Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224599/Gau-91777.inp" -scrdir="/scratch/7224599/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 91783. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r062.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 -0.55909 2.27123 -1.11746 6 -1.40845 1.83245 -0.58377 1 -1.57205 2.39852 0.34054 1 -2.29497 1.94011 -1.21686 6 -1.14401 0.35784 -0.28535 1 -0.97136 -0.18951 -1.22086 6 0.0079 0.10048 0.6971 1 0.04315 -0.96927 0.92483 1 -0.21127 0.62798 1.63515 6 1.38986 0.54703 0.22201 1 1.39292 1.60586 -0.05689 6 2.50541 0.25985 1.21814 1 2.55031 -0.80832 1.44986 1 2.3204 0.81133 2.14668 1 3.47417 0.57528 0.8167 8 -2.38432 -0.1056 0.28285 8 -2.30256 -1.55371 0.43201 1 -2.9709 -1.83213 -0.22021 8 1.71505 -0.0751 -1.08626 8 1.80865 -1.39271 -1.01489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0947 estimate D2E/DX2 ! ! R4 R(2,5) 1.5276 estimate D2E/DX2 ! ! R5 R(5,6) 1.0975 estimate D2E/DX2 ! ! R6 R(5,7) 1.5357 estimate D2E/DX2 ! ! R7 R(5,16) 1.4408 estimate D2E/DX2 ! ! R8 R(7,8) 1.0943 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(7,10) 1.528 estimate D2E/DX2 ! ! R11 R(10,11) 1.0949 estimate D2E/DX2 ! ! R12 R(10,12) 1.5229 estimate D2E/DX2 ! ! R13 R(10,19) 1.4847 estimate D2E/DX2 ! ! R14 R(12,13) 1.0939 estimate D2E/DX2 ! ! R15 R(12,14) 1.0957 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.4581 estimate D2E/DX2 ! ! R18 R(17,18) 0.9745 estimate D2E/DX2 ! ! R19 R(19,20) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6538 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.874 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3528 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4217 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0769 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3721 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0069 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.6204 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.7994 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.1039 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.1283 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.8474 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.731 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.435 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.4999 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.3496 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7389 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.7985 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.3654 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.8292 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.4623 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.2995 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.3778 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.6891 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.6561 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6164 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.7276 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.5957 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.8202 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.3645 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.1513 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.1853 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6633 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.779 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 65.9181 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -174.2719 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.348 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -54.6509 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 65.1591 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.3618 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -174.9411 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -55.1311 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 173.9443 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 57.5248 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -63.5376 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -61.4098 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -177.8293 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 61.1083 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 57.5618 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -58.8577 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -179.9201 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 172.1338 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 55.3185 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -64.8597 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 55.1963 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -179.3515 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -55.4397 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 177.7102 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -56.8376 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 67.0743 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -66.2095 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 59.2427 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -176.8454 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.7615 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -61.9845 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 178.5109 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -176.2226 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 64.0314 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -55.4732 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -66.5674 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 173.6865 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 54.1819 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -64.0318 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 178.3452 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 62.233 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -112.8556 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 -0.559087 2.271233 -1.117461 2 6 0 -1.408449 1.832451 -0.583768 3 1 0 -1.572050 2.398524 0.340537 4 1 0 -2.294975 1.940112 -1.216860 5 6 0 -1.144014 0.357843 -0.285345 6 1 0 -0.971358 -0.189509 -1.220860 7 6 0 0.007900 0.100482 0.697097 8 1 0 0.043147 -0.969273 0.924829 9 1 0 -0.211271 0.627978 1.635147 10 6 0 1.389861 0.547033 0.222013 11 1 0 1.392917 1.605855 -0.056893 12 6 0 2.505406 0.259849 1.218143 13 1 0 2.550312 -0.808319 1.449857 14 1 0 2.320402 0.811326 2.146681 15 1 0 3.474171 0.575280 0.816702 16 8 0 -2.384322 -0.105602 0.282851 17 8 0 -2.302563 -1.553714 0.432007 18 1 0 -2.970896 -1.832126 -0.220211 19 8 0 1.715048 -0.075098 -1.086261 20 8 0 1.808645 -1.392714 -1.014885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094885 0.000000 3 H 1.779903 1.096149 0.000000 4 H 1.769980 1.094680 1.777146 0.000000 5 C 2.166937 1.527564 2.176998 2.167027 0.000000 6 H 2.497180 2.164545 3.081673 2.507442 1.097539 7 C 2.885525 2.578057 2.811472 3.514357 1.535686 8 H 3.877436 3.497521 3.780518 4.303274 2.152930 9 H 3.224611 2.794204 2.581195 3.767952 2.152039 10 C 2.926680 3.183099 3.494994 4.193929 2.591086 11 H 2.319020 2.859475 3.094722 3.880438 2.836502 12 C 4.346473 4.586744 4.687192 5.638810 3.948208 13 H 5.073768 5.175044 5.339317 6.175926 4.244868 14 H 4.591014 4.733115 4.575209 5.821449 4.257062 15 H 4.783766 5.232760 5.386585 6.267470 4.752833 16 O 3.307824 2.336537 2.633203 2.538122 1.440830 17 O 4.480042 3.646553 4.020224 3.863372 2.347526 18 H 4.843494 4.000317 4.491059 3.959793 2.852666 19 O 3.267711 3.694249 4.354259 4.489812 3.000523 20 O 4.363621 4.575723 5.257352 5.290389 3.509255 6 7 8 9 10 6 H 0.000000 7 C 2.172924 0.000000 8 H 2.498246 1.094294 0.000000 9 H 3.066397 1.098283 1.766491 0.000000 10 C 2.863517 1.528047 2.146339 2.137083 0.000000 11 H 3.188722 2.180119 3.068704 2.528371 1.094944 12 C 4.270661 2.556252 2.767579 2.773039 1.522889 13 H 4.462938 2.802932 2.566600 3.118272 2.165924 14 H 4.814321 2.820329 3.138367 2.589334 2.154090 15 H 4.949676 3.500682 3.764208 3.775594 2.167672 16 O 2.065104 2.436554 2.655310 2.662517 3.830678 17 O 2.522921 2.853923 2.467144 3.252818 4.253379 18 H 2.774462 3.667377 3.337677 4.136423 4.987200 19 O 2.692208 2.474985 2.763926 3.407504 1.484714 20 O 3.036206 2.898827 2.656836 3.896912 2.338357 11 12 13 14 15 11 H 0.000000 12 C 2.162193 0.000000 13 H 3.072148 1.093934 0.000000 14 H 2.519374 1.095690 1.778109 0.000000 15 H 2.481304 1.095060 1.780097 1.776442 0.000000 16 O 4.160775 4.991770 5.119212 5.142864 5.922038 17 O 4.886560 5.198422 5.014183 5.468576 6.168570 18 H 5.557810 6.036150 5.858417 6.370859 6.957707 19 O 1.997241 2.459092 2.768966 3.406481 2.671848 20 O 3.175216 2.864063 2.639421 3.887826 3.162545 16 17 18 19 20 16 O 0.000000 17 O 1.458067 0.000000 18 H 1.891567 0.974459 0.000000 19 O 4.322063 4.542317 5.078904 0.000000 20 O 4.574030 4.361359 4.865039 1.322863 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 -0.559087 2.271233 -1.117461 2 6 0 -1.408449 1.832451 -0.583768 3 1 0 -1.572050 2.398524 0.340537 4 1 0 -2.294975 1.940112 -1.216860 5 6 0 -1.144014 0.357843 -0.285345 6 1 0 -0.971358 -0.189509 -1.220860 7 6 0 0.007900 0.100482 0.697097 8 1 0 0.043147 -0.969273 0.924829 9 1 0 -0.211271 0.627978 1.635147 10 6 0 1.389861 0.547033 0.222013 11 1 0 1.392917 1.605855 -0.056893 12 6 0 2.505406 0.259849 1.218143 13 1 0 2.550312 -0.808319 1.449857 14 1 0 2.320402 0.811326 2.146681 15 1 0 3.474171 0.575280 0.816702 16 8 0 -2.384322 -0.105602 0.282851 17 8 0 -2.302563 -1.553714 0.432007 18 1 0 -2.970896 -1.832126 -0.220211 19 8 0 1.715048 -0.075098 -1.086261 20 8 0 1.808645 -1.392714 -1.014885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2628362 0.9335253 0.8454974 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.3532042741 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.3412481050 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-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) = -497.862965953 A.U. after 19 cycles NFock= 19 Conv=0.82D-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 -- -19.37031 -19.32406 -19.31625 -19.31305 -10.36553 Alpha occ. eigenvalues -- -10.35265 -10.29722 -10.29395 -10.29176 -1.29034 Alpha occ. eigenvalues -- -1.22190 -1.02351 -0.98758 -0.88937 -0.85179 Alpha occ. eigenvalues -- -0.80286 -0.71576 -0.68189 -0.62377 -0.61342 Alpha occ. eigenvalues -- -0.60594 -0.58371 -0.56553 -0.55675 -0.52301 Alpha occ. eigenvalues -- -0.50636 -0.49139 -0.48690 -0.48388 -0.47925 Alpha occ. eigenvalues -- -0.45386 -0.44123 -0.42787 -0.39512 -0.37042 Alpha occ. eigenvalues -- -0.36850 -0.35677 Alpha virt. eigenvalues -- 0.02848 0.03298 0.03661 0.04270 0.05104 Alpha virt. eigenvalues -- 0.05702 0.05810 0.06612 0.06874 0.07837 Alpha virt. eigenvalues -- 0.08081 0.09159 0.10272 0.10562 0.11072 Alpha virt. eigenvalues -- 0.11281 0.12119 0.12288 0.12640 0.12949 Alpha virt. eigenvalues -- 0.13734 0.14176 0.14571 0.14631 0.15292 Alpha virt. eigenvalues -- 0.15642 0.16163 0.16440 0.17084 0.17167 Alpha virt. eigenvalues -- 0.17454 0.18963 0.19056 0.19903 0.20252 Alpha virt. eigenvalues -- 0.21269 0.21696 0.22230 0.22441 0.23080 Alpha virt. eigenvalues -- 0.23348 0.24054 0.24782 0.25124 0.25489 Alpha virt. eigenvalues -- 0.26033 0.26133 0.26450 0.27346 0.27911 Alpha virt. eigenvalues -- 0.28579 0.28785 0.29391 0.29604 0.30251 Alpha virt. eigenvalues -- 0.30899 0.31378 0.31666 0.31835 0.32581 Alpha virt. eigenvalues -- 0.32983 0.33592 0.34040 0.34705 0.35528 Alpha virt. eigenvalues -- 0.36128 0.36395 0.37136 0.37461 0.37560 Alpha virt. eigenvalues -- 0.38146 0.38938 0.39632 0.40028 0.40214 Alpha virt. eigenvalues -- 0.40533 0.41087 0.41736 0.41835 0.42004 Alpha virt. eigenvalues -- 0.42865 0.43074 0.43533 0.44212 0.44457 Alpha virt. eigenvalues -- 0.44630 0.45191 0.45534 0.46399 0.46631 Alpha virt. eigenvalues -- 0.47137 0.47307 0.48025 0.49377 0.49729 Alpha virt. eigenvalues -- 0.49978 0.50592 0.51166 0.52202 0.52243 Alpha virt. eigenvalues -- 0.52658 0.53488 0.54246 0.55415 0.55842 Alpha virt. eigenvalues -- 0.56556 0.57042 0.57484 0.57660 0.58449 Alpha virt. eigenvalues -- 0.58974 0.59605 0.59977 0.60227 0.61177 Alpha virt. eigenvalues -- 0.61851 0.62648 0.63323 0.65150 0.65476 Alpha virt. eigenvalues -- 0.66289 0.66562 0.67120 0.69083 0.69423 Alpha virt. eigenvalues -- 0.70602 0.70961 0.71290 0.72306 0.73114 Alpha virt. eigenvalues -- 0.73591 0.74553 0.74875 0.76171 0.76506 Alpha virt. eigenvalues -- 0.77058 0.77648 0.78108 0.78611 0.79611 Alpha virt. eigenvalues -- 0.80422 0.80529 0.81087 0.82629 0.83137 Alpha virt. eigenvalues -- 0.83696 0.83932 0.84598 0.85814 0.86089 Alpha virt. eigenvalues -- 0.86164 0.86763 0.87842 0.88342 0.88473 Alpha virt. eigenvalues -- 0.88805 0.89560 0.90061 0.90327 0.91236 Alpha virt. eigenvalues -- 0.91811 0.92805 0.93533 0.94028 0.94370 Alpha virt. eigenvalues -- 0.95014 0.95984 0.96694 0.97328 0.97588 Alpha virt. eigenvalues -- 0.97855 0.98897 0.99286 0.99651 1.01062 Alpha virt. eigenvalues -- 1.02012 1.02298 1.02783 1.03553 1.04069 Alpha virt. eigenvalues -- 1.04208 1.04913 1.05763 1.06432 1.07378 Alpha virt. eigenvalues -- 1.07650 1.07720 1.09337 1.10360 1.10649 Alpha virt. eigenvalues -- 1.10877 1.11728 1.12807 1.13616 1.14292 Alpha virt. eigenvalues -- 1.14891 1.15689 1.16648 1.17332 1.17450 Alpha virt. eigenvalues -- 1.18180 1.19032 1.19387 1.20110 1.21714 Alpha virt. eigenvalues -- 1.22489 1.22565 1.24311 1.25380 1.25650 Alpha virt. eigenvalues -- 1.26491 1.27031 1.27368 1.29026 1.29908 Alpha virt. eigenvalues -- 1.29965 1.30869 1.31973 1.32807 1.33757 Alpha virt. eigenvalues -- 1.34631 1.35155 1.35968 1.36162 1.36847 Alpha virt. eigenvalues -- 1.37250 1.39128 1.39889 1.41269 1.41921 Alpha virt. eigenvalues -- 1.42356 1.43677 1.44367 1.45320 1.45936 Alpha virt. eigenvalues -- 1.46907 1.47561 1.48236 1.48773 1.49949 Alpha virt. eigenvalues -- 1.50573 1.50853 1.51907 1.53215 1.54145 Alpha virt. eigenvalues -- 1.55383 1.56286 1.56548 1.57562 1.57756 Alpha virt. eigenvalues -- 1.58685 1.58814 1.59037 1.59721 1.60703 Alpha virt. eigenvalues -- 1.61831 1.62157 1.62610 1.63267 1.64261 Alpha virt. eigenvalues -- 1.65278 1.65861 1.66349 1.66816 1.67718 Alpha virt. eigenvalues -- 1.68841 1.70321 1.71039 1.71568 1.72286 Alpha virt. eigenvalues -- 1.72921 1.73543 1.75086 1.75200 1.76146 Alpha virt. eigenvalues -- 1.76328 1.78169 1.78861 1.79447 1.80252 Alpha virt. eigenvalues -- 1.80883 1.81195 1.81610 1.83375 1.84531 Alpha virt. eigenvalues -- 1.86237 1.86564 1.86751 1.87405 1.88987 Alpha virt. eigenvalues -- 1.89808 1.91096 1.91611 1.91764 1.92898 Alpha virt. eigenvalues -- 1.95219 1.95854 1.96683 1.97307 1.98415 Alpha virt. eigenvalues -- 2.00603 2.01550 2.03282 2.03714 2.05110 Alpha virt. eigenvalues -- 2.05620 2.06476 2.08205 2.08545 2.10186 Alpha virt. eigenvalues -- 2.10779 2.11841 2.12163 2.13342 2.13909 Alpha virt. eigenvalues -- 2.14520 2.15626 2.16188 2.16693 2.17411 Alpha virt. eigenvalues -- 2.18881 2.19333 2.21800 2.22461 2.24504 Alpha virt. eigenvalues -- 2.25009 2.25560 2.26764 2.28250 2.29336 Alpha virt. eigenvalues -- 2.30771 2.32130 2.32769 2.34422 2.34703 Alpha virt. eigenvalues -- 2.36845 2.37262 2.38290 2.39629 2.40087 Alpha virt. eigenvalues -- 2.40406 2.42958 2.44800 2.46018 2.47001 Alpha virt. eigenvalues -- 2.49144 2.50273 2.51459 2.54026 2.55879 Alpha virt. eigenvalues -- 2.56304 2.58894 2.59543 2.59934 2.61798 Alpha virt. eigenvalues -- 2.65023 2.65685 2.67071 2.70131 2.70758 Alpha virt. eigenvalues -- 2.72684 2.73993 2.76169 2.76309 2.78151 Alpha virt. eigenvalues -- 2.79030 2.80696 2.82144 2.86026 2.89844 Alpha virt. eigenvalues -- 2.91809 2.92058 2.94415 2.96358 2.98507 Alpha virt. eigenvalues -- 2.99337 3.02016 3.05042 3.05378 3.06772 Alpha virt. eigenvalues -- 3.08615 3.13186 3.15337 3.16191 3.19411 Alpha virt. eigenvalues -- 3.19934 3.21091 3.24812 3.25536 3.26409 Alpha virt. eigenvalues -- 3.27885 3.29174 3.30899 3.31888 3.33379 Alpha virt. eigenvalues -- 3.35430 3.36365 3.39227 3.41054 3.41609 Alpha virt. eigenvalues -- 3.43418 3.44290 3.44669 3.47232 3.47255 Alpha virt. eigenvalues -- 3.48070 3.50134 3.51782 3.51840 3.52299 Alpha virt. eigenvalues -- 3.55305 3.55868 3.58521 3.59390 3.60655 Alpha virt. eigenvalues -- 3.61781 3.63599 3.64602 3.66063 3.66856 Alpha virt. eigenvalues -- 3.68029 3.68518 3.70071 3.71421 3.72122 Alpha virt. eigenvalues -- 3.73179 3.74141 3.75554 3.75978 3.77812 Alpha virt. eigenvalues -- 3.79048 3.80815 3.82697 3.83844 3.84629 Alpha virt. eigenvalues -- 3.87355 3.88419 3.89433 3.91503 3.92938 Alpha virt. eigenvalues -- 3.93701 3.94303 3.95749 3.98244 3.99189 Alpha virt. eigenvalues -- 4.00138 4.01158 4.02165 4.03052 4.04137 Alpha virt. eigenvalues -- 4.06154 4.07030 4.07365 4.09983 4.10438 Alpha virt. eigenvalues -- 4.11509 4.12318 4.14161 4.15856 4.16990 Alpha virt. eigenvalues -- 4.17614 4.19486 4.21998 4.23515 4.24555 Alpha virt. eigenvalues -- 4.26839 4.28171 4.29362 4.31175 4.34574 Alpha virt. eigenvalues -- 4.35666 4.36401 4.37489 4.38777 4.41699 Alpha virt. eigenvalues -- 4.42239 4.42981 4.46469 4.47896 4.49081 Alpha virt. eigenvalues -- 4.50859 4.51370 4.51866 4.53691 4.55808 Alpha virt. eigenvalues -- 4.56444 4.58307 4.59072 4.60186 4.61940 Alpha virt. eigenvalues -- 4.62752 4.64055 4.65718 4.67542 4.68336 Alpha virt. eigenvalues -- 4.71992 4.72524 4.72843 4.76121 4.76940 Alpha virt. eigenvalues -- 4.79307 4.81412 4.82241 4.84737 4.87737 Alpha virt. eigenvalues -- 4.89175 4.90493 4.91734 4.93877 4.96291 Alpha virt. eigenvalues -- 4.96894 4.99060 4.99316 5.01053 5.02170 Alpha virt. eigenvalues -- 5.03833 5.05576 5.08347 5.08551 5.11312 Alpha virt. eigenvalues -- 5.11726 5.14914 5.15248 5.16103 5.17595 Alpha virt. eigenvalues -- 5.18650 5.19839 5.22606 5.24169 5.25692 Alpha virt. eigenvalues -- 5.26130 5.27891 5.29008 5.31454 5.34040 Alpha virt. eigenvalues -- 5.34908 5.36862 5.39651 5.41412 5.45342 Alpha virt. eigenvalues -- 5.47618 5.50536 5.52283 5.54022 5.56729 Alpha virt. eigenvalues -- 5.56786 5.60493 5.63010 5.64380 5.66431 Alpha virt. eigenvalues -- 5.72515 5.79137 5.81665 5.82455 5.85150 Alpha virt. eigenvalues -- 5.86154 5.89186 5.91156 5.93739 5.97319 Alpha virt. eigenvalues -- 5.98214 6.00515 6.02214 6.05333 6.06130 Alpha virt. eigenvalues -- 6.12987 6.20013 6.25492 6.26923 6.28897 Alpha virt. eigenvalues -- 6.30109 6.31297 6.35044 6.36610 6.42478 Alpha virt. eigenvalues -- 6.44217 6.48277 6.50981 6.52075 6.53883 Alpha virt. eigenvalues -- 6.55298 6.58845 6.59015 6.60784 6.64465 Alpha virt. eigenvalues -- 6.65969 6.67101 6.70056 6.71695 6.74850 Alpha virt. eigenvalues -- 6.78427 6.80800 6.82389 6.85334 6.87322 Alpha virt. eigenvalues -- 6.88789 6.93734 6.94926 6.97949 6.98291 Alpha virt. eigenvalues -- 6.99441 7.06972 7.07994 7.11980 7.14004 Alpha virt. eigenvalues -- 7.17617 7.19971 7.20799 7.26157 7.30227 Alpha virt. eigenvalues -- 7.36590 7.43188 7.46538 7.55946 7.67512 Alpha virt. eigenvalues -- 7.75472 7.80180 7.91793 8.15018 8.25883 Alpha virt. eigenvalues -- 8.32910 13.23721 14.57903 15.15153 15.32110 Alpha virt. eigenvalues -- 17.16864 17.32699 17.38142 17.98948 19.00844 Beta occ. eigenvalues -- -19.36160 -19.31624 -19.31305 -19.30703 -10.36586 Beta occ. eigenvalues -- -10.35267 -10.29702 -10.29376 -10.29175 -1.26162 Beta occ. eigenvalues -- -1.22188 -1.02331 -0.96085 -0.87752 -0.84748 Beta occ. eigenvalues -- -0.80218 -0.71150 -0.67646 -0.62256 -0.60963 Beta occ. eigenvalues -- -0.59271 -0.56689 -0.55117 -0.53688 -0.51697 Beta occ. eigenvalues -- -0.50392 -0.48879 -0.48484 -0.47989 -0.45874 Beta occ. eigenvalues -- -0.44452 -0.43736 -0.42727 -0.39347 -0.35890 Beta occ. eigenvalues -- -0.34945 Beta virt. eigenvalues -- -0.03452 0.02848 0.03307 0.03676 0.04272 Beta virt. eigenvalues -- 0.05132 0.05705 0.05820 0.06608 0.06897 Beta virt. eigenvalues -- 0.07851 0.08115 0.09188 0.10325 0.10589 Beta virt. eigenvalues -- 0.11100 0.11334 0.12166 0.12313 0.12663 Beta virt. eigenvalues -- 0.13002 0.13752 0.14258 0.14600 0.14732 Beta virt. eigenvalues -- 0.15418 0.15656 0.16204 0.16558 0.17116 Beta virt. eigenvalues -- 0.17415 0.17496 0.18973 0.19185 0.19922 Beta virt. eigenvalues -- 0.20374 0.21338 0.21747 0.22344 0.22556 Beta virt. eigenvalues -- 0.23162 0.23736 0.24466 0.24866 0.25139 Beta virt. eigenvalues -- 0.25619 0.26077 0.26249 0.26554 0.27433 Beta virt. eigenvalues -- 0.27934 0.28726 0.28910 0.29465 0.29667 Beta virt. eigenvalues -- 0.30353 0.30972 0.31414 0.31673 0.31846 Beta virt. eigenvalues -- 0.32630 0.32988 0.33640 0.34069 0.34718 Beta virt. eigenvalues -- 0.35575 0.36136 0.36419 0.37156 0.37483 Beta virt. eigenvalues -- 0.37613 0.38179 0.38985 0.39642 0.40043 Beta virt. eigenvalues -- 0.40237 0.40563 0.41122 0.41775 0.41837 Beta virt. eigenvalues -- 0.42026 0.42896 0.43100 0.43564 0.44239 Beta virt. eigenvalues -- 0.44459 0.44640 0.45185 0.45562 0.46433 Beta virt. eigenvalues -- 0.46626 0.47191 0.47348 0.48038 0.49387 Beta virt. eigenvalues -- 0.49751 0.49997 0.50620 0.51185 0.52223 Beta virt. eigenvalues -- 0.52290 0.52672 0.53529 0.54254 0.55441 Beta virt. eigenvalues -- 0.55855 0.56571 0.57111 0.57557 0.57686 Beta virt. eigenvalues -- 0.58559 0.58984 0.59650 0.59978 0.60241 Beta virt. eigenvalues -- 0.61180 0.61868 0.62672 0.63350 0.65286 Beta virt. eigenvalues -- 0.65550 0.66309 0.66599 0.67172 0.69152 Beta virt. eigenvalues -- 0.69560 0.70663 0.70989 0.71426 0.72368 Beta virt. eigenvalues -- 0.73140 0.73653 0.74576 0.74962 0.76208 Beta virt. eigenvalues -- 0.76602 0.77176 0.77760 0.78186 0.78673 Beta virt. eigenvalues -- 0.79756 0.80456 0.80594 0.81202 0.82812 Beta virt. eigenvalues -- 0.83206 0.83748 0.84025 0.84640 0.85849 Beta virt. eigenvalues -- 0.86190 0.86300 0.86834 0.87894 0.88423 Beta virt. eigenvalues -- 0.88618 0.88821 0.89612 0.90098 0.90365 Beta virt. eigenvalues -- 0.91292 0.91937 0.92878 0.93575 0.94111 Beta virt. eigenvalues -- 0.94389 0.95116 0.96132 0.96767 0.97495 Beta virt. eigenvalues -- 0.97642 0.97873 0.98923 0.99347 0.99679 Beta virt. eigenvalues -- 1.01191 1.02097 1.02427 1.02804 1.03599 Beta virt. eigenvalues -- 1.04109 1.04474 1.04915 1.05798 1.06498 Beta virt. eigenvalues -- 1.07457 1.07694 1.07739 1.09358 1.10442 Beta virt. eigenvalues -- 1.10704 1.10898 1.11768 1.12850 1.13666 Beta virt. eigenvalues -- 1.14311 1.14911 1.15717 1.16667 1.17355 Beta virt. eigenvalues -- 1.17580 1.18184 1.19103 1.19408 1.20142 Beta virt. eigenvalues -- 1.21726 1.22536 1.22644 1.24362 1.25409 Beta virt. eigenvalues -- 1.25756 1.26514 1.27144 1.27444 1.29065 Beta virt. eigenvalues -- 1.29973 1.30090 1.30884 1.31993 1.32908 Beta virt. eigenvalues -- 1.33802 1.34697 1.35257 1.36030 1.36231 Beta virt. eigenvalues -- 1.36925 1.37335 1.39152 1.39937 1.41299 Beta virt. eigenvalues -- 1.42083 1.42608 1.43906 1.44441 1.45459 Beta virt. eigenvalues -- 1.46021 1.46935 1.47650 1.48323 1.48844 Beta virt. eigenvalues -- 1.50044 1.50611 1.50991 1.51984 1.53292 Beta virt. eigenvalues -- 1.54178 1.55413 1.56329 1.56607 1.57603 Beta virt. eigenvalues -- 1.57793 1.58734 1.58877 1.59074 1.59756 Beta virt. eigenvalues -- 1.60797 1.61838 1.62214 1.62649 1.63316 Beta virt. eigenvalues -- 1.64308 1.65572 1.65936 1.66376 1.66865 Beta virt. eigenvalues -- 1.67766 1.68881 1.70411 1.71143 1.71666 Beta virt. eigenvalues -- 1.72355 1.73011 1.73614 1.75161 1.75308 Beta virt. eigenvalues -- 1.76182 1.76453 1.78226 1.78899 1.79500 Beta virt. eigenvalues -- 1.80339 1.80999 1.81313 1.81648 1.83443 Beta virt. eigenvalues -- 1.84657 1.86297 1.86671 1.86887 1.87528 Beta virt. eigenvalues -- 1.89148 1.89856 1.91158 1.91733 1.91896 Beta virt. eigenvalues -- 1.93071 1.95561 1.96000 1.96731 1.97533 Beta virt. eigenvalues -- 1.98509 2.00734 2.01801 2.03404 2.03786 Beta virt. eigenvalues -- 2.05250 2.05698 2.06635 2.08329 2.08901 Beta virt. eigenvalues -- 2.10343 2.10916 2.11987 2.12445 2.13659 Beta virt. eigenvalues -- 2.14422 2.14861 2.15720 2.16290 2.16965 Beta virt. eigenvalues -- 2.17928 2.19032 2.19479 2.22577 2.22787 Beta virt. eigenvalues -- 2.25000 2.25392 2.25921 2.27423 2.28368 Beta virt. eigenvalues -- 2.29727 2.30998 2.32457 2.33199 2.34767 Beta virt. eigenvalues -- 2.35363 2.37235 2.37439 2.38421 2.39803 Beta virt. eigenvalues -- 2.40336 2.40743 2.43148 2.44994 2.46226 Beta virt. eigenvalues -- 2.47174 2.49332 2.50433 2.51783 2.54235 Beta virt. eigenvalues -- 2.56153 2.56836 2.59077 2.59674 2.60160 Beta virt. eigenvalues -- 2.62261 2.65347 2.66040 2.67284 2.70510 Beta virt. eigenvalues -- 2.71047 2.72776 2.74199 2.76347 2.76508 Beta virt. eigenvalues -- 2.78257 2.79313 2.80793 2.82274 2.86225 Beta virt. eigenvalues -- 2.89975 2.92022 2.92294 2.94744 2.96476 Beta virt. eigenvalues -- 2.98668 2.99736 3.02384 3.05233 3.05747 Beta virt. eigenvalues -- 3.06961 3.08860 3.13281 3.15755 3.16349 Beta virt. eigenvalues -- 3.19427 3.20137 3.21343 3.25093 3.25785 Beta virt. eigenvalues -- 3.27075 3.28124 3.29301 3.30952 3.32060 Beta virt. eigenvalues -- 3.33495 3.35754 3.36433 3.39333 3.41127 Beta virt. eigenvalues -- 3.41689 3.43464 3.44406 3.44957 3.47321 Beta virt. eigenvalues -- 3.47329 3.48193 3.50162 3.51852 3.51974 Beta virt. eigenvalues -- 3.52532 3.55386 3.55909 3.58654 3.59496 Beta virt. eigenvalues -- 3.60722 3.61885 3.63705 3.64682 3.66146 Beta virt. eigenvalues -- 3.66909 3.68069 3.68562 3.70169 3.71469 Beta virt. eigenvalues -- 3.72193 3.73243 3.74231 3.75592 3.75999 Beta virt. eigenvalues -- 3.77846 3.79076 3.80885 3.82738 3.83886 Beta virt. eigenvalues -- 3.84677 3.87409 3.88455 3.89461 3.91576 Beta virt. eigenvalues -- 3.93009 3.93734 3.94340 3.95836 3.98286 Beta virt. eigenvalues -- 3.99274 4.00212 4.01186 4.02262 4.03087 Beta virt. eigenvalues -- 4.04184 4.06208 4.07059 4.07420 4.10041 Beta virt. eigenvalues -- 4.10512 4.11545 4.12353 4.14206 4.15951 Beta virt. eigenvalues -- 4.17029 4.17691 4.19516 4.22291 4.23573 Beta virt. eigenvalues -- 4.24634 4.26927 4.28293 4.29435 4.31210 Beta virt. eigenvalues -- 4.34652 4.36309 4.36584 4.37703 4.39745 Beta virt. eigenvalues -- 4.41768 4.42354 4.43093 4.47121 4.47961 Beta virt. eigenvalues -- 4.49219 4.51050 4.51528 4.52050 4.53759 Beta virt. eigenvalues -- 4.55829 4.57026 4.58638 4.59223 4.61115 Beta virt. eigenvalues -- 4.62074 4.63251 4.64175 4.66612 4.67583 Beta virt. eigenvalues -- 4.68395 4.72225 4.72593 4.73528 4.76365 Beta virt. eigenvalues -- 4.76967 4.79514 4.81661 4.82466 4.85146 Beta virt. eigenvalues -- 4.87971 4.89474 4.90530 4.92019 4.93927 Beta virt. eigenvalues -- 4.96350 4.97046 4.99194 4.99399 5.01067 Beta virt. eigenvalues -- 5.02226 5.03876 5.05641 5.08453 5.08589 Beta virt. eigenvalues -- 5.11370 5.11772 5.15054 5.15292 5.16140 Beta virt. eigenvalues -- 5.17638 5.18697 5.19858 5.22632 5.24222 Beta virt. eigenvalues -- 5.25730 5.26202 5.27928 5.29172 5.31521 Beta virt. eigenvalues -- 5.34089 5.35012 5.36881 5.39700 5.41446 Beta virt. eigenvalues -- 5.45398 5.47647 5.50591 5.52317 5.54096 Beta virt. eigenvalues -- 5.56766 5.56852 5.60552 5.63282 5.64413 Beta virt. eigenvalues -- 5.66721 5.72973 5.79180 5.81768 5.82784 Beta virt. eigenvalues -- 5.85335 5.86269 5.89230 5.91418 5.93998 Beta virt. eigenvalues -- 5.98226 5.98637 6.01704 6.03134 6.05452 Beta virt. eigenvalues -- 6.06860 6.13057 6.20878 6.26408 6.28795 Beta virt. eigenvalues -- 6.31101 6.31448 6.32519 6.36570 6.37845 Beta virt. eigenvalues -- 6.43111 6.44269 6.49361 6.52041 6.52411 Beta virt. eigenvalues -- 6.54138 6.56919 6.59151 6.60133 6.62070 Beta virt. eigenvalues -- 6.65172 6.66586 6.68660 6.71361 6.72604 Beta virt. eigenvalues -- 6.74971 6.79266 6.85085 6.86340 6.86963 Beta virt. eigenvalues -- 6.87560 6.90228 6.93862 6.96172 6.98307 Beta virt. eigenvalues -- 7.00488 7.01719 7.07148 7.08290 7.15548 Beta virt. eigenvalues -- 7.16207 7.17901 7.20737 7.21211 7.28985 Beta virt. eigenvalues -- 7.30357 7.38131 7.43778 7.49023 7.55969 Beta virt. eigenvalues -- 7.67524 7.76493 7.80250 7.93115 8.15029 Beta virt. eigenvalues -- 8.26873 8.32928 13.26595 14.57912 15.16239 Beta virt. eigenvalues -- 15.32370 17.16859 17.32706 17.38149 17.98966 Beta virt. eigenvalues -- 19.00880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387904 0.331544 -0.040359 -0.025863 0.040018 0.003566 2 C 0.331544 6.043225 0.401104 0.462745 -0.164455 -0.081305 3 H -0.040359 0.401104 0.416187 0.021388 -0.040560 -0.001550 4 H -0.025863 0.462745 0.021388 0.415981 -0.072982 -0.040109 5 C 0.040018 -0.164455 -0.040560 -0.072982 5.901476 0.335408 6 H 0.003566 -0.081305 -0.001550 -0.040109 0.335408 0.572349 7 C -0.010025 0.101007 0.017367 0.022236 -0.151732 -0.045040 8 H 0.005755 0.040421 0.001303 0.003833 -0.192994 -0.022981 9 H 0.027066 -0.059990 -0.049178 -0.014485 -0.081372 0.009509 10 C -0.009915 -0.025218 -0.000655 0.000778 0.009418 -0.016494 11 H -0.018176 -0.024961 -0.002966 0.001313 0.041125 -0.012126 12 C -0.007323 -0.012600 0.007022 -0.001306 0.038011 0.008877 13 H -0.001480 -0.004194 -0.000227 -0.000107 0.018740 0.002339 14 H -0.000040 0.000378 0.000684 -0.000102 -0.002096 -0.000328 15 H -0.000319 0.000139 0.000534 0.000032 0.000986 0.000163 16 O -0.011859 0.019750 0.012198 0.029856 -0.162934 -0.072884 17 O -0.001671 -0.010888 -0.002153 0.000644 -0.116137 0.027806 18 H 0.000210 -0.001957 -0.000634 -0.000515 -0.005519 0.015323 19 O 0.008255 0.020501 0.000302 0.000732 -0.022891 0.002757 20 O 0.000969 0.001644 -0.000273 -0.000111 0.016746 0.007150 7 8 9 10 11 12 1 H -0.010025 0.005755 0.027066 -0.009915 -0.018176 -0.007323 2 C 0.101007 0.040421 -0.059990 -0.025218 -0.024961 -0.012600 3 H 0.017367 0.001303 -0.049178 -0.000655 -0.002966 0.007022 4 H 0.022236 0.003833 -0.014485 0.000778 0.001313 -0.001306 5 C -0.151732 -0.192994 -0.081372 0.009418 0.041125 0.038011 6 H -0.045040 -0.022981 0.009509 -0.016494 -0.012126 0.008877 7 C 6.124512 0.477769 0.030287 -0.150514 -0.123256 0.135603 8 H 0.477769 0.696622 -0.097942 0.011722 -0.008762 -0.060911 9 H 0.030287 -0.097942 1.003354 -0.083535 0.007069 -0.080087 10 C -0.150514 0.011722 -0.083535 6.178475 0.316654 -0.426350 11 H -0.123256 -0.008762 0.007069 0.316654 0.528426 -0.083523 12 C 0.135603 -0.060911 -0.080087 -0.426350 -0.083523 6.355450 13 H -0.032493 -0.035072 0.000253 -0.051879 0.004263 0.419787 14 H 0.007922 0.001744 -0.026462 -0.021261 0.000559 0.415352 15 H 0.007423 -0.002326 0.000815 -0.015432 -0.010349 0.418309 16 O 0.042293 0.019093 0.046868 -0.006399 0.000356 -0.006352 17 O 0.082148 -0.048949 -0.023223 -0.012545 -0.000442 0.004524 18 H 0.000921 0.006797 0.001250 0.003306 0.000221 -0.000250 19 O 0.023134 0.003892 0.000796 -0.241545 0.042683 0.045370 20 O -0.060366 -0.001763 0.022862 -0.083738 -0.011191 0.020051 13 14 15 16 17 18 1 H -0.001480 -0.000040 -0.000319 -0.011859 -0.001671 0.000210 2 C -0.004194 0.000378 0.000139 0.019750 -0.010888 -0.001957 3 H -0.000227 0.000684 0.000534 0.012198 -0.002153 -0.000634 4 H -0.000107 -0.000102 0.000032 0.029856 0.000644 -0.000515 5 C 0.018740 -0.002096 0.000986 -0.162934 -0.116137 -0.005519 6 H 0.002339 -0.000328 0.000163 -0.072884 0.027806 0.015323 7 C -0.032493 0.007922 0.007423 0.042293 0.082148 0.000921 8 H -0.035072 0.001744 -0.002326 0.019093 -0.048949 0.006797 9 H 0.000253 -0.026462 0.000815 0.046868 -0.023223 0.001250 10 C -0.051879 -0.021261 -0.015432 -0.006399 -0.012545 0.003306 11 H 0.004263 0.000559 -0.010349 0.000356 -0.000442 0.000221 12 C 0.419787 0.415352 0.418309 -0.006352 0.004524 -0.000250 13 H 0.392204 -0.002257 -0.008337 -0.001075 0.000346 -0.000131 14 H -0.002257 0.365274 -0.006221 -0.000222 0.000528 -0.000033 15 H -0.008337 -0.006221 0.386065 -0.000316 0.000305 0.000018 16 O -0.001075 -0.000222 -0.000316 8.701720 -0.113348 0.001157 17 O 0.000346 0.000528 0.000305 -0.113348 8.342699 0.192265 18 H -0.000131 -0.000033 0.000018 0.001157 0.192265 0.613251 19 O 0.012296 -0.003615 -0.018316 0.003054 -0.000755 -0.000136 20 O 0.015890 -0.001325 0.002604 0.001123 -0.001818 0.000038 19 20 1 H 0.008255 0.000969 2 C 0.020501 0.001644 3 H 0.000302 -0.000273 4 H 0.000732 -0.000111 5 C -0.022891 0.016746 6 H 0.002757 0.007150 7 C 0.023134 -0.060366 8 H 0.003892 -0.001763 9 H 0.000796 0.022862 10 C -0.241545 -0.083738 11 H 0.042683 -0.011191 12 C 0.045370 0.020051 13 H 0.012296 0.015890 14 H -0.003615 -0.001325 15 H -0.018316 0.002604 16 O 0.003054 0.001123 17 O -0.000755 -0.001818 18 H -0.000136 0.000038 19 O 8.638641 -0.234051 20 O -0.234051 8.683267 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000212 0.000317 0.000937 0.000645 -0.000451 -0.000598 2 C 0.000317 0.001122 0.001476 0.000128 0.010931 -0.004498 3 H 0.000937 0.001476 0.000167 -0.000304 -0.000511 -0.000470 4 H 0.000645 0.000128 -0.000304 0.001246 0.000982 -0.001809 5 C -0.000451 0.010931 -0.000511 0.000982 0.013076 -0.008290 6 H -0.000598 -0.004498 -0.000470 -0.001809 -0.008290 0.006393 7 C 0.000906 -0.004709 0.001573 -0.001120 0.006570 0.000547 8 H 0.000242 0.000553 0.000804 0.000034 0.019839 -0.006606 9 H -0.001970 -0.011178 -0.003845 -0.001018 -0.031414 0.012397 10 C -0.000528 0.000167 -0.000310 0.000515 -0.002996 0.002919 11 H -0.000564 0.002841 -0.000227 0.000584 -0.002304 -0.000347 12 C 0.001291 0.004595 0.000371 0.000128 -0.005764 -0.000396 13 H 0.000103 0.000418 -0.000029 0.000005 -0.000660 0.000247 14 H -0.000105 -0.000117 0.000149 -0.000004 -0.000464 -0.000266 15 H 0.000120 0.000140 -0.000032 0.000010 0.000674 0.000097 16 O 0.000000 -0.000717 -0.000012 0.000024 -0.000749 0.000963 17 O 0.000078 0.000716 0.000062 0.000162 0.000379 -0.001210 18 H -0.000001 0.000029 -0.000007 -0.000005 0.000066 0.000001 19 O 0.000845 0.001796 0.000455 0.000155 0.003365 -0.009215 20 O -0.000484 -0.002197 -0.000173 -0.000154 0.003405 0.005400 7 8 9 10 11 12 1 H 0.000906 0.000242 -0.001970 -0.000528 -0.000564 