Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224590/Gau-130164.inp" -scrdir="/scratch/7224590/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 130203. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r039.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 -2.22783 0.63241 2.28568 6 -2.43684 0.19273 1.30347 1 -2.50753 -0.89271 1.42594 1 -3.40322 0.57485 0.95616 6 -1.33212 0.55961 0.31462 1 -1.3107 1.64983 0.18244 6 0.05053 0.06261 0.75822 1 0.00104 -1.00813 0.98122 1 0.31719 0.58068 1.68948 6 1.16053 0.28551 -0.27156 1 0.98655 -0.32579 -1.16017 6 1.43779 1.73525 -0.63902 1 1.60718 2.34821 0.25423 1 0.58798 2.1481 -1.19159 1 2.32272 1.80555 -1.27983 8 -1.64912 0.15706 -1.03185 8 -1.64554 -1.30474 -1.08734 1 -2.55525 -1.46432 -1.39536 8 2.42783 -0.20733 0.31437 8 2.47965 -1.52784 0.362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 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) 1.5274 estimate D2E/DX2 ! ! R5 R(5,6) 1.0984 estimate D2E/DX2 ! ! R6 R(5,7) 1.5348 estimate D2E/DX2 ! ! R7 R(5,16) 1.4407 estimate D2E/DX2 ! ! R8 R(7,8) 1.0948 estimate D2E/DX2 ! ! R9 R(7,9) 1.0985 estimate D2E/DX2 ! ! R10 R(7,10) 1.5304 estimate D2E/DX2 ! ! R11 R(10,11) 1.0925 estimate D2E/DX2 ! ! R12 R(10,12) 1.5211 estimate D2E/DX2 ! ! R13 R(10,19) 1.4806 estimate D2E/DX2 ! ! R14 R(12,13) 1.0965 estimate D2E/DX2 ! ! R15 R(12,14) 1.0945 estimate D2E/DX2 ! ! R16 R(12,15) 1.0948 estimate D2E/DX2 ! ! R17 R(16,17) 1.4629 estimate D2E/DX2 ! ! R18 R(17,18) 0.9736 estimate D2E/DX2 ! ! R19 R(19,20) 1.3224 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0463 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1968 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2327 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9252 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9369 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.423 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.2947 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.7489 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.2609 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.7934 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.7383 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.2022 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.5631 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.1186 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.3154 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.4294 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.1966 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.0062 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.505 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.6945 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.8205 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.4588 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.7791 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.8823 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.3561 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8739 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.483 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6836 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.4244 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.9302 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.3084 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.9917 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.3451 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.5484 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.8528 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.2397 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.8138 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.785 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 68.1226 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.9489 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.35 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -52.7424 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 52.5024 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -64.289 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 174.1192 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 174.6231 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 57.8317 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -63.7601 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -75.436 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 167.7726 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 46.1808 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -67.7488 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 176.6244 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 60.4478 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -66.4091 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 61.4252 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 178.429 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 55.9559 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -176.2098 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -59.206 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 172.4884 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -59.6774 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 57.3265 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 52.3556 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -68.1143 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 172.9075 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 179.7148 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.2449 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.7333 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -66.2822 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 173.248 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 54.2697 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 72.989 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -45.2525 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -163.186 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 121.7915 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 -2.227832 0.632414 2.285678 2 6 0 -2.436839 0.192728 1.303466 3 1 0 -2.507527 -0.892712 1.425942 4 1 0 -3.403222 0.574845 0.956164 5 6 0 -1.332119 0.559606 0.314623 6 1 0 -1.310704 1.649830 0.182436 7 6 0 0.050531 0.062610 0.758215 8 1 0 0.001039 -1.008129 0.981217 9 1 0 0.317189 0.580684 1.689476 10 6 0 1.160530 0.285507 -0.271559 11 1 0 0.986547 -0.325793 -1.160167 12 6 0 1.437793 1.735246 -0.639021 13 1 0 1.607175 2.348213 0.254230 14 1 0 0.587981 2.148103 -1.191585 15 1 0 2.322717 1.805545 -1.279825 16 8 0 -1.649116 0.157058 -1.031848 17 8 0 -1.645542 -1.304742 -1.087340 18 1 0 -2.555248 -1.464322 -1.395361 19 8 0 2.427827 -0.207334 0.314367 20 8 0 2.479646 -1.527840 0.362003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096243 0.000000 3 H 1.772959 1.094613 0.000000 4 H 1.775518 1.095686 1.782326 0.000000 5 C 2.166255 1.527356 2.173900 2.168242 0.000000 6 H 2.509957 2.155930 3.072981 2.476465 1.098417 7 C 2.801563 2.549753 2.811078 3.497139 1.534764 8 H 3.059553 2.736631 2.550295 3.754388 2.163204 9 H 2.614434 2.807879 3.196774 3.791997 2.147296 10 C 4.259202 3.928152 4.210030 4.734855 2.575274 11 H 4.808767 4.249462 4.383824 4.955813 2.887066 12 C 4.817355 4.600586 5.170666 5.227482 3.156577 13 H 4.666693 4.701177 5.367241 5.361121 3.441251 14 H 4.724137 4.381587 5.067561 4.797673 2.911833 15 H 5.898860 5.650482 6.158979 6.269023 4.177614 16 O 3.401008 2.464847 2.807066 2.683957 1.440665 17 O 3.933050 2.929935 2.688749 3.286061 2.353620 18 H 4.248947 3.169149 2.879022 3.225978 2.918283 19 O 5.125076 4.980295 5.105199 5.918179 3.837368 20 O 5.525176 5.293253 5.138798 6.275544 4.346174 6 7 8 9 10 6 H 0.000000 7 C 2.168813 0.000000 8 H 3.069767 1.094834 0.000000 9 H 2.462576 1.098524 1.768024 0.000000 10 C 2.859106 1.530430 2.141813 2.154997 0.000000 11 H 3.314066 2.169602 2.454044 3.064344 1.092512 12 C 2.869900 2.583501 3.495074 2.830312 1.521067 13 H 3.001152 2.810894 3.791202 2.616898 2.175018 14 H 2.396083 2.905143 3.876515 3.290994 2.154884 15 H 3.919720 3.514863 4.291767 3.786710 2.162821 16 O 1.953811 2.470232 2.851860 3.383994 2.913529 17 O 3.233256 2.855239 2.660477 3.888168 3.326925 18 H 3.706248 3.709379 3.520062 4.684993 4.258150 19 O 4.176491 2.433394 2.641072 2.639449 1.480623 20 O 4.949402 2.930378 2.607109 3.299133 2.330171 11 12 13 14 15 11 H 0.000000 12 C 2.173269 0.000000 13 H 3.088042 1.096502 0.000000 14 H 2.505993 1.094513 1.780219 0.000000 15 H 2.518386 1.094834 1.777586 1.770435 0.000000 16 O 2.682598 3.489126 4.130204 2.999063 4.307489 17 O 2.809188 4.353099 5.071889 4.113591 5.045594 18 H 3.727717 5.172394 5.880675 4.792810 5.873663 19 O 2.065326 2.379650 2.684754 3.346791 2.569860 20 O 2.447706 3.568646 3.974495 4.416400 3.719097 16 17 18 19 20 16 O 0.000000 17 O 1.462857 0.000000 18 H 1.892641 0.973606 0.000000 19 O 4.308891 4.445382 5.416108 0.000000 20 O 4.672085 4.378075 5.333153 1.322381 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 -2.227832 0.632414 2.285678 2 6 0 -2.436839 0.192728 1.303466 3 1 0 -2.507527 -0.892712 1.425942 4 1 0 -3.403222 0.574845 0.956164 5 6 0 -1.332119 0.559606 0.314623 6 1 0 -1.310704 1.649830 0.182436 7 6 0 0.050531 0.062610 0.758215 8 1 0 0.001039 -1.008129 0.981217 9 1 0 0.317189 0.580684 1.689476 10 6 0 1.160530 0.285507 -0.271559 11 1 0 0.986547 -0.325793 -1.160167 12 6 0 1.437793 1.735246 -0.639021 13 1 0 1.607175 2.348213 0.254230 14 1 0 0.587981 2.148103 -1.191585 15 1 0 2.322717 1.805545 -1.279825 16 8 0 -1.649116 0.157058 -1.031848 17 8 0 -1.645542 -1.304742 -1.087340 18 1 0 -2.555248 -1.464322 -1.395361 19 8 0 2.427827 -0.207334 0.314367 20 8 0 2.479646 -1.527840 0.362003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2985357 0.9253667 0.8681736 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 494.8152267121 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 = 494.8029878783 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-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) = -497.863618465 A.U. after 19 cycles NFock= 19 Conv=0.70D-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 -- -19.36383 -19.32257 -19.31852 -19.31694 -10.36060 Alpha occ. eigenvalues -- -10.35601 -10.29883 -10.29265 -10.29053 -1.28386 Alpha occ. eigenvalues -- -1.22647 -1.02928 -0.98391 -0.88886 -0.84791 Alpha occ. eigenvalues -- -0.80245 -0.72045 -0.68480 -0.62868 -0.60580 Alpha occ. eigenvalues -- -0.59150 -0.58528 -0.56495 -0.54626 -0.53352 Alpha occ. eigenvalues -- -0.51785 -0.49494 -0.48874 -0.47892 -0.47645 Alpha occ. eigenvalues -- -0.45069 -0.43753 -0.43107 -0.40629 -0.36696 Alpha occ. eigenvalues -- -0.36306 -0.35435 Alpha virt. eigenvalues -- 0.02500 0.03312 0.03684 0.04197 0.05130 Alpha virt. eigenvalues -- 0.05541 0.05855 0.06399 0.06772 0.07589 Alpha virt. eigenvalues -- 0.08176 0.08357 0.10675 0.10814 0.10910 Alpha virt. eigenvalues -- 0.11721 0.11780 0.12335 0.12634 0.12859 Alpha virt. eigenvalues -- 0.13759 0.14321 0.14529 0.14665 0.15002 Alpha virt. eigenvalues -- 0.15406 0.15805 0.16151 0.16693 0.17196 Alpha virt. eigenvalues -- 0.17473 0.18616 0.19590 0.19879 0.20518 Alpha virt. eigenvalues -- 0.21177 0.21670 0.22335 0.22700 0.23175 Alpha virt. eigenvalues -- 0.23214 0.24406 0.24682 0.24987 0.25398 Alpha virt. eigenvalues -- 0.26194 0.26389 0.26904 0.27605 0.27882 Alpha virt. eigenvalues -- 0.28531 0.29007 0.29263 0.29370 0.29588 Alpha virt. eigenvalues -- 0.30656 0.31372 0.31537 0.31857 0.32583 Alpha virt. eigenvalues -- 0.33033 0.33323 0.33920 0.34761 0.35569 Alpha virt. eigenvalues -- 0.36067 0.36366 0.36908 0.37707 0.38027 Alpha virt. eigenvalues -- 0.38481 0.38952 0.39440 0.40060 0.40302 Alpha virt. eigenvalues -- 0.40581 0.41010 0.41336 0.41861 0.42436 Alpha virt. eigenvalues -- 0.42618 0.43005 0.43704 0.44247 0.44498 Alpha virt. eigenvalues -- 0.44794 0.45207 0.45660 0.46610 0.47174 Alpha virt. eigenvalues -- 0.47302 0.48023 0.48585 0.48906 0.49541 Alpha virt. eigenvalues -- 0.50511 0.50619 0.51577 0.52185 0.52332 Alpha virt. eigenvalues -- 0.52728 0.53032 0.53976 0.54847 0.55839 Alpha virt. eigenvalues -- 0.56314 0.56601 0.57388 0.57797 0.58708 Alpha virt. eigenvalues -- 0.59097 0.59474 0.60117 0.60751 0.61265 Alpha virt. eigenvalues -- 0.62398 0.62701 0.64234 0.64750 0.64996 Alpha virt. eigenvalues -- 0.65746 0.66302 0.67382 0.67737 0.69440 Alpha virt. eigenvalues -- 0.70281 0.71039 0.71602 0.72964 0.73376 Alpha virt. eigenvalues -- 0.73892 0.74480 0.74901 0.75480 0.75722 Alpha virt. eigenvalues -- 0.76841 0.77966 0.78172 0.79183 0.80537 Alpha virt. eigenvalues -- 0.80551 0.81167 0.81772 0.82113 0.82400 Alpha virt. eigenvalues -- 0.82671 0.83108 0.83436 0.84926 0.85131 Alpha virt. eigenvalues -- 0.85862 0.87301 0.87873 0.88130 0.88689 Alpha virt. eigenvalues -- 0.89188 0.89562 0.90479 0.90751 0.91088 Alpha virt. eigenvalues -- 0.91892 0.92891 0.93072 0.94280 0.94711 Alpha virt. eigenvalues -- 0.95080 0.95897 0.96341 0.97278 0.97699 Alpha virt. eigenvalues -- 0.98360 0.98816 0.99171 1.00674 1.01457 Alpha virt. eigenvalues -- 1.01691 1.02246 1.02651 1.02819 1.04063 Alpha virt. eigenvalues -- 1.04826 1.05828 1.06169 1.06445 1.07077 Alpha virt. eigenvalues -- 1.07469 1.07881 1.08696 1.09625 1.09952 Alpha virt. eigenvalues -- 1.10627 1.12365 1.12684 1.13126 1.14121 Alpha virt. eigenvalues -- 1.15145 1.15810 1.16550 1.17277 1.17553 Alpha virt. eigenvalues -- 1.18934 1.19356 1.20319 1.20820 1.21733 Alpha virt. eigenvalues -- 1.22430 1.23134 1.23883 1.24363 1.25414 Alpha virt. eigenvalues -- 1.25517 1.27874 1.28392 1.28975 1.29095 Alpha virt. eigenvalues -- 1.30501 1.31065 1.32172 1.32736 1.33382 Alpha virt. eigenvalues -- 1.34125 1.35057 1.35541 1.36121 1.37259 Alpha virt. eigenvalues -- 1.38229 1.39657 1.40405 1.40701 1.41751 Alpha virt. eigenvalues -- 1.42125 1.44053 1.44540 1.45581 1.45703 Alpha virt. eigenvalues -- 1.46899 1.47759 1.48825 1.49103 1.50264 Alpha virt. eigenvalues -- 1.51290 1.52136 1.53424 1.53906 1.54961 Alpha virt. eigenvalues -- 1.55409 1.56687 1.57415 1.58031 1.58398 Alpha virt. eigenvalues -- 1.58751 1.59121 1.59926 1.60632 1.61550 Alpha virt. eigenvalues -- 1.62197 1.62721 1.63047 1.64057 1.65207 Alpha virt. eigenvalues -- 1.65941 1.66650 1.66916 1.67791 1.69135 Alpha virt. eigenvalues -- 1.69486 1.70131 1.72041 1.72275 1.72901 Alpha virt. eigenvalues -- 1.73475 1.73587 1.74283 1.75319 1.76208 Alpha virt. eigenvalues -- 1.77264 1.78418 1.78869 1.79278 1.80356 Alpha virt. eigenvalues -- 1.81225 1.81341 1.82361 1.83181 1.85432 Alpha virt. eigenvalues -- 1.86038 1.86495 1.87258 1.88715 1.89111 Alpha virt. eigenvalues -- 1.90359 1.90954 1.92172 1.92638 1.92945 Alpha virt. eigenvalues -- 1.93557 1.95011 1.97707 1.98761 1.99671 Alpha virt. eigenvalues -- 1.99955 2.00759 2.02442 2.03114 2.03665 Alpha virt. eigenvalues -- 2.05606 2.06731 2.07450 2.08347 2.09722 Alpha virt. eigenvalues -- 2.10651 2.10969 2.11455 2.11744 2.13479 Alpha virt. eigenvalues -- 2.14027 2.16089 2.16312 2.16988 2.17521 Alpha virt. eigenvalues -- 2.18409 2.19477 2.20904 2.21604 2.22892 Alpha virt. eigenvalues -- 2.23955 2.25591 2.26383 2.27844 2.28621 Alpha virt. eigenvalues -- 2.29180 2.31900 2.33122 2.33672 2.35319 Alpha virt. eigenvalues -- 2.36200 2.37366 2.38405 2.40540 2.40773 Alpha virt. eigenvalues -- 2.41082 2.42332 2.44845 2.45742 2.45991 Alpha virt. eigenvalues -- 2.47050 2.47840 2.50172 2.53530 2.54414 Alpha virt. eigenvalues -- 2.55927 2.57895 2.59150 2.61709 2.63129 Alpha virt. eigenvalues -- 2.66581 2.67989 2.68836 2.71084 2.73077 Alpha virt. eigenvalues -- 2.75170 2.75601 2.77149 2.78784 2.80393 Alpha virt. eigenvalues -- 2.81392 2.82509 2.85171 2.86654 2.87965 Alpha virt. eigenvalues -- 2.89606 2.92496 2.93227 2.96593 2.99820 Alpha virt. eigenvalues -- 3.00666 3.01846 3.03545 3.06748 3.07996 Alpha virt. eigenvalues -- 3.11913 3.12845 3.14715 3.17536 3.20098 Alpha virt. eigenvalues -- 3.20248 3.22919 3.24660 3.26071 3.27778 Alpha virt. eigenvalues -- 3.29295 3.29983 3.30955 3.33324 3.33696 Alpha virt. eigenvalues -- 3.36682 3.37771 3.38596 3.40058 3.42308 Alpha virt. eigenvalues -- 3.43567 3.45166 3.45275 3.47363 3.48199 Alpha virt. eigenvalues -- 3.48876 3.50491 3.51446 3.52392 3.53753 Alpha virt. eigenvalues -- 3.55801 3.56574 3.58449 3.60440 3.61212 Alpha virt. eigenvalues -- 3.62490 3.63464 3.65430 3.66249 3.66835 Alpha virt. eigenvalues -- 3.68222 3.69350 3.71142 3.71205 3.72820 Alpha virt. eigenvalues -- 3.72962 3.74772 3.76002 3.76636 3.77861 Alpha virt. eigenvalues -- 3.80848 3.81812 3.82618 3.83346 3.85962 Alpha virt. eigenvalues -- 3.88015 3.89603 3.90279 3.91335 3.92435 Alpha virt. eigenvalues -- 3.93550 3.94379 3.96338 3.97526 3.99214 Alpha virt. eigenvalues -- 4.00772 4.02147 4.02950 4.04274 4.05148 Alpha virt. eigenvalues -- 4.06255 4.07776 4.08618 4.09246 4.10826 Alpha virt. eigenvalues -- 4.12839 4.14261 4.15281 4.16033 4.17948 Alpha virt. eigenvalues -- 4.18743 4.19740 4.22255 4.24093 4.24467 Alpha virt. eigenvalues -- 4.26753 4.29407 4.30700 4.31843 4.33652 Alpha virt. eigenvalues -- 4.35598 4.36962 4.37757 4.40543 4.40862 Alpha virt. eigenvalues -- 4.42197 4.43374 4.45384 4.47791 4.47965 Alpha virt. eigenvalues -- 4.49473 4.51081 4.51857 4.54813 4.55337 Alpha virt. eigenvalues -- 4.56697 4.58001 4.59824 4.60395 4.62058 Alpha virt. eigenvalues -- 4.63641 4.64368 4.65496 4.68090 4.68216 Alpha virt. eigenvalues -- 4.70262 4.72981 4.74774 4.76032 4.78401 Alpha virt. eigenvalues -- 4.79230 4.79908 4.83419 4.84735 4.86676 Alpha virt. eigenvalues -- 4.87141 4.90504 4.92705 4.94861 4.95285 Alpha virt. eigenvalues -- 4.96387 4.97695 5.00056 5.01261 5.02451 Alpha virt. eigenvalues -- 5.04075 5.06083 5.08304 5.09046 5.10936 Alpha virt. eigenvalues -- 5.12401 5.14481 5.15212 5.18505 5.19011 Alpha virt. eigenvalues -- 5.19416 5.21230 5.22396 5.23208 5.24218 Alpha virt. eigenvalues -- 5.26652 5.29588 5.31811 5.32357 5.33958 Alpha virt. eigenvalues -- 5.36018 5.39489 5.42273 5.42995 5.44756 Alpha virt. eigenvalues -- 5.48541 5.51935 5.53816 5.54153 5.55100 Alpha virt. eigenvalues -- 5.58442 5.61431 5.63361 5.64756 5.66284 Alpha virt. eigenvalues -- 5.73092 5.78768 5.81560 5.83953 5.85469 Alpha virt. eigenvalues -- 5.87920 5.89756 5.91773 5.93164 5.95785 Alpha virt. eigenvalues -- 5.98560 5.99146 6.03662 6.04771 6.07808 Alpha virt. eigenvalues -- 6.17808 6.20606 6.21584 6.24641 6.27475 Alpha virt. eigenvalues -- 6.29370 6.33024 6.34081 6.39568 6.42239 Alpha virt. eigenvalues -- 6.42931 6.47476 6.50018 6.51429 6.53293 Alpha virt. eigenvalues -- 6.55127 6.57960 6.60120 6.60574 6.63676 Alpha virt. eigenvalues -- 6.66408 6.68574 6.70841 6.72631 6.75963 Alpha virt. eigenvalues -- 6.76984 6.78507 6.80322 6.83986 6.88069 Alpha virt. eigenvalues -- 6.89478 6.94535 6.95175 6.97711 6.99210 Alpha virt. eigenvalues -- 7.00533 7.06741 7.10668 7.11145 7.14737 Alpha virt. eigenvalues -- 7.16605 7.20308 7.22827 7.25600 7.31800 Alpha virt. eigenvalues -- 7.35109 7.45485 7.50070 7.52195 7.69729 Alpha virt. eigenvalues -- 7.79013 7.83982 7.92869 8.11616 8.29250 Alpha virt. eigenvalues -- 8.31742 13.28641 14.81778 14.92121 15.40061 Alpha virt. eigenvalues -- 17.17091 17.34621 17.42953 18.05198 19.04458 Beta occ. eigenvalues -- -19.35504 -19.32256 -19.31852 -19.29996 -10.36061 Beta occ. eigenvalues -- -10.35635 -10.29858 -10.29263 -10.29050 -1.25516 Beta occ. eigenvalues -- -1.22646 -1.02914 -0.95804 -0.88145 -0.83751 Beta occ. eigenvalues -- -0.80179 -0.71726 -0.68161 -0.62375 -0.59422 Beta occ. eigenvalues -- -0.58897 -0.56997 -0.55424 -0.54155 -0.51584 Beta occ. eigenvalues -- -0.49844 -0.48907 -0.48286 -0.47697 -0.47417 Beta occ. eigenvalues -- -0.44877 -0.42999 -0.41955 -0.40547 -0.36111 Beta occ. eigenvalues -- -0.34300 Beta virt. eigenvalues -- -0.02734 0.02504 0.03312 0.03695 0.04205 Beta virt. eigenvalues -- 0.05132 0.05570 0.05880 0.06425 0.06831 Beta virt. eigenvalues -- 0.07659 0.08227 0.08365 0.10679 0.10805 Beta virt. eigenvalues -- 0.10956 0.11757 0.11827 0.12347 0.12647 Beta virt. eigenvalues -- 0.12976 0.13765 0.14366 0.14571 0.14755 Beta virt. eigenvalues -- 0.15377 0.15474 0.15806 0.16254 0.16706 Beta virt. eigenvalues -- 0.17245 0.17510 0.18653 0.19661 0.19916 Beta virt. eigenvalues -- 0.20574 0.21493 0.21809 0.22428 0.22887 Beta virt. eigenvalues -- 0.23227 0.23649 0.24603 0.24791 0.25037 Beta virt. eigenvalues -- 0.25410 0.26382 0.26531 0.26989 0.27680 Beta virt. eigenvalues -- 0.27961 0.28596 0.29080 0.29324 0.29424 Beta virt. eigenvalues -- 0.29844 0.30763 0.31384 0.31576 0.31964 Beta virt. eigenvalues -- 0.32589 0.33057 0.33366 0.33992 0.34787 Beta virt. eigenvalues -- 0.35572 0.36094 0.36439 0.36965 0.37715 Beta virt. eigenvalues -- 0.38051 0.38512 0.38963 0.39464 0.40103 Beta virt. eigenvalues -- 0.40321 0.40611 0.41038 0.41361 0.41892 Beta virt. eigenvalues -- 0.42454 0.42643 0.43052 0.43728 0.44274 Beta virt. eigenvalues -- 0.44555 0.44813 0.45246 0.45708 0.46634 Beta virt. eigenvalues -- 0.47178 0.47293 0.48057 0.48616 0.48926 Beta virt. eigenvalues -- 0.49567 0.50520 0.50676 0.51584 0.52221 Beta virt. eigenvalues -- 0.52346 0.52746 0.53059 0.53984 0.54898 Beta virt. eigenvalues -- 0.55847 0.56345 0.56641 0.57451 0.57869 Beta virt. eigenvalues -- 0.58750 0.59124 0.59490 0.60192 0.60809 Beta virt. eigenvalues -- 0.61276 0.62447 0.62750 0.64263 0.64771 Beta virt. eigenvalues -- 0.65093 0.65787 0.66340 0.67474 0.67829 Beta virt. eigenvalues -- 0.69502 0.70303 0.71105 0.71727 0.72997 Beta virt. eigenvalues -- 0.73425 0.73914 0.74600 0.74982 0.75551 Beta virt. eigenvalues -- 0.75752 0.76915 0.78039 0.78205 0.79225 Beta virt. eigenvalues -- 0.80550 0.80733 0.81327 0.81979 0.82341 Beta virt. eigenvalues -- 0.82527 0.82839 0.83474 0.83509 0.85002 Beta virt. eigenvalues -- 0.85271 0.85928 0.87353 0.87913 0.88147 Beta virt. eigenvalues -- 0.88746 0.89225 0.89598 0.90523 0.90847 Beta virt. eigenvalues -- 0.91177 0.91941 0.92916 0.93180 0.94333 Beta virt. eigenvalues -- 0.94796 0.95178 0.96003 0.96397 0.97323 Beta virt. eigenvalues -- 0.97806 0.98384 0.98937 0.99314 1.00708 Beta virt. eigenvalues -- 1.01538 1.01749 1.02353 1.02669 1.02862 Beta virt. eigenvalues -- 1.04127 1.04888 1.05908 1.06254 1.06773 Beta virt. eigenvalues -- 1.07097 1.07521 1.07976 1.08787 1.09692 Beta virt. eigenvalues -- 1.09995 1.10705 1.12408 1.12706 1.13172 Beta virt. eigenvalues -- 1.14201 1.15187 1.15839 1.16587 1.17348 Beta virt. eigenvalues -- 1.17567 1.18959 1.19397 1.20342 1.20895 Beta virt. eigenvalues -- 1.21773 1.22457 1.23215 1.23978 1.24408 Beta virt. eigenvalues -- 1.25460 1.25707 1.27919 1.28436 1.29041 Beta virt. eigenvalues -- 1.29154 1.30526 1.31094 1.32377 1.32762 Beta virt. eigenvalues -- 1.33467 1.34167 1.35089 1.35575 1.36166 Beta virt. eigenvalues -- 1.37386 1.38360 1.39730 1.40655 1.40761 Beta virt. eigenvalues -- 1.41784 1.42282 1.44156 1.44624 1.45635 Beta virt. eigenvalues -- 1.45770 1.46939 1.47800 1.49094 1.49248 Beta virt. eigenvalues -- 1.50369 1.51372 1.52203 1.53492 1.53925 Beta virt. eigenvalues -- 1.54996 1.55450 1.56759 1.57453 1.58085 Beta virt. eigenvalues -- 1.58454 1.58785 1.59166 1.60002 1.60675 Beta virt. eigenvalues -- 1.61661 1.62255 1.62821 1.63088 1.64143 Beta virt. eigenvalues -- 1.65274 1.65984 1.66741 1.66955 1.67849 Beta virt. eigenvalues -- 1.69161 1.69581 1.70206 1.72068 1.72344 Beta virt. eigenvalues -- 1.72970 1.73528 1.73632 1.74359 1.75347 Beta virt. eigenvalues -- 1.76247 1.77326 1.78467 1.79009 1.79367 Beta virt. eigenvalues -- 1.80419 1.81318 1.81379 1.82436 1.83233 Beta virt. eigenvalues -- 1.85493 1.86102 1.86554 1.87368 1.88804 Beta virt. eigenvalues -- 1.89201 1.90481 1.90984 1.92256 1.92732 Beta virt. eigenvalues -- 1.93092 1.93629 1.95151 1.97755 1.99019 Beta virt. eigenvalues -- 1.99776 2.00059 2.01218 2.02525 2.03269 Beta virt. eigenvalues -- 2.03943 2.05798 2.07181 2.07597 2.08957 Beta virt. eigenvalues -- 2.09937 2.10895 2.11333 2.11874 2.12133 Beta virt. eigenvalues -- 2.13880 2.14494 2.16235 2.16732 2.17159 Beta virt. eigenvalues -- 2.17753 2.18671 2.20013 2.21273 2.22276 Beta virt. eigenvalues -- 2.23201 2.24689 2.25858 2.26539 2.27978 Beta virt. eigenvalues -- 2.28889 2.29718 2.32054 2.33432 2.33937 Beta virt. eigenvalues -- 2.35545 2.36560 2.37586 2.38675 2.40755 Beta virt. eigenvalues -- 2.40969 2.41329 2.42469 2.44993 2.45976 Beta virt. eigenvalues -- 2.46203 2.47153 2.48143 2.50307 2.53744 Beta virt. eigenvalues -- 2.54641 2.56263 2.58140 2.59286 2.61951 Beta virt. eigenvalues -- 2.63450 2.66713 2.68261 2.69173 2.71469 Beta virt. eigenvalues -- 2.73219 2.75370 2.75974 2.77395 2.78996 Beta virt. eigenvalues -- 2.80558 2.81581 2.82654 2.85588 2.86793 Beta virt. eigenvalues -- 2.88124 2.89755 2.92574 2.93443 2.96729 Beta virt. eigenvalues -- 3.00236 3.01052 3.01977 3.03770 3.07034 Beta virt. eigenvalues -- 3.08162 3.11947 3.13170 3.14836 3.17565 Beta virt. eigenvalues -- 3.20155 3.20353 3.23043 3.25474 3.26538 Beta virt. eigenvalues -- 3.28419 3.29422 3.30176 3.31026 3.33614 Beta virt. eigenvalues -- 3.34090 3.36801 3.37823 3.38854 3.40202 Beta virt. eigenvalues -- 3.42387 3.43574 3.45255 3.45310 3.47525 Beta virt. eigenvalues -- 3.48301 3.48947 3.50582 3.51561 3.52421 Beta virt. eigenvalues -- 3.53806 3.55851 3.56625 3.58544 3.60537 Beta virt. eigenvalues -- 3.61259 3.62524 3.63513 3.65493 3.66275 Beta virt. eigenvalues -- 3.66877 3.68236 3.69427 3.71166 3.71256 Beta virt. eigenvalues -- 3.72879 3.72990 3.74797 3.76043 3.76680 Beta virt. eigenvalues -- 3.77894 3.80900 3.81838 3.82669 3.83440 Beta virt. eigenvalues -- 3.85984 3.88083 3.89711 3.90318 3.91388 Beta virt. eigenvalues -- 3.92531 3.93622 3.94395 3.96507 3.97609 Beta virt. eigenvalues -- 3.99330 4.00889 4.02219 4.03017 4.04292 Beta virt. eigenvalues -- 4.05199 4.06296 4.07848 4.08658 4.09300 Beta virt. eigenvalues -- 4.10881 4.12941 4.14385 4.15342 4.16161 Beta virt. eigenvalues -- 4.18114 4.18800 4.19878 4.22401 4.24300 Beta virt. eigenvalues -- 4.24800 4.26934 4.29522 4.30931 4.31971 Beta virt. eigenvalues -- 4.33677 4.35954 4.37466 4.38016 4.40957 Beta virt. eigenvalues -- 4.41628 4.42860 4.43673 4.45798 4.47864 Beta virt. eigenvalues -- 4.48032 4.49620 4.51187 4.51910 4.55131 Beta virt. eigenvalues -- 4.55809 4.56878 4.58237 4.59870 4.60555 Beta virt. eigenvalues -- 4.62169 4.63902 4.64684 4.65541 4.68387 Beta virt. eigenvalues -- 4.68825 4.70667 4.73208 4.75254 4.76271 Beta virt. eigenvalues -- 4.78806 4.79396 4.80005 4.83675 4.84893 Beta virt. eigenvalues -- 4.86861 4.87227 4.90565 4.92806 4.94901 Beta virt. eigenvalues -- 4.95378 4.96498 4.97796 5.00094 5.01326 Beta virt. eigenvalues -- 5.02508 5.04106 5.06200 5.08383 5.09101 Beta virt. eigenvalues -- 5.11026 5.12445 5.14566 5.15244 5.18549 Beta virt. eigenvalues -- 5.19091 5.19457 5.21264 5.22423 5.23232 Beta virt. eigenvalues -- 5.24247 5.26743 5.29644 5.31826 5.32388 Beta virt. eigenvalues -- 5.34017 5.36058 5.39524 5.42299 5.43045 Beta virt. eigenvalues -- 5.44836 5.48592 5.52030 5.53863 5.54205 Beta virt. eigenvalues -- 5.55203 5.58583 5.61528 5.63394 5.64811 Beta virt. eigenvalues -- 5.66463 5.73484 5.78857 5.81750 5.84468 Beta virt. eigenvalues -- 5.85489 5.88264 5.90018 5.92288 5.93301 Beta virt. eigenvalues -- 5.96514 5.98692 6.00639 6.03960 6.05691 Beta virt. eigenvalues -- 6.07853 6.17884 6.22949 6.24107 6.27978 Beta virt. eigenvalues -- 6.28746 6.30484 6.33643 6.34432 6.39744 Beta virt. eigenvalues -- 6.42362 6.43462 6.48578 6.51735 6.53086 Beta virt. eigenvalues -- 6.53762 6.55359 6.58683 6.60514 6.61606 Beta virt. eigenvalues -- 6.65648 6.66824 6.69958 6.71596 6.72807 Beta virt. eigenvalues -- 6.76709 6.80093 6.81680 6.83027 6.85183 Beta virt. eigenvalues -- 6.88194 6.91006 6.95097 6.97002 6.98867 Beta virt. eigenvalues -- 7.00393 7.02721 7.06845 7.11212 7.13800 Beta virt. eigenvalues -- 7.15519 7.18333 7.21079 7.23335 7.28407 Beta virt. eigenvalues -- 7.32067 7.36398 7.48533 7.50099 7.52277 Beta virt. eigenvalues -- 7.69741 7.80024 7.83996 7.94077 8.11624 Beta virt. eigenvalues -- 8.30165 8.31811 13.31579 14.83153 14.92160 Beta virt. eigenvalues -- 15.40063 17.17080 17.34621 17.42970 18.05200 Beta virt. eigenvalues -- 19.04474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.410861 0.420205 -0.000713 -0.013904 -0.016355 0.009063 2 C 0.420205 6.412198 0.392526 0.450688 -0.353123 -0.151456 3 H -0.000713 0.392526 0.396920 -0.015038 -0.048100 0.016030 4 H -0.013904 0.450688 -0.015038 0.403576 -0.023006 -0.040810 5 C -0.016355 -0.353123 -0.048100 -0.023006 5.945061 0.142316 6 H 0.009063 -0.151456 0.016030 -0.040810 0.142316 0.813475 7 C 0.016378 0.123990 -0.026506 0.002134 -0.103229 -0.088275 8 H 0.003799 -0.033439 -0.025989 -0.001040 -0.004556 -0.009514 9 H -0.039117 -0.063808 -0.001954 0.005401 -0.013032 -0.005573 10 C -0.010641 0.027572 0.012291 0.005904 0.011415 0.000427 11 H -0.000576 0.006450 0.001758 -0.000008 0.019504 -0.006666 12 C 0.002066 -0.007451 -0.003322 -0.000518 -0.008653 -0.026383 13 H 0.000195 0.005129 -0.000218 0.000255 0.004767 -0.009312 14 H 0.000191 -0.004454 -0.001132 -0.000275 0.004832 -0.029025 15 H -0.000027 -0.001021 -0.000001 0.000006 -0.007857 0.003267 16 O -0.009656 0.050848 0.004978 0.000354 -0.257972 0.002514 17 O -0.004710 -0.014213 0.016854 0.000854 -0.070409 -0.001673 18 H 0.001115 -0.003449 0.003541 -0.004646 -0.001772 0.008239 19 O 0.000138 -0.001633 -0.000214 -0.000262 -0.002919 0.003753 20 O 0.000991 0.002151 0.000104 0.000034 -0.015528 0.000049 7 8 9 10 11 12 1 H 0.016378 0.003799 -0.039117 -0.010641 -0.000576 0.002066 2 C 0.123990 -0.033439 -0.063808 0.027572 0.006450 -0.007451 3 H -0.026506 -0.025989 -0.001954 0.012291 0.001758 -0.003322 4 H 0.002134 -0.001040 0.005401 0.005904 -0.000008 -0.000518 5 C -0.103229 -0.004556 -0.013032 0.011415 0.019504 -0.008653 6 H -0.088275 -0.009514 -0.005573 0.000427 -0.006666 -0.026383 7 C 6.160158 0.533713 -0.062867 -0.137264 -0.082389 0.114784 8 H 0.533713 0.624025 -0.170916 -0.135712 -0.019475 0.048832 9 H -0.062867 -0.170916 1.118068 -0.085998 0.002562 -0.086444 10 C -0.137264 -0.135712 -0.085998 5.992248 0.325526 -0.233655 11 H -0.082389 -0.019475 0.002562 0.325526 0.581807 -0.095844 12 C 0.114784 0.048832 -0.086444 -0.233655 -0.095844 6.084897 13 H -0.009504 0.005696 -0.039906 -0.020283 -0.004001 0.397689 14 H 0.010370 0.004917 0.014336 0.000299 0.010528 0.325796 15 H 0.016370 0.002854 -0.008821 -0.061197 -0.048055 0.490069 16 O 0.013930 0.017424 -0.004199 -0.041251 0.001937 0.025504 17 O -0.095185 -0.039444 0.036834 0.050682 -0.005308 -0.010084 18 H 0.026804 0.004925 -0.002415 -0.008444 -0.000249 0.000326 19 O 0.045740 -0.004934 0.007546 -0.085167 -0.075091 0.036317 20 O 0.039436 0.002482 -0.029272 -0.091698 0.040698 -0.006091 13 14 15 16 17 18 1 H 0.000195 0.000191 -0.000027 -0.009656 -0.004710 0.001115 2 C 0.005129 -0.004454 -0.001021 0.050848 -0.014213 -0.003449 3 H -0.000218 -0.001132 -0.000001 0.004978 0.016854 0.003541 4 H 0.000255 -0.000275 0.000006 0.000354 0.000854 -0.004646 5 C 0.004767 0.004832 -0.007857 -0.257972 -0.070409 -0.001772 6 H -0.009312 -0.029025 0.003267 0.002514 -0.001673 0.008239 7 C -0.009504 0.010370 0.016370 0.013930 -0.095185 0.026804 8 H 0.005696 0.004917 0.002854 0.017424 -0.039444 0.004925 9 H -0.039906 0.014336 -0.008821 -0.004199 0.036834 -0.002415 10 C -0.020283 0.000299 -0.061197 -0.041251 0.050682 -0.008444 11 H -0.004001 0.010528 -0.048055 0.001937 -0.005308 -0.000249 12 C 0.397689 0.325796 0.490069 0.025504 -0.010084 0.000326 13 H 0.418009 -0.026848 -0.000018 0.001028 -0.001098 -0.000050 14 H -0.026848 0.375403 -0.017015 0.011193 0.003165 -0.000258 15 H -0.000018 -0.017015 0.440151 0.001519 -0.000626 -0.000033 16 O 0.001028 0.011193 0.001519 8.820433 -0.108887 0.003782 17 O -0.001098 0.003165 -0.000626 -0.108887 8.395716 0.139550 18 H -0.000050 -0.000258 -0.000033 0.003782 0.139550 0.685400 19 O 0.009628 -0.006996 0.036139 0.000277 0.002008 -0.000101 20 O -0.002466 -0.000866 -0.004383 0.001563 -0.004564 0.000095 19 20 1 H 0.000138 0.000991 2 C -0.001633 0.002151 3 H -0.000214 0.000104 4 H -0.000262 0.000034 5 C -0.002919 -0.015528 6 H 0.003753 0.000049 7 C 0.045740 0.039436 8 H -0.004934 0.002482 9 H 0.007546 -0.029272 10 C -0.085167 -0.091698 11 H -0.075091 0.040698 12 C 0.036317 -0.006091 13 H 0.009628 -0.002466 14 H -0.006996 -0.000866 15 H 0.036139 -0.004383 16 O 0.000277 0.001563 17 O 0.002008 -0.004564 18 H -0.000101 0.000095 19 O 8.541274 -0.233667 