Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224557/Gau-121304.inp" -scrdir="/scratch/7224557/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 121315. 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-ss-r046.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 2.1677 -2.52614 0.23918 6 2.45906 -1.47257 0.1604 1 2.72332 -1.11703 1.16135 1 3.34432 -1.41076 -0.48226 6 1.31497 -0.6515 -0.43159 1 1.07303 -1.03049 -1.43503 6 0.04929 -0.679 0.43572 1 0.27333 -0.27084 1.42777 1 -0.22494 -1.73239 0.57664 6 -1.15026 0.04696 -0.1822 1 -1.19845 -0.12337 -1.26347 6 -1.26635 1.5283 0.14005 1 -0.4048 2.0618 -0.27019 1 -1.28513 1.68526 1.22462 1 -2.18319 1.93757 -0.29471 8 1.72645 0.68692 -0.77059 8 2.07956 1.38789 0.46369 1 3.01138 1.59998 0.277 8 -2.33411 -0.66118 0.36818 8 -3.43901 -0.37698 -0.29819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.5276 estimate D2E/DX2 ! ! R5 R(5,6) 1.0996 estimate D2E/DX2 ! ! R6 R(5,7) 1.5346 estimate D2E/DX2 ! ! R7 R(5,16) 1.4407 estimate D2E/DX2 ! ! R8 R(7,8) 1.0959 estimate D2E/DX2 ! ! R9 R(7,9) 1.0976 estimate D2E/DX2 ! ! R10 R(7,10) 1.5323 estimate D2E/DX2 ! ! R11 R(10,11) 1.0957 estimate D2E/DX2 ! ! R12 R(10,12) 1.5204 estimate D2E/DX2 ! ! R13 R(10,19) 1.4852 estimate D2E/DX2 ! ! R14 R(12,13) 1.0932 estimate D2E/DX2 ! ! R15 R(12,14) 1.096 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.4627 estimate D2E/DX2 ! ! R18 R(17,18) 0.9737 estimate D2E/DX2 ! ! R19 R(19,20) 1.3212 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1014 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1313 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2097 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8427 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1372 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3341 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4618 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.8958 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.1239 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.1548 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.6898 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.6564 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.6544 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.2077 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.1591 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9965 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.4049 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.1125 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.0239 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.8432 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.3987 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.9331 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8639 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.9735 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.6181 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.522 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.1333 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.3577 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.1911 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.9823 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.3971 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.9979 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.155 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.2299 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.5735 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -169.8852 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.9495 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -58.2471 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 70.2942 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.1154 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.0812 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -50.5399 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.9377 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -55.8828 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -175.5929 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -178.0861 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 66.0934 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -53.6167 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -68.3269 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 175.8526 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 56.1425 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -65.1727 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 179.0878 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 63.4945 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 38.6085 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -89.0857 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 151.0912 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 162.6763 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 34.9822 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -84.841 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -80.5916 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 151.7142 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 31.8911 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 63.3108 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.0585 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -176.5328 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -64.4284 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 176.2023 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 55.7281 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -179.386 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 61.2447 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -59.2295 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -164.9315 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -48.101 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 70.7238 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 119.9121 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 2.167696 -2.526143 0.239184 2 6 0 2.459056 -1.472570 0.160398 3 1 0 2.723320 -1.117028 1.161346 4 1 0 3.344319 -1.410755 -0.482263 5 6 0 1.314967 -0.651501 -0.431586 6 1 0 1.073035 -1.030489 -1.435025 7 6 0 0.049294 -0.679004 0.435724 8 1 0 0.273327 -0.270844 1.427766 9 1 0 -0.224944 -1.732387 0.576637 10 6 0 -1.150259 0.046964 -0.182203 11 1 0 -1.198449 -0.123374 -1.263474 12 6 0 -1.266346 1.528299 0.140053 13 1 0 -0.404796 2.061804 -0.270189 14 1 0 -1.285128 1.685255 1.224621 15 1 0 -2.183186 1.937570 -0.294706 16 8 0 1.726451 0.686924 -0.770585 17 8 0 2.079557 1.387889 0.463692 18 1 0 3.011383 1.599981 0.276997 19 8 0 -2.334108 -0.661177 0.368184 20 8 0 -3.439005 -0.376977 -0.298191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095953 0.000000 3 H 1.773332 1.094597 0.000000 4 H 1.774547 1.095685 1.781394 0.000000 5 C 2.165955 1.527593 2.176604 2.167327 0.000000 6 H 2.497647 2.159135 3.077673 2.492206 1.099569 7 C 2.817477 2.551961 2.805139 3.497906 1.534572 8 H 3.176119 2.797817 2.605662 3.791912 2.164972 9 H 2.543354 2.728482 3.068031 3.736891 2.134515 10 C 4.219866 3.931096 4.261997 4.734576 2.574371 11 H 4.400251 4.150311 4.716712 4.785852 2.699670 12 C 5.314223 4.783748 4.894714 5.503049 3.426584 13 H 5.284547 4.569338 4.683949 5.114636 3.216467 14 H 5.534343 5.012319 4.891263 5.824990 3.868326 15 H 6.256193 5.778113 5.960240 6.465274 4.354205 16 O 3.396782 2.463098 2.824951 2.664748 1.440702 17 O 3.921456 2.901419 2.678761 3.213544 2.354832 18 H 4.211667 3.123977 2.871792 3.122796 2.906732 19 O 4.874523 4.865794 5.139502 5.790480 3.735703 20 O 6.028498 6.016457 6.375906 6.864114 4.763760 6 7 8 9 10 6 H 0.000000 7 C 2.161317 0.000000 8 H 3.067925 1.095871 0.000000 9 H 2.494834 1.097579 1.763180 0.000000 10 C 2.770109 1.532250 2.172464 2.144326 0.000000 11 H 2.451923 2.180106 3.070935 2.631092 1.095666 12 C 3.808014 2.586603 2.695499 3.450681 1.520421 13 H 3.619821 2.866451 2.963806 3.891702 2.150125 14 H 4.473244 2.827147 2.509257 3.636502 2.163641 15 H 4.551118 3.516242 3.725380 4.250004 2.157310 16 O 1.953955 2.476650 2.803861 3.387627 3.005196 17 O 3.235238 2.897378 2.635014 3.880671 3.556258 18 H 3.688846 3.740714 3.510158 4.654919 4.465646 19 O 3.872541 2.384425 2.841442 2.374767 1.485223 20 O 4.698721 3.577441 4.095314 3.596199 2.330566 11 12 13 14 15 11 H 0.000000 12 C 2.168530 0.000000 13 H 2.528142 1.093250 0.000000 14 H 3.077218 1.096027 1.775171 0.000000 15 H 2.481070 1.094127 1.782893 1.782842 0.000000 16 O 3.074827 3.239446 2.585132 3.747949 4.132292 17 O 4.001542 3.364450 2.676706 3.462448 4.364435 18 H 4.802675 4.280521 3.490411 4.400599 5.236827 19 O 2.059432 2.446623 3.397704 2.709167 2.686203 20 O 2.452790 2.922770 3.892924 3.348275 2.633291 16 17 18 19 20 16 O 0.000000 17 O 1.462695 0.000000 18 H 1.892657 0.973724 0.000000 19 O 4.427450 4.867056 5.804776 0.000000 20 O 5.294995 5.843778 6.771020 1.321220 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 -2.167696 -2.526143 -0.239184 2 6 0 -2.459056 -1.472570 -0.160398 3 1 0 -2.723320 -1.117028 -1.161346 4 1 0 -3.344319 -1.410755 0.482263 5 6 0 -1.314967 -0.651501 0.431586 6 1 0 -1.073035 -1.030489 1.435025 7 6 0 -0.049294 -0.679004 -0.435724 8 1 0 -0.273327 -0.270844 -1.427766 9 1 0 0.224944 -1.732387 -0.576637 10 6 0 1.150259 0.046964 0.182203 11 1 0 1.198449 -0.123374 1.263474 12 6 0 1.266346 1.528299 -0.140053 13 1 0 0.404796 2.061804 0.270189 14 1 0 1.285128 1.685255 -1.224621 15 1 0 2.183186 1.937570 0.294706 16 8 0 -1.726451 0.686924 0.770585 17 8 0 -2.079557 1.387889 -0.463692 18 1 0 -3.011383 1.599981 -0.276997 19 8 0 2.334108 -0.661177 -0.368184 20 8 0 3.439005 -0.376977 0.298191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9635983 0.8489700 0.7189510 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 491.2859764690 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 = 491.2738632171 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-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) = -497.862807470 A.U. after 19 cycles NFock= 19 Conv=0.64D-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 -- -19.36466 -19.32552 -19.32228 -19.31797 -10.36340 Alpha occ. eigenvalues -- -10.35794 -10.30262 -10.29283 -10.28051 -1.28506 Alpha occ. eigenvalues -- -1.22987 -1.03233 -0.98373 -0.88804 -0.85036 Alpha occ. eigenvalues -- -0.80050 -0.71170 -0.69618 -0.62303 -0.61032 Alpha occ. eigenvalues -- -0.59317 -0.58230 -0.57738 -0.54572 -0.53001 Alpha occ. eigenvalues -- -0.51874 -0.49767 -0.48303 -0.47806 -0.47278 Alpha occ. eigenvalues -- -0.44909 -0.44053 -0.43002 -0.40796 -0.36759 Alpha occ. eigenvalues -- -0.36250 -0.36031 Alpha virt. eigenvalues -- 0.02377 0.03425 0.03774 0.04234 0.05139 Alpha virt. eigenvalues -- 0.05702 0.05708 0.06441 0.06613 0.07670 Alpha virt. eigenvalues -- 0.07966 0.08196 0.10447 0.10749 0.11017 Alpha virt. eigenvalues -- 0.11576 0.11720 0.12274 0.12757 0.13201 Alpha virt. eigenvalues -- 0.13663 0.14175 0.14507 0.14848 0.15037 Alpha virt. eigenvalues -- 0.15166 0.16019 0.16261 0.16708 0.17032 Alpha virt. eigenvalues -- 0.17461 0.18581 0.19484 0.19756 0.20751 Alpha virt. eigenvalues -- 0.21057 0.21246 0.21927 0.22412 0.23195 Alpha virt. eigenvalues -- 0.23516 0.23754 0.24171 0.25043 0.25156 Alpha virt. eigenvalues -- 0.25894 0.26197 0.26423 0.26785 0.27205 Alpha virt. eigenvalues -- 0.28282 0.28811 0.29854 0.30002 0.30173 Alpha virt. eigenvalues -- 0.31081 0.31498 0.31679 0.32463 0.33073 Alpha virt. eigenvalues -- 0.33693 0.33853 0.34520 0.34902 0.35570 Alpha virt. eigenvalues -- 0.35870 0.36124 0.36910 0.37344 0.37744 Alpha virt. eigenvalues -- 0.38015 0.38194 0.38744 0.39832 0.39910 Alpha virt. eigenvalues -- 0.40278 0.40870 0.41651 0.41938 0.42372 Alpha virt. eigenvalues -- 0.42610 0.43278 0.43387 0.43662 0.44054 Alpha virt. eigenvalues -- 0.44750 0.45981 0.46170 0.46305 0.47020 Alpha virt. eigenvalues -- 0.47318 0.47660 0.48283 0.49012 0.49700 Alpha virt. eigenvalues -- 0.50367 0.51116 0.51854 0.52047 0.52459 Alpha virt. eigenvalues -- 0.53093 0.53829 0.54256 0.54542 0.55479 Alpha virt. eigenvalues -- 0.56218 0.56656 0.57897 0.57955 0.58693 Alpha virt. eigenvalues -- 0.59113 0.59518 0.59789 0.60562 0.60834 Alpha virt. eigenvalues -- 0.61967 0.63052 0.63249 0.64120 0.64958 Alpha virt. eigenvalues -- 0.65404 0.65826 0.67388 0.68463 0.69470 Alpha virt. eigenvalues -- 0.70040 0.70451 0.71737 0.72122 0.73857 Alpha virt. eigenvalues -- 0.73977 0.74951 0.75178 0.75601 0.76235 Alpha virt. eigenvalues -- 0.76627 0.77585 0.78438 0.79013 0.79361 Alpha virt. eigenvalues -- 0.79886 0.80420 0.80943 0.81634 0.82300 Alpha virt. eigenvalues -- 0.82983 0.83377 0.84016 0.85129 0.85258 Alpha virt. eigenvalues -- 0.86306 0.86601 0.87265 0.87604 0.88206 Alpha virt. eigenvalues -- 0.88833 0.89876 0.90276 0.90538 0.91121 Alpha virt. eigenvalues -- 0.91317 0.92909 0.93144 0.94205 0.94755 Alpha virt. eigenvalues -- 0.95261 0.96005 0.96354 0.96792 0.98118 Alpha virt. eigenvalues -- 0.98345 0.98631 0.99465 1.00407 1.01179 Alpha virt. eigenvalues -- 1.01568 1.02151 1.02973 1.03527 1.03897 Alpha virt. eigenvalues -- 1.04128 1.05326 1.06686 1.07110 1.07507 Alpha virt. eigenvalues -- 1.08078 1.08764 1.09287 1.09694 1.10494 Alpha virt. eigenvalues -- 1.11025 1.11328 1.12886 1.13279 1.13521 Alpha virt. eigenvalues -- 1.14249 1.15039 1.16598 1.17352 1.17543 Alpha virt. eigenvalues -- 1.18424 1.19065 1.19352 1.19828 1.20599 Alpha virt. eigenvalues -- 1.22176 1.23044 1.23897 1.25016 1.25400 Alpha virt. eigenvalues -- 1.26044 1.26672 1.28251 1.28856 1.28964 Alpha virt. eigenvalues -- 1.29829 1.30697 1.31079 1.32235 1.33610 Alpha virt. eigenvalues -- 1.33711 1.34702 1.35665 1.36303 1.37693 Alpha virt. eigenvalues -- 1.38526 1.40031 1.40453 1.41254 1.42349 Alpha virt. eigenvalues -- 1.43005 1.43490 1.43778 1.45350 1.45948 Alpha virt. eigenvalues -- 1.46328 1.47320 1.48716 1.49615 1.50512 Alpha virt. eigenvalues -- 1.51232 1.52231 1.52686 1.53929 1.54805 Alpha virt. eigenvalues -- 1.55229 1.56199 1.56573 1.57199 1.57802 Alpha virt. eigenvalues -- 1.58881 1.59464 1.59765 1.60774 1.61692 Alpha virt. eigenvalues -- 1.62455 1.63091 1.63676 1.64434 1.64574 Alpha virt. eigenvalues -- 1.65113 1.65992 1.66918 1.67964 1.68145 Alpha virt. eigenvalues -- 1.68873 1.69433 1.70371 1.71573 1.71643 Alpha virt. eigenvalues -- 1.73244 1.73701 1.74995 1.75276 1.75650 Alpha virt. eigenvalues -- 1.75923 1.76948 1.77864 1.78946 1.79937 Alpha virt. eigenvalues -- 1.80618 1.81448 1.82308 1.83898 1.84328 Alpha virt. eigenvalues -- 1.84696 1.85649 1.87146 1.87258 1.88844 Alpha virt. eigenvalues -- 1.89578 1.90331 1.91429 1.92985 1.93405 Alpha virt. eigenvalues -- 1.93760 1.94515 1.96099 1.97388 1.99568 Alpha virt. eigenvalues -- 2.00783 2.01453 2.02296 2.03039 2.03733 Alpha virt. eigenvalues -- 2.05182 2.06550 2.07653 2.08449 2.09226 Alpha virt. eigenvalues -- 2.10351 2.10616 2.11442 2.12221 2.13557 Alpha virt. eigenvalues -- 2.14212 2.15802 2.16616 2.16730 2.17864 Alpha virt. eigenvalues -- 2.19417 2.20492 2.22293 2.22933 2.23482 Alpha virt. eigenvalues -- 2.23677 2.25167 2.26735 2.27200 2.28313 Alpha virt. eigenvalues -- 2.28773 2.30408 2.31408 2.33420 2.34459 Alpha virt. eigenvalues -- 2.35524 2.37834 2.38489 2.39530 2.40446 Alpha virt. eigenvalues -- 2.42531 2.43759 2.44223 2.45669 2.46227 Alpha virt. eigenvalues -- 2.48133 2.48658 2.50512 2.51153 2.53654 Alpha virt. eigenvalues -- 2.56474 2.58016 2.58777 2.61556 2.63646 Alpha virt. eigenvalues -- 2.65228 2.66722 2.68218 2.70136 2.73670 Alpha virt. eigenvalues -- 2.73946 2.76572 2.76740 2.78932 2.82094 Alpha virt. eigenvalues -- 2.82823 2.83483 2.85559 2.87365 2.89314 Alpha virt. eigenvalues -- 2.90980 2.91554 2.92889 2.95895 2.96591 Alpha virt. eigenvalues -- 2.99701 3.01838 3.03013 3.04501 3.09593 Alpha virt. eigenvalues -- 3.10689 3.12968 3.16548 3.16784 3.19675 Alpha virt. eigenvalues -- 3.19966 3.21526 3.22322 3.26390 3.27327 Alpha virt. eigenvalues -- 3.28413 3.29058 3.32054 3.33025 3.33820 Alpha virt. eigenvalues -- 3.35398 3.37063 3.39205 3.40823 3.42946 Alpha virt. eigenvalues -- 3.43381 3.44942 3.46849 3.47666 3.48737 Alpha virt. eigenvalues -- 3.49903 3.50589 3.51466 3.52546 3.53618 Alpha virt. eigenvalues -- 3.54376 3.57125 3.58219 3.59616 3.60362 Alpha virt. eigenvalues -- 3.61856 3.62424 3.63152 3.64827 3.68164 Alpha virt. eigenvalues -- 3.68978 3.69808 3.71517 3.71876 3.72564 Alpha virt. eigenvalues -- 3.74109 3.74741 3.75489 3.76868 3.78034 Alpha virt. eigenvalues -- 3.80251 3.80874 3.82700 3.83399 3.85690 Alpha virt. eigenvalues -- 3.87969 3.88405 3.90932 3.93549 3.94338 Alpha virt. eigenvalues -- 3.94940 3.95298 3.97048 3.98390 4.00034 Alpha virt. eigenvalues -- 4.00804 4.02649 4.03132 4.03564 4.04259 Alpha virt. eigenvalues -- 4.05065 4.07829 4.08646 4.08914 4.10688 Alpha virt. eigenvalues -- 4.11259 4.12884 4.13246 4.14836 4.18507 Alpha virt. eigenvalues -- 4.19611 4.21322 4.21959 4.22839 4.26754 Alpha virt. eigenvalues -- 4.28122 4.28443 4.29362 4.32384 4.33904 Alpha virt. eigenvalues -- 4.34270 4.35779 4.37903 4.39772 4.41748 Alpha virt. eigenvalues -- 4.43990 4.45558 4.45653 4.46514 4.47109 Alpha virt. eigenvalues -- 4.50126 4.53208 4.53847 4.55038 4.56236 Alpha virt. eigenvalues -- 4.56711 4.58225 4.59629 4.62018 4.62665 Alpha virt. eigenvalues -- 4.63417 4.64297 4.65943 4.68342 4.69013 Alpha virt. eigenvalues -- 4.71382 4.72102 4.75763 4.76864 4.77233 Alpha virt. eigenvalues -- 4.79165 4.79901 4.83223 4.83793 4.84700 Alpha virt. eigenvalues -- 4.86563 4.90732 4.91431 4.93270 4.94705 Alpha virt. eigenvalues -- 4.95060 4.98384 4.99657 5.01012 5.02233 Alpha virt. eigenvalues -- 5.05031 5.06152 5.07557 5.08446 5.11672 Alpha virt. eigenvalues -- 5.12476 5.14171 5.16049 5.16723 5.17095 Alpha virt. eigenvalues -- 5.18598 5.19686 5.20814 5.22328 5.24533 Alpha virt. eigenvalues -- 5.27480 5.29667 5.30909 5.31499 5.34650 Alpha virt. eigenvalues -- 5.36585 5.37562 5.41703 5.42803 5.43980 Alpha virt. eigenvalues -- 5.48201 5.50782 5.52986 5.54191 5.56026 Alpha virt. eigenvalues -- 5.59671 5.60412 5.62161 5.63769 5.66226 Alpha virt. eigenvalues -- 5.73454 5.79615 5.82544 5.84274 5.86840 Alpha virt. eigenvalues -- 5.87918 5.91271 5.93142 5.93615 5.96045 Alpha virt. eigenvalues -- 5.98415 5.99934 6.02221 6.04247 6.07951 Alpha virt. eigenvalues -- 6.17221 6.19871 6.21653 6.24955 6.26521 Alpha virt. eigenvalues -- 6.29704 6.31786 6.37001 6.37180 6.41592 Alpha virt. eigenvalues -- 6.42390 6.43210 6.48736 6.50955 6.53924 Alpha virt. eigenvalues -- 6.57500 6.57953 6.58931 6.61589 6.63730 Alpha virt. eigenvalues -- 6.66679 6.67686 6.70223 6.72643 6.75073 Alpha virt. eigenvalues -- 6.78067 6.78702 6.79979 6.84193 6.88180 Alpha virt. eigenvalues -- 6.89140 6.93542 6.96079 6.97376 7.00680 Alpha virt. eigenvalues -- 7.01469 7.08515 7.09094 7.11622 7.13440 Alpha virt. eigenvalues -- 7.14913 7.21498 7.23743 7.26283 7.32149 Alpha virt. eigenvalues -- 7.35654 7.45070 7.48447 7.53527 7.70252 Alpha virt. eigenvalues -- 7.79841 7.84553 7.91762 8.11533 8.29040 Alpha virt. eigenvalues -- 8.30920 13.20449 14.67514 14.94241 15.35991 Alpha virt. eigenvalues -- 17.13167 17.28665 17.74435 18.29817 18.94694 Beta occ. eigenvalues -- -19.35580 -19.32552 -19.32228 -19.30103 -10.36342 Beta occ. eigenvalues -- -10.35828 -10.30259 -10.29283 -10.28029 -1.25626 Beta occ. eigenvalues -- -1.22986 -1.03221 -0.95804 -0.88047 -0.84020 Beta occ. eigenvalues -- -0.79989 -0.70822 -0.69281 -0.62053 -0.60092 Beta occ. eigenvalues -- -0.58887 -0.57267 -0.54741 -0.54281 -0.52302 Beta occ. eigenvalues -- -0.49929 -0.49469 -0.48129 -0.47639 -0.46179 Beta occ. eigenvalues -- -0.44353 -0.42984 -0.42558 -0.40713 -0.36521 Beta occ. eigenvalues -- -0.34406 Beta virt. eigenvalues -- -0.02833 0.02377 0.03439 0.03788 0.04256 Beta virt. eigenvalues -- 0.05186 0.05709 0.05740 0.06435 0.06643 Beta virt. eigenvalues -- 0.07694 0.08055 0.08229 0.10452 0.10757 Beta virt. eigenvalues -- 0.11045 0.11594 0.11808 0.12368 0.12809 Beta virt. eigenvalues -- 0.13225 0.13754 0.14235 0.14576 0.14883 Beta virt. eigenvalues -- 0.15171 0.15319 0.16033 0.16288 0.16803 Beta virt. eigenvalues -- 0.17163 0.17483 0.18678 0.19522 0.19823 Beta virt. eigenvalues -- 0.20795 0.21126 0.21568 0.22223 0.22471 Beta virt. eigenvalues -- 0.23275 0.23758 0.23839 0.24280 0.25121 Beta virt. eigenvalues -- 0.25305 0.25921 0.26386 0.26572 0.26881 Beta virt. eigenvalues -- 0.27249 0.28518 0.28867 0.29900 0.30067 Beta virt. eigenvalues -- 0.30294 0.31090 0.31533 0.31832 0.32499 Beta virt. eigenvalues -- 0.33107 0.33730 0.33970 0.34580 0.34920 Beta virt. eigenvalues -- 0.35580 0.35922 0.36134 0.36944 0.37357 Beta virt. eigenvalues -- 0.37781 0.38021 0.38218 0.38748 0.39838 Beta virt. eigenvalues -- 0.39936 0.40317 0.40911 0.41703 0.41985 Beta virt. eigenvalues -- 0.42405 0.42627 0.43297 0.43400 0.43694 Beta virt. eigenvalues -- 0.44068 0.44776 0.46023 0.46208 0.46306 Beta virt. eigenvalues -- 0.47041 0.47317 0.47697 0.48319 0.49080 Beta virt. eigenvalues -- 0.49700 0.50369 0.51163 0.51876 0.52084 Beta virt. eigenvalues -- 0.52487 0.53123 0.53842 0.54293 0.54566 Beta virt. eigenvalues -- 0.55507 0.56275 0.56722 0.57909 0.57968 Beta virt. eigenvalues -- 0.58704 0.59139 0.59624 0.59812 0.60586 Beta virt. eigenvalues -- 0.60849 0.62012 0.63090 0.63266 0.64146 Beta virt. eigenvalues -- 0.65205 0.65452 0.65843 0.67511 0.68526 Beta virt. eigenvalues -- 0.69472 0.70126 0.70500 0.71759 0.72147 Beta virt. eigenvalues -- 0.73930 0.74040 0.74974 0.75255 0.75808 Beta virt. eigenvalues -- 0.76404 0.76642 0.77622 0.78659 0.79226 Beta virt. eigenvalues -- 0.79482 0.79973 0.80535 0.81310 0.81701 Beta virt. eigenvalues -- 0.82351 0.83078 0.83477 0.84142 0.85241 Beta virt. eigenvalues -- 0.85289 0.86355 0.86671 0.87356 0.87664 Beta virt. eigenvalues -- 0.88299 0.88870 0.89976 0.90341 0.90586 Beta virt. eigenvalues -- 0.91149 0.91388 0.92950 0.93270 0.94264 Beta virt. eigenvalues -- 0.94806 0.95313 0.96111 0.96475 0.96830 Beta virt. eigenvalues -- 0.98177 0.98382 0.98692 0.99570 1.00429 Beta virt. eigenvalues -- 1.01257 1.01588 1.02207 1.03033 1.03551 Beta virt. eigenvalues -- 1.03959 1.04224 1.05406 1.06788 1.07237 Beta virt. eigenvalues -- 1.07616 1.08124 1.08860 1.09332 1.09728 Beta virt. eigenvalues -- 1.10538 1.11145 1.11375 1.12948 1.13338 Beta virt. eigenvalues -- 1.13639 1.14366 1.15062 1.16646 1.17391 Beta virt. eigenvalues -- 1.17546 1.18483 1.19093 1.19358 1.19845 Beta virt. eigenvalues -- 1.20666 1.22202 1.23158 1.23963 1.25039 Beta virt. eigenvalues -- 1.25424 1.26105 1.26726 1.28316 1.28893 Beta virt. eigenvalues -- 1.29031 1.29871 1.30727 1.31161 1.32318 Beta virt. eigenvalues -- 1.33639 1.33747 1.34743 1.35725 1.36413 Beta virt. eigenvalues -- 1.37752 1.38559 1.40219 1.40545 1.41323 Beta virt. eigenvalues -- 1.42479 1.43225 1.43650 1.44006 1.45372 Beta virt. eigenvalues -- 1.46127 1.46427 1.47348 1.48763 1.49710 Beta virt. eigenvalues -- 1.50579 1.51447 1.52369 1.52723 1.53975 Beta virt. eigenvalues -- 1.54875 1.55313 1.56254 1.56660 1.57238 Beta virt. eigenvalues -- 1.57841 1.58935 1.59561 1.59843 1.60802 Beta virt. eigenvalues -- 1.61747 1.62636 1.63129 1.63750 1.64506 Beta virt. eigenvalues -- 1.64652 1.65183 1.66043 1.66956 1.68024 Beta virt. eigenvalues -- 1.68182 1.68920 1.69463 1.70439 1.71603 Beta virt. eigenvalues -- 1.71746 1.73310 1.73790 1.75061 1.75348 Beta virt. eigenvalues -- 1.75707 1.76001 1.77015 1.77985 1.79014 Beta virt. eigenvalues -- 1.80081 1.80650 1.81463 1.82355 1.83968 Beta virt. eigenvalues -- 1.84393 1.84748 1.85681 1.87196 1.87451 Beta virt. eigenvalues -- 1.88940 1.89650 1.90430 1.91471 1.93144 Beta virt. eigenvalues -- 1.93529 1.93856 1.94577 1.96279 1.97472 Beta virt. eigenvalues -- 1.99783 2.00868 2.01612 2.02371 2.03261 Beta virt. eigenvalues -- 2.03902 2.05354 2.06746 2.08229 2.08883 Beta virt. eigenvalues -- 2.09420 2.10533 2.11047 2.11673 2.13004 Beta virt. eigenvalues -- 2.14170 2.14428 2.16306 2.16933 2.17510 Beta virt. eigenvalues -- 2.18354 2.19505 2.20988 2.22592 2.23156 Beta virt. eigenvalues -- 2.23741 2.24180 2.25472 2.26935 2.27337 Beta virt. eigenvalues -- 2.28722 2.29035 2.30522 2.31899 2.33630 Beta virt. eigenvalues -- 2.34712 2.35754 2.38045 2.38566 2.39778 Beta virt. eigenvalues -- 2.40689 2.42635 2.43913 2.44494 2.45920 Beta virt. eigenvalues -- 2.46522 2.48646 2.48821 2.50663 2.51385 Beta virt. eigenvalues -- 2.53813 2.56534 2.58202 2.59124 2.61666 Beta virt. eigenvalues -- 2.63869 2.65327 2.67022 2.68784 2.70465 Beta virt. eigenvalues -- 2.73759 2.74283 2.76786 2.76944 2.79067 Beta virt. eigenvalues -- 2.82241 2.82913 2.83722 2.85810 2.87467 Beta virt. eigenvalues -- 2.89636 2.91182 2.91668 2.93158 2.95987 Beta virt. eigenvalues -- 2.96761 2.99906 3.02059 3.03249 3.05038 Beta virt. eigenvalues -- 3.09970 3.10744 3.13152 3.16626 3.17016 Beta virt. eigenvalues -- 3.19774 3.20394 3.21825 3.22436 3.26494 Beta virt. eigenvalues -- 3.27635 3.28684 3.29296 3.32475 3.33319 Beta virt. eigenvalues -- 3.34028 3.35601 3.37295 3.39392 3.40921 Beta virt. eigenvalues -- 3.42992 3.43549 3.45005 3.46943 3.47732 Beta virt. eigenvalues -- 3.48863 3.49992 3.50637 3.51590 3.52586 Beta virt. eigenvalues -- 3.53653 3.54444 3.57141 3.58249 3.59678 Beta virt. eigenvalues -- 3.60392 3.61914 3.62468 3.63205 3.64869 Beta virt. eigenvalues -- 3.68214 3.69013 3.69879 3.71611 3.71949 Beta virt. eigenvalues -- 3.72582 3.74149 3.74789 3.75526 3.76935 Beta virt. eigenvalues -- 3.78064 3.80299 3.80926 3.82779 3.83414 Beta virt. eigenvalues -- 3.85723 3.87995 3.88465 3.90972 3.93677 Beta virt. eigenvalues -- 3.94442 3.95012 3.95380 3.97085 3.98425 Beta virt. eigenvalues -- 4.00076 4.00888 4.02756 4.03203 4.03692 Beta virt. eigenvalues -- 4.04356 4.05108 4.07919 4.08723 4.09005 Beta virt. eigenvalues -- 4.10715 4.11391 4.12942 4.13286 4.14971 Beta virt. eigenvalues -- 4.18607 4.19804 4.21429 4.22071 4.22907 Beta virt. eigenvalues -- 4.26885 4.28250 4.28633 4.29724 4.32513 Beta virt. eigenvalues -- 4.34217 4.35276 4.36343 4.38035 4.40492 Beta virt. eigenvalues -- 4.41874 4.44623 4.45657 4.45762 4.46612 Beta virt. eigenvalues -- 4.47213 4.50561 4.53407 4.54010 4.55481 Beta virt. eigenvalues -- 4.56559 4.57159 4.58561 4.59702 4.62129 Beta virt. eigenvalues -- 4.63090 4.63490 4.64357 4.66126 4.68721 Beta virt. eigenvalues -- 4.69084 4.71502 4.72167 4.75909 4.77207 Beta virt. eigenvalues -- 4.77450 4.79504 4.80142 4.83556 4.84359 Beta virt. eigenvalues -- 4.84789 4.86656 4.90943 4.91532 4.93324 Beta virt. eigenvalues -- 4.94781 4.95227 4.98439 4.99702 5.01048 Beta virt. eigenvalues -- 5.02331 5.05075 5.06198 5.07605 5.08502 Beta virt. eigenvalues -- 5.11701 5.12552 5.14200 5.16160 5.16763 Beta virt. eigenvalues -- 5.17114 5.18662 5.19720 5.20832 5.22378 Beta virt. eigenvalues -- 5.24579 5.27518 5.29710 5.30959 5.31531 Beta virt. eigenvalues -- 5.34682 5.36626 5.37606 5.41727 5.42835 Beta virt. eigenvalues -- 5.44017 5.48282 5.50802 5.53017 5.54233 Beta virt. eigenvalues -- 5.56066 5.59856 5.60488 5.62238 5.63839 Beta virt. eigenvalues -- 5.66330 5.74533 5.79705 5.82582 5.84476 Beta virt. eigenvalues -- 5.87080 5.88178 5.91380 5.93262 5.93884 Beta virt. eigenvalues -- 5.96870 5.98658 6.00592 6.03156 6.05147 Beta virt. eigenvalues -- 6.08122 6.17307 6.22851 6.23953 6.26890 Beta virt. eigenvalues -- 6.29023 6.30978 6.31984 6.37115 6.37541 Beta virt. eigenvalues -- 6.41674 6.42724 6.45258 6.50429 6.51917 Beta virt. eigenvalues -- 6.54024 6.58072 6.59126 6.59866 6.62675 Beta virt. eigenvalues -- 6.64918 6.66955 6.68339 6.71001 6.73036 Beta virt. eigenvalues -- 6.78770 6.79607 6.81158 6.83488 6.84289 Beta virt. eigenvalues -- 6.88274 6.90664 6.95735 6.97243 6.98823 Beta virt. eigenvalues -- 7.01400 7.03120 7.08539 7.09138 7.13419 Beta virt. eigenvalues -- 7.14784 7.17420 7.22499 7.23908 7.29070 Beta virt. eigenvalues -- 7.32227 7.37259 7.47775 7.48813 7.53533 Beta virt. eigenvalues -- 7.70266 7.80823 7.84625 7.92972 8.11548 Beta virt. eigenvalues -- 8.29567 8.31382 13.23414 14.68925 14.94248 Beta virt. eigenvalues -- 15.35999 17.13171 17.28668 17.74438 18.29822 Beta virt. eigenvalues -- 18.94698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381401 0.439831 0.000113 0.000679 -0.030765 -0.001878 2 C 0.439831 6.304618 0.378757 0.417960 -0.212099 -0.198728 3 H 0.000113 0.378757 0.406894 -0.017927 -0.017844 -0.000117 4 H 0.000679 0.417960 -0.017927 0.378785 -0.024502 -0.019862 5 C -0.030765 -0.212099 -0.017844 -0.024502 5.827869 0.195247 6 H -0.001878 -0.198728 -0.000117 -0.019862 0.195247 0.672388 7 C -0.000398 0.125085 -0.031829 0.010904 -0.043610 -0.071063 8 H -0.001025 -0.063775 -0.030428 -0.001802 -0.021257 0.013813 9 H -0.012640 -0.015141 0.004937 0.004608 -0.050103 0.008022 10 C 0.001760 -0.028291 0.009444 0.001201 0.006255 0.025763 11 H 0.001679 0.013068 -0.001042 0.000748 0.049420 -0.049448 12 C -0.000954 0.002353 0.000723 -0.000100 -0.024235 0.007713 13 H -0.000079 -0.001129 0.000252 -0.000079 -0.013279 0.006133 14 H -0.000327 0.000442 0.000615 0.000042 0.004040 0.000797 15 H -0.000084 -0.001151 -0.000154 -0.000069 -0.010477 0.001416 16 O -0.002841 0.067720 0.006622 -0.010392 -0.217246 0.010913 17 O -0.001169 -0.012631 0.019332 0.003586 -0.124023 0.002797 18 H 0.000506 -0.002001 0.000558 -0.001298 0.011494 0.000847 19 O 0.000457 0.000836 -0.000226 0.000132 0.002855 -0.003466 20 O 0.000037 0.000566 -0.000013 0.000022 0.006475 0.000029 7 8 9 10 11 12 1 H -0.000398 -0.001025 -0.012640 0.001760 0.001679 -0.000954 2 C 0.125085 -0.063775 -0.015141 -0.028291 0.013068 0.002353 3 H -0.031829 -0.030428 0.004937 0.009444 -0.001042 0.000723 4 H 0.010904 -0.001802 0.004608 0.001201 0.000748 -0.000100 5 C -0.043610 -0.021257 -0.050103 0.006255 0.049420 -0.024235 6 H -0.071063 0.013813 0.008022 0.025763 -0.049448 0.007713 7 C 5.937179 0.293776 0.320077 -0.194905 -0.038220 0.071389 8 H 0.293776 0.720415 -0.101922 -0.023898 0.037398 -0.059525 9 H 0.320077 -0.101922 0.733807 -0.165727 -0.014957 0.005615 10 C -0.194905 -0.023898 -0.165727 6.152298 0.294243 -0.160295 11 H -0.038220 0.037398 -0.014957 0.294243 0.635398 -0.148021 12 C 0.071389 -0.059525 0.005615 -0.160295 -0.148021 6.016153 13 H -0.000956 0.001489 0.001720 0.053182 0.005719 0.310238 14 H 0.008796 -0.019279 0.000326 -0.058124 -0.017099 0.417784 15 H -0.004436 -0.004561 -0.000433 -0.047673 -0.040759 0.471215 16 O 0.007637 0.009181 -0.017201 -0.019499 0.001585 0.001623 17 O -0.052815 -0.029708 0.024720 0.044405 0.000249 0.000696 18 H 0.019641 0.004521 -0.001439 -0.008712 -0.000259 0.001559 19 O -0.011291 -0.016487 0.035752 -0.151327 -0.026137 0.093228 20 O -0.035751 0.001616 -0.007032 -0.111781 0.061406 0.021977 13 14 15 16 17 18 1 H -0.000079 -0.000327 -0.000084 -0.002841 -0.001169 0.000506 2 C -0.001129 0.000442 -0.001151 0.067720 -0.012631 -0.002001 3 H 0.000252 0.000615 -0.000154 0.006622 0.019332 0.000558 4 H -0.000079 0.000042 -0.000069 -0.010392 0.003586 -0.001298 5 C -0.013279 0.004040 -0.010477 -0.217246 -0.124023 0.011494 6 H 0.006133 0.000797 0.001416 0.010913 0.002797 0.000847 7 C -0.000956 0.008796 -0.004436 0.007637 -0.052815 0.019641 8 H 0.001489 -0.019279 -0.004561 0.009181 -0.029708 0.004521 9 H 0.001720 0.000326 -0.000433 -0.017201 0.024720 -0.001439 10 C 0.053182 -0.058124 -0.047673 -0.019499 0.044405 -0.008712 11 H 0.005719 -0.017099 -0.040759 0.001585 0.000249 -0.000259 12 C 0.310238 0.417784 0.471215 0.001623 0.000696 0.001559 13 H 0.344047 -0.002965 -0.024213 -0.003842 -0.002640 -0.001634 14 H -0.002965 0.374512 0.012507 0.000618 -0.002129 0.000010 15 H -0.024213 0.012507 0.380424 0.000616 0.003511 -0.000212 16 O -0.003842 0.000618 0.000616 8.799979 -0.133541 0.011366 17 O -0.002640 -0.002129 0.003511 -0.133541 8.418090 0.133655 18 H -0.001634 0.000010 -0.000212 0.011366 0.133655 0.687452 19 O -0.003880 0.022013 0.008175 0.002062 -0.002454 0.000181 20 O -0.001057 0.004496 -0.002347 0.000579 -0.000509 0.000016 19 20 1 H 0.000457 0.000037 2 C 0.000836 0.000566 3 H -0.000226 -0.000013 4 H 0.000132 0.000022 5 C 0.002855 0.006475 6 H -0.003466 0.000029 7 C -0.011291 -0.035751 8 H -0.016487 0.001616 9 H 0.035752 -0.007032 10 C -0.151327 -0.111781 11 H -0.026137 0.061406 12 C 0.093228 0.021977 13 H -0.003880 -0.001057 14 H 0.022013 0.004496 15 H 0.008175 -0.002347 16 O 0.002062 0.000579 17 O -0.002454 -0.000509 18 H 0.000181 0.000016 19 O 8.524494 -0.234853 20 O -0.234853 8.678461 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006033 0.002813 0.001078 -0.001769 -0.000101 0.000452 2 C 0.002813 0.000297 0.001572 -0.000061 0.001955 0.001085 3 H 0.001078 0.001572 0.000211 -0.000464 -0.001394 0.000245 4 H -0.001769 -0.000061 -0.000464 0.000947 0.000232 -0.000826 5 C -0.000101 0.001955 -0.001394 0.000232 -0.001648 -0.003102 6 H 0.000452 0.001085 0.000245 -0.000826 -0.003102 0.002705 7 C -0.002780 0.007342 -0.000026 0.001063 0.002410 0.001231 8 H -0.004611 -0.011972 -0.000671 0.000280 0.003746 0.001049 9 H 0.001833 0.000908 0.000075 -0.000017 0.003178 0.000361 10 C -0.002685 -0.004227 -0.000018 0.000188 -0.007311 -0.001360 11 H -0.000256 -0.001896 0.000112 -0.000068 -0.002681 -0.000753 12 C 0.000169 0.001640 -0.000338 0.000081 0.001375 -0.001141 13 H 0.000094 0.000232 0.000037 -0.000014 -0.000741 0.000289 14 H -0.000009 0.000027 -0.000051 -0.000001 0.000171 -0.000085 15 H -0.000015 0.000180 -0.000031 0.000017 0.001134 -0.000137 16 O -0.000870 -0.001163 -0.000331 0.000441 0.000872 -0.000344 17 O 0.000146 0.000811 0.000043 -0.000078 -0.000256 -0.000125 18 H 0.000029 0.000008 0.000027 -0.000036 -0.000074 0.000027 19 O 0.000566 0.000789 0.000020 0.000034 0.002470 0.000388 20 O -0.000110 -0.000292 0.000000 -0.000029 -0.000964 0.000262 7 8 9 10 11 12 1 H -0.002780 -0.004611 0.001833 -0.002685 -0.000256 0.000169 2 C 0.007342 -0.011972 0.000908 -0.004227 -0.001896 0.001640 3 H -0.000026 -0.000671 0.000075 -0.000018 0.000112 -0.000338 4 H 0.001063 0.000280 -0.000017 0.000188 -0.000068 0.000081 5 C 0.002410 0.003746 0.003178 -0.007311 -0.002681 0.001375 6 H 0.001231 0.001049 0.000361 -0.001360 -0.000753 -0.001141 7 C 0.036419 -0.008855 -0.001408 -0.024865 -0.004754 -0.013665 8 H -0.008855 0.025713 -0.007022 -0.005742 -0.001070 0.006549 9 H -0.001408 -0.007022 0.001088 -0.000165 0.000161 0.001279 10 C -0.024865 -0.005742 -0.000165 -0.008103 -0.000843 0.030619 11 H -0.004754 -0.001070 0.000161 -0.000843 0.015550 0.007092 12 C -0.013665 0.006549 0.001279 0.030619 0.007092 -0.006388 13 H 0.001953 -0.002581 -0.000036 -0.005958 -0.004815 0.009258 14 H 0.000073 0.003078 0.000071 0.002102 0.002646 -0.006412 15 H -0.003869 0.000981 0.000024 0.012055 0.003753 -0.008306 16 O -0.001825 0.002877 -0.000491 0.000290 0.001151 -0.000676 17 O 0.000047 -0.000631 0.000081 -0.000165 0.000076 0.000197 18 H 0.000033 -0.000010 0.000003 0.000020 -0.000020 -0.000019 19 O 0.032459 -0.000790 -0.002570 -0.007211 -0.013052 -0.019139 20 O -0.010046 0.000159 0.000815 0.004929 0.005335 0.004492 13 14 15 16 17 18 1 H 0.000094 -0.000009 -0.000015 -0.000870 0.000146 0.000029 2 C 0.000232 0.000027 0.000180 -0.001163 0.000811 0.000008 3 H 0.000037 -0.000051 -0.000031 -0.000331 0.000043 0.000027 4 H -0.000014 -0.000001 0.000017 0.000441 -0.000078 -0.000036 5 C -0.000741 0.000171 0.001134 0.000872 -0.000256 -0.000074 6 H 0.000289 -0.000085 -0.000137 -0.000344 -0.000125 0.000027 7 C 0.001953 0.000073 -0.003869 -0.001825 0.000047 0.000033 8 H -0.002581 0.003078 0.000981 0.002877 -0.000631 -0.000010 9 H -0.000036 0.000071 0.000024 -0.000491 0.000081 0.000003 10 C -0.005958 0.002102 0.012055 0.000290 -0.000165 0.000020 11 H -0.004815 0.002646 0.003753 0.001151 0.000076 -0.000020 12 C 0.009258 -0.006412 -0.008306 -0.000676 0.000197 -0.000019 13 H -0.004028 0.000850 0.004596 -0.000252 0.000064 -0.000003 14 H 0.000850 0.000323 -0.002185 0.000048 0.000045 0.000001 15 H 0.004596 -0.002185 -0.008107 -0.000119 -0.000011 0.000005 16 O -0.000252 0.000048 -0.000119 0.000456 -0.000210 0.000002 17 O 0.000064 0.000045 -0.000011 -0.000210 -0.000027 -0.000014 18 H -0.000003 0.000001 0.000005 0.000002 -0.000014 0.000030 19 O 0.000018 0.002962 -0.006157 -0.000263 0.000060 0.000005 20 O 0.001336 -0.003414 0.003019 0.000100 0.000019 -0.000001 19 20 1 H 0.000566 -0.000110 2 C 0.000789 -0.000292 3 H 0.000020 0.000000 4 H 0.000034 -0.000029 5 C 0.002470 -0.000964 6 H 0.000388 0.000262 7 C 0.032459 -0.010046 8 H -0.000790 0.000159 9 H -0.002570 0.000815 10 C -0.007211 0.004929 11 H -0.013052 0.005335 12 C -0.019139 0.004492 13 H 0.000018 0.001336 14 H 0.002962 -0.003414 15 H -0.006157 0.003019 16 O -0.000263 0.000100 17 O 0.000060 0.000019 18 H 0.000005 -0.000001 19 O 0.455001 -0.157717 20 O -0.157717 0.864040 Mulliken