Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224563/Gau-97200.inp" -scrdir="/scratch/7224563/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 97213. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r006.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.91344 -1.83485 1.74947 6 -2.14634 -1.42321 0.76016 1 -2.03833 -2.22349 0.01846 1 -3.18805 -1.08869 0.77221 6 -1.21363 -0.25818 0.43893 1 -1.33903 0.53506 1.18764 6 0.25636 -0.68866 0.36336 1 0.36332 -1.49506 -0.37147 1 0.53601 -1.09887 1.34263 6 1.23552 0.4306 -0.0048 1 1.06915 0.77009 -1.02939 6 1.29102 1.60055 0.96452 1 1.45918 1.25986 1.99287 1 0.34943 2.15758 0.93035 1 2.09892 2.28624 0.68956 8 -1.49123 0.31961 -0.84979 8 -2.76105 1.03057 -0.74542 1 -3.26044 0.59988 -1.46229 8 2.59895 -0.14684 0.00842 8 2.81904 -0.93263 -1.03235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 estimate D2E/DX2 ! ! R2 R(2,3) 1.0965 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.098 estimate D2E/DX2 ! ! R6 R(5,7) 1.5336 estimate D2E/DX2 ! ! R7 R(5,16) 1.4393 estimate D2E/DX2 ! ! R8 R(7,8) 1.0962 estimate D2E/DX2 ! ! R9 R(7,9) 1.0979 estimate D2E/DX2 ! ! R10 R(7,10) 1.532 estimate D2E/DX2 ! ! R11 R(10,11) 1.0921 estimate D2E/DX2 ! ! R12 R(10,12) 1.5203 estimate D2E/DX2 ! ! R13 R(10,19) 1.4807 estimate D2E/DX2 ! ! R14 R(12,13) 1.0963 estimate D2E/DX2 ! ! R15 R(12,14) 1.0946 estimate D2E/DX2 ! ! R16 R(12,15) 1.0948 estimate D2E/DX2 ! ! R17 R(16,17) 1.459 estimate D2E/DX2 ! ! R18 R(17,18) 0.9741 estimate D2E/DX2 ! ! R19 R(19,20) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3832 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8815 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2771 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9279 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7621 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5295 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.7606 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.4447 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.1428 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.2353 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.3681 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.6805 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.454 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.7623 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.7962 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.3488 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.2994 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.9361 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.8054 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.6148 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.5448 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.3768 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.6566 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.117 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.3775 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8961 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.4136 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6265 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.4845 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.9534 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.4223 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2588 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2046 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.3351 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.7606 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.5857 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.69 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.2143 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.4394 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.8665 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.0378 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -60.384 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 55.9555 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -60.482 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 177.9603 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 178.7847 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 62.3472 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -59.2104 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -66.0358 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 177.5267 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 55.969 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 70.9964 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -49.6489 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -166.8148 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -66.6742 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 61.2485 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 178.3072 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 55.9547 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -176.1226 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -59.0638 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 172.4101 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -59.6672 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 57.3915 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 52.4272 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -67.9997 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 173.0225 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -179.9345 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.6386 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.3391 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -65.9846 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 173.5885 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 54.6108 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 73.378 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -45.0132 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -162.9065 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -124.1474 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.913439 -1.834849 1.749465 2 6 0 -2.146343 -1.423207 0.760159 3 1 0 -2.038331 -2.223492 0.018459 4 1 0 -3.188049 -1.088691 0.772207 5 6 0 -1.213626 -0.258178 0.438933 6 1 0 -1.339025 0.535064 1.187644 7 6 0 0.256359 -0.688663 0.363361 8 1 0 0.363318 -1.495062 -0.371465 9 1 0 0.536008 -1.098873 1.342632 10 6 0 1.235520 0.430600 -0.004804 11 1 0 1.069148 0.770086 -1.029393 12 6 0 1.291018 1.600548 0.964522 13 1 0 1.459179 1.259857 1.992867 14 1 0 0.349426 2.157584 0.930347 15 1 0 2.098917 2.286243 0.689559 16 8 0 -1.491226 0.319605 -0.849787 17 8 0 -2.761046 1.030574 -0.745417 18 1 0 -3.260436 0.599881 -1.462287 19 8 0 2.598946 -0.146843 0.008415 20 8 0 2.819040 -0.932628 -1.032345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096549 0.000000 3 H 1.778489 1.096468 0.000000 4 H 1.770993 1.094165 1.782628 0.000000 5 C 2.166362 1.526578 2.172417 2.167757 0.000000 6 H 2.502415 2.160864 3.076630 2.495608 1.097964 7 C 2.818342 2.543616 2.782132 3.491579 1.533585 8 H 3.130083 2.753931 2.539797 3.753043 2.161800 9 H 2.589781 2.763960 3.105708 3.767504 2.141182 10 C 4.257424 3.931764 4.214599 4.741303 2.582563 11 H 4.837723 4.283972 4.440262 4.982423 2.902476 12 C 4.763049 4.582609 5.157798 5.227909 3.162965 13 H 4.583776 4.660278 5.316445 5.348123 3.444275 14 H 4.661656 4.368053 5.072154 4.803857 2.918994 15 H 5.848573 5.638017 6.156696 6.272880 4.184475 16 O 3.402359 2.461402 2.742356 2.737402 1.439338 17 O 3.892753 2.943749 3.419762 2.641363 2.336252 18 H 4.249431 3.205207 3.414320 2.801692 2.922385 19 O 5.122718 4.971116 5.081034 5.912678 3.838417 20 O 5.563167 5.301770 5.134644 6.274224 4.345335 6 7 8 9 10 6 H 0.000000 7 C 2.173062 0.000000 8 H 3.074118 1.096216 0.000000 9 H 2.491891 1.097929 1.767743 0.000000 10 C 2.839212 1.532009 2.145542 2.155038 0.000000 11 H 3.281735 2.174474 2.462105 3.066553 1.092114 12 C 2.846430 2.583099 3.496897 2.828406 1.520346 13 H 3.000609 2.810480 3.792170 2.615083 2.174484 14 H 2.355767 2.903663 3.877722 3.287751 2.154563 15 H 3.890265 3.514469 4.293756 3.785261 2.161251 16 O 2.054437 2.354227 2.638398 3.305822 2.856827 17 O 2.450387 3.645531 4.034889 4.445791 4.108651 18 H 3.273859 4.166675 4.325537 5.016605 4.729327 19 O 4.166917 2.430487 2.638188 2.634807 1.480725 20 O 4.936798 2.928284 2.604547 3.298543 2.328469 11 12 13 14 15 11 H 0.000000 12 C 2.171311 0.000000 13 H 3.086431 1.096286 0.000000 14 H 2.506737 1.094556 1.779442 0.000000 15 H 2.512758 1.094753 1.778017 1.770664 0.000000 16 O 2.605898 3.559974 4.203528 3.151990 4.373371 17 O 3.849530 4.434860 5.035977 3.708554 5.220642 18 H 4.354499 5.254186 5.886291 4.602417 6.016388 19 O 2.063513 2.382896 2.686247 3.349729 2.575635 20 O 2.441591 3.569217 3.975943 4.415944 3.720841 16 17 18 19 20 16 O 0.000000 17 O 1.459045 0.000000 18 H 1.893097 0.974058 0.000000 19 O 4.205186 5.539322 6.087111 0.000000 20 O 4.492194 5.922318 6.284382 1.322528 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.913439 -1.834849 1.749465 2 6 0 -2.146343 -1.423207 0.760159 3 1 0 -2.038331 -2.223492 0.018459 4 1 0 -3.188049 -1.088691 0.772207 5 6 0 -1.213626 -0.258178 0.438933 6 1 0 -1.339025 0.535064 1.187644 7 6 0 0.256359 -0.688663 0.363361 8 1 0 0.363318 -1.495062 -0.371465 9 1 0 0.536008 -1.098873 1.342632 10 6 0 1.235520 0.430600 -0.004804 11 1 0 1.069148 0.770086 -1.029393 12 6 0 1.291018 1.600548 0.964522 13 1 0 1.459179 1.259857 1.992867 14 1 0 0.349426 2.157584 0.930347 15 1 0 2.098917 2.286243 0.689559 16 8 0 -1.491226 0.319605 -0.849787 17 8 0 -2.761046 1.030574 -0.745417 18 1 0 -3.260436 0.599881 -1.462287 19 8 0 2.598946 -0.146843 0.008415 20 8 0 2.819040 -0.932628 -1.032345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5683636 0.8166344 0.7589588 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 487.9885107284 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 = 487.9767245297 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.70D-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) = -497.864150751 A.U. after 19 cycles NFock= 19 Conv=0.61D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36730 -19.32257 -19.32058 -19.32010 -10.35966 Alpha occ. eigenvalues -- -10.35915 -10.30576 -10.29441 -10.28925 -1.28741 Alpha occ. eigenvalues -- -1.22846 -1.03150 -0.98672 -0.88894 -0.84931 Alpha occ. eigenvalues -- -0.80445 -0.72060 -0.68167 -0.64074 -0.61330 Alpha occ. eigenvalues -- -0.59626 -0.58068 -0.56495 -0.54667 -0.53920 Alpha occ. eigenvalues -- -0.51593 -0.49680 -0.49038 -0.47794 -0.47327 Alpha occ. eigenvalues -- -0.44669 -0.44337 -0.43905 -0.41036 -0.36766 Alpha occ. eigenvalues -- -0.36521 -0.35656 Alpha virt. eigenvalues -- 0.02691 0.03394 0.03612 0.04289 0.05246 Alpha virt. eigenvalues -- 0.05490 0.05802 0.06380 0.06890 0.07533 Alpha virt. eigenvalues -- 0.08096 0.08533 0.10711 0.10933 0.11314 Alpha virt. eigenvalues -- 0.11382 0.11816 0.12420 0.12734 0.13196 Alpha virt. eigenvalues -- 0.13300 0.14202 0.14291 0.14568 0.15005 Alpha virt. eigenvalues -- 0.15135 0.15767 0.16083 0.16508 0.17111 Alpha virt. eigenvalues -- 0.17818 0.18287 0.19331 0.19906 0.20296 Alpha virt. eigenvalues -- 0.20752 0.21828 0.22324 0.22735 0.22970 Alpha virt. eigenvalues -- 0.23149 0.24135 0.24838 0.25303 0.25375 Alpha virt. eigenvalues -- 0.25656 0.26310 0.26817 0.27088 0.27647 Alpha virt. eigenvalues -- 0.28201 0.28552 0.28693 0.29499 0.29831 Alpha virt. eigenvalues -- 0.30495 0.30974 0.31473 0.32135 0.33085 Alpha virt. eigenvalues -- 0.33247 0.33685 0.34243 0.34735 0.35336 Alpha virt. eigenvalues -- 0.36160 0.36377 0.37557 0.37666 0.37861 Alpha virt. eigenvalues -- 0.38558 0.38654 0.39327 0.39727 0.40022 Alpha virt. eigenvalues -- 0.40811 0.41107 0.41315 0.41921 0.42106 Alpha virt. eigenvalues -- 0.42794 0.43067 0.43723 0.43800 0.44353 Alpha virt. eigenvalues -- 0.44633 0.45251 0.45911 0.46172 0.46626 Alpha virt. eigenvalues -- 0.46909 0.47622 0.47880 0.48539 0.49451 Alpha virt. eigenvalues -- 0.49614 0.51035 0.51275 0.52057 0.52636 Alpha virt. eigenvalues -- 0.53146 0.53684 0.53922 0.54573 0.54921 Alpha virt. eigenvalues -- 0.56081 0.56659 0.57518 0.57905 0.58950 Alpha virt. eigenvalues -- 0.59603 0.60061 0.60726 0.61091 0.61515 Alpha virt. eigenvalues -- 0.62095 0.62673 0.63413 0.64283 0.64848 Alpha virt. eigenvalues -- 0.66676 0.66856 0.67178 0.67799 0.69144 Alpha virt. eigenvalues -- 0.69541 0.70107 0.71003 0.72438 0.72633 Alpha virt. eigenvalues -- 0.73840 0.74655 0.74942 0.75538 0.75980 Alpha virt. eigenvalues -- 0.76570 0.77177 0.78122 0.79117 0.79607 Alpha virt. eigenvalues -- 0.80592 0.80720 0.80858 0.82164 0.82394 Alpha virt. eigenvalues -- 0.82691 0.83887 0.84164 0.84924 0.85278 Alpha virt. eigenvalues -- 0.85808 0.86834 0.87024 0.88026 0.88658 Alpha virt. eigenvalues -- 0.88874 0.89058 0.90526 0.91184 0.91524 Alpha virt. eigenvalues -- 0.92515 0.92889 0.93265 0.93977 0.94883 Alpha virt. eigenvalues -- 0.95450 0.96075 0.96233 0.96447 0.96914 Alpha virt. eigenvalues -- 0.97883 0.98974 0.99627 0.99830 1.00425 Alpha virt. eigenvalues -- 1.00960 1.01398 1.01942 1.02404 1.02918 Alpha virt. eigenvalues -- 1.04315 1.05043 1.05981 1.06264 1.06319 Alpha virt. eigenvalues -- 1.07799 1.08308 1.08691 1.09135 1.09870 Alpha virt. eigenvalues -- 1.10905 1.11601 1.12007 1.12607 1.13152 Alpha virt. eigenvalues -- 1.14550 1.15380 1.15764 1.16786 1.16990 Alpha virt. eigenvalues -- 1.17575 1.18938 1.19770 1.20314 1.20504 Alpha virt. eigenvalues -- 1.21253 1.22057 1.23455 1.24390 1.24911 Alpha virt. eigenvalues -- 1.26376 1.27519 1.27969 1.28972 1.29266 Alpha virt. eigenvalues -- 1.29905 1.30303 1.31954 1.32475 1.33387 Alpha virt. eigenvalues -- 1.34154 1.34796 1.35900 1.36922 1.37940 Alpha virt. eigenvalues -- 1.38239 1.39105 1.40130 1.41104 1.42050 Alpha virt. eigenvalues -- 1.42378 1.43363 1.43876 1.44472 1.45617 Alpha virt. eigenvalues -- 1.46860 1.47675 1.48225 1.48834 1.49619 Alpha virt. eigenvalues -- 1.50574 1.51445 1.52449 1.52762 1.53678 Alpha virt. eigenvalues -- 1.54012 1.55240 1.56059 1.56303 1.57304 Alpha virt. eigenvalues -- 1.57843 1.58126 1.59170 1.59479 1.60451 Alpha virt. eigenvalues -- 1.60833 1.61418 1.62212 1.62568 1.63401 Alpha virt. eigenvalues -- 1.64471 1.65252 1.66738 1.67224 1.67799 Alpha virt. eigenvalues -- 1.68451 1.68846 1.69017 1.71410 1.72103 Alpha virt. eigenvalues -- 1.72578 1.73183 1.73882 1.74119 1.74313 Alpha virt. eigenvalues -- 1.76306 1.76848 1.78806 1.79088 1.80233 Alpha virt. eigenvalues -- 1.80659 1.82047 1.82639 1.83066 1.84249 Alpha virt. eigenvalues -- 1.85740 1.86643 1.88085 1.88290 1.89147 Alpha virt. eigenvalues -- 1.90147 1.90842 1.91739 1.92174 1.93762 Alpha virt. eigenvalues -- 1.95220 1.95962 1.97050 1.98544 1.98816 Alpha virt. eigenvalues -- 1.99688 2.01427 2.01889 2.02926 2.03710 Alpha virt. eigenvalues -- 2.06517 2.07396 2.07448 2.08650 2.09262 Alpha virt. eigenvalues -- 2.10434 2.11306 2.11709 2.12738 2.12830 Alpha virt. eigenvalues -- 2.14543 2.14871 2.15240 2.16422 2.17152 Alpha virt. eigenvalues -- 2.18352 2.19434 2.20385 2.21655 2.23322 Alpha virt. eigenvalues -- 2.23886 2.24114 2.26924 2.28791 2.28974 Alpha virt. eigenvalues -- 2.30528 2.31853 2.32834 2.33415 2.34972 Alpha virt. eigenvalues -- 2.36177 2.36751 2.37474 2.39078 2.39988 Alpha virt. eigenvalues -- 2.40296 2.42614 2.44210 2.45926 2.46223 Alpha virt. eigenvalues -- 2.47341 2.49638 2.50927 2.51523 2.53965 Alpha virt. eigenvalues -- 2.54196 2.57852 2.58281 2.60970 2.61548 Alpha virt. eigenvalues -- 2.64729 2.65489 2.68519 2.69726 2.71740 Alpha virt. eigenvalues -- 2.73002 2.73734 2.75372 2.75838 2.77563 Alpha virt. eigenvalues -- 2.79054 2.82036 2.83579 2.84768 2.85796 Alpha virt. eigenvalues -- 2.86685 2.90801 2.93393 2.95222 2.96236 Alpha virt. eigenvalues -- 2.98712 3.00233 3.01704 3.03186 3.05778 Alpha virt. eigenvalues -- 3.10401 3.12180 3.14409 3.17193 3.20012 Alpha virt. eigenvalues -- 3.21293 3.21842 3.24594 3.25795 3.26964 Alpha virt. eigenvalues -- 3.29014 3.29845 3.30972 3.31844 3.34684 Alpha virt. eigenvalues -- 3.35708 3.36098 3.37228 3.39018 3.42022 Alpha virt. eigenvalues -- 3.43153 3.44659 3.45312 3.46619 3.47767 Alpha virt. eigenvalues -- 3.48734 3.50272 3.51315 3.52858 3.53542 Alpha virt. eigenvalues -- 3.54568 3.56182 3.57149 3.59210 3.60983 Alpha virt. eigenvalues -- 3.61847 3.63376 3.63669 3.65712 3.65939 Alpha virt. eigenvalues -- 3.66952 3.67876 3.68674 3.70090 3.72148 Alpha virt. eigenvalues -- 3.73644 3.74752 3.75500 3.76261 3.78324 Alpha virt. eigenvalues -- 3.80232 3.81822 3.82334 3.84769 3.84992 Alpha virt. eigenvalues -- 3.86501 3.87557 3.89005 3.90219 3.91807 Alpha virt. eigenvalues -- 3.92525 3.94656 3.97176 3.97476 3.99201 Alpha virt. eigenvalues -- 4.00049 4.02311 4.02564 4.02952 4.04201 Alpha virt. eigenvalues -- 4.06149 4.07385 4.08689 4.09475 4.10741 Alpha virt. eigenvalues -- 4.13694 4.14518 4.14775 4.16223 4.17190 Alpha virt. eigenvalues -- 4.17910 4.20156 4.21339 4.21996 4.25162 Alpha virt. eigenvalues -- 4.27076 4.28821 4.30055 4.32152 4.33521 Alpha virt. eigenvalues -- 4.34820 4.36456 4.36553 4.38277 4.39186 Alpha virt. eigenvalues -- 4.41763 4.44579 4.45110 4.45984 4.46936 Alpha virt. eigenvalues -- 4.49244 4.50057 4.52336 4.53081 4.54958 Alpha virt. eigenvalues -- 4.56749 4.57844 4.60112 4.60895 4.61205 Alpha virt. eigenvalues -- 4.62888 4.63514 4.64250 4.65366 4.67576 Alpha virt. eigenvalues -- 4.69010 4.71347 4.72795 4.75051 4.77003 Alpha virt. eigenvalues -- 4.78227 4.79781 4.83212 4.84412 4.86337 Alpha virt. eigenvalues -- 4.88682 4.91126 4.91690 4.93887 4.94691 Alpha virt. eigenvalues -- 4.96280 4.97631 4.99569 5.00658 5.01926 Alpha virt. eigenvalues -- 5.04645 5.05869 5.07540 5.09822 5.10956 Alpha virt. eigenvalues -- 5.11074 5.12843 5.15308 5.17025 5.17587 Alpha virt. eigenvalues -- 5.17930 5.19945 5.20946 5.22778 5.24685 Alpha virt. eigenvalues -- 5.26710 5.27786 5.29637 5.31181 5.32883 Alpha virt. eigenvalues -- 5.36185 5.36968 5.40739 5.42365 5.43824 Alpha virt. eigenvalues -- 5.47560 5.50437 5.51136 5.54246 5.55739 Alpha virt. eigenvalues -- 5.57262 5.61356 5.63910 5.64924 5.65823 Alpha virt. eigenvalues -- 5.71492 5.76800 5.80603 5.82364 5.85482 Alpha virt. eigenvalues -- 5.86162 5.89391 5.91542 5.92836 5.94347 Alpha virt. eigenvalues -- 5.97137 5.98288 6.00919 6.04517 6.07767 Alpha virt. eigenvalues -- 6.16411 6.20166 6.20384 6.24123 6.26933 Alpha virt. eigenvalues -- 6.28871 6.29775 6.33106 6.40449 6.42262 Alpha virt. eigenvalues -- 6.43353 6.46985 6.47497 6.50235 6.52922 Alpha virt. eigenvalues -- 6.56725 6.57640 6.59472 6.59646 6.63326 Alpha virt. eigenvalues -- 6.65042 6.67675 6.68474 6.70581 6.75594 Alpha virt. eigenvalues -- 6.75979 6.77685 6.80534 6.82650 6.88235 Alpha virt. eigenvalues -- 6.88907 6.93301 6.94396 6.96656 6.97391 Alpha virt. eigenvalues -- 6.99752 7.07510 7.08926 7.10328 7.14813 Alpha virt. eigenvalues -- 7.18512 7.20710 7.22970 7.25757 7.32341 Alpha virt. eigenvalues -- 7.34862 7.44682 7.45730 7.51365 7.69893 Alpha virt. eigenvalues -- 7.77855 7.86424 7.91788 8.10336 8.28782 Alpha virt. eigenvalues -- 8.32255 13.24829 14.63738 14.80574 15.42171 Alpha virt. eigenvalues -- 17.10123 17.34759 17.37604 17.92435 18.82577 Beta occ. eigenvalues -- -19.35849 -19.32257 -19.32009 -19.30361 -10.35999 Beta occ. eigenvalues -- -10.35915 -10.30552 -10.29439 -10.28923 -1.25869 Beta occ. eigenvalues -- -1.22845 -1.03126 -0.96060 -0.88127 -0.83941 Beta occ. eigenvalues -- -0.80381 -0.71676 -0.67883 -0.63982 -0.59979 Beta occ. eigenvalues -- -0.57868 -0.57631 -0.55739 -0.54303 -0.51377 Beta occ. eigenvalues -- -0.50175 -0.48970 -0.48396 -0.47636 -0.47312 Beta occ. eigenvalues -- -0.44530 -0.44078 -0.42087 -0.41018 -0.35918 Beta occ. eigenvalues -- -0.34692 Beta virt. eigenvalues -- -0.03099 0.02693 0.03391 0.03623 0.04317 Beta virt. eigenvalues -- 0.05248 0.05535 0.05807 0.06427 0.06940 Beta virt. eigenvalues -- 0.07578 0.08116 0.08566 0.10731 0.10935 Beta virt. eigenvalues -- 0.11345 0.11429 0.11875 0.12437 0.12749 Beta virt. eigenvalues -- 0.13205 0.13397 0.14294 0.14343 0.14925 Beta virt. eigenvalues -- 0.15036 0.15222 0.15777 0.16159 0.16570 Beta virt. eigenvalues -- 0.17123 0.17827 0.18319 0.19397 0.19945 Beta virt. eigenvalues -- 0.20355 0.21112 0.22097 0.22514 0.22803 Beta virt. eigenvalues -- 0.23010 0.23487 0.24258 0.24901 0.25341 Beta virt. eigenvalues -- 0.25477 0.25744 0.26396 0.26914 0.27184 Beta virt. eigenvalues -- 0.27805 0.28364 0.28633 0.28861 0.29619 Beta virt. eigenvalues -- 0.29899 0.30560 0.31023 0.31504 0.32176 Beta virt. eigenvalues -- 0.33118 0.33266 0.33755 0.34270 0.34770 Beta virt. eigenvalues -- 0.35367 0.36211 0.36408 0.37607 0.37673 Beta virt. eigenvalues -- 0.37869 0.38607 0.38663 0.39338 0.39738 Beta virt. eigenvalues -- 0.40046 0.40854 0.41133 0.41360 0.41965 Beta virt. eigenvalues -- 0.42113 0.42812 0.43075 0.43782 0.43803 Beta virt. eigenvalues -- 0.44397 0.44648 0.45294 0.45950 0.46199 Beta virt. eigenvalues -- 0.46634 0.46944 0.47638 0.47886 0.48569 Beta virt. eigenvalues -- 0.49463 0.49694 0.51050 0.51287 0.52075 Beta virt. eigenvalues -- 0.52661 0.53147 0.53708 0.53940 0.54590 Beta virt. eigenvalues -- 0.54951 0.56159 0.56691 0.57581 0.57949 Beta virt. eigenvalues -- 0.58974 0.59645 0.60099 0.60752 0.61156 Beta virt. eigenvalues -- 0.61570 0.62172 0.62732 0.63450 0.64322 Beta virt. eigenvalues -- 0.64948 0.66702 0.66904 0.67200 0.67865 Beta virt. eigenvalues -- 0.69165 0.69603 0.70120 0.71118 0.72488 Beta virt. eigenvalues -- 0.72717 0.73885 0.74731 0.75021 0.75623 Beta virt. eigenvalues -- 0.76009 0.76628 0.77227 0.78176 0.79181 Beta virt. eigenvalues -- 0.79730 0.80743 0.80792 0.81087 0.82304 Beta virt. eigenvalues -- 0.82643 0.83272 0.83992 0.84201 0.84932 Beta virt. eigenvalues -- 0.85341 0.85850 0.86877 0.87116 0.88130 Beta virt. eigenvalues -- 0.88690 0.88940 0.89132 0.90545 0.91201 Beta virt. eigenvalues -- 0.91625 0.92564 0.92908 0.93454 0.93998 Beta virt. eigenvalues -- 0.94928 0.95506 0.96190 0.96301 0.96486 Beta virt. eigenvalues -- 0.97017 0.97920 0.99077 0.99679 0.99906 Beta virt. eigenvalues -- 1.00454 1.01101 1.01417 1.01985 1.02597 Beta virt. eigenvalues -- 1.03004 1.04341 1.05123 1.06042 1.06305 Beta virt. eigenvalues -- 1.06567 1.07841 1.08379 1.08872 1.09182 Beta virt. eigenvalues -- 1.09894 1.10999 1.11636 1.12044 1.12643 Beta virt. eigenvalues -- 1.13232 1.14587 1.15415 1.15790 1.16835 Beta virt. eigenvalues -- 1.16988 1.17652 1.19004 1.19787 1.20361 Beta virt. eigenvalues -- 1.20522 1.21344 1.22114 1.23494 1.24410 Beta virt. eigenvalues -- 1.24945 1.26488 1.27780 1.28002 1.28988 Beta virt. eigenvalues -- 1.29284 1.30019 1.30319 1.32034 1.32519 Beta virt. eigenvalues -- 1.33427 1.34265 1.34958 1.35958 1.36951 Beta virt. eigenvalues -- 1.38012 1.38338 1.39167 1.40211 1.41217 Beta virt. eigenvalues -- 1.42113 1.42415 1.43528 1.43950 1.44504 Beta virt. eigenvalues -- 1.45845 1.46966 1.47733 1.48301 1.48888 Beta virt. eigenvalues -- 1.49661 1.50731 1.51543 1.52532 1.52888 Beta virt. eigenvalues -- 1.53771 1.54032 1.55315 1.56114 1.56325 Beta virt. eigenvalues -- 1.57343 1.57926 1.58170 1.59229 1.59511 Beta virt. eigenvalues -- 1.60509 1.60890 1.61476 1.62288 1.62609 Beta virt. eigenvalues -- 1.63464 1.64501 1.65315 1.66816 1.67289 Beta virt. eigenvalues -- 1.67849 1.68516 1.68931 1.69083 1.71452 Beta virt. eigenvalues -- 1.72188 1.72647 1.73202 1.73950 1.74173 Beta virt. eigenvalues -- 1.74417 1.76352 1.76914 1.78847 1.79193 Beta virt. eigenvalues -- 1.80309 1.80760 1.82103 1.82681 1.83118 Beta virt. eigenvalues -- 1.84316 1.85765 1.86690 1.88197 1.88417 Beta virt. eigenvalues -- 1.89232 1.90229 1.90914 1.91803 1.92300 Beta virt. eigenvalues -- 1.93852 1.95288 1.96333 1.97162 1.98687 Beta virt. eigenvalues -- 1.98946 1.99988 2.01529 2.02057 2.03018 Beta virt. eigenvalues -- 2.04271 2.06766 2.07475 2.08089 2.08951 Beta virt. eigenvalues -- 2.09577 2.11310 2.11568 2.11814 2.13031 Beta virt. eigenvalues -- 2.13155 2.14663 2.15228 2.16121 2.16639 Beta virt. eigenvalues -- 2.17250 2.18649 2.19672 2.20884 2.21822 Beta virt. eigenvalues -- 2.23773 2.24356 2.24422 2.27487 2.29167 Beta virt. eigenvalues -- 2.29224 2.30634 2.32111 2.33182 2.33773 Beta virt. eigenvalues -- 2.35146 2.36403 2.37033 2.37625 2.39335 Beta virt. eigenvalues -- 2.40313 2.40429 2.42846 2.44353 2.46001 Beta virt. eigenvalues -- 2.46488 2.47508 2.49767 2.51135 2.51761 Beta virt. eigenvalues -- 2.54164 2.54338 2.58024 2.58471 2.61263 Beta virt. eigenvalues -- 2.61932 2.65092 2.65548 2.69105 2.69912 Beta virt. eigenvalues -- 2.71852 2.73174 2.73891 2.75641 2.76176 Beta virt. eigenvalues -- 2.77728 2.79194 2.82286 2.83782 2.84930 Beta virt. eigenvalues -- 2.86061 2.86899 2.90974 2.93448 2.95409 Beta virt. eigenvalues -- 2.96372 2.99066 3.00500 3.01998 3.03556 Beta virt. eigenvalues -- 3.06103 3.10476 3.12416 3.14550 3.17225 Beta virt. eigenvalues -- 3.20165 3.21333 3.22147 3.25056 3.26462 Beta virt. eigenvalues -- 3.27473 3.29414 3.30056 3.31147 3.31952 Beta virt. eigenvalues -- 3.34792 3.35921 3.36414 3.37287 3.39155 Beta virt. eigenvalues -- 3.42116 3.43224 3.44766 3.45329 3.46724 Beta virt. eigenvalues -- 3.47883 3.48822 3.50306 3.51431 3.52937 Beta virt. eigenvalues -- 3.53579 3.54663 3.56280 3.57216 3.59287 Beta virt. eigenvalues -- 3.61015 3.61877 3.63407 3.63744 3.65743 Beta virt. eigenvalues -- 3.65996 3.66994 3.67907 3.68707 3.70130 Beta virt. eigenvalues -- 3.72177 3.73690 3.74800 3.75541 3.76280 Beta virt. eigenvalues -- 3.78361 3.80265 3.81886 3.82342 3.84795 Beta virt. eigenvalues -- 3.85057 3.86561 3.87650 3.89148 3.90286 Beta virt. eigenvalues -- 3.91848 3.92581 3.94724 3.97357 3.97568 Beta virt. eigenvalues -- 3.99283 4.00147 4.02374 4.02605 4.03013 Beta virt. eigenvalues -- 4.04266 4.06220 4.07462 4.08724 4.09549 Beta virt. eigenvalues -- 4.10833 4.13737 4.14644 4.14889 4.16319 Beta virt. eigenvalues -- 4.17303 4.17967 4.20281 4.21489 4.22207 Beta virt. eigenvalues -- 4.25257 4.27275 4.29031 4.30122 4.32219 Beta virt. eigenvalues -- 4.33568 4.35214 4.36595 4.37143 4.39263 Beta virt. eigenvalues -- 4.40261 4.41894 4.44653 4.45453 4.46181 Beta virt. eigenvalues -- 4.47022 4.49292 4.50237 4.52399 4.53249 Beta virt. eigenvalues -- 4.55697 4.57033 4.58123 4.60345 4.61070 Beta virt. eigenvalues -- 4.61290 4.63182 4.63690 4.64425 4.65397 Beta virt. eigenvalues -- 4.67947 4.69479 4.71504 4.73169 4.75577 Beta virt. eigenvalues -- 4.77358 4.78475 4.79912 4.83312 4.84562 Beta virt. eigenvalues -- 4.86417 4.88924 4.91206 4.91733 4.94017 Beta virt. eigenvalues -- 4.94729 4.96385 4.97708 4.99619 5.00722 Beta virt. eigenvalues -- 5.02017 5.04772 5.05932 5.07576 5.09969 Beta virt. eigenvalues -- 5.11002 5.11133 5.12859 5.15331 5.17046 Beta virt. eigenvalues -- 5.17681 5.17949 5.20024 5.20973 5.22877 Beta virt. eigenvalues -- 5.24709 5.26736 5.27839 5.29668 5.31209 Beta virt. eigenvalues -- 5.32928 5.36232 5.37045 5.40785 5.42388 Beta virt. eigenvalues -- 5.43917 5.47608 5.50568 5.51179 5.54328 Beta virt. eigenvalues -- 5.55873 5.57333 5.61440 5.63968 5.64962 Beta virt. eigenvalues -- 5.66025 5.71728 5.76942 5.80787 5.82734 Beta virt. eigenvalues -- 5.85913 5.86602 5.89548 5.91782 5.92931 Beta virt. eigenvalues -- 5.94968 5.97520 5.99368 6.01570 6.05316 Beta virt. eigenvalues -- 6.07893 6.16716 6.21140 6.24021 6.26948 Beta virt. eigenvalues -- 6.28811 6.29983 6.30288 6.33525 6.40961 Beta virt. eigenvalues -- 6.42310 6.43429 6.47542 6.49084 6.52880 Beta virt. eigenvalues -- 6.53376 6.56827 6.57835 6.59822 6.61490 Beta virt. eigenvalues -- 6.65102 6.65401 6.68503 6.69272 6.71168 Beta virt. eigenvalues -- 6.75625 6.80044 6.81638 6.82561 6.83560 Beta virt. eigenvalues -- 6.88642 6.90194 6.93458 6.96350 6.97166 Beta virt. eigenvalues -- 6.99279 7.01994 7.07719 7.09080 7.14038 Beta virt. eigenvalues -- 7.16267 7.19157 7.21735 7.23414 7.28305 Beta virt. eigenvalues -- 7.32464 7.36290 7.45723 7.47782 7.51396 Beta virt. eigenvalues -- 7.69913 7.78845 7.86455 7.93012 8.10338 Beta virt. eigenvalues -- 8.29766 8.32258 13.27774 14.63804 14.81916 Beta virt. eigenvalues -- 15.42171 17.10112 17.34765 17.37618 17.92442 Beta virt. eigenvalues -- 18.82589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388317 0.389522 0.008009 -0.008264 0.015923 0.010752 2 C 0.389522 6.188658 0.382219 0.448842 -0.286621 -0.056556 3 H 0.008009 0.382219 0.401418 -0.014721 -0.019008 -0.004213 4 H -0.008264 0.448842 -0.014721 0.374202 -0.049371 -0.015923 5 C 0.015923 -0.286621 -0.019008 -0.049371 5.589053 0.391920 6 H 0.010752 -0.056556 -0.004213 -0.015923 0.391920 0.542754 7 C -0.002665 0.046158 -0.013991 -0.000147 -0.165047 -0.030967 8 H -0.003841 -0.037188 -0.028895 0.000437 -0.010726 0.016880 9 H -0.021405 -0.003788 -0.004892 0.003141 -0.036420 -0.040338 10 C -0.004778 0.007442 0.010987 0.002747 0.007875 -0.030118 11 H -0.000521 0.007621 0.001641 0.000849 0.016293 -0.011542 12 C 0.000660 -0.002464 -0.000191 -0.000595 -0.024337 -0.005703 13 H -0.000350 0.002158 0.000252 0.000193 0.004974 0.000293 14 H 0.000230 -0.002380 -0.000709 -0.000569 -0.014116 -0.000006 15 H -0.000015 -0.001450 -0.000005 -0.000083 -0.006694 0.003627 16 O -0.002842 0.072225 0.023057 -0.002009 -0.126774 -0.023300 17 O -0.002199 -0.026325 -0.000397 -0.013000 -0.039081 -0.008289 18 H -0.001562 0.021616 0.000807 0.006238 -0.028320 0.002703 19 O 0.000115 -0.000072 -0.000190 -0.000419 -0.001091 0.005404 20 O 0.000661 0.002981 0.000398 0.000189 -0.015690 -0.000681 7 8 9 10 11 12 1 H -0.002665 -0.003841 -0.021405 -0.004778 -0.000521 0.000660 2 C 0.046158 -0.037188 -0.003788 0.007442 0.007621 -0.002464 3 H -0.013991 -0.028895 -0.004892 0.010987 0.001641 -0.000191 4 H -0.000147 0.000437 0.003141 0.002747 0.000849 -0.000595 5 C -0.165047 -0.010726 -0.036420 0.007875 0.016293 -0.024337 6 H -0.030967 0.016880 -0.040338 -0.030118 -0.011542 -0.005703 7 C 5.981540 0.452238 0.262804 -0.107169 -0.057777 0.077342 8 H 0.452238 0.576890 -0.060241 -0.100897 -0.040511 0.027867 9 H 0.262804 -0.060241 0.664976 -0.035242 0.020379 -0.052145 10 C -0.107169 -0.100897 -0.035242 5.880578 0.297606 -0.162444 11 H -0.057777 -0.040511 0.020379 0.297606 0.605116 -0.096147 12 C 0.077342 0.027867 -0.052145 -0.162444 -0.096147 6.026849 13 H -0.024253 0.001053 -0.019121 0.003815 0.000416 0.387371 14 H 0.005394 0.003440 0.010686 -0.008375 0.001799 0.326379 15 H 0.012541 0.003916 -0.010691 -0.050962 -0.045933 0.479721 16 O 0.046398 -0.012218 0.001035 -0.025218 -0.023491 0.010451 17 O 0.003340 -0.003350 0.002569 -0.016799 0.001455 -0.002420 18 H -0.001800 -0.000799 0.001026 0.002779 0.000368 -0.000198 19 O 0.050180 0.003676 -0.016418 -0.068130 -0.079642 0.028840 20 O 0.038415 -0.007356 -0.017724 -0.091183 0.051165 -0.009500 13 14 15 16 17 18 1 H -0.000350 0.000230 -0.000015 -0.002842 -0.002199 -0.001562 2 C 0.002158 -0.002380 -0.001450 0.072225 -0.026325 0.021616 3 H 0.000252 -0.000709 -0.000005 0.023057 -0.000397 0.000807 4 H 0.000193 -0.000569 -0.000083 -0.002009 -0.013000 0.006238 5 C 0.004974 -0.014116 -0.006694 -0.126774 -0.039081 -0.028320 6 H 0.000293 -0.000006 0.003627 -0.023300 -0.008289 0.002703 7 C -0.024253 0.005394 0.012541 0.046398 0.003340 -0.001800 8 H 0.001053 0.003440 0.003916 -0.012218 -0.003350 -0.000799 9 H -0.019121 0.010686 -0.010691 0.001035 0.002569 0.001026 10 C 0.003815 -0.008375 -0.050962 -0.025218 -0.016799 0.002779 11 H 0.000416 0.001799 -0.045933 -0.023491 0.001455 0.000368 12 C 0.387371 0.326379 0.479721 0.010451 -0.002420 -0.000198 13 H 0.409971 -0.034038 0.001165 -0.002895 -0.000645 -0.000051 14 H -0.034038 0.379123 -0.023567 0.015254 0.002333 -0.000100 15 H 0.001165 -0.023567 0.453289 -0.000696 0.000543 -0.000011 16 O -0.002895 0.015254 -0.000696 8.668528 -0.174476 0.045616 17 O -0.000645 0.002333 0.000543 -0.174476 8.423883 0.172726 18 H -0.000051 -0.000100 -0.000011 0.045616 0.172726 0.593964 19 O 0.006047 -0.004640 0.030122 0.007167 0.000275 0.000001 20 O -0.002672 -0.000484 -0.004700 -0.002501 -0.000167 -0.000007 19 20 1 H 0.000115 0.000661 2 C -0.000072 0.002981 3 H -0.000190 0.000398 4 H -0.000419 0.000189 5 C -0.001091 -0.015690 6 H 0.005404 -0.000681 7 C 0.050180 0.038415 8 H 0.003676 -0.007356 9 H -0.016418 -0.017724 10 C -0.068130 -0.091183 11 H -0.079642 0.051165 12 C 0.028840 -0.009500 13 H 0.006047 -0.002672 14 H -0.004640 -0.000484 15 H 0.030122 -0.004700 16 O 0.007167 -0.002501 17 O 0.000275 -0.000167 18 H 0.000001 -0.000007 19 O 8.537407 -0.235374 20 O -0.235374 8.660043 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003453 -0.000715 0.000399 -0.001176 0.005376 0.002022 2 C -0.000715 0.002021 0.000111 0.001002 -0.002485 0.000181 3 H 0.000399 0.000111 -0.000116 -0.000112 0.001135 0.000156 4 H -0.001176 0.001002 -0.000112 0.000648 -0.003875 -0.000588 5 C 0.005376 -0.002485 0.001135 -0.003875 -0.022295 0.006920 6 H 0.002022 0.000181 0.000156 -0.000588 0.006920 0.010903 7 C -0.003409 0.007439 0.000522 0.003488 0.020175 -0.006210 8 H -0.002270 -0.002834 -0.001489 0.000678 0.003210 -0.004462 9 H -0.003968 -0.003921 -0.000812 0.000694 -0.006492 -0.006794 10 C 0.000750 -0.000193 -0.000085 -0.000626 -0.003715 0.003204 11 H 0.000123 -0.000084 0.000140 -0.000162 -0.003075 0.000742 12 C -0.000535 0.000058 -0.000025 0.000222 -0.000820 -0.002604 13 H 0.000049 -0.000016 0.000040 -0.000042 -0.000550 -0.000469 14 H -0.000282 -0.000513 -0.000100 0.000126 0.001514 -0.002679 15 H 0.000021 0.000195 -0.000004 0.000022 0.000693 0.000493 16 O 0.000065 0.000225 -0.000028 0.000011 0.001826 0.000076 17 O -0.000086 0.000243 0.000031 0.000228 0.001032 0.000015 18 H -0.000026 0.000037 0.000009 -0.000030 -0.000260 -0.000099 19 O -0.000321 -0.001050 -0.000251 0.000068 0.001834 -0.000441 20 O 0.000144 0.001037 0.000207 0.000019 0.001042 0.000219 7 8 9 10 11 12 1 H -0.003409 -0.002270 -0.003968 0.000750 0.000123 -0.000535 2 C 0.007439 -0.002834 -0.003921 -0.000193 -0.000084 0.000058 3 H 0.000522 -0.001489 -0.000812 -0.000085 0.000140 -0.000025 4 H 0.003488 0.000678 0.000694 -0.000626 -0.000162 0.000222 5 C 0.020175 0.003210 -0.006492 -0.003715 -0.003075 -0.000820 6 H -0.006210 -0.004462 -0.006794 0.003204 0.000742 -0.002604 7 C 0.054006 -0.029357 -0.040123 0.013482 0.000391 -0.000998 8 H -0.029357 0.014971 0.017549 0.002596 0.001508 0.000524 9 H -0.040123 0.017549 0.043721 -0.007609 -0.000787 0.001007 10 C 0.013482 0.002596 -0.007609 -0.016085 0.010026 -0.007470 11 H 0.000391 0.001508 -0.000787 0.010026 -0.000020 -0.002003 12 C -0.000998 0.000524 0.001007 -0.007470 -0.002003 0.011124 13 H 0.001544 0.000261 0.000359 -0.000348 0.000299 0.000979 14 H -0.006353 0.000869 0.003672 0.006865 0.000406 -0.003725 15 H 0.003366 -0.000435 -0.001767 -0.010301 0.000202 0.004186 16 O -0.000558 -0.001102 -0.001259 0.001067 -0.000133 0.000151 17 O -0.001258 -0.000190 -0.000067 0.000522 0.000163 -0.000288 18 H 0.000193 0.000096 0.000075 -0.000020 -0.000023 0.000023 19 O -0.015126 0.003119 0.023443 -0.027122 -0.004098 0.007541 20 O 0.007658 -0.004908 -0.013464 0.020320 -0.003903 -0.002474 13 14 15 16 17 18 1 H 0.000049 -0.000282 0.000021 0.000065 -0.000086 -0.000026 2 C -0.000016 -0.000513 0.000195 0.000225 0.000243 0.000037 3 H 0.000040 -0.000100 -0.000004 -0.000028 0.000031 0.000009 4 H -0.000042 0.000126 0.000022 0.000011 0.000228 -0.000030 5 C -0.000550 0.001514 0.000693 0.001826 0.001032 -0.000260 6 H -0.000469 -0.002679 0.000493 0.000076 0.000015 -0.000099 7 C 0.001544 -0.006353 0.003366 -0.000558 -0.001258 0.000193 8 H 0.000261 0.000869 -0.000435 -0.001102 -0.000190 0.000096 9 H 0.000359 0.003672 -0.001767 -0.001259 -0.000067 0.000075 10 C -0.000348 0.006865 -0.010301 0.001067 0.000522 -0.000020 11 H 0.000299 0.000406 0.000202 -0.000133 0.000163 -0.000023 12 C 0.000979 -0.003725 0.004186 0.000151 -0.000288 0.000023 13 H -0.004209 0.004230 -0.002563 0.000352 0.000007 -0.000005 14 H 0.004230 0.000061 -0.002625 -0.000706 -0.000186 0.000052 15 H -0.002563 -0.002625 0.005709 0.000218 0.000012 -0.000010 16 O 0.000352 -0.000706 0.000218 -0.000424 0.000310 -0.000015 17 O 0.000007 -0.000186 0.000012 0.000310 -0.000486 0.000094 18 H -0.000005 0.000052 -0.000010 -0.000015 0.000094 -0.000083 19 O -0.000761 -0.001199 0.003435 -0.000453 -0.000035 -0.000004 20 O 0.000008 0.000255 -0.000247 0.000206 0.000014 -0.000001 19 20 1 H -0.000321 0.000144 2 C -0.001050 0.001037 3 H -0.000251 0.000207 4 H 0.000068 0.000019 5 C 0.001834 0.001042 6 H -0.000441 0.000219 7 C -0.015126 0.007658 8 H 0.003119 -0.004908 9 H 0.023443 -0.013464 10 C -0.027122 0.020320 11 H -0.004098 -0.003903 12 C 0.007541 -0.002474 13 H -0.000761 0.000008 14 H -0.001199 0.000255 15 H 0.003435 -0.000247 16 O -0.000453 0.000206 17 O -0.000035 0.000014 18 H -0.000004 -0.000001 19 O 0.451089 -0.154200 20 O -0.154200 0.860284 Mulliken charges and spin densities: 1 2 1 H 0.234255 -0.000387 2 C -1.152600 0.000738 3 H 0.258423 -0.000271 4 H 0.268259 0.000595 5 C 0.797258 0.001192 6 H 0.253302 0.000586 7 C -0.572534 0.008871 8 H 0.219624 -0.001666 9 H 0.351812 0.003458 10 C 0.487488 -0.014742 11 H 0.350856 -0.000289 12 C -1.009337 0.004874 13 H 0.266318 -0.000833 14 H 0.344346 -0.000315 15 H 0.159884 0.000601 16 O -0.493311 -0.000170 17 O -0.319975 0.000072 18 H 0.185004 0.000003 19 O -0.263258 0.285468 20 O -0.365813 0.712216 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.391663 0.000675 5 C 1.050559 0.001778 7 C -0.001098 0.010663 10 C 0.838344 -0.015032 12 C -0.238789 0.004327 16 O -0.493311 -0.000170 17 O -0.134971 0.000075 19 O -0.263258 0.285468 20 O -0.365813 0.712216 Electronic spatial extent (au): = 1589.3941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9428 Y= 0.1404 Z= 1.3457 Tot= 3.2389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3896 YY= -54.9389 ZZ= -52.7957 XY= 6.7653 XZ= 4.9505 YZ= -0.7212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6815 YY= 0.7692 ZZ= 2.9123 XY= 6.7653 XZ= 4.9505 YZ= -0.7212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.1919 YYY= 0.8647 ZZZ= -10.1639 XYY= 4.8245 XXY= 7.3057 XXZ= -11.9884 XZZ= -9.3425 YZZ= 1.7413 YYZ= -0.7944 XYZ= -2.4949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1297.3434 YYYY= -399.0953 ZZZZ= -240.7393 XXXY= 15.7478 XXXZ= 85.2878 YYYX= -9.5458 YYYZ= 3.6833 ZZZX= 24.1653 ZZZY= -7.3492 XXYY= -296.3566 XXZZ= -231.6363 YYZZ= -108.1802 XXYZ= -13.3448 YYXZ= 1.8453 ZZXY= -7.0503 N-N= 4.879767245297D+02 E-N=-2.142717682158D+03 KE= 4.946842767015D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.06776 -0.02418 -0.02260 2 C(13) 0.00093 1.04985 0.37461 0.35019 3 H(1) -0.00001 -0.03797 -0.01355 -0.01266 4 H(1) 0.00008 0.35247 0.12577 0.11757 5 C(13) -0.00022 -0.25281 -0.09021 -0.08433 6 H(1) 0.00016 0.70684 0.25222 0.23578 7 C(13) 0.00467 5.25542 1.87527 1.75302 8 H(1) -0.00020 -0.89855 -0.32063 -0.29972 9 H(1) -0.00016 -0.72812 -0.25981 -0.24287 10 C(13) -0.00978 -10.99247 -3.92239 -3.66669 11 H(1) 0.00260 11.62163 4.14689 3.87656 12 C(13) 0.00050 0.55878 0.19939 0.18639 13 H(1) -0.00011 -0.49075 -0.17511 -0.16370 14 H(1) -0.00033 -1.46784 -0.52376 -0.48962 15 H(1) -0.00009 -0.41418 -0.14779 -0.13816 16 O(17) 0.00033 -0.19752 -0.07048 -0.06588 17 O(17) -0.00004 0.02327 0.00830 0.00776 18 H(1) 0.00000 -0.01056 -0.00377 -0.00352 19 O(17) 0.04038 -24.47609 -8.73368 -8.16435 20 O(17) 0.03817 -23.14120 -8.25735 -7.71907 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001156 -0.000821 -0.000334 2 Atom 0.002247 -0.000955 -0.001291 3 Atom 0.001804 -0.000711 -0.001094 4 Atom 0.001248 -0.000640 -0.000607 5 Atom 0.004204 -0.002335 -0.001869 6 Atom 0.002032 -0.001143 -0.000889 7 Atom 0.011158 0.002705 -0.013863 8 Atom 0.012456 -0.005873 -0.006583 9 Atom 0.002964 -0.004231 0.001266 10 Atom 0.010387 -0.002009 -0.008378 11 Atom 0.007646 0.000644 -0.008290 12 Atom -0.001159 0.001452 -0.000293 13 Atom -0.002159 -0.000277 0.002436 14 Atom 0.000301 0.001090 -0.001391 15 Atom -0.004042 0.006843 -0.002801 16 Atom 0.002685 -0.001150 -0.001535 17 Atom 0.001672 -0.000782 -0.000890 18 Atom 0.001100 -0.000536 -0.000565 19 Atom -0.493373 0.692809 -0.199435 20 Atom -0.963126 1.298957 -0.335830 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000588 -0.001119 -0.000361 2 Atom 0.001286 -0.001208 -0.000405 3 Atom 0.001007 -0.000392 -0.000009 4 Atom 0.000091 -0.000422 -0.000040 5 Atom 0.000045 -0.001200 0.000276 6 Atom -0.001160 -0.001577 0.000520 7 Atom 0.015251 -0.003032 0.002634 8 Atom 0.005315 -0.003537 0.000892 9 Atom 0.002298 -0.006903 -0.002695 10 Atom -0.008584 -0.004169 0.004314 11 Atom -0.013271 0.004402 -0.001769 12 Atom -0.005887 -0.004993 0.005524 13 Atom -0.002457 -0.003420 0.004642 14 Atom -0.003065 -0.001572 0.001658 15 Atom -0.002599 -0.001173 0.004650 16 Atom -0.001164 0.000330 -0.000128 17 Atom -0.000774 -0.000125 0.000100 18 Atom -0.000368 0.000246 -0.000044 19 Atom 0.618585 -0.419999 -1.006507 20 Atom 1.238127 -0.792272 -1.842343 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.541 -0.193 -0.180 0.0164 0.8715 0.4901 1 H(1) Bbb -0.0009 -0.488 -0.174 -0.163 0.5209 -0.4259 0.7398 Bcc 0.0019 1.029 0.367 0.343 0.8535 0.2432 -0.4610 Baa -0.0017 -0.223 -0.080 -0.075 0.2870 0.0267 0.9576 2 C(13) Bbb -0.0014 -0.189 -0.067 -0.063 -0.3116 0.9479 0.0669 Bcc 0.0031 0.412 0.147 0.137 0.9058 0.3176 -0.2804 Baa -0.0012 -0.654 -0.233 -0.218 0.2807 -0.5348 0.7970 3 H(1) Bbb -0.0010 -0.520 -0.186 -0.173 -0.1990 0.7799 0.5934 Bcc 0.0022 1.174 0.419 0.392 0.9389 0.3252 -0.1125 Baa -0.0007 -0.376 -0.134 -0.126 0.1873 0.3086 0.9326 4 H(1) Bbb -0.0006 -0.341 -0.122 -0.114 -0.1110 0.9499 -0.2920 Bcc 0.0013 0.717 0.256 0.239 0.9760 0.0488 -0.2122 Baa -0.0025 -0.338 -0.121 -0.113 -0.1024 0.8336 -0.5428 5 C(13) Bbb -0.0019 -0.257 -0.092 -0.086 0.1566 0.5524 0.8187 Bcc 0.0044 0.595 0.212 0.198 0.9823 -0.0012 -0.1871 Baa -0.0016 -0.843 -0.301 -0.281 0.3382 -0.1975 0.9201 6 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 0.3399 0.9374 0.0763 Bcc 0.0031 1.655 0.591 0.552 0.8776 -0.2869 -0.3841 Baa -0.0160 -2.153 -0.768 -0.718 0.3065 -0.3724 0.8760 7 C(13) Bbb -0.0067 -0.903 -0.322 -0.301 -0.5198 0.7055 0.4817 Bcc 0.0228 3.056 1.091 1.019 0.7974 0.6030 -0.0227 Baa -0.0090 -4.775 -1.704 -1.593 -0.2808 0.6811 -0.6762 8 H(1) Bbb -0.0054 -2.893 -1.032 -0.965 -0.0625 0.6901 0.7210 Bcc 0.0144 7.669 2.736 2.558 0.9577 0.2447 -0.1512 Baa -0.0055 -2.918 -1.041 -0.973 0.2640 0.7712 0.5793 9 H(1) Bbb -0.0045 -2.385 -0.851 -0.796 0.6399 -0.5894 0.4930 Bcc 0.0099 5.303 1.892 1.769 0.7217 0.2405 -0.6491 Baa -0.0106 -1.417 -0.505 -0.473 -0.0117 -0.4598 0.8879 10 C(13) Bbb -0.0055 -0.744 -0.266 -0.248 0.5137 0.7591 0.3999 Bcc 0.0161 2.161 0.771 0.721 0.8579 -0.4608 -0.2273 Baa -0.0106 -5.664 -2.021 -1.889 -0.5520 -0.5525 0.6245 11 H(1) Bbb -0.0080 -4.284 -1.529 -1.429 0.2794 0.5831 0.7629 Bcc 0.0186 9.949 3.550 3.319 0.7856 -0.5956 0.1675 Baa -0.0060 -0.811 -0.289 -0.270 0.8450 0.4212 0.3294 12 C(13) Bbb -0.0050 -0.673 -0.240 -0.224 0.0191 -0.6394 0.7686 Bcc 0.0111 1.483 0.529 0.495 -0.5344 0.6432 0.5484 Baa -0.0040 -2.125 -0.758 -0.709 0.8689 -0.0418 0.4932 13 H(1) Bbb -0.0037 -1.990 -0.710 -0.664 0.3018 0.8346 -0.4609 Bcc 0.0077 4.114 1.468 1.372 -0.3923 0.5493 0.7378 Baa -0.0024 -1.297 -0.463 -0.433 0.7781 0.4957 0.3858 14 H(1) Bbb -0.0022 -1.183 -0.422 -0.395 -0.0945 -0.5148 0.8521 Bcc 0.0046 2.481 0.885 0.827 -0.6210 0.6995 0.3537 Baa -0.0048 -2.549 -0.909 -0.850 0.6458 -0.1548 0.7477 15 H(1) Bbb -0.0045 -2.428 -0.866 -0.810 0.7345 0.3933 -0.5530 Bcc 0.0093 4.976 1.776 1.660 -0.2084 0.9063 0.3677 Baa -0.0016 0.114 0.041 0.038 0.0177 0.3324 0.9430 16 O(17) Bbb -0.0015 0.106 0.038 0.035 0.2794 0.9039 -0.3238 Bcc 0.0030 -0.220 -0.078 -0.073 0.9600 -0.2692 0.0769 Baa -0.0010 0.075 0.027 0.025 0.2329 0.8804 -0.4131 17 O(17) Bbb -0.0009 0.063 0.022 0.021 0.1615 0.3839 0.9091 Bcc 0.0019 -0.138 -0.049 -0.046 0.9590 -0.2785 -0.0528 Baa -0.0006 -0.330 -0.118 -0.110 0.2458 0.8852 -0.3949 18 H(1) Bbb -0.0006 -0.318 -0.113 -0.106 -0.0412 0.4166 0.9082 Bcc 0.0012 0.648 0.231 0.216 0.9685 -0.2069 0.1389 Baa -0.8562 61.957 22.108 20.667 0.1333 0.5020 0.8545 19 O(17) Bbb -0.7567 54.755 19.538 18.264 0.9329 -0.3545 0.0628 Bcc 1.6130 -116.712 -41.646 -38.931 0.3345 0.7888 -0.5156 Baa -1.5370 111.218 39.685 37.098 -0.2706 0.6047 0.7490 20 O(17) Bbb -1.5002 108.551 38.734 36.209 0.8988 -0.1200 0.4216 Bcc 3.0372 -219.769 -78.419 -73.307 0.3449 0.7873 -0.5110 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000382108 0.001847811 -0.003681471 2 6 0.000693383 0.000521195 -0.000117935 3 1 0.000116034 0.003195618 0.002342975 4 1 0.003814845 -0.000696585 -0.000251651 5 6 0.000140546 0.001496369 -0.005176697 6 1 0.000649835 -0.002437812 -0.001794949 7 6 -0.000799167 0.001160554 0.000601972 8 1 -0.000559367 0.002745758 0.002030286 9 1 -0.000937075 0.001704742 -0.003183277 10 6 0.004877755 -0.003324967 0.000587565 11 1 -0.000059128 -0.000743258 0.003062069 12 6 -0.000349970 -0.000656987 -0.000467302 13 1 -0.000825174 0.000512338 -0.003777882 14 1 0.002872408 -0.002407492 -0.000232865 15 1 -0.002970784 -0.002800435 0.000607797 16 8 -0.012689440 0.004361363 0.008243148 17 8 0.009068376 -0.013277212 -0.009087727 18 1 0.006206322 0.004540239 0.008924531 19 8 -0.003810097 -0.008453406 -0.014960447 20 8 -0.005057196 0.012712167 0.016331860 ------------------------------------------------------------------- Cartesian Forces: Max 0.016331860 RMS 0.005321978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021246222 RMS 0.003927838 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00322 0.00343 0.00414 0.00497 0.00514 Eigenvalues --- 0.00624 0.01171 0.03347 0.03747 0.04191 Eigenvalues --- 0.04793 0.04872 0.05012 0.05596 0.05603 Eigenvalues --- 0.05689 0.05775 0.07533 0.08014 0.08635 Eigenvalues --- 0.12425 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16469 0.16961 Eigenvalues --- 0.19056 0.19639 0.21988 0.25000 0.25000 Eigenvalues --- 0.29095 0.29239 0.29742 0.30333 0.33908 Eigenvalues --- 0.33912 0.34067 0.34076 0.34096 0.34104 Eigenvalues --- 0.34269 0.34291 0.34336 0.34487 0.34569 Eigenvalues --- 0.37084 0.39676 0.52556 0.61306 RFO step: Lambda=-3.76534435D-03 EMin= 3.21676190D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03958499 RMS(Int)= 0.00125615 Iteration 2 RMS(Cart)= 0.00114039 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07218 -0.00410 0.00000 -0.01189 -0.01189 2.06029 R2 2.07202 -0.00391 0.00000 -0.01134 -0.01134 2.06068 R3 2.06767 -0.00385 0.00000 -0.01108 -0.01108 2.05659 R4 2.88481 -0.00667 0.00000 -0.02214 -0.02214 2.86268 R5 2.07485 -0.00306 0.00000 -0.00892 -0.00892 2.06593 R6 2.89806 -0.00746 0.00000 -0.02530 -0.02530 2.87276 R7 2.71995 -0.00949 0.00000 -0.02369 -0.02369 2.69626 R8 2.07155 -0.00344 0.00000 -0.00996 -0.00996 2.06158 R9 2.07478 -0.00371 0.00000 -0.01083 -0.01083 2.06395 R10 2.89508 -0.00745 0.00000 -0.02515 -0.02515 2.86992 R11 2.06380 -0.00309 0.00000 -0.00886 -0.00886 2.05494 R12 2.87304 -0.00664 0.00000 -0.02161 -0.02161 2.85143 R13 2.79816 -0.00981 0.00000 -0.02815 -0.02815 2.77002 R14 2.07168 -0.00383 0.00000 -0.01111 -0.01111 2.06057 R15 2.06841 -0.00369 0.00000 -0.01064 -0.01064 2.05777 R16 2.06878 -0.00410 0.00000 -0.01183 -0.01183 2.05695 R17 2.75720 -0.01756 0.00000 -0.04688 -0.04688 2.71031 R18 1.84070 -0.01176 0.00000 -0.02221 -0.02221 1.81849 R19 2.49922 -0.02125 0.00000 -0.03444 -0.03444 2.46477 A1 1.89164 0.00060 0.00000 0.00306 0.00305 1.89469 A2 1.88289 0.00062 0.00000 0.00461 0.00461 1.88750 A3 1.92470 -0.00055 0.00000 -0.00323 -0.00323 1.92146 A4 1.90115 0.00062 0.00000 0.00360 0.00359 1.90474 A5 1.93316 -0.00076 0.00000 -0.00507 -0.00508 1.92809 A6 1.92910 -0.00047 0.00000 -0.00254 -0.00254 1.92656 A7 1.91568 0.00034 0.00000 0.00214 0.00214 1.91783 A8 1.96253 -0.00056 0.00000 -0.00463 -0.00464 1.95789 A9 1.95726 -0.00039 0.00000 -0.00349 -0.00349 1.95377 A10 1.92397 -0.00005 0.00000 -0.00049 -0.00049 1.92348 A11 1.87393 0.00018 0.00000 0.00544 0.00544 1.87937 A12 1.82702 0.00050 0.00000 0.00140 0.00138 1.82840 A13 1.91033 0.00070 0.00000 0.00315 0.00316 1.91349 A14 1.88081 0.00061 0.00000 0.00064 0.00061 1.88141 A15 2.00357 -0.00240 0.00000 -0.01245 -0.01247 1.99111 A16 1.87359 -0.00015 0.00000 0.00545 0.00544 1.87903 A17 1.89018 0.00075 0.00000 0.00352 0.00352 1.89370 A18 1.90129 0.00061 0.00000 0.00078 0.00075 1.90205 A19 1.93392 0.00048 0.00000 0.00011 0.00007 1.93399 A20 2.01786 -0.00167 0.00000 -0.01094 -0.01096 2.00690 A21 1.87701 0.00017 0.00000 0.00092 0.00093 1.87794 A22 1.94389 0.00034 0.00000 -0.00021 -0.00025 1.94364 A23 1.84406 0.00000 0.00000 0.00757 0.00756 1.85162 A24 1.83464 0.00083 0.00000 0.00466 0.00466 1.83930 A25 1.94390 -0.00076 0.00000 -0.00484 -0.00485 1.93905 A26 1.91805 -0.00078 0.00000 -0.00539 -0.00540 1.91264 A27 1.92708 -0.00031 0.00000 -0.00103 -0.00103 1.92605 A28 1.89589 0.00061 0.00000 0.00211 0.00209 1.89798 A29 1.89341 0.00070 0.00000 0.00546 0.00546 1.89888 A30 1.88414 0.00061 0.00000 0.00415 0.00415 1.88829 A31 1.87487 -0.00270 0.00000 -0.01065 -0.01065 1.86422 A32 1.74985 -0.00085 0.00000 -0.00522 -0.00522 1.74463 A33 1.95834 -0.00388 0.00000 -0.01530 -0.01530 1.94304 D1 -1.05305 0.00007 0.00000 0.00230 0.00230 -1.05074 D2 1.09538 -0.00014 0.00000 -0.00001 -0.00001 1.09537 D3 -3.13436 -0.00014 0.00000 -0.00373 -0.00372 -3.13808 D4 3.13618 0.00017 0.00000 0.00385 0.00385 3.14003 D5 -0.99858 -0.00004 0.00000 0.00154 0.00153 -0.99704 D6 1.05487 -0.00004 0.00000 -0.00218 -0.00218 1.05269 D7 1.02741 0.00020 0.00000 0.00437 0.00437 1.03178 D8 -3.10735 -0.00001 0.00000 0.00206 0.00205 -3.10529 D9 -1.05390 -0.00001 0.00000 -0.00166 -0.00166 -1.05556 D10 0.97661 0.00007 0.00000 0.00043 0.00043 0.97704 D11 -1.05561 -0.00046 0.00000 -0.00808 -0.00807 -1.06369 D12 3.10599 -0.00011 0.00000 -0.00134 -0.00135 3.10465 D13 3.12038 0.00007 0.00000 -0.00043 -0.00042 3.11996 D14 1.08816 -0.00045 0.00000 -0.00893 -0.00893 1.07924 D15 -1.03342 -0.00010 0.00000 -0.00219 -0.00220 -1.03561 D16 -1.15254 0.00053 0.00000 0.00641 0.00641 -1.14613 D17 3.09843 0.00000 0.00000 -0.00209 -0.00209 3.09633 D18 0.97684 0.00036 0.00000 0.00464 0.00464 0.98148 D19 1.23912 0.00026 0.00000 0.00142 0.00142 1.24055 D20 -0.86654 -0.00005 0.00000 -0.00270 -0.00270 -0.86923 D21 -2.91147 -0.00032 0.00000 -0.00530 -0.00530 -2.91677 D22 -1.16368 0.00011 0.00000 -0.01116 -0.01116 -1.17484 D23 1.06899 -0.00042 0.00000 -0.02071 -0.02071 1.04828 D24 3.11205 -0.00025 0.00000 -0.02076 -0.02075 3.09129 D25 0.97659 -0.00006 0.00000 -0.01296 -0.01297 0.96363 D26 -3.07392 -0.00059 0.00000 -0.02252 -0.02252 -3.09643 D27 -1.03086 -0.00042 0.00000 -0.02256 -0.02256 -1.05342 D28 3.00912 0.00049 0.00000 -0.00414 -0.00415 3.00498 D29 -1.04139 -0.00003 0.00000 -0.01370 -0.01370 -1.05508 D30 1.00167 0.00014 0.00000 -0.01374 -0.01374 0.98793 D31 0.91503 -0.00004 0.00000 0.00034 0.00034 0.91537 D32 -1.18682 0.00021 0.00000 0.00443 0.00442 -1.18240 D33 3.01981 0.00014 0.00000 0.00333 0.00332 3.02313 D34 -3.14045 -0.00050 0.00000 -0.00915 -0.00914 3.13360 D35 1.04089 -0.00025 0.00000 -0.00506 -0.00506 1.03583 D36 -1.03566 -0.00032 0.00000 -0.00616 -0.00616 -1.04182 D37 -1.15165 0.00012 0.00000 0.00218 0.00219 -1.14946 D38 3.02969 0.00036 0.00000 0.00627 0.00627 3.03596 D39 0.95314 0.00029 0.00000 0.00517 0.00517 0.95831 D40 1.28069 0.00050 0.00000 -0.01400 -0.01399 1.26670 D41 -0.78563 -0.00015 0.00000 -0.01844 -0.01843 -0.80406 D42 -2.84325 -0.00091 0.00000 -0.02378 -0.02380 -2.86705 D43 -2.16678 0.00103 0.00000 0.11579 0.11579 -2.05099 Item Value Threshold Converged? Maximum Force 0.021246 0.000450 NO RMS Force 0.003928 0.000300 NO Maximum Displacement 0.197589 0.001800 NO RMS Displacement 0.039734 0.001200 NO Predicted change in Energy=-1.933976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.896171 -1.808761 1.726126 2 6 0 -2.128122 -1.394471 0.744687 3 1 0 -2.023532 -2.184897 0.000775 4 1 0 -3.160665 -1.050822 0.757267 5 6 0 -1.193118 -0.244611 0.431001 6 1 0 -1.306905 0.542423 1.181209 7 6 0 0.258288 -0.690002 0.353192 8 1 0 0.357330 -1.490059 -0.381829 9 1 0 0.534644 -1.099047 1.327461 10 6 0 1.228687 0.420494 -0.009533 11 1 0 1.067176 0.756269 -1.031134 12 6 0 1.256507 1.582235 0.952962 13 1 0 1.410606 1.240149 1.976785 14 1 0 0.311459 2.120835 0.902455 15 1 0 2.055688 2.272820 0.689866 16 8 0 -1.465626 0.331084 -0.845743 17 8 0 -2.709413 1.035196 -0.726358 18 1 0 -3.241645 0.541101 -1.357727 19 8 0 2.580935 -0.144302 0.023472 20 8 0 2.789237 -0.936077 -0.991862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090257 0.000000 3 H 1.770462 1.090466 0.000000 4 H 1.764116 1.088300 1.775240 0.000000 5 C 2.148999 1.514864 2.153925 2.151202 0.000000 6 H 2.484398 2.148606 3.057000 2.480843 1.093243 7 C 2.788953 2.518829 2.750566 3.461605 1.520199 8 H 3.102146 2.730503 2.509520 3.723810 2.148424 9 H 2.563491 2.741757 3.079519 3.739353 2.125762 10 C 4.212697 3.889873 4.167145 4.692458 2.549818 11 H 4.792002 4.241362 4.389507 4.933416 2.872025 12 C 4.694253 4.512192 5.084939 5.146134 3.100076 13 H 4.504825 4.580599 5.237257 5.256643 3.372438 14 H 4.581898 4.281802 4.980416 4.704905 2.842772 15 H 5.774973 5.563838 6.081621 6.185586 4.118155 16 O 3.373250 2.438424 2.712566 2.711542 1.426801 17 O 3.842412 2.899164 3.371669 2.599277 2.297071 18 H 4.103937 3.067005 3.280304 2.648391 2.830787 19 O 5.070890 4.925271 5.036433 5.858857 3.797317 20 O 5.486536 5.235088 5.070269 6.202738 4.285069 6 7 8 9 10 6 H 0.000000 7 C 2.157385 0.000000 8 H 3.056755 1.090943 0.000000 9 H 2.471258 1.092196 1.762386 0.000000 10 C 2.803918 1.518698 2.132623 2.139685 0.000000 11 H 3.252146 2.159249 2.443659 3.047747 1.087428 12 C 2.775678 2.553278 3.468311 2.801894 1.508911 13 H 2.916270 2.772972 3.758522 2.580846 2.156475 14 H 2.277760 2.864493 3.832760 3.255470 2.136396 15 H 3.813492 3.481710 4.265232 3.753610 2.145740 16 O 2.044111 2.334939 2.618196 3.281642 2.822510 17 O 2.418401 3.598469 3.987546 4.392843 4.049731 18 H 3.192087 4.085632 4.246247 4.915352 4.670765 19 O 4.114273 2.408566 2.630542 2.607534 1.465830 20 O 4.866886 2.876704 2.567724 3.238674 2.289230 11 12 13 14 15 11 H 0.000000 12 C 2.157476 0.000000 13 H 3.065887 1.090405 0.000000 14 H 2.484334 1.088924 1.771417 0.000000 15 H 2.497783 1.088493 1.771638 1.763697 0.000000 16 O 2.574925 3.494385 4.131074 3.068784 4.304426 17 O 3.799120 4.341415 4.931890 3.599626 5.122849 18 H 4.326535 5.163005 5.766375 4.497614 5.937442 19 O 2.052970 2.366219 2.664921 3.324752 2.561726 20 O 2.414761 3.531784 3.930578 4.367211 3.696393 16 17 18 19 20 16 O 0.000000 17 O 1.434235 0.000000 18 H 1.860236 0.962304 0.000000 19 O 4.166075 5.471858 6.023282 0.000000 20 O 4.441949 5.847354 6.219924 1.304301 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.887049 -1.816247 1.729615 2 6 0 -2.122270 -1.406414 0.747083 3 1 0 -2.013927 -2.198613 0.005598 4 1 0 -3.156724 -1.068559 0.759567 5 6 0 -1.194072 -0.252305 0.428821 6 1 0 -1.311587 0.536469 1.176621 7 6 0 0.259751 -0.689745 0.351027 8 1 0 0.362609 -1.491578 -0.381530 9 1 0 0.539339 -1.094106 1.326330 10 6 0 1.223519 0.425043 -0.016182 11 1 0 1.059143 0.756632 -1.038694 12 6 0 1.245694 1.589996 0.942570 13 1 0 1.402697 1.252061 1.967330 14 1 0 0.297573 2.123090 0.891260 15 1 0 2.040713 2.284234 0.676495 16 8 0 -1.471041 0.317756 -0.849490 17 8 0 -2.718669 1.015216 -0.731148 18 1 0 -3.248704 0.516108 -1.360421 19 8 0 2.578965 -0.132004 0.017315 20 8 0 2.790768 -0.925835 -0.995687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6414954 0.8389820 0.7773598 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 493.7291274359 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 = 493.7171721016 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001848 0.001053 -0.001448 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866036794 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000294858 -0.000105475 -0.000119390 2 6 -0.000546775 -0.000222197 0.000585551 3 1 0.000042885 -0.000077198 0.000002133 4 1 -0.000208366 -0.000398634 0.000354828 5 6 0.002167481 -0.000802361 -0.002861097 6 1 -0.000116748 -0.000160429 0.000169877 7 6 -0.000622640 -0.000360668 0.001020231 8 1 -0.000232853 -0.000119508 0.000155830 9 1 0.000399794 -0.000150335 -0.000114616 10 6 0.003659139 -0.000781819 0.001724117 11 1 0.000076848 0.000134500 -0.000129782 12 6 -0.000777890 0.001071651 0.000029696 13 1 -0.000060091 0.000049888 0.000093206 14 1 0.000394353 0.000331469 0.000155781 15 1 -0.000090103 0.000156192 0.000200562 16 8 -0.004635193 0.003448240 0.004583745 17 8 0.003758164 -0.003442975 -0.004485792 18 1 -0.001812723 0.001650631 0.000780760 19 8 -0.002201267 -0.001931689 -0.005460359 20 8 0.001100845 0.001710716 0.003314717 ------------------------------------------------------------------- Cartesian Forces: Max 0.005460359 RMS 0.001809018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006487675 RMS 0.001139056 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-03 DEPred=-1.93D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9562D-01 Trust test= 9.75D-01 RLast= 1.65D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00343 0.00414 0.00497 0.00523 Eigenvalues --- 0.00624 0.01171 0.03422 0.03802 0.04218 Eigenvalues --- 0.04828 0.04926 0.05081 0.05640 0.05644 Eigenvalues --- 0.05720 0.05815 0.07486 0.07903 0.08507 Eigenvalues --- 0.12330 0.15650 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16173 0.16405 0.16855 Eigenvalues --- 0.19019 0.19557 0.22094 0.23930 0.25074 Eigenvalues --- 0.29154 0.29519 0.30075 0.31259 0.33910 Eigenvalues --- 0.33936 0.34067 0.34086 0.34100 0.34157 Eigenvalues --- 0.34271 0.34313 0.34330 0.34541 0.35597 Eigenvalues --- 0.36943 0.40922 0.52548 0.58493 RFO step: Lambda=-5.44027139D-04 EMin= 3.21567210D-03 Quartic linear search produced a step of -0.01519. Iteration 1 RMS(Cart)= 0.01631745 RMS(Int)= 0.00016034 Iteration 2 RMS(Cart)= 0.00020673 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06029 -0.00013 0.00018 -0.00224 -0.00206 2.05823 R2 2.06068 0.00006 0.00017 -0.00161 -0.00144 2.05924 R3 2.05659 0.00008 0.00017 -0.00152 -0.00135 2.05524 R4 2.86268 0.00140 0.00034 0.00116 0.00149 2.86417 R5 2.06593 0.00001 0.00014 -0.00136 -0.00122 2.06471 R6 2.87276 0.00149 0.00038 0.00107 0.00145 2.87421 R7 2.69626 0.00040 0.00036 -0.00273 -0.00237 2.69389 R8 2.06158 -0.00004 0.00015 -0.00167 -0.00152 2.06006 R9 2.06395 0.00006 0.00016 -0.00154 -0.00137 2.06258 R10 2.86992 0.00190 0.00038 0.00244 0.00283 2.87275 R11 2.05494 0.00015 0.00013 -0.00096 -0.00082 2.05412 R12 2.85143 0.00153 0.00033 0.00157 0.00190 2.85333 R13 2.77002 -0.00098 0.00043 -0.00720 -0.00677 2.76325 R14 2.06057 0.00006 0.00017 -0.00156 -0.00139 2.05917 R15 2.05777 -0.00019 0.00016 -0.00220 -0.00204 2.05573 R16 2.05695 -0.00001 0.00018 -0.00190 -0.00172 2.05524 R17 2.71031 -0.00288 0.00071 -0.01497 -0.01425 2.69606 R18 1.81849 -0.00036 0.00034 -0.00415 -0.00381 1.81468 R19 2.46477 -0.00344 0.00052 -0.01091 -0.01039 2.45438 A1 1.89469 -0.00015 -0.00005 -0.00116 -0.00120 1.89349 A2 1.88750 -0.00051 -0.00007 -0.00258 -0.00265 1.88485 A3 1.92146 0.00028 0.00005 0.00075 0.00079 1.92226 A4 1.90474 -0.00019 -0.00005 0.00029 0.00023 1.90497 A5 1.92809 -0.00015 0.00008 -0.00161 -0.00153 1.92656 A6 1.92656 0.00069 0.00004 0.00420 0.00424 1.93080 A7 1.91783 -0.00001 -0.00003 -0.00470 -0.00474 1.91309 A8 1.95789 -0.00044 0.00007 -0.00136 -0.00132 1.95657 A9 1.95377 -0.00002 0.00005 0.00230 0.00234 1.95611 A10 1.92348 -0.00009 0.00001 -0.00336 -0.00336 1.92012 A11 1.87937 -0.00027 -0.00008 -0.00139 -0.00146 1.87791 A12 1.82840 0.00087 -0.00002 0.00899 0.00897 1.83737 A13 1.91349 -0.00065 -0.00005 -0.00348 -0.00353 1.90996 A14 1.88141 -0.00008 -0.00001 0.00226 0.00225 1.88367 A15 1.99111 0.00140 0.00019 0.00529 0.00548 1.99659 A16 1.87903 0.00011 -0.00008 -0.00221 -0.00229 1.87674 A17 1.89370 -0.00023 -0.00005 -0.00022 -0.00027 1.89343 A18 1.90205 -0.00060 -0.00001 -0.00205 -0.00208 1.89997 A19 1.93399 -0.00001 0.00000 -0.00253 -0.00253 1.93146 A20 2.00690 -0.00002 0.00017 0.00008 0.00022 2.00712 A21 1.87794 0.00023 -0.00001 0.00493 0.00490 1.88284 A22 1.94364 -0.00020 0.00000 -0.00446 -0.00446 1.93918 A23 1.85162 -0.00031 -0.00011 -0.00325 -0.00335 1.84827 A24 1.83930 0.00031 -0.00007 0.00582 0.00574 1.84503 A25 1.93905 -0.00003 0.00007 -0.00089 -0.00082 1.93823 A26 1.91264 0.00058 0.00008 0.00289 0.00297 1.91561 A27 1.92605 0.00025 0.00002 0.00111 0.00113 1.92718 A28 1.89798 -0.00023 -0.00003 -0.00060 -0.00063 1.89735 A29 1.89888 -0.00015 -0.00008 -0.00040 -0.00048 1.89840 A30 1.88829 -0.00044 -0.00006 -0.00221 -0.00227 1.88602 A31 1.86422 0.00649 0.00016 0.02380 0.02397 1.88819 A32 1.74463 0.00463 0.00008 0.02757 0.02765 1.77228 A33 1.94304 0.00445 0.00023 0.01509 0.01532 1.95836 D1 -1.05074 -0.00002 -0.00003 -0.00377 -0.00381 -1.05455 D2 1.09537 -0.00046 0.00000 -0.01241 -0.01241 1.08296 D3 -3.13808 0.00033 0.00006 -0.00037 -0.00032 -3.13840 D4 3.14003 0.00008 -0.00006 -0.00179 -0.00185 3.13818 D5 -0.99704 -0.00036 -0.00002 -0.01043 -0.01045 -1.00749 D6 1.05269 0.00043 0.00003 0.00161 0.00164 1.05433 D7 1.03178 -0.00005 -0.00007 -0.00385 -0.00392 1.02786 D8 -3.10529 -0.00048 -0.00003 -0.01249 -0.01252 -3.11781 D9 -1.05556 0.00031 0.00003 -0.00045 -0.00043 -1.05599 D10 0.97704 0.00002 -0.00001 -0.00810 -0.00810 0.96893 D11 -1.06369 0.00030 0.00012 -0.00486 -0.00473 -1.06842 D12 3.10465 0.00022 0.00002 -0.00729 -0.00727 3.09737 D13 3.11996 -0.00037 0.00001 -0.01752 -0.01751 3.10245 D14 1.07924 -0.00010 0.00014 -0.01428 -0.01414 1.06510 D15 -1.03561 -0.00018 0.00003 -0.01671 -0.01668 -1.05229 D16 -1.14613 -0.00026 -0.00010 -0.01590 -0.01600 -1.16213 D17 3.09633 0.00001 0.00003 -0.01266 -0.01263 3.08370 D18 0.98148 -0.00007 -0.00007 -0.01509 -0.01517 0.96631 D19 1.24055 -0.00006 -0.00002 -0.00321 -0.00325 1.23730 D20 -0.86923 0.00014 0.00004 0.00212 0.00216 -0.86707 D21 -2.91677 -0.00006 0.00008 0.00215 0.00225 -2.91452 D22 -1.17484 0.00014 0.00017 -0.00528 -0.00512 -1.17996 D23 1.04828 -0.00016 0.00031 -0.01360 -0.01329 1.03499 D24 3.09129 0.00038 0.00032 -0.00288 -0.00256 3.08873 D25 0.96363 0.00009 0.00020 -0.00632 -0.00613 0.95750 D26 -3.09643 -0.00022 0.00034 -0.01464 -0.01430 -3.11073 D27 -1.05342 0.00033 0.00034 -0.00392 -0.00357 -1.05699 D28 3.00498 -0.00024 0.00006 -0.01021 -0.01014 2.99483 D29 -1.05508 -0.00055 0.00021 -0.01852 -0.01831 -1.07340 D30 0.98793 0.00000 0.00021 -0.00780 -0.00759 0.98034 D31 0.91537 0.00021 -0.00001 -0.00458 -0.00458 0.91078 D32 -1.18240 0.00014 -0.00007 -0.00515 -0.00522 -1.18762 D33 3.02313 0.00017 -0.00005 -0.00492 -0.00497 3.01816 D34 3.13360 0.00000 0.00014 -0.01194 -0.01180 3.12180 D35 1.03583 -0.00007 0.00008 -0.01252 -0.01244 1.02339 D36 -1.04182 -0.00004 0.00009 -0.01228 -0.01219 -1.05401 D37 -1.14946 -0.00028 -0.00003 -0.01468 -0.01471 -1.16417 D38 3.03596 -0.00035 -0.00010 -0.01525 -0.01535 3.02061 D39 0.95831 -0.00033 -0.00008 -0.01502 -0.01510 0.94321 D40 1.26670 -0.00017 0.00021 -0.01467 -0.01447 1.25223 D41 -0.80406 -0.00012 0.00028 -0.01252 -0.01224 -0.81629 D42 -2.86705 0.00011 0.00036 -0.00867 -0.00830 -2.87535 D43 -2.05099 0.00009 -0.00176 0.03602 0.03426 -2.01672 Item Value Threshold Converged? Maximum Force 0.006488 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.052343 0.001800 NO RMS Displacement 0.016371 0.001200 NO Predicted change in Energy=-2.740527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.887822 -1.829799 1.711570 2 6 0 -2.126788 -1.401949 0.738879 3 1 0 -2.025789 -2.181521 -0.015787 4 1 0 -3.159864 -1.063002 0.765567 5 6 0 -1.193742 -0.247293 0.433266 6 1 0 -1.307687 0.527752 1.194899 7 6 0 0.259049 -0.690720 0.355076 8 1 0 0.354946 -1.491178 -0.378730 9 1 0 0.537885 -1.100914 1.327340 10 6 0 1.234793 0.416608 -0.009255 11 1 0 1.076607 0.745761 -1.033066 12 6 0 1.253654 1.589009 0.942043 13 1 0 1.392346 1.256467 1.970419 14 1 0 0.313598 2.132309 0.874756 15 1 0 2.058155 2.273948 0.684216 16 8 0 -1.473508 0.347238 -0.831820 17 8 0 -2.709125 1.052968 -0.728636 18 1 0 -3.263111 0.560823 -1.339411 19 8 0 2.584587 -0.144557 0.027044 20 8 0 2.807174 -0.952393 -0.965297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089168 0.000000 3 H 1.768192 1.089704 0.000000 4 H 1.760962 1.087586 1.774183 0.000000 5 C 2.149450 1.515653 2.152949 2.154401 0.000000 6 H 2.482248 2.145373 3.053129 2.478989 1.092595 7 C 2.783277 2.519001 2.753272 3.463533 1.520967 8 H 3.084482 2.723237 2.505235 3.721108 2.145931 9 H 2.561827 2.745430 3.089357 3.740370 2.127573 10 C 4.214060 3.894493 4.169138 4.701341 2.556241 11 H 4.791073 4.244312 4.385054 4.945138 2.879369 12 C 4.706303 4.518240 5.088131 5.152033 3.101710 13 H 4.511269 4.579102 5.239125 5.249212 3.363330 14 H 4.609210 4.297084 4.987478 4.720898 2.851227 15 H 5.785061 5.570364 6.084390 6.194318 4.122434 16 O 3.373422 2.439985 2.713954 2.717392 1.425545 17 O 3.865163 2.918790 3.381867 2.629285 2.310212 18 H 4.112782 3.076198 3.286852 2.660527 2.842133 19 O 5.067555 4.927961 5.040499 5.864101 3.801492 20 O 5.475258 5.239304 5.076402 