Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224576/Gau-110930.inp" -scrdir="/scratch/7224576/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 110941. 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-r022.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 2.17719 2.23101 0.98853 6 2.37159 1.46948 0.22376 1 2.36599 1.95175 -0.76034 1 3.36616 1.05139 0.40134 6 1.31266 0.37199 0.29114 1 1.32505 -0.09677 1.28465 6 -0.09059 0.89582 -0.03827 1 -0.07664 1.35003 -1.03646 1 -0.32425 1.69507 0.67689 6 -1.19781 -0.15865 0.01074 1 -1.06611 -0.90784 -0.77365 6 -1.4217 -0.81884 1.36362 1 -1.54974 -0.06926 2.15352 1 -0.56861 -1.45559 1.6216 1 -2.31551 -1.44868 1.32659 8 1.55364 -0.65666 -0.68516 8 2.81336 -1.30565 -0.32955 1 2.52479 -2.23586 -0.3373 8 -2.41834 0.59316 -0.36212 8 -3.41156 -0.20886 -0.70459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.0934 estimate D2E/DX2 ! ! R4 R(2,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.0986 estimate D2E/DX2 ! ! R6 R(5,7) 1.5336 estimate D2E/DX2 ! ! R7 R(5,16) 1.4385 estimate D2E/DX2 ! ! R8 R(7,8) 1.0968 estimate D2E/DX2 ! ! R9 R(7,9) 1.0977 estimate D2E/DX2 ! ! R10 R(7,10) 1.5298 estimate D2E/DX2 ! ! R11 R(10,11) 1.0927 estimate D2E/DX2 ! ! R12 R(10,12) 1.5219 estimate D2E/DX2 ! ! R13 R(10,19) 1.4812 estimate D2E/DX2 ! ! R14 R(12,13) 1.0965 estimate D2E/DX2 ! ! R15 R(12,14) 1.0953 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.461 estimate D2E/DX2 ! ! R18 R(17,18) 0.974 estimate D2E/DX2 ! ! R19 R(19,20) 1.3217 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6466 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2712 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2124 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5878 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6381 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4201 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.8067 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.3122 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.5878 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.506 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.8642 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.5809 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9836 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.67 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.8296 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.106 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.8946 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.0845 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.2463 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.7189 estimate D2E/DX2 ! ! A21 A(7,10,19) 103.7963 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.0043 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.4643 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.828 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.1628 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.3019 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.8659 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.5836 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.8168 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.035 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.2709 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.6044 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1135 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.3993 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.986 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.9473 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.5809 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.1957 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.8711 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.1756 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.4391 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.3724 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 57.4841 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -58.3679 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 179.9301 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -179.5231 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 64.6249 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -57.0771 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -63.6931 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -179.5451 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 58.7529 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 64.8591 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -55.8312 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -173.4856 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -66.1172 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 61.7725 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -179.0751 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 56.3768 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -175.7335 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -56.5811 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 172.9533 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -59.157 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 59.9954 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 51.7369 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -68.7665 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 172.2432 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 179.7464 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.2431 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.7473 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -64.6158 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 174.8809 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 55.8905 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 163.8164 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 46.7454 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -72.4151 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 128.7384 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 2.177193 2.231014 0.988532 2 6 0 2.371587 1.469482 0.223757 3 1 0 2.365985 1.951751 -0.760342 4 1 0 3.366159 1.051390 0.401338 5 6 0 1.312658 0.371986 0.291143 6 1 0 1.325053 -0.096765 1.284647 7 6 0 -0.090592 0.895823 -0.038268 8 1 0 -0.076635 1.350030 -1.036458 9 1 0 -0.324245 1.695068 0.676891 10 6 0 -1.197814 -0.158652 0.010741 11 1 0 -1.066105 -0.907844 -0.773651 12 6 0 -1.421698 -0.818843 1.363617 13 1 0 -1.549737 -0.069261 2.153521 14 1 0 -0.568607 -1.455591 1.621601 15 1 0 -2.315511 -1.448678 1.326588 16 8 0 1.553640 -0.656655 -0.685157 17 8 0 2.813360 -1.305650 -0.329546 18 1 0 2.524785 -2.235856 -0.337304 19 8 0 -2.418340 0.593158 -0.362117 20 8 0 -3.411558 -0.208857 -0.704594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096632 0.000000 3 H 1.781064 1.095931 0.000000 4 H 1.774810 1.093394 1.777779 0.000000 5 C 2.165585 1.526555 2.170432 2.165779 0.000000 6 H 2.496474 2.161909 3.076026 2.502920 1.098604 7 C 2.824872 2.541666 2.769683 3.488063 1.533632 8 H 3.155386 2.756121 2.530751 3.742896 2.156207 9 H 2.577121 2.742942 3.060860 3.756239 2.139813 10 C 4.249382 3.928972 4.212960 4.737786 2.581215 11 H 4.845276 4.297002 4.467293 4.986398 2.903492 12 C 4.732265 4.574355 5.151110 5.229467 3.169381 13 H 4.531939 4.633411 5.282799 5.337793 3.443320 14 H 4.640178 4.376615 5.088758 4.822487 2.940972 15 H 5.817113 5.630345 6.150984 6.275970 4.189341 16 O 3.395392 2.452676 2.733009 2.717189 1.438519 17 O 3.827536 2.864030 3.316081 2.528916 2.334914 18 H 4.672429 3.750705 4.211915 3.472677 2.943644 19 O 5.062188 4.904548 4.989401 5.852629 3.794208 20 O 6.328806 6.092899 6.168577 6.982031 4.862827 6 7 8 9 10 6 H 0.000000 7 C 2.177013 0.000000 8 H 3.073349 1.096760 0.000000 9 H 2.510023 1.097651 1.765199 0.000000 10 C 2.826928 1.529791 2.151695 2.154798 0.000000 11 H 3.257618 2.178446 2.479136 3.070762 1.092660 12 C 2.841175 2.584029 3.503365 2.827675 1.521923 13 H 3.003351 2.804359 3.789510 2.606746 2.173326 14 H 2.354972 2.917672 3.896001 3.298309 2.161671 15 H 3.883701 3.508530 4.292938 3.777616 2.155195 16 O 2.060548 2.352053 2.609213 3.303366 2.881455 17 O 2.506408 3.655717 3.988036 4.456657 4.185799 18 H 2.940373 4.091092 4.484950 4.959610 4.277108 19 O 4.147387 2.369577 2.551700 2.584372 1.481190 20 O 5.138592 3.562741 3.696211 3.881357 2.326991 11 12 13 14 15 11 H 0.000000 12 C 2.168475 0.000000 13 H 3.083092 1.096456 0.000000 14 H 2.506943 1.095339 1.779738 0.000000 15 H 2.502902 1.094059 1.781297 1.771653 0.000000 16 O 2.633247 3.616133 4.246654 3.234712 4.432240 17 O 3.925013 4.586883 5.170193 3.907321 5.391526 18 H 3.853376 4.525018 5.244051 3.743688 5.178480 19 O 2.061773 2.442376 2.742573 3.399121 2.651677 20 O 2.448367 2.934131 3.413896 3.879162 2.619957 16 17 18 19 20 16 O 0.000000 17 O 1.461009 0.000000 18 H 1.886266 0.973971 0.000000 19 O 4.176483 5.565718 5.695474 0.000000 20 O 4.985388 6.331921 6.283613 1.321741 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 2.177193 2.231014 0.988532 2 6 0 2.371587 1.469482 0.223757 3 1 0 2.365985 1.951751 -0.760342 4 1 0 3.366159 1.051390 0.401338 5 6 0 1.312658 0.371986 0.291143 6 1 0 1.325053 -0.096765 1.284647 7 6 0 -0.090592 0.895823 -0.038268 8 1 0 -0.076635 1.350030 -1.036458 9 1 0 -0.324245 1.695068 0.676891 10 6 0 -1.197814 -0.158652 0.010741 11 1 0 -1.066105 -0.907844 -0.773651 12 6 0 -1.421698 -0.818843 1.363617 13 1 0 -1.549737 -0.069261 2.153521 14 1 0 -0.568607 -1.455591 1.621601 15 1 0 -2.315511 -1.448678 1.326588 16 8 0 1.553640 -0.656655 -0.685157 17 8 0 2.813360 -1.305650 -0.329546 18 1 0 2.524785 -2.235856 -0.337304 19 8 0 -2.418340 0.593158 -0.362117 20 8 0 -3.411558 -0.208857 -0.704594 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0027349 0.7522830 0.6972624 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 485.4385698079 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 = 485.4269636810 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.74D-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) = -497.863383986 A.U. after 19 cycles NFock= 19 Conv=0.93D-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 -- -19.36942 -19.32394 -19.32292 -19.32128 -10.36244 Alpha occ. eigenvalues -- -10.36096 -10.30968 -10.29514 -10.28630 -1.28992 Alpha occ. eigenvalues -- -1.22941 -1.03343 -0.98909 -0.88821 -0.85294 Alpha occ. eigenvalues -- -0.80472 -0.72049 -0.68466 -0.63410 -0.61119 Alpha occ. eigenvalues -- -0.60124 -0.59023 -0.58215 -0.53657 -0.53282 Alpha occ. eigenvalues -- -0.50578 -0.49968 -0.49644 -0.48952 -0.47482 Alpha occ. eigenvalues -- -0.45042 -0.44344 -0.43303 -0.41170 -0.36863 Alpha occ. eigenvalues -- -0.36693 -0.35962 Alpha virt. eigenvalues -- 0.02595 0.03290 0.03725 0.04216 0.05234 Alpha virt. eigenvalues -- 0.05635 0.05741 0.05975 0.06852 0.07484 Alpha virt. eigenvalues -- 0.08242 0.08554 0.10355 0.10697 0.11125 Alpha virt. eigenvalues -- 0.11428 0.12110 0.12418 0.12675 0.13137 Alpha virt. eigenvalues -- 0.13259 0.13698 0.14090 0.14472 0.15087 Alpha virt. eigenvalues -- 0.15307 0.15743 0.15979 0.16824 0.17273 Alpha virt. eigenvalues -- 0.17454 0.18855 0.19744 0.19983 0.20201 Alpha virt. eigenvalues -- 0.20905 0.21214 0.22012 0.22107 0.22684 Alpha virt. eigenvalues -- 0.22898 0.23513 0.24071 0.25180 0.25499 Alpha virt. eigenvalues -- 0.25726 0.25907 0.26250 0.26854 0.27582 Alpha virt. eigenvalues -- 0.28620 0.28805 0.29154 0.29384 0.30274 Alpha virt. eigenvalues -- 0.30893 0.31353 0.32057 0.32458 0.32915 Alpha virt. eigenvalues -- 0.33346 0.33478 0.34180 0.34537 0.35214 Alpha virt. eigenvalues -- 0.35682 0.36533 0.36635 0.37048 0.37572 Alpha virt. eigenvalues -- 0.38030 0.38661 0.39034 0.39216 0.39541 Alpha virt. eigenvalues -- 0.39887 0.40932 0.41108 0.41858 0.42241 Alpha virt. eigenvalues -- 0.42844 0.43108 0.43664 0.43943 0.44457 Alpha virt. eigenvalues -- 0.44484 0.45001 0.45719 0.45939 0.46316 Alpha virt. eigenvalues -- 0.46565 0.47435 0.47862 0.48959 0.49802 Alpha virt. eigenvalues -- 0.50347 0.50546 0.51586 0.52213 0.52569 Alpha virt. eigenvalues -- 0.53058 0.53760 0.54064 0.54447 0.55254 Alpha virt. eigenvalues -- 0.55902 0.56672 0.57002 0.57981 0.58903 Alpha virt. eigenvalues -- 0.59410 0.59932 0.60390 0.61008 0.61783 Alpha virt. eigenvalues -- 0.61968 0.63190 0.63851 0.64345 0.65190 Alpha virt. eigenvalues -- 0.65283 0.66701 0.67179 0.68433 0.69137 Alpha virt. eigenvalues -- 0.69675 0.70349 0.71625 0.72591 0.72882 Alpha virt. eigenvalues -- 0.73331 0.74214 0.74476 0.74967 0.75576 Alpha virt. eigenvalues -- 0.76304 0.77104 0.77795 0.78627 0.79009 Alpha virt. eigenvalues -- 0.79388 0.80304 0.80611 0.81996 0.82749 Alpha virt. eigenvalues -- 0.83144 0.83373 0.84104 0.85355 0.85415 Alpha virt. eigenvalues -- 0.85591 0.86346 0.86645 0.87416 0.88066 Alpha virt. eigenvalues -- 0.88564 0.89271 0.89464 0.90734 0.91322 Alpha virt. eigenvalues -- 0.91768 0.92499 0.93205 0.93992 0.94296 Alpha virt. eigenvalues -- 0.94773 0.95014 0.95285 0.96760 0.97505 Alpha virt. eigenvalues -- 0.98175 0.98467 0.98775 0.99790 1.00140 Alpha virt. eigenvalues -- 1.00480 1.01126 1.01677 1.02296 1.02767 Alpha virt. eigenvalues -- 1.03837 1.04519 1.05196 1.06124 1.06884 Alpha virt. eigenvalues -- 1.07792 1.07998 1.08986 1.09635 1.10108 Alpha virt. eigenvalues -- 1.10794 1.11594 1.12082 1.13116 1.13273 Alpha virt. eigenvalues -- 1.14303 1.14572 1.15513 1.16594 1.17271 Alpha virt. eigenvalues -- 1.17350 1.18140 1.19926 1.20217 1.21128 Alpha virt. eigenvalues -- 1.21421 1.21961 1.23541 1.23807 1.25030 Alpha virt. eigenvalues -- 1.25459 1.26408 1.27550 1.28616 1.29894 Alpha virt. eigenvalues -- 1.30796 1.31522 1.31928 1.33457 1.34181 Alpha virt. eigenvalues -- 1.34630 1.35019 1.36418 1.37315 1.38036 Alpha virt. eigenvalues -- 1.38975 1.39451 1.40129 1.40875 1.41400 Alpha virt. eigenvalues -- 1.41678 1.42379 1.44547 1.45278 1.45553 Alpha virt. eigenvalues -- 1.46047 1.46868 1.47370 1.48090 1.49202 Alpha virt. eigenvalues -- 1.49668 1.51257 1.52494 1.53032 1.54087 Alpha virt. eigenvalues -- 1.54587 1.55708 1.56383 1.57360 1.57491 Alpha virt. eigenvalues -- 1.58197 1.58444 1.58641 1.59360 1.59708 Alpha virt. eigenvalues -- 1.60944 1.61342 1.62384 1.62808 1.63297 Alpha virt. eigenvalues -- 1.63482 1.65323 1.66044 1.66884 1.67089 Alpha virt. eigenvalues -- 1.68454 1.68832 1.68875 1.70708 1.71957 Alpha virt. eigenvalues -- 1.72438 1.73397 1.73986 1.75097 1.75433 Alpha virt. eigenvalues -- 1.76096 1.76471 1.77268 1.78274 1.79199 Alpha virt. eigenvalues -- 1.80620 1.81032 1.81966 1.82894 1.84142 Alpha virt. eigenvalues -- 1.85831 1.86221 1.86985 1.87547 1.88175 Alpha virt. eigenvalues -- 1.89903 1.90967 1.91369 1.92348 1.92734 Alpha virt. eigenvalues -- 1.94539 1.96129 1.96816 1.97840 1.99453 Alpha virt. eigenvalues -- 2.00179 2.01505 2.02636 2.03259 2.03797 Alpha virt. eigenvalues -- 2.04897 2.06155 2.06848 2.08966 2.09705 Alpha virt. eigenvalues -- 2.10738 2.10934 2.11238 2.12317 2.14070 Alpha virt. eigenvalues -- 2.14442 2.15068 2.15913 2.16216 2.18215 Alpha virt. eigenvalues -- 2.18933 2.19868 2.21309 2.22046 2.22991 Alpha virt. eigenvalues -- 2.23501 2.24799 2.25336 2.26334 2.28248 Alpha virt. eigenvalues -- 2.29712 2.30660 2.31460 2.34212 2.34774 Alpha virt. eigenvalues -- 2.35577 2.36479 2.38687 2.40039 2.41241 Alpha virt. eigenvalues -- 2.41779 2.43118 2.43553 2.45097 2.46770 Alpha virt. eigenvalues -- 2.47226 2.47937 2.49817 2.50380 2.52010 Alpha virt. eigenvalues -- 2.54118 2.56509 2.57177 2.60328 2.61744 Alpha virt. eigenvalues -- 2.63695 2.64640 2.66670 2.67674 2.68926 Alpha virt. eigenvalues -- 2.71037 2.72796 2.73479 2.75528 2.76844 Alpha virt. eigenvalues -- 2.78379 2.81288 2.83045 2.86703 2.87201 Alpha virt. eigenvalues -- 2.89173 2.90159 2.90884 2.94657 2.96472 Alpha virt. eigenvalues -- 2.98852 2.99755 3.02014 3.04736 3.06679 Alpha virt. eigenvalues -- 3.09403 3.10379 3.13019 3.16491 3.19137 Alpha virt. eigenvalues -- 3.21134 3.22918 3.23375 3.24515 3.27476 Alpha virt. eigenvalues -- 3.29036 3.29627 3.30906 3.32491 3.33868 Alpha virt. eigenvalues -- 3.34252 3.37345 3.38663 3.39307 3.40865 Alpha virt. eigenvalues -- 3.43001 3.43833 3.45121 3.47167 3.47717 Alpha virt. eigenvalues -- 3.48143 3.49174 3.51025 3.51951 3.52976 Alpha virt. eigenvalues -- 3.54963 3.55162 3.56455 3.58800 3.59935 Alpha virt. eigenvalues -- 3.60469 3.62794 3.64156 3.65798 3.66623 Alpha virt. eigenvalues -- 3.67862 3.68452 3.69965 3.72117 3.72757 Alpha virt. eigenvalues -- 3.74185 3.74997 3.75674 3.76332 3.77299 Alpha virt. eigenvalues -- 3.78757 3.80874 3.82168 3.83990 3.84718 Alpha virt. eigenvalues -- 3.85389 3.87097 3.89215 3.90242 3.91426 Alpha virt. eigenvalues -- 3.93145 3.94341 3.95195 3.96925 3.98654 Alpha virt. eigenvalues -- 4.00088 4.01547 4.03238 4.03465 4.06280 Alpha virt. eigenvalues -- 4.06664 4.07266 4.08276 4.09326 4.10443 Alpha virt. eigenvalues -- 4.11752 4.12444 4.13570 4.14993 4.16221 Alpha virt. eigenvalues -- 4.17845 4.20881 4.21856 4.23237 4.24797 Alpha virt. eigenvalues -- 4.26786 4.27826 4.29734 4.30321 4.32812 Alpha virt. eigenvalues -- 4.33776 4.34404 4.35145 4.36642 4.39870 Alpha virt. eigenvalues -- 4.41430 4.43895 4.44806 4.45634 4.47227 Alpha virt. eigenvalues -- 4.49133 4.51780 4.52477 4.52795 4.54926 Alpha virt. eigenvalues -- 4.56074 4.57852 4.59500 4.60292 4.61348 Alpha virt. eigenvalues -- 4.63157 4.65004 4.65872 4.66787 4.67323 Alpha virt. eigenvalues -- 4.70477 4.71425 4.72785 4.76518 4.77515 Alpha virt. eigenvalues -- 4.80184 4.82009 4.83600 4.84790 4.87147 Alpha virt. eigenvalues -- 4.87860 4.91108 4.91842 4.92402 4.93669 Alpha virt. eigenvalues -- 4.96743 4.97951 5.00081 5.00981 5.01670 Alpha virt. eigenvalues -- 5.03906 5.04807 5.06594 5.07680 5.09678 Alpha virt. eigenvalues -- 5.11302 5.12596 5.14945 5.16929 5.17460 Alpha virt. eigenvalues -- 5.19256 5.20009 5.22016 5.23807 5.24771 Alpha virt. eigenvalues -- 5.25600 5.26979 5.28877 5.29813 5.32182 Alpha virt. eigenvalues -- 5.33909 5.36014 5.39991 5.42685 5.43512 Alpha virt. eigenvalues -- 5.47856 5.50542 5.52114 5.53421 5.55784 Alpha virt. eigenvalues -- 5.59204 5.61607 5.63575 5.65965 5.67582 Alpha virt. eigenvalues -- 5.70161 5.76264 5.78735 5.84161 5.85162 Alpha virt. eigenvalues -- 5.86244 5.90165 5.91783 5.92352 5.94622 Alpha virt. eigenvalues -- 5.97163 5.98770 6.01388 6.07764 6.08006 Alpha virt. eigenvalues -- 6.14068 6.19352 6.22587 6.24699 6.27412 Alpha virt. eigenvalues -- 6.28377 6.31217 6.32593 6.38122 6.40487 Alpha virt. eigenvalues -- 6.42138 6.43082 6.47361 6.48879 6.54885 Alpha virt. eigenvalues -- 6.55712 6.57339 6.57729 6.60098 6.62335 Alpha virt. eigenvalues -- 6.64037 6.68174 6.69208 6.69989 6.74696 Alpha virt. eigenvalues -- 6.75280 6.78823 6.81199 6.84642 6.88127 Alpha virt. eigenvalues -- 6.90396 6.91423 6.92603 6.93239 6.98492 Alpha virt. eigenvalues -- 7.00971 7.05387 7.08755 7.11784 7.14193 Alpha virt. eigenvalues -- 7.17070 7.20031 7.21465 7.25661 7.31835 Alpha virt. eigenvalues -- 7.34826 7.45638 7.46830 7.52775 7.67147 Alpha virt. eigenvalues -- 7.79228 7.84030 7.92717 8.10907 8.28088 Alpha virt. eigenvalues -- 8.32502 13.20473 14.53586 14.68677 15.32144 Alpha virt. eigenvalues -- 17.08562 17.32409 17.36858 17.84842 18.86722 Beta occ. eigenvalues -- -19.36066 -19.32393 -19.32128 -19.30591 -10.36278 Beta occ. eigenvalues -- -10.36097 -10.30966 -10.29491 -10.28630 -1.26120 Beta occ. eigenvalues -- -1.22940 -1.03315 -0.96331 -0.87883 -0.84524 Beta occ. eigenvalues -- -0.80371 -0.71516 -0.68326 -0.63188 -0.60038 Beta occ. eigenvalues -- -0.59561 -0.58116 -0.55717 -0.53088 -0.51203 Beta occ. eigenvalues -- -0.50328 -0.49809 -0.49134 -0.47740 -0.47248 Beta occ. eigenvalues -- -0.44245 -0.43507 -0.42866 -0.41132 -0.35971 Beta occ. eigenvalues -- -0.34915 Beta virt. eigenvalues -- -0.03307 0.02614 0.03292 0.03745 0.04247 Beta virt. eigenvalues -- 0.05267 0.05673 0.05776 0.06014 0.06849 Beta virt. eigenvalues -- 0.07513 0.08301 0.08579 0.10384 0.10738 Beta virt. eigenvalues -- 0.11136 0.11453 0.12133 0.12491 0.12782 Beta virt. eigenvalues -- 0.13250 0.13304 0.13898 0.14115 0.14484 Beta virt. eigenvalues -- 0.15144 0.15382 0.15774 0.16011 0.16914 Beta virt. eigenvalues -- 0.17323 0.17618 0.18955 0.19759 0.20046 Beta virt. eigenvalues -- 0.20262 0.21079 0.21425 0.22120 0.22354 Beta virt. eigenvalues -- 0.22904 0.23226 0.23518 0.24154 0.25338 Beta virt. eigenvalues -- 0.25593 0.25785 0.26039 0.26366 0.26946 Beta virt. eigenvalues -- 0.27683 0.28626 0.28821 0.29169 0.29481 Beta virt. eigenvalues -- 0.30338 0.30942 0.31502 0.32204 0.32539 Beta virt. eigenvalues -- 0.32954 0.33368 0.33528 0.34225 0.34591 Beta virt. eigenvalues -- 0.35246 0.35688 0.36574 0.36680 0.37056 Beta virt. eigenvalues -- 0.37577 0.38058 0.38663 0.39068 0.39249 Beta virt. eigenvalues -- 0.39573 0.39927 0.40943 0.41164 0.41883 Beta virt. eigenvalues -- 0.42245 0.42852 0.43160 0.43682 0.43980 Beta virt. eigenvalues -- 0.44459 0.44539 0.45010 0.45738 0.45967 Beta virt. eigenvalues -- 0.46352 0.46586 0.47517 0.47869 0.48985 Beta virt. eigenvalues -- 0.49834 0.50383 0.50564 0.51605 0.52214 Beta virt. eigenvalues -- 0.52584 0.53087 0.53783 0.54091 0.54469 Beta virt. eigenvalues -- 0.55282 0.55925 0.56725 0.57037 0.58005 Beta virt. eigenvalues -- 0.58944 0.59425 0.59982 0.60424 0.61024 Beta virt. eigenvalues -- 0.61843 0.61989 0.63247 0.63870 0.64445 Beta virt. eigenvalues -- 0.65221 0.65473 0.66768 0.67221 0.68508 Beta virt. eigenvalues -- 0.69187 0.69756 0.70406 0.71696 0.72663 Beta virt. eigenvalues -- 0.72953 0.73424 0.74244 0.74510 0.75012 Beta virt. eigenvalues -- 0.75804 0.76403 0.77146 0.77870 0.78762 Beta virt. eigenvalues -- 0.79289 0.79742 0.80360 0.80747 0.82280 Beta virt. eigenvalues -- 0.82761 0.83180 0.83402 0.84157 0.85388 Beta virt. eigenvalues -- 0.85463 0.85794 0.86436 0.86709 0.87565 Beta virt. eigenvalues -- 0.88121 0.88682 0.89355 0.89508 0.90748 Beta virt. eigenvalues -- 0.91354 0.91787 0.92559 0.93295 0.94046 Beta virt. eigenvalues -- 0.94327 0.94817 0.95103 0.95350 0.96829 Beta virt. eigenvalues -- 0.97571 0.98227 0.98546 0.98805 0.99885 Beta virt. eigenvalues -- 1.00218 1.00550 1.01213 1.01741 1.02301 Beta virt. eigenvalues -- 1.02838 1.03865 1.04571 1.05383 1.06155 Beta virt. eigenvalues -- 1.06963 1.07867 1.08020 1.09007 1.09753 Beta virt. eigenvalues -- 1.10110 1.10838 1.11698 1.12128 1.13137 Beta virt. eigenvalues -- 1.13338 1.14344 1.14574 1.15661 1.16627 Beta virt. eigenvalues -- 1.17311 1.17462 1.18169 1.19949 1.20293 Beta virt. eigenvalues -- 1.21221 1.21498 1.21961 1.23611 1.23874 Beta virt. eigenvalues -- 1.25040 1.25541 1.26450 1.27592 1.28631 Beta virt. eigenvalues -- 1.29934 1.30928 1.31535 1.31966 1.33507 Beta virt. eigenvalues -- 1.34360 1.34674 1.35083 1.36441 1.37352 Beta virt. eigenvalues -- 1.38132 1.38998 1.39530 1.40173 1.40884 Beta virt. eigenvalues -- 1.41452 1.42182 1.42529 1.44613 1.45305 Beta virt. eigenvalues -- 1.45697 1.46153 1.47072 1.47523 1.48219 Beta virt. eigenvalues -- 1.49311 1.49795 1.51288 1.52587 1.53096 Beta virt. eigenvalues -- 1.54133 1.54629 1.55761 1.56460 1.57441 Beta virt. eigenvalues -- 1.57532 1.58214 1.58473 1.58714 1.59414 Beta virt. eigenvalues -- 1.59726 1.61093 1.61450 1.62444 1.62846 Beta virt. eigenvalues -- 1.63370 1.63542 1.65383 1.66160 1.66894 Beta virt. eigenvalues -- 1.67179 1.68479 1.68900 1.68967 1.70797 Beta virt. eigenvalues -- 1.72028 1.72493 1.73447 1.74061 1.75190 Beta virt. eigenvalues -- 1.75484 1.76192 1.76557 1.77347 1.78371 Beta virt. eigenvalues -- 1.79245 1.80716 1.81102 1.82011 1.82944 Beta virt. eigenvalues -- 1.84187 1.85869 1.86304 1.87069 1.87635 Beta virt. eigenvalues -- 1.88243 1.90061 1.91024 1.91435 1.92430 Beta virt. eigenvalues -- 1.92827 1.94614 1.96278 1.97078 1.97925 Beta virt. eigenvalues -- 1.99554 2.00499 2.01604 2.02836 2.03410 Beta virt. eigenvalues -- 2.03921 2.05780 2.06334 2.07249 2.09082 Beta virt. eigenvalues -- 2.09908 2.10958 2.11205 2.12483 2.13162 Beta virt. eigenvalues -- 2.14324 2.14644 2.15323 2.16119 2.16323 Beta virt. eigenvalues -- 2.18524 2.19186 2.20240 2.21490 2.22540 Beta virt. eigenvalues -- 2.23318 2.23716 2.25329 2.25599 2.26574 Beta virt. eigenvalues -- 2.28500 2.30099 2.30887 2.31654 2.34447 Beta virt. eigenvalues -- 2.34924 2.35746 2.36638 2.38769 2.40425 Beta virt. eigenvalues -- 2.41686 2.42118 2.43404 2.43730 2.45232 Beta virt. eigenvalues -- 2.47109 2.47368 2.48075 2.49916 2.50653 Beta virt. eigenvalues -- 2.52229 2.54306 2.56780 2.57485 2.60390 Beta virt. eigenvalues -- 2.61870 2.63765 2.64988 2.66840 2.67968 Beta virt. eigenvalues -- 2.69127 2.71204 2.73038 2.73706 2.75663 Beta virt. eigenvalues -- 2.77079 2.78611 2.81535 2.83319 2.86862 Beta virt. eigenvalues -- 2.87275 2.89263 2.90612 2.91332 2.94804 Beta virt. eigenvalues -- 2.96580 2.99121 3.00097 3.02080 3.05058 Beta virt. eigenvalues -- 3.07162 3.09461 3.10557 3.13195 3.16573 Beta virt. eigenvalues -- 3.19225 3.21364 3.22988 3.23815 3.24878 Beta virt. eigenvalues -- 3.28406 3.29217 3.29783 3.31111 3.32781 Beta virt. eigenvalues -- 3.33998 3.34430 3.37518 3.38873 3.39598 Beta virt. eigenvalues -- 3.40929 3.43044 3.43910 3.45148 3.47264 Beta virt. eigenvalues -- 3.47759 3.48223 3.49258 3.51053 3.52021 Beta virt. eigenvalues -- 3.53045 3.55034 3.55201 3.56492 3.58847 Beta virt. eigenvalues -- 3.59956 3.60494 3.62843 3.64224 3.65904 Beta virt. eigenvalues -- 3.66663 3.67887 3.68503 3.70039 3.72212 Beta virt. eigenvalues -- 3.72813 3.74234 3.75046 3.75686 3.76378 Beta virt. eigenvalues -- 3.77323 3.78785 3.80904 3.82208 3.84007 Beta virt. eigenvalues -- 3.84748 3.85475 3.87154 3.89276 3.90303 Beta virt. eigenvalues -- 3.91505 3.93195 3.94518 3.95257 3.96993 Beta virt. eigenvalues -- 3.98731 4.00150 4.01582 4.03290 4.03634 Beta virt. eigenvalues -- 4.06328 4.06717 4.07299 4.08397 4.09385 Beta virt. eigenvalues -- 4.10528 4.11821 4.12467 4.13617 4.15036 Beta virt. eigenvalues -- 4.16289 4.17968 4.21014 4.21959 4.23311 Beta virt. eigenvalues -- 4.24935 4.26877 4.28114 4.30062 4.30515 Beta virt. eigenvalues -- 4.33127 4.34241 4.34597 4.36161 4.37083 Beta virt. eigenvalues -- 4.40050 4.42289 4.43996 4.45079 4.45970 Beta virt. eigenvalues -- 4.47382 4.49249 4.51815 4.52597 4.53500 Beta virt. eigenvalues -- 4.54993 4.56294 4.57951 4.59939 4.60807 Beta virt. eigenvalues -- 4.61722 4.63202 4.65219 4.65971 4.67155 Beta virt. eigenvalues -- 4.67567 4.70626 4.71485 4.73375 4.76569 Beta virt. eigenvalues -- 4.77647 4.80328 4.82419 4.83665 4.85024 Beta virt. eigenvalues -- 4.87272 4.88167 4.91261 4.91910 4.92439 Beta virt. eigenvalues -- 4.93785 4.96795 4.98059 5.00156 5.01089 Beta virt. eigenvalues -- 5.01778 5.03930 5.04867 5.06666 5.07785 Beta virt. eigenvalues -- 5.09702 5.11321 5.12657 5.15008 5.16975 Beta virt. eigenvalues -- 5.17575 5.19309 5.20040 5.22028 5.23855 Beta virt. eigenvalues -- 5.24794 5.25625 5.27057 5.28913 5.29852 Beta virt. eigenvalues -- 5.32216 5.33942 5.36055 5.40057 5.42693 Beta virt. eigenvalues -- 5.43548 5.47901 5.50597 5.52148 5.53458 Beta virt. eigenvalues -- 5.55858 5.59291 5.61774 5.63700 5.66095 Beta virt. eigenvalues -- 5.67636 5.70741 5.76374 5.78810 5.84345 Beta virt. eigenvalues -- 5.85408 5.86744 5.90346 5.92189 5.93000 Beta virt. eigenvalues -- 5.95311 5.97310 5.99850 6.01600 6.07981 Beta virt. eigenvalues -- 6.08781 6.14155 6.23026 6.24632 6.27003 Beta virt. eigenvalues -- 6.27566 6.30469 6.32193 6.32800 6.38532 Beta virt. eigenvalues -- 6.40644 6.43076 6.44453 6.47570 6.51140 Beta virt. eigenvalues -- 6.55204 6.56167 6.57496 6.59176 6.61093 Beta virt. eigenvalues -- 6.64095 6.64239 6.69230 6.69884 6.70326 Beta virt. eigenvalues -- 6.75393 6.80787 6.81174 6.83583 6.84767 Beta virt. eigenvalues -- 6.88684 6.90980 6.91931 6.93091 6.97334 Beta virt. eigenvalues -- 6.99769 7.02245 7.05450 7.08879 7.15008 Beta virt. eigenvalues -- 7.15798 7.17803 7.20338 7.22364 7.28508 Beta virt. eigenvalues -- 7.31964 7.36280 7.46769 7.48747 7.52839 Beta virt. eigenvalues -- 7.67161 7.80239 7.84075 7.93896 8.10908 Beta virt. eigenvalues -- 8.29079 8.32508 13.23432 14.53806 14.69873 Beta virt. eigenvalues -- 15.32145 17.08554 17.32424 17.36850 17.84856 Beta virt. eigenvalues -- 18.86723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367486 0.410727 0.013096 -0.016366 0.004176 -0.000475 2 C 0.410727 6.318260 0.376106 0.449250 -0.319257 -0.159696 3 H 0.013096 0.376106 0.403775 -0.017873 -0.016357 0.004795 4 H -0.016366 0.449250 -0.017873 0.402625 -0.054779 -0.040581 5 C 0.004176 -0.319257 -0.016357 -0.054779 5.709837 0.317490 6 H -0.000475 -0.159696 0.004795 -0.040581 0.317490 0.718782 7 C -0.008620 0.017959 -0.012807 0.003533 -0.054181 -0.028564 8 H -0.001884 -0.051948 -0.014057 -0.006347 -0.036289 0.048756 9 H -0.018698 -0.000830 -0.013947 0.011271 0.037502 -0.090455 10 C 0.006061 0.011264 0.010423 0.000426 -0.078358 -0.020867 11 H -0.000601 0.010812 0.001508 0.000696 0.030994 -0.020485 12 C 0.000113 -0.008736 0.000432 -0.000996 -0.033019 0.023143 13 H 0.001099 0.004409 0.000333 -0.000136 -0.007603 0.011831 14 H -0.000157 -0.002731 -0.000408 0.000282 0.000587 -0.014011 15 H 0.000048 -0.000927 -0.000106 -0.000119 -0.009335 0.003594 16 O 0.000930 0.069868 0.007317 0.008085 -0.095165 -0.046236 17 O 0.003493 0.032302 0.004612 -0.033438 -0.131106 0.057230 18 H -0.001114 -0.016663 -0.000088 0.000909 -0.002761 0.025487 19 O -0.000029 -0.005002 -0.000955 -0.000055 0.004055 0.001108 20 O -0.000097 -0.001157 -0.000129 -0.000030 0.006194 0.000848 7 8 9 10 11 12 1 H -0.008620 -0.001884 -0.018698 0.006061 -0.000601 0.000113 2 C 0.017959 -0.051948 -0.000830 0.011264 0.010812 -0.008736 3 H -0.012807 -0.014057 -0.013947 0.010423 0.001508 0.000432 4 H 0.003533 -0.006347 0.011271 0.000426 0.000696 -0.000996 5 C -0.054181 -0.036289 0.037502 -0.078358 0.030994 -0.033019 6 H -0.028564 0.048756 -0.090455 -0.020867 -0.020485 0.023143 7 C 5.803843 0.506657 0.231647 -0.069168 -0.082797 0.083416 8 H 0.506657 0.637336 -0.175181 -0.099437 -0.077694 0.043452 9 H 0.231647 -0.175181 0.877298 -0.097284 0.068379 -0.109500 10 C -0.069168 -0.099437 -0.097284 6.007627 0.316901 -0.168894 11 H -0.082797 -0.077694 0.068379 0.316901 0.719542 -0.170567 12 C 0.083416 0.043452 -0.109500 -0.168894 -0.170567 6.107281 13 H 0.002758 0.006246 -0.047971 -0.047425 -0.014830 0.414674 14 H -0.003079 0.000472 0.019044 0.068469 0.025063 0.275905 15 H 0.007183 0.006180 -0.014787 -0.099199 -0.073676 0.518226 16 O 0.058053 -0.003772 -0.001909 -0.047361 -0.020858 0.003390 17 O -0.028561 -0.006473 -0.000689 0.001585 -0.001654 -0.000390 18 H 0.007351 0.000572 0.000179 -0.003449 -0.001521 0.003907 19 O -0.048412 0.003886 -0.009212 -0.057722 -0.034513 0.073126 20 O -0.041739 -0.003306 0.000776 -0.124178 0.084677 0.017507 13 14 15 16 17 18 1 H 0.001099 -0.000157 0.000048 0.000930 0.003493 -0.001114 2 C 0.004409 -0.002731 -0.000927 0.069868 0.032302 -0.016663 3 H 0.000333 -0.000408 -0.000106 0.007317 0.004612 -0.000088 4 H -0.000136 0.000282 -0.000119 0.008085 -0.033438 0.000909 5 C -0.007603 0.000587 -0.009335 -0.095165 -0.131106 -0.002761 6 H 0.011831 -0.014011 0.003594 -0.046236 0.057230 0.025487 7 C 0.002758 -0.003079 0.007183 0.058053 -0.028561 0.007351 8 H 0.006246 0.000472 0.006180 -0.003772 -0.006473 0.000572 9 H -0.047971 0.019044 -0.014787 -0.001909 -0.000689 0.000179 10 C -0.047425 0.068469 -0.099199 -0.047361 0.001585 -0.003449 11 H -0.014830 0.025063 -0.073676 -0.020858 -0.001654 -0.001521 12 C 0.414674 0.275905 0.518226 0.003390 -0.000390 0.003907 13 H 0.408214 -0.040286 0.014927 -0.003061 0.000162 -0.000057 14 H -0.040286 0.404113 -0.045560 0.014827 -0.003262 0.000227 15 H 0.014927 -0.045560 0.458774 -0.000099 -0.000158 0.000310 16 O -0.003061 0.014827 -0.000099 8.645504 -0.124049 0.020744 17 O 0.000162 -0.003262 -0.000158 -0.124049 8.377439 0.161146 18 H -0.000057 0.000227 0.000310 0.020744 0.161146 0.637500 19 O 0.030200 -0.011450 0.021148 0.005412 0.000320 -0.000012 20 O 0.004065 -0.000123 -0.012643 0.001328 -0.000069 -0.000019 19 20 1 H -0.000029 -0.000097 2 C -0.005002 -0.001157 3 H -0.000955 -0.000129 4 H -0.000055 -0.000030 5 C 0.004055 0.006194 6 H 0.001108 0.000848 7 C -0.048412 -0.041739 8 H 0.003886 -0.003306 9 H -0.009212 0.000776 10 C -0.057722 -0.124178 11 H -0.034513 0.084677 12 C 0.073126 0.017507 13 H 0.030200 0.004065 14 H -0.011450 -0.000123 15 H 0.021148 -0.012643 16 O 0.005412 0.001328 17 O 0.000320 -0.000069 18 H -0.000012 -0.000019 19 O 8.508988 -0.237998 20 