Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224580/Gau-134641.inp" -scrdir="/scratch/7224580/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 134651. 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-r027.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 -1.92836 -1.76912 1.79549 6 -2.15286 -1.39256 0.79031 1 -2.0366 -2.21398 0.0743 1 -3.19435 -1.05979 0.77352 6 -1.21792 -0.23731 0.4394 1 -1.34285 0.57547 1.16823 6 0.24962 -0.67849 0.36971 1 0.3498 -1.48075 -0.37021 1 0.51922 -1.09776 1.34787 6 1.24328 0.43106 0.01315 1 1.06669 0.79851 -1.00053 6 1.33892 1.57372 1.01238 1 1.538 1.20101 2.0238 1 0.40064 2.13751 1.03068 1 2.14228 2.26247 0.73181 8 -1.50199 0.29534 -0.86547 8 -2.83816 0.88695 -0.80645 1 -2.65312 1.74168 -1.23479 8 2.5969 -0.167 -0.01134 8 2.7898 -0.92451 -1.07797 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) 1.0935 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.0988 estimate D2E/DX2 ! ! R6 R(5,7) 1.534 estimate D2E/DX2 ! ! R7 R(5,16) 1.4377 estimate D2E/DX2 ! ! R8 R(7,8) 1.096 estimate D2E/DX2 ! ! R9 R(7,9) 1.0979 estimate D2E/DX2 ! ! R10 R(7,10) 1.5315 estimate D2E/DX2 ! ! R11 R(10,11) 1.0926 estimate D2E/DX2 ! ! R12 R(10,12) 1.5209 estimate D2E/DX2 ! ! R13 R(10,19) 1.4801 estimate D2E/DX2 ! ! R14 R(12,13) 1.0961 estimate D2E/DX2 ! ! R15 R(12,14) 1.0948 estimate D2E/DX2 ! ! R16 R(12,15) 1.0947 estimate D2E/DX2 ! ! R17 R(16,17) 1.4625 estimate D2E/DX2 ! ! R18 R(17,18) 0.9738 estimate D2E/DX2 ! ! R19 R(19,20) 1.3224 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6502 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2739 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1864 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6098 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6072 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4498 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.728 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.2463 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.5845 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.5871 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.7877 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.7343 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.187 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.7155 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.0183 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.4291 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.2904 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.952 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.7805 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.603 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.7274 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.5318 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.5663 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.8885 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.2331 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.1196 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.5138 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.3815 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.4888 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.012 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.0827 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.4225 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2239 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.5912 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.795 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.9898 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.7404 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.3542 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.8609 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.9893 