6.213990 4.296565 6 7 8 9 10 6 H 0.000000 7 C 2.155142 0.000000 8 H 3.052333 1.090138 0.000000 9 H 2.465001 1.091470 1.759672 0.000000 10 C 2.815412 1.520194 2.133140 2.138934 0.000000 11 H 3.270507 2.158430 2.439846 3.044987 1.086994 12 C 2.784002 2.555569 3.469823 2.810064 1.509917 13 H 2.902178 2.772226 3.760885 2.588610 2.156222 14 H 2.303402 2.870982 3.834397 3.272441 2.138623 15 H 3.826080 3.483443 4.266960 3.756930 2.146751 16 O 2.041487 2.342612 2.632169 3.287068 2.831311 17 O 2.437184 3.609007 3.997955 4.405600 4.059181 18 H 3.201172 4.104053 4.268952 4.931581 4.692680 19 O 4.118942 2.411230 2.636160 2.606603 1.462248 20 O 4.877434 2.881805 2.578327 3.229229 2.293592 11 12 13 14 15 11 H 0.000000 12 C 2.154871 0.000000 13 H 3.062913 1.089668 0.000000 14 H 2.478807 1.087845 1.769541 0.000000 15 H 2.499570 1.087584 1.769996 1.760638 0.000000 16 O 2.588901 3.482240 4.110032 3.048381 4.299211 17 O 3.810357 4.333835 4.914100 3.587855 5.119951 18 H 4.354445 5.163658 5.754318 4.490541 5.945227 19 O 2.047073 2.369358 2.676007 3.325677 2.560893 20 O 2.425528 3.536962 3.936906 4.372540 3.700162 16 17 18 19 20 16 O 0.000000 17 O 1.426692 0.000000 18 H 1.872417 0.960288 0.000000 19 O 4.177038 5.479827 6.046514 0.000000 20 O 4.475612 5.874269 6.267227 1.298802 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.869096 -1.868693 1.691281 2 6 0 -2.114852 -1.434133 0.723268 3 1 0 -2.007710 -2.205440 -0.039005 4 1 0 -3.151288 -1.106117 0.755627 5 6 0 -1.194483 -0.267082 0.426420 6 1 0 -1.314507 0.499499 1.195648 7 6 0 0.262591 -0.694756 0.340572 8 1 0 0.364898 -1.487197 -0.401028 9 1 0 0.548032 -1.111246 1.308232 10 6 0 1.225996 0.425967 -0.015542 11 1 0 1.061904 0.763157 -1.035802 12 6 0 1.235155 1.589437 0.946801 13 1 0 1.379801 1.248616 1.971640 14 1 0 0.289401 2.123636 0.886909 15 1 0 2.031932 2.285041 0.693580 16 8 0 -1.483474 0.336492 -0.832294 17 8 0 -2.726022 1.028444 -0.719479 18 1 0 -3.276427 0.536425 -1.333583 19 8 0 2.581574 -0.121578 0.012221 20 8 0 2.810000 -0.917642 -0.988274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6387534 0.8376176 0.7722218 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 493.4342149486 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 = 493.4222506273 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005745 0.000093 -0.001542 Ang= -0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866288514 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023176 -0.000290380 0.000533943 2 6 0.000058248 -0.000139715 -0.000088932 3 1 -0.000073091 -0.000516335 -0.000386983 4 1 -0.000628796 0.000137934 0.000072689 5 6 -0.000469447 0.000581957 -0.000005718 6 1 -0.000118624 0.000463321 0.000642548 7 6 -0.000471219 0.000035761 -0.000564575 8 1 0.000163438 -0.000495420 -0.000321006 9 1 -0.000038699 -0.000162204 0.000473381 10 6 0.000747876 -0.000179658 -0.000361467 11 1 -0.000381458 0.000270473 -0.000673511 12 6 0.000061878 -0.000147325 0.000115713 13 1 0.000081865 -0.000025470 0.000633662 14 1 -0.000435118 0.000189024 -0.000148176 15 1 0.000508488 0.000369603 -0.000050253 16 8 -0.000635045 0.000646556 -0.000659626 17 8 0.002334059 0.000428373 0.001475356 18 1 -0.000738861 -0.001336250 -0.000969674 19 8 -0.000056649 0.000725496 0.000948144 20 8 0.000067978 -0.000555741 -0.000665516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334059 RMS 0.000586233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793879 RMS 0.000427225 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.52D-04 DEPred=-2.74D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 8.3354D-01 2.7028D-01 Trust test= 9.19D-01 RLast= 9.01D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00342 0.00413 0.00466 0.00507 Eigenvalues --- 0.00623 0.01171 0.03394 0.03800 0.04276 Eigenvalues --- 0.04813 0.04899 0.05102 0.05625 0.05641 Eigenvalues --- 0.05714 0.05795 0.07450 0.07888 0.08565 Eigenvalues --- 0.12404 0.15893 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16352 0.16795 0.17050 Eigenvalues --- 0.19138 0.19782 0.22058 0.24481 0.25539 Eigenvalues --- 0.29280 0.29424 0.29987 0.30449 0.33914 Eigenvalues --- 0.33956 0.34068 0.34086 0.34100 0.34202 Eigenvalues --- 0.34281 0.34315 0.34491 0.34730 0.36239 Eigenvalues --- 0.37352 0.40996 0.53965 0.60080 RFO step: Lambda=-9.54445102D-05 EMin= 3.17984459D-03 Quartic linear search produced a step of -0.07127. Iteration 1 RMS(Cart)= 0.01827375 RMS(Int)= 0.00074297 Iteration 2 RMS(Cart)= 0.00070262 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00060 0.00015 0.00109 0.00123 2.05946 R2 2.05924 0.00063 0.00010 0.00132 0.00143 2.06067 R3 2.05524 0.00064 0.00010 0.00137 0.00147 2.05670 R4 2.86417 0.00102 -0.00011 0.00346 0.00336 2.86753 R5 2.06471 0.00079 0.00009 0.00183 0.00191 2.06662 R6 2.87421 0.00026 -0.00010 0.00111 0.00101 2.87522 R7 2.69389 -0.00016 0.00017 -0.00101 -0.00084 2.69305 R8 2.06006 0.00059 0.00011 0.00121 0.00132 2.06138 R9 2.06258 0.00047 0.00010 0.00093 0.00102 2.06360 R10 2.87275 0.00090 -0.00020 0.00344 0.00324 2.87599 R11 2.05412 0.00077 0.00006 0.00184 0.00189 2.05601 R12 2.85333 0.00065 -0.00014 0.00236 0.00222 2.85555 R13 2.76325 -0.00005 0.00048 -0.00182 -0.00134 2.76191 R14 2.05917 0.00062 0.00010 0.00130 0.00140 2.06057 R15 2.05573 0.00048 0.00015 0.00077 0.00091 2.05664 R16 2.05524 0.00062 0.00012 0.00123 0.00135 2.05658 R17 2.69606 -0.00179 0.00102 -0.00799 -0.00698 2.68908 R18 1.81468 0.00173 0.00027 0.00205 0.00233 1.81701 R19 2.45438 0.00087 0.00074 -0.00128 -0.00054 2.45384 A1 1.89349 -0.00012 0.00009 -0.00064 -0.00055 1.89294 A2 1.88485 -0.00012 0.00019 -0.00163 -0.00144 1.88341 A3 1.92226 0.00012 -0.00006 0.00085 0.00079 1.92305 A4 1.90497 -0.00012 -0.00002 -0.00059 -0.00061 1.90436 A5 1.92656 0.00019 0.00011 0.00088 0.00099 1.92754 A6 1.93080 0.00003 -0.00030 0.00103 0.00073 1.93153 A7 1.91309 -0.00016 0.00034 -0.00090 -0.00056 1.91252 A8 1.95657 0.00025 0.00009 0.00012 0.00022 1.95678 A9 1.95611 0.00014 -0.00017 0.00051 0.00034 1.95645 A10 1.92012 0.00008 0.00024 0.00030 0.00055 1.92066 A11 1.87791 0.00018 0.00010 0.00151 0.00161 1.87952 A12 1.83737 -0.00049 -0.00064 -0.00147 -0.00211 1.83526 A13 1.90996 0.00012 0.00025 0.00079 0.00104 1.91100 A14 1.88367 -0.00019 -0.00016 -0.00162 -0.00178 1.88188 A15 1.99659 0.00005 -0.00039 0.00160 0.00121 1.99779 A16 1.87674 -0.00001 0.00016 -0.00090 -0.00073 1.87600 A17 1.89343 -0.00007 0.00002 0.00028 0.00029 1.89373 A18 1.89997 0.00010 0.00015 -0.00030 -0.00015 1.89982 A19 1.93146 -0.00011 0.00018 -0.00125 -0.00107 1.93039 A20 2.00712 0.00010 -0.00002 -0.00014 -0.00015 2.00697 A21 1.88284 0.00007 -0.00035 0.00134 0.00099 1.88383 A22 1.93918 0.00001 0.00032 -0.00114 -0.00083 1.93835 A23 1.84827 0.00016 0.00024 0.00161 0.00185 1.85012 A24 1.84503 -0.00022 -0.00041 -0.00009 -0.00049 1.84454 A25 1.93823 0.00027 0.00006 0.00148 0.00153 1.93977 A26 1.91561 -0.00022 -0.00021 -0.00067 -0.00088 1.91474 A27 1.92718 0.00005 -0.00008 0.00047 0.00039 1.92757 A28 1.89735 -0.00001 0.00004 -0.00007 -0.00002 1.89732 A29 1.89840 -0.00015 0.00003 -0.00081 -0.00078 1.89762 A30 1.88602 0.00006 0.00016 -0.00046 -0.00030 1.88572 A31 1.88819 -0.00140 -0.00171 0.00057 -0.00114 1.88704 A32 1.77228 -0.00081 -0.00197 0.00195 -0.00002 1.77226 A33 1.95836 -0.00018 -0.00109 0.00296 0.00187 1.96022 D1 -1.05455 0.00004 0.00027 -0.00242 -0.00215 -1.05670 D2 1.08296 0.00020 0.00088 -0.00259 -0.00170 1.08126 D3 -3.13840 -0.00016 0.00002 -0.00403 -0.00401 3.14078 D4 3.13818 -0.00001 0.00013 -0.00273 -0.00260 3.13558 D5 -1.00749 0.00015 0.00074 -0.00290 -0.00215 -1.00964 D6 1.05433 -0.00021 -0.00012 -0.00434 -0.00446 1.04987 D7 1.02786 -0.00001 0.00028 -0.00325 -0.00297 1.02489 D8 -3.11781 0.00015 0.00089 -0.00342 -0.00252 -3.12034 D9 -1.05599 -0.00022 0.00003 -0.00486 -0.00483 -1.06082 D10 0.96893 -0.00006 0.00058 -0.00954 -0.00897 0.95996 D11 -1.06842 -0.00001 0.00034 -0.00799 -0.00766 -1.07607 D12 3.09737 -0.00003 0.00052 -0.00747 -0.00695 3.09042 D13 3.10245 -0.00003 0.00125 -0.01040 -0.00915 3.09329 D14 1.06510 0.00002 0.00101 -0.00885 -0.00784 1.05726 D15 -1.05229 0.00000 0.00119 -0.00833 -0.00714 -1.05943 D16 -1.16213 -0.00005 0.00114 -0.00928 -0.00814 -1.17028 D17 3.08370 0.00000 0.00090 -0.00773 -0.00683 3.07687 D18 0.96631 -0.00002 0.00108 -0.00721 -0.00613 0.96018 D19 1.23730 -0.00006 0.00023 -0.00256 -0.00233 1.23497 D20 -0.86707 -0.00006 -0.00015 -0.00274 -0.00290 -0.86997 D21 -2.91452 0.00001 -0.00016 -0.00307 -0.00323 -2.91776 D22 -1.17996 -0.00005 0.00036 -0.00470 -0.00434 -1.18430 D23 1.03499 -0.00005 0.00095 -0.00747 -0.00652 1.02847 D24 3.08873 -0.00022 0.00018 -0.00673 -0.00654 3.08219 D25 0.95750 0.00009 0.00044 -0.00238 -0.00194 0.95556 D26 -3.11073 0.00009 0.00102 -0.00515 -0.00413 -3.11486 D27 -1.05699 -0.00008 0.00025 -0.00441 -0.00415 -1.06114 D28 2.99483 0.00010 0.00072 -0.00346 -0.00274 2.99210 D29 -1.07340 0.00010 0.00131 -0.00623 -0.00492 -1.07832 D30 0.98034 -0.00008 0.00054 -0.00549 -0.00495 0.97540 D31 0.91078 -0.00001 0.00033 -0.00655 -0.00623 0.90456 D32 -1.18762 -0.00003 0.00037 -0.00698 -0.00660 -1.19422 D33 3.01816 0.00001 0.00035 -0.00628 -0.00593 3.01224 D34 3.12180 -0.00008 0.00084 -0.00938 -0.00854 3.11326 D35 1.02339 -0.00009 0.00089 -0.00980 -0.00892 1.01447 D36 -1.05401 -0.00005 0.00087 -0.00911 -0.00824 -1.06225 D37 -1.16417 0.00000 0.00105 -0.00808 -0.00703 -1.17121 D38 3.02061 -0.00002 0.00109 -0.00851 -0.00741 3.01320 D39 0.94321 0.00002 0.00108 -0.00781 -0.00674 0.93647 D40 1.25223 -0.00004 0.00103 -0.00743 -0.00640 1.24583 D41 -0.81629 -0.00003 0.00087 -0.00749 -0.00662 -0.82291 D42 -2.87535 -0.00002 0.00059 -0.00690 -0.00631 -2.88166 D43 -2.01672 0.00053 -0.00244 0.10179 0.09935 -1.91738 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.123467 0.001800 NO RMS Displacement 0.018412 0.001200 NO Predicted change in Energy=-4.962883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.894808 -1.836812 1.696148 2 6 0 -2.131139 -1.399428 0.726327 3 1 0 -2.032421 -2.173893 -0.034961 4 1 0 -3.164248 -1.058327 0.755778 5 6 0 -1.193634 -0.243394 0.430920 6 1 0 -1.308434 0.526936 1.198637 7 6 0 0.258913 -0.689452 0.352788 8 1 0 0.354429 -1.491577 -0.380285 9 1 0 0.535347 -1.099928 1.326226 10 6 0 1.239165 0.416462 -0.010901 11 1 0 1.084346 0.743090 -1.037097 12 6 0 1.254469 1.593163 0.937012 13 1 0 1.381009 1.265069 1.969160 14 1 0 0.317413 2.140903 0.857215 15 1 0 2.065327 2.273841 0.684868 16 8 0 -1.466688 0.359159 -0.831334 17 8 0 -2.699823 1.061863 -0.728787 18 1 0 -3.276502 0.519074 -1.274075 19 8 0 2.587884 -0.144801 0.034200 20 8 0 2.814752 -0.962391 -0.948768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089821 0.000000 3 H 1.768983 1.090459 0.000000 4 H 1.761196 1.088361 1.775046 0.000000 5 C 2.152075 1.517430 2.155790 2.157073 0.000000 6 H 2.485690 2.147277 3.056207 2.480570 1.093608 7 C 2.785601 2.521101 2.757558 3.466483 1.521502 8 H 3.080557 2.722340 2.506363 3.722826 2.147677 9 H 2.566222 2.749496 3.098332 3.743547 2.127111 10 C 4.220550 3.898706 4.172983 4.706680 2.559126 11 H 4.796028 4.247281 4.384895 4.950763 2.883994 12 C 4.717940 4.523530 5.093043 5.156384 3.101980 13 H 4.519644 4.580323 5.243516 5.246887 3.357147 14 H 4.628169 4.306563 4.993512 4.729411 2.854797 15 H 5.796795 5.577181 6.090322 6.201357 4.125748 16 O 3.375462 2.441400 2.714887 2.722114 1.425102 17 O 3.864023 2.915254 3.375934 2.629606 2.305909 18 H 4.035035 2.999019 3.214843 2.573150 2.797625 19 O 5.071440 4.931765 5.046703 5.868750 3.803550 20 O 5.471759 5.240112 5.079159 6.217967 4.299727 6 7 8 9 10 6 H 0.000000 7 C 2.156766 0.000000 8 H 3.054915 1.090837 0.000000 9 H 2.462213 1.092011 1.760199 0.000000 10 C 2.822312 1.521909 2.135372 2.140725 0.000000 11 H 3.281864 2.159929 2.440885 3.046869 1.087996 12 C 2.788146 2.557886 3.472890 2.814492 1.511092 13 H 2.893380 2.773429 3.764686 2.592628 2.158911 14 H 2.316212 2.875549 3.837668 3.281837 2.139381 15 H 3.833784 3.486332 4.270843 3.759587 2.148603 16 O 2.043032 2.340818 2.635363 3.285140 2.828079 17 O 2.436611 3.604306 3.996244 4.400311 4.055555 18 H 3.160326 4.075093 4.245615 4.890085 4.690137 19 O 4.121703 2.412933 2.640819 2.606628 1.461538 20 O 4.881608 2.881120 2.579999 3.223383 2.294189 11 12 13 14 15 11 H 0.000000 12 C 2.156079 0.000000 13 H 3.065625 1.090407 0.000000 14 H 2.475983 1.088329 1.770521 0.000000 15 H 2.504134 1.088297 1.770683 1.761414 0.000000 16 O 2.587956 3.471960 4.095463 3.034605 4.294183 17 O 3.810066 4.323608 4.896264 3.575394 5.116050 18 H 4.373024 5.154830 5.724290 4.482071 5.954142 19 O 2.048574 2.369301 2.681110 3.325182 2.558566 20 O 2.431208 3.538574 3.941002 4.373638 3.701837 16 17 18 19 20 16 O 0.000000 17 O 1.423001 0.000000 18 H 1.870032 0.961519 0.000000 19 O 4.176443 5.477046 6.045109 0.000000 20 O 4.482299 5.878480 6.277256 1.298517 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.873657 -1.875575 1.682852 2 6 0 -2.118769 -1.434617 0.716837 3 1 0 -2.013757 -2.202808 -0.049947 4 1 0 -3.155719 -1.105976 0.752344 5 6 0 -1.196104 -0.265635 0.425696 6 1 0 -1.317123 0.498189 1.198939 7 6 0 0.261311 -0.693934 0.339272 8 1 0 0.363553 -1.490008 -0.399469 9 1 0 0.546219 -1.107536 1.308936 10 6 0 1.227057 0.425890 -0.020638 11 1 0 1.064548 0.757441 -1.044064 12 6 0 1.232004 1.596396 0.935024 13 1 0 1.366276 1.263006 1.964494 14 1 0 0.288249 2.133518 0.862310 15 1 0 2.033812 2.288281 0.684445 16 8 0 -1.480983 0.341976 -0.831510 17 8 0 -2.721943 1.029335 -0.719768 18 1 0 -3.294206 0.483373 -1.266539 19 8 0 2.582474 -0.119648 0.015781 20 8 0 2.815305 -0.927977 -0.973432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6451822 0.8385995 0.7709206 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 493.4966351620 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 = 493.4846275088 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001632 0.000442 0.000061 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866325895 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028948 -0.000020733 0.000120147 2 6 0.000294643 -0.000000410 -0.000229870 3 1 -0.000004404 -0.000118842 -0.000101828 4 1 -0.000239294 0.000019564 0.000193215 5 6 0.000612862 0.000122025 0.000360698 6 1 -0.000045782 0.000076520 0.000045937 7 6 -0.000064112 -0.000284967 -0.000033851 8 1 0.000100100 -0.000061376 -0.000073256 9 1 0.000097909 -0.000044031 0.000157309 10 6 -0.000151843 0.000009416 -0.000342390 11 1 -0.000139683 0.000051533 -0.000099423 12 6 0.000033288 -0.000195056 0.000099429 13 1 0.000023035 -0.000007781 0.000118267 14 1 -0.000199771 0.000006151 -0.000095388 15 1 0.000171102 0.000023866 -0.000038722 16 8 -0.000088439 0.000157622 0.000057357 17 8 0.000261159 0.000265600 -0.000010095 18 1 -0.000655906 -0.000129490 -0.000473585 19 8 0.000089814 0.000800026 0.001277941 20 8 -0.000065729 -0.000669638 -0.000931889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277941 RMS 0.000308553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001116604 RMS 0.000233160 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.74D-05 DEPred=-4.96D-05 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.3354D-01 3.2132D-01 Trust test= 7.53D-01 RLast= 1.07D-01 DXMaxT set to 4.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00319 0.00338 0.00400 0.00481 0.00610 Eigenvalues --- 0.00662 0.01169 0.03369 0.03791 0.04275 Eigenvalues --- 0.04815 0.04898 0.05106 0.05615 0.05632 Eigenvalues --- 0.05702 0.05797 0.07448 0.07879 0.08593 Eigenvalues --- 0.12390 0.15359 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16078 0.16271 0.16751 0.17032 Eigenvalues --- 0.19132 0.19814 0.22210 0.23704 0.26508 Eigenvalues --- 0.29261 0.29647 0.30052 0.31906 0.33905 Eigenvalues --- 0.33951 0.34068 0.34084 0.34100 0.34206 Eigenvalues --- 0.34289 0.34317 0.34374 0.34654 0.35191 Eigenvalues --- 0.37862 0.42833 0.52561 0.60378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.89497772D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78455 0.21545 Iteration 1 RMS(Cart)= 0.00553333 RMS(Int)= 0.00005157 Iteration 2 RMS(Cart)= 0.00004770 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00011 -0.00027 0.00068 0.00042 2.05988 R2 2.06067 0.00015 -0.00031 0.00083 0.00052 2.06119 R3 2.05670 0.00024 -0.00032 0.00102 0.00070 2.05741 R4 2.86753 0.00007 -0.00072 0.00120 0.00048 2.86801 R5 2.06662 0.00009 -0.00041 0.00086 0.00045 2.06707 R6 2.87522 0.00001 -0.00022 0.00023 0.00001 2.87523 R7 2.69305 0.00059 0.00018 0.00082 0.00100 2.69405 R8 2.06138 0.00010 -0.00028 0.00069 0.00040 2.06179 R9 2.06360 0.00018 -0.00022 0.00075 0.00053 2.06413 R10 2.87599 -0.00014 -0.00070 0.00057 -0.00012 2.87587 R11 2.05601 0.00013 -0.00041 0.00092 0.00051 2.05652 R12 2.85555 -0.00008 -0.00048 0.00041 -0.00007 2.85548 R13 2.76191 -0.00002 0.00029 -0.00038 -0.00010 2.76181 R14 2.06057 0.00012 -0.00030 0.00073 0.00043 2.06100 R15 2.05664 0.00018 -0.00020 0.00073 0.00053 2.05718 R16 2.05658 0.00015 -0.00029 0.00080 0.00051 2.05709 R17 2.68908 0.00037 0.00150 -0.00135 0.00015 2.68923 R18 1.81701 0.00073 -0.00050 0.00187 0.00137 1.81838 R19 2.45384 0.00112 0.00012 0.00138 0.00149 2.45533 A1 1.89294 0.00000 0.00012 -0.00012 0.00000 1.89294 A2 1.88341 -0.00012 0.00031 -0.00143 -0.00112 1.88228 A3 1.92305 -0.00002 -0.00017 -0.00010 -0.00027 1.92278 A4 1.90436 -0.00002 0.00013 0.00017 0.00030 1.90466 A5 1.92754 0.00004 -0.00021 0.00078 0.00056 1.92811 A6 1.93153 0.00012 -0.00016 0.00064 0.00049 1.93202 A7 1.91252 0.00004 0.00012 0.00007 0.00019 1.91271 A8 1.95678 -0.00021 -0.00005 -0.00091 -0.00095 1.95583 A9 1.95645 0.00007 -0.00007 0.00017 0.00010 1.95655 A10 1.92066 0.00008 -0.00012 0.00069 0.00057 1.92123 A11 1.87952 -0.00003 -0.00035 0.00094 0.00059 1.88012 A12 1.83526 0.00006 0.00045 -0.00090 -0.00045 1.83481 A13 1.91100 0.00020 -0.00022 0.00159 0.00137 1.91237 A14 1.88188 0.00014 0.00038 -0.00034 0.00004 1.88192 A15 1.99779 -0.00041 -0.00026 -0.00133 -0.00159 1.99621 A16 1.87600 -0.00006 0.00016 0.00010 0.00026 1.87626 A17 1.89373 0.00008 -0.00006 0.00029 0.00023 1.89396 A18 1.89982 0.00007 0.00003 -0.00026 -0.00023 1.89959 A19 1.93039 0.00000 0.00023 -0.00020 0.00003 1.93042 A20 2.00697 -0.00007 0.00003 -0.00078 -0.00075 2.00622 A21 1.88383 0.00000 -0.00021 -0.00016 -0.00038 1.88345 A22 1.93835 0.00004 0.00018 0.00018 0.00036 1.93871 A23 1.85012 0.00007 -0.00040 0.00196 0.00157 1.85169 A24 1.84454 -0.00003 0.00011 -0.00079 -0.00069 1.84386 A25 1.93977 0.00008 -0.00033 0.00092 0.00059 1.94036 A26 1.91474 -0.00017 0.00019 -0.00121 -0.00102 1.91372 A27 1.92757 -0.00007 -0.00008 -0.00025 -0.00034 1.92723 A28 1.89732 0.00005 0.00000 0.00030 0.00030 1.89762 A29 1.89762 -0.00001 0.00017 -0.00027 -0.00010 1.89752 A30 1.88572 0.00012 0.00006 0.00052 0.00058 1.88630 A31 1.88704 0.00111 0.00025 0.00210 0.00235 1.88939 A32 1.77226 0.00060 0.00000 0.00189 0.00189 1.77415 A33 1.96022 -0.00068 -0.00040 -0.00192 -0.00232 1.95790 D1 -1.05670 0.00002 0.00046 -0.00452 -0.00406 -1.06076 D2 1.08126 0.00001 0.00037 -0.00421 -0.00385 1.07741 D3 3.14078 -0.00001 0.00086 -0.00586 -0.00499 3.13578 D4 3.13558 0.00002 0.00056 -0.00481 -0.00425 3.13134 D5 -1.00964 0.00000 0.00046 -0.00450 -0.00404 -1.01368 D6 1.04987 -0.00002 0.00096 -0.00614 -0.00518 1.04469 D7 1.02489 -0.00007 0.00064 -0.00596 -0.00532 1.01957 D8 -3.12034 -0.00008 0.00054 -0.00565 -0.00511 -3.12544 D9 -1.06082 -0.00010 0.00104 -0.00729 -0.00625 -1.06707 D10 0.95996 0.00007 0.00193 -0.00084 0.00109 0.96106 D11 -1.07607 -0.00004 0.00165 -0.00163 0.00002 -1.07605 D12 3.09042 0.00003 0.00150 -0.00018 0.00132 3.09174 D13 3.09329 0.00003 0.00197 -0.00089 0.00109 3.09438 D14 1.05726 -0.00008 0.00169 -0.00167 0.00002 1.05727 D15 -1.05943 -0.00001 0.00154 -0.00023 0.00131 -1.05812 D16 -1.17028 0.00007 0.00175 0.00005 0.00181 -1.16847 D17 3.07687 -0.00004 0.00147 -0.00073 0.00074 3.07761 D18 0.96018 0.00003 0.00132 0.00071 0.00203 0.96221 D19 1.23497 0.00005 0.00050 -0.00213 -0.00163 1.23335 D20 -0.86997 -0.00002 0.00062 -0.00294 -0.00232 -0.87229 D21 -2.91776 -0.00013 0.00070 -0.00372 -0.00303 -2.92078 D22 -1.18430 0.00000 0.00093 -0.00303 -0.00209 -1.18639 D23 1.02847 0.00000 0.00140 -0.00359 -0.00219 1.02629 D24 3.08219 -0.00009 0.00141 -0.00518 -0.00377 3.07842 D25 0.95556 0.00003 0.00042 -0.00165 -0.00124 0.95432 D26 -3.11486 0.00003 0.00089 -0.00222 -0.00133 -3.11619 D27 -1.06114 -0.00006 0.00089 -0.00380 -0.00291 -1.06405 D28 2.99210 0.00004 0.00059 -0.00151 -0.00092 2.99117 D29 -1.07832 0.00004 0.00106 -0.00207 -0.00101 -1.07934 D30 0.97540 -0.00004 0.00107 -0.00366 -0.00260 0.97280 D31 0.90456 -0.00002 0.00134 -0.00393 -0.00259 0.90197 D32 -1.19422 -0.00003 0.00142 -0.00409 -0.00267 -1.19689 D33 3.01224 -0.00003 0.00128 -0.00382 -0.00255 3.00969 D34 3.11326 -0.00004 0.00184 -0.00469 -0.00285 3.11041 D35 1.01447 -0.00005 0.00192 -0.00486 -0.00293 1.01154 D36 -1.06225 -0.00004 0.00178 -0.00458 -0.00281 -1.06506 D37 -1.17121 0.00004 0.00152 -0.00273 -0.00121 -1.17242 D38 3.01320 0.00004 0.00160 -0.00289 -0.00130 3.01190 D39 0.93647 0.00004 0.00145 -0.00262 -0.00117 0.93530 D40 1.24583 0.00004 0.00138 -0.00279 -0.00142 1.24441 D41 -0.82291 0.00000 0.00143 -0.00351 -0.00208 -0.82499 D42 -2.88166 -0.00007 0.00136 -0.00426 -0.00290 -2.88456 D43 -1.91738 -0.00026 -0.02140 -0.00261 -0.02402 -1.94139 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.035400 0.001800 NO RMS Displacement 0.005533 0.001200 NO Predicted change in Energy=-1.037074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.888072 -1.840026 1.697667 2 6 0 -2.129352 -1.399852 0.730082 3 1 0 -2.035635 -2.172680 -0.033892 4 1 0 -3.162450 -1.058278 0.767188 5 6 0 -1.192415 -0.243439 0.433061 6 1 0 -1.305592 0.526923 1.201325 7 6 0 0.259583 -0.690742 0.351784 8 1 0 0.354562 -1.492171 -0.382437 9 1 0 0.537765 -1.101933 1.324738 10 6 0 1.238403 0.416357 -0.011876 11 1 0 1.082713 0.743374 -1.038104 12 6 0 1.251997 1.592186 0.937088 13 1 0 1.376519 1.263705 1.969600 14 1 0 0.314591 2.139567 0.855120 15 1 0 2.063683 2.272975 0.686746 16 8 0 -1.467332 0.359018 -0.829430 17 8 0 -2.701380 1.060621 -0.729260 18 1 0 -3.272946 0.529923 -1.292808 19 8 0 2.587671 -0.143334 0.034705 20 8 0 2.813044 -0.962637 -0.948223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090041 0.000000 3 H 1.769386 1.090734 0.000000 4 H 1.760954 1.088734 1.775762 0.000000 5 C 2.152268 1.517684 2.156626 2.157926 0.000000 6 H 2.487587 2.147816 3.057218 2.479770 1.093845 7 C 2.782926 2.520507 2.759151 3.466693 1.521507 8 H 3.078513 2.723243 2.509506 3.725490 2.148838 9 H 2.562917 2.748797 3.100768 3.742240 2.127351 10 C 4.217659 3.897549 4.174078 4.706273 2.557768 11 H 4.794159 4.247029 4.385876 4.952418 2.883458 12 C 4.713660 4.519808 5.091713 5.151813 3.098179 13 H 4.512721 4.574065 5.240755 5.238286 3.351396 14 H 4.625881 4.303020 4.990930 4.724803 2.850950 15 H 5.792677 5.574323 6.089957 6.198080 4.122968 16 O 3.376246 2.442125 2.713917 2.726049 1.425629 17 O 3.868488 2.917332 3.373572 2.634707 2.308363 18 H 4.059246 3.020583 3.227982 2.603493 2.811641 19 O 5.067197 4.930790 5.049546 5.868351 3.802336 20 O 5.465440 5.237856 5.080344 6.217581 4.297545 6 7 8 9 10 6 H 0.000000 7 C 2.157360 0.000000 8 H 3.056330 1.091050 0.000000 9 H 2.463000 1.092292 1.760765 0.000000 10 C 2.820637 1.521843 2.135642 2.140709 0.000000 11 H 3.281141 2.160097 2.440853 3.047154 1.088266 12 C 2.783140 2.557191 3.472721 2.814014 1.511056 13 H 2.885622 2.772136 3.764482 2.591447 2.159473 14 H 2.312027 2.875243 3.837013 3.282936 2.138824 15 H 3.829557 3.485770 4.270898 3.758386 2.148532 16 O 2.044093 2.340833 2.635527 3.285610 2.827134 17 O 2.441355 3.606000 3.996976 4.403136 4.056058 18 H 3.176663 4.083316 4.251641 4.902655 4.691051 19 O 4.119192 2.412506 2.641996 2.604844 1.461487 20 O 4.878781 2.878212 2.577722 3.219106 2.293002 11 12 13 14 15 11 H 0.000000 12 C 2.156506 0.000000 13 H 3.066487 1.090636 0.000000 14 H 2.474603 1.088612 1.771127 0.000000 15 H 2.505411 1.088567 1.771027 1.762235 0.000000 16 O 2.587277 3.469299 4.091517 3.030398 4.293028 17 O 3.809906 4.323016 4.894318 3.573579 5.116708 18 H 4.368318 5.155187 5.727065 4.480511 5.952855 19 O 2.049895 2.368617 2.681504 3.324396 2.557004 20 O 2.431584 3.538132 3.941305 4.372412 3.701871 16 17 18 19 20 16 O 0.000000 17 O 1.423079 0.000000 18 H 1.871943 0.962245 0.000000 19 O 4.176378 5.477883 6.046685 0.000000 20 O 4.481350 5.877958 6.275807 1.299306 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.866065 -1.883434 1.678797 2 6 0 -2.116229 -1.437311 0.716205 3 1 0 -2.015989 -2.201863 -0.055231 4 1 0 -3.153242 -1.108659 0.760178 5 6 0 -1.194461 -0.266920 0.426563 6 1 0 -1.314115 0.494890 1.202336 7 6 0 0.262534 -0.695798 0.335941 8 1 0 0.364493 -1.489206 -0.406015 9 1 0 0.549266 -1.112542 1.304037 10 6 0 1.226532 0.426408 -0.020945 11 1 0 1.063104 0.760967 -1.043532 12 6 0 1.229400 1.593509 0.938824 13 1 0 1.361703 1.257051 1.967794 14 1 0 0.285140 2.130206 0.865295 15 1 0 2.031856 2.286381 0.691898 16 8 0 -1.481313 0.343779 -0.829295 17 8 0 -2.723384 1.029398 -0.718205 18 1 0 -3.290564 0.497024 -1.284597 19 8 0 2.582638 -0.117271 0.015611 20 8 0 2.814278 -0.924674 -0.975672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6442161 0.8388569 0.7713054 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 493.4816934362 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 = 493.4696904073 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001173 -0.000084 -0.000258 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866335873 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021952 0.000008141 -0.000001259 2 6 -0.000026823 0.000078117 -0.000065374 3 1 0.000011084 0.000057209 0.000018136 4 1 0.000010998 -0.000010046 0.000010362 5 6 -0.000029181 -0.000120933 0.000104379 6 1 -0.000018535 -0.000039085 -0.000072534 7 6 -0.000040024 -0.000096985 -0.000000262 8 1 -0.000029226 0.000059960 0.000046201 9 1 0.000027416 0.000027359 -0.000016058 10 6 0.000011387 0.000019147 0.000015665 11 1 0.000032512 -0.000015271 0.000078165 12 6 -0.000061204 0.000065094 0.000049295 13 1 -0.000008884 0.000002949 -0.000047346 14 1 0.000020675 0.000015008 -0.000011097 15 1 0.000001323 -0.000038564 0.000009143 16 8 0.000146686 -0.000047507 -0.000106426 17 8 -0.000181267 0.000065390 0.000045134 18 1 0.000069897 -0.000015757 0.000035624 19 8 -0.000084955 0.000332750 0.000313928 20 8 0.000126170 -0.000346975 -0.000405676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405676 RMS 0.000107225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000548578 RMS 0.000067727 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.98D-06 DEPred=-1.04D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.3354D-01 9.3108D-02 Trust test= 9.62D-01 RLast= 3.10D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00316 0.00338 0.00380 0.00473 0.00613 Eigenvalues --- 0.00675 0.01150 0.03392 0.03802 0.04281 Eigenvalues --- 0.04821 0.04907 0.05294 0.05595 0.05639 Eigenvalues --- 0.05728 0.05803 0.07433 0.07878 0.08563 Eigenvalues --- 0.12452 0.15811 0.15994 0.16000 0.16000 Eigenvalues --- 0.16063 0.16108 0.16472 0.16807 0.17041 Eigenvalues --- 0.19137 0.19869 0.22241 0.25365 0.27337 Eigenvalues --- 0.29397 0.29880 0.30089 0.32496 0.33866 Eigenvalues --- 0.33959 0.34062 0.34084 0.34097 0.34196 Eigenvalues --- 0.34285 0.34312 0.34425 0.35033 0.35975 Eigenvalues --- 0.37947 0.42981 0.51811 0.57895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.02357997D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96245 0.04323 -0.00567 Iteration 1 RMS(Cart)= 0.00135770 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05988 0.00000 -0.00001 0.00005 0.00005 2.05993 R2 2.06119 -0.00005 -0.00001 -0.00008 -0.00009 2.06109 R3 2.05741 -0.00001 -0.00002 0.00006 0.00004 2.05745 R4 2.86801 -0.00012 0.00000 -0.00033 -0.00033 2.86767 R5 2.06707 -0.00008 -0.00001 -0.00017 -0.00017 2.06689 R6 2.87523 -0.00001 0.00001 -0.00002 -0.00001 2.87522 R7 2.69405 0.00002 -0.00004 0.00022 0.00018 2.69423 R8 2.06179 -0.00008 -0.00001 -0.00017 -0.00018 2.06161 R9 2.06413 -0.00002 -0.00001 0.00002 0.00001 2.06414 R10 2.87587 0.00005 0.00002 0.00012 0.00015 2.87601 R11 2.05652 -0.00008 -0.00001 -0.00017 -0.00018 2.05635 R12 2.85548 0.00003 0.00002 0.00008 0.00010 2.85558 R13 2.76181 0.00004 0.00000 0.00013 0.00013 2.76194 R14 2.06100 -0.00005 -0.00001 -0.00008 -0.00009 2.06092 R15 2.05718 -0.00001 -0.00001 0.00005 0.00003 2.05721 R16 2.05709 -0.00002 -0.00001 0.00000 -0.00001 2.05708 R17 2.68923 0.00013 -0.00005 0.00047 0.00042 2.68965 R18 1.81838 -0.00005 -0.00004 0.00009 0.00005 1.81843 R19 2.45533 0.00055 -0.00006 0.00109 0.00103 2.45637 A1 1.89294 0.00003 0.00000 0.00010 0.00009 1.89303 A2 1.88228 0.00001 0.00003 -0.00008 -0.00005 1.88224 A3 1.92278 -0.00003 0.00001 -0.00023 -0.00021 1.92257 A4 1.90466 0.00001 -0.00001 0.00015 0.00014 1.90480 A5 1.92811 -0.00004 -0.00002 -0.00019 -0.00021 1.92790 A6 1.93202 0.00002 -0.00001 0.00026 0.00024 1.93226 A7 1.91271 -0.00001 -0.00001 -0.00008 -0.00009 1.91262 A8 1.95583 0.00005 0.00004 0.00018 0.00022 1.95605 A9 1.95655 -0.00003 0.00000 -0.00021 -0.00021 1.95634 A10 1.92123 0.00000 -0.00002 0.00025 0.00023 1.92146 A11 1.88012 0.00000 -0.00001 -0.00021 -0.00023 1.87989 A12 1.83481 0.00001 0.00000 0.00007 0.00008 1.83489 A13 1.91237 -0.00002 -0.00005 -0.00006 -0.00010 1.91227 A14 1.88192 0.00003 -0.00001 0.00032 0.00031 1.88223 A15 1.99621 0.00000 0.00007 -0.00024 -0.00018 1.99603 A16 1.87626 0.00001 -0.00001 0.00017 0.00015 1.87641 A17 1.89396 0.00002 -0.00001 0.00007 0.00006 1.89401 A18 1.89959 -0.00003 0.00001 -0.00023 -0.00022 1.89937 A19 1.93042 0.00002 -0.00001 0.00007 0.00006 1.93048 A20 2.00622 -0.00001 0.00003 -0.00001 0.00002 2.00625 A21 1.88345 0.00001 0.00002 0.00019 0.00021 1.88366 A22 1.93871 -0.00001 -0.00002 -0.00019 -0.00021 1.93850 A23 1.85169 -0.00003 -0.00005 -0.00030 -0.00035 1.85133 A24 1.84386 0.00003 0.00002 0.00023 0.00026 1.84411 A25 1.94036 -0.00001 -0.00001 -0.00003 -0.00004 1.94032 A26 1.91372 0.00002 0.00003 0.00007 0.00010 1.91382 A27 1.92723 -0.00003 0.00001 -0.00028 -0.00026 1.92697 A28 1.89762 0.00001 -0.00001 0.00018 0.00017 1.89780 A29 1.89752 0.00001 0.00000 -0.00006 -0.00006 1.89746 A30 1.88630 0.00000 -0.00002 0.00012 0.00010 1.88640 A31 1.88939 -0.00017 -0.00009 -0.00020 -0.00029 1.88910 A32 1.77415 -0.00010 -0.00007 -0.00025 -0.00033 1.77383 A33 1.95790 0.00008 0.00010 -0.00002 0.00008 1.95798 D1 -1.06076 -0.00003 0.00014 -0.00228 -0.00214 -1.06290 D2 1.07741 -0.00001 0.00013 -0.00189 -0.00176 1.07565 D3 3.13578 0.00000 0.00016 -0.00182 -0.00165 3.13413 D4 3.13134 -0.00002 0.00014 -0.00213 -0.00198 3.12935 D5 -1.01368 0.00000 0.00014 -0.00174 -0.00160 -1.01528 D6 1.04469 0.00001 0.00017 -0.00167 -0.00150 1.04319 D7 1.01957 -0.00002 0.00018 -0.00236 -0.00218 1.01740 D8 -3.12544 0.00000 0.00018 -0.00198 -0.00180 -3.12724 D9 -1.06707 0.00001 0.00021 -0.00190 -0.00170 -1.06877 D10 0.96106 -0.00001 -0.00009 -0.00050 -0.00059 0.96047 D11 -1.07605 -0.00002 -0.00004 -0.00085 -0.00089 -1.07694 D12 3.09174 -0.00001 -0.00009 -0.00063 -0.00072 3.09102 D13 3.09438 0.00000 -0.00009 -0.00030 -0.00040 3.09399 D14 1.05727 -0.00001 -0.00005 -0.00065 -0.00070 1.05658 D15 -1.05812 0.00001 -0.00009 -0.00043 -0.00052 -1.05864 D16 -1.16847 0.00000 -0.00011 -0.00040 -0.00051 -1.16898 D17 3.07761 -0.00001 -0.00007 -0.00074 -0.00081 3.07680 D18 0.96221 0.00001 -0.00011 -0.00052 -0.00063 0.96158 D19 1.23335 -0.00004 0.00005 -0.00198 -0.00194 1.23141 D20 -0.87229 -0.00001 0.00007 -0.00161 -0.00154 -0.87383 D21 -2.92078 -0.00001 0.00010 -0.00184 -0.00174 -2.92252 D22 -1.18639 0.00001 0.00005 0.00031 0.00037 -1.18602 D23 1.02629 0.00000 0.00005 0.00011 0.00015 1.02644 D24 3.07842 0.00003 0.00010 0.00053 0.00063 3.07906 D25 0.95432 -0.00001 0.00004 0.00012 0.00016 0.95448 D26 -3.11619 -0.00002 0.00003 -0.00009 -0.00006 -3.11625 D27 -1.06405 0.00002 0.00009 0.00034 0.00042 -1.06363 D28 2.99117 -0.00001 0.00002 0.00023 0.00025 2.99142 D29 -1.07934 -0.00002 0.00001 0.00002 0.00003 -1.07930 D30 0.97280 0.00002 0.00007 0.00045 0.00052 0.97332 D31 0.90197 0.00001 0.00006 -0.00216 -0.00210 0.89987 D32 -1.19689 -0.00001 0.00006 -0.00242 -0.00236 -1.19925 D33 3.00969 -0.00001 0.00006 -0.00244 -0.00238 3.00731 D34 3.11041 0.00001 0.00006 -0.00224 -0.00218 3.10823 D35 1.01154 -0.00001 0.00006 -0.00250 -0.00244 1.00910 D36 -1.06506 -0.00001 0.00006 -0.00252 -0.00246 -1.06752 D37 -1.17242 -0.00002 0.00001 -0.00256 -0.00255 -1.17497 D38 3.01190 -0.00004 0.00001 -0.00282 -0.00281 3.00909 D39 0.93530 -0.00004 0.00001 -0.00284 -0.00284 0.93246 D40 1.24441 0.00000 0.00002 0.00002 0.00004 1.24445 D41 -0.82499 -0.00001 0.00004 0.00001 0.00005 -0.82494 D42 -2.88456 0.00001 0.00007 0.00026 0.00033 -2.88423 D43 -1.94139 0.00003 0.00147 0.00161 0.00308 -1.93832 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006340 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-7.992905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.887575 -1.840890 1.696239 2 6 0 -2.129656 -1.399282 0.729480 3 1 0 -2.036974 -2.170977 -0.035692 4 1 0 -3.162567 -1.057253 0.768181 5 6 0 -1.192286 -0.243245 0.433262 6 1 0 -1.305795 0.526927 1.201537 7 6 0 0.259661 -0.690751 0.352290 8 1 0 0.354531 -1.492246 -0.381736 9 1 0 0.538043 -1.101593 1.325340 10 6 0 1.238511 0.416350 -0.011609 11 1 0 1.082706 0.743352 -1.037724 12 6 0 1.252142 1.592400 0.937164 13 1 0 1.374578 1.263944 1.969885 14 1 0 0.315719 2.141234 0.853475 15 1 0 2.065372 2.271743 0.687940 16 8 0 -1.466840 0.359711 -0.829176 17 8 0 -2.702202 1.059496 -0.729324 18 1 0 -3.273075 0.526567 -1.291515 19 8 0 2.587917 -0.143239 0.034305 20 8 0 2.813147 -0.962694 -0.949251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090065 0.000000 3 H 1.769424 1.090684 0.000000 4 H 1.760961 1.088755 1.775824 0.000000 5 C 2.151977 1.517508 2.156286 2.157959 0.000000 6 H 2.487922 2.147526 3.056803 2.478916 1.093753 7 C 2.782020 2.520540 2.759734 3.466833 1.521502 8 H 3.076779 2.722982 2.509924 3.725789 2.148690 9 H 2.562762 2.749597 3.102693 3.742580 2.127581 10 C 4.217142 3.897471 4.174164 4.706279 2.557684 11 H 4.793268 4.246547 4.385178 4.952354 2.883186 12 C 4.713968 4.519939 5.091929 5.151589 3.098183 13 H 4.511820 4.572858 5.240201 5.236194 3.349868 14 H 4.628398 4.304705 4.992089 4.726105 2.852437 15 H 5.792772 5.574622 6.090209 6.198387 4.123392 16 O 3.376001 2.441883 2.712757 2.726687 1.425722 17 O 3.867714 2.915735 3.370402 2.633454 2.308373 18 H 4.056000 3.016741 3.222077 2.600585 2.810186 19 O 5.066958 4.931167 5.050370 5.868736 3.802513 20 O 5.465037 5.238325 5.081163 6.218334 4.297958 6 7 8 9 10 6 H 0.000000 7 C 2.157456 0.000000 8 H 3.056222 1.090957 0.000000 9 H 2.463158 1.092297 1.760793 0.000000 10 C 2.820894 1.521921 2.135685 2.140616 0.000000 11 H 3.281168 2.160137 2.440995 3.047055 1.088171 12 C 2.783553 2.557319 3.472786 2.813932 1.511109 13 H 2.884086 2.771369 3.763933 2.590558 2.159455 14 H 2.314399 2.876538 3.837894 3.284511 2.138958 15 H 3.830526 3.485632 4.270690 3.757447 2.148384 16 O 2.043940 2.340970 2.635781 3.285864 2.826755 17 O 2.441680 3.606368 3.996976 4.403537 4.056842 18 H 3.175767 4.082179 4.250039 4.901372 4.690918 19 O 4.119776 2.412812 2.642143 2.605225 1.461556 20 O 4.879606 2.878933 2.578234 3.220117 2.293560 11 12 13 14 15 11 H 0.000000 12 C 2.156333 0.000000 13 H 3.066254 1.090590 0.000000 14 H 2.473656 1.088628 1.771212 0.000000 15 H 2.505899 1.088560 1.770943 1.762305 0.000000 16 O 2.586669 3.468766 4.089747 3.030289 4.293486 17 O 3.810589 4.324119 4.893635 3.575368 5.119369 18 H 4.368550 5.155637 5.725481 4.481916 5.955073 19 O 2.049622 2.368944 2.683062 3.324567 2.555863 20 O 2.431635 3.538899 3.943190 4.372796 3.701506 16 17 18 19 20 16 O 0.000000 17 O 1.423302 0.000000 18 H 1.871920 0.962272 0.000000 19 O 4.176076 5.478600 6.046294 0.000000 20 O 4.481235 5.878495 6.275121 1.299853 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.865883 -1.882669 1.678942 2 6 0 -2.116739 -1.435957 0.716777 3 1 0 -2.017548 -2.200067 -0.055162 4 1 0 -3.153540 -1.106734 0.761965 5 6 0 -1.194406 -0.266278 0.426982 6 1 0 -1.314394 0.496033 1.202083 7 6 0 0.262514 -0.695565 0.337171 8 1 0 0.364363 -1.489704 -0.403880 9 1 0 0.549320 -1.111128 1.305758 10 6 0 1.226667 0.426249 -0.020858 11 1 0 1.063244 0.759901 -1.043641 12 6 0 1.229583 1.594419 0.937693 13 1 0 1.359681 1.258855 1.967187 14 1 0 0.286335 2.132609 0.861893 15 1 0 2.033684 2.285568 0.691327 16 8 0 -1.480738 0.343841 -0.829383 17 8 0 -2.724054 1.027832 -0.719336 18 1 0 -3.290503 0.492773 -1.283972 19 8 0 2.582859 -0.117404 0.015630 20 8 0 2.814374 -0.925849 -0.975548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6446338 0.8386891 0.7712409 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 493.4608277343 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 = 493.4488231263 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 0.000011 0.000026 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866336745 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006573 -0.000004523 -0.000017473 2 6 -0.000031251 0.000014074 0.000007220 3 1 0.000003463 0.000013567 0.000007849 4 1 0.000034977 -0.000013255 -0.000000198 5 6 -0.000033930 -0.000041073 0.000041683 6 1 0.000011429 0.000001933 -0.000014263 7 6 0.000003954 -0.000013593 0.000007901 8 1 -0.000011356 0.000014272 0.000010504 9 1 -0.000003516 0.000018448 -0.000019728 10 6 0.000029719 -0.000028017 -0.000035943 11 1 -0.000002832 -0.000000454 0.000020063 12 6 -0.000013748 0.000016034 0.000026396 13 1 -0.000009627 0.000009334 -0.000012649 14 1 0.000023042 -0.000011890 -0.000007842 15 1 -0.000006840 -0.000016354 0.000007348 16 8 0.000030643 0.000001434 -0.000047376 17 8 -0.000056787 -0.000021406 -0.000020755 18 1 0.000056828 0.000028667 0.000040638 19 8 -0.000017024 0.000035340 0.000018741 20 8 -0.000013716 -0.000002538 -0.000012116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056828 RMS 0.000022658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073667 RMS 0.000014474 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.72D-07 DEPred=-7.99D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.06D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00284 0.00332 0.00350 0.00456 0.00612 Eigenvalues --- 0.00678 0.01176 0.03396 0.03800 0.04276 Eigenvalues --- 0.04799 0.04907 0.05314 0.05595 0.05653 Eigenvalues --- 0.05719 0.05802 0.07566 0.07865 0.08580 Eigenvalues --- 0.12384 0.15774 0.15978 0.16000 0.16004 Eigenvalues --- 0.16058 0.16101 0.16555 0.16747 0.17036 Eigenvalues --- 0.19091 0.19833 0.22265 0.24880 0.27432 Eigenvalues --- 0.29279 0.29964 0.30099 0.32345 0.33928 Eigenvalues --- 0.33960 0.34037 0.34084 0.34094 0.34225 Eigenvalues --- 0.34300 0.34373 0.34464 0.35210 0.35525 Eigenvalues --- 0.38032 0.43046 0.53563 0.59998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.21728805D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16027 -0.14704 -0.00933 -0.00390 Iteration 1 RMS(Cart)= 0.00082615 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05993 -0.00001 0.00002 -0.00004 -0.00002 2.05990 R2 2.06109 -0.00002 0.00000 -0.00004 -0.00004 2.06105 R3 2.05745 -0.00004 0.00002 -0.00012 -0.00009 2.05735 R4 2.86767 -0.00002 -0.00003 -0.00003 -0.00006 2.86761 R5 2.06689 -0.00001 -0.00001 -0.00002 -0.00003 2.06686 R6 2.87522 -0.00002 0.00000 -0.00008 -0.00008 2.87515 R7 2.69423 0.00002 0.00004 0.00007 0.00011 2.69434 R8 2.06161 -0.00002 -0.00002 -0.00005 -0.00007 2.06154 R9 2.06414 -0.00003 0.00001 -0.00008 -0.00007 2.06408 R10 2.87601 -0.00001 0.00003 -0.00002 0.00002 2.87603 R11 2.05635 -0.00002 -0.00001 -0.00004 -0.00006 2.05629 R12 2.85558 0.00000 0.00002 0.00002 0.00005 2.85563 R13 2.76194 -0.00004 0.00001 -0.00015 -0.00014 2.76180 R14 2.06092 -0.00002 0.00000 -0.00005 -0.00005 2.06087 R15 2.05721 -0.00003 0.00002 -0.00008 -0.00007 2.05714 R16 2.05708 -0.00002 0.00001 -0.00005 -0.00004 2.05704 R17 2.68965 0.00001 0.00004 -0.00003 0.00002 2.68967 R18 1.81843 -0.00007 0.00004 -0.00015 -0.00011 1.81832 R19 2.45637 0.00001 0.00018 -0.00003 0.00015 2.45652 A1 1.89303 0.00000 0.00001 -0.00008 -0.00006 1.89297 A2 1.88224 0.00000 -0.00003 0.00005 0.00002 1.88226 A3 1.92257 0.00000 -0.00003 0.00001 -0.00002 1.92254 A4 1.90480 0.00000 0.00002 0.00002 0.00005 1.90484 A5 1.92790 -0.00001 -0.00002 -0.00008 -0.00011 1.92780 A6 1.93226 0.00001 0.00005 0.00008 0.00012 1.93238 A7 1.91262 0.00000 -0.00001 0.00015 0.00013 1.91275 A8 1.95605 0.00001 0.00002 0.00001 0.00003 1.95608 A9 1.95634 0.00002 -0.00003 0.00015 0.00012 1.95646 A10 1.92146 -0.00001 0.00005 -0.00013 -0.00009 1.92138 A11 1.87989 0.00000 -0.00002 -0.00004 -0.00006 1.87983 A12 1.83489 -0.00002 0.00000 -0.00015 -0.00015 1.83474 A13 1.91227 0.00000 0.00001 -0.00003 -0.00002 1.91224 A14 1.88223 0.00000 0.00004 -0.00002 0.00003 1.88226 A15 1.99603 -0.00001 -0.00004 -0.00005 -0.00010 1.99593 A16 1.87641 0.00000 0.00003 0.00007 0.00010 1.87651 A17 1.89401 0.00001 0.00001 0.00010 0.00011 1.89413 A18 1.89937 0.00000 -0.00004 -0.00007 -0.00011 1.89926 A19 1.93048 0.00001 0.00001 0.00004 0.00005 1.93053 A20 2.00625 -0.00001 -0.00001 -0.00008 -0.00009 2.00616 A21 1.88366 0.00001 0.00003 0.00006 0.00009 1.88375 A22 1.93850 0.00000 -0.00003 -0.00004 -0.00007 1.93843 A23 1.85133 0.00000 -0.00003 0.00003 0.00000 1.85134 A24 1.84411 0.00000 0.00003 0.00001 0.00004 1.84415 A25 1.94032 0.00001 0.00001 0.00010 0.00011 1.94042 A26 1.91382 -0.00001 0.00000 -0.00008 -0.00008 1.91374 A27 1.92697 -0.00001 -0.00005 -0.00004 -0.00008 1.92688 A28 1.89780 0.00000 0.00003 0.00002 0.00005 1.89784 A29 1.89746 0.00000 -0.00001 0.00000 -0.00002 1.89744 A30 1.88640 0.00001 0.00002 0.00000 0.00003 1.88643 A31 1.88910 -0.00004 -0.00002 -0.00003 -0.00005 1.88905 A32 1.77383 -0.00003 -0.00003 -0.00009 -0.00012 1.77371 A33 1.95798 -0.00004 -0.00001 -0.00017 -0.00018 1.95780 D1 -1.06290 0.00000 -0.00040 -0.00091 -0.00131 -1.06421 D2 1.07565 0.00000 -0.00034 -0.00097 -0.00131 1.07435 D3 3.13413 -0.00001 -0.00035 -0.00105 -0.00140 3.13273 D4 3.12935 0.00000 -0.00038 -0.00077 -0.00115 3.12820 D5 -1.01528 0.00000 -0.00032 -0.00083 -0.00115 -1.01643 D6 1.04319 -0.00001 -0.00033 -0.00091 -0.00124 1.04195 D7 1.01740 0.00000 -0.00043 -0.00079 -0.00122 1.01618 D8 -3.12724 0.00000 -0.00037 -0.00085 -0.00122 -3.12846 D9 -1.06877 -0.00001 -0.00037 -0.00094 -0.00131 -1.07007 D10 0.96047 0.00000 -0.00012 -0.00025 -0.00037 0.96010 D11 -1.07694 0.00000 -0.00017 -0.00031 -0.00049 -1.07743 D12 3.09102 0.00000 -0.00012 -0.00018 -0.00031 3.09072 D13 3.09399 0.00001 -0.00008 -0.00015 -0.00024 3.09375 D14 1.05658 0.00000 -0.00014 -0.00022 -0.00036 1.05622 D15 -1.05864 0.00001 -0.00009 -0.00008 -0.00018 -1.05882 D16 -1.16898 -0.00001 -0.00009 -0.00034 -0.00043 -1.16941 D17 3.07680 -0.00001 -0.00015 -0.00040 -0.00055 3.07625 D18 0.96158 -0.00001 -0.00010 -0.00027 -0.00037 0.96121 D19 1.23141 0.00001 -0.00034 0.00028 -0.00006 1.23135 D20 -0.87383 -0.00001 -0.00029 0.00003 -0.00025 -0.87409 D21 -2.92252 0.00001 -0.00033 0.00028 -0.00005 -2.92258 D22 -1.18602 0.00000 0.00001 -0.00024 -0.00023 -1.18625 D23 1.02644 0.00000 -0.00003 -0.00033 -0.00036 1.02607 D24 3.07906 0.00000 0.00003 -0.00033 -0.00031 3.07875 D25 0.95448 0.00000 0.00000 -0.00024 -0.00024 0.95423 D26 -3.11625 -0.00001 -0.00004 -0.00033 -0.00038 -3.11662 D27 -1.06363 -0.00001 0.00001 -0.00033 -0.00032 -1.06395 D28 2.99142 0.00000 0.00002 -0.00014 -0.00012 2.99130 D29 -1.07930 0.00000 -0.00003 -0.00023 -0.00026 -1.07956 D30 0.97332 0.00000 0.00003 -0.00023 -0.00020 0.97312 D31 0.89987 0.00000 -0.00039 -0.00115 -0.00154 0.89833 D32 -1.19925 -0.00001 -0.00044 -0.00118 -0.00162 -1.20087 D33 3.00731 0.00000 -0.00044 -0.00111 -0.00155 3.00576 D34 3.10823 0.00000 -0.00042 -0.00120 -0.00162 3.10661 D35 1.00910 -0.00001 -0.00046 -0.00123 -0.00169 1.00741 D36 -1.06752 0.00000 -0.00046 -0.00116 -0.00162 -1.06914 D37 -1.17497 -0.00001 -0.00045 -0.00118 -0.00163 -1.17660 D38 3.00909 -0.00001 -0.00050 -0.00121 -0.00170 3.00739 D39 0.93246 -0.00001 -0.00050 -0.00114 -0.00163 0.93083 D40 1.24445 0.00001 -0.00004 -0.00012 -0.00016 1.24430 D41 -0.82494 0.00000 -0.00005 -0.00021 -0.00026 -0.82520 D42 -2.88423 0.00000 -0.00001 -0.00018 -0.00019 -2.88443 D43 -1.93832 0.00000 0.00056 0.00007 0.00064 -1.93768 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004027 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-9.758134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.886701 -1.842018 1.695458 2 6 0 -2.129615 -1.399347 0.729407 3 1 0 -2.037766 -2.170272 -0.036608 4 1 0 -3.162372 -1.057164 0.769428 5 6 0 -1.192167 -0.243348 0.433458 6 1 0 -1.305508 0.526728 1.201830 7 6 0 0.259716 -0.690907 0.352371 8 1 0 0.354440 -1.492462 -0.381554 9 1 0 0.538252 -1.101524 1.325431 10 6 0 1.238468 0.416237 -0.011701 11 1 0 1.082715 0.743046 -1.037852 12 6 0 1.251702 1.592514 0.936834 13 1 0 1.372447 1.264320 1.969810 14 1 0 0.315857 2.142026 0.851611 15 1 0 2.065817 2.271096 0.688518 16 8 0 -1.466480 0.359980 -0.828920 17 8 0 -2.701823 1.059807 -0.729022 18 1 0 -3.272683 0.526695 -1.290949 19 8 0 2.587922 -0.143026 0.034451 20 8 0 2.813138 -0.962825 -0.948928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090055 0.000000 3 H 1.769356 1.090660 0.000000 4 H 1.760927 1.088705 1.775793 0.000000 5 C 2.151922 1.517475 2.156163 2.157981 0.000000 6 H 2.488456 2.147580 3.056753 2.478635 1.093736 7 C 2.781375 2.520505 2.760117 3.466809 1.521462 8 H 3.075529 2.722762 2.510192 3.725884 2.148610 9 H 2.562352 2.749810 3.103746 3.742422 2.127541 10 C 4.216727 3.897379 4.174249 4.706216 2.557577 11 H 4.792804 4.246424 4.384896 4.952554 2.883195 12 C 4.713926 4.519686 5.091832 5.151007 3.097785 13 H 4.510727 4.571451 5.239436 5.234004 3.348236 14 H 4.629898 4.305414 4.992433 4.726484 2.852893 15 H 5.792585 5.574538 6.090234 6.198212 4.123341 16 O 3.376073 2.442000 2.712250 2.727465 1.425781 17 O 3.868219 2.915798 3.369543 2.634203 2.308384 18 H 4.055906 3.016303 3.220563 2.601141 2.809821 19 O 5.066337 4.931172 5.050917 5.868707 3.802412 20 O 5.463904 5.238145 5.081488 6.218389 4.297802 6 7 8 9 10 6 H 0.000000 7 C 2.157346 0.000000 8 H 3.056087 1.090921 0.000000 9 H 2.462912 1.092262 1.760800 0.000000 10 C 2.820759 1.521930 2.135750 2.140520 0.000000 11 H 3.281247 2.160154 2.441026 3.046963 1.088140 12 C 2.783065 2.557273 3.472796 2.813870 1.511133 13 H 2.881889 2.770775 3.763656 2.590044 2.159533 14 H 2.315312 2.877134 3.838189 3.285512 2.138894 15 H 3.830424 3.485464 4.270625 3.756818 2.148329 16 O 2.043934 2.340846 2.635797 3.285753 2.826261 17 O 2.441733 3.606262 3.996944 4.403433 4.056430 18 H 3.175488 4.081776 4.249708 4.900997 4.690326 19 O 4.119483 2.412838 2.642438 2.605090 1.461483 20 O 4.879321 2.878764 2.578298 3.219791 2.293423 11 12 13 14 15 11 H 0.000000 12 C 2.156279 0.000000 13 H 3.066220 1.090564 0.000000 14 H 2.472911 1.088592 1.771192 0.000000 15 H 2.506348 1.088539 1.770896 1.762277 0.000000 16 O 2.586269 3.467786 4.087815 3.029290 4.293263 17 O 3.810308 4.323103 4.891340 3.574352 5.119281 18 H 4.368107 5.154518 5.723101 4.480790 5.954898 19 O 2.049537 2.368941 2.683956 3.324379 2.555070 20 O 2.431515 3.538918 3.943957 4.372465 3.701075 16 17 18 19 20 16 O 0.000000 17 O 1.423310 0.000000 18 H 1.871800 0.962212 0.000000 19 O 4.175715 5.478239 6.045816 0.000000 20 O 4.480997 5.878282 6.274780 1.299933 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.865051 -1.884276 1.677554 2 6 0 -2.116718 -1.436321 0.716191 3 1 0 -2.018292 -2.199492 -0.056740 4 1 0 -3.153382 -1.107015 0.762715 5 6 0 -1.194347 -0.266573 0.426970 6 1 0 -1.314246 0.495468 1.202325 7 6 0 0.262534 -0.695822 0.337030 8 1 0 0.364319 -1.489860 -0.404086 9 1 0 0.549459 -1.111355 1.305556 10 6 0 1.226553 0.426159 -0.020874 11 1 0 1.063225 0.759833 -1.043632 12 6 0 1.228958 1.594347 0.937695 13 1 0 1.357323 1.258805 1.967387 14 1 0 0.286253 2.133205 0.860429 15 1 0 2.033938 2.284830 0.692421 16 8 0 -1.480403 0.344178 -0.829218 17 8 0 -2.723740 1.028126 -0.719044 18 1 0 -3.290116 0.492976 -1.283566 19 8 0 2.582814 -0.117110 0.015812 20 8 0 2.814415 -0.925675 -0.975354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6447277 0.8388417 0.7713013 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 493.4759605968 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 = 493.4639546474 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000033 -0.000016 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866336868 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005428 -0.000002157 -0.000008003 2 6 -0.000010486 0.000012070 0.000003809 3 1 0.000001886 -0.000001386 -0.000002344 4 1 0.000005040 -0.000002218 -0.000006101 5 6 -0.000006857 -0.000000342 0.000009522 6 1 0.000000450 0.000004551 -0.000003657 7 6 0.000017283 0.000001799 0.000003674 8 1 0.000001366 -0.000002092 -0.000001653 9 1 0.000000230 0.000000852 -0.000003594 10 6 0.000015287 -0.000008457 -0.000001392 11 1 -0.000004469 0.000002947 0.000001845 12 6 -0.000006592 0.000000777 0.000007192 13 1 -0.000004567 0.000002580 0.000001190 14 1 0.000000839 -0.000000790 -0.000001394 15 1 -0.000000454 -0.000002002 0.000002173 16 8 0.000005919 -0.000011182 -0.000002596 17 8 -0.000018606 -0.000004548 -0.000001221 18 1 0.000007250 0.000007464 0.000006188 19 8 -0.000004949 -0.000029411 -0.000043529 20 8 -0.000004001 0.000031544 0.000039891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043529 RMS 0.000011181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049763 RMS 0.000006884 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.23D-07 DEPred=-9.76D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.40D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00326 0.00360 0.00445 0.00611 Eigenvalues --- 0.00677 0.01181 0.03390 0.03796 0.04254 Eigenvalues --- 0.04804 0.04913 0.05328 0.05606 0.05663 Eigenvalues --- 0.05671 0.05800 0.07660 0.07867 0.08586 Eigenvalues --- 0.12411 0.15748 0.15940 0.16000 0.16004 Eigenvalues --- 0.16076 0.16179 0.16454 0.16849 0.17636 Eigenvalues --- 0.18970 0.19919 0.22274 0.24613 0.27755 Eigenvalues --- 0.29708 0.29938 0.30181 0.32346 0.33916 Eigenvalues --- 0.33968 0.34071 0.34086 0.34106 0.34239 Eigenvalues --- 0.34303 0.34405 0.34442 0.35239 0.35432 Eigenvalues --- 0.38666 0.43159 0.52510 0.63068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.07964485D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13881 -0.13193 -0.00974 0.00089 0.00197 Iteration 1 RMS(Cart)= 0.00041150 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 -0.00001 -0.00001 -0.00001 2.05989 R2 2.06105 0.00000 -0.00001 0.00001 0.00000 2.06105 R3 2.05735 -0.00001 -0.00002 -0.00001 -0.00002 2.05733 R4 2.86761 -0.00001 -0.00002 -0.00003 -0.00004 2.86757 R5 2.06686 0.00000 -0.00001 0.00001 0.00000 2.06686 R6 2.87515 0.00001 -0.00001 0.00005 0.00004 2.87519 R7 2.69434 0.00000 0.00002 -0.00001 0.00000 2.69434 R8 2.06154 0.00000 -0.00001 0.00001 0.00000 2.06154 R9 2.06408 0.00000 -0.00001 0.00000 -0.00002 2.06406 R10 2.87603 -0.00001 0.00000 -0.00002 -0.00003 2.87600 R11 2.05629 0.00000 -0.00001 0.00001 -0.00001 2.05628 R12 2.85563 0.00000 0.00000 0.00002 0.00002 2.85565 R13 2.76180 -0.00001 -0.00002 -0.00003 -0.00005 2.76175 R14 2.06087 0.00000 -0.00001 0.00000 -0.00001 2.06086 R15 2.05714 0.00000 -0.00001 0.00000 -0.00001 2.05713 R16 2.05704 0.00000 -0.00001 0.00000 -0.00001 2.05703 R17 2.68967 0.00001 0.00002 0.00001 0.00003 2.68970 R18 1.81832 -0.00001 -0.00002 -0.00001 -0.00003 1.81828 R19 2.45652 -0.00005 0.00002 -0.00007 -0.00005 2.45647 A1 1.89297 0.00000 -0.00001 -0.00003 -0.00004 1.89293 A2 1.88226 0.00001 0.00001 0.00006 0.00007 1.88233 A3 1.92254 0.00000 -0.00001 -0.00001 -0.00002 1.92253 A4 1.90484 0.00000 0.00001 -0.00001 0.00000 1.90484 A5 1.92780 0.00000 -0.00002 -0.00003 -0.00005 1.92775 A6 1.93238 0.00000 0.00002 0.00002 0.00004 1.93242 A7 1.91275 0.00000 0.00002 0.00004 0.00006 1.91281 A8 1.95608 0.00000 0.00001 0.00002 0.00003 1.95611 A9 1.95646 -0.00001 0.00001 -0.00010 -0.00008 1.95638 A10 1.92138 0.00000 -0.00001 0.00002 0.00000 1.92138 A11 1.87983 0.00000 -0.00001 -0.00003 -0.00005 1.87978 A12 1.83474 0.00001 -0.00002 0.00005 0.00004 1.83477 A13 1.91224 0.00000 -0.00001 0.00005 0.00004 1.91229 A14 1.88226 0.00000 0.00001 -0.00002 -0.00001 1.88225 A15 1.99593 0.00000 -0.00001 -0.00003 -0.00004 1.99589 A16 1.87651 0.00000 0.00002 -0.00001 0.00001 1.87652 A17 1.89413 0.00000 0.00001 0.00004 0.00005 1.89418 A18 1.89926 0.00000 -0.00002 -0.00004 -0.00005 1.89921 A19 1.93053 0.00000 0.00001 0.00000 0.00001 1.93054 A20 2.00616 -0.00001 -0.00001 -0.00008 -0.00009 2.00607 A21 1.88375 0.00000 0.00001 0.00001 0.00002 1.88378 A22 1.93843 0.00000 -0.00001 -0.00003 -0.00004 1.93839 A23 1.85134 0.00000 -0.00001 0.00005 0.00004 1.85138 A24 1.84415 0.00001 0.00001 0.00005 0.00006 1.84421 A25 1.94042 0.00000 0.00001 0.00005 0.00006 1.94048 A26 1.91374 0.00000 -0.00001 -0.00003 -0.00004 1.91370 A27 1.92688 0.00000 -0.00001 -0.00001 -0.00003 1.92686 A28 1.89784 0.00000 0.00001 -0.00001 0.00000 1.89784 A29 1.89744 0.00000 0.00000 0.00000 0.00000 1.89745 A30 1.88643 0.00000 0.00000 0.00000 0.00001 1.88643 A31 1.88905 -0.00001 -0.00001 -0.00005 -0.00007 1.88898 A32 1.77371 0.00000 -0.00002 0.00002 0.00000 1.77370 A33 1.95780 0.00001 -0.00002 0.00005 0.00003 1.95783 D1 -1.06421 0.00000 -0.00018 -0.00025 -0.00043 -1.06464 D2 1.07435 0.00000 -0.00018 -0.00019 -0.00037 1.07398 D3 3.13273 0.00000 -0.00018 -0.00017 -0.00036 3.13237 D4 3.12820 0.00000 -0.00016 -0.00019 -0.00034 3.12786 D5 -1.01643 0.00000 -0.00015 -0.00013 -0.00028 -1.01671 D6 1.04195 0.00000 -0.00016 -0.00011 -0.00027 1.04168 D7 1.01618 0.00000 -0.00016 -0.00017 -0.00033 1.01584 D8 -3.12846 0.00000 -0.00016 -0.00011 -0.00027 -3.12872 D9 -1.07007 0.00001 -0.00017 -0.00009 -0.00026 -1.07033 D10 0.96010 0.00000 -0.00004 0.00008 0.00004 0.96014 D11 -1.07743 0.00000 -0.00006 0.00007 0.00001 -1.07742 D12 3.09072 0.00000 -0.00004 0.00015 0.00011 3.09082 D13 3.09375 0.00000 -0.00002 0.00015 0.00013 3.09388 D14 1.05622 0.00000 -0.00004 0.00014 0.00010 1.05632 D15 -1.05882 0.00000 -0.00002 0.00022 0.00020 -1.05862 D16 -1.16941 0.00000 -0.00005 0.00015 0.00010 -1.16931 D17 3.07625 0.00000 -0.00007 0.00014 0.00007 3.07632 D18 0.96121 0.00001 -0.00005 0.00022 0.00017 0.96138 D19 1.23135 0.00000 -0.00001 -0.00013 -0.00014 1.23121 D20 -0.87409 0.00000 -0.00003 -0.00010 -0.00013 -0.87422 D21 -2.92258 0.00000 0.00000 -0.00013 -0.00013 -2.92271 D22 -1.18625 0.00000 -0.00001 -0.00033 -0.00035 -1.18660 D23 1.02607 0.00000 -0.00003 -0.00043 -0.00046 1.02561 D24 3.07875 0.00000 -0.00001 -0.00041 -0.00042 3.07833 D25 0.95423 0.00000 -0.00003 -0.00026 -0.00028 0.95395 D26 -3.11662 0.00000 -0.00004 -0.00035 -0.00039 -3.11702 D27 -1.06395 0.00000 -0.00002 -0.00033 -0.00035 -1.06430 D28 2.99130 0.00000 -0.00001 -0.00026 -0.00027 2.99103 D29 -1.07956 0.00000 -0.00002 -0.00036 -0.00038 -1.07994 D30 0.97312 0.00000 -0.00001 -0.00033 -0.00034 0.97278 D31 0.89833 0.00000 -0.00021 -0.00041 -0.00062 0.89771 D32 -1.20087 0.00000 -0.00022 -0.00041 -0.00063 -1.20150 D33 3.00576 0.00000 -0.00021 -0.00039 -0.00060 3.00516 D34 3.10661 0.00000 -0.00021 -0.00049 -0.00071 3.10590 D35 1.00741 0.00000 -0.00023 -0.00049 -0.00072 1.00670 D36 -1.06914 0.00000 -0.00022 -0.00047 -0.00069 -1.06983 D37 -1.17660 0.00000 -0.00023 -0.00042 -0.00064 -1.17724 D38 3.00739 0.00000 -0.00024 -0.00042 -0.00065 3.00674 D39 0.93083 0.00000 -0.00023 -0.00039 -0.00062 0.93021 D40 1.24430 0.00000 0.00000 -0.00009 -0.00010 1.24420 D41 -0.82520 0.00000 -0.00002 -0.00013 -0.00015 -0.82535 D42 -2.88443 0.00000 0.00000 -0.00015 -0.00015 -2.88458 D43 -1.93768 0.00000 -0.00002 -0.00013 -0.00015 -1.93783 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002191 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.502887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.886330 -1.842225 1.695268 2 6 0 -2.129566 -1.399234 0.729453 3 1 0 -2.038060 -2.169955 -0.036808 4 1 0 -3.162256 -1.056940 0.769901 5 6 0 -1.192046 -0.243330 0.433482 6 1 0 -1.305217 0.526763 1.201860 7 6 0 0.259813 -0.691003 0.352175 8 1 0 0.354434 -1.492486 -0.381841 9 1 0 0.538422 -1.101720 1.325163 10 6 0 1.238569 0.416154 -0.011789 11 1 0 1.082969 0.742925 -1.037971 12 6 0 1.251415 1.592491 0.936697 13 1 0 1.371288 1.264380 1.969797 14 1 0 0.315783 2.142234 0.850701 15 1 0 2.065898 2.270823 0.688921 16 8 0 -1.466545 0.360052 -0.828833 17 8 0 -2.701938 1.059787 -0.728656 18 1 0 -3.272809 0.526768 -1.290629 19 8 0 2.588033 -0.142991 0.034674 20 8 0 2.813501 -0.962935 -0.948493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090047 0.000000 3 H 1.769327 1.090661 0.000000 4 H 1.760955 1.088692 1.775782 0.000000 5 C 2.151883 1.517451 2.156107 2.157978 0.000000 6 H 2.488624 2.147600 3.056738 2.478568 1.093736 7 C 2.781212 2.520528 2.760222 3.466837 1.521484 8 H 3.075342 2.722853 2.510386 3.726033 2.148660 9 H 2.562177 2.749826 3.103925 3.742371 2.127545 10 C 4.216552 3.897358 4.174312 4.706198 2.557551 11 H 4.792737 4.246529 4.384976 4.952762 2.883325 12 C 4.713613 4.519336 5.091597 5.150514 3.097413 13 H 4.509816 4.570478 5.238776 5.232714 3.347258 14 H 4.630174 4.305395 4.992316 4.726309 2.852812 15 H 5.792237 5.574305 6.090128 6.197915 4.123155 16 O 3.375993 2.441913 2.711986 2.727499 1.425783 17 O 3.868113 2.915558 3.369069 2.634027 2.308344 18 H 4.055863 3.016159 3.220091 2.601179 2.809837 19 O 5.066053 4.931187 5.051181 5.868704 3.802382 20 O 5.463610 5.238298 5.081900 6.218632 4.297917 6 7 8 9 10 6 H 0.000000 7 C 2.157368 0.000000 8 H 3.056128 1.090921 0.000000 9 H 2.462958 1.092253 1.760799 0.000000 10 C 2.820642 1.521916 2.135776 2.140464 0.000000 11 H 3.281311 2.160148 2.440969 3.046907 1.088136 12 C 2.782526 2.557203 3.472780 2.813900 1.511145 13 H 2.880535 2.770488 3.763576 2.589913 2.159580 14 H 2.315318 2.877307 3.838208 3.286019 2.138872 15 H 3.830047 3.485363 4.270613 3.756598 2.148317 16 O 2.043902 2.340899 2.635843 3.285783 2.826367 17 O 2.441688 3.606304 3.996973 4.403432 4.056569 18 H 3.175519 4.081811 4.249726 4.901002 4.690436 19 O 4.119258 2.412827 2.642647 2.604885 1.461457 20 O 4.879247 2.878716 2.578474 3.219434 2.293406 11 12 13 14 15 11 H 0.000000 12 C 2.156259 0.000000 13 H 3.066221 1.090560 0.000000 14 H 2.472594 1.088586 1.771185 0.000000 15 H 2.506547 1.088535 1.770890 1.762274 0.000000 16 O 2.586572 3.467465 4.086984 3.028812 4.293341 17 O 3.810721 4.322750 4.890263 3.573891 5.119413 18 H 4.368450 5.154158 5.722070 4.480292 5.955009 19 O 2.049545 2.368985 2.684374 3.324346 2.554831 20 O 2.431605 3.538963 3.944278 4.372387 3.700976 16 17 18 19 20 16 O 0.000000 17 O 1.423327 0.000000 18 H 1.871800 0.962194 0.000000 19 O 4.175920 5.478425 6.046030 0.000000 20 O 4.481452 5.878758 6.275304 1.299908 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.864594 -1.884646 1.677212 2 6 0 -2.116608 -1.436373 0.716096 3 1 0 -2.018464 -2.199315 -0.057096 4 1 0 -3.153229 -1.107034 0.763044 5 6 0 -1.194246 -0.266644 0.426890 6 1 0 -1.314038 0.495389 1.202269 7 6 0 0.262644 -0.695897 0.336737 8 1 0 0.364392 -1.489837 -0.404488 9 1 0 0.549663 -1.111531 1.305182 10 6 0 1.226590 0.426175 -0.021021 11 1 0 1.063402 0.759827 -1.043805 12 6 0 1.228510 1.594395 0.937530 13 1 0 1.356014 1.258910 1.967342 14 1 0 0.285973 2.133427 0.859494 15 1 0 2.033814 2.284693 0.692819 16 8 0 -1.480519 0.344167 -0.829221 17 8 0 -2.723954 1.027928 -0.718767 18 1 0 -3.290297 0.492843 -1.283353 19 8 0 2.582900 -0.116880 0.015980 20 8 0 2.814826 -0.925548 -0.974994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6451806 0.8388218 0.7712556 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 493.4793342565 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 = 493.4673277142 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000013 -0.000040 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866336889 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000036 -0.000003421 -0.000001181 2 6 0.000000888 -0.000002896 0.000006544 3 1 0.000001228 -0.000002919 -0.000002909 4 1 0.000000468 -0.000000018 -0.000003364 5 6 -0.000002528 0.000000892 -0.000002023 6 1 0.000001824 -0.000001527 0.000001692 7 6 0.000000457 0.000004539 -0.000000698 8 1 -0.000001158 -0.000002193 -0.000000818 9 1 -0.000000517 -0.000002500 0.000001526 10 6 0.000000371 0.000000952 0.000005906 11 1 -0.000000231 0.000002445 -0.000003553 12 6 0.000002411 -0.000000867 -0.000000571 13 1 -0.000001603 -0.000000041 0.000002653 14 1 -0.000001599 0.000001112 -0.000000210 15 1 0.000000700 0.000001973 0.000001744 16 8 0.000004167 -0.000003295 -0.000003324 17 8 -0.000000893 0.000007388 0.000003408 18 1 -0.000001918 -0.000003014 -0.000003939 19 8 0.000001321 -0.000014661 -0.000021352 20 8 -0.000003352 0.000018052 0.000020469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021352 RMS 0.000005473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000026447 RMS 0.000003273 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.09D-08 DEPred=-1.50D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.52D-03 DXMaxT set to 4.96D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00208 0.00335 0.00360 0.00431 0.00609 Eigenvalues --- 0.00665 0.01217 0.03431 0.03822 0.04293 Eigenvalues --- 0.04820 0.04962 0.05363 0.05563 0.05637 Eigenvalues --- 0.05665 0.05799 0.07692 0.07862 0.08624 Eigenvalues --- 0.12405 0.15805 0.15894 0.15997 0.16027 Eigenvalues --- 0.16075 0.16152 0.16494 0.16885 0.17890 Eigenvalues --- 0.19542 0.20029 0.22397 0.24966 0.27687 Eigenvalues --- 0.29790 0.29983 0.30781 0.32180 0.33942 Eigenvalues --- 0.33996 0.34075 0.34085 0.34102 0.34240 Eigenvalues --- 0.34300 0.34420 0.34499 0.35225 0.36548 Eigenvalues --- 0.38563 0.43465 0.52820 0.58995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.66504295D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99445 0.07427 -0.10226 0.03119 0.00235 Iteration 1 RMS(Cart)= 0.00011507 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R2 2.06105 0.00000 0.00000 0.00001 0.00001 2.06106 R3 2.05733 0.00000 -0.00001 0.00001 0.00000 2.05733 R4 2.86757 0.00000 0.00001 0.00000 0.00000 2.86757 R5 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R6 2.87519 0.00000 -0.00001 0.00000 -0.00001 2.87518 R7 2.69434 0.00000 0.00000 0.00001 0.00000 2.69434 R8 2.06154 0.00000 0.00000 0.00000 0.00000 2.06155 R9 2.06406 0.00000 -0.00001 0.00001 0.00000 2.06406 R10 2.87600 0.00000 0.00000 0.00001 0.00001 2.87601 R11 2.05628 0.00000 0.00000 0.00001 0.00001 2.05629 R12 2.85565 0.00000 0.00000 0.00000 0.00000 2.85565 R13 2.76175 0.00000 -0.00001 0.00000 -0.00001 2.76174 R14 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R15 2.05713 0.00000 -0.00001 0.00001 0.00000 2.05713 R16 2.05703 0.00000 0.00000 0.00001 0.00000 2.05704 R17 2.68970 0.00000 -0.00001 0.00003 0.00002 2.68972 R18 1.81828 0.00000 -0.00001 0.00002 0.00000 1.81829 R19 2.45647 -0.00003 -0.00003 -0.00002 -0.00005 2.45642 A1 1.89293 0.00000 -0.00001 -0.00001 -0.00001 1.89292 A2 1.88233 0.00000 0.00001 0.00002 0.00003 1.88236 A3 1.92253 0.00000 0.00001 0.00002 0.00002 1.92255 A4 1.90484 0.00000 0.00000 -0.00001 -0.00001 1.90483 A5 1.92775 0.00000 0.00000 -0.00001 -0.00001 1.92773 A6 1.93242 0.00000 0.00000 -0.00001 -0.00001 1.93241 A7 1.91281 0.00000 0.00001 0.00001 0.00002 1.91283 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95610 A9 1.95638 0.00000 0.00002 -0.00001 0.00001 1.95639 A10 1.92138 0.00000 -0.00002 0.00000 -0.00002 1.92136 A11 1.87978 0.00000 0.00000 0.00001 0.00001 1.87979 A12 1.83477 0.00000 -0.00001 0.00000 -0.00001 1.83476 A13 1.91229 0.00000 0.00000 -0.00002 -0.00002 1.91227 A14 1.88225 0.00000 -0.00001 0.00001 0.00000 1.88225 A15 1.99589 0.00000 0.00000 0.00000 0.00000 1.99590 A16 1.87652 0.00000 0.00000 -0.00001 -0.00001 1.87651 A17 1.89418 0.00000 0.00000 0.00001 0.00001 1.89419 A18 1.89921 0.00000 0.00000 0.00001 0.00002 1.89923 A19 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A20 2.00607 0.00000 0.00000 0.00002 0.00002 2.00609 A21 1.88378 0.00000 0.00000 -0.00001 -0.00001 1.88377 A22 1.93839 0.00000 0.00000 -0.00001 -0.00001 1.93838 A23 1.85138 0.00000 0.00001 -0.00002 -0.00001 1.85137 A24 1.84421 0.00000 0.00000 0.00001 0.00001 1.84422 A25 1.94048 0.00000 0.00001 0.00000 0.00001 1.94049 A26 1.91370 0.00000 -0.00001 0.00000 -0.00001 1.91369 A27 1.92686 0.00000 0.00000 0.00000 0.00000 1.92686 A28 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A29 1.89745 0.00000 0.00000 0.00000 0.00000 1.89745 A30 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 A31 1.88898 0.00000 0.00000 -0.00001 -0.00001 1.88898 A32 1.77370 0.00000 0.00000 -0.00002 -0.00002 1.77368 A33 1.95783 0.00000 -0.00001 0.00002 0.00001 1.95784 D1 -1.06464 0.00000 -0.00001 0.00005 0.00004 -1.06460 D2 1.07398 0.00000 -0.00002 0.00005 0.00003 1.07401 D3 3.13237 0.00000 -0.00003 0.00004 0.00001 3.13238 D4 3.12786 0.00000 0.00000 0.00005 0.00005 3.12791 D5 -1.01671 0.00000 -0.00001 0.00005 0.00004 -1.01667 D6 1.04168 0.00000 -0.00002 0.00004 0.00002 1.04170 D7 1.01584 0.00000 0.00000 0.00008 0.00008 1.01592 D8 -3.12872 0.00000 -0.00001 