O -0.237998 8.691842 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001182 0.000611 -0.000364 0.000693 0.000481 -0.001100 2 C 0.000611 0.000601 -0.000072 -0.000138 -0.002024 0.000426 3 H -0.000364 -0.000072 0.001131 -0.000450 -0.000480 -0.000069 4 H 0.000693 -0.000138 -0.000450 0.000102 0.000011 0.000161 5 C 0.000481 -0.002024 -0.000480 0.000011 0.003272 -0.000360 6 H -0.001100 0.000426 -0.000069 0.000161 -0.000360 -0.001749 7 C 0.000031 0.002361 -0.000277 -0.000168 -0.010024 0.000702 8 H -0.000596 -0.000167 0.002068 -0.000187 -0.001126 0.000438 9 H 0.001804 -0.001639 -0.000909 -0.000086 0.008993 0.002361 10 C 0.000081 0.000707 -0.000510 -0.000127 -0.001983 0.002826 11 H 0.000142 -0.000328 -0.000027 -0.000066 0.000287 0.000534 12 C -0.000402 -0.000379 -0.000282 0.000165 0.002080 -0.002962 13 H -0.000116 -0.000012 -0.000034 0.000017 0.000215 -0.000219 14 H 0.000022 -0.000033 0.000053 0.000018 -0.000867 0.000079 15 H -0.000040 0.000045 -0.000017 0.000009 0.000906 -0.000234 16 O -0.000047 0.000069 0.000025 -0.000007 -0.000526 -0.000172 17 O 0.000005 -0.000139 0.000034 0.000012 0.000242 -0.000183 18 H -0.000009 0.000017 0.000007 0.000005 -0.000044 -0.000019 19 O -0.000028 0.000103 0.000174 0.000018 -0.000867 -0.000053 20 O 0.000014 -0.000086 -0.000019 -0.000015 0.000415 0.000109 7 8 9 10 11 12 1 H 0.000031 -0.000596 0.001804 0.000081 0.000142 -0.000402 2 C 0.002361 -0.000167 -0.001639 0.000707 -0.000328 -0.000379 3 H -0.000277 0.002068 -0.000909 -0.000510 -0.000027 -0.000282 4 H -0.000168 -0.000187 -0.000086 -0.000127 -0.000066 0.000165 5 C -0.010024 -0.001126 0.008993 -0.001983 0.000287 0.002080 6 H 0.000702 0.000438 0.002361 0.002826 0.000534 -0.002962 7 C 0.033234 0.009260 -0.007052 -0.021393 -0.010174 -0.003936 8 H 0.009260 0.017137 -0.011292 -0.015339 -0.002580 -0.000724 9 H -0.007052 -0.011292 -0.000626 -0.005210 -0.000693 0.010769 10 C -0.021393 -0.015339 -0.005210 0.003974 0.001046 0.018943 11 H -0.010174 -0.002580 -0.000693 0.001046 0.016954 0.003249 12 C -0.003936 -0.000724 0.010769 0.018943 0.003249 -0.002330 13 H 0.000700 -0.000628 0.002841 0.004750 0.002037 -0.009759 14 H 0.002443 0.000641 -0.002148 -0.010672 -0.004480 0.012542 15 H -0.003000 -0.000280 0.001556 0.013020 0.003737 -0.008222 16 O 0.000655 0.000458 0.000141 -0.001462 -0.000377 0.000400 17 O -0.000109 0.000066 0.000018 0.000014 -0.000057 -0.000235 18 H -0.000008 0.000026 0.000016 0.000001 0.000049 -0.000103 19 O 0.023937 0.003471 0.002013 -0.009958 -0.010389 -0.016230 20 O -0.009376 -0.000103 -0.000544 0.006308 0.004150 0.002968 13 14 15 16 17 18 1 H -0.000116 0.000022 -0.000040 -0.000047 0.000005 -0.000009 2 C -0.000012 -0.000033 0.000045 0.000069 -0.000139 0.000017 3 H -0.000034 0.000053 -0.000017 0.000025 0.000034 0.000007 4 H 0.000017 0.000018 0.000009 -0.000007 0.000012 0.000005 5 C 0.000215 -0.000867 0.000906 -0.000526 0.000242 -0.000044 6 H -0.000219 0.000079 -0.000234 -0.000172 -0.000183 -0.000019 7 C 0.000700 0.002443 -0.003000 0.000655 -0.000109 -0.000008 8 H -0.000628 0.000641 -0.000280 0.000458 0.000066 0.000026 9 H 0.002841 -0.002148 0.001556 0.000141 0.000018 0.000016 10 C 0.004750 -0.010672 0.013020 -0.001462 0.000014 0.000001 11 H 0.002037 -0.004480 0.003737 -0.000377 -0.000057 0.000049 12 C -0.009759 0.012542 -0.008222 0.000400 -0.000235 -0.000103 13 H 0.001963 0.001827 -0.002817 -0.000117 -0.000035 -0.000005 14 H 0.001827 -0.007946 0.006707 0.000099 0.000101 0.000024 15 H -0.002817 0.006707 -0.010718 0.000042 -0.000037 -0.000018 16 O -0.000117 0.000099 0.000042 0.000423 0.000121 -0.000033 17 O -0.000035 0.000101 -0.000037 0.000121 0.000069 0.000040 18 H -0.000005 0.000024 -0.000018 -0.000033 0.000040 0.000032 19 O 0.004386 0.000898 -0.007191 0.000473 0.000028 -0.000003 20 O -0.004598 0.001091 0.003403 -0.000134 -0.000006 0.000012 19 20 1 H -0.000028 0.000014 2 C 0.000103 -0.000086 3 H 0.000174 -0.000019 4 H 0.000018 -0.000015 5 C -0.000867 0.000415 6 H -0.000053 0.000109 7 C 0.023937 -0.009376 8 H 0.003471 -0.000103 9 H 0.002013 -0.000544 10 C -0.009958 0.006308 11 H -0.010389 0.004150 12 C -0.016230 0.002968 13 H 0.004386 -0.004598 14 H 0.000898 0.001091 15 H -0.007191 0.003403 16 O 0.000473 -0.000134 17 O 0.000028 -0.000006 18 H -0.000003 0.000012 19 O 0.448088 -0.154632 20 O -0.154632 0.867946 Mulliken charges and spin densities: 1 2 1 H 0.240812 -0.000001 2 C -1.134011 -0.000077 3 H 0.254331 -0.000016 4 H 0.293646 -0.000031 5 C 0.727374 -0.001398 6 H 0.208306 0.000515 7 C -0.344473 0.007807 8 H 0.222830 0.000542 9 H 0.334367 0.000314 10 C 0.490586 -0.014984 11 H 0.240623 0.003016 12 C -1.072472 0.005554 13 H 0.262449 0.000396 14 H 0.312077 0.000400 15 H 0.226219 -0.003149 16 O -0.492947 0.000032 17 O -0.308439 -0.000049 18 H 0.167351 -0.000014 19 O -0.242881 0.284239 20 O -0.385748 0.716904 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.345222 -0.000125 5 C 0.935680 -0.000883 7 C 0.212724 0.008663 10 C 0.731209 -0.011968 12 C -0.271727 0.003201 16 O -0.492947 0.000032 17 O -0.141088 -0.000063 19 O -0.242881 0.284239 20 O -0.385748 0.716904 Electronic spatial extent (au): = 1665.1902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1901 Y= -0.6191 Z= 2.0436 Tot= 3.0588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8164 YY= -48.5862 ZZ= -54.7535 XY= 0.1799 XZ= -1.4546 YZ= -0.1398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4311 YY= 8.7992 ZZ= 2.6319 XY= 0.1799 XZ= -1.4546 YZ= -0.1398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8991 YYY= -23.0751 ZZZ= -6.0959 XYY= 13.5106 XXY= -7.7091 XXZ= 12.5610 XZZ= -3.7571 YZZ= -0.1933 YYZ= -2.9860 XYZ= 0.1030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1640.3182 YYYY= -312.3092 ZZZZ= -219.5015 XXXY= -15.4060 XXXZ= -22.2120 YYYX= -62.7828 YYYZ= 10.5777 ZZZX= 5.4598 ZZZY= 3.3211 XXYY= -273.9474 XXZZ= -288.4298 YYZZ= -92.0827 XXYZ= -0.3338 YYXZ= -4.9067 ZZXY= -4.5226 N-N= 4.854269636810D+02 E-N=-2.137515945289D+03 KE= 4.946822809504D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01606 0.00573 0.00536 2 C(13) -0.00006 -0.07065 -0.02521 -0.02357 3 H(1) 0.00000 0.00323 0.00115 0.00108 4 H(1) -0.00001 -0.02462 -0.00879 -0.00821 5 C(13) -0.00064 -0.71659 -0.25570 -0.23903 6 H(1) 0.00005 0.21282 0.07594 0.07099 7 C(13) 0.00037 0.41828 0.14925 0.13952 8 H(1) -0.00005 -0.23652 -0.08440 -0.07889 9 H(1) -0.00013 -0.56194 -0.20051 -0.18744 10 C(13) -0.00973 -10.93671 -3.90249 -3.64809 11 H(1) 0.00267 11.94384 4.26186 3.98404 12 C(13) 0.00467 5.25080 1.87362 1.75148 13 H(1) -0.00018 -0.79399 -0.28332 -0.26485 14 H(1) -0.00013 -0.59105 -0.21090 -0.19715 15 H(1) -0.00030 -1.33399 -0.47600 -0.44497 16 O(17) 0.00048 -0.29220 -0.10426 -0.09747 17 O(17) -0.00006 0.03877 0.01383 0.01293 18 H(1) 0.00000 -0.00643 -0.00230 -0.00215 19 O(17) 0.03985 -24.15967 -8.62077 -8.05880 20 O(17) 0.03830 -23.21927 -8.28521 -7.74512 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001059 -0.000474 -0.000585 2 Atom 0.001442 -0.000726 -0.000717 3 Atom 0.001363 -0.000569 -0.000795 4 Atom 0.000982 -0.000502 -0.000480 5 Atom 0.002308 -0.001212 -0.001096 6 Atom 0.002174 -0.001360 -0.000814 7 Atom 0.008670 -0.004845 -0.003825 8 Atom 0.007373 -0.003075 -0.004298 9 Atom 0.004230 -0.001862 -0.002368 10 Atom 0.011872 -0.005070 -0.006802 11 Atom 0.012511 -0.001929 -0.010582 12 Atom -0.006998 -0.000151 0.007149 13 Atom -0.002374 -0.004441 0.006816 14 Atom 0.001731 -0.001159 -0.000572 15 Atom -0.003539 -0.000082 0.003620 16 Atom 0.002555 -0.001307 -0.001248 17 Atom 0.001367 -0.000707 -0.000659 18 Atom 0.001001 -0.000350 -0.000651 19 Atom -0.549676 -0.819558 1.369234 20 Atom -1.097823 -1.507528 2.605351 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000728 0.000534 0.000201 2 Atom 0.000427 0.000324 0.000079 3 Atom 0.000717 -0.000085 -0.000012 4 Atom 0.000217 0.000222 0.000033 5 Atom 0.000438 0.000787 0.000040 6 Atom -0.000196 0.001381 -0.000064 7 Atom 0.003244 0.003933 0.001695 8 Atom 0.004657 -0.002151 -0.000903 9 Atom 0.004713 0.003761 0.002109 10 Atom -0.005122 0.007287 -0.004215 11 Atom -0.011161 -0.001078 0.000645 12 Atom 0.001196 0.001732 -0.017763 13 Atom -0.000659 0.004985 -0.000680 14 Atom -0.003013 0.003238 -0.002623 15 Atom -0.003399 0.006599 -0.009405 16 Atom -0.000781 -0.000250 -0.000035 17 Atom -0.000433 0.000213 -0.000036 18 Atom -0.000702 0.000071 -0.000028 19 Atom -0.022734 -0.711208 -0.078294 20 Atom 0.036044 -1.338349 -0.164981 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.410 -0.146 -0.137 -0.4342 0.8251 0.3615 1 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 -0.0885 -0.4384 0.8944 Bcc 0.0015 0.803 0.287 0.268 0.8965 0.3564 0.2634 Baa -0.0008 -0.109 -0.039 -0.036 -0.1299 0.9352 -0.3296 2 C(13) Bbb -0.0008 -0.102 -0.036 -0.034 -0.1958 0.3017 0.9331 Bcc 0.0016 0.211 0.075 0.070 0.9720 0.1857 0.1439 Baa -0.0008 -0.436 -0.156 -0.146 -0.2696 0.7482 -0.6062 3 H(1) Bbb -0.0008 -0.419 -0.150 -0.140 -0.1638 0.5847 0.7946 Bcc 0.0016 0.856 0.305 0.285 0.9489 0.3135 -0.0351 Baa -0.0005 -0.284 -0.101 -0.095 -0.1368 0.9900 -0.0344 4 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 -0.1491 0.0137 0.9887 Bcc 0.0010 0.558 0.199 0.186 0.9793 0.1403 0.1458 Baa -0.0013 -0.177 -0.063 -0.059 -0.2328 0.6815 0.6938 5 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 0.0639 0.7226 -0.6883 Bcc 0.0025 0.340 0.121 0.113 0.9704 0.1159 0.2118 Baa -0.0014 -0.734 -0.262 -0.245 0.2121 0.8823 -0.4201 6 H(1) Bbb -0.0013 -0.720 -0.257 -0.240 -0.2999 0.4679 0.8314 Bcc 0.0027 1.454 0.519 0.485 0.9301 -0.0504 0.3639 Baa -0.0061 -0.820 -0.293 -0.274 -0.0342 0.8303 -0.5563 7 C(13) Bbb -0.0045 -0.607 -0.217 -0.202 -0.3585 0.5094 0.7823 Bcc 0.0106 1.427 0.509 0.476 0.9329 0.2261 0.2802 Baa -0.0049 -2.604 -0.929 -0.869 -0.2719 0.8874 0.3724 8 H(1) Bbb -0.0047 -2.486 -0.887 -0.829 0.2785 -0.2979 0.9131 Bcc 0.0095 5.090 1.816 1.698 0.9212 0.3520 -0.1662 Baa -0.0044 -2.366 -0.844 -0.789 -0.4293 0.8936 -0.1306 9 H(1) Bbb -0.0041 -2.172 -0.775 -0.724 -0.3876 -0.0517 0.9204 Bcc 0.0085 4.538 1.619 1.514 0.8157 0.4458 0.3686 Baa -0.0106 -1.428 -0.510 -0.476 -0.1636 0.4950 0.8534 10 C(13) Bbb -0.0056 -0.747 -0.267 -0.249 0.4078 0.8216 -0.3984 Bcc 0.0162 2.175 0.776 0.726 0.8983 -0.2828 0.3362 Baa -0.0106 -5.675 -2.025 -1.893 0.0284 -0.0377 0.9989 11 H(1) Bbb -0.0080 -4.269 -1.523 -1.424 0.4786 0.8778 0.0195 Bcc 0.0186 9.944 3.548 3.317 0.8776 -0.4776 -0.0429 Baa -0.0151 -2.031 -0.725 -0.678 -0.2413 0.7497 0.6163 12 C(13) Bbb -0.0065 -0.873 -0.312 -0.291 0.9702 0.1998 0.1368 Bcc 0.0216 2.905 1.036 0.969 0.0205 -0.6309 0.7756 Baa -0.0049 -2.593 -0.925 -0.865 0.6935 0.6731 -0.2569 13 H(1) Bbb -0.0042 -2.240 -0.799 -0.747 -0.5979 0.7366 0.3161 Bcc 0.0091 4.833 1.725 1.612 0.4020 -0.0656 0.9133 Baa -0.0035 -1.873 -0.668 -0.625 0.0563 0.7747 0.6298 14 H(1) Bbb -0.0027 -1.422 -0.508 -0.474 0.7066 0.4148 -0.5733 Bcc 0.0062 3.295 1.176 1.099 0.7054 -0.4772 0.5241 Baa -0.0088 -4.673 -1.668 -1.559 -0.5069 0.5345 0.6763 15 H(1) Bbb -0.0056 -2.968 -1.059 -0.990 0.7746 0.6267 0.0852 Bcc 0.0143 7.641 2.727 2.549 0.3783 -0.5671 0.7317 Baa -0.0015 0.108 0.038 0.036 0.1985 0.9198 0.3385 16 O(17) Bbb -0.0012 0.089 0.032 0.030 -0.0089 -0.3436 0.9391 Bcc 0.0027 -0.197 -0.070 -0.066 0.9801 -0.1895 -0.0600 Baa -0.0008 0.057 0.021 0.019 0.2017 0.9776 -0.0605 17 O(17) Bbb -0.0007 0.049 0.018 0.016 -0.0865 0.0793 0.9931 Bcc 0.0015 -0.107 -0.038 -0.036 0.9756 -0.1951 0.1005 Baa -0.0007 -0.349 -0.125 -0.116 -0.1420 -0.2380 0.9608 18 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 0.3666 0.8890 0.2743 Bcc 0.0013 0.695 0.248 0.232 0.9195 -0.3912 0.0390 Baa -0.8526 61.697 22.015 20.580 0.5253 0.8277 0.1973 19 O(17) Bbb -0.7533 54.508 19.450 18.182 0.7913 -0.5604 0.2445 Bcc 1.6059 -116.205 -41.465 -38.762 -0.3129 -0.0277 0.9494 Baa -1.5409 111.497 39.785 37.191 0.8074 0.5187 0.2812 20 O(17) Bbb -1.5037 108.808 38.826 36.295 -0.5036 0.8542 -0.1297 Bcc 3.0446 -220.305 -78.610 -73.486 -0.3075 -0.0369 0.9508 --------------------------------------------------------------------------------- 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 0.000224510 -0.003076075 -0.002778910 2 6 -0.000875574 -0.000385788 0.000175646 3 1 -0.000499176 -0.001985724 0.003277780 4 1 -0.003690442 0.001174271 -0.000508098 5 6 -0.000076571 -0.003322569 -0.004219783 6 1 -0.000309485 0.001583154 -0.002631557 7 6 0.000793447 -0.000757240 0.000929539 8 1 0.000161899 -0.001841838 0.003188494 9 1 0.000760402 -0.002928627 -0.002107678 10 6 -0.005046679 0.002839357 -0.000465053 11 1 0.000208298 0.001997726 0.002495549 12 6 0.000674918 0.000519599 -0.000700215 13 1 0.000737710 -0.002108251 -0.003255662 14 1 -0.002580369 0.002426083 -0.001433115 15 1 0.003135814 0.002297368 -0.000391391 16 8 0.012781116 -0.001181521 0.008980508 17 8 -0.018269057 -0.003174533 -0.003916465 18 1 0.003129342 0.011455747 0.000407214 19 8 -0.007999665 -0.015133461 -0.002944440 20 8 0.016739562 0.011602322 0.005897638 ------------------------------------------------------------------- Cartesian Forces: Max 0.018269057 RMS 0.005328763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021147397 RMS 0.003914070 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 --- 0.00321 0.00372 0.00415 0.00476 0.00488 Eigenvalues --- 0.00618 0.01182 0.03347 0.03731 0.04200 Eigenvalues --- 0.04796 0.04947 0.04998 0.05619 0.05633 Eigenvalues --- 0.05689 0.05775 0.07505 0.08057 0.08658 Eigenvalues --- 0.12439 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16395 0.16901 Eigenvalues --- 0.19113 0.19544 0.21980 0.25000 0.25000 Eigenvalues --- 0.29091 0.29443 0.29744 0.30182 0.33837 Eigenvalues --- 0.33943 0.34043 0.34057 0.34077 0.34136 Eigenvalues --- 0.34203 0.34348 0.34423 0.34434 0.34507 Eigenvalues --- 0.36838 0.39789 0.52574 0.61500 RFO step: Lambda=-3.69107492D-03 EMin= 3.21059430D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04286696 RMS(Int)= 0.00066535 Iteration 2 RMS(Cart)= 0.00074411 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07233 -0.00411 0.00000 -0.01195 -0.01195 2.06039 R2 2.07101 -0.00382 0.00000 -0.01106 -0.01106 2.05995 R3 2.06621 -0.00389 0.00000 -0.01118 -0.01118 2.05504 R4 2.88477 -0.00644 0.00000 -0.02138 -0.02138 2.86339 R5 2.07606 -0.00306 0.00000 -0.00894 -0.00894 2.06712 R6 2.89814 -0.00757 0.00000 -0.02570 -0.02570 2.87244 R7 2.71841 -0.00919 0.00000 -0.02287 -0.02287 2.69553 R8 2.07258 -0.00366 0.00000 -0.01064 -0.01064 2.06193 R9 2.07426 -0.00367 0.00000 -0.01069 -0.01069 2.06357 R10 2.89089 -0.00733 0.00000 -0.02459 -0.02459 2.86629 R11 2.06483 -0.00314 0.00000 -0.00899 -0.00899 2.05584 R12 2.87602 -0.00679 0.00000 -0.02223 -0.02223 2.85379 R13 2.79904 -0.00974 0.00000 -0.02798 -0.02798 2.77107 R14 2.07200 -0.00387 0.00000 -0.01125 -0.01125 2.06075 R15 2.06989 -0.00376 0.00000 -0.01087 -0.01087 2.05902 R16 2.06747 -0.00387 0.00000 -0.01115 -0.01115 2.05632 R17 2.76091 -0.01759 0.00000 -0.04727 -0.04727 2.71364 R18 1.84054 -0.01187 0.00000 -0.02242 -0.02242 1.81811 R19 2.49773 -0.02115 0.00000 -0.03418 -0.03418 2.46355 A1 1.89624 0.00055 0.00000 0.00232 0.00231 1.89855 A2 1.88969 0.00047 0.00000 0.00326 0.00326 1.89295 A3 1.92357 -0.00061 0.00000 -0.00404 -0.00405 1.91952 A4 1.89521 0.00055 0.00000 0.00402 0.00402 1.89923 A5 1.93100 -0.00070 0.00000 -0.00445 -0.00446 1.92654 A6 1.92720 -0.00021 0.00000 -0.00077 -0.00077 1.92642 A7 1.91649 0.00028 0.00000 0.00219 0.00217 1.91866 A8 1.96022 -0.00075 0.00000 -0.00528 -0.00528 1.95494 A9 1.94757 0.00037 0.00000 0.00226 0.00225 1.94983 A10 1.92869 0.00003 0.00000 -0.00221 -0.00220 1.92649 A11 1.88258 0.00003 0.00000 0.00402 0.00402 1.88660 A12 1.82528 0.00005 0.00000 -0.00081 -0.00080 1.82448 A13 1.90212 0.00081 0.00000 0.00366 0.00367 1.90579 A14 1.87920 0.00067 0.00000 0.00044 0.00041 1.87960 A15 2.00415 -0.00270 0.00000 -0.01395 -0.01397 1.99018 A16 1.86935 -0.00019 0.00000 0.00586 0.00585 1.87520 A17 1.90057 0.00083 0.00000 0.00410 0.00410 1.90467 A18 1.90388 0.00070 0.00000 0.00113 0.00109 1.90498 A19 1.94161 0.00048 0.00000 0.00014 0.00010 1.94171 A20 2.01968 -0.00170 0.00000 -0.01120 -0.01122 2.00846 A21 1.81159 0.00048 0.00000 0.00254 0.00255 1.81414 A22 1.93739 0.00034 0.00000 -0.00057 -0.00061 1.93678 A23 1.84070 0.00001 0.00000 0.00796 0.00795 1.84865 A24 1.89941 0.00055 0.00000 0.00339 0.00339 1.90280 A25 1.94016 -0.00080 0.00000 -0.00506 -0.00507 1.93509 A26 1.92513 -0.00076 0.00000 -0.00512 -0.00513 1.92000 A27 1.91752 -0.00039 0.00000 -0.00171 -0.00171 1.91581 A28 1.89514 0.00067 0.00000 0.00288 0.00286 1.89800 A29 1.89921 0.00073 0.00000 0.00539 0.00539 1.90460 A30 1.88557 0.00061 0.00000 0.00405 0.00405 1.88961 A31 1.87223 -0.00220 0.00000 -0.00868 -0.00868 1.86355 A32 1.73842 -0.00058 0.00000 -0.00355 -0.00355 1.73488 A33 1.95675 -0.00385 0.00000 -0.01518 -0.01518 1.94157 D1 -1.03671 0.00015 0.00000 0.00013 0.00013 -1.03658 D2 1.11677 -0.00013 0.00000 -0.00482 -0.00482 1.11195 D3 -3.12322 -0.00031 0.00000 -0.00779 -0.00779 -3.13101 D4 -3.13428 0.00031 0.00000 0.00273 0.00273 -3.13155 D5 -0.98080 0.00003 0.00000 -0.00222 -0.00222 -0.98302 D6 1.06240 -0.00015 0.00000 -0.00519 -0.00520 1.05720 D7 1.05026 0.00021 0.00000 0.00111 0.00111 1.05137 D8 -3.07944 -0.00007 0.00000 -0.00384 -0.00384 -3.08329 D9 -1.03624 -0.00025 0.00000 -0.00682 -0.00682 -1.04306 D10 1.00329 0.00030 0.00000 0.00170 0.00170 1.00498 D11 -1.01871 -0.00026 0.00000 -0.00736 -0.00735 -1.02607 D12 3.14037 0.00012 0.00000 0.00007 0.00006 3.14044 D13 -3.13327 0.00016 0.00000 -0.00084 -0.00083 -3.13410 D14 1.12792 -0.00040 0.00000 -0.00989 -0.00988 1.11803 D15 -0.99618 -0.00002 0.00000 -0.00246 -0.00247 -0.99865 D16 -1.11166 0.00023 0.00000 0.00238 0.00238 -1.10928 D17 -3.13365 -0.00033 0.00000 -0.00668 -0.00667 -3.14033 D18 1.02543 0.00005 0.00000 0.00076 0.00075 1.02618 D19 1.13201 0.00062 0.00000 0.01691 0.01691 1.14892 D20 -0.97444 0.00002 0.00000 0.01020 0.01019 -0.96425 D21 -3.02789 -0.00005 0.00000 0.01127 0.01127 -3.01662 D22 -1.15396 0.00014 0.00000 -0.01083 -0.01083 -1.16479 D23 1.07813 -0.00042 0.00000 -0.02122 -0.02121 1.05693 D24 -3.12545 -0.00033 0.00000 -0.02143 -0.02143 3.13631 D25 0.98396 -0.00005 0.00000 -0.01268 -0.01269 0.97127 D26 -3.06713 -0.00060 0.00000 -0.02307 -0.02307 -3.09019 D27 -0.98753 -0.00052 0.00000 -0.02328 -0.02328 -1.01081 D28 3.01860 0.00059 0.00000 -0.00275 -0.00276 3.01585 D29 -1.03249 0.00003 0.00000 -0.01314 -0.01314 -1.04562 D30 1.04712 0.00011 0.00000 -0.01335 -0.01335 1.03376 D31 0.90298 0.00003 0.00000 0.00032 0.00032 0.90330 D32 -1.20020 0.00022 0.00000 0.00344 0.00342 -1.19678 D33 3.00621 0.00017 0.00000 0.00267 0.00266 3.00887 D34 3.13717 -0.00045 0.00000 -0.00967 -0.00966 3.12751 D35 1.03399 -0.00027 0.00000 -0.00655 -0.00655 1.02743 D36 -1.04279 -0.00031 0.00000 -0.00732 -0.00731 -1.05010 D37 -1.12776 0.00008 0.00000 0.00164 0.00164 -1.12612 D38 3.05225 0.00026 0.00000 0.00475 0.00475 3.05699 D39 0.97547 0.00022 0.00000 0.00399 0.00399 0.97946 D40 2.85914 0.00086 0.00000 0.01801 0.01802 2.87715 D41 0.81586 0.00011 0.00000 0.01342 0.01343 0.82929 D42 -1.26388 -0.00058 0.00000 0.00803 0.00802 -1.25586 D43 2.24691 -0.00073 0.00000 -0.08513 -0.08513 2.16178 Item Value Threshold Converged? Maximum Force 0.021147 0.000450 NO RMS Force 0.003914 0.000300 NO Maximum Displacement 0.168312 0.001800 NO RMS Displacement 0.042760 0.001200 NO Predicted change in Energy=-1.884575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.149250 2.211031 0.987412 2 6 0 2.349954 1.455160 0.227706 3 1 0 2.348799 1.933278 -0.751923 4 1 0 3.336018 1.035208 0.411910 5 6 0 1.294742 0.369314 0.286228 6 1 0 1.295381 -0.098366 1.275082 7 6 0 -0.089551 0.901690 -0.046642 8 1 0 -0.070101 1.356458 -1.038290 9 1 0 -0.322944 1.691057 0.670912 10 6 0 -1.182382 -0.149231 -0.003103 11 1 0 -1.051352 -0.887282 -0.791547 12 6 0 -1.373862 -0.818345 1.337124 13 1 0 -1.490846 -0.077038 2.128310 14 1 0 -0.512139 -1.443914 1.567991 15 1 0 -2.257825 -1.452310 1.309013 16 8 0 1.530089 -0.648273 -0.685260 17 8 0 2.753654 -1.301383 -0.313213 18 1 0 2.435718 -2.207328 -0.251367 19 8 0 -2.400012 0.592847 -0.345130 20 8 0 -3.373014 -0.215525 -0.660274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090310 0.000000 3 H 1.772640 1.090079 0.000000 4 H 1.766970 1.087480 1.770773 0.000000 5 C 2.147968 1.515242 2.152853 2.150818 0.000000 6 H 2.478944 2.150015 3.057126 2.488826 1.093873 7 C 2.792109 2.516502 2.739917 3.458702 1.520031 8 H 3.123984 2.732975 2.503158 3.715901 2.142801 9 H 2.546034 2.719644 3.036666 3.726288 2.124122 10 C 4.201396 3.886482 4.167351 4.689463 2.547301 11 H 4.796675 4.253798 4.417936 4.938956 2.871374 12 C 4.659586 4.501826 5.078755 5.145352 3.104250 13 H 4.448281 4.551008 5.203843 5.242302 3.369273 14 H 4.558364 4.288656 4.997238 4.721322 2.862784 15 H 5.739843 5.554659 6.077059 6.187375 4.121302 16 O 3.369987 2.435183 2.709084 2.701716 1.426415 17 O 3.793941 2.837974 3.289287 2.514878 2.297604 18 H 4.597667 3.694683 4.171658 3.429944 2.868784 19 O 5.008989 4.861472 4.951105 5.802658 3.754969 20 O 6.252874 6.027608 6.112683 6.908329 4.798526 6 7 8 9 10 6 H 0.000000 7 C 2.159885 0.000000 8 H 3.054954 1.091127 0.000000 9 H 2.487173 1.091996 1.759903 0.000000 10 C 2.788486 1.516776 2.139131 2.139997 0.000000 11 H 3.224981 2.163415 2.461322 3.052408 1.087903 12 C 2.765335 2.553974 3.474501 2.800958 1.510161 13 H 2.914020 2.766216 3.755101 2.571802 2.154828 14 H 2.272317 2.878798 3.850997 3.266280 2.143307 15 H 3.802576 3.475705 4.264404 3.745890 2.139215 16 O 2.049495 2.330977 2.589243 3.278017 2.841105 17 O 2.469108 3.606717 3.945054 4.403255 4.112907 18 H 2.842207 4.010598 4.427070 4.863972 4.169898 19 O 4.093751 2.350044 2.547953 2.559808 1.466385 20 O 5.055021 3.522192 3.677399 3.835367 2.288042 11 12 13 14 15 11 H 0.000000 12 C 2.154067 0.000000 13 H 3.061897 1.090503 0.000000 14 H 2.483548 1.089588 1.772054 0.000000 15 H 2.487405 1.088160 1.775071 1.764811 0.000000 16 O 2.594660 3.542865 4.167558 3.143387 4.355673 17 O 3.857247 4.471390 5.047359 3.771558 5.269660 18 H 3.767489 4.354937 5.061512 3.547214 5.003417 19 O 2.051574 2.423722 2.719050 3.372312 2.634212 20 O 2.420455 2.889567 3.367186 3.828670 2.579026 16 17 18 19 20 16 O 0.000000 17 O 1.435996 0.000000 18 H 1.854476 0.962104 0.000000 19 O 4.135428 5.490847 5.588744 0.000000 20 O 4.922226 6.231821 6.154336 1.303654 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 2.152369 2.202923 0.995467 2 6 0 2.352080 1.451437 0.231163 3 1 0 2.350823 1.935393 -0.745595 4 1 0 3.337894 1.029596 0.412360 5 6 0 1.296016 0.366115 0.283737 6 1 0 1.296770 -0.107458 1.269783 7 6 0 -0.088011 0.901587 -0.045251 8 1 0 -0.068687 1.362248 -1.034177 9 1 0 -0.320404 1.686846 0.677118 10 6 0 -1.181672 -0.148691 -0.007432 11 1 0 -1.051636 -0.882130 -0.800332 12 6 0 -1.373025 -0.825636 1.328875 13 1 0 -1.489012 -0.088969 2.124529 14 1 0 -0.511695 -1.453268 1.555570 15 1 0 -2.257516 -1.458707 1.297427 16 8 0 1.530051 -0.645847 -0.693924 17 8 0 2.753272 -1.302155 -0.326398 18 1 0 2.434631 -2.208195 -0.269799 19 8 0 -2.398871 0.596399 -0.344410 20 8 0 -3.372685 -0.209291 -0.663881 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0691327 0.7752634 0.7155773 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 491.1443446577 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 491.1325887815 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002949 -0.001688 0.000643 Ang= -0.40 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) = -497.865248308 A.U. after 16 cycles NFock= 16 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 0.000108987 0.000054620 -0.000090396 2 6 0.000723369 0.000003223 0.000489328 3 1 0.000015140 0.000032048 0.000008754 4 1 0.000187997 0.000368103 0.000024854 5 6 -0.001636735 -0.000165328 -0.003141320 6 1 0.000201886 0.000222855 0.000215873 7 6 0.000668562 0.000309164 0.001191477 8 1 0.000257026 0.000149207 0.000035279 9 1 -0.000407090 0.000099810 -0.000236021 10 6 -0.002164286 0.003652793 -0.000488429 11 1 -0.000000957 0.000033997 -0.000184702 12 6 0.000060960 -0.000937568 0.000487051 13 1 0.000093741 -0.000020383 0.000128687 14 1 -0.000421985 -0.000119831 0.000142367 15 1 0.000114242 -0.000063293 0.000268841 16 8 0.005971573 0.000524346 0.003822192 17 8 -0.005663541 -0.001057283 -0.002979351 18 1 0.002231810 -0.000255439 0.000680260 19 8 -0.001591260 -0.006368059 -0.000932496 20 8 0.001250560 0.003537017 0.000557752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006368059 RMS 0.001789616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519066 RMS 0.001091675 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= -1.86D-03 DEPred=-1.88D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3681D-01 Trust test= 9.89D-01 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00373 0.00415 0.00476 0.00489 Eigenvalues --- 0.00618 0.01182 0.03430 0.03789 0.04224 Eigenvalues --- 0.04838 0.04973 0.05074 0.05664 0.05668 Eigenvalues --- 0.05721 0.05810 0.07468 0.07941 0.08515 Eigenvalues --- 0.12335 0.15667 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16145 0.16334 0.16802 Eigenvalues --- 0.19079 0.19518 0.22139 0.24009 0.25058 Eigenvalues --- 0.29221 0.29575 0.29992 0.31184 0.33844 Eigenvalues --- 0.33956 0.34046 0.34068 0.34091 0.34142 Eigenvalues --- 0.34231 0.34338 0.34400 0.34488 0.35448 Eigenvalues --- 0.37091 0.40585 0.52553 0.58875 RFO step: Lambda=-5.25932480D-04 EMin= 3.20840663D-03 Quartic linear search produced a step of -0.00739. Iteration 1 RMS(Cart)= 0.02135502 RMS(Int)= 0.00042555 Iteration 2 RMS(Cart)= 0.00044165 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 -0.00004 0.00009 -0.00186 -0.00177 2.05862 R2 2.05995 0.00000 0.00008 -0.00159 -0.00151 2.05844 R3 2.05504 0.00003 0.00008 -0.00153 -0.00144 2.05360 R4 2.86339 0.00103 0.00016 0.00034 0.00049 2.86389 R5 2.06712 0.00010 0.00007 -0.00100 -0.00094 2.06618 R6 2.87244 0.00183 0.00019 0.00252 0.00271 2.87515 R7 2.69553 -0.00006 0.00017 -0.00345 -0.00328 2.69225 R8 2.06193 0.00003 0.00008 -0.00144 -0.00136 2.06057 R9 2.06357 0.00000 0.00008 -0.00154 -0.00146 2.06212 R10 2.86629 0.00212 0.00018 0.00354 0.00373 2.87002 R11 2.05584 0.00011 0.00007 -0.00098 -0.00092 2.05492 R12 2.85379 0.00143 0.00016 0.00148 0.00164 2.85543 R13 2.77107 -0.00106 0.00021 -0.00711 -0.00690 2.76417 R14 2.06075 0.00007 0.00008 -0.00143 -0.00135 2.05940 R15 2.05902 -0.00023 0.00008 -0.00226 -0.00217 2.05685 R16 2.05632 -0.00006 0.00008 -0.00179 -0.00171 2.05461 R17 2.71364 -0.00292 0.00035 -0.01471 -0.01436 2.69928 R18 1.81811 -0.00045 0.00017 -0.00411 -0.00394 1.81417 R19 2.46355 -0.00326 0.00025 -0.01021 -0.00996 2.45359 A1 1.89855 -0.00009 -0.00002 -0.00103 -0.00104 1.89750 A2 1.89295 -0.00030 -0.00002 -0.00100 -0.00102 1.89192 A3 1.91952 0.00009 0.00003 -0.00025 -0.00022 1.91930 A4 1.89923 -0.00021 -0.00003 -0.00030 -0.00033 1.89891 A5 1.92654 -0.00008 0.00003 -0.00135 -0.00132 1.92521 A6 1.92642 0.00058 0.00001 0.00386 0.00386 1.93028 A7 1.91866 -0.00008 -0.00002 -0.00560 -0.00562 1.91304 A8 1.95494 -0.00011 0.00004 0.00059 0.00060 1.95554 A9 1.94983 -0.00036 -0.00002 0.00110 0.00105 1.95088 A10 1.92649 -0.00022 0.00002 -0.00364 -0.00363 1.92286 A11 1.88660 -0.00018 -0.00003 -0.00173 -0.00175 1.88485 A12 1.82448 0.00098 0.00001 0.00984 0.00984 1.83431 A13 1.90579 -0.00080 -0.00003 -0.00431 -0.00434 1.90146 A14 1.87960 -0.00018 0.00000 0.00238 0.00238 1.88198 A15 1.99018 0.00183 0.00010 0.00739 0.00749 1.99767 A16 1.87520 0.00018 -0.00004 -0.00252 -0.00256 1.87264 A17 1.90467 -0.00037 -0.00003 -0.00111 -0.00114 1.90354 A18 1.90498 -0.00073 -0.00001 -0.00234 -0.00237 1.90261 A19 1.94171 -0.00027 0.00000 -0.00354 -0.00354 1.93817 A20 2.00846 0.00007 0.00008 0.00083 0.00089 2.00935 A21 1.81414 0.00074 -0.00002 0.00822 0.00819 1.82233 A22 1.93678 0.00002 0.00000 -0.00332 -0.00332 1.93346 A23 1.84865 -0.00028 -0.00006 -0.00353 -0.00358 1.84507 A24 1.90280 -0.00028 -0.00003 0.00189 0.00184 1.90464 A25 1.93509 0.00001 0.00004 -0.00050 -0.00046 1.93463 A26 1.92000 0.00039 0.00004 0.00160 0.00163 1.92163 A27 1.91581 0.00032 0.00001 0.00161 0.00162 1.91744 A28 1.89800 -0.00019 -0.00002 -0.00060 -0.00062 1.89738 A29 1.90460 -0.00016 -0.00004 -0.00006 -0.00010 1.90450 A30 1.88961 -0.00039 -0.00003 -0.00212 -0.00215 1.88746 A31 1.86355 0.00552 0.00006 0.02058 0.02065 1.88419 A32 1.73488 0.00418 0.00003 0.02530 0.02532 1.76020 A33 1.94157 0.00477 0.00011 0.01667 0.01678 1.95836 D1 -1.03658 -0.00010 0.00000 -0.00387 -0.00387 -1.04045 D2 1.11195 -0.00052 0.00004 -0.01216 -0.01212 1.09983 D3 -3.13101 0.00041 0.00006 0.00134 0.00140 -3.12962 D4 -3.13155 0.00001 -0.00002 -0.00158 -0.00160 -3.13315 D5 -0.98302 -0.00041 0.00002 -0.00987 -0.00985 -0.99287 D6 1.05720 0.00052 0.00004 0.00363 0.00367 1.06087 D7 1.05137 -0.00005 -0.00001 -0.00283 -0.00284 1.04853 D8 -3.08329 -0.00046 0.00003 -0.01112 -0.01109 -3.09437 D9 -1.04306 0.00046 0.00005 0.00238 0.00243 -1.04063 D10 1.00498 -0.00008 -0.00001 -0.01169 -0.01170 0.99329 D11 -1.02607 0.00024 0.00005 -0.00774 -0.00767 -1.03374 D12 3.14044 0.00012 0.00000 -0.01123 -0.01124 3.12920 D13 -3.13410 -0.00041 0.00001 -0.02111 -0.02110 3.12798 D14 1.11803 -0.00009 0.00007 -0.01716 -0.01707 1.10096 D15 -0.99865 -0.00022 0.00002 -0.02065 -0.02064 -1.01929 D16 -1.10928 -0.00020 -0.00002 -0.01953 -0.01955 -1.12883 D17 -3.14033 0.00012 0.00005 -0.01557 -0.01552 3.12733 D18 1.02618 -0.00001 -0.00001 -0.01906 -0.01909 1.00709 D19 1.14892 -0.00020 -0.00012 0.00027 0.00013 1.14905 D20 -0.96425 0.00024 -0.00008 0.00769 0.00761 -0.95663 D21 -3.01662 0.00008 -0.00008 0.00771 0.00764 -3.00899 D22 -1.16479 0.00017 0.00008 -0.00493 -0.00485 -1.16965 D23 1.05693 0.00003 0.00016 -0.01197 -0.01182 1.04510 D24 3.13631 0.00022 0.00016 -0.00365 -0.00348 3.13282 D25 0.97127 0.00012 0.00009 -0.00622 -0.00613 0.96514 D26 -3.09019 -0.00003 0.00017 -0.01327 -0.01310 -3.10330 D27 -1.01081 0.00017 0.00017 -0.00495 -0.00477 -1.01558 D28 3.01585 -0.00029 0.00002 -0.01121 -0.01119 3.00466 D29 -1.04562 -0.00043 0.00010 -0.01825 -0.01816 -1.06378 D30 1.03376 -0.00024 0.00010 -0.00993 -0.00982 1.02394 D31 0.90330 0.00030 0.00000 -0.00578 -0.00578 0.89752 D32 -1.19678 0.00027 -0.00003 -0.00575 -0.00577 -1.20255 D33 3.00887 0.00032 -0.00002 -0.00512 -0.00514 3.00374 D34 3.12751 0.00001 0.00007 -0.01292 -0.01285 3.11466 D35 1.02743 -0.00002 0.00005 -0.01289 -0.01284 1.01459 D36 -1.05010 0.00003 0.00005 -0.01226 -0.01221 -1.06231 D37 -1.12612 -0.00049 -0.00001 -0.01799 -0.01800 -1.14412 D38 3.05699 -0.00052 -0.00004 -0.01796 -0.01799 3.03900 D39 0.97946 -0.00047 -0.00003 -0.01733 -0.01736 0.96210 D40 2.87715 -0.00010 -0.00013 0.00738 0.00723 2.88438 D41 0.82929 -0.00001 -0.00010 0.00917 0.00907 0.83836 D42 -1.25586 0.00027 -0.00006 0.01407 0.01402 -1.24184 D43 2.16178 -0.00024 0.00063 -0.05656 -0.05594 2.10584 Item Value Threshold Converged? Maximum Force 0.005519 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.118458 0.001800 NO RMS Displacement 0.021290 0.001200 NO Predicted change in Energy=-2.655639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.149582 2.224449 0.966835 2 6 0 2.353024 1.461002 0.216838 3 1 0 2.351534 1.928372 -0.767080 4 1 0 3.340055 1.047935 0.406833 5 6 0 1.298385 0.374780 0.284739 6 1 0 1.303927 -0.080418 1.278841 7 6 0 -0.089705 0.905399 -0.041601 8 1 0 -0.069217 1.366510 -1.029497 9 1 0 -0.324846 1.691046 0.678288 10 6 0 -1.188010 -0.142964 -0.006162 11 1 0 -1.060005 -0.869870 -0.804722 12 6 0 -1.371649 -0.835110 1.324409 13 1 0 -1.472877 -0.107470 2.129350 14 1 0 -0.515212 -1.472721 1.535745 15 1 0 -2.260535 -1.460560 1.295857 16 8 0 1.536764 -0.653889 -0.671672 17 8 0 2.750018 -1.316656 -0.312406 18 1 0 2.435352 -2.215163 -0.188682 19 8 0 -2.407100 0.595695 -0.334480 20 8 0 -3.389908 -0.193317 -0.646494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089374 0.000000 3 H 1.770566 1.089280 0.000000 4 H 1.764940 1.086716 1.769297 0.000000 5 C 2.147339 1.515504 2.151532 2.153244 0.000000 6 H 2.474852 2.145793 3.052623 2.485839 1.093378 7 C 2.787695 2.518414 2.744529 3.461888 1.521463 8 H 3.105555 2.725717 2.498917 3.713175 2.140346 9 H 2.547660 2.727058 3.050970 3.730788 2.126574 10 C 4.206054 3.893759 4.171067 4.700232 2.556334 11 H 4.797360 4.257383 4.412501 4.950390 2.880639 12 C 4.678443 4.513539 5.086575 5.156352 3.110278 13 H 4.462230 4.555802 5.211533 5.240835 3.363786 14 H 4.592804 4.309643 5.008859 4.742493 2.875311 15 H 5.756447 5.566393 6.083728 6.200768 4.129981 16 O 3.368245 2.434850 2.709432 2.703930 1.424677 17 O 3.812664 2.855361 3.300867 2.541012 2.307548 18 H 4.596416 3.699380 4.184549 3.438159 2.867861 