0.001291 2 C -0.004709 0.000553 -0.011178 0.000167 0.002841 0.004595 3 H 0.001573 0.000804 -0.003845 -0.000310 -0.000227 0.000371 4 H -0.001120 0.000034 -0.001018 0.000515 0.000584 0.000128 5 C 0.006570 0.019839 -0.031414 -0.002996 -0.002304 -0.005764 6 H 0.000547 -0.006606 0.012397 0.002919 -0.000347 -0.000396 7 C 0.045037 0.011147 -0.061563 0.002179 0.001426 0.013254 8 H 0.011147 0.023396 -0.057020 -0.011560 0.002159 0.014432 9 H -0.061563 -0.057020 0.172773 0.007723 -0.006338 -0.011838 10 C 0.002179 -0.011560 0.007723 -0.057054 -0.000663 0.022626 11 H 0.001426 0.002159 -0.006338 -0.000663 0.003360 -0.004563 12 C 0.013254 0.014432 -0.011838 0.022626 -0.004563 -0.006653 13 H 0.000149 -0.002776 0.006086 0.010789 -0.000654 -0.012222 14 H 0.001181 0.005580 -0.014389 0.000401 0.002250 0.005793 15 H 0.000896 -0.001909 0.003948 -0.007487 -0.002165 0.000135 16 O 0.000280 -0.000716 0.000055 -0.000002 0.000105 0.000284 17 O 0.000568 0.001139 -0.001750 -0.000438 -0.000031 0.000075 18 H -0.000072 -0.000180 0.000189 0.000065 -0.000008 -0.000009 19 O 0.003149 0.007914 -0.011589 0.007628 0.005378 -0.017110 20 O -0.013239 -0.011226 0.007366 0.024383 0.002838 -0.004428 13 14 15 16 17 18 1 H 0.000103 -0.000105 0.000120 0.000000 0.000078 -0.000001 2 C 0.000418 -0.000117 0.000140 -0.000717 0.000716 0.000029 3 H -0.000029 0.000149 -0.000032 -0.000012 0.000062 -0.000007 4 H 0.000005 -0.000004 0.000010 0.000024 0.000162 -0.000005 5 C -0.000660 -0.000464 0.000674 -0.000749 0.000379 0.000066 6 H 0.000247 -0.000266 0.000097 0.000963 -0.001210 0.000001 7 C 0.000149 0.001181 0.000896 0.000280 0.000568 -0.000072 8 H -0.002776 0.005580 -0.001909 -0.000716 0.001139 -0.000180 9 H 0.006086 -0.014389 0.003948 0.000055 -0.001750 0.000189 10 C 0.010789 0.000401 -0.007487 -0.000002 -0.000438 0.000065 11 H -0.000654 0.002250 -0.002165 0.000105 -0.000031 -0.000008 12 C -0.012222 0.005793 0.000135 0.000284 0.000075 -0.000009 13 H 0.001112 -0.004836 0.004013 0.000024 -0.000045 0.000014 14 H -0.004836 0.014720 -0.010862 0.000056 0.000034 -0.000010 15 H 0.004013 -0.010862 0.011948 -0.000012 -0.000006 0.000004 16 O 0.000024 0.000056 -0.000012 0.000930 -0.000193 0.000019 17 O -0.000045 0.000034 -0.000006 -0.000193 0.000768 -0.000172 18 H 0.000014 -0.000010 0.000004 0.000019 -0.000172 0.000051 19 O 0.000339 -0.003277 0.006811 0.000192 0.000625 -0.000052 20 O -0.005057 0.003298 -0.006190 -0.000153 -0.000747 0.000093 19 20 1 H 0.000845 -0.000484 2 C 0.001796 -0.002197 3 H 0.000455 -0.000173 4 H 0.000155 -0.000154 5 C 0.003365 0.003405 6 H -0.009215 0.005400 7 C 0.003149 -0.013239 8 H 0.007914 -0.011226 9 H -0.011589 0.007366 10 C 0.007628 0.024383 11 H 0.005378 0.002838 12 C -0.017110 -0.004428 13 H 0.000339 -0.005057 14 H -0.003277 0.003298 15 H 0.006811 -0.006190 16 O 0.000192 -0.000153 17 O 0.000625 -0.000747 18 H -0.000052 0.000093 19 O 0.446513 -0.159233 20 O -0.159233 0.870059 Mulliken charges and spin densities: 1 2 1 H 0.321743 0.000569 2 C -1.036890 0.001813 3 H 0.260465 0.000073 4 H 0.196043 0.000203 5 C 0.611743 0.005685 6 H 0.307569 -0.004742 7 C -0.499197 0.008158 8 H 0.202748 -0.004754 9 H 0.366145 -0.003374 10 C 0.625127 -0.001643 11 H 0.353084 0.003077 12 C -1.189652 0.000001 13 H 0.271135 -0.002980 14 H 0.271524 -0.000870 15 H 0.244221 0.000131 16 O -0.502079 0.000377 17 O -0.319336 0.000012 18 H 0.174420 0.000013 19 O -0.281104 0.284690 20 O -0.377707 0.713561 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.258640 0.002659 5 C 0.919312 0.000943 7 C 0.069697 0.000030 10 C 0.978211 0.001434 12 C -0.402773 -0.003719 16 O -0.502079 0.000377 17 O -0.144917 0.000025 19 O -0.281104 0.284690 20 O -0.377707 0.713561 Electronic spatial extent (au): = 1485.4875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2388 Y= 2.0508 Z= 0.4018 Tot= 2.1034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4108 YY= -53.2368 ZZ= -56.1031 XY= 5.2950 XZ= 8.7214 YZ= 0.5004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1727 YY= 1.3468 ZZ= -1.5196 XY= 5.2950 XZ= 8.7214 YZ= 0.5004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8123 YYY= -10.6364 ZZZ= -1.2667 XYY= -12.3416 XXY= -9.9295 XXZ= -7.1836 XZZ= -4.4240 YZZ= 0.0420 YYZ= -2.9297 XYZ= -8.0901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1090.9498 YYYY= -406.9333 ZZZZ= -278.6600 XXXY= 67.5726 XXXZ= 30.7625 YYYX= 29.3889 YYYZ= 5.1901 ZZZX= -5.9517 ZZZY= 5.0200 XXYY= -231.3917 XXZZ= -246.9823 YYZZ= -116.6617 XXYZ= 9.7383 YYXZ= 8.9557 ZZXY= 3.9124 N-N= 4.933412481050D+02 E-N=-2.153566250076D+03 KE= 4.946834293154D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01905 0.00680 0.00635 2 C(13) -0.00002 -0.01731 -0.00618 -0.00577 3 H(1) -0.00001 -0.03540 -0.01263 -0.01181 4 H(1) -0.00001 -0.05236 -0.01868 -0.01746 5 C(13) -0.00070 -0.78477 -0.28002 -0.26177 6 H(1) 0.00003 0.12841 0.04582 0.04283 7 C(13) 0.00321 3.60876 1.28769 1.20375 8 H(1) -0.00006 -0.27985 -0.09986 -0.09335 9 H(1) -0.00038 -1.69099 -0.60339 -0.56405 10 C(13) -0.00966 -10.85632 -3.87380 -3.62128 11 H(1) -0.00037 -1.65580 -0.59083 -0.55232 12 C(13) 0.00332 3.73710 1.33349 1.24656 13 H(1) -0.00006 -0.24708 -0.08816 -0.08242 14 H(1) -0.00043 -1.93419 -0.69017 -0.64518 15 H(1) -0.00024 -1.08947 -0.38875 -0.36341 16 O(17) 0.00021 -0.12817 -0.04574 -0.04275 17 O(17) 0.00000 0.00263 0.00094 0.00088 18 H(1) 0.00000 -0.01455 -0.00519 -0.00485 19 O(17) 0.04019 -24.36063 -8.69248 -8.12583 20 O(17) 0.03845 -23.30579 -8.31608 -7.77397 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000347 0.002264 -0.002611 2 Atom 0.001549 0.000349 -0.001898 3 Atom 0.000523 0.000445 -0.000968 4 Atom 0.001276 -0.000060 -0.001216 5 Atom 0.005616 -0.002179 -0.003436 6 Atom 0.010577 -0.004214 -0.006363 7 Atom 0.007388 -0.005896 -0.001492 8 Atom 0.000700 -0.005075 0.004375 9 Atom -0.000923 -0.001327 0.002250 10 Atom -0.006315 0.000005 0.006310 11 Atom -0.006333 0.009474 -0.003141 12 Atom -0.005827 -0.006729 0.012556 13 Atom -0.006479 -0.004983 0.011461 14 Atom -0.003111 -0.001032 0.004143 15 Atom 0.000682 -0.002100 0.001417 16 Atom 0.003224 -0.002126 -0.001098 17 Atom 0.002902 -0.001805 -0.001097 18 Atom 0.002276 -0.001106 -0.001170 19 Atom 1.484064 -0.819254 -0.664810 20 Atom 2.830035 -1.510555 -1.319480 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003706 0.000025 -0.000111 2 Atom -0.002808 -0.000619 0.000310 3 Atom -0.001734 -0.000763 0.000718 4 Atom -0.001658 0.000118 -0.000087 5 Atom -0.003506 -0.002783 0.000728 6 Atom -0.003613 0.001050 -0.000379 7 Atom 0.006329 -0.016527 -0.001398 8 Atom -0.001186 -0.010127 0.000610 9 Atom -0.001488 -0.003624 0.003068 10 Atom -0.002661 -0.003846 0.009995 11 Atom -0.003327 -0.001445 0.010342 12 Atom -0.004031 0.013853 -0.000884 13 Atom 0.000664 0.005183 0.002192 14 Atom 0.000009 0.000935 0.003707 15 Atom 0.004279 0.006010 0.004579 16 Atom -0.000806 0.000147 0.000239 17 Atom 0.000735 -0.001779 -0.000199 18 Atom 0.000600 -0.000620 -0.000092 19 Atom 0.190773 0.465969 0.074332 20 Atom 0.365770 0.898522 0.074745 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.405 -0.501 -0.469 0.3060 0.2524 0.9180 1 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.7292 0.5578 -0.3964 Bcc 0.0051 2.740 0.978 0.914 -0.6120 0.7907 -0.0133 Baa -0.0021 -0.282 -0.100 -0.094 0.4698 0.4420 0.7641 2 C(13) Bbb -0.0018 -0.242 -0.086 -0.081 0.4243 0.6460 -0.6345 Bcc 0.0039 0.523 0.187 0.175 0.7741 -0.6223 -0.1159 Baa -0.0013 -0.689 -0.246 -0.230 0.4872 0.1296 0.8636 3 H(1) Bbb -0.0012 -0.662 -0.236 -0.221 0.5402 0.7322 -0.4147 Bcc 0.0025 1.351 0.482 0.451 0.6861 -0.6686 -0.2867 Baa -0.0012 -0.652 -0.233 -0.218 0.0435 0.1359 0.9898 4 H(1) Bbb -0.0012 -0.629 -0.225 -0.210 0.5590 0.8178 -0.1368 Bcc 0.0024 1.281 0.457 0.427 0.8281 -0.5592 0.0404 Baa -0.0043 -0.576 -0.206 -0.192 0.3464 0.2648 0.8999 5 C(13) Bbb -0.0034 -0.457 -0.163 -0.152 0.2404 0.9023 -0.3580 Bcc 0.0077 1.033 0.368 0.344 0.9068 -0.3403 -0.2489 Baa -0.0064 -3.438 -1.227 -1.147 -0.0388 0.1059 0.9936 6 H(1) Bbb -0.0050 -2.688 -0.959 -0.896 0.2305 0.9685 -0.0942 Bcc 0.0115 6.126 2.186 2.043 0.9723 -0.2253 0.0620 Baa -0.0151 -2.024 -0.722 -0.675 0.6183 -0.3165 0.7194 7 C(13) Bbb -0.0063 -0.840 -0.300 -0.280 0.0313 0.9245 0.3799 Bcc 0.0213 2.863 1.022 0.955 0.7853 0.2123 -0.5815 Baa -0.0079 -4.191 -1.495 -1.398 0.7610 0.1884 0.6208 8 H(1) Bbb -0.0051 -2.699 -0.963 -0.900 -0.1018 0.9797 -0.1726 Bcc 0.0129 6.890 2.459 2.298 -0.6407 0.0682 0.7648 Baa -0.0035 -1.883 -0.672 -0.628 0.6145 -0.4690 0.6344 9 H(1) Bbb -0.0026 -1.400 -0.500 -0.467 0.6242 0.7808 -0.0274 Bcc 0.0062 3.283 1.171 1.095 -0.4824 0.4128 0.7725 Baa -0.0075 -1.002 -0.357 -0.334 0.7348 -0.4348 0.5206 10 C(13) Bbb -0.0072 -0.968 -0.345 -0.323 0.6425 0.6921 -0.3288 Bcc 0.0147 1.970 0.703 0.657 -0.2174 0.5761 0.7879 Baa -0.0090 -4.808 -1.715 -1.604 -0.1698 -0.5043 0.8467 11 H(1) Bbb -0.0069 -3.658 -1.305 -1.220 0.9723 0.0542 0.2273 Bcc 0.0159 8.466 3.021 2.824 -0.1605 0.8618 0.4811 Baa -0.0146 -1.953 -0.697 -0.651 0.8284 0.3805 -0.4110 12 C(13) Bbb -0.0057 -0.766 -0.273 -0.256 -0.2908 0.9193 0.2650 Bcc 0.0203 2.719 0.970 0.907 0.4787 -0.1001 0.8723 Baa -0.0079 -4.200 -1.498 -1.401 0.9663 -0.0281 -0.2559 13 H(1) Bbb -0.0053 -2.812 -1.003 -0.938 -0.0051 0.9917 -0.1283 Bcc 0.0131 7.011 2.502 2.339 0.2574 0.1253 0.9581 Baa -0.0035 -1.874 -0.669 -0.625 0.7881 0.5107 -0.3435 14 H(1) Bbb -0.0026 -1.408 -0.502 -0.470 -0.6089 0.7284 -0.3142 Bcc 0.0062 3.282 1.171 1.095 0.0898 0.4568 0.8850 Baa -0.0053 -2.818 -1.005 -0.940 -0.2668 0.8902 -0.3691 15 H(1) Bbb -0.0050 -2.652 -0.946 -0.885 0.7457 -0.0520 -0.6643 Bcc 0.0103 5.469 1.952 1.824 0.6106 0.4525 0.6499 Baa -0.0023 0.166 0.059 0.056 0.1466 0.9667 -0.2100 16 O(17) Bbb -0.0010 0.076 0.027 0.025 0.0063 0.2114 0.9774 Bcc 0.0033 -0.242 -0.086 -0.081 0.9892 -0.1446 0.0249 Baa -0.0019 0.141 0.050 0.047 -0.2600 0.9060 -0.3339 17 O(17) Bbb -0.0017 0.126 0.045 0.042 0.2719 0.4005 0.8750 Bcc 0.0037 -0.267 -0.095 -0.089 0.9265 0.1367 -0.3505 Baa -0.0013 -0.683 -0.244 -0.228 0.1964 -0.1646 0.9666 18 H(1) Bbb -0.0012 -0.644 -0.230 -0.215 -0.1331 0.9722 0.1926 Bcc 0.0025 1.327 0.473 0.443 0.9714 0.1665 -0.1690 Baa -0.8492 61.449 21.927 20.497 -0.0024 0.9296 -0.3687 19 O(17) Bbb -0.7484 54.154 19.323 18.064 -0.2200 0.3592 0.9070 Bcc 1.5976 -115.603 -41.250 -38.561 0.9755 0.0833 0.2036 Baa -1.5412 111.518 39.792 37.198 -0.0858 0.9962 0.0119 20 O(17) Bbb -1.5057 108.948 38.875 36.341 -0.2005 -0.0289 0.9793 Bcc 3.0468 -220.466 -78.668 -73.540 0.9759 0.0816 0.2022 --------------------------------------------------------------------------------- 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 -0.002628739 -0.001900758 0.001957004 2 6 0.000774797 -0.000995055 0.000195028 3 1 0.000867612 -0.002494294 -0.002815743 4 1 0.003309640 -0.000933357 0.002286201 5 6 -0.004322154 -0.000954868 0.002554834 6 1 -0.000015777 0.001658868 0.002720833 7 6 0.000501770 0.001159768 -0.000546703 8 1 0.000191229 0.003213371 -0.001019322 9 1 0.000859916 -0.001505669 -0.003266571 10 6 0.000844475 -0.003822277 -0.004648462 11 1 -0.000405720 -0.003010092 0.001303735 12 6 -0.001010374 0.000427708 -0.000488234 13 1 -0.000744638 0.003414210 -0.001111394 14 1 0.000145293 -0.001932657 -0.003526929 15 1 -0.003821977 -0.001054451 0.001103955 16 8 0.008123485 -0.013508018 -0.001087230 17 8 -0.008466250 0.013641903 -0.009647527 18 1 0.008458773 0.003723066 0.007606106 19 8 -0.000574102 -0.016085145 0.007991240 20 8 -0.002087259 0.020957749 0.000439180 ------------------------------------------------------------------- Cartesian Forces: Max 0.020957749 RMS 0.005350264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020997462 RMS 0.003928628 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 --- 0.00294 0.00395 0.00401 0.00463 0.00527 Eigenvalues --- 0.00571 0.01152 0.03297 0.03788 0.03946 Eigenvalues --- 0.04603 0.04789 0.04958 0.05563 0.05640 Eigenvalues --- 0.05676 0.05778 0.07801 0.07879 0.08756 Eigenvalues --- 0.12509 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16723 0.17294 Eigenvalues --- 0.19330 0.19871 0.22006 0.25000 0.25000 Eigenvalues --- 0.28904 0.29604 0.29650 0.30090 0.33873 Eigenvalues --- 0.33956 0.34035 0.34112 0.34163 0.34234 Eigenvalues --- 0.34248 0.34254 0.34277 0.34321 0.34362 Eigenvalues --- 0.37207 0.39472 0.52476 0.61224 RFO step: Lambda=-3.74603014D-03 EMin= 2.93884298D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03706401 RMS(Int)= 0.00079308 Iteration 2 RMS(Cart)= 0.00071172 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06903 -0.00375 0.00000 -0.01084 -0.01084 2.05819 R2 2.07142 -0.00379 0.00000 -0.01100 -0.01100 2.06042 R3 2.06865 -0.00409 0.00000 -0.01182 -0.01182 2.05683 R4 2.88668 -0.00682 0.00000 -0.02272 -0.02272 2.86395 R5 2.07405 -0.00315 0.00000 -0.00917 -0.00917 2.06488 R6 2.90203 -0.00728 0.00000 -0.02487 -0.02487 2.87715 R7 2.72277 -0.00946 0.00000 -0.02374 -0.02374 2.69903 R8 2.06792 -0.00335 0.00000 -0.00965 -0.00965 2.05827 R9 2.07545 -0.00368 0.00000 -0.01076 -0.01076 2.06470 R10 2.88759 -0.00758 0.00000 -0.02528 -0.02528 2.86231 R11 2.06914 -0.00324 0.00000 -0.00937 -0.00937 2.05977 R12 2.87784 -0.00677 0.00000 -0.02223 -0.02223 2.85562 R13 2.80570 -0.01005 0.00000 -0.02922 -0.02922 2.77649 R14 2.06723 -0.00360 0.00000 -0.01036 -0.01036 2.05687 R15 2.07055 -0.00399 0.00000 -0.01154 -0.01154 2.05901 R16 2.06936 -0.00409 0.00000 -0.01182 -0.01182 2.05755 R17 2.75535 -0.01746 0.00000 -0.04645 -0.04645 2.70890 R18 1.84146 -0.01196 0.00000 -0.02262 -0.02262 1.81884 R19 2.49985 -0.02100 0.00000 -0.03409 -0.03409 2.46576 A1 1.89637 0.00052 0.00000 0.00206 0.00205 1.89841 A2 1.88276 0.00052 0.00000 0.00365 0.00365 1.88641 A3 1.92602 -0.00047 0.00000 -0.00320 -0.00321 1.92281 A4 1.89232 0.00072 0.00000 0.00507 0.00507 1.89738 A5 1.93866 -0.00078 0.00000 -0.00500 -0.00501 1.93365 A6 1.92636 -0.00045 0.00000 -0.00214 -0.00214 1.92422 A7 1.91998 0.00044 0.00000 0.00108 0.00103 1.92102 A8 2.00050 -0.00170 0.00000 -0.01041 -0.01042 1.99009 A9 1.81164 0.00092 0.00000 0.00520 0.00520 1.81684 A10 1.92168 0.00036 0.00000 -0.00093 -0.00095 1.92073 A11 1.88719 -0.00011 0.00000 0.00529 0.00528 1.89247 A12 1.91720 0.00019 0.00000 0.00097 0.00098 1.91818 A13 1.89771 0.00076 0.00000 0.00256 0.00252 1.90024 A14 1.89255 0.00083 0.00000 0.00422 0.00421 1.89675 A15 2.01585 -0.00247 0.00000 -0.01272 -0.01273 2.00312 A16 1.87360 -0.00018 0.00000 0.00521 0.00519 1.87880 A17 1.89785 0.00060 0.00000 0.00056 0.00055 1.89840 A18 1.88144 0.00057 0.00000 0.00138 0.00139 1.88283 A19 1.94369 0.00030 0.00000 0.00174 0.00177 1.94546 A20 1.98669 -0.00099 0.00000 -0.00808 -0.00810 1.97859 A21 1.92793 -0.00037 0.00000 -0.00538 -0.00540 1.92253 A22 1.92509 0.00036 0.00000 0.00464 0.00463 1.92972 A23 1.75192 0.00022 0.00000 0.00808 0.00807 1.75999 A24 1.91444 0.00066 0.00000 0.00098 0.00092 1.91535 A25 1.93131 -0.00082 0.00000 -0.00544 -0.00545 1.92587 A26 1.91317 -0.00052 0.00000 -0.00327 -0.00327 1.90989 A27 1.93256 -0.00034 0.00000 -0.00158 -0.00158 1.93098 A28 1.89535 0.00056 0.00000 0.00236 0.00235 1.89770 A29 1.89927 0.00063 0.00000 0.00396 0.00396 1.90323 A30 1.89132 0.00055 0.00000 0.00428 0.00428 1.89560 A31 1.88760 -0.00263 0.00000 -0.01038 -0.01038 1.87722 A32 1.74856 -0.00062 0.00000 -0.00379 -0.00379 1.74477 A33 1.96635 -0.00416 0.00000 -0.01640 -0.01640 1.94995 D1 -1.02589 0.00025 0.00000 0.00429 0.00429 -1.02160 D2 1.15049 -0.00021 0.00000 -0.00399 -0.00398 1.14651 D3 -3.04162 -0.00029 0.00000 -0.00500 -0.00501 -3.04663 D4 -3.13021 0.00042 0.00000 0.00712 0.00712 -3.12310 D5 -0.95384 -0.00004 0.00000 -0.00116 -0.00116 -0.95500 D6 1.13724 -0.00012 0.00000 -0.00217 -0.00218 1.13506 D7 1.05351 0.00032 0.00000 0.00544 0.00544 1.05896 D8 -3.05330 -0.00014 0.00000 -0.00284 -0.00283 -3.05613 D9 -0.96222 -0.00022 0.00000 -0.00385 -0.00386 -0.96608 D10 3.03590 0.00061 0.00000 0.01647 0.01647 3.05237 D11 1.00400 -0.00004 0.00000 0.00661 0.00660 1.01060 D12 -1.10894 0.00025 0.00000 0.01023 0.01022 -1.09872 D13 -1.07180 0.00019 0.00000 0.00923 0.00925 -1.06256 D14 -3.10371 -0.00047 0.00000 -0.00062 -0.00062 -3.10433 D15 1.06654 -0.00017 0.00000 0.00299 0.00300 1.06954 D16 1.00464 0.00038 0.00000 0.01577 0.01577 1.02041 D17 -1.02726 -0.00027 0.00000 0.00591 0.00590 -1.02136 D18 -3.14020 0.00003 0.00000 0.00952 0.00952 -3.13068 D19 3.00430 0.00076 0.00000 0.00529 0.00530 3.00960 D20 0.96549 -0.00014 0.00000 -0.00082 -0.00083 0.96466 D21 -1.13202 -0.00061 0.00000 -0.00348 -0.00348 -1.13550 D22 0.96336 0.00020 0.00000 0.01171 0.01170 0.97506 D23 -3.13027 0.00014 0.00000 0.01298 0.01297 -3.11731 D24 -0.96760 -0.00001 0.00000 0.00403 0.00405 -0.96356 D25 3.10163 -0.00007 0.00000 0.00652 0.00652 3.10815 D26 -0.99200 -0.00013 0.00000 0.00780 0.00779 -0.98421 D27 1.17067 -0.00029 0.00000 -0.00115 -0.00113 1.16954 D28 -1.15557 0.00034 0.00000 0.01369 0.01369 -1.14189 D29 1.03398 0.00028 0.00000 0.01497 0.01495 1.04893 D30 -3.08654 0.00013 0.00000 0.00602 0.00603 -3.08050 D31 1.00813 -0.00026 0.00000 -0.00404 -0.00403 1.00409 D32 -1.08183 -0.00010 0.00000 -0.00148 -0.00148 -1.08331 D33 3.11560 -0.00024 0.00000 -0.00372 -0.00371 3.11189 D34 -3.07566 -0.00034 0.00000 -0.00421 -0.00422 -3.07988 D35 1.11756 -0.00018 0.00000 -0.00165 -0.00166 1.11590 D36 -0.96819 -0.00032 0.00000 -0.00389 -0.00389 -0.97208 D37 -1.16182 0.00044 0.00000 0.00823 0.00823 -1.15359 D38 3.03140 0.00060 0.00000 0.01079 0.01079 3.04219 D39 0.94565 0.00046 0.00000 0.00855 0.00855 0.95421 D40 -1.11757 0.00066 0.00000 0.02720 0.02720 -1.09036 D41 3.11271 0.00035 0.00000 0.02320 0.02322 3.13593 D42 1.08617 -0.00040 0.00000 0.01366 0.01365 1.09982 D43 -1.96970 0.00082 0.00000 0.09083 0.09083 -1.87887 Item Value Threshold Converged? Maximum Force 0.020997 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.180551 0.001800 NO RMS Displacement 0.037086 0.001200 NO Predicted change in Energy=-1.913756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.527334 2.235567 -1.104802 2 6 0 -1.381256 1.812681 -0.577329 3 1 0 -1.540162 2.376762 0.342117 4 1 0 -2.258920 1.923962 -1.211361 5 6 0 -1.135333 0.348251 -0.274307 6 1 0 -0.959100 -0.202044 -1.201712 7 6 0 0.004538 0.100674 0.704201 8 1 0 0.048999 -0.963628 0.931397 9 1 0 -0.212674 0.629344 1.635371 10 6 0 1.366464 0.552891 0.219549 11 1 0 1.362653 1.608219 -0.053099 12 6 0 2.478586 0.262077 1.200425 13 1 0 2.518641 -0.802772 1.422270 14 1 0 2.296169 0.805849 2.126830 15 1 0 3.439130 0.577143 0.795964 16 8 0 -2.367509 -0.101797 0.290623 17 8 0 -2.279550 -1.524521 0.442298 18 1 0 -2.875352 -1.804096 -0.260012 19 8 0 1.673678 -0.066349 -1.076933 20 8 0 1.737156 -1.366602 -0.988170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089148 0.000000 3 H 1.771816 1.090330 0.000000 4 H 1.762625 1.088428 1.770576 0.000000 5 C 2.149732 1.515538 2.158408 2.150205 0.000000 6 H 2.477451 2.151090 3.061255 2.491892 1.092685 7 C 2.848359 2.548277 2.774488 3.480949 1.522524 8 H 3.835768 3.468397 3.745783 4.272713 2.139484 9 H 3.191788 2.768016 2.547194 3.737251 2.139436 10 C 2.858631 3.126028 3.433658 4.131677 2.558273 11 H 2.252042 2.801010 3.028727 3.815371 2.806490 12 C 4.271333 4.523623 4.621571 5.569788 3.904186 13 H 4.989545 5.103743 5.267832 6.098868 4.189840 14 H 4.523241 4.674361 4.513359 5.756956 4.213083 15 H 4.700650 5.162229 5.313939 6.189592 4.703571 16 O 3.285838 2.321909 2.613506 2.524173 1.428267 17 O 4.427419 3.603261 3.971994 3.824532 2.308685 18 H 4.748236 3.926079 4.429997 3.896597 2.767756 19 O 3.184972 3.621185 4.279166 4.409619 2.950702 20 O 4.256424 4.472262 5.150073 5.181337 3.420748 6 7 8 9 10 6 H 0.000000 7 C 2.157021 0.000000 8 H 2.479199 1.089189 0.000000 9 H 3.049164 1.092590 1.761140 0.000000 10 C 2.828102 1.514672 2.131260 2.122281 0.000000 11 H 3.160206 2.165795 3.051116 2.508143 1.089985 12 C 4.219402 2.528478 2.734523 2.750808 1.511127 13 H 4.397822 2.766325 2.523086 3.091352 2.147527 14 H 4.763593 2.787960 3.099981 2.562612 2.136835 15 H 4.893084 3.468698 3.726299 3.747399 2.151461 16 O 2.054441 2.416330 2.644401 2.643147 3.791599 17 O 2.489036 2.815477 2.444578 3.214737 4.202223 18 H 2.669343 3.584916 3.267671 4.074797 4.876308 19 O 2.639224 2.446704 2.734608 3.376227 1.469253 20 O 2.944757 2.831781 2.587856 3.829962 2.297923 11 12 13 14 15 11 H 0.000000 12 C 2.151448 0.000000 13 H 3.053834 1.088450 0.000000 14 H 2.503466 1.089582 1.770187 0.000000 15 H 2.468964 1.088807 1.773055 1.769144 0.000000 16 O 4.117816 4.944166 5.064233 5.093660 5.867997 17 O 4.829608 5.138730 4.950142 5.404209 6.102898 18 H 5.444942 5.921706 5.738283 6.265259 6.830672 19 O 1.987247 2.437643 2.739032 3.378213 2.653045 20 O 3.140728 2.827059 2.595928 3.838654 3.139745 16 17 18 19 20 16 O 0.000000 17 O 1.433487 0.000000 18 H 1.859819 0.962487 0.000000 19 O 4.266457 4.479100 4.937692 0.000000 20 O 4.481442 4.266744 4.690080 1.304825 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 -0.507365 2.242899 -1.090579 2 6 0 -1.363297 1.820232 -0.566197 3 1 0 -1.518459 2.377205 0.358208 4 1 0 -2.240734 1.941895 -1.198636 5 6 0 -1.125362 0.351882 -0.276036 6 1 0 -0.952802 -0.191334 -1.208292 7 6 0 0.013737 0.089482 0.699504 8 1 0 0.052399 -0.976978 0.917446 9 1 0 -0.199920 0.611272 1.635366 10 6 0 1.377856 0.538275 0.217844 11 1 0 1.379764 1.595929 -0.045654 12 6 0 2.488966 0.232775 1.195397 13 1 0 2.523216 -0.834163 1.407986 14 1 0 2.310185 0.769512 2.126601 15 1 0 3.450995 0.545968 0.793015 16 8 0 -2.359669 -0.096160 0.285829 17 8 0 -2.279561 -1.520613 0.425119 18 1 0 -2.877367 -1.790766 -0.279173 19 8 0 1.680772 -0.071417 -1.084163 20 8 0 1.737044 -1.372724 -1.006704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3208956 0.9619882 0.8720862 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 499.5512059836 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 = 499.5391167594 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003313 -0.001734 0.003483 Ang= -0.59 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) = -497.864832543 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000453860 0.000324280 -0.000073021 2 6 0.000720557 0.000511095 -0.000987471 3 1 0.000022703 0.000037422 0.000012791 4 1 0.000010776 0.000281653 -0.000012302 5 6 -0.003231071 0.001701420 0.001991124 6 1 0.000019919 -0.000208042 -0.000372448 7 6 -0.000052084 0.000266131 0.000538136 8 1 0.000305178 0.000320641 0.000263921 9 1 -0.000247830 -0.000084390 -0.000132514 10 6 0.000871350 -0.000217681 -0.002970982 11 1 -0.000070940 0.000275452 0.000945542 12 6 0.000709501 0.000624690 0.000400858 13 1 0.000006174 0.000058085 0.000063505 14 1 0.000150406 -0.000125144 0.000000850 15 1 0.000254421 -0.000043309 0.000315891 16 8 0.003663115 -0.005170973 0.000103868 17 8 -0.003662163 0.004821403 -0.001579051 18 1 0.000610353 -0.002094422 0.000763571 19 8 0.000160561 -0.004806620 0.002941764 20 8 0.000212932 0.003528309 -0.002214030 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170973 RMS 0.001663658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005413145 RMS 0.001093217 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= -1.87D-03 DEPred=-1.91D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4286D-01 Trust test= 9.75D-01 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00394 0.00401 0.00463 0.00533 Eigenvalues --- 0.00572 0.01152 0.03371 0.03868 0.04000 Eigenvalues --- 0.04632 0.04825 0.05012 0.05608 0.05675 Eigenvalues --- 0.05704 0.05812 0.07705 0.07821 0.08625 Eigenvalues --- 0.12415 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16142 0.16632 0.17169 Eigenvalues --- 0.19287 0.19808 0.22131 0.24208 0.25054 Eigenvalues --- 0.29078 0.29618 0.29933 0.31219 0.33878 Eigenvalues --- 0.33934 0.34097 0.34141 0.34197 0.34236 Eigenvalues --- 0.34247 0.34269 0.34305 0.34353 0.35478 Eigenvalues --- 0.37065 0.40292 0.52403 0.58252 RFO step: Lambda=-5.00491569D-04 EMin= 2.94365403D-03 Quartic linear search produced a step of -0.02076. Iteration 1 RMS(Cart)= 0.01399876 RMS(Int)= 0.00015154 Iteration 2 RMS(Cart)= 0.00017715 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 -0.00019 0.00023 -0.00222 -0.00199 2.05620 R2 2.06042 0.00003 0.00023 -0.00161 -0.00139 2.05904 R3 2.05683 0.00003 0.00025 -0.00174 -0.00149 2.05534 R4 2.86395 0.00128 0.00047 0.00072 0.00119 2.86515 R5 2.06488 0.00042 0.00019 -0.00019 0.00000 2.06488 R6 2.87715 0.00185 0.00052 0.00244 0.00296 2.88011 R7 2.69903 -0.00004 0.00049 -0.00374 -0.00325 2.69579 R8 2.05827 -0.00025 0.00020 -0.00218 -0.00198 2.05629 R9 2.06470 -0.00010 0.00022 -0.00195 -0.00173 2.06297 R10 2.86231 0.00202 0.00052 0.00277 0.00329 2.86561 R11 2.05977 0.00003 0.00019 -0.00135 -0.00116 2.05861 R12 2.85562 0.00123 0.00046 0.00059 0.00105 2.85667 R13 2.77649 -0.00003 0.00061 -0.00456 -0.00396 2.77253 R14 2.05687 -0.00004 0.00022 -0.00172 -0.00150 2.05537 R15 2.05901 -0.00009 0.00024 -0.00202 -0.00178 2.05723 R16 2.05755 0.00009 0.00025 -0.00155 -0.00130 2.05625 R17 2.70890 -0.00298 0.00096 -0.01497 -0.01400 2.69490 R18 1.81884 -0.00033 0.00047 -0.00408 -0.00361 1.81523 R19 2.46576 -0.00366 0.00071 -0.01107 -0.01036 2.45540 A1 1.89841 -0.00023 -0.00004 -0.00071 -0.00075 1.89766 A2 1.88641 -0.00045 -0.00008 -0.00195 -0.00203 1.88438 A3 1.92281 0.00067 0.00007 0.00395 0.00401 1.92682 A4 1.89738 -0.00014 -0.00011 -0.00071 -0.00082 1.89656 A5 1.93365 -0.00015 0.00010 -0.00180 -0.00169 1.93196 A6 1.92422 0.00027 0.00004 0.00114 0.00118 1.92539 A7 1.92102 -0.00018 -0.00002 -0.00428 -0.00430 1.91672 A8 1.99009 -0.00003 0.00022 0.00036 0.00055 1.99063 A9 1.81684 0.00030 -0.00011 0.00620 0.00607 1.82291 A10 1.92073 -0.00007 0.00002 -0.00353 -0.00351 1.91722 A11 1.89247 -0.00034 -0.00011 -0.00417 -0.00426 1.88821 A12 1.91818 0.00033 -0.00002 0.00574 0.00570 1.92388 A13 1.90024 -0.00016 -0.00005 0.00146 0.00141 1.90165 A14 1.89675 -0.00069 -0.00009 -0.00281 -0.00290 1.89385 A15 2.00312 0.00161 0.00026 0.00617 0.00643 2.00955 A16 1.87880 0.00016 -0.00011 -0.00191 -0.00202 1.87678 A17 1.89840 -0.00075 -0.00001 -0.00357 -0.00359 1.89481 A18 1.88283 -0.00024 -0.00003 0.00019 0.00016 1.88299 A19 1.94546 -0.00036 -0.00004 -0.00645 -0.00653 1.93893 A20 1.97859 0.00009 0.00017 -0.00033 -0.00021 1.97839 A21 1.92253 0.00064 0.00011 0.00726 0.00737 1.92989 A22 1.92972 -0.00027 -0.00010 -0.00729 -0.00742 1.92230 A23 1.75999 0.00016 -0.00017 0.00496 0.00482 1.76481 A24 1.91535 -0.00026 -0.00002 0.00268 0.00265 1.91800 A25 1.92587 -0.00006 0.00011 -0.00139 -0.00128 1.92459 A26 1.90989 0.00014 0.00007 0.00010 0.00017 1.91006 A27 1.93098 0.00055 0.00003 0.00350 0.00353 1.93451 A28 1.89770 -0.00013 -0.00005 -0.00122 -0.00126 1.89643 A29 1.90323 -0.00020 -0.00008 -0.00021 -0.00029 1.90294 A30 1.89560 -0.00030 -0.00009 -0.00085 -0.00094 1.89466 A31 1.87722 0.00541 0.00022 0.01955 0.01977 1.89699 A32 1.74477 0.00416 0.00008 0.02479 0.02487 1.76964 A33 1.94995 0.00495 0.00034 0.01680 0.01714 1.96709 D1 -1.02160 0.00003 -0.00009 0.01082 0.01073 -1.01087 D2 1.14651 -0.00023 0.00008 0.00305 0.00313 1.14964 D3 -3.04663 0.00035 0.00010 0.01434 0.01444 -3.03218 D4 -3.12310 -0.00003 -0.00015 0.01029 0.01014 -3.11296 D5 -0.95500 -0.00029 0.00002 0.00252 0.00254 -0.95245 D6 1.13506 0.00030 0.00005 0.01380 0.01385 1.14891 D7 1.05896 0.00007 -0.00011 0.01161 0.01149 1.07045 D8 -3.05613 -0.00019 0.00006 0.00384 0.00390 -3.05223 D9 -0.96608 0.00039 0.00008 0.01512 0.01521 -0.95087 D10 3.05237 0.00019 -0.00034 0.00348 0.00314 3.05551 D11 1.01060 0.00047 -0.00014 0.00651 0.00638 1.01697 D12 -1.09872 0.00020 -0.00021 0.00422 0.00402 -1.09470 D13 -1.06256 -0.00013 -0.00019 -0.00469 -0.00488 -1.06744 D14 -3.10433 0.00015 0.00001 -0.00166 -0.00164 -3.10598 D15 1.06954 -0.00012 -0.00006 -0.00395 -0.00400 1.06554 D16 1.02041 -0.00039 -0.00033 -0.00845 -0.00879 1.01163 D17 -1.02136 -0.00011 -0.00012 -0.00542 -0.00555 -1.02691 D18 -3.13068 -0.00038 -0.00020 -0.00771 -0.00791 -3.13858 D19 3.00960 -0.00026 -0.00011 -0.01054 -0.01067 2.99893 D20 0.96466 -0.00005 0.00002 -0.00686 -0.00685 0.95782 D21 -1.13550 0.00005 0.00007 -0.00343 -0.00333 -1.13883 D22 0.97506 0.00026 -0.00024 0.02124 0.02099 0.99605 D23 -3.11731 -0.00031 -0.00027 0.00593 0.00567 -3.11164 D24 -0.96356 -0.00010 -0.00008 0.01470 0.01463 -0.94892 D25 3.10815 0.00059 -0.00014 0.02470 0.02455 3.13270 D26 -0.98421 0.00002 -0.00016 0.00939 0.00922 -0.97499 D27 1.16954 0.00023 0.00002 0.01816 0.01819 1.18773 D28 -1.14189 0.00026 -0.00028 0.02065 0.02036 -1.12153 D29 1.04893 -0.00032 -0.00031 0.00534 0.00503 1.05396 D30 -3.08050 -0.00010 -0.00013 0.01411 0.01400 -3.06651 D31 1.00409 0.00039 0.00008 0.00873 0.00881 1.01291 D32 -1.08331 0.00050 0.00003 0.01103 0.01105 -1.07226 D33 3.11189 0.00045 0.00008 0.00985 0.00992 3.12181 D34 -3.07988 -0.00023 0.00009 -0.00604 -0.00595 -3.08582 D35 1.11590 -0.00012 0.00003 -0.00375 -0.00371 1.11219 D36 -0.97208 -0.00017 0.00008 -0.00493 -0.00484 -0.97692 D37 -1.15359 -0.00032 -0.00017 -0.00253 -0.00270 -1.15629 D38 3.04219 -0.00020 -0.00022 -0.00023 -0.00046 3.04173 D39 0.95421 -0.00025 -0.00018 -0.00141 -0.00159 0.95262 D40 -1.09036 -0.00013 -0.00056 0.00391 0.00334 -1.08702 D41 3.13593 -0.00007 -0.00048 0.00574 0.00524 3.14117 D42 1.09982 0.00025 -0.00028 0.01048 0.01020 1.11002 D43 -1.87887 0.00004 -0.00189 0.02344 0.02155 -1.85732 Item Value Threshold Converged? Maximum Force 0.005413 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.070334 0.001800 NO RMS Displacement 0.013992 0.001200 NO Predicted change in Energy=-2.521327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.534465 2.228194 -1.123648 2 6 0 -1.382629 1.809803 -0.585583 3 1 0 -1.533211 2.381946 0.329402 4 1 0 -2.264466 1.918118 -1.212950 5 6 0 -1.138270 0.347350 -0.268893 6 1 0 -0.960381 -0.207231 -1.193424 7 6 0 0.006654 0.106084 0.707729 8 1 0 0.052663 -0.955269 0.943232 9 1 0 -0.210596 0.639575 1.635060 10 6 0 1.372190 0.552573 0.222478 11 1 0 1.370149 1.611253 -0.034274 12 6 0 2.483075 0.257234 1.204259 13 1 0 2.522923 -0.808298 1.418852 14 1 0 2.297198 0.792941 2.133562 15 1 0 3.445029 0.575484 0.807568 16 8 0 -2.369069 -0.105713 0.292277 17 8 0 -2.305706 -1.521653 0.449745 18 1 0 -2.882659 -1.817402 -0.259033 19 8 0 1.680823 -0.053208 -1.077651 20 8 0 1.739569 -1.350170 -1.025389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088094 0.000000 3 H 1.769884 1.089596 0.000000 4 H 1.759837 1.087639 1.768818 0.000000 5 C 2.152385 1.516170 2.157201 2.151017 0.000000 6 H 2.473372 2.148533 3.057936 2.493618 1.092687 7 C 2.854839 2.550573 2.773782 3.482882 1.524090 8 H 3.840723 3.470297 3.745502 4.274876 2.141118 9 H 3.199855 2.770262 2.547530 3.736872 2.137992 10 C 2.873168 3.134106 3.435025 4.141308 2.566315 11 H 2.279234 2.814454 3.025844 3.833258 2.818628 12 C 4.290616 4.534057 4.627130 5.580375 3.910555 13 H 5.003221 5.111316 5.274162 6.105639 4.193846 14 H 4.548371 4.687098 4.522385 5.768357 4.215778 15 H 4.722014 5.174041 5.317408 6.203506 4.713538 16 O 3.289034 2.326565 2.624592 2.524390 1.426550 17 O 4.435563 3.608681 3.981120 3.820770 2.317870 18 H 4.756934 3.938698 4.449920 3.904643 2.780133 19 O 3.180316 3.619072 4.270806 4.412453 2.960038 20 O 4.240940 4.463965 5.145409 5.171961 3.425758 6 7 8 9 10 6 H 0.000000 7 C 2.155854 0.000000 8 H 2.480145 1.088140 0.000000 9 H 3.046240 1.091674 1.758254 0.000000 10 C 2.832484 1.516413 2.129372 2.123245 0.000000 11 H 3.175199 2.162226 3.046034 2.495914 1.089372 12 C 4.221611 2.530227 2.728589 2.754567 1.511683 13 H 4.395302 2.770090 2.519921 3.100840 2.146501 14 H 4.762457 2.784127 3.084001 2.561456 2.136740 15 H 4.901454 3.471703 3.724212 3.748659 2.153954 16 O 2.049883 2.421058 2.647693 2.649061 3.799373 17 O 2.497521 2.839559 2.475122 3.235021 4.228591 18 H 2.675984 3.603131 3.287070 4.094416 4.894116 19 O 2.648223 2.452712 2.747469 3.378788 1.467160 20 O 2.936711 2.850853 2.622416 3.852300 2.304901 11 12 13 14 15 11 H 0.000000 12 C 2.146145 0.000000 13 H 3.048720 1.087656 0.000000 14 H 2.495709 1.088640 1.767973 0.000000 15 H 2.467112 1.088119 1.771666 1.767219 0.000000 16 O 4.127513 4.950429 5.068963 5.096269 5.876504 17 O 4.853998 5.163928 4.976315 5.420269 6.131637 18 H 5.467410 5.936029 5.749253 6.274497 6.848589 19 O 1.988865 2.438666 2.740770 3.377539 2.657390 20 O 3.144648 2.847434 2.623278 3.857829 3.158555 16 17 18 19 20 16 O 0.000000 17 O 1.426078 0.000000 18 H 1.870186 0.960577 0.000000 19 O 4.275639 4.514608 4.960634 0.000000 20 O 4.490638 4.309255 4.708566 1.299343 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 -0.500794 2.236502 -1.106367 2 6 0 -1.354225 1.821220 -0.574255 3 1 0 -1.501307 2.385896 0.345922 4 1 0 -2.233529 1.944238 -1.202466 5 6 0 -1.124870 0.353441 -0.271277 6 1 0 -0.950289 -0.193850 -1.200770 7 6 0 0.015414 0.091521 0.705453 8 1 0 0.050529 -0.972468 0.930717 9 1 0 -0.198737 0.618082 1.637453 10 6 0 1.386345 0.529327 0.227558 11 1 0 1.395219 1.590420 -0.018883 12 6 0 2.492052 0.213621 1.208847 13 1 0 2.521013 -0.854282 1.413148 14 1 0 2.309289 0.742073 2.142910 15 1 0 3.457968 0.526287 0.817377 16 8 0 -2.361308 -0.092993 0.282764 17 8 0 -2.312122 -1.510947 0.426584 18 1 0 -2.890313 -1.794145 -0.286299 19 8 0 1.692021 -0.066791 -1.077725 20 8 0 1.737991 -1.364711 -1.037959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3148677 0.9529931 0.8684743 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 498.9131542674 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 = 498.9010589592 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002249 0.000751 0.001972 Ang= -0.35 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) = -497.865053896 A.U. after 15 cycles NFock= 15 Conv=0.65D-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 0.000468939 0.000040276 -0.000209862 2 6 -0.000099497 -0.000192221 0.000231774 3 1 -0.000142947 0.000472949 0.000421209 4 1 -0.000492054 0.000105533 -0.000250616 5 6 -0.000488180 -0.000618648 -0.000455871 6 1 0.000333740 -0.000294564 -0.000620368 7 6 -0.000121195 -0.000353020 0.000079105 8 1 -0.000258510 -0.000730698 0.000250244 9 1 0.000006996 0.000264655 0.000467978 10 6 0.000033591 0.000258469 -0.001019329 11 1 -0.000034400 0.000438389 -0.000347831 12 6 0.000086253 -0.000269748 0.000075304 13 1 0.000188122 -0.000644664 0.000219161 14 1 -0.000059700 0.000194219 0.000487706 15 1 0.000445581 0.000129254 -0.000168369 16 8 -0.000285123 -0.000893433 0.000416426 17 8 0.001394097 0.001790360 0.001457228 18 1 -0.000916582 -0.000249013 -0.001503892 19 8 0.000014219 0.001208238 0.000050300 20 8 -0.000073351 -0.000656332 0.000419701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790360 RMS 0.000573100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736285 RMS 0.000409012 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= -2.21D-04 DEPred=-2.52D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 7.4480D-01 2.4915D-01 Trust test= 8.78D-01 RLast= 8.30D-02 DXMaxT set to 4.