charges and spin densities: 1 2 1 H 0.225697 0.000009 2 C -1.216291 0.000048 3 H 0.271333 0.000098 4 H 0.257364 -0.000079 5 C 0.685786 -0.000726 6 H 0.398685 0.000220 7 C -0.309208 0.010938 8 H 0.291458 0.000477 9 H 0.247011 -0.001831 10 C 0.381682 -0.018452 11 H 0.235028 0.005670 12 C -1.029137 0.006666 13 H 0.332974 0.000304 14 H 0.252925 0.000239 15 H 0.258705 -0.003171 16 O -0.515938 -0.000305 17 O -0.289421 0.000075 18 H 0.143750 0.000015 19 O -0.240066 0.287874 20 O -0.382337 0.711931 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.461897 0.000076 5 C 1.084471 -0.000506 7 C 0.229261 0.009584 10 C 0.616710 -0.012782 12 C -0.184533 0.004038 16 O -0.515938 -0.000305 17 O -0.145671 0.000090 19 O -0.240066 0.287874 20 O -0.382337 0.711931 Electronic spatial extent (au): = 1575.2986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1884 Y= -0.3700 Z= 0.0139 Tot= 4.2047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5527 YY= -52.9636 ZZ= -54.8841 XY= 2.3426 XZ= 0.9187 YZ= -1.4626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7526 YY= 2.8365 ZZ= 0.9161 XY= 2.3426 XZ= 0.9187 YZ= -1.4626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -70.6014 YYY= 2.9989 ZZZ= 0.5998 XYY= -4.8404 XXY= 21.6945 XXZ= -3.0071 XZZ= 2.6411 YZZ= -0.2101 YYZ= 0.8932 XYZ= 0.9236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1392.8643 YYYY= -425.6708 ZZZZ= -138.0098 XXXY= -48.2461 XXXZ= 3.0503 YYYX= -34.1536 YYYZ= 0.9338 ZZZX= 1.2087 ZZZY= -5.8530 XXYY= -273.7616 XXZZ= -254.4617 YYZZ= -97.5105 XXYZ= -9.6261 YYXZ= 1.7571 ZZXY= -5.6699 N-N= 4.912738632171D+02 E-N=-2.149402849232D+03 KE= 4.946859092881D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00042 -0.00015 -0.00014 2 C(13) 0.00001 0.00848 0.00302 0.00283 3 H(1) 0.00000 -0.00645 -0.00230 -0.00215 4 H(1) -0.00002 -0.07897 -0.02818 -0.02634 5 C(13) -0.00049 -0.55330 -0.19743 -0.18456 6 H(1) 0.00008 0.34006 0.12134 0.11343 7 C(13) 0.00045 0.51045 0.18214 0.17027 8 H(1) -0.00001 -0.02298 -0.00820 -0.00767 9 H(1) -0.00017 -0.76223 -0.27198 -0.25425 10 C(13) -0.00972 -10.92613 -3.89871 -3.64456 11 H(1) 0.00293 13.09124 4.67128 4.36677 12 C(13) 0.00426 4.78895 1.70881 1.59742 13 H(1) -0.00021 -0.94413 -0.33689 -0.31493 14 H(1) -0.00020 -0.88845 -0.31702 -0.29636 15 H(1) -0.00023 -1.04294 -0.37215 -0.34789 16 O(17) -0.00002 0.01466 0.00523 0.00489 17 O(17) -0.00002 0.01079 0.00385 0.00360 18 H(1) 0.00000 -0.00222 -0.00079 -0.00074 19 O(17) 0.04027 -24.41055 -8.71029 -8.14248 20 O(17) 0.03818 -23.14504 -8.25873 -7.72035 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001371 -0.000524 -0.000846 2 Atom 0.001613 -0.000788 -0.000824 3 Atom 0.001352 -0.000694 -0.000658 4 Atom 0.001055 -0.000516 -0.000539 5 Atom 0.002867 -0.001287 -0.001580 6 Atom 0.002833 -0.001681 -0.001152 7 Atom 0.010779 -0.005557 -0.005222 8 Atom 0.005169 -0.003270 -0.001898 9 Atom 0.008082 -0.002823 -0.005259 10 Atom 0.011981 -0.002392 -0.009589 11 Atom 0.009529 -0.008466 -0.001063 12 Atom -0.006871 0.021909 -0.015038 13 Atom 0.002107 0.001235 -0.003342 14 Atom -0.001288 0.003161 -0.001872 15 Atom -0.002394 0.010124 -0.007729 16 Atom 0.001827 -0.000856 -0.000971 17 Atom 0.001489 -0.000583 -0.000905 18 Atom 0.000944 -0.000384 -0.000560 19 Atom -0.720902 0.625251 0.095651 20 Atom -1.381349 1.220500 0.160849 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000881 0.000100 0.000025 2 Atom 0.000393 0.000039 0.000002 3 Atom 0.000226 0.000407 0.000038 4 Atom 0.000230 -0.000120 -0.000026 5 Atom 0.000042 0.000238 -0.000006 6 Atom 0.000546 -0.001613 -0.000170 7 Atom -0.001022 0.002118 -0.000712 8 Atom -0.000730 0.003556 -0.000376 9 Atom 0.006052 0.002704 0.000976 10 Atom -0.007459 -0.002863 0.002961 11 Atom -0.004376 -0.011987 0.004387 12 Atom -0.002679 0.000742 0.001793 13 Atom -0.004279 -0.001063 0.000886 14 Atom -0.005486 0.002835 -0.004591 15 Atom -0.007636 0.000323 0.002267 16 Atom -0.000959 -0.000704 0.000259 17 Atom -0.000895 0.000190 -0.000029 18 Atom -0.000518 0.000065 -0.000020 19 Atom 0.308338 -0.309491 -1.149380 20 Atom 0.620655 -0.505063 -2.129261 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.468 -0.167 -0.156 -0.3442 0.8275 0.4435 1 H(1) Bbb -0.0008 -0.450 -0.161 -0.150 0.1290 -0.4262 0.8954 Bcc 0.0017 0.918 0.328 0.306 0.9300 0.3654 0.0399 Baa -0.0009 -0.114 -0.041 -0.038 -0.1580 0.9769 0.1442 2 C(13) Bbb -0.0008 -0.111 -0.039 -0.037 0.0075 -0.1449 0.9894 Bcc 0.0017 0.225 0.080 0.075 0.9874 0.1574 0.0156 Baa -0.0007 -0.394 -0.141 -0.131 -0.2118 0.2637 0.9411 3 H(1) Bbb -0.0007 -0.383 -0.137 -0.128 -0.0498 0.9588 -0.2798 Bcc 0.0015 0.777 0.277 0.259 0.9760 0.1061 0.1900 Baa -0.0006 -0.297 -0.106 -0.099 -0.0497 0.7140 0.6984 4 H(1) Bbb -0.0005 -0.288 -0.103 -0.096 0.1522 -0.6856 0.7118 Bcc 0.0011 0.586 0.209 0.195 0.9871 0.1417 -0.0746 Baa -0.0016 -0.214 -0.076 -0.071 -0.0536 0.0254 0.9982 5 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 -0.0086 0.9996 -0.0259 Bcc 0.0029 0.386 0.138 0.129 0.9985 0.0100 0.0534 Baa -0.0018 -0.938 -0.335 -0.313 -0.2667 0.8385 -0.4752 6 H(1) Bbb -0.0017 -0.912 -0.325 -0.304 0.2254 0.5336 0.8151 Bcc 0.0035 1.850 0.660 0.617 0.9370 0.1103 -0.3313 Baa -0.0061 -0.824 -0.294 -0.275 -0.0384 0.7448 0.6661 7 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 -0.1417 -0.6640 0.7342 Bcc 0.0111 1.493 0.533 0.498 0.9892 -0.0662 0.1310 Baa -0.0034 -1.829 -0.653 -0.610 -0.2639 0.5940 0.7600 8 H(1) Bbb -0.0033 -1.754 -0.626 -0.585 0.2898 0.8003 -0.5249 Bcc 0.0067 3.583 1.279 1.195 0.9200 -0.0817 0.3834 Baa -0.0059 -3.134 -1.118 -1.045 -0.3367 0.3943 0.8551 9 H(1) Bbb -0.0054 -2.881 -1.028 -0.961 -0.2735 0.8280 -0.4895 Bcc 0.0113 6.015 2.146 2.006 0.9010 0.3987 0.1709 Baa -0.0107 -1.430 -0.510 -0.477 0.0112 -0.3284 0.9445 10 C(13) Bbb -0.0051 -0.680 -0.243 -0.227 0.4240 0.8570 0.2929 Bcc 0.0157 2.110 0.753 0.704 0.9056 -0.3972 -0.1489 Baa -0.0107 -5.703 -2.035 -1.902 -0.1652 0.8035 -0.5719 11 H(1) Bbb -0.0080 -4.271 -1.524 -1.425 0.5597 0.5538 0.6165 Bcc 0.0187 9.974 3.559 3.327 0.8121 -0.2182 -0.5412 Baa -0.0152 -2.042 -0.729 -0.681 -0.1061 -0.0556 0.9928 12 C(13) Bbb -0.0070 -0.942 -0.336 -0.314 0.9902 0.0849 0.1105 Bcc 0.0222 2.984 1.065 0.995 -0.0904 0.9948 0.0461 Baa -0.0035 -1.892 -0.675 -0.631 0.1466 -0.0518 0.9878 13 H(1) Bbb -0.0026 -1.401 -0.500 -0.467 0.6621 0.7471 -0.0590 Bcc 0.0062 3.294 1.175 1.099 0.7350 -0.6627 -0.1438 Baa -0.0050 -2.692 -0.961 -0.898 0.7193 0.6365 0.2783 14 H(1) Bbb -0.0044 -2.338 -0.834 -0.780 -0.4835 0.1709 0.8585 Bcc 0.0094 5.031 1.795 1.678 -0.4989 0.7521 -0.4307 Baa -0.0085 -4.549 -1.623 -1.517 -0.3712 -0.2603 0.8913 15 H(1) Bbb -0.0054 -2.871 -1.024 -0.958 0.8276 0.3426 0.4447 Bcc 0.0139 7.420 2.648 2.475 -0.4211 0.9027 0.0883 Baa -0.0012 0.086 0.031 0.029 0.1265 0.8138 -0.5672 16 O(17) Bbb -0.0011 0.081 0.029 0.027 0.3514 0.4980 0.7928 Bcc 0.0023 -0.167 -0.060 -0.056 0.9277 -0.2996 -0.2230 Baa -0.0010 0.069 0.025 0.023 -0.2892 -0.6386 0.7131 17 O(17) Bbb -0.0009 0.064 0.023 0.021 0.2037 0.6868 0.6977 Bcc 0.0018 -0.133 -0.047 -0.044 0.9353 -0.3470 0.0686 Baa -0.0006 -0.301 -0.107 -0.100 -0.2365 -0.5918 0.7706 18 H(1) Bbb -0.0006 -0.299 -0.107 -0.100 0.2263 0.7378 0.6360 Bcc 0.0011 0.600 0.214 0.200 0.9449 -0.3248 0.0406 Baa -0.8603 62.252 22.213 20.765 0.6313 0.3883 0.6713 19 O(17) Bbb -0.7601 55.000 19.625 18.346 0.7538 -0.5108 -0.4134 Bcc 1.6204 -117.252 -41.839 -39.111 0.1823 0.7670 -0.6152 Baa -1.5342 111.014 39.613 37.030 0.8790 0.1514 0.4521 20 O(17) Bbb -1.4957 108.231 38.620 36.102 -0.4421 0.6138 0.6541 Bcc 3.0300 -219.246 -78.232 -73.133 0.1785 0.7748 -0.6064 --------------------------------------------------------------------------------- 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 0.000499633 0.004044309 -0.000413238 2 6 -0.000737538 0.000432048 -0.000347942 3 1 -0.001370840 -0.000694005 -0.003383208 4 1 -0.003523700 0.000126895 0.002194747 5 6 0.001046856 0.005011056 -0.000919811 6 1 0.000482699 0.000743082 0.003589858 7 6 0.000503869 0.000335437 -0.001022418 8 1 -0.000521011 -0.000854594 -0.003234083 9 1 0.001000952 0.003731685 -0.000857343 10 6 -0.004730131 -0.002288223 0.002560829 11 1 0.000798400 0.000698377 0.003076275 12 6 0.000343620 -0.001279737 0.000057764 13 1 -0.002521300 -0.002187934 0.001128352 14 1 0.000281299 -0.001178917 -0.003709433 15 1 0.003209987 -0.001822220 0.001281293 16 8 0.001514517 0.000155882 0.016204657 17 8 0.006315089 -0.006035806 -0.016051253 18 1 -0.011106935 -0.003179973 0.002114693 19 8 -0.009999187 0.007715841 -0.012121350 20 8 0.018513721 -0.003473204 0.009851612 ------------------------------------------------------------------- Cartesian Forces: Max 0.018513721 RMS 0.005326826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021197914 RMS 0.003917820 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 --- 0.00309 0.00339 0.00401 0.00465 0.00496 Eigenvalues --- 0.00564 0.01153 0.03359 0.03665 0.03718 Eigenvalues --- 0.04598 0.04812 0.04922 0.05565 0.05688 Eigenvalues --- 0.05731 0.05820 0.07706 0.08061 0.08544 Eigenvalues --- 0.12375 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17009 0.17661 Eigenvalues --- 0.19190 0.20539 0.21962 0.25000 0.25000 Eigenvalues --- 0.29005 0.29217 0.29647 0.30326 0.33730 Eigenvalues --- 0.33951 0.33978 0.34125 0.34134 0.34143 Eigenvalues --- 0.34164 0.34166 0.34287 0.34340 0.34440 Eigenvalues --- 0.36629 0.39489 0.52623 0.61628 RFO step: Lambda=-3.78185357D-03 EMin= 3.08626281D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04380409 RMS(Int)= 0.00103531 Iteration 2 RMS(Cart)= 0.00093037 RMS(Int)= 0.00001769 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07105 -0.00405 0.00000 -0.01174 -0.01174 2.05931 R2 2.06849 -0.00365 0.00000 -0.01053 -0.01053 2.05796 R3 2.07054 -0.00413 0.00000 -0.01195 -0.01195 2.05860 R4 2.88673 -0.00670 0.00000 -0.02232 -0.02232 2.86441 R5 2.07788 -0.00364 0.00000 -0.01067 -0.01067 2.06722 R6 2.89992 -0.00735 0.00000 -0.02503 -0.02503 2.87489 R7 2.72253 -0.00989 0.00000 -0.02480 -0.02480 2.69773 R8 2.07090 -0.00335 0.00000 -0.00971 -0.00971 2.06118 R9 2.07412 -0.00394 0.00000 -0.01148 -0.01148 2.06264 R10 2.89553 -0.00728 0.00000 -0.02460 -0.02460 2.87093 R11 2.07051 -0.00318 0.00000 -0.00920 -0.00920 2.06131 R12 2.87318 -0.00667 0.00000 -0.02171 -0.02171 2.85147 R13 2.80667 -0.00965 0.00000 -0.02809 -0.02809 2.77857 R14 2.06594 -0.00348 0.00000 -0.00999 -0.00999 2.05595 R15 2.07119 -0.00384 0.00000 -0.01114 -0.01114 2.06005 R16 2.06760 -0.00388 0.00000 -0.01118 -0.01118 2.05642 R17 2.76409 -0.01733 0.00000 -0.04683 -0.04683 2.71726 R18 1.84007 -0.01173 0.00000 -0.02213 -0.02213 1.81794 R19 2.49674 -0.02120 0.00000 -0.03419 -0.03419 2.46256 A1 1.88673 0.00064 0.00000 0.00324 0.00322 1.88995 A2 1.88725 0.00059 0.00000 0.00464 0.00464 1.89189 A3 1.92352 -0.00060 0.00000 -0.00349 -0.00349 1.92003 A4 1.89966 0.00056 0.00000 0.00316 0.00315 1.90281 A5 1.93971 -0.00081 0.00000 -0.00545 -0.00546 1.93425 A6 1.92569 -0.00033 0.00000 -0.00165 -0.00166 1.92404 A7 1.91047 0.00031 0.00000 0.00513 0.00514 1.91561 A8 1.97040 -0.00072 0.00000 -0.00760 -0.00765 1.96275 A9 1.95693 0.00014 0.00000 -0.00334 -0.00342 1.95351 A10 1.90511 0.00022 0.00000 0.00354 0.00357 1.90868 A11 1.73991 0.00037 0.00000 0.01030 0.01031 1.75022 A12 1.96623 -0.00015 0.00000 -0.00515 -0.00522 1.96101 A13 1.91383 0.00036 0.00000 -0.00245 -0.00250 1.91133 A14 1.87113 0.00059 0.00000 0.00439 0.00441 1.87554 A15 1.99245 -0.00185 0.00000 -0.01003 -0.01006 1.98240 A16 1.86744 -0.00006 0.00000 0.00559 0.00559 1.87303 A17 1.92693 0.00048 0.00000 -0.00111 -0.00116 1.92577 A18 1.88692 0.00060 0.00000 0.00494 0.00495 1.89187 A19 1.93773 0.00030 0.00000 -0.00067 -0.00071 1.93703 A20 2.02185 -0.00147 0.00000 -0.00991 -0.00992 2.01192 A21 1.82210 0.00063 0.00000 0.00336 0.00336 1.82546 A22 1.93615 0.00038 0.00000 -0.00018 -0.00022 1.93593 A23 1.83022 0.00007 0.00000 0.00800 0.00799 1.83821 A24 1.90195 0.00026 0.00000 0.00158 0.00159 1.90353 A25 1.91320 -0.00062 0.00000 -0.00423 -0.00423 1.90896 A26 1.92897 -0.00073 0.00000 -0.00445 -0.00446 1.92452 A27 1.92219 -0.00033 0.00000 -0.00155 -0.00155 1.92064 A28 1.89120 0.00057 0.00000 0.00264 0.00262 1.89382 A29 1.90574 0.00049 0.00000 0.00304 0.00303 1.90878 A30 1.90210 0.00065 0.00000 0.00475 0.00475 1.90685 A31 1.89189 -0.00323 0.00000 -0.01272 -0.01272 1.87916 A32 1.74529 -0.00072 0.00000 -0.00437 -0.00437 1.74092 A33 1.95747 -0.00393 0.00000 -0.01547 -0.01547 1.94200 D1 -1.05121 0.00013 0.00000 0.00183 0.00184 -1.04937 D2 1.07466 0.00015 0.00000 0.00488 0.00487 1.07954 D3 -2.96506 -0.00055 0.00000 -0.01163 -0.01162 -2.97667 D4 3.14071 0.00024 0.00000 0.00359 0.00359 -3.13888 D5 -1.01660 0.00026 0.00000 0.00664 0.00663 -1.00997 D6 1.22687 -0.00045 0.00000 -0.00987 -0.00986 1.21700 D7 1.03176 0.00029 0.00000 0.00434 0.00434 1.03610 D8 -3.12556 0.00031 0.00000 0.00739 0.00738 -3.11818 D9 -0.88209 -0.00040 0.00000 -0.00913 -0.00912 -0.89121 D10 1.04611 0.00002 0.00000 -0.00982 -0.00982 1.03629 D11 -0.97534 -0.00041 0.00000 -0.01756 -0.01755 -0.99289 D12 -3.06467 -0.00043 0.00000 -0.02066 -0.02063 -3.08530 D13 -3.10819 0.00009 0.00000 -0.00586 -0.00587 -3.11406 D14 1.15355 -0.00035 0.00000 -0.01360 -0.01360 1.13995 D15 -0.93579 -0.00037 0.00000 -0.01670 -0.01668 -0.95247 D16 -1.19253 0.00058 0.00000 0.00585 0.00582 -1.18671 D17 3.06921 0.00015 0.00000 -0.00189 -0.00191 3.06730 D18 0.97987 0.00013 0.00000 -0.00499 -0.00499 0.97488 D19 -1.13748 0.00035 0.00000 -0.00281 -0.00281 -1.14029 D20 3.12567 -0.00025 0.00000 -0.01290 -0.01290 3.11277 D21 1.10819 -0.00065 0.00000 -0.02058 -0.02057 1.08762 D22 0.67384 -0.00005 0.00000 0.01230 0.01230 0.68614 D23 -1.55484 0.00041 0.00000 0.02168 0.02166 -1.53318 D24 2.63704 0.00049 0.00000 0.02301 0.02301 2.66004 D25 2.83924 -0.00059 0.00000 0.00061 0.00062 2.83986 D26 0.61055 -0.00013 0.00000 0.00999 0.00999 0.62054 D27 -1.48075 -0.00005 0.00000 0.01133 0.01133 -1.46942 D28 -1.40659 -0.00005 0.00000 0.00959 0.00960 -1.39698 D29 2.64791 0.00041 0.00000 0.01897 0.01897 2.66688 D30 0.55660 0.00049 0.00000 0.02031 0.02032 0.57692 D31 1.10498 -0.00023 0.00000 -0.00319 -0.00318 1.10180 D32 -0.97841 -0.00009 0.00000 -0.00102 -0.00102 -0.97943 D33 -3.08108 -0.00022 0.00000 -0.00307 -0.00307 -3.08414 D34 -1.12449 0.00027 0.00000 0.00642 0.00642 -1.11807 D35 3.07531 0.00040 0.00000 0.00858 0.00858 3.08389 D36 0.97264 0.00028 0.00000 0.00654 0.00653 0.97917 D37 -3.13088 -0.00017 0.00000 -0.00405 -0.00405 -3.13492 D38 1.06892 -0.00004 0.00000 -0.00189 -0.00189 1.06703 D39 -1.03375 -0.00017 0.00000 -0.00394 -0.00393 -1.03768 D40 -2.87860 -0.00076 0.00000 -0.01910 -0.01911 -2.89771 D41 -0.83952 -0.00013 0.00000 -0.01504 -0.01503 -0.85455 D42 1.23436 0.00048 0.00000 -0.01016 -0.01016 1.22421 D43 2.09286 -0.00094 0.00000 -0.11168 -0.11168 1.98118 Item Value Threshold Converged? Maximum Force 0.021198 0.000450 NO RMS Force 0.003918 0.000300 NO Maximum Displacement 0.183772 0.001800 NO RMS Displacement 0.044080 0.001200 NO Predicted change in Energy=-1.943221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.170036 -2.485543 0.241214 2 6 0 2.446209 -1.434788 0.156468 3 1 0 2.695920 -1.065900 1.150219 4 1 0 3.326339 -1.360981 -0.481210 5 6 0 1.298992 -0.643421 -0.439545 6 1 0 1.061109 -1.029709 -1.434966 7 6 0 0.050835 -0.685394 0.429237 8 1 0 0.278286 -0.274706 1.413765 9 1 0 -0.216059 -1.734548 0.568602 10 6 0 -1.139219 0.035042 -0.181343 11 1 0 -1.192096 -0.139982 -1.256706 12 6 0 -1.229081 1.508820 0.129741 13 1 0 -0.365365 2.019741 -0.290519 14 1 0 -1.234053 1.667485 1.208253 15 1 0 -2.138525 1.925640 -0.298487 16 8 0 1.686206 0.690387 -0.769699 17 8 0 2.002481 1.369467 0.457661 18 1 0 2.946816 1.502733 0.331396 19 8 0 -2.313858 -0.647113 0.381543 20 8 0 -3.398789 -0.334792 -0.269245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089742 0.000000 3 H 1.765851 1.089025 0.000000 4 H 1.767363 1.089362 1.773714 0.000000 5 C 2.148386 1.515783 2.158065 2.150991 0.000000 6 H 2.481683 2.148314 3.058937 2.480052 1.093924 7 C 2.786916 2.524640 2.767864 3.466159 1.521328 8 H 3.137099 2.761607 2.557420 3.749873 2.147684 9 H 2.522821 2.710605 3.043844 3.713521 2.121862 10 C 4.181276 3.889705 4.206354 4.688284 2.543984 11 H 4.364557 4.112280 4.665542 4.744312 2.669593 12 C 5.246080 4.708853 4.803768 5.418567 3.368588 13 H 5.196978 4.476440 4.579123 5.009423 3.143998 14 H 5.456246 4.926934 4.787426 5.729142 3.804187 15 H 6.189790 5.702564 5.866848 6.379655 4.293774 16 O 3.367872 2.439622 2.791084 2.642228 1.427579 17 O 3.864715 2.855075 2.625167 3.176385 2.313351 18 H 4.064218 2.985002 2.707636 3.000870 2.813477 19 O 4.848177 4.830043 5.085677 5.750284 3.704981 20 O 5.991503 5.962820 6.300387 6.806272 4.710987 6 7 8 9 10 6 H 0.000000 7 C 2.148130 0.000000 8 H 3.049281 1.090731 0.000000 9 H 2.478355 1.091503 1.757787 0.000000 10 C 2.747128 1.519232 2.156301 2.132156 0.000000 11 H 2.429059 2.164430 3.051490 2.612861 1.090796 12 C 3.759975 2.557823 2.664927 3.426113 1.508931 13 H 3.555802 2.830022 2.929737 3.854227 2.133026 14 H 4.419189 2.791745 2.470123 3.608226 2.145889 15 H 4.501481 3.484304 3.689756 4.224298 2.141657 16 O 1.947320 2.450441 2.771491 3.360055 2.959505 17 O 3.197540 2.834111 2.567156 3.816954 3.472650 18 H 3.617898 3.631003 3.384061 4.532112 4.371808 19 O 3.851816 2.365483 2.814849 2.370288 1.470358 20 O 4.661814 3.537048 4.044381 3.576462 2.291323 11 12 13 14 15 11 H 0.000000 12 C 2.154566 0.000000 13 H 2.506273 1.087963 0.000000 14 H 3.056914 1.090132 1.767773 0.000000 15 H 2.465909 1.088212 1.775672 1.776225 0.000000 16 O 3.035015 3.158754 2.491133 3.659909 4.046784 17 O 3.927189 3.251145 2.566968 3.335770 4.246059 18 H 4.727704 4.180768 3.409490 4.275008 5.141624 19 O 2.049242 2.426560 3.370519 2.684547 2.666879 20 O 2.425392 2.875019 3.840044 3.298211 2.588180 16 17 18 19 20 16 O 0.000000 17 O 1.437912 0.000000 18 H 1.860499 0.962015 0.000000 19 O 4.372045 4.764784 5.683225 0.000000 20 O 5.211394 5.710220 6.633550 1.303129 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 -2.187376 -2.478829 -0.234596 2 6 0 -2.457836 -1.426085 -0.156374 3 1 0 -2.701770 -1.061001 -1.152961 4 1 0 -3.339872 -1.343907 0.477637 5 6 0 -1.308309 -0.638159 0.439745 6 1 0 -1.076310 -1.020565 1.438050 7 6 0 -0.057222 -0.691818 -0.424165 8 1 0 -0.278690 -0.285015 -1.411666 9 1 0 0.204170 -1.743196 -0.557049 10 6 0 1.134682 0.025011 0.187051 11 1 0 1.182596 -0.144662 1.263504 12 6 0 1.234128 1.496598 -0.131403 13 1 0 0.371810 2.014640 0.282970 14 1 0 1.243980 1.649565 -1.210704 15 1 0 2.144360 1.910464 0.298012 16 8 0 -1.689091 0.699553 0.761479 17 8 0 -1.996950 1.373971 -0.470582 18 1 0 -2.940965 1.513287 -0.348523 19 8 0 2.307459 -0.666785 -0.367895 20 8 0 3.391758 -0.357247 0.285273 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0493058 0.8745953 0.7416314 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 497.6943631005 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 = 497.6820847308 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002313 0.000257 0.002796 Ang= 0.42 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) = -497.864603381 A.U. after 16 cycles NFock= 16 Conv=0.91D-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 0.000309033 0.000081288 0.000179107 2 6 0.000555002 -0.000861613 -0.000454167 3 1 -0.000049928 -0.000289820 0.000142933 4 1 0.000298631 -0.000278875 0.000060142 5 6 0.000157801 0.001189000 -0.001932775 6 1 -0.000206923 -0.000839620 0.000342051 7 6 0.000081411 -0.000402034 -0.000336151 8 1 -0.000133485 -0.000370033 0.000050563 9 1 0.000061873 0.000060935 -0.000061489 10 6 -0.001887690 -0.002453311 0.002999954 11 1 0.000050918 -0.000201948 -0.000199519 12 6 0.000047343 0.001107194 -0.000490533 13 1 -0.000724641 0.000212904 0.000200133 14 1 0.000067258 0.000098815 0.000007371 15 1 0.000096808 0.000210986 0.000094738 16 8 -0.000084046 0.000727333 0.006002169 17 8 0.002062110 -0.000555971 -0.006619500 18 1 -0.000194768 0.001150567 0.002204709 19 8 -0.002299431 0.003325625 -0.005043710 20 8 0.001792725 -0.001911423 0.002853973 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619500 RMS 0.001717271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006832718 RMS 0.001266766 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= -1.80D-03 DEPred=-1.94D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0106D-01 Trust test= 9.24D-01 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00342 0.00401 0.00478 0.00496 Eigenvalues --- 0.00565 0.01162 0.03450 0.03776 0.03857 Eigenvalues --- 0.04568 0.04840 0.04984 0.05611 0.05715 Eigenvalues --- 0.05760 0.05863 0.07653 0.07955 0.08438 Eigenvalues --- 0.12294 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.16901 0.17414 Eigenvalues --- 0.19243 0.20420 0.21973 0.23943 0.25056 Eigenvalues --- 0.29089 0.29422 0.30011 0.31021 0.33733 Eigenvalues --- 0.33921 0.34001 0.34128 0.34138 0.34143 Eigenvalues --- 0.34165 0.34265 0.34323 0.34398 0.35251 Eigenvalues --- 0.36343 0.41684 0.52495 0.58642 RFO step: Lambda=-7.07930271D-04 EMin= 3.10419099D-03 Quartic linear search produced a step of -0.06289. Iteration 1 RMS(Cart)= 0.04141476 RMS(Int)= 0.00038835 Iteration 2 RMS(Cart)= 0.00067342 RMS(Int)= 0.00001985 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 -0.00014 0.00074 -0.00344 -0.00270 2.05661 R2 2.05796 0.00002 0.00066 -0.00268 -0.00201 2.05595 R3 2.05860 0.00019 0.00075 -0.00259 -0.00183 2.05676 R4 2.86441 0.00152 0.00140 -0.00101 0.00039 2.86481 R5 2.06722 0.00003 0.00067 -0.00269 -0.00201 2.06520 R6 2.87489 0.00239 0.00157 0.00120 0.00278 2.87767 R7 2.69773 0.00135 0.00156 -0.00322 -0.00166 2.69607 R8 2.06118 -0.00012 0.00061 -0.00285 -0.00224 2.05894 R9 2.06264 -0.00008 0.00072 -0.00320 -0.00248 2.06016 R10 2.87093 0.00225 0.00155 0.00081 0.00236 2.87329 R11 2.06131 0.00023 0.00058 -0.00177 -0.00119 2.06012 R12 2.85147 0.00158 0.00137 -0.00076 0.00060 2.85207 R13 2.77857 -0.00109 0.00177 -0.01029 -0.00852 2.77005 R14 2.05595 -0.00055 0.00063 -0.00410 -0.00347 2.05248 R15 2.06005 0.00002 0.00070 -0.00283 -0.00213 2.05792 R16 2.05642 -0.00004 0.00070 -0.00300 -0.00230 2.05412 R17 2.71726 -0.00307 0.00295 -0.02001 -0.01706 2.70020 R18 1.81794 -0.00032 0.00139 -0.00630 -0.00491 1.81303 R19 2.46256 -0.00338 0.00215 -0.01398 -0.01183 2.45073 A1 1.88995 -0.00035 -0.00020 -0.00238 -0.00258 1.88737 A2 1.89189 -0.00036 -0.00029 -0.00070 -0.00099 1.89090 A3 1.92003 0.00032 0.00022 0.00043 0.00064 1.92067 A4 1.90281 -0.00017 -0.00020 0.00078 0.00058 1.90339 A5 1.93425 0.00009 0.00034 -0.00101 -0.00067 1.93358 A6 1.92404 0.00045 0.00010 0.00280 0.00290 1.92694 A7 1.91561 -0.00008 -0.00032 -0.00808 -0.00846 1.90715 A8 1.96275 -0.00015 0.00048 -0.00139 -0.00098 1.96177 A9 1.95351 -0.00082 0.00022 0.00003 0.00021 1.95373 A10 1.90868 -0.00066 -0.00022 -0.00938 -0.00966 1.89902 A11 1.75022 0.00011 -0.00065 0.00560 0.00500 1.75522 A12 1.96101 0.00159 0.00033 0.01293 0.01327 1.97428 A13 1.91133 -0.00064 0.00016 0.00226 0.00235 1.91368 A14 1.87554 -0.00097 -0.00028 -0.00714 -0.00738 1.86816 A15 1.98240 0.00270 0.00063 0.01052 0.01112 1.99352 A16 1.87303 0.00032 -0.00035 -0.00252 -0.00287 1.87017 A17 1.92577 -0.00058 0.00007 0.00289 0.00289 1.92866 A18 1.89187 -0.00096 -0.00031 -0.00712 -0.00740 1.88447 A19 1.93703 -0.00051 0.00004 -0.00404 -0.00399 1.93304 A20 2.01192 0.00083 0.00062 0.00347 0.00409 2.01601 A21 1.82546 0.00032 -0.00021 0.00508 0.00486 1.83032 A22 1.93593 -0.00010 0.00001 -0.00186 -0.00184 1.93409 A23 1.83821 -0.00009 -0.00050 -0.00245 -0.00295 1.83526 A24 1.90353 -0.00051 -0.00010 -0.00023 -0.00035 1.90318 A25 1.90896 0.00067 0.00027 0.00302 0.00329 1.91225 A26 1.92452 -0.00002 0.00028 -0.00123 -0.00095 1.92357 A27 1.92064 0.00020 0.00010 0.00051 0.00061 1.92125 A28 1.89382 -0.00026 -0.00016 -0.00034 -0.00051 1.89331 A29 1.90878 -0.00046 -0.00019 -0.00197 -0.00216 1.90661 A30 1.90685 -0.00015 -0.00030 -0.00002 -0.00032 1.90653 A31 1.87916 0.00683 0.00080 0.02224 0.02304 1.90221 A32 1.74092 0.00450 0.00028 0.02510 0.02537 1.76629 A33 1.94200 0.00468 0.00097 0.01349 0.01446 1.95647 D1 -1.04937 0.00017 -0.00012 0.00978 0.00966 -1.03972 D2 1.07954 -0.00083 -0.00031 -0.00891 -0.00920 1.07034 D3 -2.97667 0.00052 0.00073 0.00758 0.00830 -2.96837 D4 -3.13888 0.00035 -0.00023 0.01311 0.01288 -3.12600 D5 -1.00997 -0.00066 -0.00042 -0.00558 -0.00598 -1.01595 D6 1.21700 0.00070 0.00062 0.01091 0.01152 1.22853 D7 1.03610 0.00020 -0.00027 0.01094 0.01066 1.04676 D8 -3.11818 -0.00080 -0.00046 -0.00774 -0.00819 -3.12637 D9 -0.89121 0.00055 0.00057 0.00874 0.00931 -0.88190 D10 1.03629 0.00000 0.00062 0.03457 0.03517 1.07147 D11 -0.99289 0.00049 0.00110 0.04029 0.04139 -0.95150 D12 -3.08530 0.00069 0.00130 0.04764 0.04895 -3.03636 D13 -3.11406 -0.00067 0.00037 0.01667 0.01705 -3.09700 D14 1.13995 -0.00018 0.00086 0.02239 0.02327 1.16322 D15 -0.95247 0.00002 0.00105 0.02973 0.03083 -0.92164 D16 -1.18671 -0.00008 -0.00037 0.02490 0.02450 -1.16221 D17 3.06730 0.00041 0.00012 0.03062 0.03071 3.09801 D18 0.97488 0.00061 0.00031 0.03796 0.03827 1.01315 D19 -1.14029 0.00013 0.00018 0.02122 0.02137 -1.11892 D20 3.11277 0.00049 0.00081 0.02748 0.02833 3.14110 D21 1.08762 0.00056 0.00129 0.03003 0.03132 1.11894 D22 0.68614 -0.00027 -0.00077 -0.01651 -0.01730 0.66884 D23 -1.53318 -0.00037 -0.00136 -0.01327 -0.01464 -1.54782 D24 2.66004 -0.00043 -0.00145 -0.01848 -0.01995 2.64009 D25 2.83986 0.00042 -0.00004 -0.00362 -0.00365 2.83621 D26 0.62054 0.00031 -0.00063 -0.00039 -0.00100 0.61955 D27 -1.46942 0.00026 -0.00071 -0.00560 -0.00630 -1.47573 D28 -1.39698 -0.00008 -0.00060 -0.00922 -0.00982 -1.40681 D29 2.66688 -0.00019 -0.00119 -0.00599 -0.00717 2.65972 D30 0.57692 -0.00024 -0.00128 -0.01120 -0.01248 0.56444 D31 1.10180 -0.00013 0.00020 0.00643 0.00662 1.10843 D32 -0.97943 -0.00021 0.00006 0.00572 0.00579 -0.97364 D33 -3.08414 -0.00014 0.00019 0.00621 0.00640 -3.07774 D34 -1.11807 -0.00003 -0.00040 0.01077 0.01036 -1.10771 D35 3.08389 -0.00011 -0.00054 0.01006 0.00952 3.09341 D36 0.97917 -0.00004 -0.00041 0.01055 0.01014 0.98931 D37 -3.13492 0.00044 0.00025 0.01492 0.01518 -3.11975 D38 1.06703 0.00036 0.00012 0.01422 0.01434 1.08137 D39 -1.03768 0.00042 0.00025 0.01470 0.01495 -1.02273 D40 -2.89771 0.00043 0.00120 -0.00461 -0.00341 -2.90112 D41 -0.85455 -0.00004 0.00095 -0.00798 -0.00703 -0.86159 D42 1.22421 -0.00046 0.00064 -0.01161 -0.01097 1.21323 D43 1.98118 0.00014 0.00702 -0.01551 -0.00848 1.97270 Item Value Threshold Converged? Maximum Force 0.006833 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.187652 0.001800 NO RMS Displacement 0.041144 0.001200 NO Predicted change in Energy=-3.705213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.136899 -2.493096 0.220623 2 6 0 2.436660 -1.449116 0.152274 3 1 0 2.692891 -1.104176 1.151783 4 1 0 3.318840 -1.386932 -0.482146 5 6 0 1.307745 -0.621339 -0.429590 6 1 0 1.060141 -0.998196 -1.425085 7 6 0 0.054936 -0.659186 0.435251 8 1 0 0.275570 -0.243761 1.418026 9 1 0 -0.201631 -1.708810 0.580086 10 6 0 -1.148655 0.037483 -0.179471 11 1 0 -1.191168 -0.141022 -1.254084 12 6 0 -1.272510 1.510540 0.124823 13 1 0 -0.425594 2.042010 -0.299376 14 1 0 -1.277878 1.673151 1.201604 15 1 0 -2.192001 1.903615 -0.301308 16 8 0 1.728263 0.704097 -0.748730 17 8 0 2.101782 1.376045 0.455711 18 1 0 3.045808 1.484668 0.323448 19 8 0 -2.311585 -0.664229 0.371804 20 8 0 -3.402329 -0.379307 -0.269263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088312 0.000000 3 H 1.762182 1.087960 0.000000 4 H 1.764785 1.088391 1.772423 0.000000 5 C 2.147963 1.515991 2.156965 2.152533 0.000000 6 H 2.470321 2.141540 3.052433 2.478300 1.092858 7 C 2.782779 2.525208 2.769520 3.467607 1.522797 8 H 3.155603 2.779447 2.579659 3.765500 2.149799 9 H 2.492597 2.685339 3.011756 3.691295 2.116661 10 C 4.166386 3.895449 4.222926 4.698839 2.555486 11 H 4.333940 4.104886 4.669237 4.742188 2.674894 12 C 5.259501 4.745341 4.859608 5.462989 3.392639 13 H 5.234879 4.537009 4.661469 5.080535 3.180385 14 H 5.475457 4.964618 4.845929 5.773121 3.822423 15 H 6.192160 5.733328 5.917808 6.421041 4.317415 16 O 3.365810 2.439254 2.795051 2.640721 1.426698 17 O 3.876436 2.861076 2.642995 3.161464 2.324607 18 H 4.081580 3.001242 2.740949 2.994932 2.832525 19 O 4.812132 4.817683 5.083965 5.740489 3.707239 20 O 5.949045 5.951133 6.300517 6.799614 4.719013 6 7 8 9 10 6 H 0.000000 7 C 2.141545 0.000000 8 H 3.044340 1.089544 0.000000 9 H 2.473409 1.090189 1.753919 0.000000 10 C 2.739154 1.520481 2.158591 2.126810 0.000000 11 H 2.415032 2.162203 3.049926 2.607934 1.090167 12 C 3.759951 2.562458 2.673294 3.423194 1.509249 13 H 3.566157 2.840255 2.943782 3.859049 2.134320 14 H 4.416097 2.793472 2.476810 3.603089 2.144639 15 H 4.501089 3.487003 3.695435 4.217587 2.141463 16 O 1.949780 2.461783 2.775534 3.363386 3.007506 17 O 3.203034 2.886549 2.623905 3.851949 3.572191 18 H 3.628340 3.681566 3.443804 4.561800 4.465512 19 O 3.835216 2.367376 2.822188 2.363564 1.465847 20 O 4.651085 3.539400 4.048735 3.568395 2.293648 11 12 13 14 15 11 H 0.000000 12 C 2.153058 0.000000 13 H 2.502638 1.086127 0.000000 14 H 3.054365 1.089004 1.765046 0.000000 15 H 2.467790 1.086995 1.771821 1.774114 0.000000 16 O 3.081020 3.227706 2.575079 3.712109 4.124015 17 O 4.008542 3.393143 2.720532 3.473719 4.391808 18 H 4.804523 4.322961 3.570598 4.415987 5.291548 19 O 2.042692 2.422870 3.366181 2.687092 2.657292 20 O 2.432260 2.874536 3.837269 3.299898 2.584115 16 17 18 19 20 16 O 0.000000 17 O 1.428884 0.000000 18 H 1.869434 0.959415 0.000000 19 O 4.410021 4.862876 5.772500 0.000000 20 O 5.265608 5.822550 6.738263 1.296870 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 -2.116345 -2.509294 -0.209112 2 6 0 -2.422122 -1.466711 -0.146312 3 1 0 -2.678549 -1.128039 -1.147912 4 1 0 -3.305747 -1.406470 0.486280 5 6 0 -1.298922 -0.629767 0.433497 6 1 0 -1.050934 -1.000423 1.431222 7 6 0 -0.044409 -0.664682 -0.428993 8 1 0 -0.265668 -0.255246 -1.414138 9 1 0 0.218340 -1.713521 -0.568325 10 6 0 1.154149 0.041738 0.184435 11 1 0 1.195790 -0.131352 1.259967 12 6 0 1.270208 1.513991 -0.126743 13 1 0 0.419561 2.042693 0.293431 14 1 0 1.276539 1.671448 -1.204285 15 1 0 2.186716 1.914310 0.299070 16 8 0 -1.727483 0.694788 0.745520 17 8 0 -2.102686 1.358809 -0.462788 18 1 0 -3.047541 1.462721 -0.332676 19 8 0 2.321988 -0.656024 -0.361448 20 8 0 3.409982 -0.361852 0.280114 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0467210 0.8584545 0.7282825 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 495.9147795667 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 = 495.9025667784 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 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000212 -0.000440 -0.004767 Ang= 0.55 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) = -497.864806530 A.U. after 15 cycles NFock= 15 Conv=0.99D-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 -0.000042449 -0.000802708 0.000086697 2 6 0.000058858 -0.000218782 0.000422059 3 1 0.000382661 0.000110848 0.000838725 4 1 0.000643532 0.000060114 -0.000389552 5 6 0.000280102 0.000374473 -0.000616134 6 1 -0.000004020 0.000195046 -0.000801889 7 6 0.000028718 0.000335896 -0.000095597 8 1 0.000128907 0.000376372 0.000839552 9 1 -0.000145272 -0.000870990 0.000290341 10 6 -0.000353512 -0.000509281 0.000363750 11 1 0.000231531 -0.000018548 -0.000969142 12 6 0.000383277 0.000073439 0.000089303 13 1 0.001011160 0.000551606 -0.000438790 14 1 -0.000000239 0.000272932 0.000792301 15 1 -0.000573155 0.000431889 -0.000297488 16 8 -0.000496555 0.000726837 -0.000076898 17 8 -0.003263252 -0.000629871 0.000059242 18 1 0.002297686 -0.000034413 -0.000355694 19 8 0.000975700 -0.000673015 0.000959175 20 8 -0.001543677 0.000248155 -0.000699960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263252 RMS 0.000735250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002305958 RMS 0.000645980 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= -2.03D-04 DEPred=-3.71D-04 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4268D-01 4.0840D-01 Trust test= 5.48D-01 RLast= 1.36D-01 DXMaxT set to 5.01D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00362 0.00400 0.00461 0.00502 Eigenvalues --- 0.00564 0.01251 0.03450 0.03673 0.04021 Eigenvalues --- 0.04717 0.04831 0.05027 0.05603 0.05707 Eigenvalues --- 0.05761 0.05844 0.07605 0.07974 0.08547 Eigenvalues --- 0.12380 0.14826 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16046 0.17033 0.18298 Eigenvalues --- 0.19265 0.20542 0.22327 0.24028 0.26168 Eigenvalues --- 0.29071 0.29604 0.29937 0.30492 0.33737 Eigenvalues --- 0.33970 0.34035 0.34129 0.34137 0.34151 Eigenvalues --- 0.34185 0.34267 0.34322 0.34427 0.35960 Eigenvalues --- 0.36645 0.41680 0.54001 0.59233 RFO step: Lambda=-1.63308226D-04 EMin= 3.24067745D-03 Quartic linear search produced a step of -0.30411. Iteration 1 RMS(Cart)= 0.03613230 RMS(Int)= 0.00047014 Iteration 2 RMS(Cart)= 0.00065227 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 0.00079 0.00082 0.00038 0.00120 2.05781 R2 2.05595 0.00090 0.00061 0.00092 0.00154 2.05748 R3 2.05676 0.00075 0.00056 0.00078 0.00133 2.05810 R4 2.86481 0.00161 -0.00012 0.00437 0.00425 2.86905 R5 2.06520 0.00066 0.00061 0.00050 0.00111 2.06631 R6 2.87767 0.00035 -0.00084 0.00287 0.00202 2.87969 R7 2.69607 -0.00029 0.00051 -0.00080 -0.00030 2.69577 R8 2.05894 0.00093 0.00068 0.00085 0.00153 2.06047 R9 2.06016 0.00091 0.00075 0.00075 0.00150 2.06166 R10 2.87329 0.00015 -0.00072 0.00218 0.00146 2.87475 R11 2.06012 0.00095 0.00036 0.00144 0.00181 2.06192 R12 2.85207 0.00126 -0.00018 0.00361 0.00343 2.85550 R13 2.77005 0.00075 0.00259 -0.00240 0.00019 2.77024 R14 2.05248 0.00123 0.00106 0.00078 0.00183 2.05432 R15 2.05792 0.00082 0.00065 0.00074 0.00139 2.05931 R16 2.05412 0.00076 0.00070 0.00051 0.00121 2.05534 R17 2.70020 -0.00081 0.00519 -0.00948 -0.00429 2.69591 R18 1.81303 0.00231 0.00149 0.00083 0.00233 1.81536 R19 2.45073 0.00170 0.00360 -0.00367 -0.00007 2.45066 A1 1.88737 -0.00021 0.00078 -0.00200 -0.00121 1.88615 A2 1.89090 -0.00010 0.00030 -0.00124 -0.00094 1.88996 A3 1.92067 0.00021 -0.00020 0.00138 0.00119 1.92186 A4 1.90339 -0.00016 -0.00018 -0.00059 -0.00077 1.90263 A5 1.93358 0.00031 0.00020 0.00116 0.00137 1.93494 A6 1.92694 -0.00006 -0.00088 0.00115 0.00027 1.92721 A7 1.90715 -0.00015 0.00257 -0.00121 0.00137 1.90853 A8 1.96177 0.00006 0.00030 -0.00038 -0.00006 1.96171 A9 1.95373 0.00116 -0.00007 0.00255 0.00249 1.95621 A10 1.89902 0.00062 0.00294 -0.00012 0.00283 1.90186 A11 1.75522 -0.00015 -0.00152 0.00017 -0.00136 1.75386 A12 1.97428 -0.00153 -0.00404 -0.00107 -0.00511 1.96917 A13 1.91368 0.00030 -0.00071 -0.00155 -0.00225 1.91142 A14 1.86816 0.00056 0.00225 0.00129 0.00353 1.87168 A15 1.99352 -0.00134 -0.00338 0.00160 -0.00178 1.99174 A16 1.87017 -0.00025 0.00087 -0.00119 -0.00031 1.86985 A17 1.92866 0.00014 -0.00088 -0.00209 -0.00296 1.92570 A18 1.88447 0.00067 0.00225 0.00195 0.00419 1.88867 A19 1.93304 0.00033 0.00121 -0.00305 -0.00185 1.93119 A20 2.01601 -0.00115 -0.00124 -0.00241 -0.00366 2.01235 A21 1.83032 0.00020 -0.00148 0.00402 0.00255 1.83287 A22 1.93409 0.00011 0.00056 -0.00245 -0.00191 1.93219 A23 1.83526 -0.00009 0.00090 0.00125 0.00215 1.83741 A24 1.90318 0.00072 0.00011 0.00358 0.00369 1.90688 A25 1.91225 -0.00016 -0.00100 0.00093 -0.00007 1.91218 A26 1.92357 0.00020 0.00029 0.00051 0.00080 1.92436 A27 1.92125 0.00023 -0.00018 0.00147 0.00128 1.92253 A28 1.89331 -0.00007 0.00015 -0.00097 -0.00081 1.89250 A29 1.90661 -0.00005 0.00066 -0.00158 -0.00092 1.90569 A30 1.90653 -0.00014 0.00010 -0.00042 -0.00033 1.90620 A31 1.90221 -0.00160 -0.00701 0.00826 0.00126 1.90346 A32 1.76629 -0.00030 -0.00772 0.01228 0.00457 1.77086 A33 1.95647 0.00054 -0.00440 0.00948 0.00509 1.96155 D1 -1.03972 -0.00007 -0.00294 0.00496 0.00203 -1.03769 D2 1.07034 0.00064 0.00280 0.00373 0.00653 1.07686 D3 -2.96837 -0.00042 -0.00252 0.00410 0.00158 -2.96680 D4 -3.12600 -0.00014 -0.00392 0.00582 0.00190 -3.12410 D5 -1.01595 0.00058 0.00182 0.00459 0.00640 -1.00955 D6 1.22853 -0.00048 -0.00350 0.00496 0.00145 1.22998 D7 1.04676 -0.00010 -0.00324 0.00503 0.00179 1.04855 D8 -3.12637 0.00061 0.00249 0.00380 0.00628 -3.12009 D9 -0.88190 -0.00045 -0.00283 0.00417 0.00134 -0.88056 D10 1.07147 0.00010 -0.01070 -0.02302 -0.03371 1.03775 D11 -0.95150 -0.00006 -0.01259 -0.02152 -0.03410 -0.98560 D12 -3.03636 -0.00047 -0.01488 -0.02583 -0.04072 -3.07708 D13 -3.09700 0.00037 -0.00519 -0.02487 -0.03006 -3.12706 D14 1.16322 0.00021 -0.00708 -0.02337 -0.03045 1.13277 D15 -0.92164 -0.00021 -0.00937 -0.02768 -0.03706 -0.95871 D16 -1.16221 -0.00025 -0.00745 -0.02530 -0.03274 -1.19495 D17 3.09801 -0.00041 -0.00934 -0.02380 -0.03313 3.06488 D18 1.01315 -0.00083 -0.01164 -0.02811 -0.03974 0.97341 D19 -1.11892 -0.00037 -0.00650 -0.01651 -0.02300 -1.14192 