0.00008 0.00007 -3.12866 D9 -1.07033 0.00000 -0.00002 0.00007 0.00005 -1.07028 D10 0.96014 0.00000 -0.00001 -0.00008 -0.00008 0.96005 D11 -1.07742 0.00000 0.00000 -0.00006 -0.00006 -1.07748 D12 3.09082 0.00000 0.00000 -0.00008 -0.00008 3.09074 D13 3.09388 0.00000 -0.00001 -0.00007 -0.00008 3.09380 D14 1.05632 0.00000 0.00000 -0.00005 -0.00005 1.05627 D15 -1.05862 0.00000 0.00000 -0.00007 -0.00007 -1.05869 D16 -1.16931 0.00000 -0.00002 -0.00006 -0.00008 -1.16939 D17 3.07632 0.00000 -0.00001 -0.00004 -0.00006 3.07626 D18 0.96138 0.00000 -0.00001 -0.00007 -0.00008 0.96130 D19 1.23121 0.00000 0.00007 0.00008 0.00014 1.23135 D20 -0.87422 0.00000 0.00004 0.00007 0.00011 -0.87411 D21 -2.92271 0.00000 0.00006 0.00007 0.00013 -2.92257 D22 -1.18660 0.00000 -0.00002 0.00001 -0.00001 -1.18661 D23 1.02561 0.00000 -0.00002 0.00001 -0.00001 1.02560 D24 3.07833 0.00000 -0.00003 0.00004 0.00000 3.07834 D25 0.95395 0.00000 -0.00002 -0.00001 -0.00002 0.95393 D26 -3.11702 0.00000 -0.00002 0.00000 -0.00002 -3.11704 D27 -1.06430 0.00000 -0.00003 0.00002 -0.00001 -1.06431 D28 2.99103 0.00000 -0.00001 -0.00001 -0.00002 2.99101 D29 -1.07994 0.00000 -0.00001 0.00000 -0.00002 -1.07996 D30 0.97278 0.00000 -0.00002 0.00002 -0.00001 0.97277 D31 0.89771 0.00000 -0.00003 -0.00016 -0.00019 0.89753 D32 -1.20150 0.00000 -0.00002 -0.00016 -0.00018 -1.20168 D33 3.00516 0.00000 -0.00002 -0.00016 -0.00017 3.00499 D34 3.10590 0.00000 -0.00003 -0.00015 -0.00017 3.10573 D35 1.00670 0.00000 -0.00002 -0.00015 -0.00017 1.00652 D36 -1.06983 0.00000 -0.00002 -0.00015 -0.00016 -1.07000 D37 -1.17724 0.00000 -0.00002 -0.00017 -0.00019 -1.17743 D38 3.00674 0.00000 -0.00002 -0.00017 -0.00019 3.00655 D39 0.93021 0.00000 -0.00001 -0.00017 -0.00018 0.93003 D40 1.24420 0.00000 -0.00001 0.00000 -0.00001 1.24419 D41 -0.82535 0.00000 -0.00001 0.00001 -0.00001 -0.82535 D42 -2.88458 0.00000 -0.00002 0.00002 0.00001 -2.88457 D43 -1.93783 0.00000 0.00000 -0.00023 -0.00023 -1.93806 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.362982D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4258 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0909 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5219 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5111 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4615 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4569 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8496 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1526 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1392 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4519 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7195 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.596 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.0766 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0923 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0871 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7035 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.1247 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.566 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8449 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.3563 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5169 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5285 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8168 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6117 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.9394 -DE/DX = 0.0 ! ! A21 A(7,10,19) 107.9324 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0616 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0762 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.6656 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.1812 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6471 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.4007 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7385 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7157 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0847 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2306 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6257 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1753 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.9993 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.5344 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 179.4715 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.2131 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.2532 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 59.6839 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.2035 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.2627 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -61.3256 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 55.0117 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.7317 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 177.0911 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 177.2661 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.5228 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -60.6544 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.9965 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 176.2601 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 55.0829 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.5431 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -50.0889 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -167.4589 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -67.9872 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 58.7633 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 176.3754 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 54.6575 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -178.592 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -60.9799 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 171.3735 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -61.876 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 55.7361 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 51.435 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.8408 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.183 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.9552 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.6794 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.2968 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -67.4509 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.2733 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 53.2971 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 71.2874 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.2889 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.2741 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -111.0292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.886330 -1.842225 1.695268 2 6 0 -2.129566 -1.399234 0.729453 3 1 0 -2.038060 -2.169955 -0.036808 4 1 0 -3.162256 -1.056940 0.769901 5 6 0 -1.192046 -0.243330 0.433482 6 1 0 -1.305217 0.526763 1.201860 7 6 0 0.259813 -0.691003 0.352175 8 1 0 0.354434 -1.492486 -0.381841 9 1 0 0.538422 -1.101720 1.325163 10 6 0 1.238569 0.416154 -0.011789 11 1 0 1.082969 0.742925 -1.037971 12 6 0 1.251415 1.592491 0.936697 13 1 0 1.371288 1.264380 1.969797 14 1 0 0.315783 2.142234 0.850701 15 1 0 2.065898 2.270823 0.688921 16 8 0 -1.466545 0.360052 -0.828833 17 8 0 -2.701938 1.059787 -0.728656 18 1 0 -3.272809 0.526768 -1.290629 19 8 0 2.588033 -0.142991 0.034674 20 8 0 2.813501 -0.962935 -0.948493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090047 0.000000 3 H 1.769327 1.090661 0.000000 4 H 1.760955 1.088692 1.775782 0.000000 5 C 2.151883 1.517451 2.156107 2.157978 0.000000 6 H 2.488624 2.147600 3.056738 2.478568 1.093736 7 C 2.781212 2.520528 2.760222 3.466837 1.521484 8 H 3.075342 2.722853 2.510386 3.726033 2.148660 9 H 2.562177 2.749826 3.103925 3.742371 2.127545 10 C 4.216552 3.897358 4.174312 4.706198 2.557551 11 H 4.792737 4.246529 4.384976 4.952762 2.883325 12 C 4.713613 4.519336 5.091597 5.150514 3.097413 13 H 4.509816 4.570478 5.238776 5.232714 3.347258 14 H 4.630174 4.305395 4.992316 4.726309 2.852812 15 H 5.792237 5.574305 6.090128 6.197915 4.123155 16 O 3.375993 2.441913 2.711986 2.727499 1.425783 17 O 3.868113 2.915558 3.369069 2.634027 2.308344 18 H 4.055863 3.016159 3.220091 2.601179 2.809837 19 O 5.066053 4.931187 5.051181 5.868704 3.802382 20 O 5.463610 5.238298 5.081900 6.218632 4.297917 6 7 8 9 10 6 H 0.000000 7 C 2.157368 0.000000 8 H 3.056128 1.090921 0.000000 9 H 2.462958 1.092253 1.760799 0.000000 10 C 2.820642 1.521916 2.135776 2.140464 0.000000 11 H 3.281311 2.160148 2.440969 3.046907 1.088136 12 C 2.782526 2.557203 3.472780 2.813900 1.511145 13 H 2.880535 2.770488 3.763576 2.589913 2.159580 14 H 2.315318 2.877307 3.838208 3.286019 2.138872 15 H 3.830047 3.485363 4.270613 3.756598 2.148317 16 O 2.043902 2.340899 2.635843 3.285783 2.826367 17 O 2.441688 3.606304 3.996973 4.403432 4.056569 18 H 3.175519 4.081811 4.249726 4.901002 4.690436 19 O 4.119258 2.412827 2.642647 2.604885 1.461457 20 O 4.879247 2.878716 2.578474 3.219434 2.293406 11 12 13 14 15 11 H 0.000000 12 C 2.156259 0.000000 13 H 3.066221 1.090560 0.000000 14 H 2.472594 1.088586 1.771185 0.000000 15 H 2.506547 1.088535 1.770890 1.762274 0.000000 16 O 2.586572 3.467465 4.086984 3.028812 4.293341 17 O 3.810721 4.322750 4.890263 3.573891 5.119413 18 H 4.368450 5.154158 5.722070 4.480292 5.955009 19 O 2.049545 2.368985 2.684374 3.324346 2.554831 20 O 2.431605 3.538963 3.944278 4.372387 3.700976 16 17 18 19 20 16 O 0.000000 17 O 1.423327 0.000000 18 H 1.871800 0.962194 0.000000 19 O 4.175920 5.478425 6.046030 0.000000 20 O 4.481452 5.878758 6.275304 1.299908 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.864594 -1.884646 1.677212 2 6 0 -2.116608 -1.436373 0.716096 3 1 0 -2.018464 -2.199315 -0.057096 4 1 0 -3.153229 -1.107034 0.763044 5 6 0 -1.194246 -0.266644 0.426890 6 1 0 -1.314038 0.495389 1.202269 7 6 0 0.262644 -0.695897 0.336737 8 1 0 0.364392 -1.489837 -0.404488 9 1 0 0.549663 -1.111531 1.305182 10 6 0 1.226590 0.426175 -0.021021 11 1 0 1.063402 0.759827 -1.043805 12 6 0 1.228510 1.594395 0.937530 13 1 0 1.356014 1.258910 1.967342 14 1 0 0.285973 2.133427 0.859494 15 1 0 2.033814 2.284693 0.692819 16 8 0 -1.480519 0.344167 -0.829221 17 8 0 -2.723954 1.027928 -0.718767 18 1 0 -3.290297 0.492843 -1.283353 19 8 0 2.582900 -0.116880 0.015980 20 8 0 2.814826 -0.925548 -0.974994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6451806 0.8388218 0.7712556 ********************************************************************** 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 -- -19.36870 -19.32190 -19.31946 -19.31744 -10.35534 Alpha occ. eigenvalues -- -10.35529 -10.30171 -10.29056 -10.28791 -1.30388 Alpha occ. eigenvalues -- -1.24648 -1.03334 -0.98960 -0.89172 -0.85130 Alpha occ. eigenvalues -- -0.80640 -0.72370 -0.68531 -0.65053 -0.62012 Alpha occ. eigenvalues -- -0.60388 -0.58309 -0.56821 -0.55357 -0.54443 Alpha occ. eigenvalues -- -0.51932 -0.49854 -0.49189 -0.48066 -0.47670 Alpha occ. eigenvalues -- -0.44823 -0.44310 -0.43697 -0.40145 -0.36753 Alpha occ. eigenvalues -- -0.36355 -0.35624 Alpha virt. eigenvalues -- 0.02628 0.03433 0.03654 0.04274 0.05299 Alpha virt. eigenvalues -- 0.05524 0.05830 0.06380 0.06867 0.07733 Alpha virt. eigenvalues -- 0.08268 0.09446 0.10612 0.11017 0.11318 Alpha virt. eigenvalues -- 0.11578 0.11786 0.12375 0.12716 0.13271 Alpha virt. eigenvalues -- 0.13390 0.14256 0.14409 0.14961 0.15153 Alpha virt. eigenvalues -- 0.15237 0.15780 0.16248 0.16597 0.17312 Alpha virt. eigenvalues -- 0.18026 0.18638 0.19627 0.19825 0.20400 Alpha virt. eigenvalues -- 0.21173 0.22198 0.22590 0.22885 0.23313 Alpha virt. eigenvalues -- 0.23472 0.24394 0.24993 0.25389 0.25443 Alpha virt. eigenvalues -- 0.25785 0.26483 0.27085 0.27222 0.27573 Alpha virt. eigenvalues -- 0.28377 0.28581 0.28813 0.29659 0.30074 Alpha virt. eigenvalues -- 0.30689 0.31189 0.31520 0.32291 0.33110 Alpha virt. eigenvalues -- 0.33552 0.33688 0.34365 0.35114 0.35418 Alpha virt. eigenvalues -- 0.36288 0.36483 0.37799 0.37846 0.38142 Alpha virt. eigenvalues -- 0.38652 0.39157 0.39696 0.39969 0.40132 Alpha virt. eigenvalues -- 0.41080 0.41452 0.41529 0.42136 0.42314 Alpha virt. eigenvalues -- 0.43125 0.43423 0.43942 0.44273 0.44535 Alpha virt. eigenvalues -- 0.45136 0.45568 0.45756 0.46394 0.46850 Alpha virt. eigenvalues -- 0.47140 0.47974 0.48117 0.48514 0.49463 Alpha virt. eigenvalues -- 0.49921 0.51001 0.51349 0.52273 0.53177 Alpha virt. eigenvalues -- 0.53208 0.53819 0.54112 0.54787 0.55146 Alpha virt. eigenvalues -- 0.56323 0.57053 0.57419 0.58138 0.59082 Alpha virt. eigenvalues -- 0.59860 0.60437 0.60866 0.61477 0.61602 Alpha virt. eigenvalues -- 0.62107 0.62959 0.63329 0.64697 0.65098 Alpha virt. eigenvalues -- 0.66815 0.67022 0.67161 0.67570 0.69315 Alpha virt. eigenvalues -- 0.69764 0.70399 0.70934 0.72387 0.73003 Alpha virt. eigenvalues -- 0.74075 0.74811 0.75297 0.75704 0.76340 Alpha virt. eigenvalues -- 0.77083 0.77529 0.78845 0.79446 0.80277 Alpha virt. eigenvalues -- 0.80525 0.81011 0.81339 0.82303 0.82735 Alpha virt. eigenvalues -- 0.83017 0.83908 0.84478 0.85531 0.85715 Alpha virt. eigenvalues -- 0.86498 0.86991 0.87498 0.88313 0.88909 Alpha virt. eigenvalues -- 0.89125 0.90224 0.90952 0.91625 0.91905 Alpha virt. eigenvalues -- 0.92970 0.93350 0.93788 0.94372 0.95130 Alpha virt. eigenvalues -- 0.95600 0.96214 0.96660 0.96992 0.97707 Alpha virt. eigenvalues -- 0.98926 0.99361 0.99734 1.00359 1.00967 Alpha virt. eigenvalues -- 1.01701 1.01920 1.02450 1.02889 1.03512 Alpha virt. eigenvalues -- 1.04804 1.05591 1.06099 1.06765 1.07124 Alpha virt. eigenvalues -- 1.08043 1.08911 1.09227 1.09672 1.10015 Alpha virt. eigenvalues -- 1.11132 1.12091 1.12409 1.13256 1.14015 Alpha virt. eigenvalues -- 1.15393 1.15704 1.16606 1.17667 1.17772 Alpha virt. eigenvalues -- 1.18385 1.19593 1.20362 1.20945 1.21296 Alpha virt. eigenvalues -- 1.21625 1.22189 1.23972 1.24599 1.25457 Alpha virt. eigenvalues -- 1.26875 1.28425 1.28892 1.29605 1.30803 Alpha virt. eigenvalues -- 1.31295 1.31635 1.32583 1.33703 1.34185 Alpha virt. eigenvalues -- 1.35285 1.35931 1.36185 1.37593 1.38532 Alpha virt. eigenvalues -- 1.39297 1.39939 1.41136 1.41413 1.41960 Alpha virt. eigenvalues -- 1.42863 1.43486 1.43993 1.44524 1.45992 Alpha virt. eigenvalues -- 1.47853 1.48088 1.48691 1.49194 1.49960 Alpha virt. eigenvalues -- 1.51022 1.52354 1.53007 1.53676 1.54321 Alpha virt. eigenvalues -- 1.54530 1.56147 1.56633 1.57286 1.57789 Alpha virt. eigenvalues -- 1.58168 1.58424 1.59457 1.60024 1.60807 Alpha virt. eigenvalues -- 1.61777 1.62140 1.62644 1.63294 1.64253 Alpha virt. eigenvalues -- 1.64794 1.65689 1.67476 1.68274 1.68672 Alpha virt. eigenvalues -- 1.69282 1.69475 1.70346 1.71806 1.72406 Alpha virt. eigenvalues -- 1.73069 1.73978 1.74467 1.75098 1.75529 Alpha virt. eigenvalues -- 1.76947 1.77744 1.79157 1.80343 1.81230 Alpha virt. eigenvalues -- 1.81726 1.82838 1.83684 1.83839 1.85283 Alpha virt. eigenvalues -- 1.86415 1.88090 1.88550 1.88897 1.89905 Alpha virt. eigenvalues -- 1.91241 1.91621 1.92557 1.93060 1.94660 Alpha virt. eigenvalues -- 1.95942 1.96704 1.98415 1.99270 1.99985 Alpha virt. eigenvalues -- 2.00672 2.02450 2.03162 2.03551 2.04934 Alpha virt. eigenvalues -- 2.07536 2.08098 2.08594 2.09271 2.10184 Alpha virt. eigenvalues -- 2.11544 2.12240 2.12732 2.13035 2.14433 Alpha virt. eigenvalues -- 2.15106 2.15765 2.16189 2.17115 2.18875 Alpha virt. eigenvalues -- 2.20393 2.20535 2.22075 2.23043 2.24586 Alpha virt. eigenvalues -- 2.24948 2.26134 2.27824 2.29569 2.30170 Alpha virt. eigenvalues -- 2.32256 2.33082 2.33934 2.34626 2.35684 Alpha virt. eigenvalues -- 2.36386 2.37339 2.39112 2.40420 2.41344 Alpha virt. eigenvalues -- 2.41678 2.44279 2.46814 2.47211 2.48507 Alpha virt. eigenvalues -- 2.49262 2.51378 2.52084 2.53596 2.55473 Alpha virt. eigenvalues -- 2.55861 2.59425 2.60664 2.62089 2.62796 Alpha virt. eigenvalues -- 2.66133 2.67660 2.70474 2.71972 2.72104 Alpha virt. eigenvalues -- 2.74212 2.74510 2.76140 2.76647 2.78838 Alpha virt. eigenvalues -- 2.80236 2.84509 2.85258 2.86405 2.86668 Alpha virt. eigenvalues -- 2.87962 2.93532 2.94138 2.97256 2.98369 Alpha virt. eigenvalues -- 3.00594 3.01849 3.03371 3.04587 3.08115 Alpha virt. eigenvalues -- 3.12355 3.13940 3.16082 3.18164 3.21566 Alpha virt. eigenvalues -- 3.22654 3.22971 3.25453 3.27182 3.28269 Alpha virt. eigenvalues -- 3.29711 3.31014 3.31796 3.33115 3.35673 Alpha virt. eigenvalues -- 3.37350 3.37471 3.38891 3.40239 3.43272 Alpha virt. eigenvalues -- 3.44083 3.45725 3.46004 3.47453 3.48988 Alpha virt. eigenvalues -- 3.49905 3.50865 3.53046 3.53534 3.54351 Alpha virt. eigenvalues -- 3.55101 3.56873 3.57725 3.60039 3.61960 Alpha virt. eigenvalues -- 3.63830 3.64129 3.65417 3.67064 3.67240 Alpha virt. eigenvalues -- 3.68348 3.70029 3.71092 3.71661 3.73743 Alpha virt. eigenvalues -- 3.73982 3.76229 3.77207 3.78302 3.79177 Alpha virt. eigenvalues -- 3.81879 3.82576 3.83717 3.85097 3.86401 Alpha virt. eigenvalues -- 3.87510 3.88442 3.90614 3.91661 3.93667 Alpha virt. eigenvalues -- 3.93997 3.96652 3.98449 3.99382 4.01465 Alpha virt. eigenvalues -- 4.01603 4.02646 4.03823 4.04766 4.05974 Alpha virt. eigenvalues -- 4.07475 4.08149 4.09902 4.11539 4.12585 Alpha virt. eigenvalues -- 4.15266 4.15992 4.17125 4.18274 4.19332 Alpha virt. eigenvalues -- 4.20723 4.22525 4.23027 4.24125 4.26899 Alpha virt. eigenvalues -- 4.29438 4.31122 4.32555 4.33727 4.34764 Alpha virt. eigenvalues -- 4.36532 4.37431 4.37973 4.40341 4.41483 Alpha virt. eigenvalues -- 4.43041 4.46447 4.46862 4.47954 4.49869 Alpha virt. eigenvalues -- 4.51559 4.52735 4.53922 4.54973 4.57014 Alpha virt. eigenvalues -- 4.58545 4.59636 4.61083 4.62209 4.63621 Alpha virt. eigenvalues -- 4.65034 4.65623 4.66409 4.67048 4.69818 Alpha virt. eigenvalues -- 4.72365 4.73894 4.75627 4.77346 4.79100 Alpha virt. eigenvalues -- 4.80933 4.82597 4.85596 4.87042 4.88539 Alpha virt. eigenvalues -- 4.91774 4.92078 4.93856 4.96272 4.97143 Alpha virt. eigenvalues -- 4.97427 4.99706 5.02374 5.02959 5.04648 Alpha virt. eigenvalues -- 5.06776 5.08383 5.10231 5.11379 5.12802 Alpha virt. eigenvalues -- 5.13510 5.15071 5.17185 5.19980 5.20373 Alpha virt. eigenvalues -- 5.20973 5.22131 5.23414 5.24033 5.26487 Alpha virt. eigenvalues -- 5.28662 5.30056 5.33282 5.33807 5.34790 Alpha virt. eigenvalues -- 5.38936 5.40113 5.43534 5.44860 5.46435 Alpha virt. eigenvalues -- 5.50844 5.53154 5.54181 5.56856 5.59902 Alpha virt. eigenvalues -- 5.61084 5.66044 5.67766 5.68530 5.69121 Alpha virt. eigenvalues -- 5.74541 5.79568 5.83460 5.85256 5.88448 Alpha virt. eigenvalues -- 5.89228 5.92217 5.94199 5.95720 5.96362 Alpha virt. eigenvalues -- 6.00016 6.00611 6.03373 6.07064 6.10203 Alpha virt. eigenvalues -- 6.18303 6.20262 6.21477 6.24884 6.27689 Alpha virt. eigenvalues -- 6.28984 6.31253 6.33178 6.42245 6.42480 Alpha virt. eigenvalues -- 6.45680 6.47643 6.49405 6.51377 6.54432 Alpha virt. eigenvalues -- 6.56249 6.58959 6.61039 6.61397 6.64748 Alpha virt. eigenvalues -- 6.65574 6.69116 6.70304 6.72226 6.77197 Alpha virt. eigenvalues -- 6.77368 6.79346 6.81689 6.89105 6.91368 Alpha virt. eigenvalues -- 6.92515 6.94449 6.96962 6.99113 7.01596 Alpha virt. eigenvalues -- 7.03078 7.09871 7.11843 7.15134 7.18387 Alpha virt. eigenvalues -- 7.21761 7.26020 7.27730 7.31470 7.35934 Alpha virt. eigenvalues -- 7.38225 7.46199 7.47689 7.58065 7.76108 Alpha virt. eigenvalues -- 7.80311 7.86922 7.96690 8.21410 8.31846 Alpha virt. eigenvalues -- 8.37859 13.45959 15.03891 15.09127 15.56662 Alpha virt. eigenvalues -- 17.35020 17.63323 17.64185 18.13936 19.04533 Beta occ. eigenvalues -- -19.35972 -19.32190 -19.31946 -19.30067 -10.35564 Beta occ. eigenvalues -- -10.35535 -10.30145 -10.29054 -10.28789 -1.27541 Beta occ. eigenvalues -- -1.24648 -1.03305 -0.96497 -0.88463 -0.84066 Beta occ. eigenvalues -- -0.80565 -0.71952 -0.68189 -0.65003 -0.60527 Beta occ. eigenvalues -- -0.58376 -0.57865 -0.56348 -0.54858 -0.51771 Beta occ. eigenvalues -- -0.50489 -0.49150 -0.48805 -0.47997 -0.47600 Beta occ. eigenvalues -- -0.44677 -0.43846 -0.42178 -0.40136 -0.36364 Beta occ. eigenvalues -- -0.34440 Beta virt. eigenvalues -- -0.02716 0.02631 0.03430 0.03667 0.04305 Beta virt. eigenvalues -- 0.05303 0.05576 0.05831 0.06442 0.06928 Beta virt. eigenvalues -- 0.07775 0.08288 0.09475 0.10623 0.11030 Beta virt. eigenvalues -- 0.11344 0.11620 0.11855 0.12388 0.12727 Beta virt. eigenvalues -- 0.13289 0.13463 0.14404 0.14432 0.14962 Beta virt. eigenvalues -- 0.15284 0.15432 0.15795 0.16320 0.16721 Beta virt. eigenvalues -- 0.17329 0.18042 0.18671 0.19669 0.19850 Beta virt. eigenvalues -- 0.20512 0.21446 0.22301 0.22728 0.22962 Beta virt. eigenvalues -- 0.23365 0.23816 0.24675 0.25061 0.25463 Beta virt. eigenvalues -- 0.25479 0.25927 0.26586 0.27153 0.27351 Beta virt. eigenvalues -- 0.27746 0.28450 0.28719 0.29078 0.29875 Beta virt. eigenvalues -- 0.30131 0.30758 0.31261 0.31560 0.32375 Beta virt. eigenvalues -- 0.33141 0.33569 0.33737 0.34418 0.35162 Beta virt. eigenvalues -- 0.35464 0.36353 0.36514 0.37813 0.37901 Beta virt. eigenvalues -- 0.38153 0.38702 0.39162 0.39708 0.39976 Beta virt. eigenvalues -- 0.40169 0.41144 0.41483 0.41588 0.42166 Beta virt. eigenvalues -- 0.42340 0.43134 0.43448 0.44028 0.44282 Beta virt. eigenvalues -- 0.44570 0.45154 0.45605 0.45790 0.46405 Beta virt. eigenvalues -- 0.46873 0.47161 0.47993 0.48135 0.48556 Beta virt. eigenvalues -- 0.49480 0.49995 0.51003 0.51365 0.52293 Beta virt. eigenvalues -- 0.53185 0.53240 0.53842 0.54145 0.54830 Beta virt. eigenvalues -- 0.55172 0.56393 0.57088 0.57479 0.58169 Beta virt. eigenvalues -- 0.59114 0.59897 0.60479 0.60876 0.61571 Beta virt. eigenvalues -- 0.61646 0.62198 0.62988 0.63410 0.64755 Beta virt. eigenvalues -- 0.65171 0.66869 0.67043 0.67187 0.67624 Beta virt. eigenvalues -- 0.69387 0.69777 0.70431 0.71046 0.72421 Beta virt. eigenvalues -- 0.73106 0.74123 0.74887 0.75400 0.75776 Beta virt. eigenvalues -- 0.76431 0.77103 0.77576 0.78872 0.79478 Beta virt. eigenvalues -- 0.80375 0.80852 0.81183 0.81427 0.82320 Beta virt. eigenvalues -- 0.83161 0.83412 0.83991 0.84528 0.85544 Beta virt. eigenvalues -- 0.85797 0.86515 0.87048 0.87575 0.88424 Beta virt. eigenvalues -- 0.88991 0.89177 0.90259 0.90970 0.91648 Beta virt. eigenvalues -- 0.91999 0.93038 0.93394 0.93900 0.94390 Beta virt. eigenvalues -- 0.95163 0.95669 0.96307 0.96727 0.97024 Beta virt. eigenvalues -- 0.97838 0.98971 0.99481 0.99761 1.00458 Beta virt. eigenvalues -- 1.01031 1.01768 1.02050 1.02565 1.02944 Beta virt. eigenvalues -- 1.03621 1.04835 1.05637 1.06269 1.06864 Beta virt. eigenvalues -- 1.07242 1.08085 1.09056 1.09277 1.09772 Beta virt. eigenvalues -- 1.10026 1.11206 1.12149 1.12436 1.13278 Beta virt. eigenvalues -- 1.14107 1.15423 1.15727 1.16665 1.17696 Beta virt. eigenvalues -- 1.17779 1.18509 1.19640 1.20375 1.21036 Beta virt. eigenvalues -- 1.21301 1.21668 1.22225 1.24026 1.24627 Beta virt. eigenvalues -- 1.25474 1.26959 1.28439 1.29165 1.29636 Beta virt. eigenvalues -- 1.30828 1.31554 1.31651 1.32626 1.33757 Beta virt. eigenvalues -- 1.34221 1.35359 1.35978 1.36311 1.37654 Beta virt. eigenvalues -- 1.38581 1.39325 1.40085 1.41235 1.41445 Beta virt. eigenvalues -- 1.42000 1.42910 1.43564 1.44056 1.44641 Beta virt. eigenvalues -- 1.46336 1.47916 1.48204 1.48757 1.49270 Beta virt. eigenvalues -- 1.50023 1.51143 1.52432 1.53104 1.53711 Beta virt. eigenvalues -- 1.54363 1.54635 1.56221 1.56698 1.57340 Beta virt. eigenvalues -- 1.57819 1.58176 1.58532 1.59541 1.60046 Beta virt. eigenvalues -- 1.60853 1.61836 1.62217 1.62703 1.63343 Beta virt. eigenvalues -- 1.64285 1.64866 1.65745 1.67519 1.68391 Beta virt. eigenvalues -- 1.68702 1.69382 1.69543 1.70405 1.71858 Beta virt. eigenvalues -- 1.72491 1.73128 1.74011 1.74582 1.75131 Beta virt. eigenvalues -- 1.75565 1.76982 1.77797 1.79217 1.80507 Beta virt. eigenvalues -- 1.81293 1.81816 1.82907 1.83698 1.83958 Beta virt. eigenvalues -- 1.85338 1.86438 1.88132 1.88636 1.89033 Beta virt. eigenvalues -- 1.90004 1.91371 1.91727 1.92632 1.93164 Beta virt. eigenvalues -- 1.94753 1.96039 1.96995 1.98491 1.99436 Beta virt. eigenvalues -- 2.00158 2.01095 2.02583 2.03217 2.03656 Beta virt. eigenvalues -- 2.05507 2.08031 2.08475 2.08830 2.09458 Beta virt. eigenvalues -- 2.10589 2.11995 2.12463 2.12811 2.13325 Beta virt. eigenvalues -- 2.14738 2.15548 2.15996 2.16910 2.17295 Beta virt. eigenvalues -- 2.18955 2.20721 2.20989 2.22394 2.23274 Beta virt. eigenvalues -- 2.24973 2.25445 2.26457 2.28435 2.29921 Beta virt. eigenvalues -- 2.30410 2.32376 2.33244 2.34273 2.34860 Beta virt. eigenvalues -- 2.36049 2.36564 2.37634 2.39318 2.40779 Beta virt. eigenvalues -- 2.41462 2.41947 2.44497 2.47056 2.47426 Beta virt. eigenvalues -- 2.48596 2.49342 2.51512 2.52251 2.53829 Beta virt. eigenvalues -- 2.55696 2.55998 2.59579 2.60882 2.62444 Beta virt. eigenvalues -- 2.63097 2.66379 2.67795 2.70845 2.72206 Beta virt. eigenvalues -- 2.72461 2.74351 2.74665 2.76507 2.76891 Beta virt. eigenvalues -- 2.78958 2.80452 2.84868 2.85501 2.86562 Beta virt. eigenvalues -- 2.86891 2.88165 2.93679 2.94195 2.97437 Beta virt. eigenvalues -- 2.98560 3.01021 3.02214 3.03759 3.04804 Beta virt. eigenvalues -- 3.08435 3.12409 3.14113 3.16128 3.18218 Beta virt. eigenvalues -- 3.21837 3.22737 3.23197 3.25727 3.27859 Beta virt. eigenvalues -- 3.28739 3.29944 3.31428 3.31962 3.33255 Beta virt. eigenvalues -- 3.35760 3.37403 3.37563 3.39205 3.40451 Beta virt. eigenvalues -- 3.43446 3.44133 3.45813 3.46032 3.47514 Beta virt. eigenvalues -- 3.49247 3.50003 3.50929 3.53197 3.53578 Beta virt. eigenvalues -- 3.54409 3.55232 3.56964 3.57802 3.60129 Beta virt. eigenvalues -- 3.61983 3.63880 3.64152 3.65463 3.67122 Beta virt. eigenvalues -- 3.67289 3.68399 3.70074 3.71153 3.71694 Beta virt. eigenvalues -- 3.73785 3.74011 3.76273 3.77247 3.78334 Beta virt. eigenvalues -- 3.79203 3.81919 3.82601 3.83774 3.85142 Beta virt. eigenvalues -- 3.86442 3.87560 3.88583 3.90783 3.91711 Beta virt. eigenvalues -- 3.93722 3.94076 3.96710 3.98565 3.99501 Beta virt. eigenvalues -- 4.01599 4.01676 4.02714 4.03865 4.04830 Beta virt. eigenvalues -- 4.06048 4.07529 4.08218 4.09955 4.11603 Beta virt. eigenvalues -- 4.12665 4.15288 4.16129 4.17203 4.18411 Beta virt. eigenvalues -- 4.19379 4.20904 4.22645 4.23133 4.24283 Beta virt. eigenvalues -- 4.27098 4.29586 4.31236 4.32720 4.33883 Beta virt. eigenvalues -- 4.34819 4.36910 4.37627 4.38125 4.41414 Beta virt. eigenvalues -- 4.42403 4.43123 4.46562 4.47151 4.48348 Beta virt. eigenvalues -- 4.49959 4.51724 4.52816 4.54024 4.55175 Beta virt. eigenvalues -- 4.57307 4.58618 4.60052 4.61588 4.62231 Beta virt. eigenvalues -- 4.63961 4.65254 4.65718 4.66536 4.67290 Beta virt. eigenvalues -- 4.69996 4.72982 4.74111 4.75997 4.77651 Beta virt. eigenvalues -- 4.79788 4.81145 4.82886 4.85668 4.87180 Beta virt. eigenvalues -- 4.88670 4.91891 4.92186 4.93976 4.96386 Beta virt. eigenvalues -- 4.97285 4.97484 4.99787 5.02437 5.03021 Beta virt. eigenvalues -- 5.04733 5.06909 5.08449 5.10344 5.11451 Beta virt. eigenvalues -- 5.12842 5.13602 5.15106 5.17212 5.20048 Beta virt. eigenvalues -- 5.20412 5.21030 5.22174 5.23493 5.24118 Beta virt. eigenvalues -- 5.26514 5.28691 5.30101 5.33312 5.33842 Beta virt. eigenvalues -- 5.34853 5.38974 5.40186 5.43575 5.44903 Beta virt. eigenvalues -- 5.46528 5.50896 5.53279 5.54235 5.56959 Beta virt. eigenvalues -- 5.60008 5.61163 5.66118 5.67879 5.68592 Beta virt. eigenvalues -- 5.69265 5.74769 5.79708 5.83683 5.85765 Beta virt. eigenvalues -- 5.88946 5.89501 5.92362 5.94560 5.95813 Beta virt. eigenvalues -- 5.97236 6.00522 6.01618 6.03634 6.07950 Beta virt. eigenvalues -- 6.10283 6.18740 6.21164 6.24853 6.27963 Beta virt. eigenvalues -- 6.29260 6.30062 6.31582 6.33678 6.42557 Beta virt. eigenvalues -- 6.42857 6.45786 6.49280 6.49760 6.53854 Beta virt. eigenvalues -- 6.54943 6.56353 6.59118 6.61548 6.63197 Beta virt. eigenvalues -- 6.65616 6.66757 6.69949 6.71278 6.72773 Beta virt. eigenvalues -- 6.77322 6.80885 6.83080 6.85176 6.89231 Beta virt. eigenvalues -- 6.92402 6.92840 6.94819 6.99385 7.01844 Beta virt. eigenvalues -- 7.02808 7.03441 7.10027 7.11995 7.18510 Beta virt. eigenvalues -- 7.19453 7.23039 7.27108 7.29505 7.32643 Beta virt. eigenvalues -- 7.35974 7.39571 7.46320 7.50652 7.58083 Beta virt. eigenvalues -- 7.76135 7.81237 7.86983 7.97935 8.21412 Beta virt. eigenvalues -- 8.32868 8.37861 13.48857 15.04278 15.10145 Beta virt. eigenvalues -- 15.56674 17.35014 17.63339 17.64185 18.13943 Beta virt. eigenvalues -- 19.04546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385995 0.410871 0.008324 -0.003754 0.009381 0.008490 2 C 0.410871 6.270612 0.378629 0.445784 -0.325786 -0.074378 3 H 0.008324 0.378629 0.408736 -0.018351 -0.026272 -0.003629 4 H -0.003754 0.445784 -0.018351 0.374409 -0.050036 -0.013745 5 C 0.009381 -0.325786 -0.026272 -0.050036 5.681397 0.377272 6 H 0.008490 -0.074378 -0.003629 -0.013745 0.377272 0.596109 7 C -0.004923 0.065028 -0.009994 0.000512 -0.247930 -0.030647 8 H -0.006477 -0.042950 -0.029947 0.000435 -0.009490 0.020889 9 H -0.022009 -0.002433 -0.005552 0.002789 -0.039047 -0.049037 10 C -0.006010 -0.003161 0.011015 0.001254 0.012739 -0.018517 11 H -0.000233 0.008396 0.001743 0.000770 0.008909 -0.015782 12 C 0.000833 -0.002330 -0.000247 -0.000313 -0.027478 -0.009406 13 H -0.000308 0.002290 0.000321 0.000216 0.006715 -0.001130 14 H 0.000321 -0.001477 -0.000779 -0.000470 -0.014550 -0.004930 15 H -0.000008 -0.001366 -0.000023 -0.000094 -0.007372 0.004882 16 O -0.004008 0.060346 0.027018 -0.004287 -0.118867 -0.016928 17 O -0.001814 -0.021902 -0.000946 -0.012923 -0.030396 -0.029499 18 H -0.002459 0.010697 0.001377 0.005945 -0.023187 0.009385 19 O 0.000142 0.000491 -0.000071 -0.000433 -0.002227 0.006488 20 O 0.000828 0.003165 0.000397 0.000238 -0.016819 -0.000924 7 8 9 10 11 12 1 H -0.004923 -0.006477 -0.022009 -0.006010 -0.000233 0.000833 2 C 0.065028 -0.042950 -0.002433 -0.003161 0.008396 -0.002330 3 H -0.009994 -0.029947 -0.005552 0.011015 0.001743 -0.000247 4 H 0.000512 0.000435 0.002789 0.001254 0.000770 -0.000313 5 C -0.247930 -0.009490 -0.039047 0.012739 0.008909 -0.027478 6 H -0.030647 0.020889 -0.049037 -0.018517 -0.015782 -0.009406 7 C 6.085070 0.438056 0.267839 -0.152394 -0.052131 0.086895 8 H 0.438056 0.594222 -0.061125 -0.102539 -0.043614 0.027420 9 H 0.267839 -0.061125 0.671182 -0.027104 0.016950 -0.042699 10 C -0.152394 -0.102539 -0.027104 5.963222 0.281431 -0.208441 11 H -0.052131 -0.043614 0.016950 0.281431 0.631747 -0.099093 12 C 0.086895 0.027420 -0.042699 -0.208441 -0.099093 6.064136 13 H -0.028045 0.001264 -0.020728 0.016569 0.004660 0.373438 14 H 0.008932 0.004036 0.009551 -0.008359 0.000444 0.324627 15 H 0.014384 0.004048 -0.009874 -0.061284 -0.048631 0.491789 16 O 0.048491 -0.012766 -0.000550 -0.021275 -0.023534 0.010719 17 O 0.009798 -0.005049 0.003578 -0.021597 0.002638 -0.001143 18 H -0.003587 -0.000755 0.001366 0.003357 0.000472 -0.000174 19 O 0.055478 0.006053 -0.020235 -0.075320 -0.077349 0.022281 20 O 0.033646 -0.011749 -0.020462 -0.089865 0.056572 -0.009065 13 14 15 16 17 18 1 H -0.000308 0.000321 -0.000008 -0.004008 -0.001814 -0.002459 2 C 0.002290 -0.001477 -0.001366 0.060346 -0.021902 0.010697 3 H 0.000321 -0.000779 -0.000023 0.027018 -0.000946 0.001377 4 H 0.000216 -0.000470 -0.000094 -0.004287 -0.012923 0.005945 5 C 0.006715 -0.014550 -0.007372 -0.118867 -0.030396 -0.023187 6 H -0.001130 -0.004930 0.004882 -0.016928 -0.029499 0.009385 7 C -0.028045 0.008932 0.014384 0.048491 0.009798 -0.003587 8 H 0.001264 0.004036 0.004048 -0.012766 -0.005049 -0.000755 9 H -0.020728 0.009551 -0.009874 -0.000550 0.003578 0.001366 10 C 0.016569 -0.008359 -0.061284 -0.021275 -0.021597 0.003357 11 H 0.004660 0.000444 -0.048631 -0.023534 0.002638 0.000472 12 C 0.373438 0.324627 0.491789 0.010719 -0.001143 -0.000174 13 H 0.418055 -0.033186 -0.008932 -0.003390 -0.000780 -0.000067 14 H -0.033186 0.382404 -0.023587 0.013015 0.005248 -0.000547 15 H -0.008932 -0.023587 0.477041 0.000399 0.000553 -0.000021 16 O -0.003390 0.013015 0.000399 8.702068 -0.238608 0.050658 17 O -0.000780 0.005248 0.000553 -0.238608 8.505703 0.158923 18 H -0.000067 -0.000547 -0.000021 0.050658 0.158923 0.618905 19 O 0.003012 -0.005512 0.033154 