Threshold Converged? Maximum Force 0.007508 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.211098 0.001800 NO RMS Displacement 0.044211 0.001200 NO Predicted change in Energy=-4.764277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398453 -1.965286 0.438725 2 1 0 0.704806 -2.723898 0.087684 3 1 0 2.410901 -2.248012 0.163541 4 1 0 1.333599 -1.912940 1.524638 5 6 0 1.053448 -0.624526 -0.171384 6 1 0 1.196700 -0.643869 -1.252254 7 6 0 -0.395139 -0.204783 0.149729 8 1 0 -0.536665 -0.276424 1.231199 9 6 0 -0.780211 1.145230 -0.329945 10 1 0 -0.767220 1.302815 -1.401628 11 1 0 1.454293 1.972550 -0.288787 12 6 0 -1.475203 2.119970 0.542502 13 1 0 -1.067202 2.109646 1.553596 14 1 0 -1.415906 3.134325 0.152225 15 1 0 -2.538643 1.868450 0.635428 16 8 0 1.972346 0.302567 0.391493 17 8 0 2.185288 1.381486 -0.505347 18 1 0 -2.970959 -0.762691 -0.816821 19 8 0 -1.191918 -1.222068 -0.472834 20 8 0 -2.533437 -1.066826 -0.018785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086218 0.000000 3 H 1.086605 1.772846 0.000000 4 H 1.089106 1.765750 1.767890 0.000000 5 C 1.512911 2.143836 2.142559 2.148252 0.000000 6 H 2.155518 2.522680 2.460088 3.056209 1.090493 7 C 2.529795 2.749486 3.471144 2.792260 1.541980 8 H 2.687927 2.973047 3.703403 2.502434 2.148691 9 C 3.874628 4.165314 4.684102 4.154525 2.553328 10 H 4.330996 4.538648 5.015833 4.828825 2.922837 11 H 4.004865 4.770754 4.351189 4.289535 2.630449 12 C 4.995797 5.331262 5.858727 5.011818 3.799469 13 H 4.891570 5.352762 5.746184 4.684643 3.866317 14 H 5.831700 6.230598 6.604099 5.909160 4.509034 15 H 5.498813 5.648862 6.454914 5.484876 4.446233 16 O 2.339816 3.295216 2.598027 2.569141 1.421515 17 O 3.565286 4.404281 3.697509 3.962254 2.327375 18 H 4.702594 4.263298 5.668483 5.033361 4.078178 19 O 2.844879 2.483392 3.799716 3.293241 2.342989 20 O 4.059102 3.639154 5.086740 4.248769 3.617273 6 7 8 9 10 6 H 0.000000 7 C 2.166173 0.000000 8 H 3.050755 1.093042 0.000000 9 C 2.821295 1.483544 2.125462 0.000000 10 H 2.769273 2.194995 3.078788 1.083285 0.000000 11 H 2.800048 2.890238 3.366327 2.383099 2.573341 12 C 4.242525 2.593315 2.664182 1.481315 2.224550 13 H 4.536506 2.789102 2.465510 2.135459 3.078037 14 H 4.803438 3.491648 3.683810 2.143150 2.487907 15 H 4.881380 3.021391 2.993885 2.132387 2.758166 16 O 2.049212 2.433278 2.708408 2.967680 3.423595 17 O 2.374287 3.099028 3.629502 2.980061 3.086553 18 H 4.192028 2.807192 3.218172 2.945606 3.076488 19 O 2.578237 1.434333 2.056047 2.407078 2.723612 20 O 3.951488 2.311673 2.484813 2.839686 3.262970 11 12 13 14 15 11 H 0.000000 12 C 3.048724 0.000000 13 H 3.125877 1.090358 0.000000 14 H 3.127659 1.088461 1.770706 0.000000 15 H 4.099823 1.096724 1.751099 1.759677 0.000000 16 O 1.876168 3.900173 3.722213 4.422256 4.781267 17 O 0.964680 3.878471 3.917671 4.058748 4.884058 18 H 5.229075 3.520623 4.182522 4.306271 3.036252 19 O 4.152336 3.504337 3.901575 4.406703 3.548692 20 O 5.021225 3.404493 3.835648 4.350607 3.007302 16 17 18 19 20 16 O 0.000000 17 O 1.419061 0.000000 18 H 5.199140 5.592977 0.000000 19 O 3.617201 4.264396 1.869316 0.000000 20 O 4.727118 5.338290 0.959575 1.424757 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390074 -1.969184 0.425550 2 1 0 0.690293 -2.724708 0.080065 3 1 0 2.399271 -2.257540 0.144333 4 1 0 1.332428 -1.914930 1.511775 5 6 0 1.048104 -0.627544 -0.184333 6 1 0 1.184348 -0.649195 -1.266065 7 6 0 -0.396218 -0.199852 0.145390 8 1 0 -0.531202 -0.269193 1.227847 9 6 0 -0.777372 1.151437 -0.333818 10 1 0 -0.770413 1.307398 -1.405795 11 1 0 1.461589 1.967252 -0.308142 12 6 0 -1.461738 2.131021 0.541598 13 1 0 -1.047348 2.120053 1.550082 14 1 0 -1.399701 3.144488 0.149447 15 1 0 -2.525848 1.885137 0.641678 16 8 0 1.975350 0.295600 0.371296 17 8 0 2.188125 1.372103 -0.528483 18 1 0 -2.981003 -0.745836 -0.803882 19 8 0 -1.202196 -1.213906 -0.470568 20 8 0 -2.539969 -1.051071 -0.008202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9247193 1.2676567 0.8376381 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 502.5379091647 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 = 502.5263188224 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.000953 0.001241 0.013178 Ang= 1.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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) = -497.833623676 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231271 -0.000766471 0.000024934 2 1 -0.000322373 -0.000625582 -0.000104368 3 1 0.000918154 -0.000310516 -0.000085406 4 1 0.000014719 -0.000144004 0.000964994 5 6 0.000497514 -0.000104709 -0.000104273 6 1 0.000203132 0.000353445 -0.000939099 7 6 -0.000475853 -0.000235720 -0.000072499 8 1 0.000114489 0.000138191 0.001207203 9 6 0.001098030 0.000631556 -0.000278118 10 1 0.000419738 0.000256551 -0.000920500 11 1 -0.001310303 0.001153308 0.000166807 12 6 0.000433973 0.000284440 -0.000166502 13 1 0.000215246 0.000120226 0.000999096 14 1 -0.000066035 0.000864590 -0.000245550 15 1 -0.001037363 -0.000089181 0.000322944 16 8 -0.000595212 -0.000090756 0.000426665 17 8 -0.000018682 -0.000692471 -0.000708721 18 1 -0.001236731 0.001036955 -0.002208704 19 8 -0.000442430 -0.000602162 -0.000220221 20 8 0.001358716 -0.001177691 0.001941318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208704 RMS 0.000729862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002807070 RMS 0.000934031 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-04 DEPred=-4.76D-04 R= 5.00D-01 Trust test= 5.00D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00424 0.00498 0.00642 0.00843 Eigenvalues --- 0.00855 0.00959 0.00989 0.01359 0.04325 Eigenvalues --- 0.04493 0.05014 0.05701 0.05724 0.05737 Eigenvalues --- 0.07073 0.07319 0.07598 0.08233 0.13398 Eigenvalues --- 0.15524 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16062 0.17082 0.18158 Eigenvalues --- 0.19425 0.20477 0.22115 0.24000 0.26808 Eigenvalues --- 0.28797 0.30534 0.32825 0.33111 0.33344 Eigenvalues --- 0.33905 0.34000 0.34091 0.34140 0.34282 Eigenvalues --- 0.34410 0.34725 0.35810 0.37103 0.37879 Eigenvalues --- 0.38865 0.42185 0.52146 0.54881 RFO step: Lambda=-2.70917600D-04 EMin= 2.65374110D-03 Quartic linear search produced a step of -0.32609. Iteration 1 RMS(Cart)= 0.05292218 RMS(Int)= 0.00062205 Iteration 2 RMS(Cart)= 0.00101276 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05265 0.00068 0.00080 -0.00014 0.00066 2.05331 R2 2.05339 0.00096 0.00085 0.00029 0.00114 2.05453 R3 2.05811 0.00096 0.00079 0.00040 0.00119 2.05930 R4 2.85899 0.00215 0.00078 0.00342 0.00420 2.86318 R5 2.06073 0.00095 0.00034 0.00124 0.00158 2.06232 R6 2.91392 0.00005 -0.00103 0.00249 0.00146 2.91538 R7 2.68627 -0.00105 0.00103 -0.00338 -0.00235 2.68392 R8 2.06555 0.00117 0.00048 0.00140 0.00188 2.06743 R9 2.80349 0.00170 -0.00064 0.00480 0.00416 2.80765 R10 2.71050 0.00092 0.00246 -0.00289 -0.00043 2.71007 R11 2.04711 0.00095 0.00059 0.00076 0.00135 2.04846 R12 2.79928 0.00152 0.00069 0.00189 0.00257 2.80186 R13 1.82298 0.00174 0.00120 0.00010 0.00130 1.82428 R14 2.06048 0.00101 0.00095 0.00021 0.00116 2.06164 R15 2.05689 0.00089 0.00093 0.00003 0.00096 2.05785 R16 2.07251 0.00105 0.00090 0.00046 0.00136 2.07387 R17 2.68164 0.00049 0.00519 -0.00870 -0.00351 2.67813 R18 1.81333 0.00273 0.00179 0.00014 0.00193 1.81527 R19 2.69240 -0.00022 0.00564 -0.01074 -0.00510 2.68730 A1 1.90863 -0.00015 0.00044 -0.00135 -0.00091 1.90772 A2 1.89417 -0.00021 0.00015 -0.00102 -0.00087 1.89331 A3 1.92088 0.00027 -0.00069 0.00260 0.00191 1.92279 A4 1.89705 -0.00021 0.00005 -0.00129 -0.00125 1.89580 A5 1.91871 0.00009 -0.00065 0.00155 0.00090 1.91961 A6 1.92401 0.00020 0.00072 -0.00058 0.00014 1.92415 A7 1.93268 -0.00054 0.00226 0.00001 0.00229 1.93496 A8 1.95140 0.00214 0.00300 0.00307 0.00609 1.95749 A9 1.84511 0.00112 0.00009 0.00493 0.00502 1.85013 A10 1.91203 -0.00026 0.00052 -0.00283 -0.00230 1.90972 A11 1.89560 0.00030 -0.00080 -0.00271 -0.00353 1.89207 A12 1.92546 -0.00281 -0.00532 -0.00242 -0.00777 1.91770 A13 1.88582 0.00066 0.00193 -0.00339 -0.00150 1.88432 A14 2.00889 -0.00246 -0.00258 -0.00469 -0.00728 2.00161 A15 1.81152 0.00051 -0.00301 0.00720 0.00421 1.81573 A16 1.92404 0.00035 0.00186 -0.00418 -0.00235 1.92169 A17 1.88708 -0.00013 0.00087 0.00309 0.00395 1.89103 A18 1.94000 0.00117 0.00086 0.00290 0.00380 1.94380 A19 2.03659 -0.00020 0.00052 -0.00035 0.00013 2.03672 A20 2.12957 0.00031 0.00008 0.00170 0.00174 2.13131 A21 2.08583 -0.00005 -0.00042 0.00206 0.00161 2.08744 A22 1.94374 0.00021 0.00074 -0.00055 0.00020 1.94394 A23 1.95679 0.00008 -0.00102 0.00235 0.00133 1.95812 A24 1.93256 0.00029 0.00047 0.00035 0.00082 1.93338 A25 1.89751 -0.00015 -0.00017 -0.00031 -0.00048 1.89703 A26 1.85677 -0.00028 0.00014 -0.00155 -0.00140 1.85537 A27 1.87227 -0.00019 -0.00014 -0.00051 -0.00065 1.87162 A28 1.92049 -0.00270 -0.00804 0.00881 0.00077 1.92126 A29 1.78264 0.00039 -0.00623 0.01369 0.00746 1.79009 A30 1.88331 0.00052 -0.00644 0.01405 0.00761 1.89091 A31 1.77094 0.00006 -0.00820 0.01616 0.00796 1.77890 D1 -1.13574 0.00000 -0.00054 0.00214 0.00161 -1.13414 D2 1.00177 0.00079 0.00394 0.00066 0.00459 1.00636 D3 3.09751 -0.00072 -0.00080 0.00253 0.00173 3.09925 D4 0.96762 0.00003 -0.00084 0.00311 0.00227 0.96989 D5 3.10514 0.00082 0.00363 0.00163 0.00526 3.11040 D6 -1.08230 -0.00069 -0.00110 0.00349 0.00240 -1.07991 D7 3.05863 -0.00004 -0.00075 0.00213 0.00138 3.06001 D8 -1.08705 0.00075 0.00373 0.00065 0.00437 -1.08267 D9 1.00870 -0.00076 -0.00101 0.00251 0.00151 1.01021 D10 0.90875 0.00025 -0.01652 -0.03855 -0.05507 0.85368 D11 3.06725 -0.00051 -0.01441 -0.04996 -0.06435 3.00289 D12 -1.09202 -0.00012 -0.01688 -0.04401 -0.06090 -1.15293 D13 3.05801 0.00085 -0.01115 -0.03844 -0.04960 3.00841 D14 -1.06667 0.00009 -0.00903 -0.04986 -0.05889 -1.12556 D15 1.05724 0.00048 -0.01151 -0.04391 -0.05543 1.00181 D16 -1.13926 -0.00068 -0.01505 -0.04505 -0.06010 -1.19936 D17 1.01924 -0.00144 -0.01294 -0.05646 -0.06938 0.94986 D18 -3.14003 -0.00105 -0.01542 -0.05051 -0.06593 3.07723 D19 2.66033 0.00018 0.01091 0.01642 0.02734 2.68767 D20 0.58565 0.00005 0.00862 0.01512 0.02375 0.60940 D21 -1.51019 0.00188 0.01164 0.02173 0.03335 -1.47684 D22 1.09832 0.00006 -0.00904 0.01152 0.00248 1.10079 D23 -2.31060 0.00032 -0.00834 0.02613 0.01778 -2.29283 D24 -3.04673 -0.00060 -0.00692 0.00027 -0.00664 -3.05337 D25 -0.17247 -0.00034 -0.00622 0.01488 0.00867 -0.16380 D26 -0.95450 0.00022 -0.00403 0.00326 -0.00077 -0.95527 D27 1.91977 0.00048 -0.00334 0.01787 0.01453 1.93430 D28 2.95034 0.00101 -0.00264 0.00989 0.00725 2.95758 D29 0.95047 0.00008 -0.00377 0.00904 0.00527 0.95574 D30 -1.16360 -0.00098 -0.00718 0.01042 0.00324 -1.16036 D31 0.71017 -0.00010 -0.00138 -0.00321 -0.00460 0.70557 D32 2.84074 -0.00009 -0.00180 -0.00232 -0.00412 2.83661 D33 -1.35212 -0.00007 -0.00234 -0.00115 -0.00350 -1.35562 D34 -2.70606 0.00015 -0.00053 0.01144 0.01092 -2.69514 D35 -0.57549 0.00016 -0.00095 0.01233 0.01139 -0.56410 D36 1.51484 0.00018 -0.00149 0.01350 0.01201 1.52686 D37 1.49082 -0.00019 -0.00748 -0.00426 -0.01174 1.47908 D38 1.93059 -0.00032 0.01216 -0.05141 -0.03925 1.89134 Item Value Threshold Converged? Maximum Force 0.002807 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.170208 0.001800 NO RMS Displacement 0.052876 0.001200 NO Predicted change in Energy=-1.869809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415752 -1.958601 0.476654 2 1 0 0.734361 -2.740005 0.151477 3 1 0 2.432763 -2.234177 0.208748 4 1 0 1.352305 -1.874358 1.561275 5 6 0 1.047880 -0.640671 -0.174003 6 1 0 1.187221 -0.688765 -1.255333 7 6 0 -0.404138 -0.223068 0.137985 8 1 0 -0.557103 -0.314832 1.217380 9 6 0 -0.767330 1.144585 -0.314844 10 1 0 -0.736627 1.328196 -1.382738 11 1 0 1.364223 1.962662 -0.353225 12 6 0 -1.447828 2.115073 0.575891 13 1 0 -1.044654 2.075654 1.588865 14 1 0 -1.368133 3.136942 0.208078 15 1 0 -2.516976 1.882392 0.660543 16 8 0 1.950639 0.321267 0.352178 17 8 0 2.111942 1.389827 -0.564680 18 1 0 -2.967643 -0.709500 -0.875346 19 8 0 -1.200931 -1.219326 -0.517193 20 8 0 -2.548392 -1.067579 -0.088736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086565 0.000000 3 H 1.087210 1.773050 0.000000 4 H 1.089737 1.765993 1.768103 0.000000 5 C 1.515132 2.147424 2.145614 2.150778 0.000000 6 H 2.159743 2.528197 2.466416 3.060419 1.091330 7 C 2.537474 2.762487 3.478157 2.799573 1.542753 8 H 2.672604 2.947116 3.693308 2.489222 2.148974 9 C 3.875833 4.190772 4.683031 4.138441 2.549895 10 H 4.346620 4.589976 5.026764 4.825681 2.919237 11 H 4.008448 4.771428 4.367041 4.288143 2.628600 12 C 4.980438 5.339837 5.840356 4.972653 3.792760 13 H 4.854465 5.331186 5.707171 4.620473 3.855493 14 H 5.812634 6.241970 6.579949 5.860465 4.500386 15 H 5.500309 5.674231 6.453695 5.467707 4.446405 16 O 2.345080 3.300151 2.604479 2.576953 1.420270 17 O 3.575056 4.412042 3.719479 3.968833 2.325463 18 H 4.754189 4.345360 5.715268 5.094701 4.076892 19 O 2.895045 2.550478 3.841958 3.356801 2.347290 20 O 4.102197 3.692043 5.124583 4.311481 3.622526 6 7 8 9 10 6 H 0.000000 7 C 2.165786 0.000000 8 H 3.049065 1.094035 0.000000 9 C 2.840063 1.485745 2.126453 0.000000 10 H 2.790260 2.197627 3.080971 1.083999 0.000000 11 H 2.806277 2.854086 3.368274 2.283471 2.424049 12 C 4.261264 2.597682 2.666334 1.482678 2.227377 13 H 4.551125 2.792747 2.467819 2.137266 3.079610 14 H 4.827778 3.496265 3.686625 2.145670 2.490192 15 H 4.899235 3.028219 2.996492 2.134713 2.766184 16 O 2.046231 2.426346 2.727997 2.917212 3.353392 17 O 2.377531 3.070151 3.633924 2.900477 2.964348 18 H 4.172256 2.799109 3.216515 2.931411 3.063835 19 O 2.555311 1.434108 2.059458 2.411852 2.730314 20 O 3.931825 2.315691 2.497558 2.849030 3.270576 11 12 13 14 15 11 H 0.000000 12 C 2.965487 0.000000 13 H 3.096316 1.090971 0.000000 14 H 3.026511 1.088969 1.771311 0.000000 15 H 4.012216 1.097444 1.751246 1.760244 0.000000 16 O 1.880333 3.849333 3.684976 4.354657 4.742550 17 O 0.965369 3.807735 3.882295 3.969949 4.813593 18 H 5.116456 3.520531 4.186562 4.304341 3.046303 19 O 4.090470 3.517671 3.913668 4.419394 3.569270 20 O 4.955892 3.432527 3.867232 4.377111 3.043803 16 17 18 19 20 16 O 0.000000 17 O 1.417203 0.000000 18 H 5.172891 5.505077 0.000000 19 O 3.614087 4.217233 1.873358 0.000000 20 O 4.729120 5.289998 0.960597 1.422060 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421883 -1.959513 0.476510 2 1 0 0.734413 -2.739747 0.161479 3 1 0 2.435012 -2.239458 0.198616 4 1 0 1.370445 -1.871253 1.561448 5 6 0 1.051400 -0.642638 -0.174802 6 1 0 1.178883 -0.694993 -1.257396 7 6 0 -0.395760 -0.219044 0.151364 8 1 0 -0.537353 -0.306506 1.232667 9 6 0 -0.759258 1.148231 -0.302359 10 1 0 -0.739487 1.327992 -1.371166 11 1 0 1.374474 1.958968 -0.366651 12 6 0 -1.426845 2.124128 0.592228 13 1 0 -1.012879 2.086900 1.600923 14 1 0 -1.347721 3.144426 0.219958 15 1 0 -2.495786 1.895356 0.689243 16 8 0 1.962999 0.318087 0.338189 17 8 0 2.117948 1.382874 -0.584136 18 1 0 -2.971677 -0.700370 -0.832499 19 8 0 -1.202908 -1.214897 -0.491639 20 8 0 -2.545145 -1.057101 -0.049198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9076558 1.2785507 0.8457623 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 503.0493919880 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 = 503.0377559126 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000006 -0.002662 -0.002034 Ang= 0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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) = -497.833727540 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165770 0.000726266 0.000144644 2 1 -0.000585172 -0.000261194 -0.000374733 3 1 0.000491186 -0.000207694 -0.000158225 4 1 0.000050906 -0.000017457 0.000546384 5 6 -0.000258016 0.000331505 -0.001250232 6 1 -0.000069450 -0.000175825 -0.000593924 7 6 -0.001062000 0.000243807 0.000556918 8 1 -0.000335209 0.000087187 0.000535472 9 6 -0.000164981 0.000187830 -0.000405207 10 1 -0.000255478 0.000060717 -0.000490532 11 1 -0.001384177 0.000361492 0.000945439 12 6 0.000180240 -0.000183789 -0.000022184 13 1 0.000227561 0.000074775 0.000548713 14 1 -0.000017951 0.000492704 -0.000208240 15 1 -0.000604737 -0.000018805 0.000162815 16 8 0.000345535 -0.000613162 0.002275181 17 8 0.001910406 -0.000481323 -0.001981637 18 1 -0.000135274 0.000791835 -0.001789570 19 8 0.001482222 -0.000807370 -0.001144992 20 8 0.000018620 -0.000591496 0.002703910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002703910 RMS 0.000811378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819191 RMS 0.000574129 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-04 DEPred=-1.87D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 8.4853D-01 5.8935D-01 Trust test= 5.55D-01 RLast= 1.96D-01 DXMaxT set to 5.89D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00324 0.00426 0.00448 0.00640 0.00803 Eigenvalues --- 0.00855 0.00955 0.01004 0.01449 0.04285 Eigenvalues --- 0.04711 0.05181 0.05696 0.05711 0.05747 Eigenvalues --- 0.07063 0.07326 0.07873 0.08167 0.15460 Eigenvalues --- 0.15734 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16029 0.16456 0.17652 0.18238 Eigenvalues --- 0.19704 0.22033 0.23143 0.24047 0.26696 Eigenvalues --- 0.28561 0.31403 0.32762 0.33134 0.33279 Eigenvalues --- 0.33905 0.33995 0.34090 0.34142 0.34275 Eigenvalues --- 0.34427 0.34714 0.35434 0.36794 0.37830 Eigenvalues --- 0.38672 0.42123 0.52119 0.54085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.60404324D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66307 0.33693 Iteration 1 RMS(Cart)= 0.02643981 RMS(Int)= 0.00016764 Iteration 2 RMS(Cart)= 0.00025975 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05331 0.00067 -0.00022 0.00161 0.00139 2.05470 R2 2.05453 0.00055 -0.00039 0.00172 0.00133 2.05586 R3 2.05930 0.00054 -0.00040 0.00171 0.00131 2.06062 R4 2.86318 -0.00011 -0.00141 0.00239 0.00098 2.86416 R5 2.06232 0.00059 -0.00053 0.00185 0.00131 2.06363 R6 2.91538 0.00081 -0.00049 0.00222 0.00172 2.91711 R7 2.68392 0.00052 0.00079 -0.00013 0.00066 2.68458 R8 2.06743 0.00057 -0.00063 0.00201 0.00138 2.06881 R9 2.80765 0.00085 -0.00140 0.00345 0.00205 2.80970 R10 2.71007 -0.00023 0.00014 0.00033 0.00048 2.71055 R11 2.04846 0.00049 -0.00045 0.00165 0.00119 2.04965 R12 2.80186 0.00062 -0.00087 0.00264 0.00177 2.80362 R13 1.82428 0.00149 -0.00044 0.00262 0.00218 1.82647 R14 2.06164 0.00059 -0.00039 0.00182 0.00143 2.06306 R15 2.05785 0.00053 -0.00032 0.00162 0.00130 2.05915 R16 2.07387 0.00061 -0.00046 0.00196 0.00151 2.07537 R17 2.67813 0.00064 0.00118 0.00071 0.00189 2.68002 R18 1.81527 0.00182 -0.00065 0.00340 0.00274 1.81801 R19 2.68730 0.00041 0.00172 -0.00027 0.00145 2.68875 A1 1.90772 0.00014 0.00031 -0.00026 0.00005 1.90777 A2 1.89331 0.00014 0.00029 -0.00009 0.00020 1.89351 A3 1.92279 -0.00052 -0.00064 -0.00100 -0.00164 1.92115 A4 1.89580 -0.00008 0.00042 -0.00051 -0.00009 1.89572 A5 1.91961 0.00013 -0.00030 0.00077 0.00047 1.92007 A6 1.92415 0.00020 -0.00005 0.00107 0.00103 1.92517 A7 1.93496 0.00020 -0.00077 0.00043 -0.00034 1.93462 A8 1.95749 -0.00064 -0.00205 0.00132 -0.00073 1.95676 A9 1.85013 -0.00073 -0.00169 -0.00022 -0.00192 1.84821 A10 1.90972 0.00001 0.00078 -0.00052 0.00027 1.90999 A11 1.89207 0.00012 0.00119 0.00084 0.00204 1.89411 A12 1.91770 0.00108 0.00262 -0.00188 0.00075 1.91845 A13 1.88432 0.00000 0.00050 0.00047 0.00098 1.88530 A14 2.00161 0.00126 0.00245 -0.00122 0.00124 2.00285 A15 1.81573 -0.00146 -0.00142 -0.00319 -0.00461 1.81112 A16 1.92169 -0.00041 0.00079 -0.00017 0.00063 1.92232 A17 1.89103 0.00028 -0.00133 0.00181 0.00048 1.89151 A18 1.94380 0.00026 -0.00128 0.00232 0.00104 1.94484 A19 2.03672 0.00009 -0.00005 0.00026 0.00023 2.03695 A20 2.13131 -0.00011 -0.00059 0.00065 0.00007 2.13138 A21 2.08744 0.00001 -0.00054 0.00050 -0.00003 2.08741 A22 1.94394 0.00006 -0.00007 0.00053 0.00046 1.94441 A23 1.95812 -0.00007 -0.00045 0.00016 -0.00028 1.95784 A24 1.93338 0.00023 -0.00028 0.00137 0.00110 1.93448 A25 1.89703 -0.00004 0.00016 -0.00057 -0.00041 1.89662 A26 1.85537 -0.00009 0.00047 -0.00087 -0.00040 1.85497 A27 1.87162 -0.00010 0.00022 -0.00075 -0.00053 1.87109 A28 1.92126 -0.00113 -0.00026 -0.00385 -0.00411 1.91716 A29 1.79009 -0.00153 -0.00251 -0.00244 -0.00495 1.78514 A30 1.89091 -0.00140 -0.00256 -0.00035 -0.00292 1.88800 A31 1.77890 -0.00130 -0.00268 -0.00196 -0.00464 1.77427 D1 -1.13414 0.00003 -0.00054 -0.00165 -0.00219 -1.13633 D2 1.00636 -0.00028 -0.00155 -0.00106 -0.00261 1.00375 D3 3.09925 0.00021 -0.00058 -0.00274 -0.00333 3.09592 D4 0.96989 -0.00005 -0.00076 -0.00212 -0.00288 0.96701 D5 3.11040 -0.00036 -0.00177 -0.00153 -0.00330 3.10710 D6 -1.07991 0.00013 -0.00081 -0.00321 -0.00402 -1.08392 D7 3.06001 0.00006 -0.00047 -0.00158 -0.00205 3.05796 D8 -1.08267 -0.00025 -0.00147 -0.00099 -0.00247 -1.08514 D9 1.01021 0.00024 -0.00051 -0.00267 -0.00318 1.00703 D10 0.85368 -0.00018 0.01855 0.01299 0.03155 0.88522 D11 3.00289 0.00016 0.02168 0.01228 0.03397 3.03686 D12 -1.15293 0.00020 0.02052 0.01224 0.03277 -1.12016 D13 3.00841 -0.00037 0.01671 0.01408 0.03080 3.03920 D14 -1.12556 -0.00003 0.01984 0.01337 0.03322 -1.09235 D15 1.00181 0.00001 0.01868 0.01333 0.03202 1.03382 D16 -1.19936 0.00043 0.02025 0.01366 0.03390 -1.16545 D17 0.94986 0.00077 0.02338 0.01295 0.03632 0.98618 D18 3.07723 0.00081 0.02221 0.01291 0.03512 3.11235 D19 2.68767 -0.00010 -0.00921 0.00553 -0.00368 2.68399 D20 0.60940 0.00000 -0.00800 0.00472 -0.00328 0.60611 D21 -1.47684 -0.00071 -0.01124 0.00594 -0.00529 -1.48212 D22 1.10079 -0.00028 -0.00083 0.00859 0.00775 1.10855 D23 -2.29283 -0.00033 -0.00599 0.01497 0.00898 -2.28384 D24 -3.05337 0.00031 0.00224 0.00819 0.01042 -3.04294 D25 -0.16380 0.00026 -0.00292 0.01458 0.01165 -0.15215 D26 -0.95527 0.00056 0.00026 0.01187 0.01213 -0.94314 D27 1.93430 0.00051 -0.00490 0.01826 0.01336 1.94766 D28 2.95758 -0.00053 -0.00244 -0.00165 -0.00409 2.95349 D29 0.95574 0.00004 -0.00178 -0.00143 -0.00320 0.95253 D30 -1.16036 0.00021 -0.00109 -0.00386 -0.00495 -1.16531 D31 0.70557 0.00011 0.00155 0.00176 0.00331 0.70888 D32 2.83661 0.00006 0.00139 0.00152 0.00291 2.83952 D33 -1.35562 0.00004 0.00118 0.00162 0.00280 -1.35282 D34 -2.69514 0.00007 -0.00368 0.00829 0.00461 -2.69053 D35 -0.56410 0.00002 -0.00384 0.00805 0.00421 -0.55989 D36 1.52686 0.00001 -0.00405 0.00815 0.00410 1.53096 D37 1.47908 0.00005 0.00396 -0.00403 -0.00008 1.47900 D38 1.89134 -0.00026 0.01322 -0.04949 -0.03627 1.85507 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.088378 0.001800 NO RMS Displacement 0.026493 0.001200 NO Predicted change in Energy=-7.622747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411482 -1.965223 0.458149 2 1 0 0.726821 -2.738019 0.117203 3 1 0 2.428527 -2.240790 0.187518 4 1 0 1.345925 -1.899934 1.544648 5 6 0 1.049570 -0.634887 -0.171470 6 1 0 1.193576 -0.665101 -1.253538 7 6 0 -0.403889 -0.219934 0.141859 8 1 0 -0.552953 -0.298989 1.223544 9 6 0 -0.778280 1.139942 -0.328492 10 1 0 -0.761683 1.306880 -1.400069 11 1 0 1.373667 1.964792 -0.306457 12 6 0 -1.450414 2.123284 0.556034 13 1 0 -1.031162 2.104460 1.563873 14 1 0 -1.381589 3.139397 0.168566 15 1 0 -2.517822 1.887666 0.662132 16 8 0 1.952912 0.314056 0.377749 17 8 0 2.123221 1.394892 -0.524521 18 1 0 -2.957230 -0.708688 -0.842743 19 8 0 -1.193419 -1.231821 -0.498545 20 8 0 -2.539927 -1.086267 -0.062466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087299 0.000000 3 H 1.087915 1.774256 0.000000 4 H 1.090431 1.767279 1.769184 0.000000 5 C 1.515650 2.147246 2.146933 2.152495 0.000000 6 H 2.160479 2.528592 2.466686 3.062330 1.092026 7 C 2.538040 2.760410 3.479731 2.802154 1.543666 8 H 2.687224 2.968279 3.705829 2.504370 2.151040 9 C 3.880195 4.183606 4.688201 4.154726 2.552588 10 H 4.345375 4.569351 5.028304 4.837048 2.925842 11 H 4.003881 4.765955 4.363904 4.285261 2.623278 12 C 4.991585 5.344641 5.850395 4.998315 3.792978 13 H 4.873547 5.350978 5.722325 4.656832 3.852906 14 H 5.825998 6.244361 6.592705 5.893029 4.502374 15 H 5.506886 5.676408 6.460323 5.482088 4.447971 16 O 2.344082 3.299446 2.605692 2.575235 1.420620 17 O 3.572476 4.409387 3.717310 3.967559 2.323225 18 H 4.728303 4.314153 5.693431 5.063185 4.063311 19 O 2.870306 2.516963 3.821936 3.327053 2.343994 20 O 4.081328 3.664997 5.106951 4.283073 3.619407 6 7 8 9 10 6 H 0.000000 7 C 2.167303 0.000000 8 H 3.052923 1.094766 0.000000 9 C 2.828800 1.486830 2.128406 0.000000 10 H 2.780867 2.199255 3.083137 1.084629 0.000000 11 H 2.801023 2.851968 3.343273 2.304720 2.487680 12 C 4.247390 2.599505 2.668035 1.483614 2.228722 13 H 4.534064 2.796141 2.474081 2.138993 3.081186 14 H 4.809164 3.498816 3.690815 2.146827 2.490585 15 H 4.894986 3.030078 2.992883 2.136921 2.770200 16 O 2.048520 2.428024 2.714877 2.939435 3.393430 17 O 2.374716 3.072135 3.617579 2.919270 3.016124 18 H 4.171312 2.779905 3.196552 2.903397 3.032088 19 O 2.566892 1.434361 2.060573 2.413819 2.728396 20 O 3.941456 2.314074 2.494332 2.851346 3.267795 11 12 13 14 15 11 H 0.000000 12 C 2.957100 0.000000 13 H 3.049729 1.091726 0.000000 14 H 3.032619 1.089657 1.772223 0.000000 15 H 4.010960 1.098241 1.752225 1.761097 0.000000 16 O 1.878455 3.858461 3.676566 4.375524 4.748114 17 O 0.966525 3.803817 3.849028 3.975848 4.815626 18 H 5.117789 3.499591 4.173169 4.279386 3.032949 19 O 4.104286 3.526317 3.925642 4.425832 3.582235 20 O 4.968370 3.445402 3.886140 4.387636 3.061014 16 17 18 19 20 16 O 0.000000 17 O 1.418204 0.000000 18 H 5.161890 5.507931 0.000000 19 O 3.613451 4.230886 1.871675 0.000000 20 O 4.726552 5.302319 0.962050 1.422825 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407440 -1.969696 0.448647 2 1 0 0.712362 -2.738329 0.119576 3 1 0 2.418716 -2.254415 0.166131 4 1 0 1.356340 -1.899657 1.535625 5 6 0 1.048035 -0.638977 -0.181601 6 1 0 1.177911 -0.674551 -1.265293 7 6 0 -0.397953 -0.211232 0.148635 8 1 0 -0.533756 -0.284884 1.232445 9 6 0 -0.767558 1.149745 -0.322318 10 1 0 -0.763381 1.312373 -1.394677 11 1 0 1.390962 1.957489 -0.331106 12 6 0 -1.420482 2.141851 0.566799 13 1 0 -0.988504 2.123608 1.569260 14 1 0 -1.348583 3.155866 0.174426 15 1 0 -2.488275 1.915166 0.687482 16 8 0 1.965836 0.304863 0.352223 17 8 0 2.133120 1.380786 -0.556462 18 1 0 -2.967502 -0.683441 -0.801265 19 8 0 -1.203623 -1.219277 -0.477570 20 8 0 -2.543232 -1.061294 -0.024888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9044932 1.2817705 0.8428611 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 502.8408839789 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 = 502.8292428416 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 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000386 0.000068 0.001673 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833805576 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064075 0.000120075 0.000075959 2 1 -0.000068263 -0.000005893 -0.000056710 3 1 0.000082595 0.000051496 -0.000049199 4 1 -0.000000907 0.000005867 0.000069722 5 6 0.000105298 -0.000080589 -0.000405540 6 1 0.000010530 -0.000024811 -0.000023833 7 6 -0.000316402 -0.000182222 0.000271373 8 1 -0.000109292 0.000011255 0.000012678 9 6 -0.000052923 -0.000178574 -0.000205167 10 1 0.000035189 0.000050082 0.000003459 11 1 -0.000222547 0.000073596 0.000084346 12 6 0.000145515 -0.000091114 -0.000006153 13 1 0.000043580 0.000037378 0.000148336 14 1 -0.000027289 0.000039446 -0.000078331 15 1 -0.000100334 0.000023665 0.000118143 16 8 -0.000008115 -0.000451898 0.000851954 17 8 0.000389599 0.000405318 -0.000750029 18 1 -0.000244190 0.000165576 -0.000386595 19 8 0.000522378 0.000115831 -0.000126775 20 8 -0.000120346 -0.000084484 0.000452362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851954 RMS 0.000232945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810507 RMS 0.000140250 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.80D-05 DEPred=-7.62D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 9.9116D-01 3.3476D-01 Trust test= 1.02D+00 RLast= 1.12D-01 DXMaxT set to 5.89D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00353 0.00428 0.00483 0.00649 0.00733 Eigenvalues --- 0.00858 0.00959 0.01029 0.01443 0.04309 Eigenvalues --- 0.04714 0.05160 0.05688 0.05719 0.05747 Eigenvalues --- 0.07061 0.07318 0.07858 0.08219 0.15525 Eigenvalues --- 0.15790 0.15924 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16073 0.16459 0.17552 0.18160 Eigenvalues --- 0.19847 0.22096 0.23420 0.24127 0.26384 Eigenvalues --- 0.29404 0.31506 0.33068 0.33148 0.33305 Eigenvalues --- 0.33862 0.33957 0.34091 0.34138 0.34246 Eigenvalues --- 0.34386 0.34512 0.34975 0.37276 0.38525 Eigenvalues --- 0.39200 0.42710 0.51964 0.52201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.33131875D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02672 -0.02132 -0.00540 Iteration 1 RMS(Cart)= 0.01327778 RMS(Int)= 0.00005716 Iteration 2 RMS(Cart)= 0.00008142 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00006 0.00004 0.00045 0.00049 2.05519 R2 2.05586 0.00008 0.00004 0.00050 0.00054 2.05640 R3 2.06062 0.00007 0.00004 0.00049 0.00053 2.06114 R4 2.86416 -0.00015 0.00005 -0.00015 -0.00010 2.86406 R5 2.06363 0.00003 0.00004 0.00040 0.00044 2.06407 R6 2.91711 0.00023 0.00005 0.00133 0.00139 2.91849 R7 2.68458 0.00019 0.00000 0.00044 0.00044 2.68503 R8 2.06881 0.00003 0.00005 0.00042 0.00047 2.06928 R9 2.80970 -0.00011 0.00008 0.00031 0.00039 2.81009 R10 2.71055 -0.00020 0.00001 -0.00061 -0.00060 2.70995 R11 2.04965 0.00001 0.00004 0.00029 0.00033 2.04998 R12 2.80362 0.00009 0.00006 0.00070 0.00076 2.80439 R13 1.82647 0.00024 0.00007 0.00090 0.00096 1.82743 R14 2.06306 0.00015 0.00004 0.00074 0.00079 2.06385 R15 2.05915 0.00006 0.00004 0.00044 0.00048 2.05964 R16 2.07537 0.00010 0.00005 0.00064 0.00068 2.07606 R17 2.68002 0.00081 0.00003 0.00205 0.00209 2.68210 R18 1.81801 0.00048 0.00008 0.00148 0.00156 1.81957 R19 2.68875 0.00037 0.00001 0.00072 0.00073 2.68949 A1 1.90777 0.00008 0.00000 0.00031 0.00031 1.90808 A2 1.89351 0.00003 0.00000 0.00032 0.00032 1.89383 A3 1.92115 -0.00007 -0.00003 -0.00062 -0.00065 1.92049 A4 1.89572 0.00003 -0.00001 0.00012 0.00012 1.89583 A5 1.92007 -0.00010 0.00002 -0.00053 -0.00051 1.91956 A6 1.92517 0.00003 0.00003 0.00042 0.00045 1.92562 A7 1.93462 0.00003 0.00000 0.00003 0.00004 1.93466 A8 1.95676 -0.00013 0.00001 -0.00092 -0.00091 1.95585 A9 1.84821 -0.00003 -0.00002 -0.00080 -0.00082 1.84739 A10 1.90999 0.00007 -0.00001 0.00089 0.00088 1.91088 A11 1.89411 -0.00003 0.00004 0.00040 0.00043 1.89454 A12 1.91845 0.00008 -0.00002 0.00039 0.00037 1.91882 A13 1.88530 0.00007 0.00002 0.00084 0.00086 1.88616 A14 2.00285 -0.00003 -0.00001 -0.00032 -0.00033 2.00252 A15 1.81112 -0.00001 -0.00010 -0.00074 -0.00084 1.81027 A16 1.92232 -0.00004 0.00000 -0.00053 -0.00053 1.92179 A17 1.89151 0.00004 0.00003 0.00098 0.00102 1.89253 A18 1.94484 -0.00002 0.00005 -0.00012 -0.00007 1.94477 A19 2.03695 0.00009 0.00001 0.00091 0.00091 2.03786 A20 2.13138 -0.00016 0.00001 -0.00035 -0.00034 2.13104 A21 2.08741 0.00008 0.00001 0.00089 0.00089 2.08831 A22 1.94441 0.00005 0.00001 0.00035 0.00037 1.94477 A23 1.95784 -0.00009 0.00000 -0.00052 -0.00052 1.95732 A24 1.93448 0.00015 0.00003 0.00119 0.00123 1.93571 A25 1.89662 0.00001 -0.00001 -0.00010 -0.00011 1.89650 A26 1.85497 -0.00009 -0.00002 -0.00062 -0.00064 1.85433 A27 1.87109 -0.00003 -0.00002 -0.00036 -0.00037 1.87072 A28 1.91716 -0.00033 -0.00011 -0.00166 -0.00176 1.91539 A29 1.78514 -0.00014 -0.00009 -0.00114 -0.00124 1.78390 A30 1.88800 -0.00001 -0.00004 0.00011 0.00008 1.88808 A31 1.77427 0.00006 -0.00008 0.00031 0.00023 1.77450 D1 -1.13633 0.00000 -0.00005 0.00017 0.00012 -1.13621 D2 1.00375 0.00002 -0.00004 0.00068 0.00064 1.00439 D3 3.09592 0.00003 -0.00008 0.00014 0.00006 3.09598 D4 0.96701 -0.00002 -0.00006 -0.00018 -0.00024 0.96677 D5 3.10710 0.00000 -0.00006 0.00034 0.00028 3.10737 D6 -1.08392 0.00001 -0.00009 -0.00021 -0.00030 -1.08422 D7 3.05796 -0.00002 -0.00005 -0.00010 -0.00015 3.05782 D8 -1.08514 0.00000 -0.00004 0.00042 0.00037 -1.08477 D9 1.00703 0.00001 -0.00008 -0.00013 -0.00020 1.00682 D10 0.88522 -0.00003 0.00055 -0.00993 -0.00938 0.87584 D11 3.03686 -0.00005 0.00056 -0.01020 -0.00964 3.02722 D12 -1.12016 -0.00009 0.00055 -0.01104 -0.01050 -1.13066 D13 3.03920 -0.00002 0.00056 -0.00988 -0.00933 3.02988 D14 -1.09235 -0.00004 0.00057 -0.01015 -0.00959 -1.10193 D15 1.03382 -0.00009 0.00056 -0.01100 -0.01044 1.02338 D16 -1.16545 0.00004 0.00058 -0.00862 -0.00804 -1.17349 D17 0.98618 0.00002 0.00060 -0.00889 -0.00829 0.97789 D18 3.11235 -0.00003 0.00058 -0.00973 -0.00915 3.10320 D19 2.68399 -0.00007 0.00005 -0.00956 -0.00952 2.67447 D20 0.60611 -0.00008 0.00004 -0.00937 -0.00933 0.59678 D21 -1.48212 -0.00020 0.00004 -0.01093 -0.01089 -1.49301 D22 1.10855 0.00002 0.00022 0.00739 0.00761 1.11616 D23 -2.28384 0.00007 0.00034 0.01406 0.01440 -2.26944 D24 -3.04294 0.00006 0.00024 0.00786 0.00810 -3.03484 D25 -0.15215 0.00011 0.00036 0.01453 0.01489 -0.13726 D26 -0.94314 0.00006 0.00032 0.00866 0.00898 -0.93416 D27 1.94766 0.00012 0.00044 0.01533 0.01577 1.96342 D28 2.95349 0.00009 -0.00007 0.00445 0.00438 2.95787 D29 0.95253 0.00000 -0.00006 0.00344 0.00338 0.95591 D30 -1.16531 0.00003 -0.00011 0.00352 0.00341 -1.16190 D31 0.70888 0.00003 0.00006 0.00286 0.00292 0.71180 D32 2.83952 0.00001 0.00006 0.00261 0.00267 2.84219 D33 -1.35282 0.00001 0.00006 0.00263 0.00269 -1.35013 D34 -2.69053 0.00008 0.00018 0.00971 0.00989 -2.68064 D35 -0.55989 0.00007 0.00017 0.00946 0.00964 -0.55025 D36 1.53096 0.00006 0.00017 0.00948 0.00966 1.54061 D37 1.47900 -0.00006 -0.00007 -0.01082 -0.01088 1.46811 D38 1.85507 0.00005 -0.00118 -0.00116 -0.00234 1.85273 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.055912 0.001800 NO RMS Displacement 0.013269 0.001200 NO Predicted change in Energy=-1.054797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412357 -1.960504 0.466521 2 1 0 0.730514 -2.736754 0.126943 3 1 0 2.431108 -2.233681 0.198746 4 1 0 1.344479 -1.891033 1.552897 5 6 0 1.047524 -0.634193 -0.169743 6 1 0 1.194008 -0.668692 -1.251586 7 6 0 -0.408586 -0.223207 0.140103 8 1 0 -0.562525 -0.307225 1.220982 9 6 0 -0.783263 1.138486 -0.325383 10 1 0 -0.769999 1.309376 -1.396557 11 1 0 1.367604 1.957833 -0.336045 12 6 0 -1.444466 2.122778 0.566967 13 1 0 -1.014018 2.103664 1.570522 14 1 0 -1.378323 3.138929 0.178416 15 1 0 -2.511428 1.889494 0.685704 16 8 0 1.947187 0.319432 0.378012 17 8 0 2.125088 1.390822 -0.535721 18 1 0 -2.954437 -0.707214 -0.865202 19 8 0 -1.192617 -1.233089 -0.509449 20 8 0 -2.542875 -1.089506 -0.083154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.088202 1.774897 0.000000 4 H 1.090710 1.767920 1.769716 0.000000 5 C 1.515598 2.146924 2.146730 2.152979 0.000000 6 H 2.160635 2.528250 2.466388 3.062986 1.092259 7 C 2.537830 2.759645 3.479843 2.801940 1.544400 8 H 2.683785 2.961669 3.703787 2.501056 2.152507 9 C 3.879639 4.184926 4.688113 4.151290 2.553115 10 H 4.350385 4.576435 5.034415 4.838689 2.930175 11 H 3.999935 4.760188 4.357274 4.287471 2.617004 12 C 4.984448 5.342211 5.842465 4.986076 3.788621 13 H 4.860409 5.343871 5.706420 4.639011 3.843741 14 H 5.820233 6.242875 6.586131 5.882463 4.499156 15 H 5.501510 5.676669 6.454948 5.469225 4.446001 16 O 2.343498 3.299030 2.604746 2.574833 1.420855 17 O 3.569855 4.406909 3.710811 3.967651 2.322880 18 H 4.734248 4.322296 5.697910 5.072406 4.062596 19 O 2.875333 2.522783 3.825455 3.335119 2.343568 20 O 4.087131 3.670509 5.111664 4.293091 3.620190 6 7 8 9 10 6 H 0.000000 7 C 2.168770 0.000000 8 H 3.054449 1.095014 0.000000 9 C 2.834316 1.487034 2.128392 0.000000 10 H 2.791253 2.200172 3.083497 1.084801 0.000000 11 H 2.786931 2.852807 3.358604 2.301667 2.472757 12 C 4.249822 2.599790 2.666547 1.484018 2.229788 13 H 4.530522 2.797673 2.477582 2.139923 3.081233 14 H 4.812460 3.499403 3.691673 2.147017 2.489551 15 H 4.901802 3.030368 2.985016 2.138425 2.775774 16 O 2.049208 2.429140 2.720653 2.936149 3.392961 17 O 2.370858 3.079177 3.632166 2.926844 3.021456 18 H 4.166578 2.779614 3.198968 2.900346 3.020056 19 O 2.562282 1.434045 2.061221 2.413673 2.725746 20 O 3.937843 2.314196 2.496902 2.849361 3.259255 11 12 13 14 15 11 H 0.000000 12 C 2.958103 0.000000 13 H 3.054241 1.092142 0.000000 14 H 3.033113 1.089912 1.772696 0.000000 15 H 4.011923 1.098603 1.752429 1.761350 0.000000 16 O 1.878870 3.845917 3.657089 4.364450 4.736984 17 O 0.967033 3.807019 3.846867 3.979919 4.820563 18 H 5.105146 3.512830 4.195117 4.285567 3.056870 19 O 4.094726 3.533263 3.936000 4.429693 3.594186 20 O 4.964078 3.456577 3.907478 4.393661 3.076779 16 17 18 19 20 16 O 0.000000 17 O 1.419308 0.000000 18 H 5.159990 5.505623 0.000000 19 O 3.613347 4.229984 1.872729 0.000000 20 O 4.728470 5.305348 0.962875 1.423214 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401155 -1.970197 0.461021 2 1 0 0.704644 -2.739778 0.136362 3 1 0 2.412306 -2.257856 0.179938 4 1 0 1.350281 -1.893341 1.547829 5 6 0 1.043626 -0.643222 -0.178000 6 1 0 1.173599 -0.686077 -1.261651 7 6 0 -0.402445 -0.211976 0.150750 8 1 0 -0.541376 -0.287537 1.234283 9 6 0 -0.766838 1.151530 -0.317588 10 1 0 -0.767320 1.315794 -1.389880 11 1 0 1.393765 1.943497 -0.365073 12 6 0 -1.402303 2.149463 0.578303 13 1 0 -0.957288 2.130934 1.575496 14 1 0 -1.329162 3.162340 0.182527 15 1 0 -2.470234 1.930425 0.714218 16 8 0 1.963234 0.302211 0.350496 17 8 0 2.141014 1.365750 -0.572388 18 1 0 -2.968814 -0.669743 -0.813852 19 8 0 -1.208661 -1.215736 -0.480888 20 8 0 -2.550534 -1.052506 -0.035609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9027677 1.2795234 0.8435485 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 502.7126282705 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 = 502.7009902793 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 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000642 -0.000361 0.002218 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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) = -497.833816862 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096139 -0.000154420 -0.000016914 2 1 0.000041472 0.000017011 0.000041190 3 1 -0.000113601 0.000033249 0.000010765 4 1 0.000007184 0.000018757 -0.000133456 5 6 0.000250750 -0.000244209 0.000148744 6 1 -0.000077140 0.000051903 0.000214527 7 6 -0.000205557 -0.000044741 -0.000069221 8 1 -0.000048648 -0.000003241 -0.000159239 9 6 0.000002944 0.000033051 0.000021034 10 1 -0.000061472 -0.000013256 0.000096083 11 1 0.000114556 -0.000036594 0.000045676 12 6 0.000086102 0.000002590 -0.000016647 13 1 0.000029905 0.000017331 -0.000119321 14 1 -0.000018259 -0.000121904 0.000027382 15 1 0.000145366 -0.000050142 -0.000003052 16 8 -0.000162811 -0.000004075 0.000015970 17 8 -0.000111442 0.000321100 -0.000160858 18 1 0.000151836 -0.000148553 0.000255804 19 8 0.000325329 0.000151101 -0.000023786 20 8 -0.000260376 0.000175041 -0.000174682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325329 RMS 0.000127569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332949 RMS 0.000107331 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.13D-05 DEPred=-1.05D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 9.9116D-01 1.4933D-01 Trust test= 1.07D+00 RLast= 4.98D-02 DXMaxT set to 5.89D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.00400 0.00433 0.00571 0.00739 Eigenvalues --- 0.00858 0.00976 0.01087 0.01759 0.04365 Eigenvalues --- 0.04720 0.05240 0.05722 0.05730 0.05752 Eigenvalues --- 0.07060 0.07312 0.08043 0.08293 0.15521 Eigenvalues --- 0.15794 0.15896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16041 0.16130 0.16365 0.17806 0.18123 Eigenvalues --- 0.19835 0.22001 0.23534 0.24687 0.26948 Eigenvalues --- 0.29265 0.32079 0.33066 0.33234 0.33413 Eigenvalues --- 0.33898 0.33957 0.34091 0.34129 0.34296 Eigenvalues --- 0.34445 0.34791 0.36250 0.37236 0.38586 Eigenvalues --- 0.40163 0.42630 0.52143 0.58546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.64216299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03643 0.16368 -0.12143 -0.07868 Iteration 1 RMS(Cart)= 0.01612869 RMS(Int)= 0.00013458 Iteration 2 RMS(Cart)= 0.00016994 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 -0.00005 0.00035 0.00010 0.00045 2.05564 R2 2.05640 -0.00012 0.00038 -0.00005 0.00032 2.05673 R3 2.06114 -0.00013 0.00038 -0.00009 0.00028 2.06143 R4 2.86406 -0.00001 0.00052 -0.00039 0.00013 2.86420 R5 2.06407 -0.00022 0.00040 -0.00035 0.00005 2.06412 R6 2.91849 -0.00017 0.00051 0.00044 0.00095 2.91945 R7 2.68503 0.00005 -0.00004 0.00017 0.00014 2.68516 R8 2.06928 -0.00015 0.00044 -0.00014 0.00030 2.06958 R9 2.81009 -0.00017 0.00075 -0.00025 0.00051 2.81059 R10 2.70995 -0.00027 0.00004 -0.00169 -0.00165 2.70831 R11 2.04998 -0.00010 0.00036 -0.00014 0.00022 2.05019 R12 2.80439 -0.00028 0.00058 -0.00040 0.00019 2.80458 R13 1.82743 -0.00010 0.00057 0.00031 0.00089 1.82832 R14 2.06385 -0.00010 0.00041 0.00019 0.00060 2.06445 R15 2.05964 -0.00012 0.00035 -0.00014 0.00022 2.05985 R16 2.07606 -0.00013 0.00043 0.00000 0.00044 2.07650 R17 2.68210 0.00029 0.00018 0.00153 0.00171 2.68381 R18 1.81957 -0.00033 0.00076 0.00035 0.00110 1.82067 R19 2.68949 0.00013 -0.00008 -0.00008 -0.00016 2.68932 A1 1.90808 -0.00001 -0.00005 0.00024 0.00019 1.90827 A2 1.89383 0.00000 -0.00002 0.00028 0.00026 1.89409 A3 1.92049 0.00006 -0.00020 -0.00013 -0.00033 1.92016 A4 1.89583 0.00002 -0.00011 0.00018 0.00007 1.89590 A5 1.91956 -0.00002 0.00015 -0.00050 -0.00035 1.91920 A6 1.92562 -0.00005 0.00023 -0.00005 0.00018 1.92580 A7 1.93466 -0.00002 0.00011 0.00014 0.00026 1.93491 A8 1.95585 0.00003 0.00030 -0.00084 -0.00054 1.95531 A9 1.84739 0.00025 -0.00002 0.00125 0.00124 1.84862 A10 1.91088 -0.00002 -0.00009 -0.00047 -0.00056 1.91031 A11 1.89454 -0.00001 0.00015 0.00030 0.00044 1.89498 A12 1.91882 -0.00022 -0.00045 -0.00031 -0.00076 1.91806 A13 1.88616 0.00002 0.00011 0.00042 0.00053 1.88669 A14 2.00252 -0.00012 -0.00034 -0.00068 -0.00102 2.00150 A15 1.81027 0.00005 -0.00062 -0.00012 -0.00074 1.80953 A16 1.92179 0.00003 -0.00008 -0.00061 -0.00069 1.92110 A17 1.89253 -0.00002 0.00044 0.00096 0.00141 1.89394 A18 1.94477 0.00005 0.00050 0.00016 0.00067 1.94544 A19 2.03786 0.00005 0.00009 0.00098 0.00105 2.03891 A20 2.13104 -0.00010 0.00014 -0.00074 -0.00062 2.13042 A21 2.08831 0.00005 0.00015 0.00110 0.00124 2.08955 A22 1.94477 -0.00005 0.00012 -0.00016 -0.00004 1.94474 A23 1.95732 0.00001 0.00003 -0.00026 -0.00024 1.95708 A24 1.93571 -0.00007 0.00033 0.00058 0.00091 1.93661 A25 1.89650 0.00001 -0.00012 -0.00003 -0.00015 1.89635 A26 1.85433 0.00005 -0.00021 -0.00025 -0.00047 1.85386 A27 1.87072 0.00005 -0.00017 0.00013 -0.00004 1.87068 A28 1.91539 0.00016 -0.00083 -0.00014 -0.00096 1.91443 A29 1.78390 -0.00004 -0.00045 -0.00070 -0.00115 1.78275 A30 1.88808 -0.00009 0.00002 0.00025 0.00027 1.88834 A31 1.77450 -0.00003 -0.00029 0.00082 0.00052 1.77502 D1 -1.13621 0.00004 -0.00031 -0.00069 -0.00100 -1.13721 D2 1.00439 0.00002 -0.00014 -0.00179 -0.00192 1.00247 D3 3.09598 -0.00008 -0.00053 -0.00184 -0.00237 3.09361 D4 0.96677 0.00005 -0.00041 -0.00079 -0.00120 0.96557 D5 3.10737 0.00003 -0.00024 -0.00189 -0.00213 3.10524 D6 -1.08422 -0.00007 -0.00063 -0.00195 -0.00257 -1.08680 D7 3.05782 0.00004 -0.00031 -0.00092 -0.00123 3.05659 D8 -1.08477 0.00001 -0.00014 -0.00202 -0.00215 -1.08692 D9 1.00682 -0.00009 -0.00053 -0.00207 -0.00260 1.00423 D10 0.87584 0.00008 0.00164 -0.00328 -0.00164 0.87420 D11 3.02722 0.00005 0.00138 -0.00422 -0.00283 3.02438 D12 -1.13066 0.00008 0.00138 -0.00449 -0.00310 -1.13376 D13 3.02988 0.00006 0.00192 -0.00401 -0.00209 3.02779 D14 -1.10193 0.00003 0.00166 -0.00495 -0.00328 -1.10522 D15 1.02338 0.00005 0.00166 -0.00522 -0.00355 1.01983 D16 -1.17349 -0.00010 0.00176 -0.00412 -0.00235 -1.17584 D17 0.97789 -0.00013 0.00151 -0.00506 -0.00355 0.97434 D18 3.10320 -0.00010 0.00151 -0.00533 -0.00382 3.09938 D19 2.67447 0.00012 0.00107 -0.00127 -0.00020 2.67427 D20 0.59678 0.00001 0.00087 -0.00227 -0.00140 0.59538 D21 -1.49301 0.00018 0.00117 -0.00170 -0.00053 -1.49355 D22 1.11616 0.00011 0.00202 0.01726 0.01929 1.13545 D23 -2.26944 0.00011 0.00372 0.02361 0.02733 -2.24211 D24 -3.03484 0.00006 0.00186 0.01685 0.01871 -3.01613 D25 -0.13726 0.00007 0.00356 0.02320 0.02676 -0.11050 D26 -0.93416 0.00009 0.00269 0.01777 0.02046 -0.91369 D27 1.96342 0.00010 0.00439 0.02411 0.02851 1.99193 D28 2.95787 0.00003 -0.00009 0.00288 0.00280 2.96066 D29 0.95591 -0.00001 -0.00010 0.00206 0.00196 0.95787 D30 -1.16190 -0.00006 -0.00061 0.00207 0.00146 -1.16044 D31 0.71180 0.00004 0.00041 0.00730 0.00771 0.71951 D32 2.84219 0.00003 0.00035 0.00696 0.00731 2.84950 D33 -1.35013 0.00005 0.00038 0.00734 0.00773 -1.34241 D34 -2.68064 0.00005 0.00214 0.01380 0.01594 -2.66470 D35 -0.55025 0.00004 0.00209 0.01346 0.01555 -0.53470 D36 1.54061 0.00006 0.00212 0.01384 0.01596 1.55657 D37 1.46811 0.00013 -0.00134 0.01119 0.00985 1.47797 D38 1.85273 0.00003 -0.01043 0.00218 -0.00825 1.84448 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.077382 0.001800 NO RMS Displacement 0.016130 0.001200 NO Predicted change in Energy=-1.020827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411836 -1.957795 0.471623 2 1 0 0.732865 -2.736619 0.131428 3 1 0 2.432173 -2.228080 0.206266 4 1 0 1.341461 -1.886895 1.557899 5 6 0 1.044400 -0.633582 -0.167672 6 1 0 1.194406 -0.668784 -1.249037 7 6 0 -0.415114 -0.228483 0.136376 8 1 0 -0.573828 -0.313572 1.216643 9 6 0 -0.791491 1.133024 -0.329141 10 1 0 -0.791677 1.301263 -1.400932 11 1 0 1.356001 1.963760 -0.332004 12 6 0 -1.429070 2.125401 0.571574 13 1 0 -0.973069 2.114188 1.564248 14 1 0 -1.371604 3.138294 0.172947 15 1 0 -2.493146 1.894869 0.720012 16 8 0 1.937025 0.325579 0.382114 17 8 0 2.112882 1.396113 -0.534419 18 1 0 -2.951019 -0.712200 -0.884309 19 8 0 -1.191024 -1.239856 -0.518663 20 8 0 -2.544672 -1.100908 -0.101978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087797 0.000000 3 H 1.088373 1.775348 0.000000 4 H 1.090860 1.768400 1.770020 0.000000 5 C 1.515667 2.146924 2.146664 2.153285 0.000000 6 H 2.160902 2.528764 2.466044 3.063382 1.092287 7 C 2.537845 2.758374 3.479988 2.802966 1.544905 8 H 2.683540 2.959104 3.704355 2.502026 2.153462 9 C 3.879309 4.184486 4.687824 4.150942 2.552933 10 H 4.356993 4.580049 5.043070 4.844514 2.938662 11 H 4.003440 4.764098 4.361124 4.289463 2.621123 12 C 4.975262 5.339189 5.830562 4.974657 3.778429 13 H 4.843825 5.337931 5.682876 4.622311 3.823606 14 H 5.814368 6.240602 6.577826 5.876338 4.492232 15 H 5.491230 5.674880 6.443711 5.450506 4.437937 16 O 2.344703 3.299986 2.607158 2.575308 1.420927 17 O 3.571034 4.407638 3.712861 3.968757 2.322890 18 H 4.735458 4.324465 5.697894 5.076384 4.059942 19 O 2.875931 2.522750 3.824874 3.338300 2.342623 20 O 4.088671 3.670460 5.112193 4.298256 3.619965 6 7 8 9 10 6 H 0.000000 7 C 2.168822 0.000000 8 H 3.054899 1.095175 0.000000 9 C 2.834874 1.487302 2.128254 0.000000 10 H 2.801550 2.201190 3.083318 1.084915 0.000000 11 H 2.792373 2.856949 3.362855 2.302575 2.488781 12 C 4.243197 2.599668 2.663859 1.484118 2.230751 13 H 4.511923 2.799685 2.484802 2.140227 3.079941 14 H 4.806276 3.500200 3.693390 2.147028 2.487588 15 H 4.903827 3.027784 2.967767 2.139336 2.783122 16 O 2.049608 2.428977 2.722010 2.933027 3.402503 17 O 2.370247 3.078968 3.634233 2.923480 3.032541 18 H 4.161666 2.776076 3.197490 2.894240 2.997280 19 O 2.559267 1.433174 2.061606 2.413732 2.719404 20 O 3.934868 2.313645 2.498577 2.848807 3.245103 11 12 13 14 15 11 H 0.000000 12 C 2.932440 0.000000 13 H 3.007153 1.092458 0.000000 14 H 3.012364 1.090026 1.772947 0.000000 15 H 3.990917 1.098834 1.752561 1.761602 0.000000 16 O 1.879146 3.821760 3.614583 4.347659 4.712034 17 O 0.967504 3.781601 3.800412 3.959445 4.799776 18 H 5.100611 3.533823 4.230389 4.294025 3.095207 19 O 4.096991 3.545453 3.954191 4.436116 3.613356 20 O 4.965919 3.479556 3.947542 4.407097 3.106929 16 17 18 19 20 16 O 0.000000 17 O 1.420212 0.000000 18 H 5.154977 5.496408 0.000000 19 O 3.612018 4.226626 1.873420 0.000000 20 O 4.728088 5.302351 0.963459 1.423129 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381199 -1.982255 0.466768 2 1 0 0.676595 -2.746776 0.146858 3 1 0 2.389120 -2.280157 0.184092 4 1 0 1.333949 -1.900361 1.553523 5 6 0 1.034192 -0.654790 -0.177180 6 1 0 1.162014 -0.702943 -1.260893 7 6 0 -0.408588 -0.210838 0.151491 8 1 0 -0.548115 -0.282726 1.235360 9 6 0 -0.760196 1.155613 -0.318882 10 1 0 -0.777264 1.314657 -1.391940 11 1 0 1.406744 1.932476 -0.370939 12 6 0 -1.355187 2.171229 0.585064 13 1 0 -0.880196 2.157112 1.568755 14 1 0 -1.280490 3.178936 0.176282 15 1 0 -2.421526 1.968581 0.756211 16 8 0 1.960925 0.286464 0.346498 17 8 0 2.145211 1.344423 -0.582890 18 1 0 -2.975253 -0.639845 -0.815350 19 8 0 -1.222025 -1.208094 -0.479212 20 8 0 -2.563372 -1.031881 -0.037586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8970089 1.2831430 0.8450171 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 502.7718230021 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 = 502.7601780248 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000823 -0.001307 0.005429 Ang= 0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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) = -497.833828337 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054482 -0.000121077 -0.000035977 2 1 0.000152132 0.000129539 0.000089808 3 1 -0.000209860 0.000002503 0.000065590 4 1 0.000000973 0.000011047 -0.000238479 5 6 0.000006566 -0.000160433 0.000338280 6 1 -0.000053528 0.000062806 0.000291090 7 6 -0.000071801 0.000186268 -0.000347869 8 1 0.000004198 -0.000068492 -0.000227156 9 6 -0.000117623 -0.000073484 0.000066417 10 1 -0.000008278 -0.000052832 0.000251144 11 1 0.000504458 -0.000354372 -0.000211237 12 6 -0.000033755 0.000122439 0.000026545 13 1 -0.000017825 0.000031050 -0.000207378 14 1 -0.000015156 -0.000204125 0.000101802 15 1 0.000294186 -0.000087656 -0.000064589 16 8 0.000003501 0.000156810 -0.000390995 17 8 -0.000533228 0.000290119 0.000400731 18 1 0.000401463 -0.000370039 0.000698983 19 8 0.000168877 0.000094683 -0.000034557 20 8 -0.000529782 0.000405245 -0.000572151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698983 RMS 0.000246691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886641 RMS 0.000162886 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.15D-05 DEPred=-1.02D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 9.9116D-01 2.0485D-01 Trust test= 1.12D+00 RLast= 6.83D-02 DXMaxT set to 5.89D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00399 0.00433 0.00561 0.00828 Eigenvalues --- 0.00912 0.00995 0.01104 0.01845 0.04362 Eigenvalues --- 0.04779 0.05325 0.05724 0.05741 0.06021 Eigenvalues --- 0.07063 0.07320 0.08030 0.08299 0.15574 Eigenvalues --- 0.15823 0.15990 0.16000 0.16000 0.16023 Eigenvalues --- 0.16056 0.16396 0.16601 0.17929 0.18703 Eigenvalues --- 0.19695 0.21958 0.23420 0.24612 0.26924 Eigenvalues --- 0.29448 0.32219 0.33109 0.33303 0.33417 Eigenvalues --- 0.33903 0.33940 0.34091 0.34142 0.34302 Eigenvalues --- 0.34468 0.34801 0.36517 0.37521 0.38944 Eigenvalues --- 0.39339 0.42901 0.52394 0.69464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.52864309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40357 -0.14848 -0.26494 0.02279 -0.01294 Iteration 1 RMS(Cart)= 0.02522116 RMS(Int)= 0.00028931 Iteration 2 RMS(Cart)= 0.00036547 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 -0.00022 0.00030 -0.00026 0.00004 2.05568 R2 2.05673 -0.00021 0.00027 -0.00028 -0.00001 2.05671 R3 2.06143 -0.00024 0.00025 -0.00037 -0.00012 2.06131 R4 2.86420 -0.00007 0.00007 -0.00008 0.00000 2.86419 R5 2.06412 -0.00030 0.00014 -0.00056 -0.00042 2.06370 R6 2.91945 -0.00014 0.00074 0.00056 0.00130 2.92075 R7 2.68516 -0.00003 0.00013 -0.00036 -0.00023 2.68493 R8 2.06958 -0.00022 0.00025 -0.00017 0.00008 2.06966 R9 2.81059 -0.00032 0.00034 -0.00011 0.00023 2.81082 R10 2.70831 -0.00016 -0.00083 -0.00190 -0.00273 2.70558 R11 2.05019 -0.00026 0.00018 -0.00049 -0.00032 2.04987 R12 2.80458 -0.00028 0.00029 -0.00039 -0.00010 2.80448 R13 1.82832 -0.00065 0.00060 -0.00064 -0.00004 1.82828 R14 2.06445 -0.00020 0.00044 -0.00005 0.00039 2.06484 R15 2.05985 -0.00023 0.00021 -0.00043 -0.00022 2.05963 R16 2.07650 -0.00028 0.00035 -0.00041 -0.00005 2.07644 R17 2.68381 -0.00017 0.00116 -0.00042 0.00074 2.68455 R18 1.82067 -0.00089 0.00084 -0.00080 0.00004 1.82072 R19 2.68932 0.00016 0.00004 -0.00078 -0.00074 2.68859 A1 1.90827 -0.00005 0.00014 -0.00018 -0.00003 1.90823 A2 1.89409 -0.00001 0.00017 0.00000 0.00017 1.89426 A3 1.92016 0.00005 -0.00026 -0.00020 -0.00046 1.91970 A4 1.89590 0.00000 0.00004 -0.00003 0.00001 1.89591 A5 1.91920 0.00008 -0.00027 0.00066 0.00039 1.91960 A6 1.92580 -0.00007 0.00018 -0.00025 -0.00007 1.92573 A7 1.93491 0.00000 0.00015 0.00003 0.00018 1.93509 A8 1.95531 0.00005 -0.00037 -0.00004 -0.00041 1.95490 A9 1.84862 0.00007 0.00037 0.00116 0.00154 1.85016 A10 1.91031 -0.00004 -0.00003 -0.00106 -0.00109 1.90922 A11 1.89498 -0.00004 0.00022 -0.00026 -0.00004 1.89494 A12 1.91806 -0.00005 -0.00032 0.00023 -0.00009 1.91797 A13 1.88669 -0.00011 0.00040 -0.00110 -0.00069 1.88600 A14 2.00150 0.00006 -0.00060 0.00059 -0.00002 2.00149 A15 1.80953 0.00014 -0.00041 0.00062 0.00020 1.80973 A16 1.92110 0.00002 -0.00045 -0.00115 -0.00160 1.91950 A17 1.89394 -0.00005 0.00087 0.00011 0.00099 1.89492 A18 1.94544 -0.00007 0.00029 0.00097 0.00126 1.94670 A19 2.03891 0.00001 0.00066 0.00057 0.00119 2.04011 A20 2.13042 -0.00007 -0.00031 -0.00071 -0.00105 2.12937 A21 2.08955 0.00006 0.00075 0.00127 0.00199 2.09154 A22 1.94474 -0.00003 0.00008 -0.00021 -0.00013 1.94461 A23 1.95708 0.00007 -0.00021 0.00056 0.00035 1.95744 A24 1.93661 -0.00019 0.00068 -0.00053 0.00015 1.93677 A25 1.89635 -0.00002 -0.00009 -0.00028 -0.00037 1.89598 A26 1.85386 0.00008 -0.00036 -0.00012 -0.00048 1.85338 A27 1.87068 0.00009 -0.00012 0.00056 0.00044 1.87112 A28 1.91443 0.00019 -0.00079 0.00008 -0.00071 1.91372 A29 1.78275 0.00013 -0.00063 0.00022 -0.00042 1.78233 A30 1.88834 -0.00016 0.00026 -0.00010 0.00015 1.88850 A31 1.77502 -0.00006 0.00042 0.00028 0.00070 1.77572 D1 -1.13721 -0.00001 -0.00033 -0.00171 -0.00204 -1.13925 D2 1.00247 -0.00003 -0.00053 -0.00308 -0.00361 0.99886 D3 3.09361 -0.00001 -0.00089 -0.00209 -0.00298 3.09063 D4 0.96557 0.00001 -0.00049 -0.00164 -0.00213 0.96344 D5 3.10524 -0.00001 -0.00069 -0.00301 -0.00369 3.10155 D6 -1.08680 0.00001 -0.00104 -0.00202 -0.00306 -1.08986 D7 3.05659 0.00001 -0.00049 -0.00142 -0.00191 3.05468 D8 -1.08692 -0.00001 -0.00069 -0.00279 -0.00348 -1.09040 D9 1.00423 0.00001 -0.00105 -0.00180 -0.00285 1.00138 D10 0.87420 0.00001 -0.00408 -0.00420 -0.00828 0.86592 D11 3.02438 -0.00001 -0.00477 -0.00612 -0.01089 3.01349 D12 -1.13376 0.00004 -0.00504 -0.00416 -0.00920 -1.14296 D13 3.02779 0.00001 -0.00417 -0.00494 -0.00911 3.01868 D14 -1.10522 -0.00001 -0.00486 -0.00687 -0.01173 -1.11694 D15 1.01983 0.00004 -0.00513 -0.00490 -0.01003 1.00979 D16 -1.17584 -0.00009 -0.00411 -0.00577 -0.00988 -1.18572 D17 0.97434 -0.00010 -0.00480 -0.00769 -0.01250 0.96184 D18 3.09938 -0.00005 -0.00507 -0.00573 -0.01080 3.08858 D19 2.67427 -0.00001 -0.00212 -0.00305 -0.00517 2.66910 D20 0.59538 -0.00003 -0.00261 -0.00359 -0.00619 0.58919 D21 -1.49355 0.00007 -0.00251 -0.00228 -0.00479 -1.49833 D22 1.13545 0.00014 0.00968 0.02146 0.03114 1.16659 D23 -2.24211 0.00013 0.01484 0.02698 0.04182 -2.20029 D24 -3.01613 0.00005 0.00943 0.01955 0.02899 -2.98714 D25 -0.11050 0.00005 0.01459 0.02507 0.03967 -0.07083 D26 -0.91369 -0.00004 0.01042 0.01956 0.02998 -0.88371 D27 1.99193 -0.00004 0.01558 0.02508 0.04066 2.03259 D28 2.96066 -0.00009 0.00238 -0.00213 0.00025 2.96091 D29 0.95787 -0.00002 0.00175 -0.00123 0.00053 0.95839 D30 -1.16044 0.00004 0.00155 -0.00048 0.00106 -1.15938 D31 0.71951 0.00003 0.00376 0.01055 0.01431 0.73382 D32 2.84950 0.00004 0.00355 0.01044 0.01399 2.86349 D33 -1.34241 0.00007 0.00373 0.01117 0.01490 -1.32751 D34 -2.66470 0.00002 0.00905 0.01612 0.02518 -2.63952 D35 -0.53470 0.00003 0.00884 0.01602 0.02486 -0.50985 D36 1.55657 0.00006 0.00902 0.01674 0.02577 1.58234 D37 1.47797 -0.00007 0.00105 -0.01301 -0.01196 1.46601 D38 1.84448 0.00002 -0.00408 -0.01245 -0.01652 1.82796 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.111848 0.001800 NO RMS Displacement 0.025188 0.001200 NO Predicted change in Energy=-9.494265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411317 -1.951402 0.483384 2 1 0 0.737662 -2.734807 0.143074 3 1 0 2.434191 -2.218057 0.224220 4 1 0 1.335257 -1.876118 1.568919 5 6 0 1.040254 -0.631855 -0.163415 6 1 0 1.197454 -0.670116 -1.243429 7 6 0 -0.424984 -0.235708 0.128145 8 1 0 -0.593157 -0.326744 1.206539 9 6 0 -0.803067 1.127316 -0.331906 10 1 0 -0.822060 1.295796 -1.403321 11 1 0 1.332630 1.959490 -0.353330 12 6 0 -1.407183 2.127030 0.583553 13 1 0 -0.913882 2.124643 1.558524 14 1 0 -1.365679 3.136527 0.174784 15 1 0 -2.464503 1.896900 0.774577 16 8 0 1.921714 0.336386 0.388152 17 8 0 2.100917 1.400502 -0.535783 18 1 0 -2.944448 -0.711345 -0.914421 19 8 0 -1.188474 -1.246360 -0.539329 20 8 0 -2.546628 -1.116362 -0.135961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087817 0.000000 3 H 1.088366 1.775338 0.000000 4 H 1.090797 1.768474 1.769970 0.000000 5 C 1.515665 2.146603 2.146942 2.153184 0.000000 6 H 2.160859 2.529179 2.465691 3.063124 1.092065 7 C 2.538070 2.756349 3.480491 2.804500 1.545594 8 H 2.679623 2.949712 3.702276 2.500132 2.153578 9 C 3.879007 4.185145 4.688351 4.148034 2.553606 10 H 4.369430 4.590188 5.059567 4.852759 2.953205 11 H 4.000169 4.757817 4.358772 4.290330 2.614693 12 C 4.958587 5.332151 5.810771 4.951477 3.762892 13 H 4.814209 5.324035 5.643492 4.589643 3.792361 14 H 5.804650 6.236795 6.566051 5.862190 4.483703 15 H 5.469571 5.666160 6.421290 5.413393 4.422415 16 O 2.345964 3.300647 2.610495 2.575523 1.420806 17 O 3.570645 4.406823 3.712498 3.968909 2.322528 18 H 4.739650 4.332507 5.700564 5.083261 4.055635 19 O 2.881309 2.528071 3.827650 3.348212 2.342254 20 O 4.092213 3.672027 5.113904 4.307305 3.619561 6 7 8 9 10 6 H 0.000000 7 C 2.168463 0.000000 8 H 3.053938 1.095218 0.000000 9 C 2.839669 1.487424 2.127244 0.000000 10 H 2.822909 2.201945 3.081623 1.084747 0.000000 11 H 2.779456 2.853054 3.371752 2.292199 2.487099 12 C 4.236275 2.598970 2.659278 1.484065 2.231812 13 H 4.485461 2.802903 2.497209 2.140250 3.077003 14 H 4.803281 3.501293 3.695342 2.147137 2.484800 15 H 4.906307 3.020850 2.938218 2.139377 2.793239 16 O 2.049306 2.429380 2.726550 2.927198 3.414402 17 O 2.367375 3.081908 3.643775 2.923922 3.050800 18 H 4.155153 2.767828 3.189822 2.881928 2.961784 19 O 2.553521 1.431732 2.061104 2.413690 2.709852 20 O 3.929857 2.312289 2.498371 2.848243 3.224723 11 12 13 14 15 11 H 0.000000 12 C 2.900413 0.000000 13 H 2.954535 1.092667 0.000000 14 H 2.990852 1.089907 1.772785 0.000000 15 H 3.961604 1.098807 1.752389 1.761772 0.000000 16 O 1.879170 3.784989 3.550808 4.323571 4.671555 17 O 0.967482 3.753335 3.741592 3.941571 4.775617 18 H 5.073615 3.558579 4.275685 4.299418 3.144202 19 O 4.082650 3.562086 3.979956 4.444216 3.637950 20 O 4.955477 3.512212 4.005153 4.424734 3.148900 16 17 18 19 20 16 O 0.000000 17 O 1.420602 0.000000 18 H 5.145286 5.482606 0.000000 19 O 3.610897 4.222083 1.873600 0.000000 20 O 4.727711 5.300390 0.963483 1.422739 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351728 -1.997465 0.480771 2 1 0 0.636176 -2.755340 0.169392 3 1 0 2.354820 -2.311190 0.198063 4 1 0 1.308601 -1.905303 1.566812 5 6 0 1.019881 -0.671408 -0.173976 6 1 0 1.145777 -0.730012 -1.257176 7 6 0 -0.418588 -0.208853 0.151152 8 1 0 -0.561011 -0.278964 1.234805 9 6 0 -0.750493 1.163292 -0.317343 10 1 0 -0.791495 1.318922 -1.390084 11 1 0 1.417434 1.902333 -0.407270 12 6 0 -1.286133 2.199563 0.600090 13 1 0 -0.766966 2.188205 1.561473 14 1 0 -1.212698 3.201103 0.176508 15 1 0 -2.346715 2.017630 0.822444 16 8 0 1.956632 0.264825 0.340469 17 8 0 2.155868 1.308505 -0.602477 18 1 0 -2.983583 -0.588586 -0.817083 19 8 0 -1.242496 -1.193998 -0.481716 20 8 0 -2.582343 -1.000528 -0.044031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8907715 1.2860708 0.8474471 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 502.8995259786 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 = 502.8878665656 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.001165 -0.001830 0.008153 Ang= 0.97 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833840671 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054561 -0.000042873 -0.000052920 2 1 0.000140547 0.000110732 0.000090682 3 1 -0.000208149 0.000003223 0.000054254 4 1 -0.000001330 0.000007582 -0.000196936 5 6 -0.000079930 -0.000220852 0.000386705 6 1 0.000003658 0.000035566 0.000192006 7 6 0.000168041 0.000341524 -0.000180633 8 1 0.000014717 -0.000087776 -0.000174916 9 6 -0.000066448 -0.000115721 0.000063301 10 1 -0.000015094 -0.000049525 0.000166977 11 1 0.000425926 -0.000203525 -0.000168714 12 6 -0.000125588 0.000213795 0.000083745 13 1 -0.000018720 0.000029299 -0.000211618 14 1 0.000011793 -0.000209171 0.000105959 15 1 0.000291317 -0.000121440 -0.000094481 16 8 0.000026964 0.000272784 -0.000559762 17 8 -0.000485404 0.000034589 0.000533772 18 1 0.000355772 -0.000406849 0.000663850 19 8 0.000176735 -0.000012405 -0.000228173 20 8 -0.000669369 0.000421041 -0.000473099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669369 RMS 0.000249975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853743 RMS 0.000159414 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.23D-05 DEPred=-9.49D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 9.9116D-01 3.2587D-01 Trust test= 1.30D+00 RLast= 1.09D-01 DXMaxT set to 5.89D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00404 0.00433 0.00600 0.00842 Eigenvalues --- 0.00909 0.01009 0.01141 0.01885 0.04392 Eigenvalues --- 0.04780 0.05338 0.05726 0.05739 0.06029 Eigenvalues --- 0.07060 0.07320 0.08043 0.08322 0.15608 Eigenvalues --- 0.15864 0.15991 0.16000 0.16003 0.16038 Eigenvalues --- 0.16103 0.16457 0.16828 0.17951 0.18775 Eigenvalues --- 0.20049 0.21967 0.23945 0.24615 0.27196 Eigenvalues --- 0.29516 0.32315 0.33113 0.33356 0.33420 Eigenvalues --- 0.33917 0.33954 0.34099 0.34203 0.34346 Eigenvalues --- 0.34474 0.34823 0.36153 0.37414 0.39076 Eigenvalues --- 0.40980 0.43910 0.52327 0.61726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.54748671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85823 -0.72337 -0.27994 0.07912 0.06596 Iteration 1 RMS(Cart)= 0.03082136 RMS(Int)= 0.00043880 Iteration 2 RMS(Cart)= 0.00055106 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05568 -0.00019 -0.00007 -0.00019 -0.00026 2.05542 R2 2.05671 -0.00021 -0.00013 -0.00024 -0.00037 2.05635 R3 2.06131 -0.00020 -0.00023 -0.00014 -0.00036 2.06094 R4 2.86419 -0.00012 -0.00004 -0.00062 -0.00066 2.86354 R5 2.06370 -0.00019 -0.00050 -0.00002 -0.00052 2.06318 R6 2.92075 -0.00017 0.00093 0.00002 0.00095 2.92170 R7 2.68493 -0.00002 -0.00029 -0.00016 -0.00044 2.68449 R8 2.06966 -0.00017 -0.00005 0.00002 -0.00003 2.06963 R9 2.81082 -0.00029 0.00007 -0.00042 -0.00035 2.81048 R10 2.70558 0.00009 -0.00251 -0.00021 -0.00271 2.70287 R11 2.04987 -0.00017 -0.00037 -0.00013 -0.00050 2.04937 R12 2.80448 -0.00020 -0.00029 0.00003 -0.00026 2.80422 R13 1.82828 -0.00049 -0.00020 -0.00021 -0.00041 1.82787 R14 2.06484 -0.00020 0.00021 -0.00004 0.00017 2.06501 R15 2.05963 -0.00023 -0.00032 -0.00039 -0.00071 2.05892 R16 2.07644 -0.00027 -0.00018 -0.00035 -0.00054 2.07590 R17 2.68455 -0.00037 0.00044 -0.00065 -0.00021 2.68433 R18 1.82072 -0.00085 -0.00022 -0.00059 -0.00081 1.81991 R19 2.68859 0.00035 -0.00086 0.00096 0.00010 2.68869 A1 1.90823 -0.00005 -0.00005 -0.00008 -0.00013 1.90811 A2 1.89426 -0.00001 0.00012 0.00001 0.00013 1.89438 A3 1.91970 0.00006 -0.00024 -0.00028 -0.00052 1.91918 A4 1.89591 0.00000 0.00001 0.00012 0.00013 1.89604 A5 1.91960 0.00006 0.00033 0.00027 0.00060 1.92020 A6 1.92573 -0.00006 -0.00017 -0.00003 -0.00020 1.92553 A7 1.93509 0.00000 0.00020 0.00014 0.00034 1.93543 A8 1.95490 0.00003 -0.00024 -0.00031 -0.00055 1.95435 A9 1.85016 0.00004 0.00173 -0.00041 0.00132 1.85148 A10 1.90922 -0.00001 -0.00116 0.00048 -0.00068 1.90854 A11 1.89494 -0.00003 -0.00017 0.00003 -0.00014 1.89480 A12 1.91797 -0.00003 -0.00028 0.00005 -0.00023 1.91774 A13 1.88600 -0.00014 -0.00071 -0.00072 -0.00144 1.88456 A14 2.00149 0.00011 -0.00019 0.00094 0.00075 2.00224 A15 1.80973 0.00014 0.00050 0.00005 0.00054 1.81028 A16 1.91950 0.00004 -0.00143 -0.00004 -0.00147 1.91803 A17 1.89492 -0.00004 0.00086 -0.00022 0.00064 1.89556 A18 1.94670 -0.00012 0.00112 -0.00007 0.00104 1.94775 A19 2.04011 0.00000 0.00102 0.00023 0.00122 2.04133 A20 2.12937 -0.00006 -0.00094 -0.00073 -0.00170 2.12767 A21 2.09154 0.00005 0.00175 0.00067 0.00239 2.09393 A22 1.94461 -0.00003 -0.00020 -0.00005 -0.00024 1.94436 A23 1.95744 0.00007 0.00037 0.00024 0.00061 1.95804 A24 1.93677 -0.00024 0.00000 -0.00093 -0.00092 1.93584 A25 1.89598 -0.00002 -0.00029 -0.00022 -0.00052 1.89546 A26 1.85338 0.00011 -0.00036 0.00015 -0.00021 1.85317 A27 1.87112 0.00012 0.00046 0.00084 0.00130 1.87242 A28 1.91372 0.00035 -0.00021 -0.00012 -0.00034 1.91338 A29 1.78233 0.00021 -0.00001 0.00017 0.00016 1.78250 A30 1.88850 -0.00009 0.00035 -0.00077 -0.00042 1.88807 A31 1.77572 -0.00003 0.00094 -0.00064 0.00030 1.77603 D1 -1.13925 -0.00002 -0.00176 -0.00199 -0.00375 -1.14300 D2 0.99886 -0.00001 -0.00328 -0.00150 -0.00478 0.99408 D3 3.09063 -0.00001 -0.00266 -0.00187 -0.00453 3.08610 D4 0.96344 -0.00001 -0.00176 -0.00210 -0.00386 0.95958 D5 3.10155 0.00000 -0.00328 -0.00161 -0.00489 3.09666 D6 -1.08986 0.00001 -0.00267 -0.00198 -0.00464 -1.09450 D7 3.05468 0.00000 -0.00165 -0.00180 -0.00345 3.05123 D8 -1.09040 0.00000 -0.00317 -0.00131 -0.00447 -1.09487 D9 1.00138 0.00001 -0.00255 -0.00167 -0.00423 0.99715 D10 0.86592 -0.00002 -0.00805 -0.00493 -0.01297 0.85295 D11 3.01349 0.00000 -0.01057 -0.00488 -0.01545 2.99803 D12 -1.14296 0.00002 -0.00895 -0.00440 -0.01335 -1.15631 D13 3.01868 -0.00001 -0.00878 -0.00462 -0.01340 3.00527 D14 -1.11694 0.00001 -0.01131 -0.00458 -0.01588 -1.13283 D15 1.00979 0.00003 -0.00969 -0.00409 -0.01378 0.99602 D16 -1.18572 -0.00007 -0.00987 -0.00426 -0.01413 -1.19985 D17 0.96184 -0.00005 -0.01240 -0.00421 -0.01661 0.94523 D18 3.08858 -0.00003 -0.01077 -0.00373 -0.01450 3.07408 D19 2.66910 0.00001 -0.00284 -0.00221 -0.00505 2.66406 D20 0.58919 0.00001 -0.00393 -0.00216 -0.00609 0.58309 D21 -1.49833 0.00006 -0.00225 -0.00280 -0.00505 -1.50338 D22 1.16659 0.00012 0.02771 0.01209 0.03980 1.20639 D23 -2.20029 0.00010 0.03690 0.01304 0.04993 -2.15036 D24 -2.98714 0.00005 0.02554 0.01179 0.03733 -2.94981 D25 -0.07083 0.00003 0.03473 0.01273 0.04746 -0.02338 D26 -0.88371 -0.00005 0.02639 0.01144 0.03783 -0.84589 D27 2.03259 -0.00007 0.03557 0.01238 0.04796 2.08055 D28 2.96091 -0.00014 0.00023 -0.00629 -0.00606 2.95485 D29 0.95839 -0.00004 0.00044 -0.00540 -0.00496 0.95343 D30 -1.15938 0.00002 0.00094 -0.00516 -0.00421 -1.16359 D31 0.73382 0.00004 0.01268 0.00878 0.02146 0.75528 D32 2.86349 0.00004 0.01241 0.00864 0.02105 2.88454 D33 -1.32751 0.00008 0.01325 0.00923 0.02248 -1.30503 D34 -2.63952 0.00001 0.02202 0.00970 0.03172 -2.60780 D35 -0.50985 0.00001 0.02175 0.00955 0.03131 -0.47854 D36 1.58234 0.00005 0.02259 0.01014 0.03274 1.61508 D37 1.46601 0.00001 -0.00735 0.00074 -0.00661 1.45940 D38 1.82796 0.00009 -0.01256 0.01450 0.00194 1.82990 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.139421 0.001800 NO RMS Displacement 0.030796 0.001200 NO Predicted change in Energy=-8.560543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408680 -1.942638 0.497949 2 1 0 0.740667 -2.731069 0.158556 3 1 0 2.434051 -2.206406 0.246642 4 1 0 1.325688 -1.860697 1.582299 5 6 0 1.034902 -0.629413 -0.159257 6 1 0 1.201889 -0.672162 -1.237352 7 6 0 -0.436456 -0.242663 0.116330 8 1 0 -0.616517 -0.342860 1.191974 9 6 0 -0.815695 1.122660 -0.335284 10 1 0 -0.858810 1.292231 -1.405558 11 1 0 1.311060 1.957998 -0.374288 12 6 0 -1.379467 2.129142 0.598096 13 1 0 -0.840103 2.137917 1.548425 14 1 0 -1.361387 3.134645 0.178907 15 1 0 -2.424939 1.895861 0.841648 16 8 0 1.903354 0.348958 0.394462 17 8 0 2.087931 1.405245 -0.537191 18 1 0 -2.943164 -0.725852 -0.951590 19 8 0 -1.186018 -1.250618 -0.567723 20 8 0 -2.548335 -1.134566 -0.174069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087682 0.000000 3 H 1.088171 1.774988 0.000000 4 H 1.090604 1.768288 1.769736 0.000000 5 C 1.515318 2.145819 2.146923 2.152588 0.000000 6 H 2.160588 2.529898 2.464623 3.062413 1.091787 7 C 2.537730 2.753101 3.480385 2.805754 1.546098 8 H 2.672523 2.934867 3.697624 2.495665 2.152933 9 C 3.877908 4.185375 4.688515 4.142833 2.554497 10 H 4.385113 4.603446 5.080665 4.862127 2.971889 11 H 3.998160 4.753590 4.357628 4.290790 2.610976 12 C 4.935907 5.320697 5.784757 4.919892 3.743312 13 H 4.776134 5.304488 5.593557 4.547605 3.753657 14 H 5.792569 6.231023 6.552616 5.843229 4.474896 15 H 5.435884 5.647668 6.386894 5.359804 4.398786 16 O 2.346662 3.300615 2.614073 2.574340 1.420571 17 O 3.569483 4.405482 3.711902 3.967320 2.321968 18 H 4.745553 4.338655 5.704581 5.092305 4.057352 19 O 2.889118 2.536007 3.831661 3.362062 2.342056 20 O 4.094210 3.671102 5.113708 4.315107 3.618700 6 7 8 9 10 6 H 0.000000 7 C 2.168202 0.000000 8 H 3.052321 1.095204 0.000000 9 C 2.847061 1.487241 2.126014 0.000000 10 H 2.851949 2.202368 3.078863 1.084481 0.000000 11 H 2.770296 2.852618 3.385657 2.285256 2.493010 12 C 4.228424 2.597465 2.654351 1.483928 2.232965 13 H 4.452733 2.807310 2.516208 2.140024 3.072711 14 H 4.802911 3.502231 3.697861 2.147151 2.481453 15 H 4.906207 3.008893 2.899136 2.138381 2.804829 16 O 2.048793 2.429421 2.732102 2.919653 3.429196 17 O 2.364511 3.084675 3.655122 2.924323 3.074104 18 H 4.155239 2.767221 3.186665 2.884954 2.936542 19 O 2.546589 1.430295 2.060313 2.413217 2.697241 20 O 3.925375 2.310813 2.494954 2.850106 3.203186 11 12 13 14 15 11 H 0.000000 12 C 2.865965 0.000000 13 H 2.890796 1.092756 0.000000 14 H 2.971952 1.089533 1.772225 0.000000 15 H 3.929383 1.098521 1.752093 1.762087 0.000000 16 O 1.879042 3.739978 3.472544 4.297098 4.618117 17 O 0.967265 3.719644 3.668786 3.924464 4.744249 18 H 5.063077 3.605228 4.344435 4.322439 3.218329 19 O 4.070385 3.580410 4.009976 4.451825 3.663548 20 O 4.949643 3.551659 4.073597 4.445177 3.198499 16 17 18 19 20 16 O 0.000000 17 O 1.420489 0.000000 18 H 5.143521 5.479528 0.000000 19 O 3.609524 4.215837 1.873578 0.000000 20 O 4.726691 5.298817 0.963055 1.422793 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307152 -2.019060 0.498465 2 1 0 0.575179 -2.765601 0.198558 3 1 0 2.302336 -2.356697 0.216107 4 1 0 1.269855 -1.913038 1.583263 5 6 0 0.999365 -0.694790 -0.170688 6 1 0 1.123296 -0.767362 -1.252988 7 6 0 -0.431243 -0.203521 0.149363 8 1 0 -0.577992 -0.272684 1.232485 9 6 0 -0.733379 1.176619 -0.315195 10 1 0 -0.804239 1.330358 -1.386382 11 1 0 1.442249 1.863566 -0.446126 12 6 0 -1.192883 2.235208 0.617698 13 1 0 -0.619571 2.223329 1.547907 14 1 0 -1.122092 3.229773 0.178481 15 1 0 -2.242098 2.078279 0.902774 16 8 0 1.951944 0.231169 0.332519 17 8 0 2.173328 1.256198 -0.625652 18 1 0 -3.002533 -0.532168 -0.819126 19 8 0 -1.272088 -1.169367 -0.487714 20 8 0 -2.607993 -0.953562 -0.048256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8848153 1.2888797 0.8505258 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 503.0735167004 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 = 503.0618447356 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.001369 -0.002306 0.011745 Ang= 1.