Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105300/Gau-39707.inp" -scrdir="/scratch/8105300/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39717. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-p41.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.67522 2.38247 1.10358 6 1.28887 1.87564 0.35234 1 1.17521 2.39797 -0.60487 1 2.33477 1.94478 0.66636 6 0.89264 0.40919 0.23728 1 0.96888 -0.09792 1.20181 6 -0.47756 0.14452 -0.39677 1 -0.44188 0.44053 -1.45527 6 -1.63372 0.87402 0.30297 1 -1.4505 1.95301 0.23087 1 -1.62705 0.62033 1.37026 6 -3.00148 0.54382 -0.30525 1 -3.22944 -0.52153 -0.20952 1 -3.03577 0.8012 -1.37149 1 -3.79041 1.11072 0.2019 8 1.86215 -0.26538 -0.65016 8 2.97505 -0.5857 -0.0131 8 -0.72146 -1.26251 -0.52884 8 -0.84073 -1.83147 0.81492 1 -0.19153 -2.55412 0.74035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0964 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5234 estimate D2E/DX2 ! ! R5 R(5,6) 1.0924 estimate D2E/DX2 ! ! R6 R(5,7) 1.5328 estimate D2E/DX2 ! ! R7 R(5,16) 1.4773 estimate D2E/DX2 ! ! R8 R(7,8) 1.0997 estimate D2E/DX2 ! ! R9 R(7,9) 1.5357 estimate D2E/DX2 ! ! R10 R(7,18) 1.4341 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.5329 estimate D2E/DX2 ! ! R14 R(12,13) 1.0937 estimate D2E/DX2 ! ! R15 R(12,14) 1.0974 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.3217 estimate D2E/DX2 ! ! R18 R(18,19) 1.4641 estimate D2E/DX2 ! ! R19 R(19,20) 0.9743 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.695 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0408 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5969 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6362 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.4514 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.3364 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.2247 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.4652 estimate D2E/DX2 ! ! A9 A(2,5,16) 108.3134 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.3332 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.8206 estimate D2E/DX2 ! ! A12 A(7,5,16) 105.0293 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.8247 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.7327 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.0711 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.5811 estimate D2E/DX2 ! ! A17 A(8,7,18) 100.4264 estimate D2E/DX2 ! ! A18 A(9,7,18) 112.3319 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.1548 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.1994 estimate D2E/DX2 ! ! A21 A(7,9,12) 112.8689 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8839 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.5652 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.9761 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.167 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2765 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.322 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.8781 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.2615 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8071 estimate D2E/DX2 ! ! A31 A(5,16,17) 111.9437 estimate D2E/DX2 ! ! A32 A(7,18,19) 108.0956 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.4218 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -56.68 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 70.0347 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.5678 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.7156 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -51.001 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 66.3965 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.1685 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -171.1168 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -53.7193 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 67.0223 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -55.435 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 176.6707 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -165.8131 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 71.7296 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -56.1647 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -52.2013 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -174.6586 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 57.4471 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 80.8826 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -38.4672 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -155.213 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 61.3248 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -54.6411 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -177.2897 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -60.7149 estimate D2E/DX2 ! ! D26 D(8,7,9,11) -176.6808 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 60.6706 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -171.4333 estimate D2E/DX2 ! ! D29 D(18,7,9,11) 72.6008 estimate D2E/DX2 ! ! D30 D(18,7,9,12) -50.0477 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 66.661 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -178.3466 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -61.9881 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 61.7838 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -58.4857 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -178.1016 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.6331 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 62.0974 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.5185 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.4298 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.3007 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.6849 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -127.4804 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.675223 2.382473 1.103578 2 6 0 1.288875 1.875641 0.352337 3 1 0 1.175207 2.397973 -0.604866 4 1 0 2.334773 1.944776 0.666356 5 6 0 0.892638 0.409185 0.237280 6 1 0 0.968884 -0.097915 1.201806 7 6 0 -0.477563 0.144519 -0.396772 8 1 0 -0.441878 0.440527 -1.455267 9 6 0 -1.633719 0.874016 0.302974 10 1 0 -1.450501 1.953006 0.230872 11 1 0 -1.627050 0.620325 1.370256 12 6 0 -3.001484 0.543816 -0.305247 13 1 0 -3.229442 -0.521533 -0.209522 14 1 0 -3.035768 0.801195 -1.371492 15 1 0 -3.790406 1.110721 0.201895 16 8 0 1.862148 -0.265375 -0.650157 17 8 0 2.975046 -0.585701 -0.013101 18 8 0 -0.721459 -1.262511 -0.528838 19 8 0 -0.840734 -1.831474 0.814921 20 1 0 -0.191528 -2.554124 0.740346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094445 0.000000 3 H 1.780170 1.096352 0.000000 4 H 1.771115 1.094208 1.779322 0.000000 5 C 2.166012 1.523396 2.178149 2.149860 0.000000 6 H 2.499642 2.172306 3.088056 2.514945 1.092371 7 C 2.930598 2.584231 2.802322 3.504340 1.532815 8 H 3.400993 2.884873 2.677637 3.804450 2.155604 9 C 2.871867 3.089862 3.322150 4.126439 2.569604 10 H 2.337683 2.743159 2.791200 3.810251 2.806016 11 H 2.911485 3.333856 3.861837 4.236235 2.770748 12 C 4.345529 4.540193 4.579565 5.601994 3.934037 13 H 5.040227 5.145611 5.299127 6.149011 4.249401 14 H 4.732638 4.777924 4.568340 5.856903 4.263120 15 H 4.729929 5.138758 5.192802 6.199128 4.735431 16 O 3.390498 2.432609 2.750884 2.615597 1.477337 17 O 3.917425 3.005815 3.534391 2.697207 2.321403 18 O 4.231006 3.829610 4.123380 4.588653 2.446797 19 O 4.487627 4.300223 4.895716 4.936191 2.891159 20 H 5.025255 4.686679 5.310445 5.160211 3.195261 6 7 8 9 10 6 H 0.000000 7 C 2.169432 0.000000 8 H 3.056175 1.099684 0.000000 9 C 2.919947 1.535743 2.167904 0.000000 10 H 3.316989 2.147364 2.479512 1.096808 0.000000 11 H 2.698725 2.161041 3.069290 1.097039 1.762216 12 C 4.294980 2.556950 2.807988 1.532888 2.163051 13 H 4.449409 2.837521 3.201242 2.180950 3.079273 14 H 4.844326 2.815265 2.620184 2.185150 2.531267 15 H 5.011134 3.502410 3.795785 2.171991 2.487054 16 O 2.062942 2.388821 2.540676 3.798389 4.083022 17 O 2.395542 3.549779 3.848163 4.844728 5.107839 18 O 2.684897 1.434106 1.958769 2.467565 3.383521 19 O 2.535670 2.346197 3.236484 2.865413 3.877527 20 H 2.755443 2.942368 3.721737 3.744777 4.707313 11 12 13 14 15 11 H 0.000000 12 C 2.168463 0.000000 13 H 2.523331 1.093662 0.000000 14 H 3.087780 1.097405 1.771241 0.000000 15 H 2.507123 1.095889 1.774316 1.772239 0.000000 16 O 4.128079 4.942537 5.117037 5.064334 5.879711 17 O 4.954540 6.089341 6.207928 6.316533 6.978210 18 O 2.823424 2.917417 2.634576 3.213250 3.947738 19 O 2.634010 3.400826 2.910559 4.065652 4.211042 20 H 3.540429 4.311189 3.776585 4.879316 5.164585 16 17 18 19 20 16 O 0.000000 17 O 1.321738 0.000000 18 O 2.772007 3.793179 0.000000 19 O 3.450317 4.098506 1.464115 0.000000 20 H 3.374827 3.803888 1.886775 0.974296 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.675223 2.382473 1.103578 2 6 0 1.288875 1.875641 0.352337 3 1 0 1.175207 2.397973 -0.604866 4 1 0 2.334773 1.944776 0.666356 5 6 0 0.892638 0.409185 0.237280 6 1 0 0.968884 -0.097915 1.201806 7 6 0 -0.477563 0.144519 -0.396772 8 1 0 -0.441878 0.440527 -1.455267 9 6 0 -1.633719 0.874016 0.302974 10 1 0 -1.450501 1.953006 0.230872 11 1 0 -1.627050 0.620325 1.370256 12 6 0 -3.001484 0.543816 -0.305247 13 1 0 -3.229442 -0.521533 -0.209522 14 1 0 -3.035768 0.801195 -1.371492 15 1 0 -3.790406 1.110721 0.201895 16 8 0 1.862148 -0.265375 -0.650157 17 8 0 2.975046 -0.585701 -0.013101 18 8 0 -0.721459 -1.262511 -0.528838 19 8 0 -0.840734 -1.831474 0.814921 20 1 0 -0.191528 -2.554124 0.740346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4169037 1.0655138 0.8324817 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 500.6875419941 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 = 500.6753336609 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.860502245 A.U. after 19 cycles NFock= 19 Conv=0.60D-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 -- -19.37229 -19.32505 -19.32342 -19.31952 -10.36358 Alpha occ. eigenvalues -- -10.36265 -10.30037 -10.30018 -10.28133 -1.29317 Alpha occ. eigenvalues -- -1.22810 -1.03542 -0.98458 -0.89396 -0.85594 Alpha occ. eigenvalues -- -0.78786 -0.72456 -0.69349 -0.62509 -0.61434 Alpha occ. eigenvalues -- -0.60518 -0.59131 -0.57196 -0.53647 -0.52833 Alpha occ. eigenvalues -- -0.52533 -0.49772 -0.49699 -0.47244 -0.46619 Alpha occ. eigenvalues -- -0.45454 -0.44039 -0.43005 -0.40954 -0.37201 Alpha occ. eigenvalues -- -0.36871 -0.35712 Alpha virt. eigenvalues -- 0.02769 0.03459 0.03637 0.03999 0.05256 Alpha virt. eigenvalues -- 0.05686 0.05869 0.06040 0.06623 0.07882 Alpha virt. eigenvalues -- 0.08081 0.08267 0.10407 0.10903 0.11369 Alpha virt. eigenvalues -- 0.11647 0.11771 0.12053 0.12276 0.12524 Alpha virt. eigenvalues -- 0.13720 0.14135 0.14272 0.14772 0.15141 Alpha virt. eigenvalues -- 0.15226 0.15944 0.16080 0.16707 0.17183 Alpha virt. eigenvalues -- 0.17936 0.18586 0.19428 0.19979 0.20402 Alpha virt. eigenvalues -- 0.21159 0.21439 0.21825 0.22420 0.22893 Alpha virt. eigenvalues -- 0.23353 0.23698 0.24053 0.24635 0.24858 Alpha virt. eigenvalues -- 0.25540 0.25783 0.26218 0.27444 0.28040 Alpha virt. eigenvalues -- 0.28448 0.29153 0.29703 0.30210 0.30823 Alpha virt. eigenvalues -- 0.30903 0.31861 0.32065 0.32363 0.32783 Alpha virt. eigenvalues -- 0.33477 0.33987 0.34335 0.34745 0.34984 Alpha virt. eigenvalues -- 0.35959 0.36540 0.37026 0.37295 0.37717 Alpha virt. eigenvalues -- 0.38187 0.38517 0.38671 0.39180 0.39870 Alpha virt. eigenvalues -- 0.40166 0.40800 0.41243 0.41513 0.42028 Alpha virt. eigenvalues -- 0.42396 0.42884 0.43520 0.43924 0.44258 Alpha virt. eigenvalues -- 0.44452 0.45214 0.46068 0.46262 0.46519 Alpha virt. eigenvalues -- 0.47546 0.47745 0.48639 0.48720 0.50281 Alpha virt. eigenvalues -- 0.50394 0.50875 0.51563 0.52127 0.53028 Alpha virt. eigenvalues -- 0.53479 0.53699 0.54265 0.54914 0.55570 Alpha virt. eigenvalues -- 0.56077 0.56437 0.56993 0.57899 0.58340 Alpha virt. eigenvalues -- 0.58841 0.59998 0.60394 0.60672 0.61556 Alpha virt. eigenvalues -- 0.61887 0.62216 0.62919 0.64333 0.65137 Alpha virt. eigenvalues -- 0.65434 0.66044 0.66665 0.67719 0.69631 Alpha virt. eigenvalues -- 0.70693 0.71290 0.71580 0.72458 0.73524 Alpha virt. eigenvalues -- 0.74216 0.74937 0.75371 0.75683 0.76438 Alpha virt. eigenvalues -- 0.77100 0.77487 0.77900 0.78118 0.79244 Alpha virt. eigenvalues -- 0.79406 0.80258 0.81405 0.81981 0.82668 Alpha virt. eigenvalues -- 0.82880 0.83885 0.84785 0.84880 0.85768 Alpha virt. eigenvalues -- 0.86108 0.86377 0.87490 0.87849 0.88144 Alpha virt. eigenvalues -- 0.88617 0.89951 0.90092 0.91321 0.91339 Alpha virt. eigenvalues -- 0.92133 0.92548 0.93240 0.94320 0.94712 Alpha virt. eigenvalues -- 0.95219 0.95605 0.95973 0.97010 0.97723 Alpha virt. eigenvalues -- 0.98487 0.98701 0.99645 1.00424 1.00911 Alpha virt. eigenvalues -- 1.01481 1.02407 1.03204 1.03939 1.04366 Alpha virt. eigenvalues -- 1.04857 1.05734 1.05980 1.06487 1.07411 Alpha virt. eigenvalues -- 1.08335 1.08526 1.09052 1.09616 1.10116 Alpha virt. eigenvalues -- 1.11151 1.12154 1.12384 1.12857 1.13550 Alpha virt. eigenvalues -- 1.15150 1.15355 1.15944 1.16702 1.17735 Alpha virt. eigenvalues -- 1.18076 1.19682 1.20334 1.20412 1.21390 Alpha virt. eigenvalues -- 1.21722 1.22583 1.23519 1.24516 1.25439 Alpha virt. eigenvalues -- 1.25585 1.26913 1.28156 1.28290 1.30027 Alpha virt. eigenvalues -- 1.30558 1.31217 1.32308 1.32983 1.33544 Alpha virt. eigenvalues -- 1.34166 1.35184 1.35380 1.37015 1.38684 Alpha virt. eigenvalues -- 1.38839 1.39531 1.40642 1.41156 1.41902 Alpha virt. eigenvalues -- 1.42479 1.44414 1.44869 1.45455 1.45778 Alpha virt. eigenvalues -- 1.46026 1.47363 1.48272 1.48705 1.49891 Alpha virt. eigenvalues -- 1.50842 1.51758 1.52244 1.52937 1.53912 Alpha virt. eigenvalues -- 1.54958 1.55606 1.56069 1.56930 1.57505 Alpha virt. eigenvalues -- 1.58400 1.59386 1.60015 1.61208 1.61570 Alpha virt. eigenvalues -- 1.62164 1.62780 1.63751 1.64206 1.64524 Alpha virt. eigenvalues -- 1.65948 1.66333 1.67415 1.68399 1.68538 Alpha virt. eigenvalues -- 1.69463 1.70385 1.70910 1.71506 1.72253 Alpha virt. eigenvalues -- 1.73167 1.74758 1.75174 1.75263 1.75887 Alpha virt. eigenvalues -- 1.76426 1.77914 1.78275 1.79582 1.80127 Alpha virt. eigenvalues -- 1.80457 1.81967 1.82577 1.83291 1.85387 Alpha virt. eigenvalues -- 1.85546 1.86650 1.88061 1.88593 1.89270 Alpha virt. eigenvalues -- 1.89965 1.90733 1.91301 1.91696 1.93981 Alpha virt. eigenvalues -- 1.94997 1.95882 1.96468 1.98105 1.99192 Alpha virt. eigenvalues -- 1.99785 2.00727 2.00881 2.03198 2.03681 Alpha virt. eigenvalues -- 2.04952 2.06581 2.07739 2.08296 2.09668 Alpha virt. eigenvalues -- 2.11411 2.11833 2.12309 2.12633 2.13291 Alpha virt. eigenvalues -- 2.13972 2.15184 2.16392 2.17853 2.18418 Alpha virt. eigenvalues -- 2.19351 2.20406 2.20984 2.22373 2.23690 Alpha virt. eigenvalues -- 2.23879 2.25177 2.25938 2.27134 2.28766 Alpha virt. eigenvalues -- 2.31359 2.31647 2.32986 2.34362 2.35137 Alpha virt. eigenvalues -- 2.36889 2.36957 2.37753 2.38112 2.39985 Alpha virt. eigenvalues -- 2.41987 2.42575 2.44506 2.45665 2.48221 Alpha virt. eigenvalues -- 2.48948 2.50196 2.52271 2.54104 2.54989 Alpha virt. eigenvalues -- 2.55729 2.57389 2.59651 2.60350 2.63170 Alpha virt. eigenvalues -- 2.65971 2.66728 2.68050 2.70636 2.71544 Alpha virt. eigenvalues -- 2.74299 2.76408 2.77763 2.78313 2.81814 Alpha virt. eigenvalues -- 2.84134 2.84560 2.86256 2.89329 2.89996 Alpha virt. eigenvalues -- 2.92458 2.93253 2.96525 2.97643 2.99403 Alpha virt. eigenvalues -- 3.00717 3.02809 3.06420 3.07131 3.08364 Alpha virt. eigenvalues -- 3.09762 3.15303 3.16252 3.17731 3.18531 Alpha virt. eigenvalues -- 3.20529 3.23333 3.23966 3.25167 3.26271 Alpha virt. eigenvalues -- 3.28503 3.29495 3.30948 3.33300 3.34392 Alpha virt. eigenvalues -- 3.34786 3.37257 3.39107 3.40782 3.41018 Alpha virt. eigenvalues -- 3.43051 3.44107 3.44911 3.46246 3.47361 Alpha virt. eigenvalues -- 3.47707 3.49880 3.50948 3.52048 3.52777 Alpha virt. eigenvalues -- 3.54331 3.55805 3.58376 3.60772 3.63392 Alpha virt. eigenvalues -- 3.63669 3.63925 3.64204 3.66850 3.67232 Alpha virt. eigenvalues -- 3.67895 3.69437 3.71641 3.72028 3.72365 Alpha virt. eigenvalues -- 3.75218 3.75375 3.76428 3.77265 3.77588 Alpha virt. eigenvalues -- 3.78754 3.80722 3.83655 3.84910 3.85477 Alpha virt. eigenvalues -- 3.85992 3.87626 3.90364 3.92226 3.92589 Alpha virt. eigenvalues -- 3.93575 3.94184 3.95698 3.97578 3.98210 Alpha virt. eigenvalues -- 3.99377 4.02931 4.03337 4.04688 4.05106 Alpha virt. eigenvalues -- 4.06146 4.06566 4.09707 4.10531 4.10845 Alpha virt. eigenvalues -- 4.13108 4.14206 4.15264 4.17560 4.18227 Alpha virt. eigenvalues -- 4.20507 4.20970 4.22132 4.23666 4.24467 Alpha virt. eigenvalues -- 4.27699 4.28861 4.30473 4.32098 4.33061 Alpha virt. eigenvalues -- 4.35226 4.35874 4.37694 4.38506 4.40957 Alpha virt. eigenvalues -- 4.41718 4.44230 4.44502 4.46207 4.46812 Alpha virt. eigenvalues -- 4.49638 4.50660 4.52714 4.54667 4.56348 Alpha virt. eigenvalues -- 4.56568 4.57954 4.59483 4.60399 4.62604 Alpha virt. eigenvalues -- 4.63842 4.65104 4.65941 4.66915 4.69585 Alpha virt. eigenvalues -- 4.70501 4.72152 4.73992 4.75089 4.77210 Alpha virt. eigenvalues -- 4.81061 4.82919 4.84151 4.85590 4.87424 Alpha virt. eigenvalues -- 4.89208 4.89976 4.92743 4.93558 4.95996 Alpha virt. eigenvalues -- 4.96859 4.98208 4.99357 5.01298 5.04019 Alpha virt. eigenvalues -- 5.06000 5.06313 5.07511 5.08116 5.10020 Alpha virt. eigenvalues -- 5.11605 5.13647 5.14818 5.16126 5.17742 Alpha virt. eigenvalues -- 5.18910 5.20687 5.23880 5.24070 5.24705 Alpha virt. eigenvalues -- 5.26493 5.29276 5.29570 5.32510 5.35729 Alpha virt. eigenvalues -- 5.39629 5.41260 5.41850 5.43903 5.44815 Alpha virt. eigenvalues -- 5.49460 5.49955 5.50981 5.53356 5.55492 Alpha virt. eigenvalues -- 5.59066 5.60780 5.66162 5.67793 5.70220 Alpha virt. eigenvalues -- 5.72229 5.74311 5.77135 5.82555 5.85712 Alpha virt. eigenvalues -- 5.89521 5.91822 5.92437 5.94479 5.94766 Alpha virt. eigenvalues -- 5.96269 6.00155 6.03316 6.08589 6.08838 Alpha virt. eigenvalues -- 6.17860 6.19436 6.22205 6.24395 6.25862 Alpha virt. eigenvalues -- 6.30711 6.32549 6.34366 6.37808 6.41880 Alpha virt. eigenvalues -- 6.43497 6.45669 6.49958 6.51044 6.54532 Alpha virt. eigenvalues -- 6.56008 6.56535 6.59579 6.60607 6.62762 Alpha virt. eigenvalues -- 6.66977 6.68914 6.70287 6.71875 6.76112 Alpha virt. eigenvalues -- 6.77272 6.78332 6.81369 6.82476 6.88150 Alpha virt. eigenvalues -- 6.91766 6.93529 6.94978 6.98033 6.98663 Alpha virt. eigenvalues -- 7.03456 7.07041 7.09668 7.12440 7.15419 Alpha virt. eigenvalues -- 7.16254 7.19884 7.22827 7.24685 7.32788 Alpha virt. eigenvalues -- 7.39417 7.43992 7.54371 7.57370 7.71194 Alpha virt. eigenvalues -- 7.81838 7.88465 7.91564 8.11972 8.28828 Alpha virt. eigenvalues -- 8.34094 13.25443 14.78351 15.01767 15.65317 Alpha virt. eigenvalues -- 17.22473 17.26666 17.64621 17.84389 19.05874 Beta occ. eigenvalues -- -19.36334 -19.32338 -19.31950 -19.30816 -10.36391 Beta occ. eigenvalues -- -10.36262 -10.30039 -10.29994 -10.28133 -1.26464 Beta occ. eigenvalues -- -1.22780 -1.03378 -0.95828 -0.88821 -0.84659 Beta occ. eigenvalues -- -0.78640 -0.71937 -0.69281 -0.61905 -0.60572 Beta occ. eigenvalues -- -0.59825 -0.57943 -0.54363 -0.52753 -0.52648 Beta occ. eigenvalues -- -0.51633 -0.49696 -0.48372 -0.47067 -0.45456 Beta occ. eigenvalues -- -0.44078 -0.43836 -0.42968 -0.40906 -0.36086 Beta occ. eigenvalues -- -0.34910 Beta virt. eigenvalues -- -0.03513 0.02792 0.03493 0.03675 0.04016 Beta virt. eigenvalues -- 0.05323 0.05699 0.05888 0.06055 0.06635 Beta virt. eigenvalues -- 0.07919 0.08090 0.08349 0.10436 0.10944 Beta virt. eigenvalues -- 0.11393 0.11715 0.11885 0.12094 0.12340 Beta virt. eigenvalues -- 0.12585 0.13772 0.14269 0.14431 0.14793 Beta virt. eigenvalues -- 0.15201 0.15286 0.16034 0.16110 0.16769 Beta virt. eigenvalues -- 0.17245 0.18015 0.18619 0.19477 0.20078 Beta virt. eigenvalues -- 0.20466 0.21223 0.21793 0.22151 0.22645 Beta virt. eigenvalues -- 0.22906 0.23414 0.23793 0.24294 0.24825 Beta virt. eigenvalues -- 0.24917 0.25627 0.25900 0.26335 0.27471 Beta virt. eigenvalues -- 0.28097 0.28472 0.29172 0.29841 0.30243 Beta virt. eigenvalues -- 0.30866 0.30987 0.31981 0.32245 0.32369 Beta virt. eigenvalues -- 0.32813 0.33474 0.33999 0.34424 0.34771 Beta virt. eigenvalues -- 0.35050 0.35985 0.36601 0.37075 0.37321 Beta virt. eigenvalues -- 0.37732 0.38234 0.38541 0.38685 0.39188 Beta virt. eigenvalues -- 0.39898 0.40179 0.40849 0.41261 0.41509 Beta virt. eigenvalues -- 0.42070 0.42434 0.42912 0.43570 0.43963 Beta virt. eigenvalues -- 0.44275 0.44470 0.45238 0.46096 0.46325 Beta virt. eigenvalues -- 0.46572 0.47580 0.47754 0.48675 0.48734 Beta virt. eigenvalues -- 0.50307 0.50433 0.50879 0.51584 0.52187 Beta virt. eigenvalues -- 0.53036 0.53515 0.53756 0.54393 0.54919 Beta virt. eigenvalues -- 0.55577 0.56120 0.56457 0.57049 0.57931 Beta virt. eigenvalues -- 0.58341 0.58895 0.60046 0.60458 0.60687 Beta virt. eigenvalues -- 0.61605 0.61980 0.62279 0.62954 0.64350 Beta virt. eigenvalues -- 0.65176 0.65487 0.66127 0.66753 0.67771 Beta virt. eigenvalues -- 0.69724 0.70780 0.71412 0.71628 0.72509 Beta virt. eigenvalues -- 0.73574 0.74266 0.75041 0.75516 0.75785 Beta virt. eigenvalues -- 0.76540 0.77137 0.77624 0.78020 0.78276 Beta virt. eigenvalues -- 0.79293 0.79510 0.80317 0.81625 0.82363 Beta virt. eigenvalues -- 0.82730 0.82912 0.83924 0.84870 0.84985 Beta virt. eigenvalues -- 0.85835 0.86184 0.86471 0.87670 0.87907 Beta virt. eigenvalues -- 0.88178 0.88638 0.90070 0.90204 0.91365 Beta virt. eigenvalues -- 0.91393 0.92243 0.92584 0.93329 0.94367 Beta virt. eigenvalues -- 0.94758 0.95325 0.95669 0.96084 0.97125 Beta virt. eigenvalues -- 0.97795 0.98542 0.98776 0.99734 1.00458 Beta virt. eigenvalues -- 1.00952 1.01564 1.02418 1.03288 1.04055 Beta virt. eigenvalues -- 1.04430 1.04900 1.05791 1.06077 1.06558 Beta virt. eigenvalues -- 1.07510 1.08366 1.08567 1.09164 1.09694 Beta virt. eigenvalues -- 1.10189 1.11179 1.12183 1.12414 1.12873 Beta virt. eigenvalues -- 1.13615 1.15211 1.15429 1.16003 1.16778 Beta virt. eigenvalues -- 1.17767 1.18175 1.19697 1.20355 1.20494 Beta virt. eigenvalues -- 1.21550 1.21743 1.22636 1.23547 1.24545 Beta virt. eigenvalues -- 1.25477 1.25684 1.26952 1.28269 1.28437 Beta virt. eigenvalues -- 1.30129 1.30601 1.31226 1.32375 1.33030 Beta virt. eigenvalues -- 1.33604 1.34201 1.35237 1.35484 1.37027 Beta virt. eigenvalues -- 1.38719 1.38875 1.39636 1.40687 1.41279 Beta virt. eigenvalues -- 1.42005 1.42836 1.44533 1.44926 1.45546 Beta virt. eigenvalues -- 1.45860 1.46053 1.47742 1.48323 1.48757 Beta virt. eigenvalues -- 1.49914 1.51160 1.51876 1.52296 1.53019 Beta virt. eigenvalues -- 1.53944 1.55013 1.55637 1.56176 1.56946 Beta virt. eigenvalues -- 1.57557 1.58423 1.59502 1.60075 1.61234 Beta virt. eigenvalues -- 1.61706 1.62198 1.62842 1.63783 1.64232 Beta virt. eigenvalues -- 1.64583 1.65981 1.66391 1.67468 1.68549 Beta virt. eigenvalues -- 1.68573 1.69551 1.70456 1.70952 1.71563 Beta virt. eigenvalues -- 1.72329 1.73245 1.74810 1.75268 1.75301 Beta virt. eigenvalues -- 1.75964 1.76485 1.78014 1.78347 1.79642 Beta virt. eigenvalues -- 1.80164 1.80568 1.82092 1.82659 1.83411 Beta virt. eigenvalues -- 1.85477 1.85596 1.86707 1.88144 1.88673 Beta virt. eigenvalues -- 1.89332 1.90047 1.90778 1.91363 1.91824 Beta virt. eigenvalues -- 1.94061 1.95053 1.95980 1.96585 1.98222 Beta virt. eigenvalues -- 1.99473 1.99948 2.01071 2.01290 2.03457 Beta virt. eigenvalues -- 2.03926 2.05298 2.06842 2.07930 2.08541 Beta virt. eigenvalues -- 2.09880 2.11752 2.12191 2.12682 2.13064 Beta virt. eigenvalues -- 2.13522 2.14167 2.15468 2.17442 2.18184 Beta virt. eigenvalues -- 2.18716 2.19504 2.20602 2.21207 2.22643 Beta virt. eigenvalues -- 2.24190 2.24446 2.25459 2.26067 2.27327 Beta virt. eigenvalues -- 2.28895 2.31766 2.31913 2.33177 2.34581 Beta virt. eigenvalues -- 2.35508 2.37108 2.37344 2.37968 2.38282 Beta virt. eigenvalues -- 2.40338 2.42293 2.42870 2.44766 2.45769 Beta virt. eigenvalues -- 2.48529 2.49092 2.50464 2.52539 2.54206 Beta virt. eigenvalues -- 2.55164 2.56027 2.57712 2.59988 2.60743 Beta virt. eigenvalues -- 2.63321 2.66153 2.67070 2.68246 2.70861 Beta virt. eigenvalues -- 2.71701 2.74619 2.76785 2.77929 2.78416 Beta virt. eigenvalues -- 2.82028 2.84267 2.84806 2.86443 2.89466 Beta virt. eigenvalues -- 2.90332 2.92598 2.93566 2.96658 2.97835 Beta virt. eigenvalues -- 2.99639 3.01163 3.03034 3.06590 3.07438 Beta virt. eigenvalues -- 3.08472 3.09965 3.15395 3.16352 3.17792 Beta virt. eigenvalues -- 3.18662 3.20772 3.23916 3.24177 3.25245 Beta virt. eigenvalues -- 3.26412 3.29260 3.29669 3.31131 3.33895 Beta virt. eigenvalues -- 3.34437 3.34947 3.37407 3.39210 3.40916 Beta virt. eigenvalues -- 3.41278 3.43126 3.44167 3.44982 3.46317 Beta virt. eigenvalues -- 3.47413 3.47806 3.49923 3.51033 3.52143 Beta virt. eigenvalues -- 3.52818 3.54380 3.55910 3.58456 3.60811 Beta virt. eigenvalues -- 3.63443 3.63738 3.64033 3.64241 3.66867 Beta virt. eigenvalues -- 3.67272 3.67934 3.69473 3.71739 3.72052 Beta virt. eigenvalues -- 3.72399 3.75285 3.75407 3.76446 3.77300 Beta virt. eigenvalues -- 3.77608 3.78798 3.80728 3.83682 3.85003 Beta virt. eigenvalues -- 3.85529 3.86041 3.87674 3.90400 3.92256 Beta virt. eigenvalues -- 3.92669 3.93622 3.94248 3.95759 3.97670 Beta virt. eigenvalues -- 3.98334 3.99406 4.03013 4.03406 4.04754 Beta virt. eigenvalues -- 4.05184 4.06188 4.06601 4.09819 4.10598 Beta virt. eigenvalues -- 4.10943 4.13236 4.14303 4.15315 4.17602 Beta virt. eigenvalues -- 4.18275 4.20620 4.21103 4.22498 4.23775 Beta virt. eigenvalues -- 4.24530 4.27933 4.28954 4.30527 4.32379 Beta virt. eigenvalues -- 4.33258 4.35434 4.35947 4.38515 4.39490 Beta virt. eigenvalues -- 4.41516 4.41900 4.44502 4.44942 4.46892 Beta virt. eigenvalues -- 4.47351 4.49708 4.51142 4.53495 4.54808 Beta virt. eigenvalues -- 4.56508 4.56621 4.58291 4.59720 4.60438 Beta virt. eigenvalues -- 4.62653 4.63916 4.65175 4.65993 4.67006 Beta virt. eigenvalues -- 4.69735 4.70803 4.72237 4.74091 4.75526 Beta virt. eigenvalues -- 4.77359 4.81171 4.83408 4.84183 4.85676 Beta virt. eigenvalues -- 4.87905 4.89326 4.90052 4.92800 4.93631 Beta virt. eigenvalues -- 4.96068 4.96910 4.98320 4.99543 5.01514 Beta virt. eigenvalues -- 5.04093 5.06063 5.06357 5.07567 5.08166 Beta virt. eigenvalues -- 5.10119 5.11648 5.13684 5.14870 5.16183 Beta virt. eigenvalues -- 5.17777 5.18997 5.20740 5.23954 5.24126 Beta virt. eigenvalues -- 5.24810 5.26525 5.29382 5.29605 5.32529 Beta virt. eigenvalues -- 5.35794 5.39687 5.41278 5.41889 5.43931 Beta virt. eigenvalues -- 5.44841 5.49500 5.49988 5.51000 5.53405 Beta virt. eigenvalues -- 5.55560 5.59177 5.60850 5.66277 5.68019 Beta virt. eigenvalues -- 5.70247 5.72668 5.74325 5.77480 5.83099 Beta virt. eigenvalues -- 5.86009 5.89624 5.92010 5.92893 5.95072 Beta virt. eigenvalues -- 5.96159 5.96552 6.00396 6.03482 6.08706 Beta virt. eigenvalues -- 6.09528 6.18184 6.22145 6.24679 6.26514 Beta virt. eigenvalues -- 6.27767 6.31252 6.33751 6.34880 6.38159 Beta virt. eigenvalues -- 6.43546 6.43924 6.46459 6.51027 6.51848 Beta virt. eigenvalues -- 6.55101 6.56157 6.57051 6.60216 6.62043 Beta virt. eigenvalues -- 6.64482 6.67197 6.69650 6.71454 6.72768 Beta virt. eigenvalues -- 6.76424 6.80394 6.82393 6.82790 6.84152 Beta virt. eigenvalues -- 6.89122 6.92684 6.95086 6.95449 6.98596 Beta virt. eigenvalues -- 7.00616 7.04936 7.07747 7.10908 7.14674 Beta virt. eigenvalues -- 7.16403 7.17537 7.20818 7.23410 7.27255 Beta virt. eigenvalues -- 7.33210 7.40823 7.46212 7.55137 7.57544 Beta virt. eigenvalues -- 7.71291 7.82538 7.88791 7.92761 8.12004 Beta virt. eigenvalues -- 8.29801 8.34106 13.28347 14.79594 15.01796 Beta virt. eigenvalues -- 15.65448 17.22475 17.26679 17.64628 17.84410 Beta virt. eigenvalues -- 19.05871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.411085 0.271553 0.002432 -0.076094 0.092742 0.048065 2 C 0.271553 6.277048 0.339477 0.620706 -0.403045 -0.238295 3 H 0.002432 0.339477 0.412134 -0.045941 0.014250 0.012073 4 H -0.076094 0.620706 -0.045941 0.595108 -0.208674 -0.121785 5 C 0.092742 -0.403045 0.014250 -0.208674 6.283153 0.493552 6 H 0.048065 -0.238295 0.012073 -0.121785 0.493552 0.803084 7 C -0.008117 0.133119 -0.021072 0.020487 -0.162268 -0.200232 8 H 0.009256 -0.064390 -0.038524 0.000439 -0.164393 0.006278 9 C 0.001150 0.008927 0.007778 0.009201 -0.006989 -0.068590 10 H -0.021383 0.011654 0.007124 0.002355 -0.057215 0.001640 11 H -0.003599 0.014850 -0.005508 0.009036 -0.055900 -0.051281 12 C -0.001899 0.001607 0.001612 -0.000427 -0.010849 0.005397 13 H -0.000440 -0.000390 0.000018 0.000079 0.002970 0.000005 14 H -0.000278 0.001617 0.000736 0.000026 0.003551 -0.000048 15 H 0.000080 0.000020 0.000111 -0.000130 0.001416 0.000292 16 O -0.011041 0.092932 0.015440 0.042375 -0.072442 -0.075392 17 O -0.002203 0.026133 0.006310 -0.010243 -0.112378 0.091354 18 O 0.003298 0.000506 0.005864 -0.004593 0.041083 0.036333 19 O -0.001992 -0.003256 -0.000720 0.001116 0.029307 -0.004783 20 H 0.000097 -0.001653 -0.000210 0.000017 -0.011769 -0.002910 7 8 9 10 11 12 1 H -0.008117 0.009256 0.001150 -0.021383 -0.003599 -0.001899 2 C 0.133119 -0.064390 0.008927 0.011654 0.014850 0.001607 3 H -0.021072 -0.038524 0.007778 0.007124 -0.005508 0.001612 4 H 0.020487 0.000439 0.009201 0.002355 0.009036 -0.000427 5 C -0.162268 -0.164393 -0.006989 -0.057215 -0.055900 -0.010849 6 H -0.200232 0.006278 -0.068590 0.001640 -0.051281 0.005397 7 C 6.020907 0.076289 -0.185118 0.008743 -0.084622 0.038154 8 H 0.076289 0.927014 -0.090761 -0.011525 0.025665 -0.042546 9 C -0.185118 -0.090761 6.057914 0.248477 0.500288 -0.007978 10 H 0.008743 -0.011525 0.248477 0.631249 -0.090734 -0.095156 11 H -0.084622 0.025665 0.500288 -0.090734 0.560722 -0.035891 12 C 0.038154 -0.042546 -0.007978 -0.095156 -0.035891 6.053704 13 H -0.015955 -0.011740 -0.003311 0.012664 -0.012594 0.352658 14 H -0.000352 -0.025276 0.021686 -0.004701 -0.007453 0.400408 15 H -0.002584 0.004191 -0.033686 -0.015861 0.008676 0.436444 16 O -0.047923 0.013078 0.013457 0.000879 0.002756 0.000321 17 O -0.048624 -0.007108 -0.003849 0.000240 -0.001933 -0.000590 18 O -0.294888 0.006718 0.029160 -0.008859 0.000132 -0.001383 19 O -0.145356 -0.015143 -0.050072 0.018647 -0.001509 0.017591 20 H 0.015967 0.002561 0.023078 -0.001459 0.003092 -0.005291 13 14 15 16 17 18 1 H -0.000440 -0.000278 0.000080 -0.011041 -0.002203 0.003298 2 C -0.000390 0.001617 0.000020 0.092932 0.026133 0.000506 3 H 0.000018 0.000736 0.000111 0.015440 0.006310 0.005864 4 H 0.000079 0.000026 -0.000130 0.042375 -0.010243 -0.004593 5 C 0.002970 0.003551 0.001416 -0.072442 -0.112378 0.041083 6 H 0.000005 -0.000048 0.000292 -0.075392 0.091354 0.036333 7 C -0.015955 -0.000352 -0.002584 -0.047923 -0.048624 -0.294888 8 H -0.011740 -0.025276 0.004191 0.013078 -0.007108 0.006718 9 C -0.003311 0.021686 -0.033686 0.013457 -0.003849 0.029160 10 H 0.012664 -0.004701 -0.015861 0.000879 0.000240 -0.008859 11 H -0.012594 -0.007453 0.008676 0.002756 -0.001933 0.000132 12 C 0.352658 0.400408 0.436444 0.000321 -0.000590 -0.001383 13 H 0.335952 0.015112 -0.006723 -0.000263 -0.000202 0.006566 14 H 0.015112 0.356995 -0.006854 0.000414 -0.000002 -0.003537 15 H -0.006723 -0.006854 0.365964 -0.000067 0.000006 0.003041 16 O -0.000263 0.000414 -0.000067 8.525568 -0.249964 -0.015632 17 O -0.000202 -0.000002 0.000006 -0.249964 8.709180 0.001785 18 O 0.006566 -0.003537 0.003041 -0.015632 0.001785 8.852482 19 O 0.011511 0.000100 -0.000379 0.011587 -0.001477 -0.131525 20 H -0.000637 -0.000098 -0.000430 -0.001047 0.000734 0.015885 19 20 1 H -0.001992 0.000097 2 C -0.003256 -0.001653 3 H -0.000720 -0.000210 4 H 0.001116 0.000017 5 C 0.029307 -0.011769 6 H -0.004783 -0.002910 7 C -0.145356 0.015967 8 H -0.015143 0.002561 9 C -0.050072 0.023078 10 H 0.018647 -0.001459 11 H -0.001509 0.003092 12 C 0.017591 -0.005291 13 H 0.011511 -0.000637 14 H 0.000100 -0.000098 15 H -0.000379 -0.000430 16 O 0.011587 -0.001047 17 O -0.001477 0.000734 18 O -0.131525 0.015885 19 O 8.436132 0.148090 20 H 0.148090 0.659225 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003632 0.012854 -0.000046 0.006539 -0.014039 -0.004622 2 C 0.012854 -0.022028 -0.004684 -0.016538 0.040105 0.021997 3 H -0.000046 -0.004684 0.002504 -0.001528 -0.000907 0.001692 4 H 0.006539 -0.016538 -0.001528 -0.016607 0.027459 0.010011 5 C -0.014039 0.040105 -0.000907 0.027459 -0.056294 -0.005736 6 H -0.004622 0.021997 0.001692 0.010011 -0.005736 -0.013591 7 C 0.001058 -0.004271 0.002080 -0.003667 -0.018646 -0.005841 8 H -0.000546 0.008065 0.002599 0.000446 0.000324 0.000254 9 C -0.000125 -0.000966 -0.000745 0.000420 0.003517 0.001855 10 H 0.000543 -0.003605 -0.000542 -0.000546 0.001762 0.000567 11 H 0.000670 -0.002148 0.000046 -0.000559 0.003239 0.002408 12 C 0.000200 -0.001011 -0.000199 -0.000090 -0.002630 -0.000233 13 H 0.000052 -0.000312 -0.000059 -0.000023 -0.000587 -0.000004 14 H 0.000095 -0.000312 -0.000048 -0.000059 -0.000996 -0.000018 15 H -0.000072 0.000230 0.000004 0.000035 0.000547 0.000006 16 O 0.001338 -0.028224 0.004721 -0.014245 0.008570 -0.009244 17 O 0.000533 0.002966 -0.003041 0.003746 0.003312 0.002927 18 O 0.000104 -0.000867 -0.000168 -0.000178 -0.001329 0.001431 19 O 0.000026 0.000356 -0.000034 0.000079 -0.001019 -0.001941 20 H 0.000026 -0.000077 -0.000019 -0.000024 0.000187 0.000698 7 8 9 10 11 12 1 H 0.001058 -0.000546 -0.000125 0.000543 0.000670 0.000200 2 C -0.004271 0.008065 -0.000966 -0.003605 -0.002148 -0.001011 3 H 0.002080 0.002599 -0.000745 -0.000542 0.000046 -0.000199 4 H -0.003667 0.000446 0.000420 -0.000546 -0.000559 -0.000090 5 C -0.018646 0.000324 0.003517 0.001762 0.003239 -0.002630 6 H -0.005841 0.000254 0.001855 0.000567 0.002408 -0.000233 7 C 0.048973 -0.038797 -0.001523 0.002988 -0.000150 0.005957 8 H -0.038797 0.028148 0.005356 -0.000352 0.001385 -0.005898 9 C -0.001523 0.005356 -0.001492 -0.002621 -0.001199 -0.001841 10 H 0.002988 -0.000352 -0.002621 0.001093 -0.000485 0.001009 11 H -0.000150 0.001385 -0.001199 -0.000485 -0.003278 -0.000299 12 C 0.005957 -0.005898 -0.001841 0.001009 -0.000299 0.003523 13 H 0.001587 -0.000564 -0.001204 0.000211 -0.000301 0.000833 14 H 0.001304 -0.002456 -0.001623 0.000504 0.000053 0.001896 15 H -0.000122 0.000897 0.001448 -0.000611 0.000115 -0.002224 16 O 0.025743 -0.000430 0.000120 -0.000003 0.000021 0.000984 17 O -0.003921 -0.000479 0.000177 -0.000012 0.000209 -0.000163 18 O -0.002222 0.002588 -0.000130 -0.000023 0.000400 0.000326 19 O 0.001864 -0.000602 0.000164 0.000041 -0.000046 0.000154 20 H -0.000605 0.000332 -0.000191 -0.000023 -0.000089 -0.000094 13 14 15 16 17 18 1 H 0.000052 0.000095 -0.000072 0.001338 0.000533 0.000104 2 C -0.000312 -0.000312 0.000230 -0.028224 0.002966 -0.000867 3 H -0.000059 -0.000048 0.000004 0.004721 -0.003041 -0.000168 4 H -0.000023 -0.000059 0.000035 -0.014245 0.003746 -0.000178 5 C -0.000587 -0.000996 0.000547 0.008570 0.003312 -0.001329 6 H -0.000004 -0.000018 0.000006 -0.009244 0.002927 0.001431 7 C 0.001587 0.001304 -0.000122 0.025743 -0.003921 -0.002222 8 H -0.000564 -0.002456 0.000897 -0.000430 -0.000479 0.002588 9 C -0.001204 -0.001623 0.001448 0.000120 0.000177 -0.000130 10 H 0.000211 0.000504 -0.000611 -0.000003 -0.000012 -0.000023 11 H -0.000301 0.000053 0.000115 0.000021 0.000209 0.000400 12 C 0.000833 0.001896 -0.002224 0.000984 -0.000163 0.000326 13 H 0.000021 0.000891 -0.000825 0.000227 -0.000034 0.000293 14 H 0.000891 0.002867 -0.002277 0.000104 -0.000001 0.000180 15 H -0.000825 -0.002277 0.003024 -0.000031 -0.000006 -0.000263 16 O 0.000227 0.000104 -0.000031 0.455229 -0.153712 -0.001022 17 O -0.000034 -0.000001 -0.000006 -0.153712 0.856135 0.000569 18 O 0.000293 0.000180 -0.000263 -0.001022 0.000569 0.001061 19 O -0.000010 0.000043 -0.000016 0.000813 -0.000975 0.000328 20 H -0.000030 0.000005 -0.000014 -0.000104 0.000145 -0.000151 19 20 1 H 0.000026 0.000026 2 C 0.000356 -0.000077 3 H -0.000034 -0.000019 4 H 0.000079 -0.000024 5 C -0.001019 0.000187 6 H -0.001941 0.000698 7 C 0.001864 -0.000605 8 H -0.000602 0.000332 9 C 0.000164 -0.000191 10 H 0.000041 -0.000023 11 H -0.000046 -0.000089 12 C 0.000154 -0.000094 13 H -0.000010 -0.000030 14 H 0.000043 0.000005 15 H -0.000016 -0.000014 16 O 0.000813 -0.000104 17 O -0.000975 0.000145 18 O 0.000328 -0.000151 19 O 0.000902 -0.000218 20 H -0.000218 0.000231 Mulliken charges and spin densities: 1 2 1 H 0.287289 0.000957 2 C -1.089123 0.001531 3 H 0.286616 0.001627 4 H 0.166942 -0.005330 5 C 0.303897 -0.013160 6 H 0.265243 0.002615 7 C 0.903443 0.011790 8 H 0.399917 0.000274 9 C -0.470763 -0.000604 10 H 0.363221 -0.000104 11 H 0.225807 -0.000006 12 C -1.105887 0.000201 13 H 0.314719 0.000164 14 H 0.247956 0.000152 15 H 0.246474 -0.000157 16 O -0.245036 0.290855 17 O -0.397166 0.708375 18 O -0.542436 0.000927 19 O -0.317871 -0.000090 20 H 0.156758 -0.000014 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.348275 -0.001216 5 C 0.569140 -0.010545 7 C 1.303359 0.012064 9 C 0.118265 -0.000715 12 C -0.296738 0.000359 16 O -0.245036 0.290855 17 O -0.397166 0.708375 18 O -0.542436 0.000927 19 O -0.161112 -0.000104 Electronic spatial extent (au): = 1430.5679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4557 Y= 1.9303 Z= 0.9086 Tot= 2.5827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3546 YY= -49.7745 ZZ= -54.7422 XY= -0.1797 XZ= 1.9459 YZ= -1.9778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3975 YY= 6.1826 ZZ= 1.2149 XY= -0.1797 XZ= 1.9459 YZ= -1.9778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6799 YYY= -28.7970 ZZZ= -1.6905 XYY= 9.9952 XXY= 7.9098 XXZ= 2.9901 XZZ= 3.3276 YZZ= -2.5698 YYZ= 5.6353 XYZ= -1.9003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.5705 YYYY= -433.2942 ZZZZ= -152.7979 XXXY= 20.6627 XXXZ= -1.9796 YYYX= -6.1116 YYYZ= -19.0398 ZZZX= -3.1290 ZZZY= -6.3174 XXYY= -278.5127 XXZZ= -222.7532 YYZZ= -105.3007 XXYZ= 1.1222 YYXZ= 0.6888 ZZXY= -1.9619 N-N= 5.006753336609D+02 E-N=-2.168057730230D+03 KE= 4.946824715299D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00020 0.91079 0.32499 0.30381 2 C(13) 0.00585 6.57795 2.34718 2.19417 3 H(1) -0.00013 -0.60208 -0.21484 -0.20083 4 H(1) -0.00038 -1.72001 -0.61374 -0.57373 5 C(13) -0.00988 -11.10773 -3.96351 -3.70514 6 H(1) 0.00204 9.09724 3.24612 3.03451 7 C(13) 0.00136 1.52601 0.54452 0.50902 8 H(1) -0.00014 -0.62949 -0.22462 -0.20997 9 C(13) -0.00062 -0.69471 -0.24789 -0.23173 10 H(1) 0.00001 0.04782 0.01706 0.01595 11 H(1) 0.00004 0.16859 0.06016 0.05624 12 C(13) 0.00001 0.01457 0.00520 0.00486 13 H(1) 0.00001 0.03355 0.01197 0.01119 14 H(1) 0.00000 -0.00292 -0.00104 -0.00097 15 H(1) 0.00000 -0.00511 -0.00182 -0.00171 16 O(17) 0.04136 -25.07427 -8.94712 -8.36388 17 O(17) 0.03823 -23.17504 -8.26943 -7.73036 18 O(17) 0.00107 -0.64577 -0.23043 -0.21540 19 O(17) 0.00008 -0.05145 -0.01836 -0.01716 20 H(1) 0.00000 -0.01504 -0.00537 -0.00502 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000250 0.001663 -0.001413 2 Atom -0.007514 0.018385 -0.010870 3 Atom -0.003082 0.006964 -0.003882 4 Atom -0.005207 0.010346 -0.005139 5 Atom 0.007034 -0.001712 -0.005322 6 Atom 0.005408 -0.009361 0.003953 7 Atom 0.010356 -0.005332 -0.005025 8 Atom 0.006410 -0.003293 -0.003117 9 Atom 0.002354 -0.000958 -0.001396 10 Atom 0.001765 -0.000412 -0.001353 11 Atom 0.002035 -0.001163 -0.000873 12 Atom 0.001512 -0.000689 -0.000822 13 Atom 0.001549 -0.000774 -0.000775 14 Atom 0.001338 -0.000637 -0.000701 15 Atom 0.000945 -0.000430 -0.000515 16 Atom -0.433789 1.131536 -0.697747 17 Atom -0.828733 2.116752 -1.288020 18 Atom 0.013727 -0.006304 -0.007423 19 Atom 0.004307 -0.001214 -0.003093 20 Atom 0.002185 0.000125 -0.002310 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003190 -0.002434 0.003060 2 Atom 0.004009 0.001942 0.011903 3 Atom -0.004412 0.000372 -0.001780 4 Atom -0.003280 -0.000077 0.007346 5 Atom -0.009065 -0.006550 0.006764 6 Atom -0.004214 -0.013131 0.004400 7 Atom -0.004025 0.001543 -0.000202 8 Atom -0.003173 0.004043 -0.001381 9 Atom -0.001028 -0.000173 -0.000070 10 Atom -0.001807 -0.000452 0.000289 11 Atom -0.000894 -0.001457 0.000396 12 Atom -0.000498 -0.000081 -0.000015 13 Atom 0.000021 -0.000054 -0.000008 14 Atom -0.000473 0.000398 -0.000093 15 Atom -0.000363 -0.000124 0.000024 16 Atom 0.857952 -0.265420 -0.477549 17 Atom 1.593377 -0.395388 -0.868142 18 Atom -0.000067 -0.000496 -0.000062 19 Atom 0.004361 -0.003128 -0.001609 20 Atom 0.003873 -0.001895 -0.001711 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.850 -0.660 -0.617 0.3784 -0.2892 0.8793 1 H(1) Bbb -0.0026 -1.392 -0.497 -0.464 0.7556 0.6452 -0.1130 Bcc 0.0061 3.242 1.157 1.081 -0.5346 0.7072 0.4627 Baa -0.0151 -2.031 -0.725 -0.677 -0.0684 -0.3266 0.9427 2 C(13) Bbb -0.0081 -1.089 -0.389 -0.363 0.9874 -0.1571 0.0172 Bcc 0.0233 3.120 1.113 1.041 0.1425 0.9320 0.3332 Baa -0.0049 -2.588 -0.924 -0.863 0.8562 0.3735 0.3569 3 H(1) Bbb -0.0040 -2.149 -0.767 -0.717 -0.3832 -0.0042 0.9237 Bcc 0.0089 4.738 1.691 1.580 -0.3465 0.9276 -0.1395 Baa -0.0085 -4.548 -1.623 -1.517 -0.3684 -0.3922 0.8429 4 H(1) Bbb -0.0053 -2.803 -1.000 -0.935 0.9157 0.0033 0.4018 Bcc 0.0138 7.350 2.623 2.452 -0.1604 0.9199 0.3579 Baa -0.0105 -1.413 -0.504 -0.471 -0.0378 -0.6324 0.7737 5 C(13) Bbb -0.0061 -0.812 -0.290 -0.271 0.6482 0.5738 0.5007 Bcc 0.0166 2.225 0.794 0.742 0.7605 -0.5205 -0.3882 Baa -0.0107 -5.709 -2.037 -1.904 0.0606 0.9697 -0.2369 6 H(1) Bbb -0.0084 -4.499 -1.605 -1.501 0.7028 0.1271 0.7000 Bcc 0.0191 10.208 3.642 3.405 0.7088 -0.2089 -0.6737 Baa -0.0063 -0.849 -0.303 -0.283 0.2445 0.9594 -0.1410 7 C(13) Bbb -0.0051 -0.691 -0.246 -0.230 -0.0567 0.1593 0.9856 Bcc 0.0115 1.540 0.549 0.514 0.9680 -0.2330 0.0934 Baa -0.0047 -2.503 -0.893 -0.835 -0.2075 0.4072 0.8895 8 H(1) Bbb -0.0042 -2.232 -0.796 -0.744 0.3795 0.8715 -0.3104 Bcc 0.0089 4.735 1.690 1.579 0.9016 -0.2731 0.3354 Baa -0.0015 -0.196 -0.070 -0.065 0.1608 0.4487 0.8791 9 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.2236 0.8510 -0.4753 Bcc 0.0027 0.356 0.127 0.119 0.9613 -0.2729 -0.0365 Baa -0.0015 -0.777 -0.277 -0.259 0.3120 0.7133 -0.6276 10 H(1) Bbb -0.0014 -0.745 -0.266 -0.249 0.3968 0.5024 0.7682 Bcc 0.0029 1.523 0.543 0.508 0.8633 -0.4887 -0.1263 Baa -0.0015 -0.792 -0.282 -0.264 0.3139 -0.2552 0.9145 11 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.3105 0.9378 0.1552 Bcc 0.0029 1.535 0.548 0.512 0.8973 -0.2352 -0.3736 Baa -0.0008 -0.114 -0.041 -0.038 0.1406 0.5292 0.8368 12 C(13) Bbb -0.0008 -0.104 -0.037 -0.035 0.1596 0.8220 -0.5466 Bcc 0.0016 0.218 0.078 0.073 0.9771 -0.2104 -0.0311 Baa -0.0008 -0.418 -0.149 -0.139 0.0110 0.6719 0.7406 13 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 -0.0224 0.7406 -0.6715 Bcc 0.0016 0.827 0.295 0.276 0.9997 0.0092 -0.0232 Baa -0.0008 -0.414 -0.148 -0.138 -0.1580 0.1189 0.9803 14 H(1) Bbb -0.0007 -0.397 -0.142 -0.132 0.2355 0.9686 -0.0795 Bcc 0.0015 0.811 0.290 0.271 0.9589 -0.2183 0.1810 Baa -0.0005 -0.283 -0.101 -0.094 0.2013 0.5379 0.8186 15 H(1) Bbb -0.0005 -0.275 -0.098 -0.092 0.1528 0.8082 -0.5687 Bcc 0.0010 0.558 0.199 0.186 0.9675 -0.2396 -0.0805 Baa -0.8676 62.777 22.401 20.940 0.6734 -0.1145 0.7304 16 O(17) Bbb -0.7694 55.676 19.867 18.572 -0.6234 0.4432 0.6442 Bcc 1.6370 -118.454 -42.267 -39.512 0.3975 0.8891 -0.2270 Baa -1.5317 110.834 39.548 36.970 0.8763 -0.2914 0.3836 17 O(17) Bbb -1.4930 108.033 38.549 36.036 -0.2801 0.3396 0.8979 Bcc 3.0247 -218.867 -78.097 -73.006 0.3919 0.8943 -0.2159 Baa -0.0074 0.538 0.192 0.180 0.0236 0.0558 0.9982 18 O(17) Bbb -0.0063 0.456 0.163 0.152 0.0019 0.9984 -0.0559 Bcc 0.0137 -0.994 -0.355 -0.332 0.9997 -0.0033 -0.0234 Baa -0.0042 0.307 0.109 0.102 0.3371 0.0147 0.9413 19 O(17) Bbb -0.0036 0.261 0.093 0.087 -0.4344 0.8895 0.1417 Bcc 0.0078 -0.567 -0.202 -0.189 0.8352 0.4567 -0.3062 Baa -0.0032 -1.708 -0.609 -0.570 -0.0929 0.5389 0.8372 20 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 0.6509 -0.6034 0.4607 Bcc 0.0059 3.173 1.132 1.059 0.7535 0.5877 -0.2947 --------------------------------------------------------------------------------- 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 0.001742504 -0.002203909 -0.002558672 2 6 -0.000804934 -0.000775781 -0.000072832 3 1 -0.000085593 -0.002442541 0.003108578 4 1 -0.003697755 -0.000814236 -0.001034629 5 6 0.004177391 -0.001845476 -0.003805560 6 1 -0.000806932 0.001484820 -0.002337326 7 6 -0.001233357 -0.005127242 0.000060955 8 1 0.000082322 -0.000132601 0.003304042 9 6 0.000676860 -0.000504031 -0.000503157 10 1 -0.000337117 -0.003802132 -0.000023529 11 1 0.000368387 0.000577111 -0.003710956 12 6 0.000838061 0.000481051 0.000179051 13 1 0.001215682 0.003546542 -0.000149664 14 1 0.000671494 -0.000908886 0.003953654 15 1 0.003271804 -0.002142753 -0.001796261 16 8 0.010775759 -0.001246054 0.013528539 17 8 -0.018359126 0.005901212 -0.008942012 18 8 0.000149774 0.002081206 0.016311506 19 8 0.008684897 -0.001404279 -0.016253797 20 1 -0.007330119 0.009277980 0.000742071 ------------------------------------------------------------------- Cartesian Forces: Max 0.018359126 RMS 0.005345248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021197909 RMS 0.003939301 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 --- 0.00293 0.00331 0.00332 0.00447 0.00456 Eigenvalues --- 0.00669 0.01241 0.03480 0.03646 0.03778 Eigenvalues --- 0.04552 0.04801 0.04949 0.05466 0.05561 Eigenvalues --- 0.05563 0.05796 0.07803 0.07957 0.08335 Eigenvalues --- 0.12210 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16962 0.17683 Eigenvalues --- 0.19167 0.20432 0.21925 0.25000 0.25000 Eigenvalues --- 0.28899 0.29158 0.29165 0.30042 0.33717 Eigenvalues --- 0.33971 0.34012 0.34038 0.34089 0.34141 Eigenvalues --- 0.34304 0.34331 0.34393 0.34540 0.34876 Eigenvalues --- 0.36454 0.40405 0.52509 0.61500 RFO step: Lambda=-3.86298691D-03 EMin= 2.93134038D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04195631 RMS(Int)= 0.00180010 Iteration 2 RMS(Cart)= 0.00165758 RMS(Int)= 0.00001410 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06820 -0.00375 0.00000 -0.01082 -0.01082 2.05738 R2 2.07181 -0.00387 0.00000 -0.01122 -0.01122 2.06058 R3 2.06775 -0.00388 0.00000 -0.01118 -0.01118 2.05657 R4 2.87880 -0.00679 0.00000 -0.02230 -0.02230 2.85650 R5 2.06428 -0.00281 0.00000 -0.00804 -0.00804 2.05624 R6 2.89660 -0.00752 0.00000 -0.02544 -0.02544 2.87116 R7 2.79176 -0.00986 0.00000 -0.02796 -0.02796 2.76381 R8 2.07810 -0.00321 0.00000 -0.00942 -0.00942 2.06868 R9 2.90213 -0.00729 0.00000 -0.02490 -0.02490 2.87723 R10 2.71007 -0.01010 0.00000 -0.02475 -0.02475 2.68532 R11 2.07267 -0.00380 0.00000 -0.01103 -0.01103 2.06164 R12 2.07310 -0.00374 0.00000 -0.01088 -0.01088 2.06223 R13 2.89674 -0.00643 0.00000 -0.02176 -0.02176 2.87498 R14 2.06672 -0.00372 0.00000 -0.01070 -0.01070 2.05602 R15 2.07379 -0.00407 0.00000 -0.01186 -0.01186 2.06193 R16 2.07093 -0.00430 0.00000 -0.01244 -0.01244 2.05849 R17 2.49772 -0.02120 0.00000 -0.03425 -0.03425 2.46347 R18 2.76678 -0.01741 0.00000 -0.04725 -0.04725 2.71952 R19 1.84115 -0.01182 0.00000 -0.02235 -0.02235 1.81880 A1 1.89709 0.00062 0.00000 0.00251 0.00249 1.89958 A2 1.88567 0.00059 0.00000 0.00416 0.00415 1.88982 A3 1.93028 -0.00057 0.00000 -0.00389 -0.00390 1.92638 A4 1.89606 0.00078 0.00000 0.00555 0.00555 1.90161 A5 1.94519 -0.00088 0.00000 -0.00567 -0.00568 1.93951 A6 1.90828 -0.00047 0.00000 -0.00216 -0.00217 1.90611 A7 1.94124 0.00045 0.00000 0.00123 0.00118 1.94242 A8 2.01525 -0.00173 0.00000 -0.01125 -0.01127 2.00398 A9 1.89043 0.00066 0.00000 0.00384 0.00384 1.89426 A10 1.92568 0.00040 0.00000 -0.00062 -0.00065 1.92503 A11 1.84692 -0.00004 0.00000 0.00715 0.00714 1.85406 A12 1.83311 0.00039 0.00000 0.00148 0.00149 1.83459 A13 1.89935 0.00049 0.00000 0.00265 0.00265 1.90200 A14 1.98501 -0.00183 0.00000 -0.01318 -0.01321 1.97180 A15 1.93856 0.00031 0.00000 -0.00176 -0.00181 1.93675 A16 1.91255 0.00042 0.00000 0.00310 0.00309 1.91564 A17 1.75277 0.00018 0.00000 0.01179 0.01177 1.76455 A18 1.96056 0.00070 0.00000 0.00076 0.00069 1.96125 A19 1.88766 0.00015 0.00000 -0.00123 -0.00122 1.88644 A20 1.90589 0.00009 0.00000 -0.00206 -0.00206 1.90383 A21 1.96993 -0.00125 0.00000 -0.00670 -0.00671 1.96323 A22 1.86548 -0.00006 0.00000 0.00339 0.00337 1.86885 A23 1.91227 0.00053 0.00000 0.00355 0.00353 1.91581 A24 1.91945 0.00058 0.00000 0.00352 0.00350 1.92295 A25 1.94023 -0.00053 0.00000 -0.00361 -0.00361 1.93662 A26 1.94214 -0.00060 0.00000 -0.00388 -0.00388 1.93826 A27 1.92548 -0.00012 0.00000 -0.00017 -0.00017 1.92531 A28 1.88283 0.00049 0.00000 0.00193 0.00192 1.88475 A29 1.88952 0.00038 0.00000 0.00266 0.00266 1.89218 A30 1.88159 0.00046 0.00000 0.00348 0.00348 1.88507 A31 1.95379 -0.00391 0.00000 -0.01538 -0.01538 1.93840 A32 1.88662 -0.00297 0.00000 -0.01170 -0.01170 1.87493 A33 1.73524 -0.00073 0.00000 -0.00447 -0.00447 1.73077 D1 -0.98925 0.00028 0.00000 0.00689 0.00690 -0.98235 D2 1.22234 -0.00021 0.00000 -0.00233 -0.00232 1.22001 D3 -3.01188 -0.00032 0.00000 -0.00471 -0.00471 -3.01659 D4 -3.10172 0.00048 0.00000 0.01020 0.01019 -3.09153 D5 -0.89014 -0.00001 0.00000 0.00097 0.00097 -0.88916 D6 1.15884 -0.00012 0.00000 -0.00140 -0.00141 1.15742 D7 1.08505 0.00037 0.00000 0.00829 0.00829 1.09334 D8 -2.98655 -0.00012 0.00000 -0.00093 -0.00093 -2.98748 D9 -0.93758 -0.00023 0.00000 -0.00331 -0.00332 -0.94090 D10 1.16976 -0.00007 0.00000 0.00702 0.00702 1.17678 D11 -0.96752 0.00027 0.00000 0.01008 0.01009 -0.95743 D12 3.08349 0.00056 0.00000 0.02149 0.02147 3.10495 D13 -2.89399 -0.00051 0.00000 -0.00112 -0.00111 -2.89509 D14 1.25192 -0.00017 0.00000 0.00194 0.00197 1.25388 D15 -0.98026 0.00012 0.00000 0.01335 0.01334 -0.96692 D16 -0.91108 -0.00017 0.00000 0.00766 0.00766 -0.90343 D17 -3.04837 0.00017 0.00000 0.01072 0.01073 -3.03764 D18 1.00264 0.00046 0.00000 0.02212 0.02211 1.02475 D19 1.41167 0.00064 0.00000 -0.00626 -0.00625 1.40542 D20 -0.67138 -0.00021 0.00000 -0.01352 -0.01353 -0.68491 D21 -2.70898 -0.00082 0.00000 -0.01666 -0.01666 -2.72564 D22 1.07032 0.00013 0.00000 0.00933 0.00932 1.07964 D23 -0.95367 0.00007 0.00000 0.00709 0.00709 -0.94658 D24 -3.09429 0.00011 0.00000 0.00865 0.00865 -3.08564 D25 -1.05967 0.00044 0.00000 0.01276 0.01276 -1.04691 D26 -3.08366 0.00039 0.00000 0.01052 0.01053 -3.07313 D27 1.05890 0.00042 0.00000 0.01208 0.01209 1.07099 D28 -2.99207 -0.00038 0.00000 -0.00365 -0.00365 -2.99572 D29 1.26712 -0.00044 0.00000 -0.00589 -0.00588 1.26124 D30 -0.87350 -0.00041 0.00000 -0.00433 -0.00433 -0.87782 D31 1.16345 -0.00069 0.00000 -0.00185 -0.00187 1.16159 D32 -3.11274 0.00009 0.00000 0.00652 0.00651 -3.10623 D33 -1.08190 0.00095 0.00000 0.01689 0.01692 -1.06498 D34 1.07833 -0.00008 0.00000 -0.00042 -0.00042 1.07791 D35 -1.02077 0.00007 0.00000 0.00219 0.00218 -1.01859 D36 -3.10846 -0.00003 0.00000 0.00045 0.00045 -3.10801 D37 -3.10028 -0.00034 0.00000 -0.00394 -0.00394 -3.10422 D38 1.08380 -0.00019 0.00000 -0.00133 -0.00134 1.08246 D39 -1.00389 -0.00029 0.00000 -0.00307 -0.00308 -1.00696 D40 -1.05470 0.00024 0.00000 0.00434 0.00435 -1.05035 D41 3.12939 0.00039 0.00000 0.00695 0.00695 3.13634 D42 1.04170 0.00029 0.00000 0.00521 0.00521 1.04691 D43 -2.22495 0.00119 0.00000 0.14255 0.14255 -2.08240 Item Value Threshold Converged? Maximum Force 0.021198 0.000450 NO RMS Force 0.003939 0.000300 NO Maximum Displacement 0.248052 0.001800 NO RMS Displacement 0.042139 0.001200 NO Predicted change in Energy=-1.996265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.636123 2.333370 1.108025 2 6 0 1.256839 1.845533 0.358333 3 1 0 1.138625 2.368505 -0.591154 4 1 0 2.295443 1.918436 0.675130 5 6 0 0.877541 0.388073 0.228465 6 1 0 0.946344 -0.124922 1.185594 7 6 0 -0.478870 0.136336 -0.408095 8 1 0 -0.440442 0.439139 -1.459380 9 6 0 -1.611721 0.869115 0.297518 10 1 0 -1.419686 1.940530 0.223937 11 1 0 -1.596299 0.612879 1.358180 12 6 0 -2.973508 0.548224 -0.300101 13 1 0 -3.201311 -0.511213 -0.202927 14 1 0 -3.006471 0.804119 -1.360286 15 1 0 -3.752486 1.115656 0.207640 16 8 0 1.841232 -0.266048 -0.656101 17 8 0 2.936552 -0.565660 -0.015857 18 8 0 -0.731058 -1.256473 -0.533587 19 8 0 -0.856623 -1.793199 0.795773 20 1 0 -0.128962 -2.422860 0.776250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088720 0.000000 3 H 1.772273 1.090413 0.000000 4 H 1.764345 1.088289 1.773207 0.000000 5 C 2.148508 1.511595 2.159178 2.133533 0.000000 6 H 2.479003 2.159505 3.067733 2.501191 1.088115 7 C 2.892886 2.553714 2.762676 3.470745 1.519353 8 H 3.367294 2.857060 2.640024 3.772204 2.142081 9 C 2.802458 3.030797 3.256120 4.063201 2.536257 10 H 2.272066 2.681580 2.718913 3.742492 2.772615 11 H 2.829554 3.264893 3.789714 4.161333 2.728860 12 C 4.266028 4.473520 4.506415 5.530859 3.890452 13 H 4.953398 5.073891 5.222887 6.073590 4.199030 14 H 4.658289 4.713174 4.496743 5.787480 4.216963 15 H 4.642565 5.064461 5.111817 6.118860 4.686893 16 O 3.364729 2.414408 2.727406 2.598163 1.462543 17 O 3.867746 2.962314 3.488958 2.656918 2.282285 18 O 4.177445 3.790738 4.079154 4.549808 2.423396 19 O 4.399360 4.230656 4.819166 4.870966 2.843785 20 H 4.828784 4.507137 5.141377 4.973411 3.035534 6 7 8 9 10 6 H 0.000000 7 C 2.153912 0.000000 8 H 3.039281 1.094699 0.000000 9 C 2.884526 1.522566 2.154870 0.000000 10 H 3.284657 2.130661 2.458994 1.090973 0.000000 11 H 2.653143 2.143704 3.050382 1.091283 1.755094 12 C 4.245663 2.530718 2.787876 1.521375 2.151162 13 H 4.390929 2.805905 3.178717 2.163919 3.060629 14 H 4.792637 2.782332 2.593749 2.167456 2.513778 15 H 4.957261 3.471996 3.769120 2.156788 2.474397 16 O 2.052458 2.367762 2.519640 3.757775 4.034481 17 O 2.366149 3.508811 3.807554 4.779495 5.031431 18 O 2.655121 1.421008 1.953625 2.446309 3.356915 19 O 2.487126 2.305451 3.200352 2.811823 3.819001 20 H 2.569896 2.841584 3.645010 3.642096 4.583688 11 12 13 14 15 11 H 0.000000 12 C 2.156566 0.000000 13 H 2.505335 1.088000 0.000000 14 H 3.068422 1.091129 1.762822 0.000000 15 H 2.495129 1.089305 1.766086 1.764082 0.000000 16 O 4.080007 4.896070 5.068799 5.014117 5.826220 17 O 4.880949 6.020826 6.140955 6.245263 6.900725 18 O 2.796766 2.887912 2.601327 3.179148 3.912217 19 O 2.579270 3.341318 2.852798 4.002062 4.146488 20 H 3.421613 4.251743 3.748668 4.822680 5.096503 16 17 18 19 20 16 O 0.000000 17 O 1.303612 0.000000 18 O 2.759099 3.767841 0.000000 19 O 3.423238 4.068633 1.439111 0.000000 20 H 3.253481 3.670695 1.854360 0.962468 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.638627 2.339853 1.097409 2 6 0 1.260738 1.848543 0.351149 3 1 0 1.141837 2.365142 -0.601735 4 1 0 2.299036 1.925720 0.667935 5 6 0 0.884637 0.389465 0.230489 6 1 0 0.954102 -0.117215 1.190929 7 6 0 -0.470936 0.130716 -0.405046 8 1 0 -0.432675 0.426833 -1.458239 9 6 0 -1.605687 0.865575 0.295332 10 1 0 -1.415923 1.936907 0.214946 11 1 0 -1.590202 0.616201 1.357626 12 6 0 -2.966504 0.537914 -0.300820 13 1 0 -3.192072 -0.521365 -0.196935 14 1 0 -2.999528 0.786913 -1.362644 15 1 0 -3.746935 1.106920 0.202912 16 8 0 1.850141 -0.268254 -0.649420 17 8 0 2.945807 -0.561381 -0.006771 18 8 0 -0.720068 -1.263412 -0.521688 19 8 0 -0.845091 -1.791846 0.811040 20 1 0 -0.116068 -2.420050 0.795893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4871351 1.0878906 0.8536244 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.4910525560 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 506.4786538878 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.58D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p41.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002359 0.000292 -0.000383 Ang= 0.28 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) = -497.862347534 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000435564 0.000059283 -0.000093395 2 6 0.000401023 0.000604259 0.000896241 3 1 -0.000085037 0.000052902 0.000000634 4 1 -0.000003132 0.000329120 0.000003093 5 6 0.001088048 -0.000293816 -0.004150534 6 1 -0.000033087 0.000235734 0.000161770 7 6 -0.000763011 -0.000902913 -0.001329698 8 1 0.000238297 0.000829516 0.000183280 9 6 -0.000652407 0.000768301 -0.000408996 10 1 -0.000409719 -0.000230361 0.000003971 11 1 0.000082206 0.000262054 0.000011935 12 6 -0.000417587 0.000458533 0.000480497 13 1 -0.000247807 0.000038647 -0.000081540 14 1 -0.000066464 -0.000092281 -0.000021412 15 1 -0.000276462 -0.000208810 -0.000224699 16 8 0.002826434 -0.000108389 0.005825685 17 8 -0.001717753 0.000031855 -0.003170789 18 8 -0.001595239 0.000710358 0.006235858 19 8 0.002120931 -0.001733606 -0.006780756 20 1 -0.000924798 -0.000810387 0.002458856 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780756 RMS 0.001753294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007921704 RMS 0.001274383 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-03 DEPred=-2.00D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4970D-01 Trust test= 9.24D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00331 0.00334 0.00456 0.00480 Eigenvalues --- 0.00668 0.01241 0.03522 0.03795 0.03840 Eigenvalues --- 0.04579 0.04817 0.05017 0.05505 0.05575 Eigenvalues --- 0.05616 0.05825 0.07692 0.07852 0.08273 Eigenvalues --- 0.12156 0.15628 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16148 0.16852 0.17473 Eigenvalues --- 0.19181 0.20435 0.21952 0.23419 0.25070 Eigenvalues --- 0.28981 0.29114 0.29730 0.31043 0.33735 Eigenvalues --- 0.33981 0.34018 0.34055 0.34113 0.34206 Eigenvalues --- 0.34308 0.34368 0.34477 0.34559 0.35369 Eigenvalues --- 0.36240 0.42608 0.52525 0.58825 RFO step: Lambda=-7.03822729D-04 EMin= 2.92569746D-03 Quartic linear search produced a step of -0.05907. Iteration 1 RMS(Cart)= 0.03091402 RMS(Int)= 0.00049313 Iteration 2 RMS(Cart)= 0.00069935 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 -0.00029 0.00064 -0.00355 -0.00292 2.05447 R2 2.06058 0.00003 0.00066 -0.00278 -0.00212 2.05847 R3 2.05657 0.00002 0.00066 -0.00281 -0.00215 2.05442 R4 2.85650 0.00127 0.00132 -0.00175 -0.00044 2.85607 R5 2.05624 0.00003 0.00048 -0.00198 -0.00150 2.05473 R6 2.87116 0.00253 0.00150 0.00163 0.00313 2.87430 R7 2.76381 -0.00084 0.00165 -0.00943 -0.00777 2.75603 R8 2.06868 0.00006 0.00056 -0.00224 -0.00168 2.06700 R9 2.87723 0.00185 0.00147 -0.00038 0.00109 2.87832 R10 2.68532 0.00170 0.00146 -0.00238 -0.00092 2.68440 R11 2.06164 -0.00030 0.00065 -0.00365 -0.00300 2.05864 R12 2.06223 -0.00005 0.00064 -0.00292 -0.00228 2.05995 R13 2.87498 0.00080 0.00129 -0.00299 -0.00171 2.87328 R14 2.05602 0.00001 0.00063 -0.00272 -0.00209 2.05393 R15 2.06193 0.00000 0.00070 -0.00303 -0.00233 2.05960 R16 2.05849 -0.00002 0.00073 -0.00323 -0.00250 2.05599 R17 2.46347 -0.00301 0.00202 -0.01335 -0.01133 2.45214 R18 2.71952 -0.00315 0.00279 -0.02021 -0.01742 2.70211 R19 1.81880 -0.00022 0.00132 -0.00610 -0.00478 1.81402 A1 1.89958 -0.00012 -0.00015 -0.00009 -0.00024 1.89934 A2 1.88982 -0.00037 -0.00025 -0.00114 -0.00139 1.88843 A3 1.92638 0.00032 0.00023 0.00084 0.00107 1.92745 A4 1.90161 -0.00015 -0.00033 0.00059 0.00027 1.90187 A5 1.93951 -0.00010 0.00034 -0.00205 -0.00171 1.93780 A6 1.90611 0.00041 0.00013 0.00186 0.00199 1.90810 A7 1.94242 -0.00027 -0.00007 -0.00524 -0.00531 1.93711 A8 2.00398 0.00044 0.00067 0.00143 0.00207 2.00605 A9 1.89426 -0.00025 -0.00023 0.00274 0.00248 1.89675 A10 1.92503 -0.00025 0.00004 -0.00314 -0.00309 1.92193 A11 1.85406 -0.00018 -0.00042 -0.00241 -0.00282 1.85124 A12 1.83459 0.00051 -0.00009 0.00723 0.00712 1.84171 A13 1.90200 -0.00065 -0.00016 -0.00866 -0.00882 1.89318 A14 1.97180 0.00096 0.00078 0.00357 0.00430 1.97610 A15 1.93675 0.00013 0.00011 0.00575 0.00582 1.94256 A16 1.91564 -0.00045 -0.00018 -0.00733 -0.00751 1.90813 A17 1.76455 0.00015 -0.00070 0.00151 0.00085 1.76540 A18 1.96125 -0.00028 -0.00004 0.00408 0.00399 1.96524 A19 1.88644 -0.00004 0.00007 0.00051 0.00058 1.88702 A20 1.90383 -0.00022 0.00012 -0.00041 -0.00029 1.90354 A21 1.96323 0.00079 0.00040 0.00227 0.00266 1.96589 A22 1.86885 0.00006 -0.00020 -0.00091 -0.00111 1.86774 A23 1.91581 -0.00043 -0.00021 -0.00206 -0.00227 1.91353 A24 1.92295 -0.00019 -0.00021 0.00046 0.00025 1.92320 A25 1.93662 0.00024 0.00021 0.00034 0.00055 1.93717 A26 1.93826 -0.00002 0.00023 -0.00128 -0.00105 1.93721 A27 1.92531 0.00053 0.00001 0.00336 0.00337 1.92868 A28 1.88475 -0.00018 -0.00011 -0.00115 -0.00126 1.88349 A29 1.89218 -0.00037 -0.00016 -0.00124 -0.00140 1.89078 A30 1.88507 -0.00023 -0.00021 -0.00014 -0.00035 1.88472 A31 1.93840 0.00489 0.00091 0.01442 0.01533 1.95373 A32 1.87493 0.00792 0.00069 0.02676 0.02746 1.90238 A33 1.73077 0.00496 0.00026 0.02790 0.02817 1.75894 D1 -0.98235 -0.00004 -0.00041 0.01279 0.01238 -0.96997 D2 1.22001 -0.00025 0.00014 0.00516 0.00529 1.22531 D3 -3.01659 0.00049 0.00028 0.01705 0.01733 -2.99926 D4 -3.09153 -0.00004 -0.00060 0.01370 0.01310 -3.07843 D5 -0.88916 -0.00025 -0.00006 0.00607 0.00601 -0.88315 D6 1.15742 0.00049 0.00008 0.01796 0.01805 1.17547 D7 1.09334 -0.00005 -0.00049 0.01305 0.01256 1.10589 D8 -2.98748 -0.00026 0.00005 0.00541 0.00547 -2.98202 D9 -0.94090 0.00048 0.00020 0.01730 0.01750 -0.92339 D10 1.17678 -0.00005 -0.00041 -0.02438 -0.02478 1.15200 D11 -0.95743 0.00034 -0.00060 -0.01119 -0.01177 -0.96920 D12 3.10495 -0.00016 -0.00127 -0.02430 -0.02558 3.07937 D13 -2.89509 -0.00028 0.00007 -0.03306 -0.03298 -2.92807 D14 1.25388 0.00011 -0.00012 -0.01987 -0.01998 1.23391 D15 -0.96692 -0.00039 -0.00079 -0.03299 -0.03378 -1.00070 D16 -0.90343 -0.00034 -0.00045 -0.03350 -0.03395 -0.93738 D17 -3.03764 0.00006 -0.00063 -0.02031 -0.02095 -3.05858 D18 1.02475 -0.00044 -0.00131 -0.03343 -0.03475 0.98999 D19 1.40542 -0.00051 0.00037 -0.02108 -0.02072 1.38470 D20 -0.68491 0.00005 0.00080 -0.01501 -0.01421 -0.69912 D21 -2.72564 0.00017 0.00098 -0.01372 -0.01272 -2.73836 D22 1.07964 -0.00032 -0.00055 0.01762 0.01706 1.09671 D23 -0.94658 -0.00025 -0.00042 0.01864 0.01821 -0.92836 D24 -3.08564 -0.00038 -0.00051 0.01682 0.01630 -3.06934 D25 -1.04691 0.00018 -0.00075 0.03159 0.03083 -1.01608 D26 -3.07313 0.00025 -0.00062 0.03261 0.03198 -3.04115 D27 1.07099 0.00012 -0.00071 0.03079 0.03007 1.10106 D28 -2.99572 0.00042 0.00022 0.03180 0.03202 -2.96370 D29 1.26124 0.00049 0.00035 0.03282 0.03317 1.29442 D30 -0.87782 0.00036 0.00026 0.03100 0.03126 -0.84656 D31 1.16159 0.00059 0.00011 0.00838 0.00850 1.17009 D32 -3.10623 -0.00002 -0.00038 0.00156 0.00118 -3.10505 D33 -1.06498 -0.00058 -0.00100 -0.00436 -0.00537 -1.07035 D34 1.07791 -0.00004 0.00002 0.00327 0.00329 1.08121 D35 -1.01859 0.00004 -0.00013 0.00535 0.00522 -1.01337 D36 -3.10801 0.00000 -0.00003 0.00415 0.00412 -3.10389 D37 -3.10422 0.00013 0.00023 0.00398 0.00422 -3.10001 D38 1.08246 0.00021 0.00008 0.00606 0.00614 1.08860 D39 -1.00696 0.00017 0.00018 0.00486 0.00504 -1.00192 D40 -1.05035 -0.00017 -0.00026 0.00190 0.00165 -1.04870 D41 3.13634 -0.00008 -0.00041 0.00398 0.00357 3.13991 D42 1.04691 -0.00013 -0.00031 0.00278 0.00248 1.04939 D43 -2.08240 -0.00054 -0.00842 -0.04873 -0.05715 -2.13955 Item Value Threshold Converged? Maximum Force 0.007922 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.142342 0.001800 NO RMS Displacement 0.030911 0.001200 NO Predicted change in Energy=-3.703635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.655798 2.356652 1.093178 2 6 0 1.270084 1.856343 0.348666 3 1 0 1.151547 2.367530 -0.605900 4 1 0 2.308767 1.928308 0.661491 5 6 0 0.881401 0.400167 0.235971 6 1 0 0.939158 -0.094275 1.202642 7 6 0 -0.476128 0.146214 -0.401287 8 1 0 -0.431942 0.460817 -1.447942 9 6 0 -1.614126 0.878617 0.297647 10 1 0 -1.434554 1.949224 0.206426 11 1 0 -1.590581 0.640734 1.361190 12 6 0 -2.975812 0.537303 -0.286437 13 1 0 -3.195713 -0.520631 -0.169126 14 1 0 -3.014357 0.771821 -1.350103 15 1 0 -3.757745 1.106662 0.211681 16 8 0 1.847841 -0.276116 -0.621730 17 8 0 2.943777 -0.559893 0.012469 18 8 0 -0.727616 -1.244679 -0.542912 19 8 0 -0.867128 -1.827073 0.755530 20 1 0 -0.181409 -2.498185 0.725906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087177 0.000000 3 H 1.769958 1.089293 0.000000 4 H 1.761289 1.087152 1.771540 0.000000 5 C 2.147914 1.511365 2.156906 2.133930 0.000000 6 H 2.469680 2.154924 3.062094 2.501903 1.087319 7 C 2.898400 2.556605 2.761420 3.472895 1.521012 8 H 3.351815 2.841160 2.617638 3.756957 2.136378 9 C 2.823121 3.045853 3.268365 4.077171 2.541727 10 H 2.306924 2.709968 2.742767 3.770938 2.786413 11 H 2.839441 3.268993 3.790849 4.165614 2.726662 12 C 4.289750 4.491197 4.526243 5.546191 3.894843 13 H 4.970544 5.085416 5.237453 6.081655 4.199385 14 H 4.685227 4.734811 4.522707 5.806859 4.222640 15 H 4.671069 5.085259 5.134138 6.138404 4.692697 16 O 3.360557 2.413059 2.733852 2.592026 1.458429 17 O 3.861219 2.958458 3.487732 2.648700 2.285840 18 O 4.190491 3.795004 4.072257 4.553905 2.429221 19 O 4.465072 4.277940 4.850076 4.919151 2.878871 20 H 4.940167 4.605546 5.217822 5.079268 3.125707 6 7 8 9 10 6 H 0.000000 7 C 2.152547 0.000000 8 H 3.035398 1.093807 0.000000 9 C 2.878331 1.523142 2.149232 0.000000 10 H 3.286767 2.130432 2.440803 1.089388 0.000000 11 H 2.639120 2.143101 3.044017 1.090077 1.752133 12 C 4.235945 2.532698 2.797537 1.520472 2.147536 13 H 4.377292 2.809755 3.199537 2.162681 3.056616 14 H 4.785071 2.781050 2.602914 2.164978 2.510943 15 H 4.948247 3.473788 3.772589 2.157429 2.471266 16 O 2.046241 2.372296 2.534385 3.763493 4.051184 17 O 2.377354 3.516466 3.817084 4.788018 5.050056 18 O 2.673672 1.420523 1.953259 2.449658 3.355933 19 O 2.542669 2.320554 3.206107 2.844015 3.857967 20 H 2.694760 2.889683 3.680228 3.693085 4.649696 11 12 13 14 15 11 H 0.000000 12 C 2.155049 0.000000 13 H 2.503415 1.086895 0.000000 14 H 3.065197 1.089895 1.760122 0.000000 15 H 2.497011 1.087985 1.763229 1.761793 0.000000 16 O 4.073737 4.903233 5.069721 5.026894 5.833459 17 O 4.880672 6.027828 6.142300 6.255352 6.908509 18 O 2.815155 2.880212 2.599128 3.153889 3.908951 19 O 2.642023 3.335044 2.825613 3.974737 4.154304 20 H 3.498880 4.248260 3.714544 4.798786 5.103874 16 17 18 19 20 16 O 0.000000 17 O 1.297618 0.000000 18 O 2.752690 3.775779 0.000000 19 O 3.416631 4.084224 1.429894 0.000000 20 H 3.297205 3.746032 1.865347 0.959937 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.677359 2.363397 1.067084 2 6 0 1.286418 1.852314 0.325602 3 1 0 1.166571 2.353874 -0.633896 4 1 0 2.326628 1.922714 0.633670 5 6 0 0.890513 0.396867 0.229911 6 1 0 0.949705 -0.087533 1.201566 7 6 0 -0.470643 0.142542 -0.399413 8 1 0 -0.429043 0.445785 -1.449521 9 6 0 -1.602498 0.887683 0.296024 10 1 0 -1.418288 1.956402 0.192719 11 1 0 -1.575945 0.661015 1.361944 12 6 0 -2.968012 0.546587 -0.279182 13 1 0 -3.192389 -0.508992 -0.149769 14 1 0 -3.009581 0.769960 -1.345131 15 1 0 -3.745347 1.124884 0.215827 16 8 0 1.850460 -0.293039 -0.624224 17 8 0 2.947508 -0.575209 0.008768 18 8 0 -0.729162 -1.248580 -0.525251 19 8 0 -0.866361 -1.816470 0.779845 20 1 0 -0.183899 -2.491078 0.754751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4767737 1.0872409 0.8467508 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.0352504050 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 506.0228937495 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p41.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000053 0.000064 0.003205 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862566978 A.U. after 16 cycles NFock= 16 Conv=0.50D-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 -0.000395245 0.000461289 0.000539592 2 6 -0.000290829 0.000367189 0.000028220 3 1 -0.000027844 0.000598239 -0.000673507 4 1 0.000692719 0.000123077 0.000197593 5 6 0.000488277 -0.000974332 0.000208988 6 1 -0.000160290 -0.000548286 0.001143980 7 6 0.000427771 -0.000932692 -0.000461637 8 1 -0.000138771 -0.000287930 -0.000758331 9 6 0.000090480 -0.000150935 0.000539045 10 1 0.000290054 0.000869520 0.000060318 11 1 -0.000108366 -0.000072019 0.001053986 12 6 -0.000002787 -0.000108447 0.000003055 13 1 -0.000308306 -0.000697800 0.000000180 14 1 -0.000149274 0.000088845 -0.000831627 15 1 -0.000580708 0.000464640 0.000362700 16 8 -0.001362860 0.000005889 -0.001152129 17 8 0.001447258 -0.000307061 0.000747043 18 8 -0.000047678 -0.000733472 -0.000938130 19 8 -0.001847315 0.002746579 0.000415817 20 1 0.001983715 -0.000912292 -0.000485156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746579 RMS 0.000761728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003920586 RMS 0.000671064 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= -2.19D-04 DEPred=-3.70D-04 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4747D-01 Trust test= 5.93D-01 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00329 0.00334 0.00450 0.00531 Eigenvalues --- 0.00664 0.01243 0.03502 0.03795 0.03889 Eigenvalues --- 0.04590 0.04811 0.04992 0.05507 0.05554 Eigenvalues --- 0.05621 0.05812 0.07683 0.07852 0.08299 Eigenvalues --- 0.12186 0.15739 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16072 0.16993 0.17674 Eigenvalues --- 0.19200 0.20500 0.21926 0.23815 0.27576 Eigenvalues --- 0.29024 0.29083 0.29552 0.30781 0.33735 Eigenvalues --- 0.33979 0.34022 0.34058 0.34121 0.34230 Eigenvalues --- 0.34307 0.34370 0.34484 0.35017 0.36062 Eigenvalues --- 0.36864 0.43579 0.53687 0.59422 RFO step: Lambda=-1.27518385D-04 EMin= 2.93872022D-03 Quartic linear search produced a step of -0.28073. Iteration 1 RMS(Cart)= 0.02439264 RMS(Int)= 0.00136196 Iteration 2 RMS(Cart)= 0.00131225 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05447 0.00081 0.00082 0.00064 0.00146 2.05592 R2 2.05847 0.00087 0.00059 0.00117 0.00177 2.06023 R3 2.05442 0.00073 0.00060 0.00085 0.00145 2.05587 R4 2.85607 0.00150 0.00012 0.00402 0.00414 2.86021 R5 2.05473 0.00126 0.00042 0.00211 0.00253 2.05726 R6 2.87430 0.00074 -0.00088 0.00410 0.00322 2.87751 R7 2.75603 0.00043 0.00218 -0.00184 0.00034 2.75637 R8 2.06700 0.00064 0.00047 0.00085 0.00132 2.06832 R9 2.87832 0.00130 -0.00031 0.00450 0.00419 2.88251 R10 2.68440 -0.00099 0.00026 -0.00131 -0.00106 2.68334 R11 2.05864 0.00090 0.00084 0.00081 0.00165 2.06029 R12 2.05995 0.00104 0.00064 0.00143 0.00207 2.06202 R13 2.87328 0.00117 0.00048 0.00273 0.00321 2.87649 R14 2.05393 0.00074 0.00059 0.00089 0.00147 2.05541 R15 2.05960 0.00084 0.00065 0.00103 0.00168 2.06128 R16 2.05599 0.00083 0.00070 0.00094 0.00164 2.05763 R17 2.45214 0.00166 0.00318 -0.00228 0.00090 2.45304 R18 2.70211 -0.00082 0.00489 -0.00815 -0.00326 2.69885 R19 1.81402 0.00207 0.00134 0.00126 0.00260 1.81662 A1 1.89934 -0.00017 0.00007 -0.00080 -0.00073 1.89861 A2 1.88843 -0.00009 0.00039 -0.00138 -0.00099 1.88744 A3 1.92745 0.00009 -0.00030 0.00099 0.00069 1.92814 A4 1.90187 -0.00015 -0.00007 -0.00069 -0.00077 1.90110 A5 1.93780 0.00029 0.00048 0.00073 0.00121 1.93901 A6 1.90810 0.00003 -0.00056 0.00105 0.00050 1.90860 A7 1.93711 0.00004 0.00149 -0.00239 -0.00091 1.93621 A8 2.00605 -0.00034 -0.00058 -0.00043 -0.00101 2.00504 A9 1.89675 0.00035 -0.00070 0.00258 0.00189 1.89864 A10 1.92193 0.00009 0.00087 -0.00195 -0.00109 1.92085 A11 1.85124 0.00004 0.00079 0.00019 0.00098 1.85222 A12 1.84171 -0.00016 -0.00200 0.00244 0.00044 1.84216 A13 1.89318 0.00048 0.00248 0.00020 0.00268 1.89586 A14 1.97610 -0.00068 -0.00121 -0.00084 -0.00203 1.97406 A15 1.94256 -0.00015 -0.00163 -0.00013 -0.00175 1.94081 A16 1.90813 0.00023 0.00211 -0.00030 0.00180 1.90994 A17 1.76540 -0.00016 -0.00024 0.00009 -0.00016 1.76524 A18 1.96524 0.00038 -0.00112 0.00106 -0.00005 1.96519 A19 1.88702 -0.00017 -0.00016 -0.00089 -0.00105 1.88597 A20 1.90354 0.00012 0.00008 0.00137 0.00145 1.90499 A21 1.96589 0.00015 -0.00075 0.00225 0.00151 1.96740 A22 1.86774 -0.00005 0.00031 -0.00176 -0.00145 1.86629 A23 1.91353 0.00005 0.00064 -0.00118 -0.00054 1.91299 A24 1.92320 -0.00012 -0.00007 -0.00001 -0.00008 1.92312 A25 1.93717 0.00023 -0.00015 0.00147 0.00132 1.93848 A26 1.93721 0.00017 0.00029 0.00037 0.00066 1.93788 A27 1.92868 -0.00010 -0.00095 0.00109 0.00014 1.92882 A28 1.88349 -0.00019 0.00035 -0.00130 -0.00095 1.88254 A29 1.89078 -0.00007 0.00039 -0.00108 -0.00069 1.89009 A30 1.88472 -0.00006 0.00010 -0.00069 -0.00059 1.88413 A31 1.95373 0.00011 -0.00430 0.00801 0.00371 1.95744 A32 1.90238 -0.00392 -0.00771 0.00232 -0.00539 1.89699 A33 1.75894 -0.00120 -0.00791 0.00812 0.00021 1.75914 D1 -0.96997 0.00016 -0.00348 0.00821 0.00473 -0.96524 D2 1.22531 0.00005 -0.00149 0.00315 0.00167 1.22698 D3 -2.99926 -0.00012 -0.00486 0.00780 0.00293 -2.99632 D4 -3.07843 0.00013 -0.00368 0.00806 0.00438 -3.07404 D5 -0.88315 0.00002 -0.00169 0.00300 0.00132 -0.88183 D6 1.17547 -0.00015 -0.00507 0.00765 0.00258 1.17805 D7 1.10589 0.00012 -0.00353 0.00778 0.00425 1.11014 D8 -2.98202 0.00001 -0.00153 0.00272 0.00119 -2.98083 D9 -0.92339 -0.00016 -0.00491 0.00736 0.00245 -0.92094 D10 1.15200 0.00020 0.00696 -0.00133 0.00562 1.15763 D11 -0.96920 0.00001 0.00331 -0.00053 0.00277 -0.96643 D12 3.07937 0.00018 0.00718 -0.00118 0.00600 3.08538 D13 -2.92807 0.00006 0.00926 -0.00658 0.00268 -2.92540 D14 1.23391 -0.00012 0.00561 -0.00578 -0.00018 1.23373 D15 -1.00070 0.00005 0.00948 -0.00643 0.00306 -0.99765 D16 -0.93738 0.00007 0.00953 -0.00599 0.00354 -0.93384 D17 -3.05858 -0.00012 0.00588 -0.00519 0.00069 -3.05789 D18 0.98999 0.00005 0.00976 -0.00584 0.00392 0.99392 D19 1.38470 0.00012 0.00582 -0.01464 -0.00882 1.37588 D20 -0.69912 -0.00013 0.00399 -0.01327 -0.00928 -0.70840 D21 -2.73836 -0.00018 0.00357 -0.01227 -0.00870 -2.74706 D22 1.09671 0.00018 -0.00479 0.00276 -0.00203 1.09468 D23 -0.92836 0.00026 -0.00511 0.00460 -0.00051 -0.92887 D24 -3.06934 0.00022 -0.00458 0.00210 -0.00247 -3.07181 D25 -1.01608 -0.00014 -0.00866 0.00328 -0.00538 -1.02145 D26 -3.04115 -0.00005 -0.00898 0.00513 -0.00385 -3.04500 D27 1.10106 -0.00010 -0.00844 0.00262 -0.00582 1.09524 D28 -2.96370 -0.00028 -0.00899 0.00278 -0.00622 -2.96991 D29 1.29442 -0.00020 -0.00931 0.00462 -0.00469 1.28972 D30 -0.84656 -0.00024 -0.00878 0.00212 -0.00666 -0.85322 D31 1.17009 -0.00046 -0.00239 -0.00415 -0.00654 1.16355 D32 -3.10505 -0.00006 -0.00033 -0.00392 -0.00426 -3.10930 D33 -1.07035 0.00028 0.00151 -0.00377 -0.00226 -1.07261 D34 1.08121 0.00012 -0.00092 0.00650 0.00557 1.08678 D35 -1.01337 0.00009 -0.00147 0.00692 0.00545 -1.00792 D36 -3.10389 0.00011 -0.00116 0.00682 0.00567 -3.09822 D37 -3.10001 0.00004 -0.00118 0.00604 0.00485 -3.09516 D38 1.08860 0.00001 -0.00172 0.00646 0.00473 1.09334 D39 -1.00192 0.00003 -0.00142 0.00636 0.00495 -0.99697 D40 -1.04870 -0.00006 -0.00046 0.00317 0.00271 -1.04599 D41 3.13991 -0.00010 -0.00100 0.00359 0.00259 -3.14068 D42 1.04939 -0.00007 -0.00069 0.00350 0.00281 1.05219 D43 -2.13955 0.00095 0.01604 0.10991 0.12595 -2.01360 Item Value Threshold Converged? Maximum Force 0.003921 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.153364 0.001800 NO RMS Displacement 0.024560 0.001200 NO Predicted change in Energy=-1.026221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.653830 2.342546 1.103760 2 6 0 1.267513 1.846274 0.354936 3 1 0 1.148651 2.365279 -0.596433 4 1 0 2.307047 1.916854 0.667913 5 6 0 0.878306 0.388729 0.232747 6 1 0 0.932823 -0.110752 1.198521 7 6 0 -0.480543 0.140019 -0.407825 8 1 0 -0.436404 0.455607 -1.454915 9 6 0 -1.617437 0.874126 0.295937 10 1 0 -1.432156 1.945129 0.210565 11 1 0 -1.595748 0.631688 1.359617 12 6 0 -2.982711 0.543617 -0.290401 13 1 0 -3.212134 -0.513347 -0.175385 14 1 0 -3.019363 0.780049 -1.354622 15 1 0 -3.761433 1.118616 0.208161 16 8 0 1.845005 -0.285063 -0.626928 17 8 0 2.945802 -0.566382 0.000888 18 8 0 -0.734284 -1.249774 -0.550609 19 8 0 -0.867027 -1.826647 0.749107 20 1 0 -0.108477 -2.417028 0.762323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087947 0.000000 3 H 1.770882 1.090228 0.000000 4 H 1.761903 1.087919 1.772438 0.000000 5 C 2.150920 1.513555 2.160411 2.136782 0.000000 6 H 2.470929 2.157221 3.065807 2.506237 1.088657 7 C 2.902209 2.559064 2.764349 3.476350 1.522714 8 H 3.360947 2.848306 2.626068 3.764062 2.140359 9 C 2.822674 3.044911 3.266665 4.077649 2.543292 10 H 2.303709 2.705333 2.736482 3.767174 2.785876 11 H 2.837798 3.268465 3.789880 4.166763 2.729433 12 C 4.290020 4.491968 4.525512 5.548485 3.899375 13 H 4.973733 5.090804 5.242157 6.089203 4.208564 14 H 4.688005 4.736742 4.523289 5.809786 4.226664 15 H 4.668474 5.083436 5.129372 6.137997 4.696862 16 O 3.364299 2.416641 2.740466 2.595869 1.458610 17 O 3.864107 2.960222 3.490154 2.649413 2.289222 18 O 4.191487 3.796408 4.076291 4.556536 2.428741 19 O 4.452074 4.266378 4.842074 4.908680 2.867177 20 H 4.832312 4.498339 5.128065 4.962480 3.021004 6 7 8 9 10 6 H 0.000000 7 C 2.154260 0.000000 8 H 3.039123 1.094505 0.000000 9 C 2.878970 1.525360 2.153016 0.000000 10 H 3.285701 2.132228 2.446225 1.090259 0.000000 11 H 2.640235 2.146921 3.049044 1.091174 1.752772 12 C 4.239870 2.537228 2.801342 1.522171 2.149285 13 H 4.385245 2.818246 3.206360 2.165707 3.059638 14 H 4.788720 2.784182 2.605186 2.167624 2.515243 15 H 4.952595 3.478697 3.776403 2.159676 2.471571 16 O 2.048103 2.374210 2.537515 3.766152 4.051535 17 O 2.386212 3.522199 3.821406 4.794295 5.051551 18 O 2.671343 1.419964 1.953158 2.451031 3.357651 19 O 2.527000 2.314225 3.201848 2.839482 3.851714 20 H 2.567778 2.836577 3.643585 3.650503 4.591839 11 12 13 14 15 11 H 0.000000 12 C 2.157309 0.000000 13 H 2.506001 1.087674 0.000000 14 H 3.068514 1.090784 1.760862 0.000000 15 H 2.500628 1.088851 1.764126 1.762835 0.000000 16 O 4.077447 4.909868 5.082388 5.032502 5.839506 17 O 4.889498 6.038561 6.160687 6.263663 6.918756 18 O 2.816200 2.887799 2.612061 3.160412 3.917733 19 O 2.635749 3.342880 2.842353 3.981594 4.164707 20 H 3.444330 4.258506 3.759786 4.814147 5.113899 16 17 18 19 20 16 O 0.000000 17 O 1.298093 0.000000 18 O 2.754854 3.783412 0.000000 19 O 3.409556 4.084822 1.428169 0.000000 20 H 3.208019 3.651479 1.864915 0.961313 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.664402 2.361032 1.072256 2 6 0 1.275534 1.854584 0.328173 3 1 0 1.152268 2.359678 -0.630098 4 1 0 2.316262 1.930675 0.635846 5 6 0 0.887316 0.395053 0.228636 6 1 0 0.946276 -0.090373 1.201292 7 6 0 -0.473877 0.135814 -0.402717 8 1 0 -0.434326 0.436286 -1.454426 9 6 0 -1.608641 0.878919 0.295013 10 1 0 -1.424800 1.948754 0.193427 11 1 0 -1.582372 0.651891 1.361985 12 6 0 -2.975956 0.538665 -0.280905 13 1 0 -3.203832 -0.516747 -0.149701 14 1 0 -3.017183 0.759665 -1.348271 15 1 0 -3.753225 1.120058 0.212481 16 8 0 1.851191 -0.290158 -0.625164 17 8 0 2.954822 -0.561323 0.002143 18 8 0 -0.726782 -1.256140 -0.524379 19 8 0 -0.853642 -1.814306 0.784064 20 1 0 -0.094443 -2.403707 0.802703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4832069 1.0846253 0.8466491 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 505.9716271403 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 = 505.9592081379 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p41.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001034 -0.000432 -0.002278 Ang= 0.29 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) = -497.862644977 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000183477 0.000058643 0.000181812 2 6 -0.000098901 0.000006392 -0.000041511 3 1 -0.000023214 0.000107362 -0.000179914 4 1 0.000238060 -0.000030851 0.000040139 5 6 0.000351775 0.000071589 0.000453137 6 1 -0.000014188 0.000093624 0.000498426 7 6 0.000094667 0.000270598 -0.000735379 8 1 0.000004844 0.000078675 -0.000152268 9 6 0.000183267 0.000027216 0.000244312 10 1 0.000112408 0.000320108 -0.000025177 11 1 -0.000026298 -0.000094710 0.000197267 12 6 0.000268481 -0.000150276 -0.000054432 13 1 -0.000064660 -0.000249476 0.000005537 14 1 -0.000022945 0.000023303 -0.000251224 15 1 -0.000094459 0.000185260 0.000173444 16 8 -0.001268165 0.000004462 -0.001473411 17 8 0.000680162 -0.000017024 0.000964973 18 8 -0.000211461 -0.000358199 0.000161871 19 8 -0.000601779 0.000568287 -0.000086241 20 1 0.000675884 -0.000914984 0.000078639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473411 RMS 0.000394852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340524 RMS 0.000281526 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= -7.80D-05 DEPred=-1.03D-04 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4853D-01 3.9051D-01 Trust test= 7.60D-01 RLast= 1.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00297 0.00326 0.00333 0.00453 0.00660 Eigenvalues --- 0.00803 0.01237 0.03492 0.03751 0.03894 Eigenvalues --- 0.04579 0.04815 0.05015 0.05498 0.05549 Eigenvalues --- 0.05610 0.05806 0.07679 0.07842 0.08317 Eigenvalues --- 0.12180 0.15225 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16038 0.16085 0.17059 0.17674 Eigenvalues --- 0.19229 0.20143 0.22015 0.26715 0.26987 Eigenvalues --- 0.29030 0.29117 0.29856 0.31732 0.33727 Eigenvalues --- 0.33972 0.34037 0.34055 0.34122 0.34202 Eigenvalues --- 0.34305 0.34363 0.34412 0.34673 0.35451 Eigenvalues --- 0.35849 0.43938 0.52682 0.59767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.42147293D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77678 0.22322 Iteration 1 RMS(Cart)= 0.00866618 RMS(Int)= 0.00017302 Iteration 2 RMS(Cart)= 0.00016493 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05592 0.00026 -0.00032 0.00109 0.00077 2.05669 R2 2.06023 0.00021 -0.00039 0.00107 0.00068 2.06091 R3 2.05587 0.00024 -0.00032 0.00101 0.00069 2.05655 R4 2.86021 0.00012 -0.00092 0.00163 0.00070 2.86091 R5 2.05726 0.00040 -0.00056 0.00171 0.00115 2.05841 R6 2.87751 -0.00005 -0.00072 0.00071 -0.00001 2.87751 R7 2.75637 -0.00009 -0.00008 0.00012 0.00004 2.75642 R8 2.06832 0.00017 -0.00029 0.00083 0.00053 2.06885 R9 2.88251 -0.00011 -0.00094 0.00104 0.00010 2.88262 R10 2.68334 0.00070 0.00024 0.00061 0.00085 2.68419 R11 2.06029 0.00034 -0.00037 0.00132 0.00095 2.06124 R12 2.06202 0.00021 -0.00046 0.00120 0.00074 2.06276 R13 2.87649 0.00001 -0.00072 0.00112 0.00040 2.87689 R14 2.05541 0.00026 -0.00033 0.00106 0.00073 2.05613 R15 2.06128 0.00025 -0.00037 0.00113 0.00076 2.06204 R16 2.05763 0.00024 -0.00037 0.00110 0.00074 2.05837 R17 2.45304 0.00105 -0.00020 0.00175 0.00155 2.45459 R18 2.69885 0.00013 0.00073 -0.00049 0.00023 2.69908 R19 1.81662 0.00110 -0.00058 0.00241 0.00183 1.81845 A1 1.89861 0.00003 0.00016 -0.00012 0.00004 1.89865 A2 1.88744 0.00007 0.00022 0.00002 0.00024 1.88768 A3 1.92814 -0.00009 -0.00015 -0.00023 -0.00039 1.92775 A4 1.90110 0.00001 0.00017 -0.00018 -0.00001 1.90110 A5 1.93901 0.00004 -0.00027 0.00065 0.00038 1.93939 A6 1.90860 -0.00005 -0.00011 -0.00015 -0.00026 1.90833 A7 1.93621 -0.00017 0.00020 -0.00087 -0.00067 1.93553 A8 2.00504 -0.00003 0.00023 -0.00113 -0.00091 2.00413 A9 1.89864 0.00023 -0.00042 0.00122 0.00079 1.89943 A10 1.92085 0.00017 0.00024 0.00056 0.00081 1.92165 A11 1.85222 0.00011 -0.00022 0.00206 0.00184 1.85406 A12 1.84216 -0.00030 -0.00010 -0.00157 -0.00167 1.84049 A13 1.89586 0.00014 -0.00060 0.00204 0.00144 1.89730 A14 1.97406 -0.00061 0.00045 -0.00336 -0.00291 1.97115 A15 1.94081 0.00041 0.00039 0.00032 0.00070 1.94152 A16 1.90994 0.00019 -0.00040 0.00158 0.00118 1.91111 A17 1.76524 -0.00013 0.00004 0.00037 0.00041 1.76565 A18 1.96519 0.00006 0.00001 -0.00032 -0.00031 1.96489 A19 1.88597 0.00005 0.00024 -0.00036 -0.00012 1.88584 A20 1.90499 0.00010 -0.00032 0.00066 0.00033 1.90532 A21 1.96740 -0.00029 -0.00034 -0.00065 -0.00099 1.96641 A22 1.86629 -0.00003 0.00032 -0.00009 0.00023 1.86652 A23 1.91299 0.00013 0.00012 0.00058 0.00070 1.91369 A24 1.92312 0.00005 0.00002 -0.00011 -0.00009 1.92303 A25 1.93848 0.00005 -0.00029 0.00067 0.00037 1.93885 A26 1.93788 0.00006 -0.00015 0.00052 0.00038 1.93825 A27 1.92882 -0.00018 -0.00003 -0.00091 -0.00094 1.92788 A28 1.88254 -0.00004 0.00021 -0.00032 -0.00011 1.88243 A29 1.89009 0.00006 0.00015 0.00003 0.00018 1.89028 A30 1.88413 0.00005 0.00013 0.00000 0.00013 1.88426 A31 1.95744 -0.00134 -0.00083 -0.00310 -0.00393 1.95351 A32 1.89699 0.00076 0.00120 -0.00140 -0.00020 1.89680 A33 1.75914 0.00032 -0.00005 -0.00001 -0.00006 1.75909 D1 -0.96524 0.00004 -0.00106 0.00270 0.00164 -0.96359 D2 1.22698 0.00010 -0.00037 0.00182 0.00145 1.22842 D3 -2.99632 -0.00013 -0.00065 -0.00003 -0.00068 -2.99701 D4 -3.07404 0.00005 -0.00098 0.00258 0.00160 -3.07245 D5 -0.88183 0.00010 -0.00029 0.00170 0.00140 -0.88043 D6 1.17805 -0.00013 -0.00058 -0.00015 -0.00073 1.17733 D7 1.11014 0.00004 -0.00095 0.00249 0.00154 1.11168 D8 -2.98083 0.00010 -0.00026 0.00161 0.00134 -2.97949 D9 -0.92094 -0.00013 -0.00055 -0.00024 -0.00079 -0.92173 D10 1.15763 -0.00004 -0.00126 -0.00424 -0.00549 1.15213 D11 -0.96643 0.00002 -0.00062 -0.00547 -0.00609 -0.97252 D12 3.08538 0.00009 -0.00134 -0.00254 -0.00388 3.08150 D13 -2.92540 -0.00015 -0.00060 -0.00584 -0.00644 -2.93184 D14 1.23373 -0.00010 0.00004 -0.00708 -0.00704 1.22669 D15 -0.99765 -0.00002 -0.00068 -0.00414 -0.00483 -1.00247 D16 -0.93384 -0.00010 -0.00079 -0.00401 -0.00480 -0.93863 D17 -3.05789 -0.00005 -0.00015 -0.00524 -0.00539 -3.06329 D18 0.99392 0.00003 -0.00088 -0.00230 -0.00318 0.99074 D19 1.37588 0.00003 0.00197 -0.00102 0.00095 1.37683 D20 -0.70840 0.00005 0.00207 -0.00177 0.00030 -0.70810 D21 -2.74706 -0.00005 0.00194 -0.00263 -0.00069 -2.74775 D22 1.09468 -0.00006 0.00045 -0.00132 -0.00087 1.09381 D23 -0.92887 -0.00010 0.00011 -0.00137 -0.00126 -0.93013 D24 -3.07181 -0.00004 0.00055 -0.00126 -0.00071 -3.07252 D25 -1.02145 0.00004 0.00120 -0.00279 -0.00159 -1.02305 D26 -3.04500 -0.00001 0.00086 -0.00284 -0.00198 -3.04698 D27 1.09524 0.00005 0.00130 -0.00273 -0.00143 1.09381 D28 -2.96991 0.00004 0.00139 -0.00400 -0.00261 -2.97253 D29 1.28972 0.00000 0.00105 -0.00405 -0.00300 1.28673 D30 -0.85322 0.00006 0.00149 -0.00394 -0.00245 -0.85567 D31 1.16355 -0.00029 0.00146 -0.00733 -0.00587 1.15768 D32 -3.10930 -0.00004 0.00095 -0.00468 -0.00373 -3.11304 D33 -1.07261 0.00014 0.00051 -0.00277 -0.00226 -1.07487 D34 1.08678 0.00002 -0.00124 0.00284 0.00159 1.08837 D35 -1.00792 -0.00001 -0.00122 0.00245 0.00123 -1.00669 D36 -3.09822 0.00001 -0.00126 0.00271 0.00144 -3.09678 D37 -3.09516 -0.00002 -0.00108 0.00235 0.00127 -3.09389 D38 1.09334 -0.00004 -0.00106 0.00196 0.00091 1.09424 D39 -0.99697 -0.00003 -0.00110 0.00223 0.00112 -0.99585 D40 -1.04599 0.00005 -0.00060 0.00252 0.00192 -1.04407 D41 -3.14068 0.00003 -0.00058 0.00213 0.00155 -3.13913 D42 1.05219 0.00004 -0.00063 0.00239 0.00177 1.05396 D43 -2.01360 -0.00046 -0.02811 -0.01481 -0.04292 -2.05653 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.055047 0.001800 NO RMS Displacement 0.008652 0.001200 NO Predicted change in Energy=-2.015375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.652298 2.349465 1.096778 2 6 0 1.267069 1.850018 0.350373 3 1 0 1.148989 2.365116 -0.603626 4 1 0 2.306684 1.921955 0.664031 5 6 0 0.878095 0.391501 0.234589 6 1 0 0.930602 -0.102752 1.203842 7 6 0 -0.479532 0.140889 -0.407822 8 1 0 -0.436012 0.456519 -1.455219 9 6 0 -1.615735 0.874090 0.298116 10 1 0 -1.429938 1.945658 0.214530 11 1 0 -1.593936 0.629455 1.361692 12 6 0 -2.981083 0.544022 -0.288852 13 1 0 -3.211250 -0.513228 -0.174315 14 1 0 -3.017831 0.781021 -1.353353 15 1 0 -3.759418 1.119630 0.210462 16 8 0 1.844475 -0.286898 -0.621853 17 8 0 2.943560 -0.564674 0.012208 18 8 0 -0.732817 -1.249521 -0.549878 19 8 0 -0.859603 -1.826570 0.750491 20 1 0 -0.123352 -2.446158 0.745166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088352 0.000000 3 H 1.771531 1.090588 0.000000 4 H 1.762676 1.088281 1.773021 0.000000 5 C 2.151273 1.513928 2.161283 2.137189 0.000000 6 H 2.470280 2.157529 3.066759 2.506879 1.089263 7 C 2.902183 2.558632 2.763621 3.476214 1.522711 8 H 3.358623 2.846486 2.623010 3.763124 2.141624 9 C 2.821093 3.043965 3.268026 4.076430 2.540888 10 H 2.297200 2.702119 2.737917 3.763636 2.782593 11 H 2.841510 3.270763 3.794552 4.167988 2.727255 12 C 4.287313 4.490104 4.524706 5.546816 3.897500 13 H 4.973700 5.090734 5.242218 6.089379 4.208145 14 H 4.683269 4.733477 4.520380 5.807067 4.225107 15 H 4.664900 5.081202 5.128980 6.135719 4.694388 16 O 3.365322 2.417650 2.741753 2.597339 1.458633 17 O 3.862432 2.959006 3.490473 2.648360 2.286891 18 O 4.193175 3.796991 4.075498 4.557456 2.429687 19 O 4.454776 4.266161 4.841312 4.907575 2.864540 20 H 4.870653 4.532798 5.156205 4.999207 3.052195 6 7 8 9 10 6 H 0.000000 7 C 2.155295 0.000000 8 H 3.041549 1.094786 0.000000 9 C 2.873741 1.525414 2.154134 0.000000 10 H 3.278242 2.132554 2.448160 1.090764 0.000000 11 H 2.633312 2.147504 3.050522 1.091566 1.753643 12 C 4.236476 2.536618 2.800975 1.522384 2.150356 13 H 4.384375 2.818631 3.206723 2.166452 3.061110 14 H 4.786483 2.783301 2.604125 2.168383 2.517150 15 H 4.947455 3.478198 3.776141 2.159480 2.471602 16 O 2.049936 2.372724 2.539249 3.763945 4.050386 17 O 2.384400 3.520199 3.823307 4.789462 5.046799 18 O 2.675365 1.420413 1.954049 2.451195 3.358492 19 O 2.526244 2.314527 3.202667 2.840764 3.852563 20 H 2.610125 2.854655 3.655814 3.667575 4.612677 11 12 13 14 15 11 H 0.000000 12 C 2.157724 0.000000 13 H 2.506142 1.088059 0.000000 14 H 3.069515 1.091184 1.761427 0.000000 15 H 2.500983 1.089240 1.764870 1.763555 0.000000 16 O 4.073920 4.907884 5.080538 5.031656 5.837353 17 O 4.882205 6.035001 6.157851 6.262095 6.914195 18 O 2.815347 2.887842 2.612624 3.160690 3.918074 19 O 2.635313 3.346733 2.847872 3.985429 4.169011 20 H 3.464408 4.263449 3.757230 4.816272 5.120716 16 17 18 19 20 16 O 0.000000 17 O 1.298915 0.000000 18 O 2.752137 3.781627 0.000000 19 O 3.400876 4.074493 1.428293 0.000000 20 H 3.225444 3.671942 1.865617 0.962280 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.663324 2.365779 1.065830 2 6 0 1.274699 1.857163 0.322835 3 1 0 1.151174 2.359628 -0.637193 4 1 0 2.315857 1.934135 0.630117 5 6 0 0.886543 0.396906 0.228161 6 1 0 0.944555 -0.084576 1.203510 7 6 0 -0.474153 0.136686 -0.403851 8 1 0 -0.436371 0.438624 -1.455499 9 6 0 -1.607389 0.878037 0.298334 10 1 0 -1.423067 1.948587 0.199775 11 1 0 -1.579838 0.647359 1.364891 12 6 0 -2.975444 0.539088 -0.277161 13 1 0 -3.203989 -0.516780 -0.147611 14 1 0 -3.017941 0.762105 -1.344466 15 1 0 -3.751736 1.120478 0.218620 16 8 0 1.849126 -0.291770 -0.624347 17 8 0 2.951753 -0.560235 0.007571 18 8 0 -0.726825 -1.255690 -0.526391 19 8 0 -0.846305 -1.815790 0.782056 20 1 0 -0.109492 -2.434731 0.781008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4798703 1.0866352 0.8471982 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 505.9753634059 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 = 505.9629619115 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p41.