19 O 5.010949 4.869445 4.960622 5.812388 3.763357 20 O 6.255748 6.038492 6.122113 6.924061 4.813525 6 7 8 9 10 6 H 0.000000 7 C 2.158151 0.000000 8 H 3.050828 1.090404 0.000000 9 H 2.480252 1.091225 1.757043 0.000000 10 C 2.804442 1.518748 2.139492 2.139420 0.000000 11 H 3.248483 2.162270 2.456335 3.049273 1.087417 12 C 2.780350 2.557095 3.476253 2.809757 1.511029 13 H 2.904263 2.766243 3.757819 2.580352 2.154721 14 H 2.305163 2.885227 3.852352 3.283427 2.144385 15 H 3.822365 3.478370 4.266319 3.749788 2.140473 16 O 2.046358 2.339609 2.605614 3.284312 2.851024 17 O 2.480228 3.615922 3.957485 4.413903 4.120608 18 H 2.826815 4.016896 4.450643 4.860947 4.178047 19 O 4.102640 2.356271 2.557910 2.561499 1.462734 20 O 5.074618 3.530498 3.688732 3.834121 2.293669 11 12 13 14 15 11 H 0.000000 12 C 2.152098 0.000000 13 H 3.059493 1.089788 0.000000 14 H 2.477501 1.088437 1.770142 0.000000 15 H 2.490506 1.087254 1.773688 1.761773 0.000000 16 O 2.609129 3.532145 4.147558 3.123104 4.352168 17 O 3.867592 4.460851 5.025650 3.755229 5.264300 18 H 3.795634 4.322875 5.008982 3.497241 4.982433 19 O 2.045403 2.423071 2.727210 3.369766 2.628244 20 O 2.431298 2.893048 3.374565 3.829219 2.579558 16 17 18 19 20 16 O 0.000000 17 O 1.428397 0.000000 18 H 1.865025 0.960019 0.000000 19 O 4.150810 5.500313 5.601029 0.000000 20 O 4.948218 6.250776 6.183131 1.298385 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 2.147977 2.208799 1.002621 2 6 0 2.352900 1.460004 0.238390 3 1 0 2.350605 1.945831 -0.736545 4 1 0 3.340689 1.045277 0.420671 5 6 0 1.300291 0.370726 0.285695 6 1 0 1.306614 -0.103116 1.271042 7 6 0 -0.088767 0.904804 -0.030734 8 1 0 -0.069071 1.384490 -1.009762 9 1 0 -0.325428 1.676303 0.703809 10 6 0 -1.185110 -0.146092 -0.015176 11 1 0 -1.055688 -0.857578 -0.827280 12 6 0 -1.367548 -0.863534 1.302094 13 1 0 -1.470195 -0.151384 2.120596 14 1 0 -0.509934 -1.503413 1.501467 15 1 0 -2.255260 -1.489997 1.261666 16 8 0 1.540662 -0.639288 -0.689907 17 8 0 2.755130 -1.306439 -0.343067 18 1 0 2.442137 -2.207705 -0.236333 19 8 0 -2.405557 0.596342 -0.329644 20 8 0 -3.386865 -0.188485 -0.656577 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0665983 0.7734075 0.7112971 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 490.8487000343 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 = 490.8369308448 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006918 -0.000382 -0.000348 Ang= -0.79 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) = -497.865496128 A.U. after 15 cycles NFock= 15 Conv=0.80D-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 -0.000022748 0.000501056 0.000355957 2 6 -0.000061912 0.000223503 -0.000019846 3 1 0.000128987 0.000326343 -0.000530757 4 1 0.000469066 -0.000267881 0.000078895 5 6 -0.000026932 -0.000873273 0.000351582 6 1 -0.000072165 -0.000177922 0.000875804 7 6 -0.000015372 -0.000253696 -0.000322218 8 1 -0.000105605 0.000357925 -0.000572477 9 1 0.000054995 0.000353405 0.000327947 10 6 -0.000765379 -0.000020973 -0.000551358 11 1 0.000384009 -0.000575686 -0.000452775 12 6 0.000189292 -0.000102622 0.000261783 13 1 -0.000047327 0.000287711 0.000556836 14 1 0.000420646 -0.000331880 0.000117519 15 1 -0.000468665 -0.000281128 0.000030192 16 8 0.000787761 -0.000869649 -0.000389597 17 8 -0.000336456 0.002627784 -0.000648945 18 1 -0.000899722 -0.001480015 0.000433925 19 8 0.000681331 0.001077782 0.000186114 20 8 -0.000293806 -0.000520783 -0.000088581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627784 RMS 0.000585433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735674 RMS 0.000399443 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= -2.48D-04 DEPred=-2.66D-04 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 7.3462D-01 3.1599D-01 Trust test= 9.33D-01 RLast= 1.05D-01 DXMaxT set to 4.37D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00366 0.00413 0.00433 0.00481 Eigenvalues --- 0.00618 0.01188 0.03396 0.03775 0.04251 Eigenvalues --- 0.04820 0.04934 0.05176 0.05654 0.05662 Eigenvalues --- 0.05724 0.05795 0.07447 0.07937 0.08592 Eigenvalues --- 0.12430 0.15888 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16136 0.16503 0.17315 Eigenvalues --- 0.19199 0.19650 0.22207 0.24949 0.25089 Eigenvalues --- 0.29273 0.29605 0.29889 0.30452 0.33887 Eigenvalues --- 0.33958 0.34050 0.34068 0.34112 0.34173 Eigenvalues --- 0.34294 0.34389 0.34461 0.34702 0.36224 Eigenvalues --- 0.37535 0.40510 0.54150 0.59904 RFO step: Lambda=-9.68649483D-05 EMin= 3.17585152D-03 Quartic linear search produced a step of -0.04871. Iteration 1 RMS(Cart)= 0.02173742 RMS(Int)= 0.00108054 Iteration 2 RMS(Cart)= 0.00104126 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 0.00060 0.00009 0.00117 0.00126 2.05988 R2 2.05844 0.00062 0.00007 0.00128 0.00135 2.05979 R3 2.05360 0.00054 0.00007 0.00107 0.00114 2.05474 R4 2.86389 0.00092 -0.00002 0.00286 0.00283 2.86672 R5 2.06618 0.00087 0.00005 0.00214 0.00219 2.06837 R6 2.87515 0.00008 -0.00013 0.00063 0.00050 2.87565 R7 2.69225 0.00013 0.00016 -0.00062 -0.00046 2.69179 R8 2.06057 0.00067 0.00007 0.00146 0.00152 2.06209 R9 2.06212 0.00046 0.00007 0.00086 0.00093 2.06305 R10 2.87002 0.00025 -0.00018 0.00143 0.00125 2.87127 R11 2.05492 0.00076 0.00004 0.00181 0.00185 2.05677 R12 2.85543 0.00103 -0.00008 0.00340 0.00332 2.85875 R13 2.76417 -0.00006 0.00034 -0.00195 -0.00162 2.76255 R14 2.05940 0.00061 0.00007 0.00128 0.00135 2.06075 R15 2.05685 0.00055 0.00011 0.00093 0.00104 2.05789 R16 2.05461 0.00055 0.00008 0.00102 0.00110 2.05572 R17 2.69928 -0.00164 0.00070 -0.00781 -0.00711 2.69217 R18 1.81417 0.00174 0.00019 0.00205 0.00224 1.81641 R19 2.45359 0.00056 0.00048 -0.00166 -0.00117 2.45242 A1 1.89750 -0.00014 0.00005 -0.00062 -0.00057 1.89694 A2 1.89192 -0.00002 0.00005 -0.00039 -0.00034 1.89159 A3 1.91930 0.00018 0.00001 0.00118 0.00119 1.92049 A4 1.89891 -0.00005 0.00002 -0.00070 -0.00069 1.89822 A5 1.92521 0.00019 0.00006 0.00085 0.00091 1.92613 A6 1.93028 -0.00017 -0.00019 -0.00037 -0.00055 1.92973 A7 1.91304 -0.00008 0.00027 -0.00085 -0.00058 1.91246 A8 1.95554 0.00010 -0.00003 -0.00038 -0.00041 1.95513 A9 1.95088 0.00010 -0.00005 0.00019 0.00014 1.95102 A10 1.92286 0.00003 0.00018 -0.00056 -0.00038 1.92248 A11 1.88485 0.00019 0.00009 0.00243 0.00251 1.88736 A12 1.83431 -0.00035 -0.00048 -0.00071 -0.00119 1.83313 A13 1.90146 0.00025 0.00021 0.00132 0.00154 1.90299 A14 1.88198 -0.00010 -0.00012 -0.00139 -0.00150 1.88048 A15 1.99767 -0.00029 -0.00036 0.00028 -0.00008 1.99759 A16 1.87264 -0.00007 0.00012 -0.00076 -0.00064 1.87200 A17 1.90354 0.00001 0.00006 0.00040 0.00045 1.90399 A18 1.90261 0.00021 0.00012 0.00005 0.00017 1.90277 A19 1.93817 0.00005 0.00017 -0.00126 -0.00109 1.93709 A20 2.00935 0.00002 -0.00004 -0.00079 -0.00084 2.00851 A21 1.82233 -0.00045 -0.00040 -0.00125 -0.00164 1.82069 A22 1.93346 -0.00012 0.00016 -0.00098 -0.00083 1.93263 A23 1.84507 0.00019 0.00017 0.00269 0.00287 1.84793 A24 1.90464 0.00032 -0.00009 0.00204 0.00195 1.90659 A25 1.93463 0.00022 0.00002 0.00125 0.00127 1.93590 A26 1.92163 -0.00002 -0.00008 0.00016 0.00008 1.92172 A27 1.91744 0.00000 -0.00008 0.00029 0.00021 1.91764 A28 1.89738 -0.00010 0.00003 -0.00060 -0.00057 1.89682 A29 1.90450 -0.00011 0.00000 -0.00052 -0.00052 1.90399 A30 1.88746 -0.00001 0.00010 -0.00064 -0.00054 1.88693 A31 1.88419 -0.00090 -0.00101 0.00113 0.00013 1.88432 A32 1.76020 -0.00055 -0.00123 0.00240 0.00117 1.76137 A33 1.95836 -0.00055 -0.00082 0.00153 0.00071 1.95906 D1 -1.04045 0.00008 0.00019 -0.00125 -0.00106 -1.04151 D2 1.09983 0.00014 0.00059 -0.00282 -0.00223 1.09760 D3 -3.12962 -0.00017 -0.00007 -0.00384 -0.00391 -3.13353 D4 -3.13315 0.00002 0.00008 -0.00177 -0.00169 -3.13484 D5 -0.99287 0.00007 0.00048 -0.00334 -0.00287 -0.99573 D6 1.06087 -0.00023 -0.00018 -0.00436 -0.00454 1.05633 D7 1.04853 0.00007 0.00014 -0.00121 -0.00107 1.04747 D8 -3.09437 0.00012 0.00054 -0.00278 -0.00224 -3.09661 D9 -1.04063 -0.00018 -0.00012 -0.00380 -0.00392 -1.04455 D10 0.99329 -0.00002 0.00057 -0.00633 -0.00576 0.98752 D11 -1.03374 -0.00002 0.00037 -0.00538 -0.00500 -1.03874 D12 3.12920 -0.00002 0.00055 -0.00462 -0.00407 3.12514 D13 3.12798 -0.00003 0.00103 -0.00808 -0.00706 3.12093 D14 1.10096 -0.00003 0.00083 -0.00713 -0.00630 1.09466 D15 -1.01929 -0.00003 0.00101 -0.00637 -0.00536 -1.02465 D16 -1.12883 0.00002 0.00095 -0.00590 -0.00495 -1.13377 D17 3.12733 0.00002 0.00076 -0.00495 -0.00419 3.12314 D18 1.00709 0.00002 0.00093 -0.00418 -0.00325 1.00384 D19 1.14905 -0.00004 -0.00001 -0.00432 -0.00433 1.14472 D20 -0.95663 -0.00012 -0.00037 -0.00498 -0.00535 -0.96198 D21 -3.00899 -0.00007 -0.00037 -0.00513 -0.00550 -3.01449 D22 -1.16965 -0.00009 0.00024 -0.00870 -0.00846 -1.17811 D23 1.04510 -0.00020 0.00058 -0.01182 -0.01125 1.03386 D24 3.13282 -0.00010 0.00017 -0.01060 -0.01043 3.12240 D25 0.96514 0.00004 0.00030 -0.00648 -0.00618 0.95896 D26 -3.10330 -0.00007 0.00064 -0.00960 -0.00896 -3.11226 D27 -1.01558 0.00004 0.00023 -0.00838 -0.00815 -1.02372 D28 3.00466 0.00008 0.00054 -0.00714 -0.00659 2.99807 D29 -1.06378 -0.00002 0.00088 -0.01026 -0.00938 -1.07316 D30 1.02394 0.00008 0.00048 -0.00904 -0.00856 1.01538 D31 0.89752 -0.00012 0.00028 -0.00530 -0.00502 0.89250 D32 -1.20255 -0.00014 0.00028 -0.00547 -0.00519 -1.20774 D33 3.00374 -0.00011 0.00025 -0.00496 -0.00471 2.99903 D34 3.11466 -0.00014 0.00063 -0.00855 -0.00793 3.10673 D35 1.01459 -0.00015 0.00063 -0.00872 -0.00810 1.00649 D36 -1.06231 -0.00013 0.00059 -0.00821 -0.00762 -1.06992 D37 -1.14412 0.00021 0.00088 -0.00465 -0.00377 -1.14789 D38 3.03900 0.00020 0.00088 -0.00482 -0.00394 3.03506 D39 0.96210 0.00022 0.00085 -0.00430 -0.00346 0.95864 D40 2.88438 0.00001 -0.00035 0.00363 0.00328 2.88766 D41 0.83836 0.00007 -0.00044 0.00444 0.00400 0.84236 D42 -1.24184 -0.00006 -0.00068 0.00305 0.00236 -1.23948 D43 2.10584 -0.00051 0.00272 -0.11078 -0.10806 1.99778 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.164469 0.001800 NO RMS Displacement 0.021881 0.001200 NO Predicted change in Energy=-5.014434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.152902 2.225983 0.959601 2 6 0 2.354493 1.459662 0.211071 3 1 0 2.354913 1.925558 -0.774336 4 1 0 3.341255 1.044886 0.402185 5 6 0 1.297358 0.373906 0.281061 6 1 0 1.303384 -0.080158 1.276952 7 6 0 -0.090456 0.907039 -0.043593 8 1 0 -0.070691 1.373684 -1.029793 9 1 0 -0.323907 1.689961 0.680551 10 6 0 -1.190161 -0.140928 -0.011646 11 1 0 -1.066521 -0.860454 -0.818863 12 6 0 -1.363563 -0.848233 1.314316 13 1 0 -1.452517 -0.129984 2.130036 14 1 0 -0.508046 -1.493202 1.509250 15 1 0 -2.256310 -1.469290 1.288174 16 8 0 1.531413 -0.654330 -0.676519 17 8 0 2.744399 -1.313867 -0.325425 18 1 0 2.417324 -2.189572 -0.101649 19 8 0 -2.408731 0.604155 -0.323139 20 8 0 -3.396961 -0.177766 -0.633296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090039 0.000000 3 H 1.771327 1.089994 0.000000 4 H 1.765753 1.087319 1.769931 0.000000 5 C 2.150014 1.517003 2.154045 2.154623 0.000000 6 H 2.478039 2.147552 3.055552 2.486737 1.094536 7 C 2.789025 2.519527 2.747943 3.463287 1.521729 8 H 3.102977 2.725555 2.500675 3.714841 2.142301 9 H 2.549464 2.728969 3.057495 3.731892 2.126051 10 C 4.209709 3.895646 4.173680 4.702248 2.557045 11 H 4.801428 4.259934 4.412489 4.954772 2.884684 12 C 4.684245 4.513033 5.087578 5.152786 3.105115 13 H 4.463131 4.550025 5.211252 5.229344 3.351779 14 H 4.605985 4.312633 5.009912 4.741793 2.872982 15 H 5.762304 5.567622 6.086240 6.199902 4.127978 16 O 3.370362 2.436029 2.709898 2.706745 1.424434 17 O 3.812047 2.851722 3.293494 2.539562 2.304416 18 H 4.548988 3.663147 4.170216 3.401355 2.823510 19 O 5.008417 4.868837 4.964070 5.812287 3.762070 20 O 6.254303 6.039317 6.126004 6.926085 4.814252 6 7 8 9 10 6 H 0.000000 7 C 2.158978 0.000000 8 H 3.053328 1.091210 0.000000 9 H 2.477316 1.091719 1.757676 0.000000 10 C 2.807480 1.519410 2.141001 2.140487 0.000000 11 H 3.258490 2.162818 2.455106 3.050301 1.088396 12 C 2.775598 2.558457 3.478977 2.815133 1.512787 13 H 2.885347 2.766819 3.762310 2.585917 2.157719 14 H 2.309098 2.889093 3.854485 3.294416 2.146404 15 H 3.821156 3.480153 4.269942 3.752900 2.142604 16 O 2.048834 2.338574 2.608521 3.283223 2.848263 17 O 2.483178 3.612237 3.955224 4.410155 4.117645 18 H 2.755182 3.985138 4.443924 4.814245 4.149577 19 O 4.099802 2.354631 2.560853 2.555947 1.461879 20 O 5.074625 3.529523 3.691650 3.828611 2.292984 11 12 13 14 15 11 H 0.000000 12 C 2.153796 0.000000 13 H 3.062447 1.090501 0.000000 14 H 2.476363 1.088987 1.770809 0.000000 15 H 2.495172 1.087838 1.774417 1.762348 0.000000 16 O 2.609982 3.518794 4.129834 3.104946 4.344079 17 O 3.869389 4.447574 5.004495 3.738528 5.256895 18 H 3.797120 4.254322 4.919145 3.411410 4.928820 19 O 2.047523 2.425503 2.733381 3.371818 2.630349 20 O 2.435457 2.894378 3.379223 3.829713 2.580923 16 17 18 19 20 16 O 0.000000 17 O 1.424637 0.000000 18 H 1.863406 0.961203 0.000000 19 O 4.151313 5.498505 5.580750 0.000000 20 O 4.951551 6.253144 6.175429 1.297766 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 2.148849 2.202284 1.019117 2 6 0 2.353998 1.457321 0.250268 3 1 0 2.354807 1.950018 -0.722015 4 1 0 3.341623 1.040296 0.431786 5 6 0 1.299907 0.367034 0.288558 6 1 0 1.305490 -0.114103 1.271658 7 6 0 -0.088876 0.904880 -0.023952 8 1 0 -0.068722 1.398401 -0.996973 9 1 0 -0.325889 1.667014 0.720915 10 6 0 -1.185579 -0.146713 -0.022736 11 1 0 -1.058413 -0.843516 -0.849114 12 6 0 -1.359271 -0.890544 1.283048 13 1 0 -1.451763 -0.195152 2.117953 14 1 0 -0.502227 -1.538156 1.461840 15 1 0 -2.250158 -1.513206 1.238263 16 8 0 1.538653 -0.633929 -0.696370 17 8 0 2.752930 -1.299355 -0.361213 18 1 0 2.428010 -2.181789 -0.162095 19 8 0 -2.405760 0.603126 -0.315976 20 8 0 -3.391157 -0.172837 -0.649247 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0758137 0.7743065 0.7113085 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 491.0150328554 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 491.0032214073 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005953 -0.000464 0.000065 Ang= -0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865547592 A.U. after 15 cycles NFock= 15 Conv=0.49D-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 -0.000052067 0.000118884 0.000090289 2 6 -0.000072296 0.000059965 0.000054791 3 1 -0.000017586 0.000035131 -0.000127706 4 1 0.000074605 -0.000128742 0.000001311 5 6 -0.000244473 0.000524068 0.000110012 6 1 -0.000090733 -0.000034501 0.000247608 7 6 -0.000027018 0.000107985 -0.000037971 8 1 -0.000015120 0.000023303 -0.000095478 9 1 -0.000066756 0.000114218 0.000114317 10 6 0.000001948 -0.000412463 -0.000118047 11 1 0.000043067 -0.000127393 -0.000029616 12 6 -0.000001572 0.000136908 0.000000522 13 1 -0.000006234 0.000068085 0.000120756 14 1 0.000141683 -0.000102992 -0.000037631 15 1 -0.000162699 -0.000050989 -0.000037960 16 8 0.000230055 -0.000106723 -0.000134132 17 8 0.000117300 0.000301735 -0.000472467 18 1 0.000027648 -0.000846972 0.000254888 19 8 0.000941392 0.001260196 0.000349463 20 8 -0.000821145 -0.000939701 -0.000252950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260196 RMS 0.000323088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251765 RMS 0.000233256 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= -5.15D-05 DEPred=-5.01D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 7.3462D-01 3.4526D-01 Trust test= 1.03D+00 RLast= 1.15D-01 DXMaxT set to 4.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00310 0.00351 0.00411 0.00424 0.00495 Eigenvalues --- 0.00618 0.01180 0.03392 0.03811 0.04244 Eigenvalues --- 0.04819 0.04939 0.05114 0.05650 0.05653 Eigenvalues --- 0.05713 0.05792 0.07447 0.07928 0.08596 Eigenvalues --- 0.12411 0.15372 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16092 0.16131 0.16486 0.17292 Eigenvalues --- 0.19202 0.19640 0.22152 0.23791 0.26615 Eigenvalues --- 0.29276 0.29798 0.30162 0.32126 0.33869 Eigenvalues --- 0.33943 0.34051 0.34067 0.34111 0.34183 Eigenvalues --- 0.34258 0.34363 0.34440 0.34629 0.35384 Eigenvalues --- 0.38050 0.42858 0.52491 0.61596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.39068596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03378 -0.03378 Iteration 1 RMS(Cart)= 0.00509859 RMS(Int)= 0.00003780 Iteration 2 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05988 0.00016 0.00004 0.00052 0.00056 2.06043 R2 2.05979 0.00013 0.00005 0.00045 0.00050 2.06029 R3 2.05474 0.00012 0.00004 0.00039 0.00043 2.05516 R4 2.86672 0.00001 0.00010 0.00023 0.00032 2.86704 R5 2.06837 0.00024 0.00007 0.00090 0.00097 2.06935 R6 2.87565 0.00001 0.00002 -0.00007 -0.00005 2.87560 R7 2.69179 0.00077 -0.00002 0.00172 0.00170 2.69349 R8 2.06209 0.00010 0.00005 0.00038 0.00043 2.06252 R9 2.06305 0.00017 0.00003 0.00054 0.00057 2.06362 R10 2.87127 0.00002 0.00004 0.00006 0.00011 2.87137 R11 2.05677 0.00011 0.00006 0.00047 0.00053 2.05730 R12 2.85875 0.00002 0.00011 0.00030 0.00041 2.85916 R13 2.76255 0.00004 -0.00005 -0.00028 -0.00034 2.76221 R14 2.06075 0.00013 0.00005 0.00047 0.00051 2.06126 R15 2.05789 0.00017 0.00004 0.00052 0.00056 2.05844 R16 2.05572 0.00016 0.00004 0.00052 0.00056 2.05628 R17 2.69217 0.00032 -0.00024 -0.00032 -0.00056 2.69161 R18 1.81641 0.00082 0.00008 0.00166 0.00173 1.81814 R19 2.45242 0.00125 -0.00004 0.00164 0.00160 2.45402 A1 1.89694 0.00001 -0.00002 0.00009 0.00007 1.89701 A2 1.89159 0.00007 -0.00001 0.00052 0.00051 1.89209 A3 1.92049 0.00002 0.00004 0.00033 0.00037 1.92086 A4 1.89822 0.00005 -0.00002 0.00007 0.00005 1.89827 A5 1.92613 -0.00002 0.00003 -0.00015 -0.00012 1.92601 A6 1.92973 -0.00012 -0.00002 -0.00083 -0.00085 1.92888 A7 1.91246 0.00001 -0.00002 0.00011 0.00009 1.91256 A8 1.95513 -0.00004 -0.00001 -0.00055 -0.00056 1.95456 A9 1.95102 0.00006 0.00000 0.00050 0.00051 1.95153 A10 1.92248 -0.00002 -0.00001 -0.00070 -0.00071 1.92177 A11 1.88736 0.00003 0.00008 0.00113 0.00122 1.88858 A12 1.83313 -0.00004 -0.00004 -0.00047 -0.00051 1.83262 A13 1.90299 0.00005 0.00005 0.00052 0.00057 1.90356 A14 1.88048 0.00004 -0.00005 0.00007 0.00002 1.88050 A15 1.99759 -0.00011 0.00000 -0.00063 -0.00064 1.99695 A16 1.87200 -0.00001 -0.00002 0.00017 0.00015 1.87215 A17 1.90399 0.00001 0.00002 -0.00001 0.00000 1.90399 A18 1.90277 0.00002 0.00001 -0.00007 -0.00006 1.90271 A19 1.93709 0.00005 -0.00004 0.00070 0.00066 1.93774 A20 2.00851 0.00007 -0.00003 -0.00017 -0.00020 2.00831 A21 1.82069 -0.00016 -0.00006 -0.00155 -0.00161 1.81908 A22 1.93263 -0.00007 -0.00003 -0.00023 -0.00025 1.93238 A23 1.84793 0.00008 0.00010 0.00140 0.00150 1.84943 A24 1.90659 0.00003 0.00007 -0.00009 -0.00002 1.90656 A25 1.93590 0.00007 0.00004 0.00065 0.00069 1.93659 A26 1.92172 -0.00009 0.00000 -0.00056 -0.00056 1.92116 A27 1.91764 -0.00007 0.00001 -0.00051 -0.00050 1.91714 A28 1.89682 0.00002 -0.00002 0.00024 0.00022 1.89704 A29 1.90399 0.00000 -0.00002 0.00001 0.00000 1.90398 A30 1.88693 0.00006 -0.00002 0.00017 0.00015 1.88708 A31 1.88432 0.00107 0.00000 0.00436 0.00436 1.88869 A32 1.76137 0.00060 0.00004 0.00399 0.00403 1.76540 A33 1.95906 -0.00057 0.00002 -0.00221 -0.00219 1.95687 D1 -1.04151 0.00004 -0.00004 0.00037 0.00034 -1.04117 D2 1.09760 0.00000 -0.00008 -0.00082 -0.00089 1.09671 D3 -3.13353 -0.00004 -0.00013 -0.00144 -0.00158 -3.13510 D4 -3.13484 0.00003 -0.00006 0.00014 0.00009 -3.13475 D5 -0.99573 -0.00001 -0.00010 -0.00104 -0.00114 -0.99687 D6 1.05633 -0.00006 -0.00015 -0.00167 -0.00182 1.05450 D7 1.04747 0.00006 -0.00004 0.00069 0.00066 1.04812 D8 -3.09661 0.00001 -0.00008 -0.00049 -0.00057 -3.09718 D9 -1.04455 -0.00003 -0.00013 -0.00112 -0.00125 -1.04581 D10 0.98752 0.00003 -0.00019 -0.00172 -0.00191 0.98561 D11 -1.03874 -0.00001 -0.00017 -0.00223 -0.00240 -1.04114 D12 3.12514 0.00001 -0.00014 -0.00178 -0.00192 3.12322 D13 3.12093 0.00001 -0.00024 -0.00245 -0.00269 3.11824 D14 1.09466 -0.00003 -0.00021 -0.00296 -0.00317 1.09149 D15 -1.02465 -0.00001 -0.00018 -0.00251 -0.00269 -1.02734 D16 -1.13377 0.00001 -0.00017 -0.00172 -0.00188 -1.13566 D17 3.12314 -0.00003 -0.00014 -0.00223 -0.00237 3.12077 D18 1.00384 -0.00001 -0.00011 -0.00178 -0.00189 1.00195 D19 1.14472 0.00000 -0.00015 -0.00324 -0.00339 1.14133 D20 -0.96198 -0.00008 -0.00018 -0.00444 -0.00462 -0.96660 D21 -3.01449 -0.00005 -0.00019 -0.00393 -0.00411 -3.01860 D22 -1.17811 0.00000 -0.00029 -0.00396 -0.00425 -1.18236 D23 1.03386 0.00000 -0.00038 -0.00381 -0.00419 1.02967 D24 3.12240 -0.00003 -0.00035 -0.00508 -0.00543 3.11696 D25 0.95896 0.00000 -0.00021 -0.00374 -0.00395 0.95501 D26 -3.11226 0.00000 -0.00030 -0.00359 -0.00389 -3.11615 D27 -1.02372 -0.00003 -0.00028 -0.00486 -0.00513 -1.02885 D28 2.99807 0.00000 -0.00022 -0.00358 -0.00380 2.99426 D29 -1.07316 0.00001 -0.00032 -0.00343 -0.00374 -1.07690 D30 1.01538 -0.00003 -0.00029 -0.00469 -0.00498 1.01040 D31 0.89250 -0.00008 -0.00017 -0.00484 -0.00501 0.88749 D32 -1.20774 -0.00010 -0.00018 -0.00519 -0.00537 -1.21311 D33 2.99903 -0.00008 -0.00016 -0.00474 -0.00490 2.99413 D34 3.10673 -0.00001 -0.00027 -0.00422 -0.00449 3.10225 D35 1.00649 -0.00003 -0.00027 -0.00457 -0.00484 1.00165 D36 -1.06992 -0.00001 -0.00026 -0.00412 -0.00438 -1.07430 D37 -1.14789 0.00006 -0.00013 -0.00270 -0.00282 -1.15071 D38 3.03506 0.00004 -0.00013 -0.00305 -0.00318 3.03188 D39 0.95864 0.00006 -0.00012 -0.00260 -0.00272 0.95593 D40 2.88766 0.00002 0.00011 0.00313 0.00324 2.89090 D41 0.84236 -0.00001 0.00014 0.00244 0.00258 0.84494 D42 -1.23948 0.00002 0.00008 0.00197 0.00205 -1.23743 D43 1.99778 0.00001 -0.00365 -0.01320 -0.01685 1.98093 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.027102 0.001800 NO RMS Displacement 0.005100 0.001200 NO Predicted change in Energy=-8.551589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.151583 2.229082 0.956770 2 6 0 2.353773 1.460232 0.210567 3 1 0 2.355586 1.923229 -0.776495 4 1 0 3.340109 1.044894 0.403936 5 6 0 1.296301 0.374677 0.282254 6 1 0 1.300692 -0.076636 1.279968 7 6 0 -0.090865 0.908092 -0.044567 8 1 0 -0.070154 1.374616 -1.031057 9 1 0 -0.325408 1.691212 0.679463 10 6 0 -1.190312 -0.140256 -0.013592 11 1 0 -1.068369 -0.858164 -0.822887 12 6 0 -1.361252 -0.850969 1.311114 13 1 0 -1.444036 -0.135229 2.130045 14 1 0 -0.507294 -1.500296 1.499965 15 1 0 -2.256918 -1.468381 1.286175 16 8 0 1.529866 -0.656234 -0.673912 17 8 0 2.743979 -1.316417 -0.329189 18 1 0 2.419044 -2.189106 -0.087307 19 8 0 -2.408387 0.607535 -0.319655 20 8 0 -3.398359 -0.174831 -0.626656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090335 0.000000 3 H 1.771827 1.090257 0.000000 4 H 1.766500 1.087546 1.770360 0.000000 5 C 2.150651 1.517174 2.154310 2.154333 0.000000 6 H 2.478873 2.148153 3.056354 2.486862 1.095050 7 C 2.788596 2.519168 2.747972 3.462868 1.521701 8 H 3.101239 2.724772 2.499999 3.714541 2.142863 9 H 2.549840 2.729693 3.059636 3.732246 2.126259 10 C 4.209944 3.895170 4.172935 4.701450 2.556545 11 H 4.802745 4.260756 4.411549 4.955946 2.886675 12 C 4.685326 4.511570 5.086175 5.149764 3.102152 13 H 4.460383 4.544584 5.207912 5.221129 3.344216 14 H 4.612261 4.314276 5.009878 4.741496 2.872507 15 H 5.763213 5.567062 6.085460 6.198517 4.126752 16 O 3.372047 2.437325 2.710344 2.707872 1.425336 17 O 3.817746 2.855412 3.293362 2.543350 2.308556 18 H 4.547748 3.662056 4.170168 3.398299 2.823138 19 O 5.005198 4.866867 4.963386 5.810342 3.760482 20 O 6.252031 6.038328 6.126353 6.925085 4.813305 6 7 8 9 10 6 H 0.000000 7 C 2.158822 0.000000 8 H 3.053880 1.091437 0.000000 9 H 2.475903 1.092020 1.758200 0.000000 10 C 2.807569 1.519465 2.141221 2.140715 0.000000 11 H 3.262703 2.163551 2.454602 3.050961 1.088678 12 C 2.772455 2.558524 3.479357 2.816850 1.513003 13 H 2.873951 2.765597 3.762944 2.586775 2.158606 14 H 2.311713 2.891249 3.855163 3.300308 2.146410 15 H 3.820154 3.479983 4.270145 3.752581 2.142653 16 O 2.050878 2.338795 2.609975 3.283926 2.846336 17 O 2.491891 3.614663 3.956465 4.414108 4.118447 18 H 2.753667 3.986741 4.448245 4.814231 4.150985 19 O 4.096846 2.353065 2.561609 2.551744 1.461701 20 O 5.072074 3.528607 3.693410 3.825062 2.291836 11 12 13 14 15 11 H 0.000000 12 C 2.154017 0.000000 13 H 3.063261 1.090773 0.000000 14 H 2.474425 1.089282 1.771410 0.000000 15 H 2.496629 1.088135 1.774877 1.762926 0.000000 16 O 2.610325 3.512380 4.120402 3.096482 4.340652 17 O 3.871400 4.445240 4.998251 3.735023 5.257516 18 H 3.804542 4.246979 4.904941 3.399610 4.926512 19 O 2.048698 2.425516 2.735453 3.371664 2.628889 20 O 2.436043 2.891698 3.379401 3.825915 2.575865 16 17 18 19 20 16 O 0.000000 17 O 1.424340 0.000000 18 H 1.866665 0.962121 0.000000 19 O 4.151198 5.499869 5.583841 0.000000 20 O 4.951908 6.254601 6.179837 1.298611 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 2.145536 2.206581 1.017849 2 6 0 2.352311 1.459427 0.251146 3 1 0 2.354733 1.949582 -0.722714 4 1 0 3.339717 1.042469 0.435357 5 6 0 1.298686 0.368479 0.290166 6 1 0 1.302401 -0.110270 1.275011 7 6 0 -0.089668 0.905711 -0.025159 8 1 0 -0.068363 1.399444 -0.998302 9 1 0 -0.328796 1.667627 0.719696 10 6 0 -1.185310 -0.147069 -0.025907 11 1 0 -1.058820 -0.841845 -0.854464 12 6 0 -1.356734 -0.894806 1.278195 13 1 0 -1.444079 -0.202322 2.116420 14 1 0 -0.500832 -1.546016 1.451088 15 1 0 -2.250055 -1.514532 1.233982 16 8 0 1.538296 -0.634706 -0.693597 17 8 0 2.754024 -1.299779 -0.364311 18 1 0 2.431744 -2.180003 -0.147475 19 8 0 -2.405413 0.604492 -0.314133 20 8 0 -3.391769 -0.172653 -0.645096 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0756419 0.7748239 0.7111476 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 490.9896031447 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 = 490.9777831748 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000453 -0.000067 -0.000175 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) = -497.865555416 A.U. after 14 cycles NFock= 14 Conv=0.70D-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 -0.000018460 -0.000058270 -0.000031060 2 6 0.000053038 -0.000074925 0.000005565 3 1 -0.000013225 -0.000039859 0.000036837 4 1 -0.000011638 0.000007846 -0.000018590 5 6 0.000157269 0.000334759 0.000167200 6 1 -0.000015116 -0.000020990 -0.000069656 7 6 0.000080496 -0.000032132 -0.000097601 8 1 0.000020119 -0.000041027 0.000054114 9 1 -0.000022199 -0.000053870 -0.000007449 10 6 0.000109583 -0.000084561 0.000112935 11 1 -0.000050605 0.000086936 0.000075858 12 6 0.000008422 0.000012512 0.000026519 13 1 0.000008910 -0.000027696 -0.000042201 14 1 -0.000025943 0.000004367 -0.000033949 15 1 0.000024544 0.000035311 -0.000016206 16 8 -0.000094200 -0.000174858 -0.000086487 17 8 0.000073596 0.000090674 0.000043516 18 1 -0.000072652 0.000069811 -0.000025170 19 8 0.000319268 0.000279920 0.000071872 20 8 -0.000531209 -0.000313947 -0.000166046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531209 RMS 0.000124828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633195 RMS 0.000087009 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= -7.82D-06 DEPred=-8.55D-06 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 7.3462D-01 8.5970D-02 Trust test= 9.15D-01 RLast= 2.87D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00291 0.00342 0.00407 0.00416 0.00501 Eigenvalues --- 0.00620 0.01147 0.03392 0.03808 0.04315 Eigenvalues --- 0.04828 0.04940 0.05302 0.05649 0.05656 Eigenvalues --- 0.05716 0.05792 0.07422 0.07926 0.08587 Eigenvalues --- 0.12456 0.15876 0.15999 0.16000 0.16000 Eigenvalues --- 0.16044 0.16112 0.16294 0.16507 0.17314 Eigenvalues --- 0.19170 0.19673 0.22344 0.25103 0.27857 Eigenvalues --- 0.29305 0.29922 0.30421 0.32423 0.33829 Eigenvalues --- 0.33946 0.34048 0.34069 0.34115 0.34174 Eigenvalues --- 0.34294 0.34377 0.34437 0.35979 0.36567 Eigenvalues --- 0.37965 0.43435 0.51548 0.58714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.15042308D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92689 0.08652 -0.01341 Iteration 1 RMS(Cart)= 0.00150625 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 -0.00006 -0.00002 -0.00007 -0.00009 2.06034 R2 2.06029 -0.00005 -0.00002 -0.00007 -0.00008 2.06020 R3 2.05516 -0.00002 -0.00002 0.00002 0.00000 2.05517 R4 2.86704 -0.00011 0.00001 -0.00033 -0.00031 2.86673 R5 2.06935 -0.00005 -0.00004 -0.00002 -0.00006 2.06929 R6 2.87560 0.00001 0.00001 0.00003 0.00004 2.87564 R7 2.69349 0.00004 -0.00013 0.00043 0.00030 2.69380 R8 2.06252 -0.00007 -0.00001 -0.00012 -0.00013 2.06239 R9 2.06362 -0.00004 -0.00003 -0.00001 -0.00004 2.06358 R10 2.87137 0.00011 0.00001 0.00032 0.00033 2.87170 R11 2.05730 -0.00012 -0.00001 -0.00025 -0.00026 2.05704 R12 2.85916 -0.00007 0.00001 -0.00021 -0.00020 2.85896 R13 2.76221 0.00018 0.00000 0.00049 0.00050 2.76271 R14 2.06126 -0.00005 -0.00002 -0.00006 -0.00008 2.06118 R15 2.05844 -0.00003 -0.00003 0.00001 -0.00001 2.05843 R16 2.05628 -0.00004 -0.00003 -0.00001 -0.00004 2.05624 R17 2.69161 -0.00007 -0.00005 0.00000 -0.00005 2.69156 R18 1.81814 -0.00005 -0.00010 0.00021 0.00011 1.81825 R19 2.45402 0.00063 -0.00013 0.00129 0.00116 2.45518 A1 1.89701 0.00003 -0.00001 0.00016 0.00014 1.89715 A2 1.89209 0.00002 -0.00004 0.00026 0.00022 1.89231 A3 1.92086 -0.00005 -0.00001 -0.00022 -0.00023 1.92062 A4 1.89827 0.00000 -0.00001 0.00004 0.00003 1.89829 A5 1.92601 -0.00003 0.00002 -0.00022 -0.00020 1.92582 A6 1.92888 0.00002 0.00005 -0.00001 0.00005 1.92893 A7 1.91256 -0.00002 -0.00001 0.00023 0.00022 1.91278 A8 1.95456 0.00015 0.00004 0.00070 0.00073 1.95529 A9 1.95153 -0.00004 -0.00004 -0.00017 -0.00021 1.95132 A10 1.92177 -0.00003 0.00005 -0.00002 0.00002 1.92179 A11 1.88858 0.00002 -0.00006 -0.00023 -0.00028 1.88829 A12 1.83262 -0.00008 0.00002 -0.00056 -0.00054 1.83207 A13 1.90356 -0.00005 -0.00002 -0.00012 -0.00014 1.90342 A14 1.88050 -0.00001 -0.00002 0.00001 -0.00001 1.88048 A15 1.99695 0.00011 0.00005 0.00034 0.00039 1.99734 A16 1.87215 0.00003 -0.00002 0.00018 0.00016 1.87231 A17 1.90399 -0.00002 0.00001 0.00000 0.00001 1.90400 A18 1.90271 -0.00006 0.00001 -0.00042 -0.00042 1.90230 A19 1.93774 0.00000 -0.00006 0.00013 0.00007 1.93781 A20 2.00831 0.00000 0.00000 0.00018 0.00019 2.00850 A21 1.81908 0.00004 0.00010 0.00013 0.00023 1.81930 A22 1.93238 0.00000 0.00001 -0.00017 -0.00016 1.93222 A23 1.84943 -0.00004 -0.00007 -0.00040 -0.00048 1.84896 A24 1.90656 0.00000 0.00003 0.00009 0.00012 1.90668 A25 1.93659 0.00000 -0.00003 0.00015 0.00012 1.93671 A26 1.92116 -0.00002 0.00004 -0.00023 -0.00019 1.92097 A27 1.91714 -0.00003 0.00004 -0.00031 -0.00027 1.91687 A28 1.89704 0.00002 -0.00002 0.00024 0.00022 1.89725 A29 1.90398 0.00001 -0.00001 0.00009 0.00008 1.90406 A30 1.88708 0.00002 -0.00002 0.00006 0.00004 1.88713 A31 1.88869 -0.00024 -0.00032 -0.00013 -0.00045 1.88823 A32 1.76540 -0.00017 -0.00028 -0.00034 -0.00062 1.76478 A33 1.95687 0.00021 0.00017 0.00030 0.00047 1.95735 D1 -1.04117 -0.00003 -0.00004 -0.00008 -0.00012 -1.04129 D2 1.09671 0.00002 0.00004 0.00053 0.00056 1.09727 D3 -3.13510 -0.00001 0.00006 0.00016 0.00022 -3.13488 D4 -3.13475 -0.00002 -0.00003 0.00000 -0.00003 -3.13478 D5 -0.99687 0.00003 0.00004 0.00061 0.00066 -0.99622 D6 1.05450 0.00000 0.00007 0.00024 0.00032 1.05482 D7 1.04812 -0.00002 -0.00006 0.00010 0.00003 1.04816 D8 -3.09718 0.00003 0.00001 0.00070 0.00072 -3.09647 D9 -1.04581 0.00000 0.00004 0.00034 0.00038 -1.04543 D10 0.98561 -0.00003 0.00006 -0.00113 -0.00107 0.98454 D11 -1.04114 -0.00003 0.00011 -0.00129 -0.00118 -1.04232 D12 3.12322 -0.00001 0.00009 -0.00098 -0.00089 3.12232 D13 3.11824 0.00002 0.00010 -0.00037 -0.00027 3.11797 D14 1.09149 0.00002 0.00015 -0.00053 -0.00038 1.09111 D15 -1.02734 0.00004 0.00012 -0.00022 -0.00009 -1.02743 D16 -1.13566 -0.00002 0.00007 -0.00095 -0.00088 -1.13654 D17 3.12077 -0.00002 0.00012 -0.00111 -0.00099 3.11978 D18 1.00195 0.00000 0.00009 -0.00080 -0.00071 1.00124 D19 1.14133 -0.00008 0.00019 -0.00309 -0.00290 1.13843 D20 -0.96660 -0.00004 0.00027 -0.00312 -0.00286 -0.96946 D21 -3.01860 0.00003 0.00023 -0.00270 -0.00247 -3.02107 D22 -1.18236 0.00000 0.00020 -0.00119 -0.00099 -1.18335 D23 1.02967 -0.00001 0.00016 -0.00115 -0.00100 1.02867 D24 3.11696 0.00002 0.00026 -0.00085 -0.00059 3.11637 D25 0.95501 -0.00001 0.00021 -0.00110 -0.00090 0.95412 D26 -3.11615 -0.00001 0.00016 -0.00106 -0.00090 -3.11705 D27 -1.02885 0.00002 0.00027 -0.00076 -0.00050 -1.02935 D28 2.99426 -0.00002 0.00019 -0.00112 -0.00093 2.99333 D29 -1.07690 -0.00002 0.00015 -0.00108 -0.00094 -1.07784 D30 1.01040 0.00001 0.00025 -0.00078 -0.00053 1.00987 D31 0.88749 0.00001 0.00030 -0.00193 -0.00163 0.88586 D32 -1.21311 0.00000 0.00032 -0.00218 -0.00186 -1.21496 D33 2.99413 0.00001 0.00030 -0.00192 -0.00163 2.99250 D34 