20 O -0.233667 8.668746 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005682 0.001222 0.000652 -0.002852 0.003086 0.003154 2 C 0.001222 0.001501 0.000006 -0.000435 -0.001904 0.001027 3 H 0.000652 0.000006 -0.000571 -0.000254 0.001507 0.000217 4 H -0.002852 -0.000435 -0.000254 0.002842 -0.002307 -0.001555 5 C 0.003086 -0.001904 0.001507 -0.002307 -0.007883 0.000158 6 H 0.003154 0.001027 0.000217 -0.001555 0.000158 0.016134 7 C -0.002333 0.010535 0.000219 0.003001 0.007889 -0.002211 8 H -0.003079 -0.004838 -0.001261 0.000942 0.003456 -0.004866 9 H -0.005816 -0.005636 -0.000930 0.001325 -0.002767 -0.008433 10 C 0.000699 -0.001094 -0.000013 -0.000334 -0.001123 0.002612 11 H 0.000156 0.000035 0.000155 -0.000160 -0.002025 0.000528 12 C -0.000672 0.000083 -0.000002 0.000249 -0.000136 -0.002737 13 H 0.000080 -0.000135 0.000047 -0.000084 -0.000066 -0.000595 14 H -0.000341 -0.000521 -0.000125 0.000181 0.001246 -0.003115 15 H 0.000021 0.000177 0.000005 0.000015 0.000418 0.000640 16 O -0.000190 -0.000143 0.000083 0.000095 -0.000340 -0.000922 17 O 0.000219 0.000303 0.000111 -0.000049 -0.001089 0.000735 18 H -0.000050 -0.000009 -0.000061 0.000052 0.000320 -0.000057 19 O -0.000451 -0.001019 -0.000237 0.000098 0.001253 -0.000336 20 O 0.000243 0.001425 0.000184 0.000011 -0.000389 0.000154 7 8 9 10 11 12 1 H -0.002333 -0.003079 -0.005816 0.000699 0.000156 -0.000672 2 C 0.010535 -0.004838 -0.005636 -0.001094 0.000035 0.000083 3 H 0.000219 -0.001261 -0.000930 -0.000013 0.000155 -0.000002 4 H 0.003001 0.000942 0.001325 -0.000334 -0.000160 0.000249 5 C 0.007889 0.003456 -0.002767 -0.001123 -0.002025 -0.000136 6 H -0.002211 -0.004866 -0.008433 0.002612 0.000528 -0.002737 7 C 0.066659 -0.029304 -0.048213 0.014627 -0.001270 -0.001333 8 H -0.029304 0.016582 0.018636 0.000471 0.001135 0.001203 9 H -0.048213 0.018636 0.055378 -0.011714 0.000032 -0.000823 10 C 0.014627 0.000471 -0.011714 -0.009867 0.010138 -0.008095 11 H -0.001270 0.001135 0.000032 0.010138 0.002483 -0.003490 12 C -0.001333 0.001203 -0.000823 -0.008095 -0.003490 0.013494 13 H 0.001144 0.000185 0.000080 0.000663 0.000579 0.000761 14 H -0.005740 0.001124 0.004009 0.005200 0.000347 -0.003722 15 H 0.003265 -0.000431 -0.001878 -0.009792 -0.000039 0.004520 16 O 0.000101 0.000392 -0.000160 0.000356 -0.000441 0.000587 17 O 0.001051 -0.000328 -0.000372 -0.000061 0.000139 -0.000481 18 H -0.000512 0.000064 0.000089 0.000105 0.000017 0.000001 19 O -0.014820 0.003857 0.025467 -0.030485 -0.004912 0.008423 20 O 0.009169 -0.006042 -0.013919 0.021527 -0.003229 -0.002470 13 14 15 16 17 18 1 H 0.000080 -0.000341 0.000021 -0.000190 0.000219 -0.000050 2 C -0.000135 -0.000521 0.000177 -0.000143 0.000303 -0.000009 3 H 0.000047 -0.000125 0.000005 0.000083 0.000111 -0.000061 4 H -0.000084 0.000181 0.000015 0.000095 -0.000049 0.000052 5 C -0.000066 0.001246 0.000418 -0.000340 -0.001089 0.000320 6 H -0.000595 -0.003115 0.000640 -0.000922 0.000735 -0.000057 7 C 0.001144 -0.005740 0.003265 0.000101 0.001051 -0.000512 8 H 0.000185 0.001124 -0.000431 0.000392 -0.000328 0.000064 9 H 0.000080 0.004009 -0.001878 -0.000160 -0.000372 0.000089 10 C 0.000663 0.005200 -0.009792 0.000356 -0.000061 0.000105 11 H 0.000579 0.000347 -0.000039 -0.000441 0.000139 0.000017 12 C 0.000761 -0.003722 0.004520 0.000587 -0.000481 0.000001 13 H -0.003499 0.003780 -0.002970 0.000115 0.000007 -0.000004 14 H 0.003780 0.000213 -0.002088 0.000093 -0.000167 0.000029 15 H -0.002970 -0.002088 0.005361 0.000017 0.000031 -0.000008 16 O 0.000115 0.000093 0.000017 0.000703 -0.000635 0.000142 17 O 0.000007 -0.000167 0.000031 -0.000635 0.000443 -0.000056 18 H -0.000004 0.000029 -0.000008 0.000142 -0.000056 -0.000009 19 O -0.000971 -0.001211 0.003695 0.000076 -0.000166 0.000003 20 O -0.000032 0.000346 -0.000375 -0.000024 0.000330 -0.000028 19 20 1 H -0.000451 0.000243 2 C -0.001019 0.001425 3 H -0.000237 0.000184 4 H 0.000098 0.000011 5 C 0.001253 -0.000389 6 H -0.000336 0.000154 7 C -0.014820 0.009169 8 H 0.003857 -0.006042 9 H 0.025467 -0.013919 10 C -0.030485 0.021527 11 H -0.004912 -0.003229 12 C 0.008423 -0.002470 13 H -0.000971 -0.000032 14 H -0.001211 0.000346 15 H 0.003695 -0.000375 16 O 0.000076 -0.000024 17 O -0.000166 0.000330 18 H 0.000003 -0.000028 19 O 0.450423 -0.154857 20 O -0.154857 0.861141 Mulliken charges and spin densities: 1 2 1 H 0.230696 -0.000568 2 C -1.257712 0.000579 3 H 0.278186 -0.000269 4 H 0.230299 0.000781 5 C 0.798614 -0.000696 6 H 0.369554 0.000534 7 C -0.498591 0.011924 8 H 0.196351 -0.002100 9 H 0.429578 0.004356 10 C 0.484945 -0.016180 11 H 0.346890 0.000178 12 C -1.047836 0.005362 13 H 0.271307 -0.000913 14 H 0.325838 -0.000461 15 H 0.158676 0.000581 16 O -0.535321 -0.000096 17 O -0.289463 -0.000035 18 H 0.147641 0.000028 19 O -0.271837 0.283830 20 O -0.367815 0.713165 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.518530 0.000523 5 C 1.168168 -0.000163 7 C 0.127337 0.014180 10 C 0.831835 -0.016002 12 C -0.292016 0.004568 16 O -0.535321 -0.000096 17 O -0.141822 -0.000006 19 O -0.271837 0.283830 20 O -0.367815 0.713165 Electronic spatial extent (au): = 1469.0786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3406 Y= 2.1045 Z= 0.2552 Tot= 3.9565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1226 YY= -54.4795 ZZ= -53.7983 XY= 6.8006 XZ= -2.2967 YZ= 1.8008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3225 YY= 0.3206 ZZ= 1.0019 XY= 6.8006 XZ= -2.2967 YZ= 1.8008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2011 YYY= -5.8299 ZZZ= -4.6461 XYY= -9.1512 XXY= -2.3977 XXZ= -15.8788 XZZ= -0.2887 YZZ= -4.4599 YYZ= -4.3531 XYZ= -4.8172 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1131.8036 YYYY= -382.7996 ZZZZ= -298.1352 XXXY= 56.0045 XXXZ= 27.5268 YYYX= 12.1197 YYYZ= 6.9911 ZZZX= 22.2691 ZZZY= 10.4525 XXYY= -246.0320 XXZZ= -225.5735 YYZZ= -109.0223 XXYZ= 24.7902 YYXZ= 12.3905 ZZXY= 9.1814 N-N= 4.948029878783D+02 E-N=-2.156509297992D+03 KE= 4.946849700920D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.05894 -0.02103 -0.01966 2 C(13) 0.00101 1.13384 0.40458 0.37821 3 H(1) -0.00001 -0.05180 -0.01848 -0.01728 4 H(1) 0.00008 0.35381 0.12625 0.11802 5 C(13) -0.00036 -0.40379 -0.14408 -0.13469 6 H(1) 0.00013 0.56433 0.20137 0.18824 7 C(13) 0.00444 4.99195 1.78125 1.66514 8 H(1) -0.00020 -0.90435 -0.32269 -0.30166 9 H(1) -0.00016 -0.70852 -0.25282 -0.23634 10 C(13) -0.00979 -11.01062 -3.92886 -3.67275 11 H(1) 0.00265 11.85818 4.23129 3.95546 12 C(13) 0.00049 0.54790 0.19550 0.18276 13 H(1) -0.00011 -0.48261 -0.17221 -0.16098 14 H(1) -0.00033 -1.49651 -0.53399 -0.49918 15 H(1) -0.00010 -0.42541 -0.15180 -0.14190 16 O(17) 0.00001 -0.00369 -0.00132 -0.00123 17 O(17) 0.00002 -0.01209 -0.00431 -0.00403 18 H(1) 0.00000 -0.00304 -0.00108 -0.00101 19 O(17) 0.04033 -24.44706 -8.72332 -8.15466 20 O(17) 0.03809 -23.09115 -8.23949 -7.70238 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001230 -0.000742 -0.000488 2 Atom 0.002485 -0.001465 -0.001021 3 Atom 0.002033 -0.000980 -0.001053 4 Atom 0.001193 -0.000548 -0.000645 5 Atom 0.003978 -0.001512 -0.002466 6 Atom 0.001470 0.000058 -0.001528 7 Atom 0.015513 -0.007302 -0.008211 8 Atom 0.013154 -0.005227 -0.007927 9 Atom 0.002720 -0.001969 -0.000751 10 Atom 0.007325 0.000033 -0.007358 11 Atom 0.004175 -0.005685 0.001510 12 Atom -0.003201 0.007236 -0.004035 13 Atom -0.003089 0.006842 -0.003753 14 Atom -0.000703 0.001776 -0.001072 15 Atom -0.004624 0.005361 -0.000737 16 Atom 0.002660 -0.001421 -0.001239 17 Atom 0.002771 -0.001757 -0.001013 18 Atom 0.001524 -0.000902 -0.000622 19 Atom -0.359869 -0.847558 1.207427 20 Atom -0.691684 -1.536641 2.228324 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000790 -0.000970 0.000372 2 Atom -0.000545 -0.001428 0.000031 3 Atom -0.000028 -0.000694 -0.000053 4 Atom -0.000522 -0.000141 0.000010 5 Atom -0.001657 0.000108 0.000050 6 Atom -0.002181 0.000229 -0.000211 7 Atom 0.004792 -0.013415 -0.006272 8 Atom -0.002067 -0.004564 -0.000007 9 Atom -0.005232 -0.005159 0.003734 10 Atom -0.009186 0.005282 -0.005701 11 Atom -0.005284 0.013150 -0.005714 12 Atom -0.006116 0.001651 -0.003362 13 Atom -0.003038 0.000041 -0.000492 14 Atom -0.002702 0.001402 -0.002146 15 Atom -0.000720 0.000320 -0.006312 16 Atom -0.001386 0.001094 -0.000309 17 Atom 0.000329 0.001572 0.000057 18 Atom 0.000180 0.000877 0.000078 19 Atom -0.033246 -0.890944 0.010959 20 Atom -0.010380 -1.738753 0.035499 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.548 -0.196 -0.183 0.2232 0.9426 -0.2484 1 H(1) Bbb -0.0009 -0.492 -0.176 -0.164 0.4460 0.1278 0.8859 Bcc 0.0019 1.040 0.371 0.347 0.8668 -0.3085 -0.3918 Baa -0.0017 -0.225 -0.080 -0.075 0.3122 0.6985 0.6439 2 C(13) Bbb -0.0014 -0.184 -0.066 -0.062 -0.1559 0.7063 -0.6906 Bcc 0.0031 0.410 0.146 0.137 0.9371 -0.1153 -0.3294 Baa -0.0012 -0.649 -0.231 -0.216 0.2049 0.2368 0.9497 3 H(1) Bbb -0.0010 -0.515 -0.184 -0.172 -0.0448 0.9715 -0.2326 Bcc 0.0022 1.164 0.415 0.388 0.9778 -0.0051 -0.2097 Baa -0.0007 -0.377 -0.135 -0.126 0.2665 0.8443 0.4650 4 H(1) Bbb -0.0006 -0.341 -0.122 -0.114 -0.0646 -0.4657 0.8826 Bcc 0.0013 0.719 0.256 0.240 0.9617 -0.2652 -0.0695 Baa -0.0025 -0.333 -0.119 -0.111 -0.0529 -0.1414 0.9885 5 C(13) Bbb -0.0020 -0.263 -0.094 -0.088 0.2631 0.9530 0.1504 Bcc 0.0044 0.596 0.213 0.199 0.9633 -0.2681 0.0132 Baa -0.0016 -0.841 -0.300 -0.281 0.3102 0.5169 0.7979 6 H(1) Bbb -0.0015 -0.801 -0.286 -0.267 0.5032 0.6228 -0.5991 Bcc 0.0031 1.642 0.586 0.548 0.8066 -0.5873 0.0670 Baa -0.0161 -2.163 -0.772 -0.722 0.2921 0.4438 0.8472 7 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 -0.3772 0.8675 -0.3243 Bcc 0.0232 3.108 1.109 1.037 0.8789 0.2249 -0.4208 Baa -0.0089 -4.761 -1.699 -1.588 0.2117 0.1201 0.9699 8 H(1) Bbb -0.0054 -2.873 -1.025 -0.958 0.0759 0.9874 -0.1389 Bcc 0.0143 7.635 2.724 2.547 0.9744 -0.1030 -0.2000 Baa -0.0054 -2.907 -1.037 -0.970 0.3977 0.8793 -0.2621 9 H(1) Bbb -0.0045 -2.379 -0.849 -0.793 0.5755 -0.0166 0.8176 Bcc 0.0099 5.285 1.886 1.763 0.7146 -0.4760 -0.5127 Baa -0.0105 -1.404 -0.501 -0.468 -0.0266 0.4590 0.8880 10 C(13) Bbb -0.0056 -0.747 -0.266 -0.249 0.6342 0.6945 -0.3399 Bcc 0.0160 2.151 0.767 0.717 0.7727 -0.5541 0.3096 Baa -0.0106 -5.634 -2.010 -1.879 -0.5908 0.2564 0.7650 11 H(1) Bbb -0.0080 -4.259 -1.520 -1.421 0.3984 0.9172 0.0003 Bcc 0.0185 9.893 3.530 3.300 0.7016 -0.3049 0.6440 Baa -0.0060 -0.809 -0.289 -0.270 0.9128 0.4004 -0.0804 12 C(13) Bbb -0.0050 -0.666 -0.238 -0.222 -0.0260 0.2535 0.9670 Bcc 0.0110 1.475 0.526 0.492 -0.4076 0.8806 -0.2418 Baa -0.0040 -2.127 -0.759 -0.709 0.8753 0.2640 0.4051 13 H(1) Bbb -0.0037 -1.991 -0.711 -0.664 -0.4008 -0.0726 0.9133 Bcc 0.0077 4.118 1.469 1.374 -0.2705 0.9618 -0.0422 Baa -0.0024 -1.301 -0.464 -0.434 0.8572 0.5086 -0.0805 14 H(1) Bbb -0.0022 -1.183 -0.422 -0.395 -0.1459 0.3899 0.9092 Bcc 0.0047 2.484 0.886 0.829 -0.4939 0.7676 -0.4084 Baa -0.0048 -2.558 -0.913 -0.853 0.6565 0.4312 0.6189 15 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.7523 -0.3137 -0.5794 Bcc 0.0094 4.997 1.783 1.667 -0.0557 0.8460 -0.5303 Baa -0.0018 0.134 0.048 0.045 0.3095 0.9480 -0.0744 16 O(17) Bbb -0.0015 0.110 0.039 0.037 -0.2060 0.1432 0.9680 Bcc 0.0034 -0.244 -0.087 -0.081 0.9283 -0.2843 0.2396 Baa -0.0018 0.130 0.046 0.043 -0.1473 0.9629 0.2261 17 O(17) Bbb -0.0016 0.113 0.040 0.038 -0.3113 -0.2621 0.9134 Bcc 0.0034 -0.243 -0.087 -0.081 0.9388 0.0641 0.3384 Baa -0.0009 -0.502 -0.179 -0.168 -0.2688 -0.4543 0.8493 18 H(1) Bbb -0.0009 -0.485 -0.173 -0.162 -0.2125 0.8880 0.4077 Bcc 0.0019 0.987 0.352 0.329 0.9395 0.0709 0.3352 Baa -0.8550 61.866 22.075 20.636 0.2491 0.9630 0.1025 19 O(17) Bbb -0.7556 54.672 19.508 18.237 0.8764 -0.2692 0.3993 Bcc 1.6106 -116.538 -41.584 -38.873 -0.4121 0.0096 0.9111 Baa -1.5378 111.275 39.706 37.117 -0.1369 0.9879 -0.0725 20 O(17) Bbb -1.5012 108.629 38.761 36.235 0.8960 0.1547 0.4162 Bcc 3.0390 -219.903 -78.467 -73.352 -0.4224 0.0080 0.9064 --------------------------------------------------------------------------------- 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 -0.000202790 -0.001487700 -0.003807109 2 6 0.000752476 0.000322711 -0.000567293 3 1 0.000762331 0.003503523 -0.000862102 4 1 0.003841480 -0.001351797 0.000936342 5 6 -0.000686008 -0.001942024 -0.004974191 6 1 0.000317356 -0.003252560 0.000977000 7 6 -0.000361977 0.000945957 -0.000861627 8 1 -0.000048772 0.003182853 -0.001033071 9 1 -0.000957935 -0.001446240 -0.003304028 10 6 0.004444425 -0.001921664 0.003395445 11 1 -0.000014177 0.002001925 0.002288401 12 6 -0.000517075 -0.000740311 0.000283494 13 1 -0.000938288 -0.002679081 -0.002740048 14 1 0.002487385 -0.001903822 0.002037493 15 1 -0.003352944 -0.000799166 0.002341815 16 8 0.002177714 -0.014415218 0.007356067 17 8 -0.010267477 0.015146328 -0.002360503 18 1 0.010701561 0.002250196 0.004231142 19 8 -0.005739832 -0.016488997 -0.002124584 20 8 -0.002397453 0.021075084 -0.001212643 ------------------------------------------------------------------- Cartesian Forces: Max 0.021075084 RMS 0.005344145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021183649 RMS 0.003940828 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 --- 0.00306 0.00363 0.00404 0.00463 0.00487 Eigenvalues --- 0.00625 0.01154 0.03395 0.03707 0.03757 Eigenvalues --- 0.04585 0.04805 0.05005 0.05584 0.05597 Eigenvalues --- 0.05684 0.05766 0.07706 0.08010 0.08556 Eigenvalues --- 0.12367 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16976 0.17572 Eigenvalues --- 0.19075 0.20478 0.21980 0.25000 0.25000 Eigenvalues --- 0.28988 0.29384 0.29669 0.30264 0.33846 Eigenvalues --- 0.33858 0.34072 0.34101 0.34164 0.34260 Eigenvalues --- 0.34260 0.34285 0.34296 0.34498 0.34524 Eigenvalues --- 0.36609 0.39494 0.52647 0.61342 RFO step: Lambda=-3.83319611D-03 EMin= 3.06089064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03949159 RMS(Int)= 0.00121583 Iteration 2 RMS(Cart)= 0.00112297 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07160 -0.00405 0.00000 -0.01174 -0.01174 2.05986 R2 2.06852 -0.00362 0.00000 -0.01044 -0.01044 2.05808 R3 2.07055 -0.00416 0.00000 -0.01203 -0.01203 2.05852 R4 2.88628 -0.00675 0.00000 -0.02246 -0.02246 2.86383 R5 2.07571 -0.00334 0.00000 -0.00975 -0.00975 2.06595 R6 2.90028 -0.00733 0.00000 -0.02496 -0.02496 2.87532 R7 2.72246 -0.01003 0.00000 -0.02515 -0.02515 2.69731 R8 2.06894 -0.00332 0.00000 -0.00959 -0.00959 2.05935 R9 2.07591 -0.00372 0.00000 -0.01085 -0.01085 2.06505 R10 2.89209 -0.00746 0.00000 -0.02505 -0.02505 2.86704 R11 2.06455 -0.00298 0.00000 -0.00854 -0.00854 2.05601 R12 2.87440 -0.00672 0.00000 -0.02193 -0.02193 2.85247 R13 2.79797 -0.00981 0.00000 -0.02813 -0.02813 2.76984 R14 2.07209 -0.00387 0.00000 -0.01124 -0.01124 2.06084 R15 2.06833 -0.00368 0.00000 -0.01060 -0.01060 2.05772 R16 2.06894 -0.00413 0.00000 -0.01193 -0.01193 2.05701 R17 2.76440 -0.01745 0.00000 -0.04718 -0.04718 2.71722 R18 1.83985 -0.01171 0.00000 -0.02208 -0.02208 1.81777 R19 2.49894 -0.02118 0.00000 -0.03432 -0.03432 2.46462 A1 1.88576 0.00064 0.00000 0.00311 0.00310 1.88886 A2 1.88839 0.00058 0.00000 0.00449 0.00449 1.89288 A3 1.92392 -0.00061 0.00000 -0.00364 -0.00364 1.92028 A4 1.90110 0.00057 0.00000 0.00331 0.00330 1.90440 A5 1.93621 -0.00083 0.00000 -0.00555 -0.00556 1.93065 A6 1.92724 -0.00028 0.00000 -0.00131 -0.00131 1.92593 A7 1.90755 0.00036 0.00000 0.00504 0.00505 1.91260 A8 1.96784 -0.00073 0.00000 -0.00742 -0.00746 1.96038 A9 1.95932 0.00009 0.00000 -0.00294 -0.00301 1.95631 A10 1.91626 0.00011 0.00000 0.00182 0.00184 1.91809 A11 1.74076 0.00037 0.00000 0.01018 0.01019 1.75095 A12 1.95830 -0.00004 0.00000 -0.00408 -0.00414 1.95416 A13 1.91224 0.00067 0.00000 0.00228 0.00227 1.91451 A14 1.88703 0.00054 0.00000 0.00065 0.00064 1.88767 A15 1.99518 -0.00237 0.00000 -0.01235 -0.01237 1.98281 A16 1.87500 -0.00015 0.00000 0.00546 0.00545 1.88045 A17 1.88839 0.00069 0.00000 0.00263 0.00262 1.89101 A18 1.90252 0.00072 0.00000 0.00236 0.00234 1.90486 A19 1.92868 0.00048 0.00000 -0.00010 -0.00013 1.92854 A20 2.01925 -0.00162 0.00000 -0.01049 -0.01051 2.00874 A21 1.88182 0.00006 0.00000 0.00033 0.00035 1.88217 A22 1.94532 0.00030 0.00000 -0.00028 -0.00033 1.94499 A23 1.84619 -0.00001 0.00000 0.00711 0.00710 1.85329 A24 1.83054 0.00094 0.00000 0.00545 0.00545 1.83599 A25 1.94353 -0.00075 0.00000 -0.00477 -0.00478 1.93875 A26 1.91766 -0.00071 0.00000 -0.00492 -0.00493 1.91273 A27 1.92829 -0.00039 0.00000 -0.00163 -0.00163 1.92666 A28 1.89689 0.00059 0.00000 0.00217 0.00215 1.89904 A29 1.89236 0.00074 0.00000 0.00561 0.00561 1.89797 A30 1.88374 0.00060 0.00000 0.00399 0.00398 1.88772 A31 1.89034 -0.00337 0.00000 -0.01326 -0.01326 1.87708 A32 1.74519 -0.00066 0.00000 -0.00400 -0.00400 1.74118 A33 1.96079 -0.00403 0.00000 -0.01589 -0.01589 1.94490 D1 -1.09168 0.00016 0.00000 0.00133 0.00134 -1.09034 D2 1.04463 0.00007 0.00000 0.00223 0.00222 1.04685 D3 -3.00615 -0.00053 0.00000 -0.01217 -0.01216 -3.01831 D4 3.10344 0.00028 0.00000 0.00337 0.00337 3.10681 D5 -1.04345 0.00019 0.00000 0.00427 0.00425 -1.03919 D6 1.18896 -0.00041 0.00000 -0.01013 -0.01012 1.17884 D7 0.99395 0.00031 0.00000 0.00376 0.00376 0.99771 D8 3.13025 0.00021 0.00000 0.00466 0.00464 3.13489 D9 -0.92053 -0.00038 0.00000 -0.00974 -0.00973 -0.93026 D10 0.91634 0.00003 0.00000 -0.00604 -0.00603 0.91031 D11 -1.12205 -0.00047 0.00000 -0.01417 -0.01416 -1.13621 D12 3.03895 -0.00022 0.00000 -0.00950 -0.00949 3.02946 D13 3.04775 0.00007 0.00000 -0.00336 -0.00336 3.04439 D14 1.00935 -0.00042 0.00000 -0.01150 -0.01149 0.99786 D15 -1.11282 -0.00018 0.00000 -0.00683 -0.00683 -1.11965 D16 -1.31661 0.00055 0.00000 0.00775 0.00773 -1.30887 D17 2.92818 0.00006 0.00000 -0.00039 -0.00040 2.92779 D18 0.80601 0.00030 0.00000 0.00428 0.00427 0.81027 D19 -1.18244 0.00047 0.00000 0.00475 0.00475 -1.17769 D20 3.08268 -0.00018 0.00000 -0.00536 -0.00536 3.07731 D21 1.05501 -0.00048 0.00000 -0.01134 -0.01133 1.04368 D22 -1.15906 0.00014 0.00000 -0.00549 -0.00549 -1.16455 D23 1.07207 -0.00038 0.00000 -0.01487 -0.01486 1.05721 D24 3.11417 -0.00014 0.00000 -0.01410 -0.01409 3.10008 D25 0.97661 -0.00009 0.00000 -0.00894 -0.00895 0.96767 D26 -3.07544 -0.00061 0.00000 -0.01832 -0.01832 -3.09376 D27 -1.03334 -0.00036 0.00000 -0.01755 -0.01755 -1.05089 D28 3.01049 0.00051 0.00000 0.00027 0.00027 3.01076 D29 -1.04157 -0.00002 0.00000 -0.00911 -0.00911 -1.05067 D30 1.00054 0.00023 0.00000 -0.00834 -0.00834 0.99220 D31 0.91378 -0.00004 0.00000 0.00104 0.00103 0.91481 D32 -1.18882 0.00018 0.00000 0.00469 0.00467 -1.18415 D33 3.01780 0.00013 0.00000 0.00386 0.00385 3.02165 D34 3.13661 -0.00049 0.00000 -0.00840 -0.00840 3.12822 D35 1.03402 -0.00027 0.00000 -0.00476 -0.00476 1.02926 D36 -1.04254 -0.00032 0.00000 -0.00559 -0.00558 -1.04813 D37 -1.15684 0.00015 0.00000 0.00278 0.00279 -1.15405 D38 3.02375 0.00037 0.00000 0.00643 0.00643 3.03018 D39 0.94719 0.00032 0.00000 0.00560 0.00560 0.95279 D40 1.27390 0.00046 0.00000 -0.01399 -0.01399 1.25991 D41 -0.78980 -0.00012 0.00000 -0.01771 -0.01770 -0.80750 D42 -2.84813 -0.00089 0.00000 -0.02310 -0.02312 -2.87125 D43 2.12566 -0.00102 0.00000 -0.12032 -0.12032 2.00534 Item Value Threshold Converged? Maximum Force 0.021184 0.000450 NO RMS Force 0.003941 0.000300 NO Maximum Displacement 0.230728 0.001800 NO RMS Displacement 0.039658 0.001200 NO Predicted change in Energy=-1.970438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.207596 0.617405 2.254385 2 6 0 -2.414273 0.192176 1.272226 3 1 0 -2.482791 -0.889689 1.377043 4 1 0 -3.371509 0.578134 0.923867 5 6 0 -1.311146 0.565581 0.302516 6 1 0 -1.280544 1.651845 0.182924 7 6 0 0.050193 0.055465 0.751593 8 1 0 -0.009523 -1.011561 0.964823 9 1 0 0.315802 0.566302 1.680390 10 6 0 1.149517 0.277490 -0.270173 11 1 0 0.973326 -0.327755 -1.156947 12 6 0 1.407513 1.720679 -0.629502 13 1 0 1.569959 2.324411 0.264042 14 1 0 0.552378 2.120253 -1.172448 15 1 0 2.283854 1.801162 -1.270149 16 8 0 -1.615168 0.169528 -1.034665 17 8 0 -1.607325 -1.267817 -1.073515 18 1 0 -2.534085 -1.430644 -1.273265 19 8 0 2.406155 -0.204415 0.310356 20 8 0 2.436089 -1.507034 0.367608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090032 0.000000 3 H 1.765444 1.089088 0.000000 4 H 1.768194 1.089320 1.774737 0.000000 5 C 2.148511 1.515473 2.155266 2.152053 0.000000 6 H 2.494081 2.145356 3.054621 2.464546 1.093255 7 C 2.769797 2.522567 2.774980 3.465676 1.521556 8 H 3.024571 2.706715 2.510345 3.719107 2.149476 9 H 2.588363 2.785656 3.169235 3.764138 2.132017 10 C 4.214160 3.884182 4.155633 4.685701 2.542800 11 H 4.759074 4.200838 4.322224 4.901838 2.854277 12 C 4.754264 4.534197 5.096538 5.153389 3.097420 13 H 4.598397 4.630007 5.290935 5.282325 3.375756 14 H 4.649645 4.300574 4.977139 4.708457 2.839938 15 H 5.830673 5.578970 6.080231 6.188105 4.113874 16 O 3.371856 2.441481 2.773274 2.662244 1.427355 17 O 3.871602 2.878410 2.629573 3.241823 2.311392 18 H 4.092116 3.021163 2.705438 3.092549 2.821982 19 O 5.073593 4.931431 5.050665 5.862609 3.796220 20 O 5.443986 5.218397 5.059195 6.195607 4.282726 6 7 8 9 10 6 H 0.000000 7 C 2.154686 0.000000 8 H 3.052964 1.089761 0.000000 9 H 2.443180 1.092780 1.762818 0.000000 10 C 2.828311 1.517172 2.128436 2.140838 0.000000 11 H 3.285422 2.154427 2.436286 3.046663 1.087995 12 C 2.808989 2.553953 3.466266 2.803573 1.509462 13 H 2.929896 2.774078 3.756936 2.582615 2.156860 14 H 2.327240 2.866613 3.833004 3.257211 2.136926 15 H 3.852097 3.481973 4.262170 3.755501 2.146684 16 O 1.947244 2.444822 2.823299 3.355235 2.870468 17 O 3.195285 2.798118 2.602587 3.827062 3.260906 18 H 3.632298 3.603757 3.399717 4.564398 4.182444 19 O 4.129612 2.410972 2.629699 2.615449 1.465738 20 O 4.881186 2.877733 2.565771 3.243106 2.290536 11 12 13 14 15 11 H 0.000000 12 C 2.159351 0.000000 13 H 3.067436 1.090551 0.000000 14 H 2.483985 1.088901 1.772190 0.000000 15 H 2.502516 1.088522 1.771208 1.763341 0.000000 16 O 2.638663 3.421523 4.058964 2.919344 4.233208 17 O 2.747806 4.268197 4.978785 4.019095 4.959695 18 H 3.678563 5.087383 5.771216 4.705878 5.801476 19 O 2.054554 2.363601 2.663894 3.322542 2.556422 20 O 2.419637 3.531335 3.929488 4.367763 3.694534 16 17 18 19 20 16 O 0.000000 17 O 1.437891 0.000000 18 H 1.860616 0.961923 0.000000 19 O 4.256754 4.376523 5.330804 0.000000 20 O 4.603250 4.299216 5.234590 1.304220 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 -2.207553 0.526394 2.278179 2 6 0 -2.413864 0.133211 1.282682 3 1 0 -2.477323 -0.951849 1.351457 4 1 0 -3.373387 0.526190 0.948765 5 6 0 -1.313977 0.543783 0.324383 6 1 0 -1.288476 1.633559 0.241043 7 6 0 0.050366 0.025205 0.754240 8 1 0 -0.004188 -1.048600 0.931850 9 1 0 0.315137 0.505995 1.699177 10 6 0 1.147051 0.286200 -0.261129 11 1 0 0.972191 -0.289937 -1.167342 12 6 0 1.397948 1.741733 -0.572494 13 1 0 1.559082 2.316070 0.340454 14 1 0 0.540155 2.155277 -1.100584 15 1 0 2.272899 1.847540 -1.211358 16 8 0 -1.618328 0.191153 -1.024826 17 8 0 -1.604049 -1.244046 -1.111604 18 1 0 -2.530379 -1.404357 -1.315343 19 8 0 2.406775 -0.209045 0.301200 20 8 0 2.442689 -1.512698 0.314931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3630747 0.9525196 0.8935609 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 501.0565441389 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 = 501.0441285428 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.017115 0.000648 -0.001728 Ang= -1.97 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) = -497.865502527 A.U. after 17 cycles NFock= 17 Conv=0.33D-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 -0.000243486 -0.000257315 -0.000000060 2 6 -0.000674549 0.000719196 0.000531056 3 1 0.000027175 0.000017815 0.000324134 4 1 -0.000290429 0.000014488 0.000285368 5 6 -0.000636394 0.001350438 -0.001984310 6 1 0.000030054 0.000043860 0.001065494 7 6 -0.000150395 0.000294216 0.000506310 8 1 -0.000141761 0.000296518 0.000231887 9 1 0.000214967 -0.000105088 -0.000009409 10 6 0.003659052 0.000493333 0.002031126 11 1 0.000142602 -0.000019393 -0.000173693 12 6 -0.000621561 0.000760694 -0.000843074 13 1 -0.000032537 0.000089963 0.000005494 14 1 0.000459825 0.000244195 -0.000129262 15 1 -0.000047553 0.000267353 -0.000039840 16 8 0.001872405 -0.005700453 0.002136415 17 8 -0.003084362 0.005669680 -0.002849933 18 1 0.000759988 -0.002437657 0.000081081 19 8 -0.002765881 -0.005247813 -0.001816836 20 8 0.001522839 0.003505970 0.000648053 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700453 RMS 0.001731045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007034201 RMS 0.001199106 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= -1.88D-03 DEPred=-1.97D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0397D-01 Trust test= 9.56D-01 RLast= 1.68D-01 DXMaxT set to 5.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00364 0.00404 0.00475 0.00488 Eigenvalues --- 0.00625 0.01154 0.03468 0.03809 0.03857 Eigenvalues --- 0.04566 0.04845 0.05062 0.05625 0.05638 Eigenvalues --- 0.05715 0.05806 0.07651 0.07904 0.08429 Eigenvalues --- 0.12277 0.15662 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16164 0.16879 0.17393 Eigenvalues --- 0.19031 0.20389 0.22100 0.23942 0.25076 Eigenvalues --- 0.29120 0.29529 0.30015 0.31159 0.33851 Eigenvalues --- 0.33892 0.34074 0.34122 0.34156 0.34251 Eigenvalues --- 0.34274 0.34284 0.34333 0.34499 0.35322 Eigenvalues --- 0.36210 0.41744 0.52611 0.58487 RFO step: Lambda=-5.77895779D-04 EMin= 3.05979400D-03 Quartic linear search produced a step of -0.03390. Iteration 1 RMS(Cart)= 0.01726622 RMS(Int)= 0.00021143 Iteration 2 RMS(Cart)= 0.00021407 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 -0.00015 0.00040 -0.00258 -0.00218 2.05768 R2 2.05808 0.00001 0.00035 -0.00189 -0.00154 2.05654 R3 2.05852 0.00017 0.00041 -0.00174 -0.00134 2.05718 R4 2.86383 0.00147 0.00076 0.00062 0.00139 2.86521 R5 2.06595 -0.00007 0.00033 -0.00201 -0.00168 2.06428 R6 2.87532 0.00193 0.00085 0.00180 0.00264 2.87797 R7 2.69731 0.00137 0.00085 -0.00129 -0.00043 2.69688 R8 2.05935 -0.00024 0.00033 -0.00244 -0.00211 2.05724 R9 2.06505 0.00000 0.00037 -0.00202 -0.00165 2.06341 R10 2.86704 0.00191 0.00085 0.00163 0.00248 2.86952 R11 2.05601 0.00013 0.00029 -0.00121 -0.00092 2.05509 R12 2.85247 0.00150 0.00074 0.00073 0.00148 2.85395 R13 2.76984 -0.00096 0.00095 -0.00786 -0.00691 2.76293 R14 2.06084 0.00005 0.00038 -0.00193 -0.00155 2.05929 R15 2.05772 -0.00021 0.00036 -0.00254 -0.00218 2.05555 R16 2.05701 0.00000 0.00040 -0.00219 -0.00178 2.05523 R17 2.71722 -0.00317 0.00160 -0.01704 -0.01545 2.70178 R18 1.81777 -0.00034 0.00075 -0.00468 -0.00393 1.81384 R19 2.46462 -0.00344 0.00116 -0.01173 -0.01056 2.45406 A1 1.88886 -0.00035 -0.00011 -0.00280 -0.00291 1.88595 A2 1.89288 -0.00035 -0.00015 -0.00105 -0.00120 1.89168 A3 1.92028 0.00028 0.00012 0.00046 0.00058 1.92086 A4 1.90440 -0.00018 -0.00011 0.00054 0.00042 1.90483 A5 1.93065 0.00012 0.00019 -0.00042 -0.00024 1.93041 A6 1.92593 0.00046 0.00004 0.00315 0.00319 1.92913 A7 1.91260 -0.00036 -0.00017 -0.00861 -0.00881 1.90379 A8 1.96038 0.00005 0.00025 -0.00026 -0.00006 1.96032 A9 1.95631 -0.00012 0.00010 0.00322 0.00331 1.95962 A10 1.91809 -0.00035 -0.00006 -0.00723 -0.00733 1.91076 A11 1.75095 0.00018 -0.00035 0.00522 0.00490 1.75585 A12 1.95416 0.00059 0.00014 0.00737 0.00751 1.96166 A13 1.91451 -0.00066 -0.00008 -0.00216 -0.00225 1.91226 A14 1.88767 -0.00034 -0.00002 -0.00052 -0.00054 1.88713 A15 1.98281 0.00179 0.00042 0.00667 0.00708 1.98990 A16 1.88045 0.00018 -0.00018 -0.00212 -0.00231 1.87814 A17 1.89101 -0.00033 -0.00009 0.00060 0.00051 1.89152 A18 1.90486 -0.00069 -0.00008 -0.00291 -0.00299 1.90187 A19 1.92854 0.00003 0.00000 -0.00207 -0.00207 1.92647 A20 2.00874 -0.00006 0.00036 -0.00037 -0.00004 2.00870 A21 1.88217 0.00023 -0.00001 0.00462 0.00459 1.88677 A22 1.94499 -0.00019 0.00001 -0.00420 -0.00419 1.94080 A23 1.85329 -0.00034 -0.00024 -0.00342 -0.00365 1.84964 A24 1.83599 0.00034 -0.00018 0.00598 0.00579 1.84177 A25 1.93875 -0.00005 0.00016 -0.00110 -0.00094 1.93782 A26 1.91273 0.00057 0.00017 0.00265 0.00281 1.91554 A27 1.92666 0.00026 0.00006 0.00103 0.00108 1.92774 A28 1.89904 -0.00021 -0.00007 -0.00040 -0.00047 1.89857 A29 1.89797 -0.00015 -0.00019 -0.00015 -0.00034 1.89764 A30 1.88772 -0.00044 -0.00014 -0.00210 -0.00224 1.88548 A31 1.87708 0.00703 0.00045 0.02465 0.02510 1.90218 A32 1.74118 0.00460 0.00014 0.02694 0.02707 1.76825 A33 1.94490 0.00441 0.00054 0.01406 0.01460 1.95950 D1 -1.09034 0.00015 -0.00005 0.00713 0.00707 -1.08327 D2 1.04685 -0.00053 -0.00008 -0.00843 -0.00849 1.03836 D3 -3.01831 0.00021 0.00041 0.00401 0.00443 -3.01388 D4 3.10681 0.00033 -0.00011 0.01058 0.01046 3.11727 D5 -1.03919 -0.00035 -0.00014 -0.00497 -0.00510 -1.04430 D6 1.17884 0.00039 0.00034 0.00747 0.00782 1.18666 D7 0.99771 0.00018 -0.00013 0.00811 0.00797 1.00568 D8 3.13489 -0.00050 -0.00016 -0.00745 -0.00759 3.12730 D9 -0.93026 0.00024 0.00033 0.00499 0.00533 -0.92493 D10 0.91031 0.00009 0.00020 -0.00368 -0.00347 0.90684 D11 -1.13621 0.00044 0.00048 0.00036 0.00083 -1.13538 D12 3.02946 0.00040 0.00032 0.00009 0.00041 3.02987 D13 3.04439 -0.00059 0.00011 -0.02004 -0.01991 3.02447 D14 0.99786 -0.00024 0.00039 -0.01601 -0.01561 0.98225 D15 -1.11965 -0.00028 0.00023 -0.01628 -0.01603 -1.13568 D16 -1.30887 -0.00026 -0.00026 -0.01389 -0.01416 -1.32303 D17 2.92779 0.00009 0.00001 -0.00985 -0.00985 2.91794 D18 0.81027 0.00005 -0.00014 -0.01012 -0.01028 0.80000 D19 -1.17769 -0.00021 -0.00016 -0.00070 -0.00087 -1.17856 D20 3.07731 0.00016 0.00018 0.00510 0.00529 3.08260 D21 1.04368 0.00023 0.00038 0.00761 0.00800 1.05168 D22 -1.16455 0.00006 0.00019 -0.00147 -0.00129 -1.16584 D23 1.05721 -0.00023 0.00050 -0.00939 -0.00889 1.04832 D24 3.10008 0.00032 0.00048 0.00110 0.00157 3.10165 D25 0.96767 0.00016 0.00030 0.00064 0.00095 0.96861 D26 -3.09376 -0.00013 0.00062 -0.00727 -0.00665 -3.10041 D27 -1.05089 0.00042 0.00059 0.00321 0.00381 -1.04708 D28 3.01076 -0.00019 -0.00001 -0.00315 -0.00316 3.00760 D29 -1.05067 -0.00048 0.00031 -0.01107 -0.01076 -1.06143 D30 0.99220 0.00006 0.00028 -0.00058 -0.00029 0.99191 D31 0.91481 0.00021 -0.00004 -0.00347 -0.00350 0.91131 D32 -1.18415 0.00013 -0.00016 -0.00400 -0.00416 -1.18831 D33 3.02165 0.00016 -0.00013 -0.00369 -0.00382 3.01783 D34 3.12822 0.00003 0.00028 -0.01035 -0.01006 3.11816 D35 1.02926 -0.00005 0.00016 -0.01089 -0.01072 1.01854 D36 -1.04813 -0.00002 0.00019 -0.01058 -0.01038 -1.05851 D37 -1.15405 -0.00027 -0.00009 -0.01306 -0.01316 -1.16721 D38 3.03018 -0.00035 -0.00022 -0.01360 -0.01382 3.01636 D39 0.95279 -0.00032 -0.00019 -0.01329 -0.01348 0.93931 D40 1.25991 -0.00014 0.00047 -0.01456 -0.01410 1.24581 D41 -0.80750 -0.00012 0.00060 -0.01268 -0.01208 -0.81958 D42 -2.87125 0.00009 0.00078 -0.00914 -0.00834 -2.87960 D43 2.00534 0.00002 0.00408 -0.02574 -0.02166 1.98368 Item Value Threshold Converged? Maximum Force 0.007034 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.084180 0.001800 NO RMS Displacement 0.017261 0.001200 NO Predicted change in Energy=-2.920965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.201893 0.608854 2.261327 2 6 0 -2.413049 0.187656 1.279664 3 1 0 -2.480979 -0.893476 1.383981 4 1 0 -3.372025 0.574324 0.939180 5 6 0 -1.312825 0.561658 0.305748 6 1 0 -1.282945 1.648584 0.201016 7 6 0 0.052406 0.056925 0.753835 8 1 0 -0.006552 -1.007749 0.973241 9 1 0 0.317338 0.570901 1.680064 10 6 0 1.156880 0.275259 -0.265116 11 1 0 0.983589 -0.335395 -1.148146 12 6 0 1.407700 1.716910 -0.638706 13 1 0 1.557567 2.330579 0.249247 14 1 0 0.557128 2.106127 -1.193896 15 1 0 2.288370 1.797744 -1.271725 16 8 0 -1.621970 0.177210 -1.033399 17 8 0 -1.627755 -1.249987 -1.118062 18 1 0 -2.553954 -1.424065 -1.300126 19 8 0 2.411047 -0.202626 0.314862 20 8 0 2.452746 -1.497914 0.398123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088878 0.000000 3 H 1.761993 1.088275 0.000000 4 H 1.765920 1.088612 1.773766 0.000000 5 C 2.148711 1.516206 2.155129 2.154461 0.000000 6 H 2.484026 2.138908 3.049058 2.462351 1.092369 7 C 2.767494 2.524293 2.778198 3.468253 1.522956 8 H 3.015310 2.704462 2.510887 3.718941 2.148240 9 H 2.585697 2.786074 3.172166 3.763020 2.132196 10 C 4.216107 3.890811 4.161668 4.695823 2.550952 11 H 4.760610 4.207730 4.327395 4.914864 2.862172 12 C 4.761002 4.540581 5.101685 5.161491 3.102878 13 H 4.598516 4.628139 5.290747 5.278382 3.372154 14 H 4.668253 4.315203 4.987299 4.725957 2.851498 15 H 5.835955 5.586170 6.086224 6.198784 4.121278 16 O 3.373107 2.444622 2.779926 2.666732 1.427125 17 O 3.899383 2.903893 2.667453 3.256199 2.325612 18 H 4.115902 3.045130 2.737020 3.110834 2.839424 19 O 5.072124 4.935085 5.054919 5.868334 3.801504 20 O 5.438351 5.224386 5.067435 6.206034 4.293005 6 7 8 9 10 6 H 0.000000 7 C 2.149919 0.000000 8 H 3.046575 1.088644 0.000000 9 H 2.431027 1.091907 1.759727 0.000000 10 C 2.838318 1.518484 2.129134 2.139150 0.000000 11 H 3.300544 2.153729 2.435718 3.043688 1.087506 12 C 2.819463 2.555688 3.467311 2.806941 1.510244 13 H 2.921636 2.773017 3.757003 2.584932 2.156260 14 H 2.353932 2.871868 3.835419 3.267119 2.138787 15 H 3.865942 3.483228 4.263487 3.755419 2.147438 16 O 1.950298 2.451981 2.835544 3.358391 2.884767 17 O 3.203213 2.834600 2.657164 3.863745 3.287565 18 H 3.648296 3.633896 3.439589 4.594098 4.210610 19 O 4.133463 2.413141 2.631819 2.616436 1.462082 20 O 4.888219 2.881958 2.572774 3.237798 2.294187 11 12 13 14 15 11 H 0.000000 12 C 2.156700 0.000000 13 H 3.064241 1.089729 0.000000 14 H 2.478909 1.087749 1.770287 0.000000 15 H 2.503598 1.087579 1.769559 1.760214 0.000000 16 O 2.657982 3.421309 4.048659 2.914609 4.239538 17 O 2.767038 4.271562 4.983599 4.005367 4.964706 18 H 3.704391 5.098813 5.779491 4.706631 5.816267 19 O 2.048330 2.366562 2.673922 3.323207 2.556127 20 O 2.429160 3.535848 3.934573 4.372299 3.698211 16 17 18 19 20 16 O 0.000000 17 O 1.429718 0.000000 18 H 1.871849 0.959841 0.000000 19 O 4.269346 4.411593 5.362027 0.000000 20 O 4.632343 4.360134 5.287395 1.298630 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 -2.185910 0.477356 2.308326 2 6 0 -2.403565 0.103921 1.308911 3 1 0 -2.465458 -0.981372 1.360389 4 1 0 -3.367281 0.501926 0.995988 5 6 0 -1.313612 0.531105 0.345377 6 1 0 -1.289799 1.622010 0.294091 7 6 0 0.057832 0.011980 0.756529 8 1 0 0.005830 -1.062496 0.923686 9 1 0 0.328340 0.481087 1.704698 10 6 0 1.152383 0.285927 -0.259692 11 1 0 0.974344 -0.281393 -1.170252 12 6 0 1.393111 1.745501 -0.563879 13 1 0 1.547756 2.315468 0.351944 14 1 0 0.535922 2.157184 -1.092027 15 1 0 2.267867 1.861956 -1.199541 16 8 0 -1.632526 0.211471 -1.008438 17 8 0 -1.632272 -1.209837 -1.163282 18 1 0 -2.559178 -1.379521 -1.345895 19 8 0 2.413784 -0.213451 0.285445 20 8 0 2.462348 -1.511035 0.304414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3531880 0.9420386 0.8901452 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.3131644576 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.3007588231 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008714 -0.002392 -0.000116 Ang= -1.04 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) = -497.865751666 A.U. after 15 cycles NFock= 15 Conv=0.90D-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 0.000075363 0.000151684 0.000619920 2 6 -0.000013106 -0.000231566 -0.000060841 3 1 -0.000203085 -0.000777125 0.000212168 4 1 -0.000505161 0.000181949 -0.000169302 5 6 -0.000229475 0.000217719 -0.000545935 6 1 -0.000092904 0.000384282 -0.000561268 7 6 -0.000298550 -0.000364585 -0.000109633 8 1 0.000075478 -0.000738404 0.000202740 9 1 0.000090483 0.000244952 0.000565378 10 6 0.000588717 -0.000476185 0.000062681 11 1 -0.000364089 -0.000321519 -0.000696296 12 6 0.000026706 0.000009248 0.000159966 13 1 0.000135264 0.000499916 0.000441610 14 1 -0.000454422 0.000064342 -0.000284360 15 1 0.000581841 0.000135150 -0.000315921 16 8 0.000028893 -0.000627052 -0.000452148 17 8 0.002278296 0.001538449 0.000910202 18 1 -0.001882691 -0.000052948 -0.000035180 19 8 0.000119231 0.001147111 -0.000053942 20 8 0.000043211 -0.000985420 0.000110161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278296 RMS 0.000590872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186793 RMS 0.000469334 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= -2.49D-04 DEPred=-2.92D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 8.4758D-01 2.4028D-01 Trust test= 8.53D-01 RLast= 8.01D-02 DXMaxT set to 5.