D20 3.14110 -0.00058 -0.00861 -0.01623 -0.02485 3.11625 D21 1.11894 -0.00058 -0.00952 -0.01575 -0.02528 1.09366 D22 0.66884 0.00020 0.00526 0.02138 0.02664 0.69549 D23 -1.54782 0.00072 0.00445 0.02947 0.03393 -1.51389 D24 2.64009 0.00035 0.00607 0.02357 0.02964 2.66974 D25 2.83621 -0.00030 0.00111 0.01886 0.01997 2.85618 D26 0.61955 0.00021 0.00030 0.02695 0.02725 0.64680 D27 -1.47573 -0.00016 0.00192 0.02105 0.02297 -1.45276 D28 -1.40681 -0.00014 0.00299 0.01740 0.02039 -1.38642 D29 2.65972 0.00038 0.00218 0.02550 0.02767 2.68739 D30 0.56444 0.00001 0.00379 0.01960 0.02339 0.58783 D31 1.10843 -0.00019 -0.00201 -0.00416 -0.00617 1.10225 D32 -0.97364 -0.00012 -0.00176 -0.00386 -0.00562 -0.97926 D33 -3.07774 -0.00022 -0.00195 -0.00461 -0.00655 -3.08429 D34 -1.10771 0.00022 -0.00315 0.00424 0.00109 -1.10662 D35 3.09341 0.00029 -0.00290 0.00454 0.00164 3.09505 D36 0.98931 0.00019 -0.00308 0.00380 0.00071 0.99002 D37 -3.11975 -0.00015 -0.00461 0.00202 -0.00260 -3.12235 D38 1.08137 -0.00008 -0.00436 0.00232 -0.00204 1.07932 D39 -1.02273 -0.00018 -0.00455 0.00157 -0.00298 -1.02571 D40 -2.90112 -0.00043 0.00104 -0.00236 -0.00132 -2.90244 D41 -0.86159 -0.00002 0.00214 -0.00348 -0.00134 -0.86293 D42 1.21323 0.00042 0.00334 -0.00388 -0.00054 1.21269 D43 1.97270 -0.00044 0.00258 -0.06022 -0.05764 1.91506 Item Value Threshold Converged? Maximum Force 0.002306 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.154644 0.001800 NO RMS Displacement 0.036380 0.001200 NO Predicted change in Energy=-1.173716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.170348 -2.486624 0.230689 2 6 0 2.448085 -1.436233 0.157557 3 1 0 2.691756 -1.080960 1.157473 4 1 0 3.333720 -1.359942 -0.471699 5 6 0 1.304689 -0.634058 -0.437595 6 1 0 1.069022 -1.022230 -1.432283 7 6 0 0.049085 -0.685270 0.424383 8 1 0 0.270508 -0.286140 1.414605 9 1 0 -0.212350 -1.736664 0.552702 10 6 0 -1.148879 0.032322 -0.179068 11 1 0 -1.202287 -0.145350 -1.254303 12 6 0 -1.235826 1.510289 0.123201 13 1 0 -0.378803 2.021098 -0.308501 14 1 0 -1.229240 1.676177 1.200221 15 1 0 -2.148758 1.925719 -0.297428 16 8 0 1.697298 0.697768 -0.764882 17 8 0 2.019948 1.396810 0.436142 18 1 0 2.973200 1.484520 0.355773 19 8 0 -2.320623 -0.645870 0.383136 20 8 0 -3.414708 -0.342924 -0.243742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088949 0.000000 3 H 1.762580 1.088773 0.000000 4 H 1.765275 1.089097 1.773175 0.000000 5 C 2.151272 1.518238 2.160537 2.155235 0.000000 6 H 2.474439 2.144950 3.056723 2.483069 1.093444 7 C 2.789651 2.527913 2.770867 3.470875 1.523867 8 H 3.138978 2.764909 2.561308 3.754259 2.149703 9 H 2.518607 2.706347 3.038014 3.710247 2.120810 10 C 4.186915 3.899759 4.216185 4.702948 2.555561 11 H 4.365940 4.121280 4.674998 4.760574 2.681562 12 C 5.252513 4.717454 4.817696 5.428894 3.371488 13 H 5.206579 4.490172 4.604366 5.024032 3.146532 14 H 5.461328 4.929194 4.793521 5.730090 3.800055 15 H 6.196964 5.713204 5.881108 6.394021 4.300977 16 O 3.369762 2.443059 2.801477 2.645375 1.426541 17 O 3.891773 2.878723 2.666645 3.185884 2.323669 18 H 4.053419 2.974194 2.702522 2.984233 2.811002 19 O 4.855970 4.839023 5.090467 5.763007 3.717073 20 O 6.001116 5.977350 6.308487 6.828439 4.732341 6 7 8 9 10 6 H 0.000000 7 C 2.144999 0.000000 8 H 3.047003 1.090355 0.000000 9 H 2.468299 1.090983 1.755007 0.000000 10 C 2.757119 1.521252 2.157747 2.131170 0.000000 11 H 2.441196 2.162274 3.051560 2.603368 1.091122 12 C 3.761051 2.561677 2.676551 3.431426 1.511064 13 H 3.552595 2.836307 2.951957 3.858777 2.136587 14 H 4.415142 2.795080 2.479091 3.619507 2.147360 15 H 4.509147 3.488379 3.698138 4.229119 2.144463 16 O 1.948986 2.458404 2.784595 3.362922 2.981059 17 O 3.201098 2.866967 2.617299 3.849078 3.504536 18 H 3.620336 3.641860 3.400133 4.534593 4.403006 19 O 3.863559 2.370395 2.811992 2.379791 1.465948 20 O 4.688062 3.544215 4.041555 3.582169 2.297602 11 12 13 14 15 11 H 0.000000 12 C 2.154015 0.000000 13 H 2.503231 1.087098 0.000000 14 H 3.056693 1.089740 1.765915 0.000000 15 H 2.469968 1.087638 1.772558 1.775031 0.000000 16 O 3.059081 3.170504 2.503933 3.658351 4.064298 17 O 3.952045 3.272747 2.588095 3.349490 4.265675 18 H 4.762721 4.215525 3.459060 4.290725 5.182256 19 O 2.045092 2.427627 3.370719 2.692702 2.665665 20 O 2.440302 2.883847 3.848314 3.307276 2.598510 16 17 18 19 20 16 O 0.000000 17 O 1.426612 0.000000 18 H 1.871569 0.960646 0.000000 19 O 4.389419 4.797490 5.706476 0.000000 20 O 5.242827 5.746687 6.671157 1.296832 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 -2.176306 -2.493689 -0.217541 2 6 0 -2.453111 -1.442255 -0.156928 3 1 0 -2.689673 -1.096856 -1.161997 4 1 0 -3.342794 -1.358442 0.465625 5 6 0 -1.312609 -0.635530 0.437626 6 1 0 -1.084060 -1.013871 1.437749 7 6 0 -0.051390 -0.697103 -0.415430 8 1 0 -0.265709 -0.307779 -1.411104 9 1 0 0.209478 -1.750080 -0.531325 10 6 0 1.143511 0.025058 0.188644 11 1 0 1.189553 -0.141743 1.265958 12 6 0 1.234444 1.499764 -0.128037 13 1 0 0.375265 2.016028 0.292753 14 1 0 1.235218 1.654703 -1.206706 15 1 0 2.145125 1.918283 0.294403 16 8 0 -1.705590 0.700053 0.748754 17 8 0 -2.019334 1.387261 -0.461424 18 1 0 -2.972979 1.476999 -0.388282 19 8 0 2.318044 -0.660307 -0.358849 20 8 0 3.408356 -0.352400 0.272172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0402735 0.8680378 0.7347166 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.8524308834 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.8401502648 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000499 0.000595 0.003227 Ang= 0.38 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) = -497.864887448 A.U. after 15 cycles NFock= 15 Conv=0.75D-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 -0.000103519 -0.000335921 0.000084699 2 6 -0.000199624 0.000297672 0.000018944 3 1 0.000128114 0.000098098 0.000474705 4 1 0.000216249 0.000054445 -0.000243471 5 6 -0.000379010 -0.000037723 -0.000215325 6 1 0.000008717 0.000105410 -0.000281253 7 6 -0.000266930 -0.000012913 0.000437802 8 1 -0.000073454 0.000153897 0.000384366 9 1 -0.000019919 -0.000390096 0.000022412 10 6 -0.000189301 0.000247149 -0.000714675 11 1 0.000029667 -0.000021827 -0.000412114 12 6 -0.000033108 0.000071550 0.000031182 13 1 0.000020351 0.000097699 -0.000092124 14 1 0.000008931 0.000105571 0.000321380 15 1 -0.000373381 0.000051169 -0.000094113 16 8 0.000466485 0.000162024 -0.000704393 17 8 -0.001171447 -0.000332940 0.000693249 18 1 0.001236599 -0.000001841 -0.000296492 19 8 0.001619891 -0.000985660 0.001610913 20 8 -0.000925309 0.000674237 -0.001025693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619891 RMS 0.000507261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433567 RMS 0.000366112 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= -8.09D-05 DEPred=-1.17D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4268D-01 4.5212D-01 Trust test= 6.89D-01 RLast= 1.51D-01 DXMaxT set to 5.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00322 0.00395 0.00408 0.00443 0.00513 Eigenvalues --- 0.00564 0.01365 0.03544 0.03907 0.04143 Eigenvalues --- 0.04743 0.04829 0.04993 0.05593 0.05698 Eigenvalues --- 0.05756 0.05847 0.07640 0.07925 0.08533 Eigenvalues --- 0.12346 0.15264 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16020 0.16046 0.17129 0.18359 Eigenvalues --- 0.20235 0.20925 0.23461 0.25614 0.26803 Eigenvalues --- 0.28779 0.29216 0.30091 0.30314 0.33733 Eigenvalues --- 0.33973 0.34115 0.34136 0.34138 0.34163 Eigenvalues --- 0.34224 0.34315 0.34392 0.34646 0.35265 Eigenvalues --- 0.35979 0.41528 0.53127 0.59877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.40897161D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73340 0.26660 Iteration 1 RMS(Cart)= 0.01685019 RMS(Int)= 0.00007907 Iteration 2 RMS(Cart)= 0.00012560 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00035 -0.00032 0.00132 0.00100 2.05882 R2 2.05748 0.00050 -0.00041 0.00166 0.00125 2.05873 R3 2.05810 0.00032 -0.00036 0.00127 0.00091 2.05901 R4 2.86905 0.00010 -0.00113 0.00201 0.00087 2.86993 R5 2.06631 0.00022 -0.00030 0.00100 0.00071 2.06702 R6 2.87969 0.00044 -0.00054 0.00165 0.00111 2.88080 R7 2.69577 0.00006 0.00008 0.00017 0.00025 2.69602 R8 2.06047 0.00039 -0.00041 0.00148 0.00107 2.06155 R9 2.06166 0.00038 -0.00040 0.00148 0.00108 2.06274 R10 2.87475 0.00014 -0.00039 0.00083 0.00044 2.87519 R11 2.06192 0.00041 -0.00048 0.00156 0.00108 2.06300 R12 2.85550 0.00037 -0.00091 0.00218 0.00127 2.85676 R13 2.77024 -0.00019 -0.00005 0.00039 0.00034 2.77058 R14 2.05432 0.00010 -0.00049 0.00117 0.00068 2.05500 R15 2.05931 0.00033 -0.00037 0.00133 0.00096 2.06027 R16 2.05534 0.00037 -0.00032 0.00132 0.00100 2.05634 R17 2.69591 0.00019 0.00114 -0.00022 0.00093 2.69683 R18 1.81536 0.00125 -0.00062 0.00276 0.00214 1.81750 R19 2.45066 0.00143 0.00002 0.00223 0.00225 2.45290 A1 1.88615 -0.00006 0.00032 -0.00064 -0.00031 1.88584 A2 1.88996 0.00005 0.00025 -0.00019 0.00006 1.89002 A3 1.92186 0.00002 -0.00032 0.00048 0.00016 1.92202 A4 1.90263 0.00003 0.00020 -0.00019 0.00001 1.90264 A5 1.93494 0.00010 -0.00036 0.00100 0.00064 1.93558 A6 1.92721 -0.00012 -0.00007 -0.00050 -0.00057 1.92664 A7 1.90853 0.00028 -0.00037 0.00184 0.00147 1.91000 A8 1.96171 -0.00042 0.00002 -0.00148 -0.00147 1.96025 A9 1.95621 -0.00048 -0.00066 -0.00113 -0.00179 1.95442 A10 1.90186 -0.00002 -0.00076 0.00225 0.00150 1.90336 A11 1.75386 -0.00008 0.00036 -0.00047 -0.00010 1.75375 A12 1.96917 0.00076 0.00136 -0.00061 0.00075 1.96992 A13 1.91142 0.00008 0.00060 0.00101 0.00161 1.91304 A14 1.87168 -0.00024 -0.00094 -0.00038 -0.00132 1.87037 A15 1.99174 0.00034 0.00047 -0.00028 0.00020 1.99194 A16 1.86985 0.00005 0.00008 -0.00033 -0.00024 1.86961 A17 1.92570 -0.00008 0.00079 -0.00016 0.00063 1.92633 A18 1.88867 -0.00017 -0.00112 0.00009 -0.00103 1.88764 A19 1.93119 -0.00008 0.00049 0.00034 0.00084 1.93203 A20 2.01235 0.00079 0.00098 0.00047 0.00145 2.01379 A21 1.83287 -0.00073 -0.00068 -0.00280 -0.00348 1.82939 A22 1.93219 -0.00024 0.00051 0.00007 0.00058 1.93277 A23 1.83741 0.00027 -0.00057 0.00154 0.00096 1.83837 A24 1.90688 -0.00006 -0.00099 0.00035 -0.00064 1.90624 A25 1.91218 0.00009 0.00002 0.00023 0.00025 1.91243 A26 1.92436 0.00009 -0.00021 0.00076 0.00055 1.92492 A27 1.92253 -0.00016 -0.00034 -0.00024 -0.00058 1.92195 A28 1.89250 -0.00003 0.00022 -0.00015 0.00007 1.89257 A29 1.90569 0.00002 0.00024 -0.00024 0.00000 1.90570 A30 1.90620 -0.00001 0.00009 -0.00038 -0.00029 1.90591 A31 1.90346 -0.00114 -0.00033 -0.00354 -0.00387 1.89959 A32 1.77086 -0.00040 -0.00122 -0.00113 -0.00235 1.76851 A33 1.96155 -0.00135 -0.00136 -0.00195 -0.00331 1.95824 D1 -1.03769 -0.00004 -0.00054 -0.00071 -0.00125 -1.03894 D2 1.07686 -0.00014 -0.00174 0.00244 0.00070 1.07756 D3 -2.96680 0.00015 -0.00042 -0.00060 -0.00102 -2.96781 D4 -3.12410 -0.00003 -0.00051 -0.00087 -0.00138 -3.12548 D5 -1.00955 -0.00013 -0.00171 0.00228 0.00058 -1.00897 D6 1.22998 0.00016 -0.00039 -0.00075 -0.00114 1.22884 D7 1.04855 -0.00005 -0.00048 -0.00096 -0.00144 1.04711 D8 -3.12009 -0.00014 -0.00168 0.00219 0.00052 -3.11957 D9 -0.88056 0.00014 -0.00036 -0.00084 -0.00120 -0.88176 D10 1.03775 -0.00011 0.00899 0.00729 0.01627 1.05403 D11 -0.98560 -0.00008 0.00909 0.00735 0.01644 -0.96916 D12 -3.07708 0.00009 0.01086 0.00767 0.01852 -3.05855 D13 -3.12706 -0.00003 0.00801 0.01020 0.01821 -3.10885 D14 1.13277 0.00000 0.00812 0.01027 0.01838 1.15115 D15 -0.95871 0.00017 0.00988 0.01058 0.02046 -0.93824 D16 -1.19495 0.00027 0.00873 0.01063 0.01936 -1.17559 D17 3.06488 0.00030 0.00883 0.01069 0.01953 3.08441 D18 0.97341 0.00047 0.01060 0.01101 0.02161 0.99501 D19 -1.14192 0.00037 0.00613 0.00234 0.00848 -1.13344 D20 3.11625 0.00028 0.00663 0.00094 0.00756 3.12381 D21 1.09366 0.00003 0.00674 -0.00117 0.00557 1.09923 D22 0.69549 -0.00009 -0.00710 0.00303 -0.00408 0.69141 D23 -1.51389 -0.00033 -0.00904 0.00224 -0.00680 -1.52070 D24 2.66974 -0.00020 -0.00790 0.00350 -0.00440 2.66533 D25 2.85618 0.00020 -0.00532 0.00404 -0.00128 2.85489 D26 0.64680 -0.00004 -0.00727 0.00325 -0.00401 0.64278 D27 -1.45276 0.00009 -0.00612 0.00451 -0.00161 -1.45437 D28 -1.38642 0.00011 -0.00544 0.00361 -0.00182 -1.38824 D29 2.68739 -0.00013 -0.00738 0.00283 -0.00455 2.68284 D30 0.58783 0.00001 -0.00624 0.00408 -0.00215 0.58568 D31 1.10225 0.00033 0.00165 0.00532 0.00696 1.10922 D32 -0.97926 0.00026 0.00150 0.00488 0.00638 -0.97288 D33 -3.08429 0.00032 0.00175 0.00502 0.00676 -3.07753 D34 -1.10662 0.00001 -0.00029 0.00439 0.00410 -1.10252 D35 3.09505 -0.00006 -0.00044 0.00396 0.00352 3.09857 D36 0.99002 -0.00001 -0.00019 0.00409 0.00390 0.99392 D37 -3.12235 -0.00014 0.00069 0.00229 0.00298 -3.11937 D38 1.07932 -0.00021 0.00055 0.00185 0.00240 1.08172 D39 -1.02571 -0.00016 0.00079 0.00199 0.00278 -1.02293 D40 -2.90244 0.00025 0.00035 -0.00169 -0.00134 -2.90378 D41 -0.86293 -0.00005 0.00036 -0.00187 -0.00151 -0.86444 D42 1.21269 -0.00022 0.00014 -0.00076 -0.00062 1.21207 D43 1.91506 -0.00002 0.01537 -0.02842 -0.01305 1.90200 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.057779 0.001800 NO RMS Displacement 0.016849 0.001200 NO Predicted change in Energy=-3.165129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160840 -2.487755 0.219939 2 6 0 2.445272 -1.438244 0.152199 3 1 0 2.693080 -1.090293 1.154388 4 1 0 3.330710 -1.363948 -0.478406 5 6 0 1.306087 -0.625156 -0.437374 6 1 0 1.066421 -1.004475 -1.434929 7 6 0 0.052019 -0.673566 0.428035 8 1 0 0.272727 -0.265968 1.415590 9 1 0 -0.204659 -1.725680 0.564670 10 6 0 -1.150747 0.032754 -0.179734 11 1 0 -1.204186 -0.151827 -1.254382 12 6 0 -1.250630 1.512117 0.114966 13 1 0 -0.400914 2.029318 -0.324410 14 1 0 -1.240324 1.684706 1.191416 15 1 0 -2.170440 1.915858 -0.303420 16 8 0 1.708999 0.705907 -0.755695 17 8 0 2.046813 1.386465 0.452339 18 1 0 3.002697 1.453944 0.370200 19 8 0 -2.315132 -0.652476 0.389647 20 8 0 -3.412449 -0.359243 -0.238657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089479 0.000000 3 H 1.763342 1.089432 0.000000 4 H 1.766133 1.089579 1.774112 0.000000 5 C 2.152194 1.518700 2.161900 2.155596 0.000000 6 H 2.477188 2.146709 3.059076 2.484183 1.093818 7 C 2.789572 2.527544 2.770642 3.471034 1.524455 8 H 3.151331 2.773146 2.570185 3.760857 2.151820 9 H 2.509020 2.697200 3.024628 3.703740 2.120754 10 C 4.180827 3.899406 4.220915 4.703556 2.556415 11 H 4.353570 4.117266 4.676705 4.757799 2.681979 12 C 5.258148 4.729239 4.837953 5.441738 3.377842 13 H 5.221384 4.511310 4.635906 5.046087 3.157982 14 H 5.470020 4.941297 4.813904 5.742557 3.804292 15 H 6.198846 5.723844 5.900507 6.407059 4.308241 16 O 3.369793 2.442080 2.800566 2.644076 1.426673 17 O 3.882859 2.868420 2.654216 3.174815 2.320966 18 H 4.033398 2.953473 2.680291 2.961122 2.802378 19 O 4.840596 4.830658 5.085145 5.756322 3.714558 20 O 5.983512 5.969079 6.304958 6.821811 4.730199 6 7 8 9 10 6 H 0.000000 7 C 2.146892 0.000000 8 H 3.049722 1.090923 0.000000 9 H 2.476727 1.091557 1.755768 0.000000 10 C 2.750853 1.521485 2.158836 2.131035 0.000000 11 H 2.432131 2.163513 3.053367 2.604806 1.091693 12 C 3.755547 2.563614 2.678400 3.432145 1.511734 13 H 3.548271 2.841990 2.957995 3.863805 2.137627 14 H 4.410267 2.795416 2.478853 3.618860 2.148726 15 H 4.503990 3.489909 3.699247 4.228318 2.145030 16 O 1.949275 2.459623 2.778831 3.364233 2.993829 17 O 3.199929 2.867668 2.608787 3.842810 3.529368 18 H 3.612684 3.638152 3.391708 4.520505 4.424174 19 O 3.858482 2.367556 2.810509 2.374130 1.466127 20 O 4.680563 3.542007 4.040514 3.578044 2.296177 11 12 13 14 15 11 H 0.000000 12 C 2.155454 0.000000 13 H 2.503495 1.087458 0.000000 14 H 3.058772 1.090246 1.766662 0.000000 15 H 2.472509 1.088166 1.773284 1.775692 0.000000 16 O 3.077506 3.188640 2.527678 3.667124 4.088836 17 O 3.980984 3.317037 2.647256 3.382374 4.317019 18 H 4.787028 4.261375 3.521095 4.327919 5.237221 19 O 2.046383 2.427773 3.371369 2.694525 2.664136 20 O 2.439497 2.881059 3.844727 3.307713 2.592849 16 17 18 19 20 16 O 0.000000 17 O 1.427103 0.000000 18 H 1.871057 0.961778 0.000000 19 O 4.398937 4.815368 5.719851 0.000000 20 O 5.256530 5.773085 6.694211 1.298021 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 -2.156750 -2.499468 -0.204797 2 6 0 -2.443071 -1.449802 -0.148352 3 1 0 -2.685430 -1.111399 -1.155133 4 1 0 -3.332335 -1.371047 0.476299 5 6 0 -1.308557 -0.629675 0.440478 6 1 0 -1.074268 -0.999499 1.442863 7 6 0 -0.049314 -0.684148 -0.417022 8 1 0 -0.264745 -0.285927 -1.409555 9 1 0 0.209664 -1.737088 -0.542498 10 6 0 1.148824 0.029475 0.191357 11 1 0 1.196155 -0.145189 1.267947 12 6 0 1.248348 1.506227 -0.116281 13 1 0 0.395309 2.026171 0.313310 14 1 0 1.244177 1.668947 -1.194307 15 1 0 2.165088 1.915135 0.303823 16 8 0 -1.715240 0.703649 0.744210 17 8 0 -2.046855 1.372628 -0.471981 18 1 0 -3.003305 1.439446 -0.396117 19 8 0 2.317535 -0.659216 -0.364832 20 8 0 3.410692 -0.358629 0.267239 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0453315 0.8641870 0.7324188 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.4374856974 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.4252121331 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000398 -0.000233 -0.000996 Ang= 0.13 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) = -497.864914750 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 0.000017221 0.000007396 0.000013257 2 6 -0.000053817 -0.000006261 -0.000046585 3 1 -0.000052525 -0.000041065 0.000032400 4 1 0.000023646 -0.000002901 -0.000039556 5 6 -0.000271651 -0.000112593 -0.000055033 6 1 0.000014368 -0.000059757 0.000059373 7 6 0.000018896 -0.000114895 0.000039055 8 1 -0.000000312 0.000011424 -0.000072161 9 1 -0.000014566 -0.000005555 -0.000024626 10 6 -0.000043342 0.000080307 -0.000069402 11 1 -0.000001539 0.000019691 0.000021021 12 6 0.000062800 -0.000064835 0.000052716 13 1 -0.000005900 -0.000014211 -0.000025597 14 1 0.000020308 -0.000011115 -0.000020334 15 1 -0.000025174 -0.000040817 -0.000011215 16 8 0.000121542 0.000083750 0.000123734 17 8 -0.000067153 0.000111174 -0.000073016 18 1 0.000138287 0.000143302 0.000041225 19 8 0.000549030 -0.000165288 0.000363142 20 8 -0.000430118 0.000182249 -0.000308398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549030 RMS 0.000131346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614874 RMS 0.000106454 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= -2.73D-05 DEPred=-3.17D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 8.4268D-01 1.8874D-01 Trust test= 8.63D-01 RLast= 6.29D-02 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00307 0.00397 0.00422 0.00491 0.00557 Eigenvalues --- 0.00567 0.01401 0.03604 0.03921 0.04169 Eigenvalues --- 0.04735 0.04826 0.04945 0.05591 0.05699 Eigenvalues --- 0.05759 0.05839 0.07620 0.07954 0.08533 Eigenvalues --- 0.12354 0.15183 0.15984 0.16000 0.16000 Eigenvalues --- 0.16012 0.16029 0.16083 0.17016 0.18325 Eigenvalues --- 0.20195 0.20815 0.23995 0.25571 0.26342 Eigenvalues --- 0.29195 0.29862 0.30208 0.31171 0.33754 Eigenvalues --- 0.33792 0.34005 0.34127 0.34138 0.34154 Eigenvalues --- 0.34249 0.34286 0.34340 0.34568 0.35757 Eigenvalues --- 0.36541 0.43274 0.51492 0.58361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.18386328D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85280 0.10560 0.04160 Iteration 1 RMS(Cart)= 0.00584723 RMS(Int)= 0.00005076 Iteration 2 RMS(Cart)= 0.00005021 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 -0.00001 -0.00020 0.00036 0.00017 2.05898 R2 2.05873 0.00001 -0.00025 0.00051 0.00026 2.05899 R3 2.05901 0.00004 -0.00019 0.00046 0.00027 2.05928 R4 2.86993 -0.00004 -0.00031 0.00036 0.00005 2.86998 R5 2.06702 -0.00004 -0.00015 0.00019 0.00004 2.06706 R6 2.88080 -0.00014 -0.00025 0.00002 -0.00023 2.88057 R7 2.69602 0.00035 -0.00002 0.00071 0.00069 2.69671 R8 2.06155 -0.00006 -0.00022 0.00029 0.00007 2.06162 R9 2.06274 0.00001 -0.00022 0.00045 0.00023 2.06297 R10 2.87519 -0.00011 -0.00013 -0.00016 -0.00028 2.87491 R11 2.06300 -0.00002 -0.00023 0.00040 0.00017 2.06317 R12 2.85676 -0.00013 -0.00033 0.00021 -0.00012 2.85664 R13 2.77058 -0.00008 -0.00006 -0.00016 -0.00022 2.77036 R14 2.05500 0.00000 -0.00018 0.00032 0.00014 2.05514 R15 2.06027 -0.00002 -0.00020 0.00033 0.00013 2.06040 R16 2.05634 0.00001 -0.00020 0.00042 0.00022 2.05655 R17 2.69683 0.00011 0.00004 0.00020 0.00024 2.69707 R18 1.81750 0.00014 -0.00041 0.00106 0.00064 1.81814 R19 2.45290 0.00055 -0.00033 0.00145 0.00112 2.45402 A1 1.88584 -0.00003 0.00010 -0.00050 -0.00040 1.88544 A2 1.89002 -0.00001 0.00003 -0.00005 -0.00002 1.89000 A3 1.92202 0.00002 -0.00007 0.00012 0.00005 1.92207 A4 1.90264 0.00003 0.00003 0.00033 0.00036 1.90300 A5 1.93558 -0.00001 -0.00015 0.00023 0.00008 1.93566 A6 1.92664 -0.00001 0.00007 -0.00014 -0.00007 1.92657 A7 1.91000 -0.00003 -0.00027 0.00008 -0.00019 1.90981 A8 1.96025 -0.00008 0.00022 -0.00089 -0.00068 1.95957 A9 1.95442 0.00007 0.00016 -0.00008 0.00008 1.95450 A10 1.90336 0.00004 -0.00034 0.00078 0.00044 1.90380 A11 1.75375 -0.00001 0.00007 0.00010 0.00017 1.75392 A12 1.96992 0.00002 0.00010 0.00018 0.00028 1.97021 A13 1.91304 -0.00002 -0.00014 -0.00013 -0.00027 1.91277 A14 1.87037 0.00004 0.00005 0.00033 0.00038 1.87074 A15 1.99194 -0.00003 0.00004 -0.00029 -0.00024 1.99169 A16 1.86961 0.00001 0.00005 0.00027 0.00032 1.86992 A17 1.92633 -0.00001 0.00003 -0.00041 -0.00038 1.92595 A18 1.88764 0.00001 -0.00002 0.00029 0.00027 1.88791 A19 1.93203 0.00004 -0.00005 0.00059 0.00054 1.93257 A20 2.01379 -0.00004 -0.00006 -0.00004 -0.00011 2.01369 A21 1.82939 -0.00002 0.00041 -0.00132 -0.00091 1.82848 A22 1.93277 -0.00001 -0.00001 0.00004 0.00004 1.93281 A23 1.83837 0.00001 -0.00023 0.00081 0.00058 1.83895 A24 1.90624 0.00002 -0.00006 -0.00008 -0.00014 1.90610 A25 1.91243 -0.00002 -0.00003 -0.00003 -0.00007 1.91237 A26 1.92492 0.00001 -0.00011 0.00029 0.00018 1.92510 A27 1.92195 -0.00006 0.00003 -0.00051 -0.00047 1.92148 A28 1.89257 0.00001 0.00002 0.00013 0.00015 1.89272 A29 1.90570 0.00003 0.00004 0.00005 0.00009 1.90579 A30 1.90591 0.00003 0.00006 0.00007 0.00013 1.90604 A31 1.89959 0.00061 0.00052 0.00063 0.00115 1.90074 A32 1.76851 0.00020 0.00016 0.00039 0.00054 1.76905 A33 1.95824 -0.00019 0.00028 -0.00163 -0.00136 1.95688 D1 -1.03894 0.00001 0.00010 0.00196 0.00206 -1.03688 D2 1.07756 -0.00001 -0.00037 0.00241 0.00204 1.07960 D3 -2.96781 0.00000 0.00008 0.00184 0.00193 -2.96588 D4 -3.12548 0.00004 0.00012 0.00235 0.00248 -3.12300 D5 -1.00897 0.00002 -0.00035 0.00281 0.00246 -1.00652 D6 1.22884 0.00003 0.00011 0.00224 0.00234 1.23119 D7 1.04711 0.00001 0.00014 0.00188 0.00202 1.04913 D8 -3.11957 -0.00001 -0.00034 0.00234 0.00200 -3.11757 D9 -0.88176 0.00000 0.00012 0.00177 0.00189 -0.87987 D10 1.05403 0.00005 -0.00099 0.00155 0.00056 1.05458 D11 -0.96916 0.00002 -0.00100 0.00112 0.00012 -0.96904 D12 -3.05855 0.00000 -0.00103 0.00070 -0.00034 -3.05889 D13 -3.10885 -0.00002 -0.00143 0.00161 0.00018 -3.10868 D14 1.15115 -0.00004 -0.00144 0.00118 -0.00026 1.15089 D15 -0.93824 -0.00006 -0.00147 0.00075 -0.00072 -0.93896 D16 -1.17559 0.00001 -0.00149 0.00227 0.00078 -1.17481 D17 3.08441 -0.00002 -0.00150 0.00184 0.00035 3.08476 D18 0.99501 -0.00004 -0.00153 0.00142 -0.00011 0.99491 D19 -1.13344 -0.00004 -0.00029 -0.00238 -0.00267 -1.13611 D20 3.12381 -0.00003 -0.00008 -0.00249 -0.00257 3.12124 D21 1.09923 -0.00008 0.00023 -0.00352 -0.00329 1.09594 D22 0.69141 0.00004 -0.00051 0.00524 0.00473 0.69614 D23 -1.52070 0.00005 -0.00041 0.00470 0.00429 -1.51641 D24 2.66533 0.00006 -0.00058 0.00575 0.00516 2.67049 D25 2.85489 -0.00002 -0.00064 0.00453 0.00389 2.85878 D26 0.64278 -0.00001 -0.00054 0.00399 0.00345 0.64623 D27 -1.45437 0.00000 -0.00072 0.00504 0.00432 -1.45005 D28 -1.38824 0.00000 -0.00058 0.00479 0.00421 -1.38403 D29 2.68284 0.00001 -0.00048 0.00426 0.00377 2.68661 D30 0.58568 0.00002 -0.00066 0.00530 0.00464 0.59033 D31 1.10922 0.00004 -0.00077 0.00432 0.00355 1.11277 D32 -0.97288 0.00003 -0.00071 0.00400 0.00329 -0.96959 D33 -3.07753 0.00002 -0.00072 0.00405 0.00332 -3.07421 D34 -1.10252 0.00002 -0.00065 0.00351 0.00286 -1.09966 D35 3.09857 0.00001 -0.00059 0.00319 0.00260 3.10117 D36 0.99392 0.00001 -0.00060 0.00323 0.00263 0.99655 D37 -3.11937 0.00000 -0.00033 0.00255 0.00222 -3.11715 D38 1.08172 -0.00001 -0.00027 0.00223 0.00196 1.08369 D39 -1.02293 -0.00001 -0.00029 0.00228 0.00199 -1.02094 D40 -2.90378 -0.00004 0.00025 -0.00247 -0.00222 -2.90600 D41 -0.86444 0.00000 0.00028 -0.00204 -0.00176 -0.86620 D42 1.21207 0.00001 0.00011 -0.00159 -0.00147 1.21060 D43 1.90200 0.00016 0.00432 0.02018 0.02450 1.92650 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.040141 0.001800 NO RMS Displacement 0.005859 0.001200 NO Predicted change in Energy=-4.243465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160348 -2.490557 0.215971 2 6 0 2.444332 -1.440568 0.152470 3 1 0 2.689302 -1.096179 1.156737 4 1 0 3.331336 -1.363615 -0.475860 5 6 0 1.306117 -0.626096 -0.437139 6 1 0 1.067848 -1.003659 -1.435717 7 6 0 0.051451 -0.676435 0.427078 8 1 0 0.271456 -0.270286 1.415428 9 1 0 -0.205511 -1.728870 0.561659 10 6 0 -1.150447 0.031440 -0.180224 11 1 0 -1.206038 -0.154264 -1.254659 12 6 0 -1.247080 1.511241 0.113021 13 1 0 -0.398587 2.026747 -0.330873 14 1 0 -1.232001 1.685369 1.189238 15 1 0 -2.168343 1.915273 -0.302177 16 8 0 1.709732 0.705873 -0.752404 17 8 0 2.042916 1.386572 0.456984 18 1 0 2.996798 1.475186 0.367948 19 8 0 -2.314679 -0.650898 0.392640 20 8 0 -3.412766 -0.353836 -0.233739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089567 0.000000 3 H 1.763271 1.089572 0.000000 4 H 1.766308 1.089723 1.774570 0.000000 5 C 2.152319 1.518728 2.162087 2.155678 0.000000 6 H 2.476388 2.146610 3.059165 2.484809 1.093839 7 C 2.789812 2.526892 2.768907 3.470614 1.524333 8 H 3.152176 2.772366 2.568074 3.759682 2.151541 9 H 2.509373 2.696705 3.022310 3.703936 2.121020 10 C 4.180765 3.898708 4.219320 4.703186 2.555986 11 H 4.353570 4.118226 4.677147 4.759919 2.683634 12 C 5.256953 4.726653 4.835606 5.438150 3.374863 13 H 5.220462 4.509776 4.636886 5.042609 3.155136 14 H 5.467508 4.935767 4.807774 5.735234 3.798687 15 H 6.198176 5.722337 5.898643 6.405291 4.306814 16 O 3.370159 2.442466 2.802100 2.643644 1.427038 17 O 3.886387 2.871686 2.659233 3.177066 2.322318 18 H 4.055844 2.975445 2.707150 2.980389 2.814597 19 O 4.841634 4.830056 5.081530 5.756713 3.714742 20 O 5.985601 5.969568 6.302360 6.823577 4.731106 6 7 8 9 10 6 H 0.000000 7 C 2.147124 0.000000 8 H 3.049771 1.090960 0.000000 9 H 2.477274 1.091678 1.756099 0.000000 10 C 2.751094 1.521335 2.158460 2.131193 0.000000 11 H 2.434093 2.163835 3.053819 2.603737 1.091781 12 C 3.752626 2.563346 2.678816 3.432850 1.511669 13 H 3.543229 2.843276 2.962243 3.865042 2.137578 14 H 4.405742 2.793968 2.477122 3.620023 2.148851 15 H 4.503111 3.489449 3.698574 4.228321 2.144718 16 O 1.949726 2.460051 2.778673 3.364950 2.993806 17 O 3.200981 2.867547 2.608038 3.843482 3.527036 18 H 3.621979 3.648019 3.401673 4.534124 4.425442 19 O 3.861193 2.366518 2.806965 2.374696 1.466013 20 O 4.684327 3.541405 4.037353 3.579087 2.295516 11 12 13 14 15 11 H 0.000000 12 C 2.155491 0.000000 13 H 2.502433 1.087534 0.000000 14 H 3.059012 1.090317 1.766877 0.000000 15 H 2.473103 1.088282 1.773496 1.775925 0.000000 16 O 3.081203 3.184387 2.523372 3.658303 4.087153 17 O 3.982411 3.310276 2.644141 3.369059 4.311676 18 H 4.790803 4.251681 3.510158 4.312939 5.226990 19 O 2.046783 2.427509 3.371152 2.695349 2.662596 20 O 2.439622 2.879054 3.842121 3.307410 2.588847 16 17 18 19 20 16 O 0.000000 17 O 1.427229 0.000000 18 H 1.871783 0.962118 0.000000 19 O 4.398617 4.810827 5.721244 0.000000 20 O 5.256614 5.768066 6.692523 1.298612 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 -2.157898 -2.501007 -0.199986 2 6 0 -2.443115 -1.450727 -0.147839 3 1 0 -2.682185 -1.115747 -1.156700 4 1 0 -3.334028 -1.368798 0.474302 5 6 0 -1.309205 -0.629915 0.441271 6 1 0 -1.076774 -0.998125 1.444706 7 6 0 -0.049210 -0.687070 -0.414729 8 1 0 -0.263462 -0.290165 -1.408086 9 1 0 0.209425 -1.740469 -0.538095 10 6 0 1.148360 0.027367 0.193440 11 1 0 1.197495 -0.148457 1.269849 12 6 0 1.245599 1.504508 -0.112733 13 1 0 0.393976 2.023318 0.321208 14 1 0 1.236996 1.668775 -1.190570 15 1 0 2.163965 1.913116 0.304399 16 8 0 -1.715827 0.704532 0.741853 17 8 0 -2.042119 1.373856 -0.475736 18 1 0 -2.996602 1.462456 -0.393373 19 8 0 2.316642 -0.659174 -0.365998 20 8 0 3.410618 -0.355448 0.264367 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0434539 0.8649524 0.7327947 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.4666484711 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.4543816789 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000070 0.000074 Ang= 0.02 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) = -497.864917608 A.U. after 14 cycles NFock= 14 Conv=0.75D-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 0.000001347 0.000042927 -0.000022481 2 6 0.000059143 -0.000007848 -0.000000010 3 1 -0.000025547 0.000009116 -0.000103787 4 1 -0.000051621 -0.000000145 0.000058394 5 6 0.000075146 -0.000011626 0.000186936 6 1 0.000010451 0.000046527 0.000064947 7 6 0.000058704 -0.000021735 -0.000065461 8 1 -0.000011629 -0.000030403 -0.000072673 9 1 0.000028147 0.000082110 -0.000043919 10 6 -0.000022515 0.000005747 0.000145656 11 1 -0.000004149 -0.000011753 0.000095789 12 6 0.000013952 0.000041450 -0.000014610 13 1 -0.000046262 -0.000033798 0.000022994 14 1 0.000022138 -0.000017034 -0.000079571 15 1 0.000045948 -0.000045444 0.000021138 16 8 0.000035931 -0.000020278 -0.000130723 17 8 0.000182322 0.000035880 0.000090903 18 1 -0.000261483 -0.000111275 -0.000044272 19 8 0.000030720 0.000096644 -0.000128155 20 8 -0.000140742 -0.000049062 0.000018905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261483 RMS 0.000074951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276146 RMS 0.000063478 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= -2.86D-06 DEPred=-4.24D-06 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 8.4268D-01 9.1163D-02 Trust test= 6.73D-01 RLast= 3.04D-02 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.00397 0.00413 0.00484 0.00561 Eigenvalues --- 0.00690 0.01394 0.03609 0.03949 0.04152 Eigenvalues --- 0.04771 0.04845 0.05082 0.05606 0.05698 Eigenvalues --- 0.05761 0.05841 0.07606 0.07954 0.08534 Eigenvalues --- 0.12364 0.15720 0.15885 0.16000 0.16001 Eigenvalues --- 0.16013 0.16041 0.16073 0.16931 0.18395 Eigenvalues --- 0.20137 0.21011 0.24429 0.25723 0.28613 Eigenvalues --- 0.29296 0.30057 0.30285 0.31740 0.33735 Eigenvalues --- 0.33988 0.34087 0.34132 0.34143 0.34171 Eigenvalues --- 0.34250 0.34321 0.34543 0.35120 0.36049 Eigenvalues --- 0.36689 0.43761 0.53120 0.56455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.92312460D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75497 0.23434 0.01957 -0.00889 Iteration 1 RMS(Cart)= 0.00321067 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05898 -0.00004 -0.00004 -0.00002 -0.00006 2.05892 R2 2.05899 -0.00010 -0.00006 -0.00009 -0.00015 2.05884 R3 2.05928 -0.00008 -0.00006 -0.00004 -0.00010 2.05918 R4 2.86998 -0.00006 0.00002 -0.00012 -0.00011 2.86987 R5 2.06706 -0.00008 -0.00001 -0.00016 -0.00017 2.06689 R6 2.88057 -0.00004 0.00006 -0.00013 -0.00007 2.88050 R7 2.69671 -0.00008 -0.00017 0.00018 0.00000 2.69672 R8 2.06162 -0.00008 -0.00002 -0.00014 -0.00016 2.06146 R9 2.06297 -0.00009 -0.00005 -0.00010 -0.00015 2.06282 R10 2.87491 0.00004 0.00008 0.00003 0.00011 2.87502 R11 2.06317 -0.00009 -0.00004 -0.00012 -0.00015 2.06301 R12 2.85664 -0.00007 0.00005 -0.00019 -0.00014 2.85650 R13 2.77036 0.00002 0.00005 -0.00011 -0.00005 2.77031 R14 2.05514 -0.00006 -0.00003 -0.00010 -0.00012 2.05502 R15 2.06040 -0.00008 -0.00003 -0.00012 -0.00015 2.06025 R16 2.05655 -0.00006 -0.00005 -0.00004 -0.00009 2.05646 R17 2.69707 -0.00001 -0.00011 0.00001 -0.00009 2.69698 R18 1.81814 -0.00027 -0.00016 -0.00008 -0.00024 1.81790 R19 2.45402 0.00010 -0.00030 0.00060 0.00030 2.45432 A1 1.88544 0.00004 0.00009 0.00001 0.00010 1.88554 A2 1.89000 0.00000 0.00000 0.00004 0.00004 1.89004 A3 1.92207 -0.00001 0.00000 0.00001 0.00000 1.92207 A4 1.90300 0.00000 -0.00009 0.00008 -0.00002 1.90298 A5 1.93566 -0.00005 -0.00001 -0.00020 -0.00022 1.93544 A6 1.92657 0.00002 0.00003 0.00007 0.00010 1.92667 A7 1.90981 0.00000 0.00004 -0.00015 -0.00010 1.90971 A8 1.95957 0.00004 0.00018 -0.00012 0.00006 1.95963 A9 1.95450 -0.00004 0.00002 -0.00015 -0.00013 1.95437 A10 1.90380 -0.00002 -0.00010 0.00000 -0.00010 1.90370 A11 1.75392 0.00000 -0.00005 -0.00007 -0.00012 1.75380 A12 1.97021 0.00002 -0.00012 0.00048 0.00036 1.97056 A13 1.91277 -0.00006 0.00003 -0.00027 -0.00024 1.91253 A14 1.87074 -0.00004 -0.00005 -0.00010 -0.00015 1.87060 A15 1.99169 0.00014 0.00004 0.00053 0.00057 1.99227 A16 1.86992 0.00003 -0.00008 0.00014 0.00006 1.86999 A17 1.92595 -0.00003 0.00006 -0.00017 -0.00011 1.92584 A18 1.88791 -0.00004 -0.00002 -0.00015 -0.00017 1.88774 A19 1.93257 -0.00001 -0.00016 0.00000 -0.00016 1.93241 A20 2.01369 -0.00002 -0.00002 0.00014 0.00012 2.01381 A21 1.82848 0.00005 0.00028 -0.00005 0.00023 1.82871 A22 1.93281 0.00001 -0.00003 -0.00013 -0.00016 1.93264 A23 1.83895 -0.00003 -0.00013 -0.00006 -0.00019 1.83875 A24 1.90610 0.00000 0.00007 0.00009 0.00016 1.90626 A25 1.91237 0.00000 0.00001 -0.00001 0.00000 1.91237 A26 1.92510 0.00000 -0.00004 0.00007 0.00003 1.92513 A27 1.92148 -0.00003 0.00013 -0.00036 -0.00023 1.92125 A28 1.89272 0.00000 -0.00005 0.00004 0.00000 1.89272 A29 1.90579 0.00002 -0.00003 0.00009 0.00006 1.90585 A30 1.90604 0.00002 -0.00003 0.00016 0.00013 1.90617 A31 1.90074 -0.00023 -0.00023 -0.00001 -0.00024 1.90050 A32 1.76905 -0.00018 -0.00007 -0.00043 -0.00049 1.76856 A33 1.95688 0.00028 0.00041 0.00025 0.00066 1.95755 D1 -1.03688 -0.00001 -0.00047 0.00090 0.00043 -1.03645 D2 1.07960 -0.00001 -0.00045 0.00073 0.00028 1.07988 D3 -2.96588 0.00001 -0.00045 0.00115 0.00070 -2.96518 D4 -3.12300 -0.00002 -0.00058 0.00102 0.00045 -3.12255 D5 -1.00652 -0.00001 -0.00055 0.00085 0.00029 -1.00622 D6 1.23119 0.00001 -0.00055 0.00127 0.00072 1.23191 D7 1.04913 0.00000 -0.00046 0.00101 0.00055 1.04968 D8 -3.11757 0.00000 -0.00044 0.00083 0.00039 -3.11718 D9 -0.87987 0.00002 -0.00044 0.00126 0.00082 -0.87905 D10 1.05458 -0.00002 -0.00061 0.00147 0.00086 1.05545 D11 -0.96904 0.00000 -0.00051 0.00150 0.00099 -0.96804 D12 -3.05889 -0.00001 -0.00048 0.00143 0.00095 -3.05793 D13 -3.10868 0.00000 -0.00050 0.00121 0.00071 -3.10797 D14 1.15089 0.00002 -0.00040 0.00124 0.00084 1.15173 D15 -0.93896 0.00001 -0.00037 0.00117 0.00080 -0.93816 D16 -1.17481 -0.00001 -0.00069 0.00138 0.00069 -1.17412 D17 3.08476 0.00001 -0.00059 0.00141 0.00082 3.08558 D18 0.99491 0.00000 -0.00056 0.00134 0.00078 0.99569 D19 -1.13611 -0.00002 0.00036 -0.00069 -0.00033 -1.13644 D20 3.12124 0.00000 0.00033 -0.00043 -0.00010 3.12114 D21 1.09594 0.00002 0.00052 -0.00059 -0.00006 1.09588 D22 0.69614 0.00002 -0.00088 0.00457 0.00369 0.69983 D23 -1.51641 0.00003 -0.00068 0.00463 0.00395 -1.51246 D24 2.67049 0.00000 -0.00095 0.00447 0.00351 2.67401 D25 2.85878 0.00001 -0.00076 0.00448 0.00371 2.86249 D26 0.64623 0.00003 -0.00056 0.00454 0.00398 0.65021 D27 -1.45005 0.00000 -0.00084 0.00438 0.00354 -1.44651 D28 -1.38403 0.00001 -0.00083 0.00446 0.00363 -1.38040 D29 2.68661 0.00002 -0.00063 0.00453 0.00390 2.69051 D30 0.59033 -0.00001 -0.00091 0.00437 0.00346 0.59379 D31 1.11277 -0.00002 -0.00100 0.00240 0.00141 1.11417 D32 -0.96959 -0.00002 -0.00093 0.00231 0.00139 -0.96820 D33 -3.07421 -0.00002 -0.00094 0.00229 0.00135 -3.07286 D34 -1.09966 0.00000 -0.00073 0.00240 0.00166 -1.09799 D35 3.10117 0.00001 -0.00066 0.00231 0.00164 3.10282 D36 0.99655 0.00000 -0.00068 0.00229 0.00161 0.99816 D37 -3.11715 0.00003 -0.00060 0.00250 0.00190 -3.11525 D38 1.08369 0.00004 -0.00053 0.00240 0.00188 1.08556 D39 -1.02094 0.00003 -0.00054 0.00238 0.00184 -1.01910 D40 -2.90600 0.00001 0.00055 -0.00015 0.00040 -2.90561 D41 -0.86620 0.00000 0.00044 -0.00020 0.00024 -0.86597 D42 1.21060 0.00000 0.00036 -0.00034 0.00002 1.21062 D43 1.92650 -0.00008 -0.00637 -0.00090 -0.00728 1.91922 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.012952 0.001800 NO RMS Displacement 0.003211 0.001200 NO Predicted change in Energy=-9.681285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160880 -2.489860 0.213149 2 6 0 2.444539 -1.439698 0.151651 3 1 0 2.688723 -1.096888 1.156563 4 1 0 3.331861 -1.361313 -0.475959 5 6 0 1.306380 -0.624580 -0.437023 6 1 0 1.068511 -1.000774 -1.436118 7 6 0 0.051432 -0.676498 0.426626 8 1 0 0.270992 -0.271020 1.415257 9 1 0 -0.204645 -1.729189 0.560229 10 6 0 -1.151261 0.030779 -0.179942 11 1 0 -1.208731 -0.157115 -1.253814 12 6 0 -1.246612 1.511213 0.110124 13 1 0 -0.399519 2.025460 -0.337727 14 1 0 -1.227997 1.687886 1.185791 15 1 0 -2.169133 1.914245 -0.303121 16 8 0 1.710128 0.707768 -0.750521 17 8 0 2.042682 1.386721 0.459964 18 1 0 2.997297 1.469174 0.374300 19 8 0 -2.314973 -0.649793 0.395996 20 8 0 -3.414373 -0.354082 -0.229046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089534 0.000000 3 H 1.763241 1.089491 0.000000 4 H 1.766263 1.089669 1.774450 0.000000 5 C 2.152246 1.518671 2.161820 2.155659 0.000000 6 H 2.476031 2.146420 3.058810 2.484884 1.093752 7 C 2.789915 2.526865 2.768544 3.470568 1.524296 8 H 3.152776 2.772511 2.567958 3.759569 2.151273 9 H 2.508943 2.696093 3.021092 3.703497 2.120818 10 C 4.180720 3.898979 4.219402 4.703608 2.556479 11 H 4.352925 4.119070 4.677952 4.761526 2.685415 12 C 5.256444 4.725907 4.835710 5.436664 3.373241 13 H 5.219887 4.509488 4.638879 5.041085 3.153199 14 H 5.466633 4.933432 4.805883 5.731608 3.795272 15 H 6.197716 5.722038 5.898844 6.404692 4.306130 16 O 3.369964 2.442311 2.802035 2.643198 1.427041 17 O 3.886228 2.871444 2.659122 3.176416 2.322081 18 H 4.049631 2.969285 2.700338 2.974312 2.810917 19 O 4.842782 4.830798 5.080879 5.757890 3.716013 20 O 5.986696 5.970791 6.302337 6.825478 4.733067 6 7 8 9 10 6 H 0.000000 7 C 2.146955 0.000000 8 H 3.049412 1.090876 0.000000 9 H 2.477279 1.091597 1.756007 0.000000 10 C 2.751266 1.521393 2.158367 2.131061 0.000000 11 H 2.435328 2.163712 3.053931 2.601991 1.091699 12 C 3.749765 2.563430 2.680084 3.433438 1.511594 13 H 3.538314 2.843971 2.965865 3.865448 2.137467 14 H 4.401959 2.793489 2.477283 3.621461 2.148748 15 H 4.501483 3.489325 3.698975 4.228380 2.144453 16 O 1.949572 2.460313 2.778441 3.364993 2.995233 17 O 3.200667 2.867588 2.607600 3.843101 3.528361 18 H 3.619181 3.644827 3.397735 4.529517 4.425686 19 O 3.863650 2.366754 2.805276 2.376037 1.465984 20 O 4.687374 3.541986 4.036402 3.579976 2.296128 11 12 13 14 15 11 H 0.000000 12 C 2.155245 0.000000 13 H 2.501534 1.087468 0.000000 14 H 3.058770 1.090238 1.766759 0.000000 15 H 2.473201 1.088233 1.773443 1.775904 0.000000 16 O 3.085622 3.182538 2.521373 3.652740 4.087104 17 O 3.986496 3.310188 2.647385 3.363758 4.312768 18 H 4.794397 4.252331 3.514938 4.308068 5.229625 19 O 2.046553 2.427564 3.371097 2.696301 2.661640 20 O 2.440042 2.879852 3.842314 3.309326 2.588709 16 17 18 19 20 16 O 0.000000 17 O 1.427181 0.000000 18 H 1.871301 0.961990 0.000000 19 O 4.399876 4.810472 5.719327 0.000000 20 O 5.259275 5.769279 6.693115 1.298770 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 -2.157998 -2.501209 -0.196035 2 6 0 -2.443128 -1.450822 -0.146298 3 1 0 -2.681191 -1.117793 -1.155956 4 1 0 -3.334551 -1.367475 0.474827 5 6 0 -1.309620 -0.628937 0.441942 6 1 0 -1.077800 -0.995410 1.446058 7 6 0 -0.049087 -0.687649 -0.413095 8 1 0 -0.262695 -0.291774 -1.406908 9 1 0 0.208928 -1.741276 -0.535085 10 6 0 1.148949 0.026640 0.194473 11 1 0 1.199699 -0.151032 1.270421 12 6 0 1.244643 1.504369 -0.108966 13 1 0 0.394156 2.021903 0.328547 14 1 0 1.232770 1.670846 -1.186353 15 1 0 2.164069 1.912294 0.306368 16 8 0 -1.716748 0.705874 0.740221 17 8 0 -2.042202 1.372992 -0.478745 18 1 0 -2.997432 1.455211 -0.400002 19 8 0 2.317044 -0.658078 -0.367512 20 8 0 3.412093 -0.355274 0.261758 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0449649 0.8646127 0.7325971 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.4566718369 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.4444010453 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 -0.000004 -0.000069 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864918888 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 0.000006177 0.000027470 -0.000009857 2 6 0.000021483 -0.000009533 0.000014876 3 1 -0.000002196 -0.000002739 -0.000035068 4 1 -0.000030323 0.000001549 0.000024282 5 6 0.000001328 -0.000000050 0.000026036 6 1 -0.000001822 0.000008823 0.000004948 7 6 -0.000006969 0.000000058 -0.000039553 8 1 -0.000018923 -0.000010005 -0.000012171 9 1 0.000015678 0.000028386 -0.000025479 10 6 -0.000017891 0.000017776 0.000040122 11 1 0.000007224 -0.000020779 0.000024765 12 6 -0.000008747 0.000021949 0.000004182 13 1 -0.000008672 -0.000013493 0.000005607 14 1 0.000014489 0.000002080 -0.000034010 15 1 0.000020736 -0.000018500 0.000009779 16 8 -0.000024033 -0.000052472 -0.000035457 17 8 0.000123571 0.000026873 0.000027015 18 1 -0.000115448 -0.000013398 0.000015229 19 8 -0.000062083 0.000035294 -0.000054126 20 8 0.000086421 -0.000029289 0.000048879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123571 RMS 0.000034001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117326 RMS 0.000022337 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.28D-06 DEPred=-9.68D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 8.4268D-01 4.3748D-02 Trust test= 1.32D+00 RLast= 1.46D-02 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00394 0.00405 0.00490 0.00563 Eigenvalues --- 0.00688 0.01389 0.03613 0.03984 0.04145 Eigenvalues --- 0.04753 0.04834 0.05075 0.05597 0.05704 Eigenvalues --- 0.05758 0.05842 0.07615 0.07993 0.08544 Eigenvalues --- 0.12391 0.15847 0.15922 0.16000 0.16010 Eigenvalues --- 0.16028 0.16058 0.16432 0.16917 0.18568 Eigenvalues --- 0.20243 0.20937 0.24302 0.26179 0.28312 Eigenvalues --- 0.29321 0.30034 0.30746 0.32316 0.33820 Eigenvalues --- 0.33970 0.34049 0.34118 0.34147 0.34155 Eigenvalues --- 0.34254 0.34319 0.34541 0.35369 0.35671 Eigenvalues --- 0.36873 0.44174 0.52420 0.63057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.19845935D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64859 -0.53134 -0.10050 -0.00152 -0.01523 Iteration 1 RMS(Cart)= 0.00741160 RMS(Int)= 0.00001990 Iteration 2 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 -0.00003 0.00001 -0.00010 -0.00009 2.05883 R2 2.05884 -0.00003 -0.00002 -0.00008 -0.00010 2.05874 R3 2.05918 -0.00004 0.00000 -0.00013 -0.00012 2.05905 R4 2.86987 -0.00001 0.00002 -0.00001 0.00001 2.86988 R5 2.06689 -0.00001 -0.00007 -0.00002 -0.00009 2.06680 R6 2.88050 -0.00004 -0.00002 -0.00013 -0.00015 2.88035 R7 2.69672 -0.00004 0.00008 -0.00011 -0.00002 2.69669 R8 2.06146 -0.00002 -0.00005 -0.00005 -0.00010 2.06136 R9 2.06282 -0.00003 -0.00003 -0.00011 -0.00014 2.06268 R10 2.87502 -0.00004 0.00007 -0.00024 -0.00017 2.87484 R11 2.06301 -0.00002 -0.00004 -0.00002 -0.00006 2.06295 R12 2.85650 -0.00001 -0.00003 0.00001 -0.00002 2.85648 R13 2.77031 -0.00002 -0.00005 -0.00030 -0.00035 2.76996 R14 2.05502 -0.00002 -0.00002 -0.00007 -0.00010 2.05492 R15 2.06025 -0.00003 -0.00004 -0.00012 -0.00016 2.06009 R16 2.05646 -0.00003 0.00000 -0.00008 -0.00008 2.05638 R17 2.69698 0.00005 -0.00008 -0.00001 -0.00009 2.69689 R18 1.81790 -0.00012 -0.00001 -0.00023 -0.00024 1.81766 R19 2.45432 -0.00010 0.00036 -0.00020 0.00016 2.45448 A1 1.88554 0.00001 -0.00001 0.00004 0.00003 1.88557 A2 1.89004 0.00000 0.00001 -0.00001 0.00000 1.89004 A3 1.92207 0.00000 0.00003 0.00003 0.00006 1.92213 A4 1.90298 0.00000 0.00002 -0.00004 -0.00002 1.90296 A5 1.93544 0.00000 -0.00010 0.00004 -0.00006 1.93538 A6 1.92667 0.00000 0.00005 -0.00006 -0.00001 1.92666 A7 1.90971 0.00000 -0.00004 0.00010 0.00006 1.90976 A8 1.95963 0.00001 -0.00007 -0.00013 -0.00020 1.95943 A9 1.95437 -0.00001 -0.00007 -0.00027 -0.00034 1.95403 A10 1.90370 0.00000 0.00006 0.00012 0.00018 1.90388 A11 1.75380 0.00000 -0.00008 0.00012 0.00004 1.75384 A12 1.97056 -0.00001 0.00020 0.00010 0.00030 1.97086 A13 1.91253 -0.00001 -0.00019 0.00006 -0.00013 1.91240 A14 1.87060 -0.00001 -0.00002 -0.00021 -0.00023 1.87037 A15 1.99227 0.00003 0.00032 0.00039 0.00071 1.99298 A16 1.86999 0.00001 0.00007 0.00006 0.00012 1.87011 A17 1.92584 -0.00001 -0.00015 -0.00015 -0.00030 1.92554 A18 1.88774 -0.00001 -0.00003 -0.00017 -0.00020 1.88754 A19 1.93241 -0.00001 -0.00005 -0.00028 -0.00033 1.93208 A20 2.01381 0.00001 0.00003 0.00026 0.00030 2.01411 A21 1.82871 -0.00002 0.00002 -0.00039 -0.00036 1.82835 A22 1.93264 0.00000 -0.00012 0.00004 -0.00008 1.93257 A23 1.83875 0.00000 -0.00001 0.00009 0.00008 1.83883 A24 1.90626 0.00002 0.00013 0.00025 0.00039 1.90665 A25 1.91237 -0.00001 0.00000 -0.00010 -0.00010 1.91227 A26 1.92513 0.00001 0.00006 0.00020 0.00026 1.92539 A27 1.92125 -0.00001 -0.00019 -0.00018 -0.00037 1.92088 A28 1.89272 0.00000 0.00001 -0.00009 -0.00009 1.89264 A29 1.90585 0.00001 0.00004 0.00005 0.00008 1.90593 A30 1.90617 0.00000 0.00009 0.00013 0.00022 1.90639 A31 1.90050 -0.00003 -0.00007 0.00010 0.00004 1.90053 A32 1.76856 0.00001 -0.00023 0.00046 0.00023 1.76879 A33 1.95755 0.00001 0.00029 -0.00013 0.00016 1.95771 D1 -1.03645 0.00000 0.00053 0.00059 0.00112 -1.03533 D2 1.07988 0.00001 0.00053 0.00072 0.00125 1.08113 D3 -2.96518 0.00000 0.00069 0.00052 0.00121 -2.96397 D4 -3.12255 -0.00001 0.00059 0.00049 0.00108 -3.12147 D5 -1.00622 0.00000 0.00059 0.00063 0.00121 -1.00501 D6 1.23191 -0.00001 0.00075 0.00043 0.00118 1.23308 D7 1.04968 0.00000 0.00059 0.00056 0.00115 1.05083 D8 -3.11718 0.00001 0.00059 0.00069 0.00129 -3.11590 D9 -0.87905 0.00000 0.00075 0.00050 0.00125 -0.87780 D10 1.05545 0.00000 0.00038 0.00189 0.00227 1.05772 D11 -0.96804 0.00000 0.00041 0.00191 0.00232 -0.96573 D12 -3.05793 -0.00001 0.00027 0.00203 0.00230 -3.05564 D13 -3.10797 0.00001 0.00033 0.00201 0.00234 -3.10563 D14 1.15173 0.00001 0.00036 0.00203 0.00239 1.15411 D15 -0.93816 0.00000 0.00021 0.00215 0.00236 -0.93580 D16 -1.17412 0.00000 0.00037 0.00228 0.00265 -1.17146 D17 3.08558 0.00000 0.00040 0.00230 0.00270 3.08828 D18 0.99569 0.00000 0.00025 0.00243 0.00268 0.99837 D19 -1.13644 0.00000 -0.00074 0.00017 -0.00057 -1.13701 D20 3.12114 0.00000 -0.00062 0.00010 -0.00052 3.12062 D21 1.09588 0.00000 -0.00072 -0.00015 -0.00087 1.09500 D22 0.69983 0.00002 0.00328 0.00649 0.00978 0.70960 D23 -1.51246 0.00002 0.00347 0.00646 0.00993 -1.50253 D24 2.67401 0.00000 0.00326 0.00627 0.00953 2.68353 D25 2.86249 0.00002 0.00315 0.00675 0.00990 2.87239 D26 0.65021 0.00002 0.00333 0.00672 0.01005 0.66026 D27 -1.44651 0.00000 0.00313 0.00652 0.00965 -1.43686 D28 -1.38040 0.00001 0.00313 0.00663 0.00976 -1.37063 D29 2.69051 0.00002 0.00331 0.00660 0.00992 2.70042 D30 0.59379 0.00000 0.00311 0.00641 0.00951 0.60330 D31 1.11417 0.00000 0.00135 0.00200 0.00335 1.11752 D32 -0.96820 0.00001 0.00131 0.00205 0.00336 -0.96484 D33 -3.07286 0.00000 0.00128 0.00188 0.00315 -3.06971 D34 -1.09799 0.00001 0.00150 0.00213 0.00363 -1.09436 D35 3.10282 0.00001 0.00146 0.00219 0.00364 3.10646 D36 0.99816 0.00001 0.00143 0.00201 0.00344 1.00160 D37 -3.11525 0.00000 0.00150 0.00185 0.00335 -3.11190 D38 1.08556 0.00000 0.00146 0.00190 0.00336 1.08892 D39 -1.01910 0.00000 0.00143 0.00173 0.00316 -1.01594 D40 -2.90561 0.00001 -0.00005 0.00114 0.00109 -2.90451 D41 -0.86597 -0.00001 -0.00010 0.00069 0.00059 -0.86538 D42 1.21062 0.00000 -0.00018 0.00092 0.00074 1.21136 D43 1.91922 -0.00001 -0.00295 -0.00031 -0.00326 1.91597 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.031625 0.001800 NO RMS Displacement 0.007413 0.001200 NO Predicted change in Energy=-6.973475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.161388 -2.489584 0.205382 2 6 0 2.444340 -1.438961 0.149584 3 1 0 2.686663 -1.100978 1.156521 4 1 0 3.332546 -1.356780 -0.476171 5 6 0 1.306537 -0.621684 -0.436792 6 1 0 1.069713 -0.993696 -1.437646 7 6 0 0.051027 -0.677568 0.425647 8 1 0 0.269244 -0.273985 1.415290 9 1 0 -0.203233 -1.730964 0.556534 10 6 0 -1.152823 0.028822 -0.179427 11 1 0 -1.214996 -0.164825 -1.251981 12 6 0 -1.244304 1.511004 0.102801 13 1 0 -0.400071 2.021551 -0.354463 14 1 0 -1.217314 1.694124 1.177124 15 1 0 -2.169464 1.912375 -0.306024 16 8 0 1.710714 0.711923 -0.744272 17 8 0 2.041354 1.386011 0.469396 18 1 0 2.996331 1.466230 0.387154 19 8 0 -2.314889 -0.646871 0.405050 20 8 0 -3.416579 -0.353708 -0.217330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089488 0.000000 3 H 1.763181 1.089438 0.000000 4 H 1.766174 1.089603 1.774341 0.000000 5 C 2.152256 1.518675 2.161739 2.155604 0.000000 6 H 2.475677 2.146429 3.058715 2.485292 1.093704 7 C 2.790258 2.526633 2.767676 3.470299 1.524214 8 H 3.154832 2.773125 2.568033 3.759507 2.151065 9 H 2.508036 2.694535 3.018007 3.702463 2.120520 10 C 4.180244 3.899002 4.219343 4.703880 2.556922 11 H 4.350676 4.120503 4.679765 4.764743 2.689123 12 C 5.254899 4.723407 4.835832 5.432030 3.368428 13 H 5.217743 4.507758 4.643402 5.035908 3.147377 14 H 5.464734 4.927450 4.801463 5.722117 3.786491 15 H 6.196375 5.720684 5.899263 6.402222 4.303620 16 O 3.369658 2.442025 2.802160 2.642300 1.427029 17 O 3.886431 2.871436 2.659639 3.175559 2.322062 18 H 4.047053 2.966693 2.697847 2.971154 2.809569 19 O 4.844844 4.831452 5.078035 5.759691 3.718072 20 O 5.987852 5.971832 6.300432 6.828166 4.735800 6 7 8 9 10 6 H 0.000000 7 C 2.146979 0.000000 8 H 3.049259 1.090822 0.000000 9 H 2.478045 1.091523 1.755985 0.000000 10 C 2.751059 1.521301 2.158029 2.130777 0.000000 11 H 2.437497 2.163366 3.054378 2.597534 1.091668 12 C 3.741815 2.563583 2.683215 3.435122 1.511583 13 H 3.524949 2.845576 2.974810 3.866527 2.137344 14 H 4.392254 2.792549 2.477908 3.625565 2.148865 15 H 4.496453 3.489087 3.700053 4.228947 2.144145 16 O 1.949560 2.460479 2.777330 3.364965 2.997586 17 O 3.200610 2.867347 2.605893 3.842044 3.530680 18 H 3.618424 3.643099 3.394469 4.526362 4.427486 19 O 3.869282 2.366204 2.799530 2.378507 1.465800 20 O 4.693141 3.541553 4.032009 3.580683 2.296162 11 12 13 14 15 11 H 0.000000 12 C 2.155156 0.000000 13 H 2.499977 1.087418 0.000000 14 H 3.058799 1.090152 1.766594 0.000000 15 H 2.473986 1.088190 1.773420 1.775937 0.000000 16 O 3.096164 3.176192 2.514457 3.637284 4.085209 17 O 3.996505 3.308408 2.653905 3.348840 4.313853 18 H 4.804413 4.250394 3.520501 4.293110 5.231155 19 O 2.046433 2.427742 3.371033 2.698337 2.660172 20 O 2.439908 2.880697 3.841873 3.312837 2.588107 16 17 18 19 20 16 O 0.000000 17 O 1.427133 0.000000 18 H 1.871341 0.961862 0.000000 19 O 4.401448 4.807661 5.716168 0.000000 20 O 5.263305 5.769511 6.693504 1.298855 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 -2.157880 -2.502305 -0.185714 2 6 0 -2.442643 -1.451586 -0.142293 3 1 0 -2.678312 -1.123904 -1.154202 4 1 0 -3.335353 -1.364500 0.476348 5 6 0 -1.310115 -0.626941 0.443978 6 1 0 -1.079856 -0.988718 1.450102 7 6 0 -0.048476 -0.689545 -0.409002 8 1 0 -0.260251 -0.296061 -1.404098 9 1 0 0.208129 -1.743818 -0.527682 10 6 0 1.150115 0.024499 0.197526 11 1 0 1.204980 -0.158464 1.272353 12 6 0 1.241576 1.503952 -0.098681 13 1 0 0.393446 2.017783 0.347559 14 1 0 1.221919 1.676420 -1.174925 15 1 0 2.163283 1.910657 0.312664 16 8 0 -1.718260 0.709059 0.735413 17 8 0 -2.041241 1.370663 -0.487154 18 1 0 -2.996883 1.450328 -0.412437 19 8 0 2.317191 -0.655273 -0.372048 20 8 0 3.414064 -0.354411 0.255148 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0473053 0.8644508 0.7325444 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.4834052515 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.4711298871 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000391 0.000000 -0.000152 Ang= 0.05 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) = -497.864919839 A.U. after 13 cycles NFock= 13 Conv=0.60D-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 0.000002505 -0.000000200 -0.000000579 2 6 -0.000014278 -0.000022632 0.000010609 3 1 0.000007610 0.000000145 0.000004267 4 1 0.000000744 0.000002914 -0.000008016 5 6 0.000015415 0.000036773 0.000002559 6 1 -0.000002516 -0.000007505 -0.000028572 7 6 -0.000034758 0.000014348 -0.000021784 8 1 -0.000008715 -0.000001082 0.000029252 9 1 -0.000005453 -0.000018048 0.000000858 10 6 0.000069534 0.000019047 -0.000018956 11 1 -0.000011450 -0.000021254 -0.000017915 12 6 -0.000043988 -0.000009271 -0.000000583 13 1 0.000017754 -0.000000152 -0.000000456 14 1 0.000003078 0.000008221 0.000009739 15 1 -0.000006195 0.000006560 -0.000001108 16 8 0.000005116 -0.000033017 -0.000025384 17 8 -0.000020835 0.000017806 0.000039902 18 1 0.000019985 0.000005607 -0.000012058 19 8 -0.000153732 0.000030205 -0.000033020 20 8 0.000160180 -0.000028465 0.000071245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160180 RMS 0.000035951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176444 RMS 0.000021791 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= -9.50D-07 DEPred=-6.97D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.24D-02 DXMaxT set to 5.01D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00395 0.00416 0.00503 0.00563 Eigenvalues --- 0.00685 0.01385 0.03628 0.03984 0.04223 Eigenvalues --- 0.04755 0.04860 0.05056 0.05601 0.05709 Eigenvalues --- 0.05755 0.05850 0.07623 0.08009 0.08553 Eigenvalues --- 0.12400 0.15873 0.15914 0.16001 0.16013 Eigenvalues --- 0.16037 0.16131 0.16414 0.17054 0.18567 Eigenvalues --- 0.20332 0.21017 0.24145 0.26028 0.28319 Eigenvalues --- 0.29488 0.30026 0.30716 0.32001 0.33825 Eigenvalues --- 0.33993 0.34052 0.34123 0.34153 0.34162 Eigenvalues --- 0.34259 0.34323 0.34578 0.35246 0.35559 Eigenvalues --- 0.36805 0.43844 0.52533 0.73184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.49445768D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52338 -0.62464 0.15545 -0.04272 -0.01147 Iteration 1 RMS(Cart)= 0.00560795 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 0.00000 -0.00002 0.00001 -0.00001 2.05882 R2 2.05874 0.00001 -0.00001 0.00000 -0.00001 2.05873 R3 2.05905 0.00001 -0.00003 0.00003 0.00000 2.05905 R4 2.86988 0.00001 0.00003 0.00003 0.00006 2.86994 R5 2.06680 0.00003 -0.00002 0.00007 0.00005 2.06685 R6 2.88035 0.00002 -0.00007 0.00013 0.00006 2.88041 R7 2.69669 -0.00001 0.00003 -0.00001 0.00002 2.69671 R8 2.06136 0.00002 -0.00002 0.00006 0.00004 2.06140 R9 2.06268 0.00002 -0.00003 0.00006 0.00003 2.06271 R10 2.87484 -0.00003 -0.00011 -0.00003 -0.00014 2.87470 R11 2.06295 0.00002 0.00001 0.00005 0.00006 2.06301 R12 2.85648 0.00001 0.00001 0.00000 0.00001 2.85649 R13 2.76996 0.00001 -0.00018 0.00007 -0.00011 2.76985 R14 2.05492 0.00001 -0.00002 0.00003 0.00001 2.05493 R15 2.06009 0.00001 -0.00005 0.00003 -0.00002 2.06006 R16 2.05638 0.00001 -0.00001 0.00003 0.00002 2.05640 R17 2.69689 0.00004 -0.00001 0.00004 0.00002 2.69691 R18 1.81766 0.00002 -0.00004 0.00004 0.00000 1.81765 R19 2.45448 -0.00018 0.00014 -0.00023 -0.00009 2.45438 A1 1.88557 0.00000 -0.00002 0.00005 0.00003 1.88560 A2 1.89004 0.00000 0.00000 -0.00001 -0.00001 1.89004 A3 1.92213 0.00000 0.00003 0.00006 0.00009 1.92222 A4 1.90296 0.00000 0.00001 -0.00002 -0.00001 1.90295 A5 1.93538 0.00001 0.00000 0.00002 0.00002 1.93540 A6 1.92666 -0.00001 -0.00003 -0.00009 -0.00012 1.92654 A7 1.90976 0.00000 0.00005 -0.00017 -0.00012 1.90964 A8 1.95943 -0.00001 -0.00016 0.00002 -0.00015 1.95929 A9 1.95403 0.00001 -0.00018 0.00011 -0.00007 1.95395 A10 1.90388 0.00001 0.00014 -0.00001 0.00014 1.90401 A11 1.75384 0.00000 0.00004 -0.00014 -0.00010 1.75374 A12 1.97086 0.00000 0.00015 0.00016 0.00031 1.97117 A13 1.91240 0.00001 -0.00004 0.00004 0.00000 1.91239 A14 1.87037 0.00000 -0.00010 -0.00001 -0.00011 1.87026 A15 1.99298 0.00000 0.00030 0.00018 0.00048 1.99346 A16 1.87011 0.00000 0.00007 -0.00009 -0.00002 1.87009 A17 1.92554 0.00000 -0.00016 0.00001 -0.00015 1.92540 A18 1.88754 0.00000 -0.00009 -0.00015 -0.00023 1.88731 A19 1.93208 -0.00001 -0.00012 0.00004 -0.00008 1.93200 A20 2.01411 0.00003 0.00015 0.00023 0.00038 2.01449 A21 1.82835 -0.00001 -0.00030 -0.00007 -0.00037 1.82798 A22 1.93257 0.00000 -0.00002 0.00012 0.00010 1.93267 A23 1.83883 0.00001 0.00010 -0.00009 0.00001 1.83885 A24 1.90665 -0.00002 0.00017 -0.00028 -0.00011 1.90654 A25 1.91227 -0.00001 -0.00006 -0.00009 -0.00015 1.91212 A26 1.92539 0.00001 0.00015 0.00003 0.00018 1.92557 A27 1.92088 0.00001 -0.00020 0.00004 -0.00016 1.92072 A28 1.89264 0.00000 -0.00004 -0.00007 -0.00010 1.89253 A29 1.90593 0.00000 0.00004 0.00008 0.00012 1.90605 A30 1.90639 0.00000 0.00010 0.00002 0.00012 1.90651 A31 1.90053 0.00002 0.00006 -0.00004 0.00002 1.90055 A32 1.76879 -0.00001 0.00017 -0.00041 -0.00024 1.76855 A33 1.95771 -0.00005 -0.00010 0.00003 -0.00006 1.95765 D1 -1.03533 0.00000 0.00064 -0.00004 0.00059 -1.03474 D2 1.08113 0.00000 0.00075 -0.00016 0.00058 1.08171 D3 -2.96397 0.00000 0.00066 0.00016 0.00082 -2.96315 D4 -3.12147 0.00000 0.00064 -0.00016 0.00048 -3.12099 D5 -1.00501 0.00000 0.00075 -0.00027 0.00047 -1.00454 D6 1.23308 0.00000 0.00066 0.00005 0.00071 1.23379 D7 1.05083 0.00000 0.00064 -0.00008 0.00056 1.05139 D8 -3.11590 0.00000 0.00075 -0.00019 0.00055 -3.11534 D9 -0.87780 0.00000 0.00066 0.00013 0.00079 -0.87702 D10 1.05772 0.00001 0.00132 0.00113 0.00245 1.06017 D11 -0.96573 0.00000 0.00131 0.00123 0.00254 -0.96319 D12 -3.05564 0.00001 0.00130 0.00131 0.00261 -3.05303 D13 -3.10563 0.00000 0.00137 0.00093 0.00230 -3.10333 D14 1.15411 0.00000 0.00136 0.00102 0.00238 1.15649 D15 -0.93580 0.00000 0.00135 0.00110 0.00245 -0.93335 D16 -1.17146 0.00000 0.00158 0.00084 0.00242 -1.16904 D17 3.08828 0.00000 0.00157 0.00093 0.00251 3.09078 D18 0.99837 0.00000 0.00156 0.00102 0.00258 1.00094 D19 -1.13701 -0.00001 -0.00031 -0.00096 -0.00127 -1.13829 D20 3.12062 0.00000 -0.00031 -0.00074 -0.00105 3.11957 D21 1.09500 -0.00001 -0.00056 -0.00072 -0.00128 1.09372 D22 0.70960 0.00001 0.00495 0.00265 0.00761 0.71721 D23 -1.50253 -0.00001 0.00495 0.00227 0.00722 -1.49531 D24 2.68353 0.00001 0.00486 0.00254 0.00740 2.69093 D25 2.87239 0.00002 0.00500 0.00285 0.00785 2.88023 D26 0.66026 0.00000 0.00500 0.00246 0.00746 0.66772 D27 -1.43686 0.00002 0.00491 0.00273 0.00763 -1.42923 D28 -1.37063 0.00001 0.00495 0.00265 0.00760 -1.36303 D29 2.70042 -0.00001 0.00495 0.00227 0.00721 2.70764 D30 0.60330 0.00001 0.00486 0.00254 0.00739 0.61069 D31 1.11752 0.00000 0.00188 0.00005 0.00193 1.11945 D32 -0.96484 0.00001 0.00187 0.00018 0.00204 -0.96280 D33 -3.06971 0.00001 0.00177 0.00011 0.00188 -3.06782 D34 -1.09436 -0.00001 0.00194 -0.00030 0.00163 -1.09272 D35 3.10646 0.00000 0.00192 -0.00018 0.00175 3.10821 D36 1.00160 -0.00001 0.00182 -0.00024 0.00159 1.00318 D37 -3.11190 -0.00001 0.00172 -0.00009 0.00162 -3.11027 D38 1.08892 0.00000 0.00170 0.00003 0.00173 1.09066 D39 -1.01594 -0.00001 0.00161 -0.00003 0.00157 -1.01436 D40 -2.90451 0.00001 0.00040 0.00026 0.00065 -2.90386 D41 -0.86538 0.00000 0.00017 0.00024 0.00041 -0.86497 D42 1.21136 -0.00001 0.00030 0.00018 0.00048 1.21184 D43 1.91597 0.00002 0.00021 0.00098 0.00119 1.91715 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.023014 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-2.650561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.161148 -2.489977 0.199103 2 6 0 2.444114 -1.439134 0.147807 3 1 0 2.685521 -1.105184 1.156302 4 1 0 3.332880 -1.354408 -0.476809 5 6 0 1.306917 -0.619417 -0.436417 6 1 0 1.070774 -0.987855 -1.438779 7 6 0 0.050870 -0.678208 0.425102 8 1 0 0.267952 -0.275978 1.415570 9 1 0 -0.202083 -1.732166 0.554105 10 6 0 -1.153816 0.027333 -0.179107 11 1 0 -1.219718 -0.170970 -1.250620 12 6 0 -1.242891 1.510808 0.097054 13 1 0 -0.400505 2.018607 -0.366641 14 1 0 -1.210403 1.698817 1.170367 15 1 0 -2.169800 1.910888 -0.309094 16 8 0 1.711850 0.715079 -0.739048 17 8 0 2.040439 1.385381 0.477286 18 1 0 2.995437 1.466584 0.396274 19 8 0 -2.314613 -0.644506 0.412144 20 8 0 -3.417889 -0.353257 -0.208218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089482 0.000000 3 H 1.763193 1.089432 0.000000 4 H 1.766162 1.089601 1.774327 0.000000 5 C 2.152345 1.518707 2.161775 2.155544 0.000000 6 H 2.475468 2.146386 3.058696 2.485332 1.093728 7 C 2.790494 2.526562 2.767372 3.470199 1.524246 8 H 3.156862 2.774137 2.568938 3.760039 2.151105 9 H 2.507023 2.693196 3.015627 3.701547 2.120476 10 C 4.179579 3.899038 4.219765 4.704070 2.557283 11 H 4.348534 4.121590 4.681552 4.767123 2.692195 12 C 5.253967 4.722154 4.837131 5.429223 3.365110 13 H 5.216269 4.506938 4.647686 5.032647 3.143140 14 H 5.464129 4.924212 4.800088 5.716362 3.780590 15 H 6.195401 5.720106 5.900697 6.400764 4.301885 16 O 3.369626 2.441999 2.802454 2.641834 1.427038 17 O 3.887204 2.872176 2.660847 3.176026 2.322095 18 H 4.048369 2.967978 2.699571 2.972228 2.809960 19 O 4.845986 4.831851 5.076153 5.760935 3.719699 20 O 5.988083 5.972349 6.299121 6.829885 4.737795 6 7 8 9 10 6 H 0.000000 7 C 2.147123 0.000000 8 H 3.049361 1.090844 0.000000 9 H 2.479062 1.091537 1.756000 0.000000 10 C 2.750669 1.521225 2.157873 2.130547 0.000000 11 H 2.439069 2.163268 3.054957 2.594214 1.091700 12 C 3.735658 2.563830 2.685840 3.436430 1.511587 13 H 3.514677 2.846649 2.981314 3.867227 2.137246 14 H 4.385158 2.792217 2.479007 3.628792 2.148986 15 H 4.492240 3.489103 3.701282 4.229523 2.144038 16 O 1.949509 2.460762 2.776584 3.365173 2.999762 17 O 3.200594 2.866969 2.604266 3.841081 3.532480 18 H 3.618842 3.642999 3.393326 4.525599 4.429312 19 O 3.873583 2.365758 2.795052 2.380323 1.465740 20 O 4.697349 3.541042 4.028410 3.581052 2.296023 11 12 13 14 15 11 H 0.000000 12 C 2.155258 0.000000 13 H 2.499355 1.087423 0.000000 14 H 3.058981 1.090139 1.766521 0.000000 15 H 2.474522 1.088201 1.773506 1.776012 0.000000 16 O 3.104976 3.172183 2.509963 3.626730 4.084364 17 O 4.004561 3.307653 2.659209 3.338650 4.315167 18 H 4.812627 4.249107 3.524087 4.282784 5.232077 19 O 2.046415 2.427601 3.370829 2.699138 2.659171 20 O 2.439628 2.880720 3.841282 3.314287 2.587326 16 17 18 19 20 16 O 0.000000 17 O 1.427146 0.000000 18 H 1.871180 0.961861 0.000000 19 O 4.402967 4.805327 5.714331 0.000000 20 O 5.266625 5.769413 6.693876 1.298805 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 -2.157263 -2.503493 -0.177612 2 6 0 -2.442195 -1.452637 -0.139047 3 1 0 -2.676509 -1.129250 -1.152645 4 1 0 -3.335766 -1.363032 0.477988 5 6 0 -1.310669 -0.625270 0.445403 6 1 0 -1.081521 -0.983213 1.453177 7 6 0 -0.048085 -0.690745 -0.406019 8 1 0 -0.258313 -0.298861 -1.402097 9 1 0 0.207425 -1.745545 -0.522479 10 6 0 1.150950 0.022761 0.200074 11 1 0 1.209084 -0.164629 1.273998 12 6 0 1.239858 1.503517 -0.090362 13 1 0 0.393238 2.014626 0.361846 14 1 0 1.215166 1.680650 -1.165731 15 1 0 2.163078 1.909141 0.318680 16 8 0 -1.719886 0.711563 0.731506 17 8 0 -2.040324 1.369052 -0.493962 18 1 0 -2.996026 1.449551 -0.420950 19 8 0 2.317179 -0.653158 -0.375632 20 8 0 3.415313 -0.353921 0.250030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0484045 0.8643197 0.7324755 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.4885521757 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.4762756349 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 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000277 0.000019 -0.000089 Ang= 0.03 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) = -497.864920081 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.000003272 -0.000001052 0.000001481 2 6 -0.000008091 -0.000001555 0.000009640 3 1 0.000009934 0.000001898 0.000010701 4 1 0.000003160 0.000001620 -0.000005446 5 6 0.000007231 0.000032716 -0.000031806 6 1 -0.000007534 -0.000009212 -0.000017364 7 6 -0.000024242 0.000018187 -0.000017412 8 1 -0.000003639 0.000000943 0.000016458 9 1 -0.000002797 -0.000011515 0.000004673 10 6 0.000077989 0.000018787 -0.000015302 11 1 -0.000008806 -0.000011062 -0.000009608 12 6 -0.000015447 -0.000005072 -0.000017290 13 1 -0.000002232 0.000014878 0.000010436 14 1 -0.000001258 0.000001045 0.000010641 15 1 0.000001330 0.000005704 -0.000001586 16 8 -0.000014810 -0.000054664 -0.000011941 17 8 0.000003594 0.000006673 0.000019674 18 1 0.000019425 0.000010973 0.000009703 19 8 -0.000134595 0.000005363 -0.000017291 20 8 0.000104059 -0.000024655 0.000051640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134595 RMS 0.000028759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118667 RMS 0.000017366 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= -2.42D-07 DEPred=-2.65D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 2.45D-02 DXMaxT set to 5.01D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00396 0.00416 0.00501 0.00561 Eigenvalues --- 0.00682 0.01381 0.03623 0.04019 0.04144 Eigenvalues --- 0.04771 0.04860 0.05032 0.05600 0.05708 Eigenvalues --- 0.05775 0.05846 0.07620 0.08018 0.08551 Eigenvalues --- 0.12406 0.15862 0.15940 0.16001 0.16033 Eigenvalues --- 0.16119 0.16170 0.16365 0.17017 0.18559 Eigenvalues --- 0.20365 0.21048 0.24134 0.26231 0.28315 Eigenvalues --- 0.29434 0.30038 0.30683 0.32025 0.33782 Eigenvalues --- 0.33955 0.33997 0.34126 0.34154 0.34168 Eigenvalues --- 0.34254 0.34345 0.34612 0.35159 0.35735 Eigenvalues --- 0.37588 0.43897 0.51896 0.69638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.31045204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01764 -0.14657 -0.09391 0.15297 0.06987 Iteration 1 RMS(Cart)= 0.00153376 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000119 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 2.05882 0.00000 0.00001 -0.00001 0.00000 2.05882 R2 2.05873 0.00001 0.00003 -0.00001 0.00002 2.05875 R3 2.05905 0.00001 0.00002 -0.00001 0.00001 2.05906 R4 2.86994 0.00001 0.00002 -0.00003 -0.00001 2.86993 R5 2.06685 0.00002 0.00005 0.00000 0.00005 2.06690 R6 2.88041 0.00002 0.00005 -0.00002 0.00004 2.88044 R7 2.69671 -0.00003 -0.00005 -0.00005 -0.00010 2.69661 R8 2.06140 0.00001 0.00004 -0.00002 0.00003 2.06143 R9 2.06271 0.00001 0.00004 -0.00001 0.00003 2.06273 R10 2.87470 -0.00002 0.00002 -0.00006 -0.00005 2.87465 R11 2.06301 0.00001 0.00003 -0.00002 0.00001 2.06303 R12 2.85649 0.00002 0.00004 -0.00003 0.00002 2.85650 R13 2.76985 0.00005 0.00007 0.00014 0.00021 2.77006 R14 2.05493 0.00000 0.00003 -0.00003 0.00000 2.05494 R15 2.06006 0.00001 0.00004 -0.00001 0.00003 2.06010 R16 2.05640 0.00000 0.00002 -0.00002 -0.00001 2.05640 R17 2.69691 0.00004 0.00002 0.00012 0.00014 2.69705 R18 1.81765 0.00002 0.00004 -0.00002 0.00002 1.81767 R19 2.45438 -0.00012 -0.00017 -0.00004 -0.00021 2.45417 A1 1.88560 0.00000 0.00000 0.00003 0.00003 1.88563 A2 1.89004 0.00000 -0.00001 0.00002 0.00001 1.89005 A3 1.92222 0.00000 -0.00001 -0.00002 -0.00003 1.92219 A4 1.90295 0.00000 -0.00002 -0.00001 -0.00003 1.90292 A5 1.93540 0.00001 0.00005 0.00000 0.00005 1.93545 A6 1.92654 -0.00001 -0.00002 -0.00002 -0.00003 1.92650 A7 1.90964 0.00001 0.00003 0.00001 0.00004 1.90968 A8 1.95929 -0.00001 0.00006 -0.00006 -0.00001 1.95928 A9 1.95395 -0.00001 0.00007 -0.00008 -0.00002 1.95393 A10 1.90401 0.00000 -0.00003 0.00000 -0.00002 1.90399 A11 1.75374 0.00000 0.00001 0.00007 0.00008 1.75382 A12 1.97117 0.00002 -0.00013 0.00008 -0.00006 1.97111 A13 1.91239 0.00000 0.00009 -0.00001 0.00008 1.91247 A14 1.87026 -0.00001 0.00003 -0.00006 -0.00003 1.87023 A15 1.99346 0.00002 -0.00019 0.00017 -0.00002 1.99344 A16 1.87009 0.00000 -0.00005 -0.00002 -0.00007 1.87002 A17 1.92540 -0.00001 0.00009 -0.00003 0.00006 1.92545 A18 1.88731 -0.00001 0.00004 -0.00007 -0.00003 1.88728 A19 1.93200 -0.00001 0.00004 0.00001 0.00005 1.93205 A20 2.01449 0.00003 -0.00005 0.00012 0.00007 2.01455 A21 1.82798 -0.00001 0.00005 -0.00005 0.00000 1.82798 A22 1.93267 0.00000 0.00005 0.00007 0.00012 1.93279 A23 1.83885 0.00001 -0.00001 -0.00008 -0.00009 1.83876 A24 1.90654 -0.00002 -0.00008 -0.00010 -0.00018 1.90636 A25 1.91212 0.00003 0.00001 0.00016 0.00018 1.91230 A26 1.92557 -0.00001 -0.00005 -0.00007 -0.00012 1.92545 A27 1.92072 0.00000 0.00013 -0.00005 0.00008 1.92080 A28 1.89253 -0.00001 0.00000 -0.00004 -0.00005 1.89249 A29 1.90605 -0.00001 -0.00003 -0.00001 -0.00003 1.90601 A30 1.90651 0.00000 -0.00006 0.00000 -0.00006 1.90645 A31 1.90055 0.00000 -0.00003 0.00000 -0.00003 1.90052 A32 1.76855 0.00003 0.00004 0.00002 0.00006 1.76861 A33 1.95765 -0.00001 -0.00007 0.00008 0.00001 1.95765 D1 -1.03474 0.00000 -0.00037 -0.00002 -0.00040 -1.03514 D2 1.08171 0.00000 -0.00036 -0.00005 -0.00040 1.08131 D3 -2.96315 0.00000 -0.00043 -0.00007 -0.00050 -2.96365 D4 -3.12099 0.00000 -0.00040 -0.00004 -0.00045 -3.12144 D5 -1.00454 0.00000 -0.00039 -0.00007 -0.00045 -1.00499 D6 1.23379 0.00000 -0.00046 -0.00009 -0.00055 1.23324 D7 1.05139 0.00000 -0.00040 -0.00002 -0.00042 1.05097 D8 -3.11534 0.00000 -0.00038 -0.00004 -0.00043 -3.11577 D9 -0.87702 0.00000 -0.00046 -0.00006 -0.00052 -0.87754 D10 1.06017 -0.00001 -0.00048 0.00009 -0.00039 1.05978 D11 -0.96319 0.00000 -0.00048 0.00015 -0.00033 -0.96352 D12 -3.05303 0.00000 -0.00044 0.00017 -0.00027 -3.05329 D13 -3.10333 0.00000 -0.00043 0.00007 -0.00036 -3.10369 D14 1.15649 0.00000 -0.00043 0.00013 -0.00030 1.15619 D15 -0.93335 0.00000 -0.00039 0.00015 -0.00024 -0.93358 D16 -1.16904 0.00001 -0.00051 0.00020 -0.00031 -1.16936 D17 3.09078 0.00001 -0.00051 0.00026 -0.00025 3.09053 D18 1.00094 0.00001 -0.00047 0.00028 -0.00019 1.00076 D19 -1.13829 0.00001 0.00031 -0.00019 0.00012 -1.13817 D20 3.11957 0.00000 0.00025 -0.00021 0.00004 3.11961 D21 1.09372 0.00000 0.00033 -0.00029 0.00005 1.09377 D22 0.71721 0.00000 -0.00228 0.00038 -0.00190 0.71531 D23 -1.49531 -0.00002 -0.00233 0.00017 -0.00217 -1.49748 D24 2.69093 -0.00001 -0.00224 0.00026 -0.00198 2.68895 D25 2.88023 0.00001 -0.00224 0.00047 -0.00176 2.87847 D26 0.66772 -0.00001 -0.00229 0.00026 -0.00203 0.66569 D27 -1.42923 0.00001 -0.00220 0.00036 -0.00185 -1.43108 D28 -1.36303 0.00000 -0.00223 0.00040 -0.00183 -1.36486 D29 2.70764 -0.00001 -0.00228 0.00019 -0.00210 2.70554 D30 0.61069 0.00000 -0.00219 0.00028 -0.00191 0.60878 D31 1.11945 0.00000 -0.00096 -0.00003 -0.00099 1.11846 D32 -0.96280 0.00000 -0.00094 -0.00003 -0.00097 -0.96377 D33 -3.06782 0.00001 -0.00091 0.00004 -0.00087 -3.06869 D34 -1.09272 -0.00001 -0.00101 -0.00021 -0.00122 -1.09394 D35 3.10821 -0.00001 -0.00099 -0.00021 -0.00120 3.10701 D36 1.00318 0.00000 -0.00096 -0.00014 -0.00110 1.00208 D37 -3.11027 -0.00001 -0.00098 -0.00009 -0.00107 -3.11135 D38 1.09066 -0.00001 -0.00096 -0.00010 -0.00105 1.08960 D39 -1.01436 0.00000 -0.00093 -0.00002 -0.00095 -1.01532 D40 -2.90386 0.00001 -0.00006 0.00041 0.00035 -2.90352 D41 -0.86497 0.00000 0.00000 0.00036 0.00036 -0.86460 D42 1.21184 -0.00001 0.00001 0.00035 0.00036 1.21221 D43 1.91715 0.00001 0.00035 0.00054 0.00089 1.91804 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006713 0.001800 NO RMS Displacement 0.001534 0.001200 NO Predicted change in Energy=-3.586746D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160725 -2.490066 0.200747 2 6 0 2.444082 -1.439394 0.148151 3 1 0 2.686080 -1.104380 1.156163 4 1 0 3.332617 -1.355702 -0.476947 5 6 0 1.306959 -0.619932 -0.436568 6 1 0 1.070525 -0.989146 -1.438605 7 6 0 0.051036 -0.677742 0.425232 8 1 0 0.268399 -0.275100 1.415488 9 1 0 -0.202286 -1.731549 0.554864 10 6 0 -1.153475 0.027849 -0.179205 11 1 0 -1.218581 -0.169508 -1.250948 12 6 0 -1.243603 1.510992 0.098442 13 1 0 -0.400628 2.019789 -0.363089 14 1 0 -1.213108 1.697694 1.172059 15 1 0 -2.169954 1.911236 -0.308810 16 8 0 1.712095 0.714207 -0.740254 17 8 0 2.041106 1.385321 0.475603 18 1 0 2.996020 1.467027 0.393999 19 8 0 -2.314520 -0.645087 0.410584 20 8 0 -3.417305 -0.354073 -0.210527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089481 0.000000 3 H 1.763220 1.089443 0.000000 4 H 1.766177 1.089608 1.774323 0.000000 5 C 2.152321 1.518704 2.161818 2.155522 0.000000 6 H 2.475635 2.146433 3.058777 2.485198 1.093755 7 C 2.790286 2.526570 2.767623 3.470206 1.524266 8 H 3.156354 2.774044 2.569074 3.760112 2.151192 9 H 2.506904 2.693332 3.016216 3.701545 2.120484 10 C 4.179495 3.899023 4.219874 4.704028 2.557263 11 H 4.348805 4.121309 4.681298 4.766501 2.691552 12 C 5.254367 4.722951 4.837495 5.430543 3.366369 13 H 5.217014 4.507737 4.647185 5.034285 3.144739 14 H 5.464753 4.925926 4.801619 5.718921 3.782831 15 H 6.195634 5.720565 5.900945 6.401518 4.302564 16 O 3.369587 2.441939 2.802197 2.641959 1.426986 17 O 3.886963 2.872043 2.660408 3.176250 2.322083 18 H 4.048907 2.968561 2.699832 2.973154 2.810367 19 O 4.845182 4.831572 5.076696 5.760454 3.719329 20 O 5.987155 5.971803 6.299374 6.829032 4.737135 6 7 8 9 10 6 H 0.000000 7 C 2.147143 0.000000 8 H 3.049446 1.090859 0.000000 9 H 2.478937 1.091552 1.755979 0.000000 10 C 2.750735 1.521200 2.157904 2.130516 0.000000 11 H 2.438653 2.163287 3.054855 2.594953 1.091706 12 C 3.737432 2.563872 2.685309 3.436093 1.511596 13 H 3.517772 2.846423 2.979505 3.867107 2.137385 14 H 4.387443 2.792580 2.479120 3.628002 2.148918 15 H 4.493257 3.489186 3.701193 4.229365 2.144102 16 O 1.949544 2.460691 2.776727 3.365102 2.999559 17 O 3.200674 2.866905 2.604395 3.841090 3.532258 18 H 3.619220 3.643342 3.393871 4.526138 4.429232 19 O 3.872519 2.365826 2.796103 2.379653 1.465851 20 O 4.695967 3.540952 4.029215 3.580448 2.296034 11 12 13 14 15 11 H 0.000000 12 C 2.155356 0.000000 13 H 2.500073 1.087425 0.000000 14 H 3.058992 1.090156 1.766507 0.000000 15 H 2.474314 1.088198 1.773483 1.775986 0.000000 16 O 3.103324 3.174024 2.512050 3.630564 4.085257 17 O 4.003003 3.308679 2.658574 3.342534 4.315659 18 H 4.811129 4.250140 3.523627 4.286647 5.232451 19 O 2.046447 2.427544 3.370922 2.698439 2.659551 20 O 2.439452 2.880782 