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 -0.000188 -0.000163 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862663850 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019880 -0.000051348 0.000007172 2 6 -0.000013284 0.000036296 -0.000075126 3 1 0.000000526 -0.000002361 0.000019363 4 1 0.000003559 -0.000026204 -0.000012918 5 6 0.000101916 0.000006003 0.000069620 6 1 -0.000017935 0.000049942 -0.000103090 7 6 0.000072410 0.000072727 -0.000040970 8 1 -0.000016593 -0.000014265 0.000092835 9 6 -0.000043804 0.000029215 -0.000009120 10 1 -0.000044415 -0.000022286 -0.000012090 11 1 0.000018811 -0.000038629 -0.000055393 12 6 0.000026306 0.000014228 0.000025646 13 1 0.000030606 0.000000376 0.000006679 14 1 0.000007242 -0.000003539 0.000014522 15 1 -0.000008426 0.000005695 0.000002146 16 8 -0.000498873 0.000129110 -0.000142963 17 8 0.000505122 -0.000108068 0.000258120 18 8 -0.000088466 -0.000042096 -0.000161764 19 8 -0.000095100 -0.000087857 0.000174469 20 1 0.000040519 0.000053064 -0.000057136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505122 RMS 0.000114376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577023 RMS 0.000072673 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.89D-05 DEPred=-2.02D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 8.4853D-01 1.4316D-01 Trust test= 9.36D-01 RLast= 4.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00300 0.00306 0.00333 0.00449 0.00654 Eigenvalues --- 0.00865 0.01250 0.03503 0.03787 0.03918 Eigenvalues --- 0.04604 0.04818 0.05068 0.05498 0.05554 Eigenvalues --- 0.05611 0.05806 0.07644 0.07826 0.08309 Eigenvalues --- 0.12222 0.15864 0.15956 0.16000 0.16000 Eigenvalues --- 0.16023 0.16051 0.16114 0.17040 0.17531 Eigenvalues --- 0.19212 0.20120 0.22008 0.26090 0.27530 Eigenvalues --- 0.29018 0.29246 0.29932 0.31920 0.33717 Eigenvalues --- 0.33962 0.34025 0.34066 0.34108 0.34175 Eigenvalues --- 0.34296 0.34322 0.34376 0.34889 0.36233 Eigenvalues --- 0.36604 0.44383 0.51791 0.58454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.27710218D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96501 0.04817 -0.01318 Iteration 1 RMS(Cart)= 0.00379371 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 -0.00003 -0.00001 0.00003 0.00003 2.05671 R2 2.06091 -0.00002 0.00000 0.00005 0.00005 2.06096 R3 2.05655 0.00000 0.00000 0.00010 0.00009 2.05665 R4 2.86091 -0.00004 0.00003 -0.00005 -0.00002 2.86089 R5 2.05841 -0.00011 -0.00001 -0.00014 -0.00014 2.05827 R6 2.87751 0.00011 0.00004 0.00034 0.00039 2.87789 R7 2.75642 -0.00007 0.00000 -0.00025 -0.00025 2.75616 R8 2.06885 -0.00009 0.00000 -0.00019 -0.00019 2.06865 R9 2.88262 -0.00001 0.00005 -0.00006 -0.00001 2.88261 R10 2.68419 0.00011 -0.00004 0.00044 0.00039 2.68458 R11 2.06124 -0.00003 -0.00001 0.00007 0.00006 2.06130 R12 2.06276 -0.00005 0.00000 -0.00002 -0.00002 2.06274 R13 2.87689 -0.00007 0.00003 -0.00020 -0.00018 2.87671 R14 2.05613 -0.00001 -0.00001 0.00010 0.00009 2.05623 R15 2.06204 -0.00001 0.00000 0.00007 0.00007 2.06211 R16 2.05837 0.00001 0.00000 0.00014 0.00013 2.05850 R17 2.45459 0.00058 -0.00004 0.00113 0.00109 2.45568 R18 2.69908 0.00012 -0.00005 0.00030 0.00025 2.69933 R19 1.81845 0.00000 -0.00003 0.00030 0.00027 1.81871 A1 1.89865 0.00002 -0.00001 0.00025 0.00024 1.89889 A2 1.88768 0.00003 -0.00002 0.00008 0.00006 1.88774 A3 1.92775 -0.00005 0.00002 -0.00039 -0.00037 1.92739 A4 1.90110 0.00001 -0.00001 0.00008 0.00007 1.90116 A5 1.93939 0.00003 0.00000 0.00030 0.00030 1.93969 A6 1.90833 -0.00004 0.00002 -0.00031 -0.00030 1.90804 A7 1.93553 0.00002 0.00001 -0.00011 -0.00010 1.93543 A8 2.00413 -0.00002 0.00002 -0.00015 -0.00013 2.00400 A9 1.89943 -0.00004 0.00000 -0.00002 -0.00003 1.89941 A10 1.92165 -0.00001 -0.00004 0.00015 0.00010 1.92176 A11 1.85406 -0.00002 -0.00005 0.00001 -0.00004 1.85402 A12 1.84049 0.00006 0.00006 0.00015 0.00022 1.84071 A13 1.89730 -0.00002 -0.00001 0.00022 0.00020 1.89750 A14 1.97115 0.00000 0.00007 -0.00041 -0.00034 1.97082 A15 1.94152 0.00010 -0.00005 0.00086 0.00082 1.94233 A16 1.91111 0.00002 -0.00002 0.00011 0.00009 1.91120 A17 1.76565 -0.00001 -0.00002 -0.00018 -0.00020 1.76545 A18 1.96489 -0.00010 0.00001 -0.00055 -0.00054 1.96435 A19 1.88584 0.00004 -0.00001 0.00052 0.00051 1.88635 A20 1.90532 -0.00004 0.00001 -0.00050 -0.00050 1.90483 A21 1.96641 0.00000 0.00005 -0.00028 -0.00022 1.96619 A22 1.86652 0.00002 -0.00003 0.00039 0.00036 1.86688 A23 1.91369 -0.00002 -0.00003 0.00018 0.00015 1.91384 A24 1.92303 0.00001 0.00000 -0.00025 -0.00025 1.92278 A25 1.93885 -0.00004 0.00000 -0.00023 -0.00023 1.93862 A26 1.93825 0.00000 0.00000 0.00002 0.00002 1.93827 A27 1.92788 0.00002 0.00003 -0.00003 0.00001 1.92789 A28 1.88243 0.00002 -0.00001 0.00000 -0.00001 1.88242 A29 1.89028 0.00002 -0.00002 0.00015 0.00014 1.89041 A30 1.88426 0.00000 -0.00001 0.00010 0.00009 1.88435 A31 1.95351 0.00005 0.00019 -0.00053 -0.00034 1.95317 A32 1.89680 0.00003 -0.00006 0.00037 0.00031 1.89710 A33 1.75909 -0.00014 0.00000 -0.00066 -0.00066 1.75843 D1 -0.96359 0.00001 0.00000 0.00249 0.00249 -0.96110 D2 1.22842 0.00000 -0.00003 0.00247 0.00244 1.23087 D3 -2.99701 0.00005 0.00006 0.00256 0.00262 -2.99438 D4 -3.07245 0.00000 0.00000 0.00224 0.00224 -3.07021 D5 -0.88043 -0.00001 -0.00003 0.00222 0.00219 -0.87824 D6 1.17733 0.00003 0.00006 0.00231 0.00237 1.17969 D7 1.11168 -0.00001 0.00000 0.00216 0.00216 1.11384 D8 -2.97949 -0.00001 -0.00003 0.00214 0.00211 -2.97738 D9 -0.92173 0.00003 0.00006 0.00223 0.00229 -0.91944 D10 1.15213 -0.00003 0.00027 -0.00595 -0.00569 1.14645 D11 -0.97252 -0.00004 0.00025 -0.00597 -0.00572 -0.97825 D12 3.08150 0.00000 0.00021 -0.00561 -0.00540 3.07610 D13 -2.93184 -0.00002 0.00026 -0.00610 -0.00584 -2.93768 D14 1.22669 -0.00003 0.00024 -0.00612 -0.00588 1.22081 D15 -1.00247 0.00001 0.00021 -0.00576 -0.00555 -1.00802 D16 -0.93863 -0.00001 0.00021 -0.00594 -0.00573 -0.94436 D17 -3.06329 -0.00003 0.00020 -0.00596 -0.00577 -3.06905 D18 0.99074 0.00001 0.00016 -0.00560 -0.00544 0.98529 D19 1.37683 -0.00002 -0.00015 -0.00292 -0.00307 1.37376 D20 -0.70810 -0.00001 -0.00013 -0.00278 -0.00291 -0.71101 D21 -2.74775 -0.00003 -0.00009 -0.00302 -0.00311 -2.75086 D22 1.09381 -0.00001 0.00000 0.00252 0.00253 1.09633 D23 -0.93013 -0.00003 0.00004 0.00205 0.00209 -0.92804 D24 -3.07252 -0.00001 -0.00001 0.00293 0.00292 -3.06960 D25 -1.02305 0.00000 -0.00002 0.00245 0.00243 -1.02061 D26 -3.04698 -0.00002 0.00002 0.00197 0.00199 -3.04498 D27 1.09381 0.00000 -0.00003 0.00285 0.00282 1.09664 D28 -2.97253 0.00005 0.00001 0.00290 0.00291 -2.96961 D29 1.28673 0.00003 0.00004 0.00243 0.00247 1.28920 D30 -0.85567 0.00005 0.00000 0.00331 0.00330 -0.85236 D31 1.15768 0.00000 0.00012 -0.00064 -0.00052 1.15715 D32 -3.11304 0.00002 0.00007 -0.00014 -0.00007 -3.11310 D33 -1.07487 -0.00001 0.00005 -0.00035 -0.00030 -1.07518 D34 1.08837 -0.00003 0.00002 -0.00057 -0.00055 1.08782 D35 -1.00669 -0.00002 0.00003 -0.00042 -0.00040 -1.00708 D36 -3.09678 -0.00003 0.00002 -0.00055 -0.00052 -3.09730 D37 -3.09389 0.00000 0.00002 0.00003 0.00005 -3.09383 D38 1.09424 0.00001 0.00003 0.00017 0.00020 1.09445 D39 -0.99585 0.00000 0.00003 0.00005 0.00008 -0.99577 D40 -1.04407 0.00001 -0.00003 0.00046 0.00043 -1.04365 D41 -3.13913 0.00002 -0.00002 0.00060 0.00058 -3.13855 D42 1.05396 0.00002 -0.00002 0.00048 0.00045 1.05442 D43 -2.05653 0.00007 0.00316 0.00539 0.00855 -2.04798 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.014434 0.001800 NO RMS Displacement 0.003793 0.001200 NO Predicted change in Energy=-1.663948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.655731 2.352037 1.093848 2 6 0 1.269262 1.850064 0.348097 3 1 0 1.151933 2.363494 -0.606921 4 1 0 2.309180 1.920354 0.661299 5 6 0 0.877375 0.392064 0.235806 6 1 0 0.927130 -0.099384 1.206545 7 6 0 -0.479879 0.142672 -0.408350 8 1 0 -0.435780 0.460593 -1.454924 9 6 0 -1.616430 0.874254 0.298699 10 1 0 -1.432367 1.946202 0.215765 11 1 0 -1.593471 0.628486 1.361978 12 6 0 -2.981621 0.542300 -0.287330 13 1 0 -3.209717 -0.515489 -0.173166 14 1 0 -3.019607 0.779779 -1.351719 15 1 0 -3.760563 1.116338 0.212997 16 8 0 1.843848 -0.290799 -0.616748 17 8 0 2.942862 -0.565746 0.019846 18 8 0 -0.734068 -1.247421 -0.553918 19 8 0 -0.861740 -1.828018 0.744928 20 1 0 -0.120817 -2.442240 0.740627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088366 0.000000 3 H 1.771712 1.090613 0.000000 4 H 1.762765 1.088331 1.773125 0.000000 5 C 2.151013 1.513919 2.161506 2.137003 0.000000 6 H 2.468972 2.157391 3.066751 2.507329 1.089188 7 C 2.903016 2.558690 2.763022 3.476082 1.522915 8 H 3.356366 2.844061 2.619346 3.760865 2.141878 9 C 2.824681 3.046615 3.271363 4.078751 2.540772 10 H 2.301279 2.706576 2.744003 3.768069 2.784000 11 H 2.846301 3.273446 3.797902 4.170199 2.725663 12 C 4.291053 4.492663 4.528262 5.549009 3.897190 13 H 4.976918 5.092034 5.244109 6.089982 4.206570 14 H 4.686246 4.735956 4.523784 5.809399 4.225757 15 H 4.669743 5.084854 5.134226 6.139152 4.694205 16 O 3.364869 2.417513 2.743011 2.595984 1.458499 17 O 3.859781 2.957165 3.490087 2.644562 2.286980 18 O 4.195566 3.797549 4.074128 4.557731 2.430704 19 O 4.460642 4.269301 4.842639 4.910399 2.865744 20 H 4.869588 4.528827 5.150812 4.994337 3.047049 6 7 8 9 10 6 H 0.000000 7 C 2.155493 0.000000 8 H 3.042123 1.094685 0.000000 9 C 2.870863 1.525411 2.154122 0.000000 10 H 3.276171 2.132949 2.447737 1.090793 0.000000 11 H 2.628191 2.147130 3.050143 1.091555 1.753891 12 C 4.233410 2.536349 2.802010 1.522291 2.150403 13 H 4.380668 2.817890 3.207860 2.166242 3.061072 14 H 4.784807 2.783176 2.605512 2.168342 2.517315 15 H 4.943641 3.478072 3.777055 2.159457 2.471675 16 O 2.049734 2.372980 2.542407 3.764162 4.053497 17 O 2.385146 3.521415 3.826688 4.789415 5.048851 18 O 2.678955 1.420620 1.953996 2.450923 3.358461 19 O 2.530084 2.315057 3.202894 2.840941 3.853617 20 H 2.608495 2.851464 3.653230 3.664872 4.610213 11 12 13 14 15 11 H 0.000000 12 C 2.157454 0.000000 13 H 2.505513 1.088108 0.000000 14 H 3.069349 1.091221 1.761490 0.000000 15 H 2.500888 1.089310 1.765053 1.763697 0.000000 16 O 4.071315 4.907925 5.077969 5.033837 5.837631 17 O 4.879122 6.035033 6.155811 6.264396 6.913944 18 O 2.815717 2.885423 2.609508 3.157485 3.916017 19 O 2.636398 3.343330 2.842292 3.981573 4.165976 20 H 3.461813 4.260091 3.753491 4.812723 5.117580 16 17 18 19 20 16 O 0.000000 17 O 1.299492 0.000000 18 O 2.750405 3.783346 0.000000 19 O 3.396677 4.073583 1.428423 0.000000 20 H 3.214200 3.664272 1.865346 0.962421 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.669066 2.369356 1.059794 2 6 0 1.278213 1.857446 0.317212 3 1 0 1.154468 2.357475 -0.644086 4 1 0 2.320045 1.932730 0.622798 5 6 0 0.886658 0.397781 0.227686 6 1 0 0.942915 -0.080093 1.204825 7 6 0 -0.474474 0.138614 -0.404313 8 1 0 -0.437237 0.441981 -1.455463 9 6 0 -1.607040 0.879247 0.299701 10 1 0 -1.424268 1.950053 0.200710 11 1 0 -1.577167 0.648300 1.366127 12 6 0 -2.975683 0.538329 -0.272978 13 1 0 -3.202299 -0.517912 -0.142679 14 1 0 -3.020583 0.760964 -1.340303 15 1 0 -3.751844 1.118783 0.224258 16 8 0 1.848192 -0.296266 -0.621414 17 8 0 2.951415 -0.561653 0.011949 18 8 0 -0.728594 -1.253527 -0.528930 19 8 0 -0.847618 -1.816089 0.778644 20 1 0 -0.106300 -2.429851 0.778177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4817669 1.0867237 0.8469679 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 505.9791596912 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 = 505.9667537655 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p41.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 -0.000106 0.000294 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862665619 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021198 -0.000012791 -0.000016048 2 6 -0.000065814 0.000044613 -0.000024439 3 1 -0.000004039 -0.000027504 0.000037792 4 1 -0.000041230 -0.000009543 -0.000005525 5 6 0.000044797 -0.000058204 -0.000045121 6 1 -0.000020820 0.000014315 -0.000039635 7 6 0.000024742 -0.000000344 -0.000047887 8 1 0.000005475 -0.000003645 0.000030348 9 6 0.000006584 0.000022722 0.000042083 10 1 -0.000003973 -0.000036247 0.000007574 11 1 0.000003928 0.000004025 -0.000032145 12 6 -0.000050362 0.000022168 -0.000001309 13 1 0.000013251 0.000051264 0.000000177 14 1 -0.000001279 -0.000008565 0.000038670 15 1 0.000023439 -0.000018741 -0.000024069 16 8 -0.000045440 -0.000006899 0.000059706 17 8 0.000061184 -0.000010210 0.000002278 18 8 -0.000008297 0.000071023 -0.000021141 19 8 0.000130589 -0.000102569 0.000008645 20 1 -0.000093932 0.000065129 0.000030046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130589 RMS 0.000039936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135732 RMS 0.000034669 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= -1.77D-06 DEPred=-1.66D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7640D-02 Trust test= 1.06D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00323 0.00348 0.00441 0.00635 Eigenvalues --- 0.00842 0.01280 0.03521 0.03857 0.03927 Eigenvalues --- 0.04653 0.04855 0.05071 0.05499 0.05554 Eigenvalues --- 0.05611 0.05799 0.07666 0.07835 0.08309 Eigenvalues --- 0.12186 0.15826 0.15965 0.16000 0.16004 Eigenvalues --- 0.16026 0.16046 0.16543 0.16981 0.17231 Eigenvalues --- 0.20018 0.20102 0.22312 0.25919 0.27782 Eigenvalues --- 0.29111 0.29804 0.29941 0.31948 0.33762 Eigenvalues --- 0.33983 0.34046 0.34067 0.34124 0.34237 Eigenvalues --- 0.34311 0.34363 0.34695 0.35082 0.36139 Eigenvalues --- 0.36716 0.44665 0.54062 0.56066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.50437217D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98686 0.03593 -0.00821 -0.01458 Iteration 1 RMS(Cart)= 0.00235962 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00003 0.00004 -0.00009 -0.00005 2.05666 R2 2.06096 -0.00005 0.00004 -0.00013 -0.00009 2.06087 R3 2.05665 -0.00004 0.00004 -0.00010 -0.00007 2.05658 R4 2.86089 -0.00003 0.00008 -0.00011 -0.00004 2.86086 R5 2.05827 -0.00004 0.00006 -0.00016 -0.00010 2.05817 R6 2.87789 -0.00007 0.00004 -0.00011 -0.00007 2.87783 R7 2.75616 -0.00002 0.00001 -0.00022 -0.00021 2.75595 R8 2.06865 -0.00003 0.00003 -0.00016 -0.00012 2.06853 R9 2.88261 0.00003 0.00006 0.00010 0.00016 2.88277 R10 2.68458 -0.00004 0.00000 0.00001 0.00001 2.68460 R11 2.06130 -0.00004 0.00005 -0.00010 -0.00006 2.06124 R12 2.06274 -0.00003 0.00005 -0.00011 -0.00007 2.06267 R13 2.87671 0.00000 0.00006 -0.00009 -0.00003 2.87669 R14 2.05623 -0.00005 0.00004 -0.00013 -0.00010 2.05613 R15 2.06211 -0.00004 0.00004 -0.00010 -0.00006 2.06205 R16 2.05850 -0.00004 0.00004 -0.00008 -0.00005 2.05845 R17 2.45568 0.00006 0.00003 0.00035 0.00038 2.45607 R18 2.69933 0.00005 -0.00005 0.00003 -0.00001 2.69932 R19 1.81871 -0.00011 0.00008 -0.00015 -0.00007 1.81864 A1 1.89889 0.00000 -0.00001 0.00010 0.00009 1.89898 A2 1.88774 0.00000 -0.00001 -0.00002 -0.00003 1.88771 A3 1.92739 0.00000 0.00001 -0.00011 -0.00010 1.92729 A4 1.90116 0.00001 -0.00001 0.00013 0.00012 1.90128 A5 1.93969 -0.00001 0.00002 0.00004 0.00007 1.93976 A6 1.90804 -0.00001 0.00001 -0.00014 -0.00013 1.90790 A7 1.93543 0.00004 -0.00003 -0.00007 -0.00009 1.93534 A8 2.00400 -0.00014 -0.00003 -0.00076 -0.00080 2.00320 A9 1.89941 0.00005 0.00005 0.00044 0.00048 1.89989 A10 1.92176 0.00002 0.00000 -0.00011 -0.00011 1.92165 A11 1.85402 -0.00004 0.00006 0.00001 0.00007 1.85408 A12 1.84071 0.00007 -0.00003 0.00060 0.00056 1.84127 A13 1.89750 0.00003 0.00007 0.00006 0.00013 1.89764 A14 1.97082 -0.00009 -0.00009 -0.00068 -0.00077 1.97005 A15 1.94233 0.00001 -0.00002 0.00030 0.00028 1.94261 A16 1.91120 0.00002 0.00005 0.00006 0.00011 1.91132 A17 1.76545 -0.00001 0.00001 0.00018 0.00019 1.76564 A18 1.96435 0.00006 0.00000 0.00017 0.00017 1.96451 A19 1.88635 -0.00002 -0.00002 0.00000 -0.00003 1.88633 A20 1.90483 -0.00003 0.00004 -0.00019 -0.00015 1.90467 A21 1.96619 0.00007 0.00000 0.00027 0.00027 1.96646 A22 1.86688 0.00001 -0.00002 0.00004 0.00002 1.86690 A23 1.91384 -0.00003 0.00001 -0.00015 -0.00015 1.91369 A24 1.92278 -0.00001 0.00000 0.00002 0.00002 1.92280 A25 1.93862 -0.00001 0.00003 -0.00011 -0.00008 1.93854 A26 1.93827 0.00000 0.00002 0.00001 0.00003 1.93830 A27 1.92789 0.00001 -0.00002 0.00008 0.00006 1.92795 A28 1.88242 0.00000 -0.00002 -0.00001 -0.00002 1.88240 A29 1.89041 0.00000 -0.00001 0.00004 0.00004 1.89045 A30 1.88435 -0.00001 -0.00001 -0.00001 -0.00001 1.88433 A31 1.95317 0.00006 -0.00003 0.00013 0.00010 1.95327 A32 1.89710 0.00001 -0.00009 0.00031 0.00022 1.89732 A33 1.75843 0.00006 0.00001 0.00033 0.00034 1.75876 D1 -0.96110 0.00002 0.00007 0.00148 0.00155 -0.95955 D2 1.23087 -0.00002 0.00003 0.00066 0.00069 1.23155 D3 -2.99438 0.00001 -0.00001 0.00124 0.00123 -2.99315 D4 -3.07021 0.00002 0.00007 0.00139 0.00147 -3.06874 D5 -0.87824 -0.00002 0.00002 0.00058 0.00060 -0.87764 D6 1.17969 0.00001 -0.00001 0.00116 0.00115 1.18084 D7 1.11384 0.00001 0.00007 0.00130 0.00137 1.11521 D8 -2.97738 -0.00003 0.00002 0.00048 0.00050 -2.97688 D9 -0.91944 0.00001 -0.00001 0.00106 0.00105 -0.91839 D10 1.14645 0.00001 0.00003 -0.00226 -0.00223 1.14422 D11 -0.97825 0.00003 -0.00002 -0.00193 -0.00196 -0.98020 D12 3.07610 0.00001 0.00007 -0.00186 -0.00179 3.07432 D13 -2.93768 -0.00002 -0.00003 -0.00304 -0.00307 -2.94075 D14 1.22081 0.00000 -0.00009 -0.00272 -0.00280 1.21801 D15 -1.00802 -0.00002 0.00001 -0.00264 -0.00263 -1.01066 D16 -0.94436 -0.00002 0.00002 -0.00277 -0.00275 -0.94711 D17 -3.06905 0.00000 -0.00004 -0.00244 -0.00248 -3.07153 D18 0.98529 -0.00001 0.00006 -0.00237 -0.00231 0.98299 D19 1.37376 0.00004 -0.00007 -0.00245 -0.00252 1.37124 D20 -0.71101 -0.00001 -0.00009 -0.00261 -0.00270 -0.71371 D21 -2.75086 -0.00006 -0.00010 -0.00277 -0.00287 -2.75373 D22 1.09633 -0.00001 -0.00008 -0.00177 -0.00185 1.09449 D23 -0.92804 0.00000 -0.00006 -0.00171 -0.00178 -0.92982 D24 -3.06960 -0.00002 -0.00009 -0.00179 -0.00188 -3.07148 D25 -1.02061 0.00000 -0.00015 -0.00144 -0.00158 -1.02220 D26 -3.04498 0.00002 -0.00013 -0.00139 -0.00151 -3.04650 D27 1.09664 0.00000 -0.00015 -0.00146 -0.00161 1.09502 D28 -2.96961 -0.00002 -0.00019 -0.00178 -0.00197 -2.97159 D29 1.28920 -0.00001 -0.00017 -0.00173 -0.00190 1.28730 D30 -0.85236 -0.00003 -0.00020 -0.00180 -0.00200 -0.85437 D31 1.15715 -0.00005 -0.00022 -0.00215 -0.00237 1.15478 D32 -3.11310 -0.00003 -0.00015 -0.00186 -0.00201 -3.11511 D33 -1.07518 0.00001 -0.00008 -0.00162 -0.00170 -1.07687 D34 1.08782 0.00000 0.00012 0.00047 0.00059 1.08841 D35 -1.00708 0.00001 0.00011 0.00054 0.00066 -1.00642 D36 -3.09730 0.00000 0.00012 0.00050 0.00062 -3.09668 D37 -3.09383 0.00000 0.00010 0.00054 0.00064 -3.09320 D38 1.09445 0.00001 0.00009 0.00061 0.00070 1.09515 D39 -0.99577 0.00001 0.00010 0.00057 0.00066 -0.99511 D40 -1.04365 -0.00001 0.00008 0.00051 0.00059 -1.04306 D41 -3.13855 0.00000 0.00007 0.00058 0.00065 -3.13790 D42 1.05442 0.00000 0.00008 0.00054 0.00061 1.05503 D43 -2.04798 0.00000 0.00075 0.00190 0.00264 -2.04533 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007861 0.001800 NO RMS Displacement 0.002359 0.001200 NO Predicted change in Energy=-4.755439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.654764 2.352608 1.091406 2 6 0 1.268323 1.849827 0.346262 3 1 0 1.150756 2.361839 -0.609432 4 1 0 2.308207 1.920730 0.659316 5 6 0 0.876840 0.391568 0.236195 6 1 0 0.925463 -0.097945 1.207911 7 6 0 -0.480186 0.141996 -0.408287 8 1 0 -0.436246 0.460596 -1.454592 9 6 0 -1.616411 0.873352 0.299700 10 1 0 -1.431258 1.945245 0.218903 11 1 0 -1.593994 0.625481 1.362467 12 6 0 -2.981820 0.544135 -0.287327 13 1 0 -3.211331 -0.513465 -0.174742 14 1 0 -3.019073 0.783124 -1.351370 15 1 0 -3.760182 1.118509 0.213463 16 8 0 1.843857 -0.293175 -0.614040 17 8 0 2.943634 -0.564436 0.023233 18 8 0 -0.734311 -1.248050 -0.554477 19 8 0 -0.859112 -1.830049 0.744013 20 1 0 -0.116657 -2.442351 0.738758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088340 0.000000 3 H 1.771706 1.090564 0.000000 4 H 1.762695 1.088296 1.773131 0.000000 5 C 2.150903 1.513900 2.161500 2.136862 0.000000 6 H 2.468211 2.157269 3.066600 2.507586 1.089137 7 C 2.902412 2.557991 2.761908 3.475458 1.522879 8 H 3.354417 2.842287 2.616791 3.759338 2.141896 9 C 2.823691 3.045876 3.270982 4.077861 2.540167 10 H 2.297541 2.704268 2.743444 3.765390 2.782360 11 H 2.848395 3.274836 3.799602 4.171242 2.725476 12 C 4.289081 4.491100 4.526144 5.547570 3.897000 13 H 4.976363 5.091551 5.242531 6.089848 4.207266 14 H 4.682681 4.733030 4.519987 5.806626 4.225140 15 H 4.667498 5.083142 5.132284 6.137401 4.693712 16 O 3.364916 2.417826 2.743996 2.595849 1.458388 17 O 3.858635 2.956295 3.489665 2.642805 2.287123 18 O 4.195617 3.797199 4.072812 4.557563 2.430909 19 O 4.461740 4.269154 4.841829 4.909931 2.864784 20 H 4.869403 4.527143 5.148223 4.992270 3.044783 6 7 8 9 10 6 H 0.000000 7 C 2.155346 0.000000 8 H 3.042226 1.094619 0.000000 9 C 2.868691 1.525495 2.154227 0.000000 10 H 3.272139 2.132982 2.448431 1.090763 0.000000 11 H 2.625813 2.147066 3.050145 1.091520 1.753852 12 C 4.232595 2.536635 2.801683 1.522277 2.150260 13 H 4.381489 2.818390 3.207476 2.166132 3.060861 14 H 4.783885 2.783235 2.604932 2.168325 2.517426 15 H 4.942060 3.478294 3.776746 2.159466 2.471317 16 O 2.049651 2.373370 2.544322 3.764195 4.053480 17 O 2.386229 3.522470 3.828609 4.789329 5.047421 18 O 2.680224 1.420627 1.954104 2.451136 3.358718 19 O 2.529840 2.315241 3.203082 2.842410 3.854340 20 H 2.608133 2.850740 3.652400 3.665505 4.609710 11 12 13 14 15 11 H 0.000000 12 C 2.157429 0.000000 13 H 2.505192 1.088057 0.000000 14 H 3.069301 1.091188 1.761408 0.000000 15 H 2.501132 1.089286 1.765015 1.763641 0.000000 16 O 4.070544 4.908665 5.079019 5.034895 5.838054 17 O 4.878474 6.036255 6.158358 6.265725 6.914451 18 O 2.814933 2.886969 2.611406 3.159247 3.917426 19 O 2.636695 3.347581 2.847883 3.985566 4.170334 20 H 3.461666 4.263931 3.759267 4.816258 5.121615 16 17 18 19 20 16 O 0.000000 17 O 1.299695 0.000000 18 O 2.749961 3.785281 0.000000 19 O 3.392983 4.072122 1.428417 0.000000 20 H 3.208214 3.661137 1.865559 0.962383 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.666850 2.370347 1.057440 2 6 0 1.275989 1.858323 0.314968 3 1 0 1.151154 2.357191 -0.646738 4 1 0 2.317894 1.934818 0.619876 5 6 0 0.885802 0.398196 0.227341 6 1 0 0.941772 -0.078048 1.205235 7 6 0 -0.475261 0.138146 -0.404359 8 1 0 -0.438943 0.442604 -1.455157 9 6 0 -1.607627 0.877537 0.301461 10 1 0 -1.424533 1.948478 0.204894 11 1 0 -1.577575 0.644111 1.367306 12 6 0 -2.976567 0.538616 -0.271655 13 1 0 -3.203819 -0.517662 -0.143192 14 1 0 -3.021450 0.763123 -1.338553 15 1 0 -3.752280 1.118701 0.226656 16 8 0 1.847924 -0.296735 -0.620178 17 8 0 2.952423 -0.557902 0.013131 18 8 0 -0.728436 -1.254084 -0.529972 19 8 0 -0.843515 -1.818607 0.777103 20 1 0 -0.100257 -2.429953 0.775031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4811439 1.0869521 0.8468434 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 505.9739964488 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 = 505.9615888330 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p41.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000108 -0.000394 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862666029 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028036 -0.000002024 -0.000012132 2 6 0.000009520 0.000019443 0.000004813 3 1 -0.000002378 -0.000011624 0.000012197 4 1 -0.000017688 0.000011344 -0.000002085 5 6 0.000019745 -0.000008779 -0.000000533 6 1 -0.000000845 -0.000007348 -0.000008952 7 6 0.000018464 -0.000032810 0.000036730 8 1 -0.000002079 -0.000011331 -0.000010942 9 6 -0.000000632 0.000013289 -0.000012327 10 1 -0.000012297 -0.000028146 0.000002634 11 1 0.000007126 0.000001250 -0.000008255 12 6 -0.000014706 0.000001291 -0.000000673 13 1 -0.000000826 0.000009125 -0.000000435 14 1 -0.000000848 0.000001204 0.000017535 15 1 0.000014365 -0.000016451 -0.000011477 16 8 0.000083066 -0.000036353 0.000061768 17 8 -0.000117772 0.000037339 -0.000058053 18 8 -0.000008920 0.000047107 -0.000013726 19 8 0.000048308 -0.000026095 0.000009113 20 1 -0.000049639 0.000039570 -0.000005202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117772 RMS 0.000028495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135346 RMS 0.000020149 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= -4.10D-07 DEPred=-4.76D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00324 0.00354 0.00433 0.00621 Eigenvalues --- 0.00872 0.01275 0.03514 0.03905 0.03961 Eigenvalues --- 0.04771 0.04873 0.05088 0.05500 0.05554 Eigenvalues --- 0.05609 0.05794 0.07653 0.07839 0.08311 Eigenvalues --- 0.12133 0.15954 0.15980 0.16002 0.16006 Eigenvalues --- 0.16015 0.16202 0.16560 0.16760 0.17328 Eigenvalues --- 0.20002 0.21407 0.22861 0.26028 0.28218 Eigenvalues --- 0.29207 0.29944 0.30820 0.31904 0.33828 Eigenvalues --- 0.33984 0.34060 0.34089 0.34143 0.34211 Eigenvalues --- 0.34336 0.34394 0.34588 0.34852 0.35336 Eigenvalues --- 0.36945 0.44990 0.52901 0.60945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.02135060D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90191 0.12057 -0.03240 0.00398 0.00595 Iteration 1 RMS(Cart)= 0.00052188 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.00002 -0.00001 -0.00006 -0.00007 2.05660 R2 2.06087 -0.00002 -0.00001 -0.00005 -0.00005 2.06081 R3 2.05658 -0.00002 -0.00001 -0.00005 -0.00005 2.05653 R4 2.86086 0.00002 -0.00003 0.00010 0.00007 2.86092 R5 2.05817 0.00000 -0.00002 0.00000 -0.00002 2.05815 R6 2.87783 0.00000 0.00000 0.00000 0.00000 2.87782 R7 2.75595 -0.00003 0.00001 -0.00010 -0.00009 2.75586 R8 2.06853 0.00001 -0.00001 0.00001 0.00001 2.06854 R9 2.88277 -0.00001 -0.00004 0.00003 -0.00001 2.88275 R10 2.68460 -0.00006 0.00001 -0.00014 -0.00014 2.68446 R11 2.06124 -0.00003 -0.00001 -0.00007 -0.00009 2.06116 R12 2.06267 -0.00001 -0.00001 -0.00001 -0.00003 2.06265 R13 2.87669 0.00000 -0.00002 0.00004 0.00001 2.87670 R14 2.05613 -0.00001 0.00000 -0.00003 -0.00003 2.05610 R15 2.06205 -0.00002 -0.00001 -0.00004 -0.00005 2.06200 R16 2.05845 -0.00002 -0.00001 -0.00006 -0.00007 2.05838 R17 2.45607 -0.00014 -0.00003 -0.00014 -0.00017 2.45589 R18 2.69932 0.00000 0.00002 -0.00005 -0.00003 2.69929 R19 1.81864 -0.00006 -0.00002 -0.00010 -0.00012 1.81852 A1 1.89898 0.00000 0.00000 0.00000 0.00000 1.89897 A2 1.88771 -0.00002 0.00001 -0.00012 -0.00012 1.88759 A3 1.92729 0.00002 0.00000 0.00009 0.00009 1.92738 A4 1.90128 0.00000 -0.00001 0.00001 0.00000 1.90129 A5 1.93976 -0.00001 -0.00001 -0.00005 -0.00006 1.93970 A6 1.90790 0.00002 0.00001 0.00007 0.00008 1.90798 A7 1.93534 0.00000 0.00002 0.00006 0.00008 1.93542 A8 2.00320 0.00002 0.00009 -0.00010 -0.00001 2.00319 A9 1.89989 0.00000 -0.00007 0.00013 0.00006 1.89995 A10 1.92165 0.00000 0.00001 -0.00002 0.00000 1.92164 A11 1.85408 0.00000 -0.00003 -0.00003 -0.00007 1.85402 A12 1.84127 -0.00002 -0.00004 -0.00003 -0.00007 1.84120 A13 1.89764 -0.00001 -0.00004 0.00010 0.00006 1.89770 A14 1.97005 0.00003 0.00011 -0.00001 0.00010 1.97015 A15 1.94261 0.00001 -0.00001 0.00005 0.00005 1.94266 A16 1.91132 0.00000 -0.00003 0.00010 0.00007 1.91138 A17 1.76564 0.00000 -0.00003 -0.00010 -0.00013 1.76551 A18 1.96451 -0.00004 -0.00003 -0.00014 -0.00016 1.96435 A19 1.88633 0.00001 0.00002 0.00007 0.00009 1.88642 A20 1.90467 -0.00001 -0.00001 -0.00008 -0.00009 1.90458 A21 1.96646 -0.00001 -0.00003 0.00003 0.00000 1.96646 A22 1.86690 0.00000 0.00001 -0.00001 0.00000 1.86690 A23 1.91369 0.00000 0.00001 -0.00002 -0.00001 1.91368 A24 1.92280 0.00001 -0.00001 0.00001 0.00001 1.92280 A25 1.93854 0.00000 -0.00001 0.00003 0.00002 1.93856 A26 1.93830 0.00000 -0.00001 0.00000 -0.00001 1.93829 A27 1.92795 0.00001 0.00000 0.00003 0.00004 1.92798 A28 1.88240 0.00000 0.00001 0.00000 0.00000 1.88240 A29 1.89045 0.00000 0.00000 -0.00003 -0.00002 1.89042 A30 1.88433 0.00000 0.00001 -0.00003 -0.00003 1.88430 A31 1.95327 -0.00003 0.00000 -0.00008 -0.00008 1.95318 A32 1.89732 -0.00003 0.00002 -0.00013 -0.00011 1.89722 A33 1.75876 -0.00001 -0.00005 0.00004 -0.00001 1.75875 D1 -0.95955 0.00000 -0.00014 0.00060 0.00046 -0.95909 D2 1.23155 0.00001 -0.00004 0.00055 0.00051 1.23207 D3 -2.99315 0.00000 -0.00007 0.00053 0.00046 -2.99269 D4 -3.06874 0.00000 -0.00014 0.00058 0.00044 -3.06830 D5 -0.87764 0.00001 -0.00003 0.00052 0.00049 -0.87714 D6 1.18084 0.00000 -0.00007 0.00051 0.00044 1.18128 D7 1.11521 0.00000 -0.00013 0.00055 0.00042 1.11563 D8 -2.97688 0.00001 -0.00002 0.00050 0.00047 -2.97640 D9 -0.91839 0.00000 -0.00006 0.00048 0.00042 -0.91797 D10 1.14422 0.00000 0.00011 -0.00069 -0.00057 1.14365 D11 -0.98020 -0.00001 0.00011 -0.00087 -0.00077 -0.98097 D12 3.07432 0.00000 0.00006 -0.00073 -0.00067 3.07365 D13 -2.94075 0.00001 0.00022 -0.00070 -0.00048 -2.94123 D14 1.21801 0.00000 0.00021 -0.00089 -0.00067 1.21734 D15 -1.01066 0.00001 0.00016 -0.00074 -0.00057 -1.01123 D16 -0.94711 0.00000 0.00017 -0.00076 -0.00059 -0.94771 D17 -3.07153 -0.00002 0.00016 -0.00095 -0.00079 -3.07232 D18 0.98299 0.00000 0.00011 -0.00080 -0.00069 0.98230 D19 1.37124 -0.00001 0.00022 -0.00094 -0.00072 1.37052 D20 -0.71371 -0.00001 0.00025 -0.00107 -0.00081 -0.71452 D21 -2.75373 0.00000 0.00027 -0.00102 -0.00074 -2.75447 D22 1.09449 0.00000 0.00026 0.00005 0.00031 1.09479 D23 -0.92982 0.00000 0.00024 0.00007 0.00031 -0.92951 D24 -3.07148 0.00000 0.00027 0.00009 0.00036 -3.07112 D25 -1.02220 -0.00001 0.00026 -0.00014 0.00012 -1.02208 D26 -3.04650 -0.00001 0.00024 -0.00012 0.00011 -3.04639 D27 1.09502 -0.00001 0.00027 -0.00010 0.00017 1.09519 D28 -2.97159 0.00001 0.00032 0.00000 0.00032 -2.97126 D29 1.28730 0.00001 0.00030 0.00002 0.00032 1.28762 D30 -0.85437 0.00001 0.00033 0.00004 0.00038 -0.85399 D31 1.15478 0.00001 0.00032 -0.00058 -0.00027 1.15452 D32 -3.11511 0.00000 0.00026 -0.00050 -0.00024 -3.11535 D33 -1.07687 -0.00001 0.00020 -0.00051 -0.00031 -1.07718 D34 1.08841 -0.00001 -0.00012 -0.00028 -0.00039 1.08802 D35 -1.00642 -0.00001 -0.00012 -0.00029 -0.00041 -1.00683 D36 -3.09668 -0.00001 -0.00012 -0.00027 -0.00039 -3.09707 D37 -3.09320 0.00000 -0.00010 -0.00018 -0.00028 -3.09348 D38 1.09515 0.00000 -0.00010 -0.00019 -0.00029 1.09485 D39 -0.99511 0.00000 -0.00010 -0.00017 -0.00028 -0.99539 D40 -1.04306 0.00000 -0.00008 -0.00020 -0.00028 -1.04334 D41 -3.13790 0.00000 -0.00008 -0.00021 -0.00029 -3.13819 D42 1.05503 0.00000 -0.00008 -0.00019 -0.00028 1.05475 D43 -2.04533 -0.00001 -0.00039 -0.00029 -0.00068 -2.04601 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-6.562868D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4584 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5255 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4206 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5223 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0881 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2997 -DE/DX = -0.0001 ! ! R18 R(18,19) 1.4284 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9624 