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833852668 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042800 -0.000033149 -0.000053294 2 1 0.000054748 0.000005579 0.000053829 3 1 -0.000087404 -0.000028600 0.000026373 4 1 0.000003106 0.000004053 -0.000066567 5 6 -0.000163749 -0.000179036 0.000334493 6 1 0.000037125 0.000012395 0.000054451 7 6 0.000225789 0.000409219 -0.000069312 8 1 0.000002731 -0.000080573 -0.000063647 9 6 -0.000013077 -0.000084055 -0.000036488 10 1 0.000014935 -0.000023926 0.000064717 11 1 0.000172844 -0.000037190 -0.000110761 12 6 -0.000146720 0.000173904 0.000099512 13 1 0.000004433 0.000029955 -0.000081907 14 1 0.000021338 -0.000092996 0.000044482 15 1 0.000147189 -0.000106902 -0.000051829 16 8 0.000118881 0.000280765 -0.000480112 17 8 -0.000253003 -0.000089274 0.000444743 18 1 0.000220637 -0.000198436 0.000327602 19 8 0.000135915 -0.000175407 -0.000326249 20 8 -0.000538521 0.000213672 -0.000110036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538521 RMS 0.000177935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438223 RMS 0.000104238 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.20D-05 DEPred=-8.56D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.9116D-01 4.0507D-01 Trust test= 1.40D+00 RLast= 1.35D-01 DXMaxT set to 5.89D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00414 0.00433 0.00536 0.00835 Eigenvalues --- 0.00920 0.01053 0.01114 0.01928 0.04397 Eigenvalues --- 0.04790 0.05326 0.05729 0.05736 0.05973 Eigenvalues --- 0.07058 0.07319 0.08035 0.08330 0.15642 Eigenvalues --- 0.15900 0.15991 0.16002 0.16013 0.16022 Eigenvalues --- 0.16091 0.16506 0.16762 0.17861 0.18608 Eigenvalues --- 0.20182 0.21971 0.24200 0.24665 0.27046 Eigenvalues --- 0.29507 0.32360 0.33132 0.33229 0.33404 Eigenvalues --- 0.33918 0.33957 0.34095 0.34142 0.34324 Eigenvalues --- 0.34480 0.34819 0.35323 0.37221 0.39036 Eigenvalues --- 0.42105 0.44503 0.52496 0.54637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.79616854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64217 -0.60131 -0.22150 0.05210 0.12855 Iteration 1 RMS(Cart)= 0.01988433 RMS(Int)= 0.00019077 Iteration 2 RMS(Cart)= 0.00023662 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05542 -0.00005 -0.00031 0.00025 -0.00006 2.05536 R2 2.05635 -0.00008 -0.00037 0.00011 -0.00026 2.05609 R3 2.06094 -0.00007 -0.00036 0.00016 -0.00020 2.06075 R4 2.86354 0.00003 -0.00043 0.00012 -0.00031 2.86323 R5 2.06318 -0.00005 -0.00042 0.00018 -0.00024 2.06294 R6 2.92170 -0.00009 0.00031 0.00016 0.00048 2.92218 R7 2.68449 0.00007 -0.00038 0.00047 0.00009 2.68458 R8 2.06963 -0.00006 -0.00013 0.00012 -0.00001 2.06962 R9 2.81048 -0.00011 -0.00035 -0.00005 -0.00041 2.81007 R10 2.70287 0.00026 -0.00148 0.00047 -0.00101 2.70186 R11 2.04937 -0.00007 -0.00042 0.00007 -0.00035 2.04902 R12 2.80422 0.00000 -0.00030 0.00041 0.00011 2.80433 R13 1.82787 -0.00018 -0.00055 0.00037 -0.00018 1.82769 R14 2.06501 -0.00007 -0.00008 0.00025 0.00016 2.06517 R15 2.05892 -0.00010 -0.00056 0.00004 -0.00053 2.05839 R16 2.07590 -0.00013 -0.00052 0.00006 -0.00045 2.07545 R17 2.68433 -0.00032 -0.00068 0.00008 -0.00061 2.68373 R18 1.81991 -0.00044 -0.00092 0.00018 -0.00073 1.81918 R19 2.68869 0.00037 -0.00003 0.00111 0.00108 2.68977 A1 1.90811 -0.00006 -0.00016 -0.00009 -0.00025 1.90786 A2 1.89438 -0.00002 0.00000 -0.00005 -0.00005 1.89433 A3 1.91918 0.00007 -0.00021 0.00019 -0.00002 1.91915 A4 1.89604 -0.00001 0.00006 -0.00003 0.00003 1.89607 A5 1.92020 0.00006 0.00053 0.00003 0.00056 1.92076 A6 1.92553 -0.00004 -0.00022 -0.00005 -0.00027 1.92525 A7 1.93543 -0.00002 0.00018 -0.00013 0.00005 1.93548 A8 1.95435 0.00004 -0.00016 -0.00023 -0.00039 1.95396 A9 1.85148 0.00004 0.00079 0.00028 0.00107 1.85255 A10 1.90854 -0.00001 -0.00049 0.00015 -0.00034 1.90820 A11 1.89480 -0.00002 -0.00023 -0.00017 -0.00040 1.89440 A12 1.91774 -0.00004 -0.00006 0.00010 0.00004 1.91779 A13 1.88456 -0.00010 -0.00116 -0.00012 -0.00127 1.88328 A14 2.00224 0.00012 0.00071 0.00077 0.00148 2.00372 A15 1.81028 0.00008 0.00060 -0.00008 0.00052 1.81079 A16 1.91803 0.00003 -0.00082 0.00010 -0.00072 1.91732 A17 1.89556 -0.00003 0.00007 -0.00045 -0.00038 1.89518 A18 1.94775 -0.00009 0.00061 -0.00029 0.00032 1.94806 A19 2.04133 0.00001 0.00053 0.00021 0.00074 2.04207 A20 2.12767 -0.00007 -0.00098 -0.00068 -0.00166 2.12601 A21 2.09393 0.00005 0.00128 0.00038 0.00167 2.09560 A22 1.94436 0.00000 -0.00020 0.00015 -0.00005 1.94431 A23 1.95804 0.00003 0.00051 -0.00018 0.00033 1.95838 A24 1.93584 -0.00017 -0.00091 -0.00028 -0.00119 1.93465 A25 1.89546 -0.00002 -0.00030 -0.00008 -0.00039 1.89508 A26 1.85317 0.00006 0.00001 -0.00007 -0.00006 1.85312 A27 1.87242 0.00010 0.00091 0.00048 0.00139 1.87382 A28 1.91338 0.00032 0.00016 0.00055 0.00071 1.91409 A29 1.78250 0.00020 0.00045 0.00038 0.00084 1.78333 A30 1.88807 -0.00015 -0.00032 -0.00079 -0.00111 1.88696 A31 1.77603 -0.00009 0.00010 -0.00071 -0.00061 1.77542 D1 -1.14300 -0.00002 -0.00233 -0.00200 -0.00433 -1.14733 D2 0.99408 -0.00001 -0.00295 -0.00207 -0.00501 0.98907 D3 3.08610 -0.00001 -0.00261 -0.00190 -0.00451 3.08160 D4 0.95958 -0.00001 -0.00232 -0.00198 -0.00430 0.95528 D5 3.09666 0.00000 -0.00294 -0.00204 -0.00498 3.09168 D6 -1.09450 0.00000 -0.00260 -0.00187 -0.00447 -1.09897 D7 3.05123 -0.00001 -0.00205 -0.00202 -0.00408 3.04715 D8 -1.09487 0.00000 -0.00267 -0.00209 -0.00476 -1.09963 D9 0.99715 0.00000 -0.00234 -0.00192 -0.00425 0.99290 D10 0.85295 -0.00002 -0.00717 -0.00430 -0.01147 0.84148 D11 2.99803 0.00002 -0.00862 -0.00374 -0.01235 2.98568 D12 -1.15631 0.00003 -0.00704 -0.00371 -0.01075 -1.16706 D13 3.00527 -0.00002 -0.00740 -0.00452 -0.01192 2.99335 D14 -1.13283 0.00002 -0.00885 -0.00395 -0.01280 -1.14563 D15 0.99602 0.00003 -0.00727 -0.00393 -0.01120 0.98482 D16 -1.19985 -0.00007 -0.00802 -0.00457 -0.01259 -1.21244 D17 0.94523 -0.00004 -0.00947 -0.00400 -0.01347 0.93176 D18 3.07408 -0.00003 -0.00789 -0.00398 -0.01187 3.06221 D19 2.66406 0.00003 -0.00219 0.00148 -0.00071 2.66335 D20 0.58309 0.00004 -0.00271 0.00157 -0.00114 0.58195 D21 -1.50338 0.00008 -0.00194 0.00143 -0.00051 -1.50389 D22 1.20639 0.00006 0.02237 0.00373 0.02610 1.23249 D23 -2.15036 0.00004 0.02699 0.00333 0.03031 -2.12004 D24 -2.94981 0.00003 0.02073 0.00420 0.02493 -2.92488 D25 -0.02338 0.00001 0.02535 0.00380 0.02914 0.00577 D26 -0.84589 -0.00005 0.02067 0.00351 0.02418 -0.82171 D27 2.08055 -0.00008 0.02528 0.00311 0.02839 2.10894 D28 2.95485 -0.00014 -0.00495 -0.00448 -0.00943 2.94542 D29 0.95343 -0.00004 -0.00395 -0.00412 -0.00807 0.94536 D30 -1.16359 0.00001 -0.00336 -0.00376 -0.00713 -1.17072 D31 0.75528 0.00003 0.01260 0.00563 0.01823 0.77350 D32 2.88454 0.00004 0.01242 0.00550 0.01792 2.90246 D33 -1.30503 0.00006 0.01330 0.00580 0.01910 -1.28593 D34 -2.60780 0.00000 0.01725 0.00519 0.02244 -2.58537 D35 -0.47854 0.00001 0.01707 0.00506 0.02213 -0.45641 D36 1.61508 0.00003 0.01795 0.00536 0.02331 1.63839 D37 1.45940 -0.00001 -0.00511 -0.00215 -0.00726 1.45214 D38 1.82990 0.00002 0.00236 -0.00234 0.00002 1.82992 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.087632 0.001800 NO RMS Displacement 0.019880 0.001200 NO Predicted change in Energy=-3.868393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406153 -1.936922 0.508527 2 1 0 0.740313 -2.728271 0.171764 3 1 0 2.432459 -2.200962 0.261949 4 1 0 1.319702 -1.848765 1.592014 5 6 0 1.032204 -0.628174 -0.157081 6 1 0 1.206330 -0.675243 -1.233739 7 6 0 -0.442823 -0.246182 0.106698 8 1 0 -0.631840 -0.354259 1.180034 9 6 0 -0.822190 1.121224 -0.337742 10 1 0 -0.880262 1.293015 -1.406767 11 1 0 1.297058 1.956330 -0.389370 12 6 0 -1.362580 2.129293 0.607767 13 1 0 -0.793730 2.146187 1.540735 14 1 0 -1.363566 3.132590 0.183661 15 1 0 -2.397927 1.889650 0.884984 16 8 0 1.892873 0.356871 0.397081 17 8 0 2.080274 1.408814 -0.538426 18 1 0 -2.943050 -0.731928 -0.971502 19 8 0 -1.183916 -1.250995 -0.589972 20 8 0 -2.548150 -1.146556 -0.197639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087651 0.000000 3 H 1.088036 1.774696 0.000000 4 H 1.090500 1.768144 1.769561 0.000000 5 C 1.515154 2.145634 2.147081 2.152169 0.000000 6 H 2.160383 2.531311 2.463390 3.061844 1.091663 7 C 2.537474 2.750420 3.480303 2.807299 1.546351 8 H 2.666300 2.921532 3.693659 2.492347 2.152197 9 C 3.877362 4.185645 4.689273 4.139142 2.555741 10 H 4.396423 4.613976 5.095744 4.868604 2.984998 11 H 3.996940 4.750824 4.358489 4.290121 2.608403 12 C 4.920349 5.311138 5.768277 4.897787 3.731435 13 H 4.751496 5.290341 5.562489 4.519830 3.730107 14 H 5.785916 6.227050 6.546962 5.830719 4.472043 15 H 5.408825 5.628715 6.360338 5.319436 4.380769 16 O 2.347509 3.301100 2.617617 2.573173 1.420619 17 O 3.569943 4.406284 3.714177 3.965988 2.322325 18 H 4.749532 4.342765 5.707499 5.098038 4.059149 19 O 2.895799 2.542685 3.834888 3.374388 2.342325 20 O 4.093880 3.667734 5.111698 4.319286 3.617914 6 7 8 9 10 6 H 0.000000 7 C 2.168080 0.000000 8 H 3.050934 1.095198 0.000000 9 C 2.853944 1.487026 2.125306 0.000000 10 H 2.873647 2.202512 3.076810 1.084296 0.000000 11 H 2.765207 2.850321 3.394481 2.278438 2.493152 12 C 4.225620 2.596133 2.651320 1.483985 2.233906 13 H 4.433781 2.811232 2.531510 2.140102 3.069716 14 H 4.807596 3.502826 3.699499 2.147218 2.479330 15 H 4.904929 2.998323 2.870757 2.137402 2.812721 16 O 2.048457 2.429706 2.737315 2.914750 3.438097 17 O 2.364431 3.085647 3.662935 2.923573 3.087426 18 H 4.158044 2.765791 3.180162 2.886844 2.923173 19 O 2.541495 1.429761 2.059574 2.412859 2.689116 20 O 3.923233 2.309912 2.489570 2.853312 3.193015 11 12 13 14 15 11 H 0.000000 12 C 2.845677 0.000000 13 H 2.851797 1.092843 0.000000 14 H 2.964941 1.089253 1.771822 0.000000 15 H 3.909136 1.098281 1.751933 1.762571 0.000000 16 O 1.879300 3.712660 3.424534 4.284222 4.582404 17 O 0.967171 3.699472 3.623056 3.918271 4.723514 18 H 5.054119 3.630228 4.383430 4.331705 3.258277 19 O 4.059853 3.590661 4.029020 4.454952 3.675999 20 O 4.944723 3.575673 4.116077 4.456424 3.226947 16 17 18 19 20 16 O 0.000000 17 O 1.420168 0.000000 18 H 5.142436 5.477601 0.000000 19 O 3.609173 4.210959 1.873379 0.000000 20 O 4.726168 5.297958 0.962666 1.423365 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276301 -2.033115 0.511260 2 1 0 0.532215 -2.771266 0.220652 3 1 0 2.265121 -2.388496 0.228837 4 1 0 1.244253 -1.916651 1.595049 5 6 0 0.985834 -0.710570 -0.168588 6 1 0 1.108923 -0.793445 -1.250119 7 6 0 -0.439000 -0.199090 0.146750 8 1 0 -0.590147 -0.269560 1.229177 9 6 0 -0.720407 1.186693 -0.313316 10 1 0 -0.809679 1.341788 -1.382743 11 1 0 1.457555 1.836877 -0.471511 12 6 0 -1.132678 2.255539 0.629983 13 1 0 -0.524853 2.242181 1.538100 14 1 0 -1.067247 3.246745 0.183104 15 1 0 -2.171674 2.110541 0.955074 16 8 0 1.949561 0.208189 0.326660 17 8 0 2.184653 1.221750 -0.639933 18 1 0 -3.015323 -0.490951 -0.816046 19 8 0 -1.291483 -1.150535 -0.495310 20 8 0 -2.623912 -0.922467 -0.049680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8814334 1.2901504 0.8525936 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 503.1663650296 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 = 503.1546827152 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000673 -0.001451 0.007805 Ang= 0.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833857245 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050255 0.000020320 -0.000005086 2 1 0.000001789 -0.000003585 0.000006559 3 1 -0.000002690 -0.000037078 0.000009424 4 1 0.000009763 0.000003871 0.000010585 5 6 -0.000137198 0.000020189 0.000101108 6 1 0.000034299 0.000000760 -0.000033298 7 6 0.000227297 0.000191882 0.000042268 8 1 -0.000005215 -0.000026799 -0.000006654 9 6 -0.000022140 -0.000017270 -0.000054149 10 1 0.000033318 0.000007239 -0.000003620 11 1 -0.000003958 0.000028904 -0.000017977 12 6 -0.000094989 0.000089132 0.000036695 13 1 0.000015477 0.000015949 -0.000003365 14 1 0.000004047 -0.000010120 0.000002954 15 1 0.000036671 -0.000055309 0.000009664 16 8 0.000096130 0.000122265 -0.000203312 17 8 -0.000068902 -0.000191559 0.000205256 18 1 0.000013668 -0.000031817 0.000038785 19 8 -0.000069051 -0.000139527 -0.000141999 20 8 -0.000118573 0.000012552 0.000006162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227297 RMS 0.000078261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255029 RMS 0.000048003 Search for a local minimum. Step number 10 out of a maximum of 98 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 2 3 4 5 6 7 8 9 10 DE= -4.58D-06 DEPred=-3.87D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 9.9116D-01 2.8137D-01 Trust test= 1.18D+00 RLast= 9.38D-02 DXMaxT set to 5.89D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00408 0.00432 0.00512 0.00828 Eigenvalues --- 0.00892 0.01006 0.01105 0.01876 0.04391 Eigenvalues --- 0.04783 0.05321 0.05729 0.05733 0.05828 Eigenvalues --- 0.07056 0.07311 0.08037 0.08331 0.15645 Eigenvalues --- 0.15717 0.15957 0.15998 0.16013 0.16018 Eigenvalues --- 0.16096 0.16365 0.16526 0.17645 0.18555 Eigenvalues --- 0.20189 0.21954 0.24082 0.25010 0.26530 Eigenvalues --- 0.29644 0.32270 0.33038 0.33185 0.33432 Eigenvalues --- 0.33911 0.33942 0.34042 0.34108 0.34304 Eigenvalues --- 0.34483 0.34834 0.35051 0.37317 0.38871 Eigenvalues --- 0.42262 0.44097 0.52561 0.56104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.45180621D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38291 -0.32243 -0.28062 0.18153 0.03860 Iteration 1 RMS(Cart)= 0.00514883 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00000 -0.00006 0.00005 -0.00002 2.05535 R2 2.05609 0.00000 -0.00013 0.00008 -0.00005 2.05604 R3 2.06075 0.00001 -0.00008 0.00006 -0.00002 2.06072 R4 2.86323 0.00004 -0.00016 0.00013 -0.00004 2.86319 R5 2.06294 0.00004 -0.00003 0.00009 0.00006 2.06300 R6 2.92218 -0.00002 -0.00008 0.00003 -0.00005 2.92213 R7 2.68458 -0.00002 0.00005 -0.00013 -0.00007 2.68451 R8 2.06962 0.00000 -0.00004 -0.00001 -0.00005 2.06958 R9 2.81007 0.00004 -0.00025 0.00020 -0.00004 2.81003 R10 2.70186 0.00025 0.00011 0.00032 0.00043 2.70229 R11 2.04902 0.00000 -0.00010 0.00000 -0.00010 2.04892 R12 2.80433 0.00007 0.00004 0.00018 0.00022 2.80455 R13 1.82769 0.00002 -0.00012 0.00011 -0.00001 1.82768 R14 2.06517 0.00001 -0.00004 0.00011 0.00007 2.06524 R15 2.05839 -0.00001 -0.00020 0.00004 -0.00017 2.05822 R16 2.07545 -0.00002 -0.00021 0.00003 -0.00018 2.07527 R17 2.68373 -0.00026 -0.00047 -0.00040 -0.00087 2.68286 R18 1.81918 -0.00005 -0.00038 0.00015 -0.00023 1.81895 R19 2.68977 0.00011 0.00059 -0.00007 0.00052 2.69029 A1 1.90786 -0.00003 -0.00010 -0.00007 -0.00017 1.90768 A2 1.89433 0.00000 -0.00006 0.00003 -0.00003 1.89430 A3 1.91915 0.00000 0.00007 -0.00018 -0.00011 1.91905 A4 1.89607 -0.00002 0.00001 -0.00007 -0.00006 1.89601 A5 1.92076 0.00005 0.00018 0.00032 0.00050 1.92125 A6 1.92525 -0.00001 -0.00011 -0.00003 -0.00014 1.92512 A7 1.93548 0.00001 -0.00001 0.00005 0.00004 1.93552 A8 1.95396 0.00002 -0.00007 0.00002 -0.00005 1.95392 A9 1.85255 -0.00005 0.00010 -0.00026 -0.00016 1.85240 A10 1.90820 -0.00001 0.00009 -0.00009 0.00000 1.90820 A11 1.89440 0.00000 -0.00017 -0.00003 -0.00020 1.89420 A12 1.91779 0.00004 0.00005 0.00031 0.00036 1.91814 A13 1.88328 -0.00004 -0.00044 0.00003 -0.00041 1.88287 A14 2.00372 0.00009 0.00065 0.00041 0.00107 2.00479 A15 1.81079 0.00000 0.00022 -0.00004 0.00017 1.81097 A16 1.91732 -0.00001 0.00002 -0.00017 -0.00015 1.91716 A17 1.89518 -0.00001 -0.00038 -0.00019 -0.00057 1.89461 A18 1.94806 -0.00004 -0.00012 -0.00006 -0.00018 1.94788 A19 2.04207 0.00001 0.00006 0.00012 0.00019 2.04226 A20 2.12601 -0.00003 -0.00048 -0.00025 -0.00072 2.12529 A21 2.09560 0.00002 0.00030 0.00018 0.00049 2.09609 A22 1.94431 0.00000 -0.00001 -0.00005 -0.00006 1.94425 A23 1.95838 0.00001 0.00010 0.00004 0.00014 1.95851 A24 1.93465 -0.00006 -0.00058 0.00001 -0.00057 1.93408 A25 1.89508 -0.00001 -0.00009 -0.00003 -0.00012 1.89496 A26 1.85312 0.00001 0.00009 -0.00019 -0.00010 1.85302 A27 1.87382 0.00004 0.00052 0.00021 0.00073 1.87455 A28 1.91409 0.00001 0.00044 -0.00047 -0.00002 1.91407 A29 1.78333 0.00005 0.00047 -0.00011 0.00036 1.78369 A30 1.88696 0.00003 -0.00049 0.00031 -0.00019 1.88677 A31 1.77542 0.00001 -0.00039 0.00030 -0.00009 1.77533 D1 -1.14733 -0.00002 -0.00140 -0.00148 -0.00288 -1.15021 D2 0.98907 -0.00002 -0.00134 -0.00154 -0.00288 0.98618 D3 3.08160 0.00001 -0.00125 -0.00132 -0.00257 3.07902 D4 0.95528 -0.00002 -0.00137 -0.00148 -0.00285 0.95243 D5 3.09168 -0.00001 -0.00131 -0.00154 -0.00285 3.08883 D6 -1.09897 0.00001 -0.00122 -0.00132 -0.00254 -1.10151 D7 3.04715 -0.00001 -0.00130 -0.00139 -0.00269 3.04446 D8 -1.09963 -0.00001 -0.00124 -0.00145 -0.00269 -1.10233 D9 0.99290 0.00002 -0.00116 -0.00122 -0.00238 0.99052 D10 0.84148 -0.00003 -0.00329 -0.00076 -0.00405 0.83743 D11 2.98568 0.00000 -0.00316 -0.00067 -0.00383 2.98185 D12 -1.16706 0.00000 -0.00278 -0.00053 -0.00331 -1.17037 D13 2.99335 -0.00002 -0.00329 -0.00074 -0.00403 2.98932 D14 -1.14563 0.00001 -0.00316 -0.00065 -0.00381 -1.14944 D15 0.98482 0.00001 -0.00278 -0.00052 -0.00329 0.98153 D16 -1.21244 -0.00001 -0.00341 -0.00065 -0.00405 -1.21650 D17 0.93176 0.00002 -0.00328 -0.00056 -0.00384 0.92792 D18 3.06221 0.00002 -0.00290 -0.00042 -0.00332 3.05889 D19 2.66335 0.00001 0.00057 0.00107 0.00164 2.66499 D20 0.58195 0.00003 0.00061 0.00117 0.00178 0.58373 D21 -1.50389 0.00003 0.00057 0.00112 0.00169 -1.50220 D22 1.23249 0.00000 0.00480 0.00074 0.00554 1.23804 D23 -2.12004 -0.00001 0.00437 0.00102 0.00539 -2.11466 D24 -2.92488 0.00001 0.00470 0.00095 0.00565 -2.91923 D25 0.00577 0.00000 0.00426 0.00122 0.00549 0.01126 D26 -0.82171 -0.00003 0.00416 0.00056 0.00471 -0.81700 D27 2.10894 -0.00004 0.00372 0.00083 0.00455 2.11349 D28 2.94542 -0.00007 -0.00414 -0.00069 -0.00483 2.94059 D29 0.94536 -0.00002 -0.00358 -0.00062 -0.00421 0.94115 D30 -1.17072 0.00002 -0.00327 -0.00025 -0.00352 -1.17424 D31 0.77350 0.00002 0.00483 0.00338 0.00821 0.78171 D32 2.90246 0.00002 0.00477 0.00334 0.00811 2.91057 D33 -1.28593 0.00004 0.00510 0.00364 0.00874 -1.27719 D34 -2.58537 0.00001 0.00435 0.00365 0.00800 -2.57736 D35 -0.45641 0.00001 0.00430 0.00361 0.00791 -0.44850 D36 1.63839 0.00003 0.00462 0.00392 0.00853 1.64692 D37 1.45214 0.00000 -0.00093 -0.00096 -0.00189 1.45025 D38 1.82992 0.00002 0.00408 0.00004 0.00412 1.83404 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.021661 0.001800 NO RMS Displacement 0.005150 0.001200 NO Predicted change in Energy=-9.459748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405102 -1.935584 0.511357 2 1 0 0.738156 -2.726917 0.176780 3 1 0 2.430905 -2.201690 0.265035 4 1 0 1.319235 -1.844779 1.594661 5 6 0 1.032093 -0.627983 -0.156982 6 1 0 1.208182 -0.676668 -1.233279 7 6 0 -0.443479 -0.245965 0.103536 8 1 0 -0.635121 -0.356558 1.176124 9 6 0 -0.822567 1.122253 -0.338562 10 1 0 -0.883427 1.295309 -1.407172 11 1 0 1.294598 1.955447 -0.391789 12 6 0 -1.359420 2.129318 0.610210 13 1 0 -0.782786 2.149883 1.538356 14 1 0 -1.368287 3.132020 0.185016 15 1 0 -2.391059 1.884781 0.896447 16 8 0 1.891893 0.357863 0.397007 17 8 0 2.078991 1.409048 -0.538715 18 1 0 -2.944639 -0.735526 -0.975788 19 8 0 -1.183376 -1.249489 -0.596722 20 8 0 -2.547664 -1.149046 -0.202544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087643 0.000000 3 H 1.088007 1.774557 0.000000 4 H 1.090488 1.768108 1.769492 0.000000 5 C 1.515134 2.145535 2.147400 2.152044 0.000000 6 H 2.160417 2.532333 2.462862 3.061709 1.091693 7 C 2.537396 2.748954 3.480377 2.808348 1.546324 8 H 2.664160 2.916022 3.692576 2.491884 2.151847 9 C 3.877530 4.185397 4.690203 4.138593 2.556572 10 H 4.399634 4.617005 5.100007 4.870613 2.988518 11 H 3.995998 4.749466 4.359403 4.288159 2.607326 12 C 4.916887 5.307608 5.765704 4.892626 3.729695 13 H 4.746854 5.286808 5.557458 4.514310 3.726191 14 H 5.786086 6.226099 6.548948 5.829100 4.473970 15 H 5.399474 5.619401 6.352107 5.306920 4.375119 16 O 2.347325 3.300829 2.619019 2.571759 1.420581 17 O 3.569781 4.406357 3.715815 3.964330 2.321898 18 H 4.750998 4.342468 5.708393 5.100811 4.061577 19 O 2.898066 2.544285 3.835667 3.379289 2.342637 20 O 4.093001 3.664721 5.110072 4.320521 3.617768 6 7 8 9 10 6 H 0.000000 7 C 2.168078 0.000000 8 H 3.050485 1.095173 0.000000 9 C 2.856672 1.487004 2.125157 0.000000 10 H 2.879888 2.202571 3.076319 1.084241 0.000000 11 H 2.764706 2.848240 3.395221 2.275837 2.492103 12 C 4.226652 2.595696 2.650367 1.484103 2.234273 13 H 4.431174 2.813171 2.536782 2.140194 3.068642 14 H 4.812053 3.503240 3.700000 2.147349 2.478641 15 H 4.904211 2.993636 2.860967 2.137022 2.815509 16 O 2.048303 2.429957 2.739200 2.914386 3.440387 17 O 2.364517 3.084543 3.663938 2.922559 3.089186 18 H 4.161212 2.767745 3.179342 2.891468 2.925573 19 O 2.540252 1.429989 2.059343 2.412880 2.687526 20 O 3.923256 2.310159 2.487284 2.855392 3.193069 11 12 13 14 15 11 H 0.000000 12 C 2.842190 0.000000 13 H 2.842321 1.092879 0.000000 14 H 2.967825 1.089165 1.771703 0.000000 15 H 3.904947 1.098185 1.751820 1.762896 0.000000 16 O 1.879158 3.708712 3.415834 4.285984 4.574341 17 O 0.967166 3.696144 3.612869 3.921242 4.718830 18 H 5.055049 3.638082 4.395466 4.334774 3.267678 19 O 4.056349 3.592216 4.034199 4.454540 3.675826 20 O 4.943346 3.580526 4.126556 4.457428 3.230543 16 17 18 19 20 16 O 0.000000 17 O 1.419708 0.000000 18 H 5.145105 5.479698 0.000000 19 O 3.609481 4.208827 1.873471 0.000000 20 O 4.726510 5.297433 0.962546 1.423638 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270100 -2.035299 0.514998 2 1 0 0.522400 -2.771255 0.228150 3 1 0 2.256798 -2.395886 0.231867 4 1 0 1.240635 -1.915352 1.598469 5 6 0 0.983449 -0.713668 -0.168196 6 1 0 1.106691 -0.799494 -1.249509 7 6 0 -0.440100 -0.197640 0.145399 8 1 0 -0.592898 -0.269137 1.227501 9 6 0 -0.717470 1.189477 -0.313024 10 1 0 -0.810327 1.345560 -1.381946 11 1 0 1.459926 1.831201 -0.476031 12 6 0 -1.121688 2.259019 0.633152 13 1 0 -0.504856 2.247369 1.535243 14 1 0 -1.061793 3.249771 0.184708 15 1 0 -2.157026 2.112386 0.968686 16 8 0 1.949798 0.203411 0.324942 17 8 0 2.186302 1.214806 -0.642899 18 1 0 -3.019872 -0.486164 -0.814781 19 8 0 -1.295157 -1.145874 -0.498494 20 8 0 -2.626622 -0.917385 -0.049341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8807074 1.2901833 0.8530520 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 503.1756131953 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 = 503.1639308855 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000127 -0.000305 0.001459 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833858416 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001210 -0.000002493 0.000006477 2 1 -0.000010602 -0.000015363 -0.000003237 3 1 0.000014401 -0.000008961 -0.000003976 4 1 0.000005750 0.000007812 0.000020920 5 6 -0.000050786 0.000016875 -0.000002136 6 1 0.000016209 -0.000005529 -0.000028487 7 6 0.000057032 0.000046763 0.000065270 8 1 -0.000001990 0.000004117 0.000018101 9 6 -0.000016120 -0.000000298 -0.000018454 10 1 0.000038206 0.000015445 -0.000015892 11 1 -0.000038981 0.000047210 -0.000006788 12 6 -0.000045546 0.000023437 -0.000018258 13 1 0.000018829 0.000012860 0.000023004 14 1 -0.000005890 0.000004356 -0.000008265 15 1 -0.000006113 -0.000026518 0.000028589 16 8 0.000013589 -0.000027948 -0.000026224 17 8 0.000036055 -0.000019189 0.000018564 18 1 -0.000009096 0.000029869 -0.000050957 19 8 -0.000078617 -0.000077176 -0.000052246 20 8 0.000064880 -0.000025269 0.000053995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078617 RMS 0.000030867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086076 RMS 0.000022679 Search for a local minimum. Step number 11 out of a maximum of 98 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 2 3 4 5 6 7 8 9 10 11 DE= -1.17D-06 DEPred=-9.46D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 9.9116D-01 8.7659D-02 Trust test= 1.24D+00 RLast= 2.92D-02 DXMaxT set to 5.89D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00353 0.00430 0.00505 0.00665 Eigenvalues --- 0.00883 0.01009 0.01149 0.01852 0.04370 Eigenvalues --- 0.04778 0.05333 0.05730 0.05731 0.05929 Eigenvalues --- 0.07052 0.07280 0.08044 0.08369 0.15550 Eigenvalues --- 0.15658 0.15950 0.16000 0.16018 0.16054 Eigenvalues --- 0.16191 0.16242 0.16635 0.17605 0.18702 Eigenvalues --- 0.20163 0.21939 0.24189 0.25036 0.26400 Eigenvalues --- 0.29657 0.32230 0.33128 0.33323 0.33459 Eigenvalues --- 0.33911 0.33983 0.34084 0.34136 0.34310 Eigenvalues --- 0.34482 0.34831 0.36363 0.38345 0.39405 Eigenvalues --- 0.41531 0.43630 0.52480 0.60657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.23658412D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20643 0.00418 -0.39354 0.15777 0.02516 Iteration 1 RMS(Cart)= 0.00228290 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 0.00002 0.00003 0.00000 0.00003 2.05538 R2 2.05604 0.00002 0.00000 0.00000 0.00001 2.05604 R3 2.06072 0.00002 0.00002 0.00001 0.00004 2.06076 R4 2.86319 0.00003 0.00005 0.00003 0.00008 2.86327 R5 2.06300 0.00003 0.00007 0.00003 0.00010 2.06310 R6 2.92213 -0.00001 -0.00012 -0.00007 -0.00018 2.92194 R7 2.68451 0.00000 0.00009 -0.00010 -0.00001 2.68450 R8 2.06958 0.00002 -0.00001 0.00001 0.00000 2.06957 R9 2.81003 0.00004 -0.00004 0.00008 0.00004 2.81007 R10 2.70229 0.00009 0.00044 0.00011 0.00055 2.70284 R11 2.04892 0.00002 0.00000 0.00000 0.00001 2.04892 R12 2.80455 0.00004 0.00012 0.00004 0.00016 2.80470 R13 1.82768 0.00006 0.00004 0.00004 0.00007 1.82775 R14 2.06524 0.00003 0.00001 0.00006 0.00007 2.06531 R15 2.05822 0.00001 -0.00001 -0.00003 -0.00004 2.05818 R16 2.07527 0.00002 -0.00003 0.00001 -0.00003 2.07524 R17 2.68286 0.00001 -0.00029 0.00001 -0.00027 2.68259 R18 1.81895 0.00006 -0.00005 0.00004 -0.00001 1.81894 R19 2.69029 -0.00005 0.00033 -0.00028 0.00006 2.69035 A1 1.90768 0.00000 -0.00006 -0.00001 -0.00008 1.90761 A2 1.89430 0.00000 -0.00005 0.00005 0.00000 1.89430 A3 1.91905 0.00000 0.00008 -0.00004 0.00004 1.91909 A4 1.89601 0.00000 -0.00003 -0.00002 -0.00005 1.89596 A5 1.92125 0.00001 0.00010 0.00009 0.00019 1.92144 A6 1.92512 -0.00001 -0.00005 -0.00007 -0.00011 1.92500 A7 1.93552 0.00001 -0.00005 0.00006 0.00002 1.93554 A8 1.95392 -0.00002 0.00002 -0.00015 -0.00013 1.95379 A9 1.85240 -0.00001 -0.00009 -0.00015 -0.00024 1.85216 A10 1.90820 0.00001 0.00008 0.00006 0.00014 1.90833 A11 1.89420 0.00000 -0.00010 0.00004 -0.00006 1.89414 A12 1.91814 0.00003 0.00013 0.00015 0.00027 1.91842 A13 1.88287 0.00000 -0.00007 0.00013 0.00006 1.88293 A14 2.00479 0.00005 0.00039 0.00024 0.00064 2.00542 A15 1.81097 -0.00004 0.00004 -0.00023 -0.00019 1.81078 A16 1.91716 -0.00002 0.00013 -0.00011 0.00002 1.91718 A17 1.89461 0.00001 -0.00034 0.00006 -0.00028 1.89433 A18 1.94788 -0.00001 -0.00019 -0.00010 -0.00029 1.94759 A19 2.04226 0.00000 -0.00006 0.00001 -0.00004 2.04222 A20 2.12529 -0.00001 -0.00016 -0.00012 -0.00027 2.12502 A21 2.09609 0.00001 -0.00004 0.00007 0.00004 2.09613 A22 1.94425 0.00001 0.00003 -0.00004 -0.00002 1.94424 A23 1.95851 0.00000 -0.00002 0.00007 0.00005 1.95856 A24 1.93408 -0.00001 -0.00020 -0.00005 -0.00026 1.93382 A25 1.89496 0.00000 0.00000 -0.00004 -0.00004 1.89492 A26 1.85302 -0.00001 0.00002 -0.00012 -0.00011 1.85291 A27 1.87455 0.00001 0.00019 0.00018 0.00038 1.87493 A28 1.91407 0.00006 0.00022 0.00010 0.00032 1.91439 A29 1.78369 0.00004 0.00023 0.00020 0.00043 1.78413 A30 1.88677 -0.00005 -0.00020 -0.00009 -0.00029 1.88648 A31 1.77533 -0.00003 -0.00022 -0.00005 -0.00027 1.77506 D1 -1.15021 0.00000 -0.00077 -0.00080 -0.00157 -1.15178 D2 0.98618 -0.00001 -0.00069 -0.00079 -0.00147 0.98471 D3 3.07902 0.00000 -0.00058 -0.00079 -0.00136 3.07766 D4 0.95243 0.00000 -0.00073 -0.00078 -0.00151 0.95092 D5 3.08883 -0.00001 -0.00065 -0.00077 -0.00142 3.08741 D6 -1.10151 0.00000 -0.00054 -0.00077 -0.00131 -1.10282 D7 3.04446 -0.00001 -0.00073 -0.00079 -0.00153 3.04294 D8 -1.10233 -0.00001 -0.00065 -0.00078 -0.00143 -1.10376 D9 0.99052 0.00000 -0.00054 -0.00078 -0.00132 0.98919 D10 0.83743 -0.00001 -0.00067 -0.00081 -0.00148 0.83595 D11 2.98185 0.00000 -0.00029 -0.00068 -0.00097 2.98088 D12 -1.17037 -0.00001 -0.00027 -0.00082 -0.00110 -1.17147 D13 2.98932 -0.00001 -0.00066 -0.00079 -0.00145 2.98787 D14 -1.14944 0.00000 -0.00028 -0.00067 -0.00095 -1.15039 D15 0.98153 -0.00001 -0.00027 -0.00081 -0.00107 0.98045 D16 -1.21650 0.00000 -0.00066 -0.00063 -0.00128 -1.21778 D17 0.92792 0.00002 -0.00028 -0.00050 -0.00078 0.92715 D18 3.05889 0.00001 -0.00026 -0.00064 -0.00090 3.05799 D19 2.66499 0.00001 0.00124 0.00009 0.00133 2.66632 D20 0.58373 0.00001 0.00140 0.00007 0.00147 0.58521 D21 -1.50220 -0.00001 0.00129 -0.00010 0.00118 -1.50101 D22 1.23804 -0.00003 -0.00142 -0.00039 -0.00181 1.23622 D23 -2.11466 -0.00003 -0.00269 -0.00055 -0.00324 -2.11790 D24 -2.91923 0.00000 -0.00114 -0.00012 -0.00127 -2.92050 D25 0.01126 -0.00001 -0.00241 -0.00028 -0.00269 0.00857 D26 -0.81700 -0.00001 -0.00161 -0.00019 -0.00180 -0.81880 D27 2.11349 -0.00001 -0.00288 -0.00035 -0.00322 2.11027 D28 2.94059 -0.00001 -0.00188 0.00066 -0.00123 2.93936 D29 0.94115 0.00000 -0.00168 0.00059 -0.00109 0.94007 D30 -1.17424 0.00002 -0.00148 0.00075 -0.00074 -1.17498 D31 0.78171 0.00002 0.00125 0.00311 0.00436 0.78607 D32 2.91057 0.00002 0.00125 0.00308 0.00433 2.91490 D33 -1.27719 0.00003 0.00134 0.00332 0.00467 -1.27252 D34 -2.57736 0.00001 -0.00006 0.00294 0.00288 -2.57448 D35 -0.44850 0.00001 -0.00006 0.00291 0.00285 -0.44565 D36 1.64692 0.00002 0.00003 0.00316 0.00319 1.65011 D37 1.45025 0.00000 -0.00041 0.00102 0.00061 1.45087 D38 1.83404 -0.00001 0.00092 -0.00062 0.00030 1.83434 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010709 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-4.273620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404734 -1.935831 0.511778 2 1 0 0.736156 -2.726617 0.179122 3 1 0 2.429786 -2.203853 0.264390 4 1 0 1.320535 -1.843558 1.595108 5 6 0 1.032622 -0.628415 -0.157520 6 1 0 1.208529 -0.678037 -1.233858 7 6 0 -0.442516 -0.245201 0.103114 8 1 0 -0.634417 -0.356309 1.175602 9 6 0 -0.821334 1.123299 -0.338416 10 1 0 -0.880731 1.297164 -1.406979 11 1 0 1.296836 1.955674 -0.391719 12 6 0 -1.361433 2.128682 0.610429 13 1 0 -0.784537 2.151408 1.538404 14 1 0 -1.373954 3.131282 0.185142 15 1 0 -2.391981 1.880176 0.897121 16 8 0 1.893576 0.356906 0.395593 17 8 0 2.080345 1.408251 -0.539794 18 1 0 -2.944522 -0.733517 -0.974800 19 8 0 -1.183229 -1.248177 -0.597659 20 8 0 -2.547135 -1.147610 -0.202082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087658 0.000000 3 H 1.088011 1.774524 0.000000 4 H 1.090508 1.768137 1.769480 0.000000 5 C 1.515177 2.145617 2.147575 2.152016 0.000000 6 H 2.160506 2.533048 2.462586 3.061704 1.091746 7 C 2.537236 2.748176 3.480294 2.808762 1.546226 8 H 2.663397 2.913726 3.692298 2.491933 2.151807 9 C 3.877691 4.185150 4.690746 4.138642 2.557026 10 H 4.399686 4.617451 5.100012 4.870548 2.988298 11 H 3.996468 4.750165 4.360702 4.287447 2.608098 12 C 4.917487 5.306584 5.767491 4.892978 3.731331 13 H 4.748935 5.287275 5.560871 4.516004 3.729027 14 H 5.788215 6.226362 6.552738 5.830721 4.477091 15 H 5.396799 5.614562 6.350518 5.304352 4.374152 16 O 2.347149 3.300696 2.619584 2.570847 1.420576 17 O 3.570034 4.406906 3.717004 3.963506 2.322040 18 H 4.750947 4.341816 5.707947 5.101698 4.061609 19 O 2.898495 2.544251 3.835403 3.381056 2.342610 20 O 4.092452 3.663138 5.109108 4.321239 3.617487 6 7 8 9 10 6 H 0.000000 7 C 2.168131 0.000000 8 H 3.050484 1.095172 0.000000 9 C 2.857792 1.487026 2.125189 0.000000 10 H 2.880347 2.202568 3.076422 1.084244 0.000000 11 H 2.766483 2.848518 3.395805 2.276473 2.491222 12 C 4.228921 2.595593 2.650124 1.484186 2.234375 13 H 4.434355 2.814387 2.538268 2.140283 3.068268 14 H 4.815983 3.503562 3.700164 2.147439 2.478327 15 H 4.903998 2.991336 2.858050 2.136901 2.816497 16 O 2.048294 2.430104 2.740043 2.914939 3.439497 17 O 2.365246 3.084164 3.664176 2.922584 3.087447 18 H 4.161493 2.767739 3.178537 2.891484 2.927401 19 O 2.539747 1.430279 2.059388 2.412898 2.687986 20 O 3.923019 2.310174 2.486496 2.855522 3.194620 11 12 13 14 15 11 H 0.000000 12 C 2.846159 0.000000 13 H 2.845311 1.092915 0.000000 14 H 2.974548 1.089143 1.771689 0.000000 15 H 3.908219 1.098170 1.751767 1.763111 0.000000 16 O 1.879366 3.712200 3.420313 4.291644 4.575793 17 O 0.967205 3.699712 3.616454 3.927664 4.721138 18 H 5.055773 3.634736 4.393691 4.329991 3.262021 19 O 4.056820 3.590879 4.034712 4.452956 3.671790 20 O 4.943930 3.577730 4.125477 4.453674 3.224873 16 17 18 19 20 16 O 0.000000 17 O 1.419563 0.000000 18 H 5.145308 5.479570 0.000000 19 O 3.609650 4.208430 1.873302 0.000000 20 O 4.726595 5.297174 0.962539 1.423669 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273427 -2.032991 0.515985 2 1 0 0.525902 -2.769753 0.230697 3 1 0 2.260040 -2.393324 0.232220 4 1 0 1.245051 -1.911944 1.599382 5 6 0 0.985109 -0.712148 -0.168128 6 1 0 1.108714 -0.798476 -1.249414 7 6 0 -0.439114 -0.198008 0.145025 8 1 0 -0.592511 -0.270477 1.226976 9 6 0 -0.718897 1.188858 -0.312763 10 1 0 -0.810117 1.345581 -1.381735 11 1 0 1.458136 1.834285 -0.474881 12 6 0 -1.129127 2.256015 0.633649 13 1 0 -0.512205 2.247659 1.535758 14 1 0 -1.074784 3.247168 0.185436 15 1 0 -2.163524 2.103115 0.969241 16 8 0 1.950388 0.206253 0.324629 17 8 0 2.184860 1.218478 -0.642626 18 1 0 -3.018551 -0.490484 -0.814843 19 8 0 -1.292695 -1.147342 -0.499850 20 8 0 -2.624371 -0.921602 -0.049833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8809106 1.2897594 0.8530056 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 503.1572676218 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 = 503.1455868972 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000149 -0.000954 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833859188 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006824 -0.000005460 0.000009135 2 1 -0.000007702 -0.000003338 -0.000006433 3 1 0.000012505 0.000004413 -0.000005518 4 1 0.000002941 0.000007633 0.000008991 5 6 0.000000042 0.000048954 -0.000055726 6 1 -0.000005716 -0.000003643 -0.000007475 7 6 -0.000003457 -0.000036895 0.000028819 8 1 0.000002317 0.000013114 0.000009698 9 6 -0.000010757 0.000006295 0.000006435 10 1 0.000041494 0.000017771 -0.000012205 11 1 -0.000026121 -0.000008183 0.000018403 12 6 -0.000008674 -0.000012795 -0.000041739 13 1 0.000012954 0.000009249 0.000017811 14 1 -0.000008897 -0.000000875 -0.000008355 15 1 -0.000010108 -0.000010975 0.000028918 16 8 -0.000008253 -0.000052751 0.000074057 17 8 0.000032896 0.000034116 -0.000071415 18 1 -0.000040117 0.000028333 -0.000043134 19 8 -0.000046578 -0.000001434 0.000045733 20 8 0.000078056 -0.000033529 0.000004000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078056 RMS 0.000028103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064610 RMS 0.000016693 Search for a local minimum. Step number 12 out of a maximum of 98 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 2 3 4 5 6 7 8 9 10 11 12 DE= -7.72D-07 DEPred=-4.27D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.28D-02 DXMaxT set to 5.89D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00208 0.00450 0.00463 0.00593 Eigenvalues --- 0.00890 0.01014 0.01164 0.01895 0.04407 Eigenvalues --- 0.04765 0.05329 0.05730 0.05733 0.06027 Eigenvalues --- 0.07045 0.07267 0.08059 0.08360 0.15638 Eigenvalues --- 0.15859 0.15941 0.16010 0.16025 0.16071 Eigenvalues --- 0.16215 0.16615 0.17076 0.18487 0.18764 Eigenvalues --- 0.20276 0.21933 0.24283 0.24843 0.28596 Eigenvalues --- 0.31262 0.32737 0.33234 0.33351 0.33613 Eigenvalues --- 0.33904 0.34005 0.34085 0.34157 0.34343 Eigenvalues --- 0.34508 0.34893 0.36553 0.37614 0.39197 Eigenvalues --- 0.42331 0.44723 0.53029 0.58149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.03921784D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40360 -0.12654 -0.39194 0.06652 0.04836 Iteration 1 RMS(Cart)= 0.00324256 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 0.00001 0.00003 0.00001 0.00003 2.05541 R2 2.05604 0.00001 0.00003 -0.00001 0.00002 2.05607 R3 2.06076 0.00001 0.00005 -0.00001 0.00004 2.06080 R4 2.86327 0.00000 0.00009 -0.00001 0.00008 2.86335 R5 2.06310 0.00001 0.00011 -0.00003 0.00008 2.06318 R6 2.92194 -0.00001 -0.00019 -0.00005 -0.00024 2.92170 R7 2.68450 -0.00001 -0.00001 0.00000 -0.00001 2.68449 R8 2.06957 0.00001 -0.00001 0.00000 -0.00001 2.06956 R9 2.81007 0.00001 0.00007 -0.00004 0.00003 2.81010 R10 2.70284 0.00001 0.00059 0.00001 0.00059 2.70343 R11 2.04892 0.00001 0.00004 0.00000 0.00004 2.04897 R12 2.80470 -0.00001 0.00012 -0.00006 0.00006 2.80477 R13 1.82775 0.00002 0.00007 -0.00002 0.00005 1.82780 R14 2.06531 0.00002 0.00002 0.00005 0.00007 2.06538 R15 2.05818 0.00000 0.00003 -0.00006 -0.00002 2.05816 R16 2.07524 0.00002 0.00002 0.00000 0.00002 2.07526 R17 2.68259 0.00005 -0.00027 0.00015 -0.00012 2.68246 R18 1.81894 0.00006 0.00006 0.00001 0.00007 1.81900 R19 2.69035 -0.00005 0.00004 -0.00003 0.00000 2.69035 A1 1.90761 0.00001 -0.00004 0.00002 -0.00002 1.90759 A2 1.89430 0.00001 -0.00001 0.00005 0.00004 1.89434 A3 1.91909 0.00000 0.00002 0.00003 0.00005 1.91914 A4 1.89596 0.00000 -0.00004 0.00002 -0.00003 1.89593 A5 1.92144 -0.00001 0.00012 -0.00003 0.00008 1.92153 A6 1.92500 0.00000 -0.00004 -0.00009 -0.00013 1.92488 A7 1.93554 0.00000 0.00000 0.00001 0.00000 1.93554 A8 1.95379 -0.00001 0.00000 -0.00008 -0.00008 1.95371 A9 1.85216 -0.00001 -0.00033 0.00003 -0.00030 1.85186 A10 1.90833 0.00000 0.00013 -0.00007 0.00006 1.90839 A11 1.89414 0.00001 -0.00003 0.00008 0.00005 1.89419 A12 1.91842 0.00001 0.00022 0.00005 0.00026 1.91868 A13 1.88293 0.00002 0.00013 0.00015 0.00027 1.88321 A14 2.00542 -0.00002 0.00035 -0.00007 0.00028 2.00570 A15 1.81078 -0.00001 -0.00011 -0.00007 -0.00018 1.81060 A16 1.91718 0.00000 0.00012 -0.00001 0.00011 1.91729 A17 1.89433 0.00000 -0.00026 0.00004 -0.00022 1.89411 A18 1.94759 0.00001 -0.00025 -0.00004 -0.00029 1.94730 A19 2.04222 0.00000 -0.00011 0.00003 -0.00007 2.04215 A20 2.12502 -0.00001 -0.00004 -0.00010 -0.00014 2.12488 A21 2.09613 0.00000 -0.00016 0.00011 -0.00004 2.09608 A22 1.94424 0.00000 0.00000 0.00000 -0.00001 1.94423 A23 1.95856 -0.00001 -0.00001 0.00001 0.00000 1.95856 A24 1.93382 0.00001 -0.00008 -0.00006 -0.00014 1.93368 A25 1.89492 0.00000 0.00002 -0.00004 -0.00002 1.89490 A26 1.85291 -0.00001 -0.00005 -0.00009 -0.00015 1.85277 A27 1.87493 0.00000 0.00013 0.00018 0.00032 1.87524 A28 1.91439 -0.00005 0.00006 -0.00001 0.00005 1.91444 A29 1.78413 -0.00005 0.00017 -0.00019 -0.00002 1.78410 A30 1.88648 0.00004 -0.00002 0.00008 0.00006 1.88654 A31 1.77506 0.00003 -0.00008 0.00013 0.00006 1.77512 D1 -1.15178 0.00000 -0.00075 -0.00034 -0.00109 -1.15287 