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00387 0.00401 0.00463 0.00510 Eigenvalues --- 0.00572 0.01163 0.03333 0.03964 0.04028 Eigenvalues --- 0.04604 0.04809 0.05047 0.05609 0.05659 Eigenvalues --- 0.05682 0.05813 0.07700 0.07772 0.08695 Eigenvalues --- 0.12516 0.15767 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16320 0.16770 0.17194 Eigenvalues --- 0.19440 0.19871 0.22118 0.24896 0.25483 Eigenvalues --- 0.28976 0.29619 0.29801 0.30418 0.33879 Eigenvalues --- 0.33962 0.34126 0.34182 0.34232 0.34245 Eigenvalues --- 0.34267 0.34291 0.34348 0.34658 0.35998 Eigenvalues --- 0.37487 0.40396 0.53952 0.59318 RFO step: Lambda=-6.87253717D-05 EMin= 2.94520086D-03 Quartic linear search produced a step of -0.10406. Iteration 1 RMS(Cart)= 0.01372816 RMS(Int)= 0.00044310 Iteration 2 RMS(Cart)= 0.00044056 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05620 0.00049 0.00021 0.00081 0.00102 2.05722 R2 2.05904 0.00062 0.00014 0.00131 0.00146 2.06050 R3 2.05534 0.00055 0.00016 0.00111 0.00126 2.05660 R4 2.86515 0.00041 -0.00012 0.00158 0.00146 2.86661 R5 2.06488 0.00073 0.00000 0.00193 0.00193 2.06681 R6 2.88011 0.00053 -0.00031 0.00239 0.00208 2.88219 R7 2.69579 -0.00023 0.00034 -0.00123 -0.00089 2.69490 R8 2.05629 0.00076 0.00021 0.00151 0.00171 2.05800 R9 2.06297 0.00053 0.00018 0.00099 0.00117 2.06414 R10 2.86561 0.00082 -0.00034 0.00332 0.00298 2.86859 R11 2.05861 0.00051 0.00012 0.00106 0.00118 2.05980 R12 2.85667 0.00100 -0.00011 0.00326 0.00315 2.85981 R13 2.77253 -0.00066 0.00041 -0.00259 -0.00218 2.77035 R14 2.05537 0.00068 0.00016 0.00143 0.00159 2.05696 R15 2.05723 0.00052 0.00019 0.00096 0.00114 2.05838 R16 2.05625 0.00049 0.00014 0.00100 0.00113 2.05738 R17 2.69490 -0.00152 0.00146 -0.00686 -0.00540 2.68949 R18 1.81523 0.00174 0.00038 0.00213 0.00251 1.81773 R19 2.45540 0.00067 0.00108 -0.00142 -0.00035 2.45506 A1 1.89766 0.00000 0.00008 -0.00025 -0.00017 1.89749 A2 1.88438 0.00010 0.00021 -0.00010 0.00012 1.88450 A3 1.92682 -0.00030 -0.00042 -0.00084 -0.00126 1.92557 A4 1.89656 -0.00016 0.00009 -0.00086 -0.00078 1.89579 A5 1.93196 0.00030 0.00018 0.00134 0.00152 1.93348 A6 1.92539 0.00006 -0.00012 0.00065 0.00053 1.92592 A7 1.91672 -0.00001 0.00045 -0.00011 0.00033 1.91705 A8 1.99063 0.00019 -0.00006 0.00021 0.00016 1.99079 A9 1.82291 -0.00005 -0.00063 0.00051 -0.00012 1.82279 A10 1.91722 -0.00008 0.00037 -0.00118 -0.00081 1.91641 A11 1.88821 0.00023 0.00044 0.00181 0.00225 1.89046 A12 1.92388 -0.00027 -0.00059 -0.00104 -0.00164 1.92224 A13 1.90165 -0.00017 -0.00015 -0.00057 -0.00072 1.90094 A14 1.89385 0.00016 0.00030 -0.00031 -0.00001 1.89384 A15 2.00955 -0.00012 -0.00067 0.00120 0.00053 2.01009 A16 1.87678 -0.00005 0.00021 -0.00109 -0.00088 1.87590 A17 1.89481 0.00032 0.00037 0.00201 0.00238 1.89719 A18 1.88299 -0.00013 -0.00002 -0.00141 -0.00143 1.88156 A19 1.93893 0.00005 0.00068 -0.00023 0.00045 1.93938 A20 1.97839 -0.00018 0.00002 -0.00107 -0.00105 1.97734 A21 1.92989 0.00010 -0.00077 0.00114 0.00037 1.93026 A22 1.92230 0.00021 0.00077 0.00082 0.00159 1.92390 A23 1.76481 -0.00008 -0.00050 0.00042 -0.00008 1.76473 A24 1.91800 -0.00009 -0.00028 -0.00089 -0.00117 1.91683 A25 1.92459 0.00025 0.00013 0.00112 0.00125 1.92584 A26 1.91006 0.00006 -0.00002 0.00038 0.00037 1.91042 A27 1.93451 -0.00004 -0.00037 0.00057 0.00020 1.93471 A28 1.89643 -0.00013 0.00013 -0.00087 -0.00074 1.89569 A29 1.90294 -0.00012 0.00003 -0.00079 -0.00076 1.90217 A30 1.89466 -0.00002 0.00010 -0.00047 -0.00037 1.89429 A31 1.89699 -0.00115 -0.00206 0.00066 -0.00139 1.89559 A32 1.76964 -0.00056 -0.00259 0.00284 0.00025 1.76989 A33 1.96709 -0.00100 -0.00178 0.00059 -0.00119 1.96590 D1 -1.01087 0.00008 -0.00112 0.00471 0.00360 -1.00727 D2 1.14964 0.00011 -0.00033 0.00323 0.00291 1.15255 D3 -3.03218 -0.00016 -0.00150 0.00241 0.00090 -3.03128 D4 -3.11296 0.00009 -0.00106 0.00470 0.00364 -3.10932 D5 -0.95245 0.00012 -0.00026 0.00322 0.00295 -0.94950 D6 1.14891 -0.00015 -0.00144 0.00239 0.00095 1.14986 D7 1.07045 0.00006 -0.00120 0.00448 0.00328 1.07373 D8 -3.05223 0.00008 -0.00041 0.00300 0.00259 -3.04964 D9 -0.95087 -0.00018 -0.00158 0.00217 0.00059 -0.95028 D10 3.05551 -0.00013 -0.00033 0.00351 0.00319 3.05870 D11 1.01697 -0.00007 -0.00066 0.00530 0.00463 1.02161 D12 -1.09470 0.00006 -0.00042 0.00655 0.00613 -1.08857 D13 -1.06744 -0.00007 0.00051 0.00260 0.00311 -1.06433 D14 -3.10598 0.00000 0.00017 0.00439 0.00456 -3.10142 D15 1.06554 0.00013 0.00042 0.00564 0.00605 1.07159 D16 1.01163 -0.00001 0.00091 0.00345 0.00437 1.01599 D17 -1.02691 0.00006 0.00058 0.00524 0.00581 -1.02110 D18 -3.13858 0.00019 0.00082 0.00649 0.00731 -3.13127 D19 2.99893 0.00015 0.00111 0.00933 0.01045 3.00938 D20 0.95782 0.00008 0.00071 0.00839 0.00910 0.96691 D21 -1.13883 0.00019 0.00035 0.00933 0.00967 -1.12916 D22 0.99605 -0.00001 -0.00218 0.00810 0.00592 1.00197 D23 -3.11164 0.00017 -0.00059 0.00818 0.00759 -3.10405 D24 -0.94892 0.00000 -0.00152 0.00709 0.00556 -0.94336 D25 3.13270 -0.00007 -0.00255 0.00974 0.00719 3.13990 D26 -0.97499 0.00011 -0.00096 0.00982 0.00886 -0.96613 D27 1.18773 -0.00006 -0.00189 0.00873 0.00683 1.19456 D28 -1.12153 -0.00004 -0.00212 0.00876 0.00664 -1.11489 D29 1.05396 0.00014 -0.00052 0.00884 0.00831 1.06228 D30 -3.06651 -0.00003 -0.00146 0.00774 0.00628 -3.06022 D31 1.01291 -0.00003 -0.00092 0.00335 0.00243 1.01534 D32 -1.07226 -0.00005 -0.00115 0.00350 0.00235 -1.06992 D33 3.12181 -0.00003 -0.00103 0.00348 0.00244 3.12425 D34 -3.08582 0.00007 0.00062 0.00288 0.00350 -3.08233 D35 1.11219 0.00004 0.00039 0.00303 0.00341 1.11560 D36 -0.97692 0.00006 0.00050 0.00300 0.00351 -0.97342 D37 -1.15629 0.00004 0.00028 0.00333 0.00361 -1.15267 D38 3.04173 0.00001 0.00005 0.00348 0.00353 3.04526 D39 0.95262 0.00003 0.00017 0.00346 0.00362 0.95624 D40 -1.08702 0.00011 -0.00035 0.00427 0.00392 -1.08310 D41 3.14117 0.00005 -0.00055 0.00384 0.00329 -3.13872 D42 1.11002 -0.00011 -0.00106 0.00306 0.00199 1.11201 D43 -1.85732 0.00040 -0.00224 0.07209 0.06985 -1.78747 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.097863 0.001800 NO RMS Displacement 0.013918 0.001200 NO Predicted change in Energy=-3.769709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.535305 2.221135 -1.135080 2 6 0 -1.383909 1.809249 -0.591628 3 1 0 -1.529551 2.388273 0.320743 4 1 0 -2.267950 1.917899 -1.216991 5 6 0 -1.143041 0.346873 -0.268282 6 1 0 -0.966492 -0.213106 -1.191023 7 6 0 0.002841 0.106625 0.709183 8 1 0 0.047575 -0.955283 0.946609 9 1 0 -0.214564 0.641304 1.636524 10 6 0 1.369684 0.554961 0.224384 11 1 0 1.368845 1.615630 -0.026768 12 6 0 2.481871 0.250082 1.204338 13 1 0 2.522456 -0.817970 1.410351 14 1 0 2.296641 0.777699 2.139092 15 1 0 3.444494 0.571648 0.810307 16 8 0 -2.373329 -0.099333 0.298282 17 8 0 -2.307022 -1.510053 0.474418 18 1 0 -2.830872 -1.819627 -0.270568 19 8 0 1.676732 -0.043561 -1.078177 20 8 0 1.729719 -1.340833 -1.032395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088631 0.000000 3 H 1.770842 1.090368 0.000000 4 H 1.760887 1.088307 1.769495 0.000000 5 C 2.152566 1.516942 2.159550 2.152578 0.000000 6 H 2.472768 2.150217 3.060988 2.497128 1.093708 7 C 2.856932 2.552276 2.775793 3.485305 1.525190 8 H 3.842240 3.472457 3.749453 4.277615 2.142227 9 H 3.206326 2.774189 2.551934 3.740138 2.139403 10 C 2.872848 3.133909 3.431600 4.143373 2.569009 11 H 2.284902 2.816772 3.019675 3.838525 2.824473 12 C 4.296659 4.538805 4.630779 5.586166 3.913818 13 H 5.006523 5.115651 5.280719 6.110310 4.196491 14 H 4.563291 4.697593 4.532117 5.779173 4.220483 15 H 4.726959 5.177891 5.317981 6.209215 4.717983 16 O 3.288986 2.326710 2.626908 2.525149 1.426080 17 O 4.432971 3.606433 3.978068 3.822727 2.314007 18 H 4.727025 3.919888 4.444041 3.896369 2.746361 19 O 3.166259 3.610701 4.260405 4.407620 2.959644 20 O 4.222380 4.451064 5.134204 5.160888 3.418329 6 7 8 9 10 6 H 0.000000 7 C 2.156993 0.000000 8 H 2.479643 1.089046 0.000000 9 H 3.048021 1.092294 1.758917 0.000000 10 C 2.837433 1.517990 2.133171 2.124013 0.000000 11 H 3.186466 2.164413 3.050051 2.494601 1.089998 12 C 4.224158 2.532064 2.728576 2.758732 1.513348 13 H 4.393833 2.773981 2.521696 3.109969 2.149498 14 H 4.766488 2.785049 3.079536 2.564630 2.138918 15 H 4.906930 3.474399 3.726816 3.751825 2.156020 16 O 2.051869 2.420216 2.648349 2.645695 3.800488 17 O 2.500557 2.829175 2.464723 3.218262 4.224330 18 H 2.627557 3.563747 3.242540 4.066725 4.850599 19 O 2.651059 2.453391 2.754115 3.378704 1.466006 20 O 2.926856 2.847865 2.625779 3.851263 2.302858 11 12 13 14 15 11 H 0.000000 12 C 2.149226 0.000000 13 H 3.052628 1.088495 0.000000 14 H 2.500777 1.089245 1.768676 0.000000 15 H 2.469598 1.088718 1.772356 1.767963 0.000000 16 O 4.129240 4.951364 5.071671 5.095723 5.878729 17 O 4.851090 5.154062 4.967777 5.403579 6.125866 18 H 5.431210 5.889336 5.699730 6.232492 6.801963 19 O 1.988258 2.438104 2.740024 3.377807 2.658917 20 O 3.143595 2.846000 2.620844 3.855892 3.161263 16 17 18 19 20 16 O 0.000000 17 O 1.423219 0.000000 18 H 1.868782 0.961904 0.000000 19 O 4.277938 4.520116 4.911734 0.000000 20 O 4.488544 4.312122 4.648507 1.299160 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 -0.498945 2.244224 -1.083738 2 6 0 -1.353566 1.825413 -0.555214 3 1 0 -1.498597 2.381314 0.371523 4 1 0 -2.233694 1.958179 -1.181442 5 6 0 -1.126638 0.352971 -0.269671 6 1 0 -0.950492 -0.183884 -1.206130 7 6 0 0.012541 0.077086 0.706221 8 1 0 0.047147 -0.991080 0.915610 9 1 0 -0.204695 0.588881 1.646423 10 6 0 1.385409 0.526323 0.239623 11 1 0 1.394750 1.593236 0.016676 12 6 0 2.490334 0.186054 1.216137 13 1 0 2.520887 -0.887386 1.393944 14 1 0 2.305176 0.690317 2.163708 15 1 0 3.457498 0.509645 0.835098 16 8 0 -2.363325 -0.097475 0.279333 17 8 0 -2.309815 -1.512882 0.418305 18 1 0 -2.832751 -1.798108 -0.336972 19 8 0 1.693514 -0.040130 -1.076955 20 8 0 1.735281 -1.338566 -1.065341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3173508 0.9525515 0.8708287 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 499.0744422490 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 = 499.0623232886 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007929 0.000180 -0.000303 Ang= -0.91 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) = -497.865088573 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000160934 -0.000009734 -0.000080002 2 6 0.000069231 -0.000109292 0.000058236 3 1 -0.000023059 0.000029928 0.000071154 4 1 -0.000134978 -0.000011411 -0.000027837 5 6 0.000200794 0.000335717 0.000091202 6 1 0.000099167 -0.000006335 -0.000231616 7 6 0.000247795 -0.000142803 0.000054281 8 1 -0.000057323 0.000001748 -0.000000925 9 1 -0.000008007 0.000125244 0.000077033 10 6 -0.000082136 -0.000025400 -0.000134338 11 1 -0.000037703 0.000059373 -0.000029074 12 6 -0.000071461 -0.000057956 0.000063783 13 1 -0.000016028 -0.000095172 -0.000023069 14 1 -0.000029194 0.000043923 0.000123625 15 1 0.000067738 0.000057742 -0.000083838 16 8 -0.000028832 -0.000109977 0.000095980 17 8 0.000048947 0.000197993 0.000401100 18 1 -0.000388956 -0.000428822 -0.000407104 19 8 0.000015684 0.001121923 -0.000198455 20 8 -0.000032613 -0.000976690 0.000179866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121923 RMS 0.000241887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981096 RMS 0.000179064 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.47D-05 DEPred=-3.77D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 7.4480D-01 2.3557D-01 Trust test= 9.20D-01 RLast= 7.85D-02 DXMaxT set to 4.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00288 0.00366 0.00401 0.00459 0.00555 Eigenvalues --- 0.00636 0.01177 0.03306 0.03950 0.04024 Eigenvalues --- 0.04601 0.04832 0.05020 0.05602 0.05654 Eigenvalues --- 0.05684 0.05807 0.07746 0.07765 0.08693 Eigenvalues --- 0.12364 0.15235 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16294 0.16822 0.17210 Eigenvalues --- 0.19448 0.19780 0.22237 0.23728 0.26534 Eigenvalues --- 0.29051 0.29653 0.30028 0.31937 0.33823 Eigenvalues --- 0.33879 0.34132 0.34147 0.34213 0.34239 Eigenvalues --- 0.34253 0.34270 0.34348 0.34556 0.35618 Eigenvalues --- 0.37555 0.42065 0.51952 0.60109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.21803824D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91363 0.08637 Iteration 1 RMS(Cart)= 0.00683409 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 0.00016 -0.00009 0.00064 0.00055 2.05776 R2 2.06050 0.00008 -0.00013 0.00052 0.00040 2.06089 R3 2.05660 0.00012 -0.00011 0.00059 0.00048 2.05708 R4 2.86661 -0.00011 -0.00013 -0.00007 -0.00020 2.86641 R5 2.06681 0.00021 -0.00017 0.00099 0.00082 2.06763 R6 2.88219 0.00000 -0.00018 0.00039 0.00021 2.88240 R7 2.69490 0.00046 0.00008 0.00076 0.00084 2.69574 R8 2.05800 0.00000 -0.00015 0.00038 0.00023 2.05823 R9 2.06414 0.00013 -0.00010 0.00059 0.00049 2.06462 R10 2.86859 -0.00010 -0.00026 0.00030 0.00005 2.86863 R11 2.05980 0.00006 -0.00010 0.00042 0.00032 2.06012 R12 2.85981 0.00003 -0.00027 0.00075 0.00047 2.86029 R13 2.77035 -0.00005 0.00019 -0.00072 -0.00053 2.76982 R14 2.05696 0.00009 -0.00014 0.00058 0.00044 2.05740 R15 2.05838 0.00013 -0.00010 0.00059 0.00049 2.05886 R16 2.05738 0.00011 -0.00010 0.00051 0.00042 2.05780 R17 2.68949 0.00021 0.00047 -0.00085 -0.00039 2.68911 R18 1.81773 0.00066 -0.00022 0.00167 0.00145 1.81918 R19 2.45506 0.00098 0.00003 0.00129 0.00132 2.45638 A1 1.89749 0.00005 0.00001 0.00027 0.00029 1.89778 A2 1.88450 0.00007 -0.00001 0.00049 0.00048 1.88498 A3 1.92557 -0.00010 0.00011 -0.00086 -0.00075 1.92482 A4 1.89579 0.00000 0.00007 -0.00022 -0.00015 1.89563 A5 1.93348 0.00001 -0.00013 0.00036 0.00023 1.93371 A6 1.92592 -0.00002 -0.00005 -0.00002 -0.00007 1.92586 A7 1.91705 -0.00001 -0.00003 -0.00087 -0.00090 1.91615 A8 1.99079 -0.00015 -0.00001 -0.00091 -0.00092 1.98987 A9 1.82279 -0.00002 0.00001 -0.00008 -0.00007 1.82272 A10 1.91641 0.00004 0.00007 -0.00008 -0.00001 1.91640 A11 1.89046 0.00000 -0.00019 0.00146 0.00127 1.89173 A12 1.92224 0.00014 0.00014 0.00061 0.00075 1.92300 A13 1.90094 0.00002 0.00006 -0.00008 -0.00002 1.90092 A14 1.89384 0.00009 0.00000 0.00008 0.00008 1.89392 A15 2.01009 -0.00024 -0.00005 -0.00109 -0.00114 2.00895 A16 1.87590 -0.00002 0.00008 0.00029 0.00037 1.87627 A17 1.89719 0.00015 -0.00021 0.00163 0.00143 1.89862 A18 1.88156 0.00002 0.00012 -0.00076 -0.00064 1.88092 A19 1.93938 0.00002 -0.00004 0.00020 0.00016 1.93954 A20 1.97734 -0.00011 0.00009 -0.00089 -0.00080 1.97654 A21 1.93026 0.00003 -0.00003 -0.00006 -0.00010 1.93016 A22 1.92390 0.00006 -0.00014 0.00102 0.00089 1.92478 A23 1.76473 -0.00002 0.00001 0.00008 0.00008 1.76481 A24 1.91683 0.00004 0.00010 -0.00022 -0.00012 1.91672 A25 1.92584 -0.00005 -0.00011 -0.00003 -0.00014 1.92570 A26 1.91042 0.00004 -0.00003 0.00034 0.00031 1.91074 A27 1.93471 -0.00008 -0.00002 -0.00044 -0.00046 1.93425 A28 1.89569 0.00002 0.00006 -0.00001 0.00005 1.89575 A29 1.90217 0.00005 0.00007 -0.00003 0.00004 1.90222 A30 1.89429 0.00003 0.00003 0.00017 0.00021 1.89449 A31 1.89559 0.00078 0.00012 0.00226 0.00238 1.89798 A32 1.76989 0.00042 -0.00002 0.00218 0.00216 1.77206 A33 1.96590 -0.00039 0.00010 -0.00183 -0.00172 1.96418 D1 -1.00727 0.00003 -0.00031 0.00337 0.00306 -1.00421 D2 1.15255 -0.00004 -0.00025 0.00193 0.00168 1.15422 D3 -3.03128 0.00004 -0.00008 0.00212 0.00204 -3.02924 D4 -3.10932 0.00002 -0.00031 0.00336 0.00305 -3.10627 D5 -0.94950 -0.00004 -0.00025 0.00192 0.00167 -0.94783 D6 1.14986 0.00003 -0.00008 0.00211 0.00203 1.15189 D7 1.07373 0.00003 -0.00028 0.00342 0.00314 1.07686 D8 -3.04964 -0.00003 -0.00022 0.00198 0.00176 -3.04789 D9 -0.95028 0.00004 -0.00005 0.00217 0.00212 -0.94816 D10 3.05870 0.00004 -0.00028 0.00484 0.00456 3.06326 D11 1.02161 0.00000 -0.00040 0.00449 0.00409 1.02570 D12 -1.08857 0.00007 -0.00053 0.00615 0.00562 -1.08295 D13 -1.06433 -0.00006 -0.00027 0.00297 0.00270 -1.06162 D14 -3.10142 -0.00010 -0.00039 0.00262 0.00223 -3.09919 D15 1.07159 -0.00002 -0.00052 0.00428 0.00376 1.07535 D16 1.01599 0.00006 -0.00038 0.00510 0.00473 1.02072 D17 -1.02110 0.00002 -0.00050 0.00476 0.00425 -1.01684 D18 -3.13127 0.00009 -0.00063 0.00641 0.00578 -3.12549 D19 3.00938 0.00001 -0.00090 0.00077 -0.00013 3.00925 D20 0.96691 0.00003 -0.00079 0.00114 0.00036 0.96727 D21 -1.12916 -0.00010 -0.00084 -0.00003 -0.00087 -1.13003 D22 1.00197 0.00001 -0.00051 0.00481 0.00430 1.00627 D23 -3.10405 0.00002 -0.00066 0.00564 0.00499 -3.09907 D24 -0.94336 0.00001 -0.00048 0.00464 0.00416 -0.93920 D25 3.13990 -0.00002 -0.00062 0.00520 0.00458 -3.13871 D26 -0.96613 -0.00001 -0.00077 0.00603 0.00527 -0.96086 D27 1.19456 -0.00002 -0.00059 0.00504 0.00444 1.19901 D28 -1.11489 0.00004 -0.00057 0.00600 0.00542 -1.10947 D29 1.06228 0.00006 -0.00072 0.00683 0.00611 1.06839 D30 -3.06022 0.00005 -0.00054 0.00583 0.00529 -3.05493 D31 1.01534 0.00002 -0.00021 0.00250 0.00229 1.01763 D32 -1.06992 0.00001 -0.00020 0.00231 0.00211 -1.06781 D33 3.12425 0.00000 -0.00021 0.00215 0.00194 3.12619 D34 -3.08233 0.00001 -0.00030 0.00289 0.00258 -3.07974 D35 1.11560 0.00000 -0.00029 0.00270 0.00241 1.11801 D36 -0.97342 -0.00001 -0.00030 0.00254 0.00224 -0.97118 D37 -1.15267 0.00004 -0.00031 0.00340 0.00309 -1.14959 D38 3.04526 0.00003 -0.00030 0.00321 0.00291 3.04816 D39 0.95624 0.00001 -0.00031 0.00305 0.00274 0.95898 D40 -1.08310 0.00007 -0.00034 0.00633 0.00599 -1.07710 D41 -3.13872 0.00005 -0.00028 0.00609 0.00581 -3.13291 D42 1.11201 -0.00003 -0.00017 0.00498 0.00481 1.11682 D43 -1.78747 -0.00014 -0.00603 -0.00501 -0.01105 -1.79851 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.026982 0.001800 NO RMS Displacement 0.006836 0.001200 NO Predicted change in Energy=-6.139348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.530274 2.214419 -1.140572 2 6 0 -1.379786 1.806001 -0.595342 3 1 0 -1.523664 2.387747 0.315827 4 1 0 -2.264408 1.914783 -1.220305 5 6 0 -1.141373 0.344045 -0.268788 6 1 0 -0.963579 -0.217262 -1.190997 7 6 0 0.003693 0.105493 0.710219 8 1 0 0.050347 -0.956617 0.946923 9 1 0 -0.215942 0.639497 1.637727 10 6 0 1.369363 0.558973 0.226825 11 1 0 1.366497 1.621095 -0.018848 12 6 0 2.482326 0.249683 1.204903 13 1 0 2.525752 -0.820048 1.402702 14 1 0 2.295696 0.769747 2.143903 15 1 0 3.444160 0.576878 0.812976 16 8 0 -2.373357 -0.099316 0.297440 17 8 0 -2.312559 -1.509565 0.477631 18 1 0 -2.845150 -1.821124 -0.261296 19 8 0 1.676532 -0.032230 -1.078734 20 8 0 1.724548 -1.330589 -1.038874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088922 0.000000 3 H 1.771430 1.090577 0.000000 4 H 1.761636 1.088562 1.769774 0.000000 5 C 2.152150 1.516837 2.159777 2.152628 0.000000 6 H 2.470500 2.149797 3.061092 2.497725 1.094142 7 C 2.856242 2.551516 2.774355 3.484930 1.525299 8 H 3.840602 3.472164 3.749742 4.277839 2.142399 9 H 3.209070 2.775223 2.552241 3.740443 2.139746 10 C 2.866862 3.128715 3.423732 4.139649 2.568194 11 H 2.282113 2.812225 3.008786 3.835782 2.825374 12 C 4.293855 4.536399 4.627064 5.584413 3.913037 13 H 5.001552 5.112880 5.279111 6.107790 4.194854 14 H 4.567380 4.699623 4.532912 5.781310 4.220869 15 H 4.721654 5.173447 5.310901 6.205801 4.717153 16 O 3.289104 2.326903 2.628269 2.524285 1.426524 17 O 4.434319 3.607536 3.979646 3.822494 2.316180 18 H 4.734700 3.926184 4.449044 3.900508 2.755154 19 O 3.149801 3.599144 4.247627 4.397943 2.956041 20 O 4.202576 4.435291 5.119777 5.145593 3.407482 6 7 8 9 10 6 H 0.000000 7 C 2.157408 0.000000 8 H 2.478991 1.089167 0.000000 9 H 3.048718 1.092552 1.759461 0.000000 10 C 2.838200 1.518015 2.134328 2.123752 0.000000 11 H 3.191041 2.164676 3.051158 2.492366 1.090168 12 C 4.222870 2.531624 2.726945 2.760424 1.513599 13 H 4.389312 2.774336 2.520717 3.114867 2.149795 14 H 4.766405 2.783875 3.074847 2.565444 2.139557 15 H 4.906601 3.474129 3.726595 3.752397 2.156078 16 O 2.053493 2.421302 2.651629 2.645119 3.800827 17 O 2.504818 2.833291 2.471703 3.218710 4.230639 18 H 2.641407 3.573738 3.254393 4.071079 4.864694 19 O 2.648967 2.453102 2.757218 3.378141 1.465728 20 O 2.913532 2.843062 2.624155 3.848498 2.301868 11 12 13 14 15 11 H 0.000000 12 C 2.150211 0.000000 13 H 3.053498 1.088730 0.000000 14 H 2.503137 1.089504 1.769110 0.000000 15 H 2.469616 1.088939 1.772752 1.768483 0.000000 16 O 4.128724 4.952065 5.073690 5.095562 5.879330 17 O 4.856231 5.158953 4.973978 5.404419 6.132334 18 H 5.444780 5.900846 5.711186 6.239062 6.816149 19 O 1.988206 2.437986 2.738495 3.378153 2.659716 20 O 3.143420 2.847107 2.619900 3.855864 3.166203 16 17 18 19 20 16 O 0.000000 17 O 1.423014 0.000000 18 H 1.870668 0.962671 0.000000 19 O 4.277845 4.529640 4.930918 0.000000 20 O 4.482700 4.316255 4.661266 1.299858 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 -0.484986 2.245353 -1.072813 2 6 0 -1.342140 1.829221 -0.545678 3 1 0 -1.483619 2.381630 0.383938 4 1 0 -2.222186 1.969844 -1.170748 5 6 0 -1.123082 0.354274 -0.267580 6 1 0 -0.947387 -0.177753 -1.207381 7 6 0 0.014012 0.068834 0.708166 8 1 0 0.046619 -1.001145 0.909072 9 1 0 -0.203877 0.573910 1.652143 10 6 0 1.387510 0.521591 0.246771 11 1 0 1.398733 1.591348 0.037105 12 6 0 2.491653 0.165884 1.219047 13 1 0 2.521139 -0.910360 1.380800 14 1 0 2.306539 0.656236 2.174194 15 1 0 3.459356 0.494300 0.842909 16 8 0 -2.363205 -0.092802 0.277569 17 8 0 -2.320375 -1.508964 0.410302 18 1 0 -2.852920 -1.788881 -0.341215 19 8 0 1.694161 -0.028971 -1.076560 20 8 0 1.726278 -1.328426 -1.080357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3198647 0.9518112 0.8717320 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 499.1038369188 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 = 499.0917121820 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004214 0.000005 0.001549 Ang= -0.51 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) = -497.865093905 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000052214 -0.000032717 -0.000006481 2 6 -0.000046904 0.000048488 0.000005155 3 1 0.000007570 -0.000025149 -0.000041797 4 1 0.000029385 -0.000006406 0.000040287 5 6 0.000111964 0.000010091 -0.000033483 6 1 -0.000074078 0.000006187 0.000102163 7 6 -0.000020044 -0.000063245 0.000107531 8 1 0.000012508 0.000103108 -0.000009479 9 1 -0.000019628 0.000013118 -0.000055940 10 6 -0.000057861 -0.000104208 0.000015664 11 1 -0.000016678 -0.000051802 0.000099587 12 6 0.000037755 0.000052623 0.000005164 13 1 -0.000045137 0.000060797 -0.000058486 14 1 -0.000000007 -0.000028102 -0.000037234 15 1 -0.000026925 0.000006084 0.000017051 16 8 -0.000105669 0.000163191 -0.000108468 17 8 0.000071903 -0.000210165 -0.000026482 18 1 0.000068277 0.000126969 0.000074632 19 8 0.000082179 0.000367798 -0.000026035 20 8 0.000043603 -0.000436662 -0.000063347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436662 RMS 0.000098558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436641 RMS 0.000076041 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= -5.33D-06 DEPred=-6.14D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 7.4480D-01 8.1983D-02 Trust test= 8.69D-01 RLast= 2.73D-02 DXMaxT set to 4.43D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00255 0.00330 0.00401 0.00456 0.00564 Eigenvalues --- 0.00631 0.01172 0.03275 0.03999 0.04212 Eigenvalues --- 0.04609 0.04828 0.05205 0.05605 0.05652 Eigenvalues --- 0.05690 0.05810 0.07729 0.07785 0.08674 Eigenvalues --- 0.12455 0.15473 0.15993 0.16000 0.16000 Eigenvalues --- 0.16063 0.16137 0.16340 0.16774 0.17505 Eigenvalues --- 0.19580 0.19835 0.22401 0.25963 0.28389 Eigenvalues --- 0.29100 0.29672 0.30270 0.32440 0.33870 Eigenvalues --- 0.33930 0.34122 0.34150 0.34200 0.34250 Eigenvalues --- 0.34268 0.34278 0.34350 0.35879 0.36554 Eigenvalues --- 0.37970 0.42980 0.51722 0.58193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.72388001D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89587 0.11134 -0.00721 Iteration 1 RMS(Cart)= 0.00378309 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000725 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 2.05776 -0.00005 -0.00005 0.00006 0.00001 2.05777 R2 2.06089 -0.00005 -0.00003 0.00000 -0.00003 2.06087 R3 2.05708 -0.00005 -0.00004 0.00004 0.00000 2.05708 R4 2.86641 0.00000 0.00003 -0.00007 -0.00004 2.86637 R5 2.06763 -0.00010 -0.00007 0.00001 -0.00006 2.06756 R6 2.88240 0.00000 -0.00001 0.00008 0.00007 2.88247 R7 2.69574 -0.00008 -0.00009 0.00010 0.00001 2.69575 R8 2.05823 -0.00010 -0.00001 -0.00018 -0.00019 2.05803 R9 2.06462 -0.00004 -0.00004 0.00007 0.00002 2.06465 R10 2.86863 -0.00001 0.00002 -0.00001 0.00000 2.86864 R11 2.06012 -0.00007 -0.00002 -0.00008 -0.00010 2.06001 R12 2.86029 -0.00009 -0.00003 -0.00011 -0.00013 2.86016 R13 2.76982 0.00013 0.00004 0.00018 0.00022 2.77004 R14 2.05740 -0.00007 -0.00003 -0.00003 -0.00007 2.05733 R15 2.05886 -0.00005 -0.00004 0.00005 0.00000 2.05887 R16 2.05780 -0.00003 -0.00004 0.00007 0.00003 2.05783 R17 2.68911 0.00009 0.00000 0.00011 0.00011 2.68922 R18 1.81918 -0.00014 -0.00013 0.00025 0.00012 1.81930 R19 2.45638 0.00044 -0.00014 0.00106 0.00092 2.45729 A1 1.89778 0.00001 -0.00003 0.00025 0.00022 1.89800 A2 1.88498 0.00000 -0.00005 0.00008 0.00003 1.88500 A3 1.92482 -0.00001 0.00007 -0.00026 -0.00019 1.92462 A4 1.89563 0.00000 0.00001 -0.00009 -0.00008 1.89555 A5 1.93371 0.00001 -0.00001 0.00015 0.00014 1.93385 A6 1.92586 -0.00001 0.00001 -0.00012 -0.00010 1.92575 A7 1.91615 -0.00001 0.00010 -0.00001 0.00008 1.91624 A8 1.98987 0.00011 0.00010 0.00042 0.00051 1.99038 A9 1.82272 -0.00002 0.00001 -0.00015 -0.00014 1.82258 A10 1.91640 -0.00002 -0.00001 0.00010 0.00010 1.91650 A11 1.89173 -0.00001 -0.00012 -0.00033 -0.00044 1.89128 A12 1.92300 -0.00005 -0.00009 -0.00008 -0.00017 1.92282 A13 1.90092 -0.00001 0.00000 0.00009 0.00008 1.90100 A14 1.89392 -0.00005 -0.00001 -0.00035 -0.00035 1.89357 A15 2.00895 0.00009 0.00012 -0.00002 0.00010 2.00905 A16 1.87627 0.00002 -0.00004 0.00019 0.00014 1.87641 A17 1.89862 -0.00003 -0.00013 0.00044 0.00031 1.89893 A18 1.88092 -0.00002 0.00006 -0.00035 -0.00029 1.88063 A19 1.93954 -0.00007 -0.00001 -0.00073 -0.00074 1.93879 A20 1.97654 0.00000 0.00008 -0.00016 -0.00009 1.97645 A21 1.93016 0.00014 0.00001 0.00113 0.00114 1.93130 A22 1.92478 0.00001 -0.00008 -0.00029 -0.00038 1.92441 A23 1.76481 0.00001 -0.00001 0.00023 0.00022 1.76503 A24 1.91672 -0.00009 0.00000 -0.00012 -0.00011 1.91660 A25 1.92570 -0.00009 0.00002 -0.00060 -0.00057 1.92513 A26 1.91074 0.00001 -0.00003 0.00017 0.00014 1.91088 A27 1.93425 0.00002 0.00005 -0.00002 0.00003 1.93428 A28 1.89575 0.00003 -0.00001 0.00014 0.00012 1.89587 A29 1.90222 0.00004 -0.00001 0.00017 0.00016 1.90238 A30 1.89449 0.00000 -0.00002 0.00015 0.00013 1.89462 A31 1.89798 -0.00026 -0.00026 -0.00017 -0.00043 1.89755 A32 1.77206 -0.00016 -0.00022 -0.00020 -0.00042 1.77163 A33 1.96418 0.00020 0.00017 0.00012 0.00029 1.96447 D1 -1.00421 -0.00001 -0.00029 0.00305 0.00276 -1.00145 D2 1.15422 0.00004 -0.00015 0.00348 0.00333 1.15755 D3 -3.02924 0.00003 -0.00021 0.00352 0.00331 -3.02593 D4 -3.10627 -0.00002 -0.00029 0.00281 0.00252 -3.10374 D5 -0.94783 0.00003 -0.00015 0.00324 0.00309 -0.94474 D6 1.15189 0.00001 -0.00020 0.00328 0.00307 1.15496 D7 1.07686 -0.00002 -0.00030 0.00291 0.00261 1.07947 D8 -3.04789 0.00003 -0.00016 0.00334 0.00317 -3.04471 D9 -0.94816 0.00002 -0.00022 0.00337 0.00315 -0.94501 D10 3.06326 -0.00002 -0.00045 0.00196 0.00151 3.06477 D11 1.02570 -0.00001 -0.00039 0.00188 0.00149 1.02719 D12 -1.08295 -0.00001 -0.00054 0.00260 0.00206 -1.08089 D13 -1.06162 0.00003 -0.00026 0.00233 0.00207 -1.05955 D14 -3.09919 0.00004 -0.00020 0.00225 0.00205 -3.09714 D15 1.07535 0.00004 -0.00035 0.00297 0.00262 1.07797 D16 1.02072 -0.00002 -0.00046 0.00194 0.00148 1.02220 D17 -1.01684 -0.00002 -0.00040 0.00186 0.00146 -1.01538 D18 -3.12549 -0.00002 -0.00055 0.00258 0.00203 -3.12347 D19 3.00925 -0.00002 0.00009 0.00160 0.00169 3.01093 D20 0.96727 0.00002 0.00003 0.00183 0.00186 0.96913 D21 -1.13003 0.00007 0.00016 0.00196 0.00212 -1.12791 D22 1.00627 0.00003 -0.00040 0.00424 0.00383 1.01010 D23 -3.09907 -0.00001 -0.00046 0.00314 0.00268 -3.09639 D24 -0.93920 -0.00002 -0.00039 0.00373 0.00334 -0.93586 D25 -3.13871 0.00005 -0.00042 0.00468 0.00426 -3.13446 D26 -0.96086 0.00001 -0.00048 0.00359 0.00310 -0.95776 D27 1.19901 0.00000 -0.00041 0.00418 0.00376 1.20277 D28 -1.10947 0.00005 -0.00052 0.00495 0.00443 -1.10503 D29 1.06839 0.00001 -0.00058 0.00385 0.00328 1.07166 D30 -3.05493 0.00000 -0.00051 0.00444 0.00394 -3.05099 D31 1.01763 0.00007 -0.00022 0.00305 0.00283 1.02045 D32 -1.06781 0.00008 -0.00020 0.00314 0.00294 -1.06487 D33 3.12619 0.00007 -0.00018 0.00285 0.00267 3.12886 D34 -3.07974 -0.00001 -0.00024 0.00172 0.00148 -3.07826 D35 1.11801 0.00000 -0.00023 0.00182 0.00159 1.11960 D36 -0.97118 -0.00001 -0.00021 0.00153 0.00132 -0.96985 D37 -1.14959 -0.00005 -0.00030 0.00178 0.00149 -1.14810 D38 3.04816 -0.00004 -0.00028 0.00188 0.00160 3.04976 D39 0.95898 -0.00005 -0.00026 0.00159 0.00133 0.96031 D40 -1.07710 -0.00002 -0.00060 0.00037 -0.00022 -1.07733 D41 -3.13291 -0.00001 -0.00058 0.00062 0.00004 -3.13287 D42 1.11682 0.00001 -0.00049 0.00089 0.00040 1.11722 D43 -1.79851 0.00001 0.00165 -0.00115 0.00051 -1.79801 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012838 0.001800 NO RMS Displacement 0.003784 0.001200 NO Predicted change in Energy=-1.310283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.530719 2.211256 -1.146783 2 6 0 -1.379157 1.805148 -0.598159 3 1 0 -1.519988 2.389152 0.312025 4 1 0 -2.265422 1.913359 -1.220885 5 6 0 -1.141343 0.343687 -0.269057 6 1 0 -0.964069 -0.219415 -1.190231 7 6 0 0.003281 0.105628 0.710645 8 1 0 0.050119 -0.956300 0.947661 9 1 0 -0.217298 0.639953 1.637758 10 6 0 1.369053 0.559936 0.228313 11 1 0 1.366020 1.622937 -0.013276 12 6 0 2.481862 0.247721 1.205528 13 1 0 2.526276 -0.822913 1.397943 14 1 0 2.293998 0.762953 2.146945 15 1 0 3.443485 0.578017 0.815647 16 8 0 -2.373705 -0.098095 0.297600 17 8 0 -2.312217 -1.507811 0.482140 18 1 0 -2.843779 -1.821585 -0.256670 19 8 0 1.677041 -0.026519 -1.079322 20 8 0 1.725384 -1.325497 -1.044503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088925 0.000000 3 H 1.771559 1.090563 0.000000 4 H 1.761655 1.088561 1.769707 0.000000 5 C 2.151994 1.516816 2.159850 2.152534 0.000000 6 H 2.469380 2.149814 3.061117 2.498636 1.094108 7 C 2.858123 2.551954 2.773756 3.485070 1.525336 8 H 3.841547 3.472461 3.749842 4.277764 2.142417 9 H 3.212615 2.776133 2.552305 3.740082 2.139527 10 C 2.868254 3.128301 3.420467 4.140210 2.568312 11 H 2.286609 2.812701 3.003656 3.837973 2.826442 12 C 4.297032 4.537216 4.625891 5.585565 3.912956 13 H 5.002702 5.113074 5.279093 6.107848 4.194195 14 H 4.574412 4.702534 4.534086 5.783945 4.220712 15 H 4.723653 5.173255 5.307533 6.206627 4.717217 16 O 3.288759 2.326766 2.629721 2.522591 1.426529 17 O 4.433800 3.607401 3.980312 3.821896 2.315878 18 H 4.733535 3.926184 4.450409 3.900515 2.754423 19 O 3.144263 3.595395 4.241734 4.396155 2.955820 20 O 4.196318 4.431516 5.115782 5.142746 3.406702 6 7 8 9 10 6 H 0.000000 7 C 2.157487 0.000000 8 H 2.478338 1.089065 0.000000 9 H 3.048558 1.092565 1.759480 0.000000 10 C 2.839563 1.518016 2.134483 2.123546 0.000000 11 H 3.195121 2.164104 3.050813 2.489793 1.090113 12 C 4.222833 2.531494 2.725717 2.761546 1.513529 13 H 4.386954 2.774900 2.520297 3.118444 2.149295 14 H 4.766213 2.782520 3.070684 2.565347 2.139599 15 H 4.907747 3.474073 3.726458 3.752471 2.156051 16 O 2.053152 2.421192 2.652172 2.644017 3.800795 17 O 2.504854 2.831418 2.470123 3.215125 4.229865 18 H 2.640416 3.571498 3.251734 4.067730 4.863620 19 O 2.650467 2.454164 2.760440 3.378644 1.465844 20 O 2.911669 2.845049 2.628980 3.851173 2.302584 11 12 13 14 15 11 H 0.000000 12 C 2.149838 0.000000 13 H 3.052853 1.088693 0.000000 14 H 2.503451 1.089505 1.769161 0.000000 15 H 2.468771 1.088955 1.772836 1.768580 0.000000 16 O 4.128454 4.951812 5.074044 5.094008 5.879217 17 O 4.855559 5.156392 4.971800 5.398625 6.131070 18 H 5.444849 5.897669 5.707239 6.233293 6.814517 19 O 1.988440 2.437927 2.737204 3.378269 2.660206 20 O 3.144175 2.847791 2.619076 3.856201 3.167869 16 17 18 19 20 16 O 0.000000 17 O 1.423073 0.000000 18 H 1.870456 0.962732 0.000000 19 O 4.278969 4.532833 4.933238 0.000000 20 O 4.484449 4.320428 4.663050 1.300344 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 -0.483882 2.247053 -1.067545 2 6 0 -1.340497 1.830662 -0.539730 3 1 0 -1.479346 2.380494 0.391792 4 1 0 -2.221699 1.974282 -1.162482 5 6 0 -1.122830 0.354591 -0.266665 6 1 0 -0.947217 -0.174390 -1.208160 7 6 0 0.013008 0.064048 0.709095 8 1 0 0.045232 -1.006818 0.904722 9 1 0 -0.206299 0.564593 1.655169 10 6 0 1.387123 0.519458 0.252166 11 1 0 1.398741 1.591018 0.052244 12 6 0 2.490239 0.155321 1.222376 13 1 0 2.520191 -0.922475 1.373084 14 1 0 2.303323 0.635818 2.182171 15 1 0 3.458159 0.488344 0.850826 16 8 0 -2.363882 -0.093280 0.275725 17 8 0 -2.321037 -1.509783 0.405419 18 1 0 -2.852150 -1.787767 -0.347905 19 8 0 1.695400 -0.019454 -1.075703 20 8 0 1.727354 -1.319311 -1.091361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3199738 0.9511546 0.8722258 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 499.0904083491 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 = 499.0782799509 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002877 0.000203 0.000071 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865095585 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041622 -0.000015970 0.000007107 2 6 0.000020655 0.000043574 0.000003832 3 1 0.000011833 -0.000017734 -0.000035214 4 1 0.000034630 -0.000015176 0.000029915 5 6 0.000042404 -0.000027782 -0.000021746 6 1 -0.000024675 0.000019776 0.000070098 7 6 -0.000006215 -0.000035208 -0.000012401 8 1 0.000000497 0.000048677 -0.000003775 9 1 0.000004407 -0.000004337 -0.000048884 10 6 -0.000021168 -0.000032032 0.000020629 11 1 -0.000013261 -0.000018726 0.000002458 12 6 0.000045952 0.000017163 -0.000012020 13 1 -0.000008062 0.000035536 -0.000018070 14 1 0.000002826 -0.000030360 -0.000042920 15 1 -0.000035894 -0.000008531 0.000027760 16 8 -0.000058095 0.000116637 -0.000039063 17 8 -0.000060650 -0.000206106 -0.000119099 18 1 0.000101787 0.000095455 0.000140648 19 8 0.000015521 -0.000000585 0.000047690 20 8 -0.000010871 0.000035729 0.000003053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206106 RMS 0.000051179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195465 RMS 0.000032221 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= -1.68D-06 DEPred=-1.31D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 7.4480D-01 5.0919D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 4.43D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00334 0.00399 0.00454 0.00567 Eigenvalues --- 0.00624 0.01208 0.03206 0.04029 0.04315 Eigenvalues --- 0.04618 0.04817 0.05157 0.05596 0.05658 Eigenvalues --- 0.05687 0.05802 0.07731 0.07796 0.08678 Eigenvalues --- 0.12453 0.15694 0.15906 0.16000 0.16007 Eigenvalues --- 0.16044 0.16151 0.16322 0.16777 0.17166 Eigenvalues --- 0.19782 0.20133 0.22389 0.25420 0.28013 Eigenvalues --- 0.29185 0.29684 0.30278 0.32160 0.33872 Eigenvalues --- 0.33984 0.34127 0.34190 0.34217 0.34266 Eigenvalues --- 0.34272 0.34333 0.34359 0.35640 0.37057 Eigenvalues --- 0.38136 0.42879 0.54356 0.64121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.83661971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36000 -0.31368 -0.05365 0.00733 Iteration 1 RMS(Cart)= 0.00502300 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 -0.00004 0.00002 -0.00009 -0.00007 2.05770 R2 2.06087 -0.00004 0.00000 -0.00008 -0.00008 2.06078 R3 2.05708 -0.00005 0.00001 -0.00011 -0.00009 2.05699 R4 2.86637 -0.00001 -0.00003 0.00002 -0.00001 2.86635 R5 2.06756 -0.00007 0.00000 -0.00017 -0.00016 2.06740 R6 2.88247 -0.00004 0.00002 -0.00009 -0.00007 2.88240 R7 2.69575 0.00001 0.00005 0.00006 0.00011 2.69586 R8 2.05803 -0.00005 -0.00007 -0.00011 -0.00019 2.05785 R9 2.06465 -0.00004 0.00002 -0.00010 -0.00008 2.06457 R10 2.86864 -0.00003 -0.00002 -0.00002 -0.00004 2.86860 R11 2.06001 -0.00002 -0.00003 -0.00001 -0.00004 2.05997 R12 2.86016 -0.00003 -0.00005 0.00003 -0.00001 2.86014 R13 2.77004 -0.00006 0.00007 -0.00032 -0.00025 2.76979 R14 2.05733 -0.00004 -0.00002 -0.00006 -0.00008 2.05725 R15 2.05887 -0.00005 0.00002 -0.00013 -0.00012 2.05875 R16 2.05783 -0.00004 0.00002 -0.00011 -0.00008 2.05774 R17 2.68922 0.00011 0.00006 0.00021 0.00027 2.68949 R18 1.81930 -0.00020 0.00009 -0.00032 -0.00023 1.81907 R19 2.45729 -0.00004 0.00039 -0.00003 0.00037 2.45766 A1 1.89800 0.00000 0.00009 0.00006 0.00015 1.89815 A2 1.88500 0.00000 0.00003 -0.00006 -0.00002 1.88498 A3 1.92462 0.00001 -0.00010 0.00000 -0.00010 1.92452 A4 1.89555 0.00000 -0.00003 0.00000 -0.00003 1.89551 A5 1.93385 0.00001 0.00005 0.00018 0.00023 1.93407 A6 1.92575 -0.00002 -0.00004 -0.00018 -0.00022 1.92553 A7 1.91624 0.00001 -0.00001 -0.00003 -0.00005 1.91619 A8 1.99038 -0.00002 0.00014 -0.00011 0.00003 1.99042 A9 1.82258 0.00001 -0.00005 0.00018 0.00013 1.82271 A10 1.91650 0.00001 0.00004 -0.00001 0.00003 1.91653 A11 1.89128 -0.00002 -0.00012 -0.00017 -0.00029 1.89099 A12 1.92282 0.00001 -0.00002 0.00014 0.00012 1.92295 A13 1.90100 0.00000 0.00003 0.00018 0.00021 1.90121 A14 1.89357 -0.00001 -0.00012 -0.00028 -0.00040 1.89316 A15 2.00905 0.00001 -0.00002 0.00001 0.00000 2.00905 A16 1.87641 0.00001 0.00007 0.00007 0.00014 1.87655 A17 1.89893 0.00001 0.00016 0.00044 0.00060 1.89953 A18 1.88063 -0.00001 -0.00012 -0.00043 -0.00055 1.88008 A19 1.93879 -0.00002 -0.00026 -0.00023 -0.00050 1.93830 A20 1.97645 0.00003 -0.00006 0.00017 0.00011 1.97655 A21 1.93130 0.00001 0.00040 0.00015 0.00056 1.93186 A22 1.92441 0.00000 -0.00011 0.00015 0.00005 1.92445 A23 1.76503 0.00000 0.00008 -0.00008 0.00001 1.76504 A24 1.91660 -0.00003 -0.00004 -0.00019 -0.00023 1.91637 A25 1.92513 -0.00002 -0.00022 -0.00015 -0.00038 1.92476 A26 1.91088 0.00000 0.00006 0.00000 0.00006 1.91094 A27 1.93428 0.00002 -0.00001 0.00019 0.00018 1.93446 A28 1.89587 0.00001 0.00005 -0.00004 0.00001 1.89588 A29 1.90238 0.00000 0.00007 0.00001 0.00007 1.90245 A30 1.89462 0.00000 0.00006 0.00000 0.00006 1.89468 A31 1.89755 -0.00007 -0.00003 -0.00014 -0.00017 1.89738 A32 1.77163 -0.00006 -0.00005 -0.00026 -0.00032 1.77131 A33 1.96447 -0.00002 0.00003 -0.00016 -0.00013 1.96435 D1 -1.00145 0.00001 0.00111 0.00225 0.00336 -0.99809 D2 1.15755 0.00001 0.00125 0.00213 0.00338 1.16094 D3 -3.02593 0.00002 0.00128 0.00236 0.00364 -3.02229 D4 -3.10374 0.00000 0.00102 0.00206 0.00308 -3.10066 D5 -0.94474 0.00000 0.00117 0.00194 0.00311 -0.94163 D6 1.15496 0.00001 0.00119 0.00218 0.00337 1.15833 D7 1.07947 0.00000 0.00106 0.00207 0.00313 1.08260 D8 -3.04471 0.00000 0.00120 0.00195 0.00315 -3.04156 D9 -0.94501 0.00001 0.00123 0.00218 0.00341 -0.94160 D10 3.06477 0.00001 0.00073 0.00336 0.00409 3.06886 D11 1.02719 0.00000 0.00069 0.00333 0.00403 1.03122 D12 -1.08089 0.00002 0.00096 0.00408 0.00504 -1.07586 D13 -1.05955 0.00001 0.00085 0.00323 0.00408 -1.05548 D14 -3.09714 0.00000 0.00081 0.00320 0.00401 -3.09312 D15 1.07797 0.00002 0.00107 0.00395 0.00503 1.08299 D16 1.02220 -0.00001 0.00072 0.00310 0.00382 1.02601 D17 -1.01538 -0.00001 0.00068 0.00307 0.00375 -1.01163 D18 -3.12347 0.00001 0.00094 0.00382 0.00476 -3.11870 D19 3.01093 0.00000 0.00052 -0.00006 0.00047 3.01140 D20 0.96913 0.00000 0.00062 -0.00004 0.00059 0.96972 D21 -1.12791 -0.00001 0.00065 0.00000 0.00066 -1.12725 D22 1.01010 -0.00001 0.00154 0.00175 0.00329 1.01339 D23 -3.09639 0.00000 0.00114 0.00190 0.00304 -3.09335 D24 -0.93586 -0.00001 0.00135 0.00189 0.00324 -0.93262 D25 -3.13446 0.00000 0.00169 0.00234 0.00403 -3.13043 D26 -0.95776 0.00001 0.00130 0.00248 0.00378 -0.95398 D27 1.20277 0.00001 0.00151 0.00247 0.00398 1.20675 D28 -1.10503 0.00001 0.00180 0.00242 0.00422 -1.10082 D29 1.07166 0.00002 0.00140 0.00256 0.00397 1.07563 D30 -3.05099 0.00001 0.00162 0.00255 0.00417 -3.04682 D31 1.02045 0.00001 0.00111 0.00155 0.00265 1.02311 D32 -1.06487 0.00002 0.00114 0.00169 0.00283 -1.06204 D33 3.12886 0.00001 0.00103 0.00158 0.00261 3.13148 D34 -3.07826 0.00000 0.00063 0.00148 0.00211 -3.07615 D35 1.11960 0.00001 0.00066 0.00163 0.00229 1.12189 D36 -0.96985 0.00000 0.00055 0.00152 0.00207 -0.96779 D37 -1.14810 -0.00001 0.00065 0.00137 0.00202 -1.14608 D38 3.04976 0.00000 0.00068 0.00152 0.00220 3.05196 D39 0.96031 0.00000 0.00058 0.00140 0.00198 0.96229 D40 -1.07733 -0.00001 0.00017 0.00183 0.00200 -1.07533 D41 -3.13287 0.00001 0.00026 0.00207 0.00233 -3.13054 D42 1.11722 0.00002 0.00035 0.00201 0.00236 1.11959 D43 -1.79801 0.00000 -0.00084 0.00042 -0.00042 -1.79843 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.015617 0.001800 NO RMS Displacement 0.005023 0.001200 NO Predicted change in Energy=-5.335250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.529195 2.205646 -1.154233 2 6 0 -1.376766 1.803195 -0.601662 3 1 0 -1.513575 2.390314 0.307077 4 1 0 -2.264684 1.911339 -1.221954 5 6 0 -1.141199 0.342172 -0.269058 6 1 0 -0.964862 -0.223332 -1.188836 7 6 0 0.003045 0.104658 0.711163 8 1 0 0.051039 -0.957248 0.947597 9 1 0 -0.219011 0.638286 1.638274 10 6 0 1.368403 0.561916 0.230513 11 1 0 1.364124 1.625966 -0.006299 12 6 0 2.481683 0.246524 1.206158 13 1 0 2.528365 -0.825162 1.391824 14 1 0 2.292238 0.755369 2.150655 15 1 0 3.442658 0.581434 0.818744 16 8 0 -2.374322 -0.096631 0.298406 17 8 0 -2.314325 -1.506054 0.486732 18 1 0 -2.846279 -1.820903 -0.251179 19 8 0 1.677179 -0.018255 -1.079588 20 8 0 1.724308 -1.317624 -1.051013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088888 0.000000 3 H 1.771590 1.090519 0.000000 4 H 1.761569 1.088511 1.769609 0.000000 5 C 2.151887 1.516808 2.159972 2.152328 0.000000 6 H 2.467982 2.149709 3.061043 2.499491 1.094021 7 C 2.859569 2.551944 2.772660 3.484772 1.525300 8 H 3.841648 3.472590 3.750261 4.277654 2.142469 9 H 3.217285 2.777539 2.552956 3.739833 2.139165 10 C 2.867098 3.125579 3.413898 4.138832 2.568261 11 H 2.288764 2.810400 2.993925 3.837644 2.827334 12 C 4.298255 4.536416 4.622366 5.585279 3.912887 13 H 5.001688 5.111977 5.277617 6.106849 4.193674 14 H 4.581056 4.704762 4.533877 5.785871 4.220691 15 H 4.722956 5.170793 5.300763 6.205389 4.717235 16 O 3.288636 2.326925 2.631701 2.521004 1.426588 17 O 4.433528 3.607596 3.981853 3.821079 2.315897 18 H 4.732597 3.926372 4.452201 3.900037 2.754362 19 O 3.133591 3.587852 4.231425 4.391115 2.954679 20 O 4.183582 4.422453 5.106574 5.134928 3.402574 6 7 8 9 10 6 H 0.000000 7 C 2.157410 0.000000 8 H 2.476900 1.088967 0.000000 9 H 3.048152 1.092522 1.759458 0.000000 10 C 2.841706 1.517996 2.134834 2.123089 0.000000 11 H 3.200387 2.163716 3.050754 2.487257 1.090091 12 C 4.223202 2.531559 2.724693 2.762961 1.513522 13 H 4.384592 2.775808 2.520303 3.122578 2.148986 14 H 4.766420 2.781361 3.066493 2.565661 2.139589 15 H 4.909609 3.474165 3.726556 3.752690 2.156137 16 O 2.052929 2.421313 2.654145 2.642104 3.800827 17 O 2.504786 2.831071 2.471544 3.211633 4.231387 18 H 2.640296 3.571069 3.252294 4.064503 4.865532 19 O 2.652240 2.454511 2.763244 3.378366 1.465710 20 O 2.906563 2.844449 2.631376 3.851537 2.302531 11 12 13 14 15 11 H 0.000000 12 C 2.149849 0.000000 13 H 3.052578 1.088651 0.000000 14 H 2.504353 1.089443 1.769084 0.000000 15 H 2.468206 1.088911 1.772813 1.768532 0.000000 16 O 4.127489 4.952025 5.075693 5.092496 5.879436 17 O 4.856296 5.156626 4.973374 5.394729 6.132755 18 H 5.446868 5.897903 5.707693 6.229795 6.816648 19 O 1.988319 2.437615 2.735598 3.378056 2.660865 20 O 3.144181 2.848683 2.618488 3.856231 3.170983 16 17 18 19 20 16 O 0.000000 17 O 1.423215 0.000000 18 H 1.870268 0.962610 0.000000 19 O 4.280149 4.538613 4.939380 0.000000 20 O 4.484476 4.325589 4.667257 1.300537 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 -0.477791 2.248161 -1.060149 2 6 0 -1.334557 1.833021 -0.531671 3 1 0 -1.469107 2.379829 0.402207 4 1 0 -2.216755 1.982150 -1.151624 5 6 0 -1.121720 0.355081 -0.265023 6 1 0 -0.947269 -0.170198 -1.208702 7 6 0 0.012583 0.056585 0.710066 8 1 0 0.044106 -1.015608 0.897833 9 1 0 -0.208077 0.550345 1.659336 10 6 0 1.387367 0.515761 0.259027 11 1 0 1.399587 1.589487 0.071240 12 6 0 2.489646 0.140129 1.225789 13 1 0 2.520055 -0.939490 1.362387 14 1 0 2.301131 0.607872 2.191484 15 1 0 3.457763 0.478623 0.859868 16 8 0 -2.364599 -0.091528 0.274371 17 8 0 -2.325634 -1.508808 0.398216 18 1 0 -2.857072 -1.781901 -0.356511 19 8 0 1.696612 -0.008200 -1.074442 20 8 0 1.725309 -1.308056 -1.105207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3215593 0.9503601 0.8729308 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 499.1216859862 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 = 499.1095518388 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003800 0.000173 0.000627 Ang= -0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865096287 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019613 -0.000005349 0.000003827 2 6 0.000015976 0.000013581 0.000003083 3 1 0.000006980 -0.000000724 -0.000008100 4 1 0.000008667 -0.000006183 0.000006587 5 6 -0.000007616 -0.000030433 -0.000026861 6 1 0.000000209 0.000008046 0.000021310 7 6 -0.000006919 0.000007563 -0.000019652 8 1 0.000004586 0.000001777 0.000005691 9 1 -0.000003302 -0.000010185 -0.000005719 10 6 0.000003512 0.000016477 0.000020489 11 1 -0.000003860 0.000000452 -0.000003345 12 6 0.000003839 0.000006719 -0.000022385 13 1 0.000004189 0.000001120 0.000002175 14 1 0.000002259 -0.000010915 -0.000007635 15 1 -0.000018515 -0.000004227 0.000008733 16 8 -0.000002052 0.000071950 -0.000000332 17 8 -0.000018775 -0.000091684 -0.000056230 18 1 0.000038371 0.000032912 0.000058615 19 8 0.000000616 -0.000197350 0.000024566 20 8 -0.000008550 0.000196452 -0.000004818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197350 RMS 0.000042296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195931 RMS 0.000024063 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.02D-07 DEPred=-5.34D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.15D-02 DXMaxT set to 4.43D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00336 0.00398 0.00454 0.00572 Eigenvalues --- 0.00616 0.01209 0.03243 0.04051 0.04339 Eigenvalues --- 0.04643 0.04847 0.05218 0.05597 0.05658 Eigenvalues --- 0.05686 0.05805 0.07747 0.07791 0.08677 Eigenvalues --- 0.12475 0.15693 0.15892 0.16000 0.16015 Eigenvalues --- 0.16089 0.16227 0.16372 0.16948 0.17151 Eigenvalues --- 0.19762 0.20093 0.22416 0.25082 0.27854 Eigenvalues --- 0.29176 0.29688 0.30288 0.32558 0.33871 Eigenvalues --- 0.33969 0.34129 0.34193 0.34235 0.34255 Eigenvalues --- 0.34275 0.34304 0.34351 0.35238 0.36829 Eigenvalues --- 0.38025 0.43319 0.52938 0.69956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.60264952D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48362 -0.60423 0.09174 0.02237 0.00650 Iteration 1 RMS(Cart)= 0.00291396 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 -0.00002 -0.00006 -0.00001 -0.00006 2.05764 R2 2.06078 -0.00001 -0.00006 0.00003 -0.00003 2.06075 R3 2.05699 -0.00001 -0.00007 0.00003 -0.00004 2.05695 R4 2.86635 0.00000 -0.00001 0.00001 0.00000 2.86635 R5 2.06740 -0.00002 -0.00011 0.00002 -0.00009 2.06731 R6 2.88240 -0.00002 -0.00006 0.00001 -0.00005 2.88235 R7 2.69586 -0.00002 0.00003 -0.00007 -0.00003 2.69583 R8 2.05785 0.00000 -0.00008 0.00004 -0.00004 2.05781 R9 2.06457 -0.00001 -0.00006 0.00004 -0.00002 2.06455 R10 2.86860 -0.00002 -0.00004 -0.00002 -0.00006 2.86853 R11 2.05997 0.00000 -0.00002 0.00002 0.00000 2.05997 R12 2.86014 -0.00002 -0.00003 -0.00004 -0.00006 2.86008 R13 2.76979 -0.00002 -0.00012 0.00002 -0.00010 2.76970 R14 2.05725 0.00000 -0.00005 0.00005 0.00000 2.05725 R15 2.05875 -0.00001 -0.00008 0.00004 -0.00004 2.05871 R16 2.05774 -0.00002 -0.00006 -0.00001 -0.00007 2.05767 R17 2.68949 0.00006 0.00016 0.00005 0.00021 2.68970 R18 1.81907 -0.00008 -0.00018 0.00003 -0.00016 1.81891 R19 2.45766 -0.00020 0.00003 -0.00025 -0.00022 2.45744 A1 1.89815 0.00000 0.00004 0.00001 0.00005 1.89820 A2 1.88498 0.00000 -0.00003 -0.00002 -0.00005 1.88493 A3 1.92452 0.00000 0.00001 -0.00005 -0.00004 1.92448 A4 1.89551 0.00000 0.00000 0.00001 0.00001 1.89553 A5 1.93407 0.00001 0.00008 0.00008 0.00016 1.93423 A6 1.92553 -0.00001 -0.00010 -0.00004 -0.00013 1.92539 A7 1.91619 0.00000 -0.00001 0.00002 0.00001 1.91621 A8 1.99042 -0.00001 -0.00002 0.00003 0.00001 1.99043 A9 1.82271 0.00001 0.00008 0.00000 0.00009 1.82280 A10 1.91653 0.00001 0.00001 0.00006 0.00007 1.91659 A11 1.89099 0.00000 -0.00014 0.00012 -0.00001 1.89098 A12 1.92295 -0.00001 0.00007 -0.00024 -0.00017 1.92277 A13 1.90121 0.00000 0.00010 0.00001 0.00010 1.90132 A14 1.89316 0.00000 -0.00015 0.00000 -0.00015 1.89301 A15 2.00905 0.00000 0.00001 0.00000 0.00002 2.00907 A16 1.87655 0.00000 0.00005 -0.00009 -0.00004 1.87651 A17 1.89953 0.00000 0.00020 0.00002 0.00021 1.89974 A18 1.88008 0.00000 -0.00020 0.00005 -0.00015 1.87993 A19 1.93830 0.00000 -0.00016 0.00000 -0.00016 1.93813 A20 1.97655 0.00001 0.00009 -0.00008 0.00001 1.97657 A21 1.93186 -0.00001 0.00013 -0.00001 0.00013 1.93198 A22 1.92445 0.00000 0.00003 0.00008 0.00011 1.92457 A23 1.76504 0.00001 -0.00002 0.00012 0.00010 1.76513 A24 1.91637 -0.00001 -0.00009 -0.00009 -0.00018 1.91619 A25 1.92476 0.00001 -0.00012 0.00001 -0.00010 1.92465 A26 1.91094 0.00000 0.00000 0.00008 0.00008 1.91101 A27 1.93446 0.00000 0.00009 -0.00007 0.00002 1.93448 A28 1.89588 -0.00001 -0.00001 -0.00003 -0.00004 1.89584 A29 1.90245 0.00000 0.00002 0.00000 0.00002 1.90247 A30 1.89468 0.00000 0.00001 0.00002 0.00003 1.89471 A31 1.89738 -0.00004 -0.00009 -0.00014 -0.00024 1.89714 A32 1.77131 -0.00002 -0.00017 0.00001 -0.00015 1.77116 A33 1.96435 0.00000 -0.00004 0.00006 0.00002 1.96437 D1 -0.99809 0.00001 0.00118 0.00098 0.00216 -0.99593 D2 1.16094 0.00001 0.00117 0.00110 0.00227 1.16321 D3 -3.02229 0.00000 0.00130 0.00083 0.00212 -3.02016 D4 -3.10066 0.00000 0.00108 0.00095 0.00202 -3.09864 D5 -0.94163 0.00001 0.00106 0.00107 0.00213 -0.93950 D6 1.15833 0.00000 0.00119 0.00079 0.00198 1.16031 D7 1.08260 0.00000 0.00109 0.00091 0.00199 1.08459 D8 -3.04156 0.00001 0.00107 0.00103 0.00210 -3.03946 D9 -0.94160 -0.00001 0.00120 0.00075 0.00195 -0.93964 D10 3.06886 0.00000 0.00164 0.00079 0.00243 3.07130 D11 1.03122 0.00001 0.00162 0.00089 0.00251 1.03373 D12 -1.07586 0.00001 0.00199 0.00082 0.00280 -1.07305 D13 -1.05548 0.00000 0.00162 0.00089 0.00252 -1.05296 D14 -3.09312 0.00000 0.00160 0.00099 0.00259 -3.09053 D15 1.08299 0.00000 0.00197 0.00092 0.00289 1.08588 D16 1.02601 0.00000 0.00150 0.00093 0.00243 1.02845 D17 -1.01163 0.00000 0.00148 0.00103 0.00251 -1.00912 D18 -3.11870 0.00000 0.00185 0.00096 0.00281 -3.11590 D19 3.01140 0.00000 -0.00004 0.00005 0.00001 3.01141 D20 0.96972 -0.00001 -0.00001 -0.00003 -0.00004 0.96968 D21 -1.12725 -0.00001 0.00002 -0.00004 -0.00001 -1.12726 D22 1.01339 0.00000 0.00097 0.00088 0.00185 1.01524 D23 -3.09335 0.00001 0.00095 0.00093 0.00188 -3.09147 D24 -0.93262 0.00000 0.00101 0.00074 0.00175 -0.93087 D25 -3.13043 0.00000 0.00126 0.00090 0.00216 -3.12827 D26 -0.95398 0.00001 0.00124 0.00095 0.00220 -0.95179 D27 1.20675 0.00000 0.00130 0.00077 0.00206 1.20882 D28 -1.10082 0.00000 0.00130 0.00084 0.00214 -1.09868 D29 1.07563 0.00001 0.00129 0.00088 0.00218 1.07780 D30 -3.04682 0.00000 0.00135 0.00070 0.00205 -3.04478 D31 1.02311 0.00000 0.00086 0.00040 0.00126 1.02437 D32 -1.06204 0.00000 0.00094 0.00039 0.00133 -1.06071 D33 3.13148 0.00000 0.00087 0.00036 0.00123 3.13271 D34 -3.07615 0.00000 0.00074 0.00040 0.00115 -3.07501 D35 1.12189 0.00000 0.00082 0.00039 0.00121 1.12310 D36 -0.96779 0.00000 0.00075 0.00036 0.00112 -0.96667 D37 -1.14608 0.00001 0.00069 0.00054 0.00123 -1.14485 D38 3.05196 0.00001 0.00077 0.00053 0.00129 3.05326 D39 0.96229 0.00001 0.00070 0.00050 0.00119 0.96348 D40 -1.07533 0.00000 0.00079 -0.00007 0.00072 -1.07460 D41 -3.13054 0.00000 0.00093 -0.00013 0.00081 -3.12974 D42 1.11959 0.00000 0.00094 -0.00024 0.00070 1.12029 D43 -1.79843 -0.00001 -0.00040 -0.00164 -0.00203 -1.80046 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008915 0.001800 NO RMS Displacement 0.002914 0.001200 NO Predicted change in Energy=-1.434314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.528552 2.202507 -1.158722 2 6 0 -1.375449 1.802089 -0.603712 3 1 0 -1.509738 2.390970 0.304243 4 1 0 -2.264454 1.910187 -1.222419 5 6 0 -1.141029 0.341311 -0.269223 6 1 0 -0.965188 -0.225516 -1.188227 7 6 0 0.002948 0.104154 0.711353 8 1 0 0.051757 -0.957804 0.947284 9 1 0 -0.220113 0.637078 1.638615 10 6 0 1.368059 0.563188 0.231801 11 1 0 1.363142 1.627831 -0.002307 12 6 0 2.481512 0.245811 1.206553 13 1 0 2.529399 -0.826467 1.388455 14 1 0 2.291291 0.751058 2.152797 15 1 0 3.442130 0.583198 0.820511 16 8 0 -2.374395 -0.095869 0.298920 17 8 0 -2.315078 -1.505209 0.488941 18 1 0 -2.848835 -1.820424 -0.247401 19 8 0 1.677235 -0.013575 -1.079654 20 8 0 1.724184 -1.312906 -1.054489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088855 0.000000 3 H 1.771584 1.090504 0.000000 4 H 1.761495 1.088491 1.769589 0.000000 5 C 2.151833 1.516809 2.160073 2.152217 0.000000 6 H 2.467147 2.149686 3.061046 2.500097 1.093975 7 C 2.860552 2.551932 2.771910 3.484586 1.525272 8 H 3.841820 3.472681 3.750474 4.277594 2.142504 9 H 3.220372 2.778504 2.553394 3.739739 2.139021 10 C 2.866714 3.124067 3.409949 4.138153 2.568224 11 H 2.290426 2.809259 2.988276 3.837688 2.827941 12 C 4.299264 4.535991 4.620168 5.585181 3.912779 13 H 5.001386 5.111348 5.276557 6.106305 4.193286 14 H 4.585234 4.706165 4.533683 5.787096 4.220769 15 H 4.722906 5.169447 5.296751 6.204802 4.717137 16 O 3.288524 2.326990 2.632875 2.520083 1.426571 17 O 4.433240 3.607632 3.982825 3.820502 2.315780 18 H 4.732673 3.926885 4.453463 3.899951 2.755027 19 O 3.127741 3.583578 4.225377 4.388411 2.953871 20 O 4.176579 4.417478 5.101284 5.130863 3.400371 6 7 8 9 10 6 H 0.000000 7 C 2.157400 0.000000 8 H 2.476051 1.088944 0.000000 9 H 3.047990 1.092511 1.759403 0.000000 10 C 2.842987 1.517963 2.134943 2.122940 0.000000 11 H 3.203501 2.163569 3.050731 2.486144 1.090089 12 C 4.223371 2.531516 2.723898 2.763792 1.513489 13 H 4.383215 2.776235 2.520038 3.124798 2.148884 14 H 4.766634 2.780784 3.064145 2.566033 2.139598 15 H 4.910550 3.474100 3.726310 3.752895 2.156097 16 O 2.052871 2.421130 2.655093 2.640630 3.800634 17 O 2.504538 2.830681 2.472172 3.209365 4.232006 18 H 2.641404 3.571537 3.253431 4.062826 4.867590 19 O 2.653131 2.454548 2.764457 3.378205 1.465660 20 O 2.903967 2.844101 2.632528 3.851693 2.302410 11 12 13 14 15 11 H 0.000000 12 C 2.149901 0.000000 13 H 3.052532 1.088652 0.000000 14 H 2.504928 1.089421 1.769040 0.000000 15 H 2.467890 1.088873 1.772793 1.768501 0.000000 16 O 4.126871 4.951805 5.076225 5.091441 5.879214 17 O 4.856599 5.156385 4.973808 5.392383 6.133255 18 H 5.448971 5.898806 5.708710 6.228512 6.818656 19 O 1.988352 2.437393 2.734692 3.377939 2.661132 20 O 3.144100 2.848764 2.617817 3.855936 3.172093 16 17 18 19 20 16 O 0.000000 17 O 1.423328 0.000000 18 H 1.870201 0.962526 0.000000 19 O 4.280531 4.541368 4.943952 0.000000 20 O 4.484556 4.328370 4.671345 1.300422 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 -0.474761 2.249051 -1.055704 2 6 0 -1.331396 1.834427 -0.526679 3 1 0 -1.463229 2.379299 0.408699 4 1 0 -2.214343 1.986772 -1.144747 5 6 0 -1.121138 0.355388 -0.264108 6 1 0 -0.947353 -0.167543 -1.209160 7 6 0 0.012292 0.052234 0.710516 8 1 0 0.043603 -1.020783 0.893413 9 1 0 -0.209270 0.541617 1.661827 10 6 0 1.387417 0.513732 0.263011 11 1 0 1.400020 1.588671 0.082341 12 6 0 2.489172 0.131223 1.227621 13 1 0 2.519785 -0.949394 1.356037 14 1 0 2.299900 0.591520 2.196713 15 1 0 3.457391 0.472745 0.864910 16 8 0 -2.364829 -0.090710 0.273789 17 8 0 -2.327872 -1.508509 0.393551 18 1 0 -2.861112 -1.778456 -0.360929 19 8 0 1.697114 -0.001593 -1.073659 20 8 0 1.724498 -1.301128 -1.113126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3225763 0.9499798 0.8733693 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 499.1521265572 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 = 499.1399897460 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002276 0.000096 0.000323 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865096484 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003550 0.000001286 -0.000001022 2 6 0.000008377 0.000000776 0.000003111 3 1 0.000000871 0.000003600 0.000001651 4 1 -0.000003583 -0.000001366 -0.000001353 5 6 -0.000022559 -0.000009288 -0.000003519 6 1 0.000003293 0.000001503 0.000002741 7 6 0.000006993 0.000009034 -0.000016291 8 1 0.000002593 -0.000008902 0.000003117 9 1 -0.000005398 -0.000004833 0.000001729 10 6 0.000007577 0.000019619 0.000033899 11 1 0.000001127 0.000000744 -0.000007809 12 6 -0.000004073 0.000002913 -0.000005616 13 1 0.000002953 -0.000001957 0.000002530 14 1 0.000001082 -0.000000182 0.000003581 15 1 0.000004298 0.000000688 0.000000794 16 8 -0.000004371 0.000013955 -0.000002067 17 8 0.000002568 -0.000026328 0.000004451 18 1 0.000000792 0.000007843 -0.000001504 19 8 -0.000003258 -0.000097294 -0.000014660 20 8 -0.000002831 0.000088188 -0.000003763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097294 RMS 0.000018956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087553 RMS 0.000010300 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.97D-07 DEPred=-1.43D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.26D-02 DXMaxT set to 4.43D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00343 0.00395 0.00454 0.00571 Eigenvalues --- 0.00623 0.01190 0.03237 0.04051 0.04342 Eigenvalues --- 0.04671 0.04841 0.05237 0.05601 0.05658 Eigenvalues --- 0.05682 0.05806 0.07743 0.07782 0.08678 Eigenvalues --- 0.12468 0.15698 0.15840 0.16002 0.16021 Eigenvalues --- 0.16118 0.16214 0.16458 0.16815 0.17266 Eigenvalues --- 0.19830 0.20016 0.22421 0.25048 0.27910 Eigenvalues --- 0.29175 0.29688 0.30300 0.32658 0.33876 Eigenvalues --- 0.33970 0.34128 0.34188 0.34212 0.34266 Eigenvalues --- 0.34278 0.34344 0.34357 0.36520 0.37043 Eigenvalues --- 0.38510 0.43397 0.52329 0.61616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52358528D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14057 -0.08559 -0.14489 0.07368 0.01624 Iteration 1 RMS(Cart)= 0.00056832 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 0.00000 -0.00002 0.00003 0.00001 2.05764 R2 2.06075 0.00000 -0.00001 0.00002 0.00000 2.06076 R3 2.05695 0.00000 -0.00002 0.00002 0.00001 2.05696 R4 2.86635 0.00000 0.00001 0.00000 0.00001 2.86636 R5 2.06731 0.00000 -0.00003 0.00001 -0.00002 2.06729 R6 2.88235 0.00001 -0.00002 0.00004 0.00002 2.88236 R7 2.69583 0.00000 -0.00001 0.00001 0.00000 2.69583 R8 2.05781 0.00001 0.00000 0.00002 0.00002 2.05782 R9 2.06455 0.00000 -0.00002 0.00002 0.00000 2.06454 R10 2.86853 0.00001 -0.00001 0.00002 0.00001 2.86854 R11 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R12 2.86008 0.00000 -0.00001 0.00000 -0.00001 2.86007 R13 2.76970 0.00002 -0.00004 0.00012 0.00008 2.76977 R14 2.05725 0.00000 -0.00001 0.00001 0.00000 2.05726 R15 2.05871 0.00000 -0.00002 0.00002 0.00000 2.05871 R16 2.05767 0.00000 -0.00002 0.00003 0.00000 2.05768 R17 2.68970 0.00002 0.00004 0.00004 0.00008 2.68978 R18 1.81891 0.00000 -0.00007 0.00005 -0.00002 1.81889 R19 2.45744 -0.00009 -0.00011 -0.00004 -0.00016 2.45728 A1 1.89820 0.00000 -0.00001 0.00000 -0.00001 1.89820 A2 1.88493 0.00000 -0.00002 0.00002 0.00000 1.88493 A3 1.92448 0.00000 0.00002 -0.00004 -0.00002 1.92446 A4 1.89553 0.00000 0.00001 0.00000 0.00001 1.89554 A5 1.93423 0.00000 0.00002 0.00003 0.00005 1.93428 A6 1.92539 0.00000 -0.00002 -0.00001 -0.00003 1.92537 A7 1.91621 0.00000 0.00001 -0.00003 -0.00002 1.91619 A8 1.99043 -0.00002 -0.00003 -0.00004 -0.00007 1.99036 A9 1.82280 0.00001 0.00003 0.00004 0.00007 1.82287 A10 1.91659 0.00000 0.00000 -0.00001 -0.00001 1.91659 A11 1.89098 0.00000 0.00000 0.00001 0.00001 1.89100 A12 1.92277 0.00000 -0.00001 0.00003 0.00002 1.92279 A13 1.90132 0.00000 0.00002 0.00002 0.00004 1.90136 A14 1.89301 0.00000 -0.00001 -0.00005 -0.00007 1.89294 A15 2.00907 0.00000 0.00001 0.00001 0.00002 2.00909 A16 1.87651 0.00000 -0.00002 -0.00002 -0.00004 1.87647 A17 1.89974 0.00000 0.00001 0.00000 0.00001 1.89976 A18 1.87993 0.00000 -0.00001 0.00004 0.00002 1.87996 A19 1.93813 0.00000 0.00001 -0.00001 0.00001 1.93814 A20 1.97657 0.00001 0.00003 0.00002 0.00005 1.97661 A21 1.93198 -0.00001 -0.00005 -0.00002 -0.00007 1.93191 A22 1.92457 0.00000 0.00004 -0.00001 0.00002 1.92459 A23 1.76513 0.00000 -0.00001 -0.00002 -0.00003 1.76510 A24 1.91619 0.00001 -0.00003 0.00004 0.00002 1.91621 A25 1.92465 0.00000 0.00002 -0.00002 0.00000 1.92465 A26 1.91101 0.00000 0.00000 0.00003 0.00003 1.91104 A27 1.93448 0.00000 0.00002 0.00000 0.00002 1.93450 A28 1.89584 0.00000 -0.00002 -0.00001 -0.00002 1.89582 A29 1.90247 0.00000 -0.00001 0.00000 -0.00001 1.90245 A30 1.89471 0.00000 -0.00001 0.00000 -0.00001 1.89470 A31 1.89714 0.00000 -0.00004 0.00000 -0.00005 1.89709 A32 1.77116 -0.00002 -0.00004 -0.00010 -0.00014 1.77102 A33 1.96437 0.00000 0.00000 0.00005 0.00005 1.96441 D1 -0.99593 0.00000 0.00019 0.00020 0.00039 -0.99554 D2 1.16321 0.00000 0.00018 0.00013 0.00031 1.16352 D3 -3.02016 0.00000 0.00017 0.00018 0.00034 -3.01982 D4 -3.09864 0.00000 0.00018 0.00020 0.00038 -3.09826 D5 -0.93950 0.00000 0.00017 0.00014 0.00031 -0.93920 D6 1.16031 0.00000 0.00015 0.00018 0.00034 1.16065 D7 1.08459 0.00000 0.00017 0.00019 0.00036 1.08495 D8 -3.03946 0.00000 0.00015 0.00013 0.00028 -3.03918 D9 -0.93964 0.00000 0.00014 0.00017 0.00031 -0.93933 D10 3.07130 0.00000 0.00036 0.00041 0.00076 3.07206 D11 1.03373 0.00001 0.00037 0.00045 0.00082 1.03455 D12 -1.07305 0.00000 0.00039 0.00044 0.00083 -1.07222 D13 -1.05296 0.00000 0.00035 0.00033 0.00068 -1.05228 D14 -3.09053 0.00000 0.00036 0.00038 0.00074 -3.08979 D15 1.08588 0.00000 0.00039 0.00036 0.00075 1.08663 D16 1.02845 0.00000 0.00034 0.00036 0.00071 1.02915 D17 -1.00912 0.00000 0.00036 0.00041 0.00077 -1.00835 D18 -3.11590 0.00000 0.00038 0.00039 0.00077 -3.11512 D19 3.01141 0.00000 -0.00012 -0.00010 -0.00022 3.01120 D20 0.96968 0.00000 -0.00015 -0.00009 -0.00024 0.96944 D21 -1.12726 -0.00001 -0.00014 -0.00010 -0.00025 -1.12751 D22 1.01524 -0.00001 0.00003 -0.00007 -0.00004 1.01520 D23 -3.09147 0.00000 0.00011 -0.00008 0.00003 -3.09143 D24 -0.93087 0.00000 0.00006 -0.00002 0.00003 -0.93083 D25 -3.12827 0.00000 0.00007 -0.00003 0.00004 -3.12822 D26 -0.95179 0.00000 0.00015 -0.00004 0.00012 -0.95167 D27 1.20882 0.00000 0.00010 0.00002 0.00011 1.20893 D28 -1.09868 0.00000 0.00005 -0.00003 0.00002 -1.09866 D29 1.07780 0.00000 0.00013 -0.00004 0.00009 1.07790 D30 -3.04478 0.00000 0.00008 0.00001 0.00009 -3.04469 D31 1.02437 -0.00001 0.00003 0.00007 0.00010 1.02447 D32 -1.06071 0.00000 0.00004 0.00007 0.00012 -1.06059 D33 3.13271 0.00000 0.00004 0.00005 0.00010 3.13280 D34 -3.07501 0.00000 0.00010 0.00006 0.00017 -3.07484 D35 1.12310 0.00000 0.00011 0.00007 0.00018 1.12328 D36 -0.96667 0.00000 0.00012 0.00005 0.00016 -0.96651 D37 -1.14485 0.00000 0.00010 0.00005 0.00015 -1.14470 D38 3.05326 0.00000 0.00011 0.00006 0.00017 3.05342 D39 0.96348 0.00000 0.00011 0.00004 0.00015 0.96363 D40 -1.07460 0.00000 0.00013 -0.00012 0.00001 -1.07459 D41 -3.12974 0.00000 0.00014 -0.00010 0.00005 -3.12969 D42 1.12029 0.00000 0.00011 -0.00009 0.00003 1.12032 D43 -1.80046 0.00000 -0.00018 0.00003 -0.00014 -1.80060 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-1.897240D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.528216 2.201733 -1.159451 2 6 0 -1.375059 1.801833 -0.603982 3 1 0 -1.508756 2.391068 0.303834 4 1 0 -2.264262 1.910077 -1.222384 5 6 0 -1.141084 0.341053 -0.269170 6 1 0 -0.965457 -0.226010 -1.188054 7 6 0 0.002943 0.103852 0.711351 8 1 0 0.052013 -0.958166 0.947000 9 1 0 -0.220331 0.636430 1.638760 10 6 0 1.367962 0.563392 0.232007 11 1 0 1.362788 1.628105 -0.001773 12 6 0 2.481507 0.245940 1.206624 13 1 0 2.529737 -0.826406 1.388046 14 1 0 2.291131 0.750682 2.153109 15 1 0 3.442031 0.583799 0.820754 16 8 0 -2.374510 -0.095687 0.299181 17 8 0 -2.315588 -1.505087 0.489203 18 1 0 -2.849689 -1.820007 -0.247003 19 8 0 1.677224 -0.012871 -1.079693 20 8 0 1.724438 -1.312118 -1.055042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088858 0.000000 3 H 1.771584 1.090506 0.000000 4 H 1.761500 1.088494 1.769600 0.000000 5 C 2.151822 1.516812 2.160110 2.152203 0.000000 6 H 2.466968 2.149665 3.061046 2.500188 1.093963 7 C 2.860618 2.551887 2.771761 3.484537 1.525282 8 H 3.841713 3.472703 3.750603 4.277636 2.142550 9 H 3.221017 2.778750 2.553589 3.739782 2.138979 10 C 2.866323 3.123584 3.408968 4.137857 2.568253 11 H 2.290232 2.808673 2.986850 3.837303 2.827964 12 C 4.299054 4.535659 4.619394 5.584958 3.912823 13 H 5.001045 5.111091 5.276086 6.106154 4.193359 14 H 4.585556 4.706104 4.533191 5.787033 4.220821 15 H 4.722476 5.168930 5.295631 6.204450 4.717182 16 O 3.288548 2.327055 2.633155 2.520001 1.426571 17 O 4.433202 3.607682 3.983135 3.820407 2.315777 18 H 4.732461 3.926791 4.453613 3.899694 2.754996 19 O 3.126467 3.582720 4.224161 4.387870 2.953824 20 O 4.175224 4.416676 5.100360 5.130328 3.400263 6 7 8 9 10 6 H 0.000000 7 C 2.157394 0.000000 8 H 2.475834 1.088954 0.000000 9 H 3.047933 1.092510 1.759386 0.000000 10 C 2.843338 1.517967 2.134965 2.122961 0.000000 11 H 3.204018 2.163578 3.050753 2.486168 1.090089 12 C 4.223598 2.531554 2.723916 2.763902 1.513485 13 H 4.383281 2.776326 2.520119 3.125000 2.148880 14 H 4.766830 2.780802 3.064067 2.566135 2.139615 15 H 4.910911 3.474139 3.726368 3.752972 2.156108 16 O 2.052872 2.421153 2.655475 2.640257 3.800657 17 O 2.504414 2.830834 2.472698 3.209000 4.232410 18 H 2.641351 3.571720 3.253964 4.062475 4.868122 19 O 2.653476 2.454523 2.764486 3.378209 1.465701 20 O 2.903938 2.844057 2.632577 3.851693 2.302413 11 12 13 14 15 11 H 0.000000 12 C 2.149915 0.000000 13 H 3.052538 1.088654 0.000000 14 H 2.505036 1.089423 1.769029 0.000000 15 H 2.467868 1.088875 1.772788 1.768500 0.000000 16 O 4.126673 4.951875 5.076536 5.091325 5.879276 17 O 4.856789 5.156832 4.974506 5.392489 6.133804 18 H 5.449272 5.899391 5.709540 6.228724 6.819393 19 O 1.988362 2.437437 2.734658 3.378003 2.661251 20 O 3.144054 2.848830 2.617843 3.855972 3.172261 16 17 18 19 20 16 O 0.000000 17 O 1.423372 0.000000 18 H 1.870131 0.962516 0.000000 19 O 4.280736 4.542103 4.944902 0.000000 20 O 4.484974 4.329404 4.672634 1.300339 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 -0.473848 2.248795 -1.055396 2 6 0 -1.330557 1.834582 -0.526165 3 1 0 -1.461757 2.379368 0.409355 4 1 0 -2.213617 1.987554 -1.143923 5 6 0 -1.121081 0.355357 -0.263992 6 1 0 -0.947542 -0.167379 -1.209183 7 6 0 0.012251 0.051438 0.710521 8 1 0 0.043582 -1.021727 0.892605 9 1 0 -0.209509 0.540045 1.662185 10 6 0 1.387427 0.513364 0.263597 11 1 0 1.400013 1.588448 0.083793 12 6 0 2.489109 0.130074 1.227973 13 1 0 