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.8034 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1578 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4253 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9354 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1399 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3148 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8867 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.775 -DE/DX = 0.0 ! ! A9 A(2,5,16) 108.8556 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1024 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2312 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.4971 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7265 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.8755 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.3033 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.5103 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.1637 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.5584 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.0785 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.1298 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.6697 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9655 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6464 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1681 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0701 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0564 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.4631 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8535 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3147 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9642 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.9141 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.7087 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.7697 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.9781 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 70.5629 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.4949 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.8259 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -50.2849 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.6574 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.8966 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.5624 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.6201 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 65.559 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -56.1614 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 176.1454 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -168.4927 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 69.7869 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -57.9063 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -54.2655 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -175.9859 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 56.3209 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 78.5662 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -40.8926 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -157.7769 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 62.7094 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -53.2745 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -175.9829 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -58.5676 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -174.5515 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 62.7402 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -170.2593 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 73.7568 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -48.9515 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 66.1641 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -178.4826 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -61.7004 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.3616 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -57.6639 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -177.4268 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.2272 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.7473 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.0156 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.763 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.7884 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.4487 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -117.189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.654764 2.352608 1.091406 2 6 0 1.268323 1.849827 0.346262 3 1 0 1.150756 2.361839 -0.609432 4 1 0 2.308207 1.920730 0.659316 5 6 0 0.876840 0.391568 0.236195 6 1 0 0.925463 -0.097945 1.207911 7 6 0 -0.480186 0.141996 -0.408287 8 1 0 -0.436246 0.460596 -1.454592 9 6 0 -1.616411 0.873352 0.299700 10 1 0 -1.431258 1.945245 0.218903 11 1 0 -1.593994 0.625481 1.362467 12 6 0 -2.981820 0.544135 -0.287327 13 1 0 -3.211331 -0.513465 -0.174742 14 1 0 -3.019073 0.783124 -1.351370 15 1 0 -3.760182 1.118509 0.213463 16 8 0 1.843857 -0.293175 -0.614040 17 8 0 2.943634 -0.564436 0.023233 18 8 0 -0.734311 -1.248050 -0.554477 19 8 0 -0.859112 -1.830049 0.744013 20 1 0 -0.116657 -2.442351 0.738758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088340 0.000000 3 H 1.771706 1.090564 0.000000 4 H 1.762695 1.088296 1.773131 0.000000 5 C 2.150903 1.513900 2.161500 2.136862 0.000000 6 H 2.468211 2.157269 3.066600 2.507586 1.089137 7 C 2.902412 2.557991 2.761908 3.475458 1.522879 8 H 3.354417 2.842287 2.616791 3.759338 2.141896 9 C 2.823691 3.045876 3.270982 4.077861 2.540167 10 H 2.297541 2.704268 2.743444 3.765390 2.782360 11 H 2.848395 3.274836 3.799602 4.171242 2.725476 12 C 4.289081 4.491100 4.526144 5.547570 3.897000 13 H 4.976363 5.091551 5.242531 6.089848 4.207266 14 H 4.682681 4.733030 4.519987 5.806626 4.225140 15 H 4.667498 5.083142 5.132284 6.137401 4.693712 16 O 3.364916 2.417826 2.743996 2.595849 1.458388 17 O 3.858635 2.956295 3.489665 2.642805 2.287123 18 O 4.195617 3.797199 4.072812 4.557563 2.430909 19 O 4.461740 4.269154 4.841829 4.909931 2.864784 20 H 4.869403 4.527143 5.148223 4.992270 3.044783 6 7 8 9 10 6 H 0.000000 7 C 2.155346 0.000000 8 H 3.042226 1.094619 0.000000 9 C 2.868691 1.525495 2.154227 0.000000 10 H 3.272139 2.132982 2.448431 1.090763 0.000000 11 H 2.625813 2.147066 3.050145 1.091520 1.753852 12 C 4.232595 2.536635 2.801683 1.522277 2.150260 13 H 4.381489 2.818390 3.207476 2.166132 3.060861 14 H 4.783885 2.783235 2.604932 2.168325 2.517426 15 H 4.942060 3.478294 3.776746 2.159466 2.471317 16 O 2.049651 2.373370 2.544322 3.764195 4.053480 17 O 2.386229 3.522470 3.828609 4.789329 5.047421 18 O 2.680224 1.420627 1.954104 2.451136 3.358718 19 O 2.529840 2.315241 3.203082 2.842410 3.854340 20 H 2.608133 2.850740 3.652400 3.665505 4.609710 11 12 13 14 15 11 H 0.000000 12 C 2.157429 0.000000 13 H 2.505192 1.088057 0.000000 14 H 3.069301 1.091188 1.761408 0.000000 15 H 2.501132 1.089286 1.765015 1.763641 0.000000 16 O 4.070544 4.908665 5.079019 5.034895 5.838054 17 O 4.878474 6.036255 6.158358 6.265725 6.914451 18 O 2.814933 2.886969 2.611406 3.159247 3.917426 19 O 2.636695 3.347581 2.847883 3.985566 4.170334 20 H 3.461666 4.263931 3.759267 4.816258 5.121615 16 17 18 19 20 16 O 0.000000 17 O 1.299695 0.000000 18 O 2.749961 3.785281 0.000000 19 O 3.392983 4.072122 1.428417 0.000000 20 H 3.208214 3.661137 1.865559 0.962383 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.666850 2.370347 1.057440 2 6 0 1.275989 1.858323 0.314968 3 1 0 1.151154 2.357191 -0.646738 4 1 0 2.317894 1.934818 0.619876 5 6 0 0.885802 0.398196 0.227341 6 1 0 0.941772 -0.078048 1.205235 7 6 0 -0.475261 0.138146 -0.404359 8 1 0 -0.438943 0.442604 -1.455157 9 6 0 -1.607627 0.877537 0.301461 10 1 0 -1.424533 1.948478 0.204894 11 1 0 -1.577575 0.644111 1.367306 12 6 0 -2.976567 0.538616 -0.271655 13 1 0 -3.203819 -0.517662 -0.143192 14 1 0 -3.021450 0.763123 -1.338553 15 1 0 -3.752280 1.118701 0.226656 16 8 0 1.847924 -0.296735 -0.620178 17 8 0 2.952423 -0.557902 0.013131 18 8 0 -0.728436 -1.254084 -0.529972 19 8 0 -0.843515 -1.818607 0.777103 20 1 0 -0.100257 -2.429953 0.775031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4811439 1.0869521 0.8468434 ********************************************************************** 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 -- -19.37527 -19.32384 -19.32207 -19.31875 -10.36061 Alpha occ. eigenvalues -- -10.35836 -10.29757 -10.29648 -10.27786 -1.31108 Alpha occ. eigenvalues -- -1.24569 -1.03752 -0.98806 -0.89733 -0.85825 Alpha occ. eigenvalues -- -0.79033 -0.72640 -0.69857 -0.63083 -0.62412 Alpha occ. eigenvalues -- -0.61249 -0.59642 -0.58140 -0.54107 -0.53018 Alpha occ. eigenvalues -- -0.52952 -0.49993 -0.49958 -0.47523 -0.46672 Alpha occ. eigenvalues -- -0.45317 -0.44146 -0.42996 -0.40303 -0.37176 Alpha occ. eigenvalues -- -0.36666 -0.35853 Alpha virt. eigenvalues -- 0.02783 0.03461 0.03664 0.04021 0.05297 Alpha virt. eigenvalues -- 0.05700 0.05861 0.06112 0.06692 0.08020 Alpha virt. eigenvalues -- 0.08231 0.09118 0.10337 0.10905 0.11382 Alpha virt. eigenvalues -- 0.11695 0.11804 0.12039 0.12576 0.12630 Alpha virt. eigenvalues -- 0.13812 0.14345 0.14468 0.14802 0.15221 Alpha virt. eigenvalues -- 0.15356 0.16151 0.16277 0.16807 0.17397 Alpha virt. eigenvalues -- 0.18252 0.18686 0.19540 0.20178 0.20627 Alpha virt. eigenvalues -- 0.21315 0.21847 0.22264 0.22620 0.23121 Alpha virt. eigenvalues -- 0.23459 0.23860 0.24214 0.24744 0.25049 Alpha virt. eigenvalues -- 0.25519 0.25890 0.26303 0.27621 0.28141 Alpha virt. eigenvalues -- 0.28598 0.29205 0.29921 0.30151 0.30864 Alpha virt. eigenvalues -- 0.31030 0.32125 0.32416 0.32493 0.33123 Alpha virt. eigenvalues -- 0.33584 0.34132 0.34592 0.34744 0.35141 Alpha virt. eigenvalues -- 0.36107 0.36754 0.37180 0.37427 0.37900 Alpha virt. eigenvalues -- 0.38394 0.38694 0.38910 0.39424 0.40109 Alpha virt. eigenvalues -- 0.40292 0.40920 0.41520 0.42040 0.42175 Alpha virt. eigenvalues -- 0.42623 0.43291 0.43773 0.44354 0.44610 Alpha virt. eigenvalues -- 0.44891 0.45383 0.46287 0.46426 0.46938 Alpha virt. eigenvalues -- 0.47709 0.48169 0.48893 0.48983 0.50494 Alpha virt. eigenvalues -- 0.50567 0.50943 0.51524 0.52260 0.53525 Alpha virt. eigenvalues -- 0.53730 0.53980 0.54623 0.55208 0.55810 Alpha virt. eigenvalues -- 0.56215 0.56705 0.57244 0.58144 0.58432 Alpha virt. eigenvalues -- 0.59042 0.59879 0.60469 0.60799 0.61742 Alpha virt. eigenvalues -- 0.62033 0.62460 0.63092 0.64582 0.65033 Alpha virt. eigenvalues -- 0.65531 0.66051 0.66754 0.67792 0.69491 Alpha virt. eigenvalues -- 0.71052 0.71068 0.71769 0.72860 0.73626 Alpha virt. eigenvalues -- 0.74198 0.75101 0.75535 0.75743 0.76353 Alpha virt. eigenvalues -- 0.77518 0.77680 0.78467 0.78766 0.79424 Alpha virt. eigenvalues -- 0.80218 0.80773 0.81897 0.82226 0.82983 Alpha virt. eigenvalues -- 0.83613 0.84166 0.85253 0.85380 0.85908 Alpha virt. eigenvalues -- 0.86504 0.86991 0.87699 0.88042 0.88573 Alpha virt. eigenvalues -- 0.89300 0.90098 0.90253 0.91346 0.91773 Alpha virt. eigenvalues -- 0.92268 0.92776 0.93652 0.94559 0.95128 Alpha virt. eigenvalues -- 0.95687 0.95953 0.96267 0.97341 0.97952 Alpha virt. eigenvalues -- 0.98666 0.99141 1.00638 1.00999 1.01523 Alpha virt. eigenvalues -- 1.01998 1.02762 1.03518 1.04305 1.04999 Alpha virt. eigenvalues -- 1.05513 1.05929 1.06218 1.07076 1.07821 Alpha virt. eigenvalues -- 1.08665 1.08968 1.09692 1.09959 1.10189 Alpha virt. eigenvalues -- 1.12301 1.12686 1.12819 1.13409 1.13928 Alpha virt. eigenvalues -- 1.15507 1.15854 1.16056 1.17417 1.17742 Alpha virt. eigenvalues -- 1.18487 1.20234 1.21000 1.21239 1.21931 Alpha virt. eigenvalues -- 1.22233 1.23154 1.24166 1.25329 1.26248 Alpha virt. eigenvalues -- 1.26501 1.27278 1.28911 1.29502 1.29958 Alpha virt. eigenvalues -- 1.31061 1.32022 1.32973 1.33868 1.34407 Alpha virt. eigenvalues -- 1.35049 1.35459 1.36404 1.37411 1.39485 Alpha virt. eigenvalues -- 1.39795 1.40852 1.41103 1.41810 1.42178 Alpha virt. eigenvalues -- 1.42948 1.45233 1.45768 1.46311 1.46755 Alpha virt. eigenvalues -- 1.46790 1.47846 1.48148 1.49635 1.50487 Alpha virt. eigenvalues -- 1.51674 1.51934 1.53021 1.53266 1.54577 Alpha virt. eigenvalues -- 1.55304 1.55881 1.56899 1.57765 1.58132 Alpha virt. eigenvalues -- 1.59054 1.59698 1.60356 1.61986 1.62444 Alpha virt. eigenvalues -- 1.63385 1.63688 1.64207 1.64709 1.65379 Alpha virt. eigenvalues -- 1.66471 1.67177 1.68014 1.68829 1.69120 Alpha virt. eigenvalues -- 1.69990 1.71344 1.71405 1.72157 1.73019 Alpha virt. eigenvalues -- 1.73651 1.75150 1.76065 1.76271 1.76395 Alpha virt. eigenvalues -- 1.77118 1.78538 1.79051 1.80386 1.81147 Alpha virt. eigenvalues -- 1.81661 1.83040 1.83568 1.84276 1.84837 Alpha virt. eigenvalues -- 1.86209 1.87668 1.88705 1.89508 1.90180 Alpha virt. eigenvalues -- 1.90954 1.91657 1.92398 1.93105 1.94993 Alpha virt. eigenvalues -- 1.95673 1.96626 1.97500 1.98687 2.00725 Alpha virt. eigenvalues -- 2.00865 2.01732 2.02218 2.03425 2.04779 Alpha virt. eigenvalues -- 2.05839 2.07895 2.08875 2.09676 2.10394 Alpha virt. eigenvalues -- 2.12201 2.12453 2.12926 2.13563 2.13750 Alpha virt. eigenvalues -- 2.15325 2.16407 2.17245 2.18490 2.19871 Alpha virt. eigenvalues -- 2.19952 2.21512 2.21723 2.23493 2.25049 Alpha virt. eigenvalues -- 2.25555 2.26251 2.27633 2.28671 2.29843 Alpha virt. eigenvalues -- 2.31526 2.32876 2.33360 2.35034 2.36063 Alpha virt. eigenvalues -- 2.37613 2.37948 2.38971 2.39362 2.41229 Alpha virt. eigenvalues -- 2.42589 2.43526 2.46559 2.47362 2.48877 Alpha virt. eigenvalues -- 2.50943 2.52606 2.53703 2.55459 2.56151 Alpha virt. eigenvalues -- 2.57092 2.59504 2.60832 2.62022 2.65239 Alpha virt. eigenvalues -- 2.67645 2.68865 2.71646 2.72336 2.73287 Alpha virt. eigenvalues -- 2.74291 2.78059 2.79096 2.80158 2.82001 Alpha virt. eigenvalues -- 2.84999 2.86466 2.87318 2.90258 2.92061 Alpha virt. eigenvalues -- 2.94106 2.95137 2.97509 2.99468 3.00764 Alpha virt. eigenvalues -- 3.01720 3.05290 3.07726 3.08594 3.10920 Alpha virt. eigenvalues -- 3.11974 3.16479 3.17374 3.18193 3.20467 Alpha virt. eigenvalues -- 3.22444 3.23541 3.24964 3.26066 3.27167 Alpha virt. eigenvalues -- 3.29214 3.30709 3.31847 3.35375 3.35586 Alpha virt. eigenvalues -- 3.36421 3.37639 3.39825 3.41695 3.42957 Alpha virt. eigenvalues -- 3.44093 3.44553 3.46039 3.47124 3.48100 Alpha virt. eigenvalues -- 3.48824 3.50723 3.51970 3.53155 3.53956 Alpha virt. eigenvalues -- 3.55128 3.56972 3.59317 3.61681 3.63539 Alpha virt. eigenvalues -- 3.63966 3.64347 3.66039 3.67586 3.68613 Alpha virt. eigenvalues -- 3.69774 3.71510 3.72734 3.73543 3.73657 Alpha virt. eigenvalues -- 3.76254 3.77099 3.77457 3.78375 3.79210 Alpha virt. eigenvalues -- 3.80759 3.81006 3.84808 3.86059 3.86900 Alpha virt. eigenvalues -- 3.87714 3.88532 3.92433 3.93336 3.94186 Alpha virt. eigenvalues -- 3.94884 3.95567 3.97481 3.99058 4.00197 Alpha virt. eigenvalues -- 4.00834 4.04552 4.04749 4.06012 4.07419 Alpha virt. eigenvalues -- 4.07804 4.08494 4.11327 4.12130 4.14119 Alpha virt. eigenvalues -- 4.14795 4.15491 4.16538 4.18812 4.19646 Alpha virt. eigenvalues -- 4.21652 4.22894 4.23840 4.25335 4.26300 Alpha virt. eigenvalues -- 4.30458 4.30835 4.32787 4.34393 4.35312 Alpha virt. eigenvalues -- 4.36999 4.37923 4.40278 4.40351 4.43135 Alpha virt. eigenvalues -- 4.44505 4.45723 4.47379 4.48686 4.49167 Alpha virt. eigenvalues -- 4.50997 4.53374 4.55293 4.56976 4.58454 Alpha virt. eigenvalues -- 4.59179 4.59712 4.61442 4.62408 4.63641 Alpha virt. eigenvalues -- 4.65013 4.66655 4.67343 4.69358 4.71280 Alpha virt. eigenvalues -- 4.73131 4.74199 4.75404 4.77364 4.79285 Alpha virt. eigenvalues -- 4.83495 4.85323 4.86887 4.87686 4.90221 Alpha virt. eigenvalues -- 4.92159 4.93091 4.94735 4.96393 4.97530 Alpha virt. eigenvalues -- 4.98374 5.01198 5.02317 5.03349 5.05638 Alpha virt. eigenvalues -- 5.07782 5.08972 5.10204 5.10374 5.11672 Alpha virt. eigenvalues -- 5.12901 5.16731 5.17920 5.18580 5.20479 Alpha virt. eigenvalues -- 5.21459 5.21922 5.25521 5.26969 5.27355 Alpha virt. eigenvalues -- 5.28842 5.31093 5.32039 5.34305 5.38596 Alpha virt. eigenvalues -- 5.42314 5.43969 5.44528 5.46265 5.47598 Alpha virt. eigenvalues -- 5.52636 5.53016 5.53462 5.56248 5.59761 Alpha virt. eigenvalues -- 5.62130 5.64267 5.69093 5.71801 5.72645 Alpha virt. eigenvalues -- 5.76173 5.77538 5.80572 5.85213 5.88458 Alpha virt. eigenvalues -- 5.92024 5.93505 5.95154 5.95895 5.98199 Alpha virt. eigenvalues -- 5.99529 6.02980 6.05880 6.10445 6.11970 Alpha virt. eigenvalues -- 6.18674 6.21193 6.23325 6.24807 6.26629 Alpha virt. eigenvalues -- 6.31950 6.32415 6.35158 6.40345 6.41789 Alpha virt. eigenvalues -- 6.44531 6.46443 6.50463 6.51379 6.55179 Alpha virt. eigenvalues -- 6.56498 6.57178 6.60777 6.61694 6.64131 Alpha virt. eigenvalues -- 6.68147 6.70641 6.71932 6.72980 6.77302 Alpha virt. eigenvalues -- 6.78542 6.80170 6.83055 6.87427 6.90264 Alpha virt. eigenvalues -- 6.94619 6.96794 6.98769 7.00725 7.02495 Alpha virt. eigenvalues -- 7.05468 7.11419 7.13257 7.16271 7.19766 Alpha virt. eigenvalues -- 7.20341 7.25116 7.26885 7.28321 7.36952 Alpha virt. eigenvalues -- 7.42989 7.46213 7.57809 7.62066 7.75983 Alpha virt. eigenvalues -- 7.84025 7.89776 7.96061 8.21364 8.32967 Alpha virt. eigenvalues -- 8.38364 13.47425 15.03402 15.36108 15.78617 Alpha virt. eigenvalues -- 17.44651 17.55606 17.89461 18.06825 19.25908 Beta occ. eigenvalues -- -19.36619 -19.32203 -19.31874 -19.30713 -10.36095 Beta occ. eigenvalues -- -10.35833 -10.29731 -10.29650 -10.27786 -1.28279 Beta occ. eigenvalues -- -1.24539 -1.03558 -0.96343 -0.89155 -0.84875 Beta occ. eigenvalues -- -0.78875 -0.72044 -0.69782 -0.62373 -0.61539 Beta occ. eigenvalues -- -0.60566 -0.58480 -0.54869 -0.53376 -0.52890 Beta occ. eigenvalues -- -0.52122 -0.49918 -0.48721 -0.47211 -0.45297 Beta occ. eigenvalues -- -0.44304 -0.44082 -0.42964 -0.40244 -0.36291 Beta occ. eigenvalues -- -0.34846 Beta virt. eigenvalues -- -0.03336 0.02808 0.03500 0.03705 0.04048 Beta virt. eigenvalues -- 0.05371 0.05718 0.05882 0.06131 0.06705 Beta virt. eigenvalues -- 0.08047 0.08321 0.09139 0.10373 0.10947 Beta virt. eigenvalues -- 0.11405 0.11737 0.11912 0.12099 0.12626 Beta virt. eigenvalues -- 0.12673 0.13843 0.14359 0.14661 0.14825 Beta virt. eigenvalues -- 0.15269 0.15417 0.16237 0.16331 0.16869 Beta virt. eigenvalues -- 0.17472 0.18343 0.18720 0.19605 0.20239 Beta virt. eigenvalues -- 0.20697 0.21382 0.22019 0.22437 0.22892 Beta virt. eigenvalues -- 0.23216 0.23549 0.23982 0.24590 0.24954 Beta virt. eigenvalues -- 0.25150 0.25614 0.25983 0.26501 0.27663 Beta virt. eigenvalues -- 0.28204 0.28616 0.29211 0.30069 0.30192 Beta virt. eigenvalues -- 0.30906 0.31127 0.32141 0.32499 0.32711 Beta virt. eigenvalues -- 0.33163 0.33604 0.34146 0.34702 0.34773 Beta virt. eigenvalues -- 0.35225 0.36138 0.36821 0.37235 0.37458 Beta virt. eigenvalues -- 0.37914 0.38427 0.38745 0.38924 0.39436 Beta virt. eigenvalues -- 0.40148 0.40311 0.40979 0.41521 0.42061 Beta virt. eigenvalues -- 0.42217 0.42658 0.43314 0.43832 0.44398 Beta virt. eigenvalues -- 0.44623 0.44907 0.45412 0.46335 0.46510 Beta virt. eigenvalues -- 0.46979 0.47717 0.48195 0.48922 0.49021 Beta virt. eigenvalues -- 0.50519 0.50590 0.50962 0.51541 0.52316 Beta virt. eigenvalues -- 0.53532 0.53775 0.54019 0.54770 0.55232 Beta virt. eigenvalues -- 0.55813 0.56267 0.56728 0.57289 0.58169 Beta virt. eigenvalues -- 0.58445 0.59083 0.59905 0.60567 0.60819 Beta virt. eigenvalues -- 0.61821 0.62116 0.62506 0.63123 0.64602 Beta virt. eigenvalues -- 0.65080 0.65589 0.66101 0.66892 0.67851 Beta virt. eigenvalues -- 0.69605 0.71105 0.71191 0.71821 0.72917 Beta virt. eigenvalues -- 0.73687 0.74218 0.75187 0.75628 0.75996 Beta virt. eigenvalues -- 0.76418 0.77550 0.77912 0.78568 0.78821 Beta virt. eigenvalues -- 0.79489 0.80295 0.80859 0.82203 0.82378 Beta virt. eigenvalues -- 0.83086 0.83653 0.84223 0.85316 0.85476 Beta virt. eigenvalues -- 0.85984 0.86562 0.87091 0.87896 0.88083 Beta virt. eigenvalues -- 0.88643 0.89335 0.90183 0.90396 0.91380 Beta virt. eigenvalues -- 0.91850 0.92355 0.92813 0.93741 0.94606 Beta virt. eigenvalues -- 0.95186 0.95733 0.96108 0.96345 0.97481 Beta virt. eigenvalues -- 0.97986 0.98707 0.99230 1.00753 1.01038 Beta virt. eigenvalues -- 1.01573 1.02054 1.02794 1.03611 1.04440 Beta virt. eigenvalues -- 1.05059 1.05526 1.05966 1.06328 1.07121 Beta virt. eigenvalues -- 1.07890 1.08702 1.09011 1.09802 1.10020 Beta virt. eigenvalues -- 1.10314 1.12326 1.12722 1.12857 1.13435 Beta virt. eigenvalues -- 1.14030 1.15528 1.15977 1.16106 1.17462 Beta virt. eigenvalues -- 1.17780 1.18584 1.20260 1.21024 1.21284 Beta virt. eigenvalues -- 1.22074 1.22263 1.23263 1.24203 1.25357 Beta virt. eigenvalues -- 1.26278 1.26570 1.27327 1.29046 1.29608 Beta virt. eigenvalues -- 1.30042 1.31087 1.32049 1.33012 1.33912 Beta virt. eigenvalues -- 1.34470 1.35103 1.35492 1.36517 1.37437 Beta virt. eigenvalues -- 1.39532 1.39837 1.40965 1.41195 1.41861 Beta virt. eigenvalues -- 1.42511 1.43100 1.45329 1.45810 1.46344 Beta virt. eigenvalues -- 1.46837 1.46980 1.47983 1.48364 1.49735 Beta virt. eigenvalues -- 1.50526 1.51939 1.52022 1.53080 1.53342 Beta virt. eigenvalues -- 1.54604 1.55352 1.55954 1.56967 1.57821 Beta virt. eigenvalues -- 1.58154 1.59094 1.59811 1.60417 1.62030 Beta virt. eigenvalues -- 1.62538 1.63414 1.63750 1.64244 1.64760 Beta virt. eigenvalues -- 1.65418 1.66517 1.67232 1.68077 1.68954 Beta virt. eigenvalues -- 1.69207 1.70029 1.71440 1.71480 1.72230 Beta virt. eigenvalues -- 1.73107 1.73719 1.75207 1.76133 1.76314 Beta virt. eigenvalues -- 1.76495 1.77190 1.78632 1.79128 1.80455 Beta virt. eigenvalues -- 1.81229 1.81747 1.83120 1.83665 1.84374 Beta virt. eigenvalues -- 1.84977 1.86257 1.87732 1.88788 1.89561 Beta virt. eigenvalues -- 1.90251 1.91039 1.91754 1.92475 1.93214 Beta virt. eigenvalues -- 1.95057 1.95717 1.96693 1.97646 1.98806 Beta virt. eigenvalues -- 2.00928 2.01037 2.01890 2.02673 2.03890 Beta virt. eigenvalues -- 2.04968 2.06325 2.08002 2.09159 2.09947 Beta virt. eigenvalues -- 2.10573 2.12428 2.12787 2.13141 2.13807 Beta virt. eigenvalues -- 2.14404 2.15548 2.16753 2.17958 2.18914 Beta virt. eigenvalues -- 2.20088 2.20192 2.21744 2.22003 2.23840 Beta virt. eigenvalues -- 2.25470 2.25935 2.26496 2.27845 2.28919 Beta virt. eigenvalues -- 2.29986 2.31765 2.33163 2.33695 2.35270 Beta virt. eigenvalues -- 2.36429 2.37921 2.38259 2.39173 2.39512 Beta virt. eigenvalues -- 2.41510 2.42943 2.43864 2.46774 2.47483 Beta virt. eigenvalues -- 2.49165 2.51278 2.52745 2.53916 2.55569 Beta virt. eigenvalues -- 2.56388 2.57361 2.59925 2.61186 2.62253 Beta virt. eigenvalues -- 2.65438 2.67855 2.69177 2.71837 2.72447 Beta virt. eigenvalues -- 2.73478 2.74626 2.78265 2.79285 2.80472 Beta virt. eigenvalues -- 2.82275 2.85200 2.86679 2.87465 2.90369 Beta virt. eigenvalues -- 2.92508 2.94473 2.95255 2.97656 2.99783 Beta virt. eigenvalues -- 3.00935 3.02055 3.05548 3.07926 3.08818 Beta virt. eigenvalues -- 3.11082 3.12103 3.16532 3.17515 3.18282 Beta virt. eigenvalues -- 3.20520 3.22536 3.23922 3.25148 3.26381 Beta virt. eigenvalues -- 3.27325 3.30021 3.30806 3.32132 3.35582 Beta virt. eigenvalues -- 3.35700 3.36813 3.37772 3.39969 3.41740 Beta virt. eigenvalues -- 3.43336 3.44168 3.44661 3.46097 3.47212 Beta virt. eigenvalues -- 3.48177 3.48895 3.50790 3.52031 3.53211 Beta virt. eigenvalues -- 3.54093 3.55154 3.57202 3.59388 3.61728 Beta virt. eigenvalues -- 3.63603 3.64030 3.64400 3.66089 3.67622 Beta virt. eigenvalues -- 3.68647 3.69818 3.71552 3.72817 3.73600 Beta virt. eigenvalues -- 3.73691 3.76303 3.77109 3.77497 3.78416 Beta virt. eigenvalues -- 3.79245 3.80808 3.81026 3.84840 3.86137 Beta virt. eigenvalues -- 3.86954 3.87769 3.88594 3.92458 3.93400 Beta virt. eigenvalues -- 3.94260 3.94928 3.95623 3.97564 3.99167 Beta virt. eigenvalues -- 4.00311 4.00873 4.04574 4.04852 4.06079 Beta virt. eigenvalues -- 4.07452 4.07835 4.08557 4.11427 4.12247 Beta virt. eigenvalues -- 4.14190 4.15000 4.15555 4.16585 4.18909 Beta virt. eigenvalues -- 4.19700 4.21839 4.23258 4.23976 4.25455 Beta virt. eigenvalues -- 4.26388 4.30692 4.30901 4.32859 4.34764 Beta virt. eigenvalues -- 4.35346 4.37300 4.37987 4.40368 4.41057 Beta virt. eigenvalues -- 4.43700 4.44694 4.46287 4.47562 4.48891 Beta virt. eigenvalues -- 4.50445 4.51074 4.53782 4.56256 4.57122 Beta virt. eigenvalues -- 4.58618 4.59572 4.59890 4.61646 4.62481 Beta virt. eigenvalues -- 4.63775 4.65036 4.66716 4.67497 4.69472 Beta virt. eigenvalues -- 4.71358 4.73248 4.74537 4.75569 4.77740 Beta virt. eigenvalues -- 4.79410 4.83606 4.85767 4.86976 4.87770 Beta virt. eigenvalues -- 4.90662 4.92302 4.93201 4.94782 4.96471 Beta virt. eigenvalues -- 4.97674 4.98435 5.01258 5.02365 5.03802 Beta virt. eigenvalues -- 5.05710 5.07810 5.09058 5.10233 5.10467 Beta virt. eigenvalues -- 5.11776 5.12956 5.16752 5.18027 5.18633 Beta virt. eigenvalues -- 5.20499 5.21536 5.21997 5.25577 5.27053 Beta virt. eigenvalues -- 5.27417 5.28880 5.31190 5.32066 5.34326 Beta virt. eigenvalues -- 5.38670 5.42363 5.44005 5.44547 5.46298 Beta virt. eigenvalues -- 5.47625 5.52664 5.53058 5.53490 5.56296 Beta virt. eigenvalues -- 5.59835 5.62258 5.64362 5.69269 5.72006 Beta virt. eigenvalues -- 5.72694 5.76528 5.77587 5.80868 5.85911 Beta virt. eigenvalues -- 5.88732 5.92211 5.94895 5.95369 5.96272 Beta virt. eigenvalues -- 5.99063 5.99552 6.03200 6.06111 6.11014 Beta virt. eigenvalues -- 6.12156 6.20052 6.22990 6.25734 6.26886 Beta virt. eigenvalues -- 6.28087 6.32494 6.33596 6.35617 6.40675 Beta virt. eigenvalues -- 6.43500 6.44722 6.47332 6.51361 6.52622 Beta virt. eigenvalues -- 6.55572 6.56659 6.57720 6.61112 6.63342 Beta virt. eigenvalues -- 6.65797 6.68521 6.71274 6.73076 6.74146 Beta virt. eigenvalues -- 6.77745 6.81947 6.84377 6.85304 6.87631 Beta virt. eigenvalues -- 6.91163 6.95720 6.98952 6.99525 7.01156 Beta virt. eigenvalues -- 7.03996 7.07003 7.12231 7.13667 7.18487 Beta virt. eigenvalues -- 7.20182 7.22506 7.26045 7.27948 7.30203 Beta virt. eigenvalues -- 7.37505 7.44179 7.48421 7.58682 7.62128 Beta virt. eigenvalues -- 7.76142 7.84459 7.90291 7.97282 8.21404 Beta virt. eigenvalues -- 8.33958 8.38374 13.50288 15.04638 15.36123 Beta virt. eigenvalues -- 15.78783 17.44654 17.55614 17.89473 18.06845 Beta virt. eigenvalues -- 19.25906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.423988 0.262831 0.008459 -0.085826 0.110721 0.054074 2 C 0.262831 6.333171 0.321831 0.637337 -0.442425 -0.239583 3 H 0.008459 0.321831 0.424040 -0.061396 0.032513 0.021042 4 H -0.085826 0.637337 -0.061396 0.623588 -0.234816 -0.134121 5 C 0.110721 -0.442425 0.032513 -0.234816 6.369847 0.514216 6 H 0.054074 -0.239583 0.021042 -0.134121 0.514216 0.823184 7 C -0.011574 0.149343 -0.019157 0.031653 -0.269964 -0.242426 8 H 0.010506 -0.069807 -0.043687 0.001971 -0.161493 -0.000242 9 C 0.002370 0.010605 0.005981 0.009140 0.021996 -0.066211 10 H -0.025603 0.005572 0.006352 0.002696 -0.050899 0.001565 11 H -0.004532 0.015489 -0.007114 0.010510 -0.066838 -0.058748 12 C -0.002033 0.003543 0.001347 -0.000136 -0.014990 0.005385 13 H -0.000460 -0.000565 0.000005 0.000077 0.003154 -0.000172 14 H -0.000324 0.001863 0.000800 0.000004 0.004537 0.000086 15 H 0.000076 0.000029 0.000064 -0.000102 0.001028 0.000344 16 O -0.014111 0.084690 0.011231 0.046253 -0.075257 -0.074901 17 O -0.002098 0.030245 0.006604 -0.013585 -0.105554 0.094249 18 O 0.002840 -0.002229 0.006557 -0.005457 0.047803 0.041164 19 O -0.001708 -0.000456 -0.000870 0.001129 0.026806 -0.004433 20 H 0.000235 -0.002670 -0.000454 -0.000120 -0.017198 -0.000008 7 8 9 10 11 12 1 H -0.011574 0.010506 0.002370 -0.025603 -0.004532 -0.002033 2 C 0.149343 -0.069807 0.010605 0.005572 0.015489 0.003543 3 H -0.019157 -0.043687 0.005981 0.006352 -0.007114 0.001347 4 H 0.031653 0.001971 0.009140 0.002696 0.010510 -0.000136 5 C -0.269964 -0.161493 0.021996 -0.050899 -0.066838 -0.014990 6 H -0.242426 -0.000242 -0.066211 0.001565 -0.058748 0.005385 7 C 6.237076 0.025141 -0.221055 -0.009799 -0.066654 0.032618 8 H 0.025141 0.956723 -0.084601 0.000800 0.023046 -0.043242 9 C -0.221055 -0.084601 6.081989 0.263528 0.486024 -0.040126 10 H -0.009799 0.000800 0.263528 0.630062 -0.084335 -0.104186 11 H -0.066654 0.023046 0.486024 -0.084335 0.564463 -0.038959 12 C 0.032618 -0.043242 -0.040126 -0.104186 -0.038959 6.107434 13 H -0.016230 -0.009857 0.000541 0.009451 -0.009983 0.352194 14 H -0.001776 -0.025801 0.023117 -0.007383 -0.006126 0.402968 15 H -0.003574 0.004124 -0.036651 -0.015513 0.006638 0.447234 16 O -0.054391 0.023486 0.014034 0.000625 0.003709 -0.000139 17 O -0.060324 -0.008131 -0.003124 0.000356 -0.002091 -0.000554 18 O -0.301269 -0.001389 0.019963 -0.007030 -0.005335 0.000605 19 O -0.168292 -0.010205 -0.040853 0.021892 0.009888 0.018629 20 H 0.023317 0.005645 0.018866 -0.001778 0.002346 -0.004899 13 14 15 16 17 18 1 H -0.000460 -0.000324 0.000076 -0.014111 -0.002098 0.002840 2 C -0.000565 0.001863 0.000029 0.084690 0.030245 -0.002229 3 H 0.000005 0.000800 0.000064 0.011231 0.006604 0.006557 4 H 0.000077 0.000004 -0.000102 0.046253 -0.013585 -0.005457 5 C 0.003154 0.004537 0.001028 -0.075257 -0.105554 0.047803 6 H -0.000172 0.000086 0.000344 -0.074901 0.094249 0.041164 7 C -0.016230 -0.001776 -0.003574 -0.054391 -0.060324 -0.301269 8 H -0.009857 -0.025801 0.004124 0.023486 -0.008131 -0.001389 9 C 0.000541 0.023117 -0.036651 0.014034 -0.003124 0.019963 10 H 0.009451 -0.007383 -0.015513 0.000625 0.000356 -0.007030 11 H -0.009983 -0.006126 0.006638 0.003709 -0.002091 -0.005335 12 C 0.352194 0.402968 0.447234 -0.000139 -0.000554 0.000605 13 H 0.334499 0.013530 -0.004894 -0.000376 -0.000169 0.008257 14 H 0.013530 0.360073 -0.004237 0.000339 0.000005 -0.000845 15 H -0.004894 -0.004237 0.363879 -0.000073 -0.000008 0.002077 16 O -0.000376 0.000339 -0.000073 8.578332 -0.305233 -0.016421 17 O -0.000169 0.000005 -0.000008 -0.305233 8.782040 0.001094 18 O 0.008257 -0.000845 0.002077 -0.016421 0.001094 8.917227 19 O 0.005420 -0.000904 -0.000413 0.014602 -0.000857 -0.185291 20 H 0.000140 -0.000194 -0.000409 0.000605 0.001887 0.012191 19 20 1 H -0.001708 0.000235 2 C -0.000456 -0.002670 3 H -0.000870 -0.000454 4 H 0.001129 -0.000120 5 C 