D2 0.98471 0.00000 -0.00059 -0.00048 -0.00106 0.98365 D3 3.07766 0.00000 -0.00053 -0.00045 -0.00098 3.07668 D4 0.95092 0.00000 -0.00072 -0.00031 -0.00103 0.94989 D5 3.08741 0.00000 -0.00055 -0.00045 -0.00100 3.08641 D6 -1.10282 0.00000 -0.00049 -0.00042 -0.00092 -1.10374 D7 3.04294 0.00000 -0.00073 -0.00037 -0.00109 3.04185 D8 -1.10376 0.00000 -0.00056 -0.00051 -0.00107 -1.10483 D9 0.98919 0.00000 -0.00050 -0.00048 -0.00098 0.98821 D10 0.83595 0.00000 0.00023 0.00029 0.00052 0.83647 D11 2.98088 0.00000 0.00071 0.00035 0.00106 2.98194 D12 -1.17147 -0.00001 0.00052 0.00022 0.00073 -1.17073 D13 2.98787 0.00000 0.00031 0.00020 0.00051 2.98838 D14 -1.15039 0.00000 0.00080 0.00025 0.00106 -1.14933 D15 0.98045 -0.00001 0.00061 0.00012 0.00073 0.98118 D16 -1.21778 0.00001 0.00049 0.00028 0.00077 -1.21701 D17 0.92715 0.00001 0.00097 0.00034 0.00131 0.92846 D18 3.05799 0.00000 0.00078 0.00020 0.00099 3.05898 D19 2.66632 0.00001 0.00132 0.00043 0.00175 2.66807 D20 0.58521 0.00000 0.00151 0.00037 0.00188 0.58709 D21 -1.50101 0.00000 0.00125 0.00038 0.00162 -1.49939 D22 1.23622 -0.00002 -0.00412 -0.00077 -0.00489 1.23134 D23 -2.11790 -0.00002 -0.00571 -0.00054 -0.00625 -2.12414 D24 -2.92050 -0.00001 -0.00362 -0.00062 -0.00424 -2.92474 D25 0.00857 -0.00001 -0.00521 -0.00040 -0.00560 0.00296 D26 -0.81880 0.00000 -0.00403 -0.00061 -0.00463 -0.82343 D27 2.11027 0.00000 -0.00562 -0.00038 -0.00600 2.10428 D28 2.93936 0.00003 -0.00046 0.00066 0.00020 2.93957 D29 0.94007 0.00000 -0.00044 0.00051 0.00007 0.94014 D30 -1.17498 0.00000 -0.00025 0.00052 0.00026 -1.17472 D31 0.78607 0.00001 0.00090 0.00299 0.00389 0.78996 D32 2.91490 0.00001 0.00092 0.00294 0.00386 2.91876 D33 -1.27252 0.00002 0.00102 0.00314 0.00417 -1.26836 D34 -2.57448 0.00001 -0.00073 0.00321 0.00248 -2.57200 D35 -0.44565 0.00001 -0.00071 0.00317 0.00245 -0.44320 D36 1.65011 0.00002 -0.00061 0.00337 0.00276 1.65287 D37 1.45087 -0.00001 0.00088 -0.00136 -0.00048 1.45038 D38 1.83434 0.00000 0.00117 -0.00032 0.00085 1.83518 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011789 0.001800 NO RMS Displacement 0.003243 0.001200 NO Predicted change in Energy=-3.453669D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404593 -1.936838 0.510729 2 1 0 0.734124 -2.726586 0.179359 3 1 0 2.428781 -2.206645 0.261650 4 1 0 1.322427 -1.844187 1.594203 5 6 0 1.033471 -0.628827 -0.158056 6 1 0 1.208430 -0.678470 -1.234591 7 6 0 -0.440876 -0.244016 0.103942 8 1 0 -0.632084 -0.354506 1.176612 9 6 0 -0.819287 1.124432 -0.338148 10 1 0 -0.875331 1.298705 -1.406850 11 1 0 1.298978 1.955134 -0.389377 12 6 0 -1.364801 2.128282 0.609273 13 1 0 -0.789655 2.153534 1.538315 14 1 0 -1.380192 3.130630 0.183522 15 1 0 -2.394857 1.875852 0.894339 16 8 0 1.896336 0.355045 0.394643 17 8 0 2.082002 1.407546 -0.539566 18 1 0 -2.944626 -0.731578 -0.972123 19 8 0 -1.183302 -1.246929 -0.595749 20 8 0 -2.546802 -1.144860 -0.199153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087675 0.000000 3 H 1.088024 1.774535 0.000000 4 H 1.090529 1.768195 1.769489 0.000000 5 C 1.515222 2.145706 2.147685 2.151978 0.000000 6 H 2.160581 2.533575 2.462379 3.061694 1.091789 7 C 2.537100 2.747629 3.480189 2.809033 1.546099 8 H 2.663687 2.913383 3.692759 2.492719 2.151898 9 C 3.877836 4.184643 4.691031 4.139278 2.557159 10 H 4.398170 4.616208 5.097894 4.869726 2.986368 11 H 3.996097 4.749845 4.361272 4.286022 2.607845 12 C 4.919802 5.306605 5.770936 4.896100 3.733919 13 H 4.754135 5.290013 5.567707 4.521702 3.734032 14 H 5.791488 6.227145 6.557506 5.834636 4.480621 15 H 5.396257 5.611075 6.350950 5.305347 4.374287 16 O 2.346916 3.300535 2.619817 2.570007 1.420569 17 O 3.570281 4.407344 3.718142 3.962788 2.322021 18 H 4.750496 4.340411 5.707146 5.102124 4.061837 19 O 2.897838 2.542970 3.834492 3.381018 2.342586 20 O 4.092028 3.661913 5.108440 4.321588 3.617505 6 7 8 9 10 6 H 0.000000 7 C 2.168095 0.000000 8 H 3.050631 1.095166 0.000000 9 C 2.857569 1.487041 2.125277 0.000000 10 H 2.877665 2.202551 3.076776 1.084267 0.000000 11 H 2.767392 2.847230 3.393488 2.275904 2.488729 12 C 4.230746 2.595534 2.650091 1.484220 2.234397 13 H 4.438648 2.815550 2.538882 2.140337 3.067909 14 H 4.818844 3.503839 3.700279 2.147460 2.477926 15 H 4.903121 2.989417 2.856842 2.136839 2.817362 16 O 2.048358 2.430215 2.740045 2.916085 3.437733 17 O 2.365936 3.083290 3.662834 2.922020 3.083804 18 H 4.161681 2.768464 3.179166 2.892017 2.931385 19 O 2.540009 1.430593 2.059496 2.412928 2.689421 20 O 3.923191 2.310479 2.486672 2.855401 3.197398 11 12 13 14 15 11 H 0.000000 12 C 2.850089 0.000000 13 H 2.849166 1.092954 0.000000 14 H 2.981268 1.089130 1.771698 0.000000 15 H 3.911347 1.098180 1.751710 1.763313 0.000000 16 O 1.879311 3.718260 3.428863 4.299312 4.580054 17 O 0.967231 3.704017 3.622223 3.934294 4.724158 18 H 5.056302 3.629801 4.389769 4.324306 3.253402 19 O 4.056786 3.588463 4.033899 4.450737 3.666060 20 O 4.943296 3.572693 4.121379 4.448285 3.216134 16 17 18 19 20 16 O 0.000000 17 O 1.419499 0.000000 18 H 5.146233 5.479959 0.000000 19 O 3.609898 4.208516 1.873368 0.000000 20 O 4.726922 5.296838 0.962574 1.423672 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279561 -2.029722 0.514902 2 1 0 0.533211 -2.767854 0.230019 3 1 0 2.266633 -2.388089 0.230193 4 1 0 1.251909 -1.909030 1.598379 5 6 0 0.988074 -0.709119 -0.168430 6 1 0 1.111933 -0.794482 -1.249806 7 6 0 -0.437290 -0.198735 0.145051 8 1 0 -0.590571 -0.271661 1.226983 9 6 0 -0.721350 1.187205 -0.312955 10 1 0 -0.808886 1.344180 -1.382221 11 1 0 1.453507 1.838969 -0.470883 12 6 0 -1.141815 2.251351 0.632408 13 1 0 -0.527105 2.247533 1.536104 14 1 0 -1.093598 3.242864 0.184322 15 1 0 -2.175828 2.090572 0.965522 16 8 0 1.951369 0.210959 0.325061 17 8 0 2.182013 1.225709 -0.640373 18 1 0 -3.016446 -0.499230 -0.815183 19 8 0 -1.288536 -1.150660 -0.499786 20 8 0 -2.620826 -0.928466 -0.049813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8815081 1.2894326 0.8527434 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 503.1421039322 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 = 503.1304247916 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000144 0.000252 -0.001661 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833859924 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009518 -0.000011409 0.000007825 2 1 0.000003689 0.000008866 -0.000002530 3 1 0.000004928 0.000014793 -0.000003098 4 1 -0.000001209 0.000002153 -0.000004404 5 6 0.000040360 0.000021809 -0.000060850 6 1 -0.000013184 0.000001914 0.000009595 7 6 -0.000088248 -0.000081616 -0.000001736 8 1 0.000012855 0.000014653 0.000001410 9 6 -0.000006889 0.000008940 0.000017960 10 1 0.000034541 0.000012449 0.000000288 11 1 -0.000002420 -0.000008763 0.000012136 12 6 0.000005042 -0.000025551 -0.000044268 13 1 0.000004472 0.000006123 0.000008737 14 1 -0.000010159 -0.000007153 -0.000003853 15 1 -0.000000277 -0.000000200 0.000021165 16 8 -0.000039710 -0.000072833 0.000096761 17 8 0.000027522 0.000068901 -0.000096158 18 1 -0.000013660 0.000013566 -0.000019110 19 8 -0.000019807 0.000047573 0.000074218 20 8 0.000071674 -0.000014214 -0.000014088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096761 RMS 0.000034742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101676 RMS 0.000018775 Search for a local minimum. Step number 13 out of a maximum of 98 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -7.36D-07 DEPred=-3.45D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.63D-02 DXMaxT set to 5.89D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00134 0.00451 0.00458 0.00542 Eigenvalues --- 0.00925 0.01065 0.01118 0.02030 0.04418 Eigenvalues --- 0.04796 0.05325 0.05729 0.05733 0.05946 Eigenvalues --- 0.07044 0.07265 0.08064 0.08348 0.15642 Eigenvalues --- 0.15789 0.15975 0.16011 0.16023 0.16050 Eigenvalues --- 0.16350 0.16535 0.17047 0.18035 0.18739 Eigenvalues --- 0.20300 0.21951 0.24588 0.25249 0.28088 Eigenvalues --- 0.30918 0.32384 0.33112 0.33301 0.33581 Eigenvalues --- 0.33880 0.34004 0.34091 0.34130 0.34310 Eigenvalues --- 0.34523 0.34870 0.36099 0.37207 0.38931 Eigenvalues --- 0.43591 0.47857 0.52771 0.56970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.93656706D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66773 -0.40859 -0.48193 0.17729 0.04551 Iteration 1 RMS(Cart)= 0.00414819 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05541 -0.00001 0.00003 -0.00005 -0.00001 2.05540 R2 2.05607 0.00000 0.00004 -0.00001 0.00003 2.05610 R3 2.06080 0.00000 0.00005 -0.00003 0.00002 2.06082 R4 2.86335 -0.00001 0.00010 -0.00001 0.00009 2.86344 R5 2.06318 -0.00001 0.00008 -0.00003 0.00004 2.06323 R6 2.92170 0.00001 -0.00022 0.00004 -0.00018 2.92153 R7 2.68449 -0.00001 0.00000 -0.00005 -0.00005 2.68444 R8 2.06956 0.00000 0.00000 -0.00002 -0.00002 2.06955 R9 2.81010 -0.00001 0.00006 -0.00003 0.00003 2.81013 R10 2.70343 -0.00007 0.00049 -0.00009 0.00040 2.70383 R11 2.04897 0.00000 0.00007 -0.00002 0.00005 2.04901 R12 2.80477 -0.00003 0.00003 -0.00005 -0.00002 2.80475 R13 1.82780 0.00000 0.00006 -0.00003 0.00003 1.82783 R14 2.06538 0.00001 0.00004 0.00003 0.00007 2.06545 R15 2.05816 0.00000 0.00003 -0.00005 -0.00002 2.05814 R16 2.07526 0.00001 0.00007 -0.00004 0.00003 2.07528 R17 2.68246 0.00010 0.00007 0.00007 0.00014 2.68260 R18 1.81900 0.00003 0.00012 -0.00004 0.00008 1.81908 R19 2.69035 -0.00006 -0.00015 -0.00002 -0.00017 2.69018 A1 1.90759 0.00001 0.00002 0.00002 0.00004 1.90762 A2 1.89434 0.00000 0.00004 0.00001 0.00005 1.89439 A3 1.91914 0.00000 0.00007 -0.00002 0.00005 1.91919 A4 1.89593 0.00001 -0.00002 0.00000 -0.00002 1.89592 A5 1.92153 -0.00002 -0.00003 0.00000 -0.00003 1.92149 A6 1.92488 0.00000 -0.00007 -0.00001 -0.00009 1.92479 A7 1.93554 0.00000 0.00000 0.00003 0.00002 1.93556 A8 1.95371 0.00000 -0.00006 0.00010 0.00004 1.95375 A9 1.85186 0.00000 -0.00027 -0.00007 -0.00035 1.85151 A10 1.90839 0.00000 0.00009 -0.00003 0.00006 1.90846 A11 1.89419 0.00000 0.00008 -0.00001 0.00007 1.89426 A12 1.91868 0.00000 0.00016 -0.00002 0.00015 1.91883 A13 1.88321 0.00002 0.00035 -0.00004 0.00031 1.88352 A14 2.00570 -0.00004 0.00005 -0.00012 -0.00007 2.00563 A15 1.81060 0.00000 -0.00023 0.00010 -0.00013 1.81048 A16 1.91729 0.00000 0.00014 0.00000 0.00015 1.91744 A17 1.89411 0.00000 -0.00008 0.00002 -0.00005 1.89406 A18 1.94730 0.00001 -0.00025 0.00004 -0.00020 1.94710 A19 2.04215 0.00000 -0.00013 0.00002 -0.00011 2.04204 A20 2.12488 0.00000 0.00007 -0.00008 -0.00001 2.12488 A21 2.09608 0.00000 -0.00020 0.00011 -0.00009 2.09599 A22 1.94423 0.00000 0.00001 0.00001 0.00001 1.94424 A23 1.95856 -0.00001 -0.00003 0.00003 0.00000 1.95856 A24 1.93368 0.00002 0.00002 -0.00005 -0.00003 1.93366 A25 1.89490 0.00000 0.00002 -0.00003 -0.00001 1.89489 A26 1.85277 -0.00001 -0.00010 -0.00010 -0.00020 1.85256 A27 1.87524 0.00000 0.00008 0.00014 0.00022 1.87547 A28 1.91444 -0.00003 0.00009 -0.00010 -0.00001 1.91443 A29 1.78410 -0.00003 -0.00002 -0.00005 -0.00008 1.78402 A30 1.88654 0.00001 0.00005 0.00004 0.00010 1.88664 A31 1.77512 0.00001 0.00002 -0.00003 -0.00001 1.77511 D1 -1.15287 0.00000 -0.00029 0.00021 -0.00008 -1.15295 D2 0.98365 0.00000 -0.00022 0.00026 0.00004 0.98369 D3 3.07668 0.00000 -0.00023 0.00025 0.00002 3.07671 D4 0.94989 0.00000 -0.00025 0.00022 -0.00003 0.94986 D5 3.08641 0.00000 -0.00018 0.00027 0.00010 3.08651 D6 -1.10374 0.00000 -0.00018 0.00026 0.00008 -1.10366 D7 3.04185 0.00000 -0.00034 0.00021 -0.00012 3.04172 D8 -1.10483 0.00000 -0.00027 0.00027 0.00000 -1.10482 D9 0.98821 0.00000 -0.00027 0.00026 -0.00002 0.98820 D10 0.83647 0.00001 0.00139 0.00015 0.00154 0.83801 D11 2.98194 0.00000 0.00187 0.00004 0.00192 2.98385 D12 -1.17073 -0.00001 0.00143 0.00010 0.00153 -1.16920 D13 2.98838 0.00001 0.00140 0.00024 0.00164 2.99003 D14 -1.14933 0.00000 0.00189 0.00013 0.00202 -1.14731 D15 0.98118 0.00000 0.00145 0.00018 0.00164 0.98282 D16 -1.21701 0.00001 0.00166 0.00020 0.00186 -1.21515 D17 0.92846 0.00000 0.00214 0.00009 0.00223 0.93069 D18 3.05898 0.00000 0.00171 0.00014 0.00185 3.06083 D19 2.66807 -0.00001 0.00118 -0.00053 0.00065 2.66872 D20 0.58709 -0.00001 0.00129 -0.00052 0.00077 0.58786 D21 -1.49939 -0.00001 0.00104 -0.00047 0.00057 -1.49882 D22 1.23134 -0.00001 -0.00616 -0.00060 -0.00675 1.22458 D23 -2.12414 -0.00001 -0.00759 -0.00028 -0.00787 -2.13202 D24 -2.92474 -0.00002 -0.00555 -0.00074 -0.00629 -2.93103 D25 0.00296 -0.00001 -0.00699 -0.00042 -0.00741 -0.00445 D26 -0.82343 0.00000 -0.00571 -0.00068 -0.00639 -0.82982 D27 2.10428 0.00000 -0.00715 -0.00036 -0.00751 2.09677 D28 2.93957 0.00003 0.00132 0.00023 0.00155 2.94112 D29 0.94014 0.00001 0.00107 0.00022 0.00129 0.94142 D30 -1.17472 -0.00001 0.00109 0.00017 0.00127 -1.17345 D31 0.78996 0.00001 0.00107 0.00238 0.00345 0.79341 D32 2.91876 0.00001 0.00108 0.00237 0.00345 2.92221 D33 -1.26836 0.00001 0.00118 0.00254 0.00371 -1.26464 D34 -2.57200 0.00001 -0.00040 0.00269 0.00229 -2.56971 D35 -0.44320 0.00001 -0.00039 0.00269 0.00229 -0.44091 D36 1.65287 0.00001 -0.00029 0.00285 0.00256 1.65543 D37 1.45038 0.00001 0.00059 0.00135 0.00193 1.45232 D38 1.83518 -0.00001 -0.00028 -0.00005 -0.00033 1.83486 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.013972 0.001800 NO RMS Displacement 0.004150 0.001200 NO Predicted change in Energy=-2.612060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404702 -1.938207 0.508976 2 1 0 0.732907 -2.727028 0.178101 3 1 0 2.428279 -2.209009 0.258408 4 1 0 1.324097 -1.845954 1.592613 5 6 0 1.034195 -0.629360 -0.158619 6 1 0 1.207739 -0.678563 -1.235428 7 6 0 -0.439242 -0.242929 0.105555 8 1 0 -0.629010 -0.352127 1.178603 9 6 0 -0.817156 1.125307 -0.337662 10 1 0 -0.868639 1.299838 -1.406576 11 1 0 1.303188 1.955506 -0.386136 12 6 0 -1.369218 2.127729 0.607458 13 1 0 -0.797048 2.155598 1.538305 14 1 0 -1.386886 3.129760 0.181073 15 1 0 -2.399161 1.871588 0.889662 16 8 0 1.899153 0.352839 0.393719 17 8 0 2.084430 1.406264 -0.539639 18 1 0 -2.944376 -0.728333 -0.968384 19 8 0 -1.183782 -1.246016 -0.592069 20 8 0 -2.546840 -1.141188 -0.194985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087669 0.000000 3 H 1.088039 1.774565 0.000000 4 H 1.090540 1.768231 1.769501 0.000000 5 C 1.515269 2.145778 2.147714 2.151966 0.000000 6 H 2.160657 2.533720 2.462423 3.061724 1.091813 7 C 2.537094 2.747716 3.480160 2.808985 1.546006 8 H 2.664589 2.914786 3.693479 2.493502 2.152039 9 C 3.877960 4.184399 4.691036 4.139966 2.557033 10 H 4.395720 4.614304 5.094492 4.868185 2.983283 11 H 3.996565 4.750758 4.361703 4.285672 2.608765 12 C 4.923024 5.307724 5.774956 4.900472 3.736951 13 H 4.760931 5.294427 5.575901 4.529307 3.740186 14 H 5.795237 6.228602 6.562310 5.839486 4.484195 15 H 5.397113 5.609227 6.352474 5.308192 4.375107 16 O 2.346628 3.300334 2.619418 2.569577 1.420544 17 O 3.570310 4.407479 3.718240 3.962515 2.322054 18 H 4.749827 4.339541 5.706386 5.101729 4.061347 19 O 2.896839 2.541703 3.833752 3.379677 2.342555 20 O 4.092124 3.662078 5.108583 4.321614 3.617610 6 7 8 9 10 6 H 0.000000 7 C 2.168077 0.000000 8 H 3.050861 1.095157 0.000000 9 C 2.856594 1.487055 2.125387 0.000000 10 H 2.873100 2.202510 3.077265 1.084291 0.000000 11 H 2.769246 2.847971 3.392192 2.277595 2.487574 12 C 4.232281 2.595531 2.650245 1.484208 2.234349 13 H 4.443561 2.816688 2.538958 2.140363 3.067535 14 H 4.820982 3.504106 3.700402 2.147442 2.477462 15 H 4.901938 2.987856 2.856891 2.136819 2.818173 16 O 2.048405 2.430241 2.739458 2.917184 3.434900 17 O 2.366266 3.083024 3.661564 2.922146 3.079533 18 H 4.160991 2.768511 3.179937 2.891168 2.934992 19 O 2.540725 1.430804 2.059633 2.412946 2.691488 20 O 3.923443 2.310662 2.487454 2.854674 3.200456 11 12 13 14 15 11 H 0.000000 12 C 2.856334 0.000000 13 H 2.855609 1.092991 0.000000 14 H 2.989497 1.089120 1.771716 0.000000 15 H 3.916897 1.098193 1.751617 1.763461 0.000000 16 O 1.879332 3.725341 3.439407 4.307500 4.585636 17 O 0.967248 3.709990 3.630739 3.942067 4.728849 18 H 5.058043 3.622359 4.383100 4.316469 3.241787 19 O 4.059208 3.585443 4.032249 4.448191 3.659525 20 O 4.944569 3.566023 4.115199 4.441611 3.205477 16 17 18 19 20 16 O 0.000000 17 O 1.419573 0.000000 18 H 5.146264 5.479892 0.000000 19 O 3.610070 4.209341 1.873312 0.000000 20 O 4.727107 5.296882 0.962616 1.423584 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287619 -2.025653 0.512920 2 1 0 0.543765 -2.765958 0.227171 3 1 0 2.275916 -2.380299 0.227744 4 1 0 1.259626 -1.906317 1.596550 5 6 0 0.991669 -0.705137 -0.168760 6 1 0 1.115849 -0.788678 -1.250267 7 6 0 -0.435267 -0.199881 0.145411 8 1 0 -0.587984 -0.273035 1.227397 9 6 0 -0.724658 1.184778 -0.313178 10 1 0 -0.807050 1.341953 -1.382849 11 1 0 1.449539 1.845951 -0.465342 12 6 0 -1.157856 2.245415 0.630359 13 1 0 -0.546926 2.246682 1.536667 14 1 0 -1.115936 3.237281 0.182444 15 1 0 -2.191823 2.075936 0.959324 16 8 0 1.952095 0.217164 0.326101 17 8 0 2.179002 1.234559 -0.637543 18 1 0 -3.012976 -0.509208 -0.816041 19 8 0 -1.283408 -1.155223 -0.498934 20 8 0 -2.616570 -0.936681 -0.050038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8824892 1.2889049 0.8523390 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 503.1205702699 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 = 503.1088927486 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000177 0.000349 -0.002083 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833860577 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012915 -0.000009292 -0.000003315 2 1 0.000007755 0.000007302 0.000001878 3 1 -0.000004951 0.000018492 -0.000001076 4 1 -0.000004562 -0.000003915 -0.000012574 5 6 0.000041387 -0.000011040 -0.000035361 6 1 -0.000015504 0.000003033 0.000021337 7 6 -0.000088693 -0.000072898 -0.000024467 8 1 0.000014779 0.000007077 -0.000004732 9 6 -0.000003609 -0.000000678 0.000011086 10 1 0.000025748 0.000007991 0.000011503 11 1 0.000030587 -0.000032379 0.000001379 12 6 0.000011655 -0.000022119 -0.000031272 13 1 -0.000001478 0.000003318 -0.000000965 14 1 -0.000007519 -0.000011299 0.000000263 15 1 0.000010452 0.000004030 0.000010754 16 8 -0.000032793 -0.000020894 0.000061388 17 8 -0.000010946 0.000074299 -0.000057481 18 1 -0.000001697 -0.000007266 0.000014974 19 8 0.000024827 0.000059841 0.000070506 20 8 0.000017475 0.000006396 -0.000033823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088693 RMS 0.000028575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087943 RMS 0.000018264 Search for a local minimum. Step number 14 out of a maximum of 98 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.53D-07 DEPred=-2.61D-07 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.99D-02 DXMaxT set to 5.89D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00103 0.00420 0.00461 0.00541 Eigenvalues --- 0.00928 0.01006 0.01116 0.01925 0.04411 Eigenvalues --- 0.04806 0.05337 0.05728 0.05731 0.05805 Eigenvalues --- 0.07043 0.07267 0.08064 0.08389 0.15587 Eigenvalues --- 0.15645 0.15988 0.15998 0.16036 0.16052 Eigenvalues --- 0.16255 0.16465 0.17043 0.17663 0.18805 Eigenvalues --- 0.20308 0.21953 0.24401 0.25742 0.27260 Eigenvalues --- 0.30571 0.32273 0.33140 0.33332 0.33610 Eigenvalues --- 0.33873 0.34017 0.34092 0.34137 0.34303 Eigenvalues --- 0.34505 0.34846 0.36306 0.38246 0.38874 Eigenvalues --- 0.43580 0.45168 0.52632 0.64825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.09324840D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67963 -0.63884 -0.38749 0.36039 -0.01369 Iteration 1 RMS(Cart)= 0.00182539 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 -0.00001 -0.00002 0.00002 0.00000 2.05540 R2 2.05610 -0.00001 0.00002 0.00000 0.00001 2.05611 R3 2.06082 -0.00001 0.00000 0.00000 0.00001 2.06083 R4 2.86344 -0.00002 0.00003 -0.00001 0.00003 2.86347 R5 2.06323 -0.00002 0.00000 -0.00001 -0.00001 2.06321 R6 2.92153 -0.00001 -0.00007 0.00003 -0.00004 2.92149 R7 2.68444 0.00001 -0.00003 0.00004 0.00001 2.68445 R8 2.06955 -0.00001 -0.00001 0.00003 0.00001 2.06956 R9 2.81013 -0.00003 0.00000 0.00002 0.00002 2.81015 R10 2.70383 -0.00009 0.00011 -0.00018 -0.00007 2.70376 R11 2.04901 -0.00001 0.00003 -0.00002 0.00001 2.04902 R12 2.80475 -0.00004 -0.00006 0.00002 -0.00004 2.80471 R13 1.82783 -0.00004 0.00000 -0.00003 -0.00003 1.82780 R14 2.06545 0.00000 0.00003 0.00007 0.00010 2.06556 R15 2.05814 -0.00001 0.00000 -0.00004 -0.00004 2.05810 R16 2.07528 -0.00001 0.00003 -0.00002 0.00001 2.07529 R17 2.68260 0.00007 0.00017 0.00005 0.00022 2.68282 R18 1.81908 -0.00001 0.00006 0.00001 0.00007 1.81915 R19 2.69018 -0.00002 -0.00013 -0.00002 -0.00015 2.69003 A1 1.90762 0.00001 0.00005 0.00000 0.00005 1.90767 A2 1.89439 0.00000 0.00003 -0.00002 0.00001 1.89441 A3 1.91919 0.00000 0.00002 0.00002 0.00004 1.91923 A4 1.89592 0.00001 0.00000 0.00001 0.00001 1.89593 A5 1.92149 -0.00002 -0.00008 -0.00004 -0.00012 1.92138 A6 1.92479 0.00001 -0.00003 0.00003 0.00001 1.92480 A7 1.93556 -0.00001 0.00001 -0.00001 0.00000 1.93556 A8 1.95375 0.00001 0.00007 -0.00004 0.00002 1.95377 A9 1.85151 0.00002 -0.00017 0.00019 0.00002 1.85153 A10 1.90846 0.00000 0.00000 -0.00002 -0.00002 1.90843 A11 1.89426 0.00000 0.00007 0.00001 0.00007 1.89433 A12 1.91883 -0.00002 0.00002 -0.00010 -0.00008 1.91874 A13 1.88352 0.00001 0.00019 -0.00007 0.00012 1.88364 A14 2.00563 -0.00006 -0.00024 -0.00009 -0.00033 2.00530 A15 1.81048 0.00002 -0.00003 0.00001 -0.00002 1.81045 A16 1.91744 0.00001 0.00010 -0.00003 0.00006 1.91750 A17 1.89406 -0.00001 0.00004 0.00008 0.00012 1.89418 A18 1.94710 0.00002 -0.00005 0.00011 0.00006 1.94716 A19 2.04204 0.00000 -0.00006 0.00013 0.00006 2.04210 A20 2.12488 0.00000 0.00007 -0.00013 -0.00006 2.12482 A21 2.09599 0.00000 -0.00007 0.00023 0.00016 2.09614 A22 1.94424 0.00000 0.00001 0.00000 0.00002 1.94426 A23 1.95856 0.00000 -0.00002 0.00004 0.00002 1.95858 A24 1.93366 0.00001 0.00006 -0.00001 0.00004 1.93370 A25 1.89489 0.00000 0.00001 -0.00005 -0.00004 1.89485 A26 1.85256 -0.00001 -0.00011 -0.00014 -0.00025 1.85231 A27 1.87547 0.00000 0.00004 0.00016 0.00020 1.87567 A28 1.91443 -0.00001 -0.00012 0.00009 -0.00002 1.91441 A29 1.78402 -0.00002 -0.00020 0.00008 -0.00012 1.78391 A30 1.88664 0.00002 0.00017 -0.00003 0.00014 1.88678 A31 1.77511 0.00001 0.00009 0.00004 0.00013 1.77524 D1 -1.15295 0.00001 0.00040 0.00015 0.00055 -1.15240 D2 0.98369 0.00001 0.00046 0.00008 0.00053 0.98422 D3 3.07671 0.00000 0.00041 0.00004 0.00045 3.07716 D4 0.94986 0.00001 0.00042 0.00014 0.00056 0.95043 D5 3.08651 0.00001 0.00048 0.00007 0.00055 3.08705 D6 -1.10366 0.00000 0.00044 0.00003 0.00047 -1.10320 D7 3.04172 0.00001 0.00036 0.00014 0.00051 3.04223 D8 -1.10482 0.00001 0.00042 0.00007 0.00049 -1.10433 D9 0.98820 -0.00001 0.00037 0.00004 0.00041 0.98861 D10 0.83801 0.00001 0.00153 -0.00010 0.00143 0.83944 D11 2.98385 0.00000 0.00163 -0.00025 0.00138 2.98523 D12 -1.16920 0.00000 0.00141 -0.00016 0.00125 -1.16795 D13 2.99003 0.00001 0.00159 -0.00016 0.00142 2.99145 D14 -1.14731 0.00000 0.00169 -0.00032 0.00137 -1.14594 D15 0.98282 0.00000 0.00147 -0.00022 0.00124 0.98406 D16 -1.21515 0.00000 0.00168 -0.00023 0.00145 -1.21370 D17 0.93069 -0.00001 0.00179 -0.00039 0.00140 0.93209 D18 3.06083 -0.00001 0.00156 -0.00030 0.00127 3.06209 D19 2.66872 -0.00001 0.00007 -0.00041 -0.00034 2.66838 D20 0.58786 -0.00001 0.00012 -0.00050 -0.00039 0.58748 D21 -1.49882 0.00000 0.00006 -0.00041 -0.00035 -1.49917 D22 1.22458 0.00000 -0.00408 0.00111 -0.00297 1.22161 D23 -2.13202 0.00001 -0.00441 0.00229 -0.00212 -2.13414 D24 -2.93103 -0.00002 -0.00393 0.00093 -0.00300 -2.93403 D25 -0.00445 -0.00001 -0.00426 0.00211 -0.00215 -0.00659 D26 -0.82982 0.00000 -0.00384 0.00108 -0.00276 -0.83258 D27 2.09677 0.00001 -0.00417 0.00226 -0.00191 2.09485 D28 2.94112 0.00003 0.00142 -0.00016 0.00126 2.94238 D29 0.94142 0.00001 0.00120 -0.00012 0.00108 0.94250 D30 -1.17345 -0.00002 0.00108 -0.00020 0.00088 -1.17257 D31 0.79341 0.00000 0.00110 0.00281 0.00392 0.79732 D32 2.92221 0.00000 0.00111 0.00278 0.00389 2.92610 D33 -1.26464 0.00000 0.00120 0.00299 0.00419 -1.26046 D34 -2.56971 0.00001 0.00077 0.00401 0.00478 -2.56492 D35 -0.44091 0.00001 0.00078 0.00398 0.00475 -0.43615 D36 1.65543 0.00001 0.00086 0.00419 0.00505 1.66048 D37 1.45232 0.00000 0.00106 -0.00062 0.00043 1.45275 D38 1.83486 0.00000 -0.00024 -0.00071 -0.00095 1.83391 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008338 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-1.486064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404572 -1.938852 0.508073 2 1 0 0.732812 -2.727407 0.176487 3 1 0 2.428196 -2.209386 0.257379 4 1 0 1.323853 -1.847458 1.591778 5 6 0 1.034216 -0.629441 -0.158532 6 1 0 1.207395 -0.677975 -1.235422 7 6 0 -0.439007 -0.242754 0.106337 8 1 0 -0.628207 -0.351158 1.179574 9 6 0 -0.816665 1.125304 -0.337686 10 1 0 -0.865891 1.299901 -1.406698 11 1 0 1.304323 1.955637 -0.384564 12 6 0 -1.370337 2.127682 0.606505 13 1 0 -0.797083 2.158642 1.536650 14 1 0 -1.391298 3.128973 0.178582 15 1 0 -2.399123 1.869022 0.890634 16 8 0 1.899538 0.352184 0.394265 17 8 0 2.085184 1.406055 -0.538692 18 1 0 -2.944052 -0.727057 -0.967522 19 8 0 -1.184012 -1.246129 -0.590299 20 8 0 -2.547083 -1.140068 -0.193872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087671 0.000000 3 H 1.088046 1.774603 0.000000 4 H 1.090544 1.768244 1.769516 0.000000 5 C 1.515283 2.145819 2.147647 2.151985 0.000000 6 H 2.160663 2.533552 2.462525 3.061750 1.091806 7 C 2.537109 2.748014 3.480130 2.808787 1.545984 8 H 2.665309 2.916353 3.693921 2.493865 2.152119 9 C 3.877919 4.184332 4.690776 4.140285 2.556753 10 H 4.394414 4.613191 5.092667 4.867413 2.981726 11 H 3.996736 4.751031 4.361490 4.286005 2.608961 12 C 4.924074 5.308488 5.775890 4.902159 3.737497 13 H 4.763897 5.297556 5.578408 4.533238 3.741752 14 H 5.797267 6.229689 6.564512 5.842434 4.485804 15 H 5.395771 5.607689 6.351175 5.307012 4.373886 16 O 2.346656 3.300388 2.619133 2.569801 1.420548 17 O 3.570344 4.407482 3.717903 3.962812 2.322133 18 H 4.749353 4.339296 5.706026 5.101012 4.060863 19 O 2.896041 2.540937 3.833337 3.378231 2.342490 20 O 4.092231 3.662585 5.108862 4.321238 3.617691 6 7 8 9 10 6 H 0.000000 7 C 2.168035 0.000000 8 H 3.050975 1.095164 0.000000 9 C 2.855620 1.487066 2.125449 0.000000 10 H 2.870513 2.202565 3.077546 1.084295 0.000000 11 H 2.769344 2.848352 3.391534 2.278210 2.486882 12 C 4.231915 2.595479 2.650248 1.484186 2.234429 13 H 4.443953 2.817929 2.540693 2.140399 3.066834 14 H 4.821355 3.504372 3.700757 2.147422 2.476826 15 H 4.900437 2.986097 2.854615 2.136834 2.820006 16 O 2.048456 2.430154 2.738776 2.917401 3.433545 17 O 2.366248 3.083209 3.660974 2.922320 3.077914 18 H 4.160372 2.768207 3.180324 2.890279 2.936015 19 O 2.541222 1.430767 2.059695 2.412976 2.692578 20 O 3.923578 2.310688 2.488136 2.854284 3.201687 11 12 13 14 15 11 H 0.000000 12 C 2.857556 0.000000 13 H 2.854503 1.093046 0.000000 14 H 2.993364 1.089101 1.771717 0.000000 15 H 3.917799 1.098196 1.751499 1.763578 0.000000 16 O 1.879339 3.726865 3.440945 4.311227 4.585375 17 O 0.967233 3.711179 3.630551 3.945739 4.729305 18 H 5.058199 3.619900 4.382649 4.312025 3.238721 19 O 4.060227 3.584641 4.033124 4.446983 3.657023 20 O 4.945006 3.564200 4.115665 4.438386 3.201978 16 17 18 19 20 16 O 0.000000 17 O 1.419689 0.000000 18 H 5.145832 5.479716 0.000000 19 O 3.610021 4.210034 1.873359 0.000000 20 O 4.727067 5.297126 0.962651 1.423505 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289330 -2.025048 0.511608 2 1 0 0.546320 -2.765817 0.224860 3 1 0 2.278111 -2.378371 0.226441 4 1 0 1.260817 -1.906773 1.595344 5 6 0 0.992402 -0.704150 -0.168938 6 1 0 1.116574 -0.786685 -1.250515 7 6 0 -0.434854 -0.200157 0.145706 8 1 0 -0.587083 -0.272901 1.227796 9 6 0 -0.725361 1.184070 -0.313517 10 1 0 -0.805445 1.341233 -1.383368 11 1 0 1.448908 1.847611 -0.463556 12 6 0 -1.161485 2.244164 0.629248 13 1 0 -0.549457 2.248886 1.534869 14 1 0 -1.123891 3.235634 0.180123 15 1 0 -2.194305 2.071006 0.959906 16 8 0 1.952119 0.218459 0.326735 17 8 0 2.178600 1.236674 -0.636313 18 1 0 -3.011871 -0.510868 -0.816278 19 8 0 -1.282327 -1.156489 -0.497965 20 8 0 -2.615752 -0.938173 -0.049991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8828555 1.2888677 0.8521926 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 503.1204349629 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 = 503.1087564617 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000081 -0.000453 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833860883 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000584 -0.000000892 -0.000006885 2 1 0.000012317 0.000010893 0.000004478 3 1 -0.000008605 0.000012333 0.000002618 4 1 -0.000004542 -0.000006313 -0.000015219 5 6 0.000015280 -0.000029910 -0.000006662 6 1 -0.000006451 0.000003938 0.000020265 7 6 -0.000048316 -0.000026305 -0.000024605 8 1 0.000011713 0.000000413 -0.000011632 9 6 -0.000006800 -0.000010774 0.000006149 10 1 0.000012842 0.000002814 0.000016296 11 1 0.000032748 -0.000023624 -0.000003329 12 6 0.000003035 -0.000011205 -0.000011866 13 1 -0.000004140 0.000001115 -0.000008057 14 1 -0.000003075 -0.000012515 0.000003058 15 1 0.000018645 0.000003086 -0.000000616 16 8 -0.000013389 0.000019367 0.000011581 17 8 -0.000024919 0.000028420 -0.000008650 18 1 0.000018428 -0.000021542 0.000035657 19 8 0.000027116 0.000039675 0.000028609 20 8 -0.000031303 0.000021027 -0.000031190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048316 RMS 0.000017968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051224 RMS 0.000013602 Search for a local minimum. Step number 15 out of a maximum of 98 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.06D-07 DEPred=-1.49D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.35D-02 DXMaxT set to 5.89D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00081 0.00346 0.00467 0.00573 Eigenvalues --- 0.00886 0.01022 0.01157 0.01796 0.04399 Eigenvalues --- 0.04804 0.05355 0.05730 0.05733 0.05902 Eigenvalues --- 0.07043 0.07266 0.08087 0.08398 0.15583 Eigenvalues --- 0.15652 0.15949 0.16011 0.16041 0.16063 Eigenvalues --- 0.16224 0.16640 0.17083 0.17712 0.18888 Eigenvalues --- 0.20228 0.21961 0.24088 0.25539 0.28296 Eigenvalues --- 0.30215 0.32032 0.33184 0.33344 0.33566 Eigenvalues --- 0.33873 0.34007 0.34096 0.34151 0.34311 Eigenvalues --- 0.34509 0.34854 0.36617 0.38618 0.40395 Eigenvalues --- 0.42390 0.44427 0.52601 0.67731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.66599268D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03474 -1.31809 -0.00521 0.46028 -0.17172 Iteration 1 RMS(Cart)= 0.00192194 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 -0.00002 0.00000 -0.00003 -0.00003 2.05537 R2 2.05611 -0.00001 0.00000 -0.00001 -0.00001 2.05609 R3 2.06083 -0.00002 0.00000 -0.00002 -0.00003 2.06080 R4 2.86347 -0.00002 -0.00001 -0.00004 -0.00005 2.86342 R5 2.06321 -0.00002 -0.00003 -0.00002 -0.00005 2.06316 R6 2.92149 0.00000 0.00005 0.00002 0.00006 2.92155 R7 2.68445 0.00001 0.00002 0.00003 0.00005 2.68449 R8 2.06956 -0.00001 0.00002 -0.00003 -0.00001 2.06955 R9 2.81015 -0.00003 0.00001 -0.00007 -0.00005 2.81010 R10 2.70376 -0.00005 -0.00026 0.00001 -0.00025 2.70351 R11 2.04902 -0.00002 -0.00002 -0.00003 -0.00005 2.04897 R12 2.80471 -0.00003 -0.00003 -0.00004 -0.00006 2.80464 R13 1.82780 -0.00004 -0.00004 -0.00002 -0.00006 1.82774 R14 2.06556 -0.00001 0.00008 0.00001 0.00009 2.06564 R15 2.05810 -0.00001 -0.00003 -0.00003 -0.00007 2.05804 R16 2.07529 -0.00002 -0.00001 -0.00005 -0.00006 2.07523 R17 2.68282 0.00001 0.00017 -0.00008 0.00009 2.68292 R18 1.81915 -0.00004 0.00002 -0.00006 -0.00003 1.81911 R19 2.69003 0.00001 -0.00010 0.00009 -0.00001 2.69003 A1 1.90767 0.00000 0.00003 0.00000 0.00004 1.90771 A2 1.89441 0.00000 -0.00001 -0.00001 -0.00003 1.89438 A3 1.91923 0.00000 0.00002 -0.00003 -0.00001 1.91922 A4 1.89593 0.00000 0.00002 0.00000 0.00002 1.89595 A5 1.92138 -0.00001 -0.00010 0.00002 -0.00008 1.92129 A6 1.92480 0.00001 0.00005 0.00002 0.00007 1.92486 A7 1.93556 -0.00001 -0.00001 -0.00002 -0.00002 1.93554 A8 1.95377 0.00002 0.00001 0.00011 0.00012 1.95389 A9 1.85153 0.00001 0.00016 -0.00006 0.00011 1.85163 A10 1.90843 0.00000 -0.00004 0.00004 0.00000 1.90843 A11 1.89433 0.00000 0.00003 -0.00006 -0.00003 1.89431 A12 1.91874 -0.00002 -0.00016 -0.00002 -0.00018 1.91856 A13 1.88364 0.00000 -0.00003 -0.00006 -0.00008 1.88356 A14 2.00530 -0.00004 -0.00030 0.00000 -0.00030 2.00500 A15 1.81045 0.00003 0.00003 0.00018 0.00021 1.81067 A16 1.91750 0.00001 0.00000 -0.00002 -0.00003 1.91747 A17 1.89418 -0.00001 0.00016 -0.00005 0.00011 1.89429 A18 1.94716 0.00000 0.00016 -0.00004 0.00011 1.94727 A19 2.04210 0.00000 0.00011 0.00006 0.00017 2.04227 A20 2.12482 0.00000 -0.00007 -0.00005 -0.00012 2.12470 A21 2.09614 0.00000 0.00021 0.00007 0.00028 2.09642 A22 1.94426 0.00000 0.00001 0.00000 0.00001 1.94427 A23 1.95858 0.00000 0.00003 -0.00001 0.00002 1.95861 A24 1.93370 0.00000 0.00005 -0.00003 0.00002 1.93371 A25 1.89485 0.00000 -0.00004 -0.00001 -0.00006 1.89479 A26 1.85231 0.00000 -0.00018 -0.00003 -0.00021 1.85211 A27 1.87567 0.00000 0.00012 0.00009 0.00021 1.87587 A28 1.91441 0.00000 0.00002 -0.00007 -0.00005 1.91436 A29 1.78391 -0.00001 -0.00002 -0.00008 -0.00009 1.78382 A30 1.88678 0.00000 0.00005 -0.00001 0.00004 1.88682 A31 1.77524 0.00000 0.00007 -0.00005 0.00002 1.77526 D1 -1.15240 0.00000 0.00064 0.00024 0.00088 -1.15152 D2 0.98422 0.00001 0.00059 0.00036 0.00095 0.98518 D3 3.07716 0.00000 0.00051 0.00036 0.00087 3.07803 D4 0.95043 0.00000 0.00063 0.00024 0.00086 0.95129 D5 3.08705 0.00001 0.00058 0.00035 0.00094 3.08799 D6 -1.10320 0.00000 0.00050 0.00035 0.00085 -1.10235 D7 3.04223 0.00000 0.00061 0.00027 0.00088 3.04311 D8 -1.10433 0.00001 0.00057 0.00038 0.00095 -1.10338 D9 0.98861 0.00000 0.00049 0.00038 0.00087 0.98947 D10 0.83944 0.00001 0.00064 -0.00002 0.00062 0.84005 D11 2.98523 0.00000 0.00041 -0.00009 0.00031 2.98555 D12 -1.16795 0.00000 0.00045 -0.00002 0.00043 -1.16752 D13 2.99145 0.00001 0.00061 0.00006 0.00067 2.99212 D14 -1.14594 0.00000 0.00038 -0.00001 0.00037 -1.14557 D15 0.98406 0.00000 0.00043 0.00006 0.00049 0.98455 D16 -1.21370 0.00000 0.00053 0.00000 0.00053 -1.21318 D17 0.93209 -0.00001 0.00030 -0.00008 0.00023 0.93232 D18 3.06209 -0.00001 0.00035 0.00000 0.00035 3.06244 D19 2.66838 -0.00001 -0.00081 -0.00020 -0.00101 2.66737 D20 0.58748 -0.00001 -0.00091 -0.00011 -0.00102 0.58645 D21 -1.49917 0.00000 -0.00079 -0.00011 -0.00090 -1.50008 D22 1.22161 0.00001 -0.00007 0.00005 -0.00001 1.22159 D23 -2.13414 0.00001 0.00128 0.00049 0.00177 -2.13237 D24 -2.93403 -0.00001 -0.00032 -0.00004 -0.00036 -2.93439 D25 -0.00659 0.00000 0.00103 0.00040 0.00143 -0.00517 D26 -0.83258 -0.00001 -0.00002 -0.00015 -0.00017 -0.83275 D27 2.09485 0.00000 0.00133 0.00029 0.00161 2.09647 D28 2.94238 0.00001 0.00060 -0.00023 0.00037 2.94274 D29 0.94250 0.00000 0.00054 -0.00023 0.00031 0.94281 D30 -1.17257 -0.00001 0.00035 -0.00014 0.00021 -1.17236 D31 0.79732 0.00000 0.00270 0.00110 0.00380 0.80112 D32 2.92610 0.00000 0.00268 0.00107 0.00375 2.92984 D33 -1.26046 0.00000 0.00288 0.00116 0.00404 -1.25642 D34 -2.56492 0.00001 0.00408 0.00154 0.00562 -2.55930 D35 -0.43615 0.00001 0.00405 0.00152 0.00557 -0.43058 D36 1.66048 0.00001 0.00426 0.00160 0.00586 1.66634 D37 1.45275 0.00000 0.00014 0.00061 0.00076 1.45351 D38 1.83391 0.00000 -0.00108 0.00029 -0.00079 1.83312 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008385 0.001800 NO RMS Displacement 0.001922 0.001200 NO Predicted change in Energy=-8.349534D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404379 -1.938826 0.508064 2 1 0 0.733658 -2.727698 0.175187 3 1 0 2.428518 -2.208316 0.258377 4 1 0 1.322306 -1.848226 1.591720 5 6 0 1.033777 -0.629333 -0.158181 6 1 0 1.207456 -0.677398 -1.234983 7 6 0 -0.439704 -0.243151 0.106177 8 1 0 -0.629080 -0.351387 1.179396 9 6 0 -0.817251 1.124838 -0.338064 10 1 0 -0.866024 1.299569 -1.407048 11 1 0 1.304196 1.956019 -0.384176 12 6 0 -1.369349 2.127783 0.606392 13 1 0 -0.792646 2.161558 1.534360 14 1 0 -1.393878 3.128246 0.176818 15 1 0 -2.396425 1.867480 0.895047 16 8 0 1.898383 0.352564 0.395320 17 8 0 2.084939 1.406188 -0.537808 18 1 0 -2.944050 -0.727056 -0.968393 19 8 0 -1.184304 -1.246623 -0.590477 20 8 0 -2.547571 -1.140516 -0.194753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087655 0.000000 3 H 1.088039 1.774606 0.000000 4 H 1.090530 1.768203 1.769512 0.000000 5 C 1.515255 2.145772 2.147558 2.152000 0.000000 6 H 2.160599 2.533139 2.462686 3.061744 1.091777 7 C 2.537217 2.748548 3.480192 2.808521 1.546017 8 H 2.665634 2.917591 3.693963 2.493682 2.152083 9 C 3.877835 4.184587 4.690486 4.140155 2.556517 10 H 4.394267 4.613169 5.092435 4.867239 2.981540 11 H 3.996992 4.751379 4.361039 4.286815 2.609262 12 C 4.923468 5.308885 5.774656 