3.841723 3.313574 2.587889 16 17 18 19 20 16 O 0.000000 17 O 1.427217 0.000000 18 H 1.871291 0.961871 0.000000 19 O 4.402923 4.806065 5.715167 0.000000 20 O 5.266173 5.769793 6.694221 1.298693 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 -2.156709 -2.503376 -0.179912 2 6 0 -2.442037 -1.452684 -0.139863 3 1 0 -2.677061 -1.128080 -1.152918 4 1 0 -3.335307 -1.364197 0.477782 5 6 0 -1.310520 -0.625655 0.445078 6 1 0 -1.080964 -0.984526 1.452458 7 6 0 -0.048156 -0.690029 -0.406790 8 1 0 -0.258779 -0.297585 -1.402580 9 1 0 0.207713 -1.744669 -0.524061 10 6 0 1.150773 0.023438 0.199498 11 1 0 1.208230 -0.163165 1.273603 12 6 0 1.240716 1.503891 -0.092205 13 1 0 0.393574 2.015910 0.357996 14 1 0 1.217899 1.679874 -1.167821 15 1 0 2.163416 1.909627 0.317891 16 8 0 -1.719912 0.710790 0.732480 17 8 0 -2.040913 1.369276 -0.492389 18 1 0 -2.996528 1.450274 -0.418669 19 8 0 2.317174 -0.653481 -0.374965 20 8 0 3.414883 -0.354567 0.251364 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0478591 0.8642969 0.7324477 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.4767905147 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.4645153840 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 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000002 0.000010 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864920150 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.000000551 -0.000002989 0.000002401 2 6 -0.000000105 -0.000008189 0.000000788 3 1 0.000000362 0.000001080 0.000002450 4 1 0.000001124 -0.000000532 -0.000001384 5 6 0.000000782 0.000018459 0.000000066 6 1 -0.000001852 -0.000000042 -0.000000792 7 6 -0.000009374 0.000000161 -0.000004274 8 1 0.000001099 -0.000000404 0.000002885 9 1 -0.000001154 -0.000002570 0.000000693 10 6 0.000031433 0.000008469 -0.000009978 11 1 -0.000004801 -0.000001690 -0.000001545 12 6 -0.000002559 -0.000007814 -0.000004441 13 1 0.000008905 0.000001876 -0.000001508 14 1 -0.000000401 0.000000488 0.000003976 15 1 -0.000001449 0.000002547 -0.000001606 16 8 -0.000008942 -0.000001927 0.000000954 17 8 -0.000005708 -0.000002095 -0.000001192 18 1 0.000007193 -0.000000627 -0.000002222 19 8 -0.000034149 -0.000003282 0.000007190 20 8 0.000019044 -0.000000919 0.000007539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034149 RMS 0.000007937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020074 RMS 0.000005014 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.90D-08 DEPred=-3.59D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 6.96D-03 DXMaxT set to 5.01D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00364 0.00405 0.00459 0.00567 Eigenvalues --- 0.00685 0.01442 0.03579 0.04045 0.04147 Eigenvalues --- 0.04745 0.04844 0.05058 0.05592 0.05710 Eigenvalues --- 0.05744 0.05831 0.07661 0.08068 0.08555 Eigenvalues --- 0.12430 0.15665 0.15885 0.15980 0.16009 Eigenvalues --- 0.16053 0.16160 0.16408 0.16741 0.18648 Eigenvalues --- 0.20414 0.20688 0.24953 0.26037 0.28229 Eigenvalues --- 0.29012 0.30180 0.30844 0.32006 0.33797 Eigenvalues --- 0.33889 0.34005 0.34119 0.34135 0.34161 Eigenvalues --- 0.34266 0.34320 0.34605 0.34924 0.35958 Eigenvalues --- 0.37556 0.43954 0.52621 0.58602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.80677096D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01453 0.15572 -0.18395 -0.00155 0.01526 Iteration 1 RMS(Cart)= 0.00084862 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 0.00000 0.00000 0.00000 0.00000 2.05883 R2 2.05875 0.00000 0.00000 0.00001 0.00001 2.05876 R3 2.05906 0.00000 0.00000 0.00000 0.00001 2.05907 R4 2.86993 0.00001 0.00001 0.00002 0.00003 2.86997 R5 2.06690 0.00000 0.00001 0.00000 0.00001 2.06691 R6 2.88044 -0.00001 0.00001 -0.00001 0.00000 2.88044 R7 2.69661 0.00000 0.00000 -0.00003 -0.00003 2.69658 R8 2.06143 0.00000 0.00001 0.00000 0.00001 2.06144 R9 2.06273 0.00000 0.00001 0.00000 0.00001 2.06275 R10 2.87465 -0.00001 -0.00002 -0.00004 -0.00007 2.87458 R11 2.06303 0.00000 0.00001 0.00000 0.00001 2.06304 R12 2.85650 -0.00001 0.00000 -0.00002 -0.00001 2.85649 R13 2.77006 0.00002 -0.00001 0.00010 0.00009 2.77015 R14 2.05494 0.00001 0.00000 0.00001 0.00001 2.05495 R15 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R16 2.05640 0.00000 0.00001 0.00000 0.00001 2.05640 R17 2.69705 0.00000 0.00001 0.00002 0.00003 2.69708 R18 1.81767 0.00001 0.00001 0.00001 0.00001 1.81769 R19 2.45417 -0.00002 -0.00003 -0.00003 -0.00006 2.45411 A1 1.88563 0.00000 0.00000 0.00000 0.00000 1.88563 A2 1.89005 0.00000 0.00000 0.00001 0.00001 1.89006 A3 1.92219 0.00000 0.00001 0.00002 0.00003 1.92222 A4 1.90292 0.00000 0.00000 -0.00001 -0.00001 1.90291 A5 1.93545 0.00000 0.00001 -0.00001 -0.00001 1.93544 A6 1.92650 0.00000 -0.00002 0.00000 -0.00002 1.92648 A7 1.90968 0.00000 -0.00002 0.00002 0.00001 1.90969 A8 1.95928 0.00000 -0.00002 0.00000 -0.00003 1.95926 A9 1.95393 0.00001 -0.00001 0.00000 -0.00001 1.95393 A10 1.90399 0.00000 0.00002 -0.00004 -0.00002 1.90397 A11 1.75382 0.00000 -0.00001 0.00001 0.00000 1.75382 A12 1.97111 -0.00001 0.00004 0.00001 0.00005 1.97117 A13 1.91247 0.00000 0.00001 -0.00001 -0.00001 1.91246 A14 1.87023 0.00001 -0.00001 0.00003 0.00001 1.87024 A15 1.99344 -0.00002 0.00006 -0.00004 0.00002 1.99346 A16 1.87002 0.00000 -0.00001 0.00000 -0.00001 1.87001 A17 1.92545 0.00001 -0.00002 0.00001 0.00000 1.92545 A18 1.88728 0.00001 -0.00003 0.00002 -0.00002 1.88727 A19 1.93205 0.00000 -0.00001 0.00002 0.00002 1.93207 A20 2.01455 -0.00001 0.00006 0.00000 0.00006 2.01461 A21 1.82798 0.00001 -0.00006 0.00002 -0.00004 1.82794 A22 1.93279 0.00000 0.00002 0.00001 0.00003 1.93283 A23 1.83876 0.00000 0.00000 -0.00002 -0.00002 1.83874 A24 1.90636 0.00000 -0.00003 -0.00004 -0.00007 1.90629 A25 1.91230 0.00000 -0.00002 0.00005 0.00003 1.91234 A26 1.92545 0.00000 0.00002 -0.00005 -0.00002 1.92542 A27 1.92080 0.00000 -0.00002 0.00001 -0.00001 1.92078 A28 1.89249 0.00000 -0.00002 -0.00001 -0.00003 1.89246 A29 1.90601 0.00000 0.00002 0.00000 0.00002 1.90604 A30 1.90645 0.00000 0.00001 -0.00001 0.00001 1.90646 A31 1.90052 0.00000 0.00001 -0.00001 0.00000 1.90052 A32 1.76861 0.00000 -0.00004 0.00003 -0.00001 1.76860 A33 1.95765 -0.00001 -0.00002 0.00000 -0.00002 1.95763 D1 -1.03514 0.00000 0.00007 -0.00011 -0.00003 -1.03517 D2 1.08131 0.00000 0.00007 -0.00014 -0.00007 1.08124 D3 -2.96365 0.00000 0.00010 -0.00013 -0.00003 -2.96368 D4 -3.12144 0.00000 0.00005 -0.00011 -0.00005 -3.12149 D5 -1.00499 0.00000 0.00005 -0.00014 -0.00009 -1.00508 D6 1.23324 0.00000 0.00008 -0.00013 -0.00005 1.23319 D7 1.05097 0.00000 0.00007 -0.00008 -0.00002 1.05095 D8 -3.11577 0.00000 0.00006 -0.00012 -0.00006 -3.11583 D9 -0.87754 0.00000 0.00010 -0.00011 -0.00001 -0.87756 D10 1.05978 0.00000 0.00037 -0.00007 0.00029 1.06008 D11 -0.96352 0.00000 0.00038 -0.00008 0.00030 -0.96322 D12 -3.05329 0.00000 0.00039 -0.00010 0.00030 -3.05299 D13 -3.10369 0.00000 0.00034 -0.00007 0.00027 -3.10342 D14 1.15619 0.00000 0.00036 -0.00008 0.00027 1.15647 D15 -0.93358 0.00000 0.00037 -0.00010 0.00027 -0.93331 D16 -1.16936 0.00000 0.00036 -0.00008 0.00028 -1.16907 D17 3.09053 0.00000 0.00037 -0.00009 0.00029 3.09082 D18 1.00076 0.00000 0.00039 -0.00010 0.00029 1.00104 D19 -1.13817 0.00000 -0.00020 0.00030 0.00010 -1.13806 D20 3.11961 0.00000 -0.00017 0.00027 0.00010 3.11971 D21 1.09377 0.00000 -0.00020 0.00031 0.00010 1.09387 D22 0.71531 0.00000 0.00108 0.00029 0.00137 0.71667 D23 -1.49748 0.00000 0.00100 0.00025 0.00125 -1.49622 D24 2.68895 0.00001 0.00105 0.00029 0.00133 2.69028 D25 2.87847 0.00000 0.00112 0.00025 0.00137 2.87984 D26 0.66569 0.00000 0.00104 0.00021 0.00125 0.66694 D27 -1.43108 0.00000 0.00109 0.00024 0.00133 -1.42974 D28 -1.36486 0.00000 0.00108 0.00027 0.00135 -1.36351 D29 2.70554 0.00000 0.00100 0.00023 0.00123 2.70677 D30 0.60878 0.00000 0.00105 0.00027 0.00131 0.61009 D31 1.11846 0.00000 0.00025 -0.00030 -0.00006 1.11841 D32 -0.96377 0.00000 0.00027 -0.00030 -0.00003 -0.96380 D33 -3.06869 0.00000 0.00024 -0.00026 -0.00002 -3.06871 D34 -1.09394 0.00000 0.00019 -0.00035 -0.00016 -1.09411 D35 3.10701 0.00000 0.00020 -0.00034 -0.00013 3.10687 D36 1.00208 0.00000 0.00018 -0.00030 -0.00012 1.00196 D37 -3.11135 0.00000 0.00019 -0.00030 -0.00012 -3.11146 D38 1.08960 0.00000 0.00021 -0.00029 -0.00009 1.08952 D39 -1.01532 0.00000 0.00018 -0.00026 -0.00008 -1.01539 D40 -2.90352 0.00000 0.00010 0.00009 0.00018 -2.90333 D41 -0.86460 0.00000 0.00006 0.00012 0.00018 -0.86443 D42 1.21221 0.00000 0.00008 0.00010 0.00017 1.21238 D43 1.91804 0.00000 0.00037 -0.00018 0.00019 1.91823 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002996 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-1.626205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160739 -2.490027 0.199915 2 6 0 2.444056 -1.439314 0.147886 3 1 0 2.685974 -1.104812 1.156093 4 1 0 3.332637 -1.355252 -0.477102 5 6 0 1.306960 -0.619548 -0.436501 6 1 0 1.070632 -0.988211 -1.438773 7 6 0 0.050950 -0.677935 0.425136 8 1 0 0.268122 -0.275587 1.415560 9 1 0 -0.202165 -1.731846 0.554383 10 6 0 -1.153636 0.027576 -0.179156 11 1 0 -1.219396 -0.170533 -1.250727 12 6 0 -1.243310 1.510916 0.097538 13 1 0 -0.400417 2.019249 -0.364674 14 1 0 -1.212293 1.698307 1.171025 15 1 0 -2.169764 1.911082 -0.309564 16 8 0 1.712101 0.714752 -0.739402 17 8 0 2.041110 1.385162 0.476861 18 1 0 2.996012 1.467063 0.395222 19 8 0 -2.314578 -0.644657 0.411757 20 8 0 -3.417551 -0.353944 -0.209095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089483 0.000000 3 H 1.763227 1.089448 0.000000 4 H 1.766187 1.089612 1.774323 0.000000 5 C 2.152360 1.518721 2.161832 2.155523 0.000000 6 H 2.475699 2.146457 3.058800 2.485196 1.093761 7 C 2.790270 2.526563 2.767647 3.470196 1.524266 8 H 3.156507 2.774157 2.569231 3.760200 2.151191 9 H 2.506750 2.693195 3.016052 3.701434 2.120498 10 C 4.179366 3.898988 4.219928 4.704002 2.557250 11 H 4.348531 4.121505 4.681621 4.766871 2.692035 12 C 5.254101 4.722612 4.837545 5.429956 3.365702 13 H 5.216498 4.507261 4.647397 5.033447 3.143810 14 H 5.464663 4.925482 4.801477 5.718124 3.781961 15 H 6.195368 5.720293 5.901014 6.401049 4.302071 16 O 3.369600 2.441934 2.802168 2.641941 1.426971 17 O 3.886914 2.871977 2.660296 3.176154 2.322083 18 H 4.048998 2.968645 2.699924 2.973167 2.810445 19 O 4.845485 4.831739 5.076544 5.760734 3.719638 20 O 5.987274 5.971926 6.299250 6.829311 4.737432 6 7 8 9 10 6 H 0.000000 7 C 2.147132 0.000000 8 H 3.049438 1.090865 0.000000 9 H 2.479047 1.091559 1.755985 0.000000 10 C 2.750604 1.521165 2.157874 2.130479 0.000000 11 H 2.438890 2.163273 3.054968 2.594394 1.091712 12 C 3.736337 2.563884 2.685740 3.436306 1.511589 13 H 3.516033 2.846460 2.980344 3.867129 2.137409 14 H 4.386362 2.792608 2.479452 3.628575 2.148900 15 H 4.492347 3.489179 3.701468 4.229513 2.144090 16 O 1.949534 2.460721 2.776636 3.365135 2.999756 17 O 3.200684 2.867016 2.604368 3.841098 3.532676 18 H 3.619253 3.643528 3.394010 4.526222 4.429628 19 O 3.873259 2.365800 2.795383 2.380045 1.465899 20 O 4.696614 3.540864 4.028626 3.580534 2.296032 11 12 13 14 15 11 H 0.000000 12 C 2.155379 0.000000 13 H 2.500192 1.087432 0.000000 14 H 3.059002 1.090161 1.766499 0.000000 15 H 2.474289 1.088202 1.773506 1.775998 0.000000 16 O 3.104650 3.173137 2.510949 3.628938 4.084709 17 O 4.004453 3.308642 2.659193 3.341341 4.315845 18 H 4.812538 4.249986 3.523930 4.285461 5.232506 19 O 2.046478 2.427518 3.370942 2.698333 2.659526 20 O 2.439369 2.880808 3.841789 3.313552 2.587935 16 17 18 19 20 16 O 0.000000 17 O 1.427233 0.000000 18 H 1.871302 0.961878 0.000000 19 O 4.403101 4.805873 5.715067 0.000000 20 O 5.266561 5.769922 6.694404 1.298661 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 -2.156642 -2.503510 -0.178733 2 6 0 -2.441972 -1.452792 -0.139323 3 1 0 -2.676855 -1.128762 -1.152601 4 1 0 -3.335335 -1.363942 0.478140 5 6 0 -1.310555 -0.625386 0.445320 6 1 0 -1.081163 -0.983642 1.452963 7 6 0 -0.048042 -0.690325 -0.406285 8 1 0 -0.258419 -0.298236 -1.402274 9 1 0 0.207669 -1.745060 -0.523101 10 6 0 1.150890 0.023140 0.199907 11 1 0 1.208936 -0.164157 1.273865 12 6 0 1.240330 1.503790 -0.090917 13 1 0 0.393213 2.015337 0.359885 14 1 0 1.217058 1.680407 -1.166424 15 1 0 2.163089 1.909505 0.319075 16 8 0 -1.720023 0.711210 0.731840 17 8 0 -2.040960 1.368912 -0.493485 18 1 0 -2.996571 1.450070 -0.419802 19 8 0 2.317265 -0.653066 -0.375572 20 8 0 3.415107 -0.354377 0.250565 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0481969 0.8642619 0.7324367 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.4785001326 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.4662247929 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 Initial guess from the checkpoint file: "24-hp-ss-r046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000001 -0.000026 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864920165 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000456 -0.000000375 0.000000632 2 6 0.000000699 -0.000003043 -0.000001308 3 1 -0.000001757 -0.000000452 -0.000001222 4 1 -0.000000148 -0.000001786 0.000000447 5 6 0.000002576 0.000002228 -0.000002090 6 1 0.000001556 0.000000072 0.000001223 7 6 -0.000004366 -0.000000293 0.000003289 8 1 -0.000000279 0.000001201 0.000000922 9 1 0.000001006 0.000001215 -0.000000003 10 6 0.000008157 0.000004110 -0.000002995 11 1 -0.000002708 -0.000001373 0.000001640 12 6 0.000001105 0.000001014 -0.000000495 13 1 0.000000281 -0.000001241 -0.000000261 14 1 -0.000000709 0.000000643 0.000000299 15 1 0.000000163 0.000001425 0.000000202 16 8 0.000003377 0.000001670 0.000007679 17 8 -0.000005146 -0.000003269 -0.000008146 18 1 -0.000000036 -0.000002528 -0.000002400 19 8 0.000003814 -0.000002818 0.000006716 20 8 -0.000007128 0.000003601 -0.000004126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008157 RMS 0.000002955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011256 RMS 0.000001939 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.55D-08 DEPred=-1.63D-08 R= 9.56D-01 Trust test= 9.56D-01 RLast= 4.07D-03 DXMaxT set to 5.01D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00358 0.00405 0.00447 0.00566 Eigenvalues --- 0.00694 0.01595 0.03520 0.04006 0.04216 Eigenvalues --- 0.04755 0.04846 0.05063 0.05600 0.05717 Eigenvalues --- 0.05731 0.05837 0.07703 0.08077 0.08558 Eigenvalues --- 0.12492 0.15599 0.15924 0.15991 0.16050 Eigenvalues --- 0.16065 0.16173 0.16547 0.16706 0.18827 Eigenvalues --- 0.20453 0.20893 0.24830 0.26463 0.28392 Eigenvalues --- 0.28601 0.30160 0.30816 0.31679 0.33787 Eigenvalues --- 0.33846 0.34006 0.34087 0.34134 0.34165 Eigenvalues --- 0.34271 0.34325 0.34636 0.34776 0.35521 Eigenvalues --- 0.37578 0.43776 0.52408 0.61495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.80675695D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.88695 0.09981 0.04229 -0.04852 0.01946 Iteration 1 RMS(Cart)= 0.00007089 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 2.05883 0.00000 0.00000 0.00000 0.00000 2.05882 R2 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R3 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R4 2.86997 0.00000 0.00000 0.00001 0.00000 2.86997 R5 2.06691 0.00000 0.00000 0.00000 0.00000 2.06691 R6 2.88044 0.00000 0.00000 0.00001 0.00001 2.88046 R7 2.69658 0.00000 0.00001 -0.00001 -0.00001 2.69658 R8 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R9 2.06275 0.00000 0.00000 0.00000 0.00000 2.06274 R10 2.87458 0.00000 0.00001 -0.00001 0.00000 2.87458 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 2.85649 0.00000 0.00000 0.00000 0.00000 2.85649 R13 2.77015 0.00000 -0.00001 0.00002 0.00001 2.77016 R14 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R17 2.69708 -0.00001 0.00000 -0.00002 -0.00003 2.69705 R18 1.81769 0.00000 0.00000 0.00000 0.00000 1.81769 R19 2.45411 0.00001 0.00000 0.00000 0.00001 2.45412 A1 1.88563 0.00000 0.00000 0.00000 0.00000 1.88563 A2 1.89006 0.00000 0.00000 0.00000 0.00000 1.89006 A3 1.92222 0.00000 0.00000 0.00000 0.00000 1.92223 A4 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A5 1.93544 0.00000 0.00000 -0.00001 -0.00001 1.93543 A6 1.92648 0.00000 0.00000 0.00001 0.00001 1.92649 A7 1.90969 0.00000 -0.00001 -0.00001 -0.00002 1.90967 A8 1.95926 0.00000 0.00000 -0.00001 0.00000 1.95925 A9 1.95393 0.00000 0.00001 0.00001 0.00001 1.95394 A10 1.90397 0.00000 0.00000 0.00001 0.00001 1.90398 A11 1.75382 0.00000 0.00000 0.00000 -0.00001 1.75381 A12 1.97117 0.00000 0.00000 0.00000 0.00000 1.97116 A13 1.91246 0.00000 0.00000 0.00001 0.00001 1.91247 A14 1.87024 0.00000 0.00000 -0.00001 -0.00001 1.87023 A15 1.99346 0.00000 0.00000 0.00000 0.00000 1.99346 A16 1.87001 0.00000 0.00000 0.00000 0.00000 1.87001 A17 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A18 1.88727 0.00000 0.00000 0.00001 0.00001 1.88727 A19 1.93207 0.00000 0.00000 0.00001 0.00001 1.93208 A20 2.01461 0.00000 0.00000 0.00001 0.00001 2.01462 A21 1.82794 0.00000 0.00000 0.00000 0.00000 1.82794 A22 1.93283 0.00000 0.00000 0.00002 0.00002 1.93284 A23 1.83874 0.00000 0.00000 -0.00002 -0.00002 1.83872 A24 1.90629 0.00000 0.00000 -0.00002 -0.00002 1.90628 A25 1.91234 0.00000 -0.00001 0.00001 0.00000 1.91234 A26 1.92542 0.00000 0.00000 -0.00001 -0.00001 1.92542 A27 1.92078 0.00000 0.00000 0.00000 0.00001 1.92079 A28 1.89246 0.00000 0.00000 0.00000 0.00001 1.89246 A29 1.90604 0.00000 0.00000 0.00000 0.00000 1.90604 A30 1.90646 0.00000 0.00000 -0.00001 -0.00001 1.90645 A31 1.90052 0.00000 0.00000 0.00001 0.00001 1.90053 A32 1.76860 0.00000 -0.00001 0.00000 -0.00001 1.76859 A33 1.95763 0.00000 0.00000 -0.00001 -0.00001 1.95762 D1 -1.03517 0.00000 0.00000 -0.00001 0.00000 -1.03517 D2 1.08124 0.00000 0.00001 -0.00001 0.00000 1.08123 D3 -2.96368 0.00000 0.00001 -0.00001 0.00000 -2.96367 D4 -3.12149 0.00000 0.00000 0.00000 0.00001 -3.12148 D5 -1.00508 0.00000 0.00001 0.00000 0.00001 -1.00507 D6 1.23319 0.00000 0.00001 0.00001 0.00002 1.23320 D7 1.05095 0.00000 0.00000 0.00000 0.00000 1.05096 D8 -3.11583 0.00000 0.00000 0.00000 0.00001 -3.11582 D9 -0.87756 0.00000 0.00001 0.00001 0.00001 -0.87754 D10 1.06008 0.00000 0.00000 -0.00001 -0.00002 1.06006 D11 -0.96322 0.00000 0.00000 -0.00001 -0.00001 -0.96323 D12 -3.05299 0.00000 0.00000 -0.00001 -0.00001 -3.05301 D13 -3.10342 0.00000 0.00000 -0.00002 -0.00003 -3.10345 D14 1.15647 0.00000 0.00000 -0.00002 -0.00003 1.15644 D15 -0.93331 0.00000 0.00000 -0.00002 -0.00003 -0.93334 D16 -1.16907 0.00000 -0.00001 -0.00002 -0.00003 -1.16910 D17 3.09082 0.00000 -0.00001 -0.00002 -0.00003 3.09079 D18 1.00104 0.00000 -0.00001 -0.00002 -0.00003 1.00101 D19 -1.13806 0.00000 -0.00004 -0.00008 -0.00012 -1.13818 D20 3.11971 0.00000 -0.00003 -0.00007 -0.00010 3.11961 D21 1.09387 0.00000 -0.00003 -0.00008 -0.00011 1.09376 D22 0.71667 0.00000 -0.00010 0.00005 -0.00005 0.71663 D23 -1.49622 0.00000 -0.00010 0.00001 -0.00009 -1.49631 D24 2.69028 0.00000 -0.00009 0.00003 -0.00007 2.69021 D25 2.87984 0.00000 -0.00010 0.00006 -0.00004 2.87980 D26 0.66694 0.00000 -0.00009 0.00001 -0.00008 0.66686 D27 -1.42974 0.00000 -0.00009 0.00003 -0.00006 -1.42980 D28 -1.36351 0.00000 -0.00010 0.00006 -0.00004 -1.36355 D29 2.70677 0.00000 -0.00010 0.00002 -0.00008 2.70670 D30 0.61009 0.00000 -0.00009 0.00004 -0.00006 0.61003 D31 1.11841 0.00000 0.00001 -0.00007 -0.00006 1.11835 D32 -0.96380 0.00000 0.00001 -0.00007 -0.00006 -0.96386 D33 -3.06871 0.00000 0.00001 -0.00006 -0.00005 -3.06876 D34 -1.09411 0.00000 0.00001 -0.00011 -0.00009 -1.09420 D35 3.10687 0.00000 0.00001 -0.00011 -0.00010 3.10678 D36 1.00196 0.00000 0.00001 -0.00009 -0.00009 1.00188 D37 -3.11146 0.00000 0.00001 -0.00008 -0.00007 -3.11153 D38 1.08952 0.00000 0.00001 -0.00008 -0.00007 1.08944 D39 -1.01539 0.00000 0.00001 -0.00007 -0.00006 -1.01546 D40 -2.90333 0.00000 -0.00003 0.00004 0.00001 -2.90332 D41 -0.86443 0.00000 -0.00002 0.00004 0.00001 -0.86441 D42 1.21238 0.00000 -0.00002 0.00004 0.00001 1.21239 D43 1.91823 0.00000 0.00006 -0.00023 -0.00016 1.91807 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.109974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.427 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0909 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5212 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5116 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4659 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0874 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4272 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2987 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0389 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2923 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1353 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0287 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8928 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3791 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4171 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2571 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.9517 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0893 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.4864 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.9395 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.5761 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.157 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.217 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1439 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.3201 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1323 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6993 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.4289 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.7333 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7427 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.352 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2227 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5687 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.3186 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.0528 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4297 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2079 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.2321 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8916 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3334 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.164 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.3109 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.9503 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -169.8063 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.8481 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.587 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 70.6565 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.2152 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.5237 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -50.2802 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 60.738 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -55.1884 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -174.9237 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.8131 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.2606 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.4747 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.9828 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.0908 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 57.3555 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.2063 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.7461 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.6744 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 41.0624 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -85.7272 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 154.1416 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 165.0025 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 38.2129 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -81.9183 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -78.1236 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 155.0867 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 34.9555 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 64.08 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -55.2216 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -175.824 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.6876 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 178.0107 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 57.4083 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -178.2737 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 62.4246 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.1778 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -166.3486 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -49.5279 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 69.4644 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 109.9065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160739 -2.490027 0.199915 2 6 0 2.444056 -1.439314 0.147886 3 1 0 2.685974 -1.104812 1.156093 4 1 0 3.332637 -1.355252 -0.477102 5 6 0 1.306960 -0.619548 -0.436501 6 1 0 1.070632 -0.988211 -1.438773 7 6 0 0.050950 -0.677935 0.425136 8 1 0 0.268122 -0.275587 1.415560 9 1 0 -0.202165 -1.731846 0.554383 10 6 0 -1.153636 0.027576 -0.179156 11 1 0 -1.219396 -0.170533 -1.250727 12 6 0 -1.243310 1.510916 0.097538 13 1 0 -0.400417 2.019249 -0.364674 14 1 0 -1.212293 1.698307 1.171025 15 1 0 -2.169764 1.911082 -0.309564 16 8 0 1.712101 0.714752 -0.739402 17 8 0 2.041110 1.385162 0.476861 18 1 0 2.996012 1.467063 0.395222 19 8 0 -2.314578 -0.644657 0.411757 20 8 0 -3.417551 -0.353944 -0.209095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089483 0.000000 3 H 1.763227 1.089448 0.000000 4 H 1.766187 1.089612 1.774323 0.000000 5 C 2.152360 1.518721 2.161832 2.155523 0.000000 6 H 2.475699 2.146457 3.058800 2.485196 1.093761 7 C 2.790270 2.526563 2.767647 3.470196 1.524266 8 H 3.156507 2.774157 2.569231 3.760200 2.151191 9 H 2.506750 2.693195 3.016052 3.701434 2.120498 10 C 4.179366 3.898988 4.219928 4.704002 2.557250 11 H 4.348531 4.121505 4.681621 4.766871 2.692035 12 C 5.254101 4.722612 4.837545 5.429956 3.365702 13 H 5.216498 4.507261 4.647397 5.033447 3.143810 14 H 5.464663 4.925482 4.801477 5.718124 3.781961 15 H 6.195368 5.720293 5.901014 6.401049 4.302071 16 O 3.369600 2.441934 2.802168 2.641941 1.426971 17 O 3.886914 2.871977 2.660296 3.176154 2.322083 18 H 4.048998 2.968645 2.699924 2.973167 2.810445 19 O 4.845485 4.831739 5.076544 5.760734 3.719638 20 O 5.987274 5.971926 6.299250 6.829311 4.737432 6 7 8 9 10 6 H 0.000000 7 C 2.147132 0.000000 8 H 3.049438 1.090865 0.000000 9 H 2.479047 1.091559 1.755985 0.000000 10 C 2.750604 1.521165 2.157874 2.130479 0.000000 11 H 2.438890 2.163273 3.054968 2.594394 1.091712 12 C 3.736337 2.563884 2.685740 3.436306 1.511589 13 H 3.516033 2.846460 2.980344 3.867129 2.137409 14 H 4.386362 2.792608 2.479452 3.628575 2.148900 15 H 4.492347 3.489179 3.701468 4.229513 2.144090 16 O 1.949534 2.460721 2.776636 3.365135 2.999756 17 O 3.200684 2.867016 2.604368 3.841098 3.532676 18 H 3.619253 3.643528 3.394010 4.526222 4.429628 19 O 3.873259 2.365800 2.795383 2.380045 1.465899 20 O 4.696614 3.540864 4.028626 3.580534 2.296032 11 12 13 14 15 11 H 0.000000 12 C 2.155379 0.000000 13 H 2.500192 1.087432 0.000000 14 H 3.059002 1.090161 1.766499 0.000000 15 H 2.474289 1.088202 1.773506 1.775998 0.000000 16 O 3.104650 3.173137 2.510949 3.628938 4.084709 17 O 4.004453 3.308642 2.659193 3.341341 4.315845 18 H 4.812538 4.249986 3.523930 4.285461 5.232506 19 O 2.046478 2.427518 3.370942 2.698333 2.659526 20 O 2.439369 2.880808 3.841789 3.313552 2.587935 16 17 18 19 20 16 O 0.000000 17 O 1.427233 0.000000 18 H 1.871302 0.961878 0.000000 19 O 4.403101 4.805873 5.715067 0.000000 20 O 5.266561 5.769922 6.694404 1.298661 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 -2.156642 -2.503510 -0.178733 2 6 0 -2.441972 -1.452792 -0.139323 3 1 0 -2.676855 -1.128762 -1.152601 4 1 0 -3.335335 -1.363942 0.478140 5 6 0 -1.310555 -0.625386 0.445320 6 1 0 -1.081163 -0.983642 1.452963 7 6 0 -0.048042 -0.690325 -0.406285 8 1 0 -0.258419 -0.298236 -1.402274 9 1 0 0.207669 -1.745060 -0.523101 10 6 0 1.150890 0.023140 0.199907 11 1 0 1.208936 -0.164157 1.273865 12 6 0 1.240330 1.503790 -0.090917 13 1 0 0.393213 2.015337 0.359885 14 1 0 1.217058 1.680407 -1.166424 15 1 0 2.163089 1.909505 0.319075 16 8 0 -1.720023 0.711210 0.731840 17 8 0 -2.040960 1.368912 -0.493485 18 1 0 -2.996571 1.450070 -0.419802 19 8 0 2.317265 -0.653066 -0.375572 20 8 0 3.415107 -0.354377 0.250565 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0481969 0.8642619 0.7324367 ********************************************************************** 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 -- -19.36618 -19.32424 -19.32151 -19.31506 -10.35951 Alpha occ. eigenvalues -- -10.35379 -10.29860 -10.29088 -10.27651 -1.30164 Alpha occ. eigenvalues -- -1.24756 -1.03354 -0.98703 -0.89059 -0.85226 Alpha occ. eigenvalues -- -0.80242 -0.71517 -0.70048 -0.62962 -0.61542 Alpha occ. eigenvalues -- -0.60038 -0.58842 -0.58458 -0.55221 -0.53303 Alpha occ. eigenvalues -- -0.52008 -0.49920 -0.48626 -0.47898 -0.47434 Alpha occ. eigenvalues -- -0.44907 -0.44057 -0.43013 -0.40108 -0.36911 Alpha occ. eigenvalues -- -0.36011 -0.35716 Alpha virt. eigenvalues -- 0.02373 0.03414 0.03802 0.04233 0.05190 Alpha virt. eigenvalues -- 0.05696 0.05748 0.06439 0.06726 0.07863 Alpha virt. eigenvalues -- 0.08135 0.08700 0.10448 0.10722 0.11335 Alpha virt. eigenvalues -- 0.11607 0.11845 0.12392 0.12754 0.13277 Alpha virt. eigenvalues -- 0.13827 0.14239 0.14606 0.15027 0.15110 Alpha virt. eigenvalues -- 0.15266 0.16112 0.16222 0.17092 0.17225 Alpha virt. eigenvalues -- 0.17782 0.18717 0.19541 0.20075 0.20879 Alpha virt. eigenvalues -- 0.21521 0.21811 0.22292 0.22473 0.23260 Alpha virt. eigenvalues -- 0.23665 0.24040 0.24407 0.25058 0.25266 Alpha virt. eigenvalues -- 0.26055 0.26496 0.26568 0.26976 0.27360 Alpha virt. eigenvalues -- 0.28413 0.29059 0.29947 0.30066 0.30499 Alpha virt. eigenvalues -- 0.31185 0.31383 0.31938 0.32480 0.33283 Alpha virt. eigenvalues -- 0.33868 0.34199 0.34446 0.35110 0.35824 Alpha virt. eigenvalues -- 0.35968 0.36311 0.36986 0.37651 0.37868 Alpha virt. eigenvalues -- 0.38251 0.38593 0.38983 0.39897 0.40084 Alpha virt. eigenvalues -- 0.40591 0.41268 0.41718 0.41940 0.42626 Alpha virt. eigenvalues -- 0.42847 0.43408 0.43811 0.44312 0.44420 Alpha virt. eigenvalues -- 0.45112 0.46129 0.46425 0.46467 0.47303 Alpha virt. eigenvalues -- 0.47440 0.47820 0.48605 0.49520 0.50225 Alpha virt. eigenvalues -- 0.50418 0.51237 0.51920 0.52346 0.52961 Alpha virt. eigenvalues -- 0.53230 0.54220 0.54356 0.54779 0.55547 Alpha virt. eigenvalues -- 0.56403 0.56779 0.57975 0.58309 0.59030 Alpha virt. eigenvalues -- 0.59107 0.59601 0.60026 0.60682 0.60990 Alpha virt. eigenvalues -- 0.62427 0.63083 0.63827 0.64756 0.65036 Alpha virt. eigenvalues -- 0.65688 0.66151 0.67583 0.68343 0.69409 Alpha virt. eigenvalues -- 0.70387 0.70809 0.71970 0.72450 0.73600 Alpha virt. eigenvalues -- 0.74312 0.74705 0.75287 0.75849 0.76710 Alpha virt. eigenvalues -- 0.77419 0.78253 0.78754 0.79112 0.79342 Alpha virt. eigenvalues -- 0.79930 0.80683 0.81231 0.82113 0.82462 Alpha virt. eigenvalues -- 0.83132 0.83584 0.84513 0.85059 0.85785 Alpha virt. eigenvalues -- 0.86441 0.86632 0.87397 0.87835 0.88309 Alpha virt. eigenvalues -- 0.89141 0.90115 0.90728 0.90913 0.91628 Alpha virt. eigenvalues -- 0.91920 0.93166 0.93336 0.94338 0.94929 Alpha virt. eigenvalues -- 0.95251 0.96507 0.97390 0.97606 0.98175 Alpha virt. eigenvalues -- 0.98664 0.99333 0.99963 1.01096 1.01752 Alpha virt. eigenvalues -- 1.01951 1.02317 1.03429 1.03917 1.04315 Alpha virt. eigenvalues -- 1.04459 1.05567 1.07337 1.07620 1.08110 Alpha virt. eigenvalues -- 1.09011 1.09339 1.09396 1.10153 1.10866 Alpha virt. eigenvalues -- 1.11328 1.12497 1.12831 1.13516 1.14066 Alpha virt. eigenvalues -- 1.14427 1.15969 1.16830 1.17710 1.18428 Alpha virt. eigenvalues -- 1.18777 1.19606 1.20350 1.20964 1.21617 Alpha virt. eigenvalues -- 1.22560 1.23483 1.24394 1.25404 1.25922 Alpha virt. eigenvalues -- 1.26713 1.26936 1.28757 1.28891 1.30155 Alpha virt. eigenvalues -- 1.30436 1.31886 1.32406 1.33153 1.33960 Alpha virt. eigenvalues -- 1.34445 1.35379 1.36034 1.36926 1.38420 Alpha virt. eigenvalues -- 1.39292 1.40708 1.40954 1.42682 1.42950 Alpha virt. eigenvalues -- 1.43582 1.43868 1.45417 1.46409 1.46613 Alpha virt. eigenvalues -- 1.47285 1.47513 1.49116 1.50418 1.50723 Alpha virt. eigenvalues -- 1.51585 1.52408 1.53062 1.54299 1.54507 Alpha virt. eigenvalues -- 1.55908 1.56624 1.57304 1.57853 1.58812 Alpha virt. eigenvalues -- 1.59325 1.60315 1.61154 1.61800 1.61969 Alpha virt. eigenvalues -- 1.62740 1.63123 1.64296 1.64684 1.65316 Alpha virt. eigenvalues -- 1.66052 1.66463 1.67722 1.68541 1.68632 Alpha virt. eigenvalues -- 1.69346 1.70026 1.70700 1.71680 1.72541 Alpha virt. eigenvalues -- 1.74156 1.74360 1.75588 1.75855 1.76742 Alpha virt. eigenvalues -- 1.77260 1.77924 1.78837 1.79768 1.80833 Alpha virt. eigenvalues -- 1.81410 1.82310 1.83474 1.84150 1.85226 Alpha virt. eigenvalues -- 1.85873 1.86793 1.88247 1.88718 1.89788 Alpha virt. eigenvalues -- 1.90746 1.91129 1.92261 1.93270 1.94118 Alpha virt. eigenvalues -- 1.94316 1.95946 1.97767 1.98178 2.00693 Alpha virt. eigenvalues -- 2.01472 2.02564 2.03340 2.03471 2.04625 Alpha virt. eigenvalues -- 2.05945 2.07247 2.08350 2.08676 2.10600 Alpha virt. eigenvalues -- 2.10970 2.11857 2.12210 2.13301 2.14386 Alpha virt. eigenvalues -- 2.14835 2.17045 2.17559 2.18126 2.19533 Alpha virt. eigenvalues -- 2.20619 2.21195 2.23337 2.23964 2.24458 Alpha virt. eigenvalues -- 2.25167 2.26027 2.27777 2.28156 2.29023 Alpha virt. eigenvalues -- 2.29885 2.30831 2.32421 2.34102 2.35794 Alpha virt. eigenvalues -- 2.36065 2.39146 2.40150 2.40670 2.40883 Alpha virt. eigenvalues -- 2.43179 2.45296 2.46365 2.47233 2.47494 Alpha virt. eigenvalues -- 2.49175 2.49797 2.52543 2.52742 2.55439 Alpha virt. eigenvalues -- 2.57437 2.58457 2.60647 2.64113 2.64556 Alpha virt. eigenvalues -- 2.66965 2.67924 2.69645 2.71394 2.75118 Alpha virt. eigenvalues -- 2.76564 2.78086 2.78304 2.79283 2.83868 Alpha virt. eigenvalues -- 2.84255 2.84847 2.87822 2.88901 2.90904 Alpha virt. eigenvalues -- 2.92560 2.93212 2.94691 2.96416 2.97437 Alpha virt. eigenvalues -- 3.01224 3.03172 3.04411 3.05464 3.11481 Alpha virt. eigenvalues -- 3.12996 3.15442 3.16379 3.18636 3.19662 Alpha virt. eigenvalues -- 3.20574 3.23298 3.23589 3.27282 3.28428 Alpha virt. eigenvalues -- 3.29471 3.30206 3.33293 3.34432 3.35177 Alpha virt. eigenvalues -- 3.36584 3.38181 3.40515 3.41785 3.44202 Alpha virt. eigenvalues -- 3.44563 3.45484 3.48217 3.48370 3.49687 Alpha virt. eigenvalues -- 3.50971 3.51715 3.52325 3.53532 3.54468 Alpha virt. eigenvalues -- 3.55405 3.58099 3.58387 3.60230 3.61974 Alpha virt. eigenvalues -- 3.63340 3.64015 3.64658 3.65408 3.69411 Alpha virt. eigenvalues -- 3.70288 3.70930 3.72564 3.72830 3.73756 Alpha virt. eigenvalues -- 3.75608 3.75843 3.77570 3.78545 3.79815 Alpha virt. eigenvalues -- 3.81026 3.82041 3.83590 3.85394 3.86853 Alpha virt. eigenvalues -- 3.89693 3.90134 3.92752 3.95055 3.95569 Alpha virt. eigenvalues -- 3.96750 3.97042 3.97446 3.99231 4.01448 Alpha virt. eigenvalues -- 4.02390 4.03773 4.04529 4.04902 4.05945 Alpha virt. eigenvalues -- 4.06908 4.09657 4.09966 4.11079 4.11963 Alpha virt. eigenvalues -- 4.13083 4.13805 4.15826 4.17455 4.20451 Alpha virt. eigenvalues -- 4.21244 4.22820 4.24006 4.24898 4.28861 Alpha virt. eigenvalues -- 4.29996 4.30626 4.30806 4.34002 4.35681 Alpha virt. eigenvalues -- 4.36931 4.37422 4.40220 4.42030 4.42599 Alpha virt. eigenvalues -- 4.45269 4.46862 4.47343 4.48605 4.49652 Alpha virt. eigenvalues -- 4.51303 4.54844 4.56020 4.56771 4.58015 Alpha virt. eigenvalues -- 4.58989 4.59695 4.62488 4.64544 4.64948 Alpha virt. eigenvalues -- 4.66011 4.66929 4.68431 4.70091 4.71363 Alpha virt. eigenvalues -- 4.72950 4.74182 4.76019 4.79201 4.79491 Alpha virt. eigenvalues -- 4.80624 4.82660 4.85642 4.86747 4.87543 Alpha virt. eigenvalues -- 4.89116 4.92053 4.93908 4.95755 4.96000 Alpha virt. eigenvalues -- 4.97820 5.01344 5.01578 5.03471 5.04647 Alpha virt. eigenvalues -- 5.07450 5.08687 5.09536 5.10791 5.14390 Alpha virt. eigenvalues -- 5.14855 5.16336 5.18002 5.19184 5.19424 Alpha virt. eigenvalues -- 5.20843 5.21348 5.22425 5.24760 5.27218 Alpha virt. eigenvalues -- 5.30310 5.31257 5.34254 5.34315 5.36943 Alpha virt. eigenvalues -- 5.37977 5.39647 5.42865 5.45835 5.47067 Alpha