0.026806 -0.017198 6 H -0.004433 -0.000008 7 C -0.168292 0.023317 8 H -0.010205 0.005645 9 C -0.040853 0.018866 10 H 0.021892 -0.001778 11 H 0.009888 0.002346 12 C 0.018629 -0.004899 13 H 0.005420 0.000140 14 H -0.000904 -0.000194 15 H -0.000413 -0.000409 16 O 0.014602 0.000605 17 O -0.000857 0.001887 18 O -0.185291 0.012191 19 O 8.481931 0.142350 20 H 0.142350 0.682721 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003954 0.013207 -0.000495 0.007216 -0.014739 -0.005061 2 C 0.013207 -0.017742 -0.003795 -0.016532 0.039881 0.021942 3 H -0.000495 -0.003795 0.002534 -0.000661 -0.002813 0.001291 4 H 0.007216 -0.016532 -0.000661 -0.018741 0.028882 0.010975 5 C -0.014739 0.039881 -0.002813 0.028882 -0.051543 -0.006786 6 H -0.005061 0.021942 0.001291 0.010975 -0.006786 -0.017802 7 C 0.001879 -0.008176 0.002404 -0.005370 -0.017434 -0.000940 8 H -0.000632 0.007071 0.002639 0.000406 -0.000106 -0.000646 9 C -0.000100 -0.000369 -0.000731 0.000556 0.002354 0.001990 10 H 0.000296 -0.003297 -0.000314 -0.000490 0.002075 0.000535 11 H 0.000829 -0.002683 0.000065 -0.000700 0.003780 0.003028 12 C 0.000243 -0.000767 -0.000131 -0.000091 -0.002805 -0.000075 13 H 0.000050 -0.000325 -0.000062 -0.000020 -0.000438 0.000035 14 H 0.000098 -0.000262 -0.000040 -0.000055 -0.001001 -0.000005 15 H -0.000066 0.000215 0.000002 0.000029 0.000498 0.000008 16 O 0.001385 -0.028171 0.005315 -0.014769 0.003322 -0.008817 17 O 0.000555 0.002685 -0.003396 0.004186 0.004702 0.002667 18 O 0.000104 -0.000716 -0.000177 -0.000162 -0.001136 0.001107 19 O -0.000002 0.000420 -0.000013 0.000093 -0.000558 -0.001855 20 H 0.000035 0.000076 -0.000010 -0.000018 0.000207 0.000499 7 8 9 10 11 12 1 H 0.001879 -0.000632 -0.000100 0.000296 0.000829 0.000243 2 C -0.008176 0.007071 -0.000369 -0.003297 -0.002683 -0.000767 3 H 0.002404 0.002639 -0.000731 -0.000314 0.000065 -0.000131 4 H -0.005370 0.000406 0.000556 -0.000490 -0.000700 -0.000091 5 C -0.017434 -0.000106 0.002354 0.002075 0.003780 -0.002805 6 H -0.000940 -0.000646 0.001990 0.000535 0.003028 -0.000075 7 C 0.045026 -0.034271 -0.002396 0.001809 -0.000437 0.005683 8 H -0.034271 0.023071 0.005986 0.000476 0.001372 -0.005448 9 C -0.002396 0.005986 -0.001080 -0.002036 -0.001540 -0.002208 10 H 0.001809 0.000476 -0.002036 0.001216 -0.000397 0.000222 11 H -0.000437 0.001372 -0.001540 -0.000397 -0.003949 0.000078 12 C 0.005683 -0.005448 -0.002208 0.000222 0.000078 0.003662 13 H 0.001435 -0.000401 -0.001270 0.000151 -0.000318 0.000873 14 H 0.001697 -0.002375 -0.002027 0.000123 0.000130 0.002053 15 H -0.000310 0.000912 0.001688 -0.000285 -0.000034 -0.002382 16 O 0.029173 0.000951 0.000231 -0.000044 0.000025 0.000901 17 O -0.004699 -0.000542 0.000085 -0.000012 0.000255 -0.000176 18 O -0.002792 0.001841 0.000244 -0.000102 0.000581 0.000532 19 O 0.001614 -0.000432 0.000216 0.000029 0.000012 0.000093 20 H -0.000717 0.000280 -0.000184 -0.000037 -0.000077 -0.000075 13 14 15 16 17 18 1 H 0.000050 0.000098 -0.000066 0.001385 0.000555 0.000104 2 C -0.000325 -0.000262 0.000215 -0.028171 0.002685 -0.000716 3 H -0.000062 -0.000040 0.000002 0.005315 -0.003396 -0.000177 4 H -0.000020 -0.000055 0.000029 -0.014769 0.004186 -0.000162 5 C -0.000438 -0.001001 0.000498 0.003322 0.004702 -0.001136 6 H 0.000035 -0.000005 0.000008 -0.008817 0.002667 0.001107 7 C 0.001435 0.001697 -0.000310 0.029173 -0.004699 -0.002792 8 H -0.000401 -0.002375 0.000912 0.000951 -0.000542 0.001841 9 C -0.001270 -0.002027 0.001688 0.000231 0.000085 0.000244 10 H 0.000151 0.000123 -0.000285 -0.000044 -0.000012 -0.000102 11 H -0.000318 0.000130 -0.000034 0.000025 0.000255 0.000581 12 C 0.000873 0.002053 -0.002382 0.000901 -0.000176 0.000532 13 H -0.000025 0.000829 -0.000842 0.000214 -0.000036 0.000358 14 H 0.000829 0.002850 -0.002171 0.000090 -0.000002 0.000183 15 H -0.000842 -0.002171 0.002922 -0.000025 -0.000007 -0.000264 16 O 0.000214 0.000090 -0.000025 0.470447 -0.164198 -0.001145 17 O -0.000036 -0.000002 -0.000007 -0.164198 0.861067 0.000514 18 O 0.000358 0.000183 -0.000264 -0.001145 0.000514 0.001693 19 O -0.000012 0.000023 -0.000008 0.000175 -0.000726 0.000374 20 H -0.000028 0.000004 -0.000012 -0.000237 0.000071 0.000023 19 20 1 H -0.000002 0.000035 2 C 0.000420 0.000076 3 H -0.000013 -0.000010 4 H 0.000093 -0.000018 5 C -0.000558 0.000207 6 H -0.001855 0.000499 7 C 0.001614 -0.000717 8 H -0.000432 0.000280 9 C 0.000216 -0.000184 10 H 0.000029 -0.000037 11 H 0.000012 -0.000077 12 C 0.000093 -0.000075 13 H -0.000012 -0.000028 14 H 0.000023 0.000004 15 H -0.000008 -0.000012 16 O 0.000175 -0.000237 17 O -0.000726 0.000071 18 O 0.000374 0.000023 19 O 0.000935 -0.000515 20 H -0.000515 0.000643 Mulliken charges and spin densities: 1 2 1 H 0.272170 0.000849 2 C -1.098812 0.002661 3 H 0.285852 0.001612 4 H 0.171201 -0.005266 5 C 0.306813 -0.013657 6 H 0.265537 0.002092 7 C 0.947336 0.013178 8 H 0.407012 0.000155 9 C -0.465531 -0.000589 10 H 0.363628 -0.000082 11 H 0.228600 0.000017 12 C -1.122692 0.000182 13 H 0.315440 0.000168 14 H 0.240267 0.000143 15 H 0.240382 -0.000131 16 O -0.237003 0.294825 17 O -0.414750 0.702994 18 O -0.534511 0.001060 19 O -0.308366 -0.000137 20 H 0.137427 -0.000072 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.369588 -0.000144 5 C 0.572350 -0.011566 7 C 1.354348 0.013333 9 C 0.126697 -0.000655 12 C -0.326603 0.000362 16 O -0.237003 0.294825 17 O -0.414750 0.702994 18 O -0.534511 0.001060 19 O -0.170939 -0.000209 Electronic spatial extent (au): = 1404.8984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2760 Y= 2.0526 Z= 0.9213 Tot= 2.5865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3013 YY= -50.7341 ZZ= -54.4700 XY= -0.6041 XZ= 1.7923 YZ= -2.1462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1328 YY= 5.4344 ZZ= 1.6985 XY= -0.6041 XZ= 1.7923 YZ= -2.1462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.7542 YYY= -24.5197 ZZZ= -1.5045 XYY= 10.9232 XXY= 7.5742 XXZ= 2.3043 XZZ= 3.5380 YZZ= -2.8540 YYZ= 5.4589 XYZ= -2.1636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1203.1376 YYYY= -439.8462 ZZZZ= -146.9871 XXXY= 20.8364 XXXZ= -3.2628 YYYX= -9.6649 YYYZ= -16.9799 ZZZX= -2.6089 ZZZY= -6.5579 XXYY= -273.3763 XXZZ= -217.9670 YYZZ= -102.4971 XXYZ= 1.0024 YYXZ= 1.5271 ZZXY= -2.2021 N-N= 5.059615888330D+02 E-N=-2.178744642633D+03 KE= 4.950157035923D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00016 0.71100 0.25370 0.23716 2 C(13) 0.00607 6.81945 2.43335 2.27472 3 H(1) -0.00016 -0.72458 -0.25855 -0.24169 4 H(1) -0.00041 -1.82994 -0.65297 -0.61040 5 C(13) -0.01031 -11.58681 -4.13446 -3.86494 6 H(1) 0.00246 11.01005 3.92866 3.67256 7 C(13) 0.00116 1.30012 0.46391 0.43367 8 H(1) -0.00014 -0.61892 -0.22085 -0.20645 9 C(13) -0.00063 -0.71145 -0.25386 -0.23731 10 H(1) 0.00001 0.06581 0.02348 0.02195 11 H(1) 0.00005 0.23318 0.08320 0.07778 12 C(13) 0.00001 0.00750 0.00268 0.00250 13 H(1) 0.00001 0.04098 0.01462 0.01367 14 H(1) 0.00000 -0.00188 -0.00067 -0.00063 15 H(1) 0.00000 -0.01738 -0.00620 -0.00580 16 O(17) 0.04121 -24.98159 -8.91405 -8.33296 17 O(17) 0.03942 -23.89518 -8.52640 -7.97058 18 O(17) 0.00111 -0.67369 -0.24039 -0.22472 19 O(17) 0.00005 -0.03235 -0.01154 -0.01079 20 H(1) 0.00001 0.03107 0.01109 0.01036 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000263 0.001850 -0.001587 2 Atom -0.007641 0.020048 -0.012407 3 Atom -0.003156 0.006995 -0.003839 4 Atom -0.005318 0.011168 -0.005851 5 Atom 0.007694 -0.001801 -0.005894 6 Atom 0.005687 -0.009403 0.003716 7 Atom 0.010292 -0.005353 -0.004938 8 Atom 0.006384 -0.003325 -0.003059 9 Atom 0.002425 -0.001013 -0.001412 10 Atom 0.001829 -0.000408 -0.001421 11 Atom 0.002131 -0.001209 -0.000922 12 Atom 0.001537 -0.000699 -0.000838 13 Atom 0.001594 -0.000798 -0.000796 14 Atom 0.001379 -0.000658 -0.000721 15 Atom 0.000973 -0.000442 -0.000531 16 Atom -0.471487 1.116715 -0.645228 17 Atom -0.884973 2.051506 -1.166533 18 Atom 0.014401 -0.006669 -0.007732 19 Atom 0.004006 -0.000969 -0.003037 20 Atom 0.002444 0.000024 -0.002468 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003346 -0.002513 0.003157 2 Atom 0.005034 0.002089 0.011719 3 Atom -0.004532 0.000532 -0.002165 4 Atom -0.003554 -0.000038 0.007271 5 Atom -0.010397 -0.007289 0.007635 6 Atom -0.004507 -0.013248 0.004669 7 Atom -0.004231 0.001740 -0.000349 8 Atom -0.003207 0.004163 -0.001444 9 Atom -0.001055 -0.000154 -0.000110 10 Atom -0.001888 -0.000425 0.000280 11 Atom -0.000973 -0.001521 0.000423 12 Atom -0.000517 -0.000089 -0.000014 13 Atom 0.000021 -0.000073 -0.000007 14 Atom -0.000475 0.000411 -0.000094 15 Atom -0.000378 -0.000127 0.000024 16 Atom 0.822610 -0.300882 -0.596333 17 Atom 1.499356 -0.463287 -1.056349 18 Atom -0.000329 -0.000773 0.000072 19 Atom 0.004298 -0.002655 -0.001437 20 Atom 0.004369 -0.002279 -0.002064 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.951 -0.696 -0.651 0.3850 -0.2717 0.8820 1 H(1) Bbb -0.0027 -1.438 -0.513 -0.480 0.7531 0.6449 -0.1301 Bcc 0.0064 3.389 1.209 1.130 -0.5334 0.7143 0.4530 Baa -0.0162 -2.177 -0.777 -0.726 -0.0559 -0.2999 0.9523 2 C(13) Bbb -0.0085 -1.144 -0.408 -0.382 0.9846 -0.1746 0.0028 Bcc 0.0247 3.321 1.185 1.108 0.1654 0.9378 0.3051 Baa -0.0050 -2.657 -0.948 -0.886 0.8617 0.3857 0.3297 3 H(1) Bbb -0.0041 -2.199 -0.785 -0.734 -0.3690 0.0305 0.9289 Bcc 0.0091 4.857 1.733 1.620 -0.3482 0.9221 -0.1686 Baa -0.0090 -4.793 -1.710 -1.599 -0.3517 -0.3720 0.8591 4 H(1) Bbb -0.0054 -2.901 -1.035 -0.968 0.9210 0.0269 0.3887 Bcc 0.0144 7.694 2.746 2.567 -0.1677 0.9279 0.3331 Baa -0.0118 -1.581 -0.564 -0.527 -0.0585 -0.6442 0.7627 5 C(13) Bbb -0.0069 -0.928 -0.331 -0.309 0.6523 0.5536 0.5176 Bcc 0.0187 2.509 0.895 0.837 0.7557 -0.5278 -0.3878 Baa -0.0109 -5.821 -2.077 -1.942 0.0585 0.9651 -0.2551 6 H(1) Bbb -0.0085 -4.552 -1.624 -1.518 0.6986 0.1430 0.7011 Bcc 0.0194 10.373 3.701 3.460 0.7131 -0.2192 -0.6659 Baa -0.0064 -0.863 -0.308 -0.288 0.2513 0.9656 -0.0673 7 C(13) Bbb -0.0051 -0.687 -0.245 -0.229 -0.0868 0.0917 0.9920 Bcc 0.0116 1.550 0.553 0.517 0.9640 -0.2434 0.1069 Baa -0.0047 -2.528 -0.902 -0.843 -0.2018 0.4374 0.8763 8 H(1) Bbb -0.0042 -2.252 -0.804 -0.751 0.3913 0.8562 -0.3373 Bcc 0.0090 4.781 1.706 1.595 0.8979 -0.2748 0.3440 Baa -0.0015 -0.204 -0.073 -0.068 0.1788 0.5488 0.8166 9 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 0.2053 0.7909 -0.5765 Bcc 0.0027 0.366 0.131 0.122 0.9622 -0.2707 -0.0287 Baa -0.0015 -0.808 -0.288 -0.270 -0.2912 -0.6697 0.6832 10 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 0.4135 0.5559 0.7211 Bcc 0.0030 1.581 0.564 0.527 0.8627 -0.4925 -0.1151 Baa -0.0016 -0.829 -0.296 -0.277 0.3206 -0.2242 0.9203 11 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 0.3069 0.9438 0.1230 Bcc 0.0030 1.614 0.576 0.538 0.8961 -0.2430 -0.3713 Baa -0.0009 -0.116 -0.041 -0.039 0.1459 0.5349 0.8322 12 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 0.1603 0.8173 -0.5535 Bcc 0.0017 0.222 0.079 0.074 0.9762 -0.2142 -0.0335 Baa -0.0008 -0.429 -0.153 -0.143 0.0145 0.7268 0.6867 13 H(1) Bbb -0.0008 -0.422 -0.151 -0.141 0.0283 -0.6868 0.7263 Bcc 0.0016 0.852 0.304 0.284 0.9995 0.0089 -0.0305 Baa -0.0008 -0.426 -0.152 -0.142 -0.1584 0.1207 0.9800 14 H(1) Bbb -0.0008 -0.407 -0.145 -0.136 0.2307 0.9695 -0.0821 Bcc 0.0016 0.834 0.297 0.278 0.9600 -0.2131 0.1815 Baa -0.0005 -0.292 -0.104 -0.097 0.2085 0.5724 0.7930 15 H(1) Bbb -0.0005 -0.283 -0.101 -0.094 0.1461 0.7835 -0.6040 Bcc 0.0011 0.575 0.205 0.192 0.9670 -0.2418 -0.0798 Baa -0.8725 63.130 22.527 21.058 0.6651 -0.0517 0.7449 16 O(17) Bbb -0.7864 56.902 20.304 18.980 0.6429 -0.4679 -0.6065 Bcc 1.6588 -120.033 -42.831 -40.039 0.3799 0.8823 -0.2780 Baa -1.5231 110.209 39.325 36.762 0.8810 -0.2510 0.4011 17 O(17) Bbb -1.4779 106.940 38.159 35.671 -0.2893 0.3852 0.8763 Bcc 3.0010 -217.149 -77.484 -72.433 0.3744 0.8881 -0.2667 Baa -0.0078 0.562 0.200 0.187 0.0340 -0.0559 0.9979 18 O(17) Bbb -0.0067 0.483 0.172 0.161 0.0176 0.9983 0.0554 Bcc 0.0144 -1.044 -0.373 -0.348 0.9993 -0.0157 -0.0349 Baa -0.0039 0.284 0.101 0.095 0.3192 -0.0035 0.9477 19 O(17) Bbb -0.0034 0.249 0.089 0.083 -0.4519 0.8784 0.1555 Bcc 0.0074 -0.533 -0.190 -0.178 0.8330 0.4779 -0.2788 Baa -0.0037 -1.952 -0.696 -0.651 -0.1453 0.6095 0.7793 20 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 0.6447 -0.5392 0.5419 Bcc 0.0068 3.619 1.291 1.207 0.7505 0.5812 -0.3146 --------------------------------------------------------------------------------- 1\1\GINC-NODE229\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.6547636 085,2.3526082784,1.0914056485\C,1.2683231815,1.8498273976,0.346261914\ H,1.1507557499,2.3618393001,-0.6094322595\H,2.3082068187,1.9207302757, 0.6593158842\C,0.8768397295,0.3915680003,0.2361949141\H,0.925462846,-0 .0979454873,1.2079106475\C,-0.4801860048,0.1419961994,-0.4082869914\H, -0.4362464763,0.4605964923,-1.4545918216\C,-1.6164108153,0.8733522973, 0.2996999819\H,-1.4312582555,1.9452447655,0.2189032733\H,-1.5939935465 ,0.6254808822,1.3624668949\C,-2.9818198718,0.544135132,-0.2873267303\H ,-3.2113305818,-0.5134648204,-0.174742229\H,-3.0190726192,0.7831241927 ,-1.3513697768\H,-3.7601824597,1.1185086383,0.2134632624\O,1.843857401 8,-0.2931752913,-0.6140402846\O,2.9436335551,-0.5644356896,0.023232551 9\O,-0.7343112945,-1.2480502869,-0.5544772217\O,-0.8591119117,-1.83004 88566,0.7440131108\H,-0.1166570538,-2.4423514197,0.7387582312\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.862666\S2=0.754656\S2-1=0.\S2A=0.7 50014\RMSD=4.524e-09\RMSF=2.850e-05\Dipole=-0.503439,0.80327,0.3699133 \Quadrupole=-5.3222353,4.0842881,1.2379472,-0.4432998,1.2792767,-1.562 3933\PG=C01 [X(C5H11O4)]\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 2 days 1 hours 30 minutes 16.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:48:19 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-p41.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.6547636085,2.3526082784,1.0914056485 C,0,1.2683231815,1.8498273976,0.346261914 H,0,1.1507557499,2.3618393001,-0.6094322595 H,0,2.3082068187,1.9207302757,0.6593158842 C,0,0.8768397295,0.3915680003,0.2361949141 H,0,0.925462846,-0.0979454873,1.2079106475 C,0,-0.4801860048,0.1419961994,-0.4082869914 H,0,-0.4362464763,0.4605964923,-1.4545918216 C,0,-1.6164108153,0.8733522973,0.2996999819 H,0,-1.4312582555,1.9452447655,0.2189032733 H,0,-1.5939935465,0.6254808822,1.3624668949 C,0,-2.9818198718,0.544135132,-0.2873267303 H,0,-3.2113305818,-0.5134648204,-0.174742229 H,0,-3.0190726192,0.7831241927,-1.3513697768 H,0,-3.7601824597,1.1185086383,0.2134632624 O,0,1.8438574018,-0.2931752913,-0.6140402846 O,0,2.9436335551,-0.5644356896,0.0232325519 O,0,-0.7343112945,-1.2480502869,-0.5544772217 O,0,-0.8591119117,-1.8300488566,0.7440131108 H,0,-0.1166570538,-2.4423514197,0.7387582312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5139 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4584 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5255 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4206 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5223 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0881 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2997 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4284 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9624 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8034 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1578 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4253 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9354 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1399 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3148 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.8867 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.775 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 108.8556 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.1024 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2312 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.4971 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7265 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.8755 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.3033 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.5103 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 101.1637 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 112.5584 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.0785 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.1298 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.6697 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9655 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6464 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1681 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0701 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0564 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.4631 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8535 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.3147 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9642 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.9141 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.7087 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 100.7697 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -54.9781 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 70.5629 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.4949 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.8259 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -50.2849 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 67.6574 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.8966 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -170.5624 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -52.6201 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 65.559 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -56.1614 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 176.1454 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -168.4927 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 69.7869 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -57.9063 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -54.2655 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -175.9859 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 56.3209 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 78.5662 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -40.8926 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -157.7769 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 62.7094 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -53.2745 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -175.9829 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -58.5676 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -174.5515 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 62.7402 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -170.2593 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 73.7568 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) -48.9515 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 66.1641 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -178.4826 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -61.7004 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 62.3616 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -57.6639 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -177.4268 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.2272 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.7473 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.0156 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.763 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -179.7884 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 60.4487 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -117.189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.654764 2.352608 1.091406 2 6 0 1.268323 1.849827 0.346262 3 1 0 1.150756 2.361839 -0.609432 4 1 0 2.308207 1.920730 0.659316 5 6 0 0.876840 0.391568 0.236195 6 1 0 0.925463 -0.097945 1.207911 7 6 0 -0.480186 0.141996 -0.408287 8 1 0 -0.436246 0.460596 -1.454592 9 6 0 -1.616411 0.873352 0.299700 10 1 0 -1.431258 1.945245 0.218903 11 1 0 -1.593994 0.625481 1.362467 12 6 0 -2.981820 0.544135 -0.287327 13 1 0 -3.211331 -0.513465 -0.174742 14 1 0 -3.019073 0.783124 -1.351370 15 1 0 -3.760182 1.118509 0.213463 16 8 0 1.843857 -0.293175 -0.614040 17 8 0 2.943634 -0.564436 0.023233 18 8 0 -0.734311 -1.248050 -0.554477 19 8 0 -0.859112 -1.830049 0.744013 20 1 0 -0.116657 -2.442351 0.738758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088340 0.000000 3 H 1.771706 1.090564 0.000000 4 H 1.762695 1.088296 1.773131 0.000000 5 C 2.150903 1.513900 2.161500 2.136862 0.000000 6 H 2.468211 2.157269 3.066600 2.507586 1.089137 7 C 2.902412 2.557991 2.761908 3.475458 1.522879 8 H 3.354417 2.842287 2.616791 3.759338 2.141896 9 C 2.823691 3.045876 3.270982 4.077861 2.540167 10 H 2.297541 2.704268 2.743444 3.765390 2.782360 11 H 2.848395 3.274836 3.799602 4.171242 2.725476 12 C 4.289081 4.491100 4.526144 5.547570 3.897000 13 H 4.976363 5.091551 5.242531 6.089848 4.207266 14 H 4.682681 4.733030 4.519987 5.806626 4.225140 15 H 4.667498 5.083142 5.132284 6.137401 4.693712 16 O 3.364916 2.417826 2.743996 2.595849 1.458388 17 O 3.858635 2.956295 3.489665 2.642805 2.287123 18 O 4.195617 3.797199 4.072812 4.557563 2.430909 19 O 4.461740 4.269154 4.841829 4.909931 2.864784 20 H 4.869403 4.527143 5.148223 4.992270 3.044783 6 7 8 9 10 6 H 0.000000 7 C 2.155346 0.000000 8 H 3.042226 1.094619 0.000000 9 C 2.868691 1.525495 2.154227 0.000000 10 H 3.272139 2.132982 2.448431 1.090763 0.000000 11 H 2.625813 2.147066 3.050145 1.091520 1.753852 12 C 4.232595 2.536635 2.801683 1.522277 2.150260 13 H 4.381489 2.818390 3.207476 2.166132 3.060861 14 H 4.783885 2.783235 2.604932 2.168325 2.517426 15 H 4.942060 3.478294 3.776746 2.159466 2.471317 16 O 2.049651 2.373370 2.544322 3.764195 4.053480 17 O 2.386229 3.522470 3.828609 4.789329 5.047421 18 O 2.680224 1.420627 1.954104 2.451136 3.358718 19 O 2.529840 2.315241 3.203082 2.842410 3.854340 20 H 2.608133 2.850740 3.652400 3.665505 4.609710 11 12 13 14 15 11 H 0.000000 12 C 2.157429 0.000000 13 H 2.505192 1.088057 0.000000 14 H 3.069301 1.091188 1.761408 0.000000 15 H 2.501132 1.089286 1.765015 1.763641 0.000000 16 O 4.070544 4.908665 5.079019 5.034895 5.838054 17 O 4.878474 6.036255 6.158358 6.265725 6.914451 18 O 2.814933 2.886969 2.611406 3.159247 3.917426 19 O 2.636695 3.347581 2.847883 3.985566 4.170334 20 H 3.461666 4.263931 3.759267 4.816258 5.121615 16 17 18 19 20 16 O 0.000000 17 O 1.299695 0.000000 18 O 2.749961 3.785281 0.000000 19 O 3.392983 4.072122 1.428417 0.000000 20 H 3.208214 3.661137 1.865559 0.962383 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.666850 2.370347 1.057440 2 6 0 1.275989 1.858323 0.314968 3 1 0 1.151154 2.357191 -0.646738 4 1 0 2.317894 1.934818 0.619876 5 6 0 0.885802 0.398196 0.227341 6 1 0 0.941772 -0.078048 1.205235 7 6 0 -0.475261 0.138146 -0.404359 8 1 0 -0.438943 0.442604 -1.455157 9 6 0 -1.607627 0.877537 0.301461 10 1 0 -1.424533 1.948478 0.204894 11 1 0 -1.577575 0.644111 1.367306 12 6 0 -2.976567 0.538616 -0.271655 13 1 0 -3.203819 -0.517662 -0.143192 14 1 0 -3.021450 0.763123 -1.338553 15 1 0 -3.752280 1.118701 0.226656 16 8 0 1.847924 -0.296735 -0.620178 17 8 0 2.952423 -0.557902 0.013131 18 8 0 -0.728436 -1.254084 -0.529972 19 8 0 -0.843515 -1.818607 0.777103 20 1 0 -0.100257 -2.429953 0.775031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4811439 1.0869521 0.8468434 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 505.9739964488 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 = 505.9615888330 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p41.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862666029 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.13076627D+03 **** Warning!!: The largest beta MO coefficient is 0.13096102D+03 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= 6.22D+01 1.99D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D+01 4.72D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D-01 1.97D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-02 1.37D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-04 1.15D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-06 1.82D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-08 1.66D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-10 1.21D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.09D-14 1.29D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-15 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 473 with 63 vectors. Isotropic polarizability for W= 0.000000 82.88 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 -- -19.37527 -19.32384 -19.32207 -19.31875 -10.36061 Alpha occ. eigenvalues -- -10.35836 -10.29757 -10.29648 -10.27786 -1.31108 Alpha occ. eigenvalues -- -1.24569 -1.03752 -0.98806 -0.89733 -0.85825 Alpha occ. eigenvalues -- -0.79033 -0.72640 -0.69857 -0.63083 -0.62412 Alpha occ. eigenvalues -- -0.61249 -0.59642 -0.58140 -0.54107 -0.53018 Alpha occ. eigenvalues -- -0.52952 -0.49993 -0.49958 -0.47523 -0.46672 Alpha occ. eigenvalues -- -0.45317 -0.44146 -0.42996 -0.40303 -0.37176 Alpha occ. eigenvalues -- -0.36666 -0.35853 Alpha virt. eigenvalues -- 0.02783 0.03461 0.03664 0.04021 0.05297 Alpha virt. eigenvalues -- 0.05700 0.05861 0.06112 0.06692 0.08020 Alpha virt. eigenvalues -- 0.08231 0.09118 0.10337 0.10905 0.11382 Alpha virt. eigenvalues -- 0.11695 0.11804 0.12039 0.12576 0.12630 Alpha virt. eigenvalues -- 0.13812 0.14345 0.14468 0.14802 0.15221 Alpha virt. eigenvalues -- 0.15356 0.16151 0.16277 0.16807 0.17397 Alpha virt. eigenvalues -- 0.18252 0.18686 0.19540 0.20178 0.20627 Alpha virt. eigenvalues -- 0.21315 0.21847 0.22264 0.22620 0.23121 Alpha virt. eigenvalues -- 0.23459 0.23860 0.24214 0.24744 0.25049 Alpha virt. eigenvalues -- 0.25519 0.25890 0.26303 0.27621 0.28141 Alpha virt. eigenvalues -- 0.28598 0.29205 0.29921 0.30151 0.30864 Alpha virt. eigenvalues -- 0.31030 0.32125 0.32416 0.32493 0.33123 Alpha virt. eigenvalues -- 0.33584 0.34132 0.34592 0.34744 0.35141 Alpha virt. eigenvalues -- 0.36107 0.36754 0.37180 0.37427 0.37900 Alpha virt. eigenvalues -- 0.38394 0.38694 0.38910 0.39424 0.40109 Alpha virt. eigenvalues -- 0.40292 0.40920 0.41520 0.42040 0.42175 Alpha virt. eigenvalues -- 0.42623 0.43291 0.43773 0.44354 0.44610 Alpha virt. eigenvalues -- 0.44891 0.45383 0.46287 0.46426 0.46938 Alpha virt. eigenvalues -- 0.47709 0.48169 0.48893 0.48983 0.50494 Alpha virt. eigenvalues -- 0.50567 0.50943 0.51524 0.52260 0.53525 Alpha virt. eigenvalues -- 0.53730 0.53980 0.54623 0.55208 0.55810 Alpha virt. eigenvalues -- 0.56215 0.56705 0.57244 0.58144 0.58432 Alpha virt. eigenvalues -- 0.59042 0.59879 0.60469 0.60799 0.61742 Alpha virt. eigenvalues -- 0.62033 0.62460 0.63092 0.64582 0.65033 Alpha virt. eigenvalues -- 0.65531 0.66051 0.66754 0.67792 0.69491 Alpha virt. eigenvalues -- 0.71052 0.71068 0.71769 0.72860 0.73626 Alpha virt. eigenvalues -- 0.74198 0.75101 0.75535 0.75743 0.76353 Alpha virt. eigenvalues -- 0.77518 0.77680 0.78467 0.78766 0.79425 Alpha virt. eigenvalues -- 0.80218 0.80773 0.81897 0.82226 0.82983 Alpha virt. eigenvalues -- 0.83613 0.84166 0.85253 0.85380 0.85908 Alpha virt. eigenvalues -- 0.86504 0.86991 0.87699 0.88042 0.88573 Alpha virt. eigenvalues -- 0.89300 0.90098 0.90253 0.91346 0.91773 Alpha virt. eigenvalues -- 0.92268 0.92776 0.93652 0.94559 0.95128 Alpha virt. eigenvalues -- 0.95687 0.95953 0.96267 0.97341 0.97952 Alpha virt. eigenvalues -- 0.98666 0.99141 1.00638 1.00999 1.01523 Alpha virt. eigenvalues -- 1.01998 1.02762 1.03518 1.04305 1.04999 Alpha virt. eigenvalues -- 1.05513 1.05929 1.06218 1.07076 1.07821 Alpha virt. eigenvalues -- 1.08665 1.08968 1.09692 1.09959 1.10189 Alpha virt. eigenvalues -- 1.12301 1.12686 1.12819 1.13409 1.13928 Alpha virt. eigenvalues -- 1.15507 1.15854 1.16056 1.17417 1.17742 Alpha virt. eigenvalues -- 1.18487 1.20234 1.21000 1.21239 1.21931 Alpha virt. eigenvalues -- 1.22233 1.23154 1.24166 1.25329 1.26248 Alpha virt. eigenvalues -- 1.26501 1.27278 1.28911 1.29502 1.29958 Alpha virt. eigenvalues -- 1.31061 1.32022 1.32973 1.33868 1.34407 Alpha virt. eigenvalues -- 1.35049 1.35459 1.36404 1.37411 1.39485 Alpha virt. eigenvalues -- 1.39795 1.40852 1.41103 1.41810 1.42178 Alpha virt. eigenvalues -- 1.42948 1.45233 1.45768 1.46311 1.46755 Alpha virt. eigenvalues -- 1.46790 1.47846 1.48148 1.49635 1.50487 Alpha virt. eigenvalues -- 1.51674 1.51934 1.53021 1.53266 1.54577 Alpha virt. eigenvalues -- 1.55304 1.55881 1.56899 1.57765 1.58132 Alpha virt. eigenvalues -- 1.59054 1.59698 1.60356 1.61986 1.62444 Alpha virt. eigenvalues -- 1.63385 1.63688 1.64207 1.64709 1.65379 Alpha virt. eigenvalues -- 1.66471 1.67177 1.68014 1.68829 1.69120 Alpha virt. eigenvalues -- 1.69990 1.71344 1.71405 1.72157 1.73019 Alpha virt. eigenvalues -- 1.73651 1.75150 1.76065 1.76271 1.76395 Alpha virt. eigenvalues -- 1.77118 1.78538 1.79051 1.80386 1.81147 Alpha virt. eigenvalues -- 1.81661 1.83040 1.83568 1.84276 1.84837 Alpha virt. eigenvalues -- 1.86209 1.87668 1.88705 1.89508 1.90180 Alpha virt. eigenvalues -- 1.90954 1.91657 1.92398 1.93105 1.94993 Alpha virt. eigenvalues -- 1.95673 1.96626 1.97500 1.98687 2.00725 Alpha virt. eigenvalues -- 2.00865 2.01732 2.02218 2.03425 2.04779 Alpha virt. eigenvalues -- 2.05839 2.07895 2.08875 2.09676 2.10394 Alpha virt. eigenvalues -- 2.12201 2.12453 2.12926 2.13563 2.13750 Alpha virt. eigenvalues -- 2.15325 2.16407 2.17245 2.18490 2.19871 Alpha virt. eigenvalues -- 2.19952 2.21512 2.21723 2.23493 2.25049 Alpha virt. eigenvalues -- 2.25555 2.26251 2.27633 2.28671 2.29843 Alpha virt. eigenvalues -- 2.31526 2.32876 2.33360 2.35034 2.36063 Alpha virt. eigenvalues -- 2.37613 2.37948 2.38971 2.39362 2.41229 Alpha virt. eigenvalues -- 2.42589 2.43526 2.46559 2.47362 2.48877 Alpha virt. eigenvalues -- 2.50943 2.52606 2.53703 2.55459 2.56151 Alpha virt. eigenvalues -- 2.57092 2.59504 2.60832 2.62022 2.65239 Alpha virt. eigenvalues -- 2.67645 2.68865 2.71646 2.72336 2.73287 Alpha virt. eigenvalues -- 2.74291 2.78059 2.79096 2.80158 2.82001 Alpha virt. eigenvalues -- 2.84999 2.86466 2.87318 