4.901482 3.736479 13 H 4.763754 5.299224 5.576722 4.533728 3.740266 14 H 5.797860 6.230448 6.564773 5.843362 4.486105 15 H 5.392944 5.606361 6.348034 5.302905 4.371460 16 O 2.346746 3.300463 2.618759 2.570353 1.420573 17 O 3.570172 4.407191 3.717067 3.963295 2.322155 18 H 4.749437 4.340032 5.706451 5.100294 4.060678 19 O 2.896070 2.541339 3.833783 3.377427 2.342608 20 O 4.092574 3.663668 5.109499 4.320682 3.617831 6 7 8 9 10 6 H 0.000000 7 C 2.168045 0.000000 8 H 3.050963 1.095161 0.000000 9 C 2.855163 1.487038 2.125401 0.000000 10 H 2.870075 2.202630 3.077578 1.084268 0.000000 11 H 2.769137 2.849207 3.392114 2.278931 2.487379 12 C 4.230795 2.595338 2.650022 1.484152 2.234550 13 H 4.441772 2.819025 2.543157 2.140412 3.065989 14 H 4.821105 3.504533 3.701071 2.147381 2.476150 15 H 4.899122 2.984265 2.850919 2.136791 2.822108 16 O 2.048436 2.430048 2.738319 2.917006 3.433263 17 O 2.365874 3.083644 3.661114 2.922629 3.078170 18 H 4.160354 2.767781 3.180127 2.889654 2.935612 19 O 2.541638 1.430633 2.059653 2.412937 2.692801 20 O 3.923874 2.310612 2.488296 2.854185 3.201761 11 12 13 14 15 11 H 0.000000 12 C 2.856321 0.000000 13 H 2.849521 1.093092 0.000000 14 H 2.994734 1.089065 1.771690 0.000000 15 H 3.916485 1.098165 1.751374 1.763657 0.000000 16 O 1.879293 3.724785 3.436788 4.311744 4.581493 17 O 0.967201 3.709717 3.625598 3.946941 4.727419 18 H 5.058438 3.620737 4.385933 4.310208 3.240975 19 O 4.061048 3.585157 4.035347 4.446587 3.657001 20 O 4.945758 3.565364 4.119865 4.437500 3.202897 16 17 18 19 20 16 O 0.000000 17 O 1.419738 0.000000 18 H 5.145333 5.479677 0.000000 19 O 3.610008 4.210479 1.873359 0.000000 20 O 4.726942 5.297503 0.962634 1.423500 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287340 -2.026323 0.511303 2 1 0 0.544341 -2.766718 0.223624 3 1 0 2.276246 -2.379775 0.226759 4 1 0 1.257971 -1.908555 1.595057 5 6 0 0.991406 -0.705077 -0.168940 6 1 0 1.115599 -0.787470 -1.250497 7 6 0 -0.435477 -0.199931 0.145704 8 1 0 -0.587529 -0.272176 1.227849 9 6 0 -0.724513 1.184476 -0.313815 10 1 0 -0.804377 1.341682 -1.383649 11 1 0 1.450995 1.846379 -0.464067 12 6 0 -1.157454 2.245636 0.629164 13 1 0 -0.541505 2.252289 1.532167 14 1 0 -1.122609 3.236424 0.178402 15 1 0 -2.188573 2.072001 0.964739 16 8 0 1.951689 0.216861 0.326958 17 8 0 2.179817 1.234369 -0.636520 18 1 0 -3.012521 -0.507550 -0.815976 19 8 0 -1.283881 -1.155528 -0.497536 20 8 0 -2.617106 -0.935605 -0.049765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8828939 1.2889665 0.8522338 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 503.1288200409 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 = 503.1171395279 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000087 0.000547 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833860961 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001175 0.000002837 -0.000004993 2 1 0.000005011 0.000001047 0.000002646 3 1 -0.000004768 0.000005319 0.000001021 4 1 -0.000002282 -0.000004877 -0.000006150 5 6 -0.000008221 -0.000027663 0.000005626 6 1 -0.000001052 0.000001834 0.000007547 7 6 0.000001306 0.000009398 -0.000007236 8 1 0.000005283 -0.000003454 -0.000004556 9 6 -0.000003721 -0.000008906 -0.000000979 10 1 0.000002927 0.000000313 0.000007718 11 1 0.000021084 -0.000008977 -0.000010223 12 6 -0.000000424 -0.000000029 0.000000902 13 1 -0.000002864 0.000000185 -0.000004561 14 1 -0.000001111 -0.000004066 0.000002485 15 1 0.000008125 0.000001165 -0.000002567 16 8 0.000002667 0.000026735 -0.000012793 17 8 -0.000025483 0.000007131 0.000018747 18 1 0.000010288 -0.000012617 0.000020139 19 8 0.000016167 0.000001549 -0.000001816 20 8 -0.000021757 0.000013076 -0.000010956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027663 RMS 0.000009895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024774 RMS 0.000006908 Search for a local minimum. Step number 16 out of a maximum of 98 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.74D-08 DEPred=-8.35D-08 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.28D-02 DXMaxT set to 5.89D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00083 0.00285 0.00469 0.00568 Eigenvalues --- 0.00840 0.01057 0.01148 0.01770 0.04413 Eigenvalues --- 0.04778 0.05345 0.05731 0.05734 0.05974 Eigenvalues --- 0.07042 0.07268 0.08068 0.08406 0.15585 Eigenvalues --- 0.15664 0.15923 0.16012 0.16033 0.16048 Eigenvalues --- 0.16252 0.16624 0.17168 0.18125 0.18968 Eigenvalues --- 0.20224 0.21968 0.23831 0.25055 0.29125 Eigenvalues --- 0.30476 0.31950 0.33218 0.33347 0.33503 Eigenvalues --- 0.33880 0.34012 0.34096 0.34152 0.34319 Eigenvalues --- 0.34518 0.34863 0.36794 0.37740 0.39373 Eigenvalues --- 0.42872 0.44753 0.52660 0.59167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.22060327D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28308 -0.22032 -0.27420 0.23249 -0.02105 Iteration 1 RMS(Cart)= 0.00082875 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 0.00000 -0.00001 0.00000 -0.00001 2.05536 R2 2.05609 -0.00001 -0.00001 -0.00001 -0.00002 2.05608 R3 2.06080 -0.00001 -0.00001 -0.00001 -0.00002 2.06079 R4 2.86342 -0.00001 -0.00003 -0.00001 -0.00004 2.86338 R5 2.06316 -0.00001 -0.00002 0.00000 -0.00003 2.06313 R6 2.92155 -0.00002 0.00005 -0.00007 -0.00002 2.92153 R7 2.68449 0.00001 0.00002 0.00003 0.00005 2.68455 R8 2.06955 -0.00001 0.00000 -0.00001 -0.00001 2.06955 R9 2.81010 -0.00001 -0.00002 -0.00001 -0.00003 2.81007 R10 2.70351 -0.00001 -0.00015 0.00004 -0.00011 2.70340 R11 2.04897 -0.00001 -0.00002 -0.00001 -0.00003 2.04894 R12 2.80464 -0.00001 -0.00001 0.00000 -0.00001 2.80463 R13 1.82774 -0.00002 -0.00002 -0.00002 -0.00005 1.82770 R14 2.06564 -0.00001 0.00002 -0.00001 0.00001 2.06566 R15 2.05804 0.00000 -0.00002 0.00000 -0.00002 2.05802 R16 2.07523 -0.00001 -0.00002 -0.00001 -0.00003 2.07520 R17 2.68292 -0.00001 0.00001 -0.00002 -0.00001 2.68291 R18 1.81911 -0.00002 -0.00002 -0.00002 -0.00004 1.81908 R19 2.69003 0.00001 0.00002 0.00001 0.00003 2.69006 A1 1.90771 0.00000 0.00001 0.00000 0.00000 1.90771 A2 1.89438 0.00000 -0.00002 -0.00002 -0.00004 1.89434 A3 1.91922 0.00000 -0.00001 0.00001 0.00000 1.91922 A4 1.89595 0.00000 0.00001 0.00001 0.00001 1.89596 A5 1.92129 0.00000 -0.00002 -0.00002 -0.00004 1.92125 A6 1.92486 0.00001 0.00004 0.00003 0.00006 1.92493 A7 1.93554 -0.00001 -0.00001 -0.00001 -0.00002 1.93552 A8 1.95389 0.00001 0.00003 0.00001 0.00004 1.95393 A9 1.85163 0.00001 0.00010 0.00003 0.00012 1.85176 A10 1.90843 0.00000 -0.00001 0.00003 0.00002 1.90845 A11 1.89431 0.00000 -0.00002 -0.00001 -0.00003 1.89428 A12 1.91856 -0.00002 -0.00008 -0.00005 -0.00013 1.91843 A13 1.88356 0.00000 -0.00008 -0.00002 -0.00009 1.88347 A14 2.00500 -0.00001 -0.00008 0.00001 -0.00007 2.00493 A15 1.81067 0.00001 0.00008 -0.00001 0.00007 1.81074 A16 1.91747 0.00001 -0.00003 0.00004 0.00000 1.91747 A17 1.89429 0.00000 0.00004 -0.00003 0.00002 1.89430 A18 1.94727 0.00000 0.00007 0.00000 0.00008 1.94735 A19 2.04227 0.00000 0.00007 0.00000 0.00007 2.04235 A20 2.12470 0.00000 -0.00004 0.00003 -0.00001 2.12468 A21 2.09642 0.00000 0.00011 -0.00002 0.00009 2.09651 A22 1.94427 0.00000 0.00000 0.00000 0.00001 1.94427 A23 1.95861 0.00000 0.00001 0.00000 0.00001 1.95862 A24 1.93371 0.00000 0.00001 0.00000 0.00001 1.93373 A25 1.89479 0.00000 -0.00002 0.00000 -0.00002 1.89477 A26 1.85211 0.00000 -0.00003 0.00000 -0.00004 1.85207 A27 1.87587 0.00000 0.00003 -0.00001 0.00003 1.87590 A28 1.91436 0.00001 -0.00001 0.00003 0.00002 1.91438 A29 1.78382 0.00001 -0.00002 0.00009 0.00008 1.78389 A30 1.88682 -0.00001 0.00000 -0.00005 -0.00005 1.88678 A31 1.77526 0.00000 0.00002 -0.00002 0.00000 1.77526 D1 -1.15152 0.00000 0.00028 0.00024 0.00052 -1.15100 D2 0.98518 0.00001 0.00027 0.00029 0.00056 0.98574 D3 3.07803 0.00000 0.00025 0.00025 0.00050 3.07853 D4 0.95129 0.00000 0.00026 0.00023 0.00050 0.95179 D5 3.08799 0.00001 0.00026 0.00028 0.00053 3.08852 D6 -1.10235 0.00000 0.00023 0.00024 0.00047 -1.10188 D7 3.04311 0.00000 0.00028 0.00024 0.00053 3.04364 D8 -1.10338 0.00001 0.00028 0.00029 0.00056 -1.10282 D9 0.98947 0.00000 0.00025 0.00025 0.00050 0.98997 D10 0.84005 0.00000 -0.00005 0.00020 0.00015 0.84020 D11 2.98555 0.00000 -0.00021 0.00024 0.00003 2.98558 D12 -1.16752 0.00001 -0.00011 0.00024 0.00013 -1.16738 D13 2.99212 0.00000 -0.00006 0.00022 0.00017 2.99229 D14 -1.14557 0.00000 -0.00021 0.00026 0.00005 -1.14553 D15 0.98455 0.00000 -0.00011 0.00027 0.00015 0.98470 D16 -1.21318 -0.00001 -0.00014 0.00019 0.00006 -1.21312 D17 0.93232 -0.00001 -0.00029 0.00023 -0.00006 0.93226 D18 3.06244 0.00000 -0.00019 0.00023 0.00004 3.06248 D19 2.66737 0.00000 -0.00041 0.00000 -0.00041 2.66696 D20 0.58645 0.00000 -0.00044 0.00000 -0.00044 0.58601 D21 -1.50008 0.00000 -0.00036 0.00000 -0.00037 -1.50044 D22 1.22159 0.00000 0.00113 -0.00057 0.00056 1.22216 D23 -2.13237 0.00001 0.00190 -0.00053 0.00137 -2.13100 D24 -2.93439 0.00000 0.00095 -0.00056 0.00039 -2.93399 D25 -0.00517 0.00000 0.00172 -0.00052 0.00120 -0.00397 D26 -0.83275 0.00000 0.00103 -0.00057 0.00047 -0.83228 D27 2.09647 0.00000 0.00180 -0.00053 0.00127 2.09774 D28 2.94274 0.00000 -0.00014 -0.00006 -0.00020 2.94254 D29 0.94281 0.00000 -0.00011 -0.00002 -0.00014 0.94268 D30 -1.17236 -0.00001 -0.00015 -0.00005 -0.00020 -1.17257 D31 0.80112 0.00000 0.00067 -0.00014 0.00053 0.80165 D32 2.92984 0.00000 0.00066 -0.00014 0.00052 2.93036 D33 -1.25642 0.00000 0.00071 -0.00014 0.00057 -1.25585 D34 -2.55930 0.00000 0.00146 -0.00010 0.00136 -2.55795 D35 -0.43058 0.00000 0.00144 -0.00010 0.00134 -0.42923 D36 1.66634 0.00000 0.00149 -0.00010 0.00139 1.66774 D37 1.45351 0.00000 -0.00018 0.00002 -0.00016 1.45335 D38 1.83312 0.00000 -0.00020 0.00021 0.00001 1.83313 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003786 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.603581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404263 -1.938714 0.508136 2 1 0 0.734163 -2.727801 0.174531 3 1 0 2.428703 -2.207626 0.259101 4 1 0 1.321346 -1.848528 1.591754 5 6 0 1.033559 -0.629224 -0.158010 6 1 0 1.207580 -0.677098 -1.234751 7 6 0 -0.440061 -0.243360 0.105969 8 1 0 -0.629590 -0.351659 1.179151 9 6 0 -0.817643 1.124603 -0.338266 10 1 0 -0.866654 1.299348 -1.407221 11 1 0 1.303652 1.956125 -0.384419 12 6 0 -1.368560 2.127932 0.606461 13 1 0 -0.790642 2.162161 1.533662 14 1 0 -1.393707 3.128200 0.176492 15 1 0 -2.395213 1.867691 0.896611 16 8 0 1.897681 0.352942 0.395841 17 8 0 2.084613 1.406447 -0.537339 18 1 0 -2.944178 -0.727693 -0.968754 19 8 0 -1.184328 -1.246901 -0.590826 20 8 0 -2.547653 -1.141131 -0.195150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087651 0.000000 3 H 1.088030 1.774598 0.000000 4 H 1.090521 1.768169 1.769507 0.000000 5 C 1.515234 2.145751 2.147501 2.152021 0.000000 6 H 2.160558 2.532900 2.462772 3.061751 1.091763 7 C 2.537222 2.748809 3.480172 2.808322 1.546005 8 H 2.665626 2.918070 3.693814 2.493393 2.152001 9 C 3.877779 4.184744 4.690348 4.140019 2.556433 10 H 4.394394 4.613295 5.092629 4.867270 2.981732 11 H 3.997068 4.751411 4.360812 4.287302 2.609261 12 C 4.922989 5.309063 5.773814 4.900880 3.735839 13 H 4.763034 5.299434 5.575279 4.533155 3.739157 14 H 5.797606 6.230616 6.564196 5.843141 4.485726 15 H 5.392184 5.606509 6.347030 5.301539 4.370731 16 O 2.346861 3.300565 2.618624 2.570766 1.420601 17 O 3.570154 4.407095 3.716752 3.963645 2.322189 18 H 4.749390 4.340245 5.706634 5.099721 4.060713 19 O 2.896053 2.541544 3.833974 3.376982 2.342622 20 O 4.092480 3.663947 5.109587 4.320022 3.617804 6 7 8 9 10 6 H 0.000000 7 C 2.168036 0.000000 8 H 3.050906 1.095158 0.000000 9 C 2.855055 1.487022 2.125387 0.000000 10 H 2.870284 2.202652 3.077556 1.084252 0.000000 11 H 2.768783 2.849342 3.392352 2.278914 2.487510 12 C 4.230219 2.595308 2.649985 1.484145 2.234586 13 H 4.440540 2.819175 2.543798 2.140414 3.065782 14 H 4.820642 3.504543 3.701164 2.147376 2.476011 15 H 4.898854 2.984002 2.850047 2.136780 2.822614 16 O 2.048427 2.429947 2.738090 2.916738 3.433405 17 O 2.365741 3.083778 3.661172 2.922697 3.078659 18 H 4.160578 2.767708 3.179971 2.889752 2.935516 19 O 2.541759 1.430578 2.059615 2.412940 2.692732 20 O 3.924013 2.310543 2.488159 2.854290 3.201689 11 12 13 14 15 11 H 0.000000 12 C 2.855184 0.000000 13 H 2.847377 1.093098 0.000000 14 H 2.994014 1.089055 1.771674 0.000000 15 H 3.915413 1.098148 1.751341 1.763652 0.000000 16 O 1.879328 3.723343 3.434384 4.310847 4.579757 17 O 0.967177 3.708534 3.623154 3.946225 4.726288 18 H 5.058496 3.621942 4.387603 4.310853 3.242987 19 O 4.061038 3.585657 4.036106 4.446811 3.657786 20 O 4.945844 3.566456 4.121604 4.438118 3.204401 16 17 18 19 20 16 O 0.000000 17 O 1.419733 0.000000 18 H 5.145239 5.479910 0.000000 19 O 3.609957 4.210593 1.873360 0.000000 20 O 4.726788 5.297654 0.962614 1.423518 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285609 -2.027319 0.511267 2 1 0 0.542435 -2.767335 0.223080 3 1 0 2.274497 -2.381148 0.227163 4 1 0 1.255716 -1.909763 1.595021 5 6 0 0.990645 -0.705860 -0.168937 6 1 0 1.114879 -0.788310 -1.250470 7 6 0 -0.435880 -0.199680 0.145610 8 1 0 -0.587915 -0.271729 1.227768 9 6 0 -0.723777 1.184926 -0.313974 10 1 0 -0.803968 1.342134 -1.383768 11 1 0 1.452181 1.845156 -0.464820 12 6 0 -1.154310 2.246872 0.629212 13 1 0 -0.536940 2.253386 1.531251 14 1 0 -1.119298 3.237429 0.177978 15 1 0 -2.185024 2.074279 0.966508 16 8 0 1.951444 0.215553 0.327018 17 8 0 2.180659 1.232606 -0.636676 18 1 0 -3.013233 -0.505462 -0.815617 19 8 0 -1.284988 -1.154655 -0.497499 20 8 0 -2.617996 -0.933788 -0.049490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8827820 1.2891077 0.8522851 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 503.1352430674 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 = 503.1235617570 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000056 0.000432 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833860928 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002532 0.000002823 -0.000001999 2 1 0.000002127 0.000000372 0.000000403 3 1 0.000000804 0.000000827 0.000000262 4 1 -0.000000005 -0.000001434 -0.000000446 5 6 -0.000007648 -0.000009720 0.000002743 6 1 0.000001808 0.000000403 0.000000001 7 6 0.000008933 0.000009379 -0.000000175 8 1 0.000000651 -0.000001012 -0.000000751 9 6 -0.000002066 -0.000004091 0.000000429 10 1 -0.000001002 -0.000000590 0.000000568 11 1 0.000000998 -0.000001255 -0.000000152 12 6 -0.000000806 0.000001564 0.000001631 13 1 -0.000000419 -0.000000233 -0.000001194 14 1 -0.000000800 -0.000000579 0.000000594 15 1 0.000000300 -0.000001006 -0.000000830 16 8 0.000004470 0.000017962 -0.000009279 17 8 -0.000003742 -0.000008006 0.000008595 18 1 0.000002583 -0.000003247 0.000004488 19 8 -0.000000405 -0.000003871 -0.000004607 20 8 -0.000008312 0.000001714 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017962 RMS 0.000004326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014179 RMS 0.000002464 Search for a local minimum. Step number 17 out of a maximum of 98 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 3.22D-08 DEPred=-1.60D-08 R=-2.01D+00 Trust test=-2.01D+00 RLast= 3.92D-03 DXMaxT set to 2.95D-01 ITU= -1 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00086 0.00245 0.00465 0.00550 Eigenvalues --- 0.00842 0.01052 0.01139 0.01819 0.04424 Eigenvalues --- 0.04768 0.05325 0.05727 0.05733 0.05874 Eigenvalues --- 0.07042 0.07269 0.08021 0.08463 0.15544 Eigenvalues --- 0.15665 0.15821 0.15997 0.16019 0.16046 Eigenvalues --- 0.16280 0.16637 0.17197 0.17704 0.19145 Eigenvalues --- 0.20307 0.21981 0.23711 0.24872 0.27953 Eigenvalues --- 0.30610 0.31944 0.33057 0.33353 0.33533 Eigenvalues --- 0.33875 0.34032 0.34097 0.34149 0.34309 Eigenvalues --- 0.34534 0.34862 0.35814 0.37371 0.38842 Eigenvalues --- 0.43882 0.45453 0.52696 0.57669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.00994821D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20224 -0.13835 -0.19901 0.17859 -0.04347 Iteration 1 RMS(Cart)= 0.00015079 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R3 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R4 2.86338 0.00000 -0.00001 0.00000 -0.00001 2.86337 R5 2.06313 0.00000 -0.00001 0.00000 0.00000 2.06313 R6 2.92153 0.00000 0.00000 -0.00001 -0.00001 2.92152 R7 2.68455 0.00001 0.00001 0.00002 0.00003 2.68458 R8 2.06955 0.00000 0.00000 0.00000 0.00000 2.06954 R9 2.81007 0.00000 -0.00001 0.00000 -0.00001 2.81005 R10 2.70340 0.00001 -0.00001 0.00002 0.00001 2.70341 R11 2.04894 0.00000 -0.00001 0.00000 0.00000 2.04894 R12 2.80463 0.00000 0.00000 0.00000 0.00000 2.80463 R13 1.82770 0.00000 -0.00001 0.00000 -0.00001 1.82769 R14 2.06566 0.00000 0.00000 0.00000 -0.00001 2.06565 R15 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R16 2.07520 0.00000 -0.00001 0.00001 0.00000 2.07520 R17 2.68291 -0.00001 -0.00002 -0.00002 -0.00004 2.68287 R18 1.81908 0.00000 -0.00001 0.00000 -0.00001 1.81907 R19 2.69006 0.00001 0.00002 0.00000 0.00002 2.69008 A1 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A2 1.89434 0.00000 -0.00001 -0.00001 -0.00002 1.89433 A3 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A4 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A5 1.92125 0.00000 0.00000 -0.00001 -0.00001 1.92124 A6 1.92493 0.00000 0.00001 0.00001 0.00003 1.92496 A7 1.93552 0.00000 0.00000 -0.00001 -0.00002 1.93550 A8 1.95393 0.00000 0.00001 0.00002 0.00003 1.95396 A9 1.85176 0.00000 0.00001 0.00000 0.00002 1.85178 A10 1.90845 0.00000 0.00001 0.00001 0.00002 1.90847 A11 1.89428 0.00000 -0.00002 -0.00001 -0.00002 1.89425 A12 1.91843 0.00000 -0.00002 -0.00002 -0.00004 1.91839 A13 1.88347 0.00000 -0.00003 0.00001 -0.00002 1.88344 A14 2.00493 0.00000 0.00001 -0.00001 0.00000 2.00493 A15 1.81074 0.00000 0.00003 0.00002 0.00004 1.81078 A16 1.91747 0.00000 0.00000 0.00001 0.00000 1.91748 A17 1.89430 0.00000 -0.00001 -0.00001 -0.00001 1.89429 A18 1.94735 0.00000 0.00001 -0.00002 -0.00001 1.94734 A19 2.04235 0.00000 0.00001 -0.00001 0.00000 2.04235 A20 2.12468 0.00000 0.00000 0.00002 0.00001 2.12470 A21 2.09651 0.00000 0.00001 -0.00001 0.00000 2.09651 A22 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A23 1.95862 0.00000 0.00000 0.00000 0.00000 1.95862 A24 1.93373 0.00000 0.00000 0.00000 0.00000 1.93373 A25 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A26 1.85207 0.00000 0.00000 0.00001 0.00001 1.85208 A27 1.87590 0.00000 0.00000 -0.00001 -0.00001 1.87589 A28 1.91438 0.00000 0.00000 0.00000 0.00001 1.91438 A29 1.78389 0.00000 0.00002 -0.00003 -0.00001 1.78389 A30 1.88678 0.00000 -0.00002 0.00001 -0.00001 1.88676 A31 1.77526 0.00000 -0.00002 0.00001 -0.00001 1.77525 D1 -1.15100 0.00000 0.00008 0.00013 0.00021 -1.15078 D2 0.98574 0.00000 0.00010 0.00015 0.00026 0.98599 D3 3.07853 0.00000 0.00010 0.00015 0.00024 3.07877 D4 0.95179 0.00000 0.00008 0.00012 0.00020 0.95199 D5 3.08852 0.00000 0.00010 0.00015 0.00025 3.08877 D6 -1.10188 0.00000 0.00009 0.00014 0.00023 -1.10165 D7 3.04364 0.00000 0.00009 0.00013 0.00022 3.04385 D8 -1.10282 0.00000 0.00011 0.00015 0.00026 -1.10256 D9 0.98997 0.00000 0.00010 0.00014 0.00024 0.99022 D10 0.84020 0.00000 -0.00006 0.00015 0.00010 0.84030 D11 2.98558 0.00000 -0.00008 0.00016 0.00009 2.98566 D12 -1.16738 0.00000 -0.00005 0.00015 0.00010 -1.16728 D13 2.99229 0.00000 -0.00004 0.00016 0.00012 2.99240 D14 -1.14553 0.00000 -0.00006 0.00017 0.00011 -1.14542 D15 0.98470 0.00000 -0.00004 0.00016 0.00012 0.98482 D16 -1.21312 0.00000 -0.00007 0.00015 0.00008 -1.21304 D17 0.93226 0.00000 -0.00009 0.00016 0.00007 0.93232 D18 3.06248 0.00000 -0.00006 0.00014 0.00008 3.06256 D19 2.66696 0.00000 -0.00007 0.00002 -0.00005 2.66691 D20 0.58601 0.00000 -0.00007 0.00004 -0.00003 0.58598 D21 -1.50044 0.00000 -0.00006 0.00004 -0.00002 -1.50046 D22 1.22216 0.00000 0.00022 -0.00021 0.00001 1.22217 D23 -2.13100 0.00000 0.00033 -0.00024 0.00009 -2.13091 D24 -2.93399 0.00000 0.00019 -0.00020 -0.00001 -2.93401 D25 -0.00397 0.00000 0.00030 -0.00024 0.00007 -0.00390 D26 -0.83228 0.00000 0.00018 -0.00022 -0.00004 -0.83232 D27 2.09774 0.00000 0.00029 -0.00025 0.00004 2.09778 D28 2.94254 0.00000 -0.00012 0.00008 -0.00004 2.94251 D29 0.94268 0.00000 -0.00010 0.00007 -0.00003 0.94265 D30 -1.17257 0.00000 -0.00009 0.00008 -0.00001 -1.17258 D31 0.80165 0.00000 -0.00003 -0.00018 -0.00021 0.80145 D32 2.93036 0.00000 -0.00003 -0.00017 -0.00020 2.93016 D33 -1.25585 0.00000 -0.00003 -0.00018 -0.00022 -1.25607 D34 -2.55795 0.00000 0.00009 -0.00021 -0.00012 -2.55807 D35 -0.42923 0.00000 0.00008 -0.00021 -0.00012 -0.42936 D36 1.66774 0.00000 0.00008 -0.00022 -0.00013 1.66760 D37 1.45335 0.00000 0.00004 0.00000 0.00004 1.45339 D38 1.83313 0.00000 0.00007 -0.00002 0.00005 1.83318 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.863481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.088 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5152 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(5,7) 1.546 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4206 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0952 -DE/DX = 0.0 ! ! R9 R(7,9) 1.487 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4841 -DE/DX = 0.0 ! ! R13 R(11,17) 0.9672 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0931 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4197 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4235 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3037 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5379 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.963 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6308 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0794 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2903 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8971 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.9519 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.0979 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.3462 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.534 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.9178 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9146 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.874 -DE/DX = 0.0 ! ! A15 A(5,7,19) 103.7476 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.8632 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.5355 -DE/DX = 0.0 ! ! A18 A(9,7,19) 111.5749 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.0178 -DE/DX = 0.0 ! ! A20 A(7,9,12) 121.7354 -DE/DX = 0.0 ! ! A21 A(10,9,12) 120.1213 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.3987 -DE/DX = 0.0 ! ! A23 A(9,12,14) 112.2206 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.7943 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.5624 -DE/DX = 0.0 ! ! A26 A(13,12,15) 106.1158 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.481 -DE/DX = 0.0 ! ! A28 A(5,16,17) 109.6857 -DE/DX = 0.0 ! ! A29 A(11,17,16) 102.2095 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.1044 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.7148 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.9472 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 56.4785 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 176.3865 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 54.5335 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 176.9592 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -63.1328 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.3876 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -63.1867 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 56.7213 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 48.1401 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 171.061 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -66.8862 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 171.4453 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.6338 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 56.419 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.5066 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 53.4143 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 175.4671 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 152.8054 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 33.5759 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -85.9689 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 70.0245 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -122.0975 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -168.1054 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -0.2274 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -47.6864 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 120.1916 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 168.5953 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 54.0114 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -67.183 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 45.9313 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 167.8974 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -71.955 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -146.5595 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -24.5933 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 95.5543 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 83.2708 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 105.0305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404263 -1.938714 0.508136 2 1 0 0.734163 -2.727801 0.174531 3 1 0 2.428703 -2.207626 0.259101 4 1 0 1.321346 -1.848528 1.591754 5 6 0 1.033559 -0.629224 -0.158010 6 1 0 1.207580 -0.677098 -1.234751 7 6 0 -0.440061 -0.243360 0.105969 8 1 0 -0.629590 -0.351659 1.179151 9 6 0 -0.817643 1.124603 -0.338266 10 1 0 -0.866654 1.299348 -1.407221 11 1 0 1.303652 1.956125 -0.384419 12 6 0 -1.368560 2.127932 0.606461 13 1 0 -0.790642 2.162161 1.533662 14 1 0 -1.393707 3.128200 0.176492 15 1 0 -2.395213 1.867691 0.896611 16 8 0 1.897681 0.352942 0.395841 17 8 0 2.084613 1.406447 -0.537339 18 1 0 -2.944178 -0.727693 -0.968754 19 8 0 -1.184328 -1.246901 -0.590826 20 8 0 -2.547653 -1.141131 -0.195150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087651 0.000000 3 H 1.088030 1.774598 0.000000 4 H 1.090521 1.768169 1.769507 0.000000 5 C 1.515234 2.145751 2.147501 2.152021 0.000000 6 H 2.160558 2.532900 2.462772 3.061751 1.091763 7 C 2.537222 2.748809 3.480172 2.808322 1.546005 8 H 2.665626 2.918070 3.693814 2.493393 2.152001 9 C 3.877779 4.184744 4.690348 4.140019 2.556433 10 H 4.394394 4.613295 5.092629 4.867270 2.981732 11 H 3.997068 4.751411 4.360812 4.287302 2.609261 12 C 4.922989 5.309063 5.773814 4.900880 3.735839 13 H 4.763034 5.299434 5.575279 4.533155 3.739157 14 H 5.797606 6.230616 6.564196 5.843141 4.485726 15 H 5.392184 5.606509 6.347030 5.301539 4.370731 16 O 2.346861 3.300565 2.618624 2.570766 1.420601 17 O 3.570154 4.407095 3.716752 3.963645 2.322189 18 H 4.749390 4.340245 5.706634 5.099721 4.060713 19 O 2.896053 2.541544 3.833974 3.376982 2.342622 20 O 4.092480 3.663947 5.109587 4.320022 3.617804 6 7 8 9 10 6 H 0.000000 7 C 2.168036 0.000000 8 H 3.050906 1.095158 0.000000 9 C 2.855055 1.487022 2.125387 0.000000 10 H 2.870284 2.202652 3.077556 1.084252 0.000000 11 H 2.768783 2.849342 3.392352 2.278914 2.487510 12 C 4.230219 2.595308 2.649985 1.484145 2.234586 13 H 4.440540 2.819175 2.543798 2.140414 3.065782 14 H 4.820642 3.504543 3.701164 2.147376 2.476011 15 H 4.898854 2.984002 2.850047 2.136780 2.822614 16 O 2.048427 2.429947 2.738090 2.916738 3.433405 17 O 2.365741 3.083778 3.661172 2.922697 3.078659 18 H 4.160578 2.767708 3.179971 2.889752 2.935516 19 O 2.541759 1.430578 2.059615 2.412940 2.692732 20 O 3.924013 2.310543 2.488159 2.854290 3.201689 11 12 13 14 15 11 H 0.000000 12 C 2.855184 0.000000 13 H 2.847377 1.093098 0.000000 14 H 2.994014 1.089055 1.771674 0.000000 15 H 3.915413 1.098148 1.751341 1.763652 0.000000 16 O 1.879328 3.723343 3.434384 4.310847 4.579757 17 O 0.967177 3.708534 3.623154 3.946225 4.726288 18 H 5.058496 3.621942 4.387603 4.310853 3.242987 19 O 4.061038 3.585657 4.036106 4.446811 3.657786 20 O 4.945844 3.566456 4.121604 4.438118 3.204401 16 17 18 19 20 16 O 0.000000 17 O 1.419733 0.000000 18 H 5.145239 5.479910 0.000000 19 O 3.609957 4.210593 1.873360 0.000000 20 O 4.726788 5.297654 0.962614 1.423518 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285609 -2.027319 0.511267 2 1 0 0.542435 -2.767335 0.223080 3 1 0 2.274497 -2.381148 0.227163 4 1 0 1.255716 -1.909763 1.595021 5 6 0 0.990645 -0.705860 -0.168937 6 1 0 1.114879 -0.788310 -1.250470 7 6 0 -0.435880 -0.199680 0.145610 8 1 0 -0.587915 -0.271729 1.227768 9 6 0 -0.723777 1.184926 -0.313974 10 1 0 -0.803968 1.342134 -1.383768 11 1 0 1.452181 1.845156 -0.464820 12 6 0 -1.154310 2.246872 0.629212 13 1 0 -0.536940 2.253386 1.531251 14 1 0 -1.119298 3.237429 0.177978 15 1 0 -2.185024 2.074279 0.966508 16 8 0 1.951444 0.215553 0.327018 17 8 0 2.180659 1.232606 -0.636676 18 1 0 -3.013233 -0.505462 -0.815617 19 8 0 -1.284988 -1.154655 -0.497499 20 8 0 -2.617996 -0.933788 -0.049490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8827820 1.2891077 0.8522851 ********************************************************************** 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 -- -19.32272 -19.31839 -19.31554 -19.30963 -10.35130 Alpha occ. eigenvalues -- -10.35086 -10.31452 -10.29759 -10.27969 -1.24653 Alpha occ. eigenvalues -- -1.23950 -1.03740 -1.01419 -0.90183 -0.85429 Alpha occ. eigenvalues -- -0.79436 -0.71439 -0.68716 -0.65860 -0.62478 Alpha occ. eigenvalues -- -0.58915 -0.57821 -0.55602 -0.53401 -0.52662 Alpha occ. eigenvalues -- -0.51810 -0.51470 -0.49003 -0.47667 -0.46760 Alpha occ. eigenvalues -- -0.44521 -0.43870 -0.40146 -0.38726 -0.37410 Alpha occ. eigenvalues -- -0.36491 -0.29579 Alpha virt. eigenvalues -- 0.02460 0.03568 0.03742 0.03978 0.05254 Alpha virt. eigenvalues -- 0.05538 0.05878 0.06080 0.06629 0.07654 Alpha virt. eigenvalues -- 0.08005 0.09313 0.09839 0.10224 0.11150 Alpha virt. eigenvalues -- 0.11520 0.11641 0.12000 0.12161 0.12886 Alpha virt. eigenvalues -- 0.13388 0.13417 0.14185 0.14214 0.15036 Alpha virt. eigenvalues -- 0.15055 0.15838 0.16509 0.17119 0.17601 Alpha virt. eigenvalues -- 0.18161 0.18765 0.19356 0.19890 0.20142 Alpha virt. eigenvalues -- 0.21118 0.21807 0.22329 0.23053 0.23277 Alpha virt. eigenvalues -- 0.23514 0.24142 0.24390 0.25011 0.25362 Alpha virt. eigenvalues -- 0.25713 0.26232 0.26638 0.27162 0.27392 Alpha virt. eigenvalues -- 0.28133 0.28162 0.28633 0.29697 0.30261 Alpha virt. eigenvalues -- 0.31217 0.31474 0.32073 0.32572 0.33156 Alpha virt. eigenvalues -- 0.33913 0.34356 0.34978 0.35363 0.35735 Alpha virt. eigenvalues -- 0.36478 0.36826 0.37366 0.37864 0.38448 Alpha virt. eigenvalues -- 0.38711 0.39003 0.39565 0.39888 0.40371 Alpha virt. eigenvalues -- 0.40836 0.41300 0.41669 0.41742 0.42640 Alpha virt. eigenvalues -- 0.42948 0.43300 0.43938 0.44255 0.44444 Alpha virt. eigenvalues -- 0.45317 0.45436 0.45903 0.46362 0.47101 Alpha virt. eigenvalues -- 0.47569 0.47968 0.48907 0.49167 0.50182 Alpha virt. eigenvalues -- 0.50501 0.51144 0.51430 0.51793 0.52116 Alpha virt. eigenvalues -- 0.52757 0.53371 0.53692 0.54473 0.54704 Alpha virt. eigenvalues -- 0.55098 0.56419 0.56882 0.57794 0.58308 Alpha virt. eigenvalues -- 0.58534 0.59321 0.59875 0.60701 0.60915 Alpha virt. eigenvalues -- 0.61397 0.62196 0.63162 0.63366 0.63844 Alpha virt. eigenvalues -- 0.64687 0.65588 0.66744 0.68023 0.68733 Alpha virt. eigenvalues -- 0.69809 0.70845 0.71898 0.72632 0.72910 Alpha virt. eigenvalues -- 0.73506 0.74173 0.75911 0.76438 0.77022 Alpha virt. eigenvalues -- 0.77334 0.77852 0.78375 0.79150 0.79475 Alpha virt. eigenvalues -- 0.80197 0.80915 0.81767 0.82103 0.83048 Alpha virt. eigenvalues -- 0.83464 0.83610 0.84576 0.84881 0.86023 Alpha virt. eigenvalues -- 0.86458 0.86510 0.87280 0.88160 0.89171 Alpha virt. eigenvalues -- 0.89631 0.90124 0.90996 0.91387 0.92327 Alpha virt. eigenvalues -- 0.93267 0.93793 0.94111 0.95328 0.95396 Alpha virt. eigenvalues -- 0.95680 0.96255 0.97209 0.97394 0.98227 Alpha virt. eigenvalues -- 0.98827 0.99238 0.99834 1.00195 1.00712 Alpha virt. eigenvalues -- 1.01370 1.01921 1.02486 1.03633 1.04398 Alpha virt. eigenvalues -- 1.04614 1.05232 1.05646 1.06821 1.07507 Alpha virt. eigenvalues -- 1.08391 1.08997 1.09761 1.10541 1.11300 Alpha virt. eigenvalues -- 1.11783 1.12815 1.13392 1.14281 1.15245 Alpha virt. eigenvalues -- 1.15772 1.16372 1.16726 1.17189 1.18537 Alpha virt. eigenvalues -- 1.18937 1.19871 1.20387 1.21248 1.22043 Alpha virt. eigenvalues -- 1.22243 1.23768 1.24117 1.24528 1.25392 Alpha virt. eigenvalues -- 1.25982 1.26979 1.28720 1.28892 1.30004 Alpha virt. eigenvalues -- 1.30639 1.31476 1.31941 1.32472 1.33768 Alpha virt. eigenvalues -- 1.34302 1.34610 1.34973 1.36203 1.36697 Alpha virt. eigenvalues -- 1.37379 1.37814 1.38475 1.39677 1.40088 Alpha virt. eigenvalues -- 1.41264 1.42261 1.43465 1.43740 1.44339 Alpha virt. eigenvalues -- 1.45948 1.46740 1.47017 1.47623 1.48702 Alpha virt. eigenvalues -- 1.49029 1.49425 1.51316 1.52961 1.53506 Alpha virt. eigenvalues -- 1.53833 1.54709 1.55432 1.55931 1.56667 Alpha virt. eigenvalues -- 1.57203 1.57954 1.58872 1.59267 1.59525 Alpha virt. eigenvalues -- 1.60158 1.60989 1.61814 1.62401 1.63342 Alpha virt. eigenvalues -- 1.63992 1.64485 1.65130 1.65308 1.67290 Alpha virt. eigenvalues -- 1.68053 1.69061 1.69901 1.70968 1.72067 Alpha virt. eigenvalues -- 1.73255 1.73488 1.73958 1.74353 1.74995 Alpha virt. eigenvalues -- 1.76842 1.77183 1.78184 1.78343 1.79378 Alpha virt. eigenvalues -- 1.80766 1.81430 1.81725 1.83062 1.83855 Alpha virt. eigenvalues -- 1.84902 1.85905 1.87082 1.87728 1.89023 Alpha virt. eigenvalues -- 1.89228 1.90023 1.92049 1.92491 1.93290 Alpha virt. eigenvalues -- 1.93504 1.94400 1.95596 1.97206 1.97942 Alpha virt. eigenvalues -- 1.98868 2.00275 2.01411 2.02844 2.03690 Alpha virt. eigenvalues -- 2.05764 2.07619 2.08778 2.09009 2.10439 Alpha virt. eigenvalues -- 2.10486 2.11370 2.11953 2.13305 2.14381 Alpha virt. eigenvalues -- 2.15066 2.15456 2.18082 2.18718 2.19338 Alpha virt. eigenvalues -- 2.21461 2.22112 2.22960 2.23709 2.25703 Alpha virt. eigenvalues -- 2.28157 2.28529 2.30116 2.30925 2.31651 Alpha virt. eigenvalues -- 2.32415 2.33956 2.34860 2.35919 2.37320 Alpha virt. eigenvalues -- 2.39593 2.40562 2.40836 2.42618 2.43370 Alpha virt. eigenvalues -- 2.45449 2.47243 2.48350 2.49615 2.49723 Alpha virt. eigenvalues -- 2.52283 2.53853 2.55088 2.56010 2.58703 Alpha virt. eigenvalues -- 2.60935 2.62059 2.64361 2.66682 2.67542 Alpha virt. eigenvalues -- 2.68106 2.70711 2.72340 2.73438 2.73706 Alpha virt. eigenvalues -- 2.75704 2.77741 2.79600 2.80332 2.81461 Alpha virt. eigenvalues -- 2.84464 2.84776 2.86993 2.88257 2.89681 Alpha virt. eigenvalues -- 2.92896 2.94584 2.96146 2.99072 3.00833 Alpha virt. eigenvalues -- 3.03375 3.03818 3.05612 3.06989 3.09128 Alpha virt. eigenvalues -- 3.12291 3.13791 3.15540 3.16931 3.19353 Alpha virt. eigenvalues -- 3.21107 3.22932 3.23646 3.24840 3.25799 Alpha virt. eigenvalues -- 3.27516 3.29084 3.30666 3.32040 3.33184 Alpha virt. eigenvalues -- 3.34179 3.37038 3.38634 3.40067 3.40334 Alpha virt. eigenvalues -- 3.43131 3.43895 3.45181 3.46307 3.47996 Alpha virt. eigenvalues -- 3.49188 3.49432 3.50915 3.51720 3.52783 Alpha virt. eigenvalues -- 3.54738 3.55156 3.56633 3.58486 3.59857 Alpha virt. eigenvalues -- 3.60703 3.62265 3.62766 3.63811 3.65448 Alpha virt. eigenvalues -- 3.67112 3.67462 3.70159 3.71120 3.72651 Alpha virt. eigenvalues -- 3.73169 3.75353 3.76045 3.78863 3.79481 Alpha virt. eigenvalues -- 3.80177 3.82376 3.82926 3.83885 3.85458 Alpha virt. eigenvalues -- 3.86863 3.87614 3.90270 3.91792 3.93026 Alpha virt. eigenvalues -- 3.94176 3.94917 3.96702 3.98337 3.99096 Alpha virt. eigenvalues -- 4.01164 4.02519 4.02758 4.04824 4.06083 Alpha virt. eigenvalues -- 4.06557 4.07603 4.09770 4.10621 4.11193 Alpha virt. eigenvalues -- 4.13751 4.14586 4.15248 4.16635 4.18205 Alpha virt. eigenvalues -- 4.19157 4.19420 4.22227 4.22877 4.23655 Alpha virt. eigenvalues -- 4.26468 4.27132 4.29259 4.30846 4.32497 Alpha virt. eigenvalues -- 4.33389 4.33901 4.34177 4.36264 4.38520 Alpha virt. eigenvalues -- 4.39424 4.40121 4.42473 4.43880 4.45875 Alpha virt. eigenvalues -- 4.46585 4.49609 4.50869 4.51990 4.54101 Alpha virt. eigenvalues -- 4.55087 4.56605 4.57378 4.59288 4.59630 Alpha virt. eigenvalues -- 4.62071 4.62228 4.64114 4.64791 4.65959 Alpha virt. eigenvalues -- 4.68671 4.70027 4.73580 4.74058 4.75250 Alpha virt. eigenvalues -- 4.78515 4.80739 4.83335 4.84223 4.86256 Alpha virt. eigenvalues -- 4.88187 4.89855 4.90093 4.92805 4.94823 Alpha