0.005977 0.000358 -0.000032 20 O -0.002630 -0.000255 -0.005113 -0.001060 -0.000086 0.000001 19 20 1 H 0.000142 0.000828 2 C 0.000491 0.003165 3 H -0.000071 0.000397 4 H -0.000433 0.000238 5 C -0.002227 -0.016819 6 H 0.006488 -0.000924 7 C 0.055478 0.033646 8 H 0.006053 -0.011749 9 H -0.020235 -0.020462 10 C -0.075320 -0.089865 11 H -0.077349 0.056572 12 C 0.022281 -0.009065 13 H 0.003012 -0.002630 14 H -0.005512 -0.000255 15 H 0.033154 -0.005113 16 O 0.005977 -0.001060 17 O 0.000358 -0.000086 18 H -0.000032 0.000001 19 O 8.594651 -0.288217 20 O -0.288217 8.732752 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004216 -0.001500 -0.000021 -0.001337 0.006360 0.002654 2 C -0.001500 0.003095 0.000210 0.001325 -0.002910 -0.000675 3 H -0.000021 0.000210 -0.000267 0.000101 0.001005 -0.000129 4 H -0.001337 0.001325 0.000101 0.000916 -0.004091 -0.000583 5 C 0.006360 -0.002910 0.001005 -0.004091 -0.023475 0.008094 6 H 0.002654 -0.000675 -0.000129 -0.000583 0.008094 0.015704 7 C -0.003300 0.007167 0.000726 0.003057 0.021917 -0.007257 8 H -0.002997 -0.002786 -0.001320 0.000700 0.004496 -0.006069 9 H -0.004216 -0.003608 -0.000463 0.000537 -0.007396 -0.007844 10 C 0.000732 0.000289 -0.000092 -0.000503 -0.004329 0.003164 11 H 0.000180 0.000092 0.000142 -0.000158 -0.003844 0.001160 12 C -0.000658 -0.000027 -0.000009 0.000195 -0.001596 -0.003531 13 H 0.000066 -0.000026 0.000037 -0.000050 -0.001066 -0.000749 14 H -0.000360 -0.000641 -0.000084 0.000109 0.002165 -0.003805 15 H 0.000024 0.000219 -0.000011 0.000029 0.000846 0.000579 16 O -0.000057 0.000294 -0.000085 0.000233 0.001801 -0.000180 17 O -0.000050 0.000150 0.000054 0.000154 0.001362 0.000400 18 H -0.000034 0.000049 0.000035 -0.000067 -0.000403 -0.000186 19 O -0.000392 -0.001144 -0.000209 0.000060 0.002025 -0.000471 20 O 0.000213 0.001134 0.000177 0.000018 0.000815 0.000295 7 8 9 10 11 12 1 H -0.003300 -0.002997 -0.004216 0.000732 0.000180 -0.000658 2 C 0.007167 -0.002786 -0.003608 0.000289 0.000092 -0.000027 3 H 0.000726 -0.001320 -0.000463 -0.000092 0.000142 -0.000009 4 H 0.003057 0.000700 0.000537 -0.000503 -0.000158 0.000195 5 C 0.021917 0.004496 -0.007396 -0.004329 -0.003844 -0.001596 6 H -0.007257 -0.006069 -0.007844 0.003164 0.001160 -0.003531 7 C 0.061179 -0.035872 -0.042438 0.014591 0.003201 -0.002305 8 H -0.035872 0.020364 0.020712 0.001276 0.001013 0.001099 9 H -0.042438 0.020712 0.043630 -0.007803 -0.001847 0.002880 10 C 0.014591 0.001276 -0.007803 -0.013424 0.008746 -0.007008 11 H 0.003201 0.001013 -0.001847 0.008746 -0.001036 -0.001536 12 C -0.002305 0.001099 0.002880 -0.007008 -0.001536 0.011379 13 H 0.001635 0.000329 0.000631 -0.000124 -0.000026 0.001043 14 H -0.007931 0.001194 0.004240 0.007302 0.000101 -0.002891 15 H 0.003867 -0.000450 -0.001770 -0.010106 0.000738 0.002985 16 O -0.000401 -0.001352 -0.001431 0.001060 -0.000163 0.000334 17 O -0.001432 -0.000335 -0.000165 0.000493 0.000226 -0.000339 18 H 0.000329 0.000150 0.000094 -0.000034 -0.000051 0.000041 19 O -0.017882 0.003930 0.025000 -0.029997 -0.002355 0.007880 20 O 0.009754 -0.005188 -0.015518 0.022722 -0.005624 -0.002696 13 14 15 16 17 18 1 H 0.000066 -0.000360 0.000024 -0.000057 -0.000050 -0.000034 2 C -0.000026 -0.000641 0.000219 0.000294 0.000150 0.000049 3 H 0.000037 -0.000084 -0.000011 -0.000085 0.000054 0.000035 4 H -0.000050 0.000109 0.000029 0.000233 0.000154 -0.000067 5 C -0.001066 0.002165 0.000846 0.001801 0.001362 -0.000403 6 H -0.000749 -0.003805 0.000579 -0.000180 0.000400 -0.000186 7 C 0.001635 -0.007931 0.003867 -0.000401 -0.001432 0.000329 8 H 0.000329 0.001194 -0.000450 -0.001352 -0.000335 0.000150 9 H 0.000631 0.004240 -0.001770 -0.001431 -0.000165 0.000094 10 C -0.000124 0.007302 -0.010106 0.001060 0.000493 -0.000034 11 H -0.000026 0.000101 0.000738 -0.000163 0.000226 -0.000051 12 C 0.001043 -0.002891 0.002985 0.000334 -0.000339 0.000041 13 H -0.004356 0.005218 -0.003140 0.000365 0.000018 -0.000004 14 H 0.005218 0.000370 -0.002990 -0.000828 -0.000317 0.000080 15 H -0.003140 -0.002990 0.006190 0.000289 0.000025 -0.000012 16 O 0.000365 -0.000828 0.000289 -0.000247 0.000294 0.000015 17 O 0.000018 -0.000317 0.000025 0.000294 -0.000562 0.000104 18 H -0.000004 0.000080 -0.000012 0.000015 0.000104 -0.000093 19 O -0.000696 -0.001411 0.003200 -0.000339 -0.000029 -0.000005 20 O 0.000004 0.000213 -0.000059 0.000114 0.000007 -0.000002 19 20 1 H -0.000392 0.000213 2 C -0.001144 0.001134 3 H -0.000209 0.000177 4 H 0.000060 0.000018 5 C 0.002025 0.000815 6 H -0.000471 0.000295 7 C -0.017882 0.009754 8 H 0.003930 -0.005188 9 H 0.025000 -0.015518 10 C -0.029997 0.022722 11 H -0.002355 -0.005624 12 C 0.007880 -0.002696 13 H -0.000696 0.000004 14 H -0.001411 0.000213 15 H 0.003200 -0.000059 16 O -0.000339 0.000114 17 O -0.000029 0.000007 18 H -0.000005 -0.000002 19 O 0.468212 -0.164697 20 O -0.164697 0.863660 Mulliken charges and spin densities: 1 2 1 H 0.226819 -0.000475 2 C -1.180527 0.000709 3 H 0.258250 -0.000202 4 H 0.272053 0.000645 5 C 0.843044 0.001777 6 H 0.245038 0.000573 7 C -0.584479 0.008605 8 H 0.230037 -0.001109 9 H 0.347597 0.003225 10 C 0.506279 -0.013046 11 H 0.345632 -0.001040 12 C -1.001751 0.005241 13 H 0.272657 -0.000894 14 H 0.345072 -0.000266 15 H 0.140055 0.000453 16 O -0.473418 -0.000284 17 O -0.322056 0.000058 18 H 0.169745 0.000005 19 O -0.258691 0.290680 20 O -0.381356 0.705343 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.423406 0.000677 5 C 1.088082 0.002350 7 C -0.006845 0.010721 10 C 0.851912 -0.014085 12 C -0.243967 0.004534 16 O -0.473418 -0.000284 17 O -0.152311 0.000063 19 O -0.258691 0.290680 20 O -0.381356 0.705343 Electronic spatial extent (au): = 1556.6149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0237 Y= -0.0768 Z= 1.4638 Tot= 3.3603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7100 YY= -55.0719 ZZ= -53.5090 XY= 7.2383 XZ= 4.1792 YZ= -0.4301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9463 YY= 0.6917 ZZ= 2.2546 XY= 7.2383 XZ= 4.1792 YZ= -0.4301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.7660 YYY= 1.0783 ZZZ= -7.9947 XYY= 5.2776 XXY= 5.3548 XXZ= -10.0887 XZZ= -6.4676 YZZ= 0.7187 YYZ= -0.4556 XYZ= -3.8578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1254.3918 YYYY= -398.4697 ZZZZ= -230.4031 XXXY= 21.0096 XXXZ= 77.5535 YYYX= -9.0389 YYYZ= 2.9731 ZZZX= 16.8398 ZZZY= -5.6006 XXYY= -294.0453 XXZZ= -233.4500 YYZZ= -106.0092 XXYZ= -9.2289 YYXZ= 0.9487 ZZXY= -4.0971 N-N= 4.934673277142D+02 E-N=-2.153834790316D+03 KE= 4.950173563320D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.06684 -0.02385 -0.02229 2 C(13) 0.00106 1.19508 0.42643 0.39863 3 H(1) -0.00001 -0.04287 -0.01530 -0.01430 4 H(1) 0.00009 0.38033 0.13571 0.12687 5 C(13) -0.00032 -0.36208 -0.12920 -0.12078 6 H(1) 0.00018 0.82669 0.29498 0.27575 7 C(13) 0.00505 5.67614 2.02539 1.89336 8 H(1) -0.00016 -0.71795 -0.25618 -0.23948 9 H(1) -0.00020 -0.89251 -0.31847 -0.29771 10 C(13) -0.01027 -11.54490 -4.11951 -3.85097 11 H(1) 0.00309 13.81599 4.92989 4.60852 12 C(13) 0.00026 0.29423 0.10499 0.09815 13 H(1) -0.00011 -0.49101 -0.17520 -0.16378 14 H(1) -0.00035 -1.54986 -0.55303 -0.51698 15 H(1) -0.00010 -0.46748 -0.16681 -0.15593 16 O(17) 0.00035 -0.21255 -0.07584 -0.07090 17 O(17) -0.00004 0.02342 0.00836 0.00781 18 H(1) 0.00000 -0.00990 -0.00353 -0.00330 19 O(17) 0.04042 -24.50514 -8.74404 -8.17403 20 O(17) 0.03959 -23.99989 -8.56376 -8.00550 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001221 -0.000828 -0.000393 2 Atom 0.002345 -0.000944 -0.001401 3 Atom 0.001869 -0.000728 -0.001141 4 Atom 0.001293 -0.000656 -0.000637 5 Atom 0.004237 -0.002338 -0.001899 6 Atom 0.002148 -0.001225 -0.000923 7 Atom 0.011711 0.003333 -0.015044 8 Atom 0.012720 -0.005862 -0.006858 9 Atom 0.003278 -0.004354 0.001077 10 Atom 0.012381 -0.002690 -0.009690 11 Atom 0.007880 0.000251 -0.008131 12 Atom -0.000679 0.001401 -0.000722 13 Atom -0.001902 -0.000337 0.002239 14 Atom 0.000477 0.001074 -0.001551 15 Atom -0.004039 0.006971 -0.002932 16 Atom 0.002830 -0.001215 -0.001615 17 Atom 0.001660 -0.000784 -0.000876 18 Atom 0.001144 -0.000556 -0.000588 19 Atom -0.528306 0.645486 -0.117180 20 Atom -0.989626 1.177590 -0.187964 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000665 -0.001145 -0.000403 2 Atom 0.001412 -0.001193 -0.000421 3 Atom 0.001049 -0.000324 0.000024 4 Atom 0.000107 -0.000428 -0.000039 5 Atom 0.000125 -0.001147 0.000257 6 Atom -0.001160 -0.001655 0.000522 7 Atom 0.016517 -0.002866 0.002800 8 Atom 0.005453 -0.003011 0.001121 9 Atom 0.002626 -0.007176 -0.002942 10 Atom -0.009731 -0.003874 0.004184 11 Atom -0.013295 0.005077 -0.002166 12 Atom -0.006187 -0.005146 0.005226 13 Atom -0.002692 -0.003672 0.004625 14 Atom -0.003232 -0.001578 0.001585 15 Atom -0.002920 -0.001289 0.004700 16 Atom -0.001124 0.000293 -0.000266 17 Atom -0.000737 -0.000180 0.000131 18 Atom -0.000339 0.000214 -0.000037 19 Atom 0.595184 -0.435297 -1.059397 20 Atom 1.160478 -0.800278 -1.899039 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.570 -0.203 -0.190 0.0407 0.8266 0.5614 1 H(1) Bbb -0.0010 -0.510 -0.182 -0.170 0.5177 -0.4980 0.6957 Bcc 0.0020 1.081 0.386 0.360 0.8546 0.2623 -0.4482 Baa -0.0017 -0.235 -0.084 -0.078 0.2708 0.0278 0.9622 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 -0.3287 0.9422 0.0653 Bcc 0.0032 0.431 0.154 0.144 0.9048 0.3340 -0.2642 Baa -0.0013 -0.676 -0.241 -0.226 0.2668 -0.5538 0.7888 3 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 -0.2111 0.7650 0.6085 Bcc 0.0023 1.209 0.431 0.403 0.9404 0.3288 -0.0872 Baa -0.0007 -0.391 -0.139 -0.130 0.1899 0.2275 0.9551 4 H(1) Bbb -0.0007 -0.351 -0.125 -0.117 -0.0999 0.9722 -0.2117 Bcc 0.0014 0.742 0.265 0.247 0.9767 0.0552 -0.2073 Baa -0.0025 -0.338 -0.121 -0.113 -0.1074 0.8331 -0.5426 5 C(13) Bbb -0.0019 -0.258 -0.092 -0.086 0.1416 0.5530 0.8210 Bcc 0.0044 0.597 0.213 0.199 0.9841 0.0114 -0.1774 Baa -0.0016 -0.879 -0.314 -0.293 0.3324 -0.2206 0.9170 6 H(1) Bbb -0.0016 -0.846 -0.302 -0.282 0.3366 0.9360 0.1031 Bcc 0.0032 1.725 0.615 0.575 0.8810 -0.2744 -0.3854 Baa -0.0171 -2.298 -0.820 -0.766 0.2933 -0.3581 0.8864 7 C(13) Bbb -0.0074 -0.999 -0.357 -0.333 -0.5382 0.7045 0.4627 Bcc 0.0246 3.297 1.176 1.100 0.7902 0.6127 -0.0139 Baa -0.0091 -4.867 -1.737 -1.623 0.2638 -0.6775 0.6866 8 H(1) Bbb -0.0054 -2.882 -1.028 -0.961 -0.0890 0.6917 0.7167 Bcc 0.0145 7.749 2.765 2.585 0.9605 0.2502 -0.1221 Baa -0.0058 -3.074 -1.097 -1.025 0.2376 0.7766 0.5835 9 H(1) Bbb -0.0047 -2.512 -0.896 -0.838 0.6430 -0.5760 0.5048 Bcc 0.0105 5.586 1.993 1.863 0.7281 0.2553 -0.6362 Baa -0.0117 -1.566 -0.559 -0.522 -0.0433 -0.4601 0.8868 10 C(13) Bbb -0.0065 -0.873 -0.311 -0.291 0.4822 0.7678 0.4219 Bcc 0.0182 2.439 0.870 0.814 0.8750 -0.4459 -0.1886 Baa -0.0108 -5.768 -2.058 -1.924 -0.5611 -0.5539 0.6152 11 H(1) Bbb -0.0081 -4.347 -1.551 -1.450 0.2510 0.5943 0.7641 Bcc 0.0190 10.116 3.610 3.374 0.7888 -0.5831 0.1944 Baa -0.0062 -0.826 -0.295 -0.276 0.8258 0.4037 0.3938 12 C(13) Bbb -0.0050 -0.670 -0.239 -0.223 -0.0395 -0.6551 0.7545 Bcc 0.0111 1.496 0.534 0.499 -0.5626 0.6386 0.5251 Baa -0.0040 -2.159 -0.770 -0.720 0.8540 -0.0281 0.5195 13 H(1) Bbb -0.0038 -2.041 -0.728 -0.681 0.3040 0.8372 -0.4545 Bcc 0.0079 4.200 1.499 1.401 -0.4222 0.5461 0.7235 Baa -0.0025 -1.343 -0.479 -0.448 0.7572 0.4917 0.4300 14 H(1) Bbb -0.0023 -1.222 -0.436 -0.408 -0.1354 -0.5258 0.8397 Bcc 0.0048 2.565 0.915 0.856 -0.6390 0.6941 0.3316 Baa -0.0049 -2.619 -0.935 -0.874 0.6527 -0.1345 0.7456 15 H(1) Bbb -0.0047 -2.499 -0.892 -0.834 0.7225 0.4065 -0.5592 Bcc 0.0096 5.119 1.826 1.707 -0.2279 0.9037 0.3626 Baa -0.0018 0.128 0.046 0.043 0.0871 0.5697 0.8173 16 O(17) Bbb -0.0014 0.100 0.036 0.033 0.2486 0.7820 -0.5716 Bcc 0.0031 -0.228 -0.081 -0.076 0.9647 -0.2530 0.0735 Baa -0.0010 0.075 0.027 0.025 0.2011 0.8526 -0.4823 17 O(17) Bbb -0.0008 0.061 0.022 0.020 0.1943 0.4478 0.8727 Bcc 0.0019 -0.136 -0.049 -0.045 0.9601 -0.2692 -0.0756 Baa -0.0006 -0.332 -0.119 -0.111 0.2203 0.8696 -0.4419 18 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 -0.0205 0.4570 0.8892 Bcc 0.0012 0.659 0.235 0.220 0.9752 -0.1868 0.1185 Baa -0.8638 62.506 22.304 20.850 0.1454 0.5294 0.8358 19 O(17) Bbb -0.7769 56.213 20.058 18.751 0.9356 -0.3484 0.0579 Bcc 1.6407 -118.719 -42.362 -39.601 0.3218 0.7736 -0.5459 Baa -1.5269 110.483 39.423 36.853 -0.2709 0.6283 0.7292 20 O(17) Bbb -1.4828 107.297 38.286 35.790 0.9034 -0.0956 0.4180 Bcc 3.0097 -217.780 -77.709 -72.644 0.3324 0.7720 -0.5417 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.886330 4952,-1.8422252251,1.6952678219\C,-2.1295658825,-1.399234254,0.7294530 148\H,-2.0380599099,-2.1699549858,-0.0368084113\H,-3.1622561444,-1.056 9395784,0.7699010075\C,-1.192045515,-0.2433302077,0.4334815436\H,-1.30 52165957,0.5267632008,1.2018602915\C,0.2598125438,-0.6910031983,0.3521 748758\H,0.3544342839,-1.4924861737,-0.381841264\H,0.5384219499,-1.101 7197075,1.3251629122\C,1.2385685213,0.4161536333,-0.011788942\H,1.0829 689108,0.7429245123,-1.0379707224\C,1.2514150093,1.59249076,0.93669748 78\H,1.3712879738,1.2643801765,1.9697968948\H,0.315783096,2.1422340524 ,0.8507005384\H,2.0658977575,2.2708225569,0.6889211841\O,-1.466545341, 0.3600519134,-0.8288329958\O,-2.7019375187,1.0597874884,-0.7286561734\ H,-3.2728087131,0.5267677339,-1.2906287084\O,2.5880331362,-0.142991405 2,0.0346744255\O,2.813500933,-0.9629352923,-0.9484927807\\Version=EM64 L-G09RevD.01\State=2-A\HF=-497.8663369\S2=0.754623\S2-1=0.\S2A=0.75001 4\RMSD=8.516e-09\RMSF=5.473e-06\Dipole=-1.1918794,-0.0108086,0.5719416 \Quadrupole=-2.0804022,0.3771286,1.7032736,5.4405179,3.0432662,-0.3275 954\PG=C01 [X(C5H11O4)]\\@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 2 days 10 hours 51 minutes 14.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:14:26 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r006.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.8863304952,-1.8422252251,1.6952678219 C,0,-2.1295658825,-1.399234254,0.7294530148 H,0,-2.0380599099,-2.1699549858,-0.0368084113 H,0,-3.1622561444,-1.0569395784,0.7699010075 C,0,-1.192045515,-0.2433302077,0.4334815436 H,0,-1.3052165957,0.5267632008,1.2018602915 C,0,0.2598125438,-0.6910031983,0.3521748758 H,0,0.3544342839,-1.4924861737,-0.381841264 H,0,0.5384219499,-1.1017197075,1.3251629122 C,0,1.2385685213,0.4161536333,-0.011788942 H,0,1.0829689108,0.7429245123,-1.0379707224 C,0,1.2514150093,1.59249076,0.9366974878 H,0,1.3712879738,1.2643801765,1.9697968948 H,0,0.315783096,2.1422340524,0.8507005384 H,0,2.0658977575,2.2708225569,0.6889211841 O,0,-1.466545341,0.3600519134,-0.8288329958 O,0,-2.7019375187,1.0597874884,-0.7286561734 H,0,-3.2728087131,0.5267677339,-1.2906287084 O,0,2.5880331362,-0.1429914052,0.0346744255 O,0,2.813500933,-0.9629352923,-0.9484927807 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5175 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5215 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4258 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5219 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5111 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4615 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4233 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2999 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4569 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8496 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1526 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.1392 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4519 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7195 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.596 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.0766 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.0923 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.0871 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.7035 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.1247 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.566 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.8449 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.3563 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5169 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.5285 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.8168 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.6117 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 114.9394 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 107.9324 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.0616 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.0762 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.6656 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 111.1812 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6471 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.4007 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.7385 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7157 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0847 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.2306 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6257 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1753 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.9993 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.5344 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 179.4715 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.2131 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.2532 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 59.6839 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.2035 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.2627 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -61.3256 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 55.0117 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -61.7317 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 177.0911 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 177.2661 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 60.5228 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -60.6544 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -66.9965 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 176.2601 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 55.0829 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 70.5431 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -50.0889 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -167.4589 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -67.9872 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 58.7633 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 176.3754 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 54.6575 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -178.592 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -60.9799 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 171.3735 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -61.876 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 55.7361 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 51.435 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -68.8408 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 172.183 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 177.9552 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 57.6794 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -61.2968 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -67.4509 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 172.2733 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 53.2971 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 71.2874 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -47.2889 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -165.2741 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -111.0292 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.886330 -1.842225 1.695268 2 6 0 -2.129566 -1.399234 0.729453 3 1 0 -2.038060 -2.169955 -0.036808 4 1 0 -3.162256 -1.056940 0.769901 5 6 0 -1.192046 -0.243330 0.433482 6 1 0 -1.305217 0.526763 1.201860 7 6 0 0.259813 -0.691003 0.352175 8 1 0 0.354434 -1.492486 -0.381841 9 1 0 0.538422 -1.101720 1.325163 10 6 0 1.238569 0.416154 -0.011789 11 1 0 1.082969 0.742925 -1.037971 12 6 0 1.251415 1.592491 0.936697 13 1 0 1.371288 1.264380 1.969797 14 1 0 0.315783 2.142234 0.850701 15 1 0 2.065898 2.270823 0.688921 16 8 0 -1.466545 0.360052 -0.828833 17 8 0 -2.701938 1.059787 -0.728656 18 1 0 -3.272809 0.526768 -1.290629 19 8 0 2.588033 -0.142991 0.034674 20 8 0 2.813501 -0.962935 -0.948493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090047 0.000000 3 H 1.769327 1.090661 0.000000 4 H 1.760955 1.088692 1.775782 0.000000 5 C 2.151883 1.517451 2.156107 2.157978 0.000000 6 H 2.488624 2.147600 3.056738 2.478568 1.093736 7 C 2.781212 2.520528 2.760222 3.466837 1.521484 8 H 3.075342 2.722853 2.510386 3.726033 2.148660 9 H 2.562177 2.749826 3.103925 3.742371 2.127545 10 C 4.216552 3.897358 4.174312 4.706198 2.557551 11 H 4.792737 4.246529 4.384976 4.952762 2.883325 12 C 4.713613 4.519336 5.091597 5.150514 3.097413 13 H 4.509816 4.570478 5.238776 5.232714 3.347258 14 H 4.630174 4.305395 4.992316 4.726309 2.852812 15 H 5.792237 5.574305 6.090128 6.197915 4.123155 16 O 3.375993 2.441913 2.711986 2.727499 1.425783 17 O 3.868113 2.915558 3.369069 2.634027 2.308344 18 H 4.055863 3.016159 3.220091 2.601179 2.809837 19 O 5.066053 4.931187 5.051181 5.868704 3.802382 20 O 5.463610 5.238298 5.081900 6.218632 4.297917 6 7 8 9 10 6 H 0.000000 7 C 2.157368 0.000000 8 H 3.056128 1.090921 0.000000 9 H 2.462958 1.092253 1.760799 0.000000 10 C 2.820642 1.521916 2.135776 2.140464 0.000000 11 H 3.281311 2.160148 2.440969 3.046907 1.088136 12 C 2.782526 2.557203 3.472780 2.813900 1.511145 13 H 2.880535 2.770488 3.763576 2.589913 2.159580 14 H 2.315318 2.877307 3.838208 3.286019 2.138872 15 H 3.830047 3.485363 4.270613 3.756598 2.148317 16 O 2.043902 2.340899 2.635843 3.285783 2.826367 17 O 2.441688 3.606304 3.996973 4.403432 4.056569 18 H 3.175519 4.081811 4.249726 4.901002 4.690436 19 O 4.119258 2.412827 2.642647 2.604885 1.461457 20 O 4.879247 2.878716 2.578474 3.219434 2.293406 11 12 13 14 15 11 H 0.000000 12 C 2.156259 0.000000 13 H 3.066221 1.090560 0.000000 14 H 2.472594 1.088586 1.771185 0.000000 15 H 2.506547 1.088535 1.770890 1.762274 0.000000 16 O 2.586572 3.467465 4.086984 3.028812 4.293341 17 O 3.810721 4.322750 4.890263 3.573891 5.119413 18 H 4.368450 5.154158 5.722070 4.480292 5.955009 19 O 2.049545 2.368985 2.684374 3.324346 2.554831 20 O 2.431605 3.538963 3.944278 4.372387 3.700976 16 17 18 19 20 16 O 0.000000 17 O 1.423327 0.000000 18 H 1.871800 0.962194 0.000000 19 O 4.175920 5.478425 6.046030 0.000000 20 O 4.481452 5.878758 6.275304 1.299908 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.864594 -1.884646 1.677212 2 6 0 -2.116608 -1.436373 0.716096 3 1 0 -2.018464 -2.199315 -0.057096 4 1 0 -3.153229 -1.107034 0.763044 5 6 0 -1.194246 -0.266644 0.426890 6 1 0 -1.314038 0.495389 1.202269 7 6 0 0.262644 -0.695897 0.336737 8 1 0 0.364392 -1.489837 -0.404488 9 1 0 0.549663 -1.111531 1.305182 10 6 0 1.226590 0.426175 -0.021021 11 1 0 1.063402 0.759827 -1.043805 12 6 0 1.228510 1.594395 0.937530 13 1 0 1.356014 1.258910 1.967342 14 1 0 0.285973 2.133427 0.859494 15 1 0 2.033814 2.284693 0.692819 16 8 0 -1.480519 0.344167 -0.829221 17 8 0 -2.723954 1.027928 -0.718767 18 1 0 -3.290297 0.492843 -1.283353 19 8 0 2.582900 -0.116880 0.015980 20 8 0 2.814826 -0.925548 -0.974994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6451806 0.8388218 0.7712556 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 493.4793342565 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 = 493.4673277142 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866336889 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.73016262D+02 **** Warning!!: The largest beta MO coefficient is 0.74601686D+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= 6.19D+01 1.17D+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= 8.18D+00 4.25D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.06D-01 7.57D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.15D-03 9.48D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-04 1.01D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-06 1.23D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-08 1.13D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-10 9.04D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-12 6.90D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-14 8.64D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.56D-15 4.90D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D-15 4.96D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.45D-15 4.23D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 7.23D-15 7.67D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.80D-15 5.35D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 4.45D-15 3.77D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 3.64D-15 4.28D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 7.01D-09. 2 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 3.76D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 495 with 63 vectors. Isotropic polarizability for W= 0.000000 83.70 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 -- -19.36870 -19.32190 -19.31946 -19.31744 -10.35534 Alpha occ. eigenvalues -- -10.35529 -10.30171 -10.29056 -10.28791 -1.30388 Alpha occ. eigenvalues -- -1.24648 -1.03334 -0.98960 -0.89172 -0.85130 Alpha occ. eigenvalues -- -0.80640 -0.72370 -0.68531 -0.65053 -0.62012 Alpha occ. eigenvalues -- -0.60388 -0.58309 -0.56821 -0.55357 -0.54443 Alpha occ. eigenvalues -- -0.51932 -0.49854 -0.49189 -0.48066 -0.47670 Alpha occ. eigenvalues -- -0.44823 -0.44310 -0.43697 -0.40145 -0.36753 Alpha occ. eigenvalues -- -0.36355 -0.35624 Alpha virt. eigenvalues -- 0.02628 0.03433 0.03654 0.04274 0.05299 Alpha virt. eigenvalues -- 0.05524 0.05831 0.06380 0.06867 0.07733 Alpha virt. eigenvalues -- 0.08268 0.09446 0.10612 0.11017 0.11318 Alpha virt. eigenvalues -- 0.11578 0.11786 0.12375 0.12716 0.13271 Alpha virt. eigenvalues -- 0.13390 0.14256 0.14409 0.14961 0.15153 Alpha virt. eigenvalues -- 0.15237 0.15780 0.16248 0.16597 0.17312 Alpha virt. eigenvalues -- 0.18026 0.18638 0.19627 0.19825 0.20400 Alpha virt. eigenvalues -- 0.21173 0.22198 0.22590 0.22885 0.23313 Alpha virt. eigenvalues -- 0.23472 0.24394 0.24993 0.25389 0.25443 Alpha virt. eigenvalues -- 0.25785 0.26483 0.27085 0.27222 0.27573 Alpha virt. eigenvalues -- 0.28377 0.28581 0.28813 0.29659 0.30074 Alpha virt. eigenvalues -- 0.30689 0.31189 0.31520 0.32291 0.33110 Alpha virt. eigenvalues -- 0.33552 0.33688 0.34365 0.35114 0.35418 Alpha virt. eigenvalues -- 0.36288 0.36483 0.37799 0.37846 0.38142 Alpha virt. eigenvalues -- 0.38652 0.39157 0.39696 0.39969 0.40132 Alpha virt. eigenvalues -- 0.41080 0.41452 0.41529 0.42136 0.42314 Alpha virt. eigenvalues -- 0.43125 0.43423 0.43942 0.44273 0.44535 Alpha virt. eigenvalues -- 0.45136 0.45568 0.45756 0.46394 0.46850 Alpha virt. eigenvalues -- 0.47140 0.47974 0.48117 0.48514 0.49463 Alpha virt. eigenvalues -- 0.49921 0.51001 0.51349 0.52273 0.53177 Alpha virt. eigenvalues -- 0.53208 0.53819 0.54112 0.54787 0.55146 Alpha virt. eigenvalues -- 0.56323 0.57053 0.57419 0.58138 0.59082 Alpha virt. eigenvalues -- 0.59860 0.60437 0.60866 0.61477 0.61602 Alpha virt. eigenvalues -- 0.62107 0.62959 0.63329 0.64697 0.65098 Alpha virt. eigenvalues -- 0.66815 0.67022 0.67161 0.67570 0.69315 Alpha virt. eigenvalues -- 0.69764 0.70399 0.70934 0.72387 0.73003 Alpha virt. eigenvalues -- 0.74075 0.74811 0.75297 0.75704 0.76340 Alpha virt. eigenvalues -- 0.77083 0.77529 0.78845 0.79446 0.80277 Alpha virt. eigenvalues -- 0.80525 0.81011 0.81339 0.82303 0.82735 Alpha virt. eigenvalues -- 0.83017 0.83908 0.84478 0.85531 0.85715 Alpha virt. eigenvalues -- 0.86497 0.86991 0.87498 0.88313 0.88909 Alpha virt. eigenvalues -- 0.89125 0.90224 0.90952 0.91625 0.91905 Alpha virt. eigenvalues -- 0.92970 0.93350 0.93788 0.94372 0.95130 Alpha virt. eigenvalues -- 0.95600 0.96214 0.96660 0.96992 0.97707 Alpha virt. eigenvalues -- 0.98926 0.99361 0.99734 1.00359 1.00967 Alpha virt. eigenvalues -- 1.01701 1.01920 1.02450 1.02889 1.03512 Alpha virt. eigenvalues -- 1.04804 1.05591 1.06099 1.06765 1.07124 Alpha virt. eigenvalues -- 1.08043 1.08911 1.09227 1.09672 1.10015 Alpha virt. eigenvalues -- 1.11132 1.12091 1.12409 1.13256 1.14015 Alpha virt. eigenvalues -- 1.15393 1.15704 1.16606 1.17667 1.17772 Alpha virt. eigenvalues -- 1.18385 1.19593 1.20362 1.20945 1.21296 Alpha virt. eigenvalues -- 1.21625 1.22189 1.23972 1.24599 1.25457 Alpha virt. eigenvalues -- 1.26875 1.28425 1.28892 1.29605 1.30803 Alpha virt. eigenvalues -- 1.31295 1.31635 1.32583 1.33703 1.34185 Alpha virt. eigenvalues -- 1.35285 1.35931 1.36185 1.37593 1.38532 Alpha virt. eigenvalues -- 1.39297 1.39939 1.41136 1.41413 1.41960 Alpha virt. eigenvalues -- 1.42863 1.43486 1.43993 1.44524 1.45992 Alpha virt. eigenvalues -- 1.47853 1.48088 1.48691 1.49194 1.49960 Alpha virt. eigenvalues -- 1.51022 1.52354 1.53007 1.53676 1.54321 Alpha virt. eigenvalues -- 1.54530 1.56147 1.56633 1.57286 1.57789 Alpha virt. eigenvalues -- 1.58168 1.58424 1.59457 1.60024 1.60807 Alpha virt. eigenvalues -- 1.61777 1.62140 1.62644 1.63294 1.64253 Alpha virt. eigenvalues -- 1.64794 1.65689 1.67476 1.68274 1.68672 Alpha virt. eigenvalues -- 1.69282 1.69475 1.70346 1.71806 1.72406 Alpha virt. eigenvalues -- 1.73069 1.73978 1.74467 1.75098 1.75529 Alpha virt. eigenvalues -- 1.76947 1.77744 1.79157 1.80343 1.81230 Alpha virt. eigenvalues -- 1.81726 1.82838 1.83684 1.83839 1.85283 Alpha virt. eigenvalues -- 1.86415 1.88090 1.88550 1.88897 1.89905 Alpha virt. eigenvalues -- 1.91241 1.91621 1.92557 1.93060 1.94660 Alpha virt. eigenvalues -- 1.95942 1.96704 1.98415 1.99270 1.99985 Alpha virt. eigenvalues -- 2.00672 2.02450 2.03162 2.03551 2.04934 Alpha virt. eigenvalues -- 2.07536 2.08098 2.08594 2.09271 2.10184 Alpha virt. eigenvalues -- 2.11544 2.12240 2.12732 2.13035 2.14433 Alpha virt. eigenvalues -- 2.15106 2.15765 2.16189 2.17115 2.18875 Alpha virt. eigenvalues -- 2.20393 2.20535 2.22075 2.23043 2.24586 Alpha virt. eigenvalues -- 2.24948 2.26134 2.27824 2.29569 2.30170 Alpha virt. eigenvalues -- 2.32256 2.33082 2.33934 2.34626 2.35684 Alpha virt. eigenvalues -- 2.36386 2.37339 2.39112 2.40420 2.41344 Alpha virt. eigenvalues -- 2.41678 2.44279 2.46814 2.47211 2.48507 Alpha virt. eigenvalues -- 2.49262 2.51378 2.52084 2.53596 2.55473 Alpha virt. eigenvalues -- 2.55860 2.59425 2.60664 2.62089 2.62796 Alpha virt. eigenvalues -- 2.66133 2.67660 2.70474 2.71972 2.72104 Alpha virt. eigenvalues -- 2.74212 2.74510 2.76140 2.76647 2.78838 Alpha virt. eigenvalues -- 2.80236 2.84509 2.85258 2.86405 2.86668 Alpha virt. eigenvalues -- 2.87962 2.93532 2.94138 2.97256 2.98369 Alpha virt. eigenvalues -- 3.00594 3.01849 3.03371 3.04587 3.08115 Alpha virt. eigenvalues -- 3.12355 3.13940 3.16082 3.18164 3.21566 Alpha virt. eigenvalues -- 3.22654 3.22971 3.25453 3.27182 3.28269 Alpha virt. eigenvalues -- 3.29711 3.31014 3.31796 3.33115 3.35673 Alpha virt. eigenvalues -- 3.37350 3.37471 3.38891 3.40239 3.43272 Alpha virt. eigenvalues -- 3.44083 3.45725 3.46004 3.47453 3.48988 Alpha virt. eigenvalues -- 3.49905 3.50865 3.53046 3.53534 3.54351 Alpha virt. eigenvalues -- 3.55101 3.56873 3.57725 3.60039 3.61960 Alpha virt. eigenvalues -- 3.63830 3.64129 3.65417 3.67064 3.67240 Alpha virt. eigenvalues -- 3.68348 3.70029 3.71092 3.71661 3.73743 Alpha virt. eigenvalues -- 3.73982 3.76229 3.77207 3.78302 3.79177 Alpha virt. eigenvalues -- 3.81879 3.82576 3.83717 3.85097 3.86401 Alpha virt. eigenvalues -- 3.87510 3.88442 3.90614 3.91661 3.93667 Alpha virt. eigenvalues -- 3.93997 3.96652 3.98449 3.99382 4.01465 Alpha virt. eigenvalues -- 4.01603 4.02646 4.03823 4.04766 4.05974 Alpha virt. eigenvalues -- 4.07475 4.08149 4.09902 4.11539 4.12585 Alpha virt. eigenvalues -- 4.15266 4.15992 4.17125 4.18274 4.19332 Alpha virt. eigenvalues -- 4.20723 4.22525 4.23027 4.24125 4.26899 Alpha virt. eigenvalues -- 4.29438 4.31122 4.32555 4.33727 4.34764 Alpha virt. eigenvalues -- 4.36532 4.37431 4.37973 4.40341 4.41483 Alpha virt. eigenvalues -- 4.43041 4.46447 4.46862 4.47954 4.49869 Alpha virt. eigenvalues -- 4.51559 4.52735 4.53922 4.54973 4.57014 Alpha virt. eigenvalues -- 4.58545 4.59636 4.61083 