virt. eigenvalues -- 5.51680 5.53023 5.56072 5.57553 5.58902 Alpha virt. eigenvalues -- 5.61939 5.64241 5.65173 5.67677 5.68629 Alpha virt. eigenvalues -- 5.76173 5.82895 5.85820 5.86339 5.89237 Alpha virt. eigenvalues -- 5.91049 5.93807 5.95259 5.96032 5.99366 Alpha virt. eigenvalues -- 6.01201 6.01928 6.03942 6.05219 6.10320 Alpha virt. eigenvalues -- 6.20065 6.20443 6.22667 6.25465 6.27321 Alpha virt. eigenvalues -- 6.29479 6.32423 6.37707 6.38886 6.40159 Alpha virt. eigenvalues -- 6.43010 6.45740 6.48813 6.52443 6.55377 Alpha virt. eigenvalues -- 6.58597 6.58741 6.59937 6.62538 6.64959 Alpha virt. eigenvalues -- 6.67893 6.69444 6.72025 6.74352 6.76340 Alpha virt. eigenvalues -- 6.79311 6.80234 6.81324 6.90458 6.91953 Alpha virt. eigenvalues -- 6.92825 6.95891 6.99986 7.01845 7.02424 Alpha virt. eigenvalues -- 7.02931 7.10648 7.12458 7.15830 7.17207 Alpha virt. eigenvalues -- 7.19371 7.26771 7.28257 7.29677 7.36655 Alpha virt. eigenvalues -- 7.38789 7.47609 7.50892 7.59750 7.74801 Alpha virt. eigenvalues -- 7.82227 7.85904 7.96343 8.20626 8.33095 Alpha virt. eigenvalues -- 8.34715 13.42781 14.93152 15.29126 15.44408 Alpha virt. eigenvalues -- 17.37297 17.54448 17.96717 18.46532 19.13107 Beta occ. eigenvalues -- -19.35717 -19.32424 -19.32151 -19.29832 -10.35953 Beta occ. eigenvalues -- -10.35413 -10.29858 -10.29088 -10.27627 -1.27310 Beta occ. eigenvalues -- -1.24755 -1.03339 -0.96280 -0.88364 -0.84123 Beta occ. eigenvalues -- -0.80177 -0.71229 -0.69561 -0.62611 -0.60748 Beta occ. eigenvalues -- -0.59489 -0.57881 -0.55291 -0.54847 -0.52507 Beta occ. eigenvalues -- -0.50175 -0.49690 -0.48495 -0.47748 -0.46377 Beta occ. eigenvalues -- -0.44422 -0.43050 -0.42566 -0.40060 -0.36760 Beta occ. eigenvalues -- -0.34167 Beta virt. eigenvalues -- -0.02468 0.02373 0.03434 0.03815 0.04263 Beta virt. eigenvalues -- 0.05245 0.05739 0.05751 0.06456 0.06745 Beta virt. eigenvalues -- 0.07998 0.08136 0.08726 0.10453 0.10732 Beta virt. eigenvalues -- 0.11353 0.11637 0.11944 0.12448 0.12789 Beta virt. eigenvalues -- 0.13309 0.13898 0.14288 0.14652 0.15066 Beta virt. eigenvalues -- 0.15136 0.15503 0.16131 0.16252 0.17135 Beta virt. eigenvalues -- 0.17413 0.17804 0.18821 0.19561 0.20149 Beta virt. eigenvalues -- 0.20939 0.21575 0.21942 0.22396 0.22779 Beta virt. eigenvalues -- 0.23339 0.23832 0.24193 0.24613 0.25218 Beta virt. eigenvalues -- 0.25344 0.26075 0.26584 0.26674 0.27204 Beta virt. eigenvalues -- 0.27469 0.28642 0.29157 0.30052 0.30080 Beta virt. eigenvalues -- 0.30651 0.31203 0.31445 0.32107 0.32506 Beta virt. eigenvalues -- 0.33331 0.33919 0.34368 0.34526 0.35156 Beta virt. eigenvalues -- 0.35835 0.36020 0.36335 0.37036 0.37666 Beta virt. eigenvalues -- 0.37882 0.38257 0.38629 0.38998 0.39908 Beta virt. eigenvalues -- 0.40112 0.40646 0.41290 0.41795 0.42004 Beta virt. eigenvalues -- 0.42650 0.42869 0.43437 0.43813 0.44326 Beta virt. eigenvalues -- 0.44451 0.45144 0.46159 0.46459 0.46490 Beta virt. eigenvalues -- 0.47313 0.47464 0.47846 0.48655 0.49585 Beta virt. eigenvalues -- 0.50236 0.50423 0.51277 0.51939 0.52383 Beta virt. eigenvalues -- 0.52996 0.53271 0.54234 0.54382 0.54818 Beta virt. eigenvalues -- 0.55567 0.56472 0.56844 0.57986 0.58323 Beta virt. eigenvalues -- 0.59044 0.59118 0.59718 0.60040 0.60703 Beta virt. eigenvalues -- 0.61008 0.62476 0.63126 0.63848 0.64772 Beta virt. eigenvalues -- 0.65330 0.65731 0.66172 0.67697 0.68440 Beta virt. eigenvalues -- 0.69427 0.70478 0.70833 0.72000 0.72474 Beta virt. eigenvalues -- 0.73638 0.74371 0.74830 0.75456 0.75985 Beta virt. eigenvalues -- 0.76780 0.77432 0.78303 0.78924 0.79239 Beta virt. eigenvalues -- 0.79507 0.80189 0.80837 0.81379 0.82221 Beta virt. eigenvalues -- 0.82523 0.83204 0.83659 0.84670 0.85150 Beta virt. eigenvalues -- 0.85811 0.86516 0.86668 0.87482 0.87926 Beta virt. eigenvalues -- 0.88371 0.89194 0.90208 0.90776 0.90974 Beta virt. eigenvalues -- 0.91648 0.92011 0.93213 0.93493 0.94400 Beta virt. eigenvalues -- 0.94988 0.95278 0.96692 0.97418 0.97640 Beta virt. eigenvalues -- 0.98231 0.98744 0.99379 1.00066 1.01112 Beta virt. eigenvalues -- 1.01813 1.02062 1.02338 1.03496 1.03965 Beta virt. eigenvalues -- 1.04363 1.04539 1.05660 1.07431 1.07666 Beta virt. eigenvalues -- 1.08272 1.09042 1.09403 1.09477 1.10203 Beta virt. eigenvalues -- 1.10942 1.11451 1.12501 1.12845 1.13539 Beta virt. eigenvalues -- 1.14230 1.14518 1.15986 1.16869 1.17719 Beta virt. eigenvalues -- 1.18471 1.18820 1.19646 1.20361 1.20995 Beta virt. eigenvalues -- 1.21648 1.22601 1.23623 1.24436 1.25435 Beta virt. eigenvalues -- 1.25973 1.26765 1.27024 1.28788 1.28940 Beta virt. eigenvalues -- 1.30189 1.30511 1.31961 1.32432 1.33284 Beta virt. eigenvalues -- 1.33978 1.34508 1.35407 1.36083 1.37027 Beta virt. eigenvalues -- 1.38499 1.39310 1.41001 1.41070 1.42832 Beta virt. eigenvalues -- 1.43036 1.43720 1.44064 1.45543 1.46498 Beta virt. eigenvalues -- 1.46725 1.47329 1.47588 1.49150 1.50524 Beta virt. eigenvalues -- 1.50743 1.51767 1.52517 1.53186 1.54374 Beta virt. eigenvalues -- 1.54547 1.55997 1.56693 1.57377 1.57924 Beta virt. eigenvalues -- 1.58850 1.59357 1.60435 1.61244 1.61903 Beta virt. eigenvalues -- 1.62068 1.62829 1.63181 1.64355 1.64734 Beta virt. eigenvalues -- 1.65358 1.66114 1.66529 1.67805 1.68599 Beta virt. eigenvalues -- 1.68650 1.69384 1.70071 1.70742 1.71782 Beta virt. eigenvalues -- 1.72594 1.74210 1.74473 1.75646 1.75946 Beta virt. eigenvalues -- 1.76805 1.77352 1.77977 1.78948 1.79920 Beta virt. eigenvalues -- 1.80913 1.81431 1.82330 1.83524 1.84222 Beta virt. eigenvalues -- 1.85322 1.85911 1.86834 1.88350 1.88844 Beta virt. eigenvalues -- 1.89890 1.90796 1.91215 1.92343 1.93360 Beta virt. eigenvalues -- 1.94264 1.94422 1.96035 1.97853 1.98377 Beta virt. eigenvalues -- 2.00849 2.01579 2.02703 2.03444 2.03815 Beta virt. eigenvalues -- 2.04777 2.06066 2.07430 2.08571 2.09441 Beta virt. eigenvalues -- 2.10881 2.11112 2.12273 2.12579 2.14003 Beta virt. eigenvalues -- 2.14888 2.15126 2.17325 2.17936 2.19065 Beta virt. eigenvalues -- 2.19704 2.20712 2.21656 2.23634 2.24148 Beta virt. eigenvalues -- 2.24645 2.25684 2.26532 2.27919 2.28302 Beta virt. eigenvalues -- 2.29540 2.30063 2.31045 2.32775 2.34385 Beta virt. eigenvalues -- 2.35924 2.36417 2.39304 2.40366 2.40803 Beta virt. eigenvalues -- 2.41161 2.43297 2.45460 2.46609 2.47471 Beta virt. eigenvalues -- 2.47748 2.49526 2.50115 2.52677 2.52996 Beta virt. eigenvalues -- 2.55583 2.57486 2.58713 2.60968 2.64296 Beta virt. eigenvalues -- 2.64721 2.67147 2.68207 2.70019 2.71827 Beta virt. eigenvalues -- 2.75259 2.76802 2.78290 2.78421 2.79547 Beta virt. eigenvalues -- 2.84051 2.84320 2.85093 2.88058 2.89074 Beta virt. eigenvalues -- 2.91220 2.92813 2.93435 2.94814 2.96531 Beta virt. eigenvalues -- 2.97553 3.01546 3.03349 3.04984 3.05685 Beta virt. eigenvalues -- 3.11843 3.13060 3.15564 3.16518 3.18756 Beta virt. eigenvalues -- 3.19775 3.20932 3.23596 3.23820 3.27440 Beta virt. eigenvalues -- 3.28775 3.29524 3.30551 3.33368 3.34683 Beta virt. eigenvalues -- 3.35304 3.37095 3.38439 3.40660 3.41933 Beta virt. eigenvalues -- 3.44329 3.44619 3.45565 3.48356 3.48441 Beta virt. eigenvalues -- 3.49870 3.51060 3.51807 3.52420 3.53649 Beta virt. eigenvalues -- 3.54498 3.55514 3.58121 3.58438 3.60273 Beta virt. eigenvalues -- 3.62013 3.63429 3.64059 3.64696 3.65481 Beta virt. eigenvalues -- 3.69479 3.70309 3.70955 3.72625 3.72935 Beta virt. eigenvalues -- 3.73789 3.75648 3.75887 3.77604 3.78626 Beta virt. eigenvalues -- 3.79859 3.81073 3.82109 3.83662 3.85421 Beta virt. eigenvalues -- 3.86877 3.89726 3.90186 3.92802 3.95242 Beta virt. eigenvalues -- 3.95640 3.96835 3.97127 3.97501 3.99277 Beta virt. eigenvalues -- 4.01524 4.02480 4.03831 4.04564 4.05083 Beta virt. eigenvalues -- 4.06021 4.06957 4.09802 4.10007 4.11168 Beta virt. eigenvalues -- 4.12015 4.13229 4.13840 4.15907 4.17602 Beta virt. eigenvalues -- 4.20525 4.21338 4.23079 4.24105 4.24974 Beta virt. eigenvalues -- 4.28993 4.30319 4.30877 4.31011 4.34101 Beta virt. eigenvalues -- 4.35940 4.37498 4.38262 4.40381 4.42406 Beta virt. eigenvalues -- 4.42788 4.45582 4.47121 4.47486 4.48680 Beta virt. eigenvalues -- 4.49715 4.51694 4.55143 4.56321 4.57268 Beta virt. eigenvalues -- 4.58584 4.59145 4.59909 4.62656 4.64708 Beta virt. eigenvalues -- 4.65332 4.66120 4.66983 4.68577 4.70452 Beta virt. eigenvalues -- 4.71445 4.73109 4.74289 4.76113 4.79609 Beta virt. eigenvalues -- 4.79661 4.80925 4.83009 4.86086 4.87251 Beta virt. eigenvalues -- 4.87688 4.89195 4.92261 4.94067 4.95830 Beta virt. eigenvalues -- 4.96113 4.97974 5.01426 5.01613 5.03515 Beta virt. eigenvalues -- 5.04748 5.07485 5.08754 5.09597 5.10818 Beta virt. eigenvalues -- 5.14452 5.14885 5.16400 5.18104 5.19273 Beta virt. eigenvalues -- 5.19462 5.20857 5.21408 5.22449 5.24817 Beta virt. eigenvalues -- 5.27263 5.30364 5.31297 5.34277 5.34367 Beta virt. eigenvalues -- 5.36972 5.38008 5.39696 5.42908 5.45878 Beta virt. eigenvalues -- 5.47104 5.51750 5.53044 5.56106 5.57611 Beta virt. eigenvalues -- 5.58951 5.61982 5.64499 5.65268 5.67735 Beta virt. eigenvalues -- 5.68694 5.77202 5.82974 5.85848 5.86470 Beta virt. eigenvalues -- 5.89552 5.91406 5.94062 5.95510 5.96422 Beta virt. eigenvalues -- 6.00097 6.01811 6.02518 6.04802 6.05704 Beta virt. eigenvalues -- 6.10471 6.20267 6.23555 6.24569 6.26971 Beta virt. eigenvalues -- 6.29667 6.31050 6.32626 6.38057 6.39083 Beta virt. eigenvalues -- 6.40359 6.44387 6.46497 6.51177 6.52784 Beta virt. eigenvalues -- 6.55507 6.58826 6.59335 6.61581 6.63649 Beta virt. eigenvalues -- 6.66248 6.68117 6.70451 6.72551 6.74912 Beta virt. eigenvalues -- 6.80067 6.80677 6.82336 6.85186 6.90552 Beta virt. eigenvalues -- 6.92827 6.93489 6.99359 7.01606 7.02407 Beta virt. eigenvalues -- 7.02933 7.04012 7.10695 7.12499 7.16790 Beta virt. eigenvalues -- 7.18764 7.22404 7.27832 7.28685 7.32130 Beta virt. eigenvalues -- 7.36756 7.40245 7.50104 7.51460 7.59782 Beta virt. eigenvalues -- 7.74812 7.83153 7.85995 7.97586 8.20643 Beta virt. eigenvalues -- 8.33844 8.34982 13.45697 14.94542 15.29142 Beta virt. eigenvalues -- 15.44436 17.37301 17.54452 17.96718 18.46541 Beta virt. eigenvalues -- 19.13110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.386847 0.462115 0.004154 -0.000726 -0.036099 -0.002828 2 C 0.462115 6.366101 0.373974 0.412209 -0.267097 -0.203700 3 H 0.004154 0.373974 0.411013 -0.021104 -0.023404 -0.002868 4 H -0.000726 0.412209 -0.021104 0.371334 -0.020190 -0.014636 5 C -0.036099 -0.267097 -0.023404 -0.020190 5.919544 0.190183 6 H -0.002828 -0.203700 -0.002868 -0.014636 0.190183 0.647542 7 C -0.001708 0.138396 -0.030663 0.011760 -0.091007 -0.071165 8 H -0.003250 -0.080545 -0.035480 -0.000486 -0.006163 0.012925 9 H -0.017156 -0.014310 0.005833 0.004032 -0.057284 0.023826 10 C 0.002276 -0.030965 0.010982 -0.000978 0.024902 0.035574 11 H 0.001432 0.012242 -0.000872 0.000539 0.058552 -0.041427 12 C -0.000639 0.006778 0.001188 0.000027 -0.030438 0.004363 13 H -0.000034 -0.001291 0.000131 -0.000043 -0.016347 0.006858 14 H -0.000374 0.001125 0.000854 0.000047 0.007111 0.000949 15 H -0.000091 -0.000979 -0.000120 -0.000074 -0.011718 0.001295 16 O -0.001938 0.075307 0.008178 -0.014069 -0.225609 0.005177 17 O -0.002684 -0.004060 0.021042 0.005938 -0.141959 0.007838 18 H 0.000785 -0.005517 0.001172 0.000742 0.018794 0.000544 19 O 0.000700 -0.000237 -0.000185 0.000155 -0.001045 -0.003618 20 O 0.000051 0.000830 -0.000009 0.000028 0.005001 -0.000139 7 8 9 10 11 12 1 H -0.001708 -0.003250 -0.017156 0.002276 0.001432 -0.000639 2 C 0.138396 -0.080545 -0.014310 -0.030965 0.012242 0.006778 3 H -0.030663 -0.035480 0.005833 0.010982 -0.000872 0.001188 4 H 0.011760 -0.000486 0.004032 -0.000978 0.000539 0.000027 5 C -0.091007 -0.006163 -0.057284 0.024902 0.058552 -0.030438 6 H -0.071165 0.012925 0.023826 0.035574 -0.041427 0.004363 7 C 5.976301 0.256462 0.344248 -0.221262 -0.042546 0.078080 8 H 0.256462 0.795311 -0.102513 -0.035107 0.045558 -0.081661 9 H 0.344248 -0.102513 0.709867 -0.178100 -0.023197 0.008820 10 C -0.221262 -0.035107 -0.178100 6.216757 0.277807 -0.177433 11 H -0.042546 0.045558 -0.023197 0.277807 0.649400 -0.156674 12 C 0.078080 -0.081661 0.008820 -0.177433 -0.156674 6.067812 13 H 0.001328 0.006589 0.000510 0.065802 0.013832 0.290548 14 H 0.008098 -0.029266 0.001689 -0.061219 -0.019266 0.417474 15 H -0.004380 -0.006814 0.000411 -0.058267 -0.051190 0.493197 16 O 0.012882 0.007991 -0.018964 -0.023269 0.000012 -0.004907 17 O -0.033742 -0.035828 0.029544 0.039195 -0.002793 0.003405 18 H 0.013048 0.004821 -0.001569 -0.006257 -0.000036 0.002121 19 O -0.008195 -0.018787 0.035687 -0.147172 -0.019700 0.085262 20 O -0.042501 0.000722 -0.006123 -0.107980 0.067301 0.023549 13 14 15 16 17 18 1 H -0.000034 -0.000374 -0.000091 -0.001938 -0.002684 0.000785 2 C -0.001291 0.001125 -0.000979 0.075307 -0.004060 -0.005517 3 H 0.000131 0.000854 -0.000120 0.008178 0.021042 0.001172 4 H -0.000043 0.000047 -0.000074 -0.014069 0.005938 0.000742 5 C -0.016347 0.007111 -0.011718 -0.225609 -0.141959 0.018794 6 H 0.006858 0.000949 0.001295 0.005177 0.007838 0.000544 7 C 0.001328 0.008098 -0.004380 0.012882 -0.033742 0.013048 8 H 0.006589 -0.029266 -0.006814 0.007991 -0.035828 0.004821 9 H 0.000510 0.001689 0.000411 -0.018964 0.029544 -0.001569 10 C 0.065802 -0.061219 -0.058267 -0.023269 0.039195 -0.006257 11 H 0.013832 -0.019266 -0.051190 0.000012 -0.002793 -0.000036 12 C 0.290548 0.417474 0.493197 -0.004907 0.003405 0.002121 13 H 0.361601 -0.000244 -0.041869 0.002805 -0.014991 -0.000396 14 H -0.000244 0.378267 0.007240 -0.001025 -0.002531 0.000034 15 H -0.041869 0.007240 0.418583 -0.000442 0.006439 -0.000343 16 O 0.002805 -0.001025 -0.000442 8.865937 -0.192168 0.015480 17 O -0.014991 -0.002531 0.006439 -0.192168 8.492635 0.102726 18 H -0.000396 0.000034 -0.000343 0.015480 0.102726 0.732740 19 O -0.006089 0.025418 0.009123 0.001567 -0.002213 0.000217 20 O -0.000667 0.005698 -0.007015 0.000656 -0.000582 0.000023 19 20 1 H 0.000700 0.000051 2 C -0.000237 0.000830 3 H -0.000185 -0.000009 4 H 0.000155 0.000028 5 C -0.001045 0.005001 6 H -0.003618 -0.000139 7 C -0.008195 -0.042501 8 H -0.018787 0.000722 9 H 0.035687 -0.006123 10 C -0.147172 -0.107980 11 H -0.019700 0.067301 12 C 0.085262 0.023549 13 H -0.006089 -0.000667 14 H 0.025418 0.005698 15 H 0.009123 -0.007015 16 O 0.001567 0.000656 17 O -0.002213 -0.000582 18 H 0.000217 0.000023 19 O 8.570035 -0.291307 20 O -0.291307 8.753573 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008965 0.003810 0.001205 -0.002657 -0.001406 0.000561 2 C 0.003810 0.003639 0.001575 -0.000739 -0.001189 0.000547 3 H 0.001205 0.001575 0.000263 -0.000565 -0.001856 0.000288 4 H -0.002657 -0.000739 -0.000565 0.001675 0.001074 -0.000916 5 C -0.001406 -0.001189 -0.001856 0.001074 0.002552 -0.003648 6 H 0.000561 0.000547 0.000288 -0.000916 -0.003648 0.002700 7 C -0.003394 0.008820 0.000070 0.001173 -0.000390 0.000986 8 H -0.005916 -0.013859 -0.000465 0.000419 0.008114 0.001431 9 H 0.002482 0.001475 0.000046 -0.000140 0.002870 0.000301 10 C -0.003337 -0.004382 0.000094 0.000203 -0.008074 -0.000562 11 H -0.000222 -0.001711 0.000154 -0.000089 -0.000993 -0.000514 12 C 0.000176 0.001561 -0.000414 0.000112 -0.000116 -0.001129 13 H 0.000109 0.000193 0.000051 -0.000026 -0.000802 0.000358 14 H -0.000018 -0.000019 -0.000065 0.000002 0.000206 -0.000065 15 H -0.000019 0.000197 -0.000042 0.000024 0.000915 -0.000182 16 O -0.001292 -0.001890 -0.000386 0.000564 0.001721 -0.000225 17 O 0.000337 0.001383 0.000097 -0.000137 -0.001066 -0.000193 18 H 0.000074 0.000083 0.000047 -0.000067 -0.000109 0.000062 19 O 0.000697 0.000903 0.000004 0.000022 0.002363 0.000138 20 O -0.000126 -0.000293 0.000001 -0.000028 -0.000681 0.000343 7 8 9 10 11 12 1 H -0.003394 -0.005916 0.002482 -0.003337 -0.000222 0.000176 2 C 0.008820 -0.013859 0.001475 -0.004382 -0.001711 0.001561 3 H 0.000070 -0.000465 0.000046 0.000094 0.000154 -0.000414 4 H 0.001173 0.000419 -0.000140 0.000203 -0.000089 0.000112 5 C -0.000390 0.008114 0.002870 -0.008074 -0.000993 -0.000116 6 H 0.000986 0.001431 0.000301 -0.000562 -0.000514 -0.001129 7 C 0.043727 -0.011323 -0.001295 -0.028142 -0.005851 -0.013458 8 H -0.011323 0.028414 -0.008489 -0.007973 -0.001588 0.007143 9 H -0.001295 -0.008489 0.002223 -0.000993 0.000063 0.001394 10 C -0.028142 -0.007973 -0.000993 0.000972 -0.001276 0.031492 11 H -0.005851 -0.001588 0.000063 -0.001276 0.016168 0.007013 12 C -0.013458 0.007143 0.001394 0.031492 0.007013 -0.004699 13 H 0.002571 -0.002758 -0.000062 -0.007030 -0.005208 0.010314 14 H 0.000233 0.003540 0.000091 0.002278 0.002861 -0.007188 15 H -0.004382 0.001101 0.000019 0.013008 0.004100 -0.008636 16 O -0.002374 0.004051 -0.000627 -0.000184 0.001038 -0.000697 17 O 0.000363 -0.001183 0.000181 0.000174 0.000132 0.000084 18 H 0.000083 -0.000084 0.000007 -0.000027 -0.000027 0.000000 19 O 0.036721 -0.000245 -0.002571 -0.011232 -0.013662 -0.020300 20 O -0.012225 0.000162 0.000856 0.005484 0.005363 0.005170 13 14 15 16 17 18 1 H 0.000109 -0.000018 -0.000019 -0.001292 0.000337 0.000074 2 C 0.000193 -0.000019 0.000197 -0.001890 0.001383 0.000083 3 H 0.000051 -0.000065 -0.000042 -0.000386 0.000097 0.000047 4 H -0.000026 0.000002 0.000024 0.000564 -0.000137 -0.000067 5 C -0.000802 0.000206 0.000915 0.001721 -0.001066 -0.000109 6 H 0.000358 -0.000065 -0.000182 -0.000225 -0.000193 0.000062 7 C 0.002571 0.000233 -0.004382 -0.002374 0.000363 0.000083 8 H -0.002758 0.003540 0.001101 0.004051 -0.001183 -0.000084 9 H -0.000062 0.000091 0.000019 -0.000627 0.000181 0.000007 10 C -0.007030 0.002278 0.013008 -0.000184 0.000174 -0.000027 11 H -0.005208 0.002861 0.004100 0.001038 0.000132 -0.000027 12 C 0.010314 -0.007188 -0.008636 -0.000697 0.000084 0.000000 13 H -0.005464 0.001429 0.005347 -0.000253 0.000151 -0.000015 14 H 0.001429 -0.000084 -0.002340 0.000064 0.000017 0.000005 15 H 0.005347 -0.002340 -0.009339 -0.000145 -0.000035 0.000009 16 O -0.000253 0.000064 -0.000145 0.001018 -0.000497 -0.000080 17 O 0.000151 0.000017 -0.000035 -0.000497 0.000225 -0.000005 18 H -0.000015 0.000005 0.000009 -0.000080 -0.000005 0.000052 19 O 0.000387 0.002984 -0.006989 -0.000253 0.000077 0.000008 20 O 0.001279 -0.003776 0.004129 0.000079 0.000017 -0.000001 19 20 1 H 0.000697 -0.000126 2 C 0.000903 -0.000293 3 H 0.000004 0.000001 4 H 0.000022 -0.000028 5 C 0.002363 -0.000681 6 H 0.000138 0.000343 7 C 0.036721 -0.012225 8 H -0.000245 0.000162 9 H -0.002571 0.000856 10 C -0.011232 0.005484 11 H -0.013662 0.005363 12 C -0.020300 0.005170 13 H 0.000387 0.001279 14 H 0.002984 -0.003776 15 H -0.006989 0.004129 16 O -0.000253 0.000079 17 O 0.000077 0.000017 18 H 0.000008 -0.000001 19 O 0.471905 -0.168359 20 O -0.168359 0.868579 Mulliken charges and spin densities: 1 2 1 H 0.209168 0.000029 2 C -1.240376 0.000103 3 H 0.276183 0.000102 4 H 0.265495 -0.000097 5 C 0.704273 -0.000515 6 H 0.403307 0.000279 7 C -0.293435 0.011912 8 H 0.305522 0.000493 9 H 0.254748 -0.002169 10 C 0.374715 -0.019506 11 H 0.231027 0.005751 12 C -1.030871 0.007824 13 H 0.331967 0.000570 14 H 0.259922 0.000155 15 H 0.247016 -0.003261 16 O -0.513601 -0.000367 17 O -0.275209 0.000118 18 H 0.120871 0.000013 19 O -0.229614 0.292596 20 O -0.401108 0.705972 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.489531 0.000137 5 C 1.107580 -0.000236 7 C 0.266836 0.010236 10 C 0.605742 -0.013756 12 C -0.191966 0.005288 16 O -0.513601 -0.000367 17 O -0.154337 0.000131 19 O -0.229614 0.292596 20 O -0.401108 0.705972 Electronic spatial extent (au): = 1547.1353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2042 Y= -0.6244 Z= -0.0333 Tot= 4.2504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3006 YY= -53.6733 ZZ= -54.6354 XY= 2.7508 XZ= 1.5874 YZ= -1.6868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4308 YY= 2.1965 ZZ= 1.2343 XY= 2.7508 XZ= 1.5874 YZ= -1.6868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -70.6826 YYY= 1.0656 ZZZ= 0.2441 XYY= -2.1301 XXY= 18.8935 XXZ= -4.8802 XZZ= 2.1040 YZZ= 0.0682 YYZ= 0.6478 XYZ= 1.6725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.9484 YYYY= -418.6342 ZZZZ= -134.8874 XXXY= -42.6009 XXXZ= 11.2850 YYYX= -27.6153 YYYZ= 0.2272 ZZZX= 1.3404 ZZZY= -5.7876 XXYY= -275.9915 XXZZ= -248.1157 YYZZ= -95.0332 XXYZ= -12.6718 YYXZ= 2.6869 ZZXY= -6.2144 N-N= 4.964662247929D+02 E-N=-2.159930160785D+03 KE= 4.950173447850D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00108 -0.00039 -0.00036 2 C(13) 0.00001 0.00909 0.00324 0.00303 3 H(1) 0.00000 -0.00541 -0.00193 -0.00180 4 H(1) -0.00002 -0.08020 -0.02862 -0.02675 5 C(13) -0.00050 -0.56203 -0.20055 -0.18747 6 H(1) 0.00009 0.38007 0.13562 0.12678 7 C(13) 0.00034 0.38541 0.13752 0.12856 8 H(1) -0.00002 -0.08299 -0.02961 -0.02768 9 H(1) -0.00017 -0.73827 -0.26343 -0.24626 10 C(13) -0.01020 -11.46706 -4.09173 -3.82500 11 H(1) 0.00332 14.85070 5.29910 4.95366 12 C(13) 0.00457 5.13986 1.83403 1.71447 13 H(1) -0.00023 -1.01860 -0.36346 -0.33977 14 H(1) -0.00021 -0.95544 -0.34092 -0.31870 15 H(1) -0.00025 -1.13296 -0.40427 -0.37792 16 O(17) -0.00001 0.00722 0.00257 0.00241 17 O(17) -0.00002 0.01077 0.00384 0.00359 18 H(1) 0.00000 -0.00426 -0.00152 -0.00142 19 O(17) 0.04023 -24.38760 -8.70210 -8.13483 20 O(17) 0.03952 -23.95794 -8.54879 -7.99151 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001404 -0.000534 -0.000870 2 Atom 0.001657 -0.000806 -0.000851 3 Atom 0.001412 -0.000721 -0.000691 4 Atom 0.001078 -0.000528 -0.000550 5 Atom 0.002881 -0.001316 -0.001565 6 Atom 0.002822 -0.001698 -0.001124 7 Atom 0.011077 -0.005684 -0.005393 8 Atom 0.005569 -0.003492 -0.002077 9 Atom 0.008170 -0.002713 -0.005457 10 Atom 0.013198 -0.003124 -0.010075 11 Atom 0.009213 -0.008933 -0.000280 12 Atom -0.007256 0.023236 -0.015980 13 Atom 0.002184 0.001194 -0.003378 14 Atom -0.001087 0.003237 -0.002150 15 Atom -0.002281 0.010314 -0.008033 16 Atom 0.001923 -0.000886 -0.001037 17 Atom 0.001562 -0.000620 -0.000942 18 Atom 0.001012 -0.000427 -0.000585 19 Atom -0.757356 0.649643 0.107713 20 Atom -1.417891 1.240218 0.177672 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000908 0.000063 0.000011 2 Atom 0.000409 0.000013 -0.000002 3 Atom 0.000251 0.000418 0.000042 4 Atom 0.000230 -0.000130 -0.000028 5 Atom 0.000081 0.000194 -0.000038 6 Atom 0.000520 -0.001669 -0.000174 7 Atom -0.000912 0.001964 -0.000774 8 Atom -0.000656 0.003701 -0.000333 9 Atom 0.006255 0.002305 0.000842 10 Atom -0.008222 -0.004396 0.003874 11 Atom -0.003846 -0.012572 0.004223 12 Atom -0.002483 0.000468 0.002504 13 Atom -0.004381 -0.001411 0.001151 14 Atom -0.005822 0.002850 -0.004470 15 Atom -0.007990 0.000042 0.002895 16 Atom -0.001036 -0.000755 0.000267 17 Atom -0.000930 0.000206 -0.000034 18 Atom -0.000510 0.000100 -0.000029 19 Atom 0.260509 -0.262987 -1.179522 20 Atom 0.508027 -0.420291 -2.132676 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.479 -0.171 -0.160 -0.3413 0.8354 0.4308 1 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 0.1384 -0.4087 0.9021 Bcc 0.0018 0.941 0.336 0.314 0.9297 0.3675 0.0238 Baa -0.0009 -0.117 -0.042 -0.039 -0.1573 0.9675 0.1977 2 C(13) Bbb -0.0009 -0.114 -0.041 -0.038 0.0268 -0.1960 0.9802 Bcc 0.0017 0.231 0.083 0.077 0.9872 0.1595 0.0049 Baa -0.0008 -0.412 -0.147 -0.137 -0.2093 0.2443 0.9468 3 H(1) Bbb -0.0007 -0.399 -0.143 -0.133 -0.0613 0.9631 -0.2620 Bcc 0.0015 0.811 0.289 0.271 0.9759 0.1129 0.1866 Baa -0.0006 -0.304 -0.108 -0.101 -0.0426 0.7070 0.7059 4 H(1) Bbb -0.0006 -0.294 -0.105 -0.098 0.1540 -0.6935 0.7038 Bcc 0.0011 0.598 0.213 0.200 0.9872 0.1387 -0.0793 Baa -0.0016 -0.212 -0.076 -0.071 -0.0459 0.1578 0.9864 5 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.0116 0.9873 -0.1585 Bcc 0.0029 0.388 0.138 0.129 0.9989 0.0187 0.0434 Baa -0.0018 -0.941 -0.336 -0.314 -0.2490 0.8768 -0.4113 6 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 0.2565 0.4692 0.8450 Bcc 0.0035 1.862 0.665 0.621 0.9339 0.1050 -0.3417 Baa -0.0063 -0.852 -0.304 -0.284 -0.0376 0.7366 0.6753 7 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 -0.1270 -0.6738 0.7279 Bcc 0.0114 1.525 0.544 0.509 0.9912 -0.0584 0.1188 Baa -0.0036 -1.933 -0.690 -0.645 -0.2577 0.6112 0.7484 8 H(1) Bbb -0.0035 -1.865 -0.665 -0.622 0.2806 0.7885 -0.5473 Bcc 0.0071 3.798 1.355 1.267 0.9246 -0.0690 0.3747 Baa -0.0059 -3.155 -1.126 -1.052 -0.3102 0.3767 0.8729 9 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 -0.3026 0.8313 -0.4662 Bcc 0.0114 6.069 2.165 2.024 0.9012 0.4087 0.1439 Baa -0.0118 -1.587 -0.566 -0.530 0.0396 -0.3748 0.9263 10 C(13) Bbb -0.0059 -0.792 -0.283 -0.264 0.4358 0.8407 0.3215 Bcc 0.0177 2.380 0.849 0.794 0.8992 -0.3910 -0.1966 Baa -0.0109 -5.804 -2.071 -1.936 -0.1841 0.8183 -0.5445 11 H(1) Bbb -0.0081 -4.342 -1.549 -1.448 0.5690 0.5404 0.6199 Bcc 0.0190 10.145 3.620 3.384 0.8015 -0.1957 -0.5651 Baa -0.0162 -2.172 -0.775 -0.724 -0.0710 -0.0677 0.9952 12 C(13) Bbb -0.0074 -0.994 -0.355 -0.331 0.9943 0.0744 0.0760 Bcc 0.0236 3.165 1.130 1.056 -0.0792 0.9949 0.0620 Baa -0.0037 -1.985 -0.708 -0.662 0.1886 -0.0614 0.9801 13 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.6521 0.7541 -0.0782 Bcc 0.0064 3.433 1.225 1.145 0.7343 -0.6539 -0.1823 Baa -0.0052 -2.770 -0.989 -0.924 0.7261 0.6378 0.2568 14 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 -0.4543 0.1646 0.8755 Bcc 0.0097 5.155 1.839 1.720 -0.5161 0.7524 -0.4092 Baa -0.0089 -4.766 -1.701 -1.590 -0.3361 -0.2750 0.9008 15 H(1) Bbb -0.0056 -2.964 -1.058 -0.989 0.8394 0.3462 0.4189 Bcc 0.0145 7.730 2.758 2.579 -0.4271 0.8969 0.1145 Baa -0.0012 0.090 0.032 0.030 0.1027 0.7713 -0.6281 16 O(17) Bbb -0.0012 0.087 0.031 0.029 0.3647 0.5583 0.7452 Bcc 0.0024 -0.177 -0.063 -0.059 0.9255 -0.3056 -0.2240 Baa -0.0010 0.072 0.026 0.024 -0.2984 -0.6718 0.6780 17 O(17) Bbb -0.0009 0.067 0.024 0.022 0.1851 0.6561 0.7316 Bcc 0.0019 -0.139 -0.050 -0.046 0.9363 -0.3438 0.0714 Baa -0.0006 -0.316 -0.113 -0.105 -0.2354 -0.5892 0.7729 18 H(1) Bbb -0.0006 -0.314 -0.112 -0.105 0.1992 0.7491 0.6318 Bcc 0.0012 0.630 0.225 0.210 0.9513 -0.3027 0.0590 Baa -0.8665 62.697 22.372 20.914 0.6236 0.4105 0.6653 19 O(17) Bbb -0.7787 56.348 20.106 18.796 0.7670 -0.4859 -0.4191 Bcc 1.6452 -119.045 -42.478 -39.709 0.1513 0.7716 -0.6178 Baa -1.5252 110.362 39.380 36.813 0.8846 0.1719 0.4336 20 O(17) Bbb -1.4798 107.079 38.208 35.718 -0.4425 0.6030 0.6637 Bcc 3.0050 -217.441 -77.588 -72.530 0.1474 0.7790 -0.6095 --------------------------------------------------------------------------------- 1\1\GINC-NODE357\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.1607387 19,-2.4900274862,0.1999147615\C,2.4440562154,-1.439314233,0.1478861478 \H,2.6859738697,-1.1048120222,1.1560931778\H,3.3326374887,-1.355251801 4,-0.4771023629\C,1.306959776,-0.6195482551,-0.4365005904\H,1.07063180 17,-0.9882110472,-1.43877305\C,0.0509502842,-0.6779354251,0.4251356778 \H,0.2681216461,-0.2755874977,1.4155595906\H,-0.2021645821,-1.73184646 53,0.5543826558\C,-1.1536359332,0.0275755026,-0.1791558531\H,-1.219395 694,-0.1705329825,-1.2507266973\C,-1.2433095639,1.5109162651,0.0975377 637\H,-0.4004172672,2.0192485617,-0.3646742148\H,-1.2122931045,1.69830 68866,1.1710248808\H,-2.169764079,1.9110821288,-0.3095643921\O,1.71210 10222,0.7147516821,-0.7394024771\O,2.0411102647,1.3851615949,0.4768613 044\H,2.9960115455,1.4670625985,0.395221655\O,-2.3145776827,-0.6446569 997,0.4117572837\O,-3.4175507266,-0.3539440049,-0.2090952612\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8649202\S2=0.754623\S2-1=0.\S2A=0.7 50014\RMSD=6.944e-09\RMSF=2.955e-06\Dipole=1.6545055,-0.2429516,0.0031 55\Quadrupole=-2.526264,1.651706,0.8745581,-2.0303635,1.224236,1.26378 21\PG=C01 [X(C5H11O4)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 3 days 13 hours 37 minutes 16.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 14:45:58 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-ss-r046.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.160738719,-2.4900274862,0.1999147615 C,0,2.4440562154,-1.439314233,0.1478861478 H,0,2.6859738697,-1.1048120222,1.1560931778 H,0,3.3326374887,-1.3552518014,-0.4771023629 C,0,1.306959776,-0.6195482551,-0.4365005904 H,0,1.0706318017,-0.9882110472,-1.43877305 C,0,0.0509502842,-0.6779354251,0.4251356778 H,0,0.2681216461,-0.2755874977,1.4155595906 H,0,-0.2021645821,-1.7318464653,0.5543826558 C,0,-1.1536359332,0.0275755026,-0.1791558531 H,0,-1.219395694,-0.1705329825,-1.2507266973 C,0,-1.2433095639,1.5109162651,0.0975377637 H,0,-0.4004172672,2.0192485617,-0.3646742148 H,0,-1.2122931045,1.6983068866,1.1710248808 H,0,-2.169764079,1.9110821288,-0.3095643921 O,0,1.7121010222,0.7147516821,-0.7394024771 O,0,2.0411102647,1.3851615949,0.4768613044 H,0,2.9960115455,1.4670625985,0.395221655 O,0,-2.3145776827,-0.6446569997,0.4117572837 O,0,-3.4175507266,-0.3539440049,-0.2090952612 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5243 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.427 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0916 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5212 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5116 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4659 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4272 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2987 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0389 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2923 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1353 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0287 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8928 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3791 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4171 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2571 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.9517 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0893 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.4864 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.9395 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.5761 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.157 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.217 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.1439 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.3201 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.1323 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.6993 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.4289 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.7333 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7427 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.352 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.2227 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.5687 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.3186 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.0528 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.4297 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.2079 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.2321 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8916 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3334 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.164 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.3109 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.9503 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -169.8063 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.8481 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.587 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 70.6565 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.2152 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.5237 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -50.2802 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 60.738 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -55.1884 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -174.9237 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -177.8131 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 66.2606 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -53.4747 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -66.9828 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 177.0908 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 57.3555 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -65.2063 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 178.7461 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 62.6744 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 41.0624 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -85.7272 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 154.1416 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 165.0025 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 38.2129 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -81.9183 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -78.1236 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 155.0867 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 34.9555 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 64.08 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -55.2216 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -175.824 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -62.6876 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 178.0107 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 57.4083 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -178.2737 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 62.4246 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -58.1778 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -166.3486 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -49.5279 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 69.4644 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 109.9065 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 2.160739 -2.490027 0.199915 2 6 0 2.444056 -1.439314 0.147886 3 1 0 2.685974 -1.104812 1.156093 4 1 0 3.332637 -1.355252 -0.477102 5 6 0 1.306960 -0.619548 -0.436501 6 1 0 1.070632 -0.988211 -1.438773 7 6 0 0.050950 -0.677935 0.425136 8 1 0 0.268122 -0.275587 1.415560 9 1 0 -0.202165 -1.731846 0.554383 10 6 0 -1.153636 0.027576 -0.179156 11 1 0 -1.219396 -0.170533 -1.250727 12 6 0 -1.243310 1.510916 0.097538 13 1 0 -0.400417 2.019249 -0.364674 14 1 0 -1.212293 1.698307 1.171025 15 1 0 -2.169764 1.911082 -0.309564 16 8 0 1.712101 0.714752 -0.739402 17 8 0 2.041110 1.385162 0.476861 18 1 0 2.996012 1.467063 0.395222 19 8 0 -2.314578 -0.644657 0.411757 20 8 0 -3.417551 -0.353944 -0.209095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089483 0.000000 3 H 1.763227 1.089448 0.000000 4 H 1.766187 1.089612 1.774323 0.000000 5 C 2.152360 1.518721 2.161832 2.155523 0.000000 6 H 2.475699 2.146457 3.058800 2.485196 1.093761 7 C 2.790270 2.526563 2.767647 3.470196 1.524266 8 H 3.156507 2.774157 2.569231 3.760200 2.151191 9 H 2.506750 2.693195 3.016052 3.701434 2.120498 10 C 4.179366 3.898988 4.219928 4.704002 2.557250 11 H 4.348531 4.121505 4.681621 4.766871 2.692035 12 C 5.254101 4.722612 4.837545 5.429956 3.365702 13 H 5.216498 4.507261 4.647397 5.033447 3.143810 14 H 5.464663 4.925482 4.801477 5.718124 3.781961 15 H 6.195368 5.720293 5.901014 6.401049 4.302071 16 O 3.369600 2.441934 2.802168 2.641941 1.426971 17 O 3.886914 2.871977 2.660296 3.176154 2.322083 18 H 4.048998 2.968645 2.699924 2.973167 2.810445 19 O 4.845485 4.831739 5.076544 5.760734 3.719638 20 O 5.987274 5.971926 6.299250 6.829311 4.737432 6 7 8 9 10 6 H 0.000000 7 C 2.147132 0.000000 8 H 3.049438 1.090865 0.000000 9 H 2.479047 1.091559 1.755985 0.000000 10 C 2.750604 1.521165 2.157874 2.130479 0.000000 11 H 2.438890 2.163273 3.054968 2.594394 1.091712 12 C 3.736337 2.563884 2.685740 3.436306 1.511589 13 H 3.516033 2.846460 2.980344 3.867129 2.137409 14 H 4.386362 2.792608 2.479452 3.628575 2.148900 15 H 4.492347 3.489179 3.701468 4.229513 2.144090 16 O 1.949534 2.460721 2.776636 3.365135 2.999756 17 O 3.200684 2.867016 2.604368 3.841098 3.532676 18 H 3.619253 3.643528 3.394010 4.526222 4.429628 19 O 3.873259 2.365800 2.795383 2.380045 1.465899 20 O 4.696614 3.540864 4.028626 3.580534 2.296032 11 12 13 14 15 11 H 0.000000 12 C 2.155379 0.000000 13 H 2.500192 1.087432 0.000000 14 H 3.059002 1.090161 1.766499 0.000000 15 H 2.474289 1.088202 1.773506 1.775998 0.000000 16 O 3.104650 3.173137 2.510949 3.628938 4.084709 17 O 4.004453 3.308642 2.659193 3.341341 4.315845 18 H 4.812538 4.249986 3.523930 4.285461 5.232506 19 O 2.046478 2.427518 3.370942 2.698333 2.659526 20 O 2.439369 2.880808 3.841789 3.313552 2.587935 16 17 18 19 20 16 O 0.000000 17 O 1.427233 0.000000 18 H 1.871302 0.961878 0.000000 19 O 4.403101 4.805873 5.715067 0.000000 20 O 5.266561 5.769922 6.694404 1.298661 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 -2.156642 -2.503510 -0.178733 2 6 0 -2.441972 -1.452792 -0.139323 3 1 0 -2.676855 -1.128762 -1.152601 4 1 0 -3.335335 -1.363942 0.478140 5 6 0 -1.310555 -0.625386 0.445320 6 1 0 -1.081163 -0.983642 1.452963 7 6 0 -0.048042 -0.690325 -0.406285 8 1 0 -0.258419 -0.298236 -1.402274 9 1 0 0.207669 -1.745060 -0.523101 10 6 0 1.150890 0.023140 0.199907 11 1 0 1.208936 -0.164157 1.273865 12 6 0 1.240330 1.503790 -0.090917 13 1 0 0.393213 2.015337 0.359885 14 1 0 1.217058 1.680407 -1.166424 15 1 0 2.163089 1.909505 0.319075 16 8 0 -1.720023 0.711210 0.731840 17 8 0 -2.040960 1.368912 -0.493485 18 1 0 -2.996571 1.450070 -0.419802 19 8 0 2.317265 -0.653066 -0.375572 20 8 0 3.415107 -0.354377 0.250565 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0481969 0.8642619 0.7324367 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.4785001326 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 496.4662247929 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 Initial guess from the checkpoint file: "24-hp-ss-r046.