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00364 0.00404 0.00436 0.00490 Eigenvalues --- 0.00624 0.01156 0.03426 0.03795 0.03946 Eigenvalues --- 0.04664 0.04828 0.05062 0.05606 0.05635 Eigenvalues --- 0.05708 0.05787 0.07601 0.07888 0.08500 Eigenvalues --- 0.12340 0.15707 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16235 0.16957 0.17523 Eigenvalues --- 0.19102 0.20453 0.22067 0.24229 0.26745 Eigenvalues --- 0.29063 0.29462 0.29945 0.30440 0.33853 Eigenvalues --- 0.33895 0.34079 0.34124 0.34165 0.34251 Eigenvalues --- 0.34275 0.34295 0.34465 0.34691 0.36082 Eigenvalues --- 0.36417 0.42490 0.54033 0.59843 RFO step: Lambda=-9.88867537D-05 EMin= 3.06421741D-03 Quartic linear search produced a step of -0.12201. Iteration 1 RMS(Cart)= 0.01868389 RMS(Int)= 0.00095000 Iteration 2 RMS(Cart)= 0.00093380 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05768 0.00063 0.00027 0.00102 0.00128 2.05897 R2 2.05654 0.00081 0.00019 0.00163 0.00182 2.05836 R3 2.05718 0.00056 0.00016 0.00109 0.00125 2.05843 R4 2.86521 0.00102 -0.00017 0.00349 0.00332 2.86854 R5 2.06428 0.00043 0.00020 0.00066 0.00086 2.06514 R6 2.87797 0.00077 -0.00032 0.00319 0.00287 2.88083 R7 2.69688 -0.00072 0.00005 -0.00160 -0.00155 2.69533 R8 2.05724 0.00076 0.00026 0.00134 0.00160 2.05884 R9 2.06341 0.00062 0.00020 0.00114 0.00134 2.06475 R10 2.86952 0.00089 -0.00030 0.00346 0.00316 2.87268 R11 2.05509 0.00080 0.00011 0.00179 0.00190 2.05699 R12 2.85395 0.00072 -0.00018 0.00261 0.00243 2.85637 R13 2.76293 0.00011 0.00084 -0.00164 -0.00080 2.76214 R14 2.05929 0.00066 0.00019 0.00127 0.00146 2.06075 R15 2.05555 0.00052 0.00027 0.00073 0.00100 2.05654 R16 2.05523 0.00066 0.00022 0.00121 0.00143 2.05665 R17 2.70178 -0.00154 0.00188 -0.00798 -0.00609 2.69568 R18 1.81384 0.00183 0.00048 0.00196 0.00244 1.81628 R19 2.45406 0.00099 0.00129 -0.00156 -0.00027 2.45379 A1 1.88595 -0.00018 0.00035 -0.00175 -0.00140 1.88456 A2 1.89168 -0.00003 0.00015 -0.00061 -0.00046 1.89122 A3 1.92086 0.00009 -0.00007 0.00067 0.00060 1.92146 A4 1.90483 -0.00012 -0.00005 -0.00053 -0.00058 1.90424 A5 1.93041 0.00027 0.00003 0.00145 0.00148 1.93189 A6 1.92913 -0.00004 -0.00039 0.00068 0.00029 1.92941 A7 1.90379 0.00017 0.00108 0.00102 0.00210 1.90589 A8 1.96032 -0.00019 0.00001 -0.00112 -0.00111 1.95921 A9 1.95962 0.00012 -0.00040 -0.00036 -0.00076 1.95886 A10 1.91076 0.00025 0.00089 0.00169 0.00259 1.91335 A11 1.75585 -0.00015 -0.00060 -0.00042 -0.00102 1.75484 A12 1.96166 -0.00017 -0.00092 -0.00056 -0.00148 1.96019 A13 1.91226 0.00012 0.00027 0.00037 0.00065 1.91291 A14 1.88713 -0.00003 0.00007 -0.00058 -0.00051 1.88661 A15 1.98990 -0.00009 -0.00086 0.00188 0.00102 1.99092 A16 1.87814 -0.00005 0.00028 -0.00125 -0.00096 1.87718 A17 1.89152 -0.00004 -0.00006 -0.00002 -0.00008 1.89143 A18 1.90187 0.00008 0.00036 -0.00059 -0.00023 1.90164 A19 1.92647 -0.00007 0.00025 -0.00108 -0.00083 1.92564 A20 2.00870 0.00000 0.00000 -0.00053 -0.00052 2.00818 A21 1.88677 0.00012 -0.00056 0.00191 0.00136 1.88812 A22 1.94080 0.00002 0.00051 -0.00156 -0.00105 1.93975 A23 1.84964 0.00013 0.00045 0.00108 0.00153 1.85117 A24 1.84177 -0.00019 -0.00071 0.00055 -0.00016 1.84162 A25 1.93782 0.00025 0.00011 0.00121 0.00133 1.93914 A26 1.91554 -0.00024 -0.00034 -0.00053 -0.00087 1.91467 A27 1.92774 0.00010 -0.00013 0.00082 0.00069 1.92843 A28 1.89857 0.00000 0.00006 -0.00012 -0.00006 1.89851 A29 1.89764 -0.00016 0.00004 -0.00086 -0.00081 1.89682 A30 1.88548 0.00005 0.00027 -0.00060 -0.00033 1.88515 A31 1.90218 -0.00219 -0.00306 -0.00016 -0.00322 1.89896 A32 1.76825 -0.00055 -0.00330 0.00498 0.00168 1.76993 A33 1.95950 0.00007 -0.00178 0.00460 0.00282 1.96232 D1 -1.08327 -0.00012 -0.00086 -0.00271 -0.00357 -1.08684 D2 1.03836 0.00020 0.00104 -0.00060 0.00044 1.03879 D3 -3.01388 -0.00009 -0.00054 -0.00260 -0.00315 -3.01702 D4 3.11727 -0.00013 -0.00128 -0.00188 -0.00315 3.11412 D5 -1.04430 0.00019 0.00062 0.00024 0.00086 -1.04344 D6 1.18666 -0.00010 -0.00095 -0.00177 -0.00272 1.18393 D7 1.00568 -0.00013 -0.00097 -0.00261 -0.00359 1.00209 D8 3.12730 0.00019 0.00093 -0.00050 0.00042 3.12772 D9 -0.92493 -0.00010 -0.00065 -0.00251 -0.00316 -0.92809 D10 0.90684 -0.00012 0.00042 -0.00211 -0.00168 0.90516 D11 -1.13538 -0.00012 -0.00010 -0.00049 -0.00059 -1.13597 D12 3.02987 -0.00014 -0.00005 -0.00055 -0.00060 3.02927 D13 3.02447 0.00014 0.00243 -0.00037 0.00205 3.02653 D14 0.98225 0.00015 0.00190 0.00124 0.00314 0.98539 D15 -1.13568 0.00013 0.00196 0.00118 0.00313 -1.13255 D16 -1.32303 0.00002 0.00173 -0.00020 0.00152 -1.32150 D17 2.91794 0.00002 0.00120 0.00141 0.00261 2.92055 D18 0.80000 0.00000 0.00125 0.00135 0.00260 0.80260 D19 -1.17856 0.00010 0.00011 -0.00205 -0.00194 -1.18050 D20 3.08260 -0.00006 -0.00065 -0.00286 -0.00350 3.07910 D21 1.05168 -0.00021 -0.00098 -0.00435 -0.00533 1.04635 D22 -1.16584 0.00003 0.00016 0.00022 0.00037 -1.16547 D23 1.04832 0.00000 0.00108 -0.00329 -0.00221 1.04611 D24 3.10165 -0.00015 -0.00019 -0.00158 -0.00177 3.09988 D25 0.96861 0.00011 -0.00012 0.00195 0.00183 0.97044 D26 -3.10041 0.00007 0.00081 -0.00156 -0.00075 -3.10116 D27 -1.04708 -0.00008 -0.00046 0.00015 -0.00031 -1.04739 D28 3.00760 0.00007 0.00039 0.00013 0.00052 3.00811 D29 -1.06143 0.00004 0.00131 -0.00338 -0.00206 -1.06349 D30 0.99191 -0.00011 0.00004 -0.00167 -0.00163 0.99028 D31 0.91131 0.00001 0.00043 -0.00423 -0.00380 0.90751 D32 -1.18831 0.00000 0.00051 -0.00452 -0.00401 -1.19232 D33 3.01783 0.00003 0.00047 -0.00395 -0.00348 3.01434 D34 3.11816 -0.00007 0.00123 -0.00751 -0.00628 3.11187 D35 1.01854 -0.00008 0.00131 -0.00780 -0.00649 1.01205 D36 -1.05851 -0.00005 0.00127 -0.00723 -0.00596 -1.06447 D37 -1.16721 -0.00002 0.00161 -0.00669 -0.00508 -1.17229 D38 3.01636 -0.00002 0.00169 -0.00698 -0.00529 3.01107 D39 0.93931 0.00001 0.00164 -0.00641 -0.00476 0.93454 D40 1.24581 0.00000 0.00172 -0.00702 -0.00529 1.24052 D41 -0.81958 -0.00005 0.00147 -0.00729 -0.00581 -0.82540 D42 -2.87960 -0.00004 0.00102 -0.00627 -0.00525 -2.88485 D43 1.98368 -0.00055 0.00264 -0.10669 -0.10404 1.87963 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.165091 0.001800 NO RMS Displacement 0.018850 0.001200 NO Predicted change in Energy=-5.545338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.207646 0.599821 2.255212 2 6 0 -2.417239 0.184358 1.270022 3 1 0 -2.486911 -0.898084 1.369527 4 1 0 -3.376237 0.573631 0.930456 5 6 0 -1.314160 0.563729 0.298676 6 1 0 -1.284164 1.651296 0.195873 7 6 0 0.050713 0.053950 0.747300 8 1 0 -0.009995 -1.012387 0.962307 9 1 0 0.314242 0.563182 1.677380 10 6 0 1.159848 0.275525 -0.268379 11 1 0 0.986843 -0.330858 -1.155635 12 6 0 1.412272 1.719797 -0.635904 13 1 0 1.555834 2.332318 0.254828 14 1 0 0.564463 2.109420 -1.196045 15 1 0 2.297535 1.804136 -1.263332 16 8 0 -1.620596 0.183231 -1.041348 17 8 0 -1.620743 -1.240726 -1.126357 18 1 0 -2.559893 -1.425941 -1.212763 19 8 0 2.412367 -0.204940 0.311967 20 8 0 2.454291 -1.499941 0.397326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089558 0.000000 3 H 1.762426 1.089237 0.000000 4 H 1.766711 1.089273 1.774719 0.000000 5 C 2.151198 1.517965 2.158464 2.156712 0.000000 6 H 2.489839 2.142326 3.053425 2.465308 1.092826 7 C 2.769830 2.526070 2.780841 3.470965 1.524472 8 H 3.016701 2.705866 2.512770 3.721297 2.150673 9 H 2.587499 2.787550 3.174356 3.765321 2.133663 10 C 4.220627 3.894937 4.166407 4.701291 2.554472 11 H 4.764955 4.211535 4.331877 4.919994 2.865296 12 C 4.766204 4.544807 5.106729 5.166913 3.105376 13 H 4.600746 4.629218 5.293566 5.279657 3.371453 14 H 4.677034 4.321793 4.993809 4.733896 2.855271 15 H 5.841848 5.592017 6.093018 6.206330 4.125872 16 O 3.374238 2.444805 2.780659 2.668838 1.426305 17 O 3.894493 2.899639 2.664037 3.256399 2.319649 18 H 4.031704 2.962708 2.636700 3.042712 2.791969 19 O 5.076254 4.939080 5.059823 5.873384 3.805001 20 O 5.440073 5.227836 5.071774 6.211198 4.297638 6 7 8 9 10 6 H 0.000000 7 C 2.153481 0.000000 8 H 3.050596 1.089490 0.000000 9 H 2.435930 1.092618 1.760363 0.000000 10 C 2.842792 1.520157 2.131158 2.140975 0.000000 11 H 3.303480 2.155360 2.438000 3.045927 1.088510 12 C 2.822642 2.557760 3.470151 2.809752 1.511527 13 H 2.921105 2.774685 3.760239 2.587479 2.158923 14 H 2.358969 2.874975 3.838511 3.272619 2.139678 15 H 3.870556 3.486259 4.267431 3.757819 2.149632 16 O 1.949132 2.451377 2.835167 3.358489 2.887363 17 O 3.197713 2.824986 2.647483 3.854763 3.281285 18 H 3.616784 3.584298 3.376972 4.535438 4.198014 19 O 4.138047 2.415357 2.634910 2.618490 1.461661 20 O 4.893559 2.883444 2.574804 3.236484 2.295871 11 12 13 14 15 11 H 0.000000 12 C 2.157845 0.000000 13 H 3.066865 1.090502 0.000000 14 H 2.476892 1.088276 1.771308 0.000000 15 H 2.507531 1.088334 1.770284 1.761041 0.000000 16 O 2.660091 3.423990 4.048253 2.916954 4.245982 17 O 2.761924 4.266664 4.976441 4.000433 4.964157 18 H 3.712386 5.099659 5.763467 4.718120 5.833572 19 O 2.049837 2.367121 2.678543 3.323419 2.555610 20 O 2.435538 3.538372 3.938749 4.374674 3.701254 16 17 18 19 20 16 O 0.000000 17 O 1.426493 0.000000 18 H 1.871122 0.961131 0.000000 19 O 4.271643 4.405407 5.342192 0.000000 20 O 4.637624 4.358292 5.266869 1.298488 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 -2.192990 0.431968 2.311986 2 6 0 -2.408852 0.078621 1.304174 3 1 0 -2.471337 -1.008379 1.335223 4 1 0 -3.373063 0.482563 0.998161 5 6 0 -1.316623 0.525971 0.349642 6 1 0 -1.293871 1.618042 0.315962 7 6 0 0.055105 -0.002574 0.753396 8 1 0 0.002510 -1.080785 0.900658 9 1 0 0.323867 0.448197 1.711721 10 6 0 1.153916 0.290157 -0.255464 11 1 0 0.976617 -0.259710 -1.177996 12 6 0 1.394668 1.756444 -0.532513 13 1 0 1.542522 2.312030 0.394126 14 1 0 0.539690 2.175462 -1.059562 15 1 0 2.273849 1.886123 -1.160760 16 8 0 -1.632661 0.229447 -1.009233 17 8 0 -1.625265 -1.186203 -1.184625 18 1 0 -2.564047 -1.371535 -1.274702 19 8 0 2.414289 -0.218220 0.282555 20 8 0 2.464508 -1.515735 0.285025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576370 0.9417715 0.8894143 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.3365277201 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.3240782983 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008082 0.000598 -0.000254 Ang= -0.93 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) = -497.865789061 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 0.000010160 -0.000039853 0.000153086 2 6 0.000125714 0.000068387 -0.000157352 3 1 0.000023558 -0.000245899 0.000202862 4 1 -0.000146363 0.000115117 -0.000079508 5 6 0.000535960 0.000600044 0.000087764 6 1 -0.000005161 0.000129597 0.000055662 7 6 -0.000083361 -0.000064616 0.000179884 8 1 0.000040062 -0.000109166 -0.000027186 9 1 0.000048129 0.000105390 0.000147777 10 6 -0.000234969 -0.000356129 -0.000193990 11 1 -0.000146090 -0.000045242 -0.000150256 12 6 0.000075015 -0.000082056 0.000226693 13 1 0.000027672 0.000095846 0.000092028 14 1 -0.000212864 -0.000040677 -0.000085647 15 1 0.000172640 -0.000021255 -0.000047228 16 8 -0.000001042 -0.000363210 -0.000112884 17 8 0.000457489 0.000261961 -0.000120687 18 1 -0.000731005 -0.000452194 -0.000268087 19 8 0.000326149 0.001470205 0.000135721 20 8 -0.000281693 -0.001026250 -0.000038652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470205 RMS 0.000318441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047066 RMS 0.000233998 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.74D-05 DEPred=-5.55D-05 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4758D-01 3.2142D-01 Trust test= 6.74D-01 RLast= 1.07D-01 DXMaxT set to 5.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00307 0.00363 0.00404 0.00476 0.00602 Eigenvalues --- 0.00661 0.01158 0.03417 0.03771 0.03943 Eigenvalues --- 0.04661 0.04836 0.05078 0.05593 0.05625 Eigenvalues --- 0.05699 0.05788 0.07605 0.07877 0.08511 Eigenvalues --- 0.12340 0.14749 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16057 0.16230 0.16949 0.17485 Eigenvalues --- 0.19118 0.20322 0.22240 0.25040 0.26459 Eigenvalues --- 0.29146 0.29606 0.30042 0.31847 0.33850 Eigenvalues --- 0.33868 0.34076 0.34128 0.34138 0.34249 Eigenvalues --- 0.34284 0.34297 0.34379 0.34589 0.35236 Eigenvalues --- 0.36118 0.44145 0.52613 0.59958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.19271341D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74954 0.25046 Iteration 1 RMS(Cart)= 0.00657788 RMS(Int)= 0.00010351 Iteration 2 RMS(Cart)= 0.00009922 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00013 -0.00032 0.00077 0.00045 2.05942 R2 2.05836 0.00026 -0.00046 0.00122 0.00076 2.05912 R3 2.05843 0.00019 -0.00031 0.00087 0.00055 2.05898 R4 2.86854 0.00009 -0.00083 0.00129 0.00046 2.86900 R5 2.06514 0.00012 -0.00022 0.00061 0.00039 2.06553 R6 2.88083 -0.00015 -0.00072 0.00050 -0.00022 2.88061 R7 2.69533 0.00068 0.00039 0.00058 0.00096 2.69629 R8 2.05884 0.00010 -0.00040 0.00084 0.00044 2.05927 R9 2.06475 0.00019 -0.00034 0.00090 0.00057 2.06532 R10 2.87268 -0.00016 -0.00079 0.00059 -0.00020 2.87248 R11 2.05699 0.00017 -0.00048 0.00104 0.00057 2.05755 R12 2.85637 -0.00008 -0.00061 0.00056 -0.00004 2.85633 R13 2.76214 -0.00007 0.00020 -0.00023 -0.00003 2.76211 R14 2.06075 0.00013 -0.00037 0.00083 0.00046 2.06121 R15 2.05654 0.00020 -0.00025 0.00081 0.00056 2.05711 R16 2.05665 0.00017 -0.00036 0.00089 0.00053 2.05719 R17 2.69568 0.00021 0.00153 -0.00130 0.00023 2.69591 R18 1.81628 0.00083 -0.00061 0.00207 0.00146 1.81773 R19 2.45379 0.00101 0.00007 0.00139 0.00145 2.45524 A1 1.88456 -0.00014 0.00035 -0.00134 -0.00099 1.88356 A2 1.89122 0.00000 0.00012 -0.00011 0.00000 1.89122 A3 1.92146 0.00005 -0.00015 0.00022 0.00007 1.92153 A4 1.90424 0.00003 0.00015 0.00028 0.00042 1.90467 A5 1.93189 0.00012 -0.00037 0.00108 0.00071 1.93260 A6 1.92941 -0.00007 -0.00007 -0.00017 -0.00024 1.92917 A7 1.90589 0.00003 -0.00053 0.00101 0.00048 1.90637 A8 1.95921 -0.00017 0.00028 -0.00113 -0.00085 1.95836 A9 1.95886 0.00003 0.00019 -0.00035 -0.00016 1.95870 A10 1.91335 0.00004 -0.00065 0.00134 0.00069 1.91404 A11 1.75484 -0.00002 0.00025 -0.00013 0.00012 1.75496 A12 1.96019 0.00010 0.00037 -0.00048 -0.00011 1.96008 A13 1.91291 0.00016 -0.00016 0.00092 0.00075 1.91366 A14 1.88661 0.00010 0.00013 0.00008 0.00021 1.88683 A15 1.99092 -0.00039 -0.00026 -0.00138 -0.00164 1.98928 A16 1.87718 -0.00004 0.00024 0.00023 0.00047 1.87765 A17 1.89143 0.00007 0.00002 -0.00007 -0.00004 1.89139 A18 1.90164 0.00012 0.00006 0.00030 0.00036 1.90200 A19 1.92564 -0.00001 0.00021 -0.00012 0.00009 1.92573 A20 2.00818 -0.00003 0.00013 -0.00073 -0.00060 2.00758 A21 1.88812 0.00000 -0.00034 -0.00007 -0.00041 1.88771 A22 1.93975 0.00003 0.00026 0.00009 0.00036 1.94011 A23 1.85117 0.00009 -0.00038 0.00196 0.00157 1.85274 A24 1.84162 -0.00007 0.00004 -0.00092 -0.00089 1.84073 A25 1.93914 0.00008 -0.00033 0.00085 0.00052 1.93966 A26 1.91467 -0.00018 0.00022 -0.00125 -0.00103 1.91364 A27 1.92843 -0.00004 -0.00017 0.00004 -0.00013 1.92830 A28 1.89851 0.00005 0.00001 0.00022 0.00023 1.89874 A29 1.89682 -0.00001 0.00020 -0.00028 -0.00007 1.89675 A30 1.88515 0.00011 0.00008 0.00041 0.00050 1.88565 A31 1.89896 0.00105 0.00081 0.00068 0.00148 1.90045 A32 1.76993 0.00056 -0.00042 0.00193 0.00151 1.77144 A33 1.96232 -0.00081 -0.00071 -0.00189 -0.00260 1.95972 D1 -1.08684 0.00001 0.00089 0.00039 0.00129 -1.08555 D2 1.03879 -0.00003 -0.00011 0.00204 0.00193 1.04072 D3 -3.01702 -0.00001 0.00079 0.00016 0.00095 -3.01608 D4 3.11412 0.00008 0.00079 0.00123 0.00202 3.11614 D5 -1.04344 0.00004 -0.00022 0.00288 0.00267 -1.04077 D6 1.18393 0.00006 0.00068 0.00100 0.00168 1.18562 D7 1.00209 0.00000 0.00090 0.00028 0.00118 1.00327 D8 3.12772 -0.00004 -0.00011 0.00193 0.00183 3.12955 D9 -0.92809 -0.00001 0.00079 0.00005 0.00084 -0.92725 D10 0.90516 0.00006 0.00042 -0.00015 0.00027 0.90543 D11 -1.13597 -0.00003 0.00015 -0.00097 -0.00082 -1.13679 D12 3.02927 0.00000 0.00015 -0.00051 -0.00036 3.02890 D13 3.02653 0.00002 -0.00051 0.00131 0.00079 3.02732 D14 0.98539 -0.00008 -0.00079 0.00049 -0.00030 0.98510 D15 -1.13255 -0.00005 -0.00078 0.00095 0.00016 -1.13239 D16 -1.32150 0.00007 -0.00038 0.00166 0.00128 -1.32022 D17 2.92055 -0.00002 -0.00065 0.00084 0.00019 2.92074 D18 0.80260 0.00001 -0.00065 0.00130 0.00065 0.80325 D19 -1.18050 0.00007 0.00049 0.00041 0.00089 -1.17961 D20 3.07910 0.00003 0.00088 -0.00054 0.00033 3.07943 D21 1.04635 -0.00005 0.00134 -0.00182 -0.00049 1.04586 D22 -1.16547 0.00001 -0.00009 -0.00107 -0.00117 -1.16664 D23 1.04611 0.00002 0.00055 -0.00164 -0.00109 1.04502 D24 3.09988 -0.00009 0.00044 -0.00331 -0.00287 3.09701 D25 0.97044 0.00000 -0.00046 -0.00088 -0.00133 0.96911 D26 -3.10116 0.00001 0.00019 -0.00145 -0.00126 -3.10242 D27 -1.04739 -0.00010 0.00008 -0.00311 -0.00303 -1.05043 D28 3.00811 0.00006 -0.00013 -0.00048 -0.00061 3.00750 D29 -1.06349 0.00007 0.00052 -0.00105 -0.00053 -1.06402 D30 0.99028 -0.00004 0.00041 -0.00272 -0.00231 0.98797 D31 0.90751 -0.00003 0.00095 -0.00310 -0.00215 0.90536 D32 -1.19232 -0.00003 0.00100 -0.00309 -0.00209 -1.19441 D33 3.01434 -0.00002 0.00087 -0.00285 -0.00198 3.01237 D34 3.11187 -0.00004 0.00157 -0.00379 -0.00221 3.10966 D35 1.01205 -0.00004 0.00163 -0.00378 -0.00216 1.00989 D36 -1.06447 -0.00004 0.00149 -0.00354 -0.00204 -1.06652 D37 -1.17229 0.00004 0.00127 -0.00195 -0.00068 -1.17297 D38 3.01107 0.00004 0.00132 -0.00195 -0.00062 3.01045 D39 0.93454 0.00005 0.00119 -0.00170 -0.00051 0.93403 D40 1.24052 0.00002 0.00133 -0.00363 -0.00230 1.23822 D41 -0.82540 -0.00002 0.00146 -0.00449 -0.00303 -0.82843 D42 -2.88485 -0.00007 0.00132 -0.00507 -0.00375 -2.88860 D43 1.87963 0.00032 0.02606 0.00835 0.03440 1.91404 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.056526 0.001800 NO RMS Displacement 0.006581 0.001200 NO Predicted change in Energy=-1.171995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.205518 0.602891 2.258254 2 6 0 -2.415222 0.185708 1.273551 3 1 0 -2.484201 -0.896924 1.375855 4 1 0 -3.374765 0.574080 0.933555 5 6 0 -1.312654 0.564421 0.300988 6 1 0 -1.282203 1.652084 0.197148 7 6 0 0.051709 0.053489 0.749452 8 1 0 -0.009133 -1.013022 0.964734 9 1 0 0.316556 0.563355 1.679163 10 6 0 1.159056 0.274340 -0.268171 11 1 0 0.984898 -0.333230 -1.154758 12 6 0 1.409741 1.718544 -0.637056 13 1 0 1.552256 2.332750 0.252982 14 1 0 0.560880 2.105621 -1.197949 15 1 0 2.295293 1.803263 -1.264515 16 8 0 -1.620255 0.182533 -1.038917 17 8 0 -1.622018 -1.241514 -1.124410 18 1 0 -2.558763 -1.425305 -1.242676 19 8 0 2.412784 -0.203006 0.312100 20 8 0 2.452385 -1.498559 0.401780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089798 0.000000 3 H 1.762310 1.089640 0.000000 4 H 1.767144 1.089565 1.775552 0.000000 5 C 2.151645 1.518208 2.159489 2.156973 0.000000 6 H 2.490276 2.143043 3.054765 2.466415 1.093032 7 C 2.770090 2.525453 2.779659 3.470682 1.524356 8 H 3.018025 2.705843 2.511665 3.721202 2.151291 9 H 2.588005 2.787428 3.173114 3.765886 2.133939 10 C 4.220323 3.893613 4.165093 4.699949 2.552928 11 H 4.764843 4.210320 4.330866 4.918427 2.864214 12 C 4.764200 4.542064 5.104436 5.164118 3.102155 13 H 4.597216 4.625174 5.290049 5.275570 3.367046 14 H 4.675093 4.318745 4.991218 4.730563 2.851708 15 H 5.840214 5.589921 6.091480 6.204189 4.123447 16 O 3.374992 2.445300 2.782581 2.668756 1.426816 17 O 3.896758 2.901095 2.667101 3.256336 2.321394 18 H 4.061388 2.991214 2.672349 3.065841 2.809751 19 O 5.075993 4.938130 5.059008 5.872461 3.803677 20 O 5.436787 5.224016 5.067610 6.207600 4.294365 6 7 8 9 10 6 H 0.000000 7 C 2.154035 0.000000 8 H 3.051669 1.089721 0.000000 9 H 2.436746 1.092918 1.761092 0.000000 10 C 2.841557 1.520049 2.131202 2.141365 0.000000 11 H 3.302858 2.155553 2.437716 3.046580 1.088810 12 C 2.819021 2.557159 3.469925 2.809695 1.511504 13 H 2.915576 2.773654 3.760148 2.586833 2.159458 14 H 2.355621 2.874521 3.837713 3.273538 2.139133 15 H 3.867531 3.485892 4.267480 3.757394 2.149731 16 O 1.949799 2.451608 2.835433 3.359200 2.885662 17 O 3.199203 2.826616 2.649175 3.856896 3.281056 18 H 3.629466 3.601385 3.397536 4.556245 4.202455 19 O 4.136122 2.414900 2.635856 2.617315 1.461646 20 O 4.890356 2.879753 2.571329 3.231867 2.294495 11 12 13 14 15 11 H 0.000000 12 C 2.158305 0.000000 13 H 3.067748 1.090747 0.000000 14 H 2.475813 1.088574 1.771896 0.000000 15 H 2.508742 1.088616 1.770666 1.761828 0.000000 16 O 2.658242 3.420774 4.044411 2.912200 4.243722 17 O 2.760781 4.265093 4.974795 3.996719 4.963429 18 H 3.709163 5.098979 5.767187 4.711858 5.829750 19 O 2.051217 2.366294 2.678444 3.322582 2.554337 20 O 2.436046 3.537801 3.938440 4.373447 3.701790 16 17 18 19 20 16 O 0.000000 17 O 1.426612 0.000000 18 H 1.872821 0.961903 0.000000 19 O 4.270748 4.407005 5.350479 0.000000 20 O 4.635523 4.358450 5.274581 1.299257 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 -2.189980 0.435193 2.314476 2 6 0 -2.406272 0.080030 1.307135 3 1 0 -2.468116 -1.007324 1.341069 4 1 0 -3.371086 0.483151 1.000898 5 6 0 -1.314814 0.526631 0.350985 6 1 0 -1.291538 1.618861 0.316175 7 6 0 0.056489 -0.003137 0.754141 8 1 0 0.003720 -1.081522 0.901772 9 1 0 0.326889 0.448356 1.712007 10 6 0 1.153218 0.288811 -0.257046 11 1 0 0.974456 -0.262354 -1.178875 12 6 0 1.392255 1.755063 -0.535636 13 1 0 1.539370 2.312433 0.390337 14 1 0 0.536108 2.171606 -1.063365 15 1 0 2.271544 1.885001 -1.164168 16 8 0 -1.632440 0.228616 -1.007729 17 8 0 -1.626833 -1.187118 -1.183480 18 1 0 -2.563551 -1.368923 -1.304983 19 8 0 2.414903 -0.216499 0.280748 20 8 0 2.462736 -1.514857 0.287609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3563401 0.9421056 0.8902152 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.3324938627 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.3200556454 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000412 -0.000259 -0.000002 Ang= 0.06 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) = -497.865800205 A.U. after 14 cycles NFock= 14 Conv=0.94D-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 0.000004909 0.000002653 0.000007545 2 6 -0.000005780 0.000026557 -0.000055682 3 1 0.000032251 0.000046161 -0.000024502 4 1 0.000011015 -0.000005343 0.000005117 5 6 0.000048478 -0.000061739 0.000190097 6 1 -0.000014544 -0.000076022 0.000018544 7 6 -0.000059734 -0.000008926 0.000070233 8 1 -0.000024166 0.000067222 -0.000024872 9 1 0.000011585 -0.000007094 -0.000034050 10 6 0.000033605 -0.000006657 0.000039357 11 1 0.000017368 0.000039164 0.000047139 12 6 -0.000027389 0.000070099 -0.000017584 13 1 -0.000010427 -0.000029728 -0.000025611 14 1 0.000017575 -0.000001528 -0.000020877 15 1 -0.000001675 -0.000011479 0.000030472 16 8 -0.000101832 0.000017885 -0.000183506 17 8 0.000032734 -0.000098973 0.000010734 18 1 0.000022427 0.000085069 0.000021761 19 8 -0.000017674 0.000427730 -0.000098905 20 8 0.000031274 -0.000475052 0.000044588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475052 RMS 0.000097776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477866 RMS 0.000059227 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.11D-05 DEPred=-1.17D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 8.4758D-01 1.0949D-01 Trust test= 9.51D-01 RLast= 3.65D-02 DXMaxT set to 5.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00307 0.00364 0.00403 0.00463 0.00606 Eigenvalues --- 0.00671 0.01158 0.03429 0.03788 0.03981 Eigenvalues --- 0.04662 0.04834 0.05217 0.05589 0.05637 Eigenvalues --- 0.05692 0.05794 0.07594 0.07871 0.08496 Eigenvalues --- 0.12375 0.15885 0.15990 0.16000 0.16000 Eigenvalues --- 0.16047 0.16131 0.16307 0.16919 0.17470 Eigenvalues --- 0.19129 0.20382 0.22244 0.25786 0.27122 Eigenvalues --- 0.29105 0.29771 0.30024 0.32253 0.33754 Eigenvalues --- 0.33926 0.34009 0.34091 0.34139 0.34229 Eigenvalues --- 0.34283 0.34293 0.34436 0.34871 0.35424 Eigenvalues --- 0.36698 0.43663 0.51781 0.57946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.35221150D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94763 0.04545 0.00692 Iteration 1 RMS(Cart)= 0.00085192 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 0.00001 -0.00003 0.00009 0.00006 2.05948 R2 2.05912 -0.00005 -0.00005 -0.00003 -0.00009 2.05903 R3 2.05898 -0.00001 -0.00004 0.00004 0.00000 2.05898 R4 2.86900 -0.00009 -0.00005 -0.00021 -0.00026 2.86874 R5 2.06553 -0.00008 -0.00003 -0.00016 -0.00019 2.06535 R6 2.88061 -0.00005 -0.00001 -0.00016 -0.00017 2.88045 R7 2.69629 0.00015 -0.00004 0.00051 0.00047 2.69676 R8 2.05927 -0.00007 -0.00003 -0.00013 -0.00016 2.05911 R9 2.06532 -0.00003 -0.00004 0.00000 -0.00004 2.06527 R10 2.87248 0.00004 -0.00001 0.00011 0.00010 2.87257 R11 2.05755 -0.00006 -0.00004 -0.00009 -0.00014 2.05742 R12 2.85633 0.00003 -0.00001 0.00011 0.00009 2.85642 R13 2.76211 0.00000 0.00001 0.00004 0.00004 2.76215 R14 2.06121 -0.00004 -0.00003 -0.00004 -0.00008 2.06114 R15 2.05711 0.00000 -0.00004 0.00007 0.00003 2.05714 R16 2.05719 -0.00002 -0.00004 0.00002 -0.00002 2.05717 R17 2.69591 0.00001 0.00003 0.00011 0.00014 2.69605 R18 1.81773 -0.00004 -0.00009 0.00013 0.00004 1.81777 R19 2.45524 0.00048 -0.00007 0.00095 0.00087 2.45611 A1 1.88356 0.00002 0.00006 -0.00009 -0.00002 1.88354 A2 1.89122 0.00000 0.00000 0.00007 0.00008 1.89129 A3 1.92153 0.00000 -0.00001 0.00004 0.00003 1.92156 A4 1.90467 0.00002 -0.00002 0.00015 0.00013 1.90480 A5 1.93260 -0.00005 -0.00005 -0.00026 -0.00031 1.93229 A6 1.92917 0.00001 0.00001 0.00009 0.00010 1.92927 A7 1.90637 -0.00001 -0.00004 -0.00022 -0.00026 1.90611 A8 1.95836 0.00002 0.00005 0.00005 0.00010 1.95846 A9 1.95870 -0.00002 0.00001 -0.00004 -0.00002 1.95868 A10 1.91404 -0.00001 -0.00005 -0.00001 -0.00007 1.91397 A11 1.75496 0.00000 0.00000 -0.00006 -0.00006 1.75491 A12 1.96008 0.00002 0.00002 0.00025 0.00026 1.96034 A13 1.91366 -0.00003 -0.00004 -0.00019 -0.00023 1.91343 A14 1.88683 0.00002 -0.00001 0.00022 0.00021 1.88704 A15 1.98928 0.00001 0.00008 -0.00020 -0.00012 1.98916 A16 1.87765 0.00001 -0.00002 0.00019 0.00017 1.87782 A17 1.89139 0.00002 0.00000 0.00007 0.00007 1.89146 A18 1.90200 -0.00002 -0.00002 -0.00006 -0.00008 1.90192 A19 1.92573 0.00000 0.00000 -0.00004 -0.00004 1.92569 A20 2.00758 -0.00001 0.00004 0.00003 0.00007 2.00765 A21 1.88771 0.00003 0.00001 0.00029 0.00030 1.88801 A22 1.94011 -0.00001 -0.00001 -0.00017 -0.00018 1.93992 A23 1.85274 -0.00002 -0.00009 -0.00017 -0.00027 1.85248 A24 1.84073 0.00001 0.00005 0.00007 0.00011 1.84085 A25 1.93966 -0.00001 -0.00004 -0.00002 -0.00006 1.93961 A26 1.91364 0.00002 0.00006 0.00005 0.00011 1.91375 A27 1.92830 -0.00002 0.00000 -0.00019 -0.00018 1.92812 A28 1.89874 0.00001 -0.00001 0.00015 0.00014 1.89888 A29 1.89675 0.00001 0.00001 -0.00006 -0.00005 1.89670 A30 1.88565 0.00000 -0.00002 0.00007 0.00005 1.88570 A31 1.90045 -0.00008 -0.00006 -0.00007 -0.00013 1.90032 A32 1.77144 -0.00015 -0.00009 -0.00065 -0.00074 1.77070 A33 1.95972 0.00005 0.00012 -0.00013 -0.00002 1.95971 D1 -1.08555 -0.00001 -0.00004 0.00011 0.00007 -1.08548 D2 1.04072 -0.00002 -0.00010 -0.00003 -0.00013 1.04059 D3 -3.01608 0.00001 -0.00003 0.00032 0.00030 -3.01578 D4 3.11614 0.00000 -0.00008 0.00036 0.00027 3.11641 D5 -1.04077 -0.00001 -0.00015 0.00022 0.00007 -1.04070 D6 1.18562 0.00002 -0.00007 0.00057 0.00050 1.18612 D7 1.00327 0.00000 -0.00004 0.00028 0.00025 1.00352 D8 3.12955 -0.00001 -0.00010 0.00014 0.00004 3.12960 D9 -0.92725 0.00002 -0.00002 0.00049 0.00047 -0.92678 D10 0.90543 0.00000 0.00000 0.00043 0.00043 0.90586 D11 -1.13679 0.00000 0.00005 0.00019 0.00023 -1.13656 D12 3.02890 0.00001 0.00002 0.00024 0.00027 3.02917 D13 3.02732 -0.00001 -0.00006 0.00018 0.00012 3.02744 D14 0.98510 -0.00001 -0.00001 -0.00007 -0.00007 0.98502 D15 -1.13239 0.00000 -0.00003 -0.00001 -0.00004 -1.13243 D16 -1.32022 0.00000 -0.00008 0.00024 0.00016 -1.32006 D17 2.92074 0.00000 -0.00003 -0.00001 -0.00004 2.92070 D18 0.80325 0.00001 -0.00005 0.00004 -0.00001 0.80325 D19 -1.17961 -0.00001 -0.00003 0.00009 0.00005 -1.17956 D20 3.07943 0.00001 0.00001 0.00038 0.00039 3.07982 D21 1.04586 0.00001 0.00006 0.00033 0.00039 1.04625 D22 -1.16664 0.00001 0.00006 0.00049 0.00055 -1.16609 D23 1.04502 0.00000 0.00007 0.00025 0.00032 1.04534 D24 3.09701 0.00002 0.00016 0.00055 0.00072 3.09773 D25 0.96911 -0.00001 0.00006 0.00016 0.00022 0.96933 D26 -3.10242 -0.00002 0.00007 -0.00008 -0.00001 -3.10242 D27 -1.05043 0.00000 0.00016 0.00023 0.00039 -1.05004 D28 3.00750 0.00000 0.00003 0.00039 0.00042 3.00792 D29 -1.06402 -0.00001 0.00004 0.00015 0.00019 -1.06383 D30 0.98797 0.00001 0.00013 0.00045 0.00059 0.98855 D31 0.90536 0.00001 0.00014 -0.00199 -0.00185 0.90351 D32 -1.19441 0.00000 0.00014 -0.00220 -0.00206 -1.19647 D33 3.01237 0.00000 0.00013 -0.00220 -0.00207 3.01029 D34 3.10966 0.00001 0.00016 -0.00216 -0.00200 3.10766 D35 1.00989 -0.00001 0.00016 -0.00237 -0.00221 1.00768 D36 -1.06652 -0.00001 0.00015 -0.00237 -0.00223 -1.06874 D37 -1.17297 -0.00002 0.00007 -0.00241 -0.00234 -1.17531 D38 3.01045 -0.00004 0.00007 -0.00262 -0.00255 3.00789 D39 0.93403 -0.00004 0.00006 -0.00262 -0.00256 0.93147 D40 1.23822 0.00000 0.00016 -0.00080 -0.00064 1.23758 D41 -0.82843 -0.00001 0.00020 -0.00081 -0.00061 -0.82904 D42 -2.88860 0.00001 0.00023 -0.00056 -0.00033 -2.88893 D43 1.91404 -0.00003 -0.00108 -0.00072 -0.00181 1.91223 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-5.661143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.205499 0.603133 2.258041 2 6 0 -2.415119 0.185711 1.273386 3 1 0 -2.483743 -0.896878 1.375891 4 1 0 -3.374705 0.573829 0.933215 5 6 0 -1.312571 0.564121 0.300898 6 1 0 -1.282256 1.651686 0.197036 7 6 0 0.051762 0.053515 0.749531 8 1 0 -0.009102 -1.012936 0.964663 9 1 0 0.316619 0.563413 1.679196 10 6 0 1.159094 0.274569 -0.268142 11 1 0 0.984766 -0.332659 -1.154841 12 6 0 1.409812 1.718858 -0.636875 13 1 0 1.550517 2.333219 0.253295 14 1 0 0.561889 2.105518 -1.199507 15 1 0 2.296557 1.803664 -1.262620 16 8 0 -1.620334 0.182173 -1.039217 17 8 0 -1.622437 -1.241963 -1.124456 18 1 0 -2.559576 -1.424958 -1.240972 19 8 0 2.412999 -0.203236 0.311427 20 8 0 2.452154 -1.499262 0.401163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089829 0.000000 3 H 1.762283 1.089594 0.000000 4 H 1.767219 1.089567 1.775600 0.000000 5 C 2.151570 1.518071 2.159114 2.156923 0.000000 6 H 2.489896 2.142660 3.054251 2.466187 1.092934 7 C 2.770002 2.525352 2.779273 3.470611 1.524268 8 H 3.018056 2.705732 2.511260 3.721035 2.150982 9 H 2.587996 2.787424 3.172770 3.765962 2.134002 10 C 4.220194 3.893482 4.164780 4.699803 2.552797 11 H 4.764583 4.210013 4.330531 4.917996 2.863763 12 C 4.764017 4.541997 5.104221 5.164095 3.102290 13 H 4.595635 4.623704 5.288573 5.274045 3.365894 14 H 4.676563 4.320120 4.992288 4.731950 2.853195 15 H 5.839935 5.590080 6.091464 6.204627 4.123937 16 O 3.375135 2.445368 2.782548 2.668652 1.427064 17 O 3.896874 2.901077 2.666958 3.256003 2.321549 18 H 4.059756 2.989502 2.670691 3.063769 2.808705 19 O 5.076422 4.938356 5.058883 5.872646 3.803789 20 O 5.437076 5.224008 5.067153 6.207502 4.294270 6 7 8 9 10 6 H 0.000000 7 C 2.153835 0.000000 8 H 3.051292 1.089635 0.000000 9 H 2.436707 1.092896 1.761114 0.000000 10 C 2.841308 1.520101 2.131234 2.141335 0.000000 11 H 3.302208 2.155518 2.437795 3.046494 1.088738 12 C 2.819069 2.557301 3.470006 2.809681 1.511553 13 H 2.914147 2.773006 3.759682 2.586099 2.159432 14 H 2.357364 2.875708 3.838544 3.274932 2.139268 15 H 3.868022 3.485811 4.267328 3.756682 2.149637 16 O 1.949894 2.451954 2.835470 3.359598 2.885881 17 O 3.199261 2.827195 2.649476 3.857432 3.281776 18 H 3.628382 3.600982 3.396986 4.555601 4.202773 19 O 4.136270 2.415221 2.636077 2.617890 1.461669 20 O 4.890395 2.879994 2.571347 3.232415 2.294876 11 12 13 14 15 11 H 0.000000 12 C 2.158164 0.000000 13 H 3.067544 1.090706 0.000000 14 H 2.474980 1.088592 1.771967 0.000000 15 H 2.509240 1.088607 1.770595 1.761866 0.000000 16 O 2.658000 3.421266 4.043746 2.913254 4.245136 17 O 2.761388 4.265997 4.974712 3.997818 4.965224 18 H 3.709838 5.099466 5.766246 4.712699 5.831509 19 O 2.050985 2.366455 2.679712 3.322631 2.553200 20 O 2.436256 3.538404 3.939889 4.373750 3.701582 16 17 18 19 20 16 O 0.000000 17 O 1.426686 0.000000 18 H 1.872365 0.961922 0.000000 19 O 4.270896 4.407432 5.350612 0.000000 20 O 4.635416 4.358441 5.274426 1.299719 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 -2.190040 0.437311 2.314020 2 6 0 -2.406212 0.081228 1.306945 3 1 0 -2.467767 -1.006067 1.341822 4 1 0 -3.371028 0.483954 1.000188 5 6 0 -1.314690 0.526796 0.350603 6 1 0 -1.291482 1.618905 0.315017 7 6 0 0.056526 -0.002462 0.754389 8 1 0 0.003661 -1.080673 0.902614 9 1 0 0.326910 0.449708 1.711915 10 6 0 1.153313 0.288931 -0.256974 11 1 0 0.974395 -0.262510 -1.178523 12 6 0 1.392488 1.755051 -0.536403 13 1 0 1.537776 2.313183 0.389351 14 1 0 0.537320 2.170982 -1.066236 15 1 0 2.273027 1.884489 -1.163270 16 8 0 -1.632425 0.227820 -1.008134 17 8 0 -1.627230 -1.188142 -1.182660 18 1 0 -2.564335 -1.369292 -1.302290 19 8 0 2.415110 -0.216500 0.280505 20 8 0 2.462422 -1.515335 0.288293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3558429 0.9420982 0.8900901 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.3048056319 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.2923664994 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000318 -0.000004 0.000041 Ang= 0.04 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) = -497.865800841 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001464 -0.000002320 -0.000014073 2 6 -0.000016071 -0.000007866 -0.000018771 3 1 -0.000001840 0.000011904 -0.000001490 4 1 0.000015165 -0.000007869 0.000007914 5 6 0.000015927 0.000028884 0.000065308 6 1 0.000000744 -0.000005835 -0.000013183 7 6 -0.000007310 -0.000012419 -0.000011012 8 1 -0.000000250 0.000010209 -0.000003834 9 1 -0.000007719 -0.000004324 -0.000020202 10 6 0.000041708 -0.000051048 0.000028769 11 1 -0.000008747 0.000014088 0.000006469 12 6 -0.000013374 0.000029651 0.000002828 13 1 -0.000007859 -0.000001084 -0.000011985 14 1 0.000015339 -0.000013383 0.000001646 15 1 -0.000003548 -0.000005600 0.000015413 16 8 0.000013869 0.000010848 -0.000011631 17 8 -0.000065417 -0.000011634 -0.000001436 18 1 0.000058175 -0.000004567 0.000008292 19 8 -0.000021472 0.000053369 -0.000032678 20 8 -0.000005857 -0.000031005 0.000003656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065417 RMS 0.000022007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056410 RMS 0.000012323 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= -6.36D-07 DEPred=-5.66D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.35D-03 DXMaxT set to 5.04D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00304 0.00353 0.00377 0.00406 0.00604 Eigenvalues --- 0.00671 0.01158 0.03449 0.03757 0.04067 Eigenvalues --- 0.04652 0.04822 0.05255 0.05589 0.05643 Eigenvalues --- 0.05708 0.05793 0.07624 0.07846 0.08495 Eigenvalues --- 0.12393 0.15907 0.15936 0.16000 0.16004 Eigenvalues --- 0.16049 0.16165 0.16794 0.17063 0.17655 Eigenvalues --- 0.19071 0.20417 0.22215 0.25363 0.27018 Eigenvalues --- 0.29020 0.29862 0.29945 0.32158 0.33859 Eigenvalues --- 0.33925 0.34035 0.34094 0.34136 0.34224 Eigenvalues --- 0.34289 0.34317 0.34440 0.34928 0.35122 Eigenvalues --- 0.36735 0.44179 0.53313 0.57589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.43577029D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14117 -0.12503 -0.00858 -0.00756 Iteration 1 RMS(Cart)= 0.00071355 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 -0.00001 0.00003 -0.00005 -0.00002 2.05945 R2 2.05903 -0.00001 0.00001 -0.00004 -0.00003 2.05901 R3 2.05898 -0.00002 0.00002 -0.00007 -0.00005 2.05894 R4 2.86874 -0.00001 0.00000 -0.00005 -0.00005 2.86869 R5 2.06535 0.00000 -0.00001 -0.00002 -0.00003 2.06531 R6 2.88045 -0.00002 -0.00001 -0.00008 -0.00009 2.88036 R7 2.69676 0.00000 0.00007 0.00003 0.00010 2.69686 R8 2.05911 -0.00001 0.00000 -0.00004 -0.00005 2.05906 R9 2.06527 -0.00002 0.00001 -0.00008 -0.00006 2.06521 R10 2.87257 -0.00001 0.00003 -0.00004 -0.00001 2.87257 R11 2.05742 -0.00001 0.00000 -0.00004 -0.00004 2.05738 R12 2.85642 0.00001 0.00003 0.00002 0.00005 2.85648 R13 2.76215 -0.00004 0.00000 -0.00016 -0.00016 2.76199 R14 2.06114 -0.00001 0.00001 -0.00004 -0.00004 2.06110 R15 2.05714 -0.00002 0.00002 -0.00006 -0.00004 2.05710 R16 2.05717 -0.00001 0.00002 -0.00004 -0.00003 2.05714 R17 2.69605 0.00002 -0.00002 0.00002 0.00000 2.69604 R18 1.81777 -0.00006 0.00005 -0.00013 -0.00008 1.81769 R19 2.45611 0.00003 0.00014 0.00005 0.00020 2.45631 A1 1.88354 0.00000 -0.00003 0.00000 -0.00003 1.88351 A2 1.89129 0.00000 0.00001 -0.00002 -0.00001 1.89128 A3 1.92156 -0.00001 0.00001 -0.00005 -0.00003 1.92153 A4 1.90480 0.00000 0.00002 0.00000 0.00002 1.90482 A5 1.93229 0.00000 -0.00002 0.00002 0.00000 1.93230 A6 1.92927 0.00000 0.00001 0.00004 0.00006 1.92933 A7 1.90611 0.00000 -0.00001 0.00012 0.00011 1.90622 A8 1.95846 0.00002 -0.00001 0.00011 0.00010 1.95856 A9 1.95868 -0.00001 -0.00001 -0.00012 -0.00013 1.95854 A10 1.91397 0.00000 0.00002 0.00008 0.00010 1.91408 A11 1.75491 0.00000 -0.00001 0.00000 -0.00002 1.75489 A12 1.96034 -0.00002 0.00002 -0.00018 -0.00015 1.96019 A13 1.91343 0.00001 -0.00002 0.00007 0.00006 1.91349 A14 1.88704 0.00000 0.00003 -0.00008 -0.00005 1.88699 A15 1.98916 -0.00001 -0.00004 -0.00008 -0.00012 1.98904 A16 1.87782 0.00000 0.00002 0.00006 0.00009 1.87790 A17 1.89146 0.00001 0.00001 0.00008 0.00009 1.89155 A18 1.90192 0.00000 -0.00001 -0.00005 -0.00006 1.90185 A19 1.92569 0.00000 -0.00001 -0.00002 -0.00003 1.92566 A20 2.00765 -0.00002 0.00000 -0.00012 -0.00013 2.00752 A21 1.88801 0.00002 0.00005 0.00018 0.00022 1.88823 A22 1.93992 0.00000 -0.00003 -0.00010 -0.00012 1.93980 A23 1.85248 0.00000 0.00000 0.00005 0.00005 1.85253 A24 1.84085 0.00000 0.00000 0.00004 0.00004 1.84089 A25 1.93961 0.00001 0.00001 0.00008 0.00010 1.93970 A26 1.91375 -0.00001 -0.00001 -0.00005 -0.00006 1.91369 A27 1.92812 -0.00001 -0.00002 -0.00008 -0.00010 1.92802 A28 1.89888 0.00000 0.00002 0.00003 0.00005 1.89893 A29 1.89670 0.00000 -0.00001 0.00000 -0.00002 1.89668 A30 1.88570 0.00001 0.00001 0.00002 0.00003 1.88572 A31 1.90032 -0.00003 -0.00002 -0.00002 -0.00003 1.90028 A32 1.77070 0.00003 -0.00007 0.00029 0.00022 1.77092 A33 1.95971 -0.00001 -0.00002 -0.00005 -0.00007 1.95964 D1 -1.08548 0.00000 0.00000 -0.00007 -0.00006 -1.08555 D2 1.04059 0.00001 0.00002 0.00019 0.00021 1.04080 D3 -3.01578 0.00000 0.00003 -0.00006 -0.00003 -3.01581 D4 3.11641 0.00000 0.00005 -0.00005 0.00000 3.11641 D5 -1.04070 0.00001 0.00006 0.00021 0.00027 -1.04043 D6 1.18612 0.00000 0.00008 -0.00005 0.00003 1.18615 D7 1.00352 0.00000 0.00003 -0.00009 -0.00006 1.00346 D8 3.12960 0.00001 0.00004 0.00017 0.00021 3.12980 D9 -0.92678 -0.00001 0.00006 -0.00009 -0.00003 -0.92681 D10 0.90586 -0.00001 0.00005 0.00022 0.00027 0.90613 D11 -1.13656 -0.00001 0.00002 0.00015 0.00016 -1.13640 D12 3.02917 0.00000 0.00003 0.00032 0.00035 3.02952 D13 3.02744 0.00001 0.00005 0.00050 0.00054 3.02798 D14 0.98502 0.00000 0.00001 0.00043 0.00044 0.98546 D15 -1.13243 0.00001 0.00002 0.00061 0.00063 -1.13181 D16 -1.32006 0.00000 0.00005 0.00044 0.00050 -1.31956 D17 2.92070 0.00000 0.00002 0.00037 0.00039 2.92109 D18 0.80325 0.00000 0.00003 0.00055 0.00058 0.80383 D19 -1.17956 0.00000 0.00001 0.00009 0.00010 -1.17946 D20 3.07982 0.00000 0.00003 0.00000 0.00004 3.07986 D21 1.04625 0.00000 0.00001 -0.00002 -0.00001 1.04624 D22 -1.16609 0.00000 0.00006 -0.00032 -0.00026 -1.16635 D23 1.04534 -0.00001 0.00001 -0.00057 -0.00056 1.04478 D24 3.09773 -0.00001 0.00004 -0.00047 -0.00043 3.09730 D25 0.96933 0.00000 0.00002 -0.00022 -0.00020 0.96913 D26 -3.10242 0.00000 -0.00003 -0.00047 -0.00050 -3.10292 D27 -1.05004 0.00000 0.00000 -0.00037 -0.00037 -1.05041 D28 3.00792 0.00001 0.00005 -0.00013 -0.00008 3.00784 D29 -1.06383 0.00000 0.00000 -0.00038 -0.00038 -1.06421 D30 0.98855 0.00000 0.00003 -0.00028 -0.00025 0.98831 D31 0.90351 0.00000 -0.00032 -0.00119 -0.00151 0.90200 D32 -1.19647 0.00000 -0.00035 -0.00125 -0.00160 -1.19807 D33 3.01029 0.00000 -0.00035 -0.00119 -0.00154 3.00875 D34 3.10766 -0.00001 -0.00037 -0.00140 -0.00177 3.10589 D35 1.00768 -0.00001 -0.00040 -0.00146 -0.00185 1.00583 D36 -1.06874 -0.00001 -0.00039 -0.00140 -0.00179 -1.07053 D37 -1.17531 -0.00001 -0.00038 -0.00137 -0.00175 -1.17706 D38 3.00789 -0.00001 -0.00041 -0.00142 -0.00183 3.00606 D39 0.93147 -0.00001 -0.00041 -0.00136 -0.00177 0.92970 D40 1.23758 0.00001 -0.00017 -0.00043 -0.00060 1.23698 D41 -0.82904 -0.00001 -0.00018 -0.00052 -0.00070 -0.82973 D42 -2.88893 -0.00001 -0.00015 -0.00045 -0.00060 -2.88953 D43 1.91223 0.00000 -0.00049 -0.00039 -0.00087 1.91136 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003937 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-8.770459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.205347 0.603395 2.257922 2 6 0 -2.414995 0.185996 1.273277 3 1 0 -2.483820 -0.896560 1.375838 4 1 0 -3.374472 0.574282 0.933071 5 6 0 -1.312295 0.564152 0.300904 6 1 0 -1.281692 1.651678 0.196909 7 6 0 0.051863 0.053086 0.749385 8 1 0 -0.009182 -1.013412 0.964104 9 1 0 0.316785 0.562649 1.679176 10 6 0 1.159194 0.274477 -0.268209 11 1 0 0.984868 -0.332491 -1.155061 12 6 0 1.409468 1.718935 -0.636696 13 1 0 1.548433 2.333540 0.253556 14 1 0 0.562145 2.104875 -1.200682 15 1 0 2.297102 1.804196 -1.261093 16 8 0 -1.620178 0.182130 -1.039219 17 8 0 -1.622701 -1.242018 -1.124247 18 1 0 -2.559903 -1.425000 -1.239929 19 8 0 2.413231 -0.203142 0.311014 20 8 0 2.452323 -1.499251 0.401090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089816 0.000000 3 H 1.762239 1.089579 0.000000 4 H 1.767182 1.089543 1.775578 0.000000 5 C 2.151511 1.518044 2.159081 2.156922 0.000000 6 H 2.489942 2.142701 3.054260 2.466261 1.092916 7 C 2.770112 2.525374 2.779201 3.470613 1.524221 8 H 3.018472 2.705938 2.511377 3.721144 2.150963 9 H 2.588003 2.787337 3.172491 3.765925 2.133902 10 C 4.220150 3.893435 4.164826 4.699690 2.552658 11 H 4.764642 4.210074 4.330753 4.917965 2.863697 12 C 4.763416 4.541412 5.103803 5.163379 3.101712 13 H 4.593664 4.621746 5.286977 5.271786 3.364037 14 H 4.677115 4.320409 4.992492 4.732079 2.853440 15 H 5.839301 5.589764 6.091363 6.204337 4.123747 16 O 3.375060 2.445279 2.782436 2.668569 1.427117 17 O 3.896677 2.900875 2.666701 3.255795 2.321563 18 H 4.058948 2.988731 2.669695 3.063100 2.808455 19 O 5.076635 4.938537 5.059229 5.872721 3.803734 20 O 5.437172 5.224132 5.067434 6.207583 4.294185 6 7 8 9 10 6 H 0.000000 7 C 2.153856 0.000000 8 H 3.051323 1.089609 0.000000 9 H 2.436848 1.092863 1.761122 0.000000 10 C 2.840941 1.520097 2.131280 2.141262 0.000000 11 H 3.301825 2.155478 2.437755 3.046393 1.088718 12 C 2.818114 2.557219 3.469993 2.809665 1.511582 13 H 2.911658 2.772371 3.759405 2.585614 2.159511 14 H 2.357623 2.876281 3.838805 3.276011 2.139237 15 H 3.867402 3.485614 4.267243 3.756098 2.149580 16 O 1.949912 2.451831 2.835124 3.359508 2.885809 17 O 3.199252 2.827005 2.648946 3.857151 3.281996 18 H 3.628260 3.600476 3.396077 4.554916 4.202874 19 O 4.135920 2.415344 2.636504 2.617898 1.461584 20 O 4.890084 2.879804 2.571388 3.231944 2.294832 11 12 13 14 15 11 H 0.000000 12 C 2.158087 0.000000 13 H 3.067496 1.090687 0.000000 14 H 2.474173 1.088571 1.771966 0.000000 15 H 2.509708 1.088593 1.770557 1.761855 0.000000 16 O 2.657916 3.420899 4.042268 2.912997 4.245634 17 O 2.761812 4.266029 4.973836 3.997635 4.966186 18 H 3.710281 5.099425 5.765028 4.712616 5.832551 19 O 2.050934 2.366448 2.680659 3.322453 2.552335 20 O 2.436465 3.538541 3.940694 4.373577 3.701312 16 17 18 19 20 16 O 0.000000 17 O 1.426685 0.000000 18 H 1.872494 0.961880 0.000000 19 O 4.270826 4.407719 5.350741 0.000000 20 O 4.635385 4.358744 5.274549 1.299824 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 -2.189999 0.437916 2.313832 2 6 0 -2.406166 0.081671 1.306826 3 1 0 -2.467886 -1.005591 1.341952 4 1 0 -3.370881 0.484481 0.999952 5 6 0 -1.314486 0.526850 0.350527 6 1 0 -1.291027 1.618924 0.314612 7 6 0 0.056567 -0.002741 0.754255 8 1 0 0.003551 -1.080950 0.902252 9 1 0 0.326984 0.449265 1.711812 10 6 0 1.153363 0.288843 -0.257037 11 1 0 0.974482 -0.262496 -1.178630 12 6 0 1.392051 1.755074 -0.536456 13 1 0 1.535561 2.313600 0.389315 14 1 0 0.537471 2.170253 -1.067782 15 1 0 2.273497 1.884808 -1.161962 16 8 0 -1.632301 0.227551 -1.008178 17 8 0 -1.627473 -1.188468 -1.182242 18 1 0 -2.564624 -1.369711 -1.301026 19 8 0 2.415294 -0.216242 0.280222 20 8 0 2.462590 -1.515178 0.288572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3560685 0.9421312 0.8900727 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.3116559645 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.2992157254 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000011 -0.000019 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) = -497.865800946 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000003118 0.000000588 -0.000003363 2 6 0.000001144 0.000000439 0.000004733 3 1 -0.000002588 0.000002146 -0.000001388 4 1 0.000003986 -0.000001139 -0.000000935 5 6 -0.000005728 -0.000010053 0.000014074 6 1 0.000001804 0.000003618 -0.000004391 7 6 0.000009246 0.000003561 -0.000006803 8 1 -0.000002837 0.000000199 0.000002560 9 1 0.000000885 -0.000001408 0.000002929 10 6 0.000018391 -0.000014950 0.000010405 11 1 -0.000004933 0.000000492 -0.000004188 12 6 -0.000002462 0.000007170 0.000001733 13 1 -0.000003668 0.000004395 -0.000001418 14 1 0.000005327 -0.000004089 -0.000000786 15 1 0.000001443 -0.000000524 0.000003349 16 8 -0.000004906 -0.000002706 -0.000010295 17 8 -0.000003524 -0.000005351 -0.000000422 18 1 0.000010422 0.000009055 0.000000216 19 8 -0.000016378 -0.000048126 -0.000004519 20 8 -0.000002506 0.000056683 -0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056683 RMS 0.000011311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056553 RMS 0.000006912 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= -1.05D-07 DEPred=-8.77D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.66D-03 DXMaxT set to 5.04D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00239 0.00312 0.00373 0.00405 0.00606 Eigenvalues --- 0.00678 0.01160 0.03449 0.03766 0.04220 Eigenvalues --- 0.04647 0.04863 0.05255 0.05600 0.05643 Eigenvalues --- 0.05726 0.05785 0.07631 0.07846 0.08492 Eigenvalues --- 0.12389 0.15862 0.15919 0.16000 0.16023 Eigenvalues --- 0.16077 0.16171 0.16885 0.17065 0.17634 Eigenvalues --- 0.19088 0.20693 0.22220 0.26253 0.27287 Eigenvalues --- 0.29080 0.29825 0.29936 0.31971 0.33898 Eigenvalues --- 0.33924 0.33995 0.34103 0.34151 0.34208 Eigenvalues --- 0.34261 0.34307 0.34422 0.34604 0.35119 Eigenvalues --- 0.37104 0.44126 0.52600 0.65028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.63167032D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20922 -0.20358 -0.00619 -0.00042 0.00097 Iteration 1 RMS(Cart)= 0.00040415 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00000 -0.00001 0.00000 -0.00001 2.05945 R2 2.05901 0.00000 -0.00001 0.00000 -0.00001 2.05900 R3 2.05894 0.00000 -0.00001 -0.00001 -0.00002 2.05892 R4 2.86869 0.00000 -0.00002 0.00000 -0.00001 2.86868 R5 2.06531 0.00000 -0.00001 0.00001 0.00000 2.06531 R6 2.88036 0.00000 -0.00002 0.00001 -0.00002 2.88034 R7 2.69686 0.00001 0.00002 0.00003 0.00006 2.69692 R8 2.05906 0.00000 -0.00001 0.00000 -0.00001 2.05905 R9 2.06521 0.00000 -0.00001 0.00001 0.00000 2.06521 R10 2.87257 0.00000 0.00000 0.00000 -0.00001 2.87256 R11 2.05738 0.00000 -0.00001 0.00002 0.00001 2.05739 R12 2.85648 0.00001 0.00001 0.00003 0.00004 2.85652 R13 2.76199 -0.00002 -0.00003 -0.00008 -0.00011 2.76188 R14 2.06110 0.00000 -0.00001 0.00001 0.00000 2.06110 R15 2.05710 0.00000 -0.00001 -0.00001 -0.00002 2.05708 R16 2.05714 0.00000 -0.00001 0.00000 0.00000 2.05714 R17 2.69604 0.00000 0.00001 -0.00005 -0.00004 2.69600 R18 1.81769 -0.00001 -0.00002 -0.00001 -0.00003 1.81766 R19 2.45631 -0.00006 0.00005 -0.00009 -0.00004 2.45627 A1 1.88351 0.00000 -0.00001 0.00001 0.00001 1.88351 A2 1.89128 0.00000 0.00000 -0.00001 -0.00001 1.89127 A3 1.92153 0.00000 -0.00001 0.00002 0.00002 1.92154 A4 1.90482 0.00000 0.00000 -0.00001 0.00000 1.90481 A5 1.93230 0.00000 0.00000 0.00002 0.00002 1.93231 A6 1.92933 0.00000 0.00001 -0.00003 -0.00002 1.92930 A7 1.90622 0.00000 0.00002 -0.00001 0.00001 1.90623 A8 1.95856 0.00000 0.00002 0.00004 0.00006 1.95862 A9 1.95854 0.00000 -0.00003 0.00005 0.00002 1.95856 A10 1.91408 0.00000 0.00002 -0.00004 -0.00002 1.91406 A11 1.75489 0.00000 0.00000 -0.00006 -0.00006 1.75482 A12 1.96019 0.00000 -0.00003 0.00001 -0.00002 1.96017 A13 1.91349 0.00000 0.00001 -0.00002 -0.00001 1.91348 A14 1.88699 0.00000 -0.00001 0.00002 0.00001 1.88700 A15 1.98904 0.00000 -0.00003 -0.00001 -0.00003 1.98901 A16 1.87790 0.00000 0.00002 -0.00002 -0.00001 1.87790 A17 1.89155 0.00000 0.00002 0.00003 0.00005 1.89160 A18 1.90185 0.00000 -0.00001 0.00000 -0.00001 1.90184 A19 1.92566 0.00000 -0.00001 0.00001 0.00000 1.92566 A20 2.00752 0.00000 -0.00003 -0.00001 -0.00003 2.00749 A21 1.88823 0.00000 0.00005 -0.00002 0.00003 1.88827 A22 1.93980 0.00000 -0.00003 -0.00002 -0.00005 1.93975 A23 1.85253 0.00000 0.00001 0.00004 0.00005 1.85257 A24 1.84089 0.00000 0.00001 0.00001 0.00002 1.84090 A25 1.93970 0.00001 0.00002 0.00006 0.00007 1.93978 A26 1.91369 0.00000 -0.00001 -0.00003 -0.00004 1.91366 A27 1.92802 0.00000 -0.00002 -0.00002 -0.00004 1.92798 A28 1.89893 0.00000 0.00001 0.00000 0.00001 1.89894 A29 1.89668 0.00000 0.00000 0.00000 -0.00001 1.89668 A30 1.88572 0.00000 0.00001 -0.00001 0.00000 1.88572 A31 1.90028 0.00000 -0.00001 0.00001 0.00001 1.90029 A32 1.77092 -0.00001 0.00004 -0.00011 -0.00007 1.77084 A33 1.95964 0.00000 -0.00002 0.00001 -0.00001 1.95962 D1 -1.08555 0.00000 -0.00001 0.00004 0.00003 -1.08552 D2 1.04080 0.00000 0.00004 0.00001 0.00005 1.04085 D3 -3.01581 0.00000 0.00000 0.00009 0.00009 -3.01572 D4 3.11641 0.00000 0.00000 0.00000 0.00000 3.11641 D5 -1.04043 0.00000 0.00005 -0.00003 0.00002 -1.04040 D6 1.18615 0.00000 0.00001 0.00005 0.00006 1.18621 D7 1.00346 0.00000 -0.00001 0.00002 0.00001 1.00347 D8 3.12980 0.00000 0.00004 -0.00001 0.00003 3.12983 D9 -0.92681 0.00000 0.00000 0.00007 0.00007 -0.92674 D10 0.90613 0.00000 0.00006 0.00000 0.00006 0.90619 D11 -1.13640 0.00000 0.00004 0.00003 0.00006 -1.13633 D12 3.02952 0.00000 0.00008 0.00002 0.00010 3.02962 D13 3.02798 0.00000 0.00011 -0.00002 0.00009 3.02808 D14 0.98546 0.00000 0.00009 0.00001 0.00010 0.98556 D15 -1.13181 0.00000 0.00013 0.00000 0.00013 -1.13168 D16 -1.31956 0.00000 0.00010 -0.00011 0.00000 -1.31957 D17 2.92109 0.00000 0.00008 -0.00008 0.00000 2.92110 D18 0.80383 0.00000 0.00012 -0.00008 0.00003 0.80386 D19 -1.17946 0.00000 0.00002 -0.00011 -0.00009 -1.17955 D20 3.07986 0.00000 0.00001 -0.00008 -0.00007 3.07979 D21 1.04624 0.00000 0.00001 -0.00001 -0.00001 1.04623 D22 -1.16635 0.00000 -0.00005 -0.00016 -0.00021 -1.16656 D23 1.04478 0.00000 -0.00011 -0.00020 -0.00031 1.04447 D24 3.09730 0.00000 -0.00008 -0.00020 -0.00029 3.09701 D25 0.96913 0.00000 -0.00004 -0.00016 -0.00021 0.96892 D26 -3.10292 0.00000 -0.00010 -0.00020 -0.00030 -3.10323 D27 -1.05041 0.00000 -0.00007 -0.00021 -0.00028 -1.05069 D28 3.00784 0.00000 -0.00001 -0.00018 -0.00019 3.00765 D29 -1.06421 0.00000 -0.00008 -0.00021 -0.00029 -1.06450 D30 0.98831 0.00000 -0.00005 -0.00022 -0.00027 0.98804 D31 0.90200 0.00000 -0.00032 -0.00061 -0.00093 0.90106 D32 -1.19807 0.00000 -0.00034 -0.00063 -0.00097 -1.19904 D33 3.00875 0.00000 -0.00033 -0.00059 -0.00092 3.00784 D34 3.10589 0.00000 -0.00037 -0.00063 -0.00101 3.10489 D35 1.00583 0.00000 -0.00039 -0.00065 -0.00104 1.00479 D36 -1.07053 0.00000 -0.00038 -0.00061 -0.00099 -1.07153 D37 -1.17706 0.00000 -0.00037 -0.00059 -0.00097 -1.17802 D38 3.00606 0.00000 -0.00039 -0.00061 -0.00100 3.00506 D39 0.92970 0.00000 -0.00038 -0.00057 -0.00095 0.92875 D40 1.23698 0.00000 -0.00012 -0.00023 -0.00036 1.23663 D41 -0.82973 0.00000 -0.00014 -0.00025 -0.00040 -0.83013 D42 -2.88953 0.00000 -0.00012 -0.00025 -0.00037 -2.88990 D43 1.91136 0.00000 -0.00011 0.00024 0.00012 1.91148 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002323 0.001800 NO RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.729982D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.205233 0.603389 2.258051 2 6 0 -2.414911 0.186050 1.273392 3 1 0 -2.483876 -0.896496 1.375909 4 1 0 -3.374329 0.574465 0.933196 5 6 0 -1.312182 0.564122 0.301030 6 1 0 -1.281446 1.651649 0.197084 7 6 0 0.051945 0.052885 0.749381 8 1 0 -0.009192 -1.013629 0.963964 9 1 0 0.316961 0.562298 1.679227 10 6 0 1.159226 0.274375 -0.268242 11 1 0 0.984920 -0.332598 -1.155100 12 6 0 1.409252 1.718884 -0.636791 13 1 0 1.547204 2.333777 0.253417 14 1 0 0.562275 2.104331 -1.201615 15 1 0 2.297392 1.804335 -1.260438 16 8 0 -1.620143 0.182279 -1.039160 17 8 0 -1.622772 -1.241834 -1.124370 18 1 0 -2.559976 -1.424655 -1.240156 19 8 0 2.413308 -0.203027 0.310914 20 8 0 2.452401 -1.499083 0.401419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089812 0.000000 3 H 1.762234 1.089574 0.000000 4 H 1.767162 1.089533 1.775563 0.000000 5 C 2.151514 1.518038 2.159083 2.156894 0.000000 6 H 2.489944 2.142700 3.054261 2.466241 1.092916 7 C 2.770197 2.525411 2.779254 3.470617 1.524212 8 H 3.018610 2.706005 2.511470 3.721174 2.150944 9 H 2.588086 2.787362 3.172502 3.765943 2.133901 10 C 4.220189 3.893443 4.164897 4.699641 2.552623 11 H 4.764740 4.210157 4.330882 4.918007 2.863756 12 C 4.763291 4.541212 5.103687 5.163061 3.101481 13 H 4.592775 4.620762 5.286233 5.270556 3.363039 14 H 4.677736 4.320775 4.992758 4.732310 2.853730 15 H 5.839150 5.589717 6.091415 6.204275 4.123752 16 O 3.375095 2.445316 2.782508 2.668551 1.427149 17 O 3.896779 2.900966 2.666863 3.255836 2.321574 18 H 4.059096 2.988869 2.669933 3.063186 2.808466 19 O 5.076669 4.938567 5.059400 5.872688 3.803668 20 O 5.437005 5.224054 5.067502 6.207509 4.294063 6 7 8 9 10 6 H 0.000000 7 C 2.153836 0.000000 8 H 3.051302 1.089604 0.000000 9 H 2.436871 1.092862 1.761114 0.000000 10 C 2.840826 1.520094 2.131311 2.141249 0.000000 11 H 3.301826 2.155479 2.437723 3.046378 1.088722 12 C 2.817752 2.557207 3.470018 2.809756 1.511604 13 H 2.910280 2.772047 3.759305 2.585454 2.159581 14 H 2.358089 2.876673 3.839008 3.276781 2.139223 15 H 3.867268 3.485538 4.267225 3.755848 2.149570 16 O 1.949888 2.451836 2.835113 3.359525 2.885773 17 O 3.199217 2.826998 2.648935 3.857150 3.281975 18 H 3.628216 3.600488 3.396114 4.554947 4.202831 19 O 4.135697 2.415322 2.636675 2.617761 1.461525 20 O 4.889835 2.879561 2.571296 3.231438 2.294755 11 12 13 14 15 11 H 0.000000 12 C 2.158074 0.000000 13 H 3.067513 1.090685 0.000000 14 H 2.473745 1.088561 1.771961 0.000000 15 H 2.510012 1.088590 1.770550 1.761843 0.000000 16 O 2.657987 3.420568 4.041260 2.912666 4.245834 17 O 2.761831 4.265765 4.973131 3.997151 4.966421 18 H 3.710271 5.099084 5.764157 4.712078 5.832737 19 O 2.050922 2.366435 2.681196 3.322344 2.551878 20 O 2.436584 3.538553 3.941079 4.373430 3.701131 16 17 18 19 20 16 O 0.000000 17 O 1.426662 0.000000 18 H 1.872412 0.961864 0.000000 19 O 4.270818 4.407846 5.350865 0.000000 20 O 4.635500 4.359042 5.274868 1.299801 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 -2.189863 0.436879 2.314158 2 6 0 -2.406072 0.081087 1.307006 3 1 0 -2.467896 -1.006179 1.341661 4 1 0 -3.370749 0.484115 1.000331 5 6 0 -1.314398 0.526596 0.350863 6 1 0 -1.290843 1.618684 0.315428 7 6 0 0.056650 -0.003273 0.754209 8 1 0 0.003579 -1.081550 0.901646 9 1 0 0.327168 0.448210 1.711983 10 6 0 1.153362 0.288848 -0.257015 11 1 0 0.974498 -0.262136 -1.178828 12 6 0 1.391747 1.755250 -0.535916 13 1 0 1.534244 2.313699 0.390056 14 1 0 0.537482 2.170174 -1.067927 15 1 0 2.273686 1.885407 -1.160633 16 8 0 -1.632315 0.228008 -1.008007 17 8 0 -1.627551 -1.187897 -1.182811 18 1 0 -2.564704 -1.368957 -1.301739 19 8 0 2.415366 -0.216186 0.279962 20 8 0 2.462709 -1.515099 0.288228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3561450 0.9421147 0.8901088 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.3160830442 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.3036424804 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 -0.000013 -0.000018 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) = -497.865800961 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000000107 0.000001441 -0.000001358 2 6 0.000004019 -0.000002837 0.000000973 3 1 -0.000002175 -0.000001982 -0.000001372 4 1 -0.000002102 0.000000569 -0.000002676 5 6 -0.000005093 0.000001618 -0.000006440 6 1 0.000001784 0.000005233 0.000000042 7 6 0.000000601 0.000000718 -0.000006085 8 1 0.000000196 -0.000002823 0.000002833 9 1 0.000000333 0.000000087 0.000002840 10 6 0.000001095 0.000007390 0.000001307 11 1 -0.000001178 -0.000001174 -0.000002218 12 6 -0.000001335 -0.000002004 0.000001277 13 1 -0.000000930 0.000001985 0.000000981 14 1 -0.000001857 0.000000001 -0.000000995 15 1 0.000002319 -0.000000216 0.000000138 16 8 0.000003528 0.000013698 0.000007782 17 8 0.000000918 -0.000012454 0.000000199 18 1 -0.000002031 -0.000003639 -0.000001502 19 8 -0.000001036 -0.000036087 0.000003898 20 8 0.000003050 0.000030476 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036087 RMS 0.000007066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030117 RMS 0.000003982 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.47D-08 DEPred=-1.73D-08 R= 8.49D-01 Trust test= 8.49D-01 RLast= 3.13D-03 DXMaxT set to 5.04D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00206 0.00314 0.00376 0.00404 0.00609 Eigenvalues --- 0.00673 0.01165 0.03445 0.03754 0.04305 Eigenvalues --- 0.04718 0.04850 0.05255 0.05593 0.05642 Eigenvalues --- 0.05707 0.05788 0.07610 0.07849 0.08495 Eigenvalues --- 0.12387 0.15830 0.15927 0.16001 0.16024 Eigenvalues --- 0.16087 0.16152 0.16929 0.17376 0.17674 Eigenvalues --- 0.19099 0.20814 0.22191 0.26098 0.27858 Eigenvalues --- 0.29085 0.29900 0.30030 0.32302 0.33916 Eigenvalues --- 0.33950 0.34090 0.34149 0.34180 0.34237 Eigenvalues --- 0.34278 0.34330 0.34438 0.35102 0.36112 Eigenvalues --- 0.38891 0.44166 0.52355 0.59606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.28849239D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08750 -0.04375 -0.07976 0.03450 0.00151 Iteration 1 RMS(Cart)= 0.00011550 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 2.05945 0.00000 0.00000 0.00000 0.00000 2.05944 R2 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R3 2.05892 0.00000 0.00000 0.00001 0.00000 2.05892 R4 2.86868 0.00000 0.00001 -0.00002 -0.00001 2.86866 R5 2.06531 0.00001 0.00000 0.00001 0.00001 2.06533 R6 2.88034 0.00000 0.00000 0.00000 0.00000 2.88034 R7 2.69692 -0.00001 -0.00001 0.00000 -0.00001 2.69691 R8 2.05905 0.00000 0.00000 0.00000 0.00001 2.05906 R9 2.06521 0.00000 0.00000 0.00001 0.00001 2.06522 R10 2.87256 0.00000 0.00000 0.00000 -0.00001 2.87256 R11 2.05739 0.00000 0.00000 0.00000 0.00001 2.05739 R12 2.85652 0.00000 0.00000 0.00000 0.00000 2.85652 R13 2.76188 0.00000 -0.00002 0.00002 0.00000 2.76189 R14 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R15 2.05708 0.00000 -0.00001 0.00001 0.00000 2.05709 R16 2.05714 0.00000 0.00000 0.00001 0.00000 2.05714 R17 2.69600 0.00002 -0.00001 0.00005 0.00004 2.69604 R18 1.81766 0.00000 -0.00001 0.00001 0.00000 1.81766 R19 2.45627 -0.00003 -0.00003 -0.00002 -0.00005 2.45622 A1 1.88351 0.00000 0.00000 0.00002 0.00002 1.88353 A2 1.89127 0.00000 0.00000 0.00001 0.00000 1.89127 A3 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A4 1.90481 0.00000 0.00000 0.00000 -0.00001 1.90480 A5 1.93231 0.00000 0.00001 0.00000 0.00001 1.93232 A6 1.92930 0.00000 0.00000 -0.00001 -0.00002 1.92929 A7 1.90623 0.00000 0.00001 0.00000 0.00002 1.90624 A8 1.95862 0.00000 0.00001 -0.00001 0.00000 1.95862 A9 1.95856 0.00000 0.00000 -0.00001 -0.00002 1.95855 A10 1.91406 0.00000 0.00000 -0.00001 -0.00001 1.91405 A11 1.75482 0.00000 0.00000 0.00003 0.00002 1.75485 A12 1.96017 0.00000 -0.00002 0.00000 -0.00001 1.96016 A13 1.91348 0.00000 0.00001 0.00000 0.00001 1.91349 A14 1.88700 0.00000 -0.00001 0.00001 0.00000 1.88700 A15 1.98901 0.00000 0.00000 -0.00001 -0.00001 1.98901 A16 1.87790 0.00000 0.00000 -0.00001 -0.00002 1.87788 A17 1.89160 0.00000 0.00001 0.00002 0.00002 1.89162 A18 1.90184 0.00000 0.00000 -0.00001 -0.00001 1.90183 A19 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A20 2.00749 0.00000 -0.00001 -0.00001 -0.00002 2.00747 A21 1.88827 0.00000 0.00000 0.00000 0.00000 1.88827 A22 1.93975 0.00000 0.00000 -0.00001 -0.00002 1.93973 A23 1.85257 0.00000 0.00001 0.00000 0.00001 1.85258 A24 1.84090 0.00000 0.00000 0.00002 0.00003 1.84093 A25 1.93978 0.00000 0.00001 0.00001 0.00002 1.93980 A26 1.91366 0.00000 -0.00001 0.00000 -0.00001 1.91365 A27 1.92798 0.00000 0.00000 -0.00001 -0.00001 1.92797 A28 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A29 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A30 1.88572 0.00000 0.00000 0.00001 0.00001 1.88573 A31 1.90029 0.00000 0.00000 -0.00001 -0.00001 1.90028 A32 1.77084 0.00000 0.00003 -0.00002 0.00000 1.77085 A33 1.95962 0.00001 0.00000 0.00004 0.00004 1.95967 D1 -1.08552 0.00000 0.00000 0.00000 0.00000 -1.08552 D2 1.04085 0.00000 0.00002 -0.00001 0.00000 1.04085 D3 -3.01572 0.00000 -0.00001 -0.00002 -0.00003 -3.01575 D4 3.11641 0.00000 -0.00001 -0.00002 -0.00003 3.11638 D5 -1.04040 0.00000 0.00001 -0.00003 -0.00003 -1.04043 D6 1.18621 0.00000 -0.00001 -0.00004 -0.00006 1.18615 D7 1.00347 0.00000 -0.00001 0.00000 -0.00001 1.00345 D8 3.12983 0.00000 0.00001 -0.00002 -0.00001 3.12983 D9 -0.92674 0.00000 -0.00001 -0.00003 -0.00004 -0.92678 D10 0.90619 0.00000 0.00000 0.00003 0.00003 0.90621 D11 -1.13633 0.00000 0.00001 0.00004 0.00004 -1.13629 D12 3.02962 0.00000 0.00001 0.00004 0.00006 3.02968 D13 3.02808 0.00000 0.00003 0.00002 0.00005 3.02812 D14 0.98556 0.00000 0.00003 0.00003 0.00006 0.98562 D15 -1.13168 0.00000 0.00004 0.00004 0.00008 -1.13160 D16 -1.31957 0.00000 0.00001 0.00005 0.00006 -1.31951 D17 2.92110 0.00000 0.00002 0.00006 0.00008 2.92117 D18 0.80386 0.00000 0.00003 0.00007 0.00009 0.80395 D19 -1.17955 0.00000 -0.00001 0.00006 0.00005 -1.17950 D20 3.07979 0.00000 -0.00002 0.00005 0.00003 3.07981 D21 1.04623 0.00000 -0.00001 0.00004 0.00003 1.04626 D22 -1.16656 0.00000 -0.00005 -0.00005 -0.00010 -1.16666 D23 1.04447 0.00000 -0.00006 -0.00007 -0.00014 1.04434 D24 3.09701 0.00000 -0.00007 -0.00005 -0.00011 3.09690 D25 0.96892 0.00000 -0.00003 -0.00004 -0.00007 0.96885 D26 -3.10323 0.00000 -0.00005 -0.00006 -0.00011 -3.10333 D27 -1.05069 0.00000 -0.00005 -0.00003 -0.00008 -1.05077 D28 3.00765 0.00000 -0.00003 -0.00005 -0.00009 3.00756 D29 -1.06450 0.00000 -0.00005 -0.00008 -0.00012 -1.06462 D30 0.98804 0.00000 -0.00005 -0.00005 -0.00010 0.98794 D31 0.90106 0.00000 -0.00008 -0.00011 -0.00019 0.90087 D32 -1.19904 0.00000 -0.00008 -0.00011 -0.00019 -1.19922 D33 3.00784 0.00000 -0.00007 -0.00011 -0.00018 3.00766 D34 3.10489 0.00000 -0.00009 -0.00013 -0.00022 3.10467 D35 1.00479 0.00000 -0.00009 -0.00013 -0.00022 1.00457 D36 -1.07153 0.00000 -0.00008 -0.00013 -0.00021 -1.07173 D37 -1.17802 0.00000 -0.00008 -0.00012 -0.00020 -1.17822 D38 3.00506 0.00000 -0.00007 -0.00012 -0.00020 3.00486 D39 0.92875 0.00000 -0.00007 -0.00012 -0.00019 0.92856 D40 1.23663 0.00000 -0.00003 0.00004 0.00001 1.23664 D41 -0.83013 0.00000 -0.00004 0.00004 0.00001 -0.83013 D42 -2.88990 0.00000 -0.00004 0.00005 0.00001 -2.88989 D43 1.91148 0.00000 -0.00001 0.00018 0.00016 1.91164 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.461556D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.518 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5242 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4271 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0929 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5201 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5116 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4615 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4267 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9172 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3618 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0963 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1377 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7134 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.541 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2187 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2205 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.2174 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6677 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.5441 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.3097 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.6343 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1171 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.9621 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5955 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.3808 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9674 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.3324 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.0207 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.1896 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1394 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.1447 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.476 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.1411 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6445 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.4652 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8013 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6717 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0439 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8786 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4619 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2782 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.1957 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.6362 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.7882 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.5573 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.6108 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.9647 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.4943 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3263 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.0982 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 51.9207 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.1071 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 173.5842 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 173.4961 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 56.4683 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -64.8404 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -75.6057 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 167.3665 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 46.0578 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.5834 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.4589 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 59.9447 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -66.8391 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 59.844 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 177.4458 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 55.5152 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -177.8017 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -60.1999 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 172.3255 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -60.9914 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 56.6104 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 51.627 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.6999 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.3363 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.8968 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.57 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.3939 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -67.4958 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.1774 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 53.2135 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 70.8535 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.563 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.5791 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 109.5199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.205233 0.603389 2.258051 2 6 0 -2.414911 0.186050 1.273392 3 1 0 -2.483876 -0.896496 1.375909 4 1 0 -3.374329 0.574465 0.933196 5 6 0 -1.312182 0.564122 0.301030 6 1 0 -1.281446 1.651649 0.197084 7 6 0 0.051945 0.052885 0.749381 8 1 0 -0.009192 -1.013629 0.963964 9 1 0 0.316961 0.562298 1.679227 10 6 0 1.159226 0.274375 -0.268242 11 1 0 0.984920 -0.332598 -1.155100 12 6 0 1.409252 1.718884 -0.636791 13 1 0 1.547204 2.333777 0.253417 14 1 0 0.562275 2.104331 -1.201615 15 1 0 2.297392 1.804335 -1.260438 16 8 0 -1.620143 0.182279 -1.039160 17 8 0 -1.622772 -1.241834 -1.124370 18 1 0 -2.559976 -1.424655 -1.240156 19 8 0 2.413308 -0.203027 0.310914 20 8 0 2.452401 -1.499083 0.401419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089812 0.000000 3 H 1.762234 1.089574 0.000000 4 H 1.767162 1.089533 1.775563 0.000000 5 C 2.151514 1.518038 2.159083 2.156894 0.000000 6 H 2.489944 2.142700 3.054261 2.466241 1.092916 7 C 2.770197 2.525411 2.779254 3.470617 1.524212 8 H 3.018610 2.706005 2.511470 3.721174 2.150944 9 H 2.588086 2.787362 3.172502 3.765943 2.133901 10 C 4.220189 3.893443 4.164897 4.699641 2.552623 11 H 4.764740 4.210157 4.330882 4.918007 2.863756 12 C 4.763291 4.541212 5.103687 5.163061 3.101481 13 H 4.592775 4.620762 5.286233 5.270556 3.363039 14 H 4.677736 4.320775 4.992758 4.732310 2.853730 15 H 5.839150 5.589717 6.091415 6.204275 4.123752 16 O 3.375095 2.445316 2.782508 2.668551 1.427149 17 O 3.896779 2.900966 2.666863 3.255836 2.321574 18 H 4.059096 2.988869 2.669933 3.063186 2.808466 19 O 5.076669 4.938567 5.059400 5.872688 3.803668 20 O 5.437005 5.224054 5.067502 6.207509 4.294063 6 7 8 9 10 6 H 0.000000 7 C 2.153836 0.000000 8 H 3.051302 1.089604 0.000000 9 H 2.436871 1.092862 1.761114 0.000000 10 C 2.840826 1.520094 2.131311 2.141249 0.000000 11 H 3.301826 2.155479 2.437723 3.046378 1.088722 12 C 2.817752 2.557207 3.470018 2.809756 1.511604 13 H 2.910280 2.772047 3.759305 2.585454 2.159581 14 H 2.358089 2.876673 3.839008 3.276781 2.139223 15 H 3.867268 3.485538 4.267225 3.755848 2.149570 16 O 1.949888 2.451836 2.835113 3.359525 2.885773 17 O 3.199217 2.826998 2.648935 3.857150 3.281975 18 H 3.628216 3.600488 3.396114 4.554947 4.202831 19 O 4.135697 2.415322 2.636675 2.617761 1.461525 20 O 4.889835 2.879561 2.571296 3.231438 2.294755 11 12 13 14 15 11 H 0.000000 12 C 2.158074 0.000000 13 H 3.067513 1.090685 0.000000 14 H 2.473745 1.088561 1.771961 0.000000 15 H 2.510012 1.088590 1.770550 1.761843 0.000000 16 O 2.657987 3.420568 4.041260 2.912666 4.245834 17 O 2.761831 4.265765 4.973131 3.997151 4.966421 18 H 3.710271 5.099084 5.764157 4.712078 5.832737 19 O 2.050922 2.366435 2.681196 3.322344 2.551878 20 O 2.436584 3.538553 3.941079 4.373430 3.701131 16 17 18 19 20 16 O 0.000000 17 O 1.426662 0.000000 18 H 1.872412 0.961864 0.000000 19 O 4.270818 4.407846 5.350865 0.000000 20 O 4.635500 4.359042 5.274868 1.299801 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 -2.189863 0.436879 2.314158 2 6 0 -2.406072 0.081087 1.307006 3 1 0 -2.467896 -1.006179 1.341661 4 1 0 -3.370749 0.484115 1.000331 5 6 0 -1.314398 0.526596 0.350863 6 1 0 -1.290843 1.618684 0.315428 7 6 0 0.056650 -0.003273 0.754209 8 1 0 0.003579 -1.081550 0.901646 9 1 0 0.327168 0.448210 1.711983 10 6 0 1.153362 0.288848 -0.257015 11 1 0 0.974498 -0.262136 -1.178828 12 6 0 1.391747 1.755250 -0.535916 13 1 0 1.534244 2.313699 0.390056 14 1 0 0.537482 2.170174 -1.067927 15 1 0 2.273686 1.885407 -1.160633 16 8 0 -1.632315 0.228008 -1.008007 17 8 0 -1.627551 -1.187897 -1.182811 18 1 0 -2.564704 -1.368957 -1.301739 19 8 0 2.415366 -0.216186 0.279962 20 8 0 2.462709 -1.515099 0.288228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3561450 0.9421147 0.8901088 ********************************************************************** 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 -- -19.36543 -19.32158 -19.31798 -19.31400 -10.35656 Alpha occ. eigenvalues -- -10.35182 -10.29479 -10.28893 -10.28888 -1.30050 Alpha occ. eigenvalues -- -1.24459 -1.03058 -0.98705 -0.89177 -0.84996 Alpha occ. eigenvalues -- -0.80441 -0.72407 -0.68967 -0.63486 -0.61026 Alpha occ. eigenvalues -- -0.60031 -0.59151 -0.57187 -0.55227 -0.53649 Alpha occ. eigenvalues -- -0.52091 -0.49553 -0.48911 -0.48243 -0.47978 Alpha occ. eigenvalues -- -0.45035 -0.43841 -0.43049 -0.39788 -0.36912 Alpha occ. eigenvalues -- -0.36040 -0.35270 Alpha virt. eigenvalues -- 0.02482 0.03314 0.03725 0.04203 0.05194 Alpha virt. eigenvalues -- 0.05560 0.05847 0.06510 0.06779 0.07731 Alpha virt. eigenvalues -- 0.08235 0.09176 0.10595 0.10838 0.11148 Alpha virt. eigenvalues -- 0.11746 0.11887 0.12304 0.12684 0.12943 Alpha virt. eigenvalues -- 0.13806 0.14440 0.14608 0.14731 0.15398 Alpha virt. eigenvalues -- 0.15564 0.15856 0.16442 0.16744 0.17402 Alpha virt. eigenvalues -- 0.17595 0.18908 0.19671 0.20069 0.20709 Alpha virt. eigenvalues -- 0.21755 0.21962 0.22549 0.23013 0.23264 Alpha virt. eigenvalues -- 0.23617 0.24725 0.24843 0.25036 0.25518 Alpha virt. eigenvalues -- 0.26266 0.26607 0.27021 0.27556 0.27897 Alpha virt. eigenvalues -- 0.28663 0.29021 0.29381 0.29445 0.29943 Alpha virt. eigenvalues -- 0.30795 0.31389 0.31949 0.32152 0.32647 Alpha virt. eigenvalues -- 0.33266 0.33461 0.34228 0.34685 0.35641 Alpha virt. eigenvalues -- 0.36258 0.36464 0.37294 0.37971 0.38374 Alpha virt. eigenvalues -- 0.38889 0.39139 0.39387 0.40218 0.40536 Alpha virt. eigenvalues -- 0.40945 0.41314 0.41601 0.42135 0.42789 Alpha virt. eigenvalues -- 0.43037 0.43276 0.43900 0.44471 0.44749 Alpha virt. eigenvalues -- 0.45088 0.45536 0.46139 0.46925 0.47313 Alpha virt. eigenvalues -- 0.47517 0.48207 0.48889 0.49060 0.49709 Alpha virt. eigenvalues -- 0.50557 0.50894 0.51791 0.52438 0.52575 Alpha virt. eigenvalues -- 0.53077 0.53213 0.54042 0.54983 0.55924 Alpha virt. eigenvalues -- 0.56560 0.56827 0.57720 0.57988 0.58823 Alpha virt. eigenvalues -- 0.59314 0.59681 0.60302 0.61108 0.61562 Alpha virt. eigenvalues -- 0.62359 0.63155 0.64437 0.64994 0.65146 Alpha virt. eigenvalues -- 0.65733 0.66699 0.67273 0.67775 0.69777 Alpha virt. eigenvalues -- 0.70614 0.71098 0.71846 0.72840 0.73441 Alpha virt. eigenvalues -- 0.74134 0.74624 0.74940 0.75982 0.76262 Alpha virt. eigenvalues -- 0.76829 0.78225 0.78714 0.79753 0.80480 Alpha virt. eigenvalues -- 0.80896 0.81613 0.82098 0.82628 0.82746 Alpha virt. eigenvalues -- 0.83062 0.83279 0.83781 0.85198 0.85412 Alpha virt. eigenvalues -- 0.86222 0.87527 0.88205 0.88575 0.88716 Alpha virt. eigenvalues -- 0.89569 0.90008 0.90638 0.91500 0.91514 Alpha virt. eigenvalues -- 0.92361 0.92949 0.93680 0.94532 0.95323 Alpha virt. eigenvalues -- 0.95657 0.96758 0.97186 0.97577 0.97935 Alpha virt. eigenvalues -- 0.98619 0.99144 0.99812 1.01063 1.01764 Alpha virt. eigenvalues -- 1.02100 1.02798 1.03140 1.03663 1.04413 Alpha virt. eigenvalues -- 1.05290 1.06276 1.06398 1.07271 1.07496 Alpha virt. eigenvalues -- 1.07898 1.08465 1.09210 1.09765 1.10426 Alpha virt. eigenvalues -- 1.11311 1.13083 1.13156 1.13908 1.14620 Alpha virt. eigenvalues -- 1.15564 1.16681 1.17027 1.17612 1.18509 Alpha virt. eigenvalues -- 1.19497 1.20054 1.20878 1.21448 1.21881 Alpha virt. eigenvalues -- 1.22919 1.23815 1.24797 1.25059 1.26156 Alpha virt. eigenvalues -- 1.26734 1.28678 1.28776 1.29468 1.30296 Alpha virt. eigenvalues -- 1.31719 1.31900 1.32696 1.33492 1.33826 Alpha virt. eigenvalues -- 1.34890 1.35972 1.36605 1.36816 1.38425 Alpha virt. eigenvalues -- 1.39526 1.40714 1.40868 1.41359 1.42383 Alpha virt. eigenvalues -- 1.42953 1.44370 1.44819 1.46326 1.46634 Alpha virt. eigenvalues -- 1.47358 1.48373 1.49088 1.50042 1.50865 Alpha virt. eigenvalues -- 1.52008 1.53009 1.54330 1.54929 1.55592 Alpha virt. eigenvalues -- 1.55753 1.56422 1.57825 1.58425 1.58902 Alpha virt. eigenvalues -- 1.59202 1.60004 1.60691 1.61552 1.62192 Alpha virt. eigenvalues -- 1.62941 1.63315 1.64055 1.65105 1.65718 Alpha virt. eigenvalues -- 1.66782 1.67309 1.67935 1.68515 1.69286 Alpha virt. eigenvalues -- 1.70056 1.71349 1.72064 1.72770 1.72904 Alpha virt. eigenvalues -- 1.73453 1.74593 1.74909 1.76623 1.77044 Alpha virt. eigenvalues -- 1.78195 1.78831 1.79709 1.80109 1.81258 Alpha virt. eigenvalues -- 1.81453 1.82810 1.83317 1.84793 1.85747 Alpha virt. eigenvalues -- 1.87248 1.88018 1.88647 1.88794 1.89849 Alpha virt. eigenvalues -- 1.90885 1.91613 1.92440 1.93528 1.93925 Alpha virt. eigenvalues -- 1.94729 1.95776 1.98586 1.99908 2.00385 Alpha virt. eigenvalues -- 2.00811 2.01369 2.02726 2.03784 2.04701 Alpha virt. eigenvalues -- 2.06500 2.07572 2.09219 2.09693 2.10360 Alpha virt. eigenvalues -- 2.11482 2.11916 2.12606 2.12825 2.14140 Alpha virt. eigenvalues -- 2.15351 2.16797 2.17493 2.17942 2.18806 Alpha virt. eigenvalues -- 2.19346 2.20631 2.22165 2.23445 2.23771 Alpha virt. eigenvalues -- 2.25044 2.25829 2.27561 2.28367 2.29740 Alpha virt. eigenvalues -- 2.30347 2.33069 2.34560 2.35080 2.36444 Alpha virt. eigenvalues -- 2.37331 2.39122 2.40087 2.40893 2.42181 Alpha virt. eigenvalues -- 2.42777 2.43813 2.45777 2.46988 2.47776 Alpha virt. eigenvalues -- 2.49223 2.49754 2.51274 2.54945 2.55820 Alpha virt. eigenvalues -- 2.58048 2.59872 2.60681 2.63574 2.66160 Alpha virt. eigenvalues -- 2.67619 2.68481 2.70703 2.73124 2.74209 Alpha virt. eigenvalues -- 2.75039 2.77247 2.77917 2.80881 2.82042 Alpha virt. eigenvalues -- 2.83206 2.83853 2.86059 2.87379 2.90260 Alpha virt. eigenvalues -- 2.91557 2.94946 2.95951 2.98010 3.00772 Alpha virt. eigenvalues -- 3.01857 3.04291 3.06485 3.07503 3.09885 Alpha virt. eigenvalues -- 3.13513 3.14805 3.16447 3.19775 3.20074 Alpha virt. eigenvalues -- 3.20989 3.24224 3.25545 3.27143 3.28910 Alpha virt. eigenvalues -- 3.30044 3.31477 3.32088 3.34330 3.35382 Alpha virt. eigenvalues -- 3.37889 3.38943 3.40024 3.41176 3.43337 Alpha virt. eigenvalues -- 3.43983 3.45760 3.46639 3.48465 3.49810 Alpha virt. eigenvalues -- 3.50326 3.51794 3.52300 3.53149 3.54431 Alpha virt. eigenvalues -- 3.56149 3.57452 3.59385 3.61644 3.62536 Alpha virt. eigenvalues -- 3.64054 3.65646 3.67138 3.67398 3.67716 Alpha virt. eigenvalues -- 3.69286 3.70204 3.72049 3.73315 3.73966 Alpha virt. eigenvalues -- 3.74387 3.75478 3.76598 3.77861 3.78907 Alpha virt. eigenvalues -- 3.81803 3.83651 3.84267 3.84946 3.87631 Alpha virt. eigenvalues -- 3.89133 3.91051 3.91732 3.93322 3.94124 Alpha virt. eigenvalues -- 3.94676 3.95535 3.98145 3.98983 3.99772 Alpha virt. eigenvalues -- 4.02814 4.03735 4.04482 4.05388 4.06874 Alpha virt. eigenvalues -- 4.08644 4.09426 4.10378 4.10744 4.11703 Alpha virt. eigenvalues -- 4.13713 4.16559 4.17397 4.18478 4.20087 Alpha virt. eigenvalues -- 4.20813 4.21942 4.23830 4.25632 4.27171 Alpha virt. eigenvalues -- 4.29147 4.32040 4.32462 4.34275 4.35510 Alpha virt. eigenvalues -- 4.37250 4.38327 4.40835 4.41518 4.42465 Alpha virt. eigenvalues -- 4.45166 4.45752 4.47094 4.49428 4.49813 Alpha virt. eigenvalues -- 4.51898 4.52992 4.53984 4.56843 4.57273 Alpha virt. eigenvalues -- 4.58716 4.59568 4.60423 4.61814 4.63999 Alpha virt. eigenvalues -- 4.66063 4.67078 4.67410 4.69859 4.71857 Alpha virt. eigenvalues -- 4.71952 4.75052 4.77020 4.79000 4.80493 Alpha virt. eigenvalues -- 4.81410 4.81593 4.86170 4.86929 4.89691 Alpha virt. eigenvalues -- 4.89930 4.92361 4.95265 4.96762 4.97479 Alpha virt. eigenvalues -- 4.99150 4.99904 5.01709 5.03622 5.04849 Alpha virt. eigenvalues -- 5.06125 5.08494 5.11223 5.12089 5.12467 Alpha virt. eigenvalues -- 5.15427 5.16721 5.17857 5.19093 5.21073 Alpha virt. eigenvalues -- 5.21811 5.22294 5.24935 5.25567 5.27007 Alpha virt. eigenvalues -- 5.29525 5.31955 5.34372 5.34542 5.36735 Alpha virt. eigenvalues -- 5.39132 5.40364 5.44452 5.44971 5.48018 Alpha virt. eigenvalues -- 5.51361 5.54926 5.57039 5.57890 5.59308 Alpha virt. eigenvalues -- 5.61697 5.65954 5.66402 5.68348 5.69452 Alpha virt. eigenvalues -- 5.76127 5.81715 5.84213 5.86519 5.87895 Alpha virt. eigenvalues -- 5.90818 5.92323 5.93942 5.96158 5.98002 Alpha virt. eigenvalues -- 6.01302 6.01725 6.06348 6.07247 6.10605 Alpha virt. eigenvalues -- 6.20368 6.21919 6.22225 6.25248 6.27512 Alpha virt. eigenvalues -- 6.29940 6.32323 6.37020 6.39996 6.44216 Alpha virt. eigenvalues -- 6.44250 6.48929 6.51125 6.53021 6.54661 Alpha virt. eigenvalues -- 6.56364 6.58288 6.61042 6.61620 6.65200 Alpha virt. eigenvalues -- 6.67245 6.70054 6.72969 6.74305 6.77288 Alpha virt. eigenvalues -- 6.78374 6.79773 6.81518 6.89914 6.92180 Alpha virt. eigenvalues -- 6.92255 6.97405 6.98544 7.00133 7.01930 Alpha virt. eigenvalues -- 7.03589 7.10404 7.12854 7.15560 7.17739 Alpha virt. eigenvalues -- 7.20168 7.25775 7.27549 7.29502 7.35635 Alpha virt. eigenvalues -- 7.38906 7.48284 7.51989 7.60003 7.74866 Alpha virt. eigenvalues -- 7.81831 7.84143 7.97797 8.21528 8.32330 Alpha virt. eigenvalues -- 8.36183 13.49625 15.11018 15.30147 15.48525 Alpha virt. eigenvalues -- 17.42641 17.63841 17.69612 18.26348 19.23920 Beta occ. eigenvalues -- -19.35647 -19.32157 -19.31798 -19.29723 -10.35657 Beta occ. eigenvalues -- -10.35217 -10.29453 -10.28892 -10.28886 -1.27204 Beta occ. eigenvalues -- -1.24458 -1.03040 -0.96265 -0.88485 -0.83891 Beta occ. eigenvalues -- -0.80364 -0.72084 -0.68576 -0.62844 -0.59990 Beta occ. eigenvalues -- -0.59805 -0.57329 -0.56082 -0.54705 -0.51905 Beta occ. eigenvalues -- -0.50042 -0.48936 -0.48628 -0.48215 -0.47685 Beta occ. eigenvalues -- -0.44868 -0.42929 -0.42100 -0.39749 -0.36495 Beta occ. eigenvalues -- -0.34077 Beta virt. eigenvalues -- -0.02374 0.02486 0.03314 0.03739 0.04215 Beta virt. eigenvalues -- 0.05196 0.05593 0.05872 0.06552 0.06845 Beta virt. eigenvalues -- 0.07805 0.08279 0.09179 0.10600 0.10839 Beta virt. eigenvalues -- 0.11186 0.11758 0.11967 0.12311 0.12696 Beta virt. eigenvalues -- 0.13053 0.13812 0.14491 0.14630 0.14818 Beta virt. eigenvalues -- 0.15467 0.15827 0.15862 0.16551 0.16780 Beta virt. eigenvalues -- 0.17445 0.17658 0.18937 0.19738 0.20099 Beta virt. eigenvalues -- 0.20810 0.21869 0.22181 0.22620 0.23073 Beta virt. eigenvalues -- 0.23297 0.24072 0.24852 0.25101 0.25186 Beta virt. eigenvalues -- 0.25533 0.26382 0.26802 0.27141 0.27608 Beta virt. eigenvalues -- 0.28011 0.28721 0.29141 0.29447 0.29534 Beta virt. eigenvalues -- 0.30261 0.30921 0.31433 0.32050 0.32200 Beta virt. eigenvalues -- 0.32661 0.33276 0.33498 0.34338 0.34715 Beta virt. eigenvalues -- 0.35649 0.36295 0.36556 0.37347 0.37988 Beta virt. eigenvalues -- 0.38415 0.38906 0.39148 0.39419 0.40270 Beta virt. eigenvalues -- 0.40557 0.40978 0.41354 0.41639 0.42171 Beta virt. eigenvalues -- 0.42816 0.43054 0.43335 0.43927 0.44500 Beta virt. eigenvalues -- 0.44820 0.45110 0.45595 0.46155 0.46945 Beta virt. eigenvalues -- 0.47316 0.47516 0.48244 0.48912 0.49089 Beta virt. eigenvalues -- 0.49727 0.50621 0.50901 0.51812 0.52455 Beta virt. eigenvalues -- 0.52606 0.53093 0.53241 0.54063 0.55040 Beta virt. eigenvalues -- 0.55929 0.56594 0.56863 0.57791 0.58063 Beta virt. eigenvalues -- 0.58869 0.59348 0.59698 0.60385 0.61163 Beta virt. eigenvalues -- 0.61573 0.62412 0.63195 0.64469 0.65024 Beta virt. eigenvalues -- 0.65222 0.65791 0.66727 0.67389 0.67851 Beta virt. eigenvalues -- 0.69850 0.70651 0.71156 0.71981 0.72861 Beta virt. eigenvalues -- 0.73476 0.74210 0.74685 0.75069 0.75994 Beta virt. eigenvalues -- 0.76283 0.76894 0.78338 0.78805 0.79796 Beta virt. eigenvalues -- 0.80493 0.81140 0.81781 0.82380 0.82703 Beta virt. eigenvalues -- 0.82970 0.83162 0.83509 0.83865 0.85280 Beta virt. eigenvalues -- 0.85550 0.86257 0.87594 0.88232 0.88610 Beta virt. eigenvalues -- 0.88749 0.89630 0.90027 0.90702 0.91528 Beta virt. eigenvalues -- 0.91661 0.92404 0.92978 0.93770 0.94652 Beta virt. eigenvalues -- 0.95360 0.95780 0.96780 0.97285 0.97650 Beta virt. eigenvalues -- 0.98042 0.98643 0.99202 0.99998 1.01127 Beta virt. eigenvalues -- 1.01782 1.02188 1.02911 1.03166 1.03688 Beta virt. eigenvalues -- 1.04470 1.05390 1.06408 1.06692 1.07295 Beta virt. eigenvalues -- 1.07558 1.07950 1.08546 1.09319 1.09833 Beta virt. eigenvalues -- 1.10464 1.11371 1.13111 1.13210 1.13957 Beta virt. eigenvalues -- 1.14708 1.15611 1.16710 1.17057 1.17635 Beta virt. eigenvalues -- 1.18561 1.19525 1.20079 1.20932 1.21511 Beta virt. eigenvalues -- 1.21926 1.22942 1.23874 1.24818 1.25189 Beta virt. eigenvalues -- 1.26184 1.26907 1.28763 1.28843 1.29530 Beta virt. eigenvalues -- 1.30343 1.31750 1.31918 1.32856 1.33577 Beta virt. eigenvalues -- 1.33877 1.34934 1.36059 1.36632 1.36856 Beta virt. eigenvalues -- 1.38508 1.39653 1.40748 1.41001 1.41598 Beta virt. eigenvalues -- 1.42431 1.43091 1.44505 1.44878 1.46359 Beta virt. eigenvalues -- 1.46684 1.47416 1.48413 1.49308 1.50155 Beta virt. eigenvalues -- 1.50944 1.52141 1.53090 1.54421 1.54995 Beta virt. eigenvalues -- 1.55638 1.55778 1.56491 1.57881 1.58457 Beta virt. eigenvalues -- 1.58917 1.59300 1.60081 1.60756 1.61578 Beta virt. eigenvalues -- 1.62283 1.63014 1.63384 1.64095 1.65187 Beta virt. eigenvalues -- 1.65765 1.66876 1.67379 1.67980 1.68551 Beta virt. eigenvalues -- 1.69394 1.70098 1.71423 1.72106 1.72838 Beta virt. eigenvalues -- 1.72961 1.73523 1.74631 1.74986 1.76659 Beta virt. eigenvalues -- 1.77091 1.78259 1.78863 1.79818 1.80238 Beta virt. eigenvalues -- 1.81342 1.81489 1.82863 1.83391 1.84886 Beta virt. eigenvalues -- 1.85795 1.87327 1.88078 1.88754 1.88933 Beta virt. eigenvalues -- 1.89888 1.91015 1.91659 1.92505 1.93691 Beta virt. eigenvalues -- 1.94082 1.94769 1.95915 1.98731 2.00048 Beta virt. eigenvalues -- 2.00592 2.00899 2.01718 2.02829 2.03969 Beta virt. eigenvalues -- 2.05005 2.06670 2.08194 2.09582 2.10100 Beta virt. eigenvalues -- 2.10518 2.11678 2.12233 2.12934 2.13286 Beta virt. eigenvalues -- 2.14527 2.15680 2.16989 2.17764 2.18188 Beta virt. eigenvalues -- 2.19014 2.19587 2.21086 2.22524 2.24041 Beta virt. eigenvalues -- 2.24241 2.25758 2.26037 2.27801 2.28483 Beta virt. eigenvalues -- 2.30015 2.30887 2.33206 2.34780 2.35460 Beta virt. eigenvalues -- 2.36729 2.37620 2.39230 2.40180 2.41430 Beta virt. eigenvalues -- 2.42362 2.43002 2.43980 2.45855 2.47131 Beta virt. eigenvalues -- 2.48160 2.49328 2.50000 2.51371 2.55190 Beta virt. eigenvalues -- 2.56048 2.58383 2.60070 2.60920 2.63836 Beta virt. eigenvalues -- 2.66372 2.67688 2.68753 2.71169 2.73493 Beta virt. eigenvalues -- 2.74346 2.75175 2.77748 2.78183 2.81029 Beta virt. eigenvalues -- 2.82241 2.83391 2.84038 2.86419 2.87536 Beta virt. eigenvalues -- 2.90448 2.91665 2.95153 2.96090 2.98141 Beta virt. eigenvalues -- 3.01327 3.02273 3.04438 3.06655 3.07748 Beta virt. eigenvalues -- 3.10015 3.13745 3.14891 3.16534 3.19798 Beta virt. eigenvalues -- 3.20137 3.21073 3.24340 3.25897 3.28316 Beta virt. eigenvalues -- 3.29383 3.30151 3.31655 3.32183 3.34464 Beta virt. eigenvalues -- 3.35642 3.38034 3.39044 3.40286 3.41383 Beta virt. eigenvalues -- 3.43412 3.43997 3.45841 3.46704 3.48692 Beta virt. eigenvalues -- 3.49921 3.50391 3.51873 3.52448 3.53194 Beta virt. eigenvalues -- 3.54511 3.56227 3.57495 3.59489 3.61790 Beta virt. eigenvalues -- 3.62574 3.64086 3.65706 3.67206 3.67446 Beta virt. eigenvalues -- 3.67762 3.69298 3.70260 3.72091 3.73361 Beta virt. eigenvalues -- 3.74005 3.74408 3.75520 3.76657 3.77909 Beta virt. eigenvalues -- 3.78941 3.81836 3.83680 3.84347 3.85016 Beta virt. eigenvalues -- 3.87654 3.89206 3.91218 3.91773 3.93377 Beta virt. eigenvalues -- 3.94257 3.94715 3.95561 3.98321 3.99043 Beta virt. eigenvalues -- 3.99907 4.02886 4.03846 4.04544 4.05432 Beta virt. eigenvalues -- 4.06913 4.08674 4.09504 4.10437 4.10786 Beta virt. eigenvalues -- 4.11749 4.13806 4.16632 4.17526 4.18607 Beta virt. eigenvalues -- 4.20186 4.20955 4.22066 4.24018 4.25781 Beta virt. eigenvalues -- 4.27459 4.29288 4.32322 4.32560 4.34360 Beta virt. eigenvalues -- 4.35557 4.37606 4.39087 4.41090 4.41694 Beta virt. eigenvalues -- 4.42536 4.45451 4.46428 4.47890 4.49458 Beta virt. eigenvalues -- 4.49957 4.51994 4.53221 4.54098 4.56964 Beta virt. eigenvalues -- 4.57500 4.58855 4.59806 4.60776 4.62071 Beta virt. eigenvalues -- 4.64089 4.66450 4.67193 4.67489 4.70067 Beta virt. eigenvalues -- 4.72248 4.72649 4.75170 4.77379 4.79399 Beta virt. eigenvalues -- 4.81007 4.81681 4.81806 4.86504 4.87079 Beta virt. eigenvalues -- 4.89880 4.90051 4.92437 4.95350 4.96805 Beta virt. eigenvalues -- 4.97547 4.99258 5.00018 5.01749 5.03693 Beta virt. eigenvalues -- 5.04954 5.06146 5.08613 5.11294 5.12146 Beta virt. eigenvalues -- 5.12566 5.15469 5.16815 5.17885 5.19162 Beta virt. eigenvalues -- 5.21105 5.21868 5.22358 5.24960 5.25605 Beta virt. eigenvalues -- 5.27062 5.29589 5.32025 5.34404 5.34581 Beta virt. eigenvalues -- 5.36766 5.39167 5.40402 5.44504 5.45040 Beta virt. eigenvalues -- 5.48079 5.51414 5.55019 5.57121 5.57956 Beta virt. eigenvalues -- 5.59394 5.61836 5.66068 5.66421 5.68419 Beta virt. eigenvalues -- 5.69604 5.76509 5.81808 5.84434 5.87102 Beta virt. eigenvalues -- 5.87941 5.91066 5.92671 5.94500 5.96313 Beta virt. eigenvalues -- 5.99250 6.01884 6.02216 6.06705 6.08135 Beta virt. eigenvalues -- 6.10655 6.20959 6.23003 6.25100 6.28407 Beta virt. eigenvalues -- 6.28741 6.31162 6.33088 6.37327 6.40131 Beta virt. eigenvalues -- 6.44453 6.44921 6.50188 6.53299 6.53594 Beta virt. eigenvalues -- 6.55167 6.56663 6.58513 6.61666 6.62999 Beta virt. eigenvalues -- 6.67009 6.67780 6.71698 6.73594 6.74523 Beta virt. eigenvalues -- 6.78065 6.80601 6.83543 6.85291 6.90179 Beta virt. eigenvalues -- 6.92232 6.93882 6.99021 7.00498 7.01126 Beta virt. eigenvalues -- 7.03603 7.04321 7.10522 7.13020 7.17055 Beta virt. eigenvalues -- 7.19582 7.22227 7.26531 7.28453 7.31894 Beta virt. eigenvalues -- 7.36146 7.39875 7.51269 7.52078 7.60044 Beta virt. eigenvalues -- 7.74876 7.82820 7.84153 7.99025 8.21532 Beta virt. eigenvalues -- 8.33292 8.36240 13.52514 15.12436 15.30152 Beta virt. eigenvalues -- 15.48528 17.42633 17.63840 17.69628 18.26350 Beta virt. eigenvalues -- 19.23937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418108 0.439149 0.000106 -0.013513 -0.018946 0.010893 2 C 0.439149 6.521629 0.381130 0.455834 -0.432285 -0.168934 3 H 0.000106 0.381130 0.398732 -0.018295 -0.053390 0.018363 4 H -0.013513 0.455834 -0.018295 0.400598 -0.027143 -0.037506 5 C -0.018946 -0.432285 -0.053390 -0.027143 6.041203 0.140431 6 H 0.010893 -0.168934 0.018363 -0.037506 0.140431 0.811407 7 C 0.016107 0.144052 -0.025588 0.001041 -0.163694 -0.080070 8 H 0.001078 -0.045163 -0.028435 0.000244 0.015438 -0.021436 9 H -0.043525 -0.054298 -0.000904 0.005122 -0.028819 0.006836 10 C -0.011387 0.026620 0.012652 0.005065 0.003672 0.014740 11 H -0.000623 0.007041 0.002037 -0.000002 0.021923 -0.006444 12 C 0.002099 -0.006236 -0.003457 -0.000377 -0.011874 -0.032822 13 H 0.000317 0.005989 -0.000175 0.000255 0.005854 -0.011774 14 H 0.000041 -0.004118 -0.001243 -0.000230 0.009679 -0.035133 15 H -0.000005 -0.001160 0.000000 -0.000009 -0.009878 0.004749 16 O -0.009824 0.053434 0.005505 -0.000664 -0.276722 -0.001084 17 O -0.007000 -0.015927 0.019123 0.003032 -0.067811 0.005839 18 H 0.000979 -0.007212 0.006758 -0.004125 0.000883 0.009359 19 O 0.000178 -0.001427 -0.000149 -0.000249 -0.005841 0.003469 20 O 0.001358 0.002512 0.000072 0.000002 -0.018034 0.000153 7 8 9 10 11 12 1 H 0.016107 0.001078 -0.043525 -0.011387 -0.000623 0.002099 2 C 0.144052 -0.045163 -0.054298 0.026620 0.007041 -0.006236 3 H -0.025588 -0.028435 -0.000904 0.012652 0.002037 -0.003457 4 H 0.001041 0.000244 0.005122 0.005065 -0.000002 -0.000377 5 C -0.163694 0.015438 -0.028819 0.003672 0.021923 -0.011874 6 H -0.080070 -0.021436 0.006836 0.014740 -0.006444 -0.032822 7 C 6.210801 0.512753 -0.035480 -0.152650 -0.087447 0.123103 8 H 0.512753 0.636176 -0.147619 -0.158016 -0.017182 0.049011 9 H -0.035480 -0.147619 1.063711 -0.071074 -0.006979 -0.077692 10 C -0.152650 -0.158016 -0.071074 6.029076 0.325149 -0.273590 11 H -0.087447 -0.017182 -0.006979 0.325149 0.595146 -0.095862 12 C 0.123103 0.049011 -0.077692 -0.273590 -0.095862 6.119885 13 H -0.010301 0.006516 -0.042953 -0.012445 0.000210 0.384693 14 H 0.012637 0.007471 0.012267 0.000541 0.008220 0.319706 15 H 0.017642 0.002472 -0.008620 -0.066714 -0.051659 0.504220 16 O 0.017566 0.017309 -0.004425 -0.035930 0.001192 0.024681 17 O -0.072207 -0.037741 0.037716 0.042314 -0.013216 -0.011783 18 H 0.016048 0.003897 -0.001830 -0.005051 0.000790 0.000341 19 O 0.047537 -0.002820 0.007857 -0.088872 -0.073842 0.030441 20 O 0.036677 -0.002549 -0.034665 -0.084447 0.045646 -0.006118 13 14 15 16 17 18 1 H 0.000317 0.000041 -0.000005 -0.009824 -0.007000 0.000979 2 C 0.005989 -0.004118 -0.001160 0.053434 -0.015927 -0.007212 3 H -0.000175 -0.001243 0.000000 0.005505 0.019123 0.006758 4 H 0.000255 -0.000230 -0.000009 -0.000664 0.003032 -0.004125 5 C 0.005854 0.009679 -0.009878 -0.276722 -0.067811 0.000883 6 H -0.011774 -0.035133 0.004749 -0.001084 0.005839 0.009359 7 C -0.010301 0.012637 0.017642 0.017566 -0.072207 0.016048 8 H 0.006516 0.007471 0.002472 0.017309 -0.037741 0.003897 9 H -0.042953 0.012267 -0.008620 -0.004425 0.037716 -0.001830 10 C -0.012445 0.000541 -0.066714 -0.035930 0.042314 -0.005051 11 H 0.000210 0.008220 -0.051659 0.001192 -0.013216 0.000790 12 C 0.384693 0.319706 0.504220 0.024681 -0.011783 0.000341 13 H 0.422955 -0.024213 -0.006453 0.001454 -0.001555 -0.000044 14 H -0.024213 0.390314 -0.024245 0.010036 0.002968 -0.000300 15 H -0.006453 -0.024245 0.465478 0.001614 -0.000546 -0.000078 16 O 0.001454 0.010036 0.001614 8.881981 -0.169822 0.011637 17 O -0.001555 0.002968 -0.000546 -0.169822 8.423144 