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.6245 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.4093 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 57.7009 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -58.6643 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 179.6455 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -179.3959 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 64.239 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -57.4513 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -63.5336 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -179.8988 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 58.411 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 65.3525 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -55.1889 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -172.9777 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -64.9116 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 63.1956 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -179.9131 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 57.5163 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -174.3765 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -57.4852 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 174.0706 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -57.8221 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 59.0691 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 53.5155 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -66.6586 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 174.0877 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -178.7504 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 61.0754 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -58.1782 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -64.9591 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 174.8667 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 55.613 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 73.6824 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -44.7231 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -162.6465 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 132.6394 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 -1.928361 -1.769118 1.795494 2 6 0 -2.152864 -1.392558 0.790314 3 1 0 -2.036599 -2.213976 0.074301 4 1 0 -3.194350 -1.059789 0.773521 5 6 0 -1.217921 -0.237308 0.439395 6 1 0 -1.342847 0.575469 1.168229 7 6 0 0.249616 -0.678491 0.369707 8 1 0 0.349803 -1.480747 -0.370213 9 1 0 0.519218 -1.097762 1.347873 10 6 0 1.243275 0.431055 0.013154 11 1 0 1.066694 0.798513 -1.000526 12 6 0 1.338918 1.573723 1.012379 13 1 0 1.538001 1.201008 2.023800 14 1 0 0.400642 2.137513 1.030675 15 1 0 2.142279 2.262466 0.731811 16 8 0 -1.501985 0.295339 -0.865471 17 8 0 -2.838155 0.886949 -0.806447 18 1 0 -2.653123 1.741682 -1.234785 19 8 0 2.596901 -0.167004 -0.011342 20 8 0 2.789801 -0.924508 -1.077974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096625 0.000000 3 H 1.781044 1.095865 0.000000 4 H 1.774910 1.093485 1.778045 0.000000 5 C 2.165680 1.527045 2.170425 2.166653 0.000000 6 H 2.496673 2.161499 3.075544 2.501585 1.098823 7 C 2.822396 2.541400 2.769794 3.488460 1.534003 8 H 3.156497 2.760062 2.535770 3.747847 2.158556 9 H 2.577155 2.745505 3.065961 3.757913 2.140880 10 C 4.251679 3.932341 4.213965 4.742709 2.585706 11 H 4.835371 4.286427 4.456542 4.975643 2.892363 12 C 4.739511 4.587012 5.159532 5.248138 3.185211 13 H 4.570496 4.676597 5.314172 5.391618 3.489154 14 H 4.612046 4.363435 5.078410 4.817970 2.934132 15 H 5.827109 5.640113 6.159048 6.286392 4.198252 16 O 3.394777 2.452400 2.732333 2.717861 1.437734 17 O 3.827860 2.866256 3.321738 2.532383 2.332645 18 H 4.693995 3.764936 4.212011 3.489192 2.962952 19 O 5.129271 4.970403 