3.10225 0.00001 0.00022 -0.00174 -0.00152 3.10073 D35 1.00165 0.00000 0.00025 -0.00199 -0.00174 0.99991 D36 -1.07430 0.00001 0.00022 -0.00173 -0.00152 -1.07582 D37 -1.15071 -0.00004 0.00016 -0.00227 -0.00212 -1.15283 D38 3.03188 -0.00005 0.00018 -0.00252 -0.00234 3.02954 D39 0.95593 -0.00004 0.00015 -0.00227 -0.00212 0.95381 D40 2.89090 -0.00001 -0.00019 -0.00050 -0.00069 2.89021 D41 0.84494 -0.00001 -0.00013 -0.00053 -0.00066 0.84427 D42 -1.23743 0.00001 -0.00012 -0.00015 -0.00027 -1.23770 D43 1.98093 -0.00001 -0.00022 -0.00177 -0.00199 1.97895 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.005563 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-1.146301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.152849 2.228934 0.955970 2 6 0 2.354371 1.459681 0.210073 3 1 0 2.355896 1.922039 -0.777240 4 1 0 3.340525 1.043752 0.403113 5 6 0 1.296253 0.375056 0.282793 6 1 0 1.300627 -0.075918 1.280627 7 6 0 -0.090988 0.908126 -0.044379 8 1 0 -0.070025 1.374507 -1.030853 9 1 0 -0.325900 1.691159 0.679596 10 6 0 -1.190757 -0.140137 -0.013457 11 1 0 -1.069404 -0.857584 -0.823063 12 6 0 -1.361432 -0.851630 1.310744 13 1 0 -1.442124 -0.136570 2.130420 14 1 0 -0.508392 -1.502662 1.497826 15 1 0 -2.258195 -1.467417 1.285993 16 8 0 1.529109 -0.656680 -0.672895 17 8 0 2.744941 -1.314429 -0.329692 18 1 0 2.421125 -2.186636 -0.084363 19 8 0 -2.409139 0.607818 -0.319150 20 8 0 -3.399765 -0.174359 -0.627124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090286 0.000000 3 H 1.771843 1.090213 0.000000 4 H 1.766602 1.087548 1.770343 0.000000 5 C 2.150299 1.517008 2.153989 2.154224 0.000000 6 H 2.478715 2.148145 3.056180 2.486941 1.095020 7 C 2.789271 2.519671 2.748153 3.463225 1.521724 8 H 3.101400 2.724858 2.499841 3.714501 2.142729 9 H 2.551428 2.730914 3.060672 3.733397 2.126255 10 C 4.210937 3.895808 4.173090 4.701877 2.557031 11 H 4.803589 4.261376 4.411472 4.956416 2.887673 12 C 4.686780 4.512297 5.086398 5.150210 3.102375 13 H 4.460805 4.544131 5.207429 5.220200 3.342783 14 H 4.615259 4.316155 5.010853 4.743077 2.873825 15 H 5.764480 5.567879 6.085653 6.199283 4.127374 16 O 3.371798 2.437144 2.710028 2.707488 1.425497 17 O 3.815616 2.852995 3.290347 2.540225 2.308289 18 H 4.544395 3.658794 4.167198 3.393868 2.821774 19 O 5.006564 4.867934 4.964130 5.811226 3.761176 20 O 6.254080 6.039956 6.127402 6.926521 4.814809 6 7 8 9 10 6 H 0.000000 7 C 2.158837 0.000000 8 H 3.053746 1.091367 0.000000 9 H 2.475761 1.092000 1.758231 0.000000 10 C 2.808162 1.519640 2.141327 2.140548 0.000000 11 H 3.263979 2.163650 2.454417 3.050717 1.088539 12 C 2.772940 2.558736 3.479439 2.817170 1.512898 13 H 2.872023 2.765269 3.762932 2.586782 2.158566 14 H 2.314157 2.892148 3.855449 3.302014 2.146177 15 H 3.821193 3.479925 4.269941 3.752077 2.142351 16 O 2.050789 2.338454 2.609806 3.283693 2.845935 17 O 2.492605 3.614368 3.955508 4.413875 4.119307 18 H 2.752061 3.986209 4.447855 4.813219 4.151973 19 O 4.097456 2.353616 2.562379 2.551667 1.461965 20 O 5.073745 3.529783 3.694475 3.825744 2.292918 11 12 13 14 15 11 H 0.000000 12 C 2.153706 0.000000 13 H 3.062980 1.090729 0.000000 14 H 2.473336 1.089275 1.771507 0.000000 15 H 2.496645 1.088113 1.774875 1.762931 0.000000 16 O 2.610591 3.511133 4.117926 3.095016 4.340301 17 O 3.873158 4.446068 4.997101 3.736232 5.259774 18 H 3.807342 4.246917 4.902319 3.399002 4.928609 19 O 2.048468 2.425744 2.736718 3.371701 2.627902 20 O 2.436343 2.892893 3.381986 3.826204 2.575887 16 17 18 19 20 16 O 0.000000 17 O 1.424314 0.000000 18 H 1.866233 0.962179 0.000000 19 O 4.151372 5.500881 5.585298 0.000000 20 O 4.952628 6.256648 6.182767 1.299226 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 2.147261 2.205508 1.018146 2 6 0 2.353254 1.458374 0.251281 3 1 0 2.355365 1.948471 -0.722559 4 1 0 3.340458 1.040643 0.434832 5 6 0 1.298888 0.368391 0.290787 6 1 0 1.302611 -0.110604 1.275479 7 6 0 -0.089515 0.905590 -0.024486 8 1 0 -0.067984 1.399754 -0.997328 9 1 0 -0.328898 1.666999 0.720776 10 6 0 -1.185568 -0.147012 -0.025833 11 1 0 -1.059785 -0.840841 -0.855108 12 6 0 -1.356697 -0.896269 1.277314 13 1 0 -1.441835 -0.204966 2.116684 14 1 0 -0.501746 -1.549309 1.447946 15 1 0 -2.251177 -1.514277 1.233027 16 8 0 1.537639 -0.635075 -0.693132 17 8 0 2.755047 -1.297963 -0.365768 18 1 0 2.433817 -2.177898 -0.145968 19 8 0 -2.405937 0.604975 -0.313158 20 8 0 -3.393033 -0.171678 -0.645480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0777689 0.7744670 0.7109065 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 490.9577344939 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 = 490.9459144298 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 -0.000041 0.000017 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) = -497.865556534 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002227 -0.000019573 -0.000018738 2 6 -0.000001555 -0.000021128 0.000005182 3 1 -0.000001649 -0.000008457 0.000017036 4 1 -0.000036083 0.000015285 -0.000007221 5 6 0.000041001 0.000109219 0.000046438 6 1 -0.000015315 -0.000009695 -0.000021573 7 6 -0.000004750 0.000018286 -0.000030902 8 1 0.000008584 -0.000016301 0.000022434 9 1 -0.000014807 -0.000017119 -0.000008146 10 6 0.000012299 -0.000070825 0.000023019 11 1 -0.000006632 0.000022246 0.000014242 12 6 0.000006599 0.000018868 0.000021326 13 1 0.000005399 -0.000020174 -0.000014852 14 1 -0.000016970 0.000009129 -0.000013298 15 1 0.000018224 0.000012243 -0.000000752 16 8 -0.000020599 -0.000052716 -0.000034191 17 8 -0.000027955 -0.000093480 0.000033973 18 1 0.000036363 0.000086743 -0.000031632 19 8 -0.000013720 0.000050761 -0.000009575 20 8 0.000033791 -0.000013310 0.000007230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109219 RMS 0.000031771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099311 RMS 0.000019662 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.12D-06 DEPred=-1.15D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 8.78D-03 DXNew= 7.3462D-01 2.6330D-02 Trust test= 9.76D-01 RLast= 8.78D-03 DXMaxT set to 4.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.00335 0.00412 0.00428 0.00488 Eigenvalues --- 0.00618 0.01145 0.03381 0.03806 0.04292 Eigenvalues --- 0.04814 0.04951 0.05287 0.05651 0.05658 Eigenvalues --- 0.05713 0.05775 0.07355 0.07948 0.08578 Eigenvalues --- 0.12379 0.15750 0.15996 0.16000 0.16001 Eigenvalues --- 0.16037 0.16093 0.16353 0.16530 0.17230 Eigenvalues --- 0.19172 0.19668 0.22371 0.25179 0.28018 Eigenvalues --- 0.29279 0.29768 0.30632 0.32435 0.33788 Eigenvalues --- 0.33945 0.34050 0.34069 0.34113 0.34185 Eigenvalues --- 0.34291 0.34368 0.34469 0.35796 0.37121 Eigenvalues --- 0.37292 0.43635 0.53881 0.60523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.75216145D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02548 -0.01772 -0.02791 0.02015 Iteration 1 RMS(Cart)= 0.00064869 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06034 -0.00003 -0.00002 -0.00005 -0.00007 2.06027 R2 2.06020 -0.00002 -0.00003 -0.00003 -0.00005 2.06015 R3 2.05517 -0.00004 -0.00002 -0.00009 -0.00010 2.05506 R4 2.86673 -0.00005 -0.00006 -0.00011 -0.00017 2.86656 R5 2.06929 -0.00002 -0.00004 -0.00001 -0.00004 2.06924 R6 2.87564 -0.00003 -0.00001 -0.00006 -0.00007 2.87557 R7 2.69380 0.00006 0.00003 0.00015 0.00018 2.69398 R8 2.06239 -0.00003 -0.00003 -0.00005 -0.00008 2.06231 R9 2.06358 -0.00001 -0.00002 -0.00002 -0.00004 2.06354 R10 2.87170 -0.00003 -0.00002 -0.00004 -0.00006 2.87164 R11 2.05704 -0.00003 -0.00004 -0.00004 -0.00008 2.05696 R12 2.85896 -0.00002 -0.00007 0.00002 -0.00005 2.85891 R13 2.76271 0.00000 0.00004 0.00004 0.00008 2.76279 R14 2.06118 -0.00003 -0.00003 -0.00005 -0.00007 2.06111 R15 2.05843 -0.00002 -0.00002 -0.00004 -0.00005 2.05838 R16 2.05624 -0.00002 -0.00002 -0.00004 -0.00006 2.05618 R17 2.69156 0.00001 0.00014 -0.00008 0.00006 2.69162 R18 1.81825 -0.00010 -0.00003 -0.00014 -0.00017 1.81808 R19 2.45518 -0.00002 0.00007 0.00001 0.00007 2.45525 A1 1.89715 0.00000 0.00002 -0.00001 0.00000 1.89715 A2 1.89231 0.00000 0.00002 0.00001 0.00003 1.89234 A3 1.92062 -0.00001 -0.00003 -0.00007 -0.00009 1.92053 A4 1.89829 0.00000 0.00001 0.00001 0.00002 1.89832 A5 1.92582 0.00000 -0.00002 0.00003 0.00001 1.92582 A6 1.92893 0.00000 0.00001 0.00003 0.00004 1.92896 A7 1.91278 0.00001 0.00002 0.00014 0.00016 1.91294 A8 1.95529 0.00000 0.00002 0.00007 0.00009 1.95538 A9 1.95132 0.00002 0.00000 0.00014 0.00014 1.95145 A10 1.92179 0.00000 0.00000 -0.00010 -0.00010 1.92169 A11 1.88829 -0.00001 -0.00005 -0.00012 -0.00016 1.88813 A12 1.83207 -0.00001 0.00001 -0.00015 -0.00014 1.83193 A13 1.90342 0.00000 -0.00003 0.00004 0.00001 1.90344 A14 1.88048 0.00002 0.00003 0.00004 0.00007 1.88055 A15 1.99734 -0.00002 0.00001 -0.00008 -0.00008 1.99726 A16 1.87231 0.00000 0.00002 0.00006 0.00008 1.87239 A17 1.90400 0.00002 -0.00001 0.00014 0.00013 1.90413 A18 1.90230 -0.00001 -0.00001 -0.00019 -0.00021 1.90209 A19 1.93781 0.00001 0.00003 -0.00001 0.00002 1.93783 A20 2.00850 0.00000 0.00002 -0.00001 0.00001 2.00851 A21 1.81930 -0.00002 0.00003 -0.00016 -0.00013 1.81917 A22 1.93222 0.00000 0.00001 0.00004 0.00005 1.93227 A23 1.84896 0.00000 -0.00006 -0.00003 -0.00009 1.84887 A24 1.90668 0.00002 -0.00004 0.00017 0.00013 1.90681 A25 1.93671 0.00001 -0.00002 0.00013 0.00012 1.93683 A26 1.92097 -0.00001 -0.00001 -0.00009 -0.00010 1.92086 A27 1.91687 0.00000 -0.00001 -0.00003 -0.00005 1.91682 A28 1.89725 0.00000 0.00002 0.00002 0.00004 1.89730 A29 1.90406 0.00000 0.00001 0.00002 0.00003 1.90409 A30 1.88713 0.00000 0.00001 -0.00005 -0.00004 1.88708 A31 1.88823 0.00000 0.00002 -0.00010 -0.00008 1.88815 A32 1.76478 0.00000 -0.00001 -0.00007 -0.00008 1.76470 A33 1.95735 -0.00008 -0.00002 -0.00022 -0.00024 1.95711 D1 -1.04129 0.00000 0.00002 -0.00017 -0.00015 -1.04144 D2 1.09727 0.00000 0.00005 -0.00016 -0.00011 1.09716 D3 -3.13488 -0.00001 0.00007 -0.00021 -0.00014 -3.13502 D4 -3.13478 0.00000 0.00003 -0.00013 -0.00010 -3.13488 D5 -0.99622 0.00000 0.00007 -0.00012 -0.00005 -0.99627 D6 1.05482 0.00000 0.00009 -0.00017 -0.00009 1.05473 D7 1.04816 0.00000 0.00003 -0.00018 -0.00016 1.04800 D8 -3.09647 0.00000 0.00006 -0.00017 -0.00011 -3.09658 D9 -1.04543 -0.00001 0.00008 -0.00022 -0.00014 -1.04557 D10 0.98454 0.00001 0.00007 0.00019 0.00027 0.98481 D11 -1.04232 0.00000 0.00005 0.00007 0.00013 -1.04220 D12 3.12232 0.00001 0.00004 0.00035 0.00039 3.12272 D13 3.11797 0.00001 0.00011 0.00035 0.00046 3.11843 D14 1.09111 0.00000 0.00009 0.00023 0.00032 1.09143 D15 -1.02743 0.00002 0.00008 0.00050 0.00059 -1.02685 D16 -1.13654 -0.00001 0.00006 0.00008 0.00014 -1.13639 D17 3.11978 -0.00002 0.00004 -0.00004 0.00000 3.11979 D18 1.00124 0.00000 0.00003 0.00024 0.00027 1.00151 D19 1.13843 0.00001 -0.00001 -0.00013 -0.00015 1.13829 D20 -0.96946 -0.00001 0.00000 -0.00032 -0.00032 -0.96978 D21 -3.02107 0.00001 0.00002 -0.00007 -0.00005 -3.02112 D22 -1.18335 -0.00001 0.00011 -0.00107 -0.00096 -1.18431 D23 1.02867 -0.00001 0.00017 -0.00104 -0.00087 1.02780 D24 3.11637 0.00001 0.00015 -0.00095 -0.00079 3.11558 D25 0.95412 -0.00001 0.00007 -0.00097 -0.00090 0.95322 D26 -3.11705 -0.00001 0.00013 -0.00094 -0.00081 -3.11786 D27 -1.02935 0.00000 0.00011 -0.00084 -0.00073 -1.03008 D28 2.99333 -0.00001 0.00008 -0.00092 -0.00084 2.99249 D29 -1.07784 -0.00001 0.00014 -0.00089 -0.00075 -1.07859 D30 1.00987 0.00001 0.00012 -0.00080 -0.00068 1.00919 D31 0.88586 -0.00001 0.00002 -0.00066 -0.00064 0.88522 D32 -1.21496 -0.00001 0.00002 -0.00072 -0.00070 -1.21566 D33 2.99250 0.00000 0.00002 -0.00057 -0.00056 2.99194 D34 3.10073 0.00000 0.00009 -0.00065 -0.00057 3.10016 D35 0.99991 -0.00001 0.00008 -0.00071 -0.00063 0.99928 D36 -1.07582 0.00000 0.00008 -0.00057 -0.00049 -1.07630 D37 -1.15283 0.00000 0.00000 -0.00057 -0.00057 -1.15340 D38 3.02954 0.00000 0.00000 -0.00062 -0.00063 3.02891 D39 0.95381 0.00001 -0.00001 -0.00048 -0.00048 0.95333 D40 2.89021 0.00000 -0.00006 -0.00045 -0.00051 2.88971 D41 0.84427 0.00000 -0.00008 -0.00035 -0.00043 0.84385 D42 -1.23770 -0.00001 -0.00004 -0.00047 -0.00051 -1.23820 D43 1.97895 0.00001 0.00200 0.00060 0.00260 1.98154 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002803 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-9.746014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.152301 2.229128 0.955957 2 6 0 2.354193 1.459727 0.210367 3 1 0 2.356139 1.921826 -0.777034 4 1 0 3.340209 1.043868 0.403949 5 6 0 1.296059 0.375236 0.282935 6 1 0 1.299951 -0.075651 1.280785 7 6 0 -0.091056 0.908169 -0.044829 8 1 0 -0.069853 1.374068 -1.031480 9 1 0 -0.326254 1.691445 0.678761 10 6 0 -1.190781 -0.140084 -0.013489 11 1 0 -1.069823 -0.857432 -0.823182 12 6 0 -1.360911 -0.851609 1.310735 13 1 0 -1.440641 -0.136714 2.130597 14 1 0 -0.508105 -1.503129 1.497014 15 1 0 -2.257971 -1.466932 1.286474 16 8 0 1.529044 -0.656859 -0.672477 17 8 0 2.744831 -1.314503 -0.328780 18 1 0 2.421176 -2.187268 -0.085591 19 8 0 -2.409212 0.608034 -0.318790 20 8 0 -3.399718 -0.174270 -0.626982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090249 0.000000 3 H 1.771791 1.090184 0.000000 4 H 1.766544 1.087493 1.770289 0.000000 5 C 2.150122 1.516916 2.153890 2.154127 0.000000 6 H 2.478714 2.148163 3.056152 2.486929 1.094997 7 C 2.789115 2.519640 2.748162 3.463149 1.521689 8 H 3.101452 2.724981 2.500044 3.714568 2.142678 9 H 2.551309 2.730912 3.060661 3.733340 2.126260 10 C 4.210605 3.895683 4.173142 4.701688 2.556912 11 H 4.803569 4.261612 4.411759 4.956731 2.887969 12 C 4.686094 4.511661 5.085979 5.149333 3.101776 13 H 4.459397 4.542760 5.206481 5.218392 3.341478 14 H 4.615219 4.315869 5.010539 4.742521 2.873543 15 H 5.763732 5.567351 6.085373 6.198596 4.126961 16 O 3.371820 2.437257 2.710098 2.707672 1.425593 17 O 3.815621 2.853004 3.290264 2.540331 2.308323 18 H 4.545512 3.659597 4.167370 3.394778 2.822787 19 O 5.006029 4.867794 4.964334 5.811037 3.761024 20 O 6.253554 6.039751 6.127481 6.926276 4.814585 6 7 8 9 10 6 H 0.000000 7 C 2.158716 0.000000 8 H 3.053624 1.091326 0.000000 9 H 2.475804 1.091980 1.758236 0.000000 10 C 2.807676 1.519609 2.141364 2.140354 0.000000 11 H 3.263999 2.163600 2.454164 3.050492 1.088495 12 C 2.771859 2.558692 3.479431 2.817274 1.512872 13 H 2.869975 2.765074 3.763011 2.586861 2.158598 14 H 2.313767 2.892329 3.855335 3.302713 2.146057 15 H 3.820276 3.479797 4.269901 3.751825 2.142271 16 O 2.050736 2.338371 2.609601 3.283673 2.845834 17 O 2.492615 3.614299 3.955332 4.413890 4.119189 18 H 2.753735 3.986816 4.447813 4.814252 4.152396 19 O 4.096823 2.353504 2.562681 2.551000 1.462007 20 O 5.073085 3.529564 3.694451 3.825185 2.292803 11 12 13 14 15 11 H 0.000000 12 C 2.153686 0.000000 13 H 3.062964 1.090691 0.000000 14 H 2.473007 1.089246 1.771480 0.000000 15 H 2.496765 1.088084 1.774838 1.762859 0.000000 16 O 2.610949 3.510399 4.116650 3.094001 4.339953 17 O 3.873621 4.445155 4.995388 3.735063 5.259307 18 H 3.807831 4.247104 4.902029 3.399024 4.929083 19 O 2.048405 2.425870 2.737202 3.371701 2.627780 20 O 2.435901 2.893142 3.382844 3.826050 2.576019 16 17 18 19 20 16 O 0.000000 17 O 1.424346 0.000000 18 H 1.866142 0.962088 0.000000 19 O 4.151495 5.500947 5.585762 0.000000 20 O 4.952541 6.256560 6.182885 1.299263 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 2.146667 2.205671 1.018107 2 6 0 2.353012 1.458514 0.251412 3 1 0 2.355422 1.948506 -0.722447 4 1 0 3.340122 1.040879 0.435353 5 6 0 1.298710 0.368589 0.290699 6 1 0 1.302074 -0.110472 1.275335 7 6 0 -0.089632 0.905619 -0.024960 8 1 0 -0.067981 1.399458 -0.997918 9 1 0 -0.329286 1.667151 0.720062 10 6 0 -1.185568 -0.147061 -0.025950 11 1 0 -1.060207 -0.840655 -0.855428 12 6 0 -1.355982 -0.896561 1.277119 13 1 0 -1.440128 -0.205558 2.116787 14 1 0 -0.501199 -1.550034 1.446756 15 1 0 -2.250722 -1.514176 1.233322 16 8 0 1.537571 -0.635075 -0.693130 17 8 0 2.755009 -1.297837 -0.365481 18 1 0 2.434028 -2.178326 -0.147941 19 8 0 -2.406066 0.605037 -0.312652 20 8 0 -3.393017 -0.171756 -0.645226 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0778616 0.7745523 0.7109440 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 490.9676573951 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 = 490.9558370790 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000026 -0.000029 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) = -497.865556646 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 -0.000001504 -0.000000901 -0.000002659 2 6 -0.000006887 -0.000018062 -0.000008224 3 1 0.000000780 0.000001206 -0.000000198 4 1 -0.000001320 0.000003647 -0.000001211 5 6 0.000003809 0.000019484 0.000022443 6 1 0.000002476 0.000000424 -0.000007635 7 6 0.000006329 0.000006624 0.000000092 8 1 0.000000894 -0.000003691 0.000001855 9 1 -0.000003613 0.000001239 -0.000002844 10 6 0.000008264 -0.000008707 0.000002441 11 1 -0.000004514 -0.000001567 0.000001959 12 6 -0.000001842 0.000012783 -0.000002164 13 1 0.000002761 -0.000002566 -0.000000154 14 1 -0.000003425 -0.000000425 -0.000003888 15 1 -0.000000248 0.000000566 0.000001393 16 8 -0.000009076 -0.000002349 -0.000013633 17 8 0.000002311 -0.000018797 0.000009760 18 1 0.000004985 0.000015516 -0.000004187 19 8 -0.000030683 -0.000027959 -0.000004981 20 8 0.000030504 0.000023535 0.000011835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030683 RMS 0.000010273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040361 RMS 0.000005596 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= -1.11D-07 DEPred=-9.75D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.28D-03 DXMaxT set to 4.37D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00266 0.00326 0.00413 0.00428 0.00454 Eigenvalues --- 0.00624 0.01168 0.03406 0.03770 0.04256 Eigenvalues --- 0.04833 0.04959 0.05303 0.05642 0.05651 Eigenvalues --- 0.05701 0.05744 0.07422 0.08107 0.08561 Eigenvalues --- 0.12363 0.15673 0.15984 0.16000 0.16005 Eigenvalues --- 0.16027 0.16156 0.16434 0.16539 0.17391 Eigenvalues --- 0.19146 0.19750 0.22364 0.24620 0.28164 Eigenvalues --- 0.29131 0.29556 0.30774 0.32905 0.33890 Eigenvalues --- 0.33938 0.34047 0.34068 0.34099 0.34184 Eigenvalues --- 0.34268 0.34378 0.34516 0.35444 0.37222 Eigenvalues --- 0.37778 0.43815 0.52163 0.61847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17015 -0.16392 -0.00762 0.00277 -0.00138 Iteration 1 RMS(Cart)= 0.00046942 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 0.00000 -0.00001 0.00000 -0.00001 2.06026 R2 2.06015 0.00000 -0.00001 0.00000 -0.00001 2.06014 R3 2.05506 0.00000 -0.00002 0.00000 -0.00002 2.05505 R4 2.86656 -0.00002 -0.00003 -0.00005 -0.00008 2.86647 R5 2.06924 -0.00001 -0.00001 -0.00002 -0.00002 2.06922 R6 2.87557 0.00000 -0.00001 -0.00001 -0.00002 2.87556 R7 2.69398 0.00001 0.00003 0.00003 0.00006 2.69404 R8 2.06231 0.00000 -0.00001 -0.00001 -0.00002 2.06229 R9 2.06354 0.00000 -0.00001 0.00000 0.00000 2.06354 R10 2.87164 0.00000 -0.00001 0.00003 0.00002 2.87167 R11 2.05696 0.00000 -0.00001 0.00000 -0.00001 2.05695 R12 2.85891 -0.00001 -0.00001 -0.00004 -0.00005 2.85887 R13 2.76279 0.00000 0.00001 -0.00001 0.00000 2.76280 R14 2.06111 0.00000 -0.00001 -0.00001 -0.00002 2.06109 R15 2.05838 0.00000 -0.00001 -0.00001 -0.00001 2.05836 R16 2.05618 0.00000 -0.00001 0.00001 0.00000 2.05618 R17 2.69162 0.00001 0.00000 0.00002 0.00002 2.69164 R18 1.81808 -0.00002 -0.00003 -0.00002 -0.00005 1.81804 R19 2.45525 -0.00004 0.00002 -0.00006 -0.00004 2.45521 A1 1.89715 0.00000 0.00000 -0.00002 -0.00002 1.89714 A2 1.89234 0.00000 0.00000 -0.00001 0.00000 1.89234 A3 1.92053 0.00000 -0.00002 -0.00004 -0.00005 1.92048 A4 1.89832 0.00000 0.00000 0.00000 0.00001 1.89832 A5 1.92582 0.00000 0.00000 0.00002 0.00002 1.92585 A6 1.92896 0.00000 0.00001 0.00003 0.00004 1.92900 A7 1.91294 0.00000 0.00003 0.00002 0.00005 1.91299 A8 1.95538 0.00000 0.00002 0.00000 0.00002 1.95540 A9 1.95145 0.00000 0.00002 -0.00004 -0.00002 1.95144 A10 1.92169 0.00000 -0.00002 0.00004 0.00002 1.92171 A11 1.88813 0.00000 -0.00003 -0.00001 -0.00004 1.88810 A12 1.83193 0.00000 -0.00003 -0.00002 -0.00005 1.83188 A13 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90343 A14 1.88055 0.00000 0.00001 0.00003 0.00004 1.88059 A15 1.99726 0.00000 -0.00001 0.00001 0.00000 1.99726 A16 1.87239 0.00000 0.00001 -0.00001 0.00001 1.87240 A17 1.90413 0.00000 0.00002 -0.00002 0.00000 1.90413 A18 1.90209 0.00000 -0.00004 0.00000 -0.00004 1.90205 A19 1.93783 0.00000 0.00000 0.00007 0.00007 1.93790 A20 2.00851 0.00000 0.00000 0.00002 0.00002 2.00853 A21 1.81917 0.00000 -0.00002 0.00000 -0.00002 1.81915 A22 1.93227 0.00000 0.00001 -0.00002 -0.00002 1.93225 A23 1.84887 0.00000 -0.00002 -0.00001 -0.00003 1.84884 A24 1.90681 0.00000 0.00003 -0.00007 -0.00004 1.90677 A25 1.93683 0.00000 0.00002 0.00004 0.00006 1.93689 A26 1.92086 0.00000 -0.00002 -0.00004 -0.00006 1.92081 A27 1.91682 0.00000 -0.00001 -0.00001 -0.00002 1.91680 A28 1.89730 0.00000 0.00001 0.00002 0.00003 1.89733 A29 1.90409 0.00000 0.00000 0.00001 0.00002 1.90411 A30 1.88708 0.00000 -0.00001 -0.00002 -0.00003 1.88706 A31 1.88815 -0.00001 -0.00002 -0.00001 -0.00004 1.88811 A32 1.76470 0.00000 -0.00002 0.00001 -0.00001 1.76469 A33 1.95711 0.00000 -0.00003 0.00001 -0.00002 1.95709 D1 -1.04144 0.00000 -0.00003 -0.00010 -0.00013 -1.04157 D2 1.09716 0.00000 -0.00002 -0.00003 -0.00005 1.09711 D3 -3.13502 0.00000 -0.00003 -0.00008 -0.00011 -3.13513 D4 -3.13488 0.00000 -0.00002 -0.00007 -0.00009 -3.13497 D5 -0.99627 0.00000 -0.00001 0.00000 -0.00001 -0.99628 D6 1.05473 0.00000 -0.00002 -0.00005 -0.00007 1.05466 D7 1.04800 0.00000 -0.00003 -0.00011 -0.00014 1.04787 D8 -3.09658 0.00000 -0.00002 -0.00004 -0.00006 -3.09663 D9 -1.04557 0.00000 -0.00003 -0.00009 -0.00012 -1.04569 D10 0.98481 0.00000 0.00003 -0.00019 -0.00016 0.98465 D11 -1.04220 0.00000 0.00001 -0.00019 -0.00018 -1.04238 D12 3.12272 0.00000 0.00006 -0.00022 -0.00016 3.12256 D13 3.11843 0.00000 0.00007 -0.00013 -0.00006 3.11837 D14 1.09143 0.00000 0.00005 -0.00014 -0.00009 1.09134 D15 -1.02685 0.00000 0.00010 -0.00016 -0.00006 -1.02691 D16 -1.13639 0.00000 0.00001 -0.00013 -0.00012 -1.13651 D17 3.11979 0.00000 -0.00001 -0.00013 -0.00014 3.11964 D18 1.00151 0.00000 0.00004 -0.00016 -0.00012 1.00139 D19 1.13829 0.00000 -0.00004 0.00007 0.00002 1.13831 D20 -0.96978 0.00000 -0.00007 0.00007 -0.00001 -0.96978 D21 -3.02112 0.00000 -0.00003 0.00003 0.00001 -3.02112 D22 -1.18431 0.00000 -0.00018 -0.00042 -0.00059 -1.18490 D23 1.02780 0.00000 -0.00016 -0.00037 -0.00053 1.02727 D24 3.11558 0.00000 -0.00015 -0.00044 -0.00058 3.11500 D25 0.95322 0.00000 -0.00016 -0.00044 -0.00060 0.95262 D26 -3.11786 0.00000 -0.00015 -0.00039 -0.00054 -3.11840 D27 -1.03008 0.00000 -0.00013 -0.00046 -0.00059 -1.03067 D28 2.99249 0.00000 -0.00015 -0.00046 -0.00061 2.99188 D29 -1.07859 0.00000 -0.00014 -0.00041 -0.00055 -1.07914 D30 1.00919 0.00000 -0.00012 -0.00048 -0.00060 1.00859 D31 0.88522 0.00000 -0.00012 -0.00043 -0.00055 0.88467 D32 -1.21566 0.00000 -0.00013 -0.00046 -0.00059 -1.21625 D33 2.99194 0.00000 -0.00010 -0.00040 -0.00051 2.99144 D34 3.10016 0.00000 -0.00011 -0.00033 -0.00044 3.09972 D35 0.99928 0.00000 -0.00012 -0.00036 -0.00048 0.99879 D36 -1.07630 0.00000 -0.00010 -0.00030 -0.00040 -1.07670 D37 -1.15340 0.00000 -0.00011 -0.00040 -0.00051 -1.15391 D38 3.02891 0.00000 -0.00012 -0.00043 -0.00055 3.02836 D39 0.95333 0.00000 -0.00010 -0.00037 -0.00047 0.95286 D40 2.88971 0.00000 -0.00009 0.00016 0.00007 2.88978 D41 0.84385 0.00000 -0.00007 0.00009 0.00001 0.84386 D42 -1.23820 0.00000 -0.00009 0.00016 0.00007 -1.23814 D43 1.98154 0.00000 0.00030 -0.00018 0.00013 1.98167 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001903 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-1.260095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.152166 2.229369 0.955630 2 6 0 2.354156 1.459765 0.210284 3 1 0 2.356227 1.921604 -0.777235 4 1 0 3.340141 1.043969 0.404107 5 6 0 1.295999 0.375372 0.283060 6 1 0 1.299807 -0.075329 1.280981 7 6 0 -0.091069 0.908248 -0.044949 8 1 0 -0.069734 1.374012 -1.031650 9 1 0 -0.326412 1.691604 0.678505 10 6 0 -1.190801 -0.140013 -0.013617 11 1 0 -1.070142 -0.857154 -0.823529 12 6 0 -1.360647 -0.851885 1.310429 13 1 0 -1.439634 -0.137283 2.130606 14 1 0 -0.508075 -1.503899 1.496009 15 1 0 -2.258004 -1.466781 1.286353 16 8 0 1.528994 -0.656965 -0.672133 17 8 0 2.744742 -1.314570 -0.328175 18 1 0 2.421053 -2.187280 -0.084930 19 8 0 -2.409294 0.608231 -0.318370 20 8 0 -3.399895 -0.173964 -0.626436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090244 0.000000 3 H 1.771774 1.090180 0.000000 4 H 1.766532 1.087483 1.770282 0.000000 5 C 2.150041 1.516873 2.153868 2.154111 0.000000 6 H 2.478710 2.148153 3.056145 2.486906 1.094985 7 C 2.789018 2.519612 2.748162 3.463131 1.521679 8 H 3.101251 2.724885 2.499975 3.714509 2.142656 9 H 2.551341 2.731012 3.060823 3.733409 2.126279 10 C 4.210563 3.895657 4.173103 4.701675 2.556915 11 H 4.803676 4.261772 4.411762 4.957011 2.888301 12 C 4.686136 4.511520 5.085837 5.149087 3.101518 13 H 4.458995 4.542141 5.206066 5.217510 3.340648 14 H 4.615863 4.316105 5.010583 4.742642 2.873602 15 H 5.763722 5.567281 6.085283 6.198504 4.126870 16 O 3.371777 2.437231 2.710051 2.707715 1.425623 17 O 3.815599 2.852968 3.290200 2.540362 2.308325 18 H 4.545531 3.659585 4.167303 3.394827 2.822826 19 O 5.005805 4.867755 4.964443 5.811011 3.761002 20 O 6.253345 6.039725 6.127568 6.926289 4.814600 6 7 8 9 10 6 H 0.000000 7 C 2.158716 0.000000 8 H 3.053604 1.091315 0.000000 9 H 2.475807 1.091980 1.758232 0.000000 10 C 2.807721 1.519620 2.141368 2.140333 0.000000 11 H 3.264486 2.163658 2.454023 3.050477 1.088489 12 C 2.771628 2.558701 3.479426 2.817501 1.512847 13 H 2.868839 2.764924 3.763044 2.587023 2.158615 14 H 2.314193 2.892560 3.855331 3.303416 2.145989 15 H 3.820233 3.479760 4.269867 3.751789 2.142231 16 O 2.050727 2.338345 2.609608 3.283677 2.845728 17 O 2.492576 3.614271 3.955329 4.413895 4.119105 18 H 2.753769 3.986810 4.447820 4.814265 4.152334 19 O 4.096658 2.353494 2.562953 2.550657 1.462009 20 O 5.072984 3.529538 3.694645 3.824855 2.292771 11 12 13 14 15 11 H 0.000000 12 C 2.153647 0.000000 13 H 3.062949 1.090682 0.000000 14 H 2.472742 1.089239 1.771484 0.000000 15 H 2.496850 1.088083 1.774840 1.762834 0.000000 16 O 2.611227 3.509783 4.115601 3.093185 4.339680 17 O 3.874008 4.444470 4.994057 3.734208 5.259023 18 H 3.808308 4.246359 4.900612 3.397966 4.928804 19 O 2.048382 2.425817 2.737429 3.371602 2.627489 20 O 2.435846 2.893018 3.383083 3.825719 2.575665 16 17 18 19 20 16 O 0.000000 17 O 1.424357 0.000000 18 H 1.866130 0.962063 0.000000 19 O 4.151624 5.501031 5.585842 0.000000 20 O 4.952709 6.256717 6.183050 1.299240 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 2.146482 2.205658 1.018306 2 6 0 2.352944 1.458548 0.251605 3 1 0 2.355440 1.948597 -0.722222 4 1 0 3.340045 1.040953 0.435636 5 6 0 1.298667 0.368655 0.290772 6 1 0 1.301987 -0.110539 1.275330 7 6 0 -0.089657 0.905675 -0.024935 8 1 0 -0.067914 1.399695 -0.997787 9 1 0 -0.329475 1.667040 0.720203 10 6 0 -1.185553 -0.147061 -0.026250 11 1 0 -1.060475 -0.840171 -0.856168 12 6 0 -1.355622 -0.897329 1.276394 13 1 0 -1.439040 -0.206900 2.116594 14 1 0 -0.501038 -1.551293 1.445091 15 1 0 -2.250634 -1.514549 1.232611 16 8 0 1.537565 -0.634930 -0.693171 17 8 0 2.754999 -1.297711 -0.365497 18 1 0 2.434028 -2.178231 -0.148178 19 8 0 -2.406153 0.605184 -0.312136 20 8 0 -3.393172 -0.171441 -0.644812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0782551 0.7745971 0.7109260 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 490.9744500861 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 = 490.9626292883 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000147 -0.000017 -0.000010 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) = -497.865556644 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.000001518 0.000004430 0.000000210 2 6 -0.000002128 -0.000001650 -0.000002975 3 1 0.000000046 0.000000496 -0.000002723 4 1 0.000003225 0.000000118 -0.000000410 5 6 -0.000005709 -0.000006096 -0.000000465 6 1 0.000001419 0.000000816 -0.000000479 7 6 0.000000169 -0.000001845 0.000001292 8 1 -0.000000192 0.000001278 -0.000003023 9 1 -0.000001506 0.000000603 -0.000001206 10 6 0.000003038 0.000005149 0.000003565 11 1 0.000001560 -0.000002264 -0.000000855 12 6 0.000003118 -0.000000006 0.000001818 13 1 0.000001428 0.000001699 0.000002837 14 1 0.000002124 -0.000001963 0.000002517 15 1 -0.000000995 -0.000000052 0.000001418 16 8 -0.000003026 0.000001291 -0.000002462 17 8 0.000006858 0.000003171 0.000000077 18 1 -0.000003126 -0.000006144 0.000001994 19 8 -0.000019794 -0.000013629 -0.000006351 20 8 0.000011971 0.000014600 0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019794 RMS 0.000004790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019271 RMS 0.000002901 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= 1.85D-09 DEPred=-1.26D-08 R=-1.47D-01 Trust test=-1.47D-01 RLast= 2.37D-03 DXMaxT set to 2.18D-01 ITU= -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00323 0.00412 0.00424 0.00451 Eigenvalues --- 0.00626 0.01150 0.03407 0.03936 0.04302 Eigenvalues --- 0.04830 0.04967 0.05316 0.05646 0.05654 Eigenvalues --- 0.05702 0.05744 0.07459 0.08197 0.08543 Eigenvalues --- 0.12337 0.15753 0.15979 0.16000 0.16022 Eigenvalues --- 0.16092 0.16136 0.16463 0.16679 0.17439 Eigenvalues --- 0.19291 0.19703 0.22528 0.24849 0.28099 Eigenvalues --- 0.29253 0.29813 0.31334 0.32798 0.33850 Eigenvalues --- 0.33974 0.34040 0.34070 0.34127 0.34199 Eigenvalues --- 0.34338 0.34380 0.34581 0.36025 0.37363 Eigenvalues --- 0.39471 0.43846 0.53914 0.58920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.33058134D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14097 -0.13078 -0.01826 0.00679 0.00127 Iteration 1 RMS(Cart)= 0.00021456 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06026 0.00000 0.00000 0.00001 0.00001 2.06027 R2 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R3 2.05505 0.00000 0.00000 0.00001 0.00000 2.05505 R4 2.86647 0.00000 -0.00001 0.00001 0.00000 2.86647 R5 2.06922 0.00000 0.00000 0.00000 -0.00001 2.06922 R6 2.87556 0.00000 0.00000 0.00000 -0.00001 2.87555 R7 2.69404 0.00000 0.00001 0.00001 0.00001 2.69405 R8 2.06229 0.00000 0.00000 0.00001 0.00000 2.06229 R9 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R10 2.87167 0.00000 0.00000 -0.00001 -0.00001 2.87166 R11 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R12 2.85887 0.00000 -0.00001 0.00001 0.00001 2.85887 R13 2.76280 0.00001 0.00000 0.00003 0.00002 2.76282 R14 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R15 2.05836 0.00000 0.00000 0.00001 0.00001 2.05837 R16 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R17 2.69164 0.00001 0.00000 0.00001 0.00001 2.69166 R18 1.81804 0.00001 -0.00001 0.00002 0.00000 1.81804 R19 2.45521 -0.00002 -0.00002 -0.00002 -0.00004 2.45517 A1 1.89714 0.00000 0.00000 -0.00001 -0.00001 1.89712 A2 1.89234 0.00000 0.00000 -0.00001 -0.00001 1.89233 A3 1.92048 0.00000 -0.00001 0.00002 0.00001 1.92049 A4 1.89832 0.00000 0.00000 0.00000 0.00000 1.89832 A5 1.92585 0.00000 0.00001 0.00000 0.00000 1.92585 A6 1.92900 0.00000 0.00001 0.00001 0.00001 1.92902 A7 1.91299 0.00000 0.00001 0.00000 0.00000 1.91299 A8 1.95540 0.00000 0.00000 0.00000 0.00000 1.95540 A9 1.95144 0.00000 0.00000 0.00000 0.00000 1.95143 A10 1.92171 0.00000 0.00000 0.00000 0.00000 1.92172 A11 1.88810 0.00000 -0.00001 0.00000 -0.00001 1.88809 A12 1.83188 0.00000 0.00000 0.00001 0.00001 1.83189 A13 1.90343 0.00000 0.00000 0.00001 0.00001 1.90344 A14 1.88059 0.00000 0.00001 0.00000 0.00001 1.88060 A15 1.99726 0.00000 0.00000 -0.00001 -0.00001 1.99725 A16 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A17 1.90413 0.00000 0.00000 0.00002 0.00002 1.90415 A18 1.90205 0.00000 0.00000 -0.00002 -0.00003 1.90202 A19 1.93790 0.00000 0.00001 -0.00001 0.00000 1.93790 A20 2.00853 0.00000 0.00000 -0.00001 -0.00001 2.00852 A21 1.81915 0.00000 0.00000 0.00000 0.00000 1.81915 A22 1.93225 0.00000 0.00000 -0.00001 -0.00001 1.93224 A23 1.84884 0.00000 0.00000 0.00001 0.00001 1.84885 A24 1.90677 0.00000 -0.00001 0.00003 0.00003 1.90680 A25 1.93689 0.00000 0.00001 0.00001 0.00002 1.93691 A26 1.92081 0.00000 -0.00001 0.00001 0.00000 1.92081 A27 1.91680 0.00000 0.00000 -0.00001 -0.00001 1.91679 A28 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A29 1.90411 0.00000 0.00000 0.00000 0.00000 1.90411 A30 1.88706 0.00000 0.00000 0.00000 -0.00001 1.88705 A31 1.88811 0.00000 -0.00001 0.00000 -0.00001 1.88811 A32 1.76469 0.00000 0.00000 -0.00001 -0.00001 1.76469 A33 1.95709 