4.62209 4.63621 Alpha virt. eigenvalues -- 4.65034 4.65623 4.66409 4.67048 4.69818 Alpha virt. eigenvalues -- 4.72365 4.73894 4.75627 4.77346 4.79100 Alpha virt. eigenvalues -- 4.80933 4.82597 4.85596 4.87042 4.88539 Alpha virt. eigenvalues -- 4.91774 4.92078 4.93856 4.96272 4.97143 Alpha virt. eigenvalues -- 4.97427 4.99706 5.02374 5.02959 5.04648 Alpha virt. eigenvalues -- 5.06776 5.08383 5.10231 5.11379 5.12802 Alpha virt. eigenvalues -- 5.13510 5.15071 5.17184 5.19980 5.20373 Alpha virt. eigenvalues -- 5.20973 5.22131 5.23414 5.24033 5.26487 Alpha virt. eigenvalues -- 5.28662 5.30056 5.33282 5.33807 5.34790 Alpha virt. eigenvalues -- 5.38936 5.40113 5.43534 5.44860 5.46435 Alpha virt. eigenvalues -- 5.50844 5.53154 5.54181 5.56856 5.59902 Alpha virt. eigenvalues -- 5.61084 5.66044 5.67766 5.68530 5.69121 Alpha virt. eigenvalues -- 5.74541 5.79568 5.83460 5.85256 5.88448 Alpha virt. eigenvalues -- 5.89228 5.92217 5.94199 5.95720 5.96362 Alpha virt. eigenvalues -- 6.00016 6.00611 6.03373 6.07064 6.10203 Alpha virt. eigenvalues -- 6.18303 6.20262 6.21477 6.24884 6.27689 Alpha virt. eigenvalues -- 6.28984 6.31253 6.33178 6.42245 6.42480 Alpha virt. eigenvalues -- 6.45680 6.47643 6.49405 6.51377 6.54432 Alpha virt. eigenvalues -- 6.56249 6.58959 6.61039 6.61397 6.64748 Alpha virt. eigenvalues -- 6.65574 6.69116 6.70304 6.72226 6.77197 Alpha virt. eigenvalues -- 6.77368 6.79346 6.81689 6.89105 6.91368 Alpha virt. eigenvalues -- 6.92515 6.94449 6.96962 6.99113 7.01596 Alpha virt. eigenvalues -- 7.03078 7.09871 7.11843 7.15134 7.18387 Alpha virt. eigenvalues -- 7.21761 7.26020 7.27731 7.31470 7.35934 Alpha virt. eigenvalues -- 7.38225 7.46199 7.47689 7.58065 7.76108 Alpha virt. eigenvalues -- 7.80311 7.86922 7.96690 8.21410 8.31846 Alpha virt. eigenvalues -- 8.37859 13.45959 15.03891 15.09127 15.56662 Alpha virt. eigenvalues -- 17.35020 17.63323 17.64185 18.13936 19.04533 Beta occ. eigenvalues -- -19.35972 -19.32190 -19.31946 -19.30067 -10.35564 Beta occ. eigenvalues -- -10.35535 -10.30145 -10.29054 -10.28789 -1.27541 Beta occ. eigenvalues -- -1.24648 -1.03305 -0.96497 -0.88463 -0.84066 Beta occ. eigenvalues -- -0.80565 -0.71952 -0.68189 -0.65003 -0.60527 Beta occ. eigenvalues -- -0.58376 -0.57865 -0.56348 -0.54858 -0.51771 Beta occ. eigenvalues -- -0.50489 -0.49150 -0.48805 -0.47997 -0.47600 Beta occ. eigenvalues -- -0.44677 -0.43846 -0.42178 -0.40136 -0.36364 Beta occ. eigenvalues -- -0.34440 Beta virt. eigenvalues -- -0.02716 0.02631 0.03430 0.03667 0.04305 Beta virt. eigenvalues -- 0.05303 0.05576 0.05831 0.06442 0.06928 Beta virt. eigenvalues -- 0.07775 0.08288 0.09475 0.10623 0.11030 Beta virt. eigenvalues -- 0.11344 0.11620 0.11855 0.12388 0.12727 Beta virt. eigenvalues -- 0.13289 0.13463 0.14404 0.14432 0.14962 Beta virt. eigenvalues -- 0.15284 0.15432 0.15795 0.16320 0.16721 Beta virt. eigenvalues -- 0.17329 0.18042 0.18670 0.19669 0.19850 Beta virt. eigenvalues -- 0.20512 0.21446 0.22301 0.22728 0.22962 Beta virt. eigenvalues -- 0.23365 0.23816 0.24675 0.25061 0.25463 Beta virt. eigenvalues -- 0.25479 0.25927 0.26586 0.27153 0.27351 Beta virt. eigenvalues -- 0.27746 0.28450 0.28719 0.29078 0.29875 Beta virt. eigenvalues -- 0.30131 0.30758 0.31261 0.31560 0.32375 Beta virt. eigenvalues -- 0.33141 0.33569 0.33737 0.34418 0.35162 Beta virt. eigenvalues -- 0.35464 0.36353 0.36514 0.37813 0.37901 Beta virt. eigenvalues -- 0.38153 0.38702 0.39162 0.39708 0.39976 Beta virt. eigenvalues -- 0.40169 0.41144 0.41483 0.41588 0.42166 Beta virt. eigenvalues -- 0.42340 0.43134 0.43448 0.44028 0.44282 Beta virt. eigenvalues -- 0.44570 0.45154 0.45605 0.45790 0.46405 Beta virt. eigenvalues -- 0.46873 0.47161 0.47993 0.48135 0.48556 Beta virt. eigenvalues -- 0.49480 0.49995 0.51003 0.51365 0.52293 Beta virt. eigenvalues -- 0.53185 0.53240 0.53842 0.54145 0.54830 Beta virt. eigenvalues -- 0.55172 0.56393 0.57088 0.57479 0.58169 Beta virt. eigenvalues -- 0.59114 0.59897 0.60479 0.60876 0.61571 Beta virt. eigenvalues -- 0.61646 0.62198 0.62988 0.63410 0.64755 Beta virt. eigenvalues -- 0.65171 0.66869 0.67043 0.67187 0.67624 Beta virt. eigenvalues -- 0.69387 0.69777 0.70431 0.71046 0.72421 Beta virt. eigenvalues -- 0.73106 0.74123 0.74887 0.75400 0.75776 Beta virt. eigenvalues -- 0.76431 0.77103 0.77576 0.78872 0.79478 Beta virt. eigenvalues -- 0.80375 0.80852 0.81183 0.81427 0.82320 Beta virt. eigenvalues -- 0.83161 0.83412 0.83991 0.84528 0.85544 Beta virt. eigenvalues -- 0.85797 0.86515 0.87048 0.87575 0.88424 Beta virt. eigenvalues -- 0.88991 0.89177 0.90259 0.90970 0.91648 Beta virt. eigenvalues -- 0.91999 0.93038 0.93394 0.93900 0.94390 Beta virt. eigenvalues -- 0.95163 0.95669 0.96307 0.96727 0.97024 Beta virt. eigenvalues -- 0.97838 0.98971 0.99481 0.99761 1.00458 Beta virt. eigenvalues -- 1.01031 1.01768 1.02050 1.02565 1.02944 Beta virt. eigenvalues -- 1.03621 1.04835 1.05637 1.06269 1.06864 Beta virt. eigenvalues -- 1.07242 1.08085 1.09056 1.09277 1.09772 Beta virt. eigenvalues -- 1.10026 1.11206 1.12149 1.12436 1.13278 Beta virt. eigenvalues -- 1.14107 1.15423 1.15727 1.16665 1.17696 Beta virt. eigenvalues -- 1.17779 1.18509 1.19640 1.20375 1.21036 Beta virt. eigenvalues -- 1.21301 1.21668 1.22225 1.24026 1.24627 Beta virt. eigenvalues -- 1.25474 1.26959 1.28439 1.29165 1.29636 Beta virt. eigenvalues -- 1.30828 1.31554 1.31651 1.32626 1.33757 Beta virt. eigenvalues -- 1.34221 1.35359 1.35978 1.36311 1.37654 Beta virt. eigenvalues -- 1.38581 1.39325 1.40085 1.41235 1.41445 Beta virt. eigenvalues -- 1.42000 1.42910 1.43564 1.44056 1.44641 Beta virt. eigenvalues -- 1.46336 1.47916 1.48204 1.48757 1.49270 Beta virt. eigenvalues -- 1.50023 1.51143 1.52432 1.53104 1.53711 Beta virt. eigenvalues -- 1.54363 1.54635 1.56221 1.56698 1.57340 Beta virt. eigenvalues -- 1.57819 1.58176 1.58532 1.59541 1.60046 Beta virt. eigenvalues -- 1.60853 1.61836 1.62217 1.62703 1.63343 Beta virt. eigenvalues -- 1.64285 1.64866 1.65745 1.67519 1.68391 Beta virt. eigenvalues -- 1.68702 1.69382 1.69543 1.70405 1.71858 Beta virt. eigenvalues -- 1.72491 1.73128 1.74011 1.74582 1.75131 Beta virt. eigenvalues -- 1.75565 1.76982 1.77797 1.79217 1.80507 Beta virt. eigenvalues -- 1.81293 1.81816 1.82907 1.83698 1.83958 Beta virt. eigenvalues -- 1.85338 1.86438 1.88132 1.88636 1.89033 Beta virt. eigenvalues -- 1.90004 1.91371 1.91727 1.92632 1.93164 Beta virt. eigenvalues -- 1.94753 1.96039 1.96995 1.98491 1.99436 Beta virt. eigenvalues -- 2.00158 2.01095 2.02583 2.03217 2.03656 Beta virt. eigenvalues -- 2.05507 2.08031 2.08475 2.08830 2.09458 Beta virt. eigenvalues -- 2.10589 2.11995 2.12463 2.12811 2.13325 Beta virt. eigenvalues -- 2.14738 2.15548 2.15996 2.16910 2.17295 Beta virt. eigenvalues -- 2.18955 2.20721 2.20989 2.22394 2.23274 Beta virt. eigenvalues -- 2.24973 2.25445 2.26457 2.28435 2.29921 Beta virt. eigenvalues -- 2.30410 2.32376 2.33244 2.34273 2.34860 Beta virt. eigenvalues -- 2.36049 2.36564 2.37634 2.39318 2.40779 Beta virt. eigenvalues -- 2.41462 2.41947 2.44497 2.47056 2.47426 Beta virt. eigenvalues -- 2.48596 2.49342 2.51512 2.52251 2.53829 Beta virt. eigenvalues -- 2.55696 2.55998 2.59579 2.60882 2.62444 Beta virt. eigenvalues -- 2.63097 2.66379 2.67795 2.70845 2.72206 Beta virt. eigenvalues -- 2.72461 2.74351 2.74665 2.76507 2.76891 Beta virt. eigenvalues -- 2.78958 2.80452 2.84868 2.85501 2.86562 Beta virt. eigenvalues -- 2.86891 2.88165 2.93679 2.94195 2.97437 Beta virt. eigenvalues -- 2.98560 3.01021 3.02214 3.03759 3.04804 Beta virt. eigenvalues -- 3.08435 3.12409 3.14113 3.16128 3.18218 Beta virt. eigenvalues -- 3.21837 3.22737 3.23197 3.25727 3.27859 Beta virt. eigenvalues -- 3.28739 3.29944 3.31428 3.31962 3.33255 Beta virt. eigenvalues -- 3.35760 3.37403 3.37563 3.39205 3.40451 Beta virt. eigenvalues -- 3.43446 3.44133 3.45813 3.46032 3.47514 Beta virt. eigenvalues -- 3.49247 3.50003 3.50929 3.53197 3.53578 Beta virt. eigenvalues -- 3.54409 3.55232 3.56964 3.57802 3.60129 Beta virt. eigenvalues -- 3.61983 3.63880 3.64152 3.65463 3.67122 Beta virt. eigenvalues -- 3.67289 3.68399 3.70074 3.71153 3.71694 Beta virt. eigenvalues -- 3.73785 3.74011 3.76273 3.77247 3.78334 Beta virt. eigenvalues -- 3.79203 3.81919 3.82601 3.83774 3.85142 Beta virt. eigenvalues -- 3.86442 3.87560 3.88583 3.90783 3.91711 Beta virt. eigenvalues -- 3.93722 3.94075 3.96710 3.98565 3.99501 Beta virt. eigenvalues -- 4.01599 4.01676 4.02714 4.03865 4.04830 Beta virt. eigenvalues -- 4.06048 4.07529 4.08218 4.09955 4.11603 Beta virt. eigenvalues -- 4.12665 4.15288 4.16129 4.17203 4.18411 Beta virt. eigenvalues -- 4.19379 4.20904 4.22645 4.23133 4.24283 Beta virt. eigenvalues -- 4.27098 4.29586 4.31236 4.32720 4.33883 Beta virt. eigenvalues -- 4.34819 4.36910 4.37627 4.38125 4.41414 Beta virt. eigenvalues -- 4.42403 4.43123 4.46562 4.47151 4.48348 Beta virt. eigenvalues -- 4.49959 4.51724 4.52816 4.54024 4.55175 Beta virt. eigenvalues -- 4.57307 4.58618 4.60052 4.61587 4.62231 Beta virt. eigenvalues -- 4.63961 4.65254 4.65718 4.66536 4.67290 Beta virt. eigenvalues -- 4.69996 4.72982 4.74111 4.75997 4.77651 Beta virt. eigenvalues -- 4.79788 4.81145 4.82886 4.85668 4.87180 Beta virt. eigenvalues -- 4.88670 4.91891 4.92186 4.93976 4.96386 Beta virt. eigenvalues -- 4.97285 4.97484 4.99787 5.02437 5.03021 Beta virt. eigenvalues -- 5.04733 5.06909 5.08449 5.10344 5.11451 Beta virt. eigenvalues -- 5.12842 5.13602 5.15106 5.17212 5.20048 Beta virt. eigenvalues -- 5.20412 5.21030 5.22174 5.23493 5.24118 Beta virt. eigenvalues -- 5.26514 5.28691 5.30101 5.33312 5.33842 Beta virt. eigenvalues -- 5.34853 5.38974 5.40186 5.43575 5.44903 Beta virt. eigenvalues -- 5.46528 5.50896 5.53279 5.54235 5.56959 Beta virt. eigenvalues -- 5.60008 5.61163 5.66118 5.67879 5.68592 Beta virt. eigenvalues -- 5.69265 5.74769 5.79708 5.83683 5.85765 Beta virt. eigenvalues -- 5.88946 5.89501 5.92362 5.94560 5.95813 Beta virt. eigenvalues -- 5.97236 6.00522 6.01618 6.03634 6.07950 Beta virt. eigenvalues -- 6.10283 6.18740 6.21164 6.24853 6.27963 Beta virt. eigenvalues -- 6.29260 6.30062 6.31582 6.33678 6.42557 Beta virt. eigenvalues -- 6.42857 6.45786 6.49280 6.49760 6.53854 Beta virt. eigenvalues -- 6.54943 6.56353 6.59118 6.61548 6.63197 Beta virt. eigenvalues -- 6.65616 6.66757 6.69949 6.71278 6.72773 Beta virt. eigenvalues -- 6.77322 6.80885 6.83080 6.85176 6.89231 Beta virt. eigenvalues -- 6.92402 6.92840 6.94819 6.99385 7.01844 Beta virt. eigenvalues -- 7.02808 7.03441 7.10027 7.11995 7.18510 Beta virt. eigenvalues -- 7.19453 7.23039 7.27108 7.29505 7.32643 Beta virt. eigenvalues -- 7.35974 7.39571 7.46320 7.50652 7.58083 Beta virt. eigenvalues -- 7.76135 7.81237 7.86983 7.97935 8.21412 Beta virt. eigenvalues -- 8.32868 8.37861 13.48857 15.04278 15.10145 Beta virt. eigenvalues -- 15.56674 17.35014 17.63339 17.64185 18.13943 Beta virt. eigenvalues -- 19.04546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385995 0.410871 0.008324 -0.003754 0.009381 0.008490 2 C 0.410871 6.270612 0.378629 0.445784 -0.325786 -0.074378 3 H 0.008324 0.378629 0.408736 -0.018351 -0.026272 -0.003629 4 H -0.003754 0.445784 -0.018351 0.374409 -0.050036 -0.013745 5 C 0.009381 -0.325786 -0.026272 -0.050036 5.681398 0.377272 6 H 0.008490 -0.074378 -0.003629 -0.013745 0.377272 0.596109 7 C -0.004923 0.065028 -0.009994 0.000512 -0.247930 -0.030647 8 H -0.006477 -0.042950 -0.029947 0.000435 -0.009490 0.020889 9 H -0.022009 -0.002433 -0.005552 0.002789 -0.039047 -0.049037 10 C -0.006010 -0.003161 0.011015 0.001254 0.012739 -0.018517 11 H -0.000233 0.008396 0.001743 0.000770 0.008909 -0.015782 12 C 0.000833 -0.002330 -0.000247 -0.000313 -0.027479 -0.009406 13 H -0.000308 0.002290 0.000321 0.000216 0.006715 -0.001131 14 H 0.000321 -0.001477 -0.000779 -0.000470 -0.014550 -0.004930 15 H -0.000008 -0.001366 -0.000023 -0.000094 -0.007372 0.004882 16 O -0.004008 0.060346 0.027018 -0.004287 -0.118867 -0.016928 17 O -0.001814 -0.021902 -0.000946 -0.012923 -0.030396 -0.029499 18 H -0.002459 0.010697 0.001377 0.005945 -0.023187 0.009385 19 O 0.000142 0.000491 -0.000071 -0.000433 -0.002227 0.006488 20 O 0.000828 0.003165 0.000397 0.000238 -0.016819 -0.000924 7 8 9 10 11 12 1 H -0.004923 -0.006477 -0.022009 -0.006010 -0.000233 0.000833 2 C 0.065028 -0.042950 -0.002433 -0.003161 0.008396 -0.002330 3 H -0.009994 -0.029947 -0.005552 0.011015 0.001743 -0.000247 4 H 0.000512 0.000435 0.002789 0.001254 0.000770 -0.000313 5 C -0.247930 -0.009490 -0.039047 0.012739 0.008909 -0.027479 6 H -0.030647 0.020889 -0.049037 -0.018517 -0.015782 -0.009406 7 C 6.085071 0.438056 0.267839 -0.152394 -0.052131 0.086895 8 H 0.438056 0.594222 -0.061125 -0.102539 -0.043614 0.027420 9 H 0.267839 -0.061125 0.671182 -0.027104 0.016950 -0.042699 10 C -0.152394 -0.102539 -0.027104 5.963222 0.281431 -0.208441 11 H -0.052131 -0.043614 0.016950 0.281431 0.631747 -0.099093 12 C 0.086895 0.027420 -0.042699 -0.208441 -0.099093 6.064136 13 H -0.028045 0.001264 -0.020728 0.016569 0.004660 0.373438 14 H 0.008932 0.004036 0.009551 -0.008359 0.000444 0.324627 15 H 0.014384 0.004048 -0.009874 -0.061284 -0.048631 0.491789 16 O 0.048491 -0.012766 -0.000550 -0.021275 -0.023534 0.010719 17 O 0.009798 -0.005049 0.003578 -0.021597 0.002638 -0.001143 18 H -0.003587 -0.000755 0.001366 0.003357 0.000472 -0.000174 19 O 0.055478 0.006053 -0.020235 -0.075320 -0.077349 0.022281 20 O 0.033646 -0.011749 -0.020462 -0.089865 0.056572 -0.009065 13 14 15 16 17 18 1 H -0.000308 0.000321 -0.000008 -0.004008 -0.001814 -0.002459 2 C 0.002290 -0.001477 -0.001366 0.060346 -0.021902 0.010697 3 H 0.000321 -0.000779 -0.000023 0.027018 -0.000946 0.001377 4 H 0.000216 -0.000470 -0.000094 -0.004287 -0.012923 0.005945 5 C 0.006715 -0.014550 -0.007372 -0.118867 -0.030396 -0.023187 6 H -0.001131 -0.004930 0.004882 -0.016928 -0.029499 0.009385 7 C -0.028045 0.008932 0.014384 0.048491 0.009798 -0.003587 8 H 0.001264 0.004036 0.004048 -0.012766 -0.005049 -0.000755 9 H -0.020728 0.009551 -0.009874 -0.000550 0.003578 0.001366 10 C 0.016569 -0.008359 -0.061284 -0.021275 -0.021597 0.003357 11 H 0.004660 0.000444 -0.048631 -0.023534 0.002638 0.000472 12 C 0.373438 0.324627 0.491789 0.010719 -0.001143 -0.000174 13 H 0.418055 -0.033186 -0.008932 -0.003390 -0.000780 -0.000067 14 H -0.033186 0.382404 -0.023587 0.013015 0.005248 -0.000547 15 H -0.008932 -0.023587 0.477041 0.000399 0.000553 -0.000021 16 O -0.003390 0.013015 0.000399 8.702066 -0.238608 0.050658 17 O -0.000780 0.005248 0.000553 -0.238608 8.505703 0.158923 18 H -0.000067 -0.000547 -0.000021 0.050658 0.158923 0.618905 19 O 0.003012 -0.005512 0.033154 0.005977 0.000358 -0.000032 20 O -0.002630 -0.000255 -0.005113 -0.001060 -0.000086 0.000001 19 20 1 H 0.000142 0.000828 2 C 0.000491 0.003165 3 H -0.000071 0.000397 4 H -0.000433 0.000238 5 C -0.002227 -0.016819 6 H 0.006488 -0.000924 7 C 0.055478 0.033646 8 H 0.006053 -0.011749 9 H -0.020235 -0.020462 10 C -0.075320 -0.089865 11 H -0.077349 0.056572 12 C 0.022281 -0.009065 13 H 0.003012 -0.002630 14 H -0.005512 -0.000255 15 H 0.033154 -0.005113 16 O 0.005977 -0.001060 17 O 0.000358 -0.000086 18 H -0.000032 0.000001 19 O 8.594648 -0.288217 20 O -0.288217 8.732754 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004216 -0.001500 -0.000021 -0.001337 0.006360 0.002654 2 C -0.001500 0.003095 0.000210 0.001324 -0.002910 -0.000675 3 H -0.000021 0.000210 -0.000267 0.000101 0.001005 -0.000129 4 H -0.001337 0.001324 0.000101 0.000916 -0.004091 -0.000583 5 C 0.006360 -0.002910 0.001005 -0.004091 -0.023475 0.008094 6 H 0.002654 -0.000675 -0.000129 -0.000583 0.008094 0.015704 7 C -0.003300 0.007167 0.000726 0.003057 0.021917 -0.007257 8 H -0.002997 -0.002786 -0.001320 0.000700 0.004495 -0.006069 9 H -0.004216 -0.003608 -0.000463 0.000537 -0.007396 -0.007844 10 C 0.000732 0.000289 -0.000092 -0.000503 -0.004329 0.003164 11 H 0.000180 0.000092 0.000142 -0.000158 -0.003844 0.001160 12 C -0.000658 -0.000027 -0.000009 0.000195 -0.001596 -0.003531 13 H 0.000066 -0.000026 0.000037 -0.000050 -0.001066 -0.000749 14 H -0.000360 -0.000641 -0.000084 0.000109 0.002165 -0.003805 15 H 0.000024 0.000219 -0.000011 0.000029 0.000846 0.000579 16 O -0.000057 0.000294 -0.000085 0.000233 0.001801 -0.000180 17 O -0.000050 0.000150 0.000054 0.000154 0.001362 0.000400 18 H -0.000034 0.000049 0.000035 -0.000067 -0.000403 -0.000186 19 O -0.000392 -0.001144 -0.000209 0.000060 0.002025 -0.000471 20 O 0.000213 0.001134 0.000177 0.000018 0.000815 0.000295 7 8 9 10 11 12 1 H -0.003300 -0.002997 -0.004216 0.000732 0.000180 -0.000658 2 C 0.007167 -0.002786 -0.003608 0.000289 0.000092 -0.000027 3 H 0.000726 -0.001320 -0.000463 -0.000092 0.000142 -0.000009 4 H 0.003057 0.000700 0.000537 -0.000503 -0.000158 0.000195 5 C 0.021917 0.004495 -0.007396 -0.004329 -0.003844 -0.001596 6 H -0.007257 -0.006069 -0.007844 0.003164 0.001160 -0.003531 7 C 0.061179 -0.035872 -0.042438 0.014591 0.003201 -0.002305 8 H -0.035872 0.020364 0.020712 0.001276 0.001013 0.001099 9 H -0.042438 0.020712 0.043630 -0.007803 -0.001847 0.002880 10 C 0.014591 0.001276 -0.007803 -0.013424 0.008746 -0.007008 11 H 0.003201 0.001013 -0.001847 0.008746 -0.001036 -0.001536 12 C -0.002305 0.001099 0.002880 -0.007008 -0.001536 0.011379 13 H 0.001635 0.000328 0.000630 -0.000124 -0.000026 0.001043 14 H -0.007931 0.001194 0.004240 0.007302 0.000101 -0.002891 15 H 0.003867 -0.000450 -0.001770 -0.010106 0.000738 0.002985 16 O -0.000401 -0.001352 -0.001431 0.001060 -0.000163 0.000334 17 O -0.001432 -0.000335 -0.000165 0.000493 0.000226 -0.000339 18 H 0.000329 0.000150 0.000094 -0.000034 -0.000051 0.000041 19 O -0.017882 0.003930 0.025000 -0.029997 -0.002355 0.007880 20 O 0.009754 -0.005188 -0.015518 0.022723 -0.005624 -0.002696 13 14 15 16 17 18 1 H 0.000066 -0.000360 0.000024 -0.000057 -0.000050 -0.000034 2 C -0.000026 -0.000641 0.000219 0.000294 0.000150 0.000049 3 H 0.000037 -0.000084 -0.000011 -0.000085 0.000054 0.000035 4 H -0.000050 0.000109 0.000029 0.000233 0.000154 -0.000067 5 C -0.001066 0.002165 0.000846 0.001801 0.001362 -0.000403 6 H -0.000749 -0.003805 0.000579 -0.000180 0.000400 -0.000186 7 C 0.001635 -0.007931 0.003867 -0.000401 -0.001432 0.000329 8 H 0.000328 0.001194 -0.000450 -0.001352 -0.000335 0.000150 9 H 0.000630 0.004240 -0.001770 -0.001431 -0.000165 0.000094 10 C -0.000124 0.007302 -0.010106 0.001060 0.000493 -0.000034 11 H -0.000026 0.000101 0.000738 -0.000163 0.000226 -0.000051 12 C 0.001043 -0.002891 0.002985 0.000334 -0.000339 0.000041 13 H -0.004356 0.005218 -0.003140 0.000365 0.000018 -0.000004 14 H 0.005218 0.000370 -0.002990 -0.000828 -0.000317 0.000080 15 H -0.003140 -0.002990 0.006190 0.000289 0.000025 -0.000012 16 O 0.000365 -0.000828 0.000289 -0.000247 0.000294 0.000015 17 O 0.000018 -0.000317 0.000025 0.000294 -0.000562 0.000104 18 H -0.000004 0.000080 -0.000012 0.000015 0.000104 -0.000093 19 O -0.000696 -0.001411 0.003200 -0.000339 -0.000029 -0.000005 20 O 0.000004 0.000213 -0.000059 0.000114 0.000007 -0.000002 19 20 1 H -0.000392 0.000213 2 C -0.001144 0.001134 3 H -0.000209 0.000177 4 H 0.000060 0.000018 5 C 0.002025 0.000815 6 H -0.000471 0.000295 7 C -0.017882 0.009754 8 H 0.003930 -0.005188 9 H 0.025000 -0.015518 10 C -0.029997 0.022723 11 H -0.002355 -0.005624 12 C 0.007880 -0.002696 13 H -0.000696 0.000004 14 H -0.001411 0.000213 15 H 0.003200 -0.000059 16 O -0.000339 0.000114 17 O -0.000029 0.000007 18 H -0.000005 -0.000002 19 O 0.468214 -0.164698 20 O -0.164698 0.863659 Mulliken charges and spin densities: 1 2 1 H 0.226819 -0.000475 2 C -1.180527 0.000709 3 H 0.258250 -0.000202 4 H 0.272053 0.000645 5 C 0.843044 0.001777 6 H 0.245038 0.000573 7 C -0.584479 0.008605 8 H 0.230037 -0.001109 9 H 0.347597 0.003225 10 C 0.506279 -0.013046 11 H 0.345632 -0.001039 12 C -1.001751 0.005241 13 H 0.272657 -0.000894 14 H 0.345072 -0.000266 15 H 0.140055 0.000453 16 O -0.473417 -0.000284 17 O -0.322057 0.000058 18 H 0.169745 0.000005 19 O -0.258688 0.290681 20 O -0.381358 0.705342 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.423406 0.000677 5 C 1.088082 0.002350 7 C -0.006846 0.010721 10 C 0.851911 -0.014085 12 C -0.243967 0.004534 16 O -0.473417 -0.000284 17 O -0.152312 0.000063 19 O -0.258688 0.290681 20 O -0.381358 0.705342 APT charges: 1 1 H 0.007548 2 C -0.025860 3 H -0.002943 4 H -0.002777 5 C 0.473369 6 H -0.044277 7 C -0.017029 8 H 0.005223 9 H -0.007117 10 C 0.440584 11 H -0.015817 12 C -0.009731 13 H 0.002440 14 H 0.020849 15 H 0.008086 16 O -0.329855 17 O -0.306658 18 H 0.246368 19 O -0.322150 20 O -0.120254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.024033 5 C 0.429093 7 C -0.018923 10 C 0.424767 12 C 0.021645 16 O -0.329855 17 O -0.060289 19 O -0.322150 20 O -0.120254 Electronic spatial extent (au): = 1556.6149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0237 Y= -0.0768 Z= 1.4639 Tot= 3.3603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7100 YY= -55.0719 ZZ= -53.5090 XY= 7.2384 XZ= 4.1792 YZ= -0.4301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9463 YY= 0.6917 ZZ= 2.2546 XY= 7.2384 XZ= 4.1792 YZ= -0.4301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.7660 YYY= 1.0783 ZZZ= -7.9947 XYY= 5.2775 XXY= 5.3549 XXZ= -10.0886 XZZ= -6.4676 YZZ= 0.7187 YYZ= -0.4556 XYZ= -3.8579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1254.3919 YYYY= -398.4697 ZZZZ= -230.4030 XXXY= 21.0099 XXXZ= 77.5537 YYYX= -9.0388 YYYZ= 2.9731 ZZZX= 16.8398 ZZZY= -5.6006 XXYY= -294.0454 XXZZ= -233.4501 YYZZ= -106.0092 XXYZ= -9.2289 YYXZ= 0.9487 ZZXY= -4.0971 N-N= 4.934673277142D+02 E-N=-2.153834786044D+03 KE= 4.950173557610D+02 Exact polarizability: 94.590 -2.963 80.935 -1.627 2.819 75.579 Approx polarizability: 90.076 -5.835 85.717 -1.034 4.468 86.396 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.06683 -0.02385 -0.02229 2 C(13) 0.00106 1.19508 0.42643 0.39864 3 H(1) -0.00001 -0.04287 -0.01530 -0.01430 4 H(1) 0.00009 0.38034 0.13571 0.12687 5 C(13) -0.00032 -0.36209 -0.12920 -0.12078 6 H(1) 0.00018 0.82669 0.29498 0.27576 7 C(13) 0.00505 5.67618 2.02540 1.89337 8 H(1) -0.00016 -0.71795 -0.25618 -0.23948 9 H(1) -0.00020 -0.89252 -0.31847 -0.29771 10 C(13) -0.01027 -11.54493 -4.11952 -3.85097 11 H(1) 0.00309 13.81618 4.92996 4.60858 12 C(13) 0.00026 0.29421 0.10498 0.09814 13 H(1) -0.00011 -0.49101 -0.17520 -0.16378 14 H(1) -0.00035 -1.54987 -0.55303 -0.51698 15 H(1) -0.00010 -0.46748 -0.16681 -0.15593 16 O(17) 0.00035 -0.21255 -0.07584 -0.07090 17 O(17) -0.00004 0.02342 0.00836 0.00781 18 H(1) 0.00000 -0.00990 -0.00353 -0.00330 19 O(17) 0.04042 -24.50518 -8.74406 -8.17405 20 O(17) 0.03959 -23.99978 -8.56372 -8.00547 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001221 -0.000828 -0.000393 2 Atom 0.002345 -0.000944 -0.001401 3 Atom 0.001869 -0.000728 -0.001141 4 Atom 0.001293 -0.000656 -0.000637 5 Atom 0.004237 -0.002338 -0.001899 6 Atom 0.002148 -0.001225 -0.000923 7 Atom 0.011711 0.003333 -0.015044 8 Atom 0.012720 -0.005862 -0.006858 9 Atom 0.003278 -0.004354 0.001077 10 Atom 0.012381 -0.002690 -0.009690 11 Atom 0.007880 0.000251 -0.008131 12 Atom -0.000679 0.001401 -0.000722 13 Atom -0.001902 -0.000337 0.002239 14 Atom 0.000477 0.001074 -0.001551 15 Atom -0.004039 0.006971 -0.002932 16 Atom 0.002830 -0.001215 -0.001615 17 Atom 0.001660 -0.000784 -0.000876 18 Atom 0.001144 -0.000556 -0.000588 19 Atom -0.528306 0.645483 -0.117176 20 Atom -0.989622 1.177581 -0.187960 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000665 -0.001145 -0.000403 2 Atom 0.001412 -0.001193 -0.000421 3 Atom 0.001049 -0.000324 0.000024 4 Atom 0.000107 -0.000428 -0.000039 5 Atom 0.000125 -0.001147 0.000257 6 Atom -0.001160 -0.001655 0.000522 7 Atom 0.016517 -0.002866 0.002800 8 Atom 0.005453 -0.003011 0.001121 9 Atom 0.002626 -0.007176 -0.002942 10 Atom -0.009731 -0.003874 0.004184 11 Atom -0.013295 0.005077 -0.002166 12 Atom -0.006187 -0.005146 0.005226 13 Atom -0.002692 -0.003672 0.004625 14 Atom -0.003232 -0.001578 0.001585 15 Atom -0.002920 -0.001289 0.004700 16 Atom -0.001124 0.000293 -0.000266 17 Atom -0.000737 -0.000180 0.000131 18 Atom -0.000339 0.000214 -0.000037 19 Atom 0.595186 -0.435300 -1.059400 20 Atom 1.160479 -0.800282 -1.899038 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.570 -0.203 -0.190 0.0407 0.8266 0.5614 1 H(1) Bbb -0.0010 -0.510 -0.182 -0.170 0.5177 -0.4980 0.6957 Bcc 0.0020 1.081 0.386 0.360 0.8546 0.2623 -0.4482 Baa -0.0017 -0.235 -0.084 -0.078 0.2708 0.0278 0.9622 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 -0.3287 0.9422 0.0653 Bcc 0.0032 0.431 0.154 0.144 0.9048 0.3340 -0.2642 Baa -0.0013 -0.676 -0.241 -0.226 0.2668 -0.5538 0.7888 3 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 -0.2111 0.7650 0.6085 Bcc 0.0023 1.209 0.431 0.403 0.9404 0.3288 -0.0872 Baa -0.0007 -0.391 -0.139 -0.130 0.1899 0.2275 0.9551 4 H(1) Bbb -0.0007 -0.351 -0.125 -0.117 -0.0999 0.9722 -0.2117 Bcc 0.0014 0.742 0.265 0.247 0.9767 0.0552 -0.2073 Baa -0.0025 -0.338 -0.121 -0.113 -0.1074 0.8331 -0.5426 5 C(13) Bbb -0.0019 -0.258 -0.092 -0.086 0.1416 0.5530 0.8210 Bcc 0.0044 0.597 0.213 0.199 0.9841 0.0114 -0.1774 Baa -0.0016 -0.879 -0.314 -0.293 0.3324 -0.2206 0.9170 6 H(1) Bbb -0.0016 -0.846 -0.302 -0.282 0.3366 0.9360 0.1031 Bcc 0.0032 1.725 0.615 0.575 0.8810 -0.2744 -0.3854 Baa -0.0171 -2.298 -0.820 -0.766 0.2933 -0.3581 0.8864 7 C(13) Bbb -0.0074 -0.999 -0.357 -0.333 -0.5382 0.7045 0.4627 Bcc 0.0246 3.297 1.176 1.100 0.7902 0.6127 -0.0139 Baa -0.0091 -4.867 -1.737 -1.623 0.2638 -0.6775 0.6866 8 H(1) Bbb -0.0054 -2.882 -1.028 -0.961 -0.0891 0.6917 0.7167 Bcc 0.0145 7.749 2.765 2.585 0.9605 0.2502 -0.1221 Baa -0.0058 -3.074 -1.097 -1.025 0.2376 0.7766 0.5835 9 H(1) Bbb -0.0047 -2.512 -0.896 -0.838 0.6430 -0.5760 0.5048 Bcc 0.0105 5.586 1.993 1.863 0.7281 0.2553 -0.6362 Baa -0.0117 -1.566 -0.559 -0.522 -0.0433 -0.4601 0.8868 10 C(13) Bbb -0.0065 -0.873 -0.311 -0.291 0.4822 0.7678 0.4218 Bcc 0.0182 2.439 0.870 0.814 0.8750 -0.4459 -0.1886 Baa -0.0108 -5.768 -2.058 -1.924 -0.5611 -0.5539 0.6152 11 H(1) Bbb -0.0081 -4.347 -1.551 -1.450 0.2510 0.5943 0.7641 Bcc 0.0190 10.116 3.610 3.374 0.7888 -0.5831 0.1944 Baa -0.0062 -0.826 -0.295 -0.276 0.8258 0.4037 0.3938 12 C(13) Bbb -0.0050 -0.670 -0.239 -0.223 -0.0395 -0.6551 0.7545 Bcc 0.0111 1.496 0.534 0.499 -0.5626 0.6386 0.5251 Baa -0.0040 -2.159 -0.770 -0.720 0.8540 -0.0281 0.5195 13 H(1) Bbb -0.0038 -2.041 -0.728 -0.681 0.3040 0.8372 -0.4545 Bcc 0.0079 4.200 1.499 1.401 -0.4222 0.5461 0.7235 Baa -0.0025 -1.343 -0.479 -0.448 0.7572 0.4917 0.4300 14 H(1) Bbb -0.0023 -1.222 -0.436 -0.408 -0.1354 -0.5258 0.8397 Bcc 0.0048 2.565 0.915 0.856 -0.6390 0.6941 0.3316 Baa -0.0049 -2.619 -0.935 -0.874 0.6527 -0.1345 0.7455 15 H(1) Bbb -0.0047 -2.499 -0.892 -0.834 0.7225 0.4065 -0.5592 Bcc 0.0096 5.119 1.826 1.707 -0.2279 0.9037 0.3626 Baa -0.0018 0.128 0.046 0.043 0.0871 0.5697 0.8172 16 O(17) Bbb -0.0014 0.100 0.036 0.033 0.2486 0.7820 -0.5716 Bcc 0.0031 -0.228 -0.081 -0.076 0.9647 -0.2530 0.0735 Baa -0.0010 0.075 0.027 0.025 0.2011 0.8526 -0.4823 17 O(17) Bbb -0.0008 0.061 0.022 0.020 0.1943 0.4478 0.8727 Bcc 0.0019 -0.136 -0.049 -0.045 0.9601 -0.2692 -0.0756 Baa -0.0006 -0.332 -0.119 -0.111 0.2203 0.8696 -0.4419 18 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 -0.0205 0.4571 0.8892 Bcc 0.0012 0.659 0.235 0.220 0.9752 -0.1868 0.1185 Baa -0.8638 62.506 22.304 20.850 0.1454 0.5294 0.8358 19 O(17) Bbb -0.7769 56.214 20.058 18.751 0.9356 -0.3484 0.0579 Bcc 1.6407 -118.720 -42.362 -39.601 0.3218 0.7736 -0.5459 Baa -1.5269 110.483 39.423 36.853 -0.2709 0.6283 0.7292 20 O(17) Bbb -1.4828 107.297 38.286 35.790 0.9034 -0.0956 0.4180 Bcc 3.0097 -217.780 -77.709 -72.643 0.3324 0.7720 -0.5417 --------------------------------------------------------------------------------- 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 --- -2.6452 0.0010 0.0011 0.0012 5.5999 13.4486 Low frequencies --- 43.6833 89.2563 98.4735 Diagonal vibrational polarizability: 21.5025452 22.1966327 73.6658824 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 -- 43.6527 89.2464 98.4711 Red. masses -- 4.5453 5.8714 3.7790 Frc consts -- 0.0051 0.0276 0.0216 IR Inten -- 2.8928 2.5269 1.0442 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.21 0.18 0.12 -0.23 -0.26 -0.17 -0.14 -0.08 2 6 -0.02 0.09 0.12 0.10 -0.09 -0.19 -0.06 -0.09 -0.09 3 1 0.02 -0.01 0.22 0.18 0.04 -0.31 0.03 -0.05 -0.12 4 1 -0.02 0.09 0.03 0.07 -0.19 -0.15 -0.06 -0.09 -0.19 5 6 -0.01 0.06 0.01 0.02 0.02 0.01 -0.02 -0.08 0.07 6 1 -0.04 0.15 -0.08 -0.08 -0.08 0.09 -0.12 -0.10 0.08 7 6 -0.01 0.05 0.09 0.05 0.10 0.05 0.00 -0.04 0.23 8 1 0.01 0.05 0.09 0.10 0.09 0.07 0.08 -0.16 0.37 9 1 -0.06 0.05 0.10 0.05 0.14 0.06 -0.02 0.14 0.32 10 6 0.01 0.04 0.12 0.01 0.12 0.02 -0.08 -0.04 0.04 11 1 -0.06 0.15 0.17 -0.08 0.16 0.04 -0.20 -0.15 0.02 12 6 0.15 -0.06 0.24 0.11 0.07 0.06 -0.05 0.07 -0.09 13 1 0.25 -0.18 0.19 0.28 0.03 0.03 0.14 0.19 -0.07 14 1 0.16 -0.02 0.41 0.08 0.04 0.23 -0.12 -0.04 -0.01 15 1 0.15 -0.06 0.23 0.05 0.12 -0.02 -0.17 0.13 -0.28 16 8 0.02 -0.09 -0.07 0.05 0.14 0.06 0.13 -0.04 0.06 17 8 0.00 -0.12 -0.21 -0.10 -0.13 0.00 0.20 0.10 -0.03 18 1 0.04 -0.20 -0.18 0.07 -0.19 -0.11 0.19 0.17 -0.09 19 8 -0.01 -0.03 -0.06 0.02 0.12 -0.13 -0.06 0.03 -0.06 20 8 -0.13 0.09 -0.18 -0.25 -0.28 0.14 -0.09 0.06 -0.09 4 5 6 A A A Frequencies -- 113.8516 173.8366 219.9750 Red. masses -- 5.4240 3.1964 1.3064 Frc consts -- 0.0414 0.0569 0.0372 IR Inten -- 2.4251 1.9571 1.4257 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.17 -0.23 0.00 0.02 0.03 -0.02 -0.04 -0.04 2 6 -0.06 0.04 -0.12 0.08 -0.13 -0.06 -0.07 0.03 0.00 3 1 -0.10 0.20 -0.28 0.32 -0.20 0.04 -0.19 0.07 -0.05 4 1 -0.05 0.05 -0.01 0.02 -0.30 -0.25 -0.04 0.11 0.11 5 6 -0.03 0.07 0.08 -0.07 -0.01 -0.07 -0.02 -0.01 -0.01 6 1 -0.05 -0.03 0.17 -0.18 0.02 -0.11 0.00 -0.01 -0.01 7 6 -0.04 0.02 0.11 -0.03 0.11 0.05 -0.01 -0.03 0.00 8 1 -0.07 -0.05 0.18 0.07 0.05 0.13 -0.01 -0.03 0.00 9 1 -0.06 0.09 0.14 -0.09 0.17 0.11 -0.02 -0.02 0.00 10 6 0.04 -0.07 0.01 0.04 0.04 0.03 -0.01 -0.02 -0.02 11 1 0.10 -0.18 -0.03 0.09 0.00 0.01 -0.05 -0.01 -0.01 12 6 0.09 0.04 -0.13 0.18 0.09 -0.03 0.03 -0.04 0.01 13 1 0.14 0.16 -0.09 0.41 0.15 -0.04 0.59 -0.05 -0.07 14 1 0.08 0.02 -0.15 0.13 0.03 0.14 -0.16 -0.31 0.45 15 1 0.08 0.01 -0.25 0.09 0.12 -0.24 -0.28 0.21 -0.31 16 8 0.06 0.22 0.13 -0.15 -0.09 -0.09 -0.02 -0.01 -0.01 17 8 -0.19 -0.21 -0.04 -0.04 0.10 0.06 -0.01 0.00 0.00 18 1 0.12 -0.31 -0.24 -0.20 0.15 0.17 -0.03 -0.02 0.04 19 8 -0.01 -0.19 0.11 -0.02 -0.12 0.09 0.02 0.06 -0.03 20 8 0.13 0.12 -0.11 0.01 0.02 -0.01 0.08 -0.01 0.04 7 8 9 A A A Frequencies -- 227.9972 269.5391 270.9720 Red. masses -- 1.0980 1.1455 2.2845 Frc consts -- 0.0336 0.0490 0.0988 IR Inten -- 28.4235 86.3424 5.6546 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.33 -0.24 0.16 -0.17 -0.11 0.30 -0.03 0.05 2 6 0.01 -0.01 0.00 -0.02 0.00 0.01 0.13 -0.04 0.08 3 1 -0.31 0.22 -0.27 -0.24 0.12 -0.13 0.11 -0.03 0.07 4 1 0.05 0.03 0.48 0.01 0.07 0.26 0.11 -0.13 0.21 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 0.01 0.02 6 1 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.06 -0.01 0.05 7 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.02 -0.11 8 1 0.02 0.00 0.03 0.03 -0.01 0.03 -0.06 0.13 -0.24 9 1 0.00 0.03 0.02 -0.01 0.03 0.02 0.07 -0.13 -0.20 10 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.03 -0.02 11 1 0.01 0.00 0.01 0.00 0.01 0.01 0.10 0.04 -0.03 12 6 0.01 0.02 0.00 0.03 0.02 0.00 -0.08 0.02 -0.01 13 1 -0.05 0.03 0.01 -0.03 0.02 0.01 0.25 0.05 -0.05 14 1 0.03 0.06 -0.05 0.07 0.08 -0.04 -0.25 -0.24 0.21 15 1 0.05 -0.02 0.03 0.09 -0.04 0.02 -0.34 0.25 -0.19 16 8 -0.01 -0.03 -0.02 -0.02 -0.05 -0.03 0.06 0.05 0.03 17 8 0.03 0.03 -0.03 -0.01 -0.02 0.05 0.03 0.02 -0.06 18 1 -0.15 -0.25 0.40 0.21 0.50 -0.66 0.16 0.13 -0.28 19 8 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.08 -0.11 0.10 20 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.10 0.02 -0.01 10 11 12 A A A Frequencies -- 303.2507 328.2899 405.8748 Red. masses -- 4.0900 2.4783 3.8428 Frc consts -- 0.2216 0.1574 0.3730 IR Inten -- 1.9031 0.4685 0.7531 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.19 0.04 0.27 0.06 -0.03 0.22 0.13 0.00 2 6 0.09 -0.17 0.09 0.13 0.04 0.00 0.10 0.05 -0.01 3 1 0.20 -0.10 0.03 0.16 0.05 -0.01 0.14 0.00 0.04 4 1 0.01 -0.41 0.19 0.10 -0.08 0.09 0.08 -0.06 0.04 5 6 -0.12 0.02 0.12 0.02 0.10 -0.07 0.04 0.05 -0.07 6 1 -0.16 -0.04 0.17 -0.04 0.13 -0.11 0.03 0.09 -0.11 7 6 -0.09 0.04 0.03 0.02 0.03 0.14 -0.05 0.00 0.02 8 1 -0.19 0.00 0.05 0.07 -0.18 