2.90258 2.92061 Alpha virt. eigenvalues -- 2.94106 2.95137 2.97509 2.99468 3.00764 Alpha virt. eigenvalues -- 3.01720 3.05290 3.07726 3.08594 3.10920 Alpha virt. eigenvalues -- 3.11974 3.16479 3.17374 3.18193 3.20467 Alpha virt. eigenvalues -- 3.22444 3.23541 3.24964 3.26066 3.27167 Alpha virt. eigenvalues -- 3.29214 3.30709 3.31847 3.35375 3.35586 Alpha virt. eigenvalues -- 3.36421 3.37639 3.39825 3.41695 3.42957 Alpha virt. eigenvalues -- 3.44093 3.44553 3.46039 3.47124 3.48100 Alpha virt. eigenvalues -- 3.48824 3.50723 3.51970 3.53155 3.53956 Alpha virt. eigenvalues -- 3.55128 3.56972 3.59317 3.61681 3.63539 Alpha virt. eigenvalues -- 3.63966 3.64347 3.66039 3.67586 3.68613 Alpha virt. eigenvalues -- 3.69774 3.71510 3.72734 3.73543 3.73657 Alpha virt. eigenvalues -- 3.76254 3.77099 3.77457 3.78375 3.79210 Alpha virt. eigenvalues -- 3.80759 3.81006 3.84808 3.86059 3.86900 Alpha virt. eigenvalues -- 3.87714 3.88532 3.92433 3.93336 3.94186 Alpha virt. eigenvalues -- 3.94884 3.95567 3.97481 3.99058 4.00197 Alpha virt. eigenvalues -- 4.00834 4.04552 4.04749 4.06012 4.07419 Alpha virt. eigenvalues -- 4.07804 4.08494 4.11327 4.12130 4.14119 Alpha virt. eigenvalues -- 4.14795 4.15491 4.16538 4.18812 4.19646 Alpha virt. eigenvalues -- 4.21652 4.22894 4.23840 4.25335 4.26300 Alpha virt. eigenvalues -- 4.30458 4.30835 4.32787 4.34393 4.35312 Alpha virt. eigenvalues -- 4.36999 4.37923 4.40278 4.40351 4.43135 Alpha virt. eigenvalues -- 4.44505 4.45723 4.47379 4.48686 4.49167 Alpha virt. eigenvalues -- 4.50997 4.53375 4.55293 4.56976 4.58454 Alpha virt. eigenvalues -- 4.59179 4.59712 4.61442 4.62408 4.63641 Alpha virt. eigenvalues -- 4.65013 4.66655 4.67343 4.69358 4.71280 Alpha virt. eigenvalues -- 4.73131 4.74199 4.75404 4.77364 4.79285 Alpha virt. eigenvalues -- 4.83495 4.85323 4.86887 4.87686 4.90221 Alpha virt. eigenvalues -- 4.92159 4.93091 4.94735 4.96393 4.97530 Alpha virt. eigenvalues -- 4.98374 5.01198 5.02317 5.03349 5.05638 Alpha virt. eigenvalues -- 5.07782 5.08972 5.10204 5.10374 5.11672 Alpha virt. eigenvalues -- 5.12901 5.16731 5.17920 5.18580 5.20479 Alpha virt. eigenvalues -- 5.21459 5.21922 5.25521 5.26969 5.27355 Alpha virt. eigenvalues -- 5.28842 5.31093 5.32039 5.34305 5.38596 Alpha virt. eigenvalues -- 5.42314 5.43970 5.44528 5.46265 5.47598 Alpha virt. eigenvalues -- 5.52636 5.53016 5.53462 5.56248 5.59761 Alpha virt. eigenvalues -- 5.62130 5.64267 5.69093 5.71801 5.72645 Alpha virt. eigenvalues -- 5.76173 5.77538 5.80572 5.85213 5.88458 Alpha virt. eigenvalues -- 5.92024 5.93505 5.95154 5.95895 5.98199 Alpha virt. eigenvalues -- 5.99529 6.02980 6.05880 6.10445 6.11970 Alpha virt. eigenvalues -- 6.18674 6.21193 6.23325 6.24807 6.26629 Alpha virt. eigenvalues -- 6.31950 6.32415 6.35158 6.40345 6.41789 Alpha virt. eigenvalues -- 6.44531 6.46443 6.50463 6.51379 6.55179 Alpha virt. eigenvalues -- 6.56498 6.57178 6.60777 6.61694 6.64131 Alpha virt. eigenvalues -- 6.68147 6.70641 6.71932 6.72980 6.77302 Alpha virt. eigenvalues -- 6.78542 6.80170 6.83055 6.87427 6.90264 Alpha virt. eigenvalues -- 6.94619 6.96794 6.98769 7.00725 7.02495 Alpha virt. eigenvalues -- 7.05468 7.11419 7.13257 7.16271 7.19766 Alpha virt. eigenvalues -- 7.20341 7.25116 7.26885 7.28321 7.36952 Alpha virt. eigenvalues -- 7.42989 7.46213 7.57809 7.62066 7.75983 Alpha virt. eigenvalues -- 7.84025 7.89776 7.96061 8.21364 8.32967 Alpha virt. eigenvalues -- 8.38364 13.47425 15.03402 15.36108 15.78617 Alpha virt. eigenvalues -- 17.44651 17.55606 17.89461 18.06825 19.25908 Beta occ. eigenvalues -- -19.36619 -19.32203 -19.31874 -19.30713 -10.36095 Beta occ. eigenvalues -- -10.35833 -10.29731 -10.29650 -10.27786 -1.28279 Beta occ. eigenvalues -- -1.24539 -1.03558 -0.96343 -0.89155 -0.84875 Beta occ. eigenvalues -- -0.78875 -0.72044 -0.69782 -0.62373 -0.61539 Beta occ. eigenvalues -- -0.60566 -0.58480 -0.54869 -0.53376 -0.52890 Beta occ. eigenvalues -- -0.52122 -0.49918 -0.48721 -0.47211 -0.45297 Beta occ. eigenvalues -- -0.44304 -0.44082 -0.42964 -0.40244 -0.36291 Beta occ. eigenvalues -- -0.34846 Beta virt. eigenvalues -- -0.03336 0.02808 0.03500 0.03705 0.04048 Beta virt. eigenvalues -- 0.05371 0.05718 0.05882 0.06131 0.06705 Beta virt. eigenvalues -- 0.08047 0.08321 0.09139 0.10373 0.10947 Beta virt. eigenvalues -- 0.11405 0.11737 0.11912 0.12099 0.12626 Beta virt. eigenvalues -- 0.12673 0.13843 0.14359 0.14661 0.14825 Beta virt. eigenvalues -- 0.15269 0.15417 0.16237 0.16331 0.16869 Beta virt. eigenvalues -- 0.17472 0.18343 0.18720 0.19605 0.20239 Beta virt. eigenvalues -- 0.20697 0.21382 0.22019 0.22437 0.22892 Beta virt. eigenvalues -- 0.23216 0.23549 0.23982 0.24590 0.24954 Beta virt. eigenvalues -- 0.25150 0.25614 0.25983 0.26501 0.27663 Beta virt. eigenvalues -- 0.28204 0.28616 0.29211 0.30069 0.30192 Beta virt. eigenvalues -- 0.30906 0.31127 0.32141 0.32499 0.32711 Beta virt. eigenvalues -- 0.33163 0.33604 0.34146 0.34702 0.34773 Beta virt. eigenvalues -- 0.35225 0.36138 0.36821 0.37235 0.37458 Beta virt. eigenvalues -- 0.37914 0.38427 0.38745 0.38924 0.39436 Beta virt. eigenvalues -- 0.40148 0.40311 0.40979 0.41521 0.42061 Beta virt. eigenvalues -- 0.42217 0.42658 0.43314 0.43832 0.44398 Beta virt. eigenvalues -- 0.44623 0.44907 0.45412 0.46335 0.46510 Beta virt. eigenvalues -- 0.46979 0.47717 0.48195 0.48922 0.49021 Beta virt. eigenvalues -- 0.50519 0.50590 0.50962 0.51541 0.52316 Beta virt. eigenvalues -- 0.53532 0.53775 0.54019 0.54770 0.55232 Beta virt. eigenvalues -- 0.55813 0.56267 0.56728 0.57289 0.58169 Beta virt. eigenvalues -- 0.58445 0.59083 0.59905 0.60567 0.60819 Beta virt. eigenvalues -- 0.61821 0.62116 0.62506 0.63123 0.64602 Beta virt. eigenvalues -- 0.65080 0.65589 0.66101 0.66892 0.67851 Beta virt. eigenvalues -- 0.69605 0.71105 0.71191 0.71821 0.72917 Beta virt. eigenvalues -- 0.73687 0.74218 0.75187 0.75628 0.75996 Beta virt. eigenvalues -- 0.76418 0.77550 0.77912 0.78568 0.78821 Beta virt. eigenvalues -- 0.79489 0.80295 0.80859 0.82203 0.82378 Beta virt. eigenvalues -- 0.83086 0.83653 0.84223 0.85316 0.85476 Beta virt. eigenvalues -- 0.85984 0.86562 0.87091 0.87896 0.88083 Beta virt. eigenvalues -- 0.88643 0.89335 0.90183 0.90396 0.91380 Beta virt. eigenvalues -- 0.91850 0.92355 0.92813 0.93741 0.94606 Beta virt. eigenvalues -- 0.95186 0.95733 0.96108 0.96345 0.97481 Beta virt. eigenvalues -- 0.97986 0.98707 0.99230 1.00753 1.01038 Beta virt. eigenvalues -- 1.01573 1.02054 1.02794 1.03611 1.04440 Beta virt. eigenvalues -- 1.05059 1.05526 1.05966 1.06328 1.07121 Beta virt. eigenvalues -- 1.07890 1.08702 1.09011 1.09802 1.10020 Beta virt. eigenvalues -- 1.10314 1.12326 1.12722 1.12857 1.13435 Beta virt. eigenvalues -- 1.14030 1.15528 1.15977 1.16106 1.17462 Beta virt. eigenvalues -- 1.17780 1.18584 1.20260 1.21024 1.21284 Beta virt. eigenvalues -- 1.22074 1.22263 1.23263 1.24203 1.25357 Beta virt. eigenvalues -- 1.26278 1.26570 1.27327 1.29046 1.29608 Beta virt. eigenvalues -- 1.30042 1.31087 1.32049 1.33012 1.33912 Beta virt. eigenvalues -- 1.34470 1.35103 1.35492 1.36517 1.37437 Beta virt. eigenvalues -- 1.39532 1.39837 1.40965 1.41195 1.41861 Beta virt. eigenvalues -- 1.42511 1.43100 1.45329 1.45810 1.46344 Beta virt. eigenvalues -- 1.46837 1.46980 1.47983 1.48364 1.49735 Beta virt. eigenvalues -- 1.50526 1.51939 1.52022 1.53080 1.53342 Beta virt. eigenvalues -- 1.54604 1.55352 1.55954 1.56967 1.57821 Beta virt. eigenvalues -- 1.58154 1.59094 1.59811 1.60417 1.62030 Beta virt. eigenvalues -- 1.62538 1.63414 1.63750 1.64244 1.64760 Beta virt. eigenvalues -- 1.65418 1.66517 1.67232 1.68077 1.68954 Beta virt. eigenvalues -- 1.69207 1.70029 1.71440 1.71480 1.72230 Beta virt. eigenvalues -- 1.73107 1.73719 1.75207 1.76133 1.76314 Beta virt. eigenvalues -- 1.76495 1.77190 1.78632 1.79128 1.80455 Beta virt. eigenvalues -- 1.81229 1.81747 1.83120 1.83665 1.84374 Beta virt. eigenvalues -- 1.84977 1.86257 1.87732 1.88788 1.89561 Beta virt. eigenvalues -- 1.90251 1.91039 1.91754 1.92475 1.93214 Beta virt. eigenvalues -- 1.95057 1.95717 1.96693 1.97646 1.98806 Beta virt. eigenvalues -- 2.00928 2.01037 2.01890 2.02673 2.03890 Beta virt. eigenvalues -- 2.04968 2.06325 2.08002 2.09159 2.09947 Beta virt. eigenvalues -- 2.10573 2.12428 2.12787 2.13141 2.13807 Beta virt. eigenvalues -- 2.14404 2.15548 2.16753 2.17958 2.18914 Beta virt. eigenvalues -- 2.20088 2.20192 2.21744 2.22003 2.23840 Beta virt. eigenvalues -- 2.25470 2.25935 2.26496 2.27845 2.28919 Beta virt. eigenvalues -- 2.29986 2.31765 2.33163 2.33695 2.35270 Beta virt. eigenvalues -- 2.36429 2.37921 2.38259 2.39173 2.39512 Beta virt. eigenvalues -- 2.41510 2.42943 2.43864 2.46774 2.47483 Beta virt. eigenvalues -- 2.49165 2.51278 2.52745 2.53916 2.55569 Beta virt. eigenvalues -- 2.56388 2.57361 2.59925 2.61186 2.62253 Beta virt. eigenvalues -- 2.65438 2.67855 2.69177 2.71837 2.72447 Beta virt. eigenvalues -- 2.73478 2.74626 2.78265 2.79285 2.80472 Beta virt. eigenvalues -- 2.82275 2.85200 2.86679 2.87465 2.90369 Beta virt. eigenvalues -- 2.92508 2.94473 2.95255 2.97656 2.99783 Beta virt. eigenvalues -- 3.00935 3.02055 3.05548 3.07926 3.08818 Beta virt. eigenvalues -- 3.11082 3.12103 3.16532 3.17515 3.18282 Beta virt. eigenvalues -- 3.20520 3.22536 3.23922 3.25148 3.26381 Beta virt. eigenvalues -- 3.27325 3.30021 3.30806 3.32132 3.35582 Beta virt. eigenvalues -- 3.35700 3.36813 3.37772 3.39969 3.41740 Beta virt. eigenvalues -- 3.43336 3.44168 3.44661 3.46097 3.47212 Beta virt. eigenvalues -- 3.48177 3.48895 3.50790 3.52031 3.53211 Beta virt. eigenvalues -- 3.54093 3.55154 3.57202 3.59388 3.61728 Beta virt. eigenvalues -- 3.63603 3.64030 3.64400 3.66089 3.67622 Beta virt. eigenvalues -- 3.68647 3.69818 3.71552 3.72817 3.73600 Beta virt. eigenvalues -- 3.73691 3.76303 3.77109 3.77497 3.78416 Beta virt. eigenvalues -- 3.79245 3.80808 3.81026 3.84840 3.86137 Beta virt. eigenvalues -- 3.86954 3.87769 3.88594 3.92458 3.93400 Beta virt. eigenvalues -- 3.94260 3.94928 3.95623 3.97564 3.99167 Beta virt. eigenvalues -- 4.00311 4.00873 4.04574 4.04852 4.06079 Beta virt. eigenvalues -- 4.07452 4.07835 4.08557 4.11427 4.12247 Beta virt. eigenvalues -- 4.14190 4.15000 4.15555 4.16585 4.18909 Beta virt. eigenvalues -- 4.19700 4.21839 4.23258 4.23976 4.25455 Beta virt. eigenvalues -- 4.26388 4.30692 4.30901 4.32859 4.34764 Beta virt. eigenvalues -- 4.35346 4.37300 4.37987 4.40368 4.41057 Beta virt. eigenvalues -- 4.43700 4.44694 4.46287 4.47562 4.48891 Beta virt. eigenvalues -- 4.50445 4.51074 4.53782 4.56256 4.57122 Beta virt. eigenvalues -- 4.58618 4.59572 4.59890 4.61646 4.62481 Beta virt. eigenvalues -- 4.63775 4.65036 4.66716 4.67497 4.69472 Beta virt. eigenvalues -- 4.71358 4.73248 4.74537 4.75569 4.77740 Beta virt. eigenvalues -- 4.79410 4.83606 4.85767 4.86976 4.87770 Beta virt. eigenvalues -- 4.90662 4.92302 4.93201 4.94782 4.96471 Beta virt. eigenvalues -- 4.97674 4.98435 5.01258 5.02365 5.03802 Beta virt. eigenvalues -- 5.05710 5.07810 5.09058 5.10233 5.10467 Beta virt. eigenvalues -- 5.11776 5.12956 5.16752 5.18027 5.18633 Beta virt. eigenvalues -- 5.20499 5.21536 5.21997 5.25577 5.27053 Beta virt. eigenvalues -- 5.27417 5.28880 5.31190 5.32066 5.34326 Beta virt. eigenvalues -- 5.38670 5.42363 5.44005 5.44547 5.46298 Beta virt. eigenvalues -- 5.47625 5.52664 5.53058 5.53490 5.56296 Beta virt. eigenvalues -- 5.59835 5.62258 5.64362 5.69269 5.72006 Beta virt. eigenvalues -- 5.72694 5.76528 5.77587 5.80868 5.85911 Beta virt. eigenvalues -- 5.88732 5.92211 5.94895 5.95369 5.96272 Beta virt. eigenvalues -- 5.99063 5.99552 6.03200 6.06111 6.11014 Beta virt. eigenvalues -- 6.12156 6.20052 6.22990 6.25734 6.26886 Beta virt. eigenvalues -- 6.28087 6.32494 6.33596 6.35617 6.40675 Beta virt. eigenvalues -- 6.43500 6.44722 6.47332 6.51361 6.52622 Beta virt. eigenvalues -- 6.55572 6.56659 6.57720 6.61112 6.63342 Beta virt. eigenvalues -- 6.65797 6.68521 6.71274 6.73076 6.74146 Beta virt. eigenvalues -- 6.77745 6.81947 6.84377 6.85304 6.87631 Beta virt. eigenvalues -- 6.91163 6.95720 6.98952 6.99525 7.01156 Beta virt. eigenvalues -- 7.03996 7.07003 7.12231 7.13667 7.18487 Beta virt. eigenvalues -- 7.20182 7.22506 7.26045 7.27948 7.30203 Beta virt. eigenvalues -- 7.37505 7.44179 7.48421 7.58682 7.62128 Beta virt. eigenvalues -- 7.76142 7.84459 7.90291 7.97282 8.21404 Beta virt. eigenvalues -- 8.33958 8.38374 13.50288 15.04638 15.36123 Beta virt. eigenvalues -- 15.78783 17.44654 17.55614 17.89473 18.06845 Beta virt. eigenvalues -- 19.25906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.423988 0.262831 0.008459 -0.085826 0.110721 0.054073 2 C 0.262831 6.333170 0.321831 0.637338 -0.442425 -0.239583 3 H 0.008459 0.321831 0.424040 -0.061396 0.032513 0.021042 4 H -0.085826 0.637338 -0.061396 0.623588 -0.234816 -0.134121 5 C 0.110721 -0.442425 0.032513 -0.234816 6.369847 0.514216 6 H 0.054073 -0.239583 0.021042 -0.134121 0.514216 0.823184 7 C -0.011574 0.149343 -0.019157 0.031653 -0.269964 -0.242426 8 H 0.010506 -0.069807 -0.043687 0.001971 -0.161492 -0.000242 9 C 0.002370 0.010605 0.005981 0.009140 0.021996 -0.066211 10 H -0.025603 0.005572 0.006352 0.002696 -0.050899 0.001565 11 H -0.004532 0.015489 -0.007114 0.010510 -0.066838 -0.058748 12 C -0.002033 0.003543 0.001347 -0.000136 -0.014990 0.005385 13 H -0.000460 -0.000565 0.000005 0.000077 0.003154 -0.000172 14 H -0.000324 0.001863 0.000800 0.000004 0.004537 0.000086 15 H 0.000076 0.000029 0.000064 -0.000102 0.001028 0.000344 16 O -0.014111 0.084690 0.011231 0.046253 -0.075257 -0.074901 17 O -0.002098 0.030245 0.006604 -0.013585 -0.105554 0.094249 18 O 0.002840 -0.002229 0.006557 -0.005457 0.047803 0.041164 19 O -0.001708 -0.000456 -0.000870 0.001129 0.026806 -0.004433 20 H 0.000235 -0.002670 -0.000454 -0.000120 -0.017198 -0.000008 7 8 9 10 11 12 1 H -0.011574 0.010506 0.002370 -0.025603 -0.004532 -0.002033 2 C 0.149343 -0.069807 0.010605 0.005572 0.015489 0.003543 3 H -0.019157 -0.043687 0.005981 0.006352 -0.007114 0.001347 4 H 0.031653 0.001971 0.009140 0.002696 0.010510 -0.000136 5 C -0.269964 -0.161492 0.021996 -0.050899 -0.066838 -0.014990 6 H -0.242426 -0.000242 -0.066211 0.001565 -0.058748 0.005385 7 C 6.237076 0.025141 -0.221055 -0.009799 -0.066654 0.032618 8 H 0.025141 0.956723 -0.084601 0.000800 0.023046 -0.043242 9 C -0.221055 -0.084601 6.081990 0.263528 0.486024 -0.040126 10 H -0.009799 0.000800 0.263528 0.630062 -0.084335 -0.104187 11 H -0.066654 0.023046 0.486024 -0.084335 0.564463 -0.038959 12 C 0.032618 -0.043242 -0.040126 -0.104187 -0.038959 6.107433 13 H -0.016230 -0.009857 0.000541 0.009451 -0.009983 0.352194 14 H -0.001776 -0.025801 0.023117 -0.007383 -0.006126 0.402968 15 H -0.003574 0.004124 -0.036651 -0.015513 0.006638 0.447234 16 O -0.054391 0.023486 0.014034 0.000625 0.003709 -0.000139 17 O -0.060324 -0.008131 -0.003124 0.000356 -0.002091 -0.000554 18 O -0.301269 -0.001389 0.019963 -0.007030 -0.005335 0.000605 19 O -0.168291 -0.010205 -0.040853 0.021892 0.009888 0.018629 20 H 0.023317 0.005645 0.018866 -0.001778 0.002346 -0.004899 13 14 15 16 17 18 1 H -0.000460 -0.000324 0.000076 -0.014111 -0.002098 0.002840 2 C -0.000565 0.001863 0.000029 0.084690 0.030245 -0.002229 3 H 0.000005 0.000800 0.000064 0.011231 0.006604 0.006557 4 H 0.000077 0.000004 -0.000102 0.046253 -0.013585 -0.005457 5 C 0.003154 0.004537 0.001028 -0.075257 -0.105554 0.047803 6 H -0.000172 0.000086 0.000344 -0.074901 0.094249 0.041164 7 C -0.016230 -0.001776 -0.003574 -0.054391 -0.060324 -0.301269 8 H -0.009857 -0.025801 0.004124 0.023486 -0.008131 -0.001389 9 C 0.000541 0.023117 -0.036651 0.014034 -0.003124 0.019963 10 H 0.009451 -0.007383 -0.015513 0.000625 0.000356 -0.007030 11 H -0.009983 -0.006126 0.006638 0.003709 -0.002091 -0.005335 12 C 0.352194 0.402968 0.447234 -0.000139 -0.000554 0.000605 13 H 0.334499 0.013530 -0.004894 -0.000376 -0.000169 0.008257 14 H 0.013530 0.360073 -0.004238 0.000339 0.000005 -0.000845 15 H -0.004894 -0.004238 0.363879 -0.000073 -0.000008 0.002077 16 O -0.000376 0.000339 -0.000073 8.578332 -0.305233 -0.016421 17 O -0.000169 0.000005 -0.000008 -0.305233 8.782040 0.001094 18 O 0.008257 -0.000845 0.002077 -0.016421 0.001094 8.917227 19 O 0.005420 -0.000904 -0.000413 0.014602 -0.000857 -0.185292 20 H 0.000140 -0.000194 -0.000409 0.000605 0.001887 0.012192 19 20 1 H -0.001708 0.000235 2 C -0.000456 -0.002670 3 H -0.000870 -0.000454 4 H 0.001129 -0.000120 5 C 0.026806 -0.017198 6 H -0.004433 -0.000008 7 C -0.168291 0.023317 8 H -0.010205 0.005645 9 C -0.040853 0.018866 10 H 0.021892 -0.001778 11 H 0.009888 0.002346 12 C 0.018629 -0.004899 13 H 0.005420 0.000140 14 H -0.000904 -0.000194 15 H -0.000413 -0.000409 16 O 0.014602 0.000605 17 O -0.000857 0.001887 18 O -0.185292 0.012192 19 O 8.481931 0.142350 20 H 0.142350 0.682720 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003954 0.013207 -0.000495 0.007216 -0.014739 -0.005061 2 C 0.013207 -0.017742 -0.003795 -0.016532 0.039881 0.021942 3 H -0.000495 -0.003795 0.002534 -0.000661 -0.002813 0.001291 4 H 0.007216 -0.016532 -0.000661 -0.018741 0.028882 0.010975 5 C -0.014739 0.039881 -0.002813 0.028882 -0.051543 -0.006786 6 H -0.005061 0.021942 0.001291 0.010975 -0.006786 -0.017802 7 C 0.001879 -0.008175 0.002404 -0.005370 -0.017433 -0.000940 8 H -0.000632 0.007071 0.002639 0.000406 -0.000106 -0.000646 9 C -0.000100 -0.000369 -0.000731 0.000556 0.002354 0.001990 10 H 0.000296 -0.003297 -0.000314 -0.000490 0.002075 0.000535 11 H 0.000829 -0.002683 0.000065 -0.000700 0.003780 0.003028 12 C 0.000243 -0.000767 -0.000131 -0.000091 -0.002805 -0.000075 13 H 0.000050 -0.000325 -0.000062 -0.000020 -0.000438 0.000035 14 H 0.000098 -0.000262 -0.000040 -0.000055 -0.001001 -0.000005 15 H -0.000066 0.000215 0.000002 0.000029 0.000498 0.000008 16 O 0.001385 -0.028171 0.005315 -0.014769 0.003322 -0.008817 17 O 0.000555 0.002685 -0.003396 0.004186 0.004702 0.002667 18 O 0.000104 -0.000716 -0.000177 -0.000162 -0.001136 0.001107 19 O -0.000002 0.000420 -0.000013 0.000093 -0.000558 -0.001855 20 H 0.000035 0.000076 -0.000010 -0.000018 0.000207 0.000499 7 8 9 10 11 12 1 H 0.001879 -0.000632 -0.000100 0.000296 0.000829 0.000243 2 C -0.008175 0.007071 -0.000369 -0.003297 -0.002683 -0.000767 3 H 0.002404 0.002639 -0.000731 -0.000314 0.000065 -0.000131 4 H -0.005370 0.000406 0.000556 -0.000490 -0.000700 -0.000091 5 C -0.017433 -0.000106 0.002354 0.002075 0.003780 -0.002805 6 H -0.000940 -0.000646 0.001990 0.000535 0.003028 -0.000075 7 C 0.045026 -0.034271 -0.002396 0.001809 -0.000437 0.005683 8 H -0.034271 0.023071 0.005986 0.000476 0.001372 -0.005448 9 C -0.002396 0.005986 -0.001080 -0.002036 -0.001540 -0.002208 10 H 0.001809 0.000476 -0.002036 0.001216 -0.000397 0.000222 11 H -0.000437 0.001372 -0.001540 -0.000397 -0.003949 0.000078 12 C 0.005683 -0.005448 -0.002208 0.000222 0.000078 0.003663 13 H 0.001435 -0.000401 -0.001270 0.000151 -0.000318 0.000873 14 H 0.001697 -0.002375 -0.002027 0.000123 0.000130 0.002053 15 H -0.000310 0.000912 0.001688 -0.000285 -0.000034 -0.002382 16 O 0.029173 0.000951 0.000231 -0.000044 0.000025 0.000901 17 O -0.004699 -0.000542 0.000085 -0.000012 0.000255 -0.000176 18 O -0.002792 0.001841 0.000244 -0.000102 0.000581 0.000532 19 O 0.001614 -0.000432 0.000216 0.000029 0.000012 0.000093 20 H -0.000717 0.000280 -0.000184 -0.000037 -0.000077 -0.000075 13 14 15 16 17 18 1 H 0.000050 0.000098 -0.000066 0.001385 0.000555 0.000104 2 C -0.000325 -0.000262 0.000215 -0.028171 0.002685 -0.000716 3 H -0.000062 -0.000040 0.000002 0.005315 -0.003396 -0.000177 4 H -0.000020 -0.000055 0.000029 -0.014769 0.004186 -0.000162 5 C -0.000438 -0.001001 0.000498 0.003322 0.004702 -0.001136 6 H 0.000035 -0.000005 0.000008 -0.008817 0.002667 0.001107 7 C 0.001435 0.001697 -0.000310 0.029173 -0.004699 -0.002792 8 H -0.000401 -0.002375 0.000912 0.000951 -0.000542 0.001841 9 C -0.001270 -0.002027 0.001688 0.000231 0.000085 0.000244 10 H 0.000151 0.000123 -0.000285 -0.000044 -0.000012 -0.000102 11 H -0.000318 0.000130 -0.000034 0.000025 0.000255 0.000581 12 C 0.000873 0.002053 -0.002382 0.000901 -0.000176 0.000532 13 H -0.000025 0.000829 -0.000842 0.000214 -0.000036 0.000358 14 H 0.000829 0.002850 -0.002171 0.000090 -0.000002 0.000183 15 H -0.000842 -0.002171 0.002922 -0.000025 -0.000007 -0.000264 16 O 0.000214 0.000090 -0.000025 0.470448 -0.164198 -0.001145 17 O -0.000036 -0.000002 -0.000007 -0.164198 0.861067 0.000514 18 O 0.000358 0.000183 -0.000264 -0.001145 0.000514 0.001693 19 O -0.000012 0.000023 -0.000008 0.000175 -0.000726 0.000374 20 H -0.000028 0.000004 -0.000012 -0.000237 0.000071 0.000023 19 20 1 H -0.000002 0.000035 2 C 0.000420 0.000076 3 H -0.000013 -0.000010 4 H 0.000093 -0.000018 5 C -0.000558 0.000207 6 H -0.001855 0.000499 7 C 0.001614 -0.000717 8 H -0.000432 0.000280 9 C 0.000216 -0.000184 10 H 0.000029 -0.000037 11 H 0.000012 -0.000077 12 C 0.000093 -0.000075 13 H -0.000012 -0.000028 14 H 0.000023 0.000004 15 H -0.000008 -0.000012 16 O 0.000175 -0.000237 17 O -0.000726 0.000071 18 O 0.000374 0.000023 19 O 0.000935 -0.000515 20 H -0.000515 0.000643 Mulliken charges and spin densities: 1 2 1 H 0.272170 0.000849 2 C -1.098811 0.002662 3 H 0.285852 0.001612 4 H 0.171201 -0.005266 5 C 0.306813 -0.013658 6 H 0.265537 0.002092 7 C 0.947336 0.013178 8 H 0.407012 0.000155 9 C -0.465531 -0.000589 10 H 0.363628 -0.000082 11 H 0.228600 0.000017 12 C -1.122691 0.000182 13 H 0.315440 0.000168 14 H 0.240267 0.000143 15 H 0.240382 -0.000131 16 O -0.237003 0.294825 17 O -0.414750 0.702993 18 O -0.534511 0.001060 19 O -0.308366 -0.000137 20 H 0.137427 -0.000072 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.369588 -0.000144 5 C 0.572350 -0.011566 7 C 1.354348 0.013333 9 C 0.126697 -0.000655 12 C -0.326602 0.000362 16 O -0.237003 0.294825 17 O -0.414750 0.702993 18 O -0.534511 0.001060 19 O -0.170939 -0.000209 APT charges: 1 1 H 0.019486 2 C -0.012723 3 H 0.004825 4 H 0.015854 5 C 0.358325 6 H -0.010593 7 C 0.413397 8 H -0.016734 9 C 0.036904 10 H -0.017213 11 H -0.013140 12 C 0.061632 13 H 0.007316 14 H -0.017731 15 H -0.022974 16 O -0.316365 17 O -0.112452 18 O -0.336647 19 O -0.300443 20 H 0.259278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.027441 5 C 0.347732 7 C 0.396663 9 C 0.006551 12 C 0.028242 16 O -0.316365 17 O -0.112452 18 O -0.336647 19 O -0.041165 Electronic spatial extent (au): = 1404.8984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2760 Y= 2.0526 Z= 0.9213 Tot= 2.5865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3013 YY= -50.7341 ZZ= -54.4700 XY= -0.6041 XZ= 1.7923 YZ= -2.1462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1328 YY= 5.4344 ZZ= 1.6985 XY= -0.6041 XZ= 1.7923 YZ= -2.1462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.7542 YYY= -24.5197 ZZZ= -1.5045 XYY= 10.9232 XXY= 7.5742 XXZ= 2.3043 XZZ= 3.5380 YZZ= -2.8540 YYZ= 5.4589 XYZ= -2.1636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1203.1376 YYYY= -439.8462 ZZZZ= -146.9871 XXXY= 20.8364 XXXZ= -3.2628 YYYX= -9.6649 YYYZ= -16.9799 ZZZX= -2.6089 ZZZY= -6.5579 XXYY= -273.3763 XXZZ= -217.9670 YYZZ= -102.4971 XXYZ= 1.0024 YYXZ= 1.5271 ZZXY= -2.2021 N-N= 5.059615888330D+02 E-N=-2.178744642152D+03 KE= 4.950157033845D+02 Exact polarizability: 95.662 -3.463 81.624 2.264 -2.079 71.365 Approx polarizability: 89.893 -3.579 85.117 2.465 -3.653 86.677 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00016 0.71098 0.25370 0.23716 2 C(13) 0.00607 6.81948 2.43336 2.27473 3 H(1) -0.00016 -0.72459 -0.25855 -0.24170 4 H(1) -0.00041 -1.82996 -0.65298 -0.61041 5 C(13) -0.01031 -11.58683 -4.13447 -3.86495 6 H(1) 0.00246 11.01003 3.92865 3.67255 7 C(13) 0.00116 1.30014 0.46392 0.43368 8 H(1) -0.00014 -0.61893 -0.22085 -0.20645 9 C(13) -0.00063 -0.71146 -0.25387 -0.23732 10 H(1) 0.00001 0.06581 0.02348 0.02195 11 H(1) 0.00005 0.23318 0.08320 0.07778 12 C(13) 0.00001 0.00750 0.00268 0.00250 13 H(1) 0.00001 0.04098 0.01462 0.01367 14 H(1) 0.00000 -0.00188 -0.00067 -0.00063 15 H(1) 0.00000 -0.01739 -0.00620 -0.00580 16 O(17) 0.04121 -24.98161 -8.91406 -8.33297 17 O(17) 0.03942 -23.89518 -8.52640 -7.97058 18 O(17) 0.00111 -0.67369 -0.24039 -0.22472 19 O(17) 0.00005 -0.03234 -0.01154 -0.01079 20 H(1) 0.00001 0.03107 0.01109 0.01036 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000263 0.001850 -0.001587 2 Atom -0.007641 0.020048 -0.012407 3 Atom -0.003156 0.006995 -0.003839 4 Atom -0.005318 0.011168 -0.005851 5 Atom 0.007694 -0.001801 -0.005894 6 Atom 0.005687 -0.009403 0.003716 7 Atom 0.010292 -0.005353 -0.004938 8 Atom 0.006384 -0.003325 -0.003059 9 Atom 0.002425 -0.001013 -0.001412 10 Atom 0.001829 -0.000408 -0.001421 11 Atom 0.002131 -0.001209 -0.000922 12 Atom 0.001537 -0.000699 -0.000838 13 Atom 0.001594 -0.000798 -0.000796 14 Atom 0.001379 -0.000658 -0.000721 15 Atom 0.000973 -0.000442 -0.000531 16 Atom -0.471486 1.116715 -0.645229 17 Atom -0.884972 2.051505 -1.166533 18 Atom 0.014401 -0.006669 -0.007732 19 Atom 0.004006 -0.000969 -0.003036 20 Atom 0.002444 0.000024 -0.002468 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003346 -0.002513 0.003157 2 Atom 0.005034 0.002089 0.011719 3 Atom -0.004532 0.000532 -0.002165 4 Atom -0.003554 -0.000038 0.007271 5 Atom -0.010397 -0.007289 0.007635 6 Atom -0.004507 -0.013248 0.004669 7 Atom -0.004231 0.001740 -0.000349 8 Atom -0.003207 0.004163 -0.001444 9 Atom -0.001055 -0.000154 -0.000110 10 Atom -0.001888 -0.000425 0.000280 11 Atom -0.000973 -0.001521 0.000423 12 Atom -0.000517 -0.000089 -0.000014 13 Atom 0.000021 -0.000073 -0.000007 14 Atom -0.000475 0.000411 -0.000094 15 Atom -0.000378 -0.000127 0.000024 16 Atom 0.822611 -0.300882 -0.596333 17 Atom 1.499357 -0.463288 -1.056349 18 Atom -0.000329 -0.000773 0.000072 19 Atom 0.004298 -0.002655 -0.001437 20 Atom 0.004369 -0.002279 -0.002064 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.951 -0.696 -0.651 0.3850 -0.2717 0.8820 1 H(1) Bbb -0.0027 -1.438 -0.513 -0.480 0.7531 0.6449 -0.1301 Bcc 0.0064 3.389 1.209 1.130 -0.5334 0.7143 0.4530 Baa -0.0162 -2.177 -0.777 -0.726 -0.0559 -0.2999 0.9523 2 C(13) Bbb -0.0085 -1.144 -0.408 -0.382 0.9846 -0.1746 0.0028 Bcc 0.0247 3.321 1.185 1.108 0.1654 0.9378 0.3051 Baa -0.0050 -2.657 -0.948 -0.886 0.8617 0.3857 0.3297 3 H(1) Bbb -0.0041 -2.199 -0.785 -0.734 -0.3690 0.0305 0.9289 Bcc 0.0091 4.857 1.733 1.620 -0.3482 0.9221 -0.1686 Baa -0.0090 -4.793 -1.710 -1.599 -0.3517 -0.3720 0.8591 4 H(1) Bbb -0.0054 -2.901 -1.035 -0.968 0.9210 0.0269 0.3887 Bcc 0.0144 7.694 2.746 2.567 -0.1677 0.9279 0.3331 Baa -0.0118 -1.581 -0.564 -0.527 -0.0585 -0.6442 0.7627 5 C(13) Bbb -0.0069 -0.928 -0.331 -0.309 0.6523 0.5536 0.5176 Bcc 0.0187 2.509 0.895 0.837 0.7557 -0.5278 -0.3878 Baa -0.0109 -5.821 -2.077 -1.942 0.0585 0.9651 -0.2551 6 H(1) Bbb -0.0085 -4.552 -1.624 -1.518 0.6986 0.1430 0.7011 Bcc 0.0194 10.373 3.701 3.460 0.7131 -0.2192 -0.6659 Baa -0.0064 -0.863 -0.308 -0.288 0.2513 0.9656 -0.0673 7 C(13) Bbb -0.0051 -0.687 -0.245 -0.229 -0.0868 0.0917 0.9920 Bcc 0.0116 1.550 0.553 0.517 0.9640 -0.2434 0.1069 Baa -0.0047 -2.528 -0.902 -0.843 -0.2018 0.4374 0.8763 8 H(1) Bbb -0.0042 -2.252 -0.804 -0.751 0.3913 0.8562 -0.3373 Bcc 0.0090 4.781 1.706 1.595 0.8979 -0.2748 0.3440 Baa -0.0015 -0.204 -0.073 -0.068 0.1788 0.5488 0.8166 9 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 0.2053 0.7909 -0.5765 Bcc 0.0027 0.366 0.131 0.122 0.9622 -0.2707 -0.0287 Baa -0.0015 -0.808 -0.288 -0.270 -0.2912 -0.6697 0.6832 10 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 0.4135 0.5559 0.7211 Bcc 0.0030 1.581 0.564 0.527 0.8627 -0.4925 -0.1151 Baa -0.0016 -0.829 -0.296 -0.277 0.3206 -0.2242 0.9203 11 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 0.3069 0.9438 0.1230 Bcc 0.0030 1.614 0.576 0.538 0.8961 -0.2430 -0.3713 Baa -0.0009 -0.116 -0.041 -0.039 0.1459 0.5349 0.8322 12 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 0.1603 0.8173 -0.5535 Bcc 0.0017 0.222 0.079 0.074 0.9762 -0.2142 -0.0335 Baa -0.0008 -0.429 -0.153 -0.143 0.0145 0.7268 0.6867 13 H(1) Bbb -0.0008 -0.422 -0.151 -0.141 0.0283 -0.6868 0.7263 Bcc 0.0016 0.852 0.304 0.284 0.9995 0.0089 -0.0305 Baa -0.0008 -0.426 -0.152 -0.142 -0.1584 0.1207 0.9800 14 H(1) Bbb -0.0008 -0.407 -0.145 -0.136 0.2307 0.9695 -0.0821 Bcc 0.0016 0.834 0.297 0.278 0.9600 -0.2131 0.1815 Baa -0.0005 -0.292 -0.104 -0.097 0.2085 0.5724 0.7930 15 H(1) Bbb -0.0005 -0.283 -0.101 -0.094 0.1461 0.7835 -0.6040 Bcc 0.0011 0.575 0.205 0.192 0.9670 -0.2418 -0.0798 Baa -0.8725 63.130 22.527 21.058 0.6651 -0.0517 0.7449 16 O(17) Bbb -0.7864 56.902 20.304 18.981 0.6429 -0.4679 -0.6065 Bcc 1.6588 -120.033 -42.831 -40.039 0.3799 0.8823 -0.2780 Baa -1.5231 110.209 39.325 36.762 0.8810 -0.2510 0.4011 17 O(17) Bbb -1.4779 106.940 38.159 35.671 -0.2893 0.3852 0.8763 Bcc 3.0010 -217.149 -77.484 -72.433 0.3744 0.8881 -0.2667 Baa -0.0078 0.562 0.200 0.187 0.0340 -0.0559 0.9979 18 O(17) Bbb -0.0067 0.483 0.172 0.161 0.0176 0.9983 0.0554 Bcc 0.0144 -1.044 -0.373 -0.348 0.9993 -0.0157 -0.0349 Baa -0.0039 0.284 0.101 0.095 0.3192 -0.0035 0.9477 19 O(17) Bbb -0.0034 0.249 0.089 0.083 -0.4519 0.8784 0.1555 Bcc 0.0074 -0.533 -0.190 -0.178 0.8330 0.4779 -0.2788 Baa -0.0037 -1.952 -0.696 -0.651 -0.1453 0.6095 0.7793 20 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 0.6447 -0.5392 0.5419 Bcc 0.0068 3.619 1.291 1.207 0.7505 0.5812 -0.3146 --------------------------------------------------------------------------------- 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 --- -5.9549 -3.3249 -0.0005 0.0009 0.0011 5.7079 Low frequencies --- 46.1105 69.8176 80.9193 Diagonal vibrational polarizability: 20.8421213 63.6373138 24.2448432 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 -- 46.1102 69.8137 80.9038 Red. masses -- 5.1901 6.7211 2.6615 Frc consts -- 0.0065 0.0193 0.0103 IR Inten -- 3.7693 0.5969 0.4916 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.23 0.32 -0.13 -0.07 0.24 -0.03 0.00 -0.05 2 6 -0.02 -0.10 0.22 -0.07 0.07 0.18 0.03 -0.01 0.00 3 1 -0.08 0.03 0.30 -0.07 0.20 0.25 0.10 -0.02 -0.01 4 1 -0.02 -0.11 0.20 -0.08 0.10 0.22 0.01 -0.02 0.08 5 6 0.02 -0.10 0.04 0.03 0.06 -0.03 0.02 -0.01 -0.02 6 1 0.06 -0.22 -0.03 0.10 -0.08 -0.11 -0.03 -0.01 -0.02 7 6 0.03 -0.08 0.02 0.04 0.02 -0.02 0.03 0.02 -0.06 8 1 0.08 -0.15 0.00 0.04 -0.05 -0.04 0.05 0.02 -0.06 9 6 0.02 0.02 -0.08 0.00 0.02 -0.09 0.05 0.06 -0.06 10 1 0.08 0.00 -0.15 -0.07 0.02 -0.23 -0.05 0.05 -0.30 11 