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) = -497.864920165 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.91732859D+02 **** Warning!!: The largest beta MO coefficient is 0.91350217D+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= 6.42D+01 1.41D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.51D+00 3.37D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.60D-01 1.58D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-02 1.04D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.36D-04 1.12D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-06 1.12D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-08 1.24D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-10 9.75D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.02D-12 8.64D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.96D-14 1.54D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 83.04 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 -- -19.36618 -19.32424 -19.32151 -19.31506 -10.35951 Alpha occ. eigenvalues -- -10.35379 -10.29860 -10.29088 -10.27651 -1.30164 Alpha occ. eigenvalues -- -1.24756 -1.03354 -0.98703 -0.89059 -0.85226 Alpha occ. eigenvalues -- -0.80242 -0.71517 -0.70048 -0.62962 -0.61542 Alpha occ. eigenvalues -- -0.60038 -0.58842 -0.58458 -0.55221 -0.53303 Alpha occ. eigenvalues -- -0.52008 -0.49920 -0.48626 -0.47898 -0.47434 Alpha occ. eigenvalues -- -0.44907 -0.44057 -0.43013 -0.40108 -0.36911 Alpha occ. eigenvalues -- -0.36011 -0.35716 Alpha virt. eigenvalues -- 0.02373 0.03414 0.03802 0.04233 0.05190 Alpha virt. eigenvalues -- 0.05696 0.05748 0.06439 0.06726 0.07863 Alpha virt. eigenvalues -- 0.08135 0.08700 0.10448 0.10722 0.11335 Alpha virt. eigenvalues -- 0.11607 0.11845 0.12392 0.12754 0.13277 Alpha virt. eigenvalues -- 0.13827 0.14239 0.14606 0.15027 0.15110 Alpha virt. eigenvalues -- 0.15266 0.16112 0.16222 0.17092 0.17225 Alpha virt. eigenvalues -- 0.17782 0.18717 0.19541 0.20075 0.20879 Alpha virt. eigenvalues -- 0.21521 0.21811 0.22292 0.22473 0.23260 Alpha virt. eigenvalues -- 0.23665 0.24040 0.24407 0.25058 0.25266 Alpha virt. eigenvalues -- 0.26055 0.26496 0.26568 0.26976 0.27360 Alpha virt. eigenvalues -- 0.28413 0.29059 0.29947 0.30066 0.30499 Alpha virt. eigenvalues -- 0.31185 0.31383 0.31938 0.32480 0.33283 Alpha virt. eigenvalues -- 0.33868 0.34199 0.34446 0.35110 0.35824 Alpha virt. eigenvalues -- 0.35968 0.36311 0.36986 0.37651 0.37868 Alpha virt. eigenvalues -- 0.38251 0.38593 0.38983 0.39897 0.40084 Alpha virt. eigenvalues -- 0.40591 0.41268 0.41718 0.41940 0.42626 Alpha virt. eigenvalues -- 0.42847 0.43408 0.43811 0.44312 0.44420 Alpha virt. eigenvalues -- 0.45112 0.46129 0.46425 0.46467 0.47303 Alpha virt. eigenvalues -- 0.47440 0.47820 0.48605 0.49520 0.50225 Alpha virt. eigenvalues -- 0.50418 0.51237 0.51920 0.52346 0.52961 Alpha virt. eigenvalues -- 0.53230 0.54220 0.54356 0.54779 0.55547 Alpha virt. eigenvalues -- 0.56403 0.56779 0.57975 0.58309 0.59030 Alpha virt. eigenvalues -- 0.59107 0.59601 0.60026 0.60682 0.60990 Alpha virt. eigenvalues -- 0.62427 0.63083 0.63827 0.64756 0.65036 Alpha virt. eigenvalues -- 0.65688 0.66151 0.67583 0.68343 0.69409 Alpha virt. eigenvalues -- 0.70387 0.70809 0.71970 0.72450 0.73600 Alpha virt. eigenvalues -- 0.74312 0.74705 0.75287 0.75849 0.76710 Alpha virt. eigenvalues -- 0.77419 0.78253 0.78754 0.79112 0.79342 Alpha virt. eigenvalues -- 0.79930 0.80683 0.81231 0.82113 0.82462 Alpha virt. eigenvalues -- 0.83132 0.83584 0.84513 0.85059 0.85785 Alpha virt. eigenvalues -- 0.86441 0.86632 0.87397 0.87835 0.88309 Alpha virt. eigenvalues -- 0.89141 0.90115 0.90728 0.90913 0.91628 Alpha virt. eigenvalues -- 0.91920 0.93166 0.93336 0.94338 0.94929 Alpha virt. eigenvalues -- 0.95251 0.96507 0.97390 0.97606 0.98175 Alpha virt. eigenvalues -- 0.98664 0.99333 0.99963 1.01096 1.01752 Alpha virt. eigenvalues -- 1.01951 1.02317 1.03429 1.03917 1.04315 Alpha virt. eigenvalues -- 1.04459 1.05567 1.07337 1.07620 1.08110 Alpha virt. eigenvalues -- 1.09011 1.09339 1.09396 1.10153 1.10866 Alpha virt. eigenvalues -- 1.11328 1.12497 1.12831 1.13516 1.14066 Alpha virt. eigenvalues -- 1.14427 1.15969 1.16830 1.17710 1.18428 Alpha virt. eigenvalues -- 1.18777 1.19606 1.20350 1.20964 1.21617 Alpha virt. eigenvalues -- 1.22560 1.23483 1.24394 1.25404 1.25922 Alpha virt. eigenvalues -- 1.26713 1.26936 1.28757 1.28891 1.30155 Alpha virt. eigenvalues -- 1.30436 1.31886 1.32406 1.33153 1.33960 Alpha virt. eigenvalues -- 1.34445 1.35379 1.36034 1.36926 1.38420 Alpha virt. eigenvalues -- 1.39292 1.40708 1.40954 1.42682 1.42950 Alpha virt. eigenvalues -- 1.43582 1.43868 1.45417 1.46409 1.46613 Alpha virt. eigenvalues -- 1.47285 1.47513 1.49116 1.50418 1.50723 Alpha virt. eigenvalues -- 1.51585 1.52408 1.53062 1.54299 1.54507 Alpha virt. eigenvalues -- 1.55908 1.56624 1.57304 1.57853 1.58812 Alpha virt. eigenvalues -- 1.59325 1.60315 1.61154 1.61800 1.61969 Alpha virt. eigenvalues -- 1.62740 1.63123 1.64296 1.64684 1.65316 Alpha virt. eigenvalues -- 1.66052 1.66463 1.67722 1.68541 1.68632 Alpha virt. eigenvalues -- 1.69346 1.70026 1.70700 1.71680 1.72541 Alpha virt. eigenvalues -- 1.74156 1.74360 1.75588 1.75854 1.76742 Alpha virt. eigenvalues -- 1.77260 1.77924 1.78837 1.79768 1.80833 Alpha virt. eigenvalues -- 1.81410 1.82310 1.83474 1.84150 1.85226 Alpha virt. eigenvalues -- 1.85873 1.86793 1.88247 1.88718 1.89788 Alpha virt. eigenvalues -- 1.90746 1.91129 1.92261 1.93270 1.94118 Alpha virt. eigenvalues -- 1.94316 1.95946 1.97767 1.98178 2.00693 Alpha virt. eigenvalues -- 2.01472 2.02564 2.03340 2.03471 2.04625 Alpha virt. eigenvalues -- 2.05945 2.07247 2.08350 2.08676 2.10600 Alpha virt. eigenvalues -- 2.10970 2.11857 2.12210 2.13301 2.14386 Alpha virt. eigenvalues -- 2.14835 2.17045 2.17559 2.18126 2.19533 Alpha virt. eigenvalues -- 2.20619 2.21195 2.23337 2.23964 2.24458 Alpha virt. eigenvalues -- 2.25167 2.26027 2.27777 2.28156 2.29023 Alpha virt. eigenvalues -- 2.29885 2.30831 2.32421 2.34102 2.35794 Alpha virt. eigenvalues -- 2.36065 2.39146 2.40150 2.40670 2.40883 Alpha virt. eigenvalues -- 2.43179 2.45296 2.46365 2.47233 2.47494 Alpha virt. eigenvalues -- 2.49175 2.49797 2.52543 2.52742 2.55439 Alpha virt. eigenvalues -- 2.57437 2.58457 2.60647 2.64113 2.64556 Alpha virt. eigenvalues -- 2.66965 2.67924 2.69645 2.71394 2.75118 Alpha virt. eigenvalues -- 2.76564 2.78086 2.78304 2.79283 2.83868 Alpha virt. eigenvalues -- 2.84255 2.84847 2.87822 2.88901 2.90904 Alpha virt. eigenvalues -- 2.92560 2.93212 2.94691 2.96416 2.97437 Alpha virt. eigenvalues -- 3.01224 3.03172 3.04411 3.05464 3.11481 Alpha virt. eigenvalues -- 3.12996 3.15442 3.16379 3.18636 3.19662 Alpha virt. eigenvalues -- 3.20574 3.23298 3.23589 3.27282 3.28428 Alpha virt. eigenvalues -- 3.29471 3.30206 3.33293 3.34432 3.35177 Alpha virt. eigenvalues -- 3.36584 3.38181 3.40515 3.41785 3.44202 Alpha virt. eigenvalues -- 3.44563 3.45484 3.48217 3.48370 3.49687 Alpha virt. eigenvalues -- 3.50971 3.51715 3.52325 3.53532 3.54468 Alpha virt. eigenvalues -- 3.55405 3.58099 3.58387 3.60230 3.61974 Alpha virt. eigenvalues -- 3.63340 3.64015 3.64658 3.65408 3.69411 Alpha virt. eigenvalues -- 3.70288 3.70930 3.72564 3.72830 3.73756 Alpha virt. eigenvalues -- 3.75608 3.75843 3.77570 3.78545 3.79815 Alpha virt. eigenvalues -- 3.81026 3.82041 3.83590 3.85394 3.86853 Alpha virt. eigenvalues -- 3.89693 3.90134 3.92752 3.95055 3.95569 Alpha virt. eigenvalues -- 3.96750 3.97042 3.97446 3.99231 4.01448 Alpha virt. eigenvalues -- 4.02390 4.03773 4.04529 4.04902 4.05945 Alpha virt. eigenvalues -- 4.06908 4.09657 4.09966 4.11079 4.11963 Alpha virt. eigenvalues -- 4.13083 4.13805 4.15826 4.17455 4.20451 Alpha virt. eigenvalues -- 4.21244 4.22820 4.24006 4.24898 4.28861 Alpha virt. eigenvalues -- 4.29996 4.30626 4.30806 4.34002 4.35681 Alpha virt. eigenvalues -- 4.36931 4.37422 4.40220 4.42030 4.42599 Alpha virt. eigenvalues -- 4.45269 4.46862 4.47343 4.48605 4.49652 Alpha virt. eigenvalues -- 4.51303 4.54844 4.56020 4.56771 4.58015 Alpha virt. eigenvalues -- 4.58989 4.59695 4.62488 4.64544 4.64948 Alpha virt. eigenvalues -- 4.66011 4.66929 4.68431 4.70091 4.71363 Alpha virt. eigenvalues -- 4.72950 4.74182 4.76019 4.79201 4.79491 Alpha virt. eigenvalues -- 4.80624 4.82660 4.85642 4.86747 4.87543 Alpha virt. eigenvalues -- 4.89116 4.92053 4.93908 4.95755 4.96000 Alpha virt. eigenvalues -- 4.97820 5.01344 5.01578 5.03471 5.04647 Alpha virt. eigenvalues -- 5.07450 5.08687 5.09536 5.10791 5.14390 Alpha virt. eigenvalues -- 5.14855 5.16336 5.18002 5.19184 5.19424 Alpha virt. eigenvalues -- 5.20843 5.21348 5.22425 5.24760 5.27218 Alpha virt. eigenvalues -- 5.30310 5.31257 5.34254 5.34315 5.36943 Alpha virt. eigenvalues -- 5.37977 5.39647 5.42865 5.45835 5.47067 Alpha virt. eigenvalues -- 5.51680 5.53023 5.56072 5.57553 5.58902 Alpha virt. eigenvalues -- 5.61939 5.64241 5.65173 5.67677 5.68629 Alpha virt. eigenvalues -- 5.76173 5.82895 5.85820 5.86339 5.89237 Alpha virt. eigenvalues -- 5.91049 5.93807 5.95259 5.96032 5.99366 Alpha virt. eigenvalues -- 6.01201 6.01928 6.03942 6.05219 6.10320 Alpha virt. eigenvalues -- 6.20065 6.20443 6.22667 6.25465 6.27321 Alpha virt. eigenvalues -- 6.29479 6.32423 6.37707 6.38886 6.40159 Alpha virt. eigenvalues -- 6.43010 6.45740 6.48813 6.52443 6.55377 Alpha virt. eigenvalues -- 6.58597 6.58741 6.59937 6.62538 6.64959 Alpha virt. eigenvalues -- 6.67893 6.69444 6.72025 6.74352 6.76340 Alpha virt. eigenvalues -- 6.79311 6.80234 6.81324 6.90458 6.91953 Alpha virt. eigenvalues -- 6.92825 6.95891 6.99986 7.01845 7.02424 Alpha virt. eigenvalues -- 7.02931 7.10648 7.12458 7.15830 7.17207 Alpha virt. eigenvalues -- 7.19371 7.26771 7.28257 7.29677 7.36655 Alpha virt. eigenvalues -- 7.38789 7.47609 7.50892 7.59750 7.74801 Alpha virt. eigenvalues -- 7.82227 7.85904 7.96343 8.20626 8.33095 Alpha virt. eigenvalues -- 8.34715 13.42781 14.93152 15.29126 15.44408 Alpha virt. eigenvalues -- 17.37297 17.54448 17.96717 18.46532 19.13107 Beta occ. eigenvalues -- -19.35717 -19.32424 -19.32151 -19.29832 -10.35953 Beta occ. eigenvalues -- -10.35413 -10.29858 -10.29088 -10.27627 -1.27310 Beta occ. eigenvalues -- -1.24755 -1.03339 -0.96280 -0.88364 -0.84123 Beta occ. eigenvalues -- -0.80177 -0.71229 -0.69561 -0.62611 -0.60748 Beta occ. eigenvalues -- -0.59489 -0.57881 -0.55291 -0.54847 -0.52507 Beta occ. eigenvalues -- -0.50175 -0.49690 -0.48495 -0.47748 -0.46377 Beta occ. eigenvalues -- -0.44422 -0.43050 -0.42566 -0.40060 -0.36760 Beta occ. eigenvalues -- -0.34167 Beta virt. eigenvalues -- -0.02468 0.02373 0.03434 0.03815 0.04263 Beta virt. eigenvalues -- 0.05245 0.05739 0.05751 0.06456 0.06745 Beta virt. eigenvalues -- 0.07998 0.08136 0.08726 0.10453 0.10732 Beta virt. eigenvalues -- 0.11353 0.11637 0.11944 0.12448 0.12789 Beta virt. eigenvalues -- 0.13309 0.13898 0.14288 0.14652 0.15066 Beta virt. eigenvalues -- 0.15136 0.15503 0.16131 0.16252 0.17135 Beta virt. eigenvalues -- 0.17413 0.17804 0.18821 0.19561 0.20149 Beta virt. eigenvalues -- 0.20939 0.21575 0.21942 0.22396 0.22779 Beta virt. eigenvalues -- 0.23339 0.23832 0.24193 0.24613 0.25218 Beta virt. eigenvalues -- 0.25344 0.26075 0.26584 0.26674 0.27204 Beta virt. eigenvalues -- 0.27469 0.28642 0.29157 0.30052 0.30080 Beta virt. eigenvalues -- 0.30651 0.31203 0.31445 0.32107 0.32506 Beta virt. eigenvalues -- 0.33331 0.33919 0.34368 0.34526 0.35156 Beta virt. eigenvalues -- 0.35835 0.36020 0.36335 0.37036 0.37666 Beta virt. eigenvalues -- 0.37882 0.38257 0.38629 0.38998 0.39908 Beta virt. eigenvalues -- 0.40112 0.40646 0.41290 0.41795 0.42004 Beta virt. eigenvalues -- 0.42650 0.42869 0.43437 0.43813 0.44326 Beta virt. eigenvalues -- 0.44451 0.45144 0.46159 0.46459 0.46490 Beta virt. eigenvalues -- 0.47313 0.47464 0.47846 0.48655 0.49585 Beta virt. eigenvalues -- 0.50236 0.50423 0.51277 0.51939 0.52383 Beta virt. eigenvalues -- 0.52996 0.53271 0.54234 0.54382 0.54818 Beta virt. eigenvalues -- 0.55567 0.56472 0.56844 0.57986 0.58323 Beta virt. eigenvalues -- 0.59044 0.59118 0.59718 0.60040 0.60703 Beta virt. eigenvalues -- 0.61008 0.62476 0.63126 0.63848 0.64772 Beta virt. eigenvalues -- 0.65330 0.65731 0.66172 0.67697 0.68440 Beta virt. eigenvalues -- 0.69427 0.70478 0.70833 0.72000 0.72474 Beta virt. eigenvalues -- 0.73638 0.74371 0.74830 0.75456 0.75985 Beta virt. eigenvalues -- 0.76780 0.77432 0.78303 0.78924 0.79239 Beta virt. eigenvalues -- 0.79507 0.80189 0.80837 0.81379 0.82221 Beta virt. eigenvalues -- 0.82523 0.83204 0.83659 0.84670 0.85150 Beta virt. eigenvalues -- 0.85811 0.86516 0.86668 0.87482 0.87926 Beta virt. eigenvalues -- 0.88371 0.89194 0.90208 0.90776 0.90974 Beta virt. eigenvalues -- 0.91648 0.92011 0.93213 0.93493 0.94400 Beta virt. eigenvalues -- 0.94988 0.95278 0.96692 0.97418 0.97640 Beta virt. eigenvalues -- 0.98231 0.98744 0.99379 1.00066 1.01112 Beta virt. eigenvalues -- 1.01813 1.02062 1.02338 1.03496 1.03965 Beta virt. eigenvalues -- 1.04363 1.04539 1.05660 1.07431 1.07666 Beta virt. eigenvalues -- 1.08272 1.09042 1.09403 1.09477 1.10203 Beta virt. eigenvalues -- 1.10942 1.11451 1.12501 1.12845 1.13539 Beta virt. eigenvalues -- 1.14230 1.14518 1.15986 1.16869 1.17719 Beta virt. eigenvalues -- 1.18471 1.18820 1.19647 1.20361 1.20995 Beta virt. eigenvalues -- 1.21648 1.22601 1.23623 1.24436 1.25435 Beta virt. eigenvalues -- 1.25973 1.26765 1.27024 1.28788 1.28940 Beta virt. eigenvalues -- 1.30189 1.30511 1.31961 1.32432 1.33284 Beta virt. eigenvalues -- 1.33978 1.34508 1.35407 1.36083 1.37027 Beta virt. eigenvalues -- 1.38499 1.39310 1.41001 1.41070 1.42832 Beta virt. eigenvalues -- 1.43036 1.43720 1.44064 1.45543 1.46498 Beta virt. eigenvalues -- 1.46725 1.47329 1.47588 1.49150 1.50524 Beta virt. eigenvalues -- 1.50743 1.51767 1.52517 1.53186 1.54374 Beta virt. eigenvalues -- 1.54547 1.55997 1.56693 1.57377 1.57924 Beta virt. eigenvalues -- 1.58850 1.59357 1.60435 1.61244 1.61903 Beta virt. eigenvalues -- 1.62068 1.62829 1.63181 1.64355 1.64734 Beta virt. eigenvalues -- 1.65358 1.66114 1.66529 1.67805 1.68599 Beta virt. eigenvalues -- 1.68650 1.69384 1.70071 1.70742 1.71782 Beta virt. eigenvalues -- 1.72594 1.74210 1.74473 1.75646 1.75946 Beta virt. eigenvalues -- 1.76805 1.77352 1.77977 1.78948 1.79920 Beta virt. eigenvalues -- 1.80913 1.81431 1.82330 1.83524 1.84222 Beta virt. eigenvalues -- 1.85322 1.85911 1.86834 1.88350 1.88844 Beta virt. eigenvalues -- 1.89890 1.90796 1.91215 1.92343 1.93360 Beta virt. eigenvalues -- 1.94264 1.94422 1.96035 1.97853 1.98377 Beta virt. eigenvalues -- 2.00849 2.01579 2.02703 2.03444 2.03815 Beta virt. eigenvalues -- 2.04778 2.06066 2.07430 2.08571 2.09441 Beta virt. eigenvalues -- 2.10881 2.11112 2.12273 2.12579 2.14003 Beta virt. eigenvalues -- 2.14888 2.15126 2.17325 2.17936 2.19065 Beta virt. eigenvalues -- 2.19704 2.20712 2.21656 2.23634 2.24148 Beta virt. eigenvalues -- 2.24645 2.25684 2.26532 2.27919 2.28302 Beta virt. eigenvalues -- 2.29540 2.30063 2.31045 2.32775 2.34385 Beta virt. eigenvalues -- 2.35924 2.36417 2.39304 2.40366 2.40803 Beta virt. eigenvalues -- 2.41161 2.43297 2.45460 2.46609 2.47471 Beta virt. eigenvalues -- 2.47748 2.49526 2.50115 2.52677 2.52996 Beta virt. eigenvalues -- 2.55583 2.57486 2.58713 2.60968 2.64296 Beta virt. eigenvalues -- 2.64721 2.67147 2.68207 2.70019 2.71827 Beta virt. eigenvalues -- 2.75259 2.76802 2.78290 2.78421 2.79547 Beta virt. eigenvalues -- 2.84051 2.84320 2.85093 2.88058 2.89074 Beta virt. eigenvalues -- 2.91220 2.92813 2.93435 2.94814 2.96531 Beta virt. eigenvalues -- 2.97553 3.01546 3.03349 3.04984 3.05685 Beta virt. eigenvalues -- 3.11843 3.13060 3.15564 3.16518 3.18756 Beta virt. eigenvalues -- 3.19775 3.20932 3.23596 3.23820 3.27440 Beta virt. eigenvalues -- 3.28775 3.29524 3.30551 3.33368 3.34683 Beta virt. eigenvalues -- 3.35304 3.37095 3.38439 3.40660 3.41933 Beta virt. eigenvalues -- 3.44329 3.44619 3.45565 3.48356 3.48441 Beta virt. eigenvalues -- 3.49870 3.51060 3.51807 3.52420 3.53649 Beta virt. eigenvalues -- 3.54498 3.55514 3.58121 3.58438 3.60273 Beta virt. eigenvalues -- 3.62013 3.63429 3.64059 3.64696 3.65481 Beta virt. eigenvalues -- 3.69479 3.70309 3.70955 3.72625 3.72935 Beta virt. eigenvalues -- 3.73789 3.75648 3.75887 3.77604 3.78626 Beta virt. eigenvalues -- 3.79859 3.81073 3.82109 3.83662 3.85421 Beta virt. eigenvalues -- 3.86877 3.89726 3.90186 3.92802 3.95242 Beta virt. eigenvalues -- 3.95640 3.96835 3.97127 3.97501 3.99277 Beta virt. eigenvalues -- 4.01524 4.02480 4.03831 4.04564 4.05083 Beta virt. eigenvalues -- 4.06021 4.06957 4.09802 4.10007 4.11168 Beta virt. eigenvalues -- 4.12015 4.13229 4.13840 4.15907 4.17602 Beta virt. eigenvalues -- 4.20525 4.21338 4.23079 4.24105 4.24974 Beta virt. eigenvalues -- 4.28993 4.30319 4.30877 4.31011 4.34101 Beta virt. eigenvalues -- 4.35940 4.37498 4.38262 4.40381 4.42406 Beta virt. eigenvalues -- 4.42788 4.45582 4.47121 4.47486 4.48680 Beta virt. eigenvalues -- 4.49715 4.51694 4.55143 4.56321 4.57268 Beta virt. eigenvalues -- 4.58584 4.59145 4.59909 4.62656 4.64708 Beta virt. eigenvalues -- 4.65332 4.66120 4.66983 4.68577 4.70452 Beta virt. eigenvalues -- 4.71445 4.73109 4.74289 4.76113 4.79609 Beta virt. eigenvalues -- 4.79661 4.80925 4.83009 4.86086 4.87251 Beta virt. eigenvalues -- 4.87688 4.89195 4.92261 4.94067 4.95830 Beta virt. eigenvalues -- 4.96113 4.97974 5.01426 5.01613 5.03515 Beta virt. eigenvalues -- 5.04748 5.07485 5.08754 5.09597 5.10818 Beta virt. eigenvalues -- 5.14452 5.14885 5.16400 5.18104 5.19273 Beta virt. eigenvalues -- 5.19462 5.20857 5.21408 5.22449 5.24817 Beta virt. eigenvalues -- 5.27263 5.30364 5.31297 5.34277 5.34367 Beta virt. eigenvalues -- 5.36972 5.38008 5.39696 5.42908 5.45878 Beta virt. eigenvalues -- 5.47104 5.51750 5.53044 5.56106 5.57611 Beta virt. eigenvalues -- 5.58951 5.61982 5.64499 5.65268 5.67735 Beta virt. eigenvalues -- 5.68694 5.77202 5.82974 5.85848 5.86470 Beta virt. eigenvalues -- 5.89552 5.91406 5.94062 5.95510 5.96422 Beta virt. eigenvalues -- 6.00097 6.01811 6.02518 6.04802 6.05704 Beta virt. eigenvalues -- 6.10471 6.20267 6.23555 6.24569 6.26971 Beta virt. eigenvalues -- 6.29667 6.31050 6.32626 6.38057 6.39084 Beta virt. eigenvalues -- 6.40359 6.44387 6.46497 6.51177 6.52784 Beta virt. eigenvalues -- 6.55507 6.58826 6.59335 6.61581 6.63649 Beta virt. eigenvalues -- 6.66248 6.68117 6.70451 6.72551 6.74912 Beta virt. eigenvalues -- 6.80067 6.80677 6.82336 6.85186 6.90552 Beta virt. eigenvalues -- 6.92827 6.93489 6.99359 7.01606 7.02407 Beta virt. eigenvalues -- 7.02933 7.04012 7.10696 7.12499 7.16790 Beta virt. eigenvalues -- 7.18764 7.22404 7.27832 7.28685 7.32130 Beta virt. eigenvalues -- 7.36756 7.40245 7.50104 7.51460 7.59782 Beta virt. eigenvalues -- 7.74812 7.83153 7.85995 7.97586 8.20643 Beta virt. eigenvalues -- 8.33844 8.34982 13.45697 14.94542 15.29142 Beta virt. eigenvalues -- 15.44436 17.37301 17.54452 17.96718 18.46541 Beta virt. eigenvalues -- 19.13110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.386847 0.462115 0.004154 -0.000726 -0.036099 -0.002829 2 C 0.462115 6.366101 0.373974 0.412209 -0.267097 -0.203700 3 H 0.004154 0.373974 0.411013 -0.021104 -0.023404 -0.002868 4 H -0.000726 0.412209 -0.021104 0.371334 -0.020190 -0.014636 5 C -0.036099 -0.267097 -0.023404 -0.020190 5.919544 0.190183 6 H -0.002829 -0.203700 -0.002868 -0.014636 0.190183 0.647542 7 C -0.001708 0.138396 -0.030663 0.011760 -0.091007 -0.071165 8 H -0.003250 -0.080545 -0.035480 -0.000486 -0.006163 0.012925 9 H -0.017156 -0.014310 0.005833 0.004032 -0.057284 0.023826 10 C 0.002276 -0.030965 0.010982 -0.000978 0.024902 0.035574 11 H 0.001432 0.012242 -0.000872 0.000539 0.058552 -0.041427 12 C -0.000639 0.006778 0.001188 0.000027 -0.030438 0.004363 13 H -0.000034 -0.001291 0.000131 -0.000043 -0.016347 0.006858 14 H -0.000374 0.001125 0.000854 0.000047 0.007111 0.000949 15 H -0.000091 -0.000979 -0.000120 -0.000074 -0.011718 0.001295 16 O -0.001938 0.075307 0.008178 -0.014069 -0.225609 0.005177 17 O -0.002684 -0.004060 0.021042 0.005938 -0.141959 0.007838 18 H 0.000785 -0.005517 0.001172 0.000742 0.018794 0.000544 19 O 0.000700 -0.000237 -0.000185 0.000155 -0.001045 -0.003618 20 O 0.000051 0.000830 -0.000009 0.000028 0.005001 -0.000139 7 8 9 10 11 12 1 H -0.001708 -0.003250 -0.017156 0.002276 0.001432 -0.000639 2 C 0.138396 -0.080545 -0.014310 -0.030965 0.012242 0.006778 3 H -0.030663 -0.035480 0.005833 0.010982 -0.000872 0.001188 4 H 0.011760 -0.000486 0.004032 -0.000978 0.000539 0.000027 5 C -0.091007 -0.006163 -0.057284 0.024902 0.058552 -0.030438 6 H -0.071165 0.012925 0.023826 0.035574 -0.041427 0.004363 7 C 5.976300 0.256462 0.344248 -0.221262 -0.042546 0.078080 8 H 0.256462 0.795311 -0.102513 -0.035107 0.045558 -0.081661 9 H 0.344248 -0.102513 0.709868 -0.178100 -0.023197 0.008820 10 C -0.221262 -0.035107 -0.178100 6.216758 0.277807 -0.177433 11 H -0.042546 0.045558 -0.023197 0.277807 0.649399 -0.156674 12 C 0.078080 -0.081661 0.008820 -0.177433 -0.156674 6.067812 13 H 0.001328 0.006589 0.000510 0.065802 0.013832 0.290548 14 H 0.008098 -0.029266 0.001689 -0.061219 -0.019266 0.417474 15 H -0.004380 -0.006814 0.000411 -0.058267 -0.051190 0.493197 16 O 0.012882 0.007991 -0.018964 -0.023269 0.000012 -0.004907 17 O -0.033742 -0.035828 0.029544 0.039195 -0.002793 0.003405 18 H 0.013048 0.004821 -0.001569 -0.006257 -0.000036 0.002121 19 O -0.008195 -0.018787 0.035687 -0.147172 -0.019700 0.085262 20 O -0.042501 0.000722 -0.006123 -0.107980 0.067301 0.023549 13 14 15 16 17 18 1 H -0.000034 -0.000374 -0.000091 -0.001938 -0.002684 0.000785 2 C -0.001291 0.001125 -0.000979 0.075307 -0.004060 -0.005517 3 H 0.000131 0.000854 -0.000120 0.008178 0.021042 0.001172 4 H -0.000043 0.000047 -0.000074 -0.014069 0.005938 0.000742 5 C -0.016347 0.007111 -0.011718 -0.225609 -0.141959 0.018794 6 H 0.006858 0.000949 0.001295 0.005177 0.007838 0.000544 7 C 0.001328 0.008098 -0.004380 0.012882 -0.033742 0.013048 8 H 0.006589 -0.029266 -0.006814 0.007991 -0.035828 0.004821 9 H 0.000510 0.001689 0.000411 -0.018964 0.029544 -0.001569 10 C 0.065802 -0.061219 -0.058267 -0.023269 0.039195 -0.006257 11 H 0.013832 -0.019266 -0.051190 0.000012 -0.002793 -0.000036 12 C 0.290548 0.417474 0.493197 -0.004907 0.003405 0.002121 13 H 0.361600 -0.000244 -0.041869 0.002805 -0.014991 -0.000396 14 H -0.000244 0.378267 0.007240 -0.001025 -0.002531 0.000034 15 H -0.041869 0.007240 0.418583 -0.000442 0.006439 -0.000343 16 O 0.002805 -0.001025 -0.000442 8.865937 -0.192168 0.015480 17 O -0.014991 -0.002531 0.006439 -0.192168 8.492635 0.102726 18 H -0.000396 0.000034 -0.000343 0.015480 0.102726 0.732740 19 O -0.006089 0.025418 0.009123 0.001567 -0.002213 0.000217 20 O -0.000667 0.005698 -0.007015 0.000656 -0.000582 0.000023 19 20 1 H 0.000700 0.000051 2 C -0.000237 0.000830 3 H -0.000185 -0.000009 4 H 0.000155 0.000028 5 C -0.001045 0.005001 6 H -0.003618 -0.000139 7 C -0.008195 -0.042501 8 H -0.018787 0.000722 9 H 0.035687 -0.006123 10 C -0.147172 -0.107980 11 H -0.019700 0.067301 12 C 0.085262 0.023549 13 H -0.006089 -0.000667 14 H 0.025418 0.005698 15 H 0.009123 -0.007015 16 O 0.001567 0.000656 17 O -0.002213 -0.000582 18 H 0.000217 0.000023 19 O 8.570035 -0.291307 20 O -0.291307 8.753573 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008965 0.003810 0.001205 -0.002657 -0.001406 0.000561 2 C 0.003810 0.003639 0.001575 -0.000739 -0.001189 0.000547 3 H 0.001205 0.001575 0.000263 -0.000565 -0.001856 0.000288 4 H -0.002657 -0.000739 -0.000565 0.001675 0.001074 -0.000916 5 C -0.001406 -0.001189 -0.001856 0.001074 0.002552 -0.003648 6 H 0.000561 0.000547 0.000288 -0.000916 -0.003648 0.002700 7 C -0.003394 0.008820 0.000070 0.001173 -0.000390 0.000986 8 H -0.005916 -0.013859 -0.000465 0.000419 0.008114 0.001431 9 H 0.002482 0.001475 0.000046 -0.000140 0.002870 0.000301 10 C -0.003337 -0.004382 0.000094 0.000203 -0.008074 -0.000562 11 H -0.000222 -0.001711 0.000154 -0.000089 -0.000993 -0.000514 12 C 0.000176 0.001561 -0.000414 0.000112 -0.000116 -0.001129 13 H 0.000109 0.000193 0.000051 -0.000026 -0.000802 0.000358 14 H -0.000018 -0.000019 -0.000065 0.000002 0.000206 -0.000065 15 H -0.000019 0.000197 -0.000042 0.000024 0.000915 -0.000182 16 O -0.001292 -0.001890 -0.000386 0.000564 0.001721 -0.000225 17 O 0.000337 0.001383 0.000097 -0.000137 -0.001066 -0.000193 18 H 0.000074 0.000083 0.000047 -0.000067 -0.000109 0.000062 19 O 0.000697 0.000903 0.000004 0.000022 0.002363 0.000138 20 O -0.000126 -0.000293 0.000001 -0.000028 -0.000681 0.000343 7 8 9 10 11 12 1 H -0.003394 -0.005916 0.002482 -0.003337 -0.000222 0.000176 2 C 0.008820 -0.013859 0.001475 -0.004382 -0.001711 0.001561 3 H 0.000070 -0.000465 0.000046 0.000094 0.000154 -0.000414 4 H 0.001173 0.000419 -0.000140 0.000203 -0.000089 0.000112 5 C -0.000390 0.008114 0.002870 -0.008074 -0.000993 -0.000116 6 H 0.000986 0.001431 0.000301 -0.000562 -0.000514 -0.001129 7 C 0.043727 -0.011323 -0.001295 -0.028142 -0.005851 -0.013458 8 H -0.011323 0.028414 -0.008489 -0.007973 -0.001588 0.007143 9 H -0.001295 -0.008489 0.002223 -0.000993 0.000063 0.001394 10 C -0.028142 -0.007973 -0.000993 0.000972 -0.001276 0.031492 11 H -0.005851 -0.001588 0.000063 -0.001276 0.016168 0.007013 12 C -0.013458 0.007143 0.001394 0.031492 0.007013 -0.004699 13 H 0.002571 -0.002758 -0.000062 -0.007030 -0.005208 0.010314 14 H 0.000233 0.003540 0.000091 0.002278 0.002861 -0.007188 15 H -0.004382 0.001101 0.000019 0.013008 0.004100 -0.008636 16 O -0.002374 0.004051 -0.000627 -0.000184 0.001038 -0.000697 17 O 0.000363 -0.001183 0.000181 0.000174 0.000132 0.000084 18 H 0.000083 -0.000084 0.000007 -0.000027 -0.000027 0.000000 19 O 0.036721 -0.000245 -0.002571 -0.011232 -0.013662 -0.020300 20 O -0.012225 0.000162 0.000856 0.005484 0.005363 0.005170 13 14 15 16 17 18 1 H 0.000109 -0.000018 -0.000019 -0.001292 0.000337 0.000074 2 C 0.000193 -0.000019 0.000197 -0.001890 0.001383 0.000083 3 H 0.000051 -0.000065 -0.000042 -0.000386 0.000097 0.000047 4 H -0.000026 0.000002 0.000024 0.000564 -0.000137 -0.000067 5 C -0.000802 0.000206 0.000915 0.001721 -0.001066 -0.000109 6 H 0.000358 -0.000065 -0.000182 -0.000225 -0.000193 0.000062 7 C 0.002571 0.000233 -0.004382 -0.002374 0.000363 0.000083 8 H -0.002758 0.003540 0.001101 0.004051 -0.001183 -0.000084 9 H -0.000062 0.000091 0.000019 -0.000627 0.000181 0.000007 10 C -0.007030 0.002278 0.013008 -0.000184 0.000174 -0.000027 11 H -0.005208 0.002861 0.004100 0.001038 0.000132 -0.000027 12 C 0.010314 -0.007188 -0.008636 -0.000697 0.000084 0.000000 13 H -0.005464 0.001429 0.005347 -0.000253 0.000151 -0.000015 14 H 0.001429 -0.000084 -0.002340 0.000064 0.000017 0.000005 15 H 0.005347 -0.002340 -0.009339 -0.000145 -0.000035 0.000009 16 O -0.000253 0.000064 -0.000145 0.001018 -0.000497 -0.000080 17 O 0.000151 0.000017 -0.000035 -0.000497 0.000225 -0.000005 18 H -0.000015 0.000005 0.000009 -0.000080 -0.000005 0.000052 19 O 0.000387 0.002984 -0.006989 -0.000253 0.000077 0.000008 20 O 0.001279 -0.003776 0.004129 0.000079 0.000017 -0.000001 19 20 1 H 0.000697 -0.000126 2 C 0.000903 -0.000293 3 H 0.000004 0.000001 4 H 0.000022 -0.000028 5 C 0.002363 -0.000681 6 H 0.000138 0.000343 7 C 0.036721 -0.012225 8 H -0.000245 0.000162 9 H -0.002571 0.000856 10 C -0.011232 0.005484 11 H -0.013662 0.005363 12 C -0.020300 0.005170 13 H 0.000387 0.001279 14 H 0.002984 -0.003776 15 H -0.006989 0.004129 16 O -0.000253 0.000079 17 O 0.000077 0.000017 18 H 0.000008 -0.000001 19 O 0.471905 -0.168359 20 O -0.168359 0.868579 Mulliken charges and spin densities: 1 2 1 H 0.209168 0.000029 2 C -1.240376 0.000103 3 H 0.276183 0.000102 4 H 0.265495 -0.000097 5 C 0.704273 -0.000515 6 H 0.403307 0.000279 7 C -0.293435 0.011912 8 H 0.305522 0.000493 9 H 0.254748 -0.002169 10 C 0.374715 -0.019506 11 H 0.231027 0.005751 12 C -1.030871 0.007824 13 H 0.331967 0.000570 14 H 0.259922 0.000155 15 H 0.247016 -0.003261 16 O -0.513601 -0.000367 17 O -0.275208 0.000118 18 H 0.120871 0.000013 19 O -0.229614 0.292596 20 O -0.401108 0.705972 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.489531 0.000137 5 C 1.107580 -0.000236 7 C 0.266836 0.010236 10 C 0.605742 -0.013756 12 C -0.191966 0.005288 16 O -0.513601 -0.000367 17 O -0.154337 0.000131 19 O -0.229614 0.292596 20 O -0.401108 0.705972 APT charges: 1 1 H 0.009771 2 C -0.023279 3 H 0.008126 4 H -0.014376 5 C 0.487740 6 H -0.034819 7 C -0.039436 8 H 0.004596 9 H 0.006497 10 C 0.452886 11 H -0.042401 12 C -0.038110 13 H 0.048714 14 H 0.004250 15 H 0.013303 16 O -0.347625 17 O -0.296891 18 H 0.251316 19 O -0.324199 20 O -0.126063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.019757 5 C 0.452920 7 C -0.028343 10 C 0.410484 12 C 0.028157 16 O -0.347625 17 O -0.045575 19 O -0.324199 20 O -0.126063 Electronic spatial extent (au): = 1547.1353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2042 Y= -0.6244 Z= -0.0333 Tot= 4.2504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3006 YY= -53.6733 ZZ= -54.6354 XY= 2.7508 XZ= 1.5874 YZ= -1.6868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4308 YY= 2.1965 ZZ= 1.2343 XY= 2.7508 XZ= 1.5874 YZ= -1.6868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -70.6826 YYY= 1.0657 ZZZ= 0.2441 XYY= -2.1301 XXY= 18.8935 XXZ= -4.8802 XZZ= 2.1040 YZZ= 0.0682 YYZ= 0.6478 XYZ= 1.6725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.9485 YYYY= -418.6342 ZZZZ= -134.8874 XXXY= -42.6009 XXXZ= 11.2850 YYYX= -27.6153 YYYZ= 0.2272 ZZZX= 1.3404 ZZZY= -5.7876 XXYY= -275.9915 XXZZ= -248.1157 YYZZ= -95.0332 XXYZ= -12.6718 YYXZ= 2.6869 ZZXY= -6.2144 N-N= 4.964662247929D+02 E-N=-2.159930158265D+03 KE= 4.950173434280D+02 Exact polarizability: 98.197 0.568 80.114 3.952 -1.260 70.800 Approx polarizability: 92.214 -1.684 83.938 4.963 -1.887 85.583 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00108 -0.00039 -0.00036 2 C(13) 0.00001 0.00908 0.00324 0.00303 3 H(1) 0.00000 -0.00541 -0.00193 -0.00180 4 H(1) -0.00002 -0.08020 -0.02862 -0.02675 5 C(13) -0.00050 -0.56203 -0.20055 -0.18747 6 H(1) 0.00009 0.38007 0.13562 0.12678 7 C(13) 0.00034 0.38540 0.13752 0.12856 8 H(1) -0.00002 -0.08299 -0.02961 -0.02768 9 H(1) -0.00017 -0.73827 -0.26343 -0.24626 10 C(13) -0.01020 -11.46708 -4.09174 -3.82501 11 H(1) 0.00332 14.85077 5.29912 4.95368 12 C(13) 0.00457 5.13988 1.83404 1.71448 13 H(1) -0.00023 -1.01859 -0.36346 -0.33976 14 H(1) -0.00021 -0.95546 -0.34093 -0.31871 15 H(1) -0.00025 -1.13298 -0.40428 -0.37792 16 O(17) -0.00001 0.00722 0.00257 0.00241 17 O(17) -0.00002 0.01077 0.00384 0.00359 18 H(1) 0.00000 -0.00426 -0.00152 -0.00142 19 O(17) 0.04023 -24.38762 -8.70211 -8.13483 20 O(17) 0.03952 -23.95794 -8.54879 -7.99151 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001404 -0.000534 -0.000870 2 Atom 0.001657 -0.000806 -0.000851 3 Atom 0.001412 -0.000721 -0.000691 4 Atom 0.001078 -0.000528 -0.000550 5 Atom 0.002881 -0.001316 -0.001565 6 Atom 0.002822 -0.001698 -0.001124 7 Atom 0.011077 -0.005684 -0.005393 8 Atom 0.005569 -0.003492 -0.002077 9 Atom 0.008170 -0.002713 -0.005457 10 Atom 0.013198 -0.003124 -0.010075 11 Atom 0.009213 -0.008933 -0.000280 12 Atom -0.007256 0.023236 -0.015980 13 Atom 0.002184 0.001194 -0.003378 14 Atom -0.001087 0.003237 -0.002150 15 Atom -0.002281 0.010314 -0.008033 16 Atom 0.001923 -0.000886 -0.001037 17 Atom 0.001562 -0.000620 -0.000942 18 Atom 0.001012 -0.000427 -0.000585 19 Atom -0.757357 0.649641 0.107715 20 Atom -1.417891 1.240218 0.177672 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000908 0.000063 0.000011 2 Atom 0.000409 0.000013 -0.000002 3 Atom 0.000251 0.000418 0.000042 4 Atom 0.000230 -0.000130 -0.000028 5 Atom 0.000081 0.000194 -0.000038 6 Atom 0.000520 -0.001669 -0.000174 7 Atom -0.000912 0.001964 -0.000774 8 Atom -0.000656 0.003701 -0.000333 9 Atom 0.006255 0.002305 0.000842 10 Atom -0.008222 -0.004396 0.003874 11 Atom -0.003846 -0.012572 0.004223 12 Atom -0.002483 0.000468 0.002504 13 Atom -0.004381 -0.001411 0.001151 14 Atom -0.005822 0.002850 -0.004470 15 Atom -0.007990 0.000042 0.002895 16 Atom -0.001036 -0.000755 0.000267 17 Atom -0.000930 0.000206 -0.000034 18 Atom -0.000510 0.000100 -0.000029 19 Atom 0.260509 -0.262987 -1.179522 20 Atom 0.508026 -0.420291 -2.132676 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.479 -0.171 -0.160 -0.3413 0.8354 0.4308 1 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 0.1384 -0.4087 0.9021 Bcc 0.0018 0.941 0.336 0.314 0.9297 0.3675 0.0238 Baa -0.0009 -0.117 -0.042 -0.039 -0.1573 0.9675 0.1977 2 C(13) Bbb -0.0009 -0.114 -0.041 -0.038 0.0268 -0.1960 0.9802 Bcc 0.0017 0.231 0.083 0.077 0.9872 0.1595 0.0049 Baa -0.0008 -0.412 -0.147 -0.137 -0.2093 0.2443 0.9468 3 H(1) Bbb -0.0007 -0.399 -0.143 -0.133 -0.0613 0.9631 -0.2620 Bcc 0.0015 0.811 0.289 0.271 0.9759 0.1129 0.1866 Baa -0.0006 -0.304 -0.108 -0.101 -0.0426 0.7070 0.7059 4 H(1) Bbb -0.0006 -0.294 -0.105 -0.098 0.1540 -0.6935 0.7038 Bcc 0.0011 0.598 0.213 0.200 0.9872 0.1387 -0.0793 Baa -0.0016 -0.212 -0.076 -0.071 -0.0459 0.1578 0.9864 5 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.0116 0.9873 -0.1585 Bcc 0.0029 0.388 0.138 0.129 0.9989 0.0187 0.0434 Baa -0.0018 -0.941 -0.336 -0.314 -0.2490 0.8768 -0.4113 6 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 0.2565 0.4692 0.8450 Bcc 0.0035 1.862 0.665 0.621 0.9339 0.1050 -0.3417 Baa -0.0063 -0.852 -0.304 -0.284 -0.0376 0.7366 0.6753 7 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 -0.1270 -0.6738 0.7279 Bcc 0.0114 1.525 0.544 0.509 0.9912 -0.0584 0.1188 Baa -0.0036 -1.933 -0.690 -0.645 -0.2577 0.6112 0.7484 8 H(1) Bbb -0.0035 -1.865 -0.665 -0.622 0.2806 0.7885 -0.5473 Bcc 0.0071 3.798 1.355 1.267 0.9246 -0.0690 0.3747 Baa -0.0059 -3.155 -1.126 -1.052 -0.3102 0.3767 0.8729 9 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 -0.3026 0.8313 -0.4662 Bcc 0.0114 6.069 2.165 2.024 0.9012 0.4087 0.1439 Baa -0.0118 -1.587 -0.566 -0.530 0.0396 -0.3748 0.9263 10 C(13) Bbb -0.0059 -0.792 -0.283 -0.264 0.4358 0.8407 0.3215 Bcc 0.0177 2.380 0.849 0.794 0.8992 -0.3910 -0.1966 Baa -0.0109 -5.804 -2.071 -1.936 -0.1841 0.8183 -0.5445 11 H(1) Bbb -0.0081 -4.342 -1.549 -1.448 0.5690 0.5404 0.6199 Bcc 0.0190 10.145 3.620 3.384 0.8015 -0.1957 -0.5651 Baa -0.0162 -2.172 -0.775 -0.724 -0.0710 -0.0677 0.9952 12 C(13) Bbb -0.0074 -0.994 -0.355 -0.331 0.9943 0.0744 0.0760 Bcc 0.0236 3.165 1.130 1.056 -0.0792 0.9949 0.0620 Baa -0.0037 -1.985 -0.708 -0.662 0.1886 -0.0614 0.9801 13 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.6521 0.7541 -0.0782 Bcc 0.0064 3.433 1.225 1.145 0.7343 -0.6539 -0.1823 Baa -0.0052 -2.770 -0.989 -0.924 0.7261 0.6378 0.2568 14 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 -0.4543 0.1646 0.8755 Bcc 0.0097 5.155 1.839 1.720 -0.5161 0.7524 -0.4092 Baa -0.0089 -4.766 -1.701 -1.590 -0.3361 -0.2750 0.9008 15 H(1) Bbb -0.0056 -2.964 -1.058 -0.989 0.8394 0.3462 0.4189 Bcc 0.0145 7.730 2.758 2.579 -0.4271 0.8969 0.1145 Baa -0.0012 0.090 0.032 0.030 0.1027 0.7713 -0.6282 16 O(17) Bbb -0.0012 0.087 0.031 0.029 0.3647 0.5583 0.7452 Bcc 0.0024 -0.177 -0.063 -0.059 0.9255 -0.3056 -0.2240 Baa -0.0010 0.072 0.026 0.024 -0.2984 -0.6718 0.6779 17 O(17) Bbb -0.0009 0.067 0.024 0.022 0.1851 0.6561 0.7316 Bcc 0.0019 -0.139 -0.050 -0.046 0.9363 -0.3438 0.0714 Baa -0.0006 -0.316 -0.113 -0.105 -0.2354 -0.5892 0.7729 18 H(1) Bbb -0.0006 -0.314 -0.112 -0.105 0.1992 0.7491 0.6318 Bcc 0.0012 0.630 0.225 0.210 0.9513 -0.3027 0.0590 Baa -0.8665 62.697 22.372 20.914 0.6236 0.4105 0.6653 19 O(17) Bbb -0.7787 56.348 20.106 18.796 0.7670 -0.4859 -0.4191 Bcc 1.6452 -119.045 -42.478 -39.709 0.1513 0.7716 -0.6178 Baa -1.5252 110.362 39.380 36.813 0.8846 0.1719 0.4336 20 O(17) Bbb -1.4798 107.079 