0.131997 18 H -0.000044 -0.000300 -0.000078 0.011637 0.131997 0.717915 19 O 0.006771 -0.007673 0.040394 -0.000380 0.002718 -0.000170 20 O -0.002234 -0.001014 -0.005123 0.001626 -0.004623 0.000158 19 20 1 H 0.000178 0.001358 2 C -0.001427 0.002512 3 H -0.000149 0.000072 4 H -0.000249 0.000002 5 C -0.005841 -0.018034 6 H 0.003469 0.000153 7 C 0.047537 0.036677 8 H -0.002820 -0.002549 9 H 0.007857 -0.034665 10 C -0.088872 -0.084447 11 H -0.073842 0.045646 12 C 0.030441 -0.006118 13 H 0.006771 -0.002234 14 H -0.007673 -0.001014 15 H 0.040394 -0.005123 16 O -0.000380 0.001626 17 O 0.002718 -0.004623 18 H -0.000170 0.000158 19 O 8.596094 -0.286923 20 O -0.286923 8.741504 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006835 0.000638 0.000035 -0.003206 0.005074 0.003684 2 C 0.000638 0.002016 -0.000033 -0.000102 -0.001500 0.000664 3 H 0.000035 -0.000033 -0.000624 0.000103 0.001798 -0.000040 4 H -0.003206 -0.000102 0.000103 0.003136 -0.003132 -0.001731 5 C 0.005074 -0.001500 0.001798 -0.003132 -0.010568 0.002518 6 H 0.003684 0.000664 -0.000040 -0.001731 0.002518 0.019610 7 C -0.002813 0.010203 0.000124 0.002980 0.011135 -0.003789 8 H -0.004208 -0.005614 -0.001196 0.001197 0.002311 -0.006627 9 H -0.006271 -0.005166 -0.000600 0.001344 -0.005188 -0.009061 10 C 0.000854 -0.000596 0.000018 -0.000245 -0.000847 0.003156 11 H 0.000241 0.000177 0.000171 -0.000183 -0.002696 0.000906 12 C -0.000882 -0.000022 0.000025 0.000276 -0.000864 -0.003455 13 H 0.000095 -0.000168 0.000044 -0.000095 -0.000297 -0.000850 14 H -0.000467 -0.000583 -0.000125 0.000219 0.001457 -0.004561 15 H 0.000023 0.000174 0.000003 0.000016 0.000610 0.000851 16 O -0.000313 -0.000240 0.000103 0.000184 -0.000643 -0.001479 17 O 0.000305 0.000363 0.000107 -0.000093 -0.001018 0.001057 18 H -0.000074 -0.000039 -0.000079 0.000070 0.000397 -0.000116 19 O -0.000547 -0.001017 -0.000214 0.000105 0.001225 -0.000386 20 O 0.000315 0.001420 0.000171 0.000000 -0.000090 0.000211 7 8 9 10 11 12 1 H -0.002813 -0.004208 -0.006271 0.000854 0.000241 -0.000882 2 C 0.010203 -0.005614 -0.005166 -0.000596 0.000177 -0.000022 3 H 0.000124 -0.001196 -0.000600 0.000018 0.000171 0.000025 4 H 0.002980 0.001197 0.001344 -0.000245 -0.000183 0.000276 5 C 0.011135 0.002311 -0.005188 -0.000847 -0.002696 -0.000864 6 H -0.003789 -0.006627 -0.009061 0.003156 0.000906 -0.003455 7 C 0.071032 -0.035538 -0.048059 0.016919 0.000873 -0.002913 8 H -0.035538 0.025515 0.022712 -0.002479 0.000611 0.001907 9 H -0.048059 0.022712 0.053612 -0.013283 -0.000893 0.000798 10 C 0.016919 -0.002479 -0.013283 -0.009155 0.009676 -0.006851 11 H 0.000873 0.000611 -0.000893 0.009676 0.001332 -0.002996 12 C -0.002913 0.001907 0.000798 -0.006851 -0.002996 0.013969 13 H 0.001012 0.000216 0.000344 0.000991 0.000372 0.000719 14 H -0.006945 0.001708 0.004813 0.005194 0.000181 -0.003431 15 H 0.003638 -0.000523 -0.001987 -0.009502 0.000411 0.003449 16 O 0.000041 0.000754 0.000074 0.000409 -0.000538 0.000776 17 O 0.001303 -0.000799 -0.000563 -0.000076 0.000140 -0.000566 18 H -0.000625 0.000171 0.000113 0.000145 -0.000006 0.000013 19 O -0.017008 0.005554 0.026698 -0.033584 -0.003313 0.008475 20 O 0.010884 -0.007428 -0.015558 0.024454 -0.004929 -0.002633 13 14 15 16 17 18 1 H 0.000095 -0.000467 0.000023 -0.000313 0.000305 -0.000074 2 C -0.000168 -0.000583 0.000174 -0.000240 0.000363 -0.000039 3 H 0.000044 -0.000125 0.000003 0.000103 0.000107 -0.000079 4 H -0.000095 0.000219 0.000016 0.000184 -0.000093 0.000070 5 C -0.000297 0.001457 0.000610 -0.000643 -0.001018 0.000397 6 H -0.000850 -0.004561 0.000851 -0.001479 0.001057 -0.000116 7 C 0.001012 -0.006945 0.003638 0.000041 0.001303 -0.000625 8 H 0.000216 0.001708 -0.000523 0.000754 -0.000799 0.000171 9 H 0.000344 0.004813 -0.001987 0.000074 -0.000563 0.000113 10 C 0.000991 0.005194 -0.009502 0.000409 -0.000076 0.000145 11 H 0.000372 0.000181 0.000411 -0.000538 0.000140 -0.000006 12 C 0.000719 -0.003431 0.003449 0.000776 -0.000566 0.000013 13 H -0.003552 0.004647 -0.003638 0.000122 0.000011 -0.000005 14 H 0.004647 0.001190 -0.002703 0.000299 -0.000255 0.000040 15 H -0.003638 -0.002703 0.006204 -0.000024 0.000053 -0.000007 16 O 0.000122 0.000299 -0.000024 0.000849 -0.000686 0.000150 17 O 0.000011 -0.000255 0.000053 -0.000686 0.000579 -0.000062 18 H -0.000005 0.000040 -0.000007 0.000150 -0.000062 -0.000021 19 O -0.000904 -0.001498 0.003673 0.000140 -0.000167 0.000002 20 O -0.000033 0.000356 -0.000293 -0.000055 0.000295 -0.000031 19 20 1 H -0.000547 0.000315 2 C -0.001017 0.001420 3 H -0.000214 0.000171 4 H 0.000105 0.000000 5 C 0.001225 -0.000090 6 H -0.000386 0.000211 7 C -0.017008 0.010884 8 H 0.005554 -0.007428 9 H 0.026698 -0.015558 10 C -0.033584 0.024454 11 H -0.003313 -0.004929 12 C 0.008475 -0.002633 13 H -0.000904 -0.000033 14 H -0.001498 0.000356 15 H 0.003673 -0.000293 16 O 0.000140 -0.000055 17 O -0.000167 0.000295 18 H 0.000002 -0.000031 19 O 0.466872 -0.165098 20 O -0.165098 0.864283 Mulliken charges and spin densities: 1 2 1 H 0.214412 -0.000684 2 C -1.300629 0.000574 3 H 0.287159 -0.000209 4 H 0.230922 0.000844 5 C 0.875354 -0.000317 6 H 0.368964 0.000561 7 C -0.528528 0.012455 8 H 0.208596 -0.001758 9 H 0.425377 0.003877 10 C 0.500346 -0.014801 11 H 0.345902 -0.000464 12 C -1.038370 0.005794 13 H 0.277132 -0.000971 14 H 0.324289 -0.000464 15 H 0.137922 0.000428 16 O -0.529186 -0.000079 17 O -0.266621 -0.000072 18 H 0.118049 0.000034 19 O -0.267113 0.289010 20 O -0.383979 0.706242 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.568136 0.000526 5 C 1.244318 0.000244 7 C 0.105446 0.014575 10 C 0.846248 -0.015266 12 C -0.299026 0.004787 16 O -0.529186 -0.000079 17 O -0.148573 -0.000038 19 O -0.267113 0.289010 20 O -0.383979 0.706242 Electronic spatial extent (au): = 1439.3633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3560 Y= 1.9664 Z= 0.6549 Tot= 3.9444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7698 YY= -54.6258 ZZ= -54.3657 XY= 7.0259 XZ= -2.6039 YZ= 1.4342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8494 YY= 0.2947 ZZ= 0.5547 XY= 7.0259 XZ= -2.6039 YZ= 1.4342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.3851 YYY= -5.2315 ZZZ= -3.3140 XYY= -8.9648 XXY= -2.2189 XXZ= -13.9252 XZZ= 1.6972 YZZ= -3.1946 YYZ= -3.5993 XYZ= -4.2061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1102.2801 YYYY= -372.6810 ZZZZ= -296.7693 XXXY= 54.7213 XXXZ= 26.1328 YYYX= 10.4444 YYYZ= 5.8648 ZZZX= 17.8903 ZZZY= 7.9917 XXYY= -242.2859 XXZZ= -224.5932 YYZZ= -109.2041 XXYZ= 21.5527 YYXZ= 9.9868 ZZXY= 5.4878 N-N= 5.003036424804D+02 E-N=-2.167645428022D+03 KE= 4.950184885757D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.05762 -0.02056 -0.01922 2 C(13) 0.00113 1.27196 0.45387 0.42428 3 H(1) -0.00001 -0.05499 -0.01962 -0.01834 4 H(1) 0.00008 0.37949 0.13541 0.12659 5 C(13) -0.00045 -0.50233 -0.17925 -0.16756 6 H(1) 0.00015 0.66558 0.23750 0.22201 7 C(13) 0.00471 5.29275 1.88858 1.76547 8 H(1) -0.00018 -0.79252 -0.28279 -0.26436 9 H(1) -0.00019 -0.86273 -0.30784 -0.28778 10 C(13) -0.01029 -11.56297 -4.12595 -3.85699 11 H(1) 0.00315 14.09100 5.02802 4.70025 12 C(13) 0.00026 0.28836 0.10289 0.09619 13 H(1) -0.00011 -0.48908 -0.17452 -0.16314 14 H(1) -0.00035 -1.58299 -0.56485 -0.52803 15 H(1) -0.00011 -0.48263 -0.17221 -0.16099 16 O(17) 0.00002 -0.01298 -0.00463 -0.00433 17 O(17) 0.00005 -0.03036 -0.01083 -0.01013 18 H(1) 0.00000 -0.00462 -0.00165 -0.00154 19 O(17) 0.04034 -24.45399 -8.72579 -8.15697 20 O(17) 0.03951 -23.95131 -8.54642 -7.98930 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001292 -0.000848 -0.000444 2 Atom 0.002605 -0.001549 -0.001056 3 Atom 0.002118 -0.001007 -0.001111 4 Atom 0.001244 -0.000577 -0.000667 5 Atom 0.004042 -0.001567 -0.002475 6 Atom 0.001549 0.000064 -0.001614 7 Atom 0.016290 -0.006981 -0.009310 8 Atom 0.013569 -0.005339 -0.008230 9 Atom 0.002904 -0.002678 -0.000226 10 Atom 0.008720 0.000036 -0.008756 11 Atom 0.004366 -0.005314 0.000949 12 Atom -0.002995 0.007326 -0.004330 13 Atom -0.003019 0.006895 -0.003875 14 Atom -0.000637 0.001981 -0.001344 15 Atom -0.004729 0.006276 -0.001547 16 Atom 0.002681 -0.001470 -0.001211 17 Atom 0.002800 -0.001776 -0.001025 18 Atom 0.001634 -0.000944 -0.000691 19 Atom -0.408280 -0.853800 1.262080 20 Atom -0.750809 -1.525542 2.276351 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000734 -0.001079 0.000356 2 Atom -0.000413 -0.001543 -0.000023 3 Atom 0.000061 -0.000709 -0.000061 4 Atom -0.000518 -0.000185 0.000014 5 Atom -0.001613 -0.000029 0.000110 6 Atom -0.002279 0.000065 -0.000093 7 Atom 0.006358 -0.014127 -0.006900 8 Atom -0.001554 -0.004638 0.000044 9 Atom -0.005011 -0.005784 0.003749 10 Atom -0.010501 0.005736 -0.005686 11 Atom -0.005918 0.013192 -0.005979 12 Atom -0.006500 0.001344 -0.002754 13 Atom -0.003299 -0.000133 0.000138 14 Atom -0.002915 0.001314 -0.002022 15 Atom -0.000909 0.000369 -0.006017 16 Atom -0.001368 0.000890 -0.000347 17 Atom 0.000186 0.001655 0.000002 18 Atom 0.000155 0.000853 0.000067 19 Atom -0.007793 -0.876501 -0.046151 20 Atom 0.035751 -1.661065 -0.067161 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.576 -0.205 -0.192 0.2319 0.9619 -0.1449 1 H(1) Bbb -0.0010 -0.512 -0.183 -0.171 0.4396 0.0292 0.8977 Bcc 0.0020 1.088 0.388 0.363 0.8677 -0.2718 -0.4161 Baa -0.0018 -0.237 -0.084 -0.079 0.3049 0.6602 0.6865 2 C(13) Bbb -0.0014 -0.193 -0.069 -0.064 -0.1692 0.7469 -0.6431 Bcc 0.0032 0.429 0.153 0.143 0.9372 -0.0799 -0.3394 Baa -0.0013 -0.677 -0.241 -0.226 0.1987 0.1777 0.9638 3 H(1) Bbb -0.0010 -0.534 -0.190 -0.178 -0.0577 0.9838 -0.1695 Bcc 0.0023 1.211 0.432 0.404 0.9784 0.0219 -0.2058 Baa -0.0007 -0.392 -0.140 -0.131 0.2599 0.8010 0.5394 4 H(1) Bbb -0.0007 -0.353 -0.126 -0.118 -0.0658 -0.5426 0.8374 Bcc 0.0014 0.746 0.266 0.249 0.9634 -0.2531 -0.0883 Baa -0.0025 -0.335 -0.119 -0.112 -0.0425 -0.1897 0.9809 5 C(13) Bbb -0.0020 -0.266 -0.095 -0.089 0.2548 0.9473 0.1943 Bcc 0.0045 0.600 0.214 0.200 0.9661 -0.2581 -0.0081 Baa -0.0016 -0.876 -0.313 -0.292 0.3245 0.4777 0.8164 6 H(1) Bbb -0.0016 -0.834 -0.298 -0.278 0.4902 0.6532 -0.5771 Bcc 0.0032 1.711 0.610 0.571 0.8090 -0.5874 0.0222 Baa -0.0172 -2.312 -0.825 -0.771 0.2889 0.4048 0.8676 7 C(13) Bbb -0.0077 -1.029 -0.367 -0.343 -0.3956 0.8757 -0.2769 Bcc 0.0249 3.342 1.192 1.115 0.8718 0.2632 -0.4131 Baa -0.0092 -4.906 -1.751 -1.636 0.2038 0.0711 0.9764 8 H(1) Bbb -0.0054 -2.901 -1.035 -0.968 0.0606 0.9945 -0.0850 Bcc 0.0146 7.807 2.786 2.604 0.9771 -0.0765 -0.1984 Baa -0.0057 -3.036 -1.083 -1.013 0.3793 0.8997 -0.2160 9 H(1) Bbb -0.0046 -2.481 -0.885 -0.827 0.5850 -0.0523 0.8093 Bcc 0.0103 5.517 1.968 1.840 0.7169 -0.4333 -0.5462 Baa -0.0116 -1.553 -0.554 -0.518 -0.0503 0.4023 0.9141 10 C(13) Bbb -0.0065 -0.875 -0.312 -0.292 0.6146 0.7339 -0.2892 Bcc 0.0181 2.428 0.866 0.810 0.7872 -0.5473 0.2841 Baa -0.0108 -5.744 -2.050 -1.916 -0.5973 0.2027 0.7760 11 H(1) Bbb -0.0081 -4.325 -1.543 -1.443 0.3819 0.9227 0.0529 Bcc 0.0189 10.070 3.593 3.359 0.7053 -0.3279 0.6285 Baa -0.0061 -0.823 -0.294 -0.275 0.9013 0.4331 -0.0102 12 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 -0.0755 0.1802 0.9807 Bcc 0.0111 1.486 0.530 0.496 -0.4266 0.8831 -0.1951 Baa -0.0041 -2.166 -0.773 -0.722 0.8648 0.2550 0.4325 13 H(1) Bbb -0.0038 -2.047 -0.730 -0.683 -0.4102 -0.1378 0.9015 Bcc 0.0079 4.212 1.503 1.405 -0.2895 0.9571 0.0145 Baa -0.0025 -1.346 -0.480 -0.449 0.8429 0.5377 -0.0171 14 H(1) Bbb -0.0023 -1.221 -0.436 -0.407 -0.1827 0.3161 0.9309 Bcc 0.0048 2.567 0.916 0.856 -0.5060 0.7816 -0.3648 Baa -0.0049 -2.621 -0.935 -0.874 0.6778 0.3902 0.6232 15 H(1) Bbb -0.0047 -2.505 -0.894 -0.835 0.7321 -0.2799 -0.6210 Bcc 0.0096 5.126 1.829 1.710 -0.0679 0.8771 -0.4754 Baa -0.0019 0.137 0.049 0.046 0.2560 0.9546 0.1524 16 O(17) Bbb -0.0014 0.101 0.036 0.034 -0.2408 -0.0897 0.9664 Bcc 0.0033 -0.238 -0.085 -0.079 0.9362 -0.2841 0.2069 Baa -0.0018 0.131 0.047 0.044 -0.1545 0.9330 0.3249 17 O(17) Bbb -0.0016 0.117 0.042 0.039 -0.3143 -0.3582 0.8792 Bcc 0.0034 -0.248 -0.088 -0.083 0.9367 0.0337 0.3486 Baa -0.0010 -0.523 -0.187 -0.174 -0.2390 -0.5118 0.8252 18 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 -0.2075 0.8571 0.4715 Bcc 0.0019 1.026 0.366 0.342 0.9486 0.0586 0.3110 Baa -0.8626 62.415 22.271 20.819 0.2755 0.9519 0.1343 19 O(17) Bbb -0.7756 56.125 20.027 18.721 0.8770 -0.3061 0.3703 Bcc 1.6382 -118.540 -42.298 -39.541 -0.3936 -0.0158 0.9191 Baa -1.5275 110.531 39.440 36.869 -0.1240 0.9916 -0.0366 20 O(17) Bbb -1.4837 107.363 38.310 35.812 0.9063 0.1282 0.4027 Bcc 3.0113 -217.894 -77.750 -72.682 -0.4040 -0.0167 0.9146 --------------------------------------------------------------------------------- 1\1\GINC-NODE354\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.205233 0869,0.6033888269,2.2580510816\C,-2.4149110744,0.1860499834,1.27339205 84\H,-2.48387637,-0.8964955691,1.3759094561\H,-3.3743287218,0.57446485 5,0.9331955921\C,-1.3121818097,0.5641218113,0.3010299429\H,-1.28144586 28,1.6516493919,0.1970835389\C,0.0519450309,0.0528854255,0.7493809377\ H,-0.0091917512,-1.0136290161,0.9639637897\H,0.3169607585,0.5622978135 ,1.679226764\C,1.1592263949,0.2743749154,-0.2682423014\H,0.9849200678, -0.3325982878,-1.1551000731\C,1.4092522569,1.7188839891,-0.6367911362\ H,1.5472040361,2.3337768679,0.2534165955\H,0.5622750634,2.1043308825,- 1.2016147916\H,2.2973921584,1.8043348417,-1.2604376151\O,-1.620142723, 0.182279317,-1.0391601557\O,-1.6227715994,-1.2418337409,-1.1243704762\ H,-2.5599761719,-1.4246552778,-1.240156106\O,2.4133083785,-0.203026578 ,0.3109144809\O,2.4524010259,-1.4990834514,0.4014194176\\Version=EM64L -G09RevD.01\State=2-A\HF=-497.865801\S2=0.754618\S2-1=0.\S2A=0.750014\ RMSD=3.760e-09\RMSF=7.066e-06\Dipole=-1.3176357,0.7959231,0.196417\Qua drupole=-0.5320779,0.2956256,0.2364523,5.0863757,-2.2625853,1.1291534\ PG=C01 [X(C5H11O4)]\\@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 2 days 3 hours 31 minutes 21.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:24:30 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r039.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.2052330869,0.6033888269,2.2580510816 C,0,-2.4149110744,0.1860499834,1.2733920584 H,0,-2.48387637,-0.8964955691,1.3759094561 H,0,-3.3743287218,0.574464855,0.9331955921 C,0,-1.3121818097,0.5641218113,0.3010299429 H,0,-1.2814458628,1.6516493919,0.1970835389 C,0,0.0519450309,0.0528854255,0.7493809377 H,0,-0.0091917512,-1.0136290161,0.9639637897 H,0,0.3169607585,0.5622978135,1.679226764 C,0,1.1592263949,0.2743749154,-0.2682423014 H,0,0.9849200678,-0.3325982878,-1.1551000731 C,0,1.4092522569,1.7188839891,-0.6367911362 H,0,1.5472040361,2.3337768679,0.2534165955 H,0,0.5622750634,2.1043308825,-1.2016147916 H,0,2.2973921584,1.8043348417,-1.2604376151 O,0,-1.620142723,0.182279317,-1.0391601557 O,0,-1.6227715994,-1.2418337409,-1.1243704762 H,0,-2.5599761719,-1.4246552778,-1.240156106 O,0,2.4133083785,-0.203026578,0.3109144809 O,0,2.4524010259,-1.4990834514,0.4014194176 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.518 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5242 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4271 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5201 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5116 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4615 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4267 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2998 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9172 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3618 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0963 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.1377 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7134 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.541 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2187 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2205 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.2174 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6677 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.5441 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.3097 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.6343 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.1171 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 113.9621 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5955 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.3808 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.9674 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.3324 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.0207 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.1896 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.1394 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.1447 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.476 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 111.1411 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6445 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.4652 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.8013 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.6717 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0439 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8786 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4619 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2782 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.1957 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.6362 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -172.7882 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.5573 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.6108 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 67.9647 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.4943 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.3263 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.0982 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 51.9207 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -65.1071 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 173.5842 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 173.4961 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 56.4683 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -64.8404 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -75.6057 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 167.3665 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 46.0578 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -67.5834 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 176.4589 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 59.9447 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -66.8391 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 59.844 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 177.4458 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 55.5152 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -177.8017 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -60.1999 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 172.3255 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -60.9914 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 56.6104 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 51.627 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -68.6999 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 172.3363 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 177.8968 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 57.57 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -61.3939 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -67.4958 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 172.1774 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 53.2135 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 70.8535 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -47.563 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -165.5791 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 109.5199 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 -2.205233 0.603389 2.258051 2 6 0 -2.414911 0.186050 1.273392 3 1 0 -2.483876 -0.896496 1.375909 4 1 0 -3.374329 0.574465 0.933196 5 6 0 -1.312182 0.564122 0.301030 6 1 0 -1.281446 1.651649 0.197084 7 6 0 0.051945 0.052885 0.749381 8 1 0 -0.009192 -1.013629 0.963964 9 1 0 0.316961 0.562298 1.679227 10 6 0 1.159226 0.274375 -0.268242 11 1 0 0.984920 -0.332598 -1.155100 12 6 0 1.409252 1.718884 -0.636791 13 1 0 1.547204 2.333777 0.253417 14 1 0 0.562275 2.104331 -1.201615 15 1 0 2.297392 1.804335 -1.260438 16 8 0 -1.620143 0.182279 -1.039160 17 8 0 -1.622772 -1.241834 -1.124370 18 1 0 -2.559976 -1.424655 -1.240156 19 8 0 2.413308 -0.203027 0.310914 20 8 0 2.452401 -1.499083 0.401419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089812 0.000000 3 H 1.762234 1.089574 0.000000 4 H 1.767162 1.089533 1.775563 0.000000 5 C 2.151514 1.518038 2.159083 2.156894 0.000000 6 H 2.489944 2.142700 3.054261 2.466241 1.092916 7 C 2.770197 2.525411 2.779254 3.470617 1.524212 8 H 3.018610 2.706005 2.511470 3.721174 2.150944 9 H 2.588086 2.787362 3.172502 3.765943 2.133901 10 C 4.220189 3.893443 4.164897 4.699641 2.552623 11 H 4.764740 4.210157 4.330882 4.918007 2.863756 12 C 4.763291 4.541212 5.103687 5.163061 3.101481 13 H 4.592775 4.620762 5.286233 5.270556 3.363039 14 H 4.677736 4.320775 4.992758 4.732310 2.853730 15 H 5.839150 5.589717 6.091415 6.204275 4.123752 16 O 3.375095 2.445316 2.782508 2.668551 1.427149 17 O 3.896779 2.900966 2.666863 3.255836 2.321574 18 H 4.059096 2.988869 2.669933 3.063186 2.808466 19 O 5.076669 4.938567 5.059400 5.872688 3.803668 20 O 5.437005 5.224054 5.067502 6.207509 4.294063 6 7 8 9 10 6 H 0.000000 7 C 2.153836 0.000000 8 H 3.051302 1.089604 0.000000 9 H 2.436871 1.092862 1.761114 0.000000 10 C 2.840826 1.520094 2.131311 2.141249 0.000000 11 H 3.301826 2.155479 2.437723 3.046378 1.088722 12 C 2.817752 2.557207 3.470018 2.809756 1.511604 13 H 2.910280 2.772047 3.759305 2.585454 2.159581 14 H 2.358089 2.876673 3.839008 3.276781 2.139223 15 H 3.867268 3.485538 4.267225 3.755848 2.149570 16 O 1.949888 2.451836 2.835113 3.359525 2.885773 17 O 3.199217 2.826998 2.648935 3.857150 3.281975 18 H 3.628216 3.600488 3.396114 4.554947 4.202831 19 O 4.135697 2.415322 2.636675 2.617761 1.461525 20 O 4.889835 2.879561 2.571296 3.231438 2.294755 11 12 13 14 15 11 H 0.000000 12 C 2.158074 0.000000 13 H 3.067513 1.090685 0.000000 14 H 2.473745 1.088561 1.771961 0.000000 15 H 2.510012 1.088590 1.770550 1.761843 0.000000 16 O 2.657987 3.420568 4.041260 2.912666 4.245834 17 O 2.761831 4.265765 4.973131 3.997151 4.966421 18 H 3.710271 5.099084 5.764157 4.712078 5.832737 19 O 2.050922 2.366435 2.681196 3.322344 2.551878 20 O 2.436584 3.538553 3.941079 4.373430 3.701131 16 17 18 19 20 16 O 0.000000 17 O 1.426662 0.000000 18 H 1.872412 0.961864 0.000000 19 O 4.270818 4.407846 5.350865 0.000000 20 O 4.635500 4.359042 5.274868 1.299801 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 -2.189863 0.436879 2.314158 2 6 0 -2.406072 0.081087 1.307006 3 1 0 -2.467896 -1.006179 1.341661 4 1 0 -3.370749 0.484115 1.000331 5 6 0 -1.314398 0.526596 0.350863 6 1 0 -1.290843 1.618684 0.315428 7 6 0 0.056650 -0.003273 0.754209 8 1 0 0.003579 -1.081550 0.901646 9 1 0 0.327168 0.448210 1.711983 10 6 0 1.153362 0.288848 -0.257015 11 1 0 0.974498 -0.262136 -1.178828 12 6 0 1.391747 1.755250 -0.535916 13 1 0 1.534244 2.313699 0.390056 14 1 0 0.537482 2.170174 -1.067927 15 1 0 2.273686 1.885407 -1.160633 16 8 0 -1.632315 0.228008 -1.008007 17 8 0 -1.627551 -1.187897 -1.182811 18 1 0 -2.564704 -1.368957 -1.301739 19 8 0 2.415366 -0.216186 0.279962 20 8 0 2.462709 -1.515099 0.288228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3561450 0.9421147 0.8901088 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.3160830442 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.3036424804 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r039.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) = -497.865800961 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 0.92954291D+02 **** Warning!!: The largest beta MO coefficient is 0.93575898D+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= 6.87D+01 1.62D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D+01 4.61D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D+00 1.45D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-02 1.09D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-04 1.19D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.24D-06 1.49D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-08 1.88D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-10 1.38D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.16D-12 1.00D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.54D-14 1.05D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.71D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 82.62 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 -- -19.36543 -19.32158 -19.31798 -19.31400 -10.35656 Alpha occ. eigenvalues -- -10.35182 -10.29479 -10.28893 -10.28888 -1.30050 Alpha occ. eigenvalues -- -1.24459 -1.03058 -0.98705 -0.89177 -0.84996 Alpha occ. eigenvalues -- -0.80441 -0.72407 -0.68967 -0.63486 -0.61026 Alpha occ. eigenvalues -- -0.60031 -0.59151 -0.57187 -0.55227 -0.53649 Alpha occ. eigenvalues -- -0.52091 -0.49553 -0.48911 -0.48243 -0.47978 Alpha occ. eigenvalues -- -0.45035 -0.43841 -0.43049 -0.39788 -0.36912 Alpha occ. eigenvalues -- -0.36040 -0.35270 Alpha virt. eigenvalues -- 0.02482 0.03314 0.03725 0.04203 0.05194 Alpha virt. eigenvalues -- 0.05560 0.05847 0.06510 0.06779 0.07731 Alpha virt. eigenvalues -- 0.08235 0.09176 0.10595 0.10838 0.11148 Alpha virt. eigenvalues -- 0.11746 0.11887 0.12304 0.12684 0.12943 Alpha virt. eigenvalues -- 0.13806 0.14440 0.14608 0.14731 0.15398 Alpha virt. eigenvalues -- 0.15564 0.15856 0.16442 0.16744 0.17402 Alpha virt. eigenvalues -- 0.17595 0.18908 0.19671 0.20069 0.20709 Alpha virt. eigenvalues -- 0.21755 0.21962 0.22549 0.23013 0.23264 Alpha virt. eigenvalues -- 0.23617 0.24725 0.24843 0.25036 0.25518 Alpha virt. eigenvalues -- 0.26266 0.26607 0.27021 0.27556 0.27897 Alpha virt. eigenvalues -- 0.28663 0.29021 0.29381 0.29445 0.29943 Alpha virt. eigenvalues -- 0.30795 0.31389 0.31949 0.32152 0.32647 Alpha virt. eigenvalues -- 0.33266 0.33461 0.34228 0.34685 0.35641 Alpha virt. eigenvalues -- 0.36258 0.36464 0.37294 0.37971 0.38374 Alpha virt. eigenvalues -- 0.38889 0.39139 0.39387 0.40218 0.40536 Alpha virt. eigenvalues -- 0.40945 0.41314 0.41601 0.42135 0.42789 Alpha virt. eigenvalues -- 0.43037 0.43276 0.43900 0.44471 0.44749 Alpha virt. eigenvalues -- 0.45088 0.45536 0.46139 0.46925 0.47313 Alpha virt. eigenvalues -- 0.47517 0.48207 0.48889 0.49060 0.49709 Alpha virt. eigenvalues -- 0.50557 0.50894 0.51791 0.52438 0.52575 Alpha virt. eigenvalues -- 0.53077 0.53213 0.54042 0.54983 0.55924 Alpha virt. eigenvalues -- 0.56560 0.56827 0.57720 0.57988 0.58823 Alpha virt. eigenvalues -- 0.59314 0.59681 0.60302 0.61108 0.61562 Alpha virt. eigenvalues -- 0.62359 0.63155 0.64437 0.64994 0.65146 Alpha virt. eigenvalues -- 0.65733 0.66699 0.67273 0.67775 0.69777 Alpha virt. eigenvalues -- 0.70614 0.71098 0.71846 0.72840 0.73441 Alpha virt. eigenvalues -- 0.74134 0.74624 0.74940 0.75982 0.76262 Alpha virt. eigenvalues -- 0.76829 0.78225 0.78714 0.79753 0.80480 Alpha virt. eigenvalues -- 0.80896 0.81613 0.82098 0.82628 0.82746 Alpha virt. eigenvalues -- 0.83062 0.83279 0.83781 0.85198 0.85412 Alpha virt. eigenvalues -- 0.86222 0.87527 0.88205 0.88575 0.88716 Alpha virt. eigenvalues -- 0.89569 0.90008 0.90638 0.91500 0.91514 Alpha virt. eigenvalues -- 0.92361 0.92949 0.93680 0.94532 0.95323 Alpha virt. eigenvalues -- 0.95657 0.96758 0.97186 0.97577 0.97935 Alpha virt. eigenvalues -- 0.98619 0.99144 0.99812 1.01063 1.01764 Alpha virt. eigenvalues -- 1.02100 1.02798 1.03140 1.03663 1.04413 Alpha virt. eigenvalues -- 1.05290 1.06276 1.06398 1.07271 1.07496 Alpha virt. eigenvalues -- 1.07898 1.08465 1.09210 1.09765 1.10426 Alpha virt. eigenvalues -- 1.11311 1.13083 1.13156 1.13908 1.14620 Alpha virt. eigenvalues -- 1.15564 1.16681 1.17027 1.17612 1.18509 Alpha virt. eigenvalues -- 1.19497 1.20054 1.20878 1.21448 1.21881 Alpha virt. eigenvalues -- 1.22919 1.23815 1.24797 1.25059 1.26156 Alpha virt. eigenvalues -- 1.26734 1.28678 1.28776 1.29468 1.30296 Alpha virt. eigenvalues -- 1.31719 1.31900 1.32696 1.33492 1.33826 Alpha virt. eigenvalues -- 1.34890 1.35972 1.36605 1.36816 1.38425 Alpha virt. eigenvalues -- 1.39526 1.40714 1.40868 1.41359 1.42383 Alpha virt. eigenvalues -- 1.42953 1.44370 1.44819 1.46326 1.46634 Alpha virt. eigenvalues -- 1.47358 1.48373 1.49088 1.50042 1.50865 Alpha virt. eigenvalues -- 1.52008 1.53009 1.54330 1.54929 1.55592 Alpha virt. eigenvalues -- 1.55753 1.56422 1.57825 1.58425 1.58902 Alpha virt. eigenvalues -- 1.59202 1.60004 1.60691 1.61552 1.62192 Alpha virt. eigenvalues -- 1.62941 1.63315 1.64055 1.65105 1.65718 Alpha virt. eigenvalues -- 1.66782 1.67309 1.67935 1.68515 1.69286 Alpha virt. eigenvalues -- 1.70056 1.71349 1.72064 1.72770 1.72904 Alpha virt. eigenvalues -- 1.73453 1.74593 1.74909 1.76623 1.77044 Alpha virt. eigenvalues -- 1.78195 1.78831 1.79709 1.80109 1.81258 Alpha virt. eigenvalues -- 1.81453 1.82810 1.83317 1.84793 1.85747 Alpha virt. eigenvalues -- 1.87248 1.88018 1.88647 1.88794 1.89849 Alpha virt. eigenvalues -- 1.90885 1.91613 1.92440 1.93528 1.93925 Alpha virt. eigenvalues -- 1.94729 1.95776 1.98586 1.99908 2.00385 Alpha virt. eigenvalues -- 2.00811 2.01369 2.02726 2.03784 2.04701 Alpha virt. eigenvalues -- 2.06500 2.07572 2.09219 2.09693 2.10360 Alpha virt. eigenvalues -- 2.11482 2.11916 2.12606 2.12825 2.14140 Alpha virt. eigenvalues -- 2.15351 2.16797 2.17493 2.17942 2.18806 Alpha virt. eigenvalues -- 2.19346 2.20631 2.22165 2.23445 2.23771 Alpha virt. eigenvalues -- 2.25044 2.25829 2.27561 2.28367 2.29740 Alpha virt. eigenvalues -- 2.30347 2.33069 2.34560 2.35080 2.36444 Alpha virt. eigenvalues -- 2.37331 2.39122 2.40087 2.40893 2.42181 Alpha virt. eigenvalues -- 2.42777 2.43813 2.45777 2.46988 2.47776 Alpha virt. eigenvalues -- 2.49223 2.49754 2.51274 2.54945 2.55820 Alpha virt. eigenvalues -- 2.58048 2.59872 2.60681 2.63574 2.66160 Alpha virt. eigenvalues -- 2.67619 2.68481 2.70703 2.73124 2.74209 Alpha virt. eigenvalues -- 2.75039 2.77247 2.77917 2.80881 2.82042 Alpha virt. eigenvalues -- 2.83206 2.83853 2.86059 2.87379 2.90260 Alpha virt. eigenvalues -- 2.91557 2.94946 2.95951 2.98010 3.00772 Alpha virt. eigenvalues -- 3.01857 3.04291 3.06485 3.07503 3.09885 Alpha virt. eigenvalues -- 3.13513 3.14805 3.16447 3.19775 3.20074 Alpha virt. eigenvalues -- 3.20989 3.24224 3.25545 3.27143 3.28910 Alpha virt. eigenvalues -- 3.30044 3.31477 3.32088 3.34330 3.35382 Alpha virt. eigenvalues -- 3.37889 3.38943 3.40024 3.41176 3.43337 Alpha virt. eigenvalues -- 3.43983 3.45760 3.46639 3.48465 3.49810 Alpha virt. eigenvalues -- 3.50326 3.51794 3.52300 3.53149 3.54431 Alpha virt. eigenvalues -- 3.56149 3.57452 3.59385 3.61644 3.62536 Alpha virt. eigenvalues -- 3.64054 3.65646 3.67138 3.67398 3.67716 Alpha virt. eigenvalues -- 3.69286 3.70204 3.72049 3.73315 3.73966 Alpha virt. eigenvalues -- 3.74387 3.75478 3.76598 3.77861 3.78907 Alpha virt. eigenvalues -- 3.81803 3.83651 3.84267 3.84946 3.87631 Alpha virt. eigenvalues -- 3.89133 3.91051 3.91732 3.93322 3.94124 Alpha virt. eigenvalues -- 3.94676 3.95535 3.98145 3.98983 3.99772 Alpha virt. eigenvalues -- 4.02814 4.03735 4.04482 4.05388 4.06874 Alpha virt. eigenvalues -- 4.08644 4.09426 4.10378 4.10744 4.11703 Alpha virt. eigenvalues -- 4.13713 4.16559 4.17397 4.18478 4.20087 Alpha virt. eigenvalues -- 4.20813 4.21942 4.23830 4.25632 4.27171 Alpha virt. eigenvalues -- 4.29147 4.32040 4.32462 4.34275 4.35510 Alpha virt. eigenvalues -- 4.37250 4.38327 4.40835 4.41518 4.42465 Alpha virt. eigenvalues -- 4.45166 4.45752 4.47094 4.49428 4.49813 Alpha virt. eigenvalues -- 4.51898 4.52992 4.53984 4.56843 4.57273 Alpha virt. eigenvalues -- 4.58716 4.59568 4.60423 4.61814 4.63999 Alpha virt. eigenvalues -- 4.66063 4.67078 4.67410 4.69859 4.71857 Alpha virt. eigenvalues -- 4.71952 4.75052 4.77020 4.79000 4.80493 Alpha virt. eigenvalues -- 4.81410 4.81593 4.86170 4.86929 4.89691 Alpha virt. eigenvalues -- 4.89930 4.92361 4.95265 4.96762 4.97479 Alpha virt. eigenvalues -- 4.99150 4.99904 5.01709 5.03622 5.04849 Alpha virt. eigenvalues -- 5.06125 5.08494 5.11223 5.12089 