5.066236 5.911993 3.842001 20 O 5.588491 5.304669 5.126851 6.265493 4.340102 6 7 8 9 10 6 H 0.000000 7 C 2.178530 0.000000 8 H 3.075694 1.095962 0.000000 9 H 2.509833 1.097853 1.768389 0.000000 10 C 2.836033 1.531529 2.144819 2.154766 0.000000 11 H 3.249482 2.174097 2.471083 3.067665 1.092590 12 C 2.865775 2.583036 3.495668 2.814480 1.520950 13 H 3.069623 2.815755 3.786149 2.603678 2.173106 14 H 2.344921 2.896475 3.880319 3.252949 2.158096 15 H 3.896476 3.516038 4.294074 3.782194 2.163040 16 O 2.059061 2.354170 2.613213 3.305281 2.885629 17 O 2.496460 3.656265 3.994917 4.455572 4.187798 18 H 2.975122 4.105792 4.488775 4.979590 4.296163 19 O 4.179027 2.432399 2.627577 2.651517 1.480060 20 O 4.937017 2.934083 2.600753 3.327206 2.328058 11 12 13 14 15 11 H 0.000000 12 C 2.174130 0.000000 13 H 3.087180 1.096140 0.000000 14 H 2.522365 1.094786 1.776774 0.000000 15 H 2.510186 1.094748 1.777943 1.771506 0.000000 16 O 2.620980 3.637488 4.290645 3.257140 4.438644 17 O 3.910669 4.607356 5.221080 3.927943 5.391012 18 H 3.844669 4.584141 5.336312 3.822888 5.209088 19 O 2.062096 2.379213 2.671054 3.349649 2.580946 20 O 2.438011 3.565921 3.963057 4.419327 3.721748 16 17 18 19 20 16 O 0.000000 17 O 1.462476 0.000000 18 H 1.885052 0.973796 0.000000 19 O 4.212382 5.593107 5.718623 0.000000 20 O 4.466835 5.918530 6.062885 1.322394 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 -1.928361 -1.769118 1.795494 2 6 0 -2.152864 -1.392558 0.790314 3 1 0 -2.036599 -2.213976 0.074301 4 1 0 -3.194350 -1.059789 0.773521 5 6 0 -1.217921 -0.237308 0.439395 6 1 0 -1.342847 0.575469 1.168229 7 6 0 0.249616 -0.678491 0.369707 8 1 0 0.349803 -1.480747 -0.370213 9 1 0 0.519218 -1.097762 1.347873 10 6 0 1.243275 0.431055 0.013154 11 1 0 1.066694 0.798513 -1.000526 12 6 0 1.338918 1.573723 1.012379 13 1 0 1.538001 1.201008 2.023800 14 1 0 0.400642 2.137513 1.030675 15 1 0 2.142279 2.262466 0.731811 16 8 0 -1.501985 0.295339 -0.865471 17 8 0 -2.838155 0.886949 -0.806447 18 1 0 -2.653123 1.741682 -1.234785 19 8 0 2.596901 -0.167004 -0.011342 20 8 0 2.789801 -0.924508 -1.077974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5662813 0.8054634 0.7604406 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 487.5518244142 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 = 487.5402081886 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.76D-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) = -497.863176410 A.U. after 19 cycles NFock= 19 Conv=0.72D-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 -- -19.36921 -19.32241 -19.32224 -19.31981 -10.36239 Alpha occ. eigenvalues -- -10.35891 -10.30620 -10.29862 -10.28448 -1.28943 Alpha occ. eigenvalues -- -1.22748 -1.03189 -0.98904 -0.88892 -0.84929 Alpha occ. eigenvalues -- -0.80505 -0.72131 -0.68349 -0.63300 -0.61035 Alpha occ. eigenvalues -- -0.60038 -0.59536 -0.57029 -0.54215 -0.52784 Alpha occ. eigenvalues -- -0.50355 -0.49860 -0.49760 -0.49167 -0.47333 Alpha occ. eigenvalues -- -0.44815 -0.44592 -0.43020 -0.41445 -0.36862 Alpha occ. eigenvalues -- -0.36650 -0.35469 Alpha virt. eigenvalues -- 0.02534 0.03326 0.03671 0.04280 0.05165 Alpha virt. eigenvalues -- 0.05563 0.05730 0.06202 0.07028 0.07522 Alpha virt. eigenvalues -- 0.08277 0.08505 0.10214 0.10603 0.11183 Alpha virt. eigenvalues -- 0.11513 0.12038 0.12404 0.12770 0.13116 Alpha virt. eigenvalues -- 0.13268 0.14124 0.14314 0.14333 0.15120 Alpha virt. eigenvalues -- 0.15470 0.15591 0.16249 0.16422 0.17089 Alpha virt. eigenvalues -- 0.17480 0.18334 0.19768 0.20096 0.20264 Alpha virt. eigenvalues -- 0.20787 0.21818 0.22289 0.22372 0.22871 Alpha virt. eigenvalues -- 0.23011 0.23611 0.24228 0.25271 0.25465 Alpha virt. eigenvalues -- 0.25760 0.26368 0.26549 0.27465 0.27736 Alpha virt. eigenvalues -- 0.28221 0.28558 0.28722 0.29112 0.30095 Alpha virt. eigenvalues -- 0.30774 0.30967 