1 -0.04 0.09 -0.07 0.03 0.16 -0.06 0.19 0.28 -0.02 12 6 0.04 0.04 -0.14 0.01 -0.14 -0.03 0.00 -0.17 0.19 13 1 -0.02 0.06 -0.07 0.07 -0.13 0.14 0.06 -0.14 0.52 14 1 0.12 -0.04 -0.16 0.00 -0.32 -0.07 -0.14 -0.49 0.13 15 1 0.04 0.11 -0.23 -0.01 -0.10 -0.12 0.03 -0.06 0.11 16 8 0.02 0.04 -0.08 0.06 0.28 -0.16 0.04 -0.02 0.02 17 8 0.14 0.20 -0.23 -0.17 -0.39 -0.03 0.04 0.04 0.05 18 8 -0.03 -0.08 0.10 0.09 0.00 0.06 -0.01 0.03 -0.07 19 8 -0.20 0.04 0.14 0.02 0.10 0.10 -0.17 0.06 -0.07 20 1 -0.30 -0.08 0.23 0.02 0.09 0.19 -0.21 0.01 0.02 4 5 6 A A A Frequencies -- 140.6049 170.0979 207.6523 Red. masses -- 3.0470 3.5867 1.3850 Frc consts -- 0.0355 0.0611 0.0352 IR Inten -- 1.8133 0.7390 1.6428 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.10 -0.10 0.13 0.15 -0.13 -0.06 -0.04 -0.03 2 6 -0.01 0.08 -0.12 0.18 0.01 0.01 0.03 -0.04 0.05 3 1 -0.12 0.01 -0.14 0.38 -0.08 -0.05 0.20 -0.01 0.04 4 1 0.01 0.15 -0.22 0.15 -0.09 0.16 -0.01 -0.10 0.21 5 6 0.05 0.05 -0.01 0.01 0.05 0.09 -0.02 -0.02 -0.04 6 1 0.12 0.09 0.01 0.00 0.07 0.10 -0.07 -0.05 -0.06 7 6 0.03 -0.02 0.04 0.00 0.11 0.09 -0.01 0.00 -0.07 8 1 -0.02 0.03 0.05 0.02 0.17 0.11 -0.01 -0.02 -0.08 9 6 0.02 -0.13 0.12 -0.10 -0.02 0.06 0.00 -0.01 -0.04 10 1 0.03 -0.11 0.33 -0.22 0.01 0.12 -0.03 -0.01 -0.02 11 1 -0.03 -0.33 0.08 -0.18 -0.07 0.04 0.05 -0.04 -0.05 12 6 0.04 0.00 -0.01 0.01 -0.20 -0.12 -0.03 -0.02 0.03 13 1 0.09 -0.06 -0.36 0.15 -0.24 -0.15 0.19 -0.12 -0.39 14 1 0.05 0.35 0.07 0.13 -0.22 -0.13 -0.26 0.46 0.14 15 1 0.01 -0.20 0.17 -0.15 -0.31 -0.24 -0.06 -0.39 0.43 16 8 0.06 0.08 -0.02 -0.13 -0.10 0.04 0.01 -0.02 -0.01 17 8 0.01 -0.04 0.02 -0.02 -0.02 -0.14 0.00 0.02 0.03 18 8 0.10 -0.03 0.00 0.06 0.11 0.02 0.00 -0.01 -0.01 19 8 -0.26 0.00 -0.02 -0.01 0.08 0.00 0.03 0.09 0.04 20 1 -0.28 -0.02 0.19 -0.02 0.07 0.01 -0.01 0.04 0.04 7 8 9 A A A Frequencies -- 244.6289 277.9898 280.6250 Red. masses -- 1.1787 1.8409 2.0608 Frc consts -- 0.0416 0.0838 0.0956 IR Inten -- 0.7901 71.4912 1.9399 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.16 -0.40 -0.10 -0.03 -0.09 -0.21 0.10 -0.19 2 6 0.04 0.00 -0.01 -0.02 -0.03 -0.02 -0.07 0.04 -0.04 3 1 0.57 -0.16 -0.15 0.05 -0.05 -0.04 0.01 -0.11 -0.13 4 1 -0.11 -0.03 0.51 -0.05 0.00 0.07 -0.11 0.16 0.07 5 6 0.00 0.01 -0.01 0.02 -0.04 -0.04 0.02 0.00 0.08 6 1 0.00 0.00 -0.01 0.02 -0.07 -0.06 0.07 0.03 0.09 7 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.03 0.00 0.08 8 1 -0.03 -0.03 0.00 -0.07 0.06 0.01 0.10 -0.04 0.07 9 6 -0.01 -0.02 0.01 -0.01 -0.05 0.08 0.03 0.13 -0.05 10 1 0.01 -0.02 0.02 -0.04 -0.03 0.20 0.00 0.12 -0.26 11 1 -0.02 -0.03 0.01 -0.03 -0.18 0.05 0.02 0.34 0.00 12 6 -0.03 0.05 0.01 0.04 -0.04 -0.03 0.06 -0.03 -0.02 13 1 -0.13 0.08 0.10 -0.01 -0.03 0.02 0.32 -0.11 -0.25 14 1 0.01 -0.04 -0.01 0.17 -0.13 -0.06 -0.07 0.21 0.04 15 1 0.02 0.16 -0.05 0.00 0.02 -0.17 -0.03 -0.33 0.18 16 8 0.02 0.05 -0.02 0.07 0.02 -0.03 0.00 0.03 0.03 17 8 0.00 0.01 0.00 0.03 0.00 0.05 0.04 -0.04 -0.05 18 8 0.02 -0.03 0.01 -0.12 0.04 -0.01 -0.09 0.03 0.04 19 8 -0.02 -0.05 0.00 0.05 0.10 0.04 -0.01 -0.13 -0.02 20 1 0.04 0.02 0.05 -0.50 -0.56 -0.41 -0.13 -0.28 -0.24 10 11 12 A A A Frequencies -- 304.7303 318.8868 359.7410 Red. masses -- 1.9743 2.6490 4.8129 Frc consts -- 0.1080 0.1587 0.3670 IR Inten -- 53.9786 5.8131 2.3353 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 0.01 0.53 0.06 0.20 -0.03 -0.01 0.00 2 6 -0.02 0.04 0.01 0.24 -0.01 0.00 0.00 -0.01 0.02 3 1 -0.03 0.01 0.00 0.13 0.11 0.07 0.15 0.06 0.04 4 1 -0.01 0.05 0.00 0.33 -0.27 -0.25 -0.03 -0.14 0.14 5 6 -0.02 0.03 0.05 0.00 0.05 -0.05 -0.09 0.02 -0.09 6 1 -0.06 0.04 0.06 0.02 0.01 -0.07 -0.13 -0.01 -0.09 7 6 0.03 -0.02 -0.02 -0.04 0.00 0.01 0.02 -0.01 -0.05 8 1 0.08 -0.04 -0.02 -0.08 -0.09 -0.01 -0.08 -0.05 -0.06 9 6 0.00 -0.02 -0.06 -0.06 0.03 -0.04 0.21 0.03 0.06 10 1 0.05 -0.03 -0.11 -0.04 0.03 -0.10 0.25 0.02 0.05 11 1 0.03 0.04 -0.05 -0.07 0.10 -0.03 0.27 0.00 0.06 12 6 -0.06 0.06 0.04 -0.08 -0.02 -0.01 0.32 -0.03 0.00 13 1 -0.13 0.08 0.09 -0.02 -0.03 -0.03 0.41 -0.06 -0.05 14 1 -0.14 0.05 0.04 -0.13 0.01 -0.01 0.45 -0.04 -0.01 15 1 0.04 0.14 0.10 -0.08 -0.07 0.03 0.19 -0.12 -0.11 16 8 -0.08 -0.03 0.05 0.03 0.10 -0.06 -0.20 0.00 -0.05 17 8 -0.03 -0.01 -0.05 -0.06 0.06 0.08 -0.25 0.13 0.07 18 8 0.18 -0.04 -0.02 -0.03 -0.03 0.05 0.03 -0.04 0.01 19 8 0.03 0.03 0.01 -0.02 -0.14 0.02 -0.01 -0.04 0.01 20 1 -0.55 -0.66 -0.27 -0.19 -0.35 -0.17 -0.07 -0.11 0.00 13 14 15 A A A Frequencies -- 451.4116 457.4571 595.8915 Red. masses -- 3.5342 4.2276 3.1754 Frc consts -- 0.4243 0.5213 0.6643 IR Inten -- 5.2416 5.1287 16.9340 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.01 0.19 0.33 0.33 -0.05 -0.17 -0.12 -0.06 2 6 0.03 0.25 0.11 0.09 0.02 -0.03 0.01 0.00 0.00 3 1 0.13 0.53 0.24 0.07 -0.19 -0.13 -0.11 -0.08 -0.02 4 1 -0.02 0.20 0.29 0.16 -0.16 -0.23 -0.02 0.29 0.03 5 6 0.04 0.19 -0.12 -0.06 0.02 0.20 0.17 -0.05 0.05 6 1 -0.09 0.28 -0.06 -0.11 0.07 0.23 0.35 -0.08 0.02 7 6 0.00 0.01 -0.11 0.04 -0.10 -0.08 0.18 0.03 0.06 8 1 -0.09 -0.12 -0.15 0.24 -0.08 -0.06 0.40 0.00 0.06 9 6 0.04 -0.08 -0.03 0.10 -0.14 -0.09 0.05 -0.12 -0.13 10 1 0.01 -0.06 0.15 0.15 -0.14 0.03 -0.04 -0.08 0.10 11 1 0.09 -0.27 -0.08 0.14 -0.25 -0.11 -0.01 -0.28 -0.16 12 6 0.01 -0.01 0.00 0.05 -0.01 0.02 -0.07 -0.02 -0.01 13 1 -0.05 0.00 0.03 -0.06 0.01 0.04 -0.24 0.03 0.07 14 1 -0.01 -0.03 0.00 -0.05 0.01 0.03 -0.31 0.01 0.01 15 1 0.07 0.05 0.02 0.17 0.07 0.12 0.17 0.13 0.20 16 8 -0.01 -0.14 0.06 -0.07 0.20 0.15 -0.06 -0.04 -0.10 17 8 0.07 -0.05 -0.04 0.00 -0.03 -0.09 -0.13 0.07 0.05 18 8 -0.13 -0.02 0.04 -0.19 -0.07 -0.08 -0.06 0.11 0.06 19 8 -0.03 -0.08 0.03 0.02 0.09 0.00 -0.01 -0.02 0.00 20 1 -0.03 -0.08 -0.08 0.09 0.16 0.01 0.06 0.05 -0.08 16 17 18 A A A Frequencies -- 640.5041 794.5101 861.2732 Red. masses -- 2.8057 1.6672 2.5906 Frc consts -- 0.6782 0.6200 1.1322 IR Inten -- 2.5730 3.3397 7.1729 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 0.04 -0.04 0.04 -0.04 -0.22 -0.42 -0.02 2 6 0.05 0.12 0.03 0.02 0.04 0.01 0.06 -0.07 -0.03 3 1 0.07 0.19 0.06 -0.04 -0.04 -0.02 -0.15 0.00 0.03 4 1 0.03 0.17 0.10 0.01 0.18 0.00 0.01 0.31 0.04 5 6 0.10 0.01 0.01 0.06 -0.03 0.04 0.18 -0.04 -0.07 6 1 0.36 0.10 0.04 0.11 -0.05 0.03 -0.04 0.01 -0.03 7 6 -0.02 -0.17 0.15 0.02 0.00 -0.03 0.07 0.07 -0.12 8 1 -0.05 0.02 0.20 0.14 -0.02 -0.03 -0.01 0.04 -0.13 9 6 -0.03 -0.02 0.06 -0.04 0.14 0.01 -0.01 0.03 0.09 10 1 0.07 -0.08 -0.46 0.09 0.16 0.51 -0.23 0.06 -0.11 11 1 -0.09 0.51 0.18 -0.17 -0.36 -0.09 0.25 0.19 0.11 12 6 -0.01 0.01 0.00 -0.02 0.04 -0.01 -0.08 -0.02 0.02 13 1 -0.07 0.00 -0.14 0.40 -0.03 0.23 -0.21 -0.02 -0.24 14 1 0.12 0.11 0.01 -0.19 -0.24 -0.06 0.32 0.13 0.03 15 1 -0.05 0.00 -0.05 -0.22 -0.21 -0.02 -0.20 0.03 -0.23 16 8 -0.02 -0.05 -0.06 -0.01 -0.01 -0.02 -0.08 0.09 0.13 17 8 -0.05 0.03 0.03 -0.02 0.01 0.01 -0.03 0.00 -0.03 18 8 -0.06 -0.13 -0.12 -0.01 -0.12 -0.06 -0.01 -0.04 -0.04 19 8 0.03 0.11 -0.05 0.01 0.01 0.02 -0.01 -0.04 0.06 20 1 -0.02 0.06 0.06 -0.02 -0.02 0.08 0.01 -0.02 0.04 19 20 21 A A A Frequencies -- 879.8998 954.2773 956.6734 Red. masses -- 1.9331 2.8387 1.7391 Frc consts -- 0.8818 1.5231 0.9378 IR Inten -- 7.9463 17.0745 11.0793 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.46 -0.12 -0.04 -0.16 0.04 -0.17 -0.04 -0.13 2 6 0.02 0.09 0.08 0.00 -0.03 -0.03 0.10 0.02 0.04 3 1 -0.11 -0.33 -0.13 0.01 0.09 0.04 -0.24 -0.24 -0.06 4 1 0.08 0.26 -0.18 -0.03 -0.07 0.05 0.08 0.58 -0.07 5 6 -0.05 -0.03 0.11 0.00 0.03 -0.01 0.06 -0.06 -0.01 6 1 -0.12 -0.31 -0.03 0.04 0.09 0.02 -0.11 -0.23 -0.08 7 6 0.00 0.09 -0.10 -0.03 0.13 0.06 -0.16 -0.01 -0.01 8 1 0.08 0.09 -0.09 -0.08 0.46 0.15 -0.43 -0.04 -0.03 9 6 -0.01 -0.01 0.03 -0.05 -0.03 -0.04 -0.03 -0.05 -0.05 10 1 -0.17 0.01 -0.12 -0.15 -0.02 -0.08 0.10 -0.07 -0.08 11 1 0.25 0.11 0.04 -0.31 0.05 -0.02 -0.17 -0.02 -0.04 12 6 -0.01 -0.02 0.03 0.12 -0.01 -0.03 0.09 0.02 -0.01 13 1 -0.17 -0.01 -0.18 -0.07 0.05 0.15 0.11 0.03 0.13 14 1 0.29 0.13 0.05 -0.26 0.05 0.01 -0.14 -0.04 -0.01 15 1 -0.05 0.07 -0.14 0.46 0.16 0.31 0.20 0.02 0.16 16 8 0.04 -0.07 -0.10 0.00 0.00 0.00 -0.02 0.02 0.03 17 8 -0.01 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 18 8 0.00 -0.03 -0.04 0.00 -0.02 -0.21 0.02 0.02 0.05 19 8 -0.01 -0.04 0.06 -0.01 -0.08 0.19 0.00 0.02 -0.04 20 1 0.02 -0.01 0.03 0.04 -0.02 0.08 -0.01 0.01 -0.02 22 23 24 A A A Frequencies -- 1016.9765 1047.6629 1083.5469 Red. masses -- 2.3701 2.0072 2.9175 Frc consts -- 1.4442 1.2980 2.0182 IR Inten -- 8.1140 1.8244 21.2666 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.13 -0.02 -0.14 -0.38 0.03 -0.23 -0.39 -0.06 2 6 0.00 0.03 0.02 0.05 -0.05 -0.05 0.05 -0.13 -0.01 3 1 0.01 -0.05 -0.02 -0.07 0.15 0.08 -0.25 -0.18 0.01 4 1 0.01 0.05 -0.03 -0.02 0.11 0.14 -0.01 0.24 0.07 5 6 0.01 -0.04 -0.03 -0.02 0.07 0.11 -0.07 0.21 0.09 6 1 -0.04 -0.09 -0.05 0.25 0.23 0.17 -0.15 0.22 0.10 7 6 -0.03 -0.09 0.01 -0.11 -0.04 -0.02 -0.02 0.14 0.03 8 1 -0.18 0.10 0.05 0.22 -0.12 -0.04 -0.17 0.23 0.06 9 6 0.12 -0.05 0.03 -0.10 -0.05 -0.10 0.16 -0.03 0.04 10 1 0.60 -0.15 -0.13 0.02 -0.07 -0.04 0.35 -0.07 -0.09 11 1 0.14 0.06 0.05 0.17 -0.16 -0.13 0.22 0.08 0.06 12 6 -0.13 0.04 -0.04 0.05 0.06 0.11 -0.09 -0.01 -0.07 13 1 0.25 -0.04 0.04 0.27 -0.01 -0.07 0.00 -0.02 0.02 14 1 -0.13 -0.22 -0.10 0.45 -0.01 0.08 -0.24 -0.11 -0.09 15 1 -0.40 -0.24 -0.14 -0.23 -0.08 -0.20 -0.10 -0.08 0.01 16 8 -0.01 0.01 0.02 0.03 -0.01 -0.04 0.04 -0.03 -0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.03 0.15 -0.10 0.01 0.06 -0.03 -0.03 -0.12 0.03 19 8 -0.02 -0.05 0.12 -0.01 -0.01 0.03 0.01 0.02 -0.05 20 1 0.08 0.06 -0.09 0.02 0.02 -0.07 -0.05 -0.05 0.08 25 26 27 A A A Frequencies -- 1122.8601 1149.7190 1154.0968 Red. masses -- 2.2778 1.7990 2.5019 Frc consts -- 1.6921 1.4011 1.9634 IR Inten -- 13.6468 1.2110 5.2753 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.28 -0.07 0.12 0.23 0.01 0.14 0.08 0.10 2 6 -0.07 -0.10 0.10 -0.07 -0.04 0.05 -0.05 0.07 -0.05 3 1 -0.04 -0.53 -0.14 0.08 -0.23 -0.07 0.22 0.32 0.04 4 1 0.03 -0.21 -0.22 -0.01 -0.24 -0.10 -0.05 -0.23 0.04 5 6 0.10 0.17 -0.07 0.12 0.05 -0.02 0.05 -0.15 0.00 6 1 0.03 0.07 -0.13 0.56 0.12 0.00 0.14 -0.16 -0.01 7 6 0.10 0.01 -0.03 -0.16 0.03 0.03 -0.04 0.22 0.02 8 1 -0.09 0.01 -0.04 -0.25 -0.03 0.01 -0.02 0.45 0.09 9 6 -0.11 -0.09 -0.01 0.07 0.06 -0.07 -0.01 -0.12 -0.07 10 1 -0.02 -0.12 -0.19 0.04 0.08 0.16 0.18 -0.17 -0.22 11 1 -0.29 0.15 0.05 0.35 -0.24 -0.14 0.13 0.03 -0.04 12 6 0.04 0.09 0.04 -0.02 -0.06 0.01 -0.01 0.08 0.03 13 1 0.37 0.03 0.11 -0.23 -0.03 -0.14 0.34 0.00 0.02 14 1 0.09 -0.13 0.00 0.08 0.11 0.03 0.12 -0.14 -0.02 15 1 -0.16 -0.13 -0.02 0.06 0.11 -0.06 -0.23 -0.13 -0.08 16 8 -0.01 -0.02 0.02 -0.03 0.00 0.02 -0.02 0.02 0.02 17 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.01 18 8 -0.03 -0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.09 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 20 1 0.00 0.00 -0.01 -0.02 -0.02 0.02 -0.04 -0.05 0.10 28 29 30 A A A Frequencies -- 1200.8122 1272.5760 1289.9457 Red. masses -- 2.4675 2.5869 2.3406 Frc consts -- 2.0963 2.4683 2.2947 IR Inten -- 0.5312 2.4451 13.1704 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.02 -0.11 0.08 -0.01 0.07 -0.06 0.10 -0.10 2 6 0.05 0.00 0.04 -0.03 0.01 -0.03 0.03 -0.01 0.04 3 1 -0.13 -0.15 -0.03 0.06 0.07 0.00 -0.08 -0.08 0.01 4 1 0.06 0.22 -0.08 -0.04 -0.06 0.06 0.05 0.12 -0.07 5 6 -0.09 0.01 -0.16 0.05 -0.01 0.05 -0.08 -0.01 -0.10 6 1 -0.41 -0.17 -0.24 -0.30 -0.02 0.08 0.42 -0.03 -0.15 7 6 0.05 0.02 0.23 0.06 -0.01 0.02 -0.07 0.03 0.03 8 1 0.22 0.04 0.24 -0.70 0.13 0.03 0.61 -0.04 0.03 9 6 0.02 0.02 -0.14 0.02 0.03 -0.08 -0.03 -0.03 0.05 10 1 0.04 0.04 0.16 0.09 0.03 0.11 -0.11 -0.03 -0.09 11 1 0.06 -0.23 -0.19 -0.32 -0.09 -0.10 0.42 0.02 0.05 12 6 -0.03 -0.01 0.09 -0.02 -0.03 0.07 0.01 0.03 -0.06 13 1 -0.01 -0.05 -0.20 -0.06 -0.04 -0.16 0.09 0.04 0.14 14 1 0.36 0.07 0.08 0.20 0.07 0.07 -0.14 -0.07 -0.06 15 1 -0.15 0.05 -0.18 -0.08 0.07 -0.14 0.06 -0.06 0.12 16 8 -0.03 0.02 0.02 0.19 -0.05 0.08 0.15 -0.03 0.13 17 8 0.05 -0.02 0.01 -0.18 0.04 -0.10 -0.13 0.03 -0.09 18 8 -0.02 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.03 0.12 0.00 0.00 0.04 -0.01 -0.02 0.02 31 32 33 A A A Frequencies -- 1323.6537 1345.1182 1365.3943 Red. masses -- 1.1949 1.3253 1.1935 Frc consts -- 1.2335 1.4128 1.3109 IR Inten -- 0.4140 4.7164 8.6404 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 -0.04 -0.10 0.03 -0.10 0.05 0.17 -0.03 2 6 0.01 -0.01 0.02 0.04 0.00 0.03 -0.01 -0.02 0.05 3 1 -0.02 -0.03 0.01 -0.10 -0.04 0.02 0.07 -0.04 0.02 4 1 0.01 0.09 -0.02 0.06 0.07 -0.05 0.03 0.15 -0.11 5 6 -0.03 0.00 -0.03 -0.09 -0.04 -0.03 0.04 -0.09 -0.04 6 1 0.25 0.06 -0.02 0.38 0.26 0.09 -0.37 0.76 0.40 7 6 -0.01 0.00 -0.07 0.05 -0.06 -0.03 -0.02 0.01 0.01 8 1 0.31 0.35 0.04 -0.28 0.52 0.13 0.12 0.02 0.02 9 6 -0.02 0.04 0.00 0.07 -0.01 -0.03 -0.02 0.00 0.00 10 1 0.59 -0.07 0.01 -0.51 0.10 0.03 0.08 -0.02 -0.02 11 1 -0.47 0.04 0.01 -0.06 -0.02 -0.03 0.11 -0.02 0.00 12 6 0.00 -0.06 0.04 0.00 0.04 0.02 0.00 0.00 -0.01 13 1 -0.16 -0.04 -0.10 0.05 0.02 -0.05 0.02 0.00 0.03 14 1 0.11 0.13 0.07 -0.03 -0.09 -0.02 0.01 0.02 0.00 15 1 0.06 0.10 -0.06 -0.13 -0.06 -0.06 0.04 0.01 0.03 16 8 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 -0.01 0.04 0.01 0.00 0.03 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 -0.11 0.02 0.04 -0.13 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1392.2948 1404.1290 1414.5473 Red. masses -- 1.2561 1.4655 1.3001 Frc consts -- 1.4347 1.7024 1.5327 IR Inten -- 12.4753 11.2855 30.2417 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.05 0.06 0.06 0.03 0.03 -0.13 -0.09 -0.02 2 6 -0.02 0.00 -0.02 -0.02 -0.01 0.00 0.03 0.04 0.01 3 1 0.06 0.00 -0.03 0.09 0.03 0.00 -0.12 -0.12 -0.05 4 1 -0.02 -0.03 0.02 -0.02 0.02 -0.02 0.04 -0.14 0.00 5 6 0.05 0.04 0.01 0.06 0.02 0.00 -0.06 -0.05 -0.01 6 1 -0.31 -0.18 -0.08 -0.20 -0.04 -0.01 0.21 0.13 0.06 7 6 0.00 -0.08 0.00 -0.11 0.03 0.01 0.06 0.07 0.03 8 1 0.06 0.49 0.18 0.36 -0.16 -0.03 -0.24 -0.39 -0.12 9 6 -0.07 0.03 0.00 0.13 -0.03 0.00 -0.02 -0.01 0.00 10 1 0.05 0.01 0.01 -0.35 0.05 0.02 0.15 -0.03 0.03 11 1 0.43 -0.10 -0.04 -0.47 0.10 0.04 0.02 0.05 0.01 12 6 0.02 0.00 -0.02 0.00 0.03 0.03 -0.05 -0.01 -0.02 13 1 -0.02 0.02 0.08 -0.08 0.01 -0.16 0.19 -0.05 0.08 14 1 -0.04 0.04 -0.01 -0.06 -0.15 -0.01 0.20 0.07 0.00 15 1 0.06 -0.01 0.04 -0.15 -0.08 -0.08 0.15 0.12 0.12 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.02 -0.03 0.03 0.02 -0.03 0.00 0.02 -0.04 -0.01 19 8 -0.03 0.01 0.01 -0.02 0.01 0.02 -0.03 0.02 0.03 20 1 0.13 0.21 -0.53 0.11 0.19 -0.49 0.14 0.23 -0.61 37 38 39 A A A Frequencies -- 1418.8017 1427.8715 1491.5286 Red. masses -- 1.2582 1.3047 1.0692 Frc consts -- 1.4923 1.5672 1.4014 IR Inten -- 22.0718 6.2262 5.3173 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.45 -0.13 0.03 0.01 0.01 0.14 -0.02 0.13 2 6 -0.03 -0.13 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 3 1 0.10 0.44 0.26 0.05 0.03 0.01 -0.06 -0.14 -0.07 4 1 -0.09 0.53 0.07 -0.01 0.03 -0.01 -0.06 0.04 0.18 5 6 -0.02 0.02 0.00 0.03 0.02 0.01 0.00 0.00 -0.01 6 1 0.14 -0.07 -0.06 -0.08 -0.06 -0.03 0.01 0.04 0.01 7 6 0.04 0.01 0.01 -0.04 -0.04 -0.02 -0.01 -0.01 -0.01 8 1 -0.15 -0.12 -0.03 0.12 0.17 0.04 0.02 0.05 0.01 9 6 -0.02 0.00 -0.01 0.06 0.00 0.00 -0.02 -0.04 -0.05 10 1 0.02 0.00 0.04 -0.18 0.04 0.03 0.06 0.02 0.63 11 1 0.06 0.04 0.00 -0.13 0.02 0.02 0.13 0.61 0.10 12 6 0.00 0.00 0.00 -0.13 -0.02 -0.04 0.00 0.01 0.00 13 1 0.03 0.00 0.01 0.49 -0.11 0.19 -0.03 -0.01 -0.18 14 1 0.02 0.01 0.00 0.51 0.11 -0.03 0.02 -0.20 -0.04 15 1 0.02 0.01 0.02 0.33 0.25 0.32 0.07 0.00 0.10 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.04 0.06 -0.14 -0.03 -0.06 0.14 -0.01 -0.01 0.04 40 41 42 A A A Frequencies -- 1497.1326 1503.6237 1507.9778 Red. masses -- 1.0627 1.0411 1.0461 Frc consts -- 1.4035 1.3868 1.4015 IR Inten -- 4.4445 7.4949 8.0259 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.32 0.43 -0.02 0.01 -0.03 0.41 0.12 0.23 2 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 3 1 0.56 -0.27 -0.22 -0.02 0.02 0.01 -0.37 -0.26 -0.12 4 1 -0.02 0.41 -0.14 0.01 -0.02 -0.01 -0.18 0.04 0.63 5 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 6 1 0.11 0.00 -0.02 0.01 0.00 0.00 0.01 0.08 0.01 7 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.03 -0.01 -0.04 0.00 0.00 0.03 0.01 0.00 9 6 0.00 0.00 0.01 -0.01 0.03 0.00 0.01 0.01 0.01 10 1 -0.03 0.00 -0.08 0.07 0.01 -0.10 -0.05 0.00 -0.19 11 1 -0.01 -0.07 -0.01 -0.04 -0.13 -0.04 -0.06 -0.17 -0.03 12 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 13 1 0.00 0.01 0.02 -0.40 0.10 -0.08 -0.01 0.01 0.10 14 1 0.02 0.00 0.00 0.41 -0.40 -0.12 0.02 0.08 0.01 15 1 -0.01 -0.02 0.02 0.02 -0.40 0.52 -0.04 -0.04 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.0766 3054.3871 3057.0851 Red. masses -- 1.0574 1.0383 1.0802 Frc consts -- 1.4244 5.7073 5.9482 IR Inten -- 7.0994 26.7333 3.4998 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.04 0.03 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.03 0.01 0.01 0.00 0.00 0.01 -0.01 0.04 -0.08 4 1 0.01 0.00 -0.05 -0.01 0.00 0.00 0.07 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 8 1 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.26 0.87 9 6 0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 10 1 -0.03 0.01 0.19 0.00 0.02 0.00 -0.02 -0.13 0.02 11 1 -0.05 0.18 0.01 0.00 0.01 -0.06 -0.01 0.08 -0.35 12 6 0.02 -0.02 -0.04 -0.04 0.00 -0.03 0.00 0.00 0.00 13 1 -0.23 0.12 0.63 0.08 0.43 -0.06 0.00 -0.03 0.00 14 1 0.19 0.47 0.07 0.02 -0.15 0.71 0.00 0.00 -0.01 15 1 -0.25 -0.36 -0.03 0.37 -0.28 -0.25 -0.04 0.03 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3059.6116 3065.0084 3104.5885 Red. masses -- 1.0385 1.0626 1.1001 Frc consts -- 5.7279 5.8813 6.2471 IR Inten -- 9.7187 21.1899 6.7037 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.22 -0.34 -0.03 0.02 0.03 0.04 -0.04 -0.05 2 6 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 3 1 0.08 -0.31 0.62 -0.01 0.05 -0.10 -0.01 0.04 -0.07 4 1 -0.46 -0.03 -0.14 0.08 0.01 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 6 1 0.00 0.02 -0.04 0.00 0.02 -0.04 0.01 -0.12 0.24 7 6 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.01 8 1 0.00 -0.04 0.15 -0.01 -0.09 0.32 0.01 0.03 -0.11 9 6 0.00 -0.01 0.00 -0.01 -0.04 -0.05 -0.01 -0.06 0.05 10 1 0.02 0.10 -0.01 0.11 0.62 -0.07 0.11 0.67 -0.05 11 1 0.00 -0.01 0.03 0.01 -0.16 0.65 -0.01 0.11 -0.54 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.24 0.03 14 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.04 0.19 15 1 0.00 0.00 0.00 0.07 -0.05 -0.05 -0.11 0.09 0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3112.2785 3125.5688 3142.6768 Red. masses -- 1.0873 1.1014 1.1008 Frc consts -- 6.2051 6.3395 6.4056 IR Inten -- 3.8824 34.5053 14.9204 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.07 -0.11 0.00 0.00 0.00 -0.29 0.24 0.33 2 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 3 1 -0.02 0.07 -0.15 0.00 0.00 0.00 0.08 -0.31 0.58 4 1 -0.15 -0.01 -0.04 0.03 0.00 0.01 0.45 0.03 0.11 5 6 0.00 0.03 -0.07 0.00 0.00 0.00 0.00 0.01 -0.02 6 1 0.05 -0.40 0.81 0.00 0.02 -0.04 0.02 -0.13 0.26 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.04 0.12 0.00 0.01 -0.05 0.00 -0.01 0.03 9 6 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 10 1 -0.03 -0.17 0.01 0.03 0.17 -0.01 0.00 0.02 0.00 11 1 0.00 -0.03 0.15 -0.01 0.06 -0.27 0.00 0.00 0.01 12 6 -0.01 -0.01 0.01 -0.04 0.01 0.08 0.00 0.01 0.00 13 1 0.02 0.09 -0.01 0.02 0.14 0.00 -0.01 -0.05 0.01 14 1 0.00 0.02 -0.09 -0.03 0.13 -0.60 0.00 0.00 0.01 15 1 0.05 -0.04 -0.03 0.50 -0.38 -0.31 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 8 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 1 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 -- 3147.1096 3152.2774 3836.0671 Red. masses -- 1.1021 1.1021 1.0684 Frc consts -- 6.4311 6.4525 9.2633 IR Inten -- 17.4618 9.1815 45.5890 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 -0.05 0.38 -0.32 -0.47 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.09 0.02 0.02 0.00 0.00 0.00 3 1 0.00 -0.02 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 4 1 0.13 0.01 0.04 0.67 0.05 0.20 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.03 0.17 -0.01 -0.01 -0.08 0.01 0.00 0.00 0.00 11 1 0.00 0.02 -0.09 0.00 -0.01 0.03 0.00 0.00 0.00 12 6 0.01 -0.09 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.17 0.81 -0.10 -0.02 -0.11 0.01 0.00 0.00 0.00 14 1 0.00 0.03 -0.20 0.00 0.00 0.03 0.00 0.00 0.00 15 1 -0.31 0.22 0.20 0.04 -0.03 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.05 -0.04 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.77 0.63 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 727.382721660.368602131.13933 X 0.99994 -0.00158 0.01054 Y 0.00156 1.00000 0.00193 Z -0.01054 -0.00191 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11908 0.05217 0.04064 Rotational constants (GHZ): 2.48114 1.08695 0.84684 Zero-point vibrational energy 435995.1 (Joules/Mol) 104.20533 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.34 100.45 116.40 202.30 244.73 (Kelvin) 298.76 351.97 399.96 403.76 438.44 458.81 517.59 649.48 658.18 857.35 921.54 1143.12 1239.18 1265.98 1372.99 1376.44 1463.20 1507.35 1558.98 1615.54 1654.19 1660.49 1727.70 1830.95 1855.94 1904.44 1935.32 1964.50 2003.20 2020.23 2035.22 2041.34 2054.39 2145.97 2154.04 2163.38 2169.64 2175.54 4394.58 4398.46 4402.09 4409.86 4466.80 4477.87 4496.99 4521.61 4527.98 4535.42 5519.24 Zero-point correction= 0.166062 (Hartree/Particle) Thermal correction to Energy= 0.177064 Thermal correction to Enthalpy= 0.178008 Thermal correction to Gibbs Free Energy= 0.128520 Sum of electronic and zero-point Energies= -497.696604 Sum of electronic and thermal Energies= -497.685602 Sum of electronic and thermal Enthalpies= -497.684658 Sum of electronic and thermal Free Energies= -497.734146 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.109 38.339 104.156 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.333 Vibrational 109.332 32.377 32.832 Vibration 1 0.595 1.979 4.978 Vibration 2 0.598 1.969 4.159 Vibration 3 0.600 1.962 3.869 Vibration 4 0.615 1.913 2.796 Vibration 5 0.625 1.879 2.434 Vibration 6 0.641 1.829 2.064 Vibration 7 0.660 1.772 1.769 Vibration 8 0.679 1.714 1.546 Vibration 9 0.680 1.709 1.530 Vibration 10 0.696 1.665 1.391 Vibration 11 0.705 1.637 1.316 Vibration 12 0.734 1.555 1.123 Vibration 13 0.810 1.358 0.792 Vibration 14 0.816 1.344 0.774 Vibration 15 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.767375D-59 -59.114992 -136.117300 Total V=0 0.185333D+18 17.267952 39.760930 Vib (Bot) 0.108285D-72 -72.965431 -168.009114 Vib (Bot) 1 0.448486D+01 0.651749 1.500707 Vib (Bot) 2 0.295426D+01 0.470449 1.083250 Vib (Bot) 3 0.254518D+01 0.405718 0.934201 Vib (Bot) 4 0.144591D+01 0.160142 0.368741 Vib (Bot) 5 0.118473D+01 0.073618 0.169512 Vib (Bot) 6 0.957380D+00 -0.018915 -0.043554 Vib (Bot) 7 0.799840D+00 -0.096997 -0.223344 Vib (Bot) 8 0.692346D+00 -0.159677 -0.367669 Vib (Bot) 9 0.684894D+00 -0.164377 -0.378491 Vib (Bot) 10 0.622411D+00 -0.205923 -0.474155 Vib (Bot) 11 0.589888D+00 -0.229231 -0.527823 Vib (Bot) 12 0.509595D+00 -0.292775 -0.674139 Vib (Bot) 13 0.379456D+00 -0.420839 -0.969018 Vib (Bot) 14 0.372593D+00 -0.428765 -0.987269 Vib (Bot) 15 0.251640D+00 -0.599220 -1.379754 Vib (V=0) 0.261525D+04 3.417513 7.869115 Vib (V=0) 1 0.501265D+01 0.700067 1.611964 Vib (V=0) 2 0.349628D+01 0.543606 1.251699 Vib (V=0) 3 0.309383D+01 0.490496 1.129408 Vib (V=0) 4 0.202992D+01 0.307480 0.707998 Vib (V=0) 5 0.178592D+01 0.251861 0.579931 Vib (V=0) 6 0.158008D+01 0.198680 0.457477 Vib (V=0) 7 0.144326D+01 0.159345 0.366906 Vib (V=0) 8 0.135402D+01 0.131624 0.303075 Vib (V=0) 9 0.134799D+01 0.129685 0.298612 Vib (V=0) 10 0.129837D+01 0.113399 0.261110 Vib (V=0) 11 0.127328D+01 0.104925 0.241599 Vib (V=0) 12 0.121392D+01 0.084191 0.193858 Vib (V=0) 13 0.112768D+01 0.052187 0.120166 Vib (V=0) 14 0.112356D+01 0.050596 0.116501 Vib (V=0) 15 0.105975D+01 0.025204 0.058035 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.574296D+06 5.759136 13.260901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028028 -0.000002018 -0.000012125 2 6 0.000009542 0.000019489 0.000004811 3 1 -0.000002379 -0.000011627 0.000012201 4 1 -0.000017688 0.000011340 -0.000002085 5 6 0.000019705 -0.000008777 -0.000000589 6 1 -0.000000834 -0.000007374 -0.000008897 7 6 0.000018393 -0.000032833 0.000036707 8 1 -0.000002070 -0.000011343 -0.000010903 9 6 -0.000000628 0.000013290 -0.000012337 10 1 -0.000012290 -0.000028158 0.000002642 11 1 0.000007135 0.000001249 -0.000008269 12 6 -0.000014765 0.000001301 -0.000000713 13 1 -0.000000821 0.000009150 -0.000000433 14 1 -0.000000832 0.000001193 0.000017597 15 1 0.000014407 -0.000016478 -0.000011499 16 8 0.000083131 -0.000036366 0.000061753 17 8 -0.000117803 0.000037334 -0.000058045 18 8 -0.000008945 0.000047168 -0.000013733 19 8 0.000048340 -0.000026080 0.000009094 20 1 -0.000049626 0.000039540 -0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117803 RMS 0.000028503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135367 RMS 0.000020152 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 --- 0.00182 0.00227 0.00229 0.00283 0.00342 Eigenvalues --- 0.00924 0.01410 0.03482 0.03602 0.03877 Eigenvalues --- 0.04253 0.04434 0.04536 0.04559 0.04590 Eigenvalues --- 0.05200 0.05594 0.06404 0.06969 0.07284 Eigenvalues --- 0.10746 0.12338 0.12453 0.12929 0.14405 Eigenvalues --- 0.14543 0.16085 0.17016 0.18235 0.18815 Eigenvalues --- 0.19644 0.20471 0.21367 0.24691 0.28468 Eigenvalues --- 0.28797 0.30083 0.31326 0.31780 0.32609 Eigenvalues --- 0.33566 0.33766 0.33968 0.34141 0.34367 Eigenvalues --- 0.34423 0.34705 0.34861 0.35003 0.35073 Eigenvalues --- 0.35191 0.45385 0.52762 0.54053 Angle between quadratic step and forces= 79.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055257 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.00002 0.00000 -0.00006 -0.00006 2.05660 R2 2.06087 -0.00002 0.00000 -0.00005 -0.00005 2.06082 R3 2.05658 -0.00002 0.00000 -0.00005 -0.00005 2.05653 R4 2.86086 0.00002 0.00000 0.00004 0.00004 2.86090 R5 2.05817 0.00000 0.00000 -0.00001 -0.00001 2.05816 R6 2.87783 0.00000 0.00000 -0.00001 -0.00001 2.87781 R7 2.75595 -0.00003 0.00000 -0.00002 -0.00002 2.75593 R8 2.06853 0.00001 0.00000 0.00004 0.00004 2.06857 R9 2.88277 -0.00001 0.00000 -0.00002 -0.00002 2.88275 R10 2.68460 -0.00006 0.00000 -0.00016 -0.00016 2.68443 R11 2.06124 -0.00003 0.00000 -0.00008 -0.00008 2.06116 R12 2.06267 -0.00001 0.00000 -0.00002 -0.00002 2.06265 R13 2.87669 0.00000 0.00000 0.00001 0.00001 2.87669 R14 2.05613 -0.00001 0.00000 -0.00003 -0.00003 2.05610 R15 2.06205 -0.00002 0.00000 -0.00004 -0.00004 2.06200 R16 2.05845 -0.00003 0.00000 -0.00007 -0.00007 2.05838 R17 2.45607 -0.00014 0.00000 -0.00026 -0.00026 2.45580 R18 2.69932 0.00000 0.00000 0.00005 0.00005 2.69937 R19 1.81864 -0.00006 0.00000 -0.00013 -0.00013 1.81851 A1 1.89898 0.00000 0.00000 0.00000 0.00000 1.89897 A2 1.88771 -0.00002 0.00000 -0.00014 -0.00014 1.88757 A3 1.92729 0.00002 0.00000 0.00009 0.00009 1.92737 A4 1.90128 0.00000 0.00000 0.00002 0.00002 1.90130 A5 1.93976 -0.00001 0.00000 -0.00007 -0.00007 1.93969 A6 1.90790 0.00002 0.00000 0.00010 0.00010 1.90801 A7 1.93534 0.00000 0.00000 0.00013 0.00013 1.93547 A8 2.00320 0.00002 0.00000 -0.00006 -0.00006 2.00314 A9 1.89989 0.00000 0.00000 0.00011 0.00011 1.90000 A10 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A11 1.85408 0.00000 0.00000 -0.00005 -0.00005 1.85403 A12 1.84127 -0.00002 0.00000 -0.00015 -0.00015 1.84112 A13 1.89764 -0.00001 0.00000 -0.00003 -0.00003 1.89760 A14 1.97005 0.00003 0.00000 0.00013 0.00013 1.97018 A15 1.94261 0.00001 0.00000 0.00010 0.00010 1.94271 A16 1.91132 0.00000 0.00000 0.00004 0.00004 1.91136 A17 1.76564 0.00000 0.00000 -0.00010 -0.00010 1.76553 A18 1.96451 -0.00004 0.00000 -0.00016 -0.00016 1.96435 A19 1.88633 0.00001 0.00000 0.00013 0.00013 1.88646 A20 1.90467 -0.00001 0.00000 -0.00010 -0.00010 1.90457 A21 1.96646 -0.00001 0.00000 -0.00003 -0.00003 1.96643 A22 1.86690 0.00000 0.00000 -0.00001 -0.00001 1.86689 A23 1.91369 0.00000 0.00000 -0.00001 -0.00001 1.91368 A24 1.92280 0.00001 0.00000 0.00003 0.00003 1.92282 A25 1.93854 0.00000 0.00000 0.00003 0.00003 1.93857 A26 1.93830 0.00000 0.00000 -0.00003 -0.00003 1.93827 A27 1.92795 0.00001 0.00000 0.00003 0.00003 1.92797 A28 1.88240 0.00000 0.00000 0.00003 0.00003 1.88243 A29 1.89045 0.00000 0.00000 -0.00003 -0.00003 1.89041 A30 1.88433 0.00000 0.00000 -0.00003 -0.00003 1.88430 A31 1.95327 -0.00003 0.00000 -0.00005 -0.00005 1.95322 A32 1.89732 -0.00003 0.00000 -0.00010 -0.00010 1.89723 A33 1.75876 -0.00001 0.00000 -0.00010 -0.00010 1.75866 D1 -0.95955 0.00000 0.00000 0.00067 0.00067 -0.95888 D2 1.23155 0.00001 0.00000 0.00074 0.00074 1.23230 D3 -2.99315 0.00000 0.00000 0.00060 0.00060 -2.99255 D4 -3.06874 0.00000 0.00000 0.00067 0.00067 -3.06807 D5 -0.87764 0.00001 0.00000 0.00074 0.00074 -0.87690 D6 1.18084 0.00000 0.00000 0.00059 0.00059 1.18143 D7 1.11521 0.00000 0.00000 0.00062 0.00062 1.11582 D8 -2.97688 0.00001 0.00000 0.00069 0.00069 -2.97619 D9 -0.91839 0.00000 0.00000 0.00054 0.00054 -0.91785 D10 1.14422 0.00000 0.00000 -0.00032 -0.00032 1.14390 D11 -0.98020 -0.00001 0.00000 -0.00043 -0.00043 -0.98064 D12 3.07432 0.00000 0.00000 -0.00041 -0.00041 3.07391 D13 -2.94075 0.00001 0.00000 -0.00018 -0.00018 -2.94094 D14 1.21801 0.00000 0.00000 -0.00030 -0.00030 1.21771 D15 -1.01066 0.00001 0.00000 -0.00027 -0.00027 -1.01093 D16 -0.94711 0.00000 0.00000 -0.00032 -0.00032 -0.94744 D17 -3.07153 -0.00002 0.00000 -0.00044 -0.00044 -3.07197 D18 0.98299 0.00000 0.00000 -0.00042 -0.00042 0.98257 D19 1.37124 -0.00001 0.00000 -0.00177 -0.00177 1.36947 D20 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1.09515 0.00000 0.00000 -0.00059 -0.00059 1.09456 D39 -0.99511 0.00000 0.00000 -0.00055 -0.00055 -0.99566 D40 -1.04306 0.00000 0.00000 -0.00055 -0.00055 -1.04361 D41 -3.13790 0.00000 0.00000 -0.00060 -0.00060 -3.13850 D42 1.05503 0.00000 0.00000 -0.00056 -0.00056 1.05447 D43 -2.04533 -0.00001 0.00000 -0.00102 -0.00102 -2.04635 Item Value Threshold Converged? 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 2 days 16 hours 17 minutes 24.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 01:50:14 2017.