5.12467 Alpha virt. eigenvalues -- 5.15427 5.16721 5.17857 5.19093 5.21073 Alpha virt. eigenvalues -- 5.21811 5.22294 5.24935 5.25567 5.27007 Alpha virt. eigenvalues -- 5.29525 5.31955 5.34372 5.34542 5.36735 Alpha virt. eigenvalues -- 5.39132 5.40364 5.44452 5.44971 5.48018 Alpha virt. eigenvalues -- 5.51361 5.54926 5.57039 5.57890 5.59308 Alpha virt. eigenvalues -- 5.61697 5.65954 5.66402 5.68348 5.69452 Alpha virt. eigenvalues -- 5.76127 5.81715 5.84213 5.86519 5.87895 Alpha virt. eigenvalues -- 5.90818 5.92323 5.93942 5.96158 5.98002 Alpha virt. eigenvalues -- 6.01302 6.01725 6.06348 6.07247 6.10605 Alpha virt. eigenvalues -- 6.20368 6.21919 6.22225 6.25248 6.27512 Alpha virt. eigenvalues -- 6.29940 6.32323 6.37020 6.39996 6.44216 Alpha virt. eigenvalues -- 6.44250 6.48929 6.51125 6.53021 6.54661 Alpha virt. eigenvalues -- 6.56364 6.58288 6.61042 6.61620 6.65200 Alpha virt. eigenvalues -- 6.67245 6.70054 6.72969 6.74305 6.77288 Alpha virt. eigenvalues -- 6.78374 6.79773 6.81518 6.89914 6.92180 Alpha virt. eigenvalues -- 6.92255 6.97405 6.98544 7.00133 7.01930 Alpha virt. eigenvalues -- 7.03589 7.10404 7.12854 7.15560 7.17739 Alpha virt. eigenvalues -- 7.20168 7.25775 7.27549 7.29502 7.35635 Alpha virt. eigenvalues -- 7.38906 7.48284 7.51989 7.60003 7.74866 Alpha virt. eigenvalues -- 7.81831 7.84143 7.97797 8.21528 8.32330 Alpha virt. eigenvalues -- 8.36183 13.49625 15.11018 15.30147 15.48525 Alpha virt. eigenvalues -- 17.42641 17.63841 17.69612 18.26348 19.23920 Beta occ. eigenvalues -- -19.35647 -19.32157 -19.31798 -19.29723 -10.35657 Beta occ. eigenvalues -- -10.35217 -10.29453 -10.28892 -10.28886 -1.27204 Beta occ. eigenvalues -- -1.24458 -1.03040 -0.96265 -0.88485 -0.83891 Beta occ. eigenvalues -- -0.80364 -0.72084 -0.68576 -0.62844 -0.59990 Beta occ. eigenvalues -- -0.59805 -0.57329 -0.56082 -0.54705 -0.51905 Beta occ. eigenvalues -- -0.50042 -0.48936 -0.48628 -0.48215 -0.47685 Beta occ. eigenvalues -- -0.44868 -0.42929 -0.42100 -0.39749 -0.36495 Beta occ. eigenvalues -- -0.34077 Beta virt. eigenvalues -- -0.02374 0.02486 0.03314 0.03739 0.04215 Beta virt. eigenvalues -- 0.05196 0.05593 0.05872 0.06552 0.06845 Beta virt. eigenvalues -- 0.07805 0.08279 0.09179 0.10600 0.10839 Beta virt. eigenvalues -- 0.11186 0.11758 0.11967 0.12311 0.12696 Beta virt. eigenvalues -- 0.13053 0.13812 0.14491 0.14630 0.14818 Beta virt. eigenvalues -- 0.15467 0.15827 0.15862 0.16551 0.16780 Beta virt. eigenvalues -- 0.17445 0.17658 0.18937 0.19738 0.20099 Beta virt. eigenvalues -- 0.20810 0.21869 0.22181 0.22620 0.23073 Beta virt. eigenvalues -- 0.23297 0.24072 0.24852 0.25101 0.25186 Beta virt. eigenvalues -- 0.25533 0.26382 0.26802 0.27141 0.27608 Beta virt. eigenvalues -- 0.28011 0.28721 0.29141 0.29447 0.29534 Beta virt. eigenvalues -- 0.30261 0.30921 0.31433 0.32050 0.32200 Beta virt. eigenvalues -- 0.32661 0.33276 0.33498 0.34338 0.34715 Beta virt. eigenvalues -- 0.35649 0.36295 0.36556 0.37347 0.37988 Beta virt. eigenvalues -- 0.38415 0.38906 0.39148 0.39419 0.40270 Beta virt. eigenvalues -- 0.40557 0.40978 0.41354 0.41639 0.42171 Beta virt. eigenvalues -- 0.42816 0.43054 0.43335 0.43927 0.44500 Beta virt. eigenvalues -- 0.44820 0.45110 0.45595 0.46155 0.46945 Beta virt. eigenvalues -- 0.47316 0.47516 0.48244 0.48912 0.49089 Beta virt. eigenvalues -- 0.49727 0.50621 0.50901 0.51812 0.52455 Beta virt. eigenvalues -- 0.52606 0.53093 0.53241 0.54063 0.55040 Beta virt. eigenvalues -- 0.55929 0.56594 0.56863 0.57791 0.58063 Beta virt. eigenvalues -- 0.58869 0.59348 0.59698 0.60385 0.61163 Beta virt. eigenvalues -- 0.61573 0.62412 0.63195 0.64469 0.65024 Beta virt. eigenvalues -- 0.65222 0.65791 0.66727 0.67389 0.67851 Beta virt. eigenvalues -- 0.69850 0.70651 0.71156 0.71981 0.72861 Beta virt. eigenvalues -- 0.73476 0.74210 0.74685 0.75069 0.75994 Beta virt. eigenvalues -- 0.76283 0.76894 0.78338 0.78805 0.79796 Beta virt. eigenvalues -- 0.80493 0.81140 0.81781 0.82380 0.82703 Beta virt. eigenvalues -- 0.82970 0.83162 0.83509 0.83865 0.85280 Beta virt. eigenvalues -- 0.85550 0.86257 0.87594 0.88232 0.88610 Beta virt. eigenvalues -- 0.88749 0.89630 0.90027 0.90702 0.91528 Beta virt. eigenvalues -- 0.91661 0.92404 0.92978 0.93770 0.94652 Beta virt. eigenvalues -- 0.95360 0.95780 0.96780 0.97285 0.97650 Beta virt. eigenvalues -- 0.98042 0.98643 0.99202 0.99998 1.01127 Beta virt. eigenvalues -- 1.01782 1.02188 1.02911 1.03166 1.03688 Beta virt. eigenvalues -- 1.04470 1.05390 1.06408 1.06692 1.07295 Beta virt. eigenvalues -- 1.07558 1.07950 1.08546 1.09319 1.09833 Beta virt. eigenvalues -- 1.10464 1.11371 1.13111 1.13210 1.13957 Beta virt. eigenvalues -- 1.14708 1.15611 1.16710 1.17057 1.17635 Beta virt. eigenvalues -- 1.18561 1.19525 1.20079 1.20932 1.21511 Beta virt. eigenvalues -- 1.21926 1.22942 1.23874 1.24818 1.25189 Beta virt. eigenvalues -- 1.26184 1.26907 1.28763 1.28843 1.29530 Beta virt. eigenvalues -- 1.30343 1.31750 1.31918 1.32856 1.33577 Beta virt. eigenvalues -- 1.33877 1.34934 1.36059 1.36632 1.36856 Beta virt. eigenvalues -- 1.38508 1.39653 1.40748 1.41001 1.41598 Beta virt. eigenvalues -- 1.42431 1.43091 1.44505 1.44878 1.46359 Beta virt. eigenvalues -- 1.46684 1.47416 1.48413 1.49308 1.50155 Beta virt. eigenvalues -- 1.50944 1.52141 1.53090 1.54421 1.54995 Beta virt. eigenvalues -- 1.55638 1.55778 1.56491 1.57881 1.58457 Beta virt. eigenvalues -- 1.58917 1.59300 1.60081 1.60756 1.61578 Beta virt. eigenvalues -- 1.62283 1.63014 1.63384 1.64095 1.65187 Beta virt. eigenvalues -- 1.65765 1.66876 1.67379 1.67980 1.68551 Beta virt. eigenvalues -- 1.69394 1.70098 1.71423 1.72106 1.72838 Beta virt. eigenvalues -- 1.72961 1.73523 1.74631 1.74986 1.76659 Beta virt. eigenvalues -- 1.77091 1.78259 1.78863 1.79818 1.80238 Beta virt. eigenvalues -- 1.81342 1.81489 1.82863 1.83391 1.84886 Beta virt. eigenvalues -- 1.85795 1.87327 1.88078 1.88754 1.88933 Beta virt. eigenvalues -- 1.89888 1.91015 1.91659 1.92505 1.93691 Beta virt. eigenvalues -- 1.94082 1.94769 1.95915 1.98731 2.00048 Beta virt. eigenvalues -- 2.00592 2.00899 2.01718 2.02829 2.03969 Beta virt. eigenvalues -- 2.05005 2.06670 2.08194 2.09582 2.10100 Beta virt. eigenvalues -- 2.10518 2.11678 2.12233 2.12934 2.13286 Beta virt. eigenvalues -- 2.14527 2.15680 2.16989 2.17764 2.18188 Beta virt. eigenvalues -- 2.19014 2.19587 2.21086 2.22524 2.24041 Beta virt. eigenvalues -- 2.24241 2.25758 2.26037 2.27801 2.28483 Beta virt. eigenvalues -- 2.30015 2.30887 2.33206 2.34780 2.35460 Beta virt. eigenvalues -- 2.36729 2.37620 2.39230 2.40180 2.41430 Beta virt. eigenvalues -- 2.42362 2.43002 2.43980 2.45855 2.47131 Beta virt. eigenvalues -- 2.48160 2.49328 2.50000 2.51371 2.55190 Beta virt. eigenvalues -- 2.56048 2.58383 2.60070 2.60920 2.63836 Beta virt. eigenvalues -- 2.66372 2.67688 2.68753 2.71169 2.73493 Beta virt. eigenvalues -- 2.74346 2.75175 2.77748 2.78183 2.81029 Beta virt. eigenvalues -- 2.82241 2.83391 2.84038 2.86419 2.87536 Beta virt. eigenvalues -- 2.90448 2.91665 2.95153 2.96090 2.98141 Beta virt. eigenvalues -- 3.01327 3.02273 3.04438 3.06655 3.07748 Beta virt. eigenvalues -- 3.10015 3.13745 3.14891 3.16534 3.19798 Beta virt. eigenvalues -- 3.20137 3.21073 3.24340 3.25897 3.28316 Beta virt. eigenvalues -- 3.29383 3.30151 3.31655 3.32183 3.34464 Beta virt. eigenvalues -- 3.35642 3.38034 3.39044 3.40286 3.41383 Beta virt. eigenvalues -- 3.43412 3.43997 3.45841 3.46704 3.48692 Beta virt. eigenvalues -- 3.49921 3.50391 3.51873 3.52448 3.53194 Beta virt. eigenvalues -- 3.54511 3.56227 3.57495 3.59489 3.61790 Beta virt. eigenvalues -- 3.62574 3.64086 3.65706 3.67206 3.67446 Beta virt. eigenvalues -- 3.67762 3.69298 3.70260 3.72091 3.73361 Beta virt. eigenvalues -- 3.74005 3.74408 3.75520 3.76657 3.77909 Beta virt. eigenvalues -- 3.78941 3.81836 3.83680 3.84347 3.85016 Beta virt. eigenvalues -- 3.87654 3.89206 3.91218 3.91773 3.93377 Beta virt. eigenvalues -- 3.94257 3.94715 3.95561 3.98321 3.99043 Beta virt. eigenvalues -- 3.99907 4.02886 4.03846 4.04544 4.05432 Beta virt. eigenvalues -- 4.06913 4.08674 4.09504 4.10437 4.10786 Beta virt. eigenvalues -- 4.11749 4.13806 4.16632 4.17526 4.18607 Beta virt. eigenvalues -- 4.20186 4.20955 4.22066 4.24018 4.25781 Beta virt. eigenvalues -- 4.27459 4.29288 4.32322 4.32560 4.34360 Beta virt. eigenvalues -- 4.35557 4.37606 4.39087 4.41090 4.41694 Beta virt. eigenvalues -- 4.42536 4.45451 4.46428 4.47890 4.49458 Beta virt. eigenvalues -- 4.49957 4.51994 4.53221 4.54098 4.56964 Beta virt. eigenvalues -- 4.57500 4.58855 4.59806 4.60776 4.62071 Beta virt. eigenvalues -- 4.64089 4.66450 4.67193 4.67489 4.70067 Beta virt. eigenvalues -- 4.72248 4.72649 4.75170 4.77379 4.79399 Beta virt. eigenvalues -- 4.81007 4.81681 4.81806 4.86504 4.87079 Beta virt. eigenvalues -- 4.89880 4.90051 4.92437 4.95350 4.96805 Beta virt. eigenvalues -- 4.97547 4.99258 5.00018 5.01749 5.03693 Beta virt. eigenvalues -- 5.04954 5.06146 5.08613 5.11294 5.12146 Beta virt. eigenvalues -- 5.12566 5.15469 5.16815 5.17885 5.19162 Beta virt. eigenvalues -- 5.21105 5.21868 5.22358 5.24960 5.25605 Beta virt. eigenvalues -- 5.27062 5.29589 5.32025 5.34404 5.34581 Beta virt. eigenvalues -- 5.36766 5.39167 5.40402 5.44504 5.45040 Beta virt. eigenvalues -- 5.48079 5.51414 5.55019 5.57121 5.57956 Beta virt. eigenvalues -- 5.59394 5.61836 5.66068 5.66421 5.68419 Beta virt. eigenvalues -- 5.69604 5.76509 5.81808 5.84434 5.87102 Beta virt. eigenvalues -- 5.87941 5.91066 5.92671 5.94500 5.96313 Beta virt. eigenvalues -- 5.99250 6.01884 6.02216 6.06705 6.08135 Beta virt. eigenvalues -- 6.10655 6.20959 6.23003 6.25100 6.28407 Beta virt. eigenvalues -- 6.28741 6.31162 6.33088 6.37327 6.40131 Beta virt. eigenvalues -- 6.44453 6.44921 6.50188 6.53299 6.53594 Beta virt. eigenvalues -- 6.55167 6.56663 6.58513 6.61665 6.62999 Beta virt. eigenvalues -- 6.67009 6.67780 6.71698 6.73594 6.74523 Beta virt. eigenvalues -- 6.78065 6.80601 6.83543 6.85291 6.90179 Beta virt. eigenvalues -- 6.92232 6.93882 6.99021 7.00498 7.01126 Beta virt. eigenvalues -- 7.03603 7.04321 7.10522 7.13020 7.17055 Beta virt. eigenvalues -- 7.19582 7.22227 7.26531 7.28453 7.31894 Beta virt. eigenvalues -- 7.36146 7.39875 7.51269 7.52078 7.60044 Beta virt. eigenvalues -- 7.74876 7.82820 7.84153 7.99025 8.21532 Beta virt. eigenvalues -- 8.33292 8.36240 13.52514 15.12436 15.30152 Beta virt. eigenvalues -- 15.48528 17.42633 17.63840 17.69628 18.26350 Beta virt. eigenvalues -- 19.23937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418108 0.439149 0.000106 -0.013513 -0.018946 0.010893 2 C 0.439149 6.521629 0.381130 0.455834 -0.432285 -0.168935 3 H 0.000106 0.381130 0.398732 -0.018295 -0.053390 0.018363 4 H -0.013513 0.455834 -0.018295 0.400598 -0.027143 -0.037506 5 C -0.018946 -0.432285 -0.053390 -0.027143 6.041203 0.140431 6 H 0.010893 -0.168935 0.018363 -0.037506 0.140431 0.811407 7 C 0.016107 0.144052 -0.025588 0.001041 -0.163694 -0.080070 8 H 0.001078 -0.045163 -0.028435 0.000244 0.015438 -0.021436 9 H -0.043525 -0.054298 -0.000904 0.005122 -0.028819 0.006836 10 C -0.011387 0.026620 0.012652 0.005065 0.003672 0.014740 11 H -0.000623 0.007041 0.002037 -0.000002 0.021923 -0.006444 12 C 0.002099 -0.006236 -0.003457 -0.000377 -0.011874 -0.032822 13 H 0.000317 0.005989 -0.000175 0.000255 0.005854 -0.011774 14 H 0.000041 -0.004118 -0.001243 -0.000230 0.009679 -0.035133 15 H -0.000005 -0.001160 0.000000 -0.000009 -0.009878 0.004749 16 O -0.009824 0.053434 0.005505 -0.000664 -0.276722 -0.001084 17 O -0.007000 -0.015927 0.019123 0.003032 -0.067811 0.005839 18 H 0.000979 -0.007212 0.006758 -0.004125 0.000883 0.009359 19 O 0.000178 -0.001427 -0.000149 -0.000249 -0.005841 0.003469 20 O 0.001358 0.002512 0.000072 0.000002 -0.018034 0.000153 7 8 9 10 11 12 1 H 0.016107 0.001078 -0.043525 -0.011387 -0.000623 0.002099 2 C 0.144052 -0.045163 -0.054298 0.026620 0.007041 -0.006236 3 H -0.025588 -0.028435 -0.000904 0.012652 0.002037 -0.003457 4 H 0.001041 0.000244 0.005122 0.005065 -0.000002 -0.000377 5 C -0.163694 0.015438 -0.028819 0.003672 0.021923 -0.011874 6 H -0.080070 -0.021436 0.006836 0.014740 -0.006444 -0.032822 7 C 6.210801 0.512753 -0.035480 -0.152650 -0.087447 0.123103 8 H 0.512753 0.636176 -0.147619 -0.158016 -0.017182 0.049011 9 H -0.035480 -0.147619 1.063711 -0.071074 -0.006979 -0.077692 10 C -0.152650 -0.158016 -0.071074 6.029076 0.325149 -0.273590 11 H -0.087447 -0.017182 -0.006979 0.325149 0.595145 -0.095862 12 C 0.123103 0.049011 -0.077692 -0.273590 -0.095862 6.119885 13 H -0.010301 0.006516 -0.042953 -0.012445 0.000210 0.384693 14 H 0.012637 0.007471 0.012267 0.000541 0.008220 0.319706 15 H 0.017642 0.002472 -0.008620 -0.066714 -0.051659 0.504220 16 O 0.017566 0.017309 -0.004425 -0.035930 0.001192 0.024681 17 O -0.072207 -0.037741 0.037716 0.042314 -0.013216 -0.011783 18 H 0.016048 0.003897 -0.001830 -0.005051 0.000790 0.000341 19 O 0.047537 -0.002820 0.007857 -0.088873 -0.073842 0.030442 20 O 0.036677 -0.002549 -0.034665 -0.084447 0.045646 -0.006118 13 14 15 16 17 18 1 H 0.000317 0.000041 -0.000005 -0.009824 -0.007000 0.000979 2 C 0.005989 -0.004118 -0.001160 0.053434 -0.015927 -0.007212 3 H -0.000175 -0.001243 0.000000 0.005505 0.019123 0.006758 4 H 0.000255 -0.000230 -0.000009 -0.000664 0.003032 -0.004125 5 C 0.005854 0.009679 -0.009878 -0.276722 -0.067811 0.000883 6 H -0.011774 -0.035133 0.004749 -0.001084 0.005839 0.009359 7 C -0.010301 0.012637 0.017642 0.017566 -0.072207 0.016048 8 H 0.006516 0.007471 0.002472 0.017309 -0.037741 0.003897 9 H -0.042953 0.012267 -0.008620 -0.004425 0.037716 -0.001830 10 C -0.012445 0.000541 -0.066714 -0.035930 0.042314 -0.005051 11 H 0.000210 0.008220 -0.051659 0.001192 -0.013216 0.000790 12 C 0.384693 0.319706 0.504220 0.024681 -0.011783 0.000341 13 H 0.422955 -0.024213 -0.006453 0.001454 -0.001555 -0.000044 14 H -0.024213 0.390314 -0.024245 0.010036 0.002968 -0.000300 15 H -0.006453 -0.024245 0.465478 0.001614 -0.000546 -0.000078 16 O 0.001454 0.010036 0.001614 8.881981 -0.169822 0.011637 17 O -0.001555 0.002968 -0.000546 -0.169822 8.423144 0.131997 18 H -0.000044 -0.000300 -0.000078 0.011637 0.131997 0.717915 19 O 0.006771 -0.007673 0.040394 -0.000380 0.002718 -0.000170 20 O -0.002234 -0.001014 -0.005123 0.001626 -0.004623 0.000158 19 20 1 H 0.000178 0.001358 2 C -0.001427 0.002512 3 H -0.000149 0.000072 4 H -0.000249 0.000002 5 C -0.005841 -0.018034 6 H 0.003469 0.000153 7 C 0.047537 0.036677 8 H -0.002820 -0.002549 9 H 0.007857 -0.034665 10 C -0.088873 -0.084447 11 H -0.073842 0.045646 12 C 0.030442 -0.006118 13 H 0.006771 -0.002234 14 H -0.007673 -0.001014 15 H 0.040394 -0.005123 16 O -0.000380 0.001626 17 O 0.002718 -0.004623 18 H -0.000170 0.000158 19 O 8.596094 -0.286923 20 O -0.286923 8.741503 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006835 0.000638 0.000035 -0.003206 0.005074 0.003684 2 C 0.000638 0.002016 -0.000033 -0.000102 -0.001500 0.000664 3 H 0.000035 -0.000033 -0.000624 0.000103 0.001798 -0.000040 4 H -0.003206 -0.000102 0.000103 0.003136 -0.003132 -0.001731 5 C 0.005074 -0.001500 0.001798 -0.003132 -0.010568 0.002518 6 H 0.003684 0.000664 -0.000040 -0.001731 0.002518 0.019610 7 C -0.002813 0.010203 0.000124 0.002980 0.011135 -0.003789 8 H -0.004208 -0.005614 -0.001196 0.001197 0.002311 -0.006627 9 H -0.006271 -0.005166 -0.000600 0.001344 -0.005188 -0.009061 10 C 0.000854 -0.000596 0.000018 -0.000245 -0.000847 0.003156 11 H 0.000241 0.000177 0.000171 -0.000183 -0.002696 0.000906 12 C -0.000882 -0.000022 0.000025 0.000276 -0.000864 -0.003455 13 H 0.000095 -0.000168 0.000044 -0.000095 -0.000297 -0.000850 14 H -0.000467 -0.000583 -0.000125 0.000219 0.001457 -0.004561 15 H 0.000023 0.000174 0.000003 0.000016 0.000610 0.000851 16 O -0.000313 -0.000240 0.000103 0.000184 -0.000643 -0.001479 17 O 0.000305 0.000363 0.000107 -0.000093 -0.001018 0.001057 18 H -0.000074 -0.000039 -0.000079 0.000070 0.000397 -0.000116 19 O -0.000547 -0.001017 -0.000214 0.000105 0.001225 -0.000386 20 O 0.000315 0.001420 0.000171 0.000000 -0.000090 0.000211 7 8 9 10 11 12 1 H -0.002813 -0.004208 -0.006271 0.000854 0.000241 -0.000882 2 C 0.010203 -0.005614 -0.005166 -0.000596 0.000177 -0.000022 3 H 0.000124 -0.001196 -0.000600 0.000018 0.000171 0.000025 4 H 0.002980 0.001197 0.001344 -0.000245 -0.000183 0.000276 5 C 0.011135 0.002311 -0.005188 -0.000847 -0.002696 -0.000864 6 H -0.003789 -0.006627 -0.009061 0.003156 0.000906 -0.003455 7 C 0.071032 -0.035538 -0.048059 0.016919 0.000873 -0.002913 8 H -0.035538 0.025515 0.022712 -0.002479 0.000611 0.001907 9 H -0.048059 0.022712 0.053612 -0.013283 -0.000893 0.000798 10 C 0.016919 -0.002479 -0.013283 -0.009155 0.009676 -0.006851 11 H 0.000873 0.000611 -0.000893 0.009676 0.001332 -0.002996 12 C -0.002913 0.001907 0.000798 -0.006851 -0.002996 0.013969 13 H 0.001012 0.000216 0.000344 0.000991 0.000372 0.000719 14 H -0.006945 0.001708 0.004813 0.005194 0.000181 -0.003431 15 H 0.003638 -0.000523 -0.001987 -0.009502 0.000411 0.003449 16 O 0.000041 0.000754 0.000074 0.000409 -0.000538 0.000776 17 O 0.001303 -0.000799 -0.000563 -0.000076 0.000140 -0.000566 18 H -0.000625 0.000171 0.000113 0.000145 -0.000006 0.000013 19 O -0.017008 0.005554 0.026698 -0.033584 -0.003313 0.008475 20 O 0.010884 -0.007428 -0.015558 0.024454 -0.004929 -0.002633 13 14 15 16 17 18 1 H 0.000095 -0.000467 0.000023 -0.000313 0.000305 -0.000074 2 C -0.000168 -0.000583 0.000174 -0.000240 0.000363 -0.000039 3 H 0.000044 -0.000125 0.000003 0.000103 0.000107 -0.000079 4 H -0.000095 0.000219 0.000016 0.000184 -0.000093 0.000070 5 C -0.000297 0.001457 0.000610 -0.000643 -0.001018 0.000397 6 H -0.000850 -0.004561 0.000851 -0.001479 0.001057 -0.000116 7 C 0.001012 -0.006945 0.003638 0.000041 0.001303 -0.000625 8 H 0.000216 0.001708 -0.000523 0.000754 -0.000799 0.000171 9 H 0.000344 0.004813 -0.001987 0.000074 -0.000563 0.000113 10 C 0.000991 0.005194 -0.009502 0.000409 -0.000076 0.000145 11 H 0.000372 0.000181 0.000411 -0.000538 0.000140 -0.000006 12 C 0.000719 -0.003431 0.003449 0.000776 -0.000566 0.000013 13 H -0.003552 0.004647 -0.003638 0.000122 0.000011 -0.000005 14 H 0.004647 0.001190 -0.002703 0.000299 -0.000255 0.000040 15 H -0.003638 -0.002703 0.006204 -0.000024 0.000053 -0.000007 16 O 0.000122 0.000299 -0.000024 0.000849 -0.000686 0.000150 17 O 0.000011 -0.000255 0.000053 -0.000686 0.000579 -0.000062 18 H -0.000005 0.000040 -0.000007 0.000150 -0.000062 -0.000021 19 O -0.000904 -0.001498 0.003673 0.000140 -0.000167 0.000002 20 O -0.000033 0.000356 -0.000293 -0.000055 0.000295 -0.000031 19 20 1 H -0.000547 0.000315 2 C -0.001017 0.001420 3 H -0.000214 0.000171 4 H 0.000105 0.000000 5 C 0.001225 -0.000090 6 H -0.000386 0.000211 7 C -0.017008 0.010884 8 H 0.005554 -0.007428 9 H 0.026698 -0.015558 10 C -0.033584 0.024454 11 H -0.003313 -0.004929 12 C 0.008475 -0.002633 13 H -0.000904 -0.000033 14 H -0.001498 0.000356 15 H 0.003673 -0.000293 16 O 0.000140 -0.000055 17 O -0.000167 0.000295 18 H 0.000002 -0.000031 19 O 0.466872 -0.165098 20 O -0.165098 0.864283 Mulliken charges and spin densities: 1 2 1 H 0.214412 -0.000684 2 C -1.300629 0.000574 3 H 0.287159 -0.000209 4 H 0.230922 0.000844 5 C 0.875354 -0.000317 6 H 0.368964 0.000561 7 C -0.528528 0.012455 8 H 0.208596 -0.001758 9 H 0.425377 0.003877 10 C 0.500347 -0.014801 11 H 0.345902 -0.000464 12 C -1.038370 0.005794 13 H 0.277132 -0.000971 14 H 0.324289 -0.000464 15 H 0.137922 0.000428 16 O -0.529186 -0.000079 17 O -0.266621 -0.000072 18 H 0.118049 0.000034 19 O -0.267113 0.289009 20 O -0.383979 0.706242 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.568136 0.000525 5 C 1.244318 0.000244 7 C 0.105446 0.014575 10 C 0.846249 -0.015266 12 C -0.299026 0.004787 16 O -0.529186 -0.000079 17 O -0.148573 -0.000038 19 O -0.267113 0.289009 20 O -0.383979 0.706242 APT charges: 1 1 H 0.009053 2 C -0.025024 3 H 0.007855 4 H -0.014505 5 C 0.478610 6 H -0.031089 7 C -0.050319 8 H 0.013571 9 H -0.006975 10 C 0.433243 11 H -0.015224 12 C -0.006457 13 H 0.000710 14 H 0.019365 15 H 0.007295 16 O -0.341393 17 O -0.290954 18 H 0.249941 19 O -0.317075 20 O -0.120627 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.022621 5 C 0.447521 7 C -0.043724 10 C 0.418019 12 C 0.020913 16 O -0.341393 17 O -0.041014 19 O -0.317075 20 O -0.120627 Electronic spatial extent (au): = 1439.3633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3560 Y= 1.9664 Z= 0.6549 Tot= 3.9444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7698 YY= -54.6258 ZZ= -54.3657 XY= 7.0259 XZ= -2.6039 YZ= 1.4342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8494 YY= 0.2947 ZZ= 0.5547 XY= 7.0259 XZ= -2.6039 YZ= 1.4342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.3851 YYY= -5.2315 ZZZ= -3.3140 XYY= -8.9648 XXY= -2.2189 XXZ= -13.9252 XZZ= 1.6973 YZZ= -3.1946 YYZ= -3.5993 XYZ= -4.2061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1102.2801 YYYY= -372.6810 ZZZZ= -296.7693 XXXY= 54.7213 XXXZ= 26.1328 YYYX= 10.4444 YYYZ= 5.8648 ZZZX= 17.8903 ZZZY= 7.9917 XXYY= -242.2859 XXZZ= -224.5932 YYZZ= -109.2041 XXYZ= 21.5527 YYXZ= 9.9868 ZZXY= 5.4878 N-N= 5.003036424804D+02 E-N=-2.167645428720D+03 KE= 4.950184889229D+02 Exact polarizability: 87.828 -1.058 85.715 -1.221 0.495 74.320 Approx polarizability: 83.271 -1.428 97.288 1.511 1.517 81.108 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.05762 -0.02056 -0.01922 2 C(13) 0.00113 1.27196 0.45387 0.42428 3 H(1) -0.00001 -0.05499 -0.01962 -0.01834 4 H(1) 0.00008 0.37949 0.13541 0.12659 5 C(13) -0.00045 -0.50234 -0.17925 -0.16756 6 H(1) 0.00015 0.66558 0.23750 0.22202 7 C(13) 0.00471 5.29275 1.88858 1.76547 8 H(1) -0.00018 -0.79253 -0.28279 -0.26436 9 H(1) -0.00019 -0.86273 -0.30784 -0.28778 10 C(13) -0.01029 -11.56296 -4.12595 -3.85699 11 H(1) 0.00315 14.09098 5.02801 4.70025 12 C(13) 0.00026 0.28836 0.10289 0.09619 13 H(1) -0.00011 -0.48908 -0.17452 -0.16314 14 H(1) -0.00035 -1.58299 -0.56485 -0.52803 15 H(1) -0.00011 -0.48263 -0.17221 -0.16099 16 O(17) 0.00002 -0.01298 -0.00463 -0.00433 17 O(17) 0.00005 -0.03036 -0.01083 -0.01013 18 H(1) 0.00000 -0.00462 -0.00165 -0.00154 19 O(17) 0.04034 -24.45398 -8.72579 -8.15697 20 O(17) 0.03951 -23.95131 -8.54642 -7.98930 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001292 -0.000848 -0.000444 2 Atom 0.002605 -0.001549 -0.001056 3 Atom 0.002118 -0.001007 -0.001111 4 Atom 0.001244 -0.000577 -0.000667 5 Atom 0.004042 -0.001567 -0.002475 6 Atom 0.001549 0.000064 -0.001614 7 Atom 0.016290 -0.006981 -0.009310 8 Atom 0.013569 -0.005339 -0.008230 9 Atom 0.002904 -0.002678 -0.000226 10 Atom 0.008720 0.000036 -0.008756 11 Atom 0.004366 -0.005314 0.000949 12 Atom -0.002995 0.007326 -0.004330 13 Atom -0.003019 0.006895 -0.003875 14 Atom -0.000637 0.001981 -0.001344 15 Atom -0.004729 0.006276 -0.001547 16 Atom 0.002681 -0.001470 -0.001211 17 Atom 0.002800 -0.001776 -0.001025 18 Atom 0.001634 -0.000944 -0.000691 19 Atom -0.408280 -0.853800 1.262080 20 Atom -0.750809 -1.525542 2.276351 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000734 -0.001079 0.000356 2 Atom -0.000413 -0.001543 -0.000023 3 Atom 0.000061 -0.000709 -0.000061 4 Atom -0.000518 -0.000185 0.000014 5 Atom -0.001613 -0.000029 0.000110 6 Atom -0.002279 0.000065 -0.000093 7 Atom 0.006358 -0.014127 -0.006900 8 Atom -0.001554 -0.004638 0.000044 9 Atom -0.005011 -0.005784 0.003749 10 Atom -0.010501 0.005736 -0.005686 11 Atom -0.005918 0.013192 -0.005979 12 Atom -0.006500 0.001344 -0.002754 13 Atom -0.003299 -0.000133 0.000138 14 Atom -0.002915 0.001314 -0.002022 15 Atom -0.000909 0.000369 -0.006017 16 Atom -0.001368 0.000890 -0.000347 17 Atom 0.000186 0.001655 0.000002 18 Atom 0.000155 0.000853 0.000067 19 Atom -0.007793 -0.876501 -0.046151 20 Atom 0.035751 -1.661065 -0.067161 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.576 -0.205 -0.192 0.2319 0.9619 -0.1449 1 H(1) Bbb -0.0010 -0.512 -0.183 -0.171 0.4396 0.0292 0.8977 Bcc 0.0020 1.088 0.388 0.363 0.8677 -0.2718 -0.4161 Baa -0.0018 -0.237 -0.084 -0.079 0.3049 0.6602 0.6865 2 C(13) Bbb -0.0014 -0.193 -0.069 -0.064 -0.1692 0.7469 -0.6431 Bcc 0.0032 0.429 0.153 0.143 0.9372 -0.0799 -0.3394 Baa -0.0013 -0.677 -0.241 -0.226 0.1987 0.1777 0.9638 3 H(1) Bbb -0.0010 -0.534 -0.190 -0.178 -0.0577 0.9838 -0.1695 Bcc 0.0023 1.211 0.432 0.404 0.9784 0.0219 -0.2058 Baa -0.0007 -0.392 -0.140 -0.131 0.2599 0.8010 0.5394 4 H(1) Bbb -0.0007 -0.353 -0.126 -0.118 -0.0658 -0.5426 0.8374 Bcc 0.0014 0.746 0.266 0.249 0.9634 -0.2531 -0.0883 Baa -0.0025 -0.335 -0.119 -0.112 -0.0425 -0.1898 0.9809 5 C(13) Bbb -0.0020 -0.266 -0.095 -0.089 0.2548 0.9473 0.1943 Bcc 0.0045 0.600 0.214 0.200 0.9661 -0.2581 -0.0081 Baa -0.0016 -0.876 -0.313 -0.292 0.3245 0.4777 0.8164 6 H(1) Bbb -0.0016 -0.834 -0.298 -0.278 0.4902 0.6532 -0.5771 Bcc 0.0032 1.711 0.610 0.571 0.8090 -0.5874 0.0222 Baa -0.0172 -2.312 -0.825 -0.771 0.2889 0.4048 0.8676 7 C(13) Bbb -0.0077 -1.029 -0.367 -0.343 -0.3956 0.8757 -0.2769 Bcc 0.0249 3.342 1.192 1.115 0.8718 0.2632 -0.4131 Baa -0.0092 -4.906 -1.751 -1.636 0.2038 0.0711 0.9764 8 H(1) Bbb -0.0054 -2.901 -1.035 -0.968 0.0606 0.9945 -0.0850 Bcc 0.0146 7.807 2.786 2.604 0.9771 -0.0765 -0.1984 Baa -0.0057 -3.036 -1.083 -1.013 0.3793 0.8997 -0.2160 9 H(1) Bbb -0.0046 -2.481 -0.885 -0.827 0.5850 -0.0523 0.8093 Bcc 0.0103 5.517 1.968 1.840 0.7169 -0.4333 -0.5462 Baa -0.0116 -1.553 -0.554 -0.518 -0.0503 0.4023 0.9141 10 C(13) Bbb -0.0065 -0.875 -0.312 -0.292 0.6146 0.7339 -0.2892 Bcc 0.0181 2.428 0.866 0.810 0.7872 -0.5473 0.2841 Baa -0.0108 -5.744 -2.050 -1.916 -0.5973 0.2027 0.7760 11 H(1) Bbb -0.0081 -4.325 -1.543 -1.443 0.3819 0.9227 0.0529 Bcc 0.0189 10.070 3.593 3.359 0.7053 -0.3279 0.6285 Baa -0.0061 -0.823 -0.294 -0.275 0.9013 0.4331 -0.0102 12 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 -0.0755 0.1802 0.9807 Bcc 0.0111 1.486 0.530 0.496 -0.4266 0.8831 -0.1951 Baa -0.0041 -2.166 -0.773 -0.722 0.8648 0.2550 0.4325 13 H(1) Bbb -0.0038 -2.047 -0.730 -0.683 -0.4102 -0.1378 0.9015 Bcc 0.0079 4.212 1.503 1.405 -0.2895 0.9571 0.0145 Baa -0.0025 -1.346 -0.480 -0.449 0.8429 0.5377 -0.0171 14 H(1) Bbb -0.0023 -1.221 -0.436 -0.407 -0.1827 0.3161 0.9309 Bcc 0.0048 2.567 0.916 0.856 -0.5060 0.7816 -0.3648 Baa -0.0049 -2.621 -0.935 -0.874 0.6778 0.3902 0.6232 15 H(1) Bbb -0.0047 -2.505 -0.894 -0.835 0.7321 -0.2799 -0.6210 Bcc 0.0096 5.126 1.829 1.710 -0.0679 0.8771 -0.4754 Baa -0.0019 0.137 0.049 0.046 0.2560 0.9546 0.1524 16 O(17) Bbb -0.0014 0.101 0.036 0.034 -0.2408 -0.0897 0.9664 Bcc 0.0033 -0.238 -0.085 -0.079 0.9362 -0.2841 0.2069 Baa -0.0018 0.131 0.047 0.044 -0.1545 0.9330 0.3249 17 O(17) Bbb -0.0016 0.117 0.042 0.039 -0.3143 -0.3582 0.8792 Bcc 0.0034 -0.248 -0.088 -0.083 0.9367 0.0337 0.3486 Baa -0.0010 -0.523 -0.187 -0.174 -0.2390 -0.5118 0.8252 18 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 -0.2075 0.8571 0.4715 Bcc 0.0019 1.026 0.366 0.342 0.9486 0.0586 0.3110 Baa -0.8626 62.415 22.271 20.819 0.2755 0.9519 0.1343 19 O(17) Bbb -0.7756 56.125 20.027 18.721 0.8770 -0.3061 0.3703 Bcc 1.6382 -118.540 -42.298 -39.541 -0.3936 -0.0158 0.9191 Baa -1.5275 110.531 39.440 36.869 -0.1240 0.9916 -0.0366 20 O(17) Bbb -1.4837 107.363 38.310 35.812 0.9063 0.1282 0.4027 Bcc 3.0113 -217.894 -77.750 -72.682 -0.4040 -0.0167 0.9146 --------------------------------------------------------------------------------- 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 --- -5.6582 -3.9720 0.0008 0.0012 0.0013 5.3374 Low frequencies --- 49.6734 72.2040 95.7753 Diagonal vibrational polarizability: 13.1790848 25.6716350 61.7866641 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 -- 49.6596 72.2033 95.7741 Red. masses -- 4.6582 4.9996 6.3430 Frc consts -- 0.0068 0.0154 0.0343 IR Inten -- 2.2523 0.4642 1.5114 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.29 -0.10 -0.07 -0.15 0.05 0.19 -0.10 0.03 2 6 -0.02 0.13 -0.05 -0.03 -0.10 0.02 0.14 -0.11 0.04 3 1 0.01 0.13 0.12 0.05 -0.11 -0.05 0.20 -0.11 0.05 4 1 -0.02 0.06 -0.13 -0.06 -0.15 0.03 0.09 -0.16 0.12 5 6 -0.01 0.02 -0.09 -0.05 0.03 0.06 0.04 -0.05 -0.04 6 1 -0.02 0.01 -0.22 -0.16 0.04 0.07 0.01 -0.05 -0.02 7 6 -0.01 0.07 -0.01 -0.01 0.16 0.10 0.08 -0.03 -0.13 8 1 0.01 0.07 -0.03 0.05 0.18 0.25 0.12 -0.04 -0.23 9 1 -0.08 0.08 0.01 0.01 0.31 0.02 0.08 -0.11 -0.09 10 6 0.03 0.11 0.04 -0.07 0.04 -0.01 0.06 0.10 -0.11 11 1 0.00 0.24 -0.02 -0.21 0.02 0.03 0.02 0.25 -0.19 12 6 0.13 0.13 0.23 0.02 0.01 -0.08 0.10 0.14 0.12 13 1 0.17 0.01 0.30 0.25 0.01 -0.11 0.13 -0.02 0.21 14 1 0.16 0.27 0.28 -0.04 0.08 0.08 0.10 0.25 0.20 15 1 0.13 0.15 0.24 -0.08 -0.09 -0.24 0.09 0.21 0.12 16 8 0.01 -0.16 -0.05 0.03 0.01 0.05 -0.05 -0.03 -0.02 17 8 -0.01 -0.19 0.14 0.36 0.02 0.00 -0.13 -0.03 -0.03 18 1 -0.01 -0.18 0.14 0.41 -0.20 -0.04 -0.15 0.01 0.06 19 8 -0.02 -0.04 0.01 -0.07 -0.07 -0.11 0.08 0.01 -0.22 20 8 -0.08 -0.04 -0.23 -0.23 -0.07 -0.01 -0.25 0.00 0.34 4 5 6 A A A Frequencies -- 153.1460 173.1222 218.2834 Red. masses -- 2.7438 4.6097 1.2731 Frc consts -- 0.0379 0.0814 0.0357 IR Inten -- 1.3987 5.8794 1.0416 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.16 0.04 -0.32 0.06 -0.13 0.02 -0.10 0.02 2 6 -0.01 0.19 0.05 -0.11 0.01 -0.15 -0.05 0.04 -0.01 3 1 -0.20 0.20 0.06 -0.12 0.02 -0.13 -0.21 0.05 -0.13 4 1 0.05 0.37 0.09 -0.04 0.00 -0.38 0.00 0.21 0.06 5 6 0.03 0.00 0.00 0.08 -0.02 0.06 -0.02 -0.01 0.00 6 1 0.16 0.00 -0.03 0.11 -0.02 0.08 0.00 -0.01 0.00 7 6 -0.02 -0.15 -0.06 0.05 -0.03 0.16 -0.02 -0.02 0.00 8 1 -0.09 -0.17 -0.20 0.05 -0.03 0.19 -0.02 -0.02 0.00 9 1 0.02 -0.29 0.00 0.07 0.01 0.13 -0.02 -0.02 0.01 10 6 -0.03 -0.04 -0.03 -0.06 -0.02 0.05 -0.02 -0.02 0.00 11 1 0.00 0.02 -0.08 -0.19 0.01 0.06 -0.04 0.00 -0.01 12 6 -0.14 0.00 0.09 -0.16 0.00 0.04 0.03 -0.02 0.03 13 1 -0.42 -0.02 0.15 -0.20 0.02 0.03 0.56 -0.16 0.04 14 1 -0.06 -0.08 -0.09 -0.18 -0.06 0.02 -0.16 0.17 0.49 15 1 -0.01 0.13 0.31 -0.17 0.06 0.03 -0.25 -0.06 -0.37 16 8 -0.04 -0.01 0.02 0.30 0.01 0.00 -0.03 -0.01 0.00 17 8 0.18 -0.01 -0.02 -0.10 -0.01 0.11 0.01 -0.01 -0.01 18 1 0.20 -0.16 0.05 -0.11 0.32 -0.29 0.02 -0.02 -0.10 19 8 0.01 0.00 -0.09 0.05 0.01 -0.21 0.02 0.01 -0.05 20 8 0.00 0.00 0.04 -0.04 0.01 0.01 0.07 0.02 0.03 7 8 9 A A A Frequencies -- 223.6077 254.6711 277.8560 Red. masses -- 1.0957 1.0937 3.1012 Frc consts -- 0.0323 0.0418 0.1411 IR Inten -- 25.0875 92.1544 2.1270 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.46 -0.10 -0.07 0.25 -0.02 0.30 0.10 0.04 2 6 -0.01 0.01 0.01 0.02 0.01 0.04 0.14 0.06 0.08 3 1 0.28 0.01 0.41 0.17 0.01 0.24 0.07 0.07 0.15 4 1 -0.08 -0.37 -0.29 -0.03 -0.20 -0.08 0.13 0.12 0.19 5 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.09 -0.05 -0.01 6 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.12 -0.05 -0.05 7 6 0.00 -0.02 0.01 -0.01 -0.02 -0.03 0.04 -0.05 0.01 8 1 -0.01 -0.02 -0.01 -0.02 -0.02 -0.07 0.06 -0.06 -0.05 9 1 0.00 -0.03 0.01 0.00 -0.06 -0.02 0.03 -0.09 0.03 10 6 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.03 0.03 11 1 -0.02 -0.01 0.00 0.02 0.00 -0.02 0.06 -0.02 0.05 12 6 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.14 0.03 -0.05 13 1 0.12 -0.05 0.02 0.04 -0.02 0.00 0.20 0.04 -0.10 14 1 -0.06 0.03 0.13 0.00 0.02 0.03 -0.36 0.00 0.29 15 1 -0.08 -0.01 -0.09 -0.01 0.00 -0.03 -0.40 0.07 -0.41 16 8 -0.01 0.01 0.00 -0.01 0.01 0.01 0.13 -0.04 -0.03 17 8 0.01 0.03 -0.05 0.01 -0.01 0.04 -0.03 -0.03 -0.12 18 1 -0.03 -0.07 0.41 0.10 0.13 -0.87 -0.06 0.07 0.01 19 8 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.07 0.02 0.15 20 8 0.03 0.00 0.01 0.00 0.00 0.00 -0.16 0.01 -0.05 10 11 12 A A A Frequencies -- 295.8987 332.0871 385.5923 Red. masses -- 3.1745 2.7977 3.4499 Frc consts -- 0.1638 0.1818 0.3022 IR Inten -- 0.9478 1.0789 4.3077 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.16 0.06 0.29 -0.08 -0.03 0.26 0.00 0.04 2 6 0.00 0.08 0.11 0.16 -0.04 -0.02 0.07 -0.02 0.09 3 1 -0.07 0.09 0.21 0.33 -0.05 -0.07 0.14 -0.02 0.13 4 1 0.00 0.12 0.17 0.05 -0.17 0.18 0.00 -0.06 0.29 5 6 -0.03 -0.05 0.00 -0.01 0.11 -0.12 -0.02 0.02 -0.01 6 1 -0.07 -0.05 -0.12 -0.09 0.11 -0.12 -0.02 0.02 -0.02 7 6 0.01 0.12 0.16 -0.03 0.12 -0.01 -0.10 -0.02 0.00 8 1 0.10 0.15 0.43 -0.11 0.16 0.22 -0.14 -0.03 -0.03 9 1 -0.07 0.40 0.05 -0.04 0.32 -0.10 -0.01 -0.06 -0.02 10 6 -0.02 0.00 0.09 -0.02 -0.07 -0.01 -0.19 -0.05 -0.07 11 1 -0.15 -0.01 0.12 -0.04 -0.07 0.00 -0.22 -0.03 -0.07 12 6 0.01 -0.01 0.04 -0.17 -0.04 0.12 0.12 -0.09 0.05 13 1 -0.15 0.05 0.02 -0.17 -0.15 0.19 0.14 -0.24 0.14 14 1 0.10 -0.06 -0.14 -0.28 -0.07 0.26 0.35 0.23 -0.07 15 1 0.12 -0.05 0.18 -0.25 0.19 0.05 0.30 -0.30 0.25 16 8 -0.04 -0.07 0.00 -0.02 0.04 -0.10 0.18 0.00 -0.05 17 8 -0.06 -0.05 -0.25 0.00 0.02 0.07 0.00 -0.01 -0.01 18 1 -0.05 0.01 -0.37 0.02 -0.01 0.02 -0.04 0.09 0.15 19 8 0.06 -0.02 -0.10 0.00 -0.06 -0.02 -0.20 0.07 -0.05 20 8 0.05 -0.01 0.01 0.08 -0.06 0.03 0.06 0.09 0.02 13 14 15 A A A Frequencies -- 468.0143 494.7640 562.9128 Red. masses -- 2.6796 3.5870 3.8050 Frc consts -- 0.3458 0.5173 0.7104 IR Inten -- 2.5226 16.4938 3.5102 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.03 -0.04 0.11 0.03 0.10 -0.09 -0.10 -0.02 2 6 0.09 -0.02 -0.01 -0.13 -0.02 0.16 0.12 0.03 -0.11 3 1 0.21 -0.02 -0.03 -0.14 -0.02 0.25 0.23 0.02 -0.30 4 1 0.00 -0.11 0.15 -0.19 0.00 0.38 0.14 -0.05 -0.25 5 6 -0.02 0.05 -0.08 -0.17 0.01 0.01 0.12 0.08 0.05 6 1 0.03 0.04 -0.07 -0.27 0.02 0.04 0.17 0.07 -0.06 7 6 -0.11 -0.10 0.09 -0.11 0.03 -0.08 0.00 -0.01 0.06 8 1 -0.23 -0.13 -0.20 -0.14 0.00 -0.34 -0.05 -0.05 -0.24 9 1 -0.31 -0.35 0.26 -0.11 -0.22 0.04 0.01 -0.27 0.17 10 6 -0.01 0.03 0.23 0.03 0.10 0.00 -0.14 0.12 0.04 11 1 -0.10 0.04 0.24 0.05 0.16 -0.04 -0.30 0.23 0.00 12 6 0.03 -0.04 -0.03 -0.02 0.14 -0.07 -0.01 0.17 -0.05 13 1 0.13 0.23 -0.20 -0.05 0.27 -0.14 0.05 0.31 -0.15 14 1 0.06 -0.11 -0.13 -0.10 -0.03 -0.07 0.02 0.16 -0.12 15 1 0.01 -0.31 -0.11 -0.08 0.20 -0.15 -0.02 0.00 -0.10 16 8 -0.05 0.02 -0.08 0.17 0.00 -0.07 -0.06 -0.05 0.09 17 8 0.01 0.01 0.04 0.00 0.00 0.01 -0.01 -0.05 -0.06 18 1 0.03 -0.04 0.01 -0.03 0.09 0.13 -0.01 -0.04 -0.08 19 8 0.10 0.04 -0.07 0.07 -0.11 -0.01 -0.16 -0.11 -0.01 20 8 -0.05 0.03 -0.03 0.10 -0.12 0.04 0.15 -0.11 0.07 16 17 18 A A A Frequencies -- 619.2245 839.1364 842.7126 Red. masses -- 2.6758 4.3369 2.2639 Frc consts -- 0.6045 1.7992 0.9472 IR Inten -- 1.5492 10.0246 1.9135 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.21 0.14 -0.25 -0.19 0.23 0.00 -0.10 0.04 2 6 -0.01 0.02 0.01 -0.13 0.00 0.13 0.00 0.03 0.00 3 1 0.25 -0.01 -0.30 0.11 -0.02 -0.07 0.23 0.01 -0.14 4 1 -0.07 -0.17 -0.04 -0.23 -0.21 0.18 -0.10 -0.15 0.09 5 6 -0.02 0.23 0.10 0.05 0.15 0.07 -0.02 0.04 0.01 6 1 -0.14 0.23 -0.10 0.17 0.14 0.05 0.19 0.03 -0.04 7 6 -0.05 0.08 -0.05 0.22 -0.07 0.16 -0.07 -0.12 0.07 8 1 -0.38 0.05 -0.36 0.18 -0.09 -0.03 -0.07 -0.07 0.38 9 1 0.13 -0.31 0.08 0.42 -0.25 0.19 0.00 0.18 -0.09 10 6 0.05 -0.05 -0.02 0.06 -0.03 -0.02 -0.11 -0.03 -0.10 11 1 0.11 -0.11 0.01 -0.10 -0.03 0.00 0.09 -0.19 -0.04 12 6 -0.01 -0.09 0.02 0.02 0.03 -0.01 -0.04 0.12 -0.07 13 1 -0.05 -0.16 0.08 -0.03 -0.01 0.02 0.11 -0.18 0.09 14 1 -0.04 -0.10 0.08 -0.03 -0.02 0.03 0.18 0.61 -0.04 15 1 -0.02 0.03 0.03 0.00 0.16 -0.01 0.12 0.00 0.12 16 8 0.05 -0.07 0.10 -0.08 0.07 -0.29 0.00 0.00 -0.01 17 8 -0.02 -0.09 -0.10 0.00 -0.10 0.01 0.00 -0.01 -0.01 18 1 -0.05 0.01 -0.05 0.01 -0.16 -0.02 0.00 -0.01 0.00 19 8 0.07 0.03 0.00 -0.10 0.00 -0.01 0.15 -0.01 0.07 20 8 -0.04 0.03 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.01 19 20 21 A A A Frequencies -- 899.0763 911.7518 956.4099 Red. masses -- 1.8127 1.7716 2.2424 Frc consts -- 0.8633 0.8677 1.2085 IR Inten -- 4.6690 1.7846 11.2803 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.14 0.08 0.31 0.13 -0.19 -0.20 0.09 0.04 2 6 -0.02 0.04 0.02 0.01 0.00 -0.08 0.09 -0.04 0.03 3 1 0.25 0.01 -0.18 0.02 0.01 0.11 -0.31 -0.01 0.08 4 1 -0.14 -0.19 0.09 -0.05 0.02 0.15 0.35 0.27 -0.37 5 6 -0.01 0.03 -0.02 -0.06 -0.02 -0.03 0.05 -0.02 0.09 6 1 0.21 0.02 -0.09 -0.16 -0.02 -0.05 -0.04 0.00 0.35 7 6 -0.09 -0.11 -0.01 -0.01 0.01 0.15 -0.14 0.02 -0.01 8 1 -0.05 -0.05 0.46 -0.12 -0.03 -0.14 -0.26 0.04 0.10 9 1 -0.14 0.31 -0.19 -0.01 -0.28 0.28 -0.28 0.08 0.01 10 6 0.13 -0.07 0.02 0.08 -0.07 -0.05 0.04 -0.05 0.01 11 1 0.19 0.12 -0.11 -0.05 -0.26 0.09 0.03 -0.14 0.06 12 6 0.07 0.06 0.02 0.06 0.05 -0.08 0.04 0.05 -0.04 13 1 -0.03 0.30 -0.11 -0.15 -0.24 0.14 -0.07 -0.06 0.05 14 1 -0.09 -0.29 0.00 -0.07 0.06 0.14 -0.04 0.02 0.07 15 1 -0.07 0.20 -0.15 0.06 0.55 0.03 0.03 0.29 0.00 16 8 0.02 -0.02 0.05 -0.01 -0.03 0.04 -0.01 0.14 -0.05 17 8 0.00 0.01 -0.01 0.00 0.05 0.01 0.00 -0.15 -0.01 18 1 -0.01 0.03 0.01 0.01 0.01 -0.01 -0.03 -0.03 0.03 19 8 -0.09 0.01 -0.05 -0.04 0.01 -0.01 -0.01 0.01 -0.02 20 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 982.2100 1033.5866 1066.6753 Red. masses -- 2.2255 1.6615 2.5970 Frc consts -- 1.2650 1.0458 1.7410 IR Inten -- 3.1605 1.5648 12.3471 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 0.19 -0.31 -0.05 -0.16 0.10 -0.01 0.05 -0.01 2 6 -0.02 0.01 -0.14 -0.06 0.05 0.03 -0.07 -0.07 0.04 3 1 0.12 0.01 0.16 0.23 0.02 -0.15 -0.23 -0.05 0.20 4 1 -0.16 -0.01 0.31 -0.20 -0.21 0.15 -0.06 0.02 0.10 5 6 -0.10 0.03 0.03 0.03 -0.06 -0.08 0.07 0.05 -0.15 6 1 -0.11 0.04 0.25 0.36 -0.06 -0.07 -0.07 0.05 -0.19 7 6 0.04 -0.04 0.02 0.00 0.03 -0.04 0.09 0.02 -0.06 8 1 0.08 -0.03 0.08 0.35 -0.01 -0.18 -0.26 0.05 -0.02 9 1 0.30 0.02 -0.08 -0.38 0.03 0.07 0.03 -0.02 -0.03 10 6 -0.01 0.02 -0.03 -0.01 0.07 0.03 0.09 -0.14 0.12 11 1 0.07 0.18 -0.14 -0.17 -0.11 0.17 0.09 -0.26 0.18 12 6 0.00 -0.02 0.04 0.01 -0.06 -0.05 -0.10 0.11 -0.02 13 1 0.05 0.18 -0.09 -0.12 -0.31 0.13 0.24 0.05 -0.03 14 1 0.00 -0.14 -0.06 -0.05 0.02 0.12 0.19 0.54 -0.13 15 1 -0.04 -0.19 -0.05 0.04 0.23 0.06 0.08 -0.29 0.14 16 8 0.00 0.15 0.07 0.01 0.10 0.06 0.01 0.05 0.09 17 8 0.00 -0.16 -0.03 0.01 -0.08 -0.01 0.00 -0.04 -0.01 18 1 -0.04 0.02 0.04 -0.03 0.05 0.03 -0.02 0.08 0.01 19 8 0.01 0.00 0.01 0.00 -0.01 0.00 -0.07 0.01 -0.04 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1136.7512 1161.2510 1174.0650 Red. masses -- 2.4727 2.0788 2.0895 Frc consts -- 1.8826 1.6516 1.6970 IR Inten -- 18.3206 10.3679 23.8140 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.02 -0.03 0.31 0.16 -0.22 0.09 0.00 -0.04 2 6 0.06 0.08 -0.05 -0.10 -0.08 -0.07 -0.02 0.00 -0.02 3 1 0.29 0.07 -0.23 -0.10 -0.06 0.38 0.05 0.00 0.07 4 1 0.03 -0.02 -0.08 -0.16 0.06 0.34 -0.07 -0.03 0.11 5 6 -0.15 -0.03 0.17 0.16 0.11 0.10 0.07 -0.03 0.05 6 1 -0.15 -0.03 0.31 0.41 0.10 0.27 0.21 -0.03 0.08 7 6 0.02 -0.01 -0.11 -0.04 0.00 -0.09 -0.08 0.04 0.09 8 1 0.43 -0.02 -0.01 -0.01 0.02 0.05 -0.18 0.04 0.01 9 1 0.04 0.08 -0.15 -0.07 0.17 -0.16 -0.36 -0.05 0.21 10 6 0.09 -0.01 0.15 -0.04 0.02 0.07 0.18 0.10 -0.09 11 1 0.12 -0.21 0.27 -0.09 -0.08 0.14 0.30 0.35 -0.27 12 6 -0.06 0.02 -0.06 0.03 -0.01 -0.03 -0.11 -0.06 -0.01 13 1 0.09 -0.23 0.08 -0.09 -0.10 0.05 0.17 -0.24 0.05 14 1 0.06 0.35 0.02 -0.05 -0.03 0.09 0.09 0.20 -0.11 15 1 0.12 -0.07 0.18 0.01 0.20 0.00 0.05 -0.39 0.14 16 8 0.01 -0.04 -0.06 -0.02 -0.08 -0.03 -0.01 -0.01 -0.02 17 8 0.00 0.02 0.00 -0.01 0.03 -0.01 0.00 0.01 0.00 18 1 0.02 -0.07 -0.01 0.02 -0.06 -0.05 0.01 -0.04 -0.01 19 8 -0.06 0.01 -0.04 0.01 0.00 -0.01 -0.05 0.02 -0.01 20 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 28 29 30 A A A Frequencies -- 1197.1494 1270.6659 1280.6660 Red. masses -- 2.2636 1.9624 3.2686 Frc consts -- 1.9113 1.8668 3.1585 IR Inten -- 9.8807 6.3869 7.3415 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.14 -0.01 0.03 -0.08 0.03 -0.04 0.09 -0.03 2 6 0.04 -0.07 0.03 -0.02 0.03 0.01 0.02 -0.03 0.00 3 1 -0.31 -0.04 0.10 0.06 0.01 -0.04 -0.08 -0.02 0.04 4 1 0.18 0.17 -0.13 -0.05 -0.09 -0.01 0.07 0.09 -0.01 5 6 -0.06 0.16 -0.09 0.05 -0.09 -0.01 -0.05 0.08 -0.01 6 1 -0.30 0.17 -0.10 0.00 -0.10 -0.16 0.08 0.09 0.09 7 6 0.04 -0.15 0.02 -0.04 0.02 -0.01 0.02 -0.01 0.01 8 1 0.19 -0.12 0.27 -0.41 0.06 0.07 0.49 -0.06 -0.11 9 1 -0.04 0.15 -0.09 0.68 -0.05 -0.18 -0.46 0.02 0.13 10 6 0.02 0.15 0.05 -0.04 0.03 0.09 0.00 -0.07 -0.09 11 1 0.03 0.32 -0.05 0.23 0.20 -0.05 -0.35 -0.23 0.07 12 6 0.00 -0.08 -0.09 0.03 -0.03 -0.05 0.01 0.03 0.07 13 1 -0.10 -0.42 0.14 -0.10 -0.17 0.06 0.05 0.22 -0.06 14 1 -0.06 0.06 0.12 -0.08 0.00 0.13 0.05 -0.13 -0.11 15 1 0.09 0.12 0.10 0.06 0.15 0.04 -0.08 -0.09 -0.09 16 8 0.01 -0.01 0.04 -0.01 0.03 -0.01 0.01 -0.02 0.01 17 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.02 0.10 0.01 0.01 -0.03 0.00 -0.01 0.04 0.00 19 8 -0.02 0.00 0.00 -0.01 0.14 -0.01 0.00 0.27 0.01 20 8 0.01 -0.02 0.00 0.01 -0.14 0.00 0.00 -0.24 0.00 31 32 33 A A A Frequencies -- 1313.0219 1354.6825 1377.2174 Red. masses -- 1.2454 1.2401 1.2368 Frc consts -- 1.2651 1.3408 1.3822 IR Inten -- 1.6809 6.2766 4.7287 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.10 -0.03 -0.04 -0.10 0.04 -0.14 -0.08 0.08 2 6 0.02 -0.05 0.02 -0.01 0.03 -0.01 0.02 0.04 0.00 3 1 -0.13 -0.04 0.03 0.03 0.03 0.05 -0.07 0.04 0.00 4 1 0.11 0.10 -0.07 -0.09 -0.07 0.10 -0.07 -0.12 0.07 5 6 -0.05 0.03 -0.03 0.08 0.00 -0.01 -0.01 0.00 -0.09 6 1 0.50 0.02 -0.13 -0.49 0.02 0.11 0.05 0.02 0.77 7 6 -0.09 0.04 0.05 0.01 -0.03 0.02 0.01 0.03 0.02 8 1 0.44 -0.02 -0.16 0.03 -0.03 0.00 0.03 0.01 -0.08 9 1 0.34 -0.08 -0.01 -0.18 0.05 0.03 0.04 -0.03 0.03 10 6 -0.01 0.01 0.00 -0.06 0.07 -0.02 -0.03 -0.05 0.02 11 1 0.51 -0.21 0.03 0.61 -0.44 0.15 0.11 0.23 -0.17 12 6 0.00 0.00 0.02 0.02 0.02 0.02 0.00 -0.01 -0.02 13 1 0.02 0.06 -0.02 -0.07 0.00 0.04 -0.02 0.04 -0.04 14 1 0.03 0.01 -0.03 -0.06 -0.16 0.03 0.00 0.09 0.05 15 1 -0.04 0.00 -0.03 -0.01 -0.14 -0.05 0.03 0.08 0.03 16 8 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.05 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 1 -0.01 0.04 0.01 0.00 0.03 0.00 -0.07 0.44 0.06 19 8 -0.01 -0.02 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.00 20 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1391.5966 1400.7927 1408.6795 Red. masses -- 1.2567 1.1878 1.4671 Frc consts -- 1.4338 1.3733 1.7153 IR Inten -- 7.7291 54.3650 7.9334 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.00 -0.08 0.00 0.03 0.23 0.21 -0.11 2 6 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.04 -0.03 0.04 3 1 0.05 0.00 0.04 -0.12 0.01 -0.03 0.16 -0.05 -0.23 4 1 -0.02 0.03 0.04 -0.02 -0.09 0.02 0.12 0.14 -0.21 5 6 0.05 0.01 0.02 -0.04 0.01 -0.07 -0.08 0.00 0.03 6 1 -0.28 0.02 -0.15 0.19 0.02 0.42 0.34 -0.01 -0.04 7 6 -0.01 0.02 0.01 0.03 0.00 0.01 0.14 0.01 -0.02 8 1 0.36 -0.02 -0.13 -0.16 0.01 0.00 -0.38 0.05 0.04 9 1 -0.20 -0.01 0.07 0.03 0.02 0.00 -0.41 0.01 0.14 10 6 -0.05 -0.10 0.04 0.00 0.02 -0.01 -0.08 -0.02 0.02 11 1 0.27 0.39 -0.31 0.03 -0.06 0.04 0.42 0.08 -0.13 12 6 0.00 -0.04 -0.02 0.00 0.01 0.00 0.03 0.01 -0.01 13 1 -0.05 0.17 -0.13 -0.01 -0.04 0.03 -0.12 -0.03 0.03 14 1 0.09 0.28 0.07 -0.03 -0.07 0.00 -0.04 -0.01 0.07 15 1 -0.01 0.27 0.02 0.01 -0.06 0.00 0.00 0.00 -0.05 16 8 0.01 0.02 0.00 0.04 0.01 0.03 0.00 -0.01 -0.01 17 8 -0.02 0.01 0.00 -0.05 0.02 -0.01 0.01 0.00 0.00 18 1 0.06 -0.37 -0.06 0.12 -0.82 -0.13 -0.02 0.11 0.03 19 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1416.6329 1428.9531 1485.9725 Red. masses -- 1.4134 1.3927 1.0789 Frc consts -- 1.6712 1.6754 1.4036 IR Inten -- 22.3758 26.1722 1.4255 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 0.20 -0.11 -0.06 -0.01 0.01 -0.12 0.19 -0.04 2 6 -0.11 -0.02 0.10 0.00 0.00 -0.01 0.01 -0.01 0.00 3 1 0.34 -0.05 -0.37 -0.01 0.00 0.05 -0.01 -0.01 -0.17 4 1 0.14 0.14 -0.42 -0.01 0.02 0.06 -0.04 0.02 0.16 5 6 0.07 0.01 -0.06 0.01 0.00 0.01 0.01 0.00 -0.01 6 1 -0.21 0.03 0.28 -0.02 0.00 -0.08 -0.03 0.00 0.04 7 6 -0.06 0.00 0.02 -0.02 0.03 -0.01 -0.02 0.03 -0.06 8 1 0.17 -0.03 -0.02 0.24 0.01 -0.01 0.13 0.10 0.58 9 1 0.16 -0.01 -0.04 -0.02 -0.10 0.05 0.03 -0.54 0.21 10 6 0.02 0.00 -0.01 -0.02 -0.09 0.03 0.01 0.01 0.00 11 1 -0.12 -0.02 0.03 0.01 0.25 -0.19 -0.03 -0.02 0.02 12 6 -0.01 0.01 0.00 0.02 0.14 -0.05 0.02 -0.01 0.01 13 1 0.04 -0.02 0.01 0.02 -0.43 0.30 -0.29 0.02 0.03 14 1 -0.02 -0.04 -0.01 -0.30 -0.46 0.00 0.06 0.17 0.06 15 1 0.02 -0.05 0.03 0.15 -0.43 0.04 -0.10 -0.12 -0.18 16 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.06 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.8980 1499.2203 1508.7807 Red. masses -- 1.0442 1.0567 1.0479 Frc consts -- 1.3749 1.3994 1.4055 IR Inten -- 7.4088 2.8710 2.6466 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.49 -0.09 -0.05 -0.01 0.01 -0.20 -0.18 0.08 2 6 0.01 -0.04 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.02 3 1 0.17 -0.05 -0.38 0.07 -0.01 0.04 0.45 -0.03 0.26 4 1 -0.02 0.26 0.47 0.03 0.09 0.03 0.15 0.45 0.07 5 6 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 6 1 -0.06 -0.03 0.02 0.03 0.00 -0.02 0.00 -0.01 0.09 7 6 0.00 -0.01 0.02 -0.01 -0.01 0.03 0.00 -0.01 0.01 8 1 -0.06 -0.02 -0.14 -0.02 -0.04 -0.20 -0.05 -0.02 -0.08 9 1 0.03 0.13 -0.06 0.02 0.18 -0.08 0.05 0.08 -0.04 10 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.01 0.00 0.01 11 1 0.00 -0.01 0.01 -0.09 -0.03 0.01 -0.01 0.04 0.00 12 6 -0.01 0.00 -0.01 0.03 0.00 -0.03 0.01 0.01 0.02 13 1 0.18 0.03 -0.05 -0.50 0.23 -0.08 -0.19 -0.18 0.16 14 1 -0.05 -0.08 0.00 -0.20 0.24 0.53 0.21 0.09 -0.24 15 1 0.08 0.08 0.14 0.12 -0.42 0.03 -0.24 -0.02 -0.35 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 0.00 0.00 0.00 -0.02 -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 -- 1510.8114 3056.5411 3058.9526 Red. masses -- 1.0569 1.0394 1.0381 Frc consts -- 1.4214 5.7212 5.7232 IR Inten -- 12.1084 8.6314 9.3459 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.24 0.09 -0.11 -0.18 -0.48 -0.01 -0.02 -0.06 2 6 -0.02 -0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 3 1 0.33 -0.02 0.30 0.02 0.52 -0.01 0.00 0.08 0.00 4 1 0.13 0.32 -0.04 0.47 -0.20 0.16 0.06 -0.03 0.02 5 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.05 0.00 0.04 0.00 0.03 0.00 0.00 -0.13 0.00 7 6 0.01 0.01 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.00 8 1 0.02 0.04 0.25 -0.01 -0.17 0.02 0.00 0.04 0.00 9 1 -0.01 -0.23 0.10 0.09 0.15 0.30 -0.01 -0.02 -0.03 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.07 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.03 12 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.05 -0.01 13 1 0.28 0.18 -0.18 -0.01 -0.03 -0.05 0.09 0.35 0.60 14 1 -0.20 -0.13 0.20 0.04 -0.02 0.02 -0.38 0.17 -0.23 15 1 0.25 0.09 0.39 -0.04 0.00 0.03 0.40 0.05 -0.29 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 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.8356 3068.6345 3111.3567 Red. masses -- 1.0607 1.0826 1.0876 Frc consts -- 5.8549 6.0065 6.2030 IR Inten -- 17.5346 13.1608 0.7955 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.07 0.19 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.01 -0.21 0.00 -0.01 -0.15 0.00 0.00 0.04 0.00 4 1 -0.21 0.09 -0.07 0.00 0.00 0.00 -0.02 0.01 -0.01 5 6 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 6 1 0.00 -0.16 0.00 0.02 0.95 -0.03 0.00 -0.06 0.00 7 6 -0.02 0.00 -0.06 0.00 0.01 -0.01 0.00 0.04 0.00 8 1 -0.02 -0.38 0.04 -0.01 -0.18 0.02 -0.02 -0.39 0.05 9 1 0.20 0.34 0.71 0.02 0.03 0.05 -0.03 -0.04 -0.09 10 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.06 11 1 -0.01 -0.04 -0.07 0.00 0.00 0.00 0.14 0.43 0.72 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 13 1 0.01 0.03 0.04 0.02 0.06 0.11 -0.02 -0.09 -0.16 14 1 -0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.13 0.06 -0.07 15 1 0.03 0.00 -0.02 0.07 0.01 -0.05 0.15 0.02 -0.10 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 -- 3125.6514 3135.7983 3140.0228 Red. masses -- 1.0993 1.1019 1.1028 Frc consts -- 6.3277 6.3837 6.4064 IR Inten -- 3.3751 16.5756 17.2166 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 -0.13 0.15 0.26 0.73 0.02 0.01 0.08 2 6 0.00 0.02 0.01 -0.05 -0.03 -0.07 0.04 -0.08 0.01 3 1 -0.01 -0.17 0.01 0.00 0.25 -0.02 0.05 0.70 -0.02 4 1 0.02 0.00 0.01 0.45 -0.20 0.14 -0.53 0.21 -0.17 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.00 0.10 0.00 0.00 0.05 0.00 0.01 0.13 -0.01 7 6 -0.01 -0.08 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.04 0.76 -0.11 0.00 0.09 -0.01 0.00 0.08 -0.01 9 1 0.10 0.16 0.35 0.02 0.03 0.06 0.01 0.01 0.03 10 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.05 0.16 0.27 0.00 0.00 0.00 -0.02 -0.06 -0.09 12 6 0.00 0.00 0.03 0.00 0.00 0.01 -0.01 0.00 0.03 13 1 -0.02 -0.09 -0.16 -0.01 -0.05 -0.08 -0.03 -0.11 -0.18 14 1 -0.10 0.05 -0.05 -0.04 0.02 -0.02 -0.07 0.03 -0.03 15 1 0.15 0.02 -0.10 0.07 0.01 -0.05 0.19 0.03 -0.13 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 -- 3140.4876 3150.0301 3839.2165 Red. masses -- 1.1002 1.1018 1.0685 Frc consts -- 6.3933 6.4412 9.2793 IR Inten -- 24.2961 12.1455 41.3198 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.26 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 4 1 0.13 -0.05 0.04 0.02 -0.01 0.01 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 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.17 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.03 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 -0.19 -0.32 0.01 0.02 0.04 0.00 0.00 0.00 12 6 -0.01 0.01 0.08 -0.09 0.01 -0.01 0.00 0.00 0.00 13 1 -0.08 -0.30 -0.49 0.00 0.06 0.10 0.00 0.00 0.00 14 1 -0.24 0.12 -0.13 0.62 -0.30 0.39 0.00 0.00 0.00 15 1 0.43 0.06 -0.29 0.47 0.07 -0.35 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 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.18 0.13 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 -- 765.972061915.627922027.55123 X 0.99895 0.02911 -0.03524 Y -0.03051 0.99873 -0.04004 Z 0.03403 0.04108 0.99858 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11308 0.04521 0.04272 Rotational constants (GHZ): 2.35614 0.94211 0.89011 Zero-point vibrational energy 436085.0 (Joules/Mol) 104.22680 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.45 103.88 137.80 220.34 249.08 (Kelvin) 314.06 321.72 366.41 399.77 425.73 477.80 554.78 673.37 711.85 809.90 890.92 1207.33 1212.47 1293.57 1311.81 1376.06 1413.18 1487.10 1534.71 1635.53 1670.78 1689.22 1722.43 1828.20 1842.59 1889.14 1949.08 1981.51 2002.19 2015.43 2026.77 2038.22 2055.94 2137.98 2150.82 2157.04 2170.80 2173.72 4397.68 4401.14 4403.85 4415.08 4476.54 4497.11 4511.71 4517.79 4518.46 4532.18 5523.77 Zero-point correction= 0.166096 (Hartree/Particle) Thermal correction to Energy= 0.177036 Thermal correction to Enthalpy= 0.177981 Thermal correction to Gibbs Free Energy= 0.128745 Sum of electronic and zero-point Energies= -497.699705 Sum of electronic and thermal Energies= -497.688765 Sum of electronic and thermal Enthalpies= -497.687820 Sum of electronic and thermal Free Energies= -497.737056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.092 38.334 103.624 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.477 Vibrational 109.315 32.372 32.156 Vibration 1 0.595 1.978 4.831 Vibration 2 0.598 1.967 4.092 Vibration 3 0.603 1.952 3.539 Vibration 4 0.619 1.899 2.633 Vibration 5 0.627 1.876 2.401 Vibration 6 0.646 1.813 1.973 Vibration 7 0.649 1.805 1.930 Vibration 8 0.665 1.755 1.698 Vibration 9 0.679 1.714 1.547 Vibration 10 0.690 1.681 1.440 Vibration 11 0.714 1.611 1.250 Vibration 12 0.754 1.501 1.017 Vibration 13 0.825 1.321 0.743 Vibration 14 0.850 1.262 0.671 Vibration 15 0.919 1.112 0.518 Vibration 16 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.604430D-59 -59.218654 -136.355991 Total V=0 0.151368D+18 17.180033 39.558488 Vib (Bot) 0.793320D-73 -73.100552 -168.320241 Vib (Bot) 1 0.416294D+01 0.619400 1.426222 Vib (Bot) 2 0.285555D+01 0.455690 1.049265 Vib (Bot) 3 0.214454D+01 0.331335 0.762927 Vib (Bot) 4 0.132281D+01 0.121498 0.279759 Vib (Bot) 5 0.116287D+01 0.065532 0.150893 Vib (Bot) 6 0.906828D+00 -0.042475 -0.097802 Vib (Bot) 7 0.883255D+00 -0.053914 -0.124142 Vib (Bot) 8 0.764659D+00 -0.116532 -0.268326 Vib (Bot) 9 0.692728D+00 -0.159437 -0.367118 Vib (Bot) 10 0.644185D+00 -0.190989 -0.439769 Vib (Bot) 11 0.561919D+00 -0.250327 -0.576398 Vib (Bot) 12 0.467062D+00 -0.330626 -0.761294 Vib (Bot) 13 0.361006D+00 -0.442485 -1.018860 Vib (Bot) 14 0.333725D+00 -0.476611 -1.097437 Vib (Bot) 15 0.275320D+00 -0.560162 -1.289820 Vib (Bot) 16 0.236361D+00 -0.626424 -1.442396 Vib (V=0) 0.198672D+04 3.298136 7.594238 Vib (V=0) 1 0.469286D+01 0.671438 1.546042 Vib (V=0) 2 0.339900D+01 0.531351 1.223480 Vib (V=0) 3 0.270206D+01 0.431695 0.994015 Vib (V=0) 4 0.191415D+01 0.281977 0.649275 Vib (V=0) 5 0.176581D+01 0.246944 0.568609 Vib (V=0) 6 0.153554D+01 0.186260 0.428880 Vib (V=0) 7 0.151496D+01 0.180400 0.415387 Vib (V=0) 8 0.141362D+01 0.150333 0.346154 Vib (V=0) 9 0.135433D+01 0.131723 0.303303 Vib (V=0) 10 0.131546D+01 0.119077 0.274186 Vib (V=0) 11 0.125217D+01 0.097662 0.224874 Vib (V=0) 12 0.118421D+01 0.073430 0.169078 Vib (V=0) 13 0.111671D+01 0.047939 0.110383 Vib (V=0) 14 0.110114D+01 0.041844 0.096349 Vib (V=0) 15 0.107079D+01 0.029704 0.068397 Vib (V=0) 16 0.105305D+01 0.022450 0.051693 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.617439D+06 5.790594 13.333336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000109 0.000001441 -0.000001362 2 6 0.000004046 -0.000002835 0.000000972 3 1 -0.000002179 -0.000001987 -0.000001371 4 1 -0.000002107 0.000000571 -0.000002677 5 6 -0.000005082 0.000001629 -0.000006436 6 1 0.000001783 0.000005222 0.000000042 7 6 0.000000595 0.000000714 -0.000006072 8 1 0.000000196 -0.000002816 0.000002830 9 1 0.000000332 0.000000080 0.000002828 10 6 0.000001082 0.000007398 0.000001314 11 1 -0.000001177 -0.000001176 -0.000002227 12 6 -0.000001351 -0.000002013 0.000001290 13 1 -0.000000930 0.000001987 0.000000983 14 1 -0.000001858 0.000000003 -0.000000997 15 1 0.000002332 -0.000000212 0.000000129 16 8 0.000003529 0.000013700 0.000007790 17 8 0.000000920 -0.000012456 0.000000194 18 1 -0.000002028 -0.000003639 -0.000001504 19 8 -0.000001035 -0.000036096 0.000003899 20 8 0.000003041 0.000030485 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036096 RMS 0.000007067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030126 RMS 0.000003982 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 --- 0.00197 0.00223 0.00341 0.00374 0.00461 Eigenvalues --- 0.00700 0.01329 0.03455 0.03704 0.03915 Eigenvalues --- 0.04125 0.04375 0.04489 0.04552 0.04634 Eigenvalues --- 0.05381 0.05502 0.06663 0.06919 0.07231 Eigenvalues --- 0.11247 0.12342 0.12481 0.13021 0.13184 Eigenvalues --- 0.14270 0.14420 0.18095 0.18129 0.18694 Eigenvalues --- 0.19222 0.20209 0.22195 0.24675 0.27844 Eigenvalues --- 0.28540 0.29926 0.30673 0.32009 0.33282 Eigenvalues --- 0.33480 0.33908 0.34169 0.34231 0.34420 Eigenvalues --- 0.34561 0.34618 0.34725 0.34905 0.35054 Eigenvalues --- 0.35152 0.43897 0.52843 0.53588 Angle between quadratic step and forces= 78.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011816 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 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R2 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R3 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R4 2.86868 0.00000 0.00000 0.00000 0.00000 2.86867 R5 2.06531 0.00001 0.00000 0.00002 0.00002 2.06533 R6 2.88034 0.00000 0.00000 0.00001 0.00001 2.88035 R7 2.69692 -0.00001 0.00000 -0.00002 -0.00002 2.69690 R8 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R9 2.06521 0.00000 0.00000 0.00001 0.00001 2.06522 R10 2.87256 0.00000 0.00000 0.00000 0.00000 2.87256 R11 2.05739 0.00000 0.00000 0.00001 0.00001 2.05740 R12 2.85652 0.00000 0.00000 0.00000 0.00000 2.85651 R13 2.76188 0.00000 0.00000 0.00002 0.00002 2.76190 R14 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R15 2.05708 0.00000 0.00000 0.00001 0.00001 2.05709 R16 2.05714 0.00000 0.00000 0.00001 0.00001 2.05714 R17 2.69600 0.00002 0.00000 0.00005 0.00005 2.69605 R18 1.81766 0.00000 0.00000 0.00001 0.00001 1.81766 R19 2.45627 -0.00003 0.00000 -0.00007 -0.00007 2.45620 A1 1.88351 0.00000 0.00000 0.00002 0.00002 1.88354 A2 1.89127 0.00000 0.00000 0.00000 0.00000 1.89127 A3 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A4 1.90481 0.00000 0.00000 -0.00001 -0.00001 1.90480 A5 1.93231 0.00000 0.00000 0.00001 0.00001 1.93232 A6 1.92930 0.00000 0.00000 -0.00002 -0.00002 1.92929 A7 1.90623 0.00000 0.00000 0.00001 0.00001 1.90624 A8 1.95862 0.00000 0.00000 0.00000 0.00000 1.95862 A9 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A10 1.91406 0.00000 0.00000 -0.00001 -0.00001 1.91405 A11 1.75482 0.00000 0.00000 0.00002 0.00002 1.75485 A12 1.96017 0.00000 0.00000 -0.00001 -0.00001 1.96016 A13 1.91348 0.00000 0.00000 0.00001 0.00001 1.91349 A14 1.88700 0.00000 0.00000 0.00000 0.00000 1.88700 A15 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 A16 1.87790 0.00000 0.00000 -0.00002 -0.00002 1.87787 A17 1.89160 0.00000 0.00000 0.00002 0.00002 1.89162 A18 1.90184 0.00000 0.00000 -0.00001 -0.00001 1.90183 A19 1.92566 0.00000 0.00000 0.00000 0.00000 1.92567 A20 2.00749 0.00000 0.00000 -0.00001 -0.00001 2.00748 A21 1.88827 0.00000 0.00000 -0.00001 -0.00001 1.88825 A22 1.93975 0.00000 0.00000 -0.00001 -0.00001 1.93974 A23 1.85257 0.00000 0.00000 0.00000 0.00000 1.85257 A24 1.84090 0.00000 0.00000 0.00003 0.00003 1.84093 A25 1.93978 0.00000 0.00000 0.00002 0.00002 1.93980 A26 1.91366 0.00000 0.00000 -0.00002 -0.00002 1.91364 A27 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A28 1.89894 0.00000 0.00000 -0.00001 -0.00001 1.89893 A29 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A30 1.88572 0.00000 0.00000 0.00001 0.00001 1.88573 A31 1.90029 0.00000 0.00000 -0.00001 -0.00001 1.90028 A32 1.77084 0.00000 0.00000 0.00000 0.00000 1.77084 A33 1.95962 0.00001 0.00000 0.00004 0.00004 1.95966 D1 -1.08552 0.00000 0.00000 0.00001 0.00001 -1.08551 D2 1.04085 0.00000 0.00000 0.00000 0.00000 1.04085 D3 -3.01572 0.00000 0.00000 -0.00002 -0.00002 -3.01575 D4 3.11641 0.00000 0.00000 -0.00002 -0.00002 3.11639 D5 -1.04040 0.00000 0.00000 -0.00003 -0.00003 -1.04044 D6 1.18621 0.00000 0.00000 -0.00006 -0.00006 1.18615 D7 1.00347 0.00000 0.00000 0.00000 0.00000 1.00346 D8 3.12983 0.00000 0.00000 -0.00001 -0.00001 3.12982 D9 -0.92674 0.00000 0.00000 -0.00003 -0.00003 -0.92677 D10 0.90619 0.00000 0.00000 0.00002 0.00002 0.90620 D11 -1.13633 0.00000 0.00000 0.00004 0.00004 -1.13630 D12 3.02962 0.00000 0.00000 0.00005 0.00005 3.02967 D13 3.02808 0.00000 0.00000 0.00002 0.00002 3.02810 D14 0.98556 0.00000 0.00000 0.00004 0.00004 0.98560 D15 -1.13168 0.00000 0.00000 0.00006 0.00006 -1.13162 D16 -1.31957 0.00000 0.00000 0.00003 0.00003 -1.31953 D17 2.92110 0.00000 0.00000 0.00005 0.00005 2.92115 D18 0.80386 0.00000 0.00000 0.00007 0.00007 0.80393 D19 -1.17955 0.00000 0.00000 0.00004 0.00004 -1.17952 D20 3.07979 0.00000 0.00000 0.00001 0.00001 3.07980 D21 1.04623 0.00000 0.00000 0.00002 0.00002 1.04625 D22 -1.16656 0.00000 0.00000 -0.00011 -0.00011 -1.16667 D23 1.04447 0.00000 0.00000 -0.00013 -0.00013 1.04435 D24 3.09701 0.00000 0.00000 -0.00011 -0.00011 3.09691 D25 0.96892 0.00000 0.00000 -0.00008 -0.00008 0.96884 D26 -3.10323 0.00000 0.00000 -0.00010 -0.00010 -3.10332 D27 -1.05069 0.00000 0.00000 -0.00008 -0.00008 -1.05076 D28 3.00765 0.00000 0.00000 -0.00010 -0.00010 3.00754 D29 -1.06450 0.00000 0.00000 -0.00012 -0.00012 -1.06462 D30 0.98804 0.00000 0.00000 -0.00010 -0.00010 0.98794 D31 0.90106 0.00000 0.00000 -0.00022 -0.00022 0.90085 D32 -1.19904 0.00000 0.00000 -0.00021 -0.00021 -1.19925 D33 3.00784 0.00000 0.00000 -0.00020 -0.00020 3.00763 D34 3.10489 0.00000 0.00000 -0.00023 -0.00023 3.10466 D35 1.00479 0.00000 0.00000 -0.00022 -0.00022 1.00456 D36 -1.07153 0.00000 0.00000 -0.00021 -0.00021 -1.07174 D37 -1.17802 0.00000 0.00000 -0.00022 -0.00022 -1.17824 D38 3.00506 0.00000 0.00000 -0.00021 -0.00021 3.00485 D39 0.92875 0.00000 0.00000 -0.00020 -0.00020 0.92855 D40 1.23663 0.00000 0.00000 0.00004 0.00004 1.23667 D41 -0.83013 0.00000 0.00000 0.00004 0.00004 -0.83009 D42 -2.88990 0.00000 0.00000 0.00004 0.00004 -2.88986 D43 1.91148 0.00000 0.00000 0.00020 0.00020 1.91168 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.896189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.518 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5242 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4271 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0929 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5201 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5116 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4615 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4267 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9172 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3618 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0963 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1377 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7134 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.541 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2187 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2205 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.2174 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6677 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.5441 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.3097 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.6343 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1171 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.9621 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5955 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.3808 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9674 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.3324 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.0207 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.1896 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1394 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.1447 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.476 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.1411 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6445 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.4652 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8013 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6717 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0439 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8786 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4619 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2782 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.1957 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.6362 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.7882 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.5573 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.6108 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.9647 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.4943 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3263 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.0982 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 51.9207 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.1071 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 173.5842 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 173.4961 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 56.4683 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -64.8404 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -75.6057 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 167.3665 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 46.0578 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.5834 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.4589 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 59.9447 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -66.8391 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 59.844 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 177.4458 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 55.5152 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -177.8017 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -60.1999 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 172.3255 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -60.9914 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 56.6104 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 51.627 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.6999 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.3363 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.8968 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.57 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.3939 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -67.4958 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.1774 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 53.2135 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 70.8535 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.563 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.5791 -DE/DX = 0.0 ! ! 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THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 2 days 13 hours 52 minutes 40.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:52:29 2017.