0.00001 -0.00001 0.00004 0.00004 1.95713 D1 -1.04157 0.00000 -0.00002 -0.00004 -0.00006 -1.04163 D2 1.09711 0.00000 -0.00001 -0.00005 -0.00006 1.09705 D3 -3.13513 0.00000 -0.00002 -0.00004 -0.00005 -3.13518 D4 -3.13497 0.00000 -0.00001 -0.00004 -0.00005 -3.13502 D5 -0.99628 0.00000 -0.00001 -0.00005 -0.00005 -0.99633 D6 1.05466 0.00000 -0.00001 -0.00003 -0.00004 1.05462 D7 1.04787 0.00000 -0.00002 -0.00004 -0.00006 1.04780 D8 -3.09663 0.00000 -0.00001 -0.00004 -0.00006 -3.09669 D9 -1.04569 0.00000 -0.00002 -0.00003 -0.00005 -1.04574 D10 0.98465 0.00000 -0.00001 0.00000 -0.00001 0.98465 D11 -1.04238 0.00000 -0.00001 -0.00001 -0.00002 -1.04239 D12 3.12256 0.00000 -0.00001 0.00003 0.00002 3.12258 D13 3.11837 0.00000 0.00000 0.00000 0.00000 3.11837 D14 1.09134 0.00000 0.00000 -0.00001 -0.00001 1.09133 D15 -1.02691 0.00000 0.00000 0.00002 0.00002 -1.02689 D16 -1.13651 0.00000 -0.00001 0.00000 -0.00001 -1.13652 D17 3.11964 0.00000 -0.00001 -0.00001 -0.00002 3.11962 D18 1.00139 0.00000 -0.00001 0.00002 0.00002 1.00141 D19 1.13831 0.00000 0.00003 0.00002 0.00005 1.13836 D20 -0.96978 0.00000 0.00002 0.00003 0.00005 -0.96973 D21 -3.02112 0.00000 0.00003 0.00003 0.00005 -3.02106 D22 -1.18490 0.00000 -0.00008 -0.00019 -0.00027 -1.18518 D23 1.02727 0.00000 -0.00007 -0.00023 -0.00030 1.02696 D24 3.11500 0.00000 -0.00008 -0.00020 -0.00028 3.11472 D25 0.95262 0.00000 -0.00008 -0.00017 -0.00025 0.95237 D26 -3.11840 0.00000 -0.00007 -0.00021 -0.00028 -3.11868 D27 -1.03067 0.00000 -0.00008 -0.00017 -0.00025 -1.03092 D28 2.99188 0.00000 -0.00008 -0.00018 -0.00026 2.99162 D29 -1.07914 0.00000 -0.00007 -0.00022 -0.00029 -1.07943 D30 1.00859 0.00000 -0.00008 -0.00018 -0.00026 1.00833 D31 0.88467 0.00000 -0.00006 -0.00009 -0.00016 0.88451 D32 -1.21625 0.00000 -0.00007 -0.00010 -0.00017 -1.21642 D33 2.99144 0.00000 -0.00006 -0.00009 -0.00015 2.99129 D34 3.09972 0.00000 -0.00005 -0.00013 -0.00018 3.09953 D35 0.99879 0.00000 -0.00005 -0.00014 -0.00020 0.99860 D36 -1.07670 0.00000 -0.00004 -0.00013 -0.00017 -1.07688 D37 -1.15391 0.00000 -0.00006 -0.00011 -0.00017 -1.15407 D38 3.02836 0.00000 -0.00006 -0.00012 -0.00018 3.02818 D39 0.95286 0.00000 -0.00005 -0.00011 -0.00016 0.95270 D40 2.88978 0.00000 0.00001 -0.00005 -0.00005 2.88973 D41 0.84386 0.00000 0.00000 -0.00004 -0.00004 0.84381 D42 -1.23814 0.00000 0.00000 -0.00005 -0.00004 -1.23818 D43 1.98167 0.00000 0.00008 -0.00005 0.00003 1.98170 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.152657D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4256 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.092 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5196 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5128 -DE/DX = 0.0 ! ! R13 R(10,19) 1.462 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4244 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.698 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.423 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0351 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7658 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3429 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5238 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.606 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.0362 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8091 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1061 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1799 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.9592 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0584 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.7498 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.4348 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2806 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.0988 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9794 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0337 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.0803 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.2296 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.71 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9308 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2499 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9755 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.0541 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.8246 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7087 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0973 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1204 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.181 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1096 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.133 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.6777 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.8599 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.6296 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.6203 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.0827 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.4278 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.0383 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.4241 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.9136 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.4165 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -59.7238 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.9094 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.6695 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 62.5292 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -58.8377 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.1173 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 178.7424 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 57.3756 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.2204 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.5645 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.0973 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -67.8899 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 58.858 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 178.4761 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 54.581 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -178.671 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -59.053 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 171.4219 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -61.8302 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 57.7879 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 50.6879 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -69.6861 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 171.3967 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.6006 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.2267 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.6906 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.114 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 173.5121 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.5948 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 165.5722 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 48.3494 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -70.94 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 113.5415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.152166 2.229369 0.955630 2 6 0 2.354156 1.459765 0.210284 3 1 0 2.356227 1.921604 -0.777235 4 1 0 3.340141 1.043969 0.404107 5 6 0 1.295999 0.375372 0.283060 6 1 0 1.299807 -0.075329 1.280981 7 6 0 -0.091069 0.908248 -0.044949 8 1 0 -0.069734 1.374012 -1.031650 9 1 0 -0.326412 1.691604 0.678505 10 6 0 -1.190801 -0.140013 -0.013617 11 1 0 -1.070142 -0.857154 -0.823529 12 6 0 -1.360647 -0.851885 1.310429 13 1 0 -1.439634 -0.137283 2.130606 14 1 0 -0.508075 -1.503899 1.496009 15 1 0 -2.258004 -1.466781 1.286353 16 8 0 1.528994 -0.656965 -0.672133 17 8 0 2.744742 -1.314570 -0.328175 18 1 0 2.421053 -2.187280 -0.084930 19 8 0 -2.409294 0.608231 -0.318370 20 8 0 -3.399895 -0.173964 -0.626436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090244 0.000000 3 H 1.771774 1.090180 0.000000 4 H 1.766532 1.087483 1.770282 0.000000 5 C 2.150041 1.516873 2.153868 2.154111 0.000000 6 H 2.478710 2.148153 3.056145 2.486906 1.094985 7 C 2.789018 2.519612 2.748162 3.463131 1.521679 8 H 3.101251 2.724885 2.499975 3.714509 2.142656 9 H 2.551341 2.731012 3.060823 3.733409 2.126279 10 C 4.210563 3.895657 4.173103 4.701675 2.556915 11 H 4.803676 4.261772 4.411762 4.957011 2.888301 12 C 4.686136 4.511520 5.085837 5.149087 3.101518 13 H 4.458995 4.542141 5.206066 5.217510 3.340648 14 H 4.615863 4.316105 5.010583 4.742642 2.873602 15 H 5.763722 5.567281 6.085283 6.198504 4.126870 16 O 3.371777 2.437231 2.710051 2.707715 1.425623 17 O 3.815599 2.852968 3.290200 2.540362 2.308325 18 H 4.545531 3.659585 4.167303 3.394827 2.822826 19 O 5.005805 4.867755 4.964443 5.811011 3.761002 20 O 6.253345 6.039725 6.127568 6.926289 4.814600 6 7 8 9 10 6 H 0.000000 7 C 2.158716 0.000000 8 H 3.053604 1.091315 0.000000 9 H 2.475807 1.091980 1.758232 0.000000 10 C 2.807721 1.519620 2.141368 2.140333 0.000000 11 H 3.264486 2.163658 2.454023 3.050477 1.088489 12 C 2.771628 2.558701 3.479426 2.817501 1.512847 13 H 2.868839 2.764924 3.763044 2.587023 2.158615 14 H 2.314193 2.892560 3.855331 3.303416 2.145989 15 H 3.820233 3.479760 4.269867 3.751789 2.142231 16 O 2.050727 2.338345 2.609608 3.283677 2.845728 17 O 2.492576 3.614271 3.955329 4.413895 4.119105 18 H 2.753769 3.986810 4.447820 4.814265 4.152334 19 O 4.096658 2.353494 2.562953 2.550657 1.462009 20 O 5.072984 3.529538 3.694645 3.824855 2.292771 11 12 13 14 15 11 H 0.000000 12 C 2.153647 0.000000 13 H 3.062949 1.090682 0.000000 14 H 2.472742 1.089239 1.771484 0.000000 15 H 2.496850 1.088083 1.774840 1.762834 0.000000 16 O 2.611227 3.509783 4.115601 3.093185 4.339680 17 O 3.874008 4.444470 4.994057 3.734208 5.259023 18 H 3.808308 4.246359 4.900612 3.397966 4.928804 19 O 2.048382 2.425817 2.737429 3.371602 2.627489 20 O 2.435846 2.893018 3.383083 3.825719 2.575665 16 17 18 19 20 16 O 0.000000 17 O 1.424357 0.000000 18 H 1.866130 0.962063 0.000000 19 O 4.151624 5.501031 5.585842 0.000000 20 O 4.952709 6.256717 6.183050 1.299240 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 2.146482 2.205658 1.018306 2 6 0 2.352944 1.458548 0.251605 3 1 0 2.355440 1.948597 -0.722222 4 1 0 3.340045 1.040953 0.435636 5 6 0 1.298667 0.368655 0.290772 6 1 0 1.301987 -0.110539 1.275330 7 6 0 -0.089657 0.905675 -0.024935 8 1 0 -0.067914 1.399695 -0.997787 9 1 0 -0.329475 1.667040 0.720203 10 6 0 -1.185553 -0.147061 -0.026250 11 1 0 -1.060475 -0.840171 -0.856168 12 6 0 -1.355622 -0.897329 1.276394 13 1 0 -1.439040 -0.206900 2.116594 14 1 0 -0.501038 -1.551293 1.445091 15 1 0 -2.250634 -1.514549 1.232611 16 8 0 1.537565 -0.634930 -0.693171 17 8 0 2.754999 -1.297711 -0.365497 18 1 0 2.434028 -2.178231 -0.148178 19 8 0 -2.406153 0.605184 -0.312136 20 8 0 -3.393172 -0.171441 -0.644812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0782551 0.7745971 0.7109260 ********************************************************************** 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 -- -19.37122 -19.32334 -19.32069 -19.32025 -10.35849 Alpha occ. eigenvalues -- -10.35728 -10.30574 -10.29253 -10.28310 -1.30670 Alpha occ. eigenvalues -- -1.24766 -1.03523 -0.99244 -0.89047 -0.85539 Alpha occ. eigenvalues -- -0.80659 -0.72399 -0.68969 -0.64051 -0.61891 Alpha occ. eigenvalues -- -0.60591 -0.59746 -0.58769 -0.54331 -0.53761 Alpha occ. eigenvalues -- -0.51076 -0.49946 -0.49854 -0.49068 -0.47656 Alpha occ. eigenvalues -- -0.45134 -0.44256 -0.43351 -0.40165 -0.36649 Alpha occ. eigenvalues -- -0.36541 -0.36283 Alpha virt. eigenvalues -- 0.02531 0.03268 0.03798 0.04207 0.05269 Alpha virt. eigenvalues -- 0.05657 0.05837 0.05939 0.06820 0.07762 Alpha virt. eigenvalues -- 0.08280 0.09553 0.10226 0.10714 0.11157 Alpha virt. eigenvalues -- 0.11482 0.12052 0.12447 0.12764 0.13332 Alpha virt. eigenvalues -- 0.13345 0.13852 0.14190 0.14592 0.15091 Alpha virt. eigenvalues -- 0.15480 0.15690 0.16058 0.17211 0.17554 Alpha virt. eigenvalues -- 0.17684 0.19305 0.19619 0.20084 0.20531 Alpha virt. eigenvalues -- 0.21156 0.21517 0.22168 0.22550 0.22929 Alpha virt. eigenvalues -- 0.23212 0.23883 0.24218 0.25322 0.25536 Alpha virt. eigenvalues -- 0.25809 0.26118 0.26462 0.26836 0.27716 Alpha virt. eigenvalues -- 0.28192 0.28854 0.29192 0.29390 0.30455 Alpha virt. eigenvalues -- 0.30684 0.31759 0.32133 0.32559 0.33030 Alpha virt. eigenvalues -- 0.33328 0.34140 0.34238 0.34558 0.35436 Alpha virt. eigenvalues -- 0.35878 0.36563 0.36754 0.37412 0.37687 Alpha virt. eigenvalues -- 0.38393 0.38753 0.39174 0.39611 0.39730 Alpha virt. eigenvalues -- 0.40260 0.40870 0.41297 0.42262 0.42604 Alpha virt. eigenvalues -- 0.42796 0.43421 0.43837 0.44262 0.44866 Alpha virt. eigenvalues -- 0.44929 0.45098 0.46012 0.46351 0.46788 Alpha virt. eigenvalues -- 0.47178 0.47707 0.47964 0.49148 0.49944 Alpha virt. eigenvalues -- 0.50388 0.50595 0.51839 0.52132 0.52663 Alpha virt. eigenvalues -- 0.53158 0.53905 0.54082 0.54874 0.55737 Alpha virt. eigenvalues -- 0.55992 0.56668 0.57263 0.58162 0.58805 Alpha virt. eigenvalues -- 0.59434 0.59917 0.60448 0.61089 0.61805 Alpha virt. eigenvalues -- 0.61901 0.63759 0.64125 0.64387 0.65202 Alpha virt. eigenvalues -- 0.65272 0.67053 0.67256 0.68690 0.69009 Alpha virt. eigenvalues -- 0.69845 0.70686 0.71488 0.71964 0.73079 Alpha virt. eigenvalues -- 0.73225 0.74464 0.75189 0.75621 0.76036 Alpha virt. eigenvalues -- 0.76683 0.77459 0.77926 0.79038 0.79330 Alpha virt. eigenvalues -- 0.79558 0.80847 0.81864 0.82088 0.83106 Alpha virt. eigenvalues -- 0.83662 0.84041 0.84544 0.85654 0.85679 Alpha virt. eigenvalues -- 0.86142 0.86322 0.87079 0.87535 0.88004 Alpha virt. eigenvalues -- 0.89168 0.89586 0.89919 0.90748 0.91158 Alpha virt. eigenvalues -- 0.92233 0.92577 0.93899 0.94568 0.94854 Alpha virt. eigenvalues -- 0.95139 0.95556 0.96061 0.97573 0.98198 Alpha virt. eigenvalues -- 0.98558 0.98989 0.99354 0.99843 1.00471 Alpha virt. eigenvalues -- 1.01066 1.02067 1.02483 1.03136 1.03690 Alpha virt. eigenvalues -- 1.04233 1.04943 1.05391 1.06271 1.07292 Alpha virt. eigenvalues -- 1.07923 1.08685 1.09324 1.10515 1.10714 Alpha virt. eigenvalues -- 1.10961 1.11995 1.12412 1.13612 1.14194 Alpha virt. eigenvalues -- 1.14675 1.15333 1.16729 1.17459 1.17713 Alpha virt. eigenvalues -- 1.18003 1.19249 1.19614 1.20393 1.21609 Alpha virt. eigenvalues -- 1.22036 1.22048 1.24212 1.24399 1.24693 Alpha virt. eigenvalues -- 1.25833 1.27243 1.27760 1.29910 1.30049 Alpha virt. eigenvalues -- 1.30523 1.31557 1.32541 1.34187 1.34820 Alpha virt. eigenvalues -- 1.35483 1.36208 1.36787 1.37441 1.38699 Alpha virt. eigenvalues -- 1.39312 1.39568 1.40369 1.40939 1.41660 Alpha virt. eigenvalues -- 1.42365 1.43262 1.44822 1.45761 1.46350 Alpha virt. eigenvalues -- 1.47133 1.47583 1.48182 1.49231 1.49714 Alpha virt. eigenvalues -- 1.50831 1.51392 1.52384 1.53571 1.54439 Alpha virt. eigenvalues -- 1.55509 1.56531 1.56856 1.57240 1.58169 Alpha virt. eigenvalues -- 1.58576 1.59071 1.59582 1.60225 1.60555 Alpha virt. eigenvalues -- 1.60930 1.61716 1.62898 1.63492 1.63878 Alpha virt. eigenvalues -- 1.65357 1.65520 1.66059 1.67252 1.67564 Alpha virt. eigenvalues -- 1.68388 1.69511 1.69892 1.71215 1.72565 Alpha virt. eigenvalues -- 1.73378 1.74265 1.74858 1.75851 1.76143 Alpha virt. eigenvalues -- 1.77220 1.78065 1.78398 1.79575 1.79986 Alpha virt. eigenvalues -- 1.81898 1.82625 1.83478 1.83922 1.85369 Alpha virt. eigenvalues -- 1.85781 1.87061 1.87970 1.88109 1.89048 Alpha virt. eigenvalues -- 1.90942 1.91380 1.92445 1.94066 1.94559 Alpha virt. eigenvalues -- 1.95424 1.96244 1.97641 1.98510 1.99642 Alpha virt. eigenvalues -- 2.01095 2.02237 2.03414 2.05033 2.05107 Alpha virt. eigenvalues -- 2.06674 2.06886 2.08545 2.09247 2.10117 Alpha virt. eigenvalues -- 2.10761 2.11606 2.12229 2.13310 2.14653 Alpha virt. eigenvalues -- 2.15325 2.15921 2.16957 2.17843 2.18835 Alpha virt. eigenvalues -- 2.20470 2.20725 2.21303 2.23694 2.24038 Alpha virt. eigenvalues -- 2.24939 2.25468 2.27382 2.27909 2.30023 Alpha virt. eigenvalues -- 2.30511 2.32149 2.33251 2.34327 2.36145 Alpha virt. eigenvalues -- 2.36846 2.38101 2.41289 2.41677 2.42165 Alpha virt. eigenvalues -- 2.42917 2.43427 2.44607 2.46833 2.47934 Alpha virt. eigenvalues -- 2.49159 2.49621 2.51090 2.52158 2.53099 Alpha virt. eigenvalues -- 2.56760 2.57589 2.59602 2.60710 2.63981 Alpha virt. eigenvalues -- 2.65033 2.66935 2.67896 2.69319 2.70437 Alpha virt. eigenvalues -- 2.72595 2.73447 2.74707 2.78229 2.78403 Alpha virt. eigenvalues -- 2.79607 2.83659 2.85418 2.87446 2.88986 Alpha virt. eigenvalues -- 2.92019 2.92198 2.92536 2.97200 2.97752 Alpha virt. eigenvalues -- 3.01015 3.02466 3.03131 3.05601 3.08462 Alpha virt. eigenvalues -- 3.11628 3.12636 3.14807 3.18219 3.19672 Alpha virt. eigenvalues -- 3.21343 3.23611 3.24707 3.25790 3.27638 Alpha virt. eigenvalues -- 3.29617 3.31135 3.31840 3.33759 3.34288 Alpha virt. eigenvalues -- 3.35064 3.38131 3.39257 3.41332 3.42422 Alpha virt. eigenvalues -- 3.43457 3.44837 3.46080 3.48844 3.48926 Alpha virt. eigenvalues -- 3.49465 3.50328 3.50966 3.52847 3.53769 Alpha virt. eigenvalues -- 3.55222 3.57189 3.57331 3.60041 3.61345 Alpha virt. eigenvalues -- 3.62255 3.63977 3.64925 3.66728 3.67781 Alpha virt. eigenvalues -- 3.69388 3.70027 3.71570 3.72019 3.73505 Alpha virt. eigenvalues -- 3.74901 3.76386 3.76777 3.77336 3.77531 Alpha virt. eigenvalues -- 3.79865 3.82620 3.84175 3.84791 3.86348 Alpha virt. eigenvalues -- 3.86487 3.88491 3.89320 3.91124 3.92655 Alpha virt. eigenvalues -- 3.94323 3.95176 3.96502 3.99457 4.00183 Alpha virt. eigenvalues -- 4.01512 4.03395 4.04409 4.05292 4.07081 Alpha virt. eigenvalues -- 4.08177 4.08673 4.09747 4.10542 4.11616 Alpha virt. eigenvalues -- 4.12846 4.15327 4.15723 4.17483 4.19051 Alpha virt. eigenvalues -- 4.19706 4.22549 4.23398 4.24269 4.25919 Alpha virt. eigenvalues -- 4.28520 4.30266 4.32260 4.33193 4.35081 Alpha virt. eigenvalues -- 4.35280 4.36680 4.37107 4.39665 4.41336 Alpha virt. eigenvalues -- 4.43663 4.45987 4.46891 4.47113 4.50254 Alpha virt. eigenvalues -- 4.51425 4.54577 4.55007 4.56414 4.57109 Alpha virt. eigenvalues -- 4.57996 4.59895 4.60422 4.62642 4.62893 Alpha virt. eigenvalues -- 4.64637 4.67474 4.67621 4.68561 4.70336 Alpha virt. eigenvalues -- 4.73306 4.73692 4.76531 4.77893 4.78942 Alpha virt. eigenvalues -- 4.82504 4.83047 4.85197 4.87166 4.88642 Alpha virt. eigenvalues -- 4.91194 4.93126 4.93653 4.95456 4.96335 Alpha virt. eigenvalues -- 4.99008 5.00181 5.01640 5.03837 5.04049 Alpha virt. eigenvalues -- 5.06970 5.07422 5.08701 5.10355 5.12847 Alpha virt. eigenvalues -- 5.13477 5.16147 5.17327 5.18751 5.19653 Alpha virt. eigenvalues -- 5.21062 5.21904 5.24578 5.25145 5.26420 Alpha virt. eigenvalues -- 5.27304 5.29249 5.30688 5.33416 5.35167 Alpha virt. eigenvalues -- 5.36267 5.38973 5.42755 5.44658 5.46290 Alpha virt. eigenvalues -- 5.51317 5.53161 5.54348 5.56749 5.59748 Alpha virt. eigenvalues -- 5.62170 5.65568 5.67196 5.68917 5.71311 Alpha virt. eigenvalues -- 5.73707 5.78780 5.81654 5.87701 5.88530 Alpha virt. eigenvalues -- 5.89734 5.92361 5.93790 5.95045 5.96746 Alpha virt. eigenvalues -- 6.00024 6.01493 6.04647 6.08839 6.10491 Alpha virt. eigenvalues -- 6.15071 6.19729 6.23546 6.26263 6.27993 Alpha virt. eigenvalues -- 6.29675 6.30983 6.32779 6.39899 6.41174 Alpha virt. eigenvalues -- 6.43389 6.44524 6.47597 6.49024 6.55762 Alpha virt. eigenvalues -- 6.56980 6.58850 6.59483 6.61774 6.63543 Alpha virt. eigenvalues -- 6.65446 6.69428 6.70096 6.70627 6.76028 Alpha virt. eigenvalues -- 6.76707 6.80258 6.83367 6.89696 6.92100 Alpha virt. eigenvalues -- 6.93294 6.94409 6.95300 6.98588 6.99739 Alpha virt. eigenvalues -- 7.04118 7.09687 7.10801 7.16886 7.18041 Alpha virt. eigenvalues -- 7.21411 7.25271 7.26683 7.28795 7.34853 Alpha virt. eigenvalues -- 7.38425 7.47684 7.48587 7.60683 7.72305 Alpha virt. eigenvalues -- 7.81692 7.84013 7.97051 8.20853 8.31928 Alpha virt. eigenvalues -- 8.37753 13.43531 14.83341 14.96316 15.54510 Alpha virt. eigenvalues -- 17.35760 17.62896 17.66406 18.04592 19.08951 Beta occ. eigenvalues -- -19.36231 -19.32334 -19.32069 -19.30343 -10.35883 Beta occ. eigenvalues -- -10.35730 -10.30572 -10.29229 -10.28310 -1.27824 Beta occ. eigenvalues -- -1.24765 -1.03487 -0.96817 -0.88152 -0.84716 Beta occ. eigenvalues -- -0.80547 -0.71828 -0.68777 -0.63844 -0.60525 Beta occ. eigenvalues -- -0.60190 -0.58686 -0.56296 -0.53765 -0.51813 Beta occ. eigenvalues -- -0.50576 -0.49796 -0.49301 -0.48123 -0.47447 Beta occ. eigenvalues -- -0.44204 -0.43664 -0.42900 -0.40136 -0.36512 Beta occ. eigenvalues -- -0.34708 Beta virt. eigenvalues -- -0.02977 0.02553 0.03273 0.03817 0.04245 Beta virt. eigenvalues -- 0.05308 0.05690 0.05903 0.05960 0.06822 Beta virt. eigenvalues -- 0.07815 0.08319 0.09580 0.10270 0.10760 Beta virt. eigenvalues -- 0.11168 0.11508 0.12068 0.12498 0.12838 Beta virt. eigenvalues -- 0.13375 0.13410 0.14032 0.14227 0.14602 Beta virt. eigenvalues -- 0.15137 0.15561 0.15737 0.16083 0.17365 Beta virt. eigenvalues -- 0.17575 0.17856 0.19367 0.19645 0.20125 Beta virt. eigenvalues -- 0.20610 0.21253 0.21703 0.22206 0.22619 Beta virt. eigenvalues -- 0.22961 0.23893 0.24102 0.24294 0.25505 Beta virt. eigenvalues -- 0.25600 0.25849 0.26274 0.26633 0.26939 Beta virt. eigenvalues -- 0.27811 0.28200 0.28877 0.29213 0.29484 Beta virt. eigenvalues -- 0.30531 0.30740 0.31803 0.32256 0.32778 Beta virt. eigenvalues -- 0.33110 0.33390 0.34205 0.34291 0.34641 Beta virt. eigenvalues -- 0.35452 0.35915 0.36595 0.36793 0.37439 Beta virt. eigenvalues -- 0.37691 0.38456 0.38767 0.39185 0.39645 Beta virt. eigenvalues -- 0.39775 0.40315 0.40906 0.41312 0.42276 Beta virt. eigenvalues -- 0.42630 0.42815 0.43467 0.43857 0.44300 Beta virt. eigenvalues -- 0.44896 0.44946 0.45123 0.46030 0.46392 Beta virt. eigenvalues -- 0.46818 0.47219 0.47733 0.48028 0.49171 Beta virt. eigenvalues -- 0.49975 0.50419 0.50617 0.51863 0.52133 Beta virt. eigenvalues -- 0.52667 0.53196 0.53926 0.54119 0.54890 Beta virt. eigenvalues -- 0.55765 0.56030 0.56728 0.57279 0.58184 Beta virt. eigenvalues -- 0.58870 0.59446 0.59943 0.60509 0.61117 Beta virt. eigenvalues -- 0.61835 0.61957 0.63818 0.64161 0.64481 Beta virt. eigenvalues -- 0.65299 0.65378 0.67132 0.67310 0.68753 Beta virt. eigenvalues -- 0.69072 0.69914 0.70779 0.71609 0.71998 Beta virt. eigenvalues -- 0.73202 0.73271 0.74484 0.75253 0.75811 Beta virt. eigenvalues -- 0.76105 0.76787 0.77497 0.78053 0.79210 Beta virt. eigenvalues -- 0.79611 0.79819 0.80879 0.81942 0.82355 Beta virt. eigenvalues -- 0.83136 0.83675 0.84091 0.84588 0.85697 Beta virt. eigenvalues -- 0.85760 0.86180 0.86527 0.87128 0.87678 Beta virt. eigenvalues -- 0.88041 0.89323 0.89636 0.89990 0.90775 Beta virt. eigenvalues -- 0.91195 0.92262 0.92648 0.93944 0.94610 Beta virt. eigenvalues -- 0.94906 0.95205 0.95627 0.96127 0.97639 Beta virt. eigenvalues -- 0.98269 0.98603 0.99112 0.99383 0.99868 Beta virt. eigenvalues -- 1.00587 1.01101 1.02135 1.02497 1.03255 Beta virt. eigenvalues -- 1.03754 1.04294 1.05004 1.05485 1.06328 Beta virt. eigenvalues -- 1.07356 1.07963 1.08698 1.09443 1.10611 Beta virt. eigenvalues -- 1.10726 1.11014 1.12084 1.12444 1.13628 Beta virt. eigenvalues -- 1.14249 1.14708 1.15384 1.16869 1.17516 Beta virt. eigenvalues -- 1.17814 1.18034 1.19273 1.19642 1.20423 Beta virt. eigenvalues -- 1.21697 1.22058 1.22107 1.24239 1.24428 Beta virt. eigenvalues -- 1.24850 1.25872 1.27275 1.27789 1.29966 Beta virt. eigenvalues -- 1.30080 1.30622 1.31593 1.32620 1.34280 Beta virt. eigenvalues -- 1.34963 1.35555 1.36224 1.36803 1.37540 Beta virt. eigenvalues -- 1.38749 1.39342 1.39843 1.40398 1.41009 Beta virt. eigenvalues -- 1.41943 1.42405 1.43367 1.44863 1.45841 Beta virt. eigenvalues -- 1.46417 1.47304 1.47848 1.48249 1.49288 Beta virt. eigenvalues -- 1.49756 1.50942 1.51612 1.52515 1.53622 Beta virt. eigenvalues -- 1.54492 1.55536 1.56612 1.56906 1.57323 Beta virt. eigenvalues -- 1.58203 1.58613 1.59124 1.59625 1.60292 Beta virt. eigenvalues -- 1.60644 1.61041 1.61825 1.62975 1.63568 Beta virt. eigenvalues -- 1.63919 1.65402 1.65563 1.66127 1.67319 Beta virt. eigenvalues -- 1.67648 1.68425 1.69548 1.69985 1.71316 Beta virt. eigenvalues -- 1.72632 1.73424 1.74344 1.74906 1.75983 Beta virt. eigenvalues -- 1.76181 1.77371 1.78118 1.78470 1.79648 Beta virt. eigenvalues -- 1.80096 1.81940 1.82659 1.83520 1.83981 Beta virt. eigenvalues -- 1.85411 1.85893 1.87133 1.88021 1.88184 Beta virt. eigenvalues -- 1.89175 1.91045 1.91464 1.92508 1.94129 Beta virt. eigenvalues -- 1.94678 1.95577 1.96341 1.97840 1.98685 Beta virt. eigenvalues -- 1.99743 2.01512 2.02323 2.03638 2.05166 Beta virt. eigenvalues -- 2.05219 2.06820 2.07938 2.08674 2.09368 Beta virt. eigenvalues -- 2.10303 2.11087 2.11877 2.13376 2.13802 Beta virt. eigenvalues -- 2.14834 2.15569 2.16236 2.17190 2.18122 Beta virt. eigenvalues -- 2.19201 2.20734 2.21007 2.21510 2.24177 Beta virt. eigenvalues -- 2.24322 2.25292 2.25773 2.27620 2.28293 Beta virt. eigenvalues -- 2.30314 2.30875 2.32303 2.33479 2.34583 Beta virt. eigenvalues -- 2.36344 2.36978 2.38222 2.41470 2.41874 Beta virt. eigenvalues -- 2.42572 2.43159 2.43732 2.44875 2.47019 Beta virt. eigenvalues -- 2.48240 2.49303 2.49778 2.51273 2.52333 Beta virt. eigenvalues -- 2.53327 2.56990 2.58015 2.59789 2.60839 Beta virt. eigenvalues -- 2.64086 2.65273 2.67131 2.68069 2.69572 Beta virt. eigenvalues -- 2.70487 2.72779 2.73685 2.74928 2.78383 Beta virt. eigenvalues -- 2.78693 2.79857 2.83995 2.85669 2.87546 Beta virt. eigenvalues -- 2.89191 2.92269 2.92427 2.92988 2.97349 Beta virt. eigenvalues -- 2.97939 3.01363 3.02693 3.03263 3.05984 Beta virt. eigenvalues -- 3.08793 3.11763 3.12724 3.14950 3.18297 Beta virt. eigenvalues -- 3.19791 3.21543 3.23759 3.25041 3.26133 Beta virt. eigenvalues -- 3.28517 3.29740 3.31240 3.32048 3.33822 Beta virt. eigenvalues -- 3.34664 3.35319 3.38293 3.39355 3.41531 Beta virt. eigenvalues -- 3.42696 3.43558 3.44913 3.46101 3.48913 Beta virt. eigenvalues -- 3.49035 3.49559 3.50476 3.50980 3.52945 Beta virt. eigenvalues -- 3.53862 3.55294 3.57221 3.57358 3.60078 Beta virt. eigenvalues -- 3.61368 3.62278 3.64045 3.65005 3.66841 Beta virt. eigenvalues -- 3.67795 3.69424 3.70065 3.71624 3.72118 Beta virt. eigenvalues -- 3.73588 3.74963 3.76459 3.76789 3.77366 Beta virt. eigenvalues -- 3.77594 3.79893 3.82658 3.84224 3.84841 Beta virt. eigenvalues -- 3.86376 3.86518 3.88608 3.89367 3.91189 Beta virt. eigenvalues -- 3.92704 3.94372 3.95391 3.96557 3.99521 Beta virt. eigenvalues -- 4.00266 4.01559 4.03460 4.04528 4.05368 Beta virt. eigenvalues -- 4.07098 4.08229 4.08752 4.09828 4.10581 Beta virt. eigenvalues -- 4.11719 4.12927 4.15364 4.15757 4.17516 Beta virt. eigenvalues -- 4.19159 4.19847 4.22613 4.23568 4.24391 Beta virt. eigenvalues -- 4.26031 4.29035 4.30678 4.32353 4.33337 Beta virt. eigenvalues -- 4.35230 4.35468 4.37077 4.37946 4.40044 Beta virt. eigenvalues -- 4.41457 4.44531 4.46176 4.47029 4.47346 Beta virt. eigenvalues -- 4.50434 4.51518 4.54702 4.55474 4.56485 Beta virt. eigenvalues -- 4.57320 4.58161 4.59930 4.61539 4.62722 Beta virt. eigenvalues -- 4.63284 4.64704 4.67656 4.67836 4.68909 Beta virt. eigenvalues -- 4.70675 4.73359 4.73851 4.77122 4.77934 Beta virt. eigenvalues -- 4.79013 4.82616 4.83497 4.85381 4.87295 Beta virt. eigenvalues -- 4.88797 4.91571 4.93362 4.93697 4.95521 Beta virt. eigenvalues -- 4.96416 4.99062 5.00277 5.01777 5.03980 Beta virt. eigenvalues -- 5.04104 5.07031 5.07460 5.08738 5.10483 Beta virt. eigenvalues -- 5.12885 5.13513 5.16279 5.17343 5.18809 Beta virt. eigenvalues -- 5.19759 5.21114 5.21926 5.24597 5.25210 Beta virt. eigenvalues -- 5.26429 5.27357 5.29310 5.30735 5.33449 Beta virt. eigenvalues -- 5.35203 5.36301 5.39016 5.42829 5.44680 Beta virt. eigenvalues -- 5.46321 5.51360 5.53221 5.54383 5.56808 Beta virt. eigenvalues -- 5.59828 5.62236 5.65819 5.67223 5.68998 Beta virt. eigenvalues -- 5.71475 5.74294 5.78887 5.81724 5.87917 Beta virt. eigenvalues -- 5.88966 5.89891 5.92477 5.95003 5.95760 Beta virt. eigenvalues -- 5.97114 6.00261 6.02371 6.04814 6.09640 Beta virt. eigenvalues -- 6.10590 6.15119 6.23225 6.26035 6.27805 Beta virt. eigenvalues -- 6.28805 6.31305 6.31608 6.33288 6.40370 Beta virt. eigenvalues -- 6.41722 6.44577 6.45026 6.47958 6.51303 Beta virt. eigenvalues -- 6.55891 6.57623 6.59067 6.60710 6.62767 Beta virt. eigenvalues -- 6.65235 6.65790 6.69558 6.70644 6.72198 Beta virt. eigenvalues -- 6.76776 6.81960 6.83247 6.85100 6.89757 Beta virt. eigenvalues -- 6.93182 6.93784 6.95037 6.98066 7.00098 Beta virt. eigenvalues -- 7.01782 7.04507 7.09707 7.11044 7.19371 Beta virt. eigenvalues -- 7.19799 7.22620 7.25633 7.27548 7.31582 Beta virt. eigenvalues -- 7.35004 7.39701 7.47954 7.51396 7.60715 Beta virt. eigenvalues -- 7.72322 7.82287 7.84431 7.98268 8.20854 Beta virt. eigenvalues -- 8.32955 8.37757 13.46444 14.83767 14.97310 Beta virt. eigenvalues -- 15.54515 17.35753 17.62913 17.66396 18.04607 Beta virt. eigenvalues -- 19.08953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372742 0.423500 0.013682 -0.016020 -0.003248 -0.004081 2 C 0.423500 6.337293 0.374179 0.431906 -0.391131 -0.118731 3 H 0.013682 0.374179 0.403378 -0.018370 -0.013462 0.003641 4 H -0.016020 0.431906 -0.018370 0.400430 -0.041538 -0.035388 5 C -0.003248 -0.391131 -0.013462 -0.041538 5.761878 0.324902 6 H -0.004081 -0.118731 0.003641 -0.035388 0.324902 0.680639 7 C -0.013004 0.055963 -0.013035 0.006071 -0.090577 -0.035631 8 H -0.002565 -0.037912 -0.011828 -0.006097 -0.041313 0.050949 9 H -0.018530 -0.004700 -0.015510 0.011235 0.028121 -0.092906 10 C 0.008947 0.011505 0.010780 -0.001360 -0.067075 -0.017466 11 H -0.000676 0.007577 0.001392 0.000612 0.026911 -0.021677 12 C -0.000770 -0.010148 0.000929 -0.000764 -0.026378 0.023481 13 H 0.001022 0.004677 0.000563 -0.000191 -0.004849 0.014640 14 H -0.000073 -0.003470 -0.000596 0.000406 -0.002079 -0.018656 15 H 0.000006 -0.000772 -0.000087 -0.000129 -0.009620 0.005981 16 O 0.000381 0.058727 0.005645 0.004725 -0.087139 -0.034380 17 O 0.004690 0.054513 0.006085 -0.026683 -0.145579 0.026890 18 H -0.001458 -0.018317 0.000009 -0.001105 0.001533 0.032819 19 O 0.000078 -0.004071 -0.000951 -0.000037 0.002513 0.000329 20 O -0.000108 -0.001505 -0.000157 -0.000046 0.006081 0.000924 7 8 9 10 11 12 1 H -0.013004 -0.002565 -0.018530 0.008947 -0.000676 -0.000770 2 C 0.055963 -0.037912 -0.004700 0.011505 0.007577 -0.010148 3 H -0.013035 -0.011828 -0.015510 0.010780 0.001392 0.000929 4 H 0.006071 -0.006097 0.011235 -0.001360 0.000612 -0.000764 5 C -0.090577 -0.041313 0.028121 -0.067075 0.026911 -0.026378 6 H -0.035631 0.050949 -0.092906 -0.017466 -0.021677 0.023481 7 C 5.845933 0.501268 0.259981 -0.113096 -0.093098 0.097114 8 H 0.501268 0.662671 -0.194364 -0.113175 -0.090338 0.048245 9 H 0.259981 -0.194364 0.889900 -0.090308 0.072139 -0.115293 10 C -0.113096 -0.113175 -0.090308 6.067480 0.309958 -0.218123 11 H -0.093098 -0.090338 0.072139 0.309958 0.782673 -0.182654 12 C 0.097114 0.048245 -0.115293 -0.218123 -0.182654 6.160540 13 H -0.000168 0.006859 -0.051229 -0.039002 -0.009684 0.398437 14 H 0.000021 -0.000185 0.022249 0.080142 0.027712 0.261252 15 H 0.009501 0.008162 -0.016875 -0.114440 -0.090199 0.539369 16 O 0.057100 -0.006565 0.002178 -0.050300 -0.023130 0.003721 17 O -0.029939 -0.008042 -0.000036 0.006343 0.000449 -0.002873 18 H 0.005897 0.000655 -0.000179 -0.004829 -0.001736 0.004589 19 O -0.048010 -0.000479 -0.004029 -0.057592 -0.035932 0.069253 20 O -0.047002 -0.004687 -0.000202 -0.123504 0.089172 0.020721 13 14 15 16 17 18 1 H 0.001022 -0.000073 0.000006 0.000381 0.004690 -0.001458 2 C 0.004677 -0.003470 -0.000772 0.058727 0.054513 -0.018317 3 H 0.000563 -0.000596 -0.000087 0.005645 0.006085 0.000009 4 H -0.000191 0.000406 -0.000129 0.004725 -0.026683 -0.001105 5 C -0.004849 -0.002079 -0.009620 -0.087139 -0.145579 0.001533 6 H 0.014640 -0.018656 0.005981 -0.034380 0.026890 0.032819 7 C -0.000168 0.000021 0.009501 0.057100 -0.029939 0.005897 8 H 0.006859 -0.000185 0.008162 -0.006565 -0.008042 0.000655 9 H -0.051229 0.022249 -0.016875 0.002178 -0.000036 -0.000179 10 C -0.039002 0.080142 -0.114440 -0.050300 0.006343 -0.004829 11 H -0.009684 0.027712 -0.090199 -0.023130 0.000449 -0.001736 12 C 0.398437 0.261252 0.539369 0.003721 -0.002873 0.004589 13 H 0.415311 -0.042213 0.003161 -0.004451 0.000424 0.000052 14 H -0.042213 0.424015 -0.055428 0.015078 -0.002474 0.000040 15 H 0.003161 -0.055428 0.501453 -0.000126 -0.000485 0.000365 16 O -0.004451 0.015078 -0.000126 8.682196 -0.170753 0.014233 17 O 0.000424 -0.002474 -0.000485 -0.170753 8.419175 0.192600 18 H 0.000052 0.000040 0.000365 0.014233 0.192600 0.606935 19 O 0.029378 -0.012301 0.022473 0.006080 0.000317 0.000041 20 O 0.004766 -0.000209 -0.015982 0.002060 -0.000041 -0.000014 19 20 1 H 0.000078 -0.000108 2 C -0.004071 -0.001505 3 H -0.000951 -0.000157 4 H -0.000037 -0.000046 5 C 0.002513 0.006081 6 H 0.000329 0.000924 7 C -0.048010 -0.047002 8 H -0.000479 -0.004687 9 H -0.004029 -0.000202 10 C -0.057592 -0.123504 11 H -0.035932 0.089172 12 C 0.069253 0.020721 13 H 0.029378 0.004766 14 H -0.012301 -0.000209 15 H 0.022473 -0.015982 16 O 0.006080 0.002060 17 O 0.000317 -0.000041 18 H 0.000041 -0.000014 19 O 8.559902 -0.294112 20 O -0.294112 8.766971 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000980 0.000452 -0.000419 0.000521 0.000625 -0.000830 2 C 0.000452 0.001019 0.000334 -0.000126 -0.001883 0.000309 3 H -0.000419 0.000334 0.000811 -0.000352 -0.001110 -0.000255 4 H 0.000521 -0.000126 -0.000352 0.000380 0.000128 -0.000001 5 C 0.000625 -0.001883 -0.001110 0.000128 0.005006 0.000148 6 H -0.000830 0.000309 -0.000255 -0.000001 0.000148 -0.002055 7 C -0.000061 0.002087 0.000028 -0.000287 -0.013650 -0.000259 8 H -0.001010 0.000100 0.001853 -0.000116 -0.003563 -0.000585 9 H 0.001954 -0.002287 -0.000415 -0.000186 0.011967 0.004036 10 C 0.000234 0.000704 -0.000393 -0.000189 0.000353 0.003810 11 H 0.000147 -0.000383 -0.000025 -0.000065 0.001572 0.000990 12 C -0.000407 -0.000218 -0.000340 0.000203 0.000091 -0.003912 13 H -0.000098 0.000062 -0.000046 0.000026 0.000371 -0.000349 14 H -0.000011 -0.000104 0.000064 0.000018 -0.000816 0.000482 15 H -0.000035 0.000101 -0.000020 0.000015 0.000535 -0.000516 16 O -0.000055 0.000067 0.000123 -0.000020 -0.000910 -0.000147 17 O 0.000020 -0.000251 0.000029 0.000012 0.000109 -0.000233 18 H -0.000012 0.000036 0.000007 0.000008 -0.000087 -0.000056 19 O -0.000042 0.000029 0.000140 0.000019 -0.000694 -0.000099 20 O 0.000015 -0.000118 -0.000018 -0.000016 0.000650 0.000109 7 8 9 10 11 12 1 H -0.000061 -0.001010 0.001954 0.000234 0.000147 -0.000407 2 C 0.002087 0.000100 -0.002287 0.000704 -0.000383 -0.000218 3 H 0.000028 0.001853 -0.000415 -0.000393 -0.000025 -0.000340 4 H -0.000287 -0.000116 -0.000186 -0.000189 -0.000065 0.000203 5 C -0.013650 -0.003563 0.011967 0.000353 0.001572 0.000091 6 H -0.000259 -0.000585 0.004036 0.003810 0.000990 -0.003912 7 C 0.040040 0.012778 -0.007210 -0.027383 -0.013485 -0.001674 8 H 0.012778 0.024564 -0.010416 -0.023644 -0.003211 -0.001269 9 H -0.007210 -0.010416 -0.007938 -0.004647 -0.001913 0.012776 10 C -0.027383 -0.023644 -0.004647 0.014079 0.004383 0.019697 11 H -0.013485 -0.003211 -0.001913 0.004383 0.016741 0.004926 12 C -0.001674 -0.001269 0.012776 0.019697 0.004926 -0.004805 13 H 0.001343 -0.000972 0.002874 0.003751 0.002419 -0.010198 14 H 0.002674 0.001094 -0.002598 -0.012377 -0.005888 0.015030 15 H -0.003044 -0.000371 0.001920 0.014519 0.004500 -0.009499 16 O 0.000626 0.000783 0.000004 -0.001487 -0.000466 0.000372 17 O 0.000082 0.000127 -0.000030 -0.000213 -0.000121 -0.000108 18 H 0.000033 0.000030 0.000011 -0.000026 0.000039 -0.000083 19 O 0.026453 0.005024 0.002493 -0.013758 -0.011928 -0.016236 20 O -0.011192 -0.000327 -0.000478 0.007745 0.004413 0.002319 13 14 15 16 17 18 1 H -0.000098 -0.000011 -0.000035 -0.000055 0.000020 -0.000012 2 C 0.000062 -0.000104 0.000101 0.000067 -0.000251 0.000036 3 H -0.000046 0.000064 -0.000020 0.000123 0.000029 0.000007 4 H 0.000026 0.000018 0.000015 -0.000020 0.000012 0.000008 5 C 0.000371 -0.000816 0.000535 -0.000910 0.000109 -0.000087 6 H -0.000349 0.000482 -0.000516 -0.000147 -0.000233 -0.000056 7 C 0.001343 0.002674 -0.003044 0.000626 0.000082 0.000033 8 H -0.000972 0.001094 -0.000371 0.000783 0.000127 0.000030 9 H 0.002874 -0.002598 0.001920 0.000004 -0.000030 0.000011 10 C 0.003751 -0.012377 0.014519 -0.001487 -0.000213 -0.000026 11 H 0.002419 -0.005888 0.004500 -0.000466 -0.000121 0.000039 12 C -0.010198 0.015030 -0.009499 0.000372 -0.000108 -0.000083 13 H 0.003664 0.000808 -0.002932 -0.000147 -0.000042 -0.000004 14 H 0.000808 -0.009113 0.008469 0.000190 0.000130 0.000016 15 H -0.002932 0.008469 -0.013008 0.000054 -0.000032 -0.000020 16 O -0.000147 0.000190 0.000054 0.000486 0.000196 0.000026 17 O -0.000042 0.000130 -0.000032 0.000196 0.000232 0.000022 18 H -0.000004 0.000016 -0.000020 0.000026 0.000022 0.000037 19 O 0.005581 0.000640 -0.008123 0.000412 0.000029 -0.000005 20 O -0.005492 0.001430 0.004600 -0.000134 -0.000013 0.000011 19 20 1 H -0.000042 0.000015 2 C 0.000029 -0.000118 3 H 0.000140 -0.000018 4 H 0.000019 -0.000016 5 C -0.000694 0.000650 6 H -0.000099 0.000109 7 C 0.026453 -0.011192 8 H 0.005024 -0.000327 9 H 0.002493 -0.000478 10 C -0.013758 0.007745 11 H -0.011928 0.004413 12 C -0.016236 0.002319 13 H 0.005581 -0.005492 14 H 0.000640 0.001430 15 H -0.008123 0.004600 16 O 0.000412 -0.000134 17 O 0.000029 -0.000013 18 H -0.000005 0.000011 19 O 0.464045 -0.165123 20 O -0.165123 0.872517 Mulliken charges and spin densities: 1 2 1 H 0.235485 0.000006 2 C -1.169084 -0.000069 3 H 0.253712 -0.000005 4 H 0.292341 -0.000027 5 C 0.772047 -0.001159 6 H 0.213721 0.000587 7 C -0.355288 0.007899 8 H 0.238742 0.000867 9 H 0.318357 -0.000082 10 C 0.515114 -0.014843 11 H 0.230529 0.002643 12 C -1.070648 0.006666 13 H 0.272498 0.000617 14 H 0.306770 0.000136 15 H 0.213672 -0.002888 16 O -0.475279 -0.000027 17 O -0.324583 -0.000054 18 H 0.167870 -0.000020 19 O -0.232851 0.288856 20 O -0.403125 0.710898 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.387546 -0.000095 5 C 0.985769 -0.000572 7 C 0.201810 0.008684 10 C 0.745643 -0.012201 12 C -0.277708 0.004531 16 O -0.475279 -0.000027 17 O -0.156712 -0.000074 19 O -0.232851 0.288856 20 O -0.403125 0.710898 Electronic spatial extent (au): = 1627.9187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1382 Y= -0.5912 Z= 2.2363 Tot= 3.1500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0399 YY= -48.9479 ZZ= -54.7820 XY= 0.5060 XZ= -0.2284 YZ= -1.0760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4500 YY= 8.6421 ZZ= 2.8079 XY= 0.5060 XZ= -0.2284 YZ= -1.0760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.1273 YYY= -21.3315 ZZZ= -5.9709 XYY= 11.5970 XXY= -6.3489 XXZ= 13.4709 XZZ= -4.3804 YZZ= 0.5433 YYZ= -0.7925 XYZ= -2.1789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1606.4454 YYYY= -319.6346 ZZZZ= -205.6369 XXXY= -10.6596 XXXZ= -15.1072 YYYX= -56.8513 YYYZ= 4.4721 ZZZX= 4.8409 ZZZY= 3.2556 XXYY= -274.1738 XXZZ= -279.4366 YYZZ= -91.6143 XXYZ= -6.8427 YYXZ= 0.7626 ZZXY= -3.6876 N-N= 4.909626292883D+02 E-N=-2.148716300403D+03 KE= 4.950150928407D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01648 0.00588 0.00550 2 C(13) -0.00006 -0.07260 -0.02591 -0.02422 3 H(1) 0.00000 0.00307 0.00110 0.00103 4 H(1) -0.00001 -0.02781 -0.00992 -0.00927 5 C(13) -0.00064 -0.71414 -0.25482 -0.23821 6 H(1) 0.00005 0.23853 0.08511 0.07956 7 C(13) 0.00022 0.24490 0.08739 0.08169 8 H(1) -0.00006 -0.24720 -0.08821 -0.08246 9 H(1) -0.00014 -0.63204 -0.22553 -0.21083 10 C(13) -0.01023 -11.50565 -4.10550 -3.83787 11 H(1) 0.00311 13.90553 4.96184 4.63838 12 C(13) 0.00507 5.70313 2.03502 1.90236 13 H(1) -0.00020 -0.89165 -0.31816 -0.29742 14 H(1) -0.00016 -0.69770 -0.24896 -0.23273 15 H(1) -0.00032 -1.44121 -0.51426 -0.48073 16 O(17) 0.00061 -0.36682 -0.13089 -0.12236 17 O(17) -0.00006 0.03761 0.01342 0.01254 18 H(1) 0.00000 -0.00766 -0.00273 -0.00256 19 O(17) 0.03975 -24.09823 -8.59885 -8.03830 20 O(17) 0.03962 -24.01477 -8.56907 -8.01047 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001111 -0.000499 -0.000612 2 Atom 0.001495 -0.000748 -0.000747 3 Atom 0.001398 -0.000586 -0.000812 4 Atom 0.001014 -0.000518 -0.000496 5 Atom 0.002432 -0.001266 -0.001165 6 Atom 0.002316 -0.001427 -0.000888 7 Atom 0.008927 -0.005024 -0.003903 8 Atom 0.007249 -0.002956 -0.004294 9 Atom 0.004551 -0.002053 -0.002498 10 Atom 0.013747 -0.004888 -0.008859 11 Atom 0.012721 -0.002249 -0.010471 12 Atom -0.007321 0.002191 0.005129 13 Atom -0.002089 -0.004396 0.006486 14 Atom 0.002011 -0.000792 -0.001220 15 Atom -0.003141 0.001125 0.002016 16 Atom 0.002648 -0.001336 -0.001311 17 Atom 0.001468 -0.000777 -0.000690 18 Atom 0.001052 -0.000367 -0.000685 19 Atom -0.613063 -0.819651 1.432714 20 Atom -1.190861 -1.470217 2.661078 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000752 0.000555 0.000205 2 Atom 0.000436 0.000321 0.000074 3 Atom 0.000728 -0.000096 -0.000016 4 Atom 0.000218 0.000225 0.000031 5 Atom 0.000453 0.000759 0.000030 6 Atom -0.000231 0.001421 -0.000079 7 Atom 0.003210 0.003718 0.001636 8 Atom 0.004730 -0.002212 -0.000958 9 Atom 0.004904 0.003986 0.002153 10 Atom -0.006781 0.006957 -0.004152 11 Atom -0.011087 -0.002684 0.001656 12 Atom 0.000859 0.001847 -0.019352 13 Atom -0.001025 0.005345 -0.001315 14 Atom -0.003504 0.002996 -0.002653 15 Atom -0.004280 0.006848 -0.009833 16 Atom -0.000771 -0.000328 -0.000011 17 Atom -0.000491 0.000248 -0.000061 18 Atom -0.000746 0.000114 -0.000050 19 Atom 0.010359 -0.641857 -0.180510 20 Atom 0.079080 -1.172806 -0.354871 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.427 -0.152 -0.143 -0.4329 0.8119 0.3916 1 H(1) Bbb -0.0008 -0.409 -0.146 -0.136 -0.0743 -0.4651 0.8821 Bcc 0.0016 0.836 0.298 0.279 0.8984 0.3528 0.2617 Baa -0.0008 -0.112 -0.040 -0.037 -0.1343 0.9429 -0.3046 2 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 -0.1858 0.2780 0.9424 Bcc 0.0016 0.218 0.078 0.073 0.9734 0.1832 0.1378 Baa -0.0008 -0.446 -0.159 -0.149 -0.2725 0.7579 -0.5927 3 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 -0.1547 0.5735 0.8045 Bcc 0.0016 0.875 0.312 0.292 0.9496 0.3109 -0.0391 Baa -0.0005 -0.293 -0.104 -0.098 -0.1372 0.9905 -0.0061 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.1423 -0.0136 0.9897 Bcc 0.0011 0.575 0.205 0.192 0.9803 0.1366 0.1428 Baa -0.0014 -0.185 -0.066 -0.062 -0.2186 0.6996 0.6803 5 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 -0.0587 -0.7053 0.7064 Bcc 0.0026 0.354 0.126 0.118 0.9740 0.1145 0.1953 Baa -0.0014 -0.771 -0.275 -0.257 0.1982 0.9045 -0.3777 6 H(1) Bbb -0.0014 -0.760 -0.271 -0.253 -0.2990 0.4227 0.8555 Bcc 0.0029 1.531 0.546 0.511 0.9334 -0.0567 0.3542 Baa -0.0062 -0.834 -0.298 -0.278 -0.0542 0.8543 -0.5170 7 C(13) Bbb -0.0045 -0.604 -0.215 -0.201 -0.3382 0.4714 0.8145 Bcc 0.0107 1.438 0.513 0.480 0.9395 0.2190 0.2634 Baa -0.0049 -2.592 -0.925 -0.865 -0.2384 0.8390 0.4892 8 H(1) Bbb -0.0047 -2.490 -0.888 -0.830 0.3205 -0.4075 0.8551 Bcc 0.0095 5.082 1.813 1.695 0.9167 0.3607 -0.1718 Baa -0.0047 -2.489 -0.888 -0.830 -0.4472 0.8922 -0.0636 9 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 -0.3560 -0.1123 0.9277 Bcc 0.0090 4.777 1.704 1.593 0.8205 0.4375 0.3679 Baa -0.0118 -1.583 -0.565 -0.528 -0.1377 0.4075 0.9028 10 C(13) Bbb -0.0065 -0.868 -0.310 -0.290 0.3995 0.8569 -0.3258 Bcc 0.0183 2.451 0.875 0.818 0.9063 -0.3158 0.2808 Baa -0.0108 -5.775 -2.061 -1.926 0.0585 -0.1159 0.9915 11 H(1) Bbb -0.0081 -4.336 -1.547 -1.446 0.4757 0.8765 0.0744 Bcc 0.0189 10.111 3.608 3.373 0.8777 -0.4673 -0.1064 Baa -0.0162 -2.167 -0.773 -0.723 -0.2092 0.7144 0.6678 12 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 0.9775 0.1705 0.1238 Bcc 0.0231 3.098 1.106 1.033 0.0254 -0.6787 0.7340 Baa -0.0050 -2.655 -0.948 -0.886 0.6991 0.6703 -0.2491 13 H(1) Bbb -0.0043 -2.277 -0.813 -0.760 -0.5696 0.7326 0.3727 Bcc 0.0092 4.933 1.760 1.645 0.4323 -0.1187 0.8939 Baa -0.0037 -1.966 -0.702 -0.656 0.0999 0.7355 0.6702 14 H(1) Bbb -0.0028 -1.473 -0.526 -0.491 0.6861 0.4369 -0.5817 Bcc 0.0064 3.439 1.227 1.147 0.7207 -0.5179 0.4609 Baa -0.0092 -4.892 -1.746 -1.632 -0.4723 0.4982 0.7271 15 H(1) Bbb -0.0057 -3.058 -1.091 -1.020 0.7837 0.6149 0.0878 Bcc 0.0149 7.951 2.837 2.652 0.4034 -0.6113 0.6809 Baa -0.0015 0.109 0.039 0.036 0.1975 0.9046 0.3778 16 O(17) Bbb -0.0013 0.095 0.034 0.032 0.0013 -0.3856 0.9226 Bcc 0.0028 -0.204 -0.073 -0.068 0.9803 -0.1817 -0.0773 Baa -0.0009 0.064 0.023 0.021 0.1989 0.9785 0.0540 17 O(17) Bbb -0.0007 0.052 0.019 0.017 -0.1194 -0.0305 0.9924 Bcc 0.0016 -0.116 -0.041 -0.039 0.9727 -0.2039 0.1108 Baa -0.0007 -0.370 -0.132 -0.123 0.0260 0.2106 0.9772 18 H(1) Bbb -0.0007 -0.366 -0.131 -0.122 0.3974 0.8948 -0.2035 Bcc 0.0014 0.736 0.263 0.246 0.9173 -0.3936 0.0604 Baa -0.8585 62.121 22.166 20.721 0.5109 0.8339 0.2088 19 O(17) Bbb -0.7716 55.833 19.923 18.624 0.8146 -0.5472 0.1924 Bcc 1.6301 -117.954 -42.089 -39.345 -0.2747 -0.0718 0.9588 Baa -1.5318 110.841 39.551 36.973 0.8110 0.5186 0.2707 20 O(17) Bbb -1.4876 107.642 38.409 35.906 -0.5196 0.8512 -0.0741 Bcc 3.0194 -218.483 -77.960 -72.878 -0.2689 -0.0806 0.9598 --------------------------------------------------------------------------------- 1\1\GINC-NODE353\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.1521662 609,2.2293688796,0.9556297473\C,2.3541564448,1.4597647068,0.210283533\ H,2.3562274807,1.9216035846,-0.7772354366\H,3.3401414677,1.0439688432, 0.4041070768\C,1.2959988979,0.3753715716,0.2830604482\H,1.2998070579,- 0.0753293582,1.2809811372\C,-0.0910692052,0.9082480526,-0.0449492847\H ,-0.0697344747,1.3740120342,-1.0316499667\H,-0.3264121231,1.691604358, 0.6785049652\C,-1.1908012449,-0.14001324,-0.0136167615\H,-1.070141916, -0.8571538564,-0.8235291059\C,-1.3606473765,-0.8518854861,1.3104287387 \H,-1.4396340603,-0.1372827933,2.1306061536\H,-0.508075414,-1.50389943 4,1.4960088366\H,-2.2580036012,-1.4667805944,1.2863528912\O,1.52899428 82,-0.6569647554,-0.6721330951\O,2.7447416528,-1.3145696082,-0.3281746 457\H,2.4210531234,-2.1872801413,-0.0849301479\O,-2.4092938729,0.60823 13739,-0.3183702123\O,-3.3998953855,-0.1739641374,-0.6264358716\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8655566\S2=0.754595\S2-1=0.\S2A= 0.750014\RMSD=6.529e-09\RMSF=4.790e-06\Dipole=0.8423657,-0.2103379,0.8 843322\Quadrupole=-8.5105639,6.3726347,2.1379292,0.4244697,-0.160896,- 0.9235458\PG=C01 [X(C5H11O4)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 2 days 8 hours 34 minutes 31.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:40:15 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-r022.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.1521662609,2.2293688796,0.9556297473 C,0,2.3541564448,1.4597647068,0.210283533 H,0,2.3562274807,1.9216035846,-0.7772354366 H,0,3.3401414677,1.0439688432,0.4041070768 C,0,1.2959988979,0.3753715716,0.2830604482 H,0,1.2998070579,-0.0753293582,1.2809811372 C,0,-0.0910692052,0.9082480526,-0.0449492847 H,0,-0.0697344747,1.3740120342,-1.0316499667 H,0,-0.3264121231,1.691604358,0.6785049652 C,0,-1.1908012449,-0.14001324,-0.0136167615 H,0,-1.070141916,-0.8571538564,-0.8235291059 C,0,-1.3606473765,-0.8518854861,1.3104287387 H,0,-1.4396340603,-0.1372827933,2.1306061536 H,0,-0.508075414,-1.503899434,1.4960088366 H,0,-2.2580036012,-1.4667805944,1.2863528912 O,0,1.5289942882,-0.6569647554,-0.6721330951 O,0,2.7447416528,-1.3145696082,-0.3281746457 H,0,2.4210531234,-2.1872801413,-0.0849301479 O,0,-2.4092938729,0.6082313739,-0.3183702123 O,0,-3.3998953855,-0.1739641374,-0.6264358716 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5169 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.095 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5217 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4256 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.092 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5196 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5128 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.462 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4244 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.698 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.423 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0351 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7658 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3429 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5238 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.606 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.0362 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.8091 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.1061 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1799 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.9592 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0584 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.7498 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.4348 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.2806 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.0988 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.9794 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.0337 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.0803 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.2296 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.71 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.9308 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.2499 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.9755 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.0541 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.8246 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.7087 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0973 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.1204 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.181 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.1096 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.133 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.6777 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.8599 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.6296 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.6203 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.0827 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 60.4278 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.0383 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.4241 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.9136 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 56.4165 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -59.7238 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 178.9094 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 178.6695 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 62.5292 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -58.8377 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -65.1173 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 178.7424 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 57.3756 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 65.2204 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -55.5645 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -173.0973 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -67.8899 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 58.858 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 178.4761 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 54.581 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -178.671 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -59.053 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 171.4219 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -61.8302 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 57.7879 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 50.6879 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -69.6861 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 171.3967 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 177.6006 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 57.2267 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -61.6906 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -66.114 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 173.5121 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 54.5948 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 165.5722 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 48.3494 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -70.94 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 113.5415 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 2.152166 2.229369 0.955630 2 6 0 2.354156 1.459765 0.210284 3 1 0 2.356227 1.921604 -0.777235 4 1 0 3.340141 1.043969 0.404107 5 6 0 1.295999 0.375372 0.283060 6 1 0 1.299807 -0.075329 1.280981 7 6 0 -0.091069 0.908248 -0.044949 8 1 0 -0.069734 1.374012 -1.031650 9 1 0 -0.326412 1.691604 0.678505 10 6 0 -1.190801 -0.140013 -0.013617 11 1 0 -1.070142 -0.857154 -0.823529 12 6 0 -1.360647 -0.851885 1.310429 13 1 0 -1.439634 -0.137283 2.130606 14 1 0 -0.508075 -1.503899 1.496009 15 1 0 -2.258004 -1.466781 1.286353 16 8 0 1.528994 -0.656965 -0.672133 17 8 0 2.744742 -1.314570 -0.328175 18 1 0 2.421053 -2.187280 -0.084930 19 8 0 -2.409294 0.608231 -0.318370 20 8 0 -3.399895 -0.173964 -0.626436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090244 0.000000 3 H 1.771774 1.090180 0.000000 4 H 1.766532 1.087483 1.770282 0.000000 5 C 2.150041 1.516873 2.153868 2.154111 0.000000 6 H 2.478710 2.148153 3.056145 2.486906 1.094985 7 C 2.789018 2.519612 2.748162 3.463131 1.521679 8 H 3.101251 2.724885 2.499975 3.714509 2.142656 9 H 2.551341 2.731012 3.060823 3.733409 2.126279 10 C 4.210563 3.895657 4.173103 4.701675 2.556915 11 H 4.803676 4.261772 4.411762 4.957011 2.888301 12 C 4.686136 4.511520 5.085837 5.149087 3.101518 13 H 4.458995 4.542141 5.206066 5.217510 3.340648 14 H 4.615863 4.316105 5.010583 4.742642 2.873602 15 H 5.763722 5.567281 6.085283 6.198504 4.126870 16 O 3.371777 2.437231 2.710051 2.707715 1.425623 17 O 3.815599 2.852968 3.290200 2.540362 2.308325 18 H 4.545531 3.659585 4.167303 3.394827 2.822826 19 O 5.005805 4.867755 4.964443 5.811011 3.761002 20 O 6.253345 6.039725 6.127568 6.926289 4.814600 6 7 8 9 10 6 H 0.000000 7 C 2.158716 0.000000 8 H 3.053604 1.091315 0.000000 9 H 2.475807 1.091980 1.758232 0.000000 10 C 2.807721 1.519620 2.141368 2.140333 0.000000 11 H 3.264486 2.163658 2.454023 3.050477 1.088489 12 C 2.771628 2.558701 3.479426 2.817501 1.512847 13 H 2.868839 2.764924 3.763044 2.587023 2.158615 14 H 2.314193 2.892560 3.855331 3.303416 2.145989 15 H 3.820233 3.479760 4.269867 3.751789 2.142231 16 O 2.050727 2.338345 2.609608 3.283677 2.845728 17 O 2.492576 3.614271 3.955329 4.413895 4.119105 18 H 2.753769 3.986810 4.447820 4.814265 4.152334 19 O 4.096658 2.353494 2.562953 2.550657 1.462009 20 O 5.072984 3.529538 3.694645 3.824855 2.292771 11 12 13 14 15 11 H 0.000000 12 C 2.153647 0.000000 13 H 3.062949 1.090682 0.000000 14 H 2.472742 1.089239 1.771484 0.000000 15 H 2.496850 1.088083 1.774840 1.762834 0.000000 16 O 2.611227 3.509783 4.115601 3.093185 4.339680 17 O 3.874008 4.444470 4.994057 3.734208 5.259023 18 H 3.808308 4.246359 4.900612 3.397966 4.928804 19 O 2.048382 2.425817 2.737429 3.371602 2.627489 20 O 2.435846 2.893018 3.383083 3.825719 2.575665 16 17 18 19 20 16 O 0.000000 17 O 1.424357 0.000000 18 H 1.866130 0.962063 0.000000 19 O 4.151624 5.501031 5.585842 0.000000 20 O 4.952709 6.256717 6.183050 1.299240 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 2.146482 2.205658 1.018306 2 6 0 2.352944 1.458548 0.251605 3 1 0 2.355440 1.948597 -0.722222 4 1 0 3.340045 1.040953 0.435636 5 6 0 1.298667 0.368655 0.290772 6 1 0 1.301987 -0.110539 1.275330 7 6 0 -0.089657 0.905675 -0.024935 8 1 0 -0.067914 1.399695 -0.997787 9 1 0 -0.329475 1.667040 0.720203 10 6 0 -1.185553 -0.147061 -0.026250 11 1 0 -1.060475 -0.840171 -0.856168 12 6 0 -1.355622 -0.897329 1.276394 13 1 0 -1.439040 -0.206900 2.116594 14 1 0 -0.501038 -1.551293 1.445091 15 1 0 -2.250634 -1.514549 1.232611 16 8 0 1.537565 -0.634930 -0.693171 17 8 0 2.754999 -1.297711 -0.365497 18 1 0 2.434028 -2.178231 -0.148178 19 8 0 -2.406153 0.605184 -0.312136 20 8 0 -3.393172 -0.171441 -0.644812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0782551 0.7745971 0.7109260 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 490.9744500861 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 = 490.9626292883 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r022.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) = -497.865556644 A.U. after 1 cycles NFock= 1 Conv=0.15D-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 0.82215438D+02 **** Warning!!: The largest beta MO coefficient is 0.81161064D+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= 6.62D+01 1.25D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.57D+00 4.71D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.08D-01 1.22D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-02 1.20D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.40D-04 1.36D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.16D-06 1.21D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-08 1.20D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-10 9.26D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-12 8.52D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.04D-14 1.01D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 84.02 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 -- -19.37122 -19.32334 -19.32069 -19.32025 -10.35849 Alpha occ. eigenvalues -- -10.35728 -10.30574 -10.29253 -10.28310 -1.30670 Alpha occ. eigenvalues -- -1.24766 -1.03523 -0.99244 -0.89047 -0.85539 Alpha occ. eigenvalues -- -0.80659 -0.72399 -0.68969 -0.64051 -0.61891 Alpha occ. eigenvalues -- -0.60591 -0.59746 -0.58769 -0.54331 -0.53761 Alpha occ. eigenvalues -- -0.51076 -0.49946 -0.49854 -0.49068 -0.47656 Alpha occ. eigenvalues -- -0.45134 -0.44256 -0.43351 -0.40166 -0.36649 Alpha occ. eigenvalues -- -0.36541 -0.36283 Alpha virt. eigenvalues -- 0.02531 0.03268 0.03798 0.04207 0.05269 Alpha virt. eigenvalues -- 0.05657 0.05837 0.05939 0.06820 0.07762 Alpha virt. eigenvalues -- 0.08280 0.09553 0.10226 0.10714 0.11157 Alpha virt. eigenvalues -- 0.11482 0.12052 0.12447 0.12764 0.13332 Alpha virt. eigenvalues -- 0.13345 0.13852 0.14190 0.14592 0.15091 Alpha virt. eigenvalues -- 0.15480 0.15690 0.16058 0.17211 0.17554 Alpha virt. eigenvalues -- 0.17684 0.19305 0.19619 0.20084 0.20531 Alpha virt. eigenvalues -- 0.21156 0.21517 0.22168 0.22550 0.22929 Alpha virt. eigenvalues -- 0.23212 0.23883 0.24218 0.25322 0.25536 Alpha virt. eigenvalues -- 0.25809 0.26118 0.26462 0.26836 0.27716 Alpha virt. eigenvalues -- 0.28192 0.28854 0.29192 0.29390 0.30455 Alpha virt. eigenvalues -- 0.30684 0.31759 0.32133 0.32559 0.33030 Alpha virt. eigenvalues -- 0.33328 0.34140 0.34238 0.34558 0.35436 Alpha virt. eigenvalues -- 0.35878 0.36563 0.36754 0.37412 0.37687 Alpha virt. eigenvalues -- 0.38393 0.38753 0.39174 0.39611 0.39730 Alpha virt. eigenvalues -- 0.40260 0.40870 0.41297 0.42262 0.42604 Alpha virt. eigenvalues -- 0.42796 0.43421 0.43837 0.44262 0.44866 Alpha virt. eigenvalues -- 0.44929 0.45098 0.46012 0.46351 0.46788 Alpha virt. eigenvalues -- 0.47178 0.47707 0.47964 0.49148 0.49944 Alpha virt. eigenvalues -- 0.50388 0.50595 0.51839 0.52132 0.52663 Alpha virt. eigenvalues -- 0.53158 0.53905 0.54082 0.54874 0.55737 Alpha virt. eigenvalues -- 0.55992 0.56668 0.57263 0.58162 0.58805 Alpha virt. eigenvalues -- 0.59434 0.59917 0.60448 0.61089 0.61805 Alpha virt. eigenvalues -- 0.61901 0.63759 0.64125 0.64387 0.65202 Alpha virt. eigenvalues -- 0.65272 0.67053 0.67256 0.68690 0.69009 Alpha virt. eigenvalues -- 0.69845 0.70686 0.71488 0.71964 0.73079 Alpha virt. eigenvalues -- 0.73225 0.74464 0.75189 0.75621 0.76036 Alpha virt. eigenvalues -- 0.76683 0.77459 0.77926 0.79038 0.79330 Alpha virt. eigenvalues -- 0.79558 0.80847 0.81864 0.82088 0.83106 Alpha virt. eigenvalues -- 0.83662 0.84041 0.84544 0.85654 0.85679 Alpha virt. eigenvalues -- 0.86142 0.86322 0.87079 0.87535 0.88004 Alpha virt. eigenvalues -- 0.89168 0.89586 0.89919 0.90748 0.91158 Alpha virt. eigenvalues -- 0.92233 0.92577 0.93899 0.94568 0.94854 Alpha virt. eigenvalues -- 0.95139 0.95556 0.96061 0.97573 0.98198 Alpha virt. eigenvalues -- 0.98558 0.98989 0.99354 0.99843 1.00471 Alpha virt. eigenvalues -- 1.01066 1.02067 1.02483 1.03136 1.03690 Alpha virt. eigenvalues -- 1.04233 1.04943 1.05391 1.06271 1.07292 Alpha virt. eigenvalues -- 1.07923 1.08685 1.09324 1.10515 1.10714 Alpha virt. eigenvalues -- 1.10961 1.11995 1.12412 1.13612 1.14194 Alpha virt. eigenvalues -- 1.14675 1.15333 1.16729 1.17459 1.17713 Alpha virt. eigenvalues -- 1.18003 1.19249 1.19614 1.20393 1.21609 Alpha virt. eigenvalues -- 1.22036 1.22048 1.24212 1.24399 1.24693 Alpha virt. eigenvalues -- 1.25833 1.27243 1.27760 1.29910 1.30049 Alpha virt. eigenvalues -- 1.30523 1.31557 1.32541 1.34187 1.34820 Alpha virt. eigenvalues -- 1.35483 1.36208 1.36787 1.37441 1.38699 Alpha virt. eigenvalues -- 1.39312 1.39568 1.40369 1.40939 1.41660 Alpha virt. eigenvalues -- 1.42365 1.43262 1.44822 1.45761 1.46350 Alpha virt. eigenvalues -- 1.47133 1.47583 1.48182 1.49231 1.49714 Alpha virt. eigenvalues -- 1.50831 1.51392 1.52384 1.53571 1.54439 Alpha virt. eigenvalues -- 1.55509 1.56531 1.56856 1.57240 1.58169 Alpha virt. eigenvalues -- 1.58576 1.59071 1.59582 1.60225 1.60555 Alpha virt. eigenvalues -- 1.60930 1.61716 1.62898 1.63492 1.63878 Alpha virt. eigenvalues -- 1.65357 1.65520 1.66059 1.67252 1.67564 Alpha virt. eigenvalues -- 1.68388 1.69511 1.69892 1.71215 1.72565 Alpha virt. eigenvalues -- 1.73378 1.74265 1.74858 1.75851 1.76143 Alpha virt. eigenvalues -- 1.77220 1.78065 1.78398 1.79575 1.79986 Alpha virt. eigenvalues -- 1.81898 1.82625 1.83478 1.83922 1.85369 Alpha virt. eigenvalues -- 1.85781 1.87061 1.87970 1.88109 1.89048 Alpha virt. eigenvalues -- 1.90942 1.91380 1.92445 1.94066 1.94559 Alpha virt. eigenvalues -- 1.95424 1.96244 1.97641 1.98510 1.99642 Alpha virt. eigenvalues -- 2.01095 2.02237 2.03414 2.05033 2.05107 Alpha virt. eigenvalues -- 2.06674 2.06886 2.08545 2.09247 2.10117 Alpha virt. eigenvalues -- 2.10761 2.11606 2.12229 2.13310 2.14653 Alpha virt. eigenvalues -- 2.15325 2.15921 2.16957 2.17843 2.18835 Alpha virt. eigenvalues -- 2.20470 2.20725 2.21303 2.23694 2.24038 Alpha virt. eigenvalues -- 2.24939 2.25468 2.27382 2.27909 2.30023 Alpha virt. eigenvalues -- 2.30511 2.32149 2.33251 2.34327 2.36145 Alpha virt. eigenvalues -- 2.36846 2.38101 2.41289 2.41677 2.42165 Alpha virt. eigenvalues -- 2.42917 2.43427 2.44607 2.46833 2.47934 Alpha virt. eigenvalues -- 2.49159 2.49621 2.51090 2.52158 2.53099 Alpha virt. eigenvalues -- 2.56760 2.57589 2.59602 2.60710 2.63981 Alpha virt. eigenvalues -- 2.65033 2.66935 2.67896 2.69319 2.70437 Alpha virt. eigenvalues -- 2.72595 2.73447 2.74707 2.78229 2.78403 Alpha virt. eigenvalues -- 2.79607 2.83659 2.85418 2.87446 2.88986 Alpha virt. eigenvalues -- 2.92019 2.92198 2.92536 2.97200 2.97752 Alpha virt. eigenvalues -- 3.01015 3.02466 3.03131 3.05601 3.08462 Alpha virt. eigenvalues -- 3.11628 3.12636 3.14807 3.18219 3.19672 Alpha virt. eigenvalues -- 3.21343 3.23611 3.24707 3.25790 3.27638 Alpha virt. eigenvalues -- 3.29617 3.31135 3.31840 3.33759 3.34288 Alpha virt. eigenvalues -- 3.35064 3.38131 3.39257 3.41332 3.42422 Alpha virt. eigenvalues -- 3.43457 3.44837 3.46080 3.48844 3.48926 Alpha virt. eigenvalues -- 3.49465 3.50328 3.50966 3.52847 3.53769 Alpha virt. eigenvalues -- 3.55222 3.57189 3.57331 3.60041 3.61345 Alpha virt. eigenvalues -- 3.62255 3.63977 3.64925 3.66728 3.67781 Alpha virt. eigenvalues -- 3.69388 3.70027 3.71570 3.72019 3.73505 Alpha virt. eigenvalues -- 3.74901 3.76386 3.76777 3.77336 3.77531 Alpha virt. eigenvalues -- 3.79865 3.82620 3.84175 3.84791 3.86348 Alpha virt. eigenvalues -- 3.86487 3.88491 3.89320 3.91124 3.92655 Alpha virt. eigenvalues -- 3.94323 3.95176 3.96502 3.99457 4.00183 Alpha virt. eigenvalues -- 4.01512 4.03395 4.04409 4.05292 4.07081 Alpha virt. eigenvalues -- 4.08177 4.08673 4.09747 4.10542 4.11616 Alpha virt. eigenvalues -- 4.12846 4.15327 4.15723 4.17483 4.19051 Alpha virt. eigenvalues -- 4.19706 4.22549 4.23398 4.24269 4.25919 Alpha virt. eigenvalues -- 4.28520 4.30266 4.32260 4.33193 4.35081 Alpha virt. eigenvalues -- 4.35280 4.36680 4.37107 4.39665 4.41336 Alpha virt. eigenvalues -- 4.43663 4.45987 4.46891 4.47113 4.50254 