0.38 -0.02 -0.13 0.17 9 1 -0.02 0.06 0.02 -0.12 0.29 0.30 -0.03 0.21 0.10 10 6 -0.05 -0.02 -0.07 0.03 -0.07 0.01 -0.19 -0.01 -0.13 11 1 -0.10 0.00 -0.06 -0.01 -0.10 0.01 -0.22 -0.02 -0.13 12 6 0.05 -0.10 0.01 -0.17 -0.09 0.03 0.09 -0.12 -0.02 13 1 -0.07 -0.23 -0.02 -0.16 -0.11 0.03 0.16 -0.35 -0.11 14 1 0.15 0.07 0.01 -0.28 -0.29 0.01 0.24 0.17 0.21 15 1 0.20 -0.21 0.15 -0.31 0.10 0.11 0.28 -0.33 0.00 16 8 -0.05 0.06 0.12 -0.03 0.05 -0.09 0.10 0.04 -0.08 17 8 -0.04 0.14 -0.21 -0.06 0.01 0.04 0.07 -0.08 0.11 18 1 0.06 0.12 -0.29 -0.04 0.10 -0.06 0.05 -0.05 0.10 19 8 0.00 0.06 -0.09 0.06 -0.02 -0.04 -0.25 0.03 0.02 20 8 0.16 -0.03 0.03 0.03 -0.04 -0.04 0.03 0.06 0.09 13 14 15 A A A Frequencies -- 434.9932 493.7745 533.3103 Red. masses -- 3.3298 2.5381 3.2861 Frc consts -- 0.3712 0.3646 0.5507 IR Inten -- 7.3681 1.4346 12.6283 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.15 -0.11 -0.03 -0.14 -0.18 -0.19 -0.05 0.01 2 6 -0.05 0.04 -0.07 0.12 0.11 -0.10 -0.01 0.01 -0.01 3 1 0.02 0.18 -0.20 0.36 0.35 -0.30 -0.10 0.01 -0.02 4 1 -0.04 0.11 -0.21 0.08 -0.01 -0.26 0.04 0.20 -0.10 5 6 -0.01 0.05 0.12 0.04 0.15 0.13 0.09 -0.07 0.03 6 1 -0.10 0.08 0.08 0.09 0.21 0.06 0.16 -0.11 0.08 7 6 0.01 0.21 -0.01 -0.04 -0.06 0.00 0.15 -0.01 0.01 8 1 -0.05 0.14 0.05 -0.29 0.09 -0.20 0.26 -0.24 0.27 9 1 0.21 0.31 -0.03 -0.02 -0.33 -0.13 0.19 0.33 0.15 10 6 0.02 0.15 -0.16 -0.02 -0.10 0.06 0.09 -0.01 -0.15 11 1 0.12 0.19 -0.16 -0.07 -0.12 0.06 0.19 -0.09 -0.19 12 6 -0.08 -0.02 0.05 0.01 -0.05 -0.04 0.04 -0.15 -0.08 13 1 -0.12 -0.30 -0.03 0.07 0.07 -0.01 0.04 -0.39 -0.16 14 1 -0.15 -0.13 0.15 0.03 -0.01 -0.05 0.05 -0.13 0.05 15 1 -0.15 0.16 0.31 0.02 -0.10 -0.17 0.06 -0.13 0.08 16 8 0.00 -0.14 0.07 -0.07 -0.13 0.03 -0.08 -0.01 0.05 17 8 0.08 -0.05 0.03 0.00 0.00 -0.01 -0.08 0.07 -0.08 18 1 0.03 0.01 0.02 -0.02 0.08 -0.07 -0.05 0.03 -0.07 19 8 -0.05 -0.11 -0.02 0.01 0.05 0.01 0.01 0.05 0.11 20 8 0.09 -0.06 -0.02 -0.04 0.03 0.02 -0.16 0.10 0.05 16 17 18 A A A Frequencies -- 593.4268 830.1655 856.3715 Red. masses -- 4.0614 2.3358 2.2945 Frc consts -- 0.8427 0.9485 0.9914 IR Inten -- 3.0453 3.8471 3.1747 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.00 -0.01 -0.14 -0.14 0.03 0.07 0.24 0.03 2 6 0.08 0.07 -0.03 -0.05 -0.07 0.04 0.07 0.04 -0.06 3 1 -0.03 0.08 -0.05 -0.09 -0.04 0.00 -0.20 -0.13 0.08 4 1 0.16 0.32 -0.13 -0.02 0.02 0.00 0.15 0.30 0.04 5 6 0.18 -0.10 0.01 0.04 0.01 0.06 -0.01 -0.05 -0.09 6 1 0.36 -0.13 0.07 -0.19 0.07 -0.05 -0.03 -0.20 0.07 7 6 0.16 -0.12 0.03 0.11 0.08 0.11 -0.05 0.13 -0.06 8 1 0.37 -0.12 0.06 -0.06 0.42 -0.29 0.11 0.04 0.06 9 1 0.16 -0.01 0.08 0.29 -0.42 -0.16 -0.27 0.22 0.05 10 6 -0.13 0.05 0.05 0.09 -0.01 0.05 0.07 -0.05 0.09 11 1 -0.30 0.11 0.10 -0.14 -0.02 0.08 -0.01 0.17 0.17 12 6 -0.03 0.14 0.09 0.04 -0.09 -0.05 0.05 -0.10 -0.01 13 1 0.02 0.22 0.12 -0.12 0.00 0.00 -0.08 0.28 0.12 14 1 0.02 0.22 0.10 -0.07 -0.33 -0.28 -0.05 -0.31 -0.40 15 1 0.01 0.05 -0.02 -0.09 0.09 0.03 -0.10 0.00 -0.19 16 8 -0.09 -0.01 0.03 0.03 0.04 -0.12 -0.04 -0.04 0.13 17 8 -0.11 0.09 -0.08 -0.05 0.02 0.01 0.05 -0.02 -0.02 18 1 -0.06 0.04 -0.09 -0.05 0.03 0.01 0.05 -0.03 -0.01 19 8 -0.17 -0.09 -0.06 -0.13 0.02 -0.03 -0.09 0.03 -0.04 20 8 0.12 -0.07 -0.02 0.02 0.01 0.02 0.01 0.01 0.02 19 20 21 A A A Frequencies -- 893.6470 919.7180 961.3705 Red. masses -- 2.1207 1.6343 1.7402 Frc consts -- 0.9978 0.8145 0.9476 IR Inten -- 8.9093 0.8036 5.1035 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.14 -0.06 -0.27 -0.36 0.00 0.41 0.29 -0.08 2 6 -0.07 0.00 0.04 -0.05 -0.07 0.08 -0.09 0.07 -0.06 3 1 0.26 0.14 -0.07 0.08 0.14 -0.11 0.22 -0.03 0.08 4 1 -0.19 -0.39 -0.02 -0.06 -0.09 -0.13 -0.25 -0.48 0.17 5 6 -0.03 0.07 0.01 0.05 0.04 0.04 -0.08 0.04 -0.04 6 1 0.20 0.14 -0.03 0.17 0.13 -0.04 -0.01 0.03 -0.01 7 6 0.00 -0.13 -0.07 0.03 0.07 -0.09 0.15 -0.01 0.01 8 1 0.03 -0.37 0.20 0.13 -0.10 0.11 0.31 0.11 -0.09 9 1 -0.07 0.17 0.09 0.03 0.35 0.03 0.30 -0.03 -0.04 10 6 0.16 -0.03 -0.05 -0.07 -0.01 0.06 -0.04 0.04 0.03 11 1 0.13 0.13 0.00 0.02 0.24 0.13 -0.08 0.09 0.06 12 6 0.07 0.06 0.06 -0.04 -0.09 0.01 -0.02 -0.06 -0.02 13 1 -0.10 0.20 0.13 0.10 0.29 0.11 0.04 0.04 0.00 14 1 -0.07 -0.21 -0.19 0.06 0.08 -0.13 0.03 0.02 -0.05 15 1 -0.11 0.31 0.17 0.01 -0.29 -0.41 0.01 -0.16 -0.18 16 8 0.00 0.00 0.00 0.02 0.02 -0.05 -0.03 -0.02 0.06 17 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 18 1 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 19 8 -0.12 0.03 -0.03 0.03 -0.01 0.00 0.01 -0.02 0.01 20 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1018.5614 1042.6033 1066.3762 Red. masses -- 3.2288 1.9574 2.5977 Frc consts -- 1.9736 1.2537 1.7404 IR Inten -- 4.9903 0.6812 17.0999 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.30 0.00 -0.04 -0.18 -0.04 0.04 -0.07 -0.04 2 6 0.03 0.05 -0.07 -0.04 0.00 0.05 0.04 0.09 0.04 3 1 -0.03 -0.11 0.09 0.18 0.15 -0.08 0.28 0.27 -0.11 4 1 0.04 0.06 0.11 -0.10 -0.19 -0.08 0.01 -0.02 -0.09 5 6 -0.05 -0.06 0.08 0.03 0.01 -0.10 -0.04 -0.15 0.06 6 1 -0.24 -0.07 0.05 0.36 0.05 -0.08 0.09 -0.12 0.04 7 6 -0.05 -0.03 -0.01 -0.04 0.05 -0.02 -0.09 -0.08 0.03 8 1 -0.30 -0.17 0.11 0.34 0.17 -0.09 0.13 -0.02 0.00 9 1 0.28 0.15 -0.03 -0.44 -0.05 0.06 0.06 -0.01 0.02 10 6 0.00 0.03 -0.06 -0.03 0.03 0.08 -0.12 0.17 0.01 11 1 0.17 0.34 0.02 -0.13 -0.19 0.02 -0.10 0.35 0.07 12 6 0.00 -0.03 0.05 0.02 0.00 -0.08 0.11 -0.07 -0.05 13 1 0.03 0.32 0.16 -0.08 -0.32 -0.16 -0.22 -0.02 0.00 14 1 0.03 -0.01 -0.18 -0.05 -0.12 0.06 -0.09 -0.45 -0.37 15 1 -0.04 -0.08 -0.23 0.00 0.12 0.21 -0.14 0.25 0.07 16 8 0.23 -0.12 -0.04 0.12 -0.08 0.06 -0.04 0.06 -0.06 17 8 -0.20 0.11 0.03 -0.10 0.06 0.01 0.04 -0.03 0.00 18 1 -0.05 -0.06 0.03 0.05 -0.09 0.00 -0.05 0.05 0.01 19 8 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.03 0.02 20 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1141.5278 1161.1821 1173.0692 Red. masses -- 2.4428 2.1257 2.0623 Frc consts -- 1.8755 1.6887 1.6720 IR Inten -- 17.0225 24.2427 19.6612 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.12 0.06 0.31 0.28 -0.05 0.04 0.00 -0.02 2 6 -0.04 -0.13 -0.07 -0.08 0.01 -0.08 -0.02 -0.01 -0.01 3 1 -0.39 -0.42 0.18 0.08 -0.21 0.17 0.01 -0.05 0.03 4 1 0.01 0.02 0.16 -0.15 -0.26 0.23 -0.04 -0.09 0.03 5 6 0.13 0.21 -0.03 0.14 -0.06 0.16 0.08 -0.01 -0.03 6 1 0.19 0.18 0.02 0.46 -0.20 0.34 0.24 -0.01 0.00 7 6 0.01 -0.07 0.02 -0.08 0.09 -0.04 -0.07 -0.06 0.10 8 1 -0.23 -0.09 0.02 -0.05 0.02 0.05 -0.23 0.01 0.01 9 1 -0.10 -0.05 0.05 -0.06 0.20 0.00 -0.33 -0.29 0.08 10 6 -0.12 0.08 -0.04 0.00 -0.06 0.06 0.14 0.17 0.00 11 1 -0.25 0.18 0.01 0.04 -0.18 0.01 0.20 0.49 0.10 12 6 0.08 -0.03 0.00 0.00 0.02 -0.02 -0.10 -0.06 -0.05 13 1 -0.17 0.07 0.06 -0.01 -0.10 -0.05 0.20 -0.11 -0.11 14 1 -0.04 -0.26 -0.22 -0.02 -0.01 0.07 0.06 0.21 0.05 15 1 -0.13 0.23 0.05 0.02 0.04 0.11 0.09 -0.33 -0.23 16 8 -0.02 -0.03 0.04 -0.03 0.01 -0.09 -0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 18 1 0.04 -0.02 -0.03 -0.10 0.09 0.00 0.02 0.00 -0.01 19 8 0.06 -0.03 0.02 -0.01 0.02 -0.01 -0.04 0.01 0.01 20 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 -0.02 28 29 30 A A A Frequencies -- 1195.1964 1274.4676 1282.8070 Red. masses -- 2.2297 3.4685 1.9278 Frc consts -- 1.8766 3.3193 1.8691 IR Inten -- 4.5235 12.7936 2.1792 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.11 0.07 -0.02 0.07 0.03 0.04 -0.07 -0.04 2 6 0.05 -0.04 -0.03 0.02 0.00 -0.02 -0.02 0.01 0.02 3 1 -0.19 -0.11 0.03 -0.02 -0.01 0.00 0.05 0.03 0.00 4 1 0.12 0.21 0.05 0.04 0.06 0.06 -0.05 -0.09 -0.06 5 6 -0.09 0.09 0.11 -0.06 0.02 0.09 0.06 -0.04 -0.08 6 1 -0.32 0.04 0.13 -0.04 -0.11 0.23 -0.04 0.08 -0.22 7 6 0.04 -0.09 -0.11 0.04 -0.02 -0.02 -0.02 0.01 0.01 8 1 0.27 -0.25 0.10 0.38 0.06 -0.06 -0.52 -0.12 0.09 9 1 -0.02 0.20 0.05 -0.63 -0.18 0.11 0.50 0.16 -0.08 10 6 0.02 0.05 0.17 0.05 0.06 -0.05 -0.02 -0.03 0.10 11 1 0.05 0.22 0.23 -0.11 -0.17 -0.11 0.27 0.25 0.15 12 6 -0.01 0.02 -0.13 -0.04 -0.02 0.04 0.00 0.04 -0.06 13 1 0.00 -0.44 -0.27 0.09 0.13 0.06 -0.04 -0.19 -0.12 14 1 -0.06 -0.05 0.16 0.06 0.14 -0.03 -0.06 -0.05 0.14 15 1 0.11 -0.02 0.17 -0.02 -0.10 -0.12 0.06 0.02 0.13 16 8 0.02 0.00 -0.04 0.02 0.00 -0.04 -0.02 0.00 0.04 17 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 -0.07 0.06 0.02 -0.11 0.08 0.02 0.10 -0.08 -0.02 19 8 -0.04 0.01 0.00 0.05 -0.18 -0.20 0.02 -0.08 -0.12 20 8 0.02 -0.02 -0.02 -0.05 0.16 0.20 -0.02 0.08 0.10 31 32 33 A A A Frequencies -- 1312.1616 1355.7767 1381.0504 Red. masses -- 1.2420 1.2721 1.2463 Frc consts -- 1.2599 1.3777 1.4006 IR Inten -- 1.5248 4.9216 40.7988 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.05 0.05 0.02 -0.07 -0.05 -0.11 -0.11 0.00 2 6 0.03 -0.04 -0.02 -0.02 0.03 0.00 0.02 0.03 0.04 3 1 -0.11 -0.05 -0.01 0.05 -0.04 0.07 -0.10 0.06 -0.02 4 1 0.07 0.11 0.01 -0.06 -0.11 0.04 -0.04 -0.14 -0.09 5 6 -0.05 0.05 -0.01 0.09 -0.01 0.02 -0.04 0.05 -0.07 6 1 0.39 0.08 0.03 -0.49 0.04 -0.12 0.10 -0.53 0.54 7 6 -0.08 -0.03 0.06 0.04 -0.02 -0.02 0.07 0.01 0.02 8 1 0.43 0.18 -0.10 -0.04 -0.05 0.01 -0.27 -0.01 0.00 9 1 0.35 0.02 -0.05 -0.31 -0.05 0.06 -0.05 -0.04 0.03 10 6 -0.03 0.00 0.01 -0.07 0.06 0.03 -0.04 -0.01 0.00 11 1 0.63 -0.09 -0.12 0.61 -0.32 -0.19 0.22 0.07 -0.01 12 6 0.00 -0.01 0.01 0.02 0.00 0.03 0.01 0.02 0.00 13 1 0.00 0.05 0.03 -0.06 -0.06 0.02 -0.05 -0.05 -0.01 14 1 0.02 0.02 -0.01 -0.04 -0.13 -0.12 -0.05 -0.09 0.00 15 1 -0.03 0.01 -0.03 0.00 -0.05 -0.15 0.04 -0.03 -0.03 16 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 18 1 0.00 0.00 0.00 0.06 -0.04 -0.02 -0.33 0.24 0.06 19 8 -0.01 0.01 -0.03 -0.02 0.02 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1391.5856 1403.7619 1414.3844 Red. masses -- 1.3012 1.1791 1.2349 Frc consts -- 1.4846 1.3689 1.4555 IR Inten -- 3.3585 20.4805 8.5364 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.07 -0.03 -0.21 -0.21 -0.05 0.30 0.31 0.11 2 6 -0.01 0.02 0.00 0.04 0.06 0.00 -0.06 -0.09 0.03 3 1 0.03 -0.04 0.06 -0.15 -0.11 0.13 0.25 0.27 -0.27 4 1 -0.03 -0.07 0.05 -0.06 -0.25 0.04 0.09 0.38 -0.10 5 6 0.04 0.00 0.02 0.01 0.03 -0.02 -0.02 0.02 0.00 6 1 -0.26 -0.05 0.03 -0.11 -0.29 0.28 0.09 -0.15 0.19 7 6 0.01 0.01 0.03 -0.04 -0.02 0.00 0.05 0.01 0.00 8 1 0.29 0.14 -0.07 0.11 0.01 -0.01 -0.11 -0.03 0.03 9 1 -0.25 -0.12 0.04 0.16 0.06 -0.03 -0.12 -0.08 0.02 10 6 -0.05 -0.12 -0.06 0.03 0.02 0.00 -0.03 -0.01 -0.01 11 1 0.23 0.62 0.14 -0.14 -0.10 -0.01 0.12 0.08 0.00 12 6 0.01 0.00 -0.05 -0.01 0.00 0.01 0.01 0.02 0.01 13 1 -0.10 0.20 0.04 0.05 -0.01 0.00 -0.03 -0.08 -0.02 14 1 0.05 0.12 0.29 -0.01 -0.01 -0.05 -0.05 -0.08 -0.03 15 1 -0.05 0.17 0.23 0.03 -0.05 -0.02 0.03 -0.03 -0.05 16 8 -0.01 0.00 -0.01 -0.03 -0.02 -0.04 -0.02 -0.01 -0.03 17 8 0.00 0.01 0.00 0.00 0.04 0.03 0.00 0.02 0.02 18 1 0.08 -0.06 -0.02 0.57 -0.43 -0.10 0.41 -0.31 -0.06 19 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1425.7240 1429.2673 1484.5053 Red. masses -- 1.6007 1.3875 1.0867 Frc consts -- 1.9170 1.6700 1.4110 IR Inten -- 21.2564 22.4808 0.7508 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.02 0.02 -0.05 -0.03 -0.01 0.09 -0.17 -0.11 2 6 0.07 0.04 -0.05 0.00 0.01 -0.01 -0.01 0.01 0.00 3 1 -0.19 -0.12 0.08 0.00 -0.05 0.05 0.13 -0.13 0.15 4 1 0.01 -0.17 0.16 -0.01 -0.03 0.05 0.04 0.17 -0.02 5 6 -0.13 -0.07 0.05 0.01 0.00 0.01 -0.02 -0.01 0.01 6 1 0.52 0.28 -0.20 -0.02 0.07 -0.07 0.05 0.03 -0.02 7 6 0.12 0.05 -0.01 -0.03 0.02 0.02 0.03 -0.07 0.02 8 1 -0.32 -0.09 0.09 0.24 0.05 0.00 -0.20 0.36 -0.45 9 1 -0.29 -0.15 0.04 0.00 -0.09 -0.04 -0.12 0.50 0.29 10 6 -0.04 -0.02 0.00 -0.01 -0.08 -0.05 0.00 -0.01 -0.01 11 1 0.19 0.09 0.01 -0.04 0.29 0.07 0.02 0.02 0.00 12 6 0.01 0.01 0.00 -0.01 0.13 0.08 -0.02 0.01 0.00 13 1 -0.07 -0.07 -0.02 0.10 -0.48 -0.14 0.23 0.06 -0.01 14 1 0.00 -0.02 0.00 -0.23 -0.34 -0.36 -0.05 -0.08 -0.13 15 1 -0.03 0.05 -0.03 0.22 -0.28 -0.29 0.10 -0.06 0.18 16 8 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 -0.18 -0.04 -0.06 0.05 0.01 0.03 -0.03 0.00 19 8 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.1046 1498.4132 1508.4877 Red. masses -- 1.0539 1.0534 1.0540 Frc consts -- 1.3862 1.3934 1.4131 IR Inten -- 2.8987 4.1190 12.6098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.44 0.29 -0.09 0.05 0.04 -0.07 -0.08 -0.03 2 6 0.04 -0.02 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 3 1 -0.24 0.33 -0.38 0.02 0.03 -0.04 0.18 -0.06 0.07 4 1 -0.08 -0.36 0.14 0.00 -0.02 0.10 0.03 0.11 0.16 5 6 0.04 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 6 1 -0.09 0.01 -0.05 0.02 0.03 -0.02 0.04 0.00 0.00 7 6 0.00 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.03 -0.01 8 1 -0.03 0.11 -0.13 -0.02 0.10 -0.12 0.04 -0.17 0.20 9 1 -0.03 0.15 0.08 -0.01 0.13 0.07 0.02 -0.23 -0.12 10 6 -0.01 0.00 0.00 0.03 0.02 -0.01 -0.02 0.02 0.00 11 1 0.01 0.00 0.00 -0.08 -0.05 -0.02 0.03 -0.06 -0.04 12 6 -0.02 0.00 0.00 0.03 0.03 -0.02 -0.03 0.00 -0.03 13 1 0.22 0.08 -0.01 -0.52 0.17 0.11 0.32 0.37 0.06 14 1 -0.03 -0.05 -0.11 -0.21 -0.31 0.52 -0.20 -0.32 0.01 15 1 0.08 -0.04 0.19 0.21 -0.29 -0.26 0.34 -0.25 0.44 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 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 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 -- 1510.5213 3046.5221 3053.4565 Red. masses -- 1.0468 1.0831 1.0371 Frc consts -- 1.4072 5.9226 5.6973 IR Inten -- 6.9538 14.4302 11.8318 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 -0.01 0.08 0.00 -0.01 0.01 0.13 -0.22 0.49 2 6 -0.01 -0.01 -0.04 0.00 0.01 0.01 0.02 0.04 0.00 3 1 0.51 0.03 0.01 0.02 -0.11 -0.12 0.06 -0.44 -0.46 4 1 0.07 0.15 0.65 -0.01 0.00 0.00 -0.46 0.16 0.02 5 6 0.00 0.01 -0.03 0.01 -0.06 -0.06 0.00 0.01 0.01 6 1 -0.04 -0.09 0.05 -0.10 0.68 0.68 0.01 -0.07 -0.07 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 8 1 -0.05 0.01 -0.02 0.01 -0.09 -0.09 -0.01 0.09 0.08 9 1 0.06 0.04 0.00 0.00 0.01 -0.02 -0.04 0.05 -0.13 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.12 -0.03 -0.01 0.02 -0.07 0.00 -0.01 0.03 14 1 0.09 0.13 -0.05 0.07 -0.04 0.01 -0.02 0.01 0.00 15 1 -0.12 0.11 -0.09 -0.04 -0.03 0.01 0.02 0.01 -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 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.8816 3062.2227 3109.3161 Red. masses -- 1.0380 1.0597 1.0956 Frc consts -- 5.7260 5.8547 6.2406 IR Inten -- 15.2825 12.2632 2.8628 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.02 -0.03 0.07 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.01 0.01 0.01 -0.08 -0.09 -0.01 0.06 0.06 4 1 0.03 -0.01 0.00 -0.10 0.03 0.00 -0.02 0.01 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 6 1 -0.01 0.09 0.09 0.01 -0.05 -0.05 0.01 -0.06 -0.06 7 6 0.00 0.00 0.00 -0.02 0.06 -0.02 0.01 0.02 0.07 8 1 0.00 0.02 0.02 0.05 -0.42 -0.41 0.06 -0.47 -0.43 9 1 -0.02 0.02 -0.06 0.20 -0.29 0.70 -0.12 0.17 -0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.05 11 1 0.00 0.01 -0.02 -0.01 0.02 -0.06 0.09 -0.18 0.55 12 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 0.08 -0.22 0.65 0.01 -0.02 0.06 -0.01 0.04 -0.10 14 1 -0.42 0.23 -0.04 -0.04 0.02 0.00 -0.08 0.04 -0.01 15 1 0.38 0.32 -0.12 0.03 0.03 -0.01 0.07 0.06 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3122.2704 3131.4545 3141.4094 Red. masses -- 1.0958 1.1019 1.1017 Frc consts -- 6.2940 6.3662 6.4058 IR Inten -- 1.7507 23.9352 14.2893 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.07 -0.15 0.17 -0.31 0.64 0.06 -0.12 0.27 2 6 0.00 0.00 0.02 -0.01 -0.01 -0.09 -0.07 0.05 0.00 3 1 0.02 -0.11 -0.11 -0.06 0.44 0.43 0.02 -0.23 -0.24 4 1 0.01 0.00 0.00 -0.02 0.00 -0.02 0.77 -0.25 -0.03 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 0.03 0.03 -0.01 0.09 0.08 0.01 -0.04 -0.04 7 6 -0.01 -0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 0.01 8 1 -0.04 0.31 0.28 -0.02 0.11 0.10 0.01 -0.04 -0.04 9 1 0.09 -0.14 0.32 0.04 -0.05 0.12 -0.01 0.02 -0.03 10 6 -0.01 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.09 -0.21 0.64 0.01 -0.02 0.07 -0.02 0.05 -0.15 12 6 0.00 -0.03 0.03 0.00 -0.01 0.01 0.00 -0.02 0.02 13 1 -0.03 0.09 -0.26 -0.01 0.02 -0.07 -0.03 0.07 -0.21 14 1 -0.17 0.09 -0.01 -0.04 0.02 0.00 -0.12 0.07 -0.01 15 1 0.18 0.15 -0.05 0.06 0.05 -0.02 0.13 0.11 -0.04 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 -- 3142.0449 3149.6721 3837.2202 Red. masses -- 1.0997 1.1020 1.0684 Frc consts -- 6.3968 6.4412 9.2690 IR Inten -- 23.1008 11.4361 42.6580 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.06 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.07 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 0.29 -0.09 -0.01 0.02 -0.01 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 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.12 0.39 0.01 -0.01 0.03 0.00 0.00 0.00 12 6 0.00 0.05 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.17 0.55 -0.01 -0.03 0.08 0.00 0.00 0.00 14 1 0.27 -0.15 0.01 0.66 -0.39 0.06 0.00 0.00 0.00 15 1 -0.37 -0.31 0.10 0.45 0.40 -0.15 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 0.04 0.04 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.58 -0.56 -0.59 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 682.275222151.519252340.00410 X 0.99927 0.03805 0.00185 Y -0.03806 0.99925 0.00647 Z -0.00160 -0.00654 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12695 0.04026 0.03701 Rotational constants (GHZ): 2.64518 0.83882 0.77126 Zero-point vibrational energy 435935.6 (Joules/Mol) 104.19111 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.81 128.41 141.68 163.81 250.11 (Kelvin) 316.49 328.04 387.81 389.87 436.31 472.34 583.96 625.86 710.43 767.31 853.81 1194.42 1232.13 1285.76 1323.27 1383.20 1465.48 1500.07 1534.28 1642.40 1670.68 1687.78 1719.62 1833.67 1845.67 1887.91 1950.66 1987.02 2002.18 2019.70 2034.98 2051.30 2056.39 2135.87 2149.68 2155.88 2170.37 2173.30 4383.26 4393.24 4402.48 4405.85 4473.61 4492.25 4505.46 4519.78 4520.70 4531.67 5520.90 Zero-point correction= 0.166039 (Hartree/Particle) Thermal correction to Energy= 0.177030 Thermal correction to Enthalpy= 0.177974 Thermal correction to Gibbs Free Energy= 0.128516 Sum of electronic and zero-point Energies= -497.700298 Sum of electronic and thermal Energies= -497.689307 Sum of electronic and thermal Enthalpies= -497.688363 Sum of electronic and thermal Free Energies= -497.737821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.088 38.407 104.092 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.620 Vibrational 109.310 32.446 32.481 Vibration 1 0.595 1.980 5.086 Vibration 2 0.602 1.957 3.677 Vibration 3 0.604 1.950 3.484 Vibration 4 0.607 1.938 3.202 Vibration 5 0.627 1.875 2.394 Vibration 6 0.647 1.811 1.959 Vibration 7 0.651 1.798 1.895 Vibration 8 0.674 1.729 1.599 Vibration 9 0.675 1.727 1.590 Vibration 10 0.695 1.668 1.399 Vibration 11 0.712 1.619 1.268 Vibration 12 0.771 1.457 0.941 Vibration 13 0.796 1.394 0.842 Vibration 14 0.849 1.264 0.674 Vibration 15 0.888 1.176 0.580 Vibration 16 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.770465D-59 -59.113247 -136.113282 Total V=0 0.181666D+18 17.259274 39.740946 Vib (Bot) 0.941115D-73 -73.026357 -168.149402 Vib (Bot) 1 0.473836D+01 0.675628 1.555691 Vib (Bot) 2 0.230409D+01 0.362500 0.834687 Vib (Bot) 3 0.208475D+01 0.319055 0.734651 Vib (Bot) 4 0.179744D+01 0.254654 0.586363 Vib (Bot) 5 0.115782D+01 0.063640 0.146537 Vib (Bot) 6 0.899220D+00 -0.046134 -0.106228 Vib (Bot) 7 0.864618D+00 -0.063176 -0.145468 Vib (Bot) 8 0.717176D+00 -0.144374 -0.332434 Vib (Bot) 9 0.712862D+00 -0.146995 -0.338467 Vib (Bot) 10 0.625975D+00 -0.203443 -0.468445 Vib (Bot) 11 0.569748D+00 -0.244318 -0.562562 Vib (Bot) 12 0.437245D+00 -0.359275 -0.827262 Vib (Bot) 13 0.398990D+00 -0.399038 -0.918819 Vib (Bot) 14 0.334685D+00 -0.475364 -1.094565 Vib (Bot) 15 0.298954D+00 -0.524395 -1.207465 Vib (Bot) 16 0.253323D+00 -0.596326 -1.373092 Vib (V=0) 0.221903D+04 3.346164 7.704827 Vib (V=0) 1 0.526466D+01 0.721371 1.661017 Vib (V=0) 2 0.285772D+01 0.456020 1.050024 Vib (V=0) 3 0.264387D+01 0.422241 0.972245 Vib (V=0) 4 0.236569D+01 0.373957 0.861069 Vib (V=0) 5 0.176117D+01 0.245801 0.565977 Vib (V=0) 6 0.152888D+01 0.184374 0.424536 Vib (V=0) 7 0.149878D+01 0.175738 0.404652 Vib (V=0) 8 0.137427D+01 0.138071 0.317920 Vib (V=0) 9 0.137073D+01 0.136952 0.315344 Vib (V=0) 10 0.130115D+01 0.114328 0.263250 Vib (V=0) 11 0.125803D+01 0.099692 0.229548 Vib (V=0) 12 0.116422D+01 0.066034 0.152048 Vib (V=0) 13 0.113968D+01 0.056784 0.130749 Vib (V=0) 14 0.110168D+01 0.042054 0.096833 Vib (V=0) 15 0.108256D+01 0.034451 0.079327 Vib (V=0) 16 0.106051D+01 0.025515 0.058751 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.663448D+06 5.821807 13.405206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000035 -0.000003434 -0.000001168 2 6 0.000000850 -0.000002833 0.000006627 3 1 0.000001240 -0.000002986 -0.000002977 4 1 0.000000468 -0.000000018 -0.000003367 5 6 -0.000002673 0.000000925 -0.000002015 6 1 0.000001826 -0.000001515 0.000001735 7 6 0.000000589 0.000004661 -0.000000557 8 1 -0.000001125 -0.000002303 -0.000000904 9 1 -0.000000589 -0.000002525 0.000001443 10 6 0.000000586 0.000000799 0.000005931 11 1 -0.000000379 0.000002503 -0.000003715 12 6 0.000002532 -0.000000816 -0.000000440 13 1 -0.000001615 -0.000000013 0.000002467 14 1 -0.000001618 0.000001125 -0.000000206 15 1 0.000000644 0.000001877 0.000001761 16 8 0.000004141 -0.000003114 -0.000003542 17 8 -0.000000694 0.000007165 0.000003556 18 1 -0.000002033 -0.000002984 -0.000003970 19 8 0.000001506 -0.000014715 -0.000021500 20 8 -0.000003621 0.000018201 0.000020841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021500 RMS 0.000005525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026871 RMS 0.000003306 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 --- 0.00205 0.00225 0.00281 0.00370 0.00475 Eigenvalues --- 0.00751 0.00966 0.03396 0.03682 0.03896 Eigenvalues --- 0.04100 0.04364 0.04470 0.04522 0.04615 Eigenvalues --- 0.05398 0.05532 0.06875 0.06926 0.07323 Eigenvalues --- 0.11227 0.12341 0.12494 0.12990 0.13217 Eigenvalues --- 0.14217 0.14392 0.17926 0.18204 0.18820 Eigenvalues --- 0.19170 0.19431 0.22085 0.24669 0.27123 Eigenvalues --- 0.28679 0.29909 0.30429 0.31978 0.33129 Eigenvalues --- 0.33593 0.33958 0.34016 0.34212 0.34288 Eigenvalues --- 0.34537 0.34653 0.34795 0.34905 0.35076 Eigenvalues --- 0.35088 0.43605 0.52792 0.53652 Angle between quadratic step and forces= 79.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013163 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R2 2.06105 0.00000 0.00000 0.00001 0.00001 2.06106 R3 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R4 2.86757 0.00000 0.00000 0.00001 0.00001 2.86758 R5 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R6 2.87519 0.00000 0.00000 0.00000 0.00000 2.87518 R7 2.69434 0.00000 0.00000 0.00000 0.00000 2.69434 R8 2.06154 0.00000 0.00000 0.00001 0.00001 2.06155 R9 2.06406 0.00000 0.00000 0.00001 0.00001 2.06407 R10 2.87600 0.00000 0.00000 0.00000 0.00000 2.87601 R11 2.05628 0.00000 0.00000 0.00001 0.00001 2.05629 R12 2.85565 0.00000 0.00000 0.00000 0.00000 2.85565 R13 2.76175 0.00000 0.00000 0.00000 0.00000 2.76175 R14 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R15 2.05713 0.00000 0.00000 0.00001 0.00001 2.05714 R16 2.05703 0.00000 0.00000 0.00001 0.00001 2.05704 R17 2.68970 0.00000 0.00000 0.00002 0.00002 2.68972 R18 1.81828 0.00000 0.00000 0.00001 0.00001 1.81829 R19 2.45647 -0.00003 0.00000 -0.00006 -0.00006 2.45641 A1 1.89293 0.00000 0.00000 -0.00001 -0.00001 1.89292 A2 1.88233 0.00000 0.00000 0.00002 0.00002 1.88235 A3 1.92253 0.00000 0.00000 0.00003 0.00003 1.92256 A4 1.90484 0.00000 0.00000 -0.00001 -0.00001 1.90483 A5 1.92775 0.00000 0.00000 -0.00001 -0.00001 1.92774 A6 1.93242 0.00000 0.00000 -0.00003 -0.00003 1.93239 A7 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95610 A9 1.95638 0.00000 0.00000 0.00001 0.00001 1.95639 A10 1.92138 0.00000 0.00000 -0.00002 -0.00002 1.92136 A11 1.87978 0.00000 0.00000 0.00001 0.00001 1.87979 A12 1.83477 0.00000 0.00000 -0.00001 -0.00001 1.83477 A13 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A14 1.88225 0.00000 0.00000 -0.00001 -0.00001 1.88224 A15 1.99589 0.00000 0.00000 0.00000 0.00000 1.99589 A16 1.87652 0.00000 0.00000 -0.00002 -0.00002 1.87651 A17 1.89418 0.00000 0.00000 0.00001 0.00001 1.89419 A18 1.89921 0.00000 0.00000 0.00002 0.00002 1.89923 A19 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A20 2.00607 0.00000 0.00000 0.00002 0.00002 2.00609 A21 1.88378 0.00000 0.00000 0.00000 0.00000 1.88377 A22 1.93839 0.00000 0.00000 -0.00001 -0.00001 1.93838 A23 1.85138 0.00000 0.00000 -0.00001 -0.00001 1.85137 A24 1.84421 0.00000 0.00000 0.00001 0.00001 1.84422 A25 1.94048 0.00000 0.00000 0.00002 0.00002 1.94050 A26 1.91370 0.00000 0.00000 -0.00001 -0.00001 1.91369 A27 1.92686 0.00000 0.00000 0.00000 0.00000 1.92686 A28 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A29 1.89745 0.00000 0.00000 0.00000 0.00000 1.89745 A30 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 A31 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A32 1.77370 0.00000 0.00000 -0.00002 -0.00002 1.77368 A33 1.95783 0.00000 0.00000 0.00002 0.00002 1.95784 D1 -1.06464 0.00000 0.00000 0.00015 0.00015 -1.06448 D2 1.07398 0.00000 0.00000 0.00014 0.00014 1.07411 D3 3.13237 0.00000 0.00000 0.00013 0.00013 3.13250 D4 3.12786 0.00000 0.00000 0.00015 0.00015 3.12801 D5 -1.01671 0.00000 0.00000 0.00013 0.00013 -1.01658 D6 1.04168 0.00000 0.00000 0.00012 0.00012 1.04180 D7 1.01584 0.00000 0.00000 0.00019 0.00019 1.01603 D8 -3.12872 0.00000 0.00000 0.00017 0.00017 -3.12856 D9 -1.07033 0.00000 0.00000 0.00016 0.00016 -1.07017 D10 0.96014 0.00000 0.00000 -0.00003 -0.00003 0.96011 D11 -1.07742 0.00000 0.00000 0.00000 0.00000 -1.07742 D12 3.09082 0.00000 0.00000 -0.00002 -0.00002 3.09081 D13 3.09388 0.00000 0.00000 -0.00003 -0.00003 3.09385 D14 1.05632 0.00000 0.00000 0.00000 0.00000 1.05632 D15 -1.05862 0.00000 0.00000 -0.00002 -0.00002 -1.05864 D16 -1.16931 0.00000 0.00000 -0.00003 -0.00003 -1.16934 D17 3.07632 0.00000 0.00000 0.00000 0.00000 3.07632 D18 0.96138 0.00000 0.00000 -0.00002 -0.00002 0.96136 D19 1.23121 0.00000 0.00000 0.00019 0.00019 1.23140 D20 -0.87422 0.00000 0.00000 0.00016 0.00016 -0.87405 D21 -2.92271 0.00000 0.00000 0.00018 0.00018 -2.92252 D22 -1.18660 0.00000 0.00000 -0.00003 -0.00003 -1.18663 D23 1.02561 0.00000 0.00000 -0.00004 -0.00004 1.02558 D24 3.07833 0.00000 0.00000 -0.00002 -0.00002 3.07831 D25 0.95395 0.00000 0.00000 -0.00004 -0.00004 0.95392 D26 -3.11702 0.00000 0.00000 -0.00004 -0.00004 -3.11706 D27 -1.06430 0.00000 0.00000 -0.00002 -0.00002 -1.06432 D28 2.99103 0.00000 0.00000 -0.00004 -0.00004 2.99099 D29 -1.07994 0.00000 0.00000 -0.00004 -0.00004 -1.07998 D30 0.97278 0.00000 0.00000 -0.00002 -0.00002 0.97275 D31 0.89771 0.00000 0.00000 -0.00023 -0.00023 0.89748 D32 -1.20150 0.00000 0.00000 -0.00023 -0.00023 -1.20173 D33 3.00516 0.00000 0.00000 -0.00022 -0.00022 3.00494 D34 3.10590 0.00000 0.00000 -0.00023 -0.00023 3.10567 D35 1.00670 0.00000 0.00000 -0.00023 -0.00023 1.00646 D36 -1.06983 0.00000 0.00000 -0.00022 -0.00022 -1.07005 D37 -1.17724 0.00000 0.00000 -0.00025 -0.00025 -1.17749 D38 3.00674 0.00000 0.00000 -0.00024 -0.00024 3.00649 D39 0.93021 0.00000 0.00000 -0.00023 -0.00023 0.92998 D40 1.24420 0.00000 0.00000 -0.00005 -0.00005 1.24415 D41 -0.82535 0.00000 0.00000 -0.00004 -0.00004 -0.82539 D42 -2.88458 0.00000 0.00000 -0.00003 -0.00003 -2.88460 D43 -1.93783 0.00000 0.00000 -0.00024 -0.00024 -1.93806 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.848179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4258 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0909 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5219 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5111 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4615 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4569 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8496 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1526 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1392 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4519 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7195 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.596 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.0766 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0923 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0871 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7035 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.1247 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.566 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8449 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.3563 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5169 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5285 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8168 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6117 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.9394 -DE/DX = 0.0 ! ! A21 A(7,10,19) 107.9324 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0616 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0762 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.6656 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.1812 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6471 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.4007 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7385 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7157 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0847 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2306 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6257 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1753 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.9993 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.5344 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 179.4715 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.2131 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.2532 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 59.6839 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.2035 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.2627 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -61.3256 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 55.0117 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.7317 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 177.0911 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 177.2661 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.5228 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -60.6544 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.9965 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 176.2601 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 55.0829 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.5431 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -50.0889 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -167.4589 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -67.9872 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 58.7633 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 176.3754 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 54.6575 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -178.592 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -60.9799 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 171.3735 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -61.876 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 55.7361 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 51.435 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.8408 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.183 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.9552 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.6794 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.2968 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -67.4509 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.2733 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 53.2971 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 71.2874 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.2889 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.2741 -DE/DX = 0.0 ! ! 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SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 2 days 14 hours 6 minutes 40.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 20:45:55 2017.