2.519829 -0.950663 1.355374 14 1 0 2.299686 0.589414 2.197492 15 1 0 3.457343 0.472037 0.865710 16 8 0 -2.364967 -0.090317 0.273805 17 8 0 -2.328716 -1.508237 0.392861 18 1 0 -2.862288 -1.777402 -0.361651 19 8 0 1.697226 -0.000851 -1.073521 20 8 0 1.724608 -1.300267 -1.114140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3228331 0.9498332 0.8733743 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 499.1510707452 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 = 499.1389333986 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 0.000033 0.000085 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865096503 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000185 0.000000280 -0.000000748 2 6 0.000000002 0.000000340 -0.000000173 3 1 -0.000000773 0.000002008 0.000001724 4 1 -0.000002259 0.000000747 0.000000116 5 6 -0.000011682 0.000001440 0.000000250 6 1 0.000001417 -0.000002035 -0.000002788 7 6 0.000005041 0.000000129 -0.000004889 8 1 0.000001306 -0.000004768 0.000001106 9 1 -0.000001867 -0.000001547 0.000002180 10 6 0.000000545 0.000012943 0.000021340 11 1 0.000001184 -0.000000430 -0.000003278 12 6 -0.000003262 -0.000002438 -0.000004847 13 1 0.000002321 -0.000001975 0.000001744 14 1 -0.000000762 0.000000982 0.000000648 15 1 0.000002195 0.000000799 -0.000000420 16 8 0.000008931 0.000001346 0.000000088 17 8 0.000002089 0.000002980 0.000001989 18 1 -0.000002709 -0.000007295 -0.000004076 19 8 -0.000000918 -0.000018829 -0.000010968 20 8 -0.000000616 0.000015321 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021340 RMS 0.000005531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014578 RMS 0.000003034 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.97D-08 DEPred=-1.90D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.60D-03 DXMaxT set to 4.43D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00345 0.00386 0.00455 0.00573 Eigenvalues --- 0.00623 0.01216 0.03265 0.04009 0.04236 Eigenvalues --- 0.04690 0.04816 0.05220 0.05598 0.05662 Eigenvalues --- 0.05676 0.05807 0.07722 0.07791 0.08678 Eigenvalues --- 0.12290 0.15621 0.15868 0.15997 0.16021 Eigenvalues --- 0.16045 0.16133 0.16320 0.17028 0.17433 Eigenvalues --- 0.19791 0.20452 0.22635 0.24942 0.28174 Eigenvalues --- 0.29171 0.29784 0.30326 0.32577 0.33872 Eigenvalues --- 0.34054 0.34090 0.34150 0.34220 0.34260 Eigenvalues --- 0.34283 0.34369 0.34446 0.36188 0.36763 Eigenvalues --- 0.37181 0.43473 0.53637 0.55323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.85713867D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98688 0.10774 -0.15258 0.05125 0.00671 Iteration 1 RMS(Cart)= 0.00006950 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 0.00000 0.00000 0.00000 0.00000 2.05765 R2 2.06076 0.00000 0.00000 0.00000 0.00001 2.06076 R3 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R4 2.86636 0.00000 0.00000 0.00001 0.00001 2.86637 R5 2.06729 0.00000 0.00000 0.00000 0.00001 2.06730 R6 2.88236 0.00001 0.00000 0.00003 0.00002 2.88239 R7 2.69583 -0.00001 -0.00001 -0.00001 -0.00002 2.69581 R8 2.05782 0.00000 0.00001 0.00001 0.00002 2.05784 R9 2.06454 0.00000 0.00000 0.00000 0.00000 2.06455 R10 2.86854 0.00000 0.00000 0.00000 0.00000 2.86854 R11 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R12 2.86007 0.00000 0.00000 0.00000 -0.00001 2.86007 R13 2.76977 0.00001 0.00000 0.00004 0.00004 2.76982 R14 2.05726 0.00000 0.00001 0.00000 0.00001 2.05726 R15 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R16 2.05768 0.00000 0.00000 0.00001 0.00001 2.05768 R17 2.68978 0.00000 0.00000 0.00001 0.00002 2.68980 R18 1.81889 0.00001 0.00000 0.00001 0.00001 1.81890 R19 2.45728 -0.00001 -0.00005 0.00000 -0.00004 2.45724 A1 1.89820 0.00000 -0.00001 0.00000 0.00000 1.89819 A2 1.88493 0.00000 0.00000 0.00000 0.00000 1.88493 A3 1.92446 0.00000 0.00000 -0.00001 0.00000 1.92445 A4 1.89554 0.00000 0.00000 -0.00001 -0.00001 1.89553 A5 1.93428 0.00000 0.00000 0.00002 0.00002 1.93429 A6 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A7 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A8 1.99036 0.00000 0.00000 0.00002 0.00001 1.99037 A9 1.82287 0.00000 0.00000 0.00002 0.00002 1.82289 A10 1.91659 0.00000 0.00000 -0.00001 -0.00001 1.91658 A11 1.89100 0.00000 0.00002 -0.00002 -0.00001 1.89099 A12 1.92279 0.00000 -0.00002 0.00000 -0.00002 1.92277 A13 1.90136 0.00000 0.00000 0.00000 -0.00001 1.90135 A14 1.89294 0.00000 0.00001 -0.00002 -0.00001 1.89294 A15 2.00909 0.00000 0.00000 0.00003 0.00003 2.00911 A16 1.87647 0.00000 -0.00001 -0.00001 -0.00002 1.87645 A17 1.89976 0.00000 -0.00002 -0.00001 -0.00003 1.89973 A18 1.87996 0.00000 0.00002 0.00001 0.00003 1.87999 A19 1.93814 0.00000 0.00002 0.00003 0.00005 1.93819 A20 1.97661 0.00000 0.00000 0.00002 0.00001 1.97663 A21 1.93191 -0.00001 -0.00003 -0.00005 -0.00007 1.93184 A22 1.92459 0.00000 0.00001 0.00002 0.00003 1.92462 A23 1.76510 0.00000 0.00001 -0.00002 -0.00002 1.76509 A24 1.91621 0.00000 0.00000 0.00000 -0.00001 1.91620 A25 1.92465 0.00000 0.00002 0.00001 0.00003 1.92468 A26 1.91104 0.00000 0.00000 -0.00001 -0.00001 1.91103 A27 1.93450 0.00000 -0.00001 0.00001 0.00001 1.93451 A28 1.89582 0.00000 -0.00001 0.00000 -0.00001 1.89581 A29 1.90245 0.00000 0.00000 0.00000 -0.00001 1.90245 A30 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A31 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A32 1.77102 0.00001 0.00001 0.00002 0.00003 1.77105 A33 1.96441 0.00000 0.00001 -0.00001 -0.00001 1.96441 D1 -0.99554 0.00000 -0.00001 0.00013 0.00011 -0.99543 D2 1.16352 0.00000 -0.00001 0.00012 0.00011 1.16364 D3 -3.01982 0.00000 -0.00004 0.00014 0.00011 -3.01971 D4 -3.09826 0.00000 -0.00001 0.00012 0.00011 -3.09815 D5 -0.93920 0.00000 0.00000 0.00011 0.00011 -0.93908 D6 1.16065 0.00000 -0.00003 0.00014 0.00010 1.16075 D7 1.08495 0.00000 -0.00001 0.00012 0.00011 1.08505 D8 -3.03918 0.00000 -0.00001 0.00012 0.00011 -3.03907 D9 -0.93933 0.00000 -0.00004 0.00014 0.00010 -0.93923 D10 3.07206 0.00000 -0.00003 0.00004 0.00001 3.07207 D11 1.03455 0.00000 -0.00002 0.00006 0.00004 1.03459 D12 -1.07222 0.00000 -0.00005 0.00004 -0.00001 -1.07223 D13 -1.05228 0.00000 -0.00002 0.00004 0.00002 -1.05226 D14 -3.08979 0.00000 -0.00001 0.00006 0.00005 -3.08974 D15 1.08663 0.00000 -0.00005 0.00004 -0.00001 1.08662 D16 1.02915 0.00000 -0.00001 0.00000 -0.00001 1.02915 D17 -1.00835 0.00000 0.00000 0.00002 0.00002 -1.00833 D18 -3.11512 0.00000 -0.00003 0.00000 -0.00003 -3.11516 D19 3.01120 0.00000 -0.00003 0.00006 0.00002 3.01122 D20 0.96944 0.00000 -0.00005 0.00006 0.00001 0.96945 D21 -1.12751 0.00000 -0.00005 0.00009 0.00004 -1.12747 D22 1.01520 0.00000 -0.00004 -0.00002 -0.00006 1.01513 D23 -3.09143 0.00000 -0.00002 0.00004 0.00003 -3.09141 D24 -0.93083 0.00000 -0.00004 0.00002 -0.00003 -0.93086 D25 -3.12822 0.00000 -0.00006 -0.00002 -0.00007 -3.12830 D26 -0.95167 0.00000 -0.00003 0.00005 0.00002 -0.95165 D27 1.20893 0.00000 -0.00006 0.00002 -0.00004 1.20889 D28 -1.09866 0.00000 -0.00007 -0.00002 -0.00009 -1.09875 D29 1.07790 0.00000 -0.00005 0.00004 -0.00001 1.07789 D30 -3.04469 0.00000 -0.00008 0.00002 -0.00006 -3.04475 D31 1.02447 0.00000 -0.00005 -0.00005 -0.00010 1.02437 D32 -1.06059 0.00000 -0.00006 -0.00004 -0.00010 -1.06069 D33 3.13280 0.00000 -0.00005 -0.00004 -0.00009 3.13271 D34 -3.07484 0.00000 -0.00003 0.00002 0.00000 -3.07484 D35 1.12328 0.00000 -0.00003 0.00003 0.00000 1.12328 D36 -0.96651 0.00000 -0.00003 0.00003 0.00001 -0.96650 D37 -1.14470 0.00000 -0.00001 0.00000 -0.00001 -1.14471 D38 3.05342 0.00000 -0.00002 0.00001 -0.00001 3.05341 D39 0.96363 0.00000 -0.00001 0.00001 0.00000 0.96363 D40 -1.07459 0.00000 -0.00005 0.00005 0.00000 -1.07459 D41 -3.12969 0.00000 -0.00006 0.00005 -0.00001 -3.12970 D42 1.12032 0.00000 -0.00007 0.00004 -0.00004 1.12028 D43 -1.80060 0.00000 -0.00017 0.00009 -0.00008 -1.80068 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.822692D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.094 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5253 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.089 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0925 -DE/DX = 0.0 ! ! R10 R(7,10) 1.518 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4657 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4234 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3003 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7586 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.9987 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2633 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6063 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8258 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3154 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.7895 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.0393 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.4426 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8123 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3461 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.1679 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9399 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.4577 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.1122 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5138 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.848 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.7136 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0474 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2516 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.6903 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.271 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.133 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.7907 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.2744 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.4944 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8388 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6224 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0026 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5585 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.6955 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.472 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5526 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.0402 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.6649 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.0227 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.517 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.8119 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.5005 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.1628 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.1321 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.8197 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.0161 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.2755 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -61.4337 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.2912 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.0317 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 62.2591 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.9662 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -57.7743 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -178.4835 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 172.5288 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 55.5449 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -64.6016 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 58.1665 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -177.1261 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -53.3328 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -179.2341 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -54.5267 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 69.2666 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -62.9486 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 61.7589 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -174.4478 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 58.6978 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -60.7673 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 179.4964 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.1754 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.3595 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.3768 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -65.5866 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 174.9483 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 55.212 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -61.5697 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -179.3179 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 64.1894 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -103.1668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.528216 2.201733 -1.159451 2 6 0 -1.375059 1.801833 -0.603982 3 1 0 -1.508756 2.391068 0.303834 4 1 0 -2.264262 1.910077 -1.222384 5 6 0 -1.141084 0.341053 -0.269170 6 1 0 -0.965457 -0.226010 -1.188054 7 6 0 0.002943 0.103852 0.711351 8 1 0 0.052013 -0.958166 0.947000 9 1 0 -0.220331 0.636430 1.638760 10 6 0 1.367962 0.563392 0.232007 11 1 0 1.362788 1.628105 -0.001773 12 6 0 2.481507 0.245940 1.206624 13 1 0 2.529737 -0.826406 1.388046 14 1 0 2.291131 0.750682 2.153109 15 1 0 3.442031 0.583799 0.820754 16 8 0 -2.374510 -0.095687 0.299181 17 8 0 -2.315588 -1.505087 0.489203 18 1 0 -2.849689 -1.820007 -0.247003 19 8 0 1.677224 -0.012871 -1.079693 20 8 0 1.724438 -1.312118 -1.055042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088858 0.000000 3 H 1.771584 1.090506 0.000000 4 H 1.761500 1.088494 1.769600 0.000000 5 C 2.151822 1.516812 2.160110 2.152203 0.000000 6 H 2.466968 2.149665 3.061046 2.500188 1.093963 7 C 2.860618 2.551887 2.771761 3.484537 1.525282 8 H 3.841713 3.472703 3.750603 4.277636 2.142550 9 H 3.221017 2.778750 2.553589 3.739782 2.138979 10 C 2.866323 3.123584 3.408968 4.137857 2.568253 11 H 2.290232 2.808673 2.986850 3.837303 2.827964 12 C 4.299054 4.535659 4.619394 5.584958 3.912823 13 H 5.001045 5.111091 5.276086 6.106154 4.193359 14 H 4.585556 4.706104 4.533191 5.787033 4.220821 15 H 4.722476 5.168930 5.295631 6.204450 4.717182 16 O 3.288548 2.327055 2.633155 2.520001 1.426571 17 O 4.433202 3.607682 3.983135 3.820407 2.315777 18 H 4.732461 3.926791 4.453613 3.899694 2.754996 19 O 3.126467 3.582720 4.224161 4.387870 2.953824 20 O 4.175224 4.416676 5.100360 5.130328 3.400263 6 7 8 9 10 6 H 0.000000 7 C 2.157394 0.000000 8 H 2.475834 1.088954 0.000000 9 H 3.047933 1.092510 1.759386 0.000000 10 C 2.843338 1.517967 2.134965 2.122961 0.000000 11 H 3.204018 2.163578 3.050753 2.486168 1.090089 12 C 4.223598 2.531554 2.723916 2.763902 1.513485 13 H 4.383281 2.776326 2.520119 3.125000 2.148880 14 H 4.766830 2.780802 3.064067 2.566135 2.139615 15 H 4.910911 3.474139 3.726368 3.752972 2.156108 16 O 2.052872 2.421153 2.655475 2.640257 3.800657 17 O 2.504414 2.830834 2.472698 3.209000 4.232410 18 H 2.641351 3.571720 3.253964 4.062475 4.868122 19 O 2.653476 2.454523 2.764486 3.378209 1.465701 20 O 2.903938 2.844057 2.632577 3.851693 2.302413 11 12 13 14 15 11 H 0.000000 12 C 2.149915 0.000000 13 H 3.052538 1.088654 0.000000 14 H 2.505036 1.089423 1.769029 0.000000 15 H 2.467868 1.088875 1.772788 1.768500 0.000000 16 O 4.126673 4.951875 5.076536 5.091325 5.879276 17 O 4.856789 5.156832 4.974506 5.392489 6.133804 18 H 5.449272 5.899391 5.709540 6.228724 6.819393 19 O 1.988362 2.437437 2.734658 3.378003 2.661251 20 O 3.144054 2.848830 2.617843 3.855972 3.172261 16 17 18 19 20 16 O 0.000000 17 O 1.423372 0.000000 18 H 1.870131 0.962516 0.000000 19 O 4.280736 4.542103 4.944902 0.000000 20 O 4.484974 4.329404 4.672634 1.300339 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 -0.473848 2.248795 -1.055396 2 6 0 -1.330557 1.834582 -0.526165 3 1 0 -1.461757 2.379368 0.409355 4 1 0 -2.213617 1.987554 -1.143923 5 6 0 -1.121081 0.355357 -0.263992 6 1 0 -0.947542 -0.167379 -1.209183 7 6 0 0.012251 0.051438 0.710521 8 1 0 0.043582 -1.021727 0.892605 9 1 0 -0.209509 0.540045 1.662185 10 6 0 1.387427 0.513364 0.263597 11 1 0 1.400013 1.588448 0.083793 12 6 0 2.489109 0.130074 1.227973 13 1 0 2.519829 -0.950663 1.355374 14 1 0 2.299686 0.589414 2.197492 15 1 0 3.457343 0.472037 0.865710 16 8 0 -2.364967 -0.090317 0.273805 17 8 0 -2.328716 -1.508237 0.392861 18 1 0 -2.862288 -1.777402 -0.361651 19 8 0 1.697226 -0.000851 -1.073521 20 8 0 1.724608 -1.300267 -1.114140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3228331 0.9498332 0.8733743 ********************************************************************** 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 -- -19.37277 -19.32204 -19.31493 -19.31179 -10.36159 Alpha occ. eigenvalues -- -10.34871 -10.29314 -10.29086 -10.28799 -1.30792 Alpha occ. eigenvalues -- -1.23912 -1.02478 -0.99125 -0.89160 -0.85442 Alpha occ. eigenvalues -- -0.80447 -0.71831 -0.68581 -0.63222 -0.62040 Alpha occ. eigenvalues -- -0.61340 -0.58905 -0.56889 -0.56125 -0.52888 Alpha occ. eigenvalues -- -0.51000 -0.49407 -0.48911 -0.48451 -0.47942 Alpha occ. eigenvalues -- -0.45181 -0.44283 -0.42779 -0.38833 -0.36934 Alpha occ. eigenvalues -- -0.36659 -0.35723 Alpha virt. eigenvalues -- 0.02863 0.03304 0.03687 0.04278 0.05130 Alpha virt. eigenvalues -- 0.05737 0.05821 0.06662 0.06814 0.07879 Alpha virt. eigenvalues -- 0.08304 0.09877 0.10394 0.10726 0.11126 Alpha virt. eigenvalues -- 0.11438 0.12161 0.12357 0.12683 0.13097 Alpha virt. eigenvalues -- 0.13761 0.14241 0.14669 0.14736 0.15267 Alpha virt. eigenvalues -- 0.15716 0.16294 0.16556 0.17242 0.17430 Alpha virt. eigenvalues -- 0.17841 0.19228 0.19434 0.19976 0.20432 Alpha virt. eigenvalues -- 0.21413 0.21826 0.22545 0.22744 0.23281 Alpha virt. eigenvalues -- 0.23771 0.24506 0.24955 0.25184 0.25720 Alpha virt. eigenvalues -- 0.26229 0.26377 0.26691 0.27581 0.27865 Alpha virt. eigenvalues -- 0.28763 0.28839 0.29489 0.29765 0.30238 Alpha virt. eigenvalues -- 0.30961 0.31446 0.31812 0.32078 0.32712 Alpha virt. eigenvalues -- 0.33071 0.33675 0.34258 0.34842 0.35789 Alpha virt. eigenvalues -- 0.36380 0.36594 0.37242 0.37709 0.37895 Alpha virt. eigenvalues -- 0.38245 0.39231 0.39997 0.40231 0.40537 Alpha virt. eigenvalues -- 0.40763 0.41333 0.42003 0.42153 0.42346 Alpha virt. eigenvalues -- 0.42690 0.43182 0.44042 0.44538 0.44773 Alpha virt. eigenvalues -- 0.45092 0.45455 0.45875 0.46467 0.46629 Alpha virt. eigenvalues -- 0.47268 0.47766 0.48334 0.49602 0.49988 Alpha virt. eigenvalues -- 0.50472 0.50561 0.51324 0.52221 0.52422 Alpha virt. eigenvalues -- 0.53042 0.53586 0.54319 0.55292 0.56078 Alpha virt. eigenvalues -- 0.56602 0.57164 0.57601 0.57968 0.58984 Alpha virt. eigenvalues -- 0.59056 0.59836 0.60267 0.60577 0.61286 Alpha virt. eigenvalues -- 0.62215 0.62943 0.63498 0.65019 0.65632 Alpha virt. eigenvalues -- 0.66194 0.66990 0.67103 0.68776 0.69368 Alpha virt. eigenvalues -- 0.70662 0.71099 0.71643 0.72358 0.72981 Alpha virt. eigenvalues -- 0.74185 0.74892 0.75077 0.76332 0.76804 Alpha virt. eigenvalues -- 0.77157 0.78190 0.78481 0.78787 0.79752 Alpha virt. eigenvalues -- 0.80543 0.80807 0.81606 0.82990 0.83490 Alpha virt. eigenvalues -- 0.84304 0.84785 0.85101 0.85750 0.86564 Alpha virt. eigenvalues -- 0.86985 0.87577 0.88239 0.88608 0.88972 Alpha virt. eigenvalues -- 0.89316 0.90205 0.90314 0.90708 0.92035 Alpha virt. eigenvalues -- 0.92073 0.93057 0.93918 0.94290 0.94943 Alpha virt. eigenvalues -- 0.95487 0.96517 0.97191 0.97660 0.98034 Alpha virt. eigenvalues -- 0.98781 0.99220 0.99574 1.00430 1.01223 Alpha virt. eigenvalues -- 1.02295 1.03225 1.03632 1.04049 1.04379 Alpha virt. eigenvalues -- 1.04700 1.05375 1.06122 1.06511 1.07075 Alpha virt. eigenvalues -- 1.08050 1.08667 1.09457 1.10634 1.11394 Alpha virt. eigenvalues -- 1.11536 1.12039 1.13529 1.14457 1.14866 Alpha virt. eigenvalues -- 1.15450 1.16146 1.17120 1.17809 1.17879 Alpha virt. eigenvalues -- 1.18692 1.19625 1.20344 1.20731 1.22158 Alpha virt. eigenvalues -- 1.22895 1.23568 1.24681 1.25418 1.26119 Alpha virt. eigenvalues -- 1.27140 1.27736 1.28222 1.29726 1.30617 Alpha virt. eigenvalues -- 1.31253 1.31825 1.32405 1.33387 1.34249 Alpha virt. eigenvalues -- 1.35090 1.35711 1.36095 1.36848 1.37556 Alpha virt. eigenvalues -- 1.38383 1.38988 1.40066 1.41527 1.42205 Alpha virt. eigenvalues -- 1.42572 1.44080 1.44667 1.45905 1.46309 Alpha virt. eigenvalues -- 1.47243 1.48243 1.49082 1.49621 1.50584 Alpha virt. eigenvalues -- 1.50866 1.52566 1.53261 1.53465 1.54398 Alpha virt. eigenvalues -- 1.56314 1.56604 1.57028 1.57956 1.58483 Alpha virt. eigenvalues -- 1.58767 1.59320 1.59751 1.60767 1.61198 Alpha virt. eigenvalues -- 1.62581 1.62923 1.63159 1.64502 1.65146 Alpha virt. eigenvalues -- 1.66619 1.66856 1.66946 1.67681 1.68342 Alpha virt. eigenvalues -- 1.69491 1.70931 1.71774 1.72152 1.73044 Alpha virt. eigenvalues -- 1.73380 1.74537 1.75189 1.75806 1.76639 Alpha virt. eigenvalues -- 1.77197 1.78933 1.79798 1.79920 1.81152 Alpha virt. eigenvalues -- 1.81749 1.82325 1.82738 1.84615 1.85187 Alpha virt. eigenvalues -- 1.86504 1.87532 1.87729 1.88391 1.89449 Alpha virt. eigenvalues -- 1.90622 1.91747 1.92373 1.92703 1.93337 Alpha virt. eigenvalues -- 1.95931 1.96714 1.97568 1.98168 1.99133 Alpha virt. eigenvalues -- 2.00847 2.02279 2.04019 2.04793 2.05058 Alpha virt. eigenvalues -- 2.06632 2.07568 2.09235 2.10096 2.11247 Alpha virt. eigenvalues -- 2.11892 2.12039 2.13396 2.14293 2.14675 Alpha virt. eigenvalues -- 2.15749 2.16592 2.17398 2.17705 2.18406 Alpha virt. eigenvalues -- 2.20081 2.20986 2.22140 2.23864 2.25567 Alpha virt. eigenvalues -- 2.25928 2.26783 2.28204 2.29433 2.31124 Alpha virt. eigenvalues -- 2.32449 2.33133 2.34439 2.35616 2.35948 Alpha virt. eigenvalues -- 2.37399 2.38691 2.39619 2.39877 2.41668 Alpha virt. eigenvalues -- 2.42460 2.43396 2.46037 2.47200 2.48998 Alpha virt. eigenvalues -- 2.49934 2.51629 2.53695 2.55233 2.57659 Alpha virt. eigenvalues -- 2.57975 2.60592 2.61656 2.62199 2.62846 Alpha virt. eigenvalues -- 2.66297 2.67707 2.69007 2.70897 2.71949 Alpha virt. eigenvalues -- 2.74117 2.75599 2.77745 2.77913 2.79616 Alpha virt. eigenvalues -- 2.80544 2.82131 2.85023 2.87337 2.89644 Alpha virt. eigenvalues -- 2.93173 2.95103 2.95493 2.98265 3.00287 Alpha virt. eigenvalues -- 3.00876 3.02664 3.06463 3.07475 3.09596 Alpha virt. eigenvalues -- 3.10600 3.14698 3.16975 3.19707 3.20225 Alpha virt. eigenvalues -- 3.21572 3.22620 3.24788 3.26422 3.26784 Alpha virt. eigenvalues -- 3.29340 3.30100 3.32131 3.33691 3.33847 Alpha virt. eigenvalues -- 3.36053 3.37970 3.40004 3.42042 3.42669 Alpha virt. eigenvalues -- 3.44064 3.45688 3.46303 3.47493 3.48549 Alpha virt. eigenvalues -- 3.48915 3.51283 3.52443 3.53474 3.54840 Alpha virt. eigenvalues -- 3.55883 3.57291 3.59672 3.60540 3.62229 Alpha virt. eigenvalues -- 3.63247 3.65209 3.65808 3.67205 3.67925 Alpha virt. eigenvalues -- 3.68699 3.70241 3.70885 3.72941 3.73660 Alpha virt. eigenvalues -- 3.74046 3.75584 3.77350 3.77753 3.78293 Alpha virt. eigenvalues -- 3.80090 3.81636 3.84618 3.85600 3.86102 Alpha virt. eigenvalues -- 3.88318 3.90515 3.91266 3.92834 3.94084 Alpha virt. eigenvalues -- 3.94833 3.95120 3.97347 3.98413 4.01071 Alpha virt. eigenvalues -- 4.01364 4.02957 4.04094 4.04945 4.05775 Alpha virt. eigenvalues -- 4.07886 4.08044 4.09371 4.11624 4.12597 Alpha virt. eigenvalues -- 4.12975 4.14733 4.15644 4.18582 4.19551 Alpha virt. eigenvalues -- 4.19671 4.20535 4.23162 4.25340 4.26909 Alpha virt. eigenvalues -- 4.29196 4.30157 4.32629 4.33269 4.35813 Alpha virt. eigenvalues -- 4.37732 4.38287 4.39188 4.41564 4.44496 Alpha virt. eigenvalues -- 4.44632 4.46094 4.48509 4.49498 4.52309 Alpha virt. eigenvalues -- 4.52791 4.54123 4.54380 4.55387 4.57441 Alpha virt. eigenvalues -- 4.58298 4.60032 4.60584 4.62331 4.63722 Alpha virt. eigenvalues -- 4.65398 4.65725 4.67493 4.68948 4.69955 Alpha virt. eigenvalues -- 4.74516 4.75194 4.75288 4.77527 4.79264 Alpha virt. eigenvalues -- 4.81547 4.83971 4.84854 4.86965 4.90626 Alpha virt. eigenvalues -- 4.90933 4.93366 4.94717 4.95840 4.98153 Alpha virt. eigenvalues -- 4.99578 5.00928 5.01741 5.04188 5.05580 Alpha virt. eigenvalues -- 5.05817 5.07607 5.10253 5.11499 5.13675 Alpha virt. eigenvalues -- 5.14887 5.16716 5.16919 5.18318 5.19811 Alpha virt. eigenvalues -- 5.20090 5.21803 5.24592 5.26585 5.27606 Alpha virt. eigenvalues -- 5.28607 5.29924 5.31912 5.33610 5.36354 Alpha virt. eigenvalues -- 5.36944 5.38921 5.42757 5.43676 5.48343 Alpha virt. eigenvalues -- 5.51216 5.53450 5.55176 5.57171 5.60160 Alpha virt. eigenvalues -- 5.60967 5.63684 5.66215 5.67643 5.69201 Alpha virt. eigenvalues -- 5.76875 5.81674 5.83760 5.85879 5.88279 Alpha virt. eigenvalues -- 5.89455 5.91525 5.93097 5.96548 5.98726 Alpha virt. eigenvalues -- 6.02275 6.02766 6.05738 6.07629 6.08235 Alpha virt. eigenvalues -- 6.15550 6.20432 6.26292 6.27160 6.29350 Alpha virt. eigenvalues -- 6.31173 6.32018 6.36863 6.39086 6.43947 Alpha virt. eigenvalues -- 6.46722 6.48630 6.51060 6.52685 6.54738 Alpha virt. eigenvalues -- 6.56819 6.60000 6.60582 6.62235 6.65239 Alpha virt. eigenvalues -- 6.67746 6.68213 6.72581 6.73046 6.76262 Alpha virt. eigenvalues -- 6.79348 6.82120 6.83783 6.90595 6.91345 Alpha virt. eigenvalues -- 6.92829 6.95944 6.98515 7.00848 7.02263 Alpha virt. eigenvalues -- 7.03024 7.07402 7.11478 7.16158 7.17655 Alpha virt. eigenvalues -- 7.19940 7.25046 7.26201 7.29299 7.33965 Alpha virt. eigenvalues -- 7.40373 7.45525 7.49608 7.64138 7.73434 Alpha virt. eigenvalues -- 7.78071 7.81738 7.97121 8.24148 8.28930 Alpha virt. eigenvalues -- 8.38115 13.48693 14.90105 15.39564 15.56959 Alpha virt. eigenvalues -- 17.42826 17.61708 17.63921 18.20336 19.21103 Beta occ. eigenvalues -- -19.36386 -19.31492 -19.31179 -19.30524 -10.36192 Beta occ. eigenvalues -- -10.34873 -10.29293 -10.29064 -10.28799 -1.27945 Beta occ. eigenvalues -- -1.23910 -1.02452 -0.96602 -0.87989 -0.84965 Beta occ. eigenvalues -- -0.80371 -0.71409 -0.67937 -0.63072 -0.61642 Beta occ. eigenvalues -- -0.59808 -0.56873 -0.55726 -0.54154 -0.52395 Beta occ. eigenvalues -- -0.50685 -0.49151 -0.48651 -0.48116 -0.45860 Beta occ. eigenvalues -- -0.44474 -0.43947 -0.42720 -0.38724 -0.36074 Beta occ. eigenvalues -- -0.34801 Beta virt. eigenvalues -- -0.03204 0.02865 0.03314 0.03705 0.04283 Beta virt. eigenvalues -- 0.05163 0.05740 0.05835 0.06665 0.06835 Beta virt. eigenvalues -- 0.07888 0.08363 0.09903 0.10395 0.10746 Beta virt. eigenvalues -- 0.11195 0.11451 0.12188 0.12413 0.12707 Beta virt. eigenvalues -- 0.13119 0.13785 0.14318 0.14694 0.14801 Beta virt. eigenvalues -- 0.15386 0.15726 0.16325 0.16628 0.17282 Beta virt. eigenvalues -- 0.17549 0.18027 0.19257 0.19563 0.19990 Beta virt. eigenvalues -- 0.20538 0.21468 0.21867 0.22656 0.22758 Beta virt. eigenvalues -- 0.23374 0.23970 0.24800 0.25119 0.25237 Beta virt. eigenvalues -- 0.25836 0.26359 0.26551 0.26957 0.27657 Beta virt. eigenvalues -- 0.27921 0.28836 0.29102 0.29532 0.29832 Beta virt. eigenvalues -- 0.30370 0.30980 0.31567 0.31820 0.32103 Beta virt. eigenvalues -- 0.32765 0.33101 0.33731 0.34293 0.34864 Beta virt. eigenvalues -- 0.35842 0.36392 0.36607 0.37264 0.37717 Beta virt. eigenvalues -- 0.37931 0.38317 0.39284 0.40018 0.40243 Beta virt. eigenvalues -- 0.40558 0.40803 0.41364 0.42027 0.42194 Beta virt. eigenvalues -- 0.42360 0.42699 0.43239 0.44083 0.44563 Beta virt. eigenvalues -- 0.44789 0.45103 0.45444 0.45902 0.46481 Beta virt. eigenvalues -- 0.46639 0.47307 0.47819 0.48361 0.49616 Beta virt. eigenvalues -- 0.50007 0.50486 0.50595 0.51352 0.52243 Beta virt. eigenvalues -- 0.52464 0.53047 0.53629 0.54330 0.55317 Beta virt. eigenvalues -- 0.56102 0.56622 0.57229 0.57696 0.57992 Beta virt. eigenvalues -- 0.59065 0.59084 0.59864 0.60274 0.60590 Beta virt. eigenvalues -- 0.61291 0.62232 0.62964 0.63533 0.65166 Beta virt. eigenvalues -- 0.65670 0.66196 0.67047 0.67157 0.68840 Beta virt. eigenvalues -- 0.69527 0.70709 0.71183 0.71732 0.72400 Beta virt. eigenvalues -- 0.73013 0.74220 0.74907 0.75139 0.76386 Beta virt. eigenvalues -- 0.76890 0.77234 0.78249 0.78600 0.78936 Beta virt. eigenvalues -- 0.79869 0.80598 0.80919 0.81683 0.83104 Beta virt. eigenvalues -- 0.83698 0.84348 0.84863 0.85127 0.85796 Beta virt. eigenvalues -- 0.86666 0.87094 0.87636 0.88292 0.88729 Beta virt. eigenvalues -- 0.89047 0.89355 0.90300 0.90370 0.90751 Beta virt. eigenvalues -- 0.92105 0.92214 0.93133 0.93926 0.94298 Beta virt. eigenvalues -- 0.94992 0.95563 0.96634 0.97285 0.97694 Beta virt. eigenvalues -- 0.98225 0.98817 0.99286 0.99657 1.00479 Beta virt. eigenvalues -- 1.01288 1.02386 1.03250 1.03645 1.04109 Beta virt. eigenvalues -- 1.04646 1.04761 1.05377 1.06153 1.06577 Beta virt. eigenvalues -- 1.07087 1.08135 1.08746 1.09463 1.10683 Beta virt. eigenvalues -- 1.11472 1.11618 1.12074 1.13565 1.14521 Beta virt. eigenvalues -- 1.14887 1.15465 1.16199 1.17129 1.17840 Beta virt. eigenvalues -- 1.17909 1.18741 1.19700 1.20362 1.20765 Beta virt. eigenvalues -- 1.22179 1.22959 1.23609 1.24753 1.25481 Beta virt. eigenvalues -- 1.26196 1.27185 1.27764 1.28333 1.29747 Beta virt. eigenvalues -- 1.30659 1.31376 1.31878 1.32454 1.33416 Beta virt. eigenvalues -- 1.34348 1.35205 1.35799 1.36115 1.37009 Beta virt. eigenvalues -- 1.37635 1.38398 1.38998 1.40128 1.41645 Beta virt. eigenvalues -- 1.42278 1.42840 1.44312 1.44786 1.46001 Beta virt. eigenvalues -- 1.46383 1.47266 1.48313 1.49157 1.49752 Beta virt. eigenvalues -- 1.50617 1.50967 1.52696 1.53310 1.53560 Beta virt. eigenvalues -- 1.54468 1.56342 1.56633 1.57058 1.57975 Beta virt. eigenvalues -- 1.58521 1.58821 1.59352 1.59785 1.60784 Beta virt. eigenvalues -- 1.61349 1.62634 1.62968 1.63185 1.64568 Beta virt. eigenvalues -- 1.65205 1.66713 1.66994 1.67098 1.67736 Beta virt. eigenvalues -- 1.68431 1.69523 1.71020 1.71906 1.72183 Beta virt. eigenvalues -- 1.73170 1.73470 1.74613 1.75302 1.75878 Beta virt. eigenvalues -- 1.76719 1.77298 1.78994 1.79845 1.79968 Beta virt. eigenvalues -- 1.81216 1.81827 1.82421 1.82814 1.84655 Beta virt. eigenvalues -- 1.85304 1.86598 1.87612 1.87892 1.88457 Beta virt. eigenvalues -- 1.89571 1.90691 1.91778 1.92581 1.92829 Beta virt. eigenvalues -- 1.93517 1.96022 1.97067 1.97683 1.98332 Beta virt. eigenvalues -- 1.99231 2.00967 2.02548 2.04066 2.04906 Beta virt. eigenvalues -- 2.05309 2.06686 2.07698 2.09375 2.10567 Beta virt. eigenvalues -- 2.11289 2.12020 2.12167 2.13507 2.14623 Beta virt. eigenvalues -- 2.14981 2.16283 2.16808 2.17528 2.17917 Beta virt. eigenvalues -- 2.18844 2.20244 2.21125 2.22749 2.24055 Beta virt. eigenvalues -- 2.25760 2.26682 2.27263 2.28738 2.29640 Beta virt. eigenvalues -- 2.31372 2.32650 2.33636 2.34704 2.36004 Beta virt. eigenvalues -- 2.36341 2.37893 2.38952 2.39892 2.40256 Beta virt. eigenvalues -- 2.41963 2.42675 2.43498 2.46179 2.47432 Beta virt. eigenvalues -- 2.49197 2.50305 2.51765 2.54034 2.55391 Beta virt. eigenvalues -- 2.58090 2.58322 2.60765 2.61852 2.62545 Beta virt. eigenvalues -- 2.63091 2.66493 2.67969 2.69349 2.71307 Beta virt. eigenvalues -- 2.72294 2.74209 2.75727 2.77901 2.78190 Beta virt. eigenvalues -- 2.79826 2.80752 2.82250 2.85156 2.87581 Beta virt. eigenvalues -- 2.89740 2.93418 2.95405 2.95881 2.98491 Beta virt. eigenvalues -- 3.00431 3.01161 3.03171 3.06709 3.07617 Beta virt. eigenvalues -- 3.09815 3.10797 3.14828 3.17319 3.19874 Beta virt. eigenvalues -- 3.20319 3.21671 3.22765 3.24894 3.26722 Beta virt. eigenvalues -- 3.27643 3.29456 3.30230 3.32207 3.33904 Beta virt. eigenvalues -- 3.34076 3.36342 3.38046 3.40097 3.42122 Beta virt. eigenvalues -- 3.42755 3.44132 3.45796 3.46503 3.47642 Beta virt. eigenvalues -- 3.48625 3.49008 3.51331 3.52514 3.53528 Beta virt. eigenvalues -- 3.55083 3.56002 3.57526 3.59792 3.60644 Beta virt. eigenvalues -- 3.62268 3.63459 3.65301 3.65870 3.67268 Beta virt. eigenvalues -- 3.67994 3.68747 3.70312 3.71032 3.72971 Beta virt. eigenvalues -- 3.73741 3.74119 3.75686 3.77372 3.77787 Beta virt. eigenvalues -- 3.78328 3.80126 3.81689 3.84659 3.85653 Beta virt. eigenvalues -- 3.86173 3.88375 3.90550 3.91299 3.92926 Beta virt. eigenvalues -- 3.94153 3.94875 3.95143 3.97440 3.98448 Beta virt. eigenvalues -- 4.01144 4.01453 4.02977 4.04175 4.04984 Beta virt. eigenvalues -- 4.05834 4.07944 4.08095 4.09418 4.11688 Beta virt. eigenvalues -- 4.12667 4.13014 4.14758 4.15721 4.18693 Beta virt. eigenvalues -- 4.19638 4.19739 4.20599 4.23402 4.25408 Beta virt. eigenvalues -- 4.27018 4.29263 4.30218 4.32710 4.33368 Beta virt. eigenvalues -- 4.35892 4.38354 4.38451 4.39473 4.42325 Beta virt. eigenvalues -- 4.44563 4.44768 4.46190 4.48935 4.49751 Beta virt. eigenvalues -- 4.52414 4.52991 4.54245 4.54533 4.55428 Beta virt. eigenvalues -- 4.57497 4.58792 4.60327 4.60746 4.62687 Beta virt. eigenvalues -- 4.64524 4.65610 4.66293 4.68123 4.69009 Beta virt. eigenvalues -- 4.69993 4.74939 4.75396 4.75813 4.77645 Beta virt. eigenvalues -- 4.79427 4.81792 4.84207 4.85059 4.87261 Beta virt. eigenvalues -- 4.90668 4.91576 4.93458 4.94872 4.95870 Beta virt. eigenvalues -- 4.98198 4.99698 5.01189 5.01808 5.04217 Beta virt. eigenvalues -- 5.05632 5.05879 5.07715 5.10294 5.11537 Beta virt. eigenvalues -- 5.13744 5.14994 5.16752 5.17063 5.18355 Beta virt. eigenvalues -- 5.19864 5.20138 5.21838 5.24619 5.26645 Beta virt. eigenvalues -- 5.27699 5.28636 5.29975 5.32073 5.33680 Beta virt. eigenvalues -- 5.36416 5.37080 5.38942 5.42791 5.43722 Beta virt. eigenvalues -- 5.48404 5.51242 5.53515 5.55223 5.57260 Beta virt. eigenvalues -- 5.60229 5.61013 5.63752 5.66479 5.67700 Beta virt. eigenvalues -- 5.69451 5.77313 5.81715 5.83909 5.86189 Beta virt. eigenvalues -- 5.88474 5.89547 5.91602 5.93633 5.96790 Beta