Alpha virt. eigenvalues -- 4.51425 4.54577 4.55007 4.56414 4.57109 Alpha virt. eigenvalues -- 4.57996 4.59895 4.60422 4.62642 4.62893 Alpha virt. eigenvalues -- 4.64637 4.67474 4.67621 4.68561 4.70336 Alpha virt. eigenvalues -- 4.73306 4.73692 4.76531 4.77893 4.78942 Alpha virt. eigenvalues -- 4.82504 4.83047 4.85197 4.87166 4.88642 Alpha virt. eigenvalues -- 4.91194 4.93126 4.93653 4.95456 4.96335 Alpha virt. eigenvalues -- 4.99008 5.00181 5.01640 5.03837 5.04049 Alpha virt. eigenvalues -- 5.06970 5.07422 5.08701 5.10355 5.12847 Alpha virt. eigenvalues -- 5.13477 5.16147 5.17327 5.18751 5.19653 Alpha virt. eigenvalues -- 5.21062 5.21904 5.24578 5.25145 5.26420 Alpha virt. eigenvalues -- 5.27304 5.29249 5.30688 5.33416 5.35167 Alpha virt. eigenvalues -- 5.36267 5.38973 5.42755 5.44658 5.46290 Alpha virt. eigenvalues -- 5.51317 5.53161 5.54348 5.56749 5.59748 Alpha virt. eigenvalues -- 5.62170 5.65568 5.67196 5.68917 5.71311 Alpha virt. eigenvalues -- 5.73707 5.78780 5.81654 5.87701 5.88530 Alpha virt. eigenvalues -- 5.89734 5.92361 5.93790 5.95045 5.96746 Alpha virt. eigenvalues -- 6.00024 6.01493 6.04647 6.08839 6.10491 Alpha virt. eigenvalues -- 6.15071 6.19729 6.23546 6.26263 6.27993 Alpha virt. eigenvalues -- 6.29675 6.30983 6.32779 6.39899 6.41174 Alpha virt. eigenvalues -- 6.43389 6.44524 6.47597 6.49024 6.55762 Alpha virt. eigenvalues -- 6.56980 6.58850 6.59483 6.61774 6.63543 Alpha virt. eigenvalues -- 6.65446 6.69428 6.70096 6.70627 6.76028 Alpha virt. eigenvalues -- 6.76707 6.80258 6.83367 6.89696 6.92100 Alpha virt. eigenvalues -- 6.93294 6.94409 6.95300 6.98588 6.99739 Alpha virt. eigenvalues -- 7.04118 7.09687 7.10801 7.16886 7.18041 Alpha virt. eigenvalues -- 7.21411 7.25271 7.26683 7.28795 7.34853 Alpha virt. eigenvalues -- 7.38425 7.47684 7.48587 7.60683 7.72305 Alpha virt. eigenvalues -- 7.81692 7.84013 7.97051 8.20853 8.31928 Alpha virt. eigenvalues -- 8.37753 13.43531 14.83341 14.96316 15.54510 Alpha virt. eigenvalues -- 17.35760 17.62896 17.66406 18.04592 19.08951 Beta occ. eigenvalues -- -19.36231 -19.32334 -19.32069 -19.30343 -10.35883 Beta occ. eigenvalues -- -10.35730 -10.30572 -10.29229 -10.28310 -1.27824 Beta occ. eigenvalues -- -1.24765 -1.03487 -0.96817 -0.88152 -0.84716 Beta occ. eigenvalues -- -0.80547 -0.71828 -0.68777 -0.63844 -0.60525 Beta occ. eigenvalues -- -0.60190 -0.58686 -0.56296 -0.53765 -0.51813 Beta occ. eigenvalues -- -0.50576 -0.49796 -0.49301 -0.48123 -0.47447 Beta occ. eigenvalues -- -0.44204 -0.43664 -0.42900 -0.40136 -0.36512 Beta occ. eigenvalues -- -0.34708 Beta virt. eigenvalues -- -0.02977 0.02553 0.03273 0.03817 0.04245 Beta virt. eigenvalues -- 0.05308 0.05690 0.05903 0.05960 0.06822 Beta virt. eigenvalues -- 0.07815 0.08319 0.09580 0.10270 0.10760 Beta virt. eigenvalues -- 0.11168 0.11508 0.12068 0.12498 0.12838 Beta virt. eigenvalues -- 0.13375 0.13410 0.14032 0.14227 0.14602 Beta virt. eigenvalues -- 0.15137 0.15561 0.15737 0.16083 0.17365 Beta virt. eigenvalues -- 0.17575 0.17856 0.19367 0.19645 0.20125 Beta virt. eigenvalues -- 0.20610 0.21253 0.21703 0.22206 0.22619 Beta virt. eigenvalues -- 0.22961 0.23893 0.24102 0.24294 0.25505 Beta virt. eigenvalues -- 0.25600 0.25849 0.26274 0.26633 0.26939 Beta virt. eigenvalues -- 0.27811 0.28200 0.28877 0.29213 0.29484 Beta virt. eigenvalues -- 0.30531 0.30740 0.31803 0.32256 0.32778 Beta virt. eigenvalues -- 0.33110 0.33390 0.34205 0.34291 0.34641 Beta virt. eigenvalues -- 0.35452 0.35915 0.36595 0.36793 0.37439 Beta virt. eigenvalues -- 0.37691 0.38456 0.38767 0.39185 0.39645 Beta virt. eigenvalues -- 0.39775 0.40315 0.40906 0.41312 0.42276 Beta virt. eigenvalues -- 0.42630 0.42815 0.43467 0.43857 0.44300 Beta virt. eigenvalues -- 0.44896 0.44946 0.45123 0.46030 0.46392 Beta virt. eigenvalues -- 0.46818 0.47219 0.47733 0.48028 0.49171 Beta virt. eigenvalues -- 0.49975 0.50419 0.50617 0.51863 0.52133 Beta virt. eigenvalues -- 0.52667 0.53196 0.53926 0.54119 0.54890 Beta virt. eigenvalues -- 0.55765 0.56030 0.56728 0.57279 0.58184 Beta virt. eigenvalues -- 0.58870 0.59446 0.59943 0.60509 0.61117 Beta virt. eigenvalues -- 0.61835 0.61957 0.63818 0.64161 0.64481 Beta virt. eigenvalues -- 0.65299 0.65378 0.67132 0.67310 0.68753 Beta virt. eigenvalues -- 0.69072 0.69914 0.70779 0.71609 0.71998 Beta virt. eigenvalues -- 0.73202 0.73271 0.74484 0.75253 0.75811 Beta virt. eigenvalues -- 0.76105 0.76787 0.77497 0.78053 0.79210 Beta virt. eigenvalues -- 0.79611 0.79819 0.80879 0.81942 0.82355 Beta virt. eigenvalues -- 0.83136 0.83675 0.84091 0.84588 0.85697 Beta virt. eigenvalues -- 0.85760 0.86180 0.86527 0.87128 0.87678 Beta virt. eigenvalues -- 0.88041 0.89323 0.89636 0.89990 0.90775 Beta virt. eigenvalues -- 0.91195 0.92262 0.92648 0.93944 0.94610 Beta virt. eigenvalues -- 0.94906 0.95205 0.95627 0.96127 0.97639 Beta virt. eigenvalues -- 0.98269 0.98603 0.99112 0.99383 0.99868 Beta virt. eigenvalues -- 1.00587 1.01101 1.02135 1.02497 1.03255 Beta virt. eigenvalues -- 1.03754 1.04294 1.05004 1.05485 1.06328 Beta virt. eigenvalues -- 1.07356 1.07963 1.08698 1.09443 1.10611 Beta virt. eigenvalues -- 1.10726 1.11014 1.12084 1.12444 1.13628 Beta virt. eigenvalues -- 1.14249 1.14708 1.15384 1.16869 1.17516 Beta virt. eigenvalues -- 1.17814 1.18034 1.19273 1.19642 1.20423 Beta virt. eigenvalues -- 1.21697 1.22058 1.22107 1.24239 1.24428 Beta virt. eigenvalues -- 1.24850 1.25872 1.27275 1.27789 1.29966 Beta virt. eigenvalues -- 1.30080 1.30622 1.31593 1.32620 1.34280 Beta virt. eigenvalues -- 1.34963 1.35555 1.36224 1.36803 1.37540 Beta virt. eigenvalues -- 1.38749 1.39342 1.39843 1.40398 1.41009 Beta virt. eigenvalues -- 1.41943 1.42405 1.43367 1.44863 1.45841 Beta virt. eigenvalues -- 1.46417 1.47304 1.47848 1.48249 1.49288 Beta virt. eigenvalues -- 1.49756 1.50942 1.51612 1.52515 1.53622 Beta virt. eigenvalues -- 1.54492 1.55536 1.56612 1.56906 1.57323 Beta virt. eigenvalues -- 1.58203 1.58613 1.59124 1.59625 1.60292 Beta virt. eigenvalues -- 1.60644 1.61041 1.61825 1.62975 1.63568 Beta virt. eigenvalues -- 1.63919 1.65402 1.65563 1.66127 1.67319 Beta virt. eigenvalues -- 1.67648 1.68425 1.69548 1.69985 1.71316 Beta virt. eigenvalues -- 1.72632 1.73424 1.74344 1.74906 1.75983 Beta virt. eigenvalues -- 1.76181 1.77371 1.78118 1.78470 1.79648 Beta virt. eigenvalues -- 1.80096 1.81940 1.82659 1.83520 1.83981 Beta virt. eigenvalues -- 1.85411 1.85893 1.87133 1.88021 1.88184 Beta virt. eigenvalues -- 1.89175 1.91045 1.91464 1.92508 1.94129 Beta virt. eigenvalues -- 1.94678 1.95577 1.96341 1.97840 1.98685 Beta virt. eigenvalues -- 1.99743 2.01512 2.02323 2.03638 2.05166 Beta virt. eigenvalues -- 2.05219 2.06820 2.07938 2.08674 2.09368 Beta virt. eigenvalues -- 2.10303 2.11087 2.11877 2.13376 2.13802 Beta virt. eigenvalues -- 2.14834 2.15569 2.16236 2.17190 2.18122 Beta virt. eigenvalues -- 2.19201 2.20734 2.21007 2.21510 2.24177 Beta virt. eigenvalues -- 2.24322 2.25292 2.25773 2.27620 2.28293 Beta virt. eigenvalues -- 2.30314 2.30875 2.32303 2.33479 2.34583 Beta virt. eigenvalues -- 2.36344 2.36978 2.38222 2.41470 2.41874 Beta virt. eigenvalues -- 2.42572 2.43159 2.43732 2.44875 2.47019 Beta virt. eigenvalues -- 2.48240 2.49303 2.49778 2.51273 2.52333 Beta virt. eigenvalues -- 2.53327 2.56990 2.58015 2.59789 2.60839 Beta virt. eigenvalues -- 2.64086 2.65273 2.67131 2.68069 2.69572 Beta virt. eigenvalues -- 2.70487 2.72779 2.73685 2.74928 2.78383 Beta virt. eigenvalues -- 2.78693 2.79857 2.83995 2.85669 2.87546 Beta virt. eigenvalues -- 2.89191 2.92269 2.92427 2.92988 2.97349 Beta virt. eigenvalues -- 2.97939 3.01363 3.02693 3.03263 3.05984 Beta virt. eigenvalues -- 3.08793 3.11763 3.12724 3.14950 3.18297 Beta virt. eigenvalues -- 3.19791 3.21543 3.23759 3.25041 3.26133 Beta virt. eigenvalues -- 3.28517 3.29740 3.31240 3.32048 3.33822 Beta virt. eigenvalues -- 3.34664 3.35319 3.38293 3.39355 3.41531 Beta virt. eigenvalues -- 3.42696 3.43558 3.44913 3.46101 3.48912 Beta virt. eigenvalues -- 3.49035 3.49559 3.50476 3.50980 3.52945 Beta virt. eigenvalues -- 3.53862 3.55294 3.57221 3.57358 3.60078 Beta virt. eigenvalues -- 3.61368 3.62278 3.64045 3.65005 3.66841 Beta virt. eigenvalues -- 3.67795 3.69424 3.70065 3.71624 3.72118 Beta virt. eigenvalues -- 3.73588 3.74963 3.76459 3.76789 3.77366 Beta virt. eigenvalues -- 3.77594 3.79893 3.82658 3.84224 3.84841 Beta virt. eigenvalues -- 3.86376 3.86518 3.88608 3.89367 3.91189 Beta virt. eigenvalues -- 3.92704 3.94372 3.95391 3.96557 3.99521 Beta virt. eigenvalues -- 4.00266 4.01559 4.03460 4.04528 4.05368 Beta virt. eigenvalues -- 4.07098 4.08229 4.08752 4.09828 4.10581 Beta virt. eigenvalues -- 4.11719 4.12927 4.15364 4.15757 4.17516 Beta virt. eigenvalues -- 4.19159 4.19847 4.22613 4.23568 4.24391 Beta virt. eigenvalues -- 4.26031 4.29035 4.30678 4.32353 4.33337 Beta virt. eigenvalues -- 4.35230 4.35468 4.37077 4.37946 4.40044 Beta virt. eigenvalues -- 4.41457 4.44531 4.46176 4.47029 4.47346 Beta virt. eigenvalues -- 4.50434 4.51518 4.54702 4.55474 4.56485 Beta virt. eigenvalues -- 4.57320 4.58161 4.59930 4.61539 4.62722 Beta virt. eigenvalues -- 4.63284 4.64704 4.67656 4.67836 4.68909 Beta virt. eigenvalues -- 4.70675 4.73359 4.73851 4.77122 4.77934 Beta virt. eigenvalues -- 4.79013 4.82616 4.83497 4.85381 4.87295 Beta virt. eigenvalues -- 4.88797 4.91571 4.93362 4.93697 4.95521 Beta virt. eigenvalues -- 4.96416 4.99062 5.00277 5.01776 5.03980 Beta virt. eigenvalues -- 5.04104 5.07031 5.07460 5.08738 5.10483 Beta virt. eigenvalues -- 5.12885 5.13513 5.16279 5.17343 5.18809 Beta virt. eigenvalues -- 5.19759 5.21114 5.21926 5.24597 5.25210 Beta virt. eigenvalues -- 5.26429 5.27357 5.29310 5.30735 5.33449 Beta virt. eigenvalues -- 5.35203 5.36301 5.39016 5.42829 5.44680 Beta virt. eigenvalues -- 5.46321 5.51360 5.53221 5.54383 5.56808 Beta virt. eigenvalues -- 5.59828 5.62236 5.65819 5.67223 5.68998 Beta virt. eigenvalues -- 5.71475 5.74294 5.78887 5.81724 5.87917 Beta virt. eigenvalues -- 5.88966 5.89891 5.92477 5.95003 5.95760 Beta virt. eigenvalues -- 5.97114 6.00261 6.02371 6.04814 6.09640 Beta virt. eigenvalues -- 6.10590 6.15119 6.23225 6.26035 6.27805 Beta virt. eigenvalues -- 6.28805 6.31305 6.31608 6.33288 6.40370 Beta virt. eigenvalues -- 6.41722 6.44577 6.45026 6.47958 6.51303 Beta virt. eigenvalues -- 6.55891 6.57623 6.59067 6.60710 6.62767 Beta virt. eigenvalues -- 6.65235 6.65790 6.69558 6.70644 6.72198 Beta virt. eigenvalues -- 6.76776 6.81960 6.83247 6.85100 6.89757 Beta virt. eigenvalues -- 6.93182 6.93784 6.95037 6.98066 7.00098 Beta virt. eigenvalues -- 7.01782 7.04507 7.09707 7.11044 7.19371 Beta virt. eigenvalues -- 7.19799 7.22620 7.25633 7.27548 7.31582 Beta virt. eigenvalues -- 7.35004 7.39701 7.47954 7.51396 7.60715 Beta virt. eigenvalues -- 7.72322 7.82287 7.84431 7.98268 8.20854 Beta virt. eigenvalues -- 8.32955 8.37757 13.46444 14.83767 14.97310 Beta virt. eigenvalues -- 15.54515 17.35753 17.62913 17.66396 18.04607 Beta virt. eigenvalues -- 19.08953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372742 0.423500 0.013682 -0.016020 -0.003248 -0.004081 2 C 0.423500 6.337293 0.374179 0.431906 -0.391131 -0.118731 3 H 0.013682 0.374179 0.403378 -0.018370 -0.013462 0.003641 4 H -0.016020 0.431906 -0.018370 0.400430 -0.041538 -0.035388 5 C -0.003248 -0.391131 -0.013462 -0.041538 5.761878 0.324902 6 H -0.004081 -0.118731 0.003641 -0.035388 0.324902 0.680639 7 C -0.013004 0.055963 -0.013035 0.006071 -0.090577 -0.035631 8 H -0.002565 -0.037912 -0.011828 -0.006097 -0.041313 0.050949 9 H -0.018530 -0.004700 -0.015510 0.011235 0.028121 -0.092906 10 C 0.008947 0.011505 0.010780 -0.001360 -0.067075 -0.017466 11 H -0.000676 0.007577 0.001392 0.000612 0.026911 -0.021677 12 C -0.000770 -0.010148 0.000929 -0.000764 -0.026378 0.023481 13 H 0.001022 0.004677 0.000563 -0.000191 -0.004849 0.014640 14 H -0.000073 -0.003470 -0.000596 0.000406 -0.002079 -0.018656 15 H 0.000006 -0.000772 -0.000087 -0.000129 -0.009620 0.005981 16 O 0.000381 0.058727 0.005645 0.004725 -0.087139 -0.034380 17 O 0.004690 0.054513 0.006085 -0.026682 -0.145579 0.026890 18 H -0.001458 -0.018317 0.000009 -0.001105 0.001533 0.032819 19 O 0.000078 -0.004071 -0.000951 -0.000037 0.002513 0.000329 20 O -0.000108 -0.001505 -0.000157 -0.000046 0.006081 0.000924 7 8 9 10 11 12 1 H -0.013004 -0.002565 -0.018530 0.008947 -0.000676 -0.000770 2 C 0.055963 -0.037912 -0.004700 0.011505 0.007577 -0.010148 3 H -0.013035 -0.011828 -0.015510 0.010780 0.001392 0.000929 4 H 0.006071 -0.006097 0.011235 -0.001360 0.000612 -0.000764 5 C -0.090577 -0.041313 0.028121 -0.067075 0.026911 -0.026378 6 H -0.035631 0.050949 -0.092906 -0.017466 -0.021677 0.023481 7 C 5.845933 0.501268 0.259981 -0.113096 -0.093098 0.097114 8 H 0.501268 0.662671 -0.194364 -0.113175 -0.090338 0.048245 9 H 0.259981 -0.194364 0.889900 -0.090308 0.072139 -0.115293 10 C -0.113096 -0.113175 -0.090308 6.067480 0.309958 -0.218122 11 H -0.093098 -0.090338 0.072139 0.309958 0.782673 -0.182654 12 C 0.097114 0.048245 -0.115293 -0.218122 -0.182654 6.160539 13 H -0.000168 0.006859 -0.051229 -0.039002 -0.009684 0.398437 14 H 0.000021 -0.000185 0.022249 0.080142 0.027712 0.261252 15 H 0.009501 0.008162 -0.016875 -0.114439 -0.090199 0.539369 16 O 0.057100 -0.006565 0.002178 -0.050300 -0.023130 0.003721 17 O -0.029939 -0.008042 -0.000036 0.006343 0.000449 -0.002873 18 H 0.005897 0.000655 -0.000179 -0.004829 -0.001736 0.004589 19 O -0.048010 -0.000479 -0.004029 -0.057592 -0.035932 0.069253 20 O -0.047002 -0.004687 -0.000202 -0.123504 0.089172 0.020721 13 14 15 16 17 18 1 H 0.001022 -0.000073 0.000006 0.000381 0.004690 -0.001458 2 C 0.004677 -0.003470 -0.000772 0.058727 0.054513 -0.018317 3 H 0.000563 -0.000596 -0.000087 0.005645 0.006085 0.000009 4 H -0.000191 0.000406 -0.000129 0.004725 -0.026682 -0.001105 5 C -0.004849 -0.002079 -0.009620 -0.087139 -0.145579 0.001533 6 H 0.014640 -0.018656 0.005981 -0.034380 0.026890 0.032819 7 C -0.000168 0.000021 0.009501 0.057100 -0.029939 0.005897 8 H 0.006859 -0.000185 0.008162 -0.006565 -0.008042 0.000655 9 H -0.051229 0.022249 -0.016875 0.002178 -0.000036 -0.000179 10 C -0.039002 0.080142 -0.114439 -0.050300 0.006343 -0.004829 11 H -0.009684 0.027712 -0.090199 -0.023130 0.000449 -0.001736 12 C 0.398437 0.261252 0.539369 0.003721 -0.002873 0.004589 13 H 0.415311 -0.042213 0.003161 -0.004451 0.000424 0.000052 14 H -0.042213 0.424015 -0.055428 0.015078 -0.002474 0.000040 15 H 0.003161 -0.055428 0.501453 -0.000126 -0.000485 0.000365 16 O -0.004451 0.015078 -0.000126 8.682196 -0.170753 0.014233 17 O 0.000424 -0.002474 -0.000485 -0.170753 8.419175 0.192600 18 H 0.000052 0.000040 0.000365 0.014233 0.192600 0.606935 19 O 0.029378 -0.012301 0.022473 0.006080 0.000317 0.000041 20 O 0.004766 -0.000209 -0.015982 0.002060 -0.000041 -0.000014 19 20 1 H 0.000078 -0.000108 2 C -0.004071 -0.001505 3 H -0.000951 -0.000157 4 H -0.000037 -0.000046 5 C 0.002513 0.006081 6 H 0.000329 0.000924 7 C -0.048010 -0.047002 8 H -0.000479 -0.004687 9 H -0.004029 -0.000202 10 C -0.057592 -0.123504 11 H -0.035932 0.089172 12 C 0.069253 0.020721 13 H 0.029378 0.004766 14 H -0.012301 -0.000209 15 H 0.022473 -0.015982 16 O 0.006080 0.002060 17 O 0.000317 -0.000041 18 H 0.000041 -0.000014 19 O 8.559902 -0.294112 20 O -0.294112 8.766971 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000980 0.000452 -0.000419 0.000521 0.000625 -0.000830 2 C 0.000452 0.001019 0.000334 -0.000126 -0.001883 0.000309 3 H -0.000419 0.000334 0.000811 -0.000352 -0.001110 -0.000255 4 H 0.000521 -0.000126 -0.000352 0.000380 0.000128 -0.000001 5 C 0.000625 -0.001883 -0.001110 0.000128 0.005006 0.000147 6 H -0.000830 0.000309 -0.000255 -0.000001 0.000147 -0.002055 7 C -0.000061 0.002087 0.000028 -0.000287 -0.013650 -0.000259 8 H -0.001010 0.000100 0.001853 -0.000116 -0.003563 -0.000585 9 H 0.001954 -0.002287 -0.000415 -0.000186 0.011967 0.004036 10 C 0.000234 0.000704 -0.000393 -0.000189 0.000353 0.003810 11 H 0.000147 -0.000383 -0.000025 -0.000065 0.001572 0.000990 12 C -0.000407 -0.000218 -0.000340 0.000203 0.000091 -0.003912 13 H -0.000098 0.000062 -0.000046 0.000026 0.000371 -0.000349 14 H -0.000011 -0.000104 0.000064 0.000018 -0.000816 0.000482 15 H -0.000035 0.000101 -0.000020 0.000015 0.000535 -0.000516 16 O -0.000055 0.000067 0.000123 -0.000020 -0.000910 -0.000147 17 O 0.000020 -0.000251 0.000029 0.000012 0.000109 -0.000233 18 H -0.000012 0.000036 0.000007 0.000008 -0.000087 -0.000056 19 O -0.000042 0.000029 0.000140 0.000019 -0.000694 -0.000099 20 O 0.000015 -0.000118 -0.000018 -0.000016 0.000650 0.000109 7 8 9 10 11 12 1 H -0.000061 -0.001010 0.001954 0.000234 0.000147 -0.000407 2 C 0.002087 0.000100 -0.002287 0.000704 -0.000383 -0.000218 3 H 0.000028 0.001853 -0.000415 -0.000393 -0.000025 -0.000340 4 H -0.000287 -0.000116 -0.000186 -0.000189 -0.000065 0.000203 5 C -0.013650 -0.003563 0.011967 0.000353 0.001572 0.000091 6 H -0.000259 -0.000585 0.004036 0.003810 0.000990 -0.003912 7 C 0.040040 0.012778 -0.007210 -0.027383 -0.013485 -0.001674 8 H 0.012778 0.024564 -0.010416 -0.023644 -0.003211 -0.001269 9 H -0.007210 -0.010416 -0.007938 -0.004647 -0.001913 0.012776 10 C -0.027383 -0.023644 -0.004647 0.014079 0.004383 0.019697 11 H -0.013485 -0.003211 -0.001913 0.004383 0.016741 0.004926 12 C -0.001674 -0.001269 0.012776 0.019697 0.004926 -0.004804 13 H 0.001343 -0.000972 0.002874 0.003751 0.002419 -0.010198 14 H 0.002674 0.001094 -0.002598 -0.012377 -0.005888 0.015030 15 H -0.003044 -0.000371 0.001920 0.014519 0.004500 -0.009499 16 O 0.000626 0.000783 0.000004 -0.001487 -0.000466 0.000372 17 O 0.000082 0.000127 -0.000030 -0.000213 -0.000121 -0.000108 18 H 0.000033 0.000030 0.000011 -0.000026 0.000039 -0.000083 19 O 0.026453 0.005024 0.002493 -0.013758 -0.011928 -0.016236 20 O -0.011192 -0.000327 -0.000478 0.007745 0.004413 0.002319 13 14 15 16 17 18 1 H -0.000098 -0.000011 -0.000035 -0.000055 0.000020 -0.000012 2 C 0.000062 -0.000104 0.000101 0.000067 -0.000251 0.000036 3 H -0.000046 0.000064 -0.000020 0.000123 0.000029 0.000007 4 H 0.000026 0.000018 0.000015 -0.000020 0.000012 0.000008 5 C 0.000371 -0.000816 0.000535 -0.000910 0.000109 -0.000087 6 H -0.000349 0.000482 -0.000516 -0.000147 -0.000233 -0.000056 7 C 0.001343 0.002674 -0.003044 0.000626 0.000082 0.000033 8 H -0.000972 0.001094 -0.000371 0.000783 0.000127 0.000030 9 H 0.002874 -0.002598 0.001920 0.000004 -0.000030 0.000011 10 C 0.003751 -0.012377 0.014519 -0.001487 -0.000213 -0.000026 11 H 0.002419 -0.005888 0.004500 -0.000466 -0.000121 0.000039 12 C -0.010198 0.015030 -0.009499 0.000372 -0.000108 -0.000083 13 H 0.003664 0.000808 -0.002932 -0.000147 -0.000042 -0.000004 14 H 0.000808 -0.009113 0.008469 0.000190 0.000130 0.000016 15 H -0.002932 0.008469 -0.013008 0.000054 -0.000032 -0.000020 16 O -0.000147 0.000190 0.000054 0.000486 0.000196 0.000026 17 O -0.000042 0.000130 -0.000032 0.000196 0.000232 0.000022 18 H -0.000004 0.000016 -0.000020 0.000026 0.000022 0.000037 19 O 0.005581 0.000640 -0.008123 0.000412 0.000029 -0.000005 20 O -0.005492 0.001430 0.004600 -0.000134 -0.000013 0.000011 19 20 1 H -0.000042 0.000015 2 C 0.000029 -0.000118 3 H 0.000140 -0.000018 4 H 0.000019 -0.000016 5 C -0.000694 0.000650 6 H -0.000099 0.000109 7 C 0.026453 -0.011192 8 H 0.005024 -0.000327 9 H 0.002493 -0.000478 10 C -0.013758 0.007745 11 H -0.011928 0.004413 12 C -0.016236 0.002319 13 H 0.005581 -0.005492 14 H 0.000640 0.001430 15 H -0.008123 0.004600 16 O 0.000412 -0.000134 17 O 0.000029 -0.000013 18 H -0.000005 0.000011 19 O 0.464046 -0.165123 20 O -0.165123 0.872517 Mulliken charges and spin densities: 1 2 1 H 0.235485 0.000006 2 C -1.169084 -0.000069 3 H 0.253712 -0.000005 4 H 0.292341 -0.000027 5 C 0.772047 -0.001159 6 H 0.213721 0.000587 7 C -0.355288 0.007899 8 H 0.238742 0.000867 9 H 0.318357 -0.000082 10 C 0.515114 -0.014843 11 H 0.230529 0.002643 12 C -1.070648 0.006666 13 H 0.272498 0.000617 14 H 0.306770 0.000136 15 H 0.213672 -0.002888 16 O -0.475279 -0.000027 17 O -0.324583 -0.000054 18 H 0.167870 -0.000020 19 O -0.232851 0.288856 20 O -0.403125 0.710898 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.387546 -0.000095 5 C 0.985769 -0.000572 7 C 0.201810 0.008684 10 C 0.745643 -0.012201 12 C -0.277708 0.004531 16 O -0.475279 -0.000027 17 O -0.156712 -0.000074 19 O -0.232851 0.288856 20 O -0.403125 0.710898 APT charges: 1 1 H 0.003452 2 C -0.019884 3 H -0.000540 4 H 0.009561 5 C 0.478598 6 H -0.057564 7 C 0.003826 8 H -0.001959 9 H -0.001144 10 C 0.442508 11 H -0.020799 12 C -0.030107 13 H 0.002371 14 H 0.011201 15 H 0.020550 16 O -0.336290 17 O -0.302434 18 H 0.244893 19 O -0.326377 20 O -0.119862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.007411 5 C 0.421034 7 C 0.000723 10 C 0.421709 12 C 0.004015 16 O -0.336290 17 O -0.057541 19 O -0.326377 20 O -0.119862 Electronic spatial extent (au): = 1627.9187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1382 Y= -0.5912 Z= 2.2363 Tot= 3.1500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0399 YY= -48.9479 ZZ= -54.7820 XY= 0.5060 XZ= -0.2284 YZ= -1.0760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4500 YY= 8.6421 ZZ= 2.8079 XY= 0.5060 XZ= -0.2284 YZ= -1.0760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.1273 YYY= -21.3315 ZZZ= -5.9709 XYY= 11.5970 XXY= -6.3489 XXZ= 13.4709 XZZ= -4.3804 YZZ= 0.5433 YYZ= -0.7925 XYZ= -2.1789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1606.4453 YYYY= -319.6346 ZZZZ= -205.6369 XXXY= -10.6596 XXXZ= -15.1072 YYYX= -56.8513 YYYZ= 4.4721 ZZZX= 4.8409 ZZZY= 3.2556 XXYY= -274.1738 XXZZ= -279.4366 YYZZ= -91.6143 XXYZ= -6.8427 YYXZ= 0.7626 ZZXY= -3.6876 N-N= 4.909626292883D+02 E-N=-2.148716303043D+03 KE= 4.950150940976D+02 Exact polarizability: 99.636 1.285 80.656 3.266 -0.252 71.763 Approx polarizability: 94.258 -0.383 87.240 3.937 0.904 80.823 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01648 0.00588 0.00550 2 C(13) -0.00006 -0.07260 -0.02591 -0.02422 3 H(1) 0.00000 0.00307 0.00110 0.00103 4 H(1) -0.00001 -0.02780 -0.00992 -0.00927 5 C(13) -0.00064 -0.71414 -0.25482 -0.23821 6 H(1) 0.00005 0.23853 0.08511 0.07956 7 C(13) 0.00022 0.24491 0.08739 0.08169 8 H(1) -0.00006 -0.24720 -0.08821 -0.08246 9 H(1) -0.00014 -0.63205 -0.22553 -0.21083 10 C(13) -0.01023 -11.50565 -4.10550 -3.83787 11 H(1) 0.00311 13.90550 4.96183 4.63838 12 C(13) 0.00507 5.70313 2.03502 1.90236 13 H(1) -0.00020 -0.89165 -0.31816 -0.29742 14 H(1) -0.00016 -0.69770 -0.24896 -0.23273 15 H(1) -0.00032 -1.44121 -0.51426 -0.48074 16 O(17) 0.00061 -0.36682 -0.13089 -0.12236 17 O(17) -0.00006 0.03761 0.01342 0.01254 18 H(1) 0.00000 -0.00766 -0.00273 -0.00256 19 O(17) 0.03975 -24.09822 -8.59884 -8.03830 20 O(17) 0.03962 -24.01477 -8.56907 -8.01047 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001111 -0.000499 -0.000612 2 Atom 0.001495 -0.000748 -0.000747 3 Atom 0.001398 -0.000586 -0.000812 4 Atom 0.001014 -0.000518 -0.000496 5 Atom 0.002432 -0.001266 -0.001165 6 Atom 0.002316 -0.001427 -0.000888 7 Atom 0.008927 -0.005024 -0.003903 8 Atom 0.007249 -0.002956 -0.004294 9 Atom 0.004551 -0.002053 -0.002498 10 Atom 0.013747 -0.004888 -0.008859 11 Atom 0.012721 -0.002249 -0.010471 12 Atom -0.007321 0.002191 0.005129 13 Atom -0.002089 -0.004396 0.006486 14 Atom 0.002011 -0.000792 -0.001220 15 Atom -0.003141 0.001125 0.002016 16 Atom 0.002648 -0.001336 -0.001311 17 Atom 0.001468 -0.000777 -0.000690 18 Atom 0.001052 -0.000367 -0.000685 19 Atom -0.613063 -0.819651 1.432714 20 Atom -1.190861 -1.470217 2.661078 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000752 0.000555 0.000205 2 Atom 0.000436 0.000321 0.000074 3 Atom 0.000728 -0.000096 -0.000016 4 Atom 0.000218 0.000225 0.000031 5 Atom 0.000453 0.000759 0.000030 6 Atom -0.000231 0.001421 -0.000079 7 Atom 0.003210 0.003718 0.001636 8 Atom 0.004730 -0.002212 -0.000958 9 Atom 0.004904 0.003986 0.002153 10 Atom -0.006781 0.006957 -0.004152 11 Atom -0.011087 -0.002684 0.001656 12 Atom 0.000860 0.001847 -0.019352 13 Atom -0.001025 0.005345 -0.001315 14 Atom -0.003504 0.002996 -0.002653 15 Atom -0.004280 0.006848 -0.009833 16 Atom -0.000771 -0.000328 -0.000011 17 Atom -0.000491 0.000248 -0.000061 18 Atom -0.000746 0.000114 -0.000050 19 Atom 0.010359 -0.641857 -0.180511 20 Atom 0.079081 -1.172806 -0.354872 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.427 -0.152 -0.143 -0.4329 0.8119 0.3916 1 H(1) Bbb -0.0008 -0.409 -0.146 -0.136 -0.0743 -0.4651 0.8821 Bcc 0.0016 0.836 0.298 0.279 0.8984 0.3528 0.2617 Baa -0.0008 -0.112 -0.040 -0.037 -0.1343 0.9429 -0.3046 2 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 -0.1858 0.2780 0.9424 Bcc 0.0016 0.218 0.078 0.073 0.9734 0.1832 0.1378 Baa -0.0008 -0.446 -0.159 -0.149 -0.2725 0.7579 -0.5927 3 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 -0.1547 0.5735 0.8045 Bcc 0.0016 0.875 0.312 0.292 0.9496 0.3109 -0.0391 Baa -0.0005 -0.293 -0.104 -0.098 -0.1372 0.9905 -0.0061 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.1423 -0.0136 0.9897 Bcc 0.0011 0.575 0.205 0.192 0.9803 0.1366 0.1428 Baa -0.0014 -0.185 -0.066 -0.062 -0.2186 0.6996 0.6803 5 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 -0.0587 -0.7053 0.7064 Bcc 0.0026 0.354 0.126 0.118 0.9740 0.1145 0.1953 Baa -0.0014 -0.771 -0.275 -0.257 0.1982 0.9045 -0.3777 6 H(1) Bbb -0.0014 -0.760 -0.271 -0.253 -0.2990 0.4227 0.8555 Bcc 0.0029 1.531 0.546 0.511 0.9334 -0.0567 0.3542 Baa -0.0062 -0.834 -0.298 -0.278 -0.0542 0.8543 -0.5170 7 C(13) Bbb -0.0045 -0.604 -0.215 -0.201 -0.3382 0.4714 0.8145 Bcc 0.0107 1.438 0.513 0.480 0.9395 0.2190 0.2634 Baa -0.0049 -2.592 -0.925 -0.865 -0.2384 0.8390 0.4892 8 H(1) Bbb -0.0047 -2.490 -0.888 -0.830 0.3205 -0.4075 0.8551 Bcc 0.0095 5.082 1.813 1.695 0.9167 0.3607 -0.1718 Baa -0.0047 -2.489 -0.888 -0.830 -0.4472 0.8922 -0.0636 9 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 -0.3560 -0.1123 0.9277 Bcc 0.0090 4.777 1.704 1.593 0.8205 0.4375 0.3679 Baa -0.0118 -1.583 -0.565 -0.528 -0.1377 0.4075 0.9028 10 C(13) Bbb -0.0065 -0.868 -0.310 -0.290 0.3995 0.8569 -0.3258 Bcc 0.0183 2.451 0.875 0.818 0.9063 -0.3158 0.2808 Baa -0.0108 -5.775 -2.061 -1.926 0.0585 -0.1159 0.9915 11 H(1) Bbb -0.0081 -4.336 -1.547 -1.446 0.4757 0.8765 0.0744 Bcc 0.0189 10.111 3.608 3.373 0.8777 -0.4673 -0.1064 Baa -0.0162 -2.167 -0.773 -0.723 -0.2092 0.7144 0.6678 12 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 0.9775 0.1705 0.1238 Bcc 0.0231 3.098 1.106 1.033 0.0254 -0.6787 0.7340 Baa -0.0050 -2.655 -0.948 -0.886 0.6991 0.6703 -0.2491 13 H(1) Bbb -0.0043 -2.277 -0.813 -0.760 -0.5696 0.7326 0.3727 Bcc 0.0092 4.933 1.760 1.645 0.4323 -0.1187 0.8939 Baa -0.0037 -1.966 -0.702 -0.656 0.0999 0.7355 0.6702 14 H(1) Bbb -0.0028 -1.473 -0.526 -0.491 0.6861 0.4369 -0.5817 Bcc 0.0064 3.439 1.227 1.147 0.7207 -0.5179 0.4609 Baa -0.0092 -4.892 -1.746 -1.632 -0.4723 0.4982 0.7271 15 H(1) Bbb -0.0057 -3.058 -1.091 -1.020 0.7837 0.6149 0.0878 Bcc 0.0149 7.951 2.837 2.652 0.4034 -0.6113 0.6809 Baa -0.0015 0.109 0.039 0.036 0.1975 0.9046 0.3778 16 O(17) Bbb -0.0013 0.095 0.034 0.032 0.0013 -0.3856 0.9226 Bcc 0.0028 -0.204 -0.073 -0.068 0.9803 -0.1817 -0.0773 Baa -0.0009 0.064 0.023 0.021 0.1989 0.9785 0.0540 17 O(17) Bbb -0.0007 0.052 0.019 0.017 -0.1194 -0.0305 0.9924 Bcc 0.0016 -0.116 -0.041 -0.039 0.9727 -0.2039 0.1108 Baa -0.0007 -0.370 -0.132 -0.123 0.0260 0.2106 0.9772 18 H(1) Bbb -0.0007 -0.366 -0.131 -0.122 0.3974 0.8948 -0.2034 Bcc 0.0014 0.736 0.263 0.246 0.9173 -0.3936 0.0604 Baa -0.8585 62.121 22.166 20.721 0.5109 0.8339 0.2088 19 O(17) Bbb -0.7716 55.833 19.923 18.624 0.8146 -0.5472 0.1924 Bcc 1.6301 -117.954 -42.089 -39.345 -0.2747 -0.0718 0.9588 Baa -1.5318 110.841 39.551 36.973 0.8110 0.5186 0.2707 20 O(17) Bbb -1.4876 107.642 38.409 35.906 -0.5196 0.8512 -0.0741 Bcc 3.0194 -218.483 -77.960 -72.878 -0.2689 -0.0806 0.9598 --------------------------------------------------------------------------------- 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 --- -5.9326 -3.9639 0.0008 0.0010 0.0015 6.2769 Low frequencies --- 44.4158 74.9614 99.8328 Diagonal vibrational polarizability: 17.1368372 16.8421808 87.7340451 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 -- 44.3900 74.9610 99.8324 Red. masses -- 3.6963 5.6376 5.1650 Frc consts -- 0.0043 0.0187 0.0303 IR Inten -- 1.2200 1.9851 3.4337 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.13 0.18 -0.16 -0.13 0.26 0.12 -0.09 0.26 2 6 0.01 -0.04 0.10 -0.05 -0.03 0.20 0.06 0.03 0.13 3 1 -0.02 0.06 0.15 0.04 0.08 0.25 0.09 0.19 0.22 4 1 0.02 -0.06 0.03 -0.06 -0.02 0.26 0.03 -0.07 0.06 5 6 0.01 -0.05 0.01 -0.02 -0.07 -0.03 0.00 0.08 -0.04 6 1 0.03 -0.14 -0.03 -0.13 -0.14 -0.07 -0.05 -0.03 -0.09 7 6 0.01 -0.03 0.07 0.01 -0.09 -0.19 0.01 0.12 -0.02 8 1 -0.01 -0.04 0.06 0.09 -0.21 -0.24 0.01 0.14 -0.01 9 1 0.05 -0.01 0.07 -0.01 0.00 -0.29 0.00 0.09 0.00 10 6 -0.01 -0.01 0.12 -0.04 -0.04 -0.10 0.07 0.06 -0.04 11 1 0.07 -0.13 0.24 -0.08 -0.12 -0.05 0.14 0.06 -0.03 12 6 -0.14 0.19 0.22 -0.07 0.08 -0.04 0.11 0.05 -0.04 13 1 -0.24 0.32 0.10 0.04 0.15 -0.09 0.11 0.05 -0.04 14 1 -0.15 0.23 0.42 -0.14 -0.01 -0.02 0.13 0.07 -0.05 15 1 -0.12 0.17 0.22 -0.14 0.18 0.05 0.13 0.03 -0.03 16 8 0.00 0.04 -0.08 0.16 0.01 -0.08 0.00 0.17 -0.13 17 8 0.02 0.02 -0.18 0.15 0.05 0.03 -0.27 -0.21 0.10 18 1 0.03 0.00 -0.26 0.18 0.02 -0.08 -0.56 -0.17 -0.20 19 8 0.03 -0.04 -0.11 0.01 0.02 -0.16 0.01 -0.06 -0.08 20 8 0.06 -0.09 -0.10 -0.17 0.05 0.33 0.05 -0.18 0.11 4 5 6 A A A Frequencies -- 122.7559 165.4266 201.4582 Red. masses -- 4.3018 3.0317 1.1079 Frc consts -- 0.0382 0.0489 0.0265 IR Inten -- 2.0777 5.8539 93.2018 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.10 -0.19 -0.01 -0.03 0.00 -0.07 0.09 -0.15 2 6 0.07 -0.02 -0.09 0.06 -0.13 0.12 0.01 -0.03 -0.02 3 1 0.06 -0.16 -0.16 0.31 -0.24 0.06 0.13 -0.17 -0.09 4 1 0.06 -0.03 -0.06 -0.02 -0.22 0.36 -0.01 -0.01 0.16 5 6 0.03 0.03 0.09 -0.06 0.00 0.05 -0.01 -0.01 0.01 6 1 0.10 0.09 0.12 -0.20 0.04 0.07 -0.01 0.00 0.01 7 6 0.02 0.07 0.18 0.00 0.08 -0.11 0.00 0.01 0.01 8 1 0.02 0.24 0.26 0.10 -0.02 -0.15 0.00 0.03 0.01 9 1 -0.01 -0.07 0.31 -0.02 0.15 -0.19 0.00 0.00 0.02 10 6 0.06 0.03 -0.05 0.01 0.08 -0.05 0.00 0.01 0.00 11 1 0.24 0.07 -0.05 -0.03 0.07 -0.04 0.00 0.02 -0.01 12 6 -0.11 -0.04 -0.11 0.14 0.09 -0.02 0.01 0.01 -0.01 13 1 -0.37 -0.07 -0.11 0.39 0.08 0.00 -0.01 0.00 0.00 14 1 -0.06 0.07 0.03 0.08 -0.04 -0.19 0.02 0.02 -0.01 15 1 -0.02 -0.15 -0.31 0.06 0.20 0.13 0.02 -0.01 -0.01 16 8 -0.12 -0.04 0.12 -0.13 -0.07 0.09 -0.02 -0.01 0.01 17 8 -0.02 0.05 -0.10 0.00 0.08 -0.12 0.01 0.03 0.05 18 1 0.06 0.08 0.17 0.13 0.13 0.26 0.10 -0.23 -0.90 19 8 0.08 0.00 -0.24 -0.06 -0.01 0.03 -0.01 0.00 0.00 20 8 -0.01 -0.07 0.20 0.02 -0.10 -0.01 0.00 -0.01 0.00 7 8 9 A A A Frequencies -- 230.4140 241.6582 264.1743 Red. masses -- 1.1425 1.3592 2.3443 Frc consts -- 0.0357 0.0468 0.0964 IR Inten -- 7.8558 0.7400 2.5377 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.31 -0.34 -0.09 0.06 -0.03 -0.11 0.00 0.13 2 6 -0.01 0.03 0.02 -0.06 0.05 -0.01 -0.09 0.08 0.05 3 1 0.33 -0.34 -0.17 -0.11 0.03 -0.02 -0.19 0.16 0.09 4 1 -0.06 0.15 0.55 -0.03 0.12 -0.02 -0.05 0.15 -0.03 5 6 0.01 0.01 -0.01 0.00 0.00 0.03 -0.02 0.02 0.05 6 1 0.01 -0.01 -0.01 0.02 0.01 0.03 -0.04 0.08 0.08 7 6 0.00 -0.02 0.01 0.00 -0.03 0.02 0.00 -0.05 -0.09 8 1 -0.02 -0.01 0.01 0.00 -0.03 0.03 0.07 -0.20 -0.16 9 1 -0.01 -0.03 0.01 -0.04 -0.04 0.02 -0.09 0.04 -0.22 10 6 0.01 -0.02 0.01 0.02 -0.04 0.01 0.05 -0.08 -0.03 11 1 0.00 -0.03 0.02 0.04 -0.06 0.03 0.03 -0.12 0.00 12 6 -0.01 -0.01 0.02 0.03 -0.02 0.03 0.11 -0.01 0.03 13 1 -0.08 0.00 0.00 0.58 -0.03 0.10 -0.26 0.07 -0.07 14 1 0.00 0.02 0.06 -0.22 -0.41 -0.26 0.31 0.32 0.24 15 1 0.01 -0.05 -0.01 -0.26 0.38 0.24 0.33 -0.33 -0.02 16 8 0.02 0.03 -0.03 -0.03 0.01 0.03 -0.09 -0.03 0.09 17 8 -0.02 -0.04 -0.03 -0.03 -0.01 -0.02 -0.06 -0.03 -0.07 18 1 -0.09 0.04 0.21 -0.03 -0.04 -0.12 -0.02 -0.08 -0.23 19 8 0.02 -0.01 0.01 0.07 0.00 -0.07 0.11 -0.02 -0.02 20 8 0.00 0.02 0.00 0.02 0.03 0.00 0.01 0.10 0.00 10 11 12 A A A Frequencies -- 318.2828 334.5805 357.9344 Red. masses -- 4.1459 2.5138 5.1844 Frc consts -- 0.2475 0.1658 0.3913 IR Inten -- 3.2913 1.6339 2.0936 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.11 -0.02 -0.25 -0.08 -0.01 0.32 0.12 -0.04 2 6 0.15 -0.17 -0.03 -0.14 -0.06 0.00 0.17 0.04 -0.01 3 1 0.31 -0.17 -0.03 -0.15 -0.05 0.00 0.17 -0.03 -0.04 4 1 0.03 -0.46 -0.02 -0.10 0.04 0.03 0.14 -0.06 -0.05 5 6 -0.07 0.06 -0.06 -0.06 -0.11 -0.06 0.11 0.07 0.11 6 1 -0.10 0.01 -0.08 -0.01 -0.17 -0.09 0.17 0.11 0.12 7 6 -0.07 -0.02 -0.03 -0.04 0.02 