38.208 35.718 -0.4425 0.6030 0.6637 Bcc 3.0050 -217.441 -77.588 -72.530 0.1474 0.7790 -0.6095 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7223 -3.7544 -2.1497 -0.0008 0.0007 0.0010 Low frequencies --- 32.0152 74.7517 107.3465 Diagonal vibrational polarizability: 9.3866597 51.6465609 66.0819178 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 -- 31.9755 74.7460 107.3442 Red. masses -- 3.9812 5.9574 6.0371 Frc consts -- 0.0024 0.0196 0.0410 IR Inten -- 2.1080 0.4282 1.2509 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 0.22 0.20 -0.05 0.19 -0.06 -0.02 0.00 2 6 0.01 -0.02 0.08 0.11 -0.08 0.12 -0.04 -0.02 0.06 3 1 0.06 -0.14 0.04 0.01 -0.18 0.11 -0.09 0.03 0.09 4 1 -0.01 0.04 0.03 0.14 -0.11 0.17 0.00 -0.03 0.12 5 6 -0.02 0.06 0.04 0.07 0.06 -0.01 0.01 -0.06 0.03 6 1 -0.05 0.16 0.09 0.19 0.12 -0.02 0.01 -0.05 0.04 7 6 0.01 -0.01 0.09 0.01 0.16 -0.11 -0.01 -0.11 0.02 8 1 0.05 -0.01 0.07 -0.06 0.28 -0.05 -0.04 -0.24 -0.03 9 1 -0.04 -0.02 0.10 0.00 0.18 -0.26 0.05 -0.11 0.15 10 6 0.03 -0.06 0.10 0.05 0.08 -0.08 -0.05 0.04 -0.07 11 1 0.13 -0.23 0.06 0.05 0.00 -0.10 0.08 0.00 -0.09 12 6 -0.02 -0.02 0.32 0.10 0.09 0.02 -0.23 0.06 -0.03 13 1 0.02 -0.10 0.49 0.07 0.08 -0.01 -0.18 -0.01 0.15 14 1 -0.15 0.15 0.35 0.18 0.16 0.03 -0.45 0.11 -0.02 15 1 0.02 -0.07 0.27 0.08 0.06 0.11 -0.18 0.10 -0.18 16 8 -0.06 0.07 -0.10 -0.03 0.04 -0.03 0.06 -0.04 0.01 17 8 0.01 -0.04 -0.18 -0.27 -0.06 -0.02 0.31 0.02 -0.02 18 1 0.00 -0.06 -0.25 -0.27 -0.18 0.10 0.31 0.14 -0.16 19 8 0.00 0.05 -0.11 0.04 0.09 -0.12 0.00 0.24 -0.20 20 8 0.05 -0.02 -0.17 -0.03 -0.32 0.20 -0.10 -0.16 0.18 4 5 6 A A A Frequencies -- 163.3082 170.1832 223.4648 Red. masses -- 3.8328 2.8934 1.0838 Frc consts -- 0.0602 0.0494 0.0319 IR Inten -- 4.8960 0.3408 8.3890 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.12 -0.07 -0.06 -0.01 0.07 -0.19 -0.09 0.54 2 6 0.08 -0.18 0.05 -0.08 -0.02 0.17 0.01 -0.02 0.00 3 1 -0.06 -0.14 0.09 -0.34 0.01 0.24 0.34 -0.41 -0.20 4 1 0.11 -0.40 0.12 0.08 -0.05 0.40 -0.15 0.41 -0.28 5 6 -0.03 -0.02 0.02 0.04 -0.02 -0.07 0.01 0.00 -0.01 6 1 0.04 0.01 0.02 0.19 0.01 -0.09 0.02 -0.01 -0.01 7 6 -0.06 0.16 -0.02 -0.05 0.02 -0.20 -0.01 0.02 -0.03 8 1 -0.11 0.27 0.04 -0.09 0.17 -0.13 -0.04 0.06 -0.01 9 1 -0.02 0.19 -0.17 -0.07 0.03 -0.36 -0.02 0.02 -0.09 10 6 -0.03 0.09 0.01 -0.05 -0.07 -0.07 -0.01 0.00 -0.02 11 1 -0.08 0.11 0.02 -0.18 -0.16 -0.08 -0.03 -0.02 -0.02 12 6 0.12 0.08 -0.01 0.01 -0.04 0.10 0.00 0.00 0.00 13 1 0.10 0.15 -0.12 -0.05 -0.08 0.03 -0.01 0.00 -0.03 14 1 0.24 0.06 -0.02 0.18 0.07 0.11 0.05 0.01 0.00 15 1 0.10 0.02 0.08 -0.04 -0.11 0.28 -0.01 -0.01 0.05 16 8 -0.18 -0.06 0.03 0.11 0.00 -0.04 0.01 -0.01 0.01 17 8 0.22 0.05 -0.02 0.04 0.00 -0.03 0.03 0.02 0.03 18 1 0.19 -0.01 -0.36 0.07 0.15 0.10 0.00 -0.20 -0.11 19 8 -0.10 -0.06 0.05 0.01 -0.04 0.03 -0.01 0.00 0.00 20 8 -0.04 -0.04 -0.08 -0.05 0.14 0.06 -0.02 0.01 0.01 7 8 9 A A A Frequencies -- 242.1356 251.3752 268.7298 Red. masses -- 1.0864 1.6051 1.9746 Frc consts -- 0.0375 0.0598 0.0840 IR Inten -- 9.1164 81.1375 18.8961 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 0.01 0.06 0.02 -0.10 0.19 -0.09 0.17 2 6 -0.01 0.01 -0.01 0.00 -0.01 0.03 0.07 -0.12 0.02 3 1 0.02 0.02 -0.01 -0.11 0.05 0.07 0.09 -0.26 -0.04 4 1 -0.02 0.04 -0.03 0.05 -0.12 0.12 0.03 -0.13 -0.05 5 6 -0.01 0.00 0.02 0.00 0.03 -0.01 -0.02 0.04 -0.02 6 1 -0.02 -0.01 0.02 0.00 0.05 0.00 -0.01 0.11 0.00 7 6 0.00 -0.01 0.03 0.01 -0.04 -0.01 0.00 -0.03 -0.01 8 1 0.01 -0.02 0.02 0.03 -0.06 -0.02 0.03 -0.05 -0.02 9 1 0.00 -0.01 0.04 -0.04 -0.06 0.04 -0.07 -0.05 0.04 10 6 0.00 0.00 0.02 0.03 -0.06 -0.02 0.02 -0.07 -0.02 11 1 0.02 -0.01 0.01 0.04 -0.08 -0.02 0.04 -0.08 -0.02 12 6 -0.01 0.00 0.00 -0.03 -0.06 -0.01 -0.05 -0.07 -0.02 13 1 -0.31 -0.07 -0.48 -0.14 -0.11 -0.15 -0.06 -0.12 0.03 14 1 0.54 -0.08 -0.02 0.12 -0.08 -0.02 -0.14 -0.07 -0.02 15 1 -0.27 0.14 0.45 -0.13 0.02 0.13 -0.05 -0.01 -0.08 16 8 0.00 0.00 0.01 -0.07 0.02 -0.01 -0.09 0.02 -0.02 17 8 0.01 -0.03 -0.01 -0.01 0.13 0.05 -0.03 0.15 0.02 18 1 0.04 0.22 0.11 -0.13 -0.73 -0.46 0.05 0.75 0.33 19 8 0.00 0.03 -0.03 0.06 0.01 -0.03 0.06 -0.02 -0.02 20 8 0.01 -0.02 -0.02 0.03 0.02 0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 298.9079 347.3390 352.7539 Red. masses -- 4.3573 3.2055 3.3317 Frc consts -- 0.2294 0.2279 0.2443 IR Inten -- 2.3078 6.1968 1.3362 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 -0.01 -0.06 0.26 -0.02 -0.10 0.26 0.13 -0.18 2 6 0.20 -0.06 -0.02 0.09 -0.06 -0.05 0.17 0.10 -0.06 3 1 0.15 -0.07 -0.02 0.14 -0.04 -0.05 0.32 0.24 -0.05 4 1 0.18 -0.24 -0.02 0.02 -0.25 -0.13 0.05 -0.06 -0.21 5 6 0.11 0.03 -0.04 -0.01 0.01 0.04 0.04 0.09 0.14 6 1 0.13 0.07 -0.03 -0.07 0.04 0.07 0.07 0.05 0.12 7 6 0.05 -0.01 -0.02 -0.02 -0.11 0.08 -0.07 0.11 -0.02 8 1 0.09 -0.03 -0.04 -0.02 -0.32 -0.01 -0.21 0.33 0.10 9 1 0.10 0.00 0.02 0.01 -0.13 0.30 -0.23 0.10 -0.28 10 6 -0.08 0.04 0.06 -0.06 -0.03 -0.03 0.01 -0.11 -0.06 11 1 -0.15 0.08 0.07 0.00 -0.07 -0.04 0.04 -0.16 -0.07 12 6 -0.23 0.04 0.03 0.20 -0.04 0.02 -0.09 -0.12 -0.02 13 1 -0.35 -0.09 -0.05 0.30 0.17 -0.03 -0.13 -0.22 0.01 14 1 -0.17 0.02 0.03 0.35 -0.02 0.02 -0.15 -0.10 -0.02 15 1 -0.34 0.21 0.11 0.27 -0.30 0.10 -0.12 -0.02 -0.04 16 8 0.21 0.07 -0.05 0.09 0.05 -0.01 -0.05 0.07 0.10 17 8 -0.03 0.09 0.02 -0.03 0.04 0.01 0.05 -0.14 -0.04 18 1 -0.06 -0.25 0.03 -0.04 -0.08 0.05 0.06 -0.02 -0.08 19 8 -0.16 -0.09 0.11 -0.09 0.06 -0.11 0.03 -0.07 -0.05 20 8 -0.06 -0.09 -0.09 -0.20 0.09 0.05 -0.07 0.07 0.06 13 14 15 A A A Frequencies -- 454.3800 503.0909 574.1922 Red. masses -- 2.3649 3.4764 3.3364 Frc consts -- 0.2877 0.5184 0.6481 IR Inten -- 7.3095 15.6460 2.3070 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.05 -0.02 -0.21 0.06 0.07 -0.24 -0.08 -0.09 2 6 -0.05 -0.07 -0.02 0.08 0.14 0.07 -0.06 -0.04 0.00 3 1 -0.08 -0.10 -0.02 0.00 0.19 0.11 -0.03 0.09 0.03 4 1 -0.05 -0.15 -0.01 0.21 0.43 0.21 -0.04 0.08 0.02 5 6 -0.05 -0.04 0.00 0.17 0.00 -0.09 0.01 -0.12 0.06 6 1 -0.10 -0.04 0.01 0.25 0.03 -0.10 -0.13 -0.04 0.12 7 6 -0.04 0.09 0.03 0.16 0.01 -0.02 0.06 0.08 0.16 8 1 -0.05 0.49 0.19 0.33 0.02 -0.06 -0.08 0.35 0.29 9 1 -0.08 0.13 -0.39 0.15 0.00 0.03 0.12 0.14 -0.22 10 6 -0.01 -0.05 0.18 0.03 -0.04 0.13 0.18 0.02 -0.02 11 1 0.06 -0.09 0.17 0.04 -0.08 0.13 0.40 0.07 -0.02 12 6 0.00 -0.13 -0.05 0.01 -0.11 -0.02 0.00 0.07 0.00 13 1 0.06 0.06 -0.17 0.04 0.01 -0.10 -0.16 -0.22 0.05 14 1 -0.04 -0.46 -0.11 -0.04 -0.35 -0.06 -0.10 0.15 0.02 15 1 0.06 -0.06 -0.25 0.05 -0.05 -0.17 -0.13 0.33 0.03 16 8 0.11 0.03 -0.03 -0.14 -0.12 -0.03 0.05 -0.06 -0.09 17 8 0.00 0.02 -0.01 -0.01 0.02 0.00 -0.03 0.09 -0.02 18 1 -0.01 -0.08 0.03 0.00 0.14 -0.02 -0.03 0.01 0.05 19 8 -0.01 0.13 -0.01 -0.12 0.06 -0.02 0.01 -0.16 -0.10 20 8 0.03 -0.01 -0.01 -0.13 0.01 -0.01 -0.14 0.06 0.05 16 17 18 A A A Frequencies -- 608.7880 827.4678 874.7927 Red. masses -- 2.6369 4.5553 2.5669 Frc consts -- 0.5758 1.8377 1.1573 IR Inten -- 0.4185 15.4744 0.4015 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.00 -0.19 -0.21 -0.14 -0.20 -0.08 -0.05 -0.10 2 6 0.09 0.05 0.04 -0.13 -0.12 -0.03 -0.01 -0.03 0.01 3 1 0.37 0.39 0.08 0.10 0.07 -0.02 0.12 0.09 0.02 4 1 -0.01 0.18 -0.13 -0.27 -0.15 -0.23 -0.09 -0.02 -0.10 5 6 0.07 -0.15 0.16 0.05 -0.09 0.11 0.03 -0.05 0.02 6 1 0.06 0.05 0.23 0.13 -0.03 0.10 0.16 -0.03 -0.01 7 6 -0.08 -0.09 -0.01 0.19 -0.14 -0.15 0.02 -0.05 -0.08 8 1 -0.39 0.12 0.14 0.12 0.12 -0.04 0.12 -0.02 -0.09 9 1 0.00 -0.04 -0.31 0.22 -0.11 -0.44 0.10 -0.04 -0.06 10 6 -0.10 0.00 -0.04 0.17 -0.04 -0.05 -0.11 0.00 0.15 11 1 -0.17 0.03 -0.03 0.00 0.07 -0.01 0.01 -0.31 0.08 12 6 0.00 0.01 0.00 0.04 -0.01 -0.02 -0.04 0.16 0.05 13 1 0.08 0.13 0.02 -0.04 -0.26 0.09 0.05 0.59 -0.27 14 1 0.08 0.08 0.01 -0.05 0.12 0.01 0.03 -0.36 -0.04 15 1 0.06 -0.17 0.05 -0.03 0.12 0.01 0.09 0.16 -0.24 16 8 -0.02 -0.07 -0.10 -0.06 0.21 0.16 -0.02 0.07 0.07 17 8 -0.04 0.11 -0.04 -0.02 0.02 -0.07 -0.01 0.01 -0.04 18 1 -0.04 0.08 0.01 -0.02 0.07 -0.12 -0.01 0.03 -0.05 19 8 0.01 0.05 0.05 -0.12 0.10 0.10 0.10 -0.12 -0.10 20 8 0.07 -0.03 -0.02 -0.04 -0.02 -0.03 -0.02 0.02 0.02 19 20 21 A A A Frequencies -- 884.5087 916.9061 958.5147 Red. masses -- 2.0423 1.7551 2.3222 Frc consts -- 0.9414 0.8693 1.2570 IR Inten -- 2.2085 1.1978 13.2287 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 -0.18 -0.22 0.05 0.03 -0.14 -0.09 -0.04 0.10 2 6 -0.04 -0.10 -0.01 -0.03 0.00 0.06 0.08 0.01 -0.05 3 1 0.09 0.18 0.04 0.32 0.18 0.03 -0.22 -0.08 0.00 4 1 -0.08 0.11 -0.09 -0.26 -0.14 -0.26 0.31 0.21 0.25 5 6 0.06 -0.05 0.04 -0.05 0.05 0.04 0.03 -0.07 -0.04 6 1 0.26 0.00 0.01 0.18 0.21 0.05 -0.01 -0.32 -0.12 7 6 0.00 0.19 0.01 -0.07 0.02 -0.09 -0.15 0.00 0.01 8 1 0.07 -0.29 -0.19 0.01 -0.23 -0.21 -0.26 -0.19 -0.04 9 1 0.18 0.17 0.52 -0.12 -0.03 0.21 -0.28 -0.06 0.18 10 6 -0.07 0.07 -0.03 0.10 -0.03 0.03 0.08 -0.05 0.01 11 1 -0.14 -0.01 -0.05 0.00 -0.20 0.01 0.00 -0.16 -0.01 12 6 -0.01 -0.13 0.02 0.07 0.04 0.03 0.07 0.05 0.02 13 1 -0.03 -0.16 0.03 -0.10 -0.13 -0.08 -0.09 -0.13 -0.06 14 1 -0.03 -0.13 0.02 -0.15 -0.21 -0.01 -0.13 -0.12 -0.01 15 1 -0.02 -0.14 0.03 -0.03 0.46 -0.18 -0.03 0.41 -0.14 16 8 0.02 0.03 0.03 0.02 -0.06 -0.09 0.03 -0.02 0.14 17 8 -0.01 0.03 -0.04 0.01 -0.02 0.05 -0.03 0.07 -0.13 18 1 -0.01 -0.01 0.00 0.01 -0.02 0.05 -0.03 -0.03 -0.02 19 8 0.03 -0.01 -0.02 -0.03 0.03 0.02 -0.03 0.03 0.03 20 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 985.6907 1027.4287 1068.1319 Red. masses -- 2.2772 1.7262 2.0596 Frc consts -- 1.3036 1.0736 1.3845 IR Inten -- 2.2693 6.7525 7.1610 Atom AN X Y Z X Y Z X Y Z 1 1 -0.55 -0.27 -0.18 0.11 0.06 0.17 0.01 0.00 0.08 2 6 0.04 -0.12 -0.07 0.04 0.05 -0.03 -0.06 -0.01 -0.06 3 1 -0.20 0.12 0.06 -0.16 -0.14 -0.03 -0.24 -0.18 -0.07 4 1 0.24 0.35 0.16 0.17 0.04 0.17 0.00 -0.07 0.04 5 6 0.09 0.03 -0.03 -0.03 -0.10 0.03 0.05 0.09 0.09 6 1 0.07 0.20 0.02 -0.34 -0.12 0.09 -0.17 0.08 0.15 7 6 -0.07 -0.02 0.05 0.03 0.00 -0.03 0.09 0.05 0.03 8 1 -0.11 0.02 0.07 -0.28 -0.13 -0.02 -0.19 -0.03 0.06 9 1 -0.35 -0.08 0.01 0.44 0.10 -0.03 0.03 0.04 0.06 10 6 0.03 -0.07 0.00 -0.03 0.08 -0.03 0.06 -0.07 -0.14 11 1 0.04 -0.06 0.00 -0.20 -0.16 -0.06 -0.13 -0.41 -0.19 12 6 -0.01 0.06 -0.01 0.05 -0.05 0.06 -0.08 0.04 0.07 13 1 0.02 0.12 -0.03 -0.10 -0.18 -0.08 0.06 0.47 -0.20 14 1 0.04 0.06 -0.01 -0.15 -0.33 0.01 0.12 -0.34 -0.01 15 1 0.02 0.02 -0.02 -0.02 0.28 -0.13 0.12 -0.15 -0.18 16 8 -0.04 0.12 -0.09 -0.04 0.09 -0.07 0.01 -0.08 0.00 17 8 0.03 -0.08 0.13 0.01 -0.04 0.07 0.00 0.02 -0.02 18 1 0.03 0.05 -0.02 0.01 0.06 -0.05 0.00 -0.04 0.07 19 8 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.04 0.02 0.05 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1129.9698 1156.3802 1160.0976 Red. masses -- 2.4479 1.8483 2.2331 Frc consts -- 1.8415 1.4562 1.7707 IR Inten -- 21.1577 26.0473 8.4264 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.04 0.00 0.28 0.15 0.11 -0.18 -0.10 -0.14 2 6 -0.08 -0.03 -0.08 -0.09 0.07 -0.02 0.06 -0.05 0.03 3 1 -0.27 -0.20 -0.10 -0.06 -0.28 -0.14 0.11 0.22 0.10 4 1 -0.05 -0.09 -0.02 -0.15 -0.30 -0.06 0.04 0.19 -0.02 5 6 0.15 0.18 0.05 0.16 -0.08 -0.01 -0.08 0.08 -0.08 6 1 0.16 0.34 0.12 0.45 -0.15 -0.10 -0.09 0.19 -0.04 7 6 0.01 -0.09 0.01 -0.09 -0.01 0.01 -0.03 -0.10 -0.02 8 1 -0.29 0.10 0.16 -0.26 -0.10 0.01 -0.17 0.04 0.05 9 1 -0.02 -0.07 -0.17 -0.18 -0.04 0.09 -0.03 -0.07 -0.22 10 6 -0.12 0.08 0.05 0.07 0.07 0.01 0.08 0.19 -0.06 11 1 -0.23 0.13 0.07 0.33 0.21 0.03 0.36 0.33 -0.06 12 6 0.10 -0.03 0.00 -0.05 -0.03 0.03 -0.04 -0.08 0.12 13 1 -0.11 -0.37 0.03 0.03 0.12 -0.01 -0.02 0.13 -0.12 14 1 -0.22 -0.03 0.01 0.09 -0.14 0.01 0.04 -0.53 0.04 15 1 -0.08 0.36 0.01 0.05 -0.19 -0.01 0.09 -0.14 -0.12 16 8 0.00 -0.08 0.02 -0.04 0.05 -0.04 0.02 -0.02 0.05 17 8 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 -0.02 18 1 0.00 -0.04 0.07 0.00 0.06 -0.04 0.00 -0.03 0.00 19 8 0.04 -0.01 -0.04 -0.01 -0.01 0.00 0.00 -0.02 0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1204.1125 1275.6548 1280.7213 Red. masses -- 2.4876 3.1592 1.8906 Frc consts -- 2.1250 3.0289 1.8271 IR Inten -- 8.3849 4.1971 17.8761 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.05 0.16 0.03 0.01 -0.12 0.00 0.01 0.09 2 6 0.04 0.00 -0.09 -0.01 -0.01 0.05 0.01 0.01 -0.02 3 1 -0.34 -0.11 -0.03 0.13 0.06 0.03 -0.05 -0.03 -0.02 4 1 0.23 0.09 0.20 -0.11 0.01 -0.10 0.06 -0.04 0.07 5 6 -0.05 0.02 0.20 0.03 0.02 -0.10 -0.03 -0.04 0.07 6 1 -0.26 0.02 0.25 -0.21 0.07 -0.03 0.19 -0.24 -0.05 7 6 -0.01 0.02 -0.20 0.00 0.02 0.00 0.02 0.00 0.03 8 1 0.03 -0.21 -0.30 -0.69 -0.19 0.07 0.60 0.19 -0.02 9 1 -0.13 -0.05 0.12 0.18 0.06 0.06 -0.49 -0.12 0.00 10 6 0.08 0.04 0.14 0.05 -0.01 0.06 -0.06 0.01 -0.09 11 1 0.24 0.26 0.17 -0.03 -0.32 0.02 -0.01 0.22 -0.06 12 6 -0.05 -0.02 -0.04 -0.03 0.01 -0.06 0.03 0.00 0.06 13 1 0.09 0.06 0.12 0.08 0.05 0.09 -0.08 -0.02 -0.13 14 1 0.12 0.15 -0.01 0.07 0.19 -0.02 -0.10 -0.19 0.02 15 1 -0.02 -0.23 0.12 -0.04 -0.12 0.10 0.04 0.15 -0.11 16 8 0.01 -0.04 -0.03 0.00 0.00 0.03 0.00 0.01 -0.03 17 8 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 18 1 0.00 -0.06 0.10 0.00 0.02 -0.04 0.00 -0.01 0.02 19 8 0.03 -0.01 -0.01 0.21 0.06 0.12 0.12 0.04 0.07 20 8 -0.04 0.00 -0.01 -0.21 -0.06 -0.12 -0.11 -0.03 -0.07 31 32 33 A A A Frequencies -- 1305.3826 1355.2948 1377.9743 Red. masses -- 1.2038 1.2438 1.3485 Frc consts -- 1.2086 1.3461 1.5087 IR Inten -- 3.3611 9.2784 3.0275 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.08 -0.08 -0.03 -0.10 -0.09 -0.03 -0.13 2 6 0.01 0.00 -0.05 0.00 -0.01 0.04 0.01 -0.01 0.03 3 1 -0.11 -0.02 -0.03 0.02 -0.03 0.02 -0.02 -0.05 0.02 4 1 0.10 0.06 0.09 -0.10 -0.06 -0.10 -0.11 -0.02 -0.12 5 6 -0.04 0.00 0.02 0.06 0.04 0.01 0.07 0.06 0.00 6 1 0.42 0.26 0.01 -0.39 -0.37 -0.04 -0.31 -0.31 -0.05 7 6 -0.07 -0.02 0.01 0.02 -0.01 -0.03 -0.05 0.01 -0.01 8 1 0.18 0.04 -0.02 0.06 0.05 -0.01 0.00 -0.05 -0.05 9 1 0.54 0.14 -0.06 -0.19 -0.06 0.05 0.40 0.12 0.01 10 6 -0.04 -0.03 -0.02 -0.08 0.06 0.00 -0.03 -0.12 -0.02 11 1 0.53 -0.23 -0.09 0.58 -0.45 -0.14 0.18 0.58 0.09 12 6 0.01 0.00 -0.01 0.03 0.00 -0.03 0.01 -0.02 0.05 13 1 0.00 0.00 -0.03 -0.03 -0.12 0.01 0.02 0.20 -0.15 14 1 -0.02 0.08 0.00 -0.09 0.02 -0.02 -0.02 0.09 0.06 15 1 -0.01 0.03 0.01 -0.02 -0.03 0.10 -0.01 0.21 -0.14 16 8 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.02 0.05 0.01 -0.07 0.14 19 8 0.01 0.02 0.05 -0.02 0.00 0.02 0.01 0.01 0.00 20 8 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1380.6491 1400.4713 1414.8490 Red. masses -- 1.2511 1.1762 1.2716 Frc consts -- 1.4051 1.3592 1.4998 IR Inten -- 11.5486 60.2952 16.6153 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.05 0.01 -0.08 -0.03 -0.01 0.48 0.08 0.22 2 6 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.09 -0.08 -0.05 3 1 0.10 -0.02 -0.04 -0.11 0.00 0.03 0.30 0.41 0.03 4 1 0.03 -0.01 0.07 -0.04 0.01 -0.08 0.18 0.34 0.27 5 6 0.06 -0.07 -0.04 -0.03 0.06 0.04 -0.01 0.03 0.01 6 1 -0.39 0.55 0.29 0.17 -0.35 -0.15 0.08 -0.17 -0.07 7 6 0.00 0.04 -0.02 0.01 -0.01 0.00 0.06 0.01 -0.01 8 1 0.11 -0.03 -0.07 -0.10 0.03 0.04 -0.23 -0.02 0.04 9 1 -0.15 -0.01 0.06 0.08 0.00 0.02 -0.09 -0.04 0.06 10 6 -0.04 -0.04 -0.02 0.00 0.00 0.01 -0.03 -0.01 0.00 11 1 0.23 0.17 0.00 -0.03 0.01 0.01 0.16 0.06 0.00 12 6 0.02 0.01 0.02 0.00 -0.01 0.00 0.01 -0.04 0.01 13 1 -0.05 0.00 -0.08 0.02 0.04 -0.01 0.06 0.14 -0.09 14 1 -0.06 0.00 0.02 0.00 0.04 0.01 -0.06 0.14 0.04 15 1 0.03 0.03 -0.03 -0.02 0.02 0.00 -0.07 0.16 -0.01 16 8 0.03 -0.01 0.04 0.05 -0.03 -0.01 0.00 0.00 -0.01 17 8 -0.02 -0.01 0.01 -0.04 -0.01 0.03 0.00 0.00 0.00 18 1 -0.04 0.24 -0.44 -0.07 0.43 -0.75 0.00 -0.03 0.03 19 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1418.0641 1418.7931 1483.4646 Red. masses -- 1.5758 1.4057 1.0722 Frc consts -- 1.8670 1.6672 1.3902 IR Inten -- 31.5046 6.7638 2.3338 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.01 -0.01 0.23 0.03 0.05 0.03 0.02 -0.16 2 6 -0.03 -0.01 -0.01 -0.06 -0.05 -0.02 -0.01 0.00 0.01 3 1 0.08 0.01 -0.02 0.15 0.17 0.01 0.07 -0.13 -0.05 4 1 0.02 0.02 0.06 0.06 0.17 0.11 0.04 0.08 0.07 5 6 0.07 0.01 0.00 0.07 0.05 0.02 -0.01 -0.01 0.00 6 1 -0.22 -0.01 0.07 -0.20 -0.18 0.00 0.00 0.03 0.01 7 6 -0.11 -0.04 0.02 -0.10 -0.02 0.01 0.00 -0.04 -0.06 8 1 0.46 0.10 -0.04 0.30 0.00 -0.07 -0.07 0.55 0.20 9 1 0.09 0.02 -0.09 0.25 0.08 -0.11 0.08 -0.07 0.57 10 6 0.07 0.10 0.00 0.03 -0.01 0.00 -0.01 0.00 -0.01 11 1 -0.32 -0.31 -0.05 -0.17 0.00 0.02 0.01 0.01 0.00 12 6 -0.03 -0.12 0.00 -0.01 0.10 -0.02 -0.03 0.00 0.01 13 1 0.23 0.34 -0.04 -0.18 -0.37 0.20 0.00 -0.13 0.19 14 1 0.10 0.36 0.07 0.09 -0.38 -0.09 0.35 -0.01 -0.01 15 1 -0.16 0.29 -0.08 0.16 -0.37 0.05 0.05 0.10 -0.25 16 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 -0.07 -0.01 0.04 -0.07 0.00 -0.01 0.02 19 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1495.0292 1497.9993 1506.3035 Red. masses -- 1.0464 1.0599 1.0518 Frc consts -- 1.3780 1.4014 1.4060 IR Inten -- 6.7984 2.6816 8.0287 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.09 0.55 0.14 0.04 -0.20 -0.20 -0.03 -0.09 2 6 0.01 0.01 -0.04 0.00 -0.01 0.02 -0.02 0.02 0.00 3 1 0.10 0.39 0.08 -0.09 -0.13 -0.01 0.35 -0.14 -0.14 4 1 0.00 -0.49 0.04 -0.03 0.21 -0.07 0.17 -0.20 0.29 5 6 0.02 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.00 6 1 -0.07 -0.01 -0.01 0.03 0.02 0.01 -0.01 -0.03 -0.02 7 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.02 8 1 -0.03 -0.01 0.01 0.03 -0.20 -0.07 -0.01 0.16 0.05 9 1 0.02 0.01 0.00 -0.08 0.02 -0.19 0.09 0.00 0.16 10 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.02 -0.01 -0.01 11 1 0.05 0.02 -0.01 0.09 0.05 -0.02 -0.04 0.07 0.00 12 6 -0.02 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.01 -0.03 13 1 0.09 -0.04 0.24 0.31 0.06 0.52 0.18 0.22 0.06 14 1 0.27 -0.08 -0.02 0.31 -0.31 -0.08 -0.36 -0.26 -0.06 15 1 -0.04 0.16 -0.10 -0.22 0.34 0.11 -0.21 0.00 0.49 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1511.4152 3057.2407 3059.7398 Red. masses -- 1.0633 1.0465 1.0722 Frc consts -- 1.4311 5.7627 5.9141 IR Inten -- 7.7572 11.8189 7.6755 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.02 -0.25 -0.14 0.48 0.02 0.06 -0.24 -0.01 2 6 -0.03 0.02 0.00 -0.03 -0.02 -0.01 0.02 0.01 0.02 3 1 0.43 -0.28 -0.20 0.09 -0.14 0.42 -0.07 0.11 -0.34 4 1 0.22 -0.14 0.37 0.43 -0.05 -0.31 -0.22 0.02 0.16 5 6 -0.02 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.02 -0.07 6 1 0.05 -0.07 -0.04 0.09 -0.15 0.42 0.18 -0.28 0.77 7 6 0.02 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.01 8 1 -0.04 -0.25 -0.08 -0.04 0.07 -0.17 -0.03 0.05 -0.13 9 1 -0.04 0.03 -0.25 0.04 -0.14 -0.01 0.00 0.00 0.00 10 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 12 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.14 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 14 1 0.24 0.16 0.03 0.00 0.00 0.01 0.00 -0.01 0.04 15 1 0.13 0.01 -0.31 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.3676 3067.2418 3076.1125 Red. masses -- 1.0384 1.0621 1.0827 Frc consts -- 5.7453 5.8875 6.0362 IR Inten -- 7.6275 13.1476 15.6613 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 -0.02 0.07 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.02 -0.02 0.07 0.00 0.00 0.01 4 1 0.01 0.00 0.00 0.10 -0.01 -0.07 0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 -0.01 0.02 -0.05 0.04 -0.06 0.17 0.01 -0.02 0.06 7 6 0.00 0.00 0.00 0.00 -0.04 -0.05 0.01 -0.02 0.00 8 1 0.00 0.00 0.01 0.12 -0.23 0.55 0.01 -0.01 0.03 9 1 0.00 -0.01 0.00 -0.17 0.69 0.07 -0.07 0.28 0.03 10 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 -0.08 11 1 -0.01 0.03 -0.14 -0.01 0.04 -0.24 0.05 -0.16 0.92 12 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.34 -0.20 -0.19 -0.02 0.01 0.01 0.09 -0.05 -0.05 14 1 0.02 -0.11 0.71 0.00 0.00 -0.01 0.00 -0.01 0.02 15 1 -0.44 -0.19 -0.21 0.03 0.01 0.01 -0.13 -0.05 -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 0.00 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 -- 3116.5469 3137.2532 3140.0562 Red. masses -- 1.1028 1.1024 1.1026 Frc consts -- 6.3108 6.3928 6.4054 IR Inten -- 9.9831 18.5053 17.4963 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.10 0.00 -0.19 0.70 0.02 0.11 -0.38 -0.03 2 6 0.01 -0.01 0.01 0.06 -0.06 -0.04 0.00 0.05 -0.08 3 1 -0.02 0.03 -0.10 0.02 -0.02 0.01 0.17 -0.24 0.75 4 1 -0.01 0.00 0.01 -0.55 0.05 0.39 -0.34 0.04 0.22 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.02 -0.04 0.11 0.00 0.00 -0.01 0.03 -0.04 0.11 7 6 -0.02 0.07 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.01 8 1 0.14 -0.27 0.68 -0.01 0.02 -0.04 0.01 -0.03 0.07 9 1 0.14 -0.59 -0.07 -0.02 0.07 0.01 0.02 -0.07 -0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 -0.03 15 1 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 3145.5365 3165.9331 3838.6676 Red. masses -- 1.1018 1.1019 1.0685 Frc consts -- 6.4232 6.5071 9.2763 IR Inten -- 16.6270 2.2224 42.8928 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.03 0.13 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 -0.03 -0.02 -0.08 -0.09 0.02 0.03 0.00 0.00 0.00 13 1 -0.22 0.12 0.10 0.66 -0.40 -0.36 0.00 0.00 0.00 14 1 0.01 -0.11 0.66 -0.02 0.03 -0.15 0.00 0.00 0.00 15 1 0.57 0.25 0.24 0.41 0.19 0.19 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 -0.06 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.08 -0.09 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 -- 592.068452088.187922464.02331 X 0.99925 0.03841 0.00524 Y -0.03839 0.99926 -0.00330 Z -0.00536 0.00310 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14629 0.04148 0.03515 Rotational constants (GHZ): 3.04820 0.86426 0.73244 Zero-point vibrational energy 435784.5 (Joules/Mol) 104.15499 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.01 107.54 154.44 234.96 244.86 (Kelvin) 321.52 348.38 361.67 386.64 430.06 499.74 507.53 653.75 723.83 826.13 875.91 1190.54 1258.63 1272.61 1319.22 1379.09 1418.19 1478.24 1536.80 1625.77 1663.77 1669.12 1732.45 1835.38 1842.67 1878.15 1949.96 1982.60 1986.44 2014.96 2035.65 2040.28 2041.32 2134.37 2151.01 2155.28 2167.23 2174.59 4398.68 4402.28 4408.94 4413.07 4425.83 4484.01 4513.80 4517.83 4525.72 4555.07 5522.98 Zero-point correction= 0.165982 (Hartree/Particle) Thermal correction to Energy= 0.176919 Thermal correction to Enthalpy= 0.177863 Thermal correction to Gibbs Free Energy= 0.128404 Sum of electronic and zero-point Energies= -497.698939 Sum of electronic and thermal Energies= -497.688002 Sum of electronic and thermal Enthalpies= -497.687057 Sum of electronic and thermal Free Energies= -497.736516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.018 38.350 104.095 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.500 Vibrational 109.241 32.389 32.603 Vibration 1 0.594 1.983 5.703 Vibration 2 0.599 1.966 4.024 Vibration 3 0.606 1.943 3.316 Vibration 4 0.623 1.887 2.511 Vibration 5 0.625 1.879 2.433 Vibration 6 0.649 1.805 1.931 Vibration 7 0.658 1.776 1.787 Vibration 8 0.663 1.760 1.721 Vibration 9 0.673 1.731 1.604 Vibration 10 0.692 1.676 1.423 Vibration 11 0.725 1.581 1.178 Vibration 12 0.729 1.570 1.154 Vibration 13 0.813 1.351 0.783 Vibration 14 0.858 1.243 0.650 Vibration 15 0.930 1.087 0.496 Vibration 16 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.867980D-59 -59.061490 -135.994107 Total V=0 0.192557D+18 17.284558 39.799167 Vib (Bot) 0.112582D-72 -72.948533 -167.970204 Vib (Bot) 1 0.647431D+01 0.811194 1.867843 Vib (Bot) 2 0.275742D+01 0.440502 1.014294 Vib (Bot) 3 0.190906D+01 0.280819 0.646609 Vib (Bot) 4 0.123667D+01 0.092253 0.212420 Vib (Bot) 5 0.118410D+01 0.073389 0.168983 Vib (Bot) 6 0.883873D+00 -0.053610 -0.123442 Vib (Bot) 7 0.809007D+00 -0.092048 -0.211948 Vib (Bot) 8 0.775909D+00 -0.110189 -0.253720 Vib (Bot) 9 0.719631D+00 -0.142890 -0.329016 Vib (Bot) 10 0.636629D+00 -0.196113 -0.451568 Vib (Bot) 11 0.532095D+00 -0.274011 -0.630933 Vib (Bot) 12 0.522089D+00 -0.282255 -0.649917 Vib (Bot) 13 0.376065D+00 -0.424737 -0.977994 Vib (Bot) 14 0.325789D+00 -0.487063 -1.121504 Vib (Bot) 15 0.266927D+00 -0.573607 -1.320779 Vib (Bot) 16 0.243054D+00 -0.614297 -1.414470 Vib (V=0) 0.249756D+04 3.397516 7.823070 Vib (V=0) 1 0.699359D+01 0.844700 1.944994 Vib (V=0) 2 0.330238D+01 0.518827 1.194644 Vib (V=0) 3 0.247345D+01 0.393303 0.905613 Vib (V=0) 4 0.183392D+01 0.263381 0.606457 Vib (V=0) 5 0.178534D+01 0.251720 0.579608 Vib (V=0) 6 0.151550D+01 0.180555 0.415743 Vib (V=0) 7 0.145105D+01 0.161682 0.372286 Vib (V=0) 8 0.142306D+01 0.153222 0.352808 Vib (V=0) 9 0.137628D+01 0.138707 0.319385 Vib (V=0) 10 0.130950D+01 0.117107 0.269648 Vib (V=0) 11 0.123015D+01 0.089960 0.207140 Vib (V=0) 12 0.122289D+01 0.087389 0.201221 Vib (V=0) 13 0.112564D+01 0.051399 0.118351 Vib (V=0) 14 0.109677D+01 0.040117 0.092373 Vib (V=0) 15 0.106679D+01 0.028079 0.064654 Vib (V=0) 16 0.105595D+01 0.023642 0.054437 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.624798D+06 5.795740 13.345184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000455 -0.000000367 0.000000631 2 6 0.000000670 -0.000003039 -0.000001330 3 1 -0.000001755 -0.000000449 -0.000001212 4 1 -0.000000153 -0.000001785 0.000000454 5 6 0.000002550 0.000002201 -0.000002105 6 1 0.000001554 0.000000078 0.000001250 7 6 -0.000004315 -0.000000296 0.000003278 8 1 -0.000000287 0.000001205 0.000000925 9 1 0.000001001 0.000001213 -0.000000001 10 6 0.000008209 0.000004081 -0.000002989 11 1 -0.000002723 -0.000001376 0.000001639 12 6 0.000001127 0.000001039 -0.000000517 13 1 0.000000270 -0.000001242 -0.000000260 14 1 -0.000000706 0.000000650 0.000000319 15 1 0.000000156 0.000001426 0.000000199 16 8 0.000003391 0.000001671 0.000007655 17 8 -0.000005132 -0.000003234 -0.000008102 18 1 -0.000000048 -0.000002543 -0.000002417 19 8 0.000003767 -0.000002848 0.000006694 20 8 -0.000007121 0.000003616 -0.000004110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008209 RMS 0.000002950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011222 RMS 0.000001937 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 --- 0.00100 0.00218 0.00261 0.00398 0.00448 Eigenvalues --- 0.00733 0.01642 0.03454 0.03835 0.04056 Eigenvalues --- 0.04199 0.04405 0.04498 0.04557 0.04600 Eigenvalues --- 0.05333 0.05478 0.06630 0.07053 0.07358 Eigenvalues --- 0.11164 0.12329 0.12541 0.13250 0.13399 Eigenvalues --- 0.14242 0.14678 0.17769 0.18280 0.18662 Eigenvalues --- 0.19164 0.20512 0.22455 0.24354 0.27936 Eigenvalues --- 0.28328 0.30451 0.30959 0.32093 0.32759 Eigenvalues --- 0.33738 0.34002 0.34047 0.34148 0.34252 Eigenvalues --- 0.34310 0.34633 0.34837 0.34939 0.35104 Eigenvalues --- 0.36182 0.44031 0.52830 0.53718 Angle between quadratic step and forces= 71.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005605 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 2.05883 0.00000 0.00000 0.00000 0.00000 2.05882 R2 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R3 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R4 2.86997 0.00000 0.00000 0.00001 0.00001 2.86997 R5 2.06691 0.00000 0.00000 -0.00001 -0.00001 2.06690 R6 2.88044 0.00000 0.00000 0.00002 0.00002 2.88046 R7 2.69658 0.00000 0.00000 -0.00001 -0.00001 2.69658 R8 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R9 2.06275 0.00000 0.00000 0.00000 0.00000 2.06274 R10 2.87458 0.00000 0.00000 -0.00001 -0.00001 2.87458 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06303 R12 2.85649 0.00000 0.00000 0.00000 0.00000 2.85649 R13 2.77015 0.00000 0.00000 0.00002 0.00002 2.77017 R14 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R17 2.69708 -0.00001 0.00000 -0.00004 -0.00004 2.69704 R18 1.81769 0.00000 0.00000 0.00000 0.00000 1.81769 R19 2.45411 0.00001 0.00000 0.00002 0.00002 2.45413 A1 1.88563 0.00000 0.00000 -0.00001 -0.00001 1.88563 A2 1.89006 0.00000 0.00000 0.00000 0.00000 1.89006 A3 1.92222 0.00000 0.00000 0.00000 0.00000 1.92223 A4 1.90291 0.00000 0.00000 0.00001 0.00001 1.90291 A5 1.93544 0.00000 0.00000 -0.00001 -0.00001 1.93543 A6 1.92648 0.00000 0.00000 0.00001 0.00001 1.92649 A7 1.90969 0.00000 0.00000 -0.00001 -0.00001 1.90968 A8 1.95926 0.00000 0.00000 -0.00001 -0.00001 1.95925 A9 1.95393 0.00000 0.00000 0.00001 0.00001 1.95394 A10 1.90397 0.00000 0.00000 0.00001 0.00001 1.90398 A11 1.75382 0.00000 0.00000 0.00000 0.00000 1.75382 A12 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A13 1.91246 0.00000 0.00000 0.00000 0.00000 1.91247 A14 1.87024 0.00000 0.00000 -0.00001 -0.00001 1.87023 A15 1.99346 0.00000 0.00000 0.00000 0.00000 1.99346 A16 1.87001 0.00000 0.00000 0.00001 0.00001 1.87002 A17 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A18 1.88727 0.00000 0.00000 0.00001 0.00001 1.88727 A19 1.93207 0.00000 0.00000 0.00001 0.00001 1.93208 A20 2.01461 0.00000 0.00000 0.00000 0.00000 2.01462 A21 1.82794 0.00000 0.00000 0.00000 0.00000 1.82794 A22 1.93283 0.00000 0.00000 0.00002 0.00002 1.93285 A23 1.83874 0.00000 0.00000 -0.00003 -0.00003 1.83871 A24 1.90629 0.00000 0.00000 -0.00002 -0.00002 1.90628 A25 1.91234 0.00000 0.00000 0.00000 0.00000 1.91233 A26 1.92542 0.00000 0.00000 -0.00001 -0.00001 1.92541 A27 1.92078 0.00000 0.00000 0.00001 0.00001 1.92079 A28 1.89246 0.00000 0.00000 0.00001 0.00001 1.89247 A29 1.90604 0.00000 0.00000 0.00001 0.00001 1.90604 A30 1.90646 0.00000 0.00000 -0.00001 -0.00001 1.90645 A31 1.90052 0.00000 0.00000 0.00001 0.00001 1.90053 A32 1.76860 0.00000 0.00000 0.00000 0.00000 1.76860 A33 1.95763 0.00000 0.00000 -0.00001 -0.00001 1.95762 D1 -1.03517 0.00000 0.00000 0.00001 0.00001 -1.03516 D2 1.08124 0.00000 0.00000 0.00001 0.00001 1.08125 D3 -2.96368 0.00000 0.00000 0.00002 0.00002 -2.96366 D4 -3.12149 0.00000 0.00000 0.00003 0.00003 -3.12146 D5 -1.00508 0.00000 0.00000 0.00003 0.00003 -1.00505 D6 1.23319 0.00000 0.00000 0.00003 0.00003 1.23322 D7 1.05095 0.00000 0.00000 0.00002 0.00002 1.05097 D8 -3.11583 0.00000 0.00000 0.00002 0.00002 -3.11580 D9 -0.87756 0.00000 0.00000 0.00003 0.00003 -0.87753 D10 1.06008 0.00000 0.00000 0.00000 0.00000 1.06007 D11 -0.96322 0.00000 0.00000 0.00000 0.00000 -0.96322 D12 -3.05299 0.00000 0.00000 -0.00001 -0.00001 -3.05300 D13 -3.10342 0.00000 0.00000 -0.00001 -0.00001 -3.10344 D14 1.15647 0.00000 0.00000 -0.00002 -0.00002 1.15645 D15 -0.93331 0.00000 0.00000 -0.00002 -0.00002 -0.93333 D16 -1.16907 0.00000 0.00000 -0.00001 -0.00001 -1.16908 D17 3.09082 0.00000 0.00000 -0.00001 -0.00001 3.09080 D18 1.00104 0.00000 0.00000 -0.00001 -0.00001 1.00103 D19 -1.13806 0.00000 0.00000 -0.00010 -0.00010 -1.13816 D20 3.11971 0.00000 0.00000 -0.00009 -0.00009 3.11962 D21 1.09387 0.00000 0.00000 -0.00010 -0.00010 1.09377 D22 0.71667 0.00000 0.00000 0.00001 0.00001 0.71668 D23 -1.49622 0.00000 0.00000 -0.00004 -0.00004 -1.49626 D24 2.69028 0.00000 0.00000 -0.00002 -0.00002 2.69026 D25 2.87984 0.00000 0.00000 0.00001 0.00001 2.87984 D26 0.66694 0.00000 0.00000 -0.00004 -0.00004 0.66690 D27 -1.42974 0.00000 0.00000 -0.00002 -0.00002 -1.42976 D28 -1.36351 0.00000 0.00000 0.00002 0.00002 -1.36350 D29 2.70677 0.00000 0.00000 -0.00003 -0.00003 2.70675 D30 0.61009 0.00000 0.00000 -0.00001 -0.00001 0.61008 D31 1.11841 0.00000 0.00000 -0.00009 -0.00009 1.11832 D32 -0.96380 0.00000 0.00000 -0.00009 -0.00009 -0.96389 D33 -3.06871 0.00000 0.00000 -0.00008 -0.00008 -3.06878 D34 -1.09411 0.00000 0.00000 -0.00013 -0.00013 -1.09423 D35 3.10687 0.00000 0.00000 -0.00013 -0.00013 3.10674 D36 1.00196 0.00000 0.00000 -0.00012 -0.00012 1.00185 D37 -3.11146 0.00000 0.00000 -0.00010 -0.00010 -3.11156 D38 1.08952 0.00000 0.00000 -0.00010 -0.00010 1.08941 D39 -1.01539 0.00000 0.00000 -0.00009 -0.00009 -1.01548 D40 -2.90333 0.00000 0.00000 0.00003 0.00003 -2.90330 D41 -0.86443 0.00000 0.00000 0.00003 0.00003 -0.86439 D42 1.21238 0.00000 0.00000 0.00003 0.00003 1.21241 D43 1.91823 0.00000 0.00000 -0.00019 -0.00019 1.91804 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.237977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.427 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0909 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5212 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5116 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4659 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0874 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4272 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2987 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0389 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2923 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1353 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0287 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8928 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3791 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4171 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2571 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.9517 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0893 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.4864 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.9395 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.5761 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.157 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.217 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1439 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.3201 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1323 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6993 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.4289 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.7333 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7427 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.352 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2227 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5687 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.3186 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.0528 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4297 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2079 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.2321 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8916 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3334 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.164 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.3109 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.9503 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -169.8063 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.8481 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.587 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 70.6565 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.2152 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.5237 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -50.2802 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 60.738 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -55.1884 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -174.9237 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.8131 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.2606 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.4747 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.9828 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.0908 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 57.3555 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.2063 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.7461 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.6744 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 41.0624 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -85.7272 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 154.1416 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 165.0025 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 38.2129 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -81.9183 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -78.1236 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 155.0867 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 34.9555 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 64.08 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -55.2216 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -175.824 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.6876 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 178.0107 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 57.4083 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -178.2737 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 62.4246 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.1778 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -166.3486 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -49.5279 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 69.4644 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 09:33:38 2017.