virt. eigenvalues -- 6.00375 6.02586 6.03149 6.06746 6.07829 Beta virt. eigenvalues -- 6.08639 6.15657 6.21319 6.27051 6.29273 Beta virt. eigenvalues -- 6.31573 6.32063 6.33544 6.38428 6.40038 Beta virt. eigenvalues -- 6.44489 6.46826 6.49744 6.51370 6.53482 Beta virt. eigenvalues -- 6.54990 6.58523 6.60769 6.61182 6.63169 Beta virt. eigenvalues -- 6.66116 6.68371 6.69990 6.73530 6.74461 Beta virt. eigenvalues -- 6.76488 6.79639 6.87631 6.88563 6.90747 Beta virt. eigenvalues -- 6.92126 6.93514 6.96267 7.00096 7.02275 Beta virt. eigenvalues -- 7.03441 7.04667 7.07665 7.11769 7.18768 Beta virt. eigenvalues -- 7.20175 7.20892 7.25760 7.26669 7.31952 Beta virt. eigenvalues -- 7.34201 7.41735 7.46264 7.52002 7.64144 Beta virt. eigenvalues -- 7.73468 7.79056 7.81806 7.98482 8.24157 Beta virt. eigenvalues -- 8.29964 8.38128 13.51499 14.90118 15.40143 Beta virt. eigenvalues -- 15.57730 17.42826 17.61715 17.63924 18.20359 Beta virt. eigenvalues -- 19.21145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.401708 0.339924 -0.040934 -0.027300 0.025341 -0.001041 2 C 0.339924 6.062996 0.380437 0.470463 -0.207765 -0.079751 3 H -0.040934 0.380437 0.417740 0.015469 -0.021206 0.003416 4 H -0.027300 0.470463 0.015469 0.435558 -0.069467 -0.041775 5 C 0.025341 -0.207765 -0.021206 -0.069467 5.976305 0.363517 6 H -0.001041 -0.079751 0.003416 -0.041775 0.363517 0.572674 7 C 0.002543 0.106192 0.014097 0.021507 -0.189404 -0.072305 8 H 0.008683 0.041079 0.001378 0.003154 -0.193408 -0.026428 9 H 0.028920 -0.051440 -0.052670 -0.014293 -0.072604 -0.002330 10 C -0.008821 -0.021519 0.001502 0.002376 -0.007800 -0.010884 11 H -0.034492 -0.026894 -0.001470 0.003443 0.043083 -0.008994 12 C -0.008816 -0.013624 0.007752 -0.001217 0.031710 0.010525 13 H -0.001781 -0.005165 -0.000288 -0.000144 0.018233 0.002546 14 H -0.000126 0.001174 0.000919 -0.000048 -0.004764 -0.000249 15 H -0.000301 0.000081 0.000514 0.000063 0.002684 0.000121 16 O -0.011801 0.015794 0.008550 0.032672 -0.177518 -0.076575 17 O -0.001122 -0.007848 -0.002465 -0.000853 -0.119717 0.024471 18 H -0.000073 -0.004230 -0.000671 -0.000338 0.004440 0.017553 19 O 0.011365 0.021784 0.000037 0.000447 -0.017300 -0.000615 20 O 0.001891 0.000955 -0.000416 -0.000284 0.022299 0.003600 7 8 9 10 11 12 1 H 0.002543 0.008683 0.028920 -0.008821 -0.034492 -0.008816 2 C 0.106192 0.041079 -0.051440 -0.021519 -0.026894 -0.013624 3 H 0.014097 0.001378 -0.052670 0.001502 -0.001470 0.007752 4 H 0.021507 0.003154 -0.014293 0.002376 0.003443 -0.001217 5 C -0.189404 -0.193408 -0.072604 -0.007800 0.043083 0.031710 6 H -0.072305 -0.026428 -0.002330 -0.010884 -0.008994 0.010525 7 C 6.217399 0.468505 0.011811 -0.185656 -0.126514 0.155416 8 H 0.468505 0.708221 -0.084869 0.012791 -0.014754 -0.062830 9 H 0.011811 -0.084869 1.027946 -0.105047 -0.000687 -0.083310 10 C -0.185656 0.012791 -0.105047 6.230466 0.302847 -0.459200 11 H -0.126514 -0.014754 -0.000687 0.302847 0.564536 -0.074538 12 C 0.155416 -0.062830 -0.083310 -0.459200 -0.074538 6.401508 13 H -0.029673 -0.037761 0.000206 -0.048311 0.008922 0.412729 14 H 0.008917 -0.000113 -0.030997 -0.020885 0.001514 0.421781 15 H 0.005526 -0.001845 0.001854 -0.015896 -0.015030 0.425176 16 O 0.052275 0.018985 0.050729 -0.010422 -0.000442 -0.005528 17 O 0.076636 -0.049201 -0.030042 -0.006681 -0.000315 0.005690 18 H -0.000184 0.006143 0.000417 0.002343 0.000269 -0.000118 19 O 0.013996 0.001454 0.004013 -0.251041 0.048078 0.037448 20 O -0.076231 -0.006143 0.025520 -0.062473 -0.013746 0.018456 13 14 15 16 17 18 1 H -0.001781 -0.000126 -0.000301 -0.011801 -0.001122 -0.000073 2 C -0.005165 0.001174 0.000081 0.015794 -0.007848 -0.004230 3 H -0.000288 0.000919 0.000514 0.008550 -0.002465 -0.000671 4 H -0.000144 -0.000048 0.000063 0.032672 -0.000853 -0.000338 5 C 0.018233 -0.004764 0.002684 -0.177518 -0.119717 0.004440 6 H 0.002546 -0.000249 0.000121 -0.076575 0.024471 0.017553 7 C -0.029673 0.008917 0.005526 0.052275 0.076636 -0.000184 8 H -0.037761 -0.000113 -0.001845 0.018985 -0.049201 0.006143 9 H 0.000206 -0.030997 0.001854 0.050729 -0.030042 0.000417 10 C -0.048311 -0.020885 -0.015896 -0.010422 -0.006681 0.002343 11 H 0.008922 0.001514 -0.015030 -0.000442 -0.000315 0.000269 12 C 0.412729 0.421781 0.425176 -0.005528 0.005690 -0.000118 13 H 0.393190 -0.002349 -0.009597 -0.001054 0.000443 -0.000117 14 H -0.002349 0.369862 -0.008158 -0.000259 0.000914 -0.000028 15 H -0.009597 -0.008158 0.395850 -0.000291 0.000296 0.000019 16 O -0.001054 -0.000259 -0.000291 8.760638 -0.158462 0.005016 17 O 0.000443 0.000914 0.000296 -0.158462 8.379335 0.190772 18 H -0.000117 -0.000028 0.000019 0.005016 0.190772 0.627548 19 O 0.013531 -0.005026 -0.020260 0.003532 -0.000893 -0.000139 20 O 0.014641 -0.002440 0.003839 0.001196 -0.002018 -0.000073 19 20 1 H 0.011365 0.001891 2 C 0.021784 0.000955 3 H 0.000037 -0.000416 4 H 0.000447 -0.000284 5 C -0.017300 0.022299 6 H -0.000615 0.003600 7 C 0.013996 -0.076231 8 H 0.001454 -0.006143 9 H 0.004013 0.025520 10 C -0.251041 -0.062473 11 H 0.048078 -0.013746 12 C 0.037448 0.018456 13 H 0.013531 0.014641 14 H -0.005026 -0.002440 15 H -0.020260 0.003839 16 O 0.003532 0.001196 17 O -0.000893 -0.002018 18 H -0.000139 -0.000073 19 O 8.707200 -0.290285 20 O -0.290285 8.753179 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000112 -0.000400 0.001263 -0.000060 0.000175 -0.000131 2 C -0.000400 0.004181 0.001977 0.000937 0.006955 -0.003611 3 H 0.001263 0.001977 0.000439 -0.000476 -0.001651 -0.000439 4 H -0.000060 0.000937 -0.000476 0.001847 -0.000152 -0.001560 5 C 0.000175 0.006955 -0.001651 -0.000152 0.014118 -0.007598 6 H -0.000131 -0.003611 -0.000439 -0.001560 -0.007598 0.002474 7 C 0.000230 -0.003340 0.001958 -0.000912 0.004077 0.001947 8 H 0.000242 0.002417 0.001004 0.000041 0.014511 -0.004728 9 H -0.002456 -0.016482 -0.004305 -0.000898 -0.018379 0.010769 10 C -0.000146 -0.000997 -0.000571 0.000424 -0.001157 0.001485 11 H -0.000076 0.003714 -0.000357 0.000603 -0.003699 -0.000960 12 C 0.001726 0.005489 0.000496 0.000104 -0.006167 -0.000921 13 H 0.000097 0.000256 -0.000058 0.000004 -0.000076 0.000154 14 H -0.000021 0.000347 0.000220 0.000001 -0.001514 -0.000257 15 H 0.000093 -0.000090 -0.000063 0.000003 0.001288 0.000089 16 O 0.000043 -0.000066 0.000147 0.000111 -0.000625 0.000946 17 O 0.000118 0.000904 0.000080 0.000152 0.000237 -0.001495 18 H 0.000010 0.000138 0.000001 0.000014 0.000128 -0.000209 19 O 0.000854 0.003885 0.000681 0.000183 -0.000982 -0.005958 20 O -0.000759 -0.003696 -0.000247 -0.000191 0.005140 0.005411 7 8 9 10 11 12 1 H 0.000230 0.000242 -0.002456 -0.000146 -0.000076 0.001726 2 C -0.003340 0.002417 -0.016482 -0.000997 0.003714 0.005489 3 H 0.001958 0.001004 -0.004305 -0.000571 -0.000357 0.000496 4 H -0.000912 0.000041 -0.000898 0.000424 0.000603 0.000104 5 C 0.004077 0.014511 -0.018379 -0.001157 -0.003699 -0.006167 6 H 0.001947 -0.004728 0.010769 0.001485 -0.000960 -0.000921 7 C 0.037852 0.010127 -0.053967 0.001482 0.001947 0.015093 8 H 0.010127 0.022912 -0.053351 -0.014495 0.003171 0.015093 9 H -0.053967 -0.053351 0.155887 0.012750 -0.008242 -0.012686 10 C 0.001482 -0.014495 0.012750 -0.053209 -0.000912 0.020155 11 H 0.001947 0.003171 -0.008242 -0.000912 0.006880 -0.007333 12 C 0.015093 0.015093 -0.012686 0.020155 -0.007333 -0.001130 13 H 0.000015 -0.002688 0.005814 0.011531 -0.001340 -0.012961 14 H 0.001153 0.005488 -0.013151 -0.001303 0.003484 0.007230 15 H 0.000666 -0.002158 0.004007 -0.007915 -0.003616 0.000274 16 O 0.000502 -0.000016 -0.002203 -0.000052 0.000254 0.000418 17 O 0.000434 0.001289 -0.001925 -0.000521 -0.000029 0.000105 18 H -0.000029 0.000028 0.000013 -0.000030 -0.000025 -0.000005 19 O 0.002126 0.007759 -0.011735 0.004248 0.006597 -0.018985 20 O -0.012902 -0.011072 0.007573 0.026576 0.002678 -0.004879 13 14 15 16 17 18 1 H 0.000097 -0.000021 0.000093 0.000043 0.000118 0.000010 2 C 0.000256 0.000347 -0.000090 -0.000066 0.000904 0.000138 3 H -0.000058 0.000220 -0.000063 0.000147 0.000080 0.000001 4 H 0.000004 0.000001 0.000003 0.000111 0.000152 0.000014 5 C -0.000076 -0.001514 0.001288 -0.000625 0.000237 0.000128 6 H 0.000154 -0.000257 0.000089 0.000946 -0.001495 -0.000209 7 C 0.000015 0.001153 0.000666 0.000502 0.000434 -0.000029 8 H -0.002688 0.005488 -0.002158 -0.000016 0.001289 0.000028 9 H 0.005814 -0.013151 0.004007 -0.002203 -0.001925 0.000013 10 C 0.011531 -0.001303 -0.007915 -0.000052 -0.000521 -0.000030 11 H -0.001340 0.003484 -0.003616 0.000254 -0.000029 -0.000025 12 C -0.012961 0.007230 0.000274 0.000418 0.000105 -0.000005 13 H 0.001299 -0.004852 0.004638 -0.000001 -0.000044 0.000010 14 H -0.004852 0.012889 -0.010756 0.000113 0.000035 -0.000012 15 H 0.004638 -0.010756 0.012772 -0.000027 -0.000005 0.000007 16 O -0.000001 0.000113 -0.000027 0.000905 0.000023 -0.000014 17 O -0.000044 0.000035 -0.000005 0.000023 0.000814 -0.000073 18 H 0.000010 -0.000012 0.000007 -0.000014 -0.000073 0.000044 19 O 0.000629 -0.003496 0.007981 0.000483 0.000635 0.000009 20 O -0.005504 0.003519 -0.006582 -0.000452 -0.000760 -0.000001 19 20 1 H 0.000854 -0.000759 2 C 0.003885 -0.003696 3 H 0.000681 -0.000247 4 H 0.000183 -0.000191 5 C -0.000982 0.005140 6 H -0.005958 0.005411 7 C 0.002126 -0.012902 8 H 0.007759 -0.011072 9 H -0.011735 0.007573 10 C 0.004248 0.026576 11 H 0.006597 0.002678 12 C -0.018985 -0.004879 13 H 0.000629 -0.005504 14 H -0.003496 0.003519 15 H 0.007981 -0.006582 16 O 0.000483 -0.000452 17 O 0.000635 -0.000760 18 H 0.000009 -0.000001 19 O 0.466299 -0.169102 20 O -0.169102 0.870248 Mulliken charges and spin densities: 1 2 1 H 0.316234 0.000690 2 C -1.022643 0.002518 3 H 0.268308 0.000100 4 H 0.170567 0.000172 5 C 0.593341 0.004631 6 H 0.322525 -0.004590 7 C -0.474853 0.008458 8 H 0.206961 -0.004428 9 H 0.376872 -0.002968 10 C 0.662313 -0.002655 11 H 0.345183 0.002737 12 C -1.219010 0.001112 13 H 0.271798 -0.003076 14 H 0.270361 -0.000884 15 H 0.235356 0.000606 16 O -0.507034 0.000489 17 O -0.298939 -0.000025 18 H 0.151453 0.000004 19 O -0.277326 0.292113 20 O -0.391467 0.704996 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.267534 0.003480 5 C 0.915865 0.000041 7 C 0.108981 0.001062 10 C 1.007496 0.000083 12 C -0.441495 -0.002242 16 O -0.507034 0.000489 17 O -0.147486 -0.000021 19 O -0.277326 0.292113 20 O -0.391467 0.704996 Electronic spatial extent (au): = 1451.2682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0395 Y= 1.8706 Z= 0.3896 Tot= 1.9112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3664 YY= -53.2550 ZZ= -55.8521 XY= 4.4813 XZ= 9.1406 YZ= 0.8541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5419 YY= 1.5695 ZZ= -1.0276 XY= 4.4813 XZ= 9.1406 YZ= 0.8541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0260 YYY= -9.9878 ZZZ= -1.1586 XYY= -10.5512 XXY= -8.0482 XXZ= -8.6627 XZZ= -5.6107 YZZ= -0.2030 YYZ= -3.6446 XYZ= -8.7599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.5957 YYYY= -389.7986 ZZZZ= -281.0030 XXXY= 54.2339 XXXZ= 33.6062 YYYX= 26.0952 YYYZ= 6.9370 ZZZX= -5.4872 ZZZY= 4.8748 XXYY= -229.2707 XXZZ= -240.4980 YYZZ= -114.1525 XXYZ= 13.0211 YYXZ= 10.4966 ZZXY= 5.7097 N-N= 4.991389333986D+02 E-N=-2.165303381494D+03 KE= 4.950172607945D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.06767 0.02414 0.02257 2 C(13) 0.00001 0.01552 0.00554 0.00518 3 H(1) 0.00001 0.03405 0.01215 0.01136 4 H(1) -0.00001 -0.05763 -0.02056 -0.01922 5 C(13) -0.00085 -0.95831 -0.34195 -0.31966 6 H(1) 0.00002 0.07567 0.02700 0.02524 7 C(13) 0.00341 3.83698 1.36913 1.27988 8 H(1) -0.00005 -0.24292 -0.08668 -0.08103 9 H(1) -0.00038 -1.70941 -0.60996 -0.57020 10 C(13) -0.01011 -11.37109 -4.05749 -3.79299 11 H(1) -0.00035 -1.57437 -0.56177 -0.52515 12 C(13) 0.00413 4.64504 1.65746 1.54942 13 H(1) -0.00007 -0.31774 -0.11338 -0.10599 14 H(1) -0.00040 -1.80626 -0.64452 -0.60250 15 H(1) -0.00025 -1.12915 -0.40291 -0.37664 16 O(17) 0.00020 -0.12293 -0.04386 -0.04100 17 O(17) -0.00001 0.00605 0.00216 0.00202 18 H(1) 0.00000 -0.01776 -0.00634 -0.00593 19 O(17) 0.04038 -24.47954 -8.73491 -8.16550 20 O(17) 0.03998 -24.23399 -8.64729 -8.08359 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000355 0.002679 -0.003034 2 Atom 0.001761 0.000294 -0.002055 3 Atom 0.000510 0.000462 -0.000972 4 Atom 0.001373 -0.000042 -0.001331 5 Atom 0.006127 -0.002439 -0.003688 6 Atom 0.011691 -0.004525 -0.007166 7 Atom 0.007785 -0.006540 -0.001245 8 Atom 0.000166 -0.005188 0.005022 9 Atom -0.001001 -0.001745 0.002747 10 Atom -0.007420 -0.001778 0.009198 11 Atom -0.006684 0.008039 -0.001355 12 Atom -0.006312 -0.006667 0.012979 13 Atom -0.006610 -0.005202 0.011813 14 Atom -0.003258 -0.001727 0.004985 15 Atom 0.001206 -0.003192 0.001986 16 Atom 0.003567 -0.002086 -0.001481 17 Atom 0.002913 -0.001829 -0.001084 18 Atom 0.002533 -0.001221 -0.001312 19 Atom 1.512394 -0.849774 -0.662620 20 Atom 2.795401 -1.527344 -1.268057 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004256 -0.000119 0.000064 2 Atom -0.003113 -0.000920 0.000506 3 Atom -0.001861 -0.000917 0.000891 4 Atom -0.001822 0.000054 -0.000035 5 Atom -0.003532 -0.003262 0.000719 6 Atom -0.003919 0.000790 -0.000213 7 Atom 0.007344 -0.016921 -0.001398 8 Atom -0.000366 -0.010134 -0.000171 9 Atom -0.001274 -0.003828 0.002949 10 Atom -0.002534 -0.004084 0.010665 11 Atom -0.002924 -0.001560 0.011552 12 Atom -0.006023 0.014947 -0.004099 13 Atom 0.000252 0.005733 0.000635 14 Atom -0.000113 0.001020 0.003307 15 Atom 0.003776 0.006478 0.004021 16 Atom -0.000742 -0.000017 0.000305 17 Atom 0.000752 -0.001852 -0.000206 18 Atom 0.000719 -0.000656 -0.000096 19 Atom 0.032676 0.518080 0.034400 20 Atom 0.060962 0.966091 0.009444 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -1.630 -0.582 -0.544 0.2692 0.1893 0.9443 1 H(1) Bbb -0.0029 -1.534 -0.547 -0.512 0.7478 0.5768 -0.3289 Bcc 0.0059 3.164 1.129 1.055 -0.6069 0.7947 0.0137 Baa -0.0024 -0.318 -0.113 -0.106 0.4979 0.4398 0.7474 2 C(13) Bbb -0.0020 -0.271 -0.097 -0.091 0.3858 0.6595 -0.6451 Bcc 0.0044 0.589 0.210 0.197 0.7767 -0.6096 -0.1587 Baa -0.0014 -0.753 -0.269 -0.251 0.4074 -0.0295 0.9128 3 H(1) Bbb -0.0014 -0.732 -0.261 -0.244 0.6160 0.7467 -0.2508 Bcc 0.0028 1.485 0.530 0.495 0.6742 -0.6645 -0.3224 Baa -0.0013 -0.711 -0.254 -0.237 -0.0336 -0.0201 0.9992 4 H(1) Bbb -0.0013 -0.688 -0.245 -0.229 0.5639 0.8251 0.0356 Bcc 0.0026 1.398 0.499 0.466 0.8252 -0.5647 0.0163 Baa -0.0048 -0.639 -0.228 -0.213 0.3534 0.2591 0.8989 5 C(13) Bbb -0.0035 -0.476 -0.170 -0.159 0.2158 0.9124 -0.3478 Bcc 0.0083 1.115 0.398 0.372 0.9103 -0.3169 -0.2665 Baa -0.0072 -3.842 -1.371 -1.282 -0.0363 0.0263 0.9990 6 H(1) Bbb -0.0054 -2.893 -1.032 -0.965 0.2240 0.9744 -0.0175 Bcc 0.0126 6.735 2.403 2.247 0.9739 -0.2231 0.0413 Baa -0.0157 -2.103 -0.751 -0.702 0.6158 -0.3904 0.6844 7 C(13) Bbb -0.0067 -0.895 -0.319 -0.298 0.0694 0.8921 0.4464 Bcc 0.0223 2.998 1.070 1.000 0.7848 0.2274 -0.5765 Baa -0.0079 -4.206 -1.501 -1.403 0.7773 0.1443 0.6123 8 H(1) Bbb -0.0051 -2.738 -0.977 -0.913 -0.1102 0.9895 -0.0933 Bcc 0.0130 6.944 2.478 2.316 -0.6193 0.0051 0.7851 Baa -0.0037 -1.964 -0.701 -0.655 0.6155 -0.5102 0.6007 9 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.6270 0.7788 0.0190 Bcc 0.0064 3.404 1.215 1.135 -0.4774 0.3650 0.7993 Baa -0.0084 -1.126 -0.402 -0.376 0.9296 0.3685 -0.0076 10 C(13) Bbb -0.0083 -1.110 -0.396 -0.370 -0.3124 0.7766 -0.5471 Bcc 0.0167 2.236 0.798 0.746 -0.1957 0.5110 0.8370 Baa -0.0092 -4.900 -1.748 -1.634 -0.1615 -0.5685 0.8067 11 H(1) Bbb -0.0071 -3.789 -1.352 -1.264 0.9766 0.0256 0.2136 Bcc 0.0163 8.689 3.100 2.898 -0.1421 0.8223 0.5511 Baa -0.0158 -2.125 -0.758 -0.709 0.8415 0.3819 -0.3822 12 C(13) Bbb -0.0067 -0.904 -0.323 -0.302 -0.2401 0.8980 0.3687 Bcc 0.0226 3.029 1.081 1.010 0.4840 -0.2185 0.8473 Baa -0.0083 -4.402 -1.571 -1.468 0.9615 -0.0226 -0.2740 13 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 0.0117 0.9991 -0.0412 Bcc 0.0135 7.190 2.566 2.398 0.2747 0.0364 0.9608 Baa -0.0037 -1.984 -0.708 -0.662 0.7891 0.5378 -0.2968 14 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.6072 0.7560 -0.2445 Bcc 0.0064 3.428 1.223 1.143 0.0929 0.3731 0.9231 Baa -0.0054 -2.903 -1.036 -0.968 -0.2503 0.9259 -0.2830 15 H(1) Bbb -0.0049 -2.611 -0.932 -0.871 0.7311 -0.0108 -0.6821 Bcc 0.0103 5.514 1.968 1.839 0.6347 0.3776 0.6743 Baa -0.0023 0.166 0.059 0.055 0.1169 0.9306 -0.3468 16 O(17) Bbb -0.0014 0.099 0.035 0.033 0.0547 0.3426 0.9379 Bcc 0.0037 -0.265 -0.095 -0.088 0.9916 -0.1286 -0.0109 Baa -0.0020 0.143 0.051 0.048 -0.2749 0.8896 -0.3647 17 O(17) Bbb -0.0018 0.128 0.046 0.043 0.2697 0.4355 0.8589 Bcc 0.0037 -0.271 -0.097 -0.090 0.9229 0.1377 -0.3596 Baa -0.0014 -0.762 -0.272 -0.254 0.2060 -0.2782 0.9382 18 H(1) Bbb -0.0013 -0.718 -0.256 -0.240 -0.1231 0.9438 0.3069 Bcc 0.0028 1.480 0.528 0.494 0.9708 0.1787 -0.1601 Baa -0.8591 62.167 22.183 20.737 0.0547 0.9490 -0.3104 19 O(17) Bbb -0.7710 55.788 19.906 18.609 -0.2143 0.3148 0.9246 Bcc 1.6301 -117.954 -42.089 -39.345 0.9752 0.0159 0.2206 Baa -1.5286 110.608 39.468 36.895 -0.0348 0.9951 0.0930 20 O(17) Bbb -1.4856 107.500 38.359 35.858 -0.2177 -0.0984 0.9710 Bcc 3.0142 -218.108 -77.826 -72.753 0.9754 0.0136 0.2201 --------------------------------------------------------------------------------- 1\1\GINC-NODE133\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.528215 5064,2.2017330327,-1.159451199\C,-1.3750591986,1.8018325545,-0.6039816 281\H,-1.5087555546,2.3910676926,0.3038343673\H,-2.264261976,1.9100765 947,-1.2223837049\C,-1.1410841863,0.341053475,-0.2691695115\H,-0.96545 6711,-0.2260098084,-1.1880544729\C,0.0029431304,0.1038521562,0.7113514 735\H,0.0520126536,-0.9581655708,0.947000167\H,-0.220330891,0.63643038 85,1.6387600176\C,1.367961773,0.563391743,0.2320072126\H,1.3627881067, 1.628104502,-0.0017725535\C,2.4815074714,0.2459399303,1.2066236724\H,2 .5297373998,-0.8264063923,1.3880460594\H,2.29113087,0.7506818317,2.153 109232\H,3.4420307864,0.5837989717,0.8207541319\O,-2.3745097086,-0.095 6874174,0.2991811132\O,-2.3155880565,-1.5050873302,0.4892031749\H,-2.8 496886372,-1.8200065848,-0.2470028952\O,1.6772244627,-0.0128706389,-1. 0796927521\O,1.7244377722,-1.3121181301,-1.0550419046\\Version=EM64L-G 09RevD.01\State=2-A\HF=-497.8650965\S2=0.754597\S2-1=0.\S2A=0.750014\R MSD=7.685e-09\RMSF=5.531e-06\Dipole=0.0051442,0.7429006,0.1159355\Quad rupole=-0.4198703,1.3366074,-0.9167371,3.6484235,6.6073639,0.6086742\P G=C01 [X(C5H11O4)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 2 days 7 hours 49 minutes 29.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:29:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r062.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.5282155064,2.2017330327,-1.159451199 C,0,-1.3750591986,1.8018325545,-0.6039816281 H,0,-1.5087555546,2.3910676926,0.3038343673 H,0,-2.264261976,1.9100765947,-1.2223837049 C,0,-1.1410841863,0.341053475,-0.2691695115 H,0,-0.965456711,-0.2260098084,-1.1880544729 C,0,0.0029431304,0.1038521562,0.7113514735 H,0,0.0520126536,-0.9581655708,0.947000167 H,0,-0.220330891,0.6364303885,1.6387600176 C,0,1.367961773,0.563391743,0.2320072126 H,0,1.3627881067,1.628104502,-0.0017725535 C,0,2.4815074714,0.2459399303,1.2066236724 H,0,2.5297373998,-0.8264063923,1.3880460594 H,0,2.29113087,0.7506818317,2.153109232 H,0,3.4420307864,0.5837989717,0.8207541319 O,0,-2.3745097086,-0.0956874174,0.2991811132 O,0,-2.3155880565,-1.5050873302,0.4892031749 H,0,-2.8496886372,-1.8200065848,-0.2470028952 O,0,1.6772244627,-0.0128706389,-1.0796927521 O,0,1.7244377722,-1.3121181301,-1.0550419046 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5168 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.094 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5253 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4266 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.089 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.518 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5135 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4657 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4234 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9625 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3003 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7586 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.9987 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2633 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6063 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8258 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3154 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.7895 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.0393 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.4426 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.8123 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3461 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.1679 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.9399 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.4577 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.1122 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5138 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.848 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.7136 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.0474 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.2516 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.6903 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.271 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.133 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.7907 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.2744 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.4944 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.8388 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6224 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0026 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5585 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.6955 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.472 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5526 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.0402 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.6649 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -173.0227 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.517 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.8119 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 66.5005 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 62.1628 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -174.1321 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.8197 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 176.0161 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 59.2755 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -61.4337 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.2912 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -177.0317 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 62.2591 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 58.9662 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -57.7743 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -178.4835 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 172.5288 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 55.5449 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -64.6016 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 58.1665 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -177.1261 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -53.3328 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -179.2341 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -54.5267 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 69.2666 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -62.9486 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 61.7589 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -174.4478 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 58.6978 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -60.7673 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 179.4964 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -176.1754 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 64.3595 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -55.3768 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -65.5866 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 174.9483 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 55.212 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -61.5697 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -179.3179 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 64.1894 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -103.1668 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 -0.528216 2.201733 -1.159451 2 6 0 -1.375059 1.801833 -0.603982 3 1 0 -1.508756 2.391068 0.303834 4 1 0 -2.264262 1.910077 -1.222384 5 6 0 -1.141084 0.341053 -0.269170 6 1 0 -0.965457 -0.226010 -1.188054 7 6 0 0.002943 0.103852 0.711351 8 1 0 0.052013 -0.958166 0.947000 9 1 0 -0.220331 0.636430 1.638760 10 6 0 1.367962 0.563392 0.232007 11 1 0 1.362788 1.628105 -0.001773 12 6 0 2.481507 0.245940 1.206624 13 1 0 2.529737 -0.826406 1.388046 14 1 0 2.291131 0.750682 2.153109 15 1 0 3.442031 0.583799 0.820754 16 8 0 -2.374510 -0.095687 0.299181 17 8 0 -2.315588 -1.505087 0.489203 18 1 0 -2.849689 -1.820007 -0.247003 19 8 0 1.677224 -0.012871 -1.079693 20 8 0 1.724438 -1.312118 -1.055042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088858 0.000000 3 H 1.771584 1.090506 0.000000 4 H 1.761500 1.088494 1.769600 0.000000 5 C 2.151822 1.516812 2.160110 2.152203 0.000000 6 H 2.466968 2.149665 3.061046 2.500188 1.093963 7 C 2.860618 2.551887 2.771761 3.484537 1.525282 8 H 3.841713 3.472703 3.750603 4.277636 2.142550 9 H 3.221017 2.778750 2.553589 3.739782 2.138979 10 C 2.866323 3.123584 3.408968 4.137857 2.568253 11 H 2.290232 2.808673 2.986850 3.837303 2.827964 12 C 4.299054 4.535659 4.619394 5.584958 3.912823 13 H 5.001045 5.111091 5.276086 6.106154 4.193359 14 H 4.585556 4.706104 4.533191 5.787033 4.220821 15 H 4.722476 5.168930 5.295631 6.204450 4.717182 16 O 3.288548 2.327055 2.633155 2.520001 1.426571 17 O 4.433202 3.607682 3.983135 3.820407 2.315777 18 H 4.732461 3.926791 4.453613 3.899694 2.754996 19 O 3.126467 3.582720 4.224161 4.387870 2.953824 20 O 4.175224 4.416676 5.100360 5.130328 3.400263 6 7 8 9 10 6 H 0.000000 7 C 2.157394 0.000000 8 H 2.475834 1.088954 0.000000 9 H 3.047933 1.092510 1.759386 0.000000 10 C 2.843338 1.517967 2.134965 2.122961 0.000000 11 H 3.204018 2.163578 3.050753 2.486168 1.090089 12 C 4.223598 2.531554 2.723916 2.763902 1.513485 13 H 4.383281 2.776326 2.520119 3.125000 2.148880 14 H 4.766830 2.780802 3.064067 2.566135 2.139615 15 H 4.910911 3.474139 3.726368 3.752972 2.156108 16 O 2.052872 2.421153 2.655475 2.640257 3.800657 17 O 2.504414 2.830834 2.472698 3.209000 4.232410 18 H 2.641351 3.571720 3.253964 4.062475 4.868122 19 O 2.653476 2.454523 2.764486 3.378209 1.465701 20 O 2.903938 2.844057 2.632577 3.851693 2.302413 11 12 13 14 15 11 H 0.000000 12 C 2.149915 0.000000 13 H 3.052538 1.088654 0.000000 14 H 2.505036 1.089423 1.769029 0.000000 15 H 2.467868 1.088875 1.772788 1.768500 0.000000 16 O 4.126673 4.951875 5.076536 5.091325 5.879276 17 O 4.856789 5.156832 4.974506 5.392489 6.133804 18 H 5.449272 5.899391 5.709540 6.228724 6.819393 19 O 1.988362 2.437437 2.734658 3.378003 2.661251 20 O 3.144054 2.848830 2.617843 3.855972 3.172261 16 17 18 19 20 16 O 0.000000 17 O 1.423372 0.000000 18 H 1.870131 0.962516 0.000000 19 O 4.280736 4.542103 4.944902 0.000000 20 O 4.484974 4.329404 4.672634 1.300339 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 -0.473848 2.248795 -1.055396 2 6 0 -1.330557 1.834582 -0.526165 3 1 0 -1.461757 2.379368 0.409355 4 1 0 -2.213617 1.987554 -1.143923 5 6 0 -1.121081 0.355357 -0.263992 6 1 0 -0.947542 -0.167379 -1.209183 7 6 0 0.012251 0.051438 0.710521 8 1 0 0.043582 -1.021727 0.892605 9 1 0 -0.209509 0.540045 1.662185 10 6 0 1.387427 0.513364 0.263597 11 1 0 1.400013 1.588448 0.083793 12 6 0 2.489109 0.130074 1.227973 13 1 0 2.519829 -0.950663 1.355374 14 1 0 2.299686 0.589414 2.197492 15 1 0 3.457343 0.472037 0.865710 16 8 0 -2.364967 -0.090317 0.273805 17 8 0 -2.328716 -1.508237 0.392861 18 1 0 -2.862288 -1.777402 -0.361651 19 8 0 1.697226 -0.000851 -1.073521 20 8 0 1.724608 -1.300267 -1.114140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3228331 0.9498332 0.8733743 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 499.1510707452 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 = 499.1389333986 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865096503 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.78539290D+02 **** Warning!!: The largest beta MO coefficient is 0.78829854D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.93D+01 1.24D+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= 1.45D+01 4.94D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D+00 1.65D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.86D-02 1.52D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.63D-04 1.78D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.35D-06 1.37D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.32D-08 1.15D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.05D-10 1.08D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.86D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.44D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 82.44 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 -- -19.37277 -19.32204 -19.31493 -19.31179 -10.36159 Alpha occ. eigenvalues -- -10.34871 -10.29314 -10.29086 -10.28799 -1.30792 Alpha occ. eigenvalues -- -1.23912 -1.02478 -0.99125 -0.89160 -0.85442 Alpha occ. eigenvalues -- -0.80447 -0.71831 -0.68581 -0.63222 -0.62040 Alpha occ. eigenvalues -- -0.61340 -0.58905 -0.56889 -0.56125 -0.52888 Alpha occ. eigenvalues -- -0.51000 -0.49407 -0.48911 -0.48451 -0.47941 Alpha occ. eigenvalues -- -0.45181 -0.44283 -0.42779 -0.38833 -0.36934 Alpha occ. eigenvalues -- -0.36659 -0.35723 Alpha virt. eigenvalues -- 0.02863 0.03304 0.03687 0.04278 0.05130 Alpha virt. eigenvalues -- 0.05737 0.05821 0.06662 0.06814 0.07879 Alpha virt. eigenvalues -- 0.08304 0.09877 0.10394 0.10726 0.11126 Alpha virt. eigenvalues -- 0.11438 0.12161 0.12357 0.12683 0.13097 Alpha virt. eigenvalues -- 0.13761 0.14241 0.14669 0.14736 0.15267 Alpha virt. eigenvalues -- 0.15716 0.16294 0.16556 0.17242 0.17430 Alpha virt. eigenvalues -- 0.17841 0.19228 0.19434 0.19976 0.20432 Alpha virt. eigenvalues -- 0.21413 0.21826 0.22545 0.22744 0.23281 Alpha virt. eigenvalues -- 0.23771 0.24506 0.24955 0.25184 0.25720 Alpha virt. eigenvalues -- 0.26229 0.26377 0.26691 0.27581 0.27865 Alpha virt. eigenvalues -- 0.28763 0.28839 0.29489 0.29765 0.30238 Alpha virt. eigenvalues -- 0.30961 0.31446 0.31812 0.32078 0.32712 Alpha virt. eigenvalues -- 0.33071 0.33675 0.34258 0.34842 0.35789 Alpha virt. eigenvalues -- 0.36380 0.36594 0.37242 0.37709 0.37895 Alpha virt. eigenvalues -- 0.38245 0.39231 0.39997 0.40231 0.40537 Alpha virt. eigenvalues -- 0.40763 0.41333 0.42003 0.42153 0.42346 Alpha virt. eigenvalues -- 0.42690 0.43182 0.44042 0.44538 0.44773 Alpha virt. eigenvalues -- 0.45092 0.45455 0.45875 0.46467 0.46629 Alpha virt. eigenvalues -- 0.47268 0.47766 0.48334 0.49602 0.49988 Alpha virt. eigenvalues -- 0.50472 0.50561 0.51324 0.52221 0.52422 Alpha virt. eigenvalues -- 0.53042 0.53586 0.54319 0.55292 0.56078 Alpha virt. eigenvalues -- 0.56602 0.57164 0.57601 0.57968 0.58984 Alpha virt. eigenvalues -- 0.59056 0.59836 0.60267 0.60577 0.61286 Alpha virt. eigenvalues -- 0.62215 0.62943 0.63498 0.65019 0.65632 Alpha virt. eigenvalues -- 0.66194 0.66990 0.67103 0.68776 0.69368 Alpha virt. eigenvalues -- 0.70662 0.71099 0.71643 0.72358 0.72981 Alpha virt. eigenvalues -- 0.74185 0.74892 0.75077 0.76332 0.76804 Alpha virt. eigenvalues -- 0.77157 0.78190 0.78481 0.78787 0.79752 Alpha virt. eigenvalues -- 0.80543 0.80807 0.81606 0.82990 0.83490 Alpha virt. eigenvalues -- 0.84304 0.84785 0.85101 0.85750 0.86564 Alpha virt. eigenvalues -- 0.86985 0.87577 0.88239 0.88608 0.88972 Alpha virt. eigenvalues -- 0.89316 0.90205 0.90314 0.90708 0.92035 Alpha virt. eigenvalues -- 0.92073 0.93057 0.93918 0.94290 0.94943 Alpha virt. eigenvalues -- 0.95487 0.96517 0.97191 0.97660 0.98034 Alpha virt. eigenvalues -- 0.98781 0.99220 0.99574 1.00430 1.01223 Alpha virt. eigenvalues -- 1.02295 1.03225 1.03632 1.04049 1.04379 Alpha virt. eigenvalues -- 1.04700 1.05375 1.06122 1.06511 1.07075 Alpha virt. eigenvalues -- 1.08050 1.08667 1.09457 1.10634 1.11394 Alpha virt. eigenvalues -- 1.11536 1.12039 1.13529 1.14457 1.14866 Alpha virt. eigenvalues -- 1.15450 1.16146 1.17120 1.17809 1.17879 Alpha virt. eigenvalues -- 1.18692 1.19625 1.20344 1.20731 1.22158 Alpha virt. eigenvalues -- 1.22895 1.23568 1.24681 1.25418 1.26119 Alpha virt. eigenvalues -- 1.27140 1.27736 1.28222 1.29726 1.30617 Alpha virt. eigenvalues -- 1.31253 1.31825 1.32405 1.33387 1.34249 Alpha virt. eigenvalues -- 1.35090 1.35711 1.36095 1.36848 1.37556 Alpha virt. eigenvalues -- 1.38383 1.38988 1.40066 1.41527 1.42205 Alpha virt. eigenvalues -- 1.42572 1.44080 1.44667 1.45905 1.46309 Alpha virt. eigenvalues -- 1.47243 1.48243 1.49082 1.49621 1.50584 Alpha virt. eigenvalues -- 1.50866 1.52566 1.53261 1.53465 1.54398 Alpha virt. eigenvalues -- 1.56314 1.56604 1.57028 1.57956 1.58483 Alpha virt. eigenvalues -- 1.58767 1.59320 1.59751 1.60767 1.61198 Alpha virt. eigenvalues -- 1.62581 1.62923 1.63159 1.64502 1.65146 Alpha virt. eigenvalues -- 1.66619 1.66856 1.66946 1.67681 1.68342 Alpha virt. eigenvalues -- 1.69491 1.70931 1.71774 1.72152 1.73044 Alpha virt. eigenvalues -- 1.73380 1.74537 1.75189 1.75806 1.76639 