0.13 -0.02 -0.03 0.09 8 1 -0.17 -0.08 -0.07 -0.09 0.32 0.28 0.00 0.09 0.15 9 1 -0.14 -0.01 -0.07 0.05 -0.20 0.39 -0.09 -0.11 0.16 10 6 0.03 -0.15 0.05 0.00 0.04 -0.02 -0.08 -0.06 -0.03 11 1 0.07 -0.20 0.10 0.06 0.05 -0.02 -0.05 -0.08 -0.01 12 6 0.02 -0.10 0.10 0.18 0.07 0.02 0.15 0.03 0.05 13 1 0.01 -0.08 0.08 0.16 0.10 -0.01 0.26 0.10 0.00 14 1 0.03 -0.10 0.12 0.31 0.23 -0.03 0.28 0.16 -0.06 15 1 0.03 -0.12 0.11 0.29 -0.10 0.16 0.23 -0.11 0.33 16 8 -0.07 0.10 -0.08 0.00 -0.07 -0.09 0.09 0.08 0.09 17 8 -0.09 0.20 0.12 0.02 0.04 0.07 0.05 -0.11 -0.08 18 1 -0.05 0.20 0.16 0.07 0.05 0.16 -0.07 -0.07 -0.08 19 8 0.12 -0.07 -0.06 0.02 0.02 -0.08 -0.17 -0.08 -0.11 20 8 -0.04 0.13 -0.01 -0.01 0.03 -0.01 -0.31 0.07 -0.09 13 14 15 A A A Frequencies -- 455.5678 477.8723 561.7223 Red. masses -- 2.6428 2.5963 3.6535 Frc consts -- 0.3232 0.3493 0.6792 IR Inten -- 1.3602 5.5468 13.3468 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.03 0.05 0.15 0.10 -0.23 -0.19 0.00 0.02 2 6 0.00 0.02 0.02 -0.09 -0.12 -0.07 0.07 0.07 0.01 3 1 0.07 0.09 0.05 -0.33 -0.41 -0.22 -0.03 0.12 0.03 4 1 -0.01 0.04 0.08 -0.06 -0.13 -0.27 0.19 0.37 0.06 5 6 0.00 0.02 -0.06 -0.05 -0.08 0.20 0.19 -0.13 0.01 6 1 -0.04 0.05 -0.04 -0.05 -0.16 0.15 0.38 -0.21 -0.03 7 6 0.00 0.07 -0.04 0.02 -0.06 0.00 0.20 -0.16 0.03 8 1 -0.06 -0.17 -0.17 0.24 -0.29 -0.12 0.38 -0.32 -0.05 9 1 0.15 0.29 -0.21 -0.03 0.14 -0.23 0.23 0.02 -0.14 10 6 -0.06 0.12 0.20 -0.04 0.04 0.01 -0.01 0.01 0.00 11 1 0.02 0.07 0.24 -0.08 0.04 0.01 -0.11 0.01 0.00 12 6 0.03 -0.15 0.10 0.03 0.00 -0.01 0.01 0.00 -0.01 13 1 -0.01 -0.47 0.35 0.02 -0.06 0.03 0.04 -0.02 0.01 14 1 0.15 -0.09 -0.21 0.11 0.08 -0.09 0.05 0.04 -0.07 15 1 0.15 -0.31 -0.06 0.11 -0.10 0.01 0.04 -0.04 0.03 16 8 0.01 -0.06 -0.01 0.08 0.16 0.00 -0.12 -0.02 -0.06 17 8 0.03 -0.03 -0.01 -0.02 0.01 -0.01 -0.14 0.16 0.07 18 1 0.05 -0.04 -0.01 -0.14 0.07 0.05 -0.01 0.11 0.08 19 8 -0.03 0.08 -0.15 -0.01 0.07 -0.03 -0.09 0.04 -0.02 20 8 -0.01 -0.02 -0.01 0.05 -0.03 0.01 -0.05 -0.04 -0.02 16 17 18 A A A Frequencies -- 585.4755 823.4419 869.4532 Red. masses -- 3.2033 2.4186 2.4173 Frc consts -- 0.6470 0.9662 1.0767 IR Inten -- 5.5378 3.8016 3.3058 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.02 -0.06 0.13 0.14 -0.03 -0.13 -0.23 0.11 2 6 -0.09 -0.05 -0.01 0.07 0.07 0.02 -0.07 -0.05 -0.05 3 1 -0.26 -0.12 -0.05 0.04 0.01 -0.01 0.22 0.15 0.06 4 1 -0.01 0.11 -0.08 0.07 0.07 -0.01 -0.17 -0.23 0.14 5 6 0.00 -0.06 0.04 -0.02 0.00 0.08 0.02 0.01 -0.10 6 1 -0.08 -0.11 0.01 0.19 -0.15 -0.01 0.12 0.18 0.00 7 6 0.11 0.19 -0.01 -0.12 0.03 0.13 0.02 -0.12 0.02 8 1 0.23 0.00 -0.10 0.06 -0.47 -0.13 -0.11 -0.09 0.03 9 1 0.20 0.32 -0.13 -0.24 0.43 -0.33 0.24 -0.10 0.07 10 6 0.19 0.06 0.06 -0.09 0.03 0.03 -0.05 0.07 0.10 11 1 0.42 0.07 0.08 0.15 0.07 0.03 0.05 -0.08 0.23 12 6 0.00 0.00 0.00 -0.02 0.07 -0.10 -0.02 0.13 -0.11 13 1 -0.14 -0.07 0.04 0.10 0.06 -0.08 0.03 -0.18 0.14 14 1 -0.18 -0.19 0.17 0.09 0.17 -0.29 0.07 0.15 -0.50 15 1 -0.11 0.17 -0.32 0.04 -0.03 0.05 0.08 0.00 -0.28 16 8 0.01 0.00 -0.03 -0.03 -0.08 -0.12 0.04 0.07 0.11 17 8 0.00 0.00 0.01 0.04 -0.02 0.02 -0.03 0.01 -0.02 18 1 0.01 0.01 0.02 0.09 -0.04 0.03 -0.08 0.03 -0.03 19 8 0.00 -0.17 0.03 0.08 -0.09 0.03 0.07 -0.10 0.02 20 8 -0.17 0.06 -0.04 0.01 0.02 0.01 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 891.7056 919.0256 966.9771 Red. masses -- 2.3057 1.6052 1.7724 Frc consts -- 1.0802 0.7988 0.9765 IR Inten -- 8.7139 1.2386 3.6198 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.09 0.09 -0.30 -0.30 0.10 0.43 0.23 0.01 2 6 -0.07 0.00 -0.03 -0.06 -0.08 -0.06 -0.08 0.09 0.02 3 1 0.28 0.12 0.03 0.10 0.16 0.07 0.23 -0.07 -0.06 4 1 -0.25 -0.36 0.12 -0.08 -0.05 0.14 -0.31 -0.48 -0.02 5 6 -0.04 0.08 -0.02 0.05 0.02 -0.05 -0.08 0.06 0.02 6 1 0.20 0.11 -0.01 0.19 0.12 0.00 0.00 0.04 0.00 7 6 -0.03 -0.11 0.11 0.03 0.09 0.06 0.15 -0.03 0.00 8 1 -0.01 -0.43 -0.05 0.12 -0.15 -0.06 0.34 0.10 0.07 9 1 -0.12 0.12 -0.16 0.07 0.30 -0.14 0.31 -0.05 0.08 10 6 0.18 -0.04 0.06 -0.06 -0.01 -0.06 -0.04 0.03 -0.05 11 1 0.17 0.09 -0.04 0.07 0.18 -0.20 -0.04 0.03 -0.04 12 6 0.08 0.01 -0.05 -0.05 -0.08 0.02 -0.04 -0.03 0.03 13 1 -0.06 0.13 -0.16 0.14 0.22 -0.21 0.05 -0.01 0.03 14 1 -0.09 -0.13 0.26 0.07 0.10 0.12 0.04 0.06 -0.05 15 1 -0.05 0.20 -0.22 -0.04 -0.12 0.49 0.01 -0.10 0.20 16 8 -0.01 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.05 17 8 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 0.01 -0.01 0.00 -0.05 0.01 -0.01 0.05 -0.02 0.01 19 8 -0.10 0.11 -0.02 0.02 -0.01 0.00 0.03 -0.03 0.01 20 8 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1014.1875 1040.5752 1066.1611 Red. masses -- 3.3439 1.8404 2.3777 Frc consts -- 2.0265 1.1741 1.5924 IR Inten -- 6.9808 0.2565 21.6529 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.25 -0.06 -0.07 -0.17 0.10 0.07 -0.01 0.05 2 6 0.02 0.07 0.05 -0.03 0.00 -0.06 0.04 0.07 -0.04 3 1 0.00 -0.11 -0.05 0.21 0.18 0.04 0.26 0.20 0.02 4 1 0.01 -0.03 -0.11 -0.11 -0.13 0.14 0.00 -0.01 0.06 5 6 -0.06 -0.07 -0.06 0.02 0.02 0.08 -0.05 -0.15 -0.02 6 1 -0.23 -0.05 -0.04 0.37 0.02 0.07 0.05 -0.13 -0.01 7 6 -0.04 -0.02 0.02 -0.04 0.04 0.00 -0.08 -0.06 -0.01 8 1 -0.28 -0.15 -0.05 0.34 0.12 0.05 0.10 -0.05 0.01 9 1 0.31 0.11 0.00 -0.43 -0.02 -0.06 0.21 0.01 0.01 10 6 0.00 0.03 0.05 -0.03 0.02 -0.10 -0.11 0.15 -0.04 11 1 0.25 0.27 -0.12 -0.16 -0.14 0.02 -0.03 0.28 -0.14 12 6 0.00 -0.05 -0.05 0.03 0.02 0.09 0.12 -0.06 0.04 13 1 0.07 0.25 -0.27 -0.14 -0.24 0.27 -0.22 0.08 -0.09 14 1 0.02 0.04 0.19 -0.08 -0.15 0.01 -0.17 -0.28 0.52 15 1 -0.05 0.02 0.23 0.01 0.05 -0.26 -0.11 0.28 -0.21 16 8 0.23 -0.12 0.08 0.11 -0.08 -0.02 -0.05 0.08 0.04 17 8 -0.21 0.10 -0.06 -0.09 0.05 -0.02 0.05 -0.02 0.01 18 1 0.07 0.00 -0.07 0.07 -0.01 -0.02 -0.09 0.03 0.01 19 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.06 -0.05 -0.01 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 -- 1136.4069 1157.3691 1176.7233 Red. masses -- 2.2287 1.9873 2.3717 Frc consts -- 1.6958 1.5684 1.9349 IR Inten -- 9.7512 26.9935 8.5930 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.09 -0.07 0.29 0.24 -0.04 0.20 0.02 0.08 2 6 -0.07 -0.08 0.09 -0.08 0.02 0.09 -0.04 0.07 -0.04 3 1 -0.34 -0.35 -0.05 -0.05 -0.33 -0.09 0.31 0.11 -0.02 4 1 -0.03 -0.08 -0.13 -0.15 -0.26 -0.17 -0.16 -0.19 0.06 5 6 0.14 0.16 -0.02 0.15 -0.07 -0.11 0.02 -0.15 0.03 6 1 0.21 0.11 -0.05 0.45 -0.28 -0.21 0.24 -0.24 -0.01 7 6 0.03 0.00 0.00 -0.09 0.02 -0.01 0.00 0.17 -0.05 8 1 -0.13 0.04 0.01 -0.17 -0.05 -0.06 0.09 0.22 -0.02 9 1 0.00 0.03 -0.02 -0.17 0.05 -0.08 0.08 0.11 0.04 10 6 -0.14 0.01 0.07 0.06 0.03 -0.08 -0.03 -0.16 0.13 11 1 -0.39 0.00 0.05 0.20 0.06 -0.09 -0.34 -0.38 0.28 12 6 0.10 -0.03 -0.05 -0.03 0.01 0.06 0.02 0.00 -0.10 13 1 -0.16 0.17 -0.24 0.03 -0.15 0.19 0.03 0.20 -0.27 14 1 -0.09 -0.16 0.31 0.01 0.02 -0.10 0.02 0.03 0.00 15 1 -0.11 0.27 -0.21 0.04 -0.09 0.03 -0.03 0.06 -0.05 16 8 0.00 -0.04 -0.03 -0.04 0.03 0.07 -0.01 0.02 0.03 17 8 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 0.00 -0.04 0.01 0.00 -0.03 0.01 0.01 19 8 0.04 -0.03 -0.02 -0.01 0.00 0.01 -0.04 0.02 -0.02 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1190.1759 1273.4557 1287.9507 Red. masses -- 2.2102 5.7793 1.6155 Frc consts -- 1.8446 5.5220 1.5789 IR Inten -- 14.5693 15.0142 1.5232 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.12 0.09 0.03 0.04 -0.01 0.04 -0.07 0.07 2 6 -0.03 0.00 -0.04 0.00 0.02 0.00 -0.02 0.01 -0.02 3 1 0.11 0.07 0.01 0.06 0.01 -0.01 0.06 0.02 -0.01 4 1 -0.10 -0.12 0.11 0.00 -0.02 -0.04 -0.07 -0.05 0.09 5 6 0.08 0.00 0.16 -0.03 -0.04 -0.07 0.06 -0.02 0.10 6 1 0.32 0.07 0.19 -0.09 -0.21 -0.15 -0.02 0.15 0.19 7 6 -0.05 -0.05 -0.16 0.05 0.03 0.02 -0.02 0.03 -0.01 8 1 -0.32 0.25 0.00 0.10 0.01 0.01 -0.54 -0.07 -0.08 9 1 -0.18 -0.34 0.11 -0.67 -0.10 -0.08 0.60 0.18 0.04 10 6 0.06 0.13 0.10 0.02 0.03 0.04 -0.05 -0.09 -0.07 11 1 0.25 0.27 0.01 -0.21 -0.11 0.14 0.21 0.00 -0.13 12 6 -0.05 -0.06 -0.04 -0.02 -0.03 -0.03 0.03 0.05 0.04 13 1 0.13 0.16 -0.19 0.05 0.08 -0.10 -0.10 -0.10 0.13 14 1 0.09 0.15 0.06 0.06 0.08 0.01 -0.08 -0.12 -0.08 15 1 -0.06 -0.05 0.29 -0.04 0.01 0.08 0.06 0.00 -0.15 16 8 -0.02 -0.02 -0.07 0.01 0.01 0.04 -0.01 -0.01 -0.04 17 8 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 18 1 0.07 -0.02 0.03 -0.07 0.03 -0.01 0.10 -0.03 0.02 19 8 0.01 -0.02 0.00 0.31 0.22 0.10 0.05 0.07 0.02 20 8 -0.02 0.00 -0.01 -0.29 -0.23 -0.10 -0.04 -0.04 -0.01 31 32 33 A A A Frequencies -- 1315.0009 1358.3966 1381.6707 Red. masses -- 1.2826 1.2495 1.1900 Frc consts -- 1.3067 1.3584 1.3385 IR Inten -- 2.1891 5.9278 0.8152 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.05 -0.08 0.01 -0.06 0.07 0.15 0.12 -0.04 2 6 0.02 -0.03 0.03 -0.02 0.03 -0.01 -0.02 -0.02 0.04 3 1 -0.11 -0.02 0.03 0.05 -0.05 -0.05 0.07 -0.06 0.02 4 1 0.09 0.10 -0.04 -0.07 -0.10 0.00 0.07 0.13 -0.10 5 6 -0.06 0.05 -0.02 0.08 -0.02 -0.01 0.01 -0.08 -0.03 6 1 0.45 -0.02 -0.05 -0.46 0.06 0.03 0.07 0.74 0.38 7 6 -0.08 -0.02 -0.05 0.03 -0.01 0.02 -0.03 0.01 0.02 8 1 0.47 0.16 0.05 0.04 0.00 0.02 0.09 -0.05 -0.01 9 1 0.34 -0.01 0.08 -0.28 -0.03 -0.05 0.00 0.02 0.02 10 6 -0.04 -0.03 0.01 -0.08 0.03 -0.03 0.03 0.03 -0.02 11 1 0.52 -0.15 0.19 0.58 -0.34 0.37 -0.11 -0.14 0.10 12 6 0.01 -0.01 -0.01 0.03 -0.01 -0.03 -0.01 -0.02 0.00 13 1 -0.01 0.06 -0.07 -0.09 -0.02 -0.04 0.04 0.00 -0.01 14 1 0.02 0.01 -0.02 -0.06 -0.08 0.12 0.04 0.05 0.04 15 1 -0.03 0.04 -0.03 -0.01 0.03 0.13 -0.04 0.03 0.02 16 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 18 1 0.00 0.00 0.00 0.06 -0.02 0.01 -0.35 0.14 -0.06 19 8 0.01 0.05 0.02 -0.03 0.02 0.01 0.00 0.00 0.00 20 8 -0.01 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1390.3071 1403.2950 1415.1611 Red. masses -- 1.2933 1.2617 1.2710 Frc consts -- 1.4729 1.4638 1.4998 IR Inten -- 3.2089 71.1715 4.9842 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 0.04 0.00 -0.01 0.01 0.42 0.27 -0.20 2 6 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.09 -0.10 0.00 3 1 0.07 -0.06 -0.03 0.03 -0.04 -0.01 0.33 0.32 0.21 4 1 -0.02 -0.02 -0.05 0.01 0.00 -0.05 0.16 0.45 -0.02 5 6 0.06 -0.03 -0.02 0.04 -0.02 -0.02 0.00 0.01 -0.01 6 1 -0.27 0.17 0.08 -0.15 0.17 0.07 0.07 -0.02 -0.03 7 6 -0.01 0.01 -0.02 -0.08 -0.01 0.02 0.04 0.01 -0.01 8 1 0.36 0.10 0.04 0.22 -0.03 0.01 -0.06 0.00 -0.01 9 1 -0.20 -0.08 0.01 0.16 0.05 0.03 -0.13 -0.06 0.00 10 6 -0.05 -0.09 0.08 0.05 0.04 -0.02 -0.03 -0.02 0.02 11 1 0.22 0.50 -0.37 -0.23 -0.13 0.08 0.11 0.11 -0.06 12 6 0.00 0.01 0.06 -0.02 -0.03 0.02 0.01 0.03 -0.03 13 1 -0.05 0.17 -0.09 0.08 0.07 -0.06 -0.06 -0.13 0.09 14 1 0.06 0.01 -0.31 0.09 0.09 -0.03 -0.11 -0.09 0.11 15 1 -0.01 0.06 -0.29 -0.05 0.02 -0.05 0.06 -0.05 0.14 16 8 0.00 0.00 -0.01 -0.01 0.05 -0.01 0.00 0.02 0.00 17 8 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.00 18 1 0.01 0.00 0.00 0.78 -0.30 0.14 0.23 -0.09 0.04 19 8 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1419.6420 1430.0597 1482.5108 Red. masses -- 1.3311 1.5794 1.0802 Frc consts -- 1.5806 1.9031 1.3988 IR Inten -- 25.5692 28.1332 1.0132 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.08 -0.07 -0.25 0.02 -0.04 0.09 -0.16 0.20 2 6 -0.02 -0.03 -0.01 0.06 0.04 0.04 -0.01 0.01 0.00 3 1 0.07 0.13 0.07 -0.15 -0.10 -0.03 0.11 -0.21 -0.11 4 1 0.04 0.14 0.04 -0.01 -0.20 -0.13 0.07 0.18 -0.01 5 6 -0.03 0.00 0.01 -0.12 -0.08 -0.04 -0.02 0.00 -0.01 6 1 0.07 -0.10 -0.04 0.46 0.32 0.16 0.04 0.03 0.01 7 6 0.06 -0.01 0.02 0.12 0.03 0.00 0.02 -0.07 0.01 8 1 -0.31 0.00 0.01 -0.29 -0.01 -0.03 -0.10 0.50 0.28 9 1 -0.08 0.05 -0.09 -0.33 -0.07 -0.05 -0.02 0.37 -0.43 10 6 -0.01 0.04 -0.05 -0.05 -0.03 0.01 0.00 -0.01 0.01 11 1 0.08 -0.20 0.15 0.20 0.09 -0.06 0.02 0.02 -0.01 12 6 0.00 -0.08 0.11 0.02 0.01 -0.01 -0.02 0.01 -0.01 13 1 -0.01 0.39 -0.29 -0.11 -0.05 0.04 0.27 -0.01 0.04 14 1 0.25 0.14 -0.39 -0.04 -0.05 -0.01 -0.04 0.03 0.18 15 1 -0.17 0.19 -0.39 -0.01 0.04 0.04 0.07 -0.11 -0.15 16 8 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 18 1 -0.03 0.01 0.00 0.39 -0.16 0.07 0.02 -0.01 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.8045 1495.4969 1509.6999 Red. masses -- 1.0534 1.0732 1.0526 Frc consts -- 1.3812 1.4142 1.4135 IR Inten -- 3.5135 3.8236 7.7544 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.32 -0.39 0.15 -0.14 0.18 0.37 0.06 0.00 2 6 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.04 3 1 -0.12 0.41 0.22 0.00 -0.16 -0.09 -0.55 0.13 0.04 4 1 -0.10 -0.33 -0.08 0.03 0.15 0.12 -0.12 -0.03 0.65 5 6 0.03 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.03 6 1 -0.10 0.01 0.03 0.03 -0.03 -0.02 0.01 0.09 0.03 7 6 0.00 -0.01 0.00 0.02 0.04 0.00 0.00 -0.01 0.00 8 1 -0.02 0.11 0.06 0.00 -0.25 -0.15 0.04 0.12 0.06 9 1 0.00 0.09 -0.09 -0.03 -0.20 0.21 -0.04 0.08 -0.10 10 6 -0.02 -0.01 0.00 -0.04 -0.02 -0.01 0.01 -0.01 0.01 11 1 0.04 0.01 -0.01 0.10 0.03 -0.03 0.00 0.03 -0.02 12 6 -0.03 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.00 -0.01 13 1 0.38 -0.03 0.06 0.40 -0.18 0.18 -0.12 -0.07 0.04 14 1 0.03 0.13 0.25 0.21 0.37 0.35 0.05 0.05 -0.04 15 1 0.03 -0.06 -0.25 -0.14 0.19 -0.29 -0.07 0.11 0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.03 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.6397 3032.2355 3057.6333 Red. masses -- 1.0490 1.0835 1.0387 Frc consts -- 1.4104 5.8696 5.7213 IR Inten -- 12.3726 23.4787 7.6109 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.03 0.06 0.01 -0.03 -0.03 0.11 -0.37 -0.39 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.04 -0.01 3 1 -0.14 -0.04 -0.03 0.00 0.03 -0.07 0.00 -0.25 0.52 4 1 -0.01 0.05 0.19 -0.03 0.01 0.00 -0.35 0.16 -0.07 5 6 -0.01 0.00 -0.01 0.00 0.04 -0.07 0.00 0.00 0.00 6 1 0.06 0.05 0.01 0.00 -0.44 0.88 0.00 0.02 -0.03 7 6 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 8 1 0.03 -0.17 -0.10 0.01 0.05 -0.10 0.01 0.08 -0.17 9 1 -0.05 -0.14 0.14 0.00 -0.02 -0.01 -0.05 0.16 0.16 10 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.05 0.07 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.02 13 1 0.31 0.30 -0.18 0.00 -0.03 -0.04 0.02 -0.16 -0.19 14 1 -0.29 -0.33 0.05 -0.06 0.04 -0.01 -0.15 0.12 -0.03 15 1 0.34 -0.48 -0.24 0.03 0.02 0.00 0.14 0.10 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3058.1548 3063.2861 3105.4873 Red. masses -- 1.0371 1.0577 1.0956 Frc consts -- 5.7147 5.8477 6.2253 IR Inten -- 13.6813 18.4523 2.5777 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.15 -0.16 0.04 -0.13 -0.13 0.01 -0.04 -0.04 2 6 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 1 0.00 -0.10 0.20 0.00 -0.09 0.18 0.00 0.03 -0.06 4 1 -0.14 0.07 -0.03 -0.14 0.06 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 -0.03 0.06 0.00 -0.02 0.05 0.00 -0.03 0.06 7 6 0.00 -0.01 0.00 -0.01 0.06 -0.01 0.01 -0.01 -0.07 8 1 0.00 0.03 -0.06 -0.02 -0.27 0.56 -0.01 -0.26 0.52 9 1 -0.01 0.05 0.05 0.15 -0.48 -0.49 -0.11 0.34 0.32 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 11 1 0.00 -0.02 -0.02 0.00 0.03 0.03 0.07 -0.39 -0.47 12 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.05 0.42 0.50 0.00 -0.01 -0.01 -0.01 0.07 0.08 14 1 0.39 -0.29 0.07 -0.01 0.01 0.00 -0.09 0.07 -0.02 15 1 -0.36 -0.25 -0.03 0.01 0.00 0.00 0.06 0.04 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3119.6318 3133.5287 3139.2457 Red. masses -- 1.0957 1.1024 1.0999 Frc consts -- 6.2826 6.3774 6.3863 IR Inten -- 5.8828 23.5532 23.7230 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.08 -0.08 -0.14 0.50 0.50 0.01 -0.03 -0.03 2 6 0.00 0.00 0.01 0.01 -0.02 -0.09 0.00 0.00 0.01 3 1 0.00 0.05 -0.10 0.00 -0.30 0.58 0.00 0.02 -0.04 4 1 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.02 0.05 0.00 -0.05 0.09 0.00 0.00 0.01 7 6 0.01 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 -0.20 0.39 0.00 -0.05 0.09 0.00 0.04 -0.08 9 1 -0.09 0.30 0.29 -0.03 0.08 0.07 0.02 -0.07 -0.07 10 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.03 11 1 -0.07 0.42 0.51 0.00 0.02 0.02 0.04 -0.25 -0.30 12 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.04 0.07 0.03 13 1 0.02 -0.16 -0.19 0.00 -0.04 -0.05 0.04 -0.36 -0.45 14 1 0.21 -0.15 0.04 0.05 -0.04 0.01 0.55 -0.41 0.11 15 1 -0.12 -0.07 0.00 -0.03 -0.02 0.00 -0.06 -0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3151.0825 3154.6297 3836.8417 Red. masses -- 1.1020 1.1015 1.0685 Frc consts -- 6.4466 6.4583 9.2679 IR Inten -- 8.4908 11.5060 35.9673 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 0.04 -0.18 -0.20 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.06 -0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.15 0.31 0.00 0.00 0.00 4 1 -0.02 0.01 0.00 0.81 -0.34 0.15 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.07 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.08 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.29 -0.24 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 15 1 0.71 0.49 0.03 0.01 0.01 0.00 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 0.02 0.06 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.91 0.22 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 -- 586.287082329.909532538.57827 X 0.99969 0.02445 -0.00516 Y -0.02465 0.99878 -0.04282 Z 0.00410 0.04294 0.99907 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14773 0.03717 0.03412 Rotational constants (GHZ): 3.07826 0.77460 0.71093 Zero-point vibrational energy 435473.9 (Joules/Mol) 104.08077 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.87 107.85 143.64 176.62 238.01 (Kelvin) 289.85 331.51 347.69 380.09 457.94 481.39 514.99 655.46 687.55 808.19 842.37 1184.75 1250.95 1282.96 1322.27 1391.26 1459.19 1497.15 1533.97 1635.03 1665.19 1693.04 1712.40 1832.22 1853.07 1891.99 1954.43 1987.91 2000.34 2019.03 2036.10 2042.55 2057.53 2133.00 2146.37 2151.68 2172.12 2173.47 4362.71 4399.25 4400.00 4407.38 4468.10 4488.45 4508.44 4516.67 4533.70 4538.80 5520.35 Zero-point correction= 0.165863 (Hartree/Particle) Thermal correction to Energy= 0.176952 Thermal correction to Enthalpy= 0.177896 Thermal correction to Gibbs Free Energy= 0.128140 Sum of electronic and zero-point Energies= -497.699693 Sum of electronic and thermal Energies= -497.688605 Sum of electronic and thermal Enthalpies= -497.687660 Sum of electronic and thermal Free Energies= -497.737417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.039 38.506 104.721 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.629 Vibrational 109.262 32.545 33.100 Vibration 1 0.595 1.980 5.053 Vibration 2 0.599 1.966 4.019 Vibration 3 0.604 1.949 3.458 Vibration 4 0.610 1.930 3.057 Vibration 5 0.624 1.885 2.487 Vibration 6 0.638 1.838 2.120 Vibration 7 0.652 1.795 1.876 Vibration 8 0.658 1.777 1.791 Vibration 9 0.671 1.739 1.634 Vibration 10 0.705 1.639 1.319 Vibration 11 0.716 1.606 1.238 Vibration 12 0.733 1.559 1.131 Vibration 13 0.814 1.349 0.779 Vibration 14 0.834 1.299 0.716 Vibration 15 0.917 1.114 0.520 Vibration 16 0.942 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.114751D-58 -58.940243 -135.714925 Total V=0 0.224594D+18 17.351399 39.953073 Vib (Bot) 0.139504D-72 -72.855413 -167.755787 Vib (Bot) 1 0.465936D+01 0.668326 1.538879 Vib (Bot) 2 0.274942D+01 0.439241 1.011390 Vib (Bot) 3 0.205579D+01 0.312979 0.720660 Vib (Bot) 4 0.166367D+01 0.221068 0.509028 Vib (Bot) 5 0.122002D+01 0.086365 0.198863 Vib (Bot) 6 0.989207D+00 -0.004713 -0.010852 Vib (Bot) 7 0.854647D+00 -0.068213 -0.157066 Vib (Bot) 8 0.810783D+00 -0.091095 -0.209755 Vib (Bot) 9 0.733722D+00 -0.134469 -0.309626 Vib (Bot) 10 0.591220D+00 -0.228251 -0.525568 Vib (Bot) 11 0.556869D+00 -0.254247 -0.585425 Vib (Bot) 12 0.512782D+00 -0.290067 -0.667905 Vib (Bot) 13 0.374719D+00 -0.426294 -0.981578 Vib (Bot) 14 0.350620D+00 -0.455164 -1.048053 Vib (Bot) 15 0.276225D+00 -0.558737 -1.286540 Vib (Bot) 16 0.258842D+00 -0.586965 -1.351537 Vib (V=0) 0.273042D+04 3.436230 7.912211 Vib (V=0) 1 0.518611D+01 0.714842 1.645985 Vib (V=0) 2 0.329451D+01 0.517791 1.192259 Vib (V=0) 3 0.261572D+01 0.417591 0.961540 Vib (V=0) 4 0.223718D+01 0.349702 0.805218 Vib (V=0) 5 0.181850D+01 0.259713 0.598011 Vib (V=0) 6 0.160839D+01 0.206392 0.475234 Vib (V=0) 7 0.149016D+01 0.173234 0.398885 Vib (V=0) 8 0.145256D+01 0.162134 0.373327 Vib (V=0) 9 0.138789D+01 0.142355 0.327784 Vib (V=0) 10 0.127430D+01 0.105272 0.242397 Vib (V=0) 11 0.124840D+01 0.096354 0.221863 Vib (V=0) 12 0.121620D+01 0.085006 0.195733 Vib (V=0) 13 0.112483D+01 0.051088 0.117633 Vib (V=0) 14 0.111068D+01 0.045590 0.104976 Vib (V=0) 15 0.107123D+01 0.029881 0.068805 Vib (V=0) 16 0.106303D+01 0.026544 0.061120 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.666602D+06 5.823866 13.409948 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001514 0.000004436 0.000000217 2 6 -0.000002140 -0.000001647 -0.000002987 3 1 0.000000046 0.000000497 -0.000002722 4 1 0.000003232 0.000000109 -0.000000407 5 6 -0.000005719 -0.000006088 -0.000000492 6 1 0.000001417 0.000000807 -0.000000461 7 6 0.000000170 -0.000001845 0.000001275 8 1 -0.000000187 0.000001274 -0.000003012 9 1 -0.000001504 0.000000607 -0.000001201 10 6 0.000003052 0.000005131 0.000003552 11 1 0.000001552 -0.000002253 -0.000000842 12 6 0.000003115 0.000000000 0.000001808 13 1 0.000001429 0.000001702 0.000002838 14 1 0.000002129 -0.000001966 0.000002518 15 1 -0.000000992 -0.000000051 0.000001422 16 8 -0.000003037 0.000001305 -0.000002465 17 8 0.000006848 0.000003176 0.000000088 18 1 -0.000003119 -0.000006163 0.000001996 19 8 -0.000019793 -0.000013636 -0.000006312 20 8 0.000011987 0.000014603 0.000005189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019793 RMS 0.000004790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019278 RMS 0.000002902 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 --- 0.00187 0.00210 0.00267 0.00356 0.00462 Eigenvalues --- 0.00476 0.01015 0.03376 0.03676 0.03904 Eigenvalues --- 0.04089 0.04420 0.04453 0.04515 0.04568 Eigenvalues --- 0.05412 0.05585 0.06823 0.06963 0.07388 Eigenvalues --- 0.11232 0.12400 0.12449 0.12940 0.13459 Eigenvalues --- 0.14303 0.14390 0.17743 0.18137 0.18637 Eigenvalues --- 0.19052 0.19469 0.22108 0.24617 0.27104 Eigenvalues --- 0.28689 0.29983 0.30787 0.31859 0.32726 Eigenvalues --- 0.33629 0.33912 0.34106 0.34139 0.34246 Eigenvalues --- 0.34660 0.34739 0.34857 0.35078 0.35093 Eigenvalues --- 0.35342 0.43382 0.52781 0.53765 Angle between quadratic step and forces= 80.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023561 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06026 0.00000 0.00000 0.00001 0.00001 2.06027 R2 2.06014 0.00000 0.00000 0.00000 0.00000 2.06015 R3 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R4 2.86647 0.00000 0.00000 0.00001 0.00001 2.86649 R5 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R6 2.87556 0.00000 0.00000 0.00000 0.00000 2.87555 R7 2.69404 0.00000 0.00000 0.00000 0.00000 2.69404 R8 2.06229 0.00000 0.00000 0.00001 0.00001 2.06230 R9 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R10 2.87167 0.00000 0.00000 -0.00001 -0.00001 2.87166 R11 2.05695 0.00000 0.00000 0.00001 0.00001 2.05695 R12 2.85887 0.00000 0.00000 0.00001 0.00001 2.85888 R13 2.76280 0.00001 0.00000 0.00003 0.00003 2.76282 R14 2.06109 0.00000 0.00000 0.00001 0.00001 2.06110 R15 2.05836 0.00000 0.00000 0.00001 0.00001 2.05837 R16 2.05618 0.00000 0.00000 0.00001 0.00001 2.05618 R17 2.69164 0.00001 0.00000 0.00002 0.00002 2.69166 R18 1.81804 0.00001 0.00000 0.00001 0.00001 1.81805 R19 2.45521 -0.00002 0.00000 -0.00004 -0.00004 2.45516 A1 1.89714 0.00000 0.00000 -0.00001 -0.00001 1.89713 A2 1.89234 0.00000 0.00000 -0.00002 -0.00002 1.89232 A3 1.92048 0.00000 0.00000 0.00002 0.00002 1.92050 A4 1.89832 0.00000 0.00000 -0.00001 -0.00001 1.89832 A5 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A6 1.92900 0.00000 0.00000 0.00001 0.00001 1.92901 A7 1.91299 0.00000 0.00000 0.00000 0.00000 1.91298 A8 1.95540 0.00000 0.00000 0.00000 0.00000 1.95540 A9 1.95144 0.00000 0.00000 -0.00001 -0.00001 1.95143 A10 1.92171 0.00000 0.00000 0.00000 0.00000 1.92172 A11 1.88810 0.00000 0.00000 0.00000 0.00000 1.88809 A12 1.83188 0.00000 0.00000 0.00002 0.00002 1.83190 A13 1.90343 0.00000 0.00000 0.00002 0.00002 1.90344 A14 1.88059 0.00000 0.00000 0.00000 0.00000 1.88059 A15 1.99726 0.00000 0.00000 -0.00001 -0.00001 1.99725 A16 1.87240 0.00000 0.00000 -0.00001 -0.00001 1.87239 A17 1.90413 0.00000 0.00000 0.00002 0.00002 1.90415 A18 1.90205 0.00000 0.00000 -0.00002 -0.00002 1.90203 A19 1.93790 0.00000 0.00000 0.00000 0.00000 1.93790 A20 2.00853 0.00000 0.00000 0.00000 0.00000 2.00853 A21 1.81915 0.00000 0.00000 -0.00001 -0.00001 1.81914 A22 1.93225 0.00000 0.00000 -0.00002 -0.00002 1.93224 A23 1.84884 0.00000 0.00000 0.00000 0.00000 1.84884 A24 1.90677 0.00000 0.00000 0.00002 0.00002 1.90679 A25 1.93689 0.00000 0.00000 0.00002 0.00002 1.93691 A26 1.92081 0.00000 0.00000 0.00000 0.00000 1.92081 A27 1.91680 0.00000 0.00000 -0.00002 -0.00002 1.91678 A28 1.89733 0.00000 0.00000 0.00000 0.00000 1.89732 A29 1.90411 0.00000 0.00000 0.00000 0.00000 1.90411 A30 1.88706 0.00000 0.00000 -0.00001 -0.00001 1.88705 A31 1.88811 0.00000 0.00000 -0.00001 -0.00001 1.88810 A32 1.76469 0.00000 0.00000 -0.00001 -0.00001 1.76468 A33 1.95709 0.00001 0.00000 0.00004 0.00004 1.95713 D1 -1.04157 0.00000 0.00000 -0.00007 -0.00007 -1.04164 D2 1.09711 0.00000 0.00000 -0.00007 -0.00007 1.09704 D3 -3.13513 0.00000 0.00000 -0.00006 -0.00006 -3.13519 D4 -3.13497 0.00000 0.00000 -0.00007 -0.00007 -3.13504 D5 -0.99628 0.00000 0.00000 -0.00007 -0.00007 -0.99635 D6 1.05466 0.00000 0.00000 -0.00006 -0.00006 1.05460 D7 1.04787 0.00000 0.00000 -0.00007 -0.00007 1.04780 D8 -3.09663 0.00000 0.00000 -0.00007 -0.00007 -3.09671 D9 -1.04569 0.00000 0.00000 -0.00006 -0.00006 -1.04575 D10 0.98465 0.00000 0.00000 -0.00004 -0.00004 0.98461 D11 -1.04238 0.00000 0.00000 -0.00004 -0.00004 -1.04242 D12 3.12256 0.00000 0.00000 -0.00001 -0.00001 3.12254 D13 3.11837 0.00000 0.00000 -0.00005 -0.00005 3.11832 D14 1.09134 0.00000 0.00000 -0.00005 -0.00005 1.09129 D15 -1.02691 0.00000 0.00000 -0.00002 -0.00002 -1.02693 D16 -1.13651 0.00000 0.00000 -0.00004 -0.00004 -1.13655 D17 3.11964 0.00000 0.00000 -0.00004 -0.00004 3.11960 D18 1.00139 0.00000 0.00000 -0.00001 -0.00001 1.00138 D19 1.13831 0.00000 0.00000 0.00008 0.00008 1.13839 D20 -0.96978 0.00000 0.00000 0.00009 0.00009 -0.96969 D21 -3.02112 0.00000 0.00000 0.00008 0.00008 -3.02104 D22 -1.18490 0.00000 0.00000 -0.00028 -0.00028 -1.18518 D23 1.02727 0.00000 0.00000 -0.00030 -0.00030 1.02696 D24 3.11500 0.00000 0.00000 -0.00028 -0.00028 3.11472 D25 0.95262 0.00000 0.00000 -0.00025 -0.00025 0.95237 D26 -3.11840 0.00000 0.00000 -0.00027 -0.00027 -3.11867 D27 -1.03067 0.00000 0.00000 -0.00025 -0.00025 -1.03092 D28 2.99188 0.00000 0.00000 -0.00026 -0.00026 2.99161 D29 -1.07914 0.00000 0.00000 -0.00029 -0.00029 -1.07943 D30 1.00859 0.00000 0.00000 -0.00026 -0.00026 1.00833 D31 0.88467 0.00000 0.00000 -0.00020 -0.00020 0.88447 D32 -1.21625 0.00000 0.00000 -0.00021 -0.00021 -1.21646 D33 2.99144 0.00000 0.00000 -0.00019 -0.00019 2.99124 D34 3.09972 0.00000 0.00000 -0.00021 -0.00021 3.09950 D35 0.99879 0.00000 0.00000 -0.00022 -0.00022 0.99857 D36 -1.07670 0.00000 0.00000 -0.00020 -0.00020 -1.07691 D37 -1.15391 0.00000 0.00000 -0.00021 -0.00021 -1.15411 D38 3.02836 0.00000 0.00000 -0.00022 -0.00022 3.02814 D39 0.95286 0.00000 0.00000 -0.00020 -0.00020 0.95266 D40 2.88978 0.00000 0.00000 -0.00002 -0.00002 2.88975 D41 0.84386 0.00000 0.00000 -0.00002 -0.00002 0.84383 D42 -1.23814 0.00000 0.00000 -0.00001 -0.00001 -1.23815 D43 1.98167 0.00000 0.00000 0.00004 0.00004 1.98172 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.449847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4256 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.092 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5196 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5128 -DE/DX = 0.0 ! ! R13 R(10,19) 1.462 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4244 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.698 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.423 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0351 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7658 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3429 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5238 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.606 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.0362 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8091 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1061 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1799 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.9592 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0584 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.7498 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.4348 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2806 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.0988 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9794 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0337 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.0803 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.2296 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.71 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9308 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2499 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9755 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.0541 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.8246 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7087 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0973 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1204 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.181 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1096 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.133 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.6777 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.8599 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.6296 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.6203 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.0827 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.4278 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.0383 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.4241 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.9136 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.4165 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -59.7238 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.9094 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.6695 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 62.5292 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -58.8377 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.1173 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 178.7424 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 57.3756 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.2204 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.5645 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.0973 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -67.8899 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 58.858 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 178.4761 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 54.581 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -178.671 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -59.053 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 171.4219 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -61.8302 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 57.7879 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 50.6879 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -69.6861 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 171.3967 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.6006 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.2267 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.6906 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.114 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 173.5121 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.5948 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 165.5722 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 48.3494 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -70.94 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 20 hours 36 minutes 40.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 21:49:15 2017.