virt. eigenvalues -- 4.96019 4.96616 4.96898 4.98953 4.99692 Alpha virt. eigenvalues -- 5.02772 5.04598 5.06092 5.07856 5.08550 Alpha virt. eigenvalues -- 5.10181 5.11659 5.12890 5.13288 5.14073 Alpha virt. eigenvalues -- 5.15312 5.16956 5.19163 5.21338 5.23688 Alpha virt. eigenvalues -- 5.24359 5.25548 5.26314 5.27416 5.29631 Alpha virt. eigenvalues -- 5.32400 5.33054 5.34153 5.38164 5.39268 Alpha virt. eigenvalues -- 5.43492 5.47686 5.48696 5.51427 5.54922 Alpha virt. eigenvalues -- 5.55665 5.58590 5.61702 5.64211 5.66853 Alpha virt. eigenvalues -- 5.70799 5.71787 5.74646 5.84786 5.85981 Alpha virt. eigenvalues -- 5.91015 5.92417 5.95220 5.95711 5.97378 Alpha virt. eigenvalues -- 6.00323 6.05347 6.06735 6.08705 6.15658 Alpha virt. eigenvalues -- 6.16120 6.28738 6.30027 6.32721 6.33562 Alpha virt. eigenvalues -- 6.37581 6.40758 6.46179 6.47969 6.49245 Alpha virt. eigenvalues -- 6.50546 6.53930 6.54897 6.56723 6.57415 Alpha virt. eigenvalues -- 6.60337 6.63753 6.66110 6.70226 6.71766 Alpha virt. eigenvalues -- 6.75268 6.77469 6.78952 6.81392 6.89992 Alpha virt. eigenvalues -- 6.92657 6.93118 6.94006 6.96720 6.97701 Alpha virt. eigenvalues -- 6.99380 7.02353 7.02518 7.06355 7.06849 Alpha virt. eigenvalues -- 7.08917 7.10154 7.12596 7.17912 7.19497 Alpha virt. eigenvalues -- 7.27872 7.30544 7.34335 7.40104 7.43990 Alpha virt. eigenvalues -- 7.47125 7.58870 7.64613 7.74549 7.76854 Alpha virt. eigenvalues -- 7.82281 7.83789 8.21526 8.23495 8.37348 Alpha virt. eigenvalues -- 8.38283 14.89395 15.26617 15.54968 15.63671 Alpha virt. eigenvalues -- 16.73127 17.24322 17.69284 18.24177 19.11687 Beta occ. eigenvalues -- -19.32139 -19.31838 -19.31559 -19.30880 -10.35206 Beta occ. eigenvalues -- -10.35020 -10.30376 -10.29820 -10.27963 -1.24471 Beta occ. eigenvalues -- -1.23846 -1.03529 -1.01253 -0.88347 -0.85166 Beta occ. eigenvalues -- -0.79108 -0.70524 -0.67550 -0.65690 -0.62335 Beta occ. eigenvalues -- -0.58215 -0.57392 -0.55283 -0.53129 -0.52296 Beta occ. eigenvalues -- -0.51203 -0.50315 -0.48793 -0.47603 -0.46220 Beta occ. eigenvalues -- -0.44299 -0.43637 -0.40046 -0.38406 -0.36781 Beta occ. eigenvalues -- -0.36228 Beta virt. eigenvalues -- -0.01084 0.02654 0.03761 0.03824 0.04096 Beta virt. eigenvalues -- 0.05391 0.05637 0.06032 0.06135 0.06906 Beta virt. eigenvalues -- 0.07739 0.08154 0.09423 0.09925 0.10354 Beta virt. eigenvalues -- 0.11328 0.11643 0.11754 0.12126 0.12285 Beta virt. eigenvalues -- 0.13073 0.13494 0.13554 0.14234 0.14347 Beta virt. eigenvalues -- 0.15129 0.15216 0.15989 0.16573 0.17260 Beta virt. eigenvalues -- 0.17774 0.18279 0.18934 0.19493 0.20098 Beta virt. eigenvalues -- 0.20257 0.21277 0.22030 0.22384 0.23172 Beta virt. eigenvalues -- 0.23410 0.23798 0.24220 0.24632 0.25147 Beta virt. eigenvalues -- 0.25440 0.26001 0.26460 0.26899 0.27293 Beta virt. eigenvalues -- 0.27546 0.28289 0.28383 0.28817 0.29856 Beta virt. eigenvalues -- 0.30490 0.31327 0.31503 0.32121 0.32798 Beta virt. eigenvalues -- 0.33313 0.34106 0.34525 0.35118 0.35415 Beta virt. eigenvalues -- 0.35822 0.36617 0.37097 0.37737 0.38007 Beta virt. eigenvalues -- 0.38715 0.38975 0.39243 0.39657 0.40119 Beta virt. eigenvalues -- 0.40486 0.40980 0.41404 0.41780 0.41859 Beta virt. eigenvalues -- 0.42702 0.43061 0.43434 0.44048 0.44417 Beta virt. eigenvalues -- 0.44643 0.45486 0.45768 0.45991 0.46458 Beta virt. eigenvalues -- 0.47225 0.47735 0.48019 0.49123 0.49295 Beta virt. eigenvalues -- 0.50350 0.50663 0.51221 0.51444 0.51884 Beta virt. eigenvalues -- 0.52219 0.52946 0.53538 0.53854 0.54549 Beta virt. eigenvalues -- 0.54957 0.55331 0.56586 0.56985 0.57979 Beta virt. eigenvalues -- 0.58466 0.58632 0.59425 0.60012 0.60774 Beta virt. eigenvalues -- 0.60941 0.61508 0.62277 0.63434 0.63460 Beta virt. eigenvalues -- 0.64067 0.64760 0.65612 0.66770 0.68057 Beta virt. eigenvalues -- 0.68808 0.69980 0.70915 0.72037 0.72678 Beta virt. eigenvalues -- 0.73009 0.73682 0.74326 0.76027 0.76589 Beta virt. eigenvalues -- 0.77148 0.77438 0.77947 0.78429 0.79279 Beta virt. eigenvalues -- 0.79521 0.80288 0.80950 0.81943 0.82217 Beta virt. eigenvalues -- 0.83091 0.83534 0.83736 0.84660 0.85115 Beta virt. eigenvalues -- 0.86108 0.86473 0.86613 0.87305 0.88297 Beta virt. eigenvalues -- 0.89230 0.89700 0.90269 0.91033 0.91431 Beta virt. eigenvalues -- 0.92352 0.93365 0.93898 0.94128 0.95425 Beta virt. eigenvalues -- 0.95610 0.95780 0.96375 0.97318 0.97597 Beta virt. eigenvalues -- 0.98355 0.98865 0.99319 0.99854 1.00201 Beta virt. eigenvalues -- 1.00896 1.01650 1.01981 1.02571 1.03648 Beta virt. eigenvalues -- 1.04563 1.04678 1.05242 1.05776 1.06922 Beta virt. eigenvalues -- 1.07581 1.08528 1.09061 1.09916 1.10552 Beta virt. eigenvalues -- 1.11431 1.11784 1.12884 1.13429 1.14399 Beta virt. eigenvalues -- 1.15324 1.15852 1.16458 1.16859 1.17219 Beta virt. eigenvalues -- 1.18538 1.18955 1.19925 1.20445 1.21334 Beta virt. eigenvalues -- 1.22247 1.22269 1.23781 1.24189 1.24595 Beta virt. eigenvalues -- 1.25608 1.26091 1.27140 1.28747 1.29115 Beta virt. eigenvalues -- 1.30031 1.30641 1.31524 1.32066 1.32509 Beta virt. eigenvalues -- 1.33931 1.34324 1.34715 1.35056 1.36240 Beta virt. eigenvalues -- 1.36942 1.37564 1.37949 1.38556 1.39790 Beta virt. eigenvalues -- 1.40207 1.41383 1.42338 1.43618 1.43811 Beta virt. eigenvalues -- 1.44374 1.46151 1.46847 1.47319 1.47738 Beta virt. eigenvalues -- 1.48726 1.49184 1.49421 1.51333 1.53073 Beta virt. eigenvalues -- 1.53561 1.53962 1.54865 1.55443 1.55997 Beta virt. eigenvalues -- 1.56842 1.57420 1.58009 1.59027 1.59319 Beta virt. eigenvalues -- 1.59753 1.60214 1.61356 1.62024 1.62486 Beta virt. eigenvalues -- 1.63538 1.64217 1.64688 1.65344 1.65481 Beta virt. eigenvalues -- 1.67376 1.68197 1.69185 1.70097 1.71127 Beta virt. eigenvalues -- 1.72166 1.73376 1.73545 1.74153 1.74501 Beta virt. eigenvalues -- 1.75249 1.76915 1.77482 1.78356 1.78671 Beta virt. eigenvalues -- 1.79518 1.81051 1.81629 1.81859 1.83254 Beta virt. eigenvalues -- 1.83948 1.85132 1.86043 1.87233 1.87904 Beta virt. eigenvalues -- 1.89184 1.89477 1.90182 1.92210 1.92645 Beta virt. eigenvalues -- 1.93557 1.93683 1.94563 1.95805 1.97396 Beta virt. eigenvalues -- 1.98133 1.99038 2.00399 2.01816 2.03294 Beta virt. eigenvalues -- 2.03778 2.06045 2.07905 2.08947 2.09183 Beta virt. eigenvalues -- 2.10487 2.10591 2.11633 2.12031 2.13376 Beta virt. eigenvalues -- 2.14790 2.15168 2.15539 2.18162 2.18943 Beta virt. eigenvalues -- 2.19408 2.21561 2.22299 2.23301 2.23893 Beta virt. eigenvalues -- 2.25958 2.28433 2.28731 2.30252 2.31171 Beta virt. eigenvalues -- 2.31751 2.32634 2.34039 2.35149 2.36008 Beta virt. eigenvalues -- 2.37484 2.39729 2.40737 2.41067 2.42811 Beta virt. eigenvalues -- 2.43502 2.45543 2.47520 2.48729 2.49736 Beta virt. eigenvalues -- 2.49986 2.52477 2.54001 2.55227 2.56072 Beta virt. eigenvalues -- 2.59041 2.61101 2.62270 2.64433 2.66956 Beta virt. eigenvalues -- 2.67725 2.68254 2.70776 2.72497 2.73557 Beta virt. eigenvalues -- 2.73766 2.75823 2.77976 2.79843 2.80402 Beta virt. eigenvalues -- 2.81644 2.84735 2.85082 2.87168 2.88463 Beta virt. eigenvalues -- 2.89822 2.93305 2.94800 2.96362 2.99217 Beta virt. eigenvalues -- 3.01116 3.03610 3.04046 3.05825 3.07143 Beta virt. eigenvalues -- 3.09510 3.12481 3.14115 3.16115 3.17098 Beta virt. eigenvalues -- 3.20086 3.21524 3.23108 3.23943 3.25069 Beta virt. eigenvalues -- 3.26019 3.28251 3.29271 3.31371 3.32272 Beta virt. eigenvalues -- 3.33648 3.34735 3.37553 3.39053 3.40326 Beta virt. eigenvalues -- 3.40797 3.43270 3.44238 3.45578 3.46727 Beta virt. eigenvalues -- 3.48323 3.49415 3.50241 3.51317 3.52186 Beta virt. eigenvalues -- 3.53415 3.55466 3.55983 3.56917 3.59153 Beta virt. eigenvalues -- 3.60406 3.61244 3.62630 3.63582 3.64209 Beta virt. eigenvalues -- 3.66348 3.67388 3.67685 3.70832 3.71477 Beta virt. eigenvalues -- 3.73285 3.73677 3.75755 3.76314 3.79321 Beta virt. eigenvalues -- 3.80193 3.80573 3.83016 3.83743 3.84403 Beta virt. eigenvalues -- 3.86315 3.87254 3.87918 3.90681 3.92092 Beta virt. eigenvalues -- 3.93558 3.94596 3.95438 3.97001 3.98822 Beta virt. eigenvalues -- 3.99571 4.01422 4.02986 4.03616 4.05066 Beta virt. eigenvalues -- 4.06391 4.07213 4.07766 4.10031 4.10796 Beta virt. eigenvalues -- 4.11572 4.14103 4.14685 4.15864 4.16939 Beta virt. eigenvalues -- 4.18472 4.19546 4.19745 4.22483 4.23182 Beta virt. eigenvalues -- 4.23961 4.26888 4.27425 4.29494 4.31222 Beta virt. eigenvalues -- 4.32745 4.33708 4.34321 4.34416 4.36648 Beta virt. eigenvalues -- 4.38870 4.39717 4.40549 4.42633 4.44102 Beta virt. eigenvalues -- 4.46005 4.46780 4.50001 4.51373 4.52294 Beta virt. eigenvalues -- 4.54387 4.55618 4.56947 4.57607 4.59472 Beta virt. eigenvalues -- 4.59777 4.62322 4.62806 4.64433 4.65065 Beta virt. eigenvalues -- 4.66503 4.68874 4.70175 4.73849 4.74244 Beta virt. eigenvalues -- 4.75449 4.78814 4.80946 4.83667 4.84513 Beta virt. eigenvalues -- 4.86376 4.88361 4.90193 4.90480 4.93033 Beta virt. eigenvalues -- 4.95102 4.96163 4.97081 4.97514 4.99183 Beta virt. eigenvalues -- 5.00094 5.02970 5.04760 5.06449 5.07954 Beta virt. eigenvalues -- 5.08835 5.10232 5.12032 5.13149 5.13459 Beta virt. eigenvalues -- 5.14220 5.15941 5.17186 5.19324 5.21475 Beta virt. eigenvalues -- 5.23839 5.24578 5.25769 5.26711 5.27600 Beta virt. eigenvalues -- 5.29787 5.32565 5.33307 5.34487 5.38260 Beta virt. eigenvalues -- 5.39503 5.43607 5.47876 5.48929 5.51749 Beta virt. eigenvalues -- 5.55342 5.55951 5.58805 5.61823 5.64359 Beta virt. eigenvalues -- 5.66979 5.70925 5.71947 5.75037 5.85025 Beta virt. eigenvalues -- 5.86040 5.91262 5.92856 5.95270 5.95816 Beta virt. eigenvalues -- 5.97515 6.00462 6.05521 6.07099 6.09050 Beta virt. eigenvalues -- 6.15722 6.16196 6.28812 6.30091 6.32776 Beta virt. eigenvalues -- 6.33665 6.37853 6.40995 6.46290 6.48026 Beta virt. eigenvalues -- 6.49295 6.50648 6.53982 6.55129 6.56850 Beta virt. eigenvalues -- 6.57539 6.60373 6.63910 6.66164 6.70413 Beta virt. eigenvalues -- 6.71829 6.75334 6.77576 6.79051 6.81465 Beta virt. eigenvalues -- 6.90059 6.92737 6.93139 6.94070 6.96834 Beta virt. eigenvalues -- 6.97836 6.99543 7.02419 7.02657 7.06474 Beta virt. eigenvalues -- 7.06953 7.08996 7.10271 7.12684 7.18027 Beta virt. eigenvalues -- 7.19605 7.27961 7.30705 7.34499 7.40221 Beta virt. eigenvalues -- 7.44194 7.47233 7.59051 7.64718 7.74703 Beta virt. eigenvalues -- 7.76966 7.82332 7.83959 8.21659 8.23610 Beta virt. eigenvalues -- 8.37445 8.38314 14.89501 15.26628 15.55182 Beta virt. eigenvalues -- 15.63734 16.74514 17.24362 17.69351 18.24254 Beta virt. eigenvalues -- 19.12114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.351958 0.373998 0.427209 0.405353 -0.393828 -0.161747 2 H 0.373998 0.341360 -0.017148 -0.004120 0.009635 -0.000788 3 H 0.427209 -0.017148 0.399046 0.001755 -0.026754 -0.014423 4 H 0.405353 -0.004120 0.001755 0.421370 -0.027622 -0.008401 5 C -0.393828 0.009635 -0.026754 -0.027622 5.836684 0.405241 6 H -0.161747 -0.000788 -0.014423 -0.008401 0.405241 0.654030 7 C 0.105000 -0.008365 -0.023359 -0.011018 -0.232452 -0.017220 8 H -0.049370 -0.000590 -0.000261 -0.044154 -0.079263 -0.000045 9 C 0.021047 0.002537 0.003499 0.005250 0.075707 -0.054763 10 H 0.014137 0.000020 -0.000065 0.002271 -0.047465 -0.051744 11 H 0.011072 0.000671 -0.000550 0.000246 -0.030405 -0.003155 12 C -0.007031 0.000402 0.000115 0.001069 -0.000535 0.006548 13 H 0.001015 0.000096 0.000102 -0.000354 0.002338 -0.000214 14 H -0.000990 -0.000051 0.000064 -0.000291 -0.000009 0.001151 15 H 0.000414 0.000135 -0.000056 0.000455 -0.000337 0.000085 16 O 0.063518 -0.007597 0.018996 0.015003 -0.090980 -0.113061 17 O -0.012119 0.001939 -0.005848 -0.002786 -0.024702 -0.006617 18 H -0.001447 -0.000238 0.000216 -0.000208 0.002511 -0.002201 19 O -0.016969 0.007475 0.000161 -0.006359 0.127181 0.005718 20 O -0.001755 -0.000461 -0.000445 -0.003048 -0.011372 -0.006360 7 8 9 10 11 12 1 C 0.105000 -0.049370 0.021047 0.014137 0.011072 -0.007031 2 H -0.008365 -0.000590 0.002537 0.000020 0.000671 0.000402 3 H -0.023359 -0.000261 0.003499 -0.000065 -0.000550 0.000115 4 H -0.011018 -0.044154 0.005250 0.002271 0.000246 0.001069 5 C -0.232452 -0.079263 0.075707 -0.047465 -0.030405 -0.000535 6 H -0.017220 -0.000045 -0.054763 -0.051744 -0.003155 0.006548 7 C 5.711844 0.424305 -0.299542 -0.142761 0.018723 0.036197 8 H 0.424305 0.622207 -0.156558 -0.000225 -0.003006 0.003285 9 C -0.299542 -0.156558 7.082289 0.183913 0.015369 -0.270564 10 H -0.142761 -0.000225 0.183913 0.755922 0.022886 -0.129985 11 H 0.018723 -0.003006 0.015369 0.022886 0.544928 0.010482 12 C 0.036197 0.003285 -0.270564 -0.129985 0.010482 6.044247 13 H -0.006766 0.004733 0.006460 -0.009302 -0.000881 0.340963 14 H 0.007291 0.001943 -0.051176 -0.043103 -0.005268 0.467745 15 H 0.000670 -0.007446 -0.021441 0.003375 0.001099 0.404204 16 O 0.023680 0.036425 -0.017832 0.013295 0.026061 0.010205 17 O -0.020564 -0.006864 -0.011373 0.005892 0.146350 -0.010042 18 H -0.053863 0.002809 0.038376 0.005431 -0.000119 0.007758 19 O -0.220384 -0.085666 0.030245 0.064216 0.000827 -0.001467 20 O -0.049027 0.009903 -0.011942 -0.016664 0.000184 -0.010489 13 14 15 16 17 18 1 C 0.001015 -0.000990 0.000414 0.063518 -0.012119 -0.001447 2 H 0.000096 -0.000051 0.000135 -0.007597 0.001939 -0.000238 3 H 0.000102 0.000064 -0.000056 0.018996 -0.005848 0.000216 4 H -0.000354 -0.000291 0.000455 0.015003 -0.002786 -0.000208 5 C 0.002338 -0.000009 -0.000337 -0.090980 -0.024702 0.002511 6 H -0.000214 0.001151 0.000085 -0.113061 -0.006617 -0.002201 7 C -0.006766 0.007291 0.000670 0.023680 -0.020564 -0.053863 8 H 0.004733 0.001943 -0.007446 0.036425 -0.006864 0.002809 9 C 0.006460 -0.051176 -0.021441 -0.017832 -0.011373 0.038376 10 H -0.009302 -0.043103 0.003375 0.013295 0.005892 0.005431 11 H -0.000881 -0.005268 0.001099 0.026061 0.146350 -0.000119 12 C 0.340963 0.467745 0.404204 0.010205 -0.010042 0.007758 13 H 0.353311 0.001256 0.007171 0.003089 0.002034 -0.001117 14 H 0.001256 0.387352 -0.003632 0.001395 -0.001685 0.001074 15 H 0.007171 -0.003632 0.346038 -0.000532 -0.000054 0.001435 16 O 0.003089 0.001395 -0.000532 8.724234 -0.229417 0.000428 17 O 0.002034 -0.001685 -0.000054 -0.229417 8.588545 -0.000401 18 H -0.001117 0.001074 0.001435 0.000428 -0.000401 0.598978 19 O 0.004053 -0.003360 0.000706 -0.002575 0.005940 0.032465 20 O -0.003528 0.001268 0.003252 0.000333 -0.000267 0.190242 19 20 1 C -0.016969 -0.001755 2 H 0.007475 -0.000461 3 H 0.000161 -0.000445 4 H -0.006359 -0.003048 5 C 0.127181 -0.011372 6 H 0.005718 -0.006360 7 C -0.220384 -0.049027 8 H -0.085666 0.009903 9 C 0.030245 -0.011942 10 H 0.064216 -0.016664 11 H 0.000827 0.000184 12 C -0.001467 -0.010489 13 H 0.004053 -0.003528 14 H -0.003360 0.001268 15 H 0.000706 0.003252 16 O -0.002575 0.000333 17 O 0.005940 -0.000267 18 H 0.032465 0.190242 19 O 8.769640 -0.197821 20 O -0.197821 8.444868 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010517 -0.002064 0.005267 -0.001438 0.002602 -0.008230 2 H -0.002064 -0.000999 0.000379 0.000401 0.001649 -0.000262 3 H 0.005267 0.000379 0.004480 -0.001730 -0.003598 -0.003731 4 H -0.001438 0.000401 -0.001730 0.002259 0.000164 0.000397 5 C 0.002602 0.001649 -0.003598 0.000164 0.043973 -0.008309 6 H -0.008230 -0.000262 -0.003731 0.000397 -0.008309 0.020054 7 C -0.001719 0.001237 -0.001997 -0.000469 0.002607 0.016470 8 H 0.000378 -0.000304 0.000260 -0.000184 0.000678 -0.001810 9 C 0.000705 -0.000643 0.001565 0.000015 0.009357 -0.012792 10 H 0.000317 -0.000012 0.000119 0.000085 -0.006159 -0.007762 11 H -0.000501 -0.000042 0.000005 -0.000087 -0.000395 0.000249 12 C 0.000160 0.000056 0.000017 0.000111 -0.002643 -0.001304 13 H 0.000026 0.000001 0.000062 -0.000076 -0.000182 -0.000400 14 H 0.000016 -0.000004 0.000000 -0.000008 0.000865 0.000153 15 H 0.000069 0.000004 0.000013 0.000026 -0.000584 -0.000040 16 O 0.000454 -0.000075 0.000103 -0.000055 -0.001103 -0.000708 17 O -0.000214 -0.000002 -0.000012 0.000047 -0.001678 0.001944 18 H 0.000148 0.000011 0.000036 0.000009 0.000089 -0.000094 19 O 0.000443 0.000395 -0.000676 0.000150 -0.006215 -0.002518 20 O -0.000251 -0.000100 0.000060 -0.000072 0.000169 0.000034 7 8 9 10 11 12 1 C -0.001719 0.000378 0.000705 0.000317 -0.000501 0.000160 2 H 0.001237 -0.000304 -0.000643 -0.000012 -0.000042 0.000056 3 H -0.001997 0.000260 0.001565 0.000119 0.000005 0.000017 4 H -0.000469 -0.000184 0.000015 0.000085 -0.000087 0.000111 5 C 0.002607 0.000678 0.009357 -0.006159 -0.000395 -0.002643 6 H 0.016470 -0.001810 -0.012792 -0.007762 0.000249 -0.001304 7 C -0.036707 0.003975 -0.045348 -0.011546 0.003923 0.006195 8 H 0.003975 0.008282 -0.019171 0.001196 -0.000066 0.001659 9 C -0.045348 -0.019171 1.345046 -0.068500 -0.001159 -0.093548 10 H -0.011546 0.001196 -0.068500 0.001880 0.000107 0.001956 11 H 0.003923 -0.000066 -0.001159 0.000107 -0.013998 -0.000094 12 C 0.006195 0.001659 -0.093548 0.001956 -0.000094 -0.002991 13 H -0.002388 0.000720 -0.006596 0.000555 -0.000380 0.004404 14 H -0.002882 0.000064 0.004436 -0.008969 0.000241 0.002387 15 H 0.006299 -0.000128 -0.017194 0.002373 0.000031 0.023564 16 O 0.001408 -0.000418 0.005480 0.001695 -0.000142 -0.000223 17 O 0.003240 0.000077 -0.017371 -0.003849 0.004661 0.000873 18 H -0.001521 -0.000309 0.004506 -0.000559 0.000031 -0.000063 19 O -0.002962 0.002434 -0.036629 0.012704 0.000013 0.003014 20 O 0.002989 -0.000846 -0.004619 -0.000912 -0.000024 0.001299 13 14 15 16 17 18 1 C 0.000026 0.000016 0.000069 0.000454 -0.000214 0.000148 2 H 0.000001 -0.000004 0.000004 -0.000075 -0.000002 0.000011 3 H 0.000062 0.000000 0.000013 0.000103 -0.000012 0.000036 4 H -0.000076 -0.000008 0.000026 -0.000055 0.000047 0.000009 5 C -0.000182 0.000865 -0.000584 -0.001103 -0.001678 0.000089 6 H -0.000400 0.000153 -0.000040 -0.000708 0.001944 -0.000094 7 C -0.002388 -0.002882 0.006299 0.001408 0.003240 -0.001521 8 H 0.000720 0.000064 -0.000128 -0.000418 0.000077 -0.000309 9 C -0.006596 0.004436 -0.017194 0.005480 -0.017371 0.004506 10 H 0.000555 -0.008969 0.002373 0.001695 -0.003849 -0.000559 11 H -0.000380 0.000241 0.000031 -0.000142 0.004661 0.000031 12 C 0.004404 0.002387 0.023564 -0.000223 0.000873 -0.000063 13 H 0.013866 0.004001 -0.001848 0.000124 0.000003 -0.000034 14 H 0.004001 0.012205 -0.005082 -0.000338 0.000499 -0.000068 15 H -0.001848 -0.005082 0.039369 -0.000040 -0.000050 0.000107 16 O 0.000124 -0.000338 -0.000040 -0.004239 0.000916 -0.000015 17 O 0.000003 0.000499 -0.000050 0.000916 0.034043 -0.000015 18 H -0.000034 -0.000068 0.000107 -0.000015 -0.000015 -0.002123 19 O 0.000145 -0.000375 0.000161 0.000630 -0.000328 -0.000451 20 O -0.000069 -0.000065 0.000643 0.000012 -0.000067 0.003133 19 20 1 C 0.000443 -0.000251 2 H 0.000395 -0.000100 3 H -0.000676 0.000060 4 H 0.000150 -0.000072 5 C -0.006215 0.000169 6 H -0.002518 0.000034 7 C -0.002962 0.002989 8 H 0.002434 -0.000846 9 C -0.036629 -0.004619 10 H 0.012704 -0.000912 11 H 0.000013 -0.000024 12 C 0.003014 0.001299 13 H 0.000145 -0.000069 14 H -0.000375 -0.000065 15 H 0.000161 0.000643 16 O 0.000630 0.000012 17 O -0.000328 -0.000067 18 H -0.000451 0.003133 19 O 0.065544 0.002329 20 O 0.002329 -0.003033 Mulliken charges and spin densities: 1 2 1 C -1.129466 0.006685 2 H 0.301089 -0.000372 3 H 0.237748 0.000625 4 H 0.255587 -0.000456 5 C 0.506427 0.031289 6 H 0.367963 -0.008660 7 C 0.757612 -0.059193 8 H 0.327838 -0.003511 9 C -0.569500 1.047542 10 H 0.369956 -0.085279 11 H 0.244488 -0.007627 12 C -0.903109 -0.055170 13 H 0.295540 0.011934 14 H 0.239024 0.007074 15 H 0.264457 0.047695 16 O -0.474665 0.003467 17 O -0.417962 0.022719 18 H 0.177867 0.002820 19 O -0.514024 0.037809 20 O -0.336871 0.000609 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.335042 0.006483 5 C 0.874391 0.022629 7 C 1.085450 -0.062705 9 C -0.199543 0.962263 12 C -0.104088 0.011533 16 O -0.474665 0.003467 17 O -0.173473 0.015092 19 O -0.514024 0.037809 20 O -0.159004 0.003429 Electronic spatial extent (au): = 1387.3403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1983 Y= 1.4883 Z= -0.5196 Tot= 2.7051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1635 YY= -52.2121 ZZ= -53.6296 XY= -6.9501 XZ= 3.0599 YZ= -0.2917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8284 YY= 3.1230 ZZ= 1.7055 XY= -6.9501 XZ= 3.0599 YZ= -0.2917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.7516 YYY= 9.2450 ZZZ= -3.1905 XYY= 6.8301 XXY= -2.3101 XXZ= -11.8272 XZZ= -5.1809 YZZ= -0.8745 YYZ= -1.1098 XYZ= 0.2733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -852.5030 YYYY= -680.4084 ZZZZ= -150.3543 XXXY= -14.4646 XXXZ= 42.4562 YYYX= 17.5737 YYYZ= -6.3080 ZZZX= 7.2390 ZZZY= -1.4760 XXYY= -273.6302 XXZZ= -164.2133 YYZZ= -143.0882 XXYZ= 10.0237 YYXZ= -0.4789 ZZXY= 6.3288 N-N= 5.031235617570D+02 E-N=-2.173407410399D+03 KE= 4.949957322125D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00215 2.41360 0.86123 0.80509 2 H(1) 0.00009 0.38600 0.13773 0.12875 3 H(1) 0.00090 4.02195 1.43513 1.34158 4 H(1) -0.00005 -0.20728 -0.07396 -0.06914 5 C(13) 0.02070 23.27167 8.30391 7.76259 6 H(1) -0.00051 -2.29218 -0.81791 -0.76459 7 C(13) -0.01859 -20.89499 -7.45585 -6.96982 8 H(1) 0.00174 7.79646 2.78197 2.60062 9 C(13) 0.03354 37.70745 13.45496 12.57785 10 H(1) -0.01308 -58.45807 -20.85929 -19.49951 11 H(1) -0.00260 -11.62923 -4.14960 -3.87910 12 C(13) -0.02445 -27.48110 -9.80594 -9.16671 13 H(1) 0.01317 58.88038 21.00998 19.64038 14 H(1) 0.00299 13.37351 4.77200 4.46092 15 H(1) 0.03115 139.21791 49.67641 46.43810 16 O(17) 0.00548 -3.32288 -1.18569 -1.10839 17 O(17) 0.00426 -2.58293 -0.92165 -0.86157 18 H(1) -0.00007 -0.33427 -0.11928 -0.11150 19 O(17) 0.04180 -25.34087 -9.04225 -8.45280 20 O(17) 0.00002 -0.01112 -0.00397 -0.00371 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001316 0.004224 -0.002908 2 Atom -0.001363 0.003859 -0.002496 3 Atom 0.000481 0.001047 -0.001528 4 Atom -0.001046 0.001022 0.000024 5 Atom 0.041947 -0.010875 -0.031073 6 Atom -0.000117 0.001212 -0.001095 7 Atom -0.011075 0.011824 -0.000749 8 Atom -0.007355 0.004636 0.002718 9 Atom 0.951343 -0.411775 -0.539567 10 Atom -0.003868 -0.062548 0.066416 11 Atom 0.033798 -0.010896 -0.022902 12 Atom 0.016384 -0.007144 -0.009240 13 Atom -0.009984 -0.002931 0.012915 14 Atom -0.006201 0.013825 -0.007624 15 Atom 0.004016 -0.003204 -0.000812 16 Atom 0.002428 0.003763 -0.006190 17 Atom 0.140579 -0.065573 -0.075005 18 Atom 0.005078 0.000673 -0.005751 19 Atom -0.086069 0.198976 -0.112907 20 Atom 0.001352 0.008919 -0.010271 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005895 0.003200 -0.004822 2 Atom -0.001066 0.000337 -0.000953 3 Atom -0.002256 0.000029 -0.000642 4 Atom -0.002017 0.001283 -0.002328 5 Atom -0.032179 -0.007500 0.002200 6 Atom -0.006659 -0.004431 0.004242 7 Atom -0.010460 0.001101 -0.002037 8 Atom 0.000147 0.001433 -0.014362 9 Atom 0.446390 0.027008 0.005268 10 Atom 0.019191 0.010356 -0.020743 11 Atom 0.001389 -0.008066 0.002208 12 Atom -0.001423 -0.006129 0.011520 13 Atom 0.000437 0.001564 0.009956 14 Atom -0.005782 -0.000444 0.005126 15 Atom -0.004633 -0.010959 0.006595 16 Atom -0.011811 0.002994 0.000760 17 Atom -0.051483 0.001646 -0.004984 18 Atom 0.008024 0.002955 0.001461 19 Atom 0.052386 0.008935 0.043714 20 Atom 0.006401 0.003534 -0.003817 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -0.730 -0.261 -0.244 -0.4329 0.1769 0.8839 1 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 0.7537 0.6090 0.2472 Bcc 0.0105 1.405 0.501 0.469 -0.4945 0.7732 -0.3970 Baa -0.0027 -1.421 -0.507 -0.474 -0.1578 0.1175 0.9804 2 H(1) Bbb -0.0016 -0.829 -0.296 -0.276 0.9682 0.2137 0.1302 Bcc 0.0042 2.250 0.803 0.751 -0.1942 0.9698 -0.1475 Baa -0.0019 -1.040 -0.371 -0.347 0.4575 0.5020 0.7340 3 H(1) Bbb -0.0011 -0.610 -0.218 -0.204 -0.6062 -0.4279 0.6704 Bcc 0.0031 1.650 0.589 0.550 -0.6506 0.7516 -0.1085 Baa -0.0023 -1.226 -0.437 -0.409 0.7937 0.5891 0.1521 4 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 -0.4350 0.3747 0.8187 Bcc 0.0040 2.145 0.765 0.715 -0.4253 0.7160 -0.5536 Baa -0.0320 -4.293 -1.532 -1.432 0.1625 0.1460 0.9758 5 C(13) Bbb -0.0258 -3.468 -1.237 -1.157 0.4019 0.8934 -0.2006 Bcc 0.0578 7.761 2.769 2.589 0.9011 -0.4248 -0.0865 Baa -0.0062 -3.322 -1.185 -1.108 0.7820 0.5959 0.1826 6 H(1) Bbb -0.0043 -2.269 -0.809 -0.757 0.1606 -0.4757 0.8648 Bcc 0.0105 5.591 1.995 1.865 -0.6022 0.6469 0.4677 Baa -0.0151 -2.032 -0.725 -0.678 0.9326 0.3603 -0.0204 7 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 -0.0296 0.1327 0.9907 Bcc 0.0162 2.173 0.775 0.725 -0.3596 0.9234 -0.1344 Baa -0.0111 -5.908 -2.108 -1.971 -0.2967 0.6459 0.7034 8 H(1) Bbb -0.0070 -3.750 -1.338 -1.251 0.9544 0.2270 0.1941 Bcc 0.0181 9.658 3.446 3.222 -0.0343 0.7289 -0.6837 Baa -0.5461 -73.284 -26.150 -24.445 -0.2683 0.8756 0.4017 9 C(13) Bbb -0.5389 -72.309 -25.802 -24.120 0.1001 -0.3894 0.9156 Bcc 1.0850 145.593 51.951 48.565 0.9581 0.2858 0.0169 Baa -0.0720 -38.437 -13.715 -12.821 -0.2902 0.9430 0.1630 10 H(1) Bbb 0.0016 0.869 0.310 0.290 0.9516 0.3024 -0.0553 Bcc 0.0704 37.567 13.405 12.531 0.1014 -0.1390 0.9851 Baa -0.0244 -13.043 -4.654 -4.351 0.1392 -0.1732 0.9750 11 H(1) Bbb -0.0105 -5.604 -2.000 -1.869 0.0009 0.9846 0.1747 Bcc 0.0349 18.646 6.654 6.220 0.9903 0.0234 -0.1372 Baa -0.0201 -2.700 -0.963 -0.901 0.1003 -0.6544 0.7495 12 C(13) Bbb 0.0016 0.218 0.078 0.073 0.3195 0.7346 0.5986 Bcc 0.0185 2.482 0.886 0.828 0.9423 -0.1793 -0.2828 Baa -0.0101 -5.394 -1.925 -1.799 0.9913 0.0825 -0.1030 13 H(1) Bbb -0.0077 -4.107 -1.465 -1.370 -0.1188 0.8976 -0.4245 Bcc 0.0178 9.501 3.390 3.169 0.0574 0.4330 0.8995 Baa -0.0092 -4.918 -1.755 -1.640 -0.4521 -0.3003 0.8399 14 H(1) Bbb -0.0072 -3.855 -1.376 -1.286 0.8574 0.1133 0.5020 Bcc 0.0164 8.773 3.130 2.926 -0.2459 0.9471 0.2062 Baa -0.0106 -5.680 -2.027 -1.895 0.4581 -0.4127 0.7873 15 H(1) Bbb -0.0053 -2.847 -1.016 -0.950 0.5470 0.8290 0.1163 Bcc 0.0160 8.526 3.042 2.844 0.7007 -0.3774 -0.6055 Baa -0.0105 0.758 0.270 0.253 0.6328 0.5540 -0.5409 16 O(17) Bbb -0.0046 0.330 0.118 0.110 0.3493 0.4192 0.8380 Bcc 0.0150 -1.088 -0.388 -0.363 -0.6910 0.7193 -0.0717 Baa -0.0810 5.864 2.093 1.956 0.1773 0.7823 0.5972 17 O(17) Bbb -0.0717 5.189 1.851 1.731 -0.1466 -0.5790 0.8020 Bcc 0.1528 -11.053 -3.944 -3.687 0.9732 -0.2298 0.0121 Baa -0.0067 -3.555 -1.268 -1.186 -0.4014 0.2644 0.8769 18 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 -0.4702 0.7621 -0.4451 Bcc 0.0118 6.292 2.245 2.099 0.7860 0.5910 0.1816 Baa -0.1190 8.614 3.074 2.873 -0.0705 -0.1244 0.9897 19 O(17) Bbb -0.0953 6.899 2.462 2.301 0.9822 -0.1818 0.0471 Bcc 0.2144 -15.512 -5.535 -5.174 0.1741 0.9754 0.1350 Baa -0.0127 0.921 0.329 0.307 -0.3449 0.2610 0.9016 20 O(17) Bbb 0.0000 -0.003 -0.001 -0.001 0.8107 -0.4013 0.4263 Bcc 0.0127 -0.918 -0.328 -0.306 0.4731 0.8780 -0.0732 --------------------------------------------------------------------------------- 1\1\GINC-NODE148\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,1.4042629 377,-1.9387136504,0.5081358938\H,0.7341634657,-2.7278008668,0.17453147 85\H,2.4287026718,-2.207626211,0.2591005842\H,1.3213455109,-1.84852815 65,1.5917536296\C,1.0335588695,-0.6292236574,-0.1580096224\H,1.2075801 484,-0.6770980086,-1.234750523\C,-0.4400612135,-0.2433596331,0.1059692 061\H,-0.6295901268,-0.3516592332,1.1791514778\C,-0.8176428345,1.12460 34182,-0.338265806\H,-0.8666539093,1.2993482738,-1.4072211376\H,1.3036 520861,1.9561255,-0.3844191504\C,-1.3685598097,2.1279318766,0.60646117 96\H,-0.7906423781,2.1621613814,1.5336624726\H,-1.3937065919,3.1281995 774,0.176491814\H,-2.3952132048,1.8676911974,0.8966105394\O,1.89768111 66,0.3529420162,0.395841222\O,2.0846130865,1.4064473782,-0.5373391923\ H,-2.9441776583,-0.7276929641,-0.968753648\O,-1.1843277951,-1.24690148 87,-0.5908258247\O,-2.5476533713,-1.1411307493,-0.1951495932\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8338609\S2=0.755081\S2-1=0.\S2A=0.7 5002\RMSD=3.700e-09\RMSF=4.326e-06\Dipole=-0.8994646,0.5206571,-0.2292 138\Quadrupole=-2.9162691,1.4819701,1.434299,-5.6093586,1.9884203,-0.2 607146\PG=C01 [X(C5H11O4)]\\@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 3 days 11 hours 43 minutes 21.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 08:08:05 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-16ooh-15-1b43.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.4042629377,-1.9387136504,0.5081358938 H,0,0.7341634657,-2.7278008668,0.1745314785 H,0,2.4287026718,-2.207626211,0.2591005842 H,0,1.3213455109,-1.8485281565,1.5917536296 C,0,1.0335588695,-0.6292236574,-0.1580096224 H,0,1.2075801484,-0.6770980086,-1.234750523 C,0,-0.4400612135,-0.2433596331,0.1059692061 H,0,-0.6295901268,-0.3516592332,1.1791514778 C,0,-0.8176428345,1.1246034182,-0.338265806 H,0,-0.8666539093,1.2993482738,-1.4072211376 H,0,1.3036520861,1.9561255,-0.3844191504 C,0,-1.3685598097,2.1279318766,0.6064611796 H,0,-0.7906423781,2.1621613814,1.5336624726 H,0,-1.3937065919,3.1281995774,0.176491814 H,0,-2.3952132048,1.8676911974,0.8966105394 O,0,1.8976811166,0.3529420162,0.395841222 O,0,2.0846130865,1.4064473782,-0.5373391923 H,0,-2.9441776583,-0.7276929641,-0.968753648 O,0,-1.1843277951,-1.2469014887,-0.5908258247 O,0,-2.5476533713,-1.1411307493,-0.1951495932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5152 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.546 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4206 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0952 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.487 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4306 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4841 calculate D2E/DX2 analytically ! ! R13 R(11,17) 0.9672 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0931 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0981 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4197 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9626 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4235 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.3037 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5379 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.963 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6308 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.0794 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2903 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8971 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 111.9519 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.0979 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.3462 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.534 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.9178 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9146 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.874 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 103.7476 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.8632 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.5355 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 111.5749 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 117.0178 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 121.7354 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 120.1213 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.3987 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 112.2206 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.7943 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.5624 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 106.1158 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.481 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 109.6857 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 102.2095 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.1044 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.7148 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.9472 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 56.4785 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 176.3865 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.5335 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 176.9592 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -63.1328 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.3876 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -63.1867 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 56.7213 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 48.1401 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 171.061 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -66.8862 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 171.4453 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -65.6338 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 56.419 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -69.5066 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 53.4143 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 175.4671 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 152.8054 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 33.5759 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -85.9689 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 70.0245 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -122.0975 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -168.1054 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -0.2274 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -47.6864 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 120.1916 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 168.5953 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 54.0114 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -67.183 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 45.9313 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 167.8974 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -71.955 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -146.5595 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -24.5933 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 95.5543 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 83.2708 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 105.0305 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 6 0 1.404263 -1.938714 0.508136 2 1 0 0.734163 -2.727801 0.174531 3 1 0 2.428703 -2.207626 0.259101 4 1 0 1.321346 -1.848528 1.591754 5 6 0 1.033559 -0.629224 -0.158010 6 1 0 1.207580 -0.677098 -1.234751 7 6 0 -0.440061 -0.243360 0.105969 8 1 0 -0.629590 -0.351659 1.179151 9 6 0 -0.817643 1.124603 -0.338266 10 1 0 -0.866654 1.299348 -1.407221 11 1 0 1.303652 1.956125 -0.384419 12 6 0 -1.368560 2.127932 0.606461 13 1 0 -0.790642 2.162161 1.533662 14 1 0 -1.393707 3.128200 0.176492 15 1 0 -2.395213 1.867691 0.896611 16 8 0 1.897681 0.352942 0.395841 17 8 0 2.084613 1.406447 -0.537339 18 1 0 -2.944178 -0.727693 -0.968754 19 8 0 -1.184328 -1.246901 -0.590826 20 8 0 -2.547653 -1.141131 -0.195150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087651 0.000000 3 H 1.088030 1.774598 0.000000 4 H 1.090521 1.768169 1.769507 0.000000 5 C 1.515234 2.145751 2.147501 2.152021 0.000000 6 H 2.160558 2.532900 2.462772 3.061751 1.091763 7 C 2.537222 2.748809 3.480172 2.808322 1.546005 8 H 2.665626 2.918070 3.693814 2.493393 2.152001 9 C 3.877779 4.184744 4.690348 4.140019 2.556433 10 H 4.394394 4.613295 5.092629 4.867270 2.981732 11 H 3.997068 4.751411 4.360812 4.287302 2.609261 12 C 4.922989 5.309063 5.773814 4.900880 3.735839 13 H 4.763034 5.299434 5.575279 4.533155 3.739157 14 H 5.797606 6.230616 6.564196 5.843141 4.485726 15 H 5.392184 5.606509 6.347030 5.301539 4.370731 16 O 2.346861 3.300565 2.618624 2.570766 1.420601 17 O 3.570154 4.407095 3.716752 3.963645 2.322189 18 H 4.749390 4.340245 5.706634 5.099721 4.060713 19 O 2.896053 2.541544 3.833974 3.376982 2.342622 20 O 4.092480 3.663947 5.109587 4.320022 3.617804 6 7 8 9 10 6 H 0.000000 7 C 2.168036 0.000000 8 H 3.050906 1.095158 0.000000 9 C 2.855055 1.487022 2.125387 0.000000 10 H 2.870284 2.202652 3.077556 1.084252 0.000000 11 H 2.768783 2.849342 3.392352 2.278914 2.487510 12 C 4.230219 2.595308 2.649985 1.484145 2.234586 13 H 4.440540 2.819175 2.543798 2.140414 3.065782 14 H 4.820642 3.504543 3.701164 2.147376 2.476011 15 H 4.898854 2.984002 2.850047 2.136780 2.822614 16 O 2.048427 2.429947 2.738090 2.916738 3.433405 17 O 2.365741 3.083778 3.661172 2.922697 3.078659 18 H 4.160578 2.767708 3.179971 2.889752 2.935516 19 O 2.541759 1.430578 2.059615 2.412940 2.692732 20 O 3.924013 2.310543 2.488159 2.854290 3.201689 11 12 13 14 15 11 H 0.000000 12 C 2.855184 0.000000 13 H 2.847377 1.093098 0.000000 14 H 2.994014 1.089055 1.771674 0.000000 15 H 3.915413 1.098148 1.751341 1.763652 0.000000 16 O 1.879328 3.723343 3.434384 4.310847 4.579757 17 O 0.967177 3.708534 3.623154 3.946225 4.726288 18 H 5.058496 3.621942 4.387603 4.310853 3.242987 19 O 4.061038 3.585657 4.036106 4.446811 3.657786 20 O 4.945844 3.566456 4.121604 4.438118 3.204401 16 17 18 19 20 16 O 0.000000 17 O 1.419733 0.000000 18 H 5.145239 5.479910 0.000000 19 O 3.609957 4.210593 1.873360 0.000000 20 O 4.726788 5.297654 0.962614 1.423518 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285609 -2.027319 0.511267 2 1 0 0.542435 -2.767335 0.223080 3 1 0 2.274497 -2.381148 0.227163 4 1 0 1.255716 -1.909763 1.595021 5 6 0 0.990645 -0.705860 -0.168937 6 1 0 1.114879 -0.788310 -1.250470 7 6 0 -0.435880 -0.199680 0.145610 8 1 0 -0.587915 -0.271729 1.227768 9 6 0 -0.723777 1.184926 -0.313974 10 1 0 -0.803968 1.342134 -1.383768 11 1 0 1.452181 1.845156 -0.464820 12 6 0 -1.154310 2.246872 0.629212 13 1 0 -0.536940 2.253386 1.531251 14 1 0 -1.119298 3.237429 0.177978 15 1 0 -2.185024 2.074279 0.966508 16 8 0 1.951444 0.215553 0.327018 17 8 0 2.180659 1.232606 -0.636676 18 1 0 -3.013233 -0.505462 -0.815617 19 8 0 -1.284988 -1.154655 -0.497499 20 8 0 -2.617996 -0.933788 -0.049490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8827820 1.2891077 0.8522851 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 503.1352430674 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 = 503.1235617570 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1b43.