Alpha virt. eigenvalues -- 1.77197 1.78933 1.79798 1.79920 1.81152 Alpha virt. eigenvalues -- 1.81749 1.82325 1.82738 1.84615 1.85187 Alpha virt. eigenvalues -- 1.86504 1.87532 1.87729 1.88391 1.89449 Alpha virt. eigenvalues -- 1.90622 1.91747 1.92373 1.92703 1.93337 Alpha virt. eigenvalues -- 1.95931 1.96714 1.97568 1.98168 1.99133 Alpha virt. eigenvalues -- 2.00847 2.02279 2.04019 2.04793 2.05058 Alpha virt. eigenvalues -- 2.06632 2.07568 2.09235 2.10096 2.11247 Alpha virt. eigenvalues -- 2.11892 2.12039 2.13396 2.14293 2.14676 Alpha virt. eigenvalues -- 2.15749 2.16592 2.17398 2.17705 2.18406 Alpha virt. eigenvalues -- 2.20081 2.20986 2.22140 2.23864 2.25567 Alpha virt. eigenvalues -- 2.25928 2.26783 2.28204 2.29433 2.31124 Alpha virt. eigenvalues -- 2.32449 2.33133 2.34439 2.35616 2.35948 Alpha virt. eigenvalues -- 2.37399 2.38691 2.39619 2.39877 2.41669 Alpha virt. eigenvalues -- 2.42460 2.43396 2.46037 2.47200 2.48998 Alpha virt. eigenvalues -- 2.49934 2.51629 2.53695 2.55233 2.57659 Alpha virt. eigenvalues -- 2.57975 2.60592 2.61656 2.62199 2.62846 Alpha virt. eigenvalues -- 2.66297 2.67707 2.69007 2.70897 2.71949 Alpha virt. eigenvalues -- 2.74117 2.75599 2.77745 2.77913 2.79616 Alpha virt. eigenvalues -- 2.80544 2.82131 2.85023 2.87337 2.89644 Alpha virt. eigenvalues -- 2.93173 2.95103 2.95493 2.98265 3.00287 Alpha virt. eigenvalues -- 3.00876 3.02664 3.06463 3.07475 3.09596 Alpha virt. eigenvalues -- 3.10600 3.14698 3.16975 3.19707 3.20225 Alpha virt. eigenvalues -- 3.21572 3.22620 3.24788 3.26422 3.26784 Alpha virt. eigenvalues -- 3.29340 3.30100 3.32131 3.33691 3.33847 Alpha virt. eigenvalues -- 3.36053 3.37970 3.40004 3.42042 3.42669 Alpha virt. eigenvalues -- 3.44064 3.45688 3.46303 3.47494 3.48549 Alpha virt. eigenvalues -- 3.48915 3.51283 3.52443 3.53474 3.54840 Alpha virt. eigenvalues -- 3.55883 3.57291 3.59672 3.60540 3.62229 Alpha virt. eigenvalues -- 3.63247 3.65209 3.65808 3.67205 3.67925 Alpha virt. eigenvalues -- 3.68699 3.70241 3.70885 3.72941 3.73660 Alpha virt. eigenvalues -- 3.74046 3.75584 3.77350 3.77753 3.78293 Alpha virt. eigenvalues -- 3.80090 3.81636 3.84618 3.85600 3.86102 Alpha virt. eigenvalues -- 3.88318 3.90515 3.91266 3.92834 3.94084 Alpha virt. eigenvalues -- 3.94833 3.95120 3.97347 3.98413 4.01071 Alpha virt. eigenvalues -- 4.01364 4.02957 4.04094 4.04945 4.05775 Alpha virt. eigenvalues -- 4.07886 4.08044 4.09371 4.11624 4.12597 Alpha virt. eigenvalues -- 4.12975 4.14733 4.15644 4.18582 4.19551 Alpha virt. eigenvalues -- 4.19671 4.20535 4.23162 4.25340 4.26909 Alpha virt. eigenvalues -- 4.29196 4.30157 4.32629 4.33269 4.35813 Alpha virt. eigenvalues -- 4.37732 4.38287 4.39188 4.41564 4.44496 Alpha virt. eigenvalues -- 4.44632 4.46094 4.48509 4.49498 4.52309 Alpha virt. eigenvalues -- 4.52791 4.54123 4.54380 4.55387 4.57441 Alpha virt. eigenvalues -- 4.58298 4.60032 4.60584 4.62331 4.63722 Alpha virt. eigenvalues -- 4.65398 4.65725 4.67493 4.68948 4.69955 Alpha virt. eigenvalues -- 4.74516 4.75194 4.75288 4.77527 4.79264 Alpha virt. eigenvalues -- 4.81547 4.83971 4.84854 4.86965 4.90626 Alpha virt. eigenvalues -- 4.90933 4.93366 4.94717 4.95840 4.98153 Alpha virt. eigenvalues -- 4.99578 5.00928 5.01741 5.04188 5.05580 Alpha virt. eigenvalues -- 5.05817 5.07607 5.10253 5.11499 5.13675 Alpha virt. eigenvalues -- 5.14887 5.16716 5.16919 5.18318 5.19811 Alpha virt. eigenvalues -- 5.20090 5.21803 5.24592 5.26585 5.27606 Alpha virt. eigenvalues -- 5.28607 5.29924 5.31912 5.33610 5.36354 Alpha virt. eigenvalues -- 5.36944 5.38921 5.42757 5.43676 5.48343 Alpha virt. eigenvalues -- 5.51216 5.53450 5.55176 5.57171 5.60160 Alpha virt. eigenvalues -- 5.60967 5.63684 5.66215 5.67643 5.69201 Alpha virt. eigenvalues -- 5.76875 5.81674 5.83760 5.85879 5.88279 Alpha virt. eigenvalues -- 5.89455 5.91525 5.93097 5.96548 5.98726 Alpha virt. eigenvalues -- 6.02275 6.02766 6.05738 6.07629 6.08235 Alpha virt. eigenvalues -- 6.15550 6.20432 6.26292 6.27160 6.29350 Alpha virt. eigenvalues -- 6.31173 6.32018 6.36863 6.39086 6.43947 Alpha virt. eigenvalues -- 6.46722 6.48630 6.51060 6.52685 6.54738 Alpha virt. eigenvalues -- 6.56819 6.60000 6.60582 6.62235 6.65239 Alpha virt. eigenvalues -- 6.67746 6.68213 6.72581 6.73046 6.76262 Alpha virt. eigenvalues -- 6.79348 6.82120 6.83783 6.90595 6.91345 Alpha virt. eigenvalues -- 6.92829 6.95944 6.98515 7.00848 7.02263 Alpha virt. eigenvalues -- 7.03024 7.07402 7.11478 7.16158 7.17655 Alpha virt. eigenvalues -- 7.19940 7.25046 7.26201 7.29299 7.33965 Alpha virt. eigenvalues -- 7.40373 7.45525 7.49608 7.64138 7.73434 Alpha virt. eigenvalues -- 7.78071 7.81738 7.97121 8.24148 8.28930 Alpha virt. eigenvalues -- 8.38115 13.48693 14.90105 15.39564 15.56959 Alpha virt. eigenvalues -- 17.42826 17.61708 17.63921 18.20336 19.21103 Beta occ. eigenvalues -- -19.36386 -19.31492 -19.31179 -19.30524 -10.36192 Beta occ. eigenvalues -- -10.34873 -10.29293 -10.29064 -10.28799 -1.27945 Beta occ. eigenvalues -- -1.23910 -1.02452 -0.96602 -0.87989 -0.84965 Beta occ. eigenvalues -- -0.80371 -0.71409 -0.67937 -0.63072 -0.61642 Beta occ. eigenvalues -- -0.59808 -0.56873 -0.55726 -0.54154 -0.52395 Beta occ. eigenvalues -- -0.50685 -0.49151 -0.48651 -0.48116 -0.45860 Beta occ. eigenvalues -- -0.44474 -0.43947 -0.42720 -0.38724 -0.36074 Beta occ. eigenvalues -- -0.34801 Beta virt. eigenvalues -- -0.03204 0.02865 0.03314 0.03705 0.04283 Beta virt. eigenvalues -- 0.05163 0.05740 0.05835 0.06665 0.06835 Beta virt. eigenvalues -- 0.07888 0.08363 0.09903 0.10395 0.10746 Beta virt. eigenvalues -- 0.11195 0.11451 0.12188 0.12413 0.12707 Beta virt. eigenvalues -- 0.13119 0.13785 0.14318 0.14694 0.14801 Beta virt. eigenvalues -- 0.15386 0.15726 0.16325 0.16628 0.17282 Beta virt. eigenvalues -- 0.17549 0.18027 0.19257 0.19563 0.19990 Beta virt. eigenvalues -- 0.20538 0.21468 0.21867 0.22656 0.22758 Beta virt. eigenvalues -- 0.23374 0.23970 0.24800 0.25119 0.25237 Beta virt. eigenvalues -- 0.25836 0.26359 0.26551 0.26957 0.27657 Beta virt. eigenvalues -- 0.27921 0.28836 0.29102 0.29532 0.29832 Beta virt. eigenvalues -- 0.30370 0.30980 0.31567 0.31820 0.32103 Beta virt. eigenvalues -- 0.32765 0.33101 0.33731 0.34293 0.34864 Beta virt. eigenvalues -- 0.35842 0.36392 0.36607 0.37264 0.37717 Beta virt. eigenvalues -- 0.37931 0.38317 0.39284 0.40018 0.40243 Beta virt. eigenvalues -- 0.40558 0.40803 0.41364 0.42027 0.42194 Beta virt. eigenvalues -- 0.42360 0.42699 0.43239 0.44083 0.44563 Beta virt. eigenvalues -- 0.44789 0.45103 0.45444 0.45902 0.46481 Beta virt. eigenvalues -- 0.46639 0.47307 0.47819 0.48361 0.49616 Beta virt. eigenvalues -- 0.50007 0.50486 0.50595 0.51352 0.52243 Beta virt. eigenvalues -- 0.52464 0.53047 0.53629 0.54330 0.55317 Beta virt. eigenvalues -- 0.56102 0.56622 0.57229 0.57696 0.57992 Beta virt. eigenvalues -- 0.59065 0.59084 0.59864 0.60274 0.60590 Beta virt. eigenvalues -- 0.61291 0.62232 0.62964 0.63533 0.65166 Beta virt. eigenvalues -- 0.65670 0.66196 0.67047 0.67157 0.68840 Beta virt. eigenvalues -- 0.69527 0.70709 0.71183 0.71732 0.72400 Beta virt. eigenvalues -- 0.73013 0.74220 0.74907 0.75139 0.76386 Beta virt. eigenvalues -- 0.76890 0.77234 0.78249 0.78600 0.78936 Beta virt. eigenvalues -- 0.79869 0.80598 0.80919 0.81683 0.83104 Beta virt. eigenvalues -- 0.83698 0.84348 0.84863 0.85127 0.85796 Beta virt. eigenvalues -- 0.86666 0.87094 0.87636 0.88292 0.88729 Beta virt. eigenvalues -- 0.89047 0.89355 0.90300 0.90370 0.90751 Beta virt. eigenvalues -- 0.92105 0.92214 0.93133 0.93926 0.94298 Beta virt. eigenvalues -- 0.94992 0.95563 0.96634 0.97285 0.97694 Beta virt. eigenvalues -- 0.98225 0.98817 0.99286 0.99657 1.00479 Beta virt. eigenvalues -- 1.01288 1.02386 1.03250 1.03645 1.04109 Beta virt. eigenvalues -- 1.04646 1.04761 1.05377 1.06153 1.06577 Beta virt. eigenvalues -- 1.07087 1.08135 1.08746 1.09463 1.10683 Beta virt. eigenvalues -- 1.11472 1.11618 1.12074 1.13565 1.14521 Beta virt. eigenvalues -- 1.14887 1.15466 1.16199 1.17129 1.17840 Beta virt. eigenvalues -- 1.17909 1.18741 1.19700 1.20362 1.20765 Beta virt. eigenvalues -- 1.22179 1.22959 1.23609 1.24753 1.25481 Beta virt. eigenvalues -- 1.26196 1.27185 1.27764 1.28333 1.29747 Beta virt. eigenvalues -- 1.30659 1.31376 1.31878 1.32454 1.33416 Beta virt. eigenvalues -- 1.34348 1.35205 1.35799 1.36115 1.37009 Beta virt. eigenvalues -- 1.37635 1.38398 1.38998 1.40128 1.41645 Beta virt. eigenvalues -- 1.42278 1.42840 1.44312 1.44786 1.46001 Beta virt. eigenvalues -- 1.46383 1.47266 1.48313 1.49157 1.49752 Beta virt. eigenvalues -- 1.50617 1.50967 1.52696 1.53310 1.53560 Beta virt. eigenvalues -- 1.54468 1.56342 1.56633 1.57058 1.57975 Beta virt. eigenvalues -- 1.58521 1.58821 1.59352 1.59785 1.60784 Beta virt. eigenvalues -- 1.61349 1.62634 1.62968 1.63185 1.64568 Beta virt. eigenvalues -- 1.65205 1.66713 1.66994 1.67098 1.67736 Beta virt. eigenvalues -- 1.68431 1.69523 1.71020 1.71906 1.72183 Beta virt. eigenvalues -- 1.73170 1.73470 1.74613 1.75302 1.75878 Beta virt. eigenvalues -- 1.76719 1.77298 1.78994 1.79845 1.79968 Beta virt. eigenvalues -- 1.81216 1.81827 1.82421 1.82814 1.84655 Beta virt. eigenvalues -- 1.85304 1.86598 1.87612 1.87892 1.88457 Beta virt. eigenvalues -- 1.89571 1.90691 1.91778 1.92581 1.92829 Beta virt. eigenvalues -- 1.93517 1.96022 1.97067 1.97683 1.98332 Beta virt. eigenvalues -- 1.99231 2.00967 2.02548 2.04066 2.04906 Beta virt. eigenvalues -- 2.05309 2.06686 2.07698 2.09375 2.10567 Beta virt. eigenvalues -- 2.11289 2.12020 2.12167 2.13507 2.14623 Beta virt. eigenvalues -- 2.14981 2.16283 2.16808 2.17528 2.17917 Beta virt. eigenvalues -- 2.18844 2.20244 2.21125 2.22749 2.24055 Beta virt. eigenvalues -- 2.25760 2.26682 2.27263 2.28738 2.29640 Beta virt. eigenvalues -- 2.31372 2.32650 2.33636 2.34704 2.36004 Beta virt. eigenvalues -- 2.36341 2.37893 2.38952 2.39892 2.40256 Beta virt. eigenvalues -- 2.41963 2.42675 2.43498 2.46179 2.47432 Beta virt. eigenvalues -- 2.49197 2.50305 2.51765 2.54034 2.55391 Beta virt. eigenvalues -- 2.58090 2.58322 2.60765 2.61852 2.62545 Beta virt. eigenvalues -- 2.63091 2.66493 2.67969 2.69350 2.71307 Beta virt. eigenvalues -- 2.72294 2.74209 2.75727 2.77901 2.78190 Beta virt. eigenvalues -- 2.79826 2.80752 2.82250 2.85156 2.87581 Beta virt. eigenvalues -- 2.89740 2.93418 2.95405 2.95881 2.98491 Beta virt. eigenvalues -- 3.00431 3.01161 3.03171 3.06709 3.07617 Beta virt. eigenvalues -- 3.09815 3.10797 3.14828 3.17319 3.19874 Beta virt. eigenvalues -- 3.20319 3.21671 3.22765 3.24894 3.26722 Beta virt. eigenvalues -- 3.27643 3.29456 3.30230 3.32207 3.33904 Beta virt. eigenvalues -- 3.34076 3.36342 3.38046 3.40097 3.42122 Beta virt. eigenvalues -- 3.42755 3.44132 3.45796 3.46503 3.47642 Beta virt. eigenvalues -- 3.48625 3.49008 3.51331 3.52514 3.53528 Beta virt. eigenvalues -- 3.55083 3.56002 3.57526 3.59792 3.60644 Beta virt. eigenvalues -- 3.62268 3.63459 3.65301 3.65870 3.67268 Beta virt. eigenvalues -- 3.67994 3.68747 3.70312 3.71032 3.72971 Beta virt. eigenvalues -- 3.73741 3.74119 3.75686 3.77372 3.77787 Beta virt. eigenvalues -- 3.78328 3.80126 3.81689 3.84659 3.85653 Beta virt. eigenvalues -- 3.86173 3.88375 3.90550 3.91299 3.92926 Beta virt. eigenvalues -- 3.94153 3.94875 3.95143 3.97440 3.98448 Beta virt. eigenvalues -- 4.01144 4.01453 4.02977 4.04175 4.04984 Beta virt. eigenvalues -- 4.05834 4.07944 4.08095 4.09418 4.11688 Beta virt. eigenvalues -- 4.12667 4.13014 4.14758 4.15721 4.18693 Beta virt. eigenvalues -- 4.19638 4.19739 4.20599 4.23402 4.25408 Beta virt. eigenvalues -- 4.27018 4.29263 4.30218 4.32710 4.33368 Beta virt. eigenvalues -- 4.35892 4.38354 4.38451 4.39473 4.42325 Beta virt. eigenvalues -- 4.44563 4.44768 4.46190 4.48935 4.49751 Beta virt. eigenvalues -- 4.52414 4.52991 4.54245 4.54533 4.55428 Beta virt. eigenvalues -- 4.57497 4.58792 4.60327 4.60746 4.62687 Beta virt. eigenvalues -- 4.64524 4.65610 4.66293 4.68123 4.69009 Beta virt. eigenvalues -- 4.69993 4.74939 4.75396 4.75813 4.77645 Beta virt. eigenvalues -- 4.79427 4.81792 4.84207 4.85059 4.87261 Beta virt. eigenvalues -- 4.90668 4.91576 4.93458 4.94872 4.95870 Beta virt. eigenvalues -- 4.98198 4.99698 5.01189 5.01808 5.04217 Beta virt. eigenvalues -- 5.05632 5.05879 5.07715 5.10294 5.11537 Beta virt. eigenvalues -- 5.13744 5.14994 5.16752 5.17063 5.18355 Beta virt. eigenvalues -- 5.19864 5.20138 5.21838 5.24619 5.26645 Beta virt. eigenvalues -- 5.27699 5.28636 5.29975 5.32073 5.33680 Beta virt. eigenvalues -- 5.36416 5.37080 5.38942 5.42791 5.43722 Beta virt. eigenvalues -- 5.48404 5.51242 5.53515 5.55223 5.57260 Beta virt. eigenvalues -- 5.60229 5.61013 5.63752 5.66479 5.67700 Beta virt. eigenvalues -- 5.69452 5.77313 5.81715 5.83909 5.86189 Beta virt. eigenvalues -- 5.88474 5.89547 5.91602 5.93633 5.96790 Beta virt. eigenvalues -- 6.00375 6.02586 6.03149 6.06746 6.07829 Beta virt. eigenvalues -- 6.08639 6.15657 6.21319 6.27051 6.29273 Beta virt. eigenvalues -- 6.31573 6.32063 6.33544 6.38428 6.40038 Beta virt. eigenvalues -- 6.44489 6.46826 6.49744 6.51370 6.53482 Beta virt. eigenvalues -- 6.54990 6.58523 6.60769 6.61182 6.63169 Beta virt. eigenvalues -- 6.66116 6.68371 6.69990 6.73530 6.74461 Beta virt. eigenvalues -- 6.76488 6.79639 6.87631 6.88563 6.90747 Beta virt. eigenvalues -- 6.92126 6.93514 6.96267 7.00096 7.02275 Beta virt. eigenvalues -- 7.03441 7.04667 7.07665 7.11769 7.18768 Beta virt. eigenvalues -- 7.20175 7.20892 7.25760 7.26669 7.31952 Beta virt. eigenvalues -- 7.34201 7.41735 7.46264 7.52002 7.64144 Beta virt. eigenvalues -- 7.73468 7.79056 7.81806 7.98482 8.24157 Beta virt. eigenvalues -- 8.29964 8.38128 13.51499 14.90118 15.40143 Beta virt. eigenvalues -- 15.57730 17.42826 17.61715 17.63924 18.20359 Beta virt. eigenvalues -- 19.21145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.401708 0.339924 -0.040934 -0.027300 0.025341 -0.001041 2 C 0.339924 6.062997 0.380437 0.470463 -0.207765 -0.079751 3 H -0.040934 0.380437 0.417740 0.015469 -0.021206 0.003416 4 H -0.027300 0.470463 0.015469 0.435558 -0.069467 -0.041775 5 C 0.025341 -0.207765 -0.021206 -0.069467 5.976305 0.363518 6 H -0.001041 -0.079751 0.003416 -0.041775 0.363518 0.572674 7 C 0.002543 0.106192 0.014097 0.021507 -0.189403 -0.072305 8 H 0.008683 0.041079 0.001378 0.003154 -0.193408 -0.026428 9 H 0.028920 -0.051440 -0.052670 -0.014293 -0.072604 -0.002330 10 C -0.008821 -0.021519 0.001502 0.002376 -0.007800 -0.010884 11 H -0.034492 -0.026894 -0.001470 0.003443 0.043083 -0.008994 12 C -0.008816 -0.013624 0.007752 -0.001217 0.031710 0.010525 13 H -0.001781 -0.005165 -0.000288 -0.000144 0.018233 0.002546 14 H -0.000126 0.001174 0.000919 -0.000048 -0.004764 -0.000249 15 H -0.000301 0.000081 0.000514 0.000063 0.002684 0.000121 16 O -0.011801 0.015794 0.008550 0.032672 -0.177518 -0.076575 17 O -0.001122 -0.007848 -0.002465 -0.000853 -0.119717 0.024471 18 H -0.000073 -0.004230 -0.000671 -0.000338 0.004440 0.017553 19 O 0.011365 0.021784 0.000037 0.000447 -0.017300 -0.000615 20 O 0.001891 0.000955 -0.000416 -0.000284 0.022299 0.003600 7 8 9 10 11 12 1 H 0.002543 0.008683 0.028920 -0.008821 -0.034492 -0.008816 2 C 0.106192 0.041079 -0.051440 -0.021519 -0.026894 -0.013624 3 H 0.014097 0.001378 -0.052670 0.001502 -0.001470 0.007752 4 H 0.021507 0.003154 -0.014293 0.002376 0.003443 -0.001217 5 C -0.189403 -0.193408 -0.072604 -0.007800 0.043083 0.031710 6 H -0.072305 -0.026428 -0.002330 -0.010884 -0.008994 0.010525 7 C 6.217398 0.468505 0.011811 -0.185656 -0.126514 0.155416 8 H 0.468505 0.708221 -0.084869 0.012791 -0.014754 -0.062830 9 H 0.011811 -0.084869 1.027946 -0.105047 -0.000687 -0.083310 10 C -0.185656 0.012791 -0.105047 6.230466 0.302847 -0.459200 11 H -0.126514 -0.014754 -0.000687 0.302847 0.564536 -0.074538 12 C 0.155416 -0.062830 -0.083310 -0.459200 -0.074538 6.401508 13 H -0.029673 -0.037761 0.000206 -0.048311 0.008922 0.412729 14 H 0.008917 -0.000113 -0.030996 -0.020885 0.001514 0.421781 15 H 0.005526 -0.001845 0.001854 -0.015896 -0.015030 0.425176 16 O 0.052275 0.018985 0.050729 -0.010422 -0.000442 -0.005528 17 O 0.076636 -0.049201 -0.030042 -0.006681 -0.000315 0.005690 18 H -0.000184 0.006143 0.000417 0.002343 0.000269 -0.000118 19 O 0.013996 0.001454 0.004013 -0.251041 0.048078 0.037448 20 O -0.076231 -0.006142 0.025520 -0.062473 -0.013746 0.018456 13 14 15 16 17 18 1 H -0.001781 -0.000126 -0.000301 -0.011801 -0.001122 -0.000073 2 C -0.005165 0.001174 0.000081 0.015794 -0.007848 -0.004230 3 H -0.000288 0.000919 0.000514 0.008550 -0.002465 -0.000671 4 H -0.000144 -0.000048 0.000063 0.032672 -0.000853 -0.000338 5 C 0.018233 -0.004764 0.002684 -0.177518 -0.119717 0.004440 6 H 0.002546 -0.000249 0.000121 -0.076575 0.024471 0.017553 7 C -0.029673 0.008917 0.005526 0.052275 0.076636 -0.000184 8 H -0.037761 -0.000113 -0.001845 0.018985 -0.049201 0.006143 9 H 0.000206 -0.030996 0.001854 0.050729 -0.030042 0.000417 10 C -0.048311 -0.020885 -0.015896 -0.010422 -0.006681 0.002343 11 H 0.008922 0.001514 -0.015030 -0.000442 -0.000315 0.000269 12 C 0.412729 0.421781 0.425176 -0.005528 0.005690 -0.000118 13 H 0.393190 -0.002349 -0.009597 -0.001054 0.000443 -0.000117 14 H -0.002349 0.369862 -0.008158 -0.000259 0.000914 -0.000028 15 H -0.009597 -0.008158 0.395851 -0.000291 0.000296 0.000019 16 O -0.001054 -0.000259 -0.000291 8.760638 -0.158462 0.005016 17 O 0.000443 0.000914 0.000296 -0.158462 8.379335 0.190772 18 H -0.000117 -0.000028 0.000019 0.005016 0.190772 0.627548 19 O 0.013531 -0.005026 -0.020260 0.003532 -0.000893 -0.000139 20 O 0.014641 -0.002440 0.003839 0.001196 -0.002018 -0.000073 19 20 1 H 0.011365 0.001891 2 C 0.021784 0.000955 3 H 0.000037 -0.000416 4 H 0.000447 -0.000284 5 C -0.017300 0.022299 6 H -0.000615 0.003600 7 C 0.013996 -0.076231 8 H 0.001454 -0.006142 9 H 0.004013 0.025520 10 C -0.251041 -0.062473 11 H 0.048078 -0.013746 12 C 0.037448 0.018456 13 H 0.013531 0.014641 14 H -0.005026 -0.002440 15 H -0.020260 0.003839 16 O 0.003532 0.001196 17 O -0.000893 -0.002018 18 H -0.000139 -0.000073 19 O 8.707201 -0.290286 20 O -0.290286 8.753179 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000112 -0.000400 0.001263 -0.000060 0.000175 -0.000131 2 C -0.000400 0.004181 0.001977 0.000937 0.006955 -0.003611 3 H 0.001263 0.001977 0.000439 -0.000476 -0.001651 -0.000439 4 H -0.000060 0.000937 -0.000476 0.001847 -0.000152 -0.001560 5 C 0.000175 0.006955 -0.001651 -0.000152 0.014118 -0.007598 6 H -0.000131 -0.003611 -0.000439 -0.001560 -0.007598 0.002474 7 C 0.000230 -0.003340 0.001958 -0.000912 0.004077 0.001947 8 H 0.000242 0.002417 0.001004 0.000041 0.014511 -0.004728 9 H -0.002456 -0.016482 -0.004305 -0.000898 -0.018379 0.010769 10 C -0.000146 -0.000997 -0.000571 0.000424 -0.001157 0.001485 11 H -0.000076 0.003714 -0.000357 0.000603 -0.003699 -0.000960 12 C 0.001726 0.005489 0.000496 0.000104 -0.006167 -0.000921 13 H 0.000097 0.000256 -0.000058 0.000004 -0.000076 0.000154 14 H -0.000021 0.000347 0.000220 0.000001 -0.001514 -0.000257 15 H 0.000093 -0.000090 -0.000063 0.000003 0.001288 0.000089 16 O 0.000043 -0.000066 0.000147 0.000111 -0.000625 0.000946 17 O 0.000118 0.000904 0.000080 0.000152 0.000237 -0.001495 18 H 0.000010 0.000138 0.000001 0.000014 0.000128 -0.000209 19 O 0.000854 0.003885 0.000681 0.000183 -0.000982 -0.005958 20 O -0.000759 -0.003696 -0.000247 -0.000191 0.005140 0.005411 7 8 9 10 11 12 1 H 0.000230 0.000242 -0.002456 -0.000146 -0.000076 0.001726 2 C -0.003340 0.002417 -0.016482 -0.000997 0.003714 0.005489 3 H 0.001958 0.001004 -0.004305 -0.000571 -0.000357 0.000496 4 H -0.000912 0.000041 -0.000898 0.000424 0.000603 0.000104 5 C 0.004077 0.014511 -0.018379 -0.001157 -0.003699 -0.006167 6 H 0.001947 -0.004728 0.010769 0.001485 -0.000960 -0.000921 7 C 0.037852 0.010127 -0.053967 0.001482 0.001947 0.015093 8 H 0.010127 0.022912 -0.053351 -0.014495 0.003171 0.015093 9 H -0.053967 -0.053351 0.155886 0.012750 -0.008242 -0.012686 10 C 0.001482 -0.014495 0.012750 -0.053209 -0.000912 0.020155 11 H 0.001947 0.003171 -0.008242 -0.000912 0.006880 -0.007333 12 C 0.015093 0.015093 -0.012686 0.020155 -0.007333 -0.001131 13 H 0.000015 -0.002688 0.005814 0.011531 -0.001340 -0.012961 14 H 0.001153 0.005488 -0.013150 -0.001303 0.003484 0.007230 15 H 0.000666 -0.002158 0.004007 -0.007915 -0.003616 0.000274 16 O 0.000502 -0.000016 -0.002203 -0.000052 0.000254 0.000418 17 O 0.000434 0.001289 -0.001925 -0.000521 -0.000029 0.000105 18 H -0.000029 0.000028 0.000013 -0.000030 -0.000025 -0.000005 19 O 0.002126 0.007759 -0.011735 0.004248 0.006596 -0.018985 20 O -0.012903 -0.011072 0.007573 0.026576 0.002678 -0.004879 13 14 15 16 17 18 1 H 0.000097 -0.000021 0.000093 0.000043 0.000118 0.000010 2 C 0.000256 0.000347 -0.000090 -0.000066 0.000904 0.000138 3 H -0.000058 0.000220 -0.000063 0.000147 0.000080 0.000001 4 H 0.000004 0.000001 0.000003 0.000111 0.000152 0.000014 5 C -0.000076 -0.001514 0.001288 -0.000625 0.000237 0.000128 6 H 0.000154 -0.000257 0.000089 0.000946 -0.001495 -0.000209 7 C 0.000015 0.001153 0.000666 0.000502 0.000434 -0.000029 8 H -0.002688 0.005488 -0.002158 -0.000016 0.001289 0.000028 9 H 0.005814 -0.013150 0.004007 -0.002203 -0.001925 0.000013 10 C 0.011531 -0.001303 -0.007915 -0.000052 -0.000521 -0.000030 11 H -0.001340 0.003484 -0.003616 0.000254 -0.000029 -0.000025 12 C -0.012961 0.007230 0.000274 0.000418 0.000105 -0.000005 13 H 0.001299 -0.004852 0.004638 -0.000001 -0.000044 0.000010 14 H -0.004852 0.012889 -0.010756 0.000113 0.000035 -0.000012 15 H 0.004638 -0.010756 0.012772 -0.000027 -0.000005 0.000007 16 O -0.000001 0.000113 -0.000027 0.000905 0.000023 -0.000014 17 O -0.000044 0.000035 -0.000005 0.000023 0.000814 -0.000073 18 H 0.000010 -0.000012 0.000007 -0.000014 -0.000073 0.000044 19 O 0.000629 -0.003496 0.007981 0.000483 0.000635 0.000009 20 O -0.005504 0.003519 -0.006582 -0.000452 -0.000760 -0.000001 19 20 1 H 0.000854 -0.000759 2 C 0.003885 -0.003696 3 H 0.000681 -0.000247 4 H 0.000183 -0.000191 5 C -0.000982 0.005140 6 H -0.005958 0.005411 7 C 0.002126 -0.012903 8 H 0.007759 -0.011072 9 H -0.011735 0.007573 10 C 0.004248 0.026576 11 H 0.006596 0.002678 12 C -0.018985 -0.004879 13 H 0.000629 -0.005504 14 H -0.003496 0.003519 15 H 0.007981 -0.006582 16 O 0.000483 -0.000452 17 O 0.000635 -0.000760 18 H 0.000009 -0.000001 19 O 0.466300 -0.169102 20 O -0.169102 0.870247 Mulliken charges and spin densities: 1 2 1 H 0.316235 0.000690 2 C -1.022643 0.002518 3 H 0.268308 0.000100 4 H 0.170567 0.000172 5 C 0.593341 0.004631 6 H 0.322525 -0.004590 7 C -0.474852 0.008458 8 H 0.206961 -0.004428 9 H 0.376872 -0.002968 10 C 0.662313 -0.002655 11 H 0.345183 0.002737 12 C -1.219010 0.001112 13 H 0.271798 -0.003076 14 H 0.270361 -0.000884 15 H 0.235356 0.000606 16 O -0.507034 0.000489 17 O -0.298939 -0.000025 18 H 0.151453 0.000004 19 O -0.277326 0.292113 20 O -0.391467 0.704996 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.267534 0.003480 5 C 0.915865 0.000041 7 C 0.108981 0.001062 10 C 1.007495 0.000082 12 C -0.441495 -0.002242 16 O -0.507034 0.000489 17 O -0.147486 -0.000021 19 O -0.277326 0.292113 20 O -0.391467 0.704996 APT charges: 1 1 H 0.006867 2 C -0.002771 3 H 0.001421 4 H 0.004066 5 C 0.476602 6 H -0.051114 7 C -0.059114 8 H 0.023571 9 H 0.000395 10 C 0.429353 11 H -0.028300 12 C -0.016995 13 H 0.019715 14 H 0.015654 15 H -0.006015 16 O -0.332254 17 O -0.304113 18 H 0.240242 19 O -0.305758 20 O -0.111451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.009583 5 C 0.425488 7 C -0.035149 10 C 0.401053 12 C 0.012359 16 O -0.332254 17 O -0.063871 19 O -0.305758 20 O -0.111451 Electronic spatial extent (au): = 1451.2682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0395 Y= 1.8706 Z= 0.3896 Tot= 1.9112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3665 YY= -53.2550 ZZ= -55.8521 XY= 4.4813 XZ= 9.1406 YZ= 0.8541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5419 YY= 1.5695 ZZ= -1.0276 XY= 4.4813 XZ= 9.1406 YZ= 0.8541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0260 YYY= -9.9878 ZZZ= -1.1586 XYY= -10.5512 XXY= -8.0482 XXZ= -8.6627 XZZ= -5.6107 YZZ= -0.2030 YYZ= -3.6446 XYZ= -8.7599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.5958 YYYY= -389.7986 ZZZZ= -281.0030 XXXY= 54.2339 XXXZ= 33.6062 YYYX= 26.0953 YYYZ= 6.9370 ZZZX= -5.4872 ZZZY= 4.8748 XXYY= -229.2707 XXZZ= -240.4981 YYZZ= -114.1525 XXYZ= 13.0211 YYXZ= 10.4966 ZZXY= 5.7097 N-N= 4.991389333986D+02 E-N=-2.165303375026D+03 KE= 4.950172591584D+02 Exact polarizability: 85.879 0.632 86.449 2.171 1.850 75.001 Approx polarizability: 81.449 0.941 97.800 -0.551 2.284 82.712 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.06766 0.02414 0.02257 2 C(13) 0.00001 0.01552 0.00554 0.00518 3 H(1) 0.00001 0.03405 0.01215 0.01136 4 H(1) -0.00001 -0.05763 -0.02056 -0.01922 5 C(13) -0.00085 -0.95831 -0.34195 -0.31966 6 H(1) 0.00002 0.07566 0.02700 0.02524 7 C(13) 0.00341 3.83701 1.36914 1.27989 8 H(1) -0.00005 -0.24292 -0.08668 -0.08103 9 H(1) -0.00038 -1.70942 -0.60996 -0.57020 10 C(13) -0.01011 -11.37114 -4.05751 -3.79300 11 H(1) -0.00035 -1.57434 -0.56176 -0.52514 12 C(13) 0.00413 4.64502 1.65746 1.54941 13 H(1) -0.00007 -0.31774 -0.11338 -0.10599 14 H(1) -0.00040 -1.80626 -0.64452 -0.60250 15 H(1) -0.00025 -1.12914 -0.40291 -0.37664 16 O(17) 0.00020 -0.12293 -0.04386 -0.04100 17 O(17) -0.00001 0.00605 0.00216 0.00202 18 H(1) 0.00000 -0.01776 -0.00634 -0.00593 19 O(17) 0.04038 -24.47959 -8.73493 -8.16551 20 O(17) 0.03998 -24.23398 -8.64729 -8.08359 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000355 0.002679 -0.003034 2 Atom 0.001761 0.000294 -0.002055 3 Atom 0.000510 0.000462 -0.000972 4 Atom 0.001373 -0.000042 -0.001331 5 Atom 0.006127 -0.002439 -0.003688 6 Atom 0.011691 -0.004525 -0.007166 7 Atom 0.007785 -0.006540 -0.001245 8 Atom 0.000166 -0.005188 0.005022 9 Atom -0.001001 -0.001745 0.002747 10 Atom -0.007420 -0.001778 0.009198 11 Atom -0.006684 0.008039 -0.001355 12 Atom -0.006312 -0.006667 0.012979 13 Atom -0.006610 -0.005202 0.011813 14 Atom -0.003258 -0.001727 0.004985 15 Atom 0.001206 -0.003192 0.001986 16 Atom 0.003567 -0.002086 -0.001481 17 Atom 0.002913 -0.001829 -0.001084 18 Atom 0.002533 -0.001221 -0.001312 19 Atom 1.512395 -0.849774 -0.662621 20 Atom 2.795400 -1.527344 -1.268056 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004256 -0.000119 0.000064 2 Atom -0.003113 -0.000920 0.000506 3 Atom -0.001861 -0.000917 0.000891 4 Atom -0.001822 0.000054 -0.000035 5 Atom -0.003532 -0.003262 0.000719 6 Atom -0.003919 0.000790 -0.000213 7 Atom 0.007344 -0.016921 -0.001398 8 Atom -0.000366 -0.010134 -0.000171 9 Atom -0.001274 -0.003828 0.002949 10 Atom -0.002534 -0.004084 0.010665 11 Atom -0.002924 -0.001560 0.011552 12 Atom -0.006023 0.014947 -0.004099 13 Atom 0.000252 0.005733 0.000635 14 Atom -0.000113 0.001020 0.003307 15 Atom 0.003776 0.006478 0.004021 16 Atom -0.000742 -0.000017 0.000305 17 Atom 0.000752 -0.001852 -0.000206 18 Atom 0.000719 -0.000656 -0.000096 19 Atom 0.032679 0.518080 0.034401 20 Atom 0.060965 0.966090 0.009445 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -1.630 -0.582 -0.544 0.2692 0.1893 0.9443 1 H(1) Bbb -0.0029 -1.534 -0.547 -0.512 0.7478 0.5768 -0.3289 Bcc 0.0059 3.164 1.129 1.055 -0.6069 0.7947 0.0137 Baa -0.0024 -0.318 -0.113 -0.106 0.4979 0.4398 0.7474 2 C(13) Bbb -0.0020 -0.271 -0.097 -0.091 0.3858 0.6595 -0.6451 Bcc 0.0044 0.589 0.210 0.197 0.7767 -0.6096 -0.1587 Baa -0.0014 -0.753 -0.269 -0.251 0.4074 -0.0295 0.9128 3 H(1) Bbb -0.0014 -0.732 -0.261 -0.244 0.6160 0.7467 -0.2508 Bcc 0.0028 1.485 0.530 0.495 0.6742 -0.6645 -0.3224 Baa -0.0013 -0.711 -0.254 -0.237 -0.0336 -0.0201 0.9992 4 H(1) Bbb -0.0013 -0.688 -0.245 -0.229 0.5639 0.8251 0.0356 Bcc 0.0026 1.398 0.499 0.466 0.8252 -0.5647 0.0163 Baa -0.0048 -0.639 -0.228 -0.213 0.3534 0.2591 0.8989 5 C(13) Bbb -0.0035 -0.476 -0.170 -0.159 0.2158 0.9124 -0.3478 Bcc 0.0083 1.115 0.398 0.372 0.9103 -0.3169 -0.2665 Baa -0.0072 -3.842 -1.371 -1.282 -0.0363 0.0263 0.9990 6 H(1) Bbb -0.0054 -2.893 -1.032 -0.965 0.2240 0.9744 -0.0175 Bcc 0.0126 6.735 2.403 2.247 0.9739 -0.2231 0.0413 Baa -0.0157 -2.103 -0.751 -0.702 0.6158 -0.3904 0.6844 7 C(13) Bbb -0.0067 -0.895 -0.319 -0.298 0.0694 0.8921 0.4464 Bcc 0.0223 2.998 1.070 1.000 0.7848 0.2274 -0.5765 Baa -0.0079 -4.206 -1.501 -1.403 0.7773 0.1443 0.6123 8 H(1) Bbb -0.0051 -2.738 -0.977 -0.913 -0.1102 0.9895 -0.0933 Bcc 0.0130 6.944 2.478 2.316 -0.6193 0.0051 0.7851 Baa -0.0037 -1.964 -0.701 -0.655 0.6155 -0.5102 0.6007 9 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.6270 0.7788 0.0190 Bcc 0.0064 3.404 1.215 1.135 -0.4774 0.3650 0.7993 Baa -0.0084 -1.126 -0.402 -0.376 0.9296 0.3686 -0.0077 10 C(13) Bbb -0.0083 -1.110 -0.396 -0.370 -0.3124 0.7766 -0.5471 Bcc 0.0167 2.236 0.798 0.746 -0.1957 0.5110 0.8370 Baa -0.0092 -4.900 -1.748 -1.634 -0.1615 -0.5685 0.8067 11 H(1) Bbb -0.0071 -3.789 -1.352 -1.264 0.9766 0.0256 0.2136 Bcc 0.0163 8.689 3.100 2.898 -0.1421 0.8223 0.5511 Baa -0.0158 -2.125 -0.758 -0.709 0.8415 0.3819 -0.3822 12 C(13) Bbb -0.0067 -0.904 -0.323 -0.302 -0.2401 0.8980 0.3687 Bcc 0.0226 3.029 1.081 1.010 0.4840 -0.2185 0.8473 Baa -0.0083 -4.402 -1.571 -1.468 0.9615 -0.0226 -0.2740 13 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 0.0117 0.9991 -0.0412 Bcc 0.0135 7.190 2.566 2.398 0.2747 0.0364 0.9608 Baa -0.0037 -1.984 -0.708 -0.662 0.7891 0.5378 -0.2968 14 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.6072 0.7560 -0.2445 Bcc 0.0064 3.428 1.223 1.143 0.0929 0.3731 0.9231 Baa -0.0054 -2.903 -1.036 -0.968 -0.2503 0.9259 -0.2829 15 H(1) Bbb -0.0049 -2.611 -0.932 -0.871 0.7311 -0.0108 -0.6821 Bcc 0.0103 5.514 1.968 1.839 0.6347 0.3776 0.6743 Baa -0.0023 0.166 0.059 0.055 0.1169 0.9306 -0.3468 16 O(17) Bbb -0.0014 0.099 0.035 0.033 0.0547 0.3426 0.9379 Bcc 0.0037 -0.265 -0.095 -0.088 0.9916 -0.1286 -0.0109 Baa -0.0020 0.143 0.051 0.048 -0.2749 0.8896 -0.3647 17 O(17) Bbb -0.0018 0.128 0.046 0.043 0.2697 0.4354 0.8589 Bcc 0.0037 -0.271 -0.097 -0.090 0.9229 0.1377 -0.3596 Baa -0.0014 -0.762 -0.272 -0.254 0.2060 -0.2782 0.9382 18 H(1) Bbb -0.0013 -0.718 -0.256 -0.240 -0.1231 0.9438 0.3069 Bcc 0.0028 1.480 0.528 0.494 0.9708 0.1787 -0.1601 Baa -0.8591 62.167 22.183 20.737 0.0547 0.9490 -0.3104 19 O(17) Bbb -0.7710 55.788 19.906 18.609 -0.2143 0.3148 0.9246 Bcc 1.6301 -117.955 -42.089 -39.345 0.9752 0.0159 0.2206 Baa -1.5286 110.608 39.468 36.895 -0.0348 0.9951 0.0930 20 O(17) Bbb -1.4856 107.499 38.358 35.858 -0.2177 -0.0984 0.9710 Bcc 3.0142 -218.107 -77.826 -72.753 0.9754 0.0136 0.2201 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7330 -2.8539 -0.0008 0.0004 0.0005 4.3157 Low frequencies --- 29.8505 70.5533 125.3745 Diagonal vibrational polarizability: 68.4496888 91.7309752 26.5101416 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 -- 29.8288 70.5520 125.3743 Red. masses -- 4.4925 5.5309 3.9566 Frc consts -- 0.0024 0.0162 0.0366 IR Inten -- 3.1869 3.7282 1.7087 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.27 0.32 0.05 0.04 0.05 0.09 -0.21 -0.19 2 6 -0.12 0.13 0.21 -0.02 -0.02 -0.10 0.13 -0.09 -0.03 3 1 -0.22 0.00 0.28 -0.25 0.01 -0.15 0.31 0.01 -0.06 4 1 -0.10 0.14 0.18 0.08 -0.12 -0.28 0.06 -0.08 0.09 5 6 -0.02 0.11 0.04 0.08 0.02 0.00 0.04 -0.09 0.07 6 1 0.01 0.23 -0.02 0.19 -0.02 0.04 -0.02 -0.15 0.10 7 6 0.01 0.08 -0.01 0.03 0.16 0.10 0.06 -0.08 0.06 8 1 -0.02 0.08 0.00 -0.02 0.19 0.27 0.11 -0.08 0.04 9 1 0.08 0.10 0.00 0.01 0.32 0.01 0.05 -0.10 0.06 10 6 0.01 0.01 -0.09 0.05 0.04 0.07 0.01 0.03 0.01 11 1 0.03 -0.01 -0.23 0.15 0.04 0.08 -0.10 0.03 -0.02 12 6 0.02 0.12 -0.06 0.05 -0.09 0.03 0.10 0.20 -0.03 13 1 -0.01 0.14 0.11 -0.02 -0.10 -0.06 0.25 0.21 0.02 14 1 0.06 0.28 -0.12 0.08 -0.16 0.07 0.10 0.22 -0.03 15 1 0.02 0.04 -0.14 0.06 -0.12 0.04 0.04 0.31 -0.09 16 8 0.02 -0.03 0.00 0.07 -0.07 -0.08 0.03 0.01 0.12 17 8 0.10 -0.05 -0.20 0.19 -0.06 -0.03 -0.19 -0.03 -0.21 18 1 0.12 0.03 -0.24 0.34 -0.14 -0.11 -0.35 0.24 -0.19 19 8 -0.03 -0.17 -0.03 -0.01 0.03 0.06 0.02 0.01 0.02 20 8 0.00 -0.18 0.15 -0.43 0.02 -0.02 -0.15 0.01 0.02 4 5 6 A A A Frequencies -- 139.3655 173.2670 206.0403 Red. masses -- 3.7029 3.6091 1.3699 Frc consts -- 0.0424 0.0638 0.0343 IR Inten -- 0.5337 11.4355 3.6705 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.04 0.02 0.12 -0.08 -0.08 -0.19 -0.16 -0.53 2 6 -0.03 -0.04 -0.12 0.17 0.01 0.08 0.02 0.02 -0.04 3 1 -0.26 0.06 -0.21 0.41 0.00 0.11 0.57 0.16 -0.04 4 1 0.09 -0.16 -0.33 0.08 0.12 0.24 -0.27 0.06 0.39 5 6 0.01 0.00 0.08 0.06 -0.02 0.00 -0.02 0.02 0.00 6 1 0.06 -0.10 0.15 0.17 0.04 -0.01 -0.06 0.00 0.01 7 6 0.00 0.14 0.14 -0.03 -0.08 0.10 -0.02 0.02 -0.01 8 1 -0.05 0.16 0.31 0.00 -0.09 0.05 -0.02 0.02 -0.02 9 1 0.02 0.30 0.07 -0.07 -0.11 0.10 -0.02 0.02 -0.02 10 6 0.01 0.01 0.04 -0.08 -0.01 0.05 -0.02 0.01 0.00 11 1 0.09 0.01 0.07 -0.15 -0.01 0.05 0.00 0.01 0.00 12 6 0.08 -0.14 -0.10 0.06 0.07 -0.09 -0.06 -0.04 0.02 13 1 -0.02 -0.15 -0.14 0.16 0.07 -0.08 -0.13 -0.04 0.03 14 1 0.23 -0.15 -0.06 0.16 0.08 -0.08 -0.05 -0.02 0.01 15 1 0.07 -0.23 -0.20 -0.01 0.13 -0.23 -0.03 -0.11 0.04 16 8 0.01 0.00 0.08 -0.04 -0.01 -0.23 0.02 -0.01 0.06 17 8 -0.04 -0.02 -0.13 0.03 0.02 0.07 0.09 -0.02 -0.05 18 1 -0.11 0.12 -0.13 0.47 -0.20 -0.16 -0.05 0.02 0.04 19 8 -0.21 0.02 -0.02 -0.22 0.01 0.00 -0.03 0.00 0.00 20 8 0.18 0.03 0.06 0.01 0.01 0.05 0.00 0.00 0.02 7 8 9 A A A Frequencies -- 222.9494 241.3109 275.2381 Red. masses -- 1.0440 1.2857 2.3064 Frc consts -- 0.0306 0.0441 0.1029 IR Inten -- 0.3422 87.1483 5.8877 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 0.03 -0.13 -0.03 -0.16 0.29 -0.04 0.20 2 6 0.01 -0.01 0.00 -0.05 -0.01 -0.01 0.11 0.01 -0.05 3 1 -0.01 -0.01 0.00 0.09 0.04 -0.02 -0.14 0.04 -0.10 4 1 0.03 0.00 -0.02 -0.15 -0.05 0.12 0.32 0.04 -0.33 5 6 0.00 -0.01 0.00 -0.01 0.00 0.03 -0.01 0.01 0.04 6 1 0.01 -0.01 0.00 0.00 0.00 0.02 -0.08 -0.02 0.05 7 6 0.00 -0.01 0.00 0.02 0.03 0.01 -0.03 -0.05 0.00 8 1 0.01 -0.01 -0.02 0.00 0.04 0.05 -0.03 -0.06 -0.06 9 1 0.00 -0.03 0.01 0.04 0.07 -0.01 -0.01 -0.10 0.02 10 6 0.00 -0.01 0.01 0.03 0.00 -0.01 -0.06 -0.03 -0.02 11 1 0.01 -0.01 0.01 0.04 0.00 -0.02 -0.09 -0.04 -0.04 12 6 -0.01 0.00 0.02 0.02 -0.02 0.00 -0.12 0.06 0.07 13 1 -0.34 0.05 0.49 0.00 -0.02 -0.01 -0.05 0.07 0.12 14 1 0.28 0.49 -0.15 0.01 -0.03 0.01 -0.28 0.08 0.04 15 1 0.06 -0.47 -0.25 0.02 -0.02 0.02 -0.11 0.13 0.19 16 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.03 0.02 0.13 17 8 -0.01 0.00 0.00 -0.09 0.01 0.02 0.10 0.01 -0.03 18 1 0.02 -0.01 -0.01 0.75 -0.04 -0.56 0.47 0.04 -0.30 19 8 0.00 0.02 0.00 0.06 0.00 0.00 -0.09 -0.03 -0.03 20 8 -0.01 0.02 -0.03 0.01 0.00 -0.02 0.02 -0.02 -0.09 10 11 12 A A A Frequencies -- 311.9447 335.7423 377.3919 Red. masses -- 3.0324 2.9482 3.4875 Frc consts -- 0.1739 0.1958 0.2926 IR Inten -- 11.6505 1.9663 1.5292 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.04 -0.10 0.24 -0.07 0.23 -0.34 0.22 -0.10 2 6 0.00 0.00 0.04 0.16 -0.04 0.11 -0.14 -0.05 0.01 3 1 0.13 0.04 0.03 0.18 -0.16 0.18 -0.16 -0.16 0.07 4 1 -0.08 -0.03 0.15 0.22 0.17 0.08 -0.30 -0.28 0.18 5 6 0.03 0.00 0.07 0.04 -0.07 -0.02 0.17 -0.03 -0.07 6 1 0.15 -0.01 0.10 0.05 -0.06 -0.02 0.16 0.01 -0.09 7 6 -0.02 0.13 0.16 0.05 0.13 -0.03 0.11 -0.05 -0.05 8 1 -0.11 0.17 0.46 0.13 0.17 0.18 0.16 -0.07 -0.18 9 1 0.07 0.43 0.03 0.06 0.31 -0.12 0.02 -0.18 0.00 10 6 0.02 -0.06 0.00 0.02 0.12 -0.12 0.07 0.00 0.01 11 1 0.04 -0.08 -0.10 0.11 0.11 -0.13 0.07 0.01 0.01 12 6 -0.02 0.08 0.10 -0.16 -0.04 0.00 -0.02 0.01 0.14 13 1 0.09 0.09 0.18 -0.36 -0.06 -0.05 -0.04 0.02 0.20 14 1 -0.18 0.11 0.06 -0.30 -0.08 -0.01 -0.23 0.05 0.08 15 1 -0.02 0.18 0.20 -0.04 -0.17 0.22 0.04 0.02 0.33 16 8 -0.03 -0.02 -0.09 0.03 -0.06 -0.01 0.19 0.04 -0.02 17 8 -0.03 -0.01 0.00 -0.10 -0.07 0.03 -0.07 0.06 0.01 18 1 -0.28 -0.04 0.19 -0.06 -0.04 -0.01 -0.02 0.13 -0.04 19 8 0.01 -0.07 -0.02 -0.01 0.03 -0.09 -0.21 -0.01 -0.05 20 8 0.06 -0.06 -0.25 -0.01 0.03 0.09 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 464.7110 490.0473 540.2326 Red. masses -- 3.6438 2.3977 4.4213 Frc consts -- 0.4636 0.3393 0.7603 IR Inten -- 6.1918 5.7663 4.9550 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.00 0.08 0.05 -0.11 -0.13 -0.02 0.21 -0.15 2 6 0.05 0.13 -0.03 0.00 0.08 -0.06 0.02 0.21 -0.07 3 1 0.17 0.03 0.05 -0.03 0.34 -0.22 -0.05 0.36 -0.17 4 1 0.12 0.44 -0.05 0.06 -0.04 -0.18 0.02 0.02 -0.12 5 6 -0.09 0.05 -0.17 -0.03 0.09 0.16 0.16 0.14 0.02 6 1 -0.20 0.09 -0.21 0.05 0.13 0.15 0.30 0.27 -0.03 7 6 -0.03 0.10 -0.15 0.11 -0.04 0.02 -0.04 -0.01 0.06 8 1 -0.12 0.10 -0.10 0.23 -0.10 -0.35 -0.10 -0.06 -0.17 9 1 -0.18 0.12 -0.20 0.26 -0.39 0.23 -0.04 -0.19 0.14 10 6 0.11 -0.04 0.08 0.11 0.05 -0.05 -0.15 0.02 0.04 11 1 0.21 -0.03 0.09 0.13 0.05 -0.04 -0.22 0.00 -0.03 12 6 0.18 0.02 0.12 0.02 -0.01 0.07 -0.12 0.02 -0.11 13 1 0.32 0.03 0.19 -0.06 -0.01 0.08 -0.16 0.00 -0.22 14 1 0.14 0.07 0.09 -0.14 -0.01 0.04 0.05 -0.06 -0.05 15 1 0.12 0.13 0.08 0.10 -0.05 0.26 -0.16 -0.02 -0.25 16 8 0.00 -0.10 0.07 -0.12 -0.04 -0.06 0.21 -0.10 0.01 17 8 -0.08 -0.13 0.05 -0.02 -0.06 0.01 -0.14 -0.15 0.08 18 1 0.00 -0.09 -0.03 -0.09 -0.13 0.08 -0.12 -0.01 0.01 19 8 -0.12 -0.01 0.03 -0.03 0.00 -0.08 0.05 -0.03 0.08 20 8 0.00 -0.01 -0.04 -0.01 0.00 0.03 0.01 -0.03 -0.04 16 17 18 A A A Frequencies -- 624.6224 805.7330 851.3936 Red. masses -- 2.6505 5.4604 2.0946 Frc consts -- 0.6093 2.0886 0.8946 IR Inten -- 2.2047 7.0391 1.1585 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.07 0.06 -0.02 0.11 0.02 -0.12 0.50 -0.01 2 6 0.01 -0.07 0.02 0.00 0.03 -0.02 0.01 0.15 -0.07 3 1 0.04 -0.13 0.06 0.00 -0.08 0.04 -0.08 -0.10 0.07 4 1 0.02 0.02 0.03 -0.02 0.08 0.03 -0.10 0.13 0.08 5 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.05 0.03 -0.07 -0.09 6 1 -0.03 -0.08 0.01 0.08 -0.05 -0.01 -0.13 -0.17 -0.05 7 6 0.03 0.08 -0.02 -0.19 -0.04 0.15 0.10 -0.14 0.07 8 1 0.34 0.03 -0.38 -0.16 -0.06 0.03 0.14 -0.07 0.46 9 1 -0.17 -0.32 0.13 -0.46 -0.17 0.16 0.06 0.22 -0.12 10 6 -0.01 0.24 0.10 -0.08 0.16 0.16 0.03 0.05 0.00 11 1 0.11 0.20 -0.15 -0.16 0.15 0.13 -0.21 0.04 -0.08 12 6 -0.01 0.02 -0.01 0.11 0.00 0.14 0.00 0.03 -0.01 13 1 -0.27 -0.02 -0.32 -0.05 -0.03 -0.04 -0.28 0.00 -0.16 14 1 0.25 -0.21 0.15 0.34 -0.16 0.27 0.00 -0.11 0.06 15 1 0.03 -0.17 -0.09 0.13 -0.14 0.08 0.12 -0.18 0.12 16 8 -0.03 0.01 0.00 0.05 0.00 0.02 -0.10 0.02 0.04 17 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.04 0.00 18 1 0.01 0.00 0.00 0.01 0.04 -0.02 0.02 -0.05 0.00 19 8 -0.03 -0.09 0.11 0.10 -0.02 -0.41 -0.02 -0.01 0.03 20 8 0.03 -0.09 -0.12 -0.01 -0.06 0.05 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 905.3802 925.3905 959.0606 Red. masses -- 1.4198 2.1707 1.8442 Frc consts -- 0.6857 1.0952 0.9994 IR Inten -- 3.1816 11.0667 5.5085 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.34 -0.08 0.18 -0.35 0.13 0.06 -0.05 0.07 2 6 -0.02 0.00 0.07 -0.12 0.05 -0.03 -0.05 0.05 -0.03 3 1 -0.04 0.39 -0.17 0.21 0.02 0.03 0.09 -0.02 0.03 4 1 0.10 -0.17 -0.15 0.05 0.63 -0.11 -0.01 0.32 -0.02 5 6 -0.05 0.00 0.04 -0.13 -0.07 -0.03 -0.04 -0.05 0.01 6 1 -0.13 0.28 -0.14 0.00 -0.07 -0.01 -0.04 -0.12 0.04 7 6 0.03 -0.08 -0.08 -0.01 -0.04 0.13 0.16 0.02 -0.02 8 1 -0.03 0.00 0.33 0.05 -0.06 0.03 0.29 0.04 0.09 9 1 0.05 0.31 -0.27 -0.03 -0.14 0.18 0.30 0.06 -0.01 10 6 -0.02 0.04 0.01 0.05 0.00 -0.05 -0.05 -0.02 0.12 11 1 -0.20 0.03 -0.04 0.01 -0.01 -0.09 0.08 0.00 0.25 12 6 0.02 0.03 0.05 0.03 0.01 -0.05 -0.12 -0.03 0.02 13 1 -0.14 -0.01 -0.16 -0.16 0.01 0.01 0.29 -0.01 0.04 14 1 0.21 -0.14 0.17 -0.24 0.01 -0.10 0.22 0.08 0.04 15 1 0.06 -0.13 -0.02 0.17 -0.09 0.24 -0.38 0.25 -0.43 16 8 0.05 -0.02 -0.03 0.12 -0.05 -0.03 0.01 -0.02 -0.01 17 8 0.00 0.04 0.00 -0.01 0.08 0.00 0.00 0.04 -0.01 18 1 -0.01 0.02 0.01 0.00 0.07 0.00 0.00 0.00 0.01 19 8 -0.02 -0.01 0.00 0.00 0.00 0.04 0.01 0.00 -0.07 20 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 22 23 24 A A A Frequencies -- 1012.0783 1023.0880 1073.9976 Red. masses -- 1.5284 6.5474 2.4254 Frc consts -- 0.9224 4.0378 1.6483 IR Inten -- 5.3282 4.0200 5.0796 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.09 -0.10 0.17 -0.55 0.13 0.10 -0.24 0.10 2 6 0.01 0.02 0.05 -0.12 -0.09 0.02 -0.03 -0.12 -0.02 3 1 -0.09 0.27 -0.12 0.19 -0.06 0.04 0.16 -0.26 0.09 4 1 0.04 -0.24 -0.06 0.05 0.33 -0.11 0.02 0.14 -0.01 5 6 0.00 -0.02 -0.05 -0.05 0.03 -0.02 0.07 0.18 -0.07 6 1 -0.13 0.18 -0.18 -0.07 0.11 -0.07 0.09 0.20 -0.07 7 6 0.00 -0.04 0.03 0.06 -0.02 0.04 0.09 -0.01 0.01 8 1 0.17 -0.01 0.16 -0.05 -0.02 0.07 -0.43 -0.03 -0.05 9 1 -0.39 0.01 -0.08 0.12 0.02 0.03 0.20 0.06 0.01 10 6 0.08 0.05 0.11 0.01 -0.01 0.04 0.07 -0.06 0.14 11 1 0.28 0.07 0.24 -0.07 -0.01 0.07 -0.24 -0.04 0.24 12 6 -0.04 -0.03 -0.12 -0.02 0.02 -0.02 -0.03 0.09 -0.07 13 1 0.05 0.02 0.19 -0.10 0.01 -0.07 -0.39 0.06 -0.21 14 1 -0.37 0.21 -0.29 -0.01 -0.02 0.01 -0.15 -0.08 -0.02 15 1 -0.04 0.16 0.07 0.00 -0.03 -0.01 0.09 -0.13 0.08 16 8 -0.02 0.01 0.01 0.06 0.44 -0.07 -0.07 -0.07 0.04 17 8 0.00 0.00 0.00 0.02 -0.38 0.04 -0.01 0.04 -0.01 18 1 0.00 -0.01 0.00 0.02 0.14 -0.15 -0.01 -0.07 0.04 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 20 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1133.2677 1152.3281 1184.5204 Red. masses -- 2.0225 2.2241 2.2133 Frc consts -- 1.5304 1.7400 1.8297 IR Inten -- 19.3981 7.0567 39.4232 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.20 0.07 -0.02 0.12 0.01 0.13 -0.32 0.14 2 6 0.01 0.03 -0.05 0.01 0.05 -0.01 -0.13 0.01 0.01 3 1 0.00 -0.15 0.06 -0.04 0.04 -0.01 0.25 0.16 -0.02 4 1 -0.07 0.13 0.09 -0.04 0.01 0.05 0.08 0.42 -0.17 5 6 -0.03 -0.04 0.17 -0.02 -0.07 0.10 0.23 -0.02 0.03 6 1 0.03 -0.30 0.32 -0.02 -0.24 0.19 0.37 -0.17 0.15 7 6 -0.02 0.00 -0.15 -0.08 -0.02 -0.04 -0.05 -0.07 -0.05 8 1 -0.22 0.02 0.00 -0.32 -0.03 -0.02 -0.16 -0.05 0.05 9 1 0.13 0.16 -0.20 -0.25 -0.03 -0.08 -0.32 0.11 -0.21 10 6 -0.04 0.06 0.10 0.22 -0.08 0.05 0.01 0.08 -0.06 11 1 -0.22 0.11 0.36 0.43 -0.10 -0.04 0.09 0.08 -0.05 12 6 0.06 -0.02 -0.07 -0.11 0.11 0.00 0.00 -0.04 0.02 13 1 -0.10 0.01 0.17 -0.25 0.06 -0.41 0.18 -0.03 0.08 14 1 -0.32 0.08 -0.18 0.18 -0.11 0.14 0.07 0.07 -0.01 15 1 0.18 0.00 0.28 -0.15 -0.08 -0.29 -0.07 0.08 -0.06 16 8 0.04 0.01 -0.05 0.03 0.01 -0.03 -0.09 0.00 0.04 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 18 1 -0.01 0.03 0.00 0.00 0.03 -0.01 0.01 -0.06 0.02 19 8 0.00 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.01 0.02 20 8 0.00 -0.05 -0.01 0.00 0.03 0.01 0.00 -0.02 -0.01 28 29 30 A A A Frequencies -- 1193.1771 1235.1459 1282.0416 Red. masses -- 2.3118 4.0770 1.4660 Frc consts -- 1.9392 3.6646 1.4197 IR Inten -- 1.5924 11.1754 4.3377 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.14 -0.10 -0.05 -0.04 -0.10 -0.06 -0.06 -0.12 2 6 -0.03 0.08 0.09 0.01 0.03 0.05 0.01 0.02 0.06 3 1 -0.03 0.47 -0.14 -0.08 0.20 -0.06 -0.07 0.17 -0.05 4 1 0.11 -0.05 -0.15 0.05 -0.13 -0.05 0.07 -0.12 -0.07 5 6 0.07 -0.15 -0.05 -0.01 -0.06 -0.08 -0.02 -0.03 -0.09 6 1 0.08 -0.36 0.06 0.08 -0.12 -0.03 0.21 -0.25 0.06 7 6 0.05 0.14 -0.03 -0.03 0.03 0.05 -0.05 -0.03 0.01 8 1 0.12 0.10 -0.28 -0.15 -0.01 -0.16 -0.44 -0.06 -0.06 9 1 -0.10 -0.14 0.06 0.26 -0.07 0.17 0.71 0.04 0.15 10 6 -0.07 -0.14 0.08 0.06 -0.01 -0.11 0.04 0.09 0.02 11 1 -0.30 -0.17 -0.03 -0.12 0.13 0.66 0.06 0.09 0.01 12 6 0.04 0.06 -0.03 -0.03 0.03 0.03 -0.01 -0.03 -0.01 13 1 -0.26 0.04 -0.07 -0.01 0.01 -0.15 0.06 -0.01 0.05 14 1 -0.13 -0.13 0.02 0.12 -0.03 0.08 0.03 0.08 -0.05 15 1 0.17 -0.15 0.14 -0.03 -0.05 -0.09 -0.05 0.10 0.02 16 8 -0.05 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.04 0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 19 8 0.01 -0.02 -0.03 -0.01 0.29 0.03 -0.01 -0.07 0.01 20 8 0.00 0.04 0.01 0.01 -0.31 -0.02 0.00 0.05 -0.01 31 32 33 A A A Frequencies -- 1321.3070 1368.7878 1387.4430 Red. masses -- 1.2724 1.2673 1.2939 Frc consts -- 1.3088 1.3989 1.4675 IR Inten -- 3.1583 0.3971 9.4673 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 0.04 -0.08 0.21 -0.01 -0.03 0.18 0.09 2 6 -0.01 0.01 -0.02 0.02 -0.03 -0.02 -0.01 -0.02 -0.03 3 1 0.04 -0.05 0.02 -0.04 0.05 -0.07 0.05 0.10 -0.08 4 1 -0.03 0.00 0.02 0.00 0.22 0.04 -0.02 0.17 0.04 5 6 0.01 -0.01 -0.01 -0.03 -0.10 0.03 0.05 -0.09 0.04 6 1 0.39 0.18 -0.05 0.50 0.53 -0.23 -0.32 0.36 -0.27 7 6 -0.10 -0.03 -0.04 -0.02 0.03 -0.02 0.01 0.03 0.02 8 1 0.49 0.02 0.13 -0.01 0.03 -0.03 -0.28 0.00 -0.12 9 1 0.36 0.06 0.02 0.01 -0.03 0.02 0.09 -0.03 0.06 10 6 -0.06 -0.04 0.03 0.07 0.00 0.02 -0.04 0.01 -0.05 11 1 0.54 -0.03 0.14 -0.41 -0.01 -0.07 0.20 0.09 0.42 12 6 0.02 0.06 -0.02 -0.01 -0.02 0.01 -0.01 0.03 -0.01 13 1 -0.13 0.05 -0.03 0.00 -0.03 -0.05 0.03 0.03 0.04 14 1 -0.04 -0.12 0.05 -0.03 0.09 -0.06 0.10 -0.08 0.07 15 1 0.12 -0.12 0.09 -0.07 0.07 -0.07 0.07 -0.07 0.09 16 8 -0.02 0.00 0.02 -0.03 0.01 0.02 0.00 0.02 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.02 18 1 -0.01 0.07 -0.02 -0.02 0.27 -0.06 0.03 -0.44 0.10 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1398.1674 1408.9042 1417.7836 Red. masses -- 1.3124 1.2534 1.3143 Frc consts -- 1.5116 1.4659 1.5566 IR Inten -- 19.4951 19.9331 13.6861 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.07 -0.03 0.11 -0.21 -0.02 -0.03 0.04 -0.02 2 6 0.00 0.01 0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 3 1 -0.04 -0.03 0.02 0.00 -0.19 0.13 -0.01 0.02 -0.02 4 1 0.00 -0.06 0.00 -0.05 -0.20 -0.01 0.02 0.04 -0.01 5 6 -0.02 0.03 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 1 0.09 -0.11 0.08 0.15 -0.03 0.05 0.09 -0.02 0.04 7 6 0.02 0.00 0.02 -0.07 0.01 -0.01 -0.02 0.00 -0.01 8 1 0.08 0.00 -0.04 0.36 0.04 0.07 0.08 0.01 0.01 9 1 -0.22 0.02 -0.05 0.01 -0.02 0.02 0.01 0.01 -0.01 10 6 0.01 0.00 -0.09 0.08 -0.01 -0.02 0.05 -0.01 0.04 11 1 -0.10 0.12 0.68 -0.43 0.04 0.26 -0.15 -0.05 -0.21 12 6 -0.03 0.03 0.00 -0.01 -0.01 0.02 -0.10 0.02 -0.10 13 1 0.14 0.04 0.02 0.02 -0.03 -0.13 0.36 0.09 0.43 14 1 0.16 -0.09 0.09 -0.03 0.11 -0.04 0.46 -0.28 0.16 15 1 0.07 -0.14 0.09 -0.04 0.00 -0.08 0.15 -0.12 0.42 16 8 -0.02 -0.03 -0.01 0.02 0.03 0.02 0.01 0.01 0.01 17 8 0.02 -0.01 0.02 -0.02 0.01 -0.03 0.00 0.00 -0.01 18 1 -0.04 0.53 -0.12 0.05 -0.59 0.13 0.01 -0.15 0.03 19 8 0.00 -0.08 0.01 0.00 -0.04 0.00 0.00 0.02 0.00 20 8 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1425.9456 1427.9036 1481.4579 Red. masses -- 1.3712 1.4136 1.0816 Frc consts -- 1.6427 1.6982 1.3986 IR Inten -- 14.7834 42.6915 1.9521 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.42 -0.01 -0.04 -0.02 -0.11 -0.07 0.13 0.03 2 6 -0.01 0.14 -0.04 0.03 0.00 0.01 -0.02 -0.01 0.01 3 1 0.00 -0.42 0.28 -0.19 0.00 -0.02 0.21 0.02 0.02 4 1 -0.13 -0.42 0.01 -0.03 0.01 0.09 0.09 -0.06 -0.15 5 6 0.02 -0.09 0.02 -0.11 0.01 -0.02 0.00 0.01 0.00 6 1 0.01 0.24 -0.16 0.67 -0.02 0.13 0.02 -0.03 0.02 7 6 0.04 0.02 -0.01 0.12 -0.02 0.00 0.01 0.03 -0.07 8 1 -0.31 0.01 0.00 -0.29 -0.03 0.02 -0.12 0.13 0.61 9 1 -0.01 -0.10 0.05 -0.34 -0.02 -0.11 -0.03 -0.56 0.24 10 6 -0.02 0.01 0.01 -0.07 0.00 -0.03 -0.01 0.00 -0.01 11 1 0.07 -0.01 -0.12 0.27 0.01 0.05 0.03 0.00 0.05 12 6 -0.01 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.00 13 1 0.02 0.01 0.09 -0.01 0.01 0.03 0.05 -0.02 -0.17 14 1 0.08 -0.05 0.02 -0.03 -0.06 0.04 0.11 0.18 -0.06 15 1 0.02 0.02 0.08 0.01 -0.03 -0.03 0.06 -0.01 0.16 16 8 -0.02 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 17 8 0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 18 1 -0.01 0.17 -0.03 0.03 -0.37 0.08 0.00 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.8162 1495.9790 1507.1183 Red. masses -- 1.0472 1.0562 1.0514 Frc consts -- 1.3750 1.3927 1.4071 IR Inten -- 6.8927 3.3675 2.9742 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.04 0.09 0.24 0.21 0.58 0.07 -0.05 0.07 2 6 0.01 0.00 -0.01 -0.03 0.00 -0.03 0.01 0.00 -0.01 3 1 -0.08 0.07 -0.06 0.46 0.28 -0.12 -0.07 0.05 -0.05 4 1 -0.10 0.00 0.15 -0.18 -0.40 0.11 -0.09 0.00 0.12 5 6 0.00 0.00 0.00 -0.04 0.00 -0.02 0.01 -0.01 0.00 6 1 0.02 -0.01 0.01 0.12 -0.04 0.02 -0.01 0.00 -0.01 7 6 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.05 -0.04 -0.18 -0.02 -0.02 -0.06 -0.05 -0.01 -0.04 9 1 -0.03 0.16 -0.08 -0.02 0.05 -0.03 0.05 0.03 -0.01 10 6 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 0.01 0.03 11 1 0.08 -0.03 -0.01 -0.05 0.01 -0.01 0.01 -0.01 -0.10 12 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 0.03 0.03 13 1 -0.08 -0.07 -0.40 -0.02 0.01 0.09 0.58 0.00 -0.30 14 1 0.40 0.49 -0.16 -0.03 -0.08 0.03 -0.27 0.17 -0.11 15 1 0.08 0.20 0.46 -0.03 0.02 -0.06 0.17 -0.60 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.7708 3045.1620 3058.9353 Red. masses -- 1.0584 1.0836 1.0368 Frc consts -- 1.4232 5.9204 5.7161 IR Inten -- 11.3080 11.4852 11.2263 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.24 0.17 0.01 0.00 0.00 0.41 0.18 -0.25 2 6 0.03 -0.01 -0.03 0.00 0.01 0.01 0.01 -0.05 0.00 3 1 -0.45 0.19 -0.20 0.01 -0.06 -0.11 -0.08 0.33 0.59 4 1 -0.32 0.16 0.51 -0.01 0.00 0.00 -0.41 0.06 -0.29 5 6 0.03 0.01 -0.02 0.01 -0.04 -0.07 0.00 0.00 0.00 6 1 -0.06 -0.07 0.01 -0.14 0.46 0.83 -0.01 0.02 0.04 7 6 -0.01 0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 8 1 -0.01 0.05 0.24 0.00 0.03 0.00 0.00 0.05 0.00 9 1 0.04 -0.22 0.11 0.05 -0.11 -0.20 0.02 -0.05 -0.09 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.01 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 0.01 0.12 0.00 -0.01 0.00 0.00 -0.03 0.00 14 1 -0.01 -0.10 0.04 0.00 0.01 0.01 -0.01 0.02 0.04 15 1 -0.04 0.09 -0.06 0.01 0.00 -0.01 0.03 0.01 -0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.5825 3068.5373 3096.1132 Red. masses -- 1.0372 1.0630 1.0860 Frc consts -- 5.7319 5.8970 6.1337 IR Inten -- 7.3949 23.1093 12.5414 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.02 -0.02 0.05 0.02 -0.03 -0.03 -0.02 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 -0.01 0.03 0.05 0.00 0.02 0.02 -0.01 0.04 0.07 4 1 -0.04 0.01 -0.03 -0.05 0.01 -0.03 -0.03 0.01 -0.02 5 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 6 1 -0.01 0.04 0.07 -0.03 0.10 0.18 0.00 -0.01 -0.01 7 6 0.00 0.00 -0.02 0.01 0.00 -0.07 0.00 0.02 0.00 8 1 0.00 -0.11 0.01 0.01 -0.41 0.05 0.01 -0.19 0.03 9 1 -0.05 0.10 0.20 -0.17 0.38 0.72 0.01 -0.03 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 11 1 0.00 0.02 0.00 0.00 -0.03 0.01 0.01 0.95 -0.16 12 6 0.03 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.00 13 1 -0.01 0.52 -0.06 0.00 -0.16 0.02 0.00 -0.14 0.01 14 1 0.11 -0.24 -0.51 -0.03 0.06 0.13 0.01 -0.01 -0.03 15 1 -0.49 -0.18 0.19 0.16 0.06 -0.06 -0.05 -0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3133.8070 3137.4431 3142.5083 Red. masses -- 1.0985 1.1016 1.1025 Frc consts -- 6.3562 6.3887 6.4145 IR Inten -- 3.6679 17.5325 17.7732 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.02 -0.03 -0.39 -0.19 0.22 -0.03 -0.02 0.02 2 6 0.00 0.00 0.02 0.01 -0.01 -0.09 0.00 0.00 0.00 3 1 0.01 -0.06 -0.10 -0.08 0.35 0.60 0.00 0.02 0.03 4 1 -0.09 0.02 -0.06 0.39 -0.07 0.25 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 0.04 -0.02 0.06 0.10 0.00 0.01 0.02 7 6 0.01 -0.08 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.02 0.84 -0.15 0.00 0.14 -0.02 0.00 0.11 -0.02 9 1 -0.08 0.16 0.34 -0.01 0.03 0.07 -0.02 0.04 0.07 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.17 -0.03 0.00 -0.03 0.00 0.00 0.03 0.00 12 6 0.00 0.02 0.01 0.00 0.00 0.01 0.06 -0.02 -0.07 13 1 0.00 -0.17 0.02 0.00 -0.01 0.00 0.01 0.10 -0.03 14 1 0.03 -0.06 -0.13 0.01 -0.02 -0.05 -0.12 0.32 0.66 15 1 0.00 0.00 0.00 0.05 0.02 -0.02 -0.57 -0.21 0.21 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3146.1640 3151.8879 3826.6905 Red. masses -- 1.1020 1.1028 1.0685 Frc consts -- 6.4265 6.4552 9.2191 IR Inten -- 15.2100 14.5740 37.1244 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 0.26 -0.34 0.07 0.03 -0.04 0.00 0.00 0.00 2 6 -0.09 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.57 -0.10 0.41 0.05 -0.01 0.04 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 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.14 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.04 -0.01 0.00 0.19 -0.04 0.00 0.00 0.00 12 6 0.00 0.01 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 13 1 0.00 -0.09 0.01 -0.03 0.78 -0.09 0.00 0.00 0.00 14 1 0.00 -0.01 -0.02 -0.05 0.10 0.24 0.00 0.00 0.00 15 1 -0.06 -0.02 0.02 0.42 0.14 -0.16 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.56 -0.27 -0.78 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 776.956911900.061152066.40068 X 0.99904 -0.00072 0.04381 Y 0.00275 0.99892 -0.04628 Z -0.04373 0.04636 0.99797 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11148 0.04558 0.04192 Rotational constants (GHZ): 2.32283 0.94983 0.87337 Zero-point vibrational energy 435915.8 (Joules/Mol) 104.18638 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.92 101.51 180.39 200.52 249.29 (Kelvin) 296.45 320.77 347.19 396.01 448.82 483.06 542.98 668.61 705.07 777.27 898.69 1159.27 1224.96 1302.64 1331.43 1379.87 1456.15 1471.99 1545.24 1630.52 1657.94 1704.26 1716.71 1777.10 1844.57 1901.06 1969.38 1996.22 2011.65 2027.10 2039.87 2051.62 2054.43 2131.48 2147.83 2152.38 2168.40 2173.66 4381.30 4401.12 4406.37 4414.94 4454.61 4508.84 4514.08 4521.36 4526.62 4534.86 5505.75 Zero-point correction= 0.166032 (Hartree/Particle) Thermal correction to Energy= 0.177029 Thermal correction to Enthalpy= 0.177974 Thermal correction to Gibbs Free Energy= 0.128290 Sum of electronic and zero-point Energies= -497.699065 Sum of electronic and thermal Energies= -497.688067 Sum of electronic and thermal Enthalpies= -497.687123 Sum of electronic and thermal Free Energies= -497.736806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.088 38.396 104.567 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.502 Vibrational 109.310 32.434 33.074 Vibration 1 0.594 1.984 5.841 Vibration 2 0.598 1.968 4.138 Vibration 3 0.610 1.928 3.016 Vibration 4 0.615 1.914 2.813 Vibration 5 0.627 1.875 2.400 Vibration 6 0.641 1.831 2.078 Vibration 7 0.649 1.806 1.935 Vibration 8 0.658 1.777 1.793 Vibration 9 0.677 1.719 1.563 Vibration 10 0.700 1.651 1.352 Vibration 11 0.717 1.604 1.232 Vibration 12 0.748 1.518 1.050 Vibration 13 0.822 1.328 0.753 Vibration 14 0.846 1.272 0.683 Vibration 15 0.895 1.161 0.565 Q Log10(Q) Ln(Q) Total Bot 0.978789D-59 -59.009311 -135.873960 Total V=0 0.228954D+18 17.359748 39.972297 Vib (Bot) 0.126867D-72 -72.896650 -167.850739 Vib (Bot) 1 0.694116D+01 0.841432 1.937468 Vib (Bot) 2 0.292306D+01 0.465837 1.072629 Vib (Bot) 3 0.162791D+01 0.211630 0.487295 Vib (Bot) 4 0.145926D+01 0.164133 0.377929 Vib (Bot) 5 0.116184D+01 0.065148 0.150009 Vib (Bot) 6 0.965485D+00 -0.015255 -0.035125 Vib (Bot) 7 0.886111D+00 -0.052512 -0.120913 Vib (Bot) 8 0.812079D+00 -0.090402 -0.208158 Vib (Bot) 9 0.700272D+00 -0.154733 -0.356287 Vib (Bot) 10 0.605489D+00 -0.217894 -0.501719 Vib (Bot) 11 0.554540D+00 -0.256067 -0.589617 Vib (Bot) 12 0.479964D+00 -0.318791 -0.734044 Vib (Bot) 13 0.364579D+00 -0.438209 -1.009013 Vib (Bot) 14 0.338333D+00 -0.470656 -1.083725 Vib (Bot) 15 0.293207D+00 -0.532825 -1.226876 Vib (V=0) 0.296763D+04 3.472409 7.995518 Vib (V=0) 1 0.745914D+01 0.872689 2.009440 Vib (V=0) 2 0.346551D+01 0.539767 1.242860 Vib (V=0) 3 0.220296D+01 0.343007 0.789803 Vib (V=0) 4 0.204254D+01 0.310171 0.714196 Vib (V=0) 5 0.176486D+01 0.246711 0.568074 Vib (V=0) 6 0.158727D+01 0.200651 0.462017 Vib (V=0) 7 0.151744D+01 0.181113 0.417027 Vib (V=0) 8 0.145366D+01 0.162464 0.374086 Vib (V=0) 9 0.136045D+01 0.133684 0.307818 Vib (V=0) 10 0.128525D+01 0.108987 0.250953 Vib (V=0) 11 0.124667D+01 0.095751 0.220475 Vib (V=0) 12 0.119308D+01 0.076671 0.176542 Vib (V=0) 13 0.111880D+01 0.048754 0.112260 Vib (V=0) 14 0.110371D+01 0.042856 0.098680 Vib (V=0) 15 0.107963D+01 0.033275 0.076618 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.625224D+06 5.796036 13.345866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000172 0.000000296 -0.000000755 2 6 0.000000031 0.000000241 -0.000000143 3 1 -0.000000785 0.000002029 0.000001749 4 1 -0.000002284 0.000000756 0.000000097 5 6 -0.000011579 0.000001457 0.000000199 6 1 0.000001386 -0.000001997 -0.000002733 7 6 0.000005082 0.000000041 -0.000004835 8 1 0.000001296 -0.000004647 0.000001065 9 1 -0.000001855 -0.000001567 0.000002127 10 6 0.000000462 0.000012962 0.000021351 11 1 0.000001192 -0.000000444 -0.000003263 12 6 -0.000003282 -0.000002520 -0.000004867 13 1 0.000002316 -0.000001909 0.000001729 14 1 -0.000000752 0.000000984 0.000000634 15 1 0.000002168 0.000000788 -0.000000407 16 8 0.000008971 0.000001335 0.000000076 17 8 0.000002093 0.000003030 0.000001986 18 1 -0.000002742 -0.000007329 -0.000004081 19 8 -0.000001001 -0.000018799 -0.000010896 20 8 -0.000000543 0.000015292 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021351 RMS 0.000005523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014543 RMS 0.000003023 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 --- 0.00099 0.00189 0.00250 0.00370 0.00621 Eigenvalues --- 0.00695 0.01096 0.03480 0.03734 0.03802 Eigenvalues --- 0.04117 0.04424 0.04441 0.04532 0.04629 Eigenvalues --- 0.05593 0.05658 0.06692 0.06993 0.07424 Eigenvalues --- 0.11177 0.12380 0.12492 0.13234 0.13521 Eigenvalues --- 0.14327 0.14398 0.17401 0.18202 0.19045 Eigenvalues --- 0.19421 0.19665 0.21660 0.25086 0.27179 Eigenvalues --- 0.28830 0.30238 0.31025 0.32205 0.32981 Eigenvalues --- 0.33499 0.33644 0.34076 0.34362 0.34405 Eigenvalues --- 0.34480 0.34796 0.34975 0.34997 0.35464 Eigenvalues --- 0.35813 0.43633 0.52499 0.53131 Angle between quadratic step and forces= 74.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009865 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 0.00000 0.00000 0.00000 0.00000 2.05765 R2 2.06076 0.00000 0.00000 0.00001 0.00001 2.06076 R3 2.05696 0.00000 0.00000 0.00001 0.00001 2.05696 R4 2.86636 0.00000 0.00000 0.00001 0.00001 2.86637 R5 2.06729 0.00000 0.00000 0.00001 0.00001 2.06730 R6 2.88236 0.00001 0.00000 0.00003 0.00003 2.88239 R7 2.69583 -0.00001 0.00000 -0.00002 -0.00002 2.69580 R8 2.05782 0.00000 0.00000 0.00001 0.00001 2.05784 R9 2.06454 0.00000 0.00000 0.00001 0.00001 2.06455 R10 2.86854 0.00000 0.00000 -0.00001 -0.00001 2.86853 R11 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R12 2.86007 0.00000 0.00000 -0.00002 -0.00002 2.86006 R13 2.76977 0.00001 0.00000 0.00008 0.00008 2.76986 R14 2.05726 0.00000 0.00000 0.00001 0.00001 2.05726 R15 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 R16 2.05768 0.00000 0.00000 0.00001 0.00001 2.05768 R17 2.68978 0.00000 0.00000 0.00000 0.00000 2.68978 R18 1.81889 0.00001 0.00000 0.00001 0.00001 1.81890 R19 2.45728 -0.00001 0.00000 -0.00004 -0.00004 2.45725 A1 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A2 1.88493 0.00000 0.00000 0.00000 0.00000 1.88493 A3 1.92446 0.00000 0.00000 -0.00001 -0.00001 1.92444 A4 1.89554 0.00000 0.00000 -0.00001 -0.00001 1.89553 A5 1.93428 0.00000 0.00000 0.00002 0.00002 1.93430 A6 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A7 1.91619 0.00000 0.00000 0.00000 0.00000 1.91618 A8 1.99036 0.00000 0.00000 0.00000 0.00000 1.99036 A9 1.82287 0.00000 0.00000 0.00002 0.00002 1.82289 A10 1.91659 0.00000 0.00000 -0.00001 -0.00001 1.91658 A11 1.89100 0.00000 0.00000 0.00001 0.00001 1.89100 A12 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A13 1.90136 0.00000 0.00000 0.00000 0.00000 1.90136 A14 1.89294 0.00000 0.00000 -0.00001 -0.00001 1.89293 A15 2.00909 0.00000 0.00000 0.00002 0.00002 2.00911 A16 1.87647 0.00000 0.00000 -0.00002 -0.00002 1.87645 A17 1.89976 0.00000 0.00000 -0.00003 -0.00003 1.89973 A18 1.87996 0.00000 0.00000 0.00004 0.00004 1.88000 A19 1.93814 0.00000 0.00000 0.00006 0.00006 1.93820 A20 1.97661 0.00000 0.00000 0.00002 0.00002 1.97663 A21 1.93191 -0.00001 0.00000 -0.00008 -0.00008 1.93183 A22 1.92459 0.00000 0.00000 0.00003 0.00003 1.92463 A23 1.76510 0.00000 0.00000 -0.00003 -0.00003 1.76508 A24 1.91621 0.00000 0.00000 -0.00001 -0.00001 1.91620 A25 1.92465 0.00000 0.00000 0.00003 0.00003 1.92468 A26 1.91104 0.00000 0.00000 -0.00002 -0.00002 1.91102 A27 1.93450 0.00000 0.00000 0.00000 0.00000 1.93451 A28 1.89582 0.00000 0.00000 -0.00001 -0.00001 1.89581 A29 1.90245 0.00000 0.00000 -0.00001 -0.00001 1.90245 A30 1.89470 0.00000 0.00000 -0.00001 -0.00001 1.89470 A31 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A32 1.77102 0.00001 0.00000 0.00004 0.00004 1.77106 A33 1.96441 0.00000 0.00000 -0.00001 -0.00001 1.96441 D1 -0.99554 0.00000 0.00000 0.00022 0.00022 -0.99532 D2 1.16352 0.00000 0.00000 0.00021 0.00021 1.16373 D3 -3.01982 0.00000 0.00000 0.00020 0.00020 -3.01962 D4 -3.09826 0.00000 0.00000 0.00021 0.00021 -3.09805 D5 -0.93920 0.00000 0.00000 0.00020 0.00020 -0.93900 D6 1.16065 0.00000 0.00000 0.00019 0.00019 1.16084 D7 1.08495 0.00000 0.00000 0.00020 0.00020 1.08515 D8 -3.03918 0.00000 0.00000 0.00019 0.00019 -3.03899 D9 -0.93933 0.00000 0.00000 0.00018 0.00018 -0.93915 D10 3.07206 0.00000 0.00000 0.00005 0.00005 3.07211 D11 1.03455 0.00000 0.00000 0.00008 0.00008 1.03464 D12 -1.07222 0.00000 0.00000 0.00003 0.00003 -1.07219 D13 -1.05228 0.00000 0.00000 0.00004 0.00004 -1.05224 D14 -3.08979 0.00000 0.00000 0.00007 0.00007 -3.08971 D15 1.08663 0.00000 0.00000 0.00002 0.00002 1.08664 D16 1.02915 0.00000 0.00000 0.00004 0.00004 1.02919 D17 -1.00835 0.00000 0.00000 0.00007 0.00007 -1.00828 D18 -3.11512 0.00000 0.00000 0.00001 0.00001 -3.11511 D19 3.01120 0.00000 0.00000 0.00006 0.00006 3.01125 D20 0.96944 0.00000 0.00000 0.00005 0.00005 0.96949 D21 -1.12751 0.00000 0.00000 0.00006 0.00006 -1.12745 D22 1.01520 0.00000 0.00000 -0.00014 -0.00014 1.01506 D23 -3.09143 0.00000 0.00000 -0.00003 -0.00003 -3.09147 D24 -0.93083 0.00000 0.00000 -0.00009 -0.00009 -0.93092 D25 -3.12822 0.00000 0.00000 -0.00015 -0.00015 -3.12838 D26 -0.95167 0.00000 0.00000 -0.00004 -0.00004 -0.95171 D27 1.20893 0.00000 0.00000 -0.00010 -0.00010 1.20883 D28 -1.09866 0.00000 0.00000 -0.00017 -0.00017 -1.09883 D29 1.07790 0.00000 0.00000 -0.00006 -0.00006 1.07783 D30 -3.04469 0.00000 0.00000 -0.00012 -0.00012 -3.04481 D31 1.02447 0.00000 0.00000 -0.00015 -0.00015 1.02432 D32 -1.06059 0.00000 0.00000 -0.00015 -0.00015 -1.06074 D33 3.13280 0.00000 0.00000 -0.00013 -0.00013 3.13267 D34 -3.07484 0.00000 0.00000 -0.00003 -0.00003 -3.07487 D35 1.12328 0.00000 0.00000 -0.00003 -0.00003 1.12325 D36 -0.96651 0.00000 0.00000 -0.00001 -0.00001 -0.96652 D37 -1.14470 0.00000 0.00000 -0.00005 -0.00005 -1.14475 D38 3.05342 0.00000 0.00000 -0.00005 -0.00005 3.05337 D39 0.96363 0.00000 0.00000 -0.00003 -0.00003 0.96360 D40 -1.07459 0.00000 0.00000 -0.00008 -0.00008 -1.07467 D41 -3.12969 0.00000 0.00000 -0.00009 -0.00009 -3.12978 D42 1.12032 0.00000 0.00000 -0.00012 -0.00012 1.12020 D43 -1.80060 0.00000 0.00000 -0.00003 -0.00003 -1.80063 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-3.188615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.094 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5253 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.089 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0925 -DE/DX = 0.0 ! ! R10 R(7,10) 1.518 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4657 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4234 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3003 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7586 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.9987 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2633 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6063 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8258 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3154 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.7895 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.0393 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.4426 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8123 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3461 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.1679 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9399 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.4577 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.1122 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5138 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.848 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.7136 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0474 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2516 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.6903 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.271 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.133 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.7907 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.2744 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.4944 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8388 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6224 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0026 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5585 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.6955 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.472 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5526 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.0402 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.6649 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.0227 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.517 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.8119 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.5005 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.1628 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.1321 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.8197 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.0161 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.2755 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -61.4337 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.2912 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.0317 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 62.2591 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.9662 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -57.7743 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -178.4835 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 172.5288 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 55.5449 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -64.6016 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 58.1665 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -177.1261 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -53.3328 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -179.2341 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -54.5267 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 69.2666 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -62.9486 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 61.7589 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -174.4478 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 58.6978 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -60.7673 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 179.4964 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.1754 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.3595 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.3768 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -65.5866 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 174.9483 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 55.212 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -61.5697 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -179.3179 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 64.1894 -DE/DX = 0.0 ! ! 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