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 = 0.7551 S= 0.5025 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) = -497.833860928 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.77024420D+02 **** Warning!!: The largest beta MO coefficient is 0.88775899D+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= 6.45D+01 1.08D+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= 8.07D+00 2.76D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.03D-01 9.19D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.50D-03 8.98D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-04 9.65D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-06 9.10D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-08 9.26D-06. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-10 8.17D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-12 8.52D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.03D-14 1.09D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.26D-15 3.84D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.59D-15 4.67D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.03D-15 4.85D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.43D-15 Solved reduced A of dimension 488 with 63 vectors. Isotropic polarizability for W= 0.000000 84.74 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 -- -19.32272 -19.31839 -19.31554 -19.30963 -10.35130 Alpha occ. eigenvalues -- -10.35086 -10.31452 -10.29759 -10.27969 -1.24653 Alpha occ. eigenvalues -- -1.23950 -1.03740 -1.01419 -0.90183 -0.85429 Alpha occ. eigenvalues -- -0.79436 -0.71439 -0.68716 -0.65860 -0.62478 Alpha occ. eigenvalues -- -0.58915 -0.57821 -0.55602 -0.53401 -0.52662 Alpha occ. eigenvalues -- -0.51810 -0.51470 -0.49003 -0.47667 -0.46760 Alpha occ. eigenvalues -- -0.44521 -0.43870 -0.40146 -0.38726 -0.37410 Alpha occ. eigenvalues -- -0.36491 -0.29579 Alpha virt. eigenvalues -- 0.02460 0.03568 0.03742 0.03978 0.05254 Alpha virt. eigenvalues -- 0.05538 0.05878 0.06080 0.06629 0.07654 Alpha virt. eigenvalues -- 0.08005 0.09313 0.09839 0.10224 0.11150 Alpha virt. eigenvalues -- 0.11520 0.11641 0.12000 0.12161 0.12886 Alpha virt. eigenvalues -- 0.13388 0.13417 0.14185 0.14214 0.15036 Alpha virt. eigenvalues -- 0.15055 0.15838 0.16509 0.17119 0.17601 Alpha virt. eigenvalues -- 0.18161 0.18765 0.19356 0.19890 0.20142 Alpha virt. eigenvalues -- 0.21118 0.21807 0.22329 0.23053 0.23277 Alpha virt. eigenvalues -- 0.23514 0.24142 0.24390 0.25011 0.25362 Alpha virt. eigenvalues -- 0.25713 0.26232 0.26638 0.27162 0.27392 Alpha virt. eigenvalues -- 0.28133 0.28162 0.28633 0.29697 0.30261 Alpha virt. eigenvalues -- 0.31217 0.31474 0.32073 0.32572 0.33156 Alpha virt. eigenvalues -- 0.33913 0.34356 0.34978 0.35363 0.35735 Alpha virt. eigenvalues -- 0.36478 0.36826 0.37366 0.37864 0.38448 Alpha virt. eigenvalues -- 0.38711 0.39003 0.39565 0.39888 0.40371 Alpha virt. eigenvalues -- 0.40836 0.41300 0.41669 0.41742 0.42640 Alpha virt. eigenvalues -- 0.42948 0.43300 0.43938 0.44255 0.44444 Alpha virt. eigenvalues -- 0.45317 0.45436 0.45903 0.46362 0.47101 Alpha virt. eigenvalues -- 0.47569 0.47968 0.48907 0.49167 0.50182 Alpha virt. eigenvalues -- 0.50501 0.51144 0.51430 0.51793 0.52116 Alpha virt. eigenvalues -- 0.52757 0.53371 0.53692 0.54473 0.54704 Alpha virt. eigenvalues -- 0.55098 0.56419 0.56882 0.57794 0.58308 Alpha virt. eigenvalues -- 0.58534 0.59321 0.59875 0.60701 0.60915 Alpha virt. eigenvalues -- 0.61397 0.62196 0.63162 0.63366 0.63844 Alpha virt. eigenvalues -- 0.64687 0.65588 0.66744 0.68023 0.68733 Alpha virt. eigenvalues -- 0.69809 0.70845 0.71898 0.72632 0.72910 Alpha virt. eigenvalues -- 0.73506 0.74173 0.75911 0.76438 0.77022 Alpha virt. eigenvalues -- 0.77334 0.77852 0.78375 0.79150 0.79475 Alpha virt. eigenvalues -- 0.80197 0.80915 0.81767 0.82103 0.83048 Alpha virt. eigenvalues -- 0.83464 0.83610 0.84576 0.84881 0.86023 Alpha virt. eigenvalues -- 0.86458 0.86510 0.87280 0.88160 0.89171 Alpha virt. eigenvalues -- 0.89631 0.90124 0.90996 0.91387 0.92327 Alpha virt. eigenvalues -- 0.93267 0.93793 0.94111 0.95328 0.95396 Alpha virt. eigenvalues -- 0.95680 0.96255 0.97209 0.97394 0.98227 Alpha virt. eigenvalues -- 0.98827 0.99238 0.99834 1.00195 1.00712 Alpha virt. eigenvalues -- 1.01370 1.01921 1.02486 1.03633 1.04398 Alpha virt. eigenvalues -- 1.04614 1.05232 1.05646 1.06821 1.07507 Alpha virt. eigenvalues -- 1.08391 1.08997 1.09761 1.10541 1.11300 Alpha virt. eigenvalues -- 1.11783 1.12815 1.13392 1.14281 1.15245 Alpha virt. eigenvalues -- 1.15772 1.16372 1.16726 1.17189 1.18537 Alpha virt. eigenvalues -- 1.18937 1.19871 1.20387 1.21248 1.22043 Alpha virt. eigenvalues -- 1.22243 1.23768 1.24117 1.24528 1.25392 Alpha virt. eigenvalues -- 1.25982 1.26979 1.28720 1.28892 1.30004 Alpha virt. eigenvalues -- 1.30639 1.31476 1.31941 1.32472 1.33768 Alpha virt. eigenvalues -- 1.34302 1.34610 1.34973 1.36203 1.36697 Alpha virt. eigenvalues -- 1.37379 1.37814 1.38475 1.39677 1.40088 Alpha virt. eigenvalues -- 1.41264 1.42261 1.43465 1.43740 1.44339 Alpha virt. eigenvalues -- 1.45948 1.46740 1.47017 1.47623 1.48702 Alpha virt. eigenvalues -- 1.49029 1.49425 1.51316 1.52961 1.53506 Alpha virt. eigenvalues -- 1.53833 1.54709 1.55432 1.55931 1.56667 Alpha virt. eigenvalues -- 1.57203 1.57954 1.58872 1.59267 1.59525 Alpha virt. eigenvalues -- 1.60158 1.60989 1.61814 1.62401 1.63342 Alpha virt. eigenvalues -- 1.63992 1.64485 1.65130 1.65308 1.67290 Alpha virt. eigenvalues -- 1.68053 1.69061 1.69901 1.70968 1.72067 Alpha virt. eigenvalues -- 1.73255 1.73488 1.73958 1.74353 1.74995 Alpha virt. eigenvalues -- 1.76842 1.77183 1.78184 1.78343 1.79378 Alpha virt. eigenvalues -- 1.80766 1.81430 1.81725 1.83062 1.83855 Alpha virt. eigenvalues -- 1.84902 1.85905 1.87082 1.87728 1.89023 Alpha virt. eigenvalues -- 1.89228 1.90023 1.92049 1.92491 1.93290 Alpha virt. eigenvalues -- 1.93504 1.94400 1.95596 1.97206 1.97942 Alpha virt. eigenvalues -- 1.98868 2.00275 2.01411 2.02844 2.03690 Alpha virt. eigenvalues -- 2.05764 2.07619 2.08778 2.09009 2.10439 Alpha virt. eigenvalues -- 2.10486 2.11370 2.11953 2.13305 2.14381 Alpha virt. eigenvalues -- 2.15066 2.15456 2.18082 2.18718 2.19338 Alpha virt. eigenvalues -- 2.21461 2.22112 2.22960 2.23709 2.25703 Alpha virt. eigenvalues -- 2.28157 2.28529 2.30116 2.30925 2.31651 Alpha virt. eigenvalues -- 2.32415 2.33956 2.34860 2.35919 2.37320 Alpha virt. eigenvalues -- 2.39593 2.40562 2.40836 2.42618 2.43370 Alpha virt. eigenvalues -- 2.45449 2.47243 2.48350 2.49615 2.49723 Alpha virt. eigenvalues -- 2.52283 2.53853 2.55088 2.56010 2.58703 Alpha virt. eigenvalues -- 2.60935 2.62059 2.64361 2.66682 2.67542 Alpha virt. eigenvalues -- 2.68106 2.70711 2.72340 2.73438 2.73706 Alpha virt. eigenvalues -- 2.75704 2.77741 2.79600 2.80332 2.81461 Alpha virt. eigenvalues -- 2.84464 2.84776 2.86993 2.88257 2.89681 Alpha virt. eigenvalues -- 2.92896 2.94584 2.96146 2.99072 3.00833 Alpha virt. eigenvalues -- 3.03375 3.03818 3.05612 3.06989 3.09128 Alpha virt. eigenvalues -- 3.12291 3.13791 3.15540 3.16931 3.19353 Alpha virt. eigenvalues -- 3.21107 3.22932 3.23646 3.24840 3.25799 Alpha virt. eigenvalues -- 3.27516 3.29084 3.30666 3.32040 3.33184 Alpha virt. eigenvalues -- 3.34179 3.37038 3.38634 3.40067 3.40334 Alpha virt. eigenvalues -- 3.43131 3.43895 3.45181 3.46307 3.47996 Alpha virt. eigenvalues -- 3.49188 3.49432 3.50915 3.51720 3.52783 Alpha virt. eigenvalues -- 3.54738 3.55156 3.56633 3.58486 3.59857 Alpha virt. eigenvalues -- 3.60703 3.62265 3.62766 3.63811 3.65448 Alpha virt. eigenvalues -- 3.67112 3.67462 3.70159 3.71120 3.72651 Alpha virt. eigenvalues -- 3.73169 3.75353 3.76045 3.78863 3.79481 Alpha virt. eigenvalues -- 3.80177 3.82376 3.82926 3.83885 3.85458 Alpha virt. eigenvalues -- 3.86863 3.87614 3.90270 3.91792 3.93026 Alpha virt. eigenvalues -- 3.94176 3.94917 3.96702 3.98337 3.99096 Alpha virt. eigenvalues -- 4.01164 4.02519 4.02758 4.04824 4.06083 Alpha virt. eigenvalues -- 4.06557 4.07603 4.09770 4.10621 4.11193 Alpha virt. eigenvalues -- 4.13751 4.14586 4.15248 4.16635 4.18205 Alpha virt. eigenvalues -- 4.19157 4.19420 4.22227 4.22877 4.23655 Alpha virt. eigenvalues -- 4.26468 4.27132 4.29259 4.30846 4.32497 Alpha virt. eigenvalues -- 4.33389 4.33901 4.34177 4.36264 4.38520 Alpha virt. eigenvalues -- 4.39424 4.40121 4.42473 4.43880 4.45875 Alpha virt. eigenvalues -- 4.46585 4.49609 4.50869 4.51990 4.54101 Alpha virt. eigenvalues -- 4.55087 4.56605 4.57378 4.59288 4.59630 Alpha virt. eigenvalues -- 4.62071 4.62228 4.64114 4.64791 4.65959 Alpha virt. eigenvalues -- 4.68671 4.70027 4.73580 4.74058 4.75250 Alpha virt. eigenvalues -- 4.78515 4.80739 4.83335 4.84223 4.86256 Alpha virt. eigenvalues -- 4.88187 4.89855 4.90093 4.92805 4.94823 Alpha virt. eigenvalues -- 4.96019 4.96616 4.96898 4.98953 4.99692 Alpha virt. eigenvalues -- 5.02772 5.04598 5.06092 5.07856 5.08550 Alpha virt. eigenvalues -- 5.10181 5.11659 5.12890 5.13288 5.14073 Alpha virt. eigenvalues -- 5.15312 5.16956 5.19163 5.21338 5.23688 Alpha virt. eigenvalues -- 5.24359 5.25548 5.26314 5.27416 5.29631 Alpha virt. eigenvalues -- 5.32400 5.33054 5.34153 5.38164 5.39268 Alpha virt. eigenvalues -- 5.43492 5.47686 5.48696 5.51427 5.54922 Alpha virt. eigenvalues -- 5.55665 5.58590 5.61702 5.64211 5.66853 Alpha virt. eigenvalues -- 5.70799 5.71787 5.74646 5.84786 5.85981 Alpha virt. eigenvalues -- 5.91015 5.92417 5.95220 5.95711 5.97378 Alpha virt. eigenvalues -- 6.00323 6.05347 6.06735 6.08705 6.15658 Alpha virt. eigenvalues -- 6.16120 6.28738 6.30027 6.32721 6.33562 Alpha virt. eigenvalues -- 6.37581 6.40758 6.46179 6.47969 6.49245 Alpha virt. eigenvalues -- 6.50546 6.53930 6.54897 6.56723 6.57415 Alpha virt. eigenvalues -- 6.60337 6.63753 6.66110 6.70226 6.71766 Alpha virt. eigenvalues -- 6.75268 6.77469 6.78952 6.81392 6.89992 Alpha virt. eigenvalues -- 6.92657 6.93118 6.94006 6.96720 6.97701 Alpha virt. eigenvalues -- 6.99380 7.02353 7.02518 7.06355 7.06849 Alpha virt. eigenvalues -- 7.08917 7.10154 7.12596 7.17912 7.19497 Alpha virt. eigenvalues -- 7.27872 7.30544 7.34335 7.40104 7.43990 Alpha virt. eigenvalues -- 7.47125 7.58870 7.64613 7.74549 7.76855 Alpha virt. eigenvalues -- 7.82281 7.83789 8.21526 8.23495 8.37348 Alpha virt. eigenvalues -- 8.38283 14.89395 15.26617 15.54968 15.63671 Alpha virt. eigenvalues -- 16.73127 17.24322 17.69284 18.24177 19.11687 Beta occ. eigenvalues -- -19.32139 -19.31837 -19.31559 -19.30880 -10.35206 Beta occ. eigenvalues -- -10.35020 -10.30376 -10.29820 -10.27963 -1.24471 Beta occ. eigenvalues -- -1.23846 -1.03529 -1.01253 -0.88347 -0.85166 Beta occ. eigenvalues -- -0.79108 -0.70524 -0.67550 -0.65690 -0.62335 Beta occ. eigenvalues -- -0.58215 -0.57392 -0.55283 -0.53129 -0.52296 Beta occ. eigenvalues -- -0.51203 -0.50315 -0.48793 -0.47603 -0.46220 Beta occ. eigenvalues -- -0.44299 -0.43637 -0.40046 -0.38406 -0.36781 Beta occ. eigenvalues -- -0.36228 Beta virt. eigenvalues -- -0.01084 0.02654 0.03761 0.03824 0.04096 Beta virt. eigenvalues -- 0.05391 0.05637 0.06032 0.06135 0.06906 Beta virt. eigenvalues -- 0.07739 0.08154 0.09423 0.09925 0.10354 Beta virt. eigenvalues -- 0.11328 0.11643 0.11754 0.12126 0.12285 Beta virt. eigenvalues -- 0.13073 0.13494 0.13554 0.14234 0.14347 Beta virt. eigenvalues -- 0.15129 0.15216 0.15989 0.16573 0.17260 Beta virt. eigenvalues -- 0.17774 0.18279 0.18934 0.19493 0.20098 Beta virt. eigenvalues -- 0.20257 0.21277 0.22030 0.22384 0.23172 Beta virt. eigenvalues -- 0.23410 0.23798 0.24220 0.24632 0.25147 Beta virt. eigenvalues -- 0.25440 0.26001 0.26460 0.26899 0.27293 Beta virt. eigenvalues -- 0.27546 0.28289 0.28383 0.28817 0.29856 Beta virt. eigenvalues -- 0.30490 0.31327 0.31503 0.32121 0.32798 Beta virt. eigenvalues -- 0.33313 0.34106 0.34525 0.35118 0.35415 Beta virt. eigenvalues -- 0.35822 0.36617 0.37097 0.37737 0.38007 Beta virt. eigenvalues -- 0.38715 0.38975 0.39243 0.39657 0.40119 Beta virt. eigenvalues -- 0.40486 0.40980 0.41404 0.41780 0.41859 Beta virt. eigenvalues -- 0.42702 0.43061 0.43434 0.44048 0.44417 Beta virt. eigenvalues -- 0.44643 0.45486 0.45768 0.45991 0.46458 Beta virt. eigenvalues -- 0.47225 0.47735 0.48019 0.49123 0.49295 Beta virt. eigenvalues -- 0.50350 0.50663 0.51221 0.51444 0.51884 Beta virt. eigenvalues -- 0.52219 0.52946 0.53538 0.53854 0.54549 Beta virt. eigenvalues -- 0.54957 0.55331 0.56586 0.56985 0.57979 Beta virt. eigenvalues -- 0.58466 0.58632 0.59425 0.60012 0.60774 Beta virt. eigenvalues -- 0.60941 0.61508 0.62277 0.63434 0.63460 Beta virt. eigenvalues -- 0.64067 0.64760 0.65612 0.66770 0.68057 Beta virt. eigenvalues -- 0.68808 0.69980 0.70915 0.72037 0.72678 Beta virt. eigenvalues -- 0.73009 0.73682 0.74326 0.76027 0.76589 Beta virt. eigenvalues -- 0.77148 0.77438 0.77947 0.78429 0.79279 Beta virt. eigenvalues -- 0.79521 0.80288 0.80950 0.81943 0.82217 Beta virt. eigenvalues -- 0.83091 0.83534 0.83736 0.84660 0.85115 Beta virt. eigenvalues -- 0.86108 0.86473 0.86613 0.87305 0.88297 Beta virt. eigenvalues -- 0.89230 0.89700 0.90269 0.91033 0.91431 Beta virt. eigenvalues -- 0.92352 0.93365 0.93898 0.94128 0.95425 Beta virt. eigenvalues -- 0.95610 0.95780 0.96375 0.97318 0.97597 Beta virt. eigenvalues -- 0.98355 0.98865 0.99319 0.99854 1.00201 Beta virt. eigenvalues -- 1.00896 1.01650 1.01981 1.02571 1.03648 Beta virt. eigenvalues -- 1.04563 1.04678 1.05242 1.05776 1.06922 Beta virt. eigenvalues -- 1.07581 1.08528 1.09061 1.09916 1.10552 Beta virt. eigenvalues -- 1.11431 1.11784 1.12884 1.13429 1.14399 Beta virt. eigenvalues -- 1.15324 1.15852 1.16458 1.16859 1.17219 Beta virt. eigenvalues -- 1.18538 1.18955 1.19925 1.20445 1.21334 Beta virt. eigenvalues -- 1.22247 1.22269 1.23781 1.24189 1.24595 Beta virt. eigenvalues -- 1.25608 1.26091 1.27140 1.28747 1.29115 Beta virt. eigenvalues -- 1.30031 1.30641 1.31524 1.32066 1.32509 Beta virt. eigenvalues -- 1.33931 1.34324 1.34715 1.35056 1.36240 Beta virt. eigenvalues -- 1.36942 1.37564 1.37949 1.38556 1.39790 Beta virt. eigenvalues -- 1.40207 1.41383 1.42338 1.43618 1.43811 Beta virt. eigenvalues -- 1.44374 1.46151 1.46847 1.47319 1.47738 Beta virt. eigenvalues -- 1.48726 1.49184 1.49421 1.51333 1.53073 Beta virt. eigenvalues -- 1.53561 1.53962 1.54865 1.55443 1.55997 Beta virt. eigenvalues -- 1.56842 1.57420 1.58009 1.59027 1.59319 Beta virt. eigenvalues -- 1.59753 1.60214 1.61356 1.62024 1.62486 Beta virt. eigenvalues -- 1.63538 1.64217 1.64688 1.65344 1.65481 Beta virt. eigenvalues -- 1.67376 1.68197 1.69185 1.70097 1.71127 Beta virt. eigenvalues -- 1.72166 1.73376 1.73545 1.74153 1.74501 Beta virt. eigenvalues -- 1.75249 1.76915 1.77482 1.78356 1.78671 Beta virt. eigenvalues -- 1.79518 1.81051 1.81629 1.81859 1.83254 Beta virt. eigenvalues -- 1.83948 1.85132 1.86043 1.87233 1.87904 Beta virt. eigenvalues -- 1.89184 1.89477 1.90182 1.92210 1.92645 Beta virt. eigenvalues -- 1.93557 1.93683 1.94563 1.95805 1.97396 Beta virt. eigenvalues -- 1.98133 1.99038 2.00399 2.01816 2.03294 Beta virt. eigenvalues -- 2.03778 2.06045 2.07905 2.08947 2.09183 Beta virt. eigenvalues -- 2.10487 2.10591 2.11633 2.12031 2.13376 Beta virt. eigenvalues -- 2.14790 2.15168 2.15539 2.18162 2.18943 Beta virt. eigenvalues -- 2.19408 2.21561 2.22299 2.23301 2.23893 Beta virt. eigenvalues -- 2.25958 2.28433 2.28731 2.30252 2.31171 Beta virt. eigenvalues -- 2.31751 2.32634 2.34039 2.35149 2.36008 Beta virt. eigenvalues -- 2.37484 2.39729 2.40737 2.41067 2.42811 Beta virt. eigenvalues -- 2.43502 2.45543 2.47520 2.48729 2.49736 Beta virt. eigenvalues -- 2.49986 2.52477 2.54001 2.55227 2.56072 Beta virt. eigenvalues -- 2.59041 2.61101 2.62270 2.64433 2.66956 Beta virt. eigenvalues -- 2.67725 2.68254 2.70776 2.72497 2.73557 Beta virt. eigenvalues -- 2.73766 2.75823 2.77976 2.79843 2.80402 Beta virt. eigenvalues -- 2.81644 2.84735 2.85082 2.87168 2.88463 Beta virt. eigenvalues -- 2.89822 2.93305 2.94800 2.96362 2.99217 Beta virt. eigenvalues -- 3.01116 3.03610 3.04046 3.05825 3.07143 Beta virt. eigenvalues -- 3.09510 3.12481 3.14115 3.16115 3.17098 Beta virt. eigenvalues -- 3.20086 3.21524 3.23108 3.23943 3.25069 Beta virt. eigenvalues -- 3.26019 3.28251 3.29271 3.31371 3.32272 Beta virt. eigenvalues -- 3.33648 3.34735 3.37553 3.39053 3.40326 Beta virt. eigenvalues -- 3.40797 3.43270 3.44238 3.45578 3.46727 Beta virt. eigenvalues -- 3.48323 3.49415 3.50241 3.51317 3.52186 Beta virt. eigenvalues -- 3.53415 3.55466 3.55983 3.56917 3.59153 Beta virt. eigenvalues -- 3.60406 3.61244 3.62630 3.63582 3.64209 Beta virt. eigenvalues -- 3.66348 3.67388 3.67685 3.70832 3.71477 Beta virt. eigenvalues -- 3.73285 3.73677 3.75755 3.76314 3.79321 Beta virt. eigenvalues -- 3.80193 3.80573 3.83016 3.83743 3.84403 Beta virt. eigenvalues -- 3.86315 3.87254 3.87918 3.90681 3.92092 Beta virt. eigenvalues -- 3.93558 3.94596 3.95438 3.97001 3.98822 Beta virt. eigenvalues -- 3.99570 4.01422 4.02986 4.03616 4.05066 Beta virt. eigenvalues -- 4.06391 4.07213 4.07766 4.10031 4.10796 Beta virt. eigenvalues -- 4.11572 4.14103 4.14685 4.15864 4.16939 Beta virt. eigenvalues -- 4.18472 4.19546 4.19745 4.22483 4.23182 Beta virt. eigenvalues -- 4.23961 4.26888 4.27425 4.29494 4.31222 Beta virt. eigenvalues -- 4.32745 4.33708 4.34321 4.34416 4.36648 Beta virt. eigenvalues -- 4.38870 4.39717 4.40549 4.42633 4.44102 Beta virt. eigenvalues -- 4.46005 4.46780 4.50001 4.51373 4.52294 Beta virt. eigenvalues -- 4.54387 4.55618 4.56947 4.57607 4.59472 Beta virt. eigenvalues -- 4.59777 4.62322 4.62806 4.64433 4.65065 Beta virt. eigenvalues -- 4.66503 4.68874 4.70175 4.73849 4.74244 Beta virt. eigenvalues -- 4.75449 4.78814 4.80946 4.83667 4.84513 Beta virt. eigenvalues -- 4.86376 4.88361 4.90193 4.90480 4.93033 Beta virt. eigenvalues -- 4.95102 4.96163 4.97081 4.97514 4.99183 Beta virt. eigenvalues -- 5.00094 5.02970 5.04760 5.06449 5.07954 Beta virt. eigenvalues -- 5.08835 5.10232 5.12032 5.13149 5.13459 Beta virt. eigenvalues -- 5.14220 5.15941 5.17186 5.19324 5.21475 Beta virt. eigenvalues -- 5.23839 5.24578 5.25769 5.26711 5.27600 Beta virt. eigenvalues -- 5.29787 5.32565 5.33307 5.34487 5.38260 Beta virt. eigenvalues -- 5.39503 5.43607 5.47876 5.48929 5.51749 Beta virt. eigenvalues -- 5.55342 5.55951 5.58805 5.61823 5.64359 Beta virt. eigenvalues -- 5.66979 5.70925 5.71947 5.75037 5.85025 Beta virt. eigenvalues -- 5.86040 5.91262 5.92856 5.95270 5.95816 Beta virt. eigenvalues -- 5.97515 6.00462 6.05521 6.07099 6.09050 Beta virt. eigenvalues -- 6.15722 6.16196 6.28812 6.30091 6.32776 Beta virt. eigenvalues -- 6.33665 6.37853 6.40995 6.46290 6.48026 Beta virt. eigenvalues -- 6.49295 6.50648 6.53982 6.55129 6.56850 Beta virt. eigenvalues -- 6.57539 6.60373 6.63910 6.66164 6.70413 Beta virt. eigenvalues -- 6.71829 6.75334 6.77576 6.79051 6.81465 Beta virt. eigenvalues -- 6.90059 6.92737 6.93139 6.94070 6.96834 Beta virt. eigenvalues -- 6.97836 6.99543 7.02419 7.02657 7.06474 Beta virt. eigenvalues -- 7.06953 7.08996 7.10271 7.12684 7.18027 Beta virt. eigenvalues -- 7.19605 7.27961 7.30705 7.34499 7.40221 Beta virt. eigenvalues -- 7.44194 7.47233 7.59051 7.64718 7.74703 Beta virt. eigenvalues -- 7.76966 7.82332 7.83959 8.21659 8.23610 Beta virt. eigenvalues -- 8.37445 8.38314 14.89501 15.26628 15.55182 Beta virt. eigenvalues -- 15.63734 16.74514 17.24362 17.69351 18.24254 Beta virt. eigenvalues -- 19.12114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.351957 0.373998 0.427209 0.405353 -0.393828 -0.161747 2 H 0.373998 0.341360 -0.017148 -0.004120 0.009635 -0.000788 3 H 0.427209 -0.017148 0.399046 0.001755 -0.026754 -0.014423 4 H 0.405353 -0.004120 0.001755 0.421370 -0.027622 -0.008401 5 C -0.393828 0.009635 -0.026754 -0.027622 5.836684 0.405241 6 H -0.161747 -0.000788 -0.014423 -0.008401 0.405241 0.654030 7 C 0.105000 -0.008365 -0.023359 -0.011018 -0.232452 -0.017220 8 H -0.049370 -0.000590 -0.000261 -0.044154 -0.079263 -0.000045 9 C 0.021047 0.002537 0.003499 0.005250 0.075707 -0.054763 10 H 0.014137 0.000020 -0.000065 0.002271 -0.047465 -0.051744 11 H 0.011072 0.000671 -0.000550 0.000246 -0.030405 -0.003155 12 C -0.007031 0.000402 0.000115 0.001069 -0.000535 0.006548 13 H 0.001015 0.000096 0.000102 -0.000354 0.002338 -0.000214 14 H -0.000990 -0.000051 0.000064 -0.000291 -0.000009 0.001151 15 H 0.000414 0.000135 -0.000056 0.000455 -0.000337 0.000085 16 O 0.063518 -0.007597 0.018996 0.015003 -0.090980 -0.113061 17 O -0.012119 0.001939 -0.005848 -0.002786 -0.024702 -0.006617 18 H -0.001447 -0.000238 0.000216 -0.000208 0.002511 -0.002201 19 O -0.016969 0.007475 0.000161 -0.006359 0.127181 0.005718 20 O -0.001755 -0.000461 -0.000445 -0.003048 -0.011373 -0.006360 7 8 9 10 11 12 1 C 0.105000 -0.049370 0.021047 0.014137 0.011072 -0.007031 2 H -0.008365 -0.000590 0.002537 0.000020 0.000671 0.000402 3 H -0.023359 -0.000261 0.003499 -0.000065 -0.000550 0.000115 4 H -0.011018 -0.044154 0.005250 0.002271 0.000246 0.001069 5 C -0.232452 -0.079263 0.075707 -0.047465 -0.030405 -0.000535 6 H -0.017220 -0.000045 -0.054763 -0.051744 -0.003155 0.006548 7 C 5.711844 0.424305 -0.299542 -0.142761 0.018723 0.036197 8 H 0.424305 0.622207 -0.156558 -0.000225 -0.003006 0.003285 9 C -0.299542 -0.156558 7.082289 0.183913 0.015369 -0.270564 10 H -0.142761 -0.000225 0.183913 0.755922 0.022886 -0.129985 11 H 0.018723 -0.003006 0.015369 0.022886 0.544929 0.010482 12 C 0.036197 0.003285 -0.270564 -0.129985 0.010482 6.044247 13 H -0.006766 0.004733 0.006460 -0.009302 -0.000881 0.340963 14 H 0.007291 0.001943 -0.051176 -0.043103 -0.005268 0.467745 15 H 0.000670 -0.007446 -0.021441 0.003375 0.001099 0.404204 16 O 0.023680 0.036425 -0.017833 0.013295 0.026061 0.010205 17 O -0.020564 -0.006864 -0.011373 0.005892 0.146350 -0.010042 18 H -0.053863 0.002809 0.038376 0.005431 -0.000119 0.007758 19 O -0.220384 -0.085666 0.030245 0.064216 0.000827 -0.001467 20 O -0.049027 0.009903 -0.011942 -0.016664 0.000184 -0.010489 13 14 15 16 17 18 1 C 0.001015 -0.000990 0.000414 0.063518 -0.012119 -0.001447 2 H 0.000096 -0.000051 0.000135 -0.007597 0.001939 -0.000238 3 H 0.000102 0.000064 -0.000056 0.018996 -0.005848 0.000216 4 H -0.000354 -0.000291 0.000455 0.015003 -0.002786 -0.000208 5 C 0.002338 -0.000009 -0.000337 -0.090980 -0.024702 0.002511 6 H -0.000214 0.001151 0.000085 -0.113061 -0.006617 -0.002201 7 C -0.006766 0.007291 0.000670 0.023680 -0.020564 -0.053863 8 H 0.004733 0.001943 -0.007446 0.036425 -0.006864 0.002809 9 C 0.006460 -0.051176 -0.021441 -0.017833 -0.011373 0.038376 10 H -0.009302 -0.043103 0.003375 0.013295 0.005892 0.005431 11 H -0.000881 -0.005268 0.001099 0.026061 0.146350 -0.000119 12 C 0.340963 0.467745 0.404204 0.010205 -0.010042 0.007758 13 H 0.353311 0.001256 0.007171 0.003089 0.002034 -0.001117 14 H 0.001256 0.387352 -0.003632 0.001395 -0.001685 0.001074 15 H 0.007171 -0.003632 0.346038 -0.000532 -0.000054 0.001435 16 O 0.003089 0.001395 -0.000532 8.724234 -0.229417 0.000428 17 O 0.002034 -0.001685 -0.000054 -0.229417 8.588545 -0.000401 18 H -0.001117 0.001074 0.001435 0.000428 -0.000401 0.598979 19 O 0.004053 -0.003360 0.000706 -0.002575 0.005940 0.032465 20 O -0.003528 0.001268 0.003252 0.000333 -0.000267 0.190242 19 20 1 C -0.016969 -0.001755 2 H 0.007475 -0.000461 3 H 0.000161 -0.000445 4 H -0.006359 -0.003048 5 C 0.127181 -0.011373 6 H 0.005718 -0.006360 7 C -0.220384 -0.049027 8 H -0.085666 0.009903 9 C 0.030245 -0.011942 10 H 0.064216 -0.016664 11 H 0.000827 0.000184 12 C -0.001467 -0.010489 13 H 0.004053 -0.003528 14 H -0.003360 0.001268 15 H 0.000706 0.003252 16 O -0.002575 0.000333 17 O 0.005940 -0.000267 18 H 0.032465 0.190242 19 O 8.769640 -0.197821 20 O -0.197821 8.444868 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010517 -0.002064 0.005267 -0.001438 0.002602 -0.008230 2 H -0.002064 -0.000999 0.000379 0.000401 0.001649 -0.000262 3 H 0.005267 0.000379 0.004480 -0.001730 -0.003598 -0.003731 4 H -0.001438 0.000401 -0.001730 0.002259 0.000164 0.000397 5 C 0.002602 0.001649 -0.003598 0.000164 0.043973 -0.008309 6 H -0.008230 -0.000262 -0.003731 0.000397 -0.008309 0.020054 7 C -0.001719 0.001237 -0.001997 -0.000469 0.002607 0.016470 8 H 0.000378 -0.000304 0.000260 -0.000184 0.000678 -0.001810 9 C 0.000705 -0.000643 0.001565 0.000015 0.009357 -0.012792 10 H 0.000317 -0.000012 0.000119 0.000085 -0.006159 -0.007762 11 H -0.000501 -0.000042 0.000005 -0.000087 -0.000395 0.000249 12 C 0.000160 0.000056 0.000017 0.000111 -0.002643 -0.001304 13 H 0.000026 0.000001 0.000062 -0.000076 -0.000182 -0.000400 14 H 0.000016 -0.000004 0.000000 -0.000008 0.000865 0.000153 15 H 0.000069 0.000004 0.000013 0.000026 -0.000584 -0.000040 16 O 0.000454 -0.000075 0.000103 -0.000055 -0.001103 -0.000708 17 O -0.000214 -0.000002 -0.000012 0.000047 -0.001678 0.001944 18 H 0.000148 0.000011 0.000036 0.000009 0.000089 -0.000094 19 O 0.000443 0.000395 -0.000676 0.000150 -0.006215 -0.002518 20 O -0.000251 -0.000100 0.000060 -0.000072 0.000169 0.000033 7 8 9 10 11 12 1 C -0.001719 0.000378 0.000705 0.000317 -0.000501 0.000160 2 H 0.001237 -0.000304 -0.000643 -0.000012 -0.000042 0.000056 3 H -0.001997 0.000260 0.001565 0.000119 0.000005 0.000017 4 H -0.000469 -0.000184 0.000015 0.000085 -0.000087 0.000111 5 C 0.002607 0.000678 0.009357 -0.006159 -0.000395 -0.002643 6 H 0.016470 -0.001810 -0.012792 -0.007762 0.000249 -0.001304 7 C -0.036707 0.003975 -0.045348 -0.011546 0.003923 0.006195 8 H 0.003975 0.008282 -0.019171 0.001196 -0.000066 0.001659 9 C -0.045348 -0.019171 1.345046 -0.068500 -0.001159 -0.093548 10 H -0.011546 0.001196 -0.068500 0.001880 0.000107 0.001956 11 H 0.003923 -0.000066 -0.001159 0.000107 -0.013998 -0.000094 12 C 0.006195 0.001659 -0.093548 0.001956 -0.000094 -0.002991 13 H -0.002388 0.000720 -0.006596 0.000555 -0.000380 0.004404 14 H -0.002882 0.000064 0.004436 -0.008969 0.000241 0.002387 15 H 0.006299 -0.000128 -0.017194 0.002373 0.000031 0.023564 16 O 0.001408 -0.000418 0.005480 0.001695 -0.000142 -0.000223 17 O 0.003240 0.000077 -0.017371 -0.003849 0.004661 0.000873 18 H -0.001521 -0.000309 0.004506 -0.000559 0.000031 -0.000063 19 O -0.002962 0.002434 -0.036629 0.012704 0.000013 0.003014 20 O 0.002989 -0.000846 -0.004619 -0.000912 -0.000024 0.001299 13 14 15 16 17 18 1 C 0.000026 0.000016 0.000069 0.000454 -0.000214 0.000148 2 H 0.000001 -0.000004 0.000004 -0.000075 -0.000002 0.000011 3 H 0.000062 0.000000 0.000013 0.000103 -0.000012 0.000036 4 H -0.000076 -0.000008 0.000026 -0.000055 0.000047 0.000009 5 C -0.000182 0.000865 -0.000584 -0.001103 -0.001678 0.000089 6 H -0.000400 0.000153 -0.000040 -0.000708 0.001944 -0.000094 7 C -0.002388 -0.002882 0.006299 0.001408 0.003240 -0.001521 8 H 0.000720 0.000064 -0.000128 -0.000418 0.000077 -0.000309 9 C -0.006596 0.004436 -0.017194 0.005480 -0.017371 0.004506 10 H 0.000555 -0.008969 0.002373 0.001695 -0.003849 -0.000559 11 H -0.000380 0.000241 0.000031 -0.000142 0.004661 0.000031 12 C 0.004404 0.002387 0.023564 -0.000223 0.000873 -0.000063 13 H 0.013866 0.004001 -0.001848 0.000124 0.000003 -0.000034 14 H 0.004001 0.012205 -0.005082 -0.000338 0.000499 -0.000068 15 H -0.001848 -0.005082 0.039369 -0.000040 -0.000050 0.000107 16 O 0.000124 -0.000338 -0.000040 -0.004239 0.000916 -0.000015 17 O 0.000003 0.000499 -0.000050 0.000916 0.034043 -0.000015 18 H -0.000034 -0.000068 0.000107 -0.000015 -0.000015 -0.002123 19 O 0.000145 -0.000375 0.000161 0.000630 -0.000328 -0.000451 20 O -0.000069 -0.000065 0.000643 0.000012 -0.000067 0.003133 19 20 1 C 0.000443 -0.000251 2 H 0.000395 -0.000100 3 H -0.000676 0.000060 4 H 0.000150 -0.000072 5 C -0.006215 0.000169 6 H -0.002518 0.000033 7 C -0.002962 0.002989 8 H 0.002434 -0.000846 9 C -0.036629 -0.004619 10 H 0.012704 -0.000912 11 H 0.000013 -0.000024 12 C 0.003014 0.001299 13 H 0.000145 -0.000069 14 H -0.000375 -0.000065 15 H 0.000161 0.000643 16 O 0.000630 0.000012 17 O -0.000328 -0.000067 18 H -0.000451 0.003133 19 O 0.065543 0.002329 20 O 0.002329 -0.003033 Mulliken charges and spin densities: 1 2 1 C -1.129466 0.006685 2 H 0.301089 -0.000372 3 H 0.237748 0.000625 4 H 0.255587 -0.000456 5 C 0.506427 0.031289 6 H 0.367963 -0.008660 7 C 0.757612 -0.059193 8 H 0.327838 -0.003511 9 C -0.569500 1.047542 10 H 0.369957 -0.085279 11 H 0.244488 -0.007627 12 C -0.903109 -0.055170 13 H 0.295540 0.011934 14 H 0.239024 0.007074 15 H 0.264457 0.047695 16 O -0.474666 0.003467 17 O -0.417961 0.022719 18 H 0.177866 0.002820 19 O -0.514024 0.037809 20 O -0.336870 0.000610 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.335042 0.006483 5 C 0.874391 0.022629 7 C 1.085450 -0.062704 9 C -0.199543 0.962263 12 C -0.104088 0.011533 16 O -0.474666 0.003467 17 O -0.173473 0.015092 19 O -0.514024 0.037809 20 O -0.159004 0.003429 APT charges: 1 1 C -0.006176 2 H 0.028398 3 H -0.003872 4 H 0.004565 5 C 0.454724 6 H -0.026016 7 C 0.321733 8 H -0.028413 9 C -0.032741 10 H 0.002311 11 H 0.245556 12 C 0.030016 13 H 0.008221 14 H -0.000723 15 H 0.003525 16 O -0.318251 17 O -0.310274 18 H 0.243289 19 O -0.311037 20 O -0.304833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022915 5 C 0.428708 7 C 0.293320 9 C -0.030430 12 C 0.041039 16 O -0.318251 17 O -0.064718 19 O -0.311037 20 O -0.061544 Electronic spatial extent (au): = 1387.3403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1983 Y= 1.4883 Z= -0.5196 Tot= 2.7051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1635 YY= -52.2121 ZZ= -53.6296 XY= -6.9501 XZ= 3.0599 YZ= -0.2917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8284 YY= 3.1230 ZZ= 1.7055 XY= -6.9501 XZ= 3.0599 YZ= -0.2917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.7516 YYY= 9.2450 ZZZ= -3.1905 XYY= 6.8302 XXY= -2.3101 XXZ= -11.8272 XZZ= -5.1809 YZZ= -0.8745 YYZ= -1.1098 XYZ= 0.2733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -852.5030 YYYY= -680.4083 ZZZZ= -150.3543 XXXY= -14.4646 XXXZ= 42.4561 YYYX= 17.5736 YYYZ= -6.3080 ZZZX= 7.2390 ZZZY= -1.4760 XXYY= -273.6302 XXZZ= -164.2133 YYZZ= -143.0882 XXYZ= 10.0237 YYXZ= -0.4789 ZZXY= 6.3288 N-N= 5.031235617570D+02 E-N=-2.173407407390D+03 KE= 4.949957295193D+02 Exact polarizability: 90.731 -2.509 91.071 -0.968 -1.440 72.408 Approx polarizability: 91.680 -0.067 89.695 -1.516 -2.351 84.686 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00215 2.41360 0.86123 0.80509 2 H(1) 0.00009 0.38599 0.13773 0.12875 3 H(1) 0.00090 4.02196 1.43513 1.34158 4 H(1) -0.00005 -0.20728 -0.07396 -0.06914 5 C(13) 0.02070 23.27170 8.30392 7.76260 6 H(1) -0.00051 -2.29220 -0.81791 -0.76460 7 C(13) -0.01859 -20.89495 -7.45584 -6.96981 8 H(1) 0.00174 7.79645 2.78197 2.60062 9 C(13) 0.03354 37.70749 13.45497 12.57787 10 H(1) -0.01308 -58.45809 -20.85930 -19.49952 11 H(1) -0.00260 -11.62921 -4.14959 -3.87909 12 C(13) -0.02445 -27.48106 -9.80593 -9.16669 13 H(1) 0.01317 58.88020 21.00992 19.64032 14 H(1) 0.00299 13.37350 4.77200 4.46092 15 H(1) 0.03115 139.21805 49.67646 46.43814 16 O(17) 0.00548 -3.32289 -1.18569 -1.10840 17 O(17) 0.00426 -2.58294 -0.92166 -0.86158 18 H(1) -0.00007 -0.33431 -0.11929 -0.11151 19 O(17) 0.04180 -25.34095 -9.04228 -8.45283 20 O(17) 0.00002 -0.01115 -0.00398 -0.00372 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001316 0.004224 -0.002908 2 Atom -0.001363 0.003859 -0.002496 3 Atom 0.000481 0.001047 -0.001528 4 Atom -0.001046 0.001022 0.000024 5 Atom 0.041948 -0.010875 -0.031073 6 Atom -0.000117 0.001212 -0.001095 7 Atom -0.011075 0.011824 -0.000749 8 Atom -0.007355 0.004636 0.002718 9 Atom 0.951343 -0.411775 -0.539567 10 Atom -0.003868 -0.062548 0.066416 11 Atom 0.033798 -0.010896 -0.022902 12 Atom 0.016384 -0.007144 -0.009240 13 Atom -0.009984 -0.002931 0.012915 14 Atom -0.006201 0.013825 -0.007624 15 Atom 0.004016 -0.003204 -0.000812 16 Atom 0.002428 0.003763 -0.006190 17 Atom 0.140579 -0.065573 -0.075006 18 Atom 0.005078 0.000673 -0.005751 19 Atom -0.086069 0.198975 -0.112906 20 Atom 0.001352 0.008919 -0.010271 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005895 0.003200 -0.004822 2 Atom -0.001066 0.000337 -0.000953 3 Atom -0.002256 0.000029 -0.000642 4 Atom -0.002017 0.001283 -0.002328 5 Atom -0.032179 -0.007500 0.002200 6 Atom -0.006659 -0.004431 0.004242 7 Atom -0.010460 0.001101 -0.002037 8 Atom 0.000147 0.001433 -0.014362 9 Atom 0.446390 0.027008 0.005268 10 Atom 0.019191 0.010356 -0.020743 11 Atom 0.001389 -0.008066 0.002208 12 Atom -0.001423 -0.006130 0.011520 13 Atom 0.000437 0.001564 0.009956 14 Atom -0.005782 -0.000444 0.005126 15 Atom -0.004633 -0.010959 0.006595 16 Atom -0.011811 0.002994 0.000760 17 Atom -0.051483 0.001646 -0.004984 18 Atom 0.008024 0.002955 0.001461 19 Atom 0.052387 0.008935 0.043714 20 Atom 0.006400 0.003533 -0.003817 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -0.730 -0.261 -0.244 -0.4329 0.1769 0.8839 1 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 0.7537 0.6090 0.2472 Bcc 0.0105 1.405 0.501 0.469 -0.4945 0.7732 -0.3970 Baa -0.0027 -1.421 -0.507 -0.474 -0.1578 0.1175 0.9804 2 H(1) Bbb -0.0016 -0.829 -0.296 -0.276 0.9682 0.2137 0.1302 Bcc 0.0042 2.250 0.803 0.751 -0.1942 0.9698 -0.1475 Baa -0.0019 -1.040 -0.371 -0.347 0.4575 0.5020 0.7340 3 H(1) Bbb -0.0011 -0.610 -0.218 -0.204 -0.6062 -0.4279 0.6704 Bcc 0.0031 1.650 0.589 0.550 -0.6506 0.7516 -0.1085 Baa -0.0023 -1.226 -0.437 -0.409 0.7937 0.5891 0.1521 4 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 -0.4350 0.3747 0.8187 Bcc 0.0040 2.145 0.765 0.715 -0.4253 0.7160 -0.5536 Baa -0.0320 -4.293 -1.532 -1.432 0.1625 0.1460 0.9758 5 C(13) Bbb -0.0258 -3.468 -1.237 -1.157 0.4019 0.8934 -0.2006 Bcc 0.0578 7.761 2.769 2.589 0.9011 -0.4248 -0.0865 Baa -0.0062 -3.322 -1.185 -1.108 0.7820 0.5959 0.1826 6 H(1) Bbb -0.0043 -2.269 -0.809 -0.757 0.1606 -0.4757 0.8648 Bcc 0.0105 5.591 1.995 1.865 -0.6022 0.6469 0.4677 Baa -0.0151 -2.032 -0.725 -0.678 0.9326 0.3603 -0.0204 7 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 -0.0296 0.1327 0.9907 Bcc 0.0162 2.173 0.775 0.725 -0.3596 0.9234 -0.1344 Baa -0.0111 -5.908 -2.108 -1.971 -0.2967 0.6459 0.7034 8 H(1) Bbb -0.0070 -3.750 -1.338 -1.251 0.9544 0.2270 0.1941 Bcc 0.0181 9.658 3.446 3.222 -0.0343 0.7289 -0.6837 Baa -0.5461 -73.284 -26.150 -24.445 -0.2683 0.8756 0.4017 9 C(13) Bbb -0.5389 -72.309 -25.802 -24.120 0.1001 -0.3894 0.9156 Bcc 1.0850 145.593 51.951 48.565 0.9581 0.2858 0.0169 Baa -0.0720 -38.437 -13.715 -12.821 -0.2902 0.9430 0.1630 10 H(1) Bbb 0.0016 0.869 0.310 0.290 0.9516 0.3024 -0.0553 Bcc 0.0704 37.567 13.405 12.531 0.1014 -0.1390 0.9851 Baa -0.0244 -13.043 -4.654 -4.351 0.1392 -0.1732 0.9750 11 H(1) Bbb -0.0105 -5.604 -2.000 -1.869 0.0009 0.9846 0.1747 Bcc 0.0349 18.646 6.654 6.220 0.9903 0.0234 -0.1372 Baa -0.0201 -2.700 -0.963 -0.901 0.1003 -0.6544 0.7495 12 C(13) Bbb 0.0016 0.218 0.078 0.073 0.3195 0.7346 0.5986 Bcc 0.0185 2.482 0.886 0.828 0.9423 -0.1794 -0.2828 Baa -0.0101 -5.394 -1.925 -1.799 0.9913 0.0825 -0.1030 13 H(1) Bbb -0.0077 -4.107 -1.465 -1.370 -0.1188 0.8976 -0.4245 Bcc 0.0178 9.501 3.390 3.169 0.0574 0.4330 0.8995 Baa -0.0092 -4.918 -1.755 -1.640 -0.4521 -0.3003 0.8399 14 H(1) Bbb -0.0072 -3.855 -1.376 -1.286 0.8574 0.1133 0.5020 Bcc 0.0164 8.773 3.130 2.926 -0.2459 0.9471 0.2062 Baa -0.0106 -5.680 -2.027 -1.895 0.4581 -0.4127 0.7873 15 H(1) Bbb -0.0053 -2.847 -1.016 -0.950 0.5470 0.8290 0.1163 Bcc 0.0160 8.526 3.042 2.844 0.7007 -0.3774 -0.6055 Baa -0.0105 0.758 0.270 0.253 0.6328 0.5540 -0.5409 16 O(17) Bbb -0.0046 0.330 0.118 0.110 0.3493 0.4192 0.8380 Bcc 0.0150 -1.088 -0.388 -0.363 -0.6910 0.7193 -0.0717 Baa -0.0810 5.864 2.093 1.956 0.1773 0.7823 0.5972 17 O(17) Bbb -0.0717 5.189 1.851 1.731 -0.1466 -0.5790 0.8020 Bcc 0.1528 -11.053 -3.944 -3.687 0.9732 -0.2298 0.0121 Baa -0.0067 -3.555 -1.268 -1.186 -0.4014 0.2645 0.8769 18 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 -0.4702 0.7621 -0.4451 Bcc 0.0118 6.292 2.245 2.099 0.7860 0.5910 0.1816 Baa -0.1190 8.614 3.074 2.873 -0.0705 -0.1244 0.9897 19 O(17) Bbb -0.0953 6.899 2.462 2.301 0.9822 -0.1818 0.0471 Bcc 0.2144 -15.512 -5.535 -5.174 0.1741 0.9754 0.1350 Baa -0.0127 0.921 0.329 0.307 -0.3449 0.2610 0.9016 20 O(17) Bbb 0.0000 -0.003 -0.001 -0.001 0.8107 -0.4013 0.4263 Bcc 0.0127 -0.918 -0.328 -0.306 0.4730 0.8780 -0.0732 --------------------------------------------------------------------------------- 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 --- -6.6819 -0.0010 -0.0002 0.0009 1.1201 6.4261 Low frequencies --- 25.7193 61.7631 104.1084 Diagonal vibrational polarizability: 67.7489961 71.9723559 59.1020382 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 -- 25.6646 61.7573 104.1031 Red. masses -- 3.0251 3.5207 1.2265 Frc consts -- 0.0012 0.0079 0.0078 IR Inten -- 0.8801 1.2853 0.9242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.14 -0.01 -0.03 -0.17 -0.02 0.01 0.01 2 1 0.01 0.03 0.20 0.06 -0.04 -0.32 -0.02 0.01 0.02 3 1 0.00 0.05 0.15 0.04 0.06 -0.13 -0.02 0.00 0.01 4 1 0.02 0.14 0.13 -0.11 -0.16 -0.16 -0.01 0.02 0.01 5 6 -0.02 0.00 0.04 -0.02 0.03 -0.04 -0.01 0.00 0.00 6 1 -0.01 -0.06 0.05 0.03 0.15 -0.05 0.00 0.00 0.00 7 6 -0.05 -0.03 -0.01 -0.03 -0.01 -0.04 -0.01 0.01 -0.01 8 1 -0.10 -0.07 -0.02 0.02 0.05 -0.03 -0.03 -0.02 -0.02 9 6 -0.05 -0.01 0.03 -0.05 -0.04 -0.12 0.00 0.02 0.01 10 1 -0.21 0.01 0.05 -0.13 -0.11 -0.12 -0.02 0.02 0.01 11 1 -0.09 -0.02 -0.17 -0.03 0.05 0.13 0.00 0.01 0.01 12 6 0.25 0.03 0.13 0.20 0.08 -0.14 0.04 0.04 0.00 13 1 0.52 0.04 -0.05 0.41 0.18 -0.29 -0.30 -0.32 0.23 14 1 0.15 0.01 0.09 0.11 0.03 -0.27 0.57 0.09 0.15 15 1 0.35 0.06 0.44 0.28 0.15 0.14 -0.16 0.39 -0.43 16 8 -0.06 0.07 0.00 -0.07 0.02 0.09 -0.01 0.00 0.00 17 8 -0.06 -0.01 -0.09 0.01 0.08 0.18 -0.01 0.00 0.00 18 1 0.00 -0.01 -0.08 -0.06 -0.07 0.15 -0.06 -0.07 0.08 19 8 0.00 -0.02 -0.09 -0.03 -0.06 0.05 0.00 0.02 -0.04 20 8 -0.02 -0.09 -0.11 -0.01 -0.08 0.12 0.01 -0.08 0.04 4 5 6 A A A Frequencies -- 110.3681 156.3633 187.6977 Red. masses -- 3.6320 4.8727 3.1776 Frc consts -- 0.0261 0.0702 0.0660 IR Inten -- 3.8259 7.1841 8.5031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.05 0.05 0.03 -0.13 -0.08 -0.02 -0.06 2 1 -0.17 0.07 0.06 0.16 -0.02 -0.30 -0.29 0.11 0.15 3 1 -0.14 -0.06 0.10 0.12 0.20 -0.12 -0.23 -0.20 -0.33 4 1 -0.15 0.07 0.04 -0.04 -0.15 -0.12 0.25 -0.01 -0.05 5 6 -0.01 0.02 -0.01 -0.04 0.09 0.04 -0.04 0.03 0.03 6 1 0.05 -0.02 0.00 -0.03 0.22 0.04 -0.18 0.05 0.01 7 6 -0.01 0.07 -0.09 -0.07 0.00 0.07 -0.02 0.07 0.13 8 1 -0.08 0.01 -0.11 -0.06 0.01 0.07 -0.02 0.06 0.13 9 6 0.03 0.10 -0.03 -0.08 -0.01 0.05 -0.06 0.04 0.09 10 1 0.13 0.17 -0.02 -0.07 -0.02 0.05 0.05 0.00 0.07 11 1 0.16 0.00 -0.05 0.41 0.02 -0.46 0.15 0.10 0.29 12 6 -0.08 0.01 0.02 -0.05 0.02 0.04 -0.02 0.17 -0.03 13 1 0.10 0.22 -0.10 -0.09 -0.04 0.06 0.03 0.34 -0.07 14 1 -0.47 0.00 -0.01 0.05 0.02 0.05 -0.07 0.10 -0.20 15 1 0.05 -0.30 0.26 -0.08 0.10 -0.02 0.00 0.21 0.06 16 8 0.01 -0.02 0.02 -0.12 0.15 0.11 0.11 -0.09 -0.07 17 8 0.12 -0.06 0.00 0.32 -0.17 -0.12 -0.01 0.00 -0.01 18 1 -0.17 -0.05 0.37 0.02 -0.07 -0.12 0.10 -0.11 -0.15 19 8 0.00 0.12 -0.18 -0.02 -0.05 0.08 0.09 -0.01 0.09 20 8 0.06 -0.21 0.17 -0.06 -0.04 -0.06 0.00 -0.16 -0.13 7 8 9 A A A Frequencies -- 206.5829 226.1965 244.1959 Red. masses -- 1.2234 1.3664 1.9693 Frc consts -- 0.0308 0.0412 0.0692 IR Inten -- 3.5016 114.6972 87.9835 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 -0.07 0.03 0.01 0.08 -0.07 -0.06 2 1 -0.22 0.12 0.47 -0.17 0.09 0.14 0.06 -0.06 -0.05 3 1 -0.14 -0.22 -0.42 -0.13 -0.10 -0.04 0.05 -0.03 -0.19 4 1 0.61 0.19 0.00 0.04 0.11 0.01 0.19 -0.17 -0.04 5 6 -0.01 0.00 -0.01 0.01 0.02 -0.04 0.00 -0.03 0.06 6 1 0.00 0.02 -0.01 0.03 0.00 -0.03 -0.01 0.02 0.06 7 6 -0.02 -0.03 -0.01 0.01 0.03 -0.05 0.01 -0.01 0.05 8 1 -0.03 -0.05 -0.01 0.05 0.07 -0.04 -0.05 -0.06 0.04 9 6 0.01 -0.03 -0.01 -0.05 0.02 -0.05 0.11 0.03 0.06 10 1 0.06 -0.02 -0.01 -0.26 0.01 -0.03 0.04 -0.05 0.05 11 1 0.05 0.03 0.00 -0.07 -0.09 -0.11 -0.36 -0.26 -0.34 12 6 0.01 -0.02 -0.02 0.01 -0.04 0.04 -0.01 0.07 -0.04 13 1 0.00 -0.02 -0.01 0.03 -0.13 0.02 -0.03 0.23 -0.02 14 1 0.01 -0.03 -0.02 0.02 0.00 0.13 -0.09 0.03 -0.14 15 1 0.00 -0.02 -0.02 0.01 -0.05 0.04 0.00 0.00 -0.06 16 8 -0.03 0.02 0.02 0.02 -0.01 -0.01 -0.06 0.02 0.06 17 8 0.04 0.01 0.03 0.05 0.02 0.03 -0.09 -0.05 -0.02 18 1 -0.01 0.16 0.09 -0.16 -0.76 -0.34 -0.19 -0.56 -0.19 19 8 -0.04 0.00 -0.03 0.02 -0.03 0.04 0.01 0.08 -0.06 20 8 -0.03 0.02 0.02 0.02 0.05 0.01 0.02 0.01 0.02 10 11 12 A A A Frequencies -- 273.8280 305.2238 342.3203 Red. masses -- 1.3592 2.7269 2.2928 Frc consts -- 0.0600 0.1497 0.1583 IR Inten -- 13.5874 10.0824 30.6259 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.02 0.16 0.03 0.05 0.00 0.04 0.02 2 1 0.17 -0.06 0.00 0.35 -0.15 0.04 0.05 -0.01 0.02 3 1 0.13 0.15 0.08 0.26 0.24 0.15 0.03 0.07 0.09 4 1 0.00 0.05 0.02 0.06 0.09 0.04 -0.06 0.10 0.01 5 6 -0.03 -0.01 -0.01 0.01 -0.04 -0.03 -0.02 0.00 -0.05 6 1 -0.06 -0.02 -0.01 -0.03 -0.08 -0.03 -0.06 -0.03 -0.05 7 6 -0.04 -0.02 0.00 -0.03 -0.03 0.01 -0.01 0.02 0.02 8 1 -0.05 -0.03 0.00 -0.03 -0.11 0.00 0.04 0.08 0.03 9 6 0.08 0.00 0.02 -0.17 -0.02 0.06 0.16 0.05 -0.01 10 1 0.45 0.11 0.01 -0.56 -0.17 0.06 0.21 0.07 -0.01 11 1 0.37 0.31 0.42 -0.11 -0.19 -0.09 -0.51 -0.41 -0.56 12 6 0.02 0.00 0.00 -0.05 0.10 -0.01 0.02 -0.02 0.01 13 1 0.01 0.04 0.01 0.00 0.18 -0.05 -0.03 -0.02 0.04 14 1 -0.01 -0.01 -0.02 -0.01 0.04 -0.15 -0.04 0.01 0.07 15 1 0.03 -0.04 0.00 -0.05 0.23 0.05 0.02 -0.15 -0.07 16 8 0.00 -0.01 -0.04 0.09 -0.11 -0.06 0.02 -0.02 -0.06 17 8 0.01 0.02 0.00 0.09 0.00 0.07 0.07 0.08 0.06 18 1 -0.18 -0.44 -0.17 -0.12 -0.04 0.02 0.01 0.15 0.02 19 8 -0.06 -0.01 -0.01 -0.06 0.05 -0.09 -0.06 -0.01 0.09 20 8 -0.07 -0.01 0.01 -0.05 0.02 0.01 -0.12 -0.10 -0.05 13 14 15 A A A Frequencies -- 382.0472 428.0015 490.4709 Red. masses -- 3.2822 4.1111 3.7281 Frc consts -- 0.2823 0.4437 0.5284 IR Inten -- 10.8112 3.9528 11.4924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.01 0.00 -0.08 -0.02 0.02 -0.13 0.03 2 1 -0.28 0.15 -0.08 -0.11 0.11 -0.23 -0.14 0.03 0.01 3 1 -0.20 -0.22 0.16 -0.07 -0.15 -0.17 -0.05 -0.39 0.11 4 1 -0.31 0.00 0.01 0.04 -0.40 0.01 -0.04 -0.10 0.03 5 6 0.03 0.02 -0.02 0.09 0.07 0.21 0.22 -0.08 -0.07 6 1 -0.01 0.02 -0.02 0.04 0.09 0.20 0.48 -0.11 -0.03 7 6 0.01 -0.16 0.09 -0.03 0.05 0.07 0.09 -0.03 -0.17 8 1 -0.01 -0.35 0.07 -0.19 0.11 0.05 0.26 -0.03 -0.15 9 6 0.03 -0.17 0.18 -0.01 -0.05 -0.11 -0.02 0.10 0.05 10 1 0.16 -0.25 0.16 -0.31 -0.21 -0.11 -0.04 0.27 0.07 11 1 -0.03 0.03 -0.16 0.03 0.04 0.11 0.07 0.09 0.06 12 6 0.01 0.01 -0.05 0.04 -0.14 -0.04 -0.06 0.16 0.06 13 1 -0.03 0.25 -0.03 0.07 -0.30 -0.05 -0.07 0.27 0.07 14 1 0.04 -0.12 -0.32 0.03 -0.07 0.12 -0.06 0.12 -0.04 15 1 -0.01 0.12 -0.07 0.05 -0.19 -0.02 -0.06 0.20 0.05 16 8 0.03 0.09 -0.06 0.25 0.06 0.04 0.04 0.09 0.08 17 8 0.09 0.15 -0.02 -0.01 0.05 -0.07 -0.02 0.01 -0.05 18 1 -0.07 -0.11 -0.01 -0.20 -0.06 0.01 -0.05 0.01 -0.03 19 8 -0.03 -0.03 -0.10 -0.10 0.11 -0.04 -0.09 -0.11 0.04 20 8 0.02 0.06 0.03 -0.16 -0.05 -0.01 -0.14 -0.03 -0.01 16 17 18 A A A Frequencies -- 492.8269 547.7712 598.4938 Red. masses -- 1.6607 3.9986 3.0635 Frc consts -- 0.2376 0.7069 0.6465 IR Inten -- 1.6590 3.7802 19.3916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.04 0.28 -0.09 -0.01 0.03 -0.01 2 1 0.01 0.03 -0.05 -0.07 0.28 0.01 0.02 0.02 -0.07 3 1 0.00 0.05 -0.08 -0.03 0.19 0.08 -0.02 0.12 -0.14 4 1 0.04 -0.06 0.00 -0.13 0.50 -0.11 0.06 -0.12 0.01 5 6 0.00 0.05 0.06 0.09 0.15 -0.10 -0.08 0.05 0.11 6 1 0.01 0.06 0.06 0.20 0.34 -0.10 -0.12 0.03 0.10 7 6 -0.07 -0.01 -0.04 0.05 -0.03 0.00 -0.12 -0.05 -0.07 8 1 -0.17 -0.01 -0.05 0.17 -0.14 0.00 -0.35 -0.05 -0.10 9 6 -0.12 0.00 -0.02 0.07 -0.07 0.08 0.19 0.11 0.00 10 1 0.77 0.31 -0.04 -0.13 -0.16 0.08 -0.66 -0.03 0.03 11 1 -0.24 -0.22 -0.21 -0.07 -0.16 0.11 0.05 0.04 0.10 12 6 -0.01 0.03 0.02 0.02 -0.03 -0.02 0.00 0.07 0.03 13 1 0.06 -0.04 -0.03 -0.04 0.10 0.02 -0.14 0.19 0.12 14 1 0.07 0.03 0.03 0.00 -0.08 -0.14 -0.16 0.09 0.04 15 1 0.01 0.13 0.11 0.00 -0.03 -0.08 -0.02 -0.16 -0.15 16 8 0.09 -0.02 0.02 0.10 -0.05 0.12 0.06 -0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.12 -0.19 0.00 0.01 0.02 -0.01 18 1 0.01 -0.01 0.01 -0.05 0.00 0.00 0.06 0.10 0.05 19 8 -0.01 -0.09 -0.04 -0.05 -0.02 -0.01 -0.03 -0.22 -0.05 20 8 0.03 0.04 0.03 -0.07 -0.02 0.00 0.05 0.04 0.03 19 20 21 A A A Frequencies -- 884.5123 904.0214 948.2470 Red. masses -- 1.7266 2.0380 2.2821 Frc consts -- 0.7959 0.9813 1.2090 IR Inten -- 7.3380 6.1660 5.8010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.04 0.08 0.07 0.01 -0.09 0.02 -0.01 2 1 0.03 -0.25 0.32 -0.22 0.46 -0.27 0.14 -0.22 0.07 3 1 0.09 -0.19 0.35 -0.06 -0.35 0.07 0.00 0.40 -0.19 4 1 -0.12 0.46 -0.10 -0.16 -0.14 0.02 0.14 0.01 0.00 5 6 0.00 -0.03 -0.10 0.12 0.02 0.03 -0.09 -0.04 0.03 6 1 -0.06 0.35 -0.13 -0.03 -0.10 0.01 -0.08 -0.08 0.04 7 6 -0.10 -0.04 0.10 0.00 -0.06 0.11 0.22 -0.01 0.06 8 1 -0.16 -0.08 0.09 -0.09 -0.11 0.09 0.28 -0.08 0.06 9 6 0.01 0.04 -0.05 0.01 0.03 -0.08 0.03 0.00 -0.05 10 1 0.02 -0.14 -0.08 0.06 -0.19 -0.12 0.06 -0.28 -0.10 11 1 0.00 0.01 0.02 0.03 0.00 0.02 0.00 0.02 -0.01 12 6 -0.01 0.05 -0.01 -0.04 0.09 -0.01 -0.08 0.07 0.00 13 1 0.03 -0.18 -0.04 0.07 -0.25 -0.07 0.19 -0.28 -0.18 14 1 -0.07 0.18 0.27 -0.07 0.26 0.38 0.08 0.20 0.29 15 1 0.04 -0.12 0.04 0.04 -0.07 0.13 0.01 0.18 0.31 16 8 0.06 0.03 0.07 -0.08 -0.01 -0.11 0.01 0.00 0.04 17 8 0.00 0.02 -0.04 -0.01 -0.06 0.06 0.01 0.03 -0.03 18 1 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.05 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.01 -0.07 -0.08 20 8 0.03 0.01 0.00 -0.02 0.01 0.01 -0.08 0.01 0.02 22 23 24 A A A Frequencies -- 989.1728 997.5778 1025.7792 Red. masses -- 3.0215 1.6374 9.0575 Frc consts -- 1.7419 0.9600 5.6152 IR Inten -- 33.5426 6.6327 4.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.01 0.03 -0.06 0.00 0.05 0.10 -0.04 2 1 0.04 -0.17 0.15 -0.03 -0.04 0.09 -0.13 0.31 -0.14 3 1 0.04 -0.08 0.13 0.04 -0.19 0.17 -0.02 -0.12 0.03 4 1 0.00 0.08 0.00 -0.07 0.10 -0.02 -0.12 0.10 -0.05 5 6 0.00 0.08 -0.01 0.01 0.05 0.00 0.05 -0.06 0.03 6 1 -0.18 0.22 -0.04 -0.12 0.20 -0.03 0.17 -0.09 0.05 7 6 0.10 0.13 0.07 -0.01 0.07 0.00 -0.18 -0.12 -0.06 8 1 0.00 0.09 0.05 -0.17 0.12 -0.02 -0.28 -0.11 -0.06 9 6 -0.10 0.00 0.02 0.08 0.04 0.02 0.03 0.02 -0.02 10 1 0.05 0.10 0.04 -0.10 0.06 0.04 -0.05 0.14 0.00 11 1 0.01 0.00 -0.04 0.01 0.00 -0.01 -0.06 -0.01 0.07 12 6 0.13 -0.01 -0.01 -0.09 -0.09 0.00 -0.03 -0.02 0.01 13 1 -0.28 0.17 0.26 0.27 -0.04 -0.24 0.05 0.06 -0.04 14 1 -0.25 -0.01 -0.03 0.34 -0.22 -0.26 0.09 -0.08 -0.11 15 1 0.04 -0.45 -0.45 -0.06 0.50 0.35 -0.03 0.16 0.08 16 8 -0.02 0.04 -0.07 0.00 0.04 -0.05 -0.09 -0.27 0.18 17 8 -0.01 -0.05 0.06 -0.01 -0.05 0.04 0.05 0.21 -0.20 18 1 -0.04 0.06 0.01 -0.01 0.02 0.01 0.15 0.10 -0.10 19 8 0.12 -0.10 -0.12 0.04 -0.04 -0.03 0.42 0.05 -0.02 20 8 -0.15 0.03 0.06 -0.04 0.01 0.02 -0.30 0.04 0.12 25 26 27 A A A Frequencies -- 1049.1823 1083.9144 1113.2985 Red. masses -- 4.8085 2.3460 3.2330 Frc consts -- 3.1186 1.6239 2.3609 IR Inten -- 12.2400 6.5206 2.2223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.02 -0.01 -0.07 0.11 0.02 -0.10 0.05 2 1 0.20 -0.34 0.06 0.11 -0.13 -0.05 0.03 -0.14 0.13 3 1 -0.03 0.41 -0.25 -0.02 0.07 -0.14 0.04 -0.11 0.13 4 1 0.23 -0.13 0.04 0.18 -0.38 0.14 0.03 -0.10 0.06 5 6 -0.01 -0.02 -0.04 0.05 0.16 -0.10 -0.02 0.26 0.05 6 1 0.20 -0.15 -0.01 0.31 0.08 -0.07 -0.04 0.59 0.02 7 6 -0.17 -0.19 -0.12 -0.09 0.09 -0.03 0.05 -0.09 -0.11 8 1 0.02 -0.29 -0.09 0.19 -0.20 -0.01 0.16 0.04 -0.08 9 6 0.03 -0.04 -0.02 0.01 0.03 0.16 0.05 -0.15 -0.13 10 1 0.04 -0.12 -0.04 0.03 -0.26 0.12 0.12 -0.33 -0.18 11 1 0.05 -0.01 0.00 -0.02 -0.02 0.02 -0.03 -0.03 0.01 12 6 -0.03 0.06 0.01 0.00 -0.01 -0.13 -0.03 0.09 0.14 13 1 0.01 -0.06 -0.01 0.11 -0.43 -0.20 -0.10 0.32 0.19 14 1 -0.04 0.14 0.17 0.02 0.14 0.21 -0.05 0.04 0.03 15 1 0.01 -0.01 0.08 0.10 -0.20 0.10 -0.07 0.16 0.01 16 8 0.11 0.21 -0.12 -0.03 -0.06 0.01 -0.05 -0.09 -0.03 17 8 -0.03 -0.14 0.14 0.00 0.02 -0.03 0.01 0.01 -0.02 18 1 0.14 0.02 -0.08 0.01 0.01 0.01 0.01 -0.01 -0.02 19 8 0.19 0.11 0.06 0.00 -0.03 0.00 -0.01 0.06 0.04 20 8 -0.11 0.01 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 28 29 30 A A A Frequencies -- 1152.7398 1176.8872 1180.7088 Red. masses -- 2.1592 2.3518 2.4431 Frc consts -- 1.6905 1.9192 2.0066 IR Inten -- 2.7511 34.2773 2.8293 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.13 -0.02 -0.08 -0.04 0.00 0.11 2 1 -0.05 0.01 0.08 0.14 -0.37 0.21 0.12 -0.07 -0.15 3 1 0.03 -0.10 0.12 0.07 0.45 0.01 -0.08 0.14 -0.22 4 1 -0.07 0.08 -0.02 0.21 0.36 -0.11 0.18 -0.39 0.15 5 6 -0.07 0.07 0.09 0.23 0.02 0.13 0.04 0.05 -0.15 6 1 -0.19 0.28 0.06 0.38 0.01 0.15 0.07 0.07 -0.15 7 6 0.10 -0.19 -0.04 -0.01 -0.01 0.05 -0.03 -0.09 0.19 8 1 0.25 -0.30 -0.02 -0.31 0.02 0.02 0.18 -0.15 0.22 9 6 -0.05 0.12 0.05 -0.01 0.02 -0.01 0.00 0.10 -0.14 10 1 -0.17 0.65 0.14 -0.04 0.15 0.01 -0.10 0.42 -0.10 11 1 0.00 -0.01 0.01 0.01 0.01 0.04 -0.01 -0.02 0.03 12 6 0.02 -0.03 -0.11 0.00 -0.02 -0.01 0.01 -0.06 0.06 13 1 0.04 -0.24 -0.13 0.00 0.01 -0.01 -0.01 0.27 0.06 14 1 -0.01 0.04 0.04 0.01 -0.02 -0.02 0.05 -0.19 -0.23 15 1 0.06 -0.12 0.01 0.00 0.02 0.00 -0.08 0.19 -0.08 16 8 0.00 -0.02 -0.02 -0.09 -0.05 -0.08 0.00 -0.01 0.03 17 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 18 1 0.06 -0.02 -0.04 -0.02 -0.01 0.01 -0.04 -0.01 0.02 19 8 -0.01 0.04 0.03 -0.03 0.00 0.01 -0.01 -0.01 -0.03 20 8 -0.01 -0.01 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1287.0231 1319.0360 1347.4581 Red. masses -- 1.3195 1.2751 1.2807 Frc consts -- 1.2877 1.3071 1.3700 IR Inten -- 2.8041 3.8698 0.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.00 0.01 0.01 0.01 0.02 0.04 2 1 -0.06 0.00 0.13 0.01 0.00 -0.02 -0.04 0.13 -0.12 3 1 0.05 -0.08 0.15 -0.01 0.02 -0.03 -0.04 0.07 -0.16 4 1 -0.07 0.13 -0.07 0.01 -0.02 0.01 -0.06 -0.02 0.04 5 6 -0.05 0.02 0.07 0.01 -0.02 0.00 -0.05 -0.12 0.03 6 1 0.37 -0.24 0.15 0.04 0.15 0.00 0.49 0.79 0.02 7 6 -0.09 0.02 0.02 -0.06 -0.02 0.02 0.01 0.01 0.00 8 1 0.75 -0.12 0.14 0.36 0.71 0.14 -0.03 -0.02 -0.01 9 6 0.00 0.06 -0.03 0.04 -0.11 0.02 -0.01 0.03 0.01 10 1 0.07 -0.19 -0.07 -0.14 0.42 0.11 0.04 -0.13 -0.02 11 1 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.07 -0.08 12 6 0.00 -0.03 0.03 -0.02 0.03 -0.04 0.00 -0.01 0.01 13 1 0.03 0.07 0.01 -0.06 -0.03 0.01 0.03 -0.02 -0.01 14 1 0.02 -0.08 -0.10 0.01 0.13 0.18 0.00 -0.04 -0.05 15 1 -0.03 0.03 -0.06 0.05 -0.02 0.15 -0.02 -0.01 -0.06 16 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.04 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 18 1 -0.04 0.01 0.03 -0.13 0.01 0.06 0.00 0.00 0.00 19 8 0.00 -0.02 -0.03 0.01 -0.01 -0.04 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1379.1994 1403.5339 1407.8578 Red. masses -- 1.3249 1.1232 1.1980 Frc consts -- 1.4848 1.3036 1.3990 IR Inten -- 2.5219 48.4318 6.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.03 0.02 2 1 0.01 -0.05 0.15 -0.01 0.01 -0.02 -0.08 0.11 -0.10 3 1 -0.01 -0.16 0.06 0.01 0.02 0.00 0.04 0.13 -0.05 4 1 -0.11 -0.09 -0.02 0.02 0.02 0.00 0.00 0.14 -0.01 5 6 -0.11 0.07 -0.04 0.01 0.00 0.00 0.01 -0.01 0.01 6 1 0.71 -0.30 0.09 -0.01 0.00 0.00 -0.08 0.05 -0.01 7 6 0.06 -0.01 0.05 -0.01 0.00 0.01 -0.02 0.04 -0.01 8 1 -0.41 0.08 -0.01 0.07 0.16 0.03 0.09 -0.19 -0.01 9 6 0.01 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.07 0.19 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.04 0.09 -0.11 0.00 0.00 0.00 0.01 0.04 -0.06 12 6 0.00 0.00 -0.02 -0.01 0.02 0.02 0.05 -0.08 -0.07 13 1 -0.08 0.04 0.04 0.09 -0.04 -0.05 -0.38 0.25 0.23 14 1 -0.05 0.07 0.12 0.07 -0.03 -0.07 -0.28 0.13 0.34 15 1 0.02 0.08 0.09 -0.02 -0.10 -0.08 0.07 0.46 0.34 16 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.01 -0.04 0.87 -0.06 -0.41 0.19 -0.02 -0.09 19 8 0.00 0.01 0.00 -0.05 0.01 -0.04 -0.01 0.00 0.00 20 8 -0.01 0.00 0.00 -0.01 -0.02 0.05 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1416.8073 1423.8209 1441.6037 Red. masses -- 1.3120 1.1142 1.5769 Frc consts -- 1.5517 1.3308 1.9309 IR Inten -- 11.3262 50.7695 11.9057 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.14 0.05 0.01 0.00 0.00 0.00 -0.01 0.01 2 1 -0.33 0.38 -0.31 -0.02 0.02 0.01 0.01 -0.01 -0.02 3 1 0.15 0.43 -0.22 0.00 0.00 -0.02 -0.01 0.02 -0.07 4 1 -0.07 0.51 -0.03 -0.05 0.00 0.00 -0.03 0.04 0.00 5 6 -0.03 0.05 -0.02 -0.03 0.00 0.00 0.00 0.03 -0.02 6 1 0.09 -0.16 0.00 0.12 0.02 0.01 -0.02 -0.08 -0.01 7 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 -0.14 -0.02 8 1 -0.05 0.02 0.01 -0.05 0.02 0.00 -0.09 0.72 0.04 9 6 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.04 0.14 0.06 10 1 -0.02 0.08 0.01 0.01 -0.03 -0.01 0.16 -0.50 -0.06 11 1 0.00 0.01 -0.01 -0.29 -0.62 0.70 0.02 0.03 -0.03 12 6 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.04 -0.05 -0.01 13 1 0.10 -0.05 -0.06 -0.06 0.01 0.04 -0.02 -0.05 0.02 14 1 0.09 -0.02 -0.06 0.00 0.00 0.00 -0.25 -0.05 -0.03 15 1 -0.01 -0.13 -0.08 0.02 0.02 0.07 -0.04 0.21 -0.08 16 8 0.01 0.00 0.01 -0.02 0.05 -0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.05 -0.01 -0.03 0.00 0.00 0.00 18 1 -0.07 0.00 0.03 0.02 0.00 -0.01 -0.05 0.00 0.02 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 1481.2015 1488.5867 1494.7704 Red. masses -- 1.0906 1.0495 1.0424 Frc consts -- 1.4097 1.3702 1.3722 IR Inten -- 6.8717 3.4674 7.7607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 2 1 0.03 -0.02 -0.01 -0.02 0.01 0.04 -0.42 0.22 0.51 3 1 -0.02 -0.02 -0.04 0.01 0.02 0.00 0.23 0.44 0.18 4 1 -0.03 0.02 0.00 -0.03 -0.03 0.00 -0.14 -0.46 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 6 1 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.05 0.05 -0.04 7 6 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 8 1 -0.02 0.08 0.00 0.00 -0.03 -0.01 -0.02 0.03 0.00 9 6 -0.03 0.04 0.01 0.00 -0.02 0.02 0.00 0.01 0.00 10 1 0.04 -0.14 -0.03 -0.01 0.08 0.04 0.01 -0.02 -0.01 11 1 0.01 0.02 -0.02 -0.02 -0.04 0.05 0.01 0.01 -0.01 12 6 -0.04 -0.04 -0.04 0.00 -0.05 0.01 0.00 0.00 0.00 13 1 -0.07 0.56 0.00 0.45 0.30 -0.32 -0.03 0.01 0.02 14 1 0.63 0.08 0.28 -0.16 0.17 0.44 0.03 -0.01 -0.01 15 1 0.09 -0.36 0.14 -0.20 0.22 -0.50 0.01 -0.02 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1502.2253 2989.8387 3036.7646 Red. masses -- 1.0541 1.0516 1.0842 Frc consts -- 1.4016 5.5388 5.8910 IR Inten -- 3.6133 13.6421 13.7292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.10 0.18 -0.30 0.00 0.00 0.00 0.01 0.01 0.00 3 1 0.15 0.01 0.60 0.00 0.00 0.00 -0.01 0.00 0.01 4 1 0.68 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 5 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.07 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 -0.16 7 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.08 8 1 -0.04 0.05 -0.01 0.00 0.00 0.02 -0.14 -0.08 0.97 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 11 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.03 -0.01 -0.19 0.00 -0.23 -0.01 0.00 -0.02 14 1 0.02 0.01 0.02 -0.02 -0.22 0.11 0.00 0.01 0.00 15 1 0.00 -0.01 -0.01 0.86 0.15 -0.27 -0.03 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 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 -- 3060.8158 3062.5621 3076.4478 Red. masses -- 1.0826 1.0378 1.0845 Frc consts -- 5.9760 5.7351 6.0478 IR Inten -- 11.3563 13.1488 15.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.04 0.00 0.01 0.01 2 1 0.02 0.02 0.01 -0.32 -0.31 -0.13 -0.08 -0.07 -0.03 3 1 -0.02 0.01 0.01 0.46 -0.16 -0.14 0.13 -0.04 -0.04 4 1 0.00 0.00 -0.03 -0.02 0.09 0.71 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.08 6 1 0.00 0.00 -0.01 0.01 -0.01 -0.11 -0.12 0.07 0.96 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.03 0.00 0.00 0.01 -0.03 -0.01 0.15 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.49 0.00 0.72 0.02 0.00 0.03 0.01 0.00 0.01 14 1 0.00 0.30 -0.15 0.00 0.01 -0.01 0.00 0.01 0.00 15 1 0.32 0.05 -0.12 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 0.00 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 -- 3124.2557 3140.9208 3160.7163 Red. masses -- 1.0983 1.1007 1.1030 Frc consts -- 6.3164 6.3976 6.4920 IR Inten -- 15.0401 18.6668 7.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 -0.08 -0.09 -0.03 -0.01 2 1 0.00 0.00 0.00 0.26 0.24 0.08 0.54 0.55 0.22 3 1 0.00 0.00 0.00 -0.57 0.19 0.15 0.52 -0.19 -0.16 4 1 0.00 0.00 0.00 -0.01 0.07 0.67 -0.02 0.01 0.10 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.01 0.13 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.03 0.16 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.22 -0.01 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.82 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3172.5473 3734.0288 3828.5500 Red. masses -- 1.0879 1.0678 1.0684 Frc consts -- 6.4515 8.7721 9.2265 IR Inten -- 12.6780 37.9935 34.1947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.15 0.97 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.75 -0.64 -0.19 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.13 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.05 0.04 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.44 -0.80 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 0.03 -0.03 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 958.550251399.992582117.53222 X 0.99129 -0.13170 0.00076 Y 0.13170 0.99129 0.00096 Z -0.00088 -0.00085 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09036 0.06187 0.04090 Rotational constants (GHZ): 1.88278 1.28911 0.85229 Zero-point vibrational energy 427488.7 (Joules/Mol) 102.17225 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.93 88.85 149.78 158.79 224.97 (Kelvin) 270.05 297.23 325.45 351.34 393.98 439.15 492.52 549.68 615.80 705.68 709.07 788.12 861.10 1272.61 1300.68 1364.31 1423.20 1435.29 1475.87 1509.54 1559.51 1601.79 1658.53 1693.28 1698.77 1851.74 1897.80 1938.69 1984.36 2019.37 2025.59 2038.47 2048.56 2074.14 2131.12 2141.74 2150.64 2161.36 4301.71 4369.22 4403.83 4406.34 4426.32 4495.10 4519.08 4547.56 4564.58 5372.43 5508.42 Zero-point correction= 0.162822 (Hartree/Particle) Thermal correction to Energy= 0.174729 Thermal correction to Enthalpy= 0.175673 Thermal correction to Gibbs Free Energy= 0.123948 Sum of electronic and zero-point Energies= -497.671039 Sum of electronic and thermal Energies= -497.659132 Sum of electronic and thermal Enthalpies= -497.658188 Sum of electronic and thermal Free Energies= -497.709913 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.644 41.051 108.865 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.431 Vibrational 107.866 35.089 37.442 Vibration 1 0.593 1.985 6.139 Vibration 2 0.597 1.973 4.400 Vibration 3 0.605 1.946 3.376 Vibration 4 0.606 1.941 3.262 Vibration 5 0.620 1.896 2.593 Vibration 6 0.632 1.857 2.250 Vibration 7 0.641 1.830 2.074 Vibration 8 0.650 1.801 1.909 Vibration 9 0.660 1.772 1.772 Vibration 10 0.676 1.722 1.572 Vibration 11 0.696 1.664 1.388 Vibration 12 0.721 1.591 1.201 Vibration 13 0.752 1.508 1.031 Vibration 14 0.790 1.409 0.865 Vibration 15 0.846 1.271 0.682 Vibration 16 0.849 1.266 0.676 Vibration 17 0.903 1.145 0.549 Vibration 18 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.973246D-57 -57.011777 -131.274468 Total V=0 0.760169D+18 17.880910 41.172318 Vib (Bot) 0.130704D-70 -70.883712 -163.215778 Vib (Bot) 1 0.806919D+01 0.906830 2.088054 Vib (Bot) 2 0.334309D+01 0.524148 1.206895 Vib (Bot) 3 0.196979D+01 0.294421 0.677929 Vib (Bot) 4 0.185557D+01 0.268477 0.618192 Vib (Bot) 5 0.129435D+01 0.112053 0.258011 Vib (Bot) 6 0.106718D+01 0.028237 0.065018 Vib (Bot) 7 0.962743D+00 -0.016490 -0.037969 Vib (Bot) 8 0.872179D+00 -0.059394 -0.136761 Vib (Bot) 9 0.801419D+00 -0.096140 -0.221371 Vib (Bot) 10 0.704392D+00 -0.152186 -0.350420 Vib (Bot) 11 0.621229D+00 -0.206748 -0.476055 Vib (Bot) 12 0.541633D+00 -0.266295 -0.613166 Vib (Bot) 13 0.472576D+00 -0.325528 -0.749556 Vib (Bot) 14 0.407732D+00 -0.389625 -0.897144 Vib (Bot) 15 0.337916D+00 -0.471192 -1.084959 Vib (Bot) 16 0.335608D+00 -0.474168 -1.091813 Vib (Bot) 17 0.287105D+00 -0.541959 -1.247906 Vib (Bot) 18 0.249879D+00 -0.602270 -1.386779 Vib (V=0) 0.102088D+05 4.008976 9.231008 Vib (V=0) 1 0.858467D+01 0.933724 2.149978 Vib (V=0) 2 0.388027D+01 0.588862 1.355905 Vib (V=0) 3 0.253226D+01 0.403509 0.929113 Vib (V=0) 4 0.242175D+01 0.384130 0.884492 Vib (V=0) 5 0.188757D+01 0.275903 0.635290 Vib (V=0) 6 0.167850D+01 0.224922 0.517903 Vib (V=0) 7 0.158484D+01 0.199985 0.460482 Vib (V=0) 8 0.150533D+01 0.177633 0.409015 Vib (V=0) 9 0.144460D+01 0.159748 0.367834 Vib (V=0) 10 0.136381D+01 0.134754 0.310282 Vib (V=0) 11 0.129745D+01 0.113090 0.260400 Vib (V=0) 12 0.123713D+01 0.092417 0.212798 Vib (V=0) 13 0.118799D+01 0.074812 0.172262 Vib (V=0) 14 0.114517D+01 0.058870 0.135554 Vib (V=0) 15 0.110348D+01 0.042764 0.098468 Vib (V=0) 16 0.110219D+01 0.042256 0.097299 Vib (V=0) 17 0.107657D+01 0.032041 0.073777 Vib (V=0) 18 0.105896D+01 0.024881 0.057290 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.603437D+06 5.780632 13.310396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002525 0.000002846 -0.000002044 2 1 0.000002106 0.000000348 0.000000397 3 1 0.000000820 0.000000819 0.000000255 4 1 -0.000000010 -0.000001433 -0.000000392 5 6 -0.000007575 -0.000009776 0.000002776 6 1 0.000001832 0.000000415 0.000000019 7 6 0.000008884 0.000009400 -0.000000242 8 1 0.000000648 -0.000001028 -0.000000717 9 6 -0.000002057 -0.000004107 0.000000431 10 1 -0.000001021 -0.000000592 0.000000560 11 1 0.000001000 -0.000001287 -0.000000126 12 6 -0.000000747 0.000001568 0.000001608 13 1 -0.000000412 -0.000000228 -0.000001157 14 1 -0.000000798 -0.000000554 0.000000591 15 1 0.000000255 -0.000001023 -0.000000830 16 8 0.000004423 0.000017995 -0.000009329 17 8 -0.000003699 -0.000007951 0.000008582 18 1 0.000002673 -0.000003240 0.000004515 19 8 -0.000000455 -0.000003855 -0.000004632 20 8 -0.000008391 0.000001685 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017995 RMS 0.000004331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014163 RMS 0.000002470 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 --- 0.00037 0.00082 0.00198 0.00366 0.00493 Eigenvalues --- 0.00731 0.00948 0.01141 0.01716 0.03876 Eigenvalues --- 0.04184 0.04430 0.04521 0.05525 0.05609 Eigenvalues --- 0.05686 0.06076 0.06757 0.07390 0.10711 Eigenvalues --- 0.11899 0.12450 0.12677 0.12979 0.13730 Eigenvalues --- 0.14354 0.15744 0.17010 0.18625 0.18888 Eigenvalues --- 0.19054 0.19671 0.22320 0.25459 0.27387 Eigenvalues --- 0.28833 0.30089 0.31064 0.31428 0.32224 Eigenvalues --- 0.32878 0.33912 0.33951 0.34149 0.34456 Eigenvalues --- 0.34715 0.35105 0.35150 0.35612 0.36047 Eigenvalues --- 0.42285 0.44983 0.50266 0.52558 Angle between quadratic step and forces= 81.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024101 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R3 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R4 2.86338 0.00000 0.00000 -0.00001 -0.00001 2.86337 R5 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R6 2.92153 0.00000 0.00000 -0.00002 -0.00002 2.92150 R7 2.68455 0.00001 0.00000 0.00004 0.00004 2.68459 R8 2.06955 0.00000 0.00000 0.00000 0.00000 2.06954 R9 2.81007 0.00000 0.00000 -0.00001 -0.00001 2.81005 R10 2.70340 0.00001 0.00000 0.00004 0.00004 2.70344 R11 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R12 2.80463 0.00000 0.00000 0.00000 0.00000 2.80463 R13 1.82770 0.00000 0.00000 -0.00001 -0.00001 1.82769 R14 2.06566 0.00000 0.00000 -0.00001 -0.00001 2.06565 R15 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R16 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R17 2.68291 -0.00001 0.00000 -0.00005 -0.00005 2.68286 R18 1.81908 -0.00001 0.00000 -0.00001 -0.00001 1.81907 R19 2.69006 0.00001 0.00000 0.00002 0.00002 2.69008 A1 1.90771 0.00000 0.00000 -0.00001 -0.00001 1.90770 A2 1.89434 0.00000 0.00000 -0.00002 -0.00002 1.89432 A3 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A4 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A5 1.92125 0.00000 0.00000 -0.00002 -0.00002 1.92123 A6 1.92493 0.00000 0.00000 0.00004 0.00004 1.92497 A7 1.93552 0.00000 0.00000 -0.00002 -0.00002 1.93550 A8 1.95393 0.00000 0.00000 0.00004 0.00004 1.95397 A9 1.85176 0.00000 0.00000 0.00002 0.00002 1.85178 A10 1.90845 0.00000 0.00000 0.00003 0.00003 1.90849 A11 1.89428 0.00000 0.00000 -0.00003 -0.00003 1.89425 A12 1.91843 0.00000 0.00000 -0.00005 -0.00005 1.91837 A13 1.88347 0.00000 0.00000 -0.00002 -0.00002 1.88345 A14 2.00493 0.00000 0.00000 0.00001 0.00001 2.00494 A15 1.81074 0.00000 0.00000 0.00004 0.00004 1.81078 A16 1.91747 0.00000 0.00000 0.00001 0.00001 1.91749 A17 1.89430 0.00000 0.00000 -0.00002 -0.00002 1.89428 A18 1.94735 0.00000 0.00000 -0.00002 -0.00002 1.94733 A19 2.04235 0.00000 0.00000 -0.00001 -0.00001 2.04234 A20 2.12468 0.00000 0.00000 0.00002 0.00002 2.12470 A21 2.09651 0.00000 0.00000 -0.00002 -0.00002 2.09650 A22 1.94427 0.00000 0.00000 0.00000 0.00000 1.94427 A23 1.95862 0.00000 0.00000 0.00000 0.00000 1.95862 A24 1.93373 0.00000 0.00000 -0.00001 -0.00001 1.93372 A25 1.89477 0.00000 0.00000 0.00000 0.00000 1.89478 A26 1.85207 0.00000 0.00000 0.00002 0.00002 1.85209 A27 1.87590 0.00000 0.00000 -0.00001 -0.00001 1.87589 A28 1.91438 0.00000 0.00000 0.00001 0.00001 1.91438 A29 1.78389 0.00000 0.00000 0.00001 0.00001 1.78390 A30 1.88678 0.00000 0.00000 -0.00002 -0.00002 1.88676 A31 1.77526 0.00000 0.00000 -0.00002 -0.00002 1.77524 D1 -1.15100 0.00000 0.00000 0.00030 0.00030 -1.15070 D2 0.98574 0.00000 0.00000 0.00036 0.00036 0.98609 D3 3.07853 0.00000 0.00000 0.00033 0.00033 3.07886 D4 0.95179 0.00000 0.00000 0.00028 0.00028 0.95207 D5 3.08852 0.00000 0.00000 0.00034 0.00034 3.08886 D6 -1.10188 0.00000 0.00000 0.00032 0.00032 -1.10156 D7 3.04364 0.00000 0.00000 0.00030 0.00030 3.04394 D8 -1.10282 0.00000 0.00000 0.00036 0.00036 -1.10246 D9 0.98997 0.00000 0.00000 0.00033 0.00033 0.99031 D10 0.84020 0.00000 0.00000 0.00017 0.00017 0.84037 D11 2.98558 0.00000 0.00000 0.00017 0.00017 2.98575 D12 -1.16738 0.00000 0.00000 0.00018 0.00018 -1.16720 D13 2.99229 0.00000 0.00000 0.00020 0.00020 2.99248 D14 -1.14553 0.00000 0.00000 0.00020 0.00020 -1.14532 D15 0.98470 0.00000 0.00000 0.00021 0.00021 0.98491 D16 -1.21312 0.00000 0.00000 0.00015 0.00015 -1.21297 D17 0.93226 0.00000 0.00000 0.00016 0.00016 0.93241 D18 3.06248 0.00000 0.00000 0.00017 0.00017 3.06265 D19 2.66696 0.00000 0.00000 -0.00004 -0.00004 2.66691 D20 0.58601 0.00000 0.00000 -0.00001 -0.00001 0.58600 D21 -1.50044 0.00000 0.00000 -0.00001 -0.00001 -1.50045 D22 1.22216 0.00000 0.00000 -0.00011 -0.00011 1.22205 D23 -2.13100 0.00000 0.00000 -0.00015 -0.00015 -2.13115 D24 -2.93399 0.00000 0.00000 -0.00012 -0.00012 -2.93411 D25 -0.00397 0.00000 0.00000 -0.00016 -0.00016 -0.00413 D26 -0.83228 0.00000 0.00000 -0.00015 -0.00015 -0.83244 D27 2.09774 0.00000 0.00000 -0.00020 -0.00020 2.09754 D28 2.94254 0.00000 0.00000 -0.00002 -0.00002 2.94253 D29 0.94268 0.00000 0.00000 0.00000 0.00000 0.94267 D30 -1.17257 0.00000 0.00000 0.00001 0.00001 -1.17256 D31 0.80165 0.00000 0.00000 -0.00028 -0.00028 0.80137 D32 2.93036 0.00000 0.00000 -0.00028 -0.00028 2.93009 D33 -1.25585 0.00000 0.00000 -0.00030 -0.00030 -1.25615 D34 -2.55795 0.00000 0.00000 -0.00033 -0.00033 -2.55827 D35 -0.42923 0.00000 0.00000 -0.00032 -0.00032 -0.42956 D36 1.66774 0.00000 0.00000 -0.00034 -0.00034 1.66740 D37 1.45335 0.00000 0.00000 0.00003 0.00003 1.45338 D38 1.83313 0.00000 0.00000 0.00010 0.00010 1.83322 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.518743D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.088 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5152 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(5,7) 1.546 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4206 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0952 -DE/DX = 0.0 ! ! R9 R(7,9) 1.487 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4841 -DE/DX = 0.0 ! ! R13 R(11,17) 0.9672 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0931 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4197 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4235 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3037 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5379 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.963 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6308 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0794 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2903 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8971 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.9519 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.0979 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.3462 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.534 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.9178 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9146 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.874 -DE/DX = 0.0 ! ! A15 A(5,7,19) 103.7476 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.8632 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.5355 -DE/DX = 0.0 ! ! A18 A(9,7,19) 111.5749 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.0178 -DE/DX = 0.0 ! ! A20 A(7,9,12) 121.7354 -DE/DX = 0.0 ! ! A21 A(10,9,12) 120.1213 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.3987 -DE/DX = 0.0 ! ! A23 A(9,12,14) 112.2206 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.7943 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.5624 -DE/DX = 0.0 ! ! A26 A(13,12,15) 106.1158 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.481 -DE/DX = 0.0 ! ! A28 A(5,16,17) 109.6857 -DE/DX = 0.0 ! ! A29 A(11,17,16) 102.2095 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.1044 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.7148 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.9472 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 56.4785 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 176.3865 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 54.5335 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 176.9592 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -63.1328 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.3876 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -63.1867 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 56.7213 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 48.1401 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 171.061 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -66.8862 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 171.4453 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.6338 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 56.419 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.5066 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 53.4143 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 175.4671 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 152.8054 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 33.5759 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -85.9689 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 70.0245 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -122.0975 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -168.1054 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -0.2274 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -47.6864 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 120.1916 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 168.5953 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 54.0114 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -67.183 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 45.9313 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 167.8974 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -71.955 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -146.5595 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -24.5933 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 95.5543 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 83.2708 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 15:39:56 2017.