0.31600 0.31959 0.32768 Alpha virt. eigenvalues -- 0.33566 0.33679 0.34189 0.34743 0.35243 Alpha virt. eigenvalues -- 0.35970 0.36305 0.37182 0.37344 0.37992 Alpha virt. eigenvalues -- 0.38557 0.38636 0.39155 0.39493 0.40245 Alpha virt. eigenvalues -- 0.40580 0.40809 0.41685 0.42236 0.42316 Alpha virt. eigenvalues -- 0.42750 0.42845 0.43220 0.43845 0.44100 Alpha virt. eigenvalues -- 0.44795 0.44958 0.45558 0.45628 0.46461 Alpha virt. eigenvalues -- 0.46528 0.47105 0.48117 0.48710 0.49592 Alpha virt. eigenvalues -- 0.50387 0.51114 0.52010 0.52046 0.52677 Alpha virt. eigenvalues -- 0.53024 0.53422 0.54074 0.54353 0.54795 Alpha virt. eigenvalues -- 0.55915 0.57110 0.57391 0.57887 0.58831 Alpha virt. eigenvalues -- 0.59256 0.60099 0.60455 0.61025 0.61270 Alpha virt. eigenvalues -- 0.61904 0.62569 0.63546 0.64571 0.65048 Alpha virt. eigenvalues -- 0.66062 0.66422 0.67228 0.68821 0.69084 Alpha virt. eigenvalues -- 0.70010 0.71019 0.71765 0.72958 0.73270 Alpha virt. eigenvalues -- 0.73322 0.74318 0.74678 0.74881 0.75479 Alpha virt. eigenvalues -- 0.76605 0.77680 0.77946 0.78488 0.79962 Alpha virt. eigenvalues -- 0.80408 0.80747 0.81690 0.82184 0.82239 Alpha virt. eigenvalues -- 0.82591 0.83095 0.84063 0.84364 0.84903 Alpha virt. eigenvalues -- 0.85823 0.86459 0.87132 0.87704 0.88404 Alpha virt. eigenvalues -- 0.88669 0.89074 0.90095 0.90501 0.91499 Alpha virt. eigenvalues -- 0.91995 0.92587 0.92885 0.93862 0.94832 Alpha virt. eigenvalues -- 0.95122 0.95472 0.95984 0.96388 0.97216 Alpha virt. eigenvalues -- 0.98073 0.98362 0.99049 0.99444 1.00062 Alpha virt. eigenvalues -- 1.01099 1.01520 1.01892 1.02465 1.02747 Alpha virt. eigenvalues -- 1.04211 1.05206 1.05356 1.05934 1.06468 Alpha virt. eigenvalues -- 1.06932 1.07431 1.07842 1.09110 1.09572 Alpha virt. eigenvalues -- 1.11190 1.11594 1.12244 1.12602 1.13645 Alpha virt. eigenvalues -- 1.13859 1.14178 1.15572 1.16184 1.17118 Alpha virt. eigenvalues -- 1.17941 1.19030 1.19591 1.20347 1.21168 Alpha virt. eigenvalues -- 1.21990 1.22403 1.23097 1.24831 1.25367 Alpha virt. eigenvalues -- 1.26398 1.27572 1.27713 1.28649 1.29555 Alpha virt. eigenvalues -- 1.30383 1.31026 1.32137 1.33247 1.33779 Alpha virt. eigenvalues -- 1.33910 1.34820 1.35703 1.36811 1.37782 Alpha virt. eigenvalues -- 1.38412 1.38909 1.40161 1.40724 1.41868 Alpha virt. eigenvalues -- 1.42814 1.43535 1.44804 1.45651 1.46193 Alpha virt. eigenvalues -- 1.46324 1.47377 1.47868 1.48861 1.50004 Alpha virt. eigenvalues -- 1.50592 1.51384 1.52255 1.52690 1.53330 Alpha virt. eigenvalues -- 1.54048 1.55880 1.56526 1.56876 1.57105 Alpha virt. eigenvalues -- 1.57925 1.57968 1.58385 1.59499 1.60163 Alpha virt. eigenvalues -- 1.60574 1.61371 1.62193 1.62930 1.63620 Alpha virt. eigenvalues -- 1.63760 1.64986 1.65562 1.66752 1.67729 Alpha virt. eigenvalues -- 1.68104 1.68584 1.69845 1.70672 1.71522 Alpha virt. eigenvalues -- 1.72370 1.73091 1.74097 1.74641 1.75048 Alpha virt. eigenvalues -- 1.75653 1.76003 1.77298 1.78093 1.80015 Alpha virt. eigenvalues -- 1.80295 1.81637 1.82537 1.83788 1.84462 Alpha virt. eigenvalues -- 1.86029 1.86978 1.87420 1.88253 1.88723 Alpha virt. eigenvalues -- 1.89543 1.90619 1.91589 1.92220 1.93618 Alpha virt. eigenvalues -- 1.94527 1.95372 1.96941 1.98121 1.98724 Alpha virt. eigenvalues -- 2.00325 2.00506 2.02051 2.03138 2.03802 Alpha virt. eigenvalues -- 2.05686 2.06341 2.07591 2.08882 2.09555 Alpha virt. eigenvalues -- 2.10418 2.11612 2.12064 2.13000 2.13505 Alpha virt. eigenvalues -- 2.14457 2.14512 2.15265 2.16049 2.17512 Alpha virt. eigenvalues -- 2.18508 2.19698 2.20825 2.21174 2.23611 Alpha virt. eigenvalues -- 2.24127 2.24356 2.26020 2.26932 2.28249 Alpha virt. eigenvalues -- 2.29254 2.30491 2.31042 2.33723 2.34915 Alpha virt. eigenvalues -- 2.34923 2.36903 2.37743 2.39464 2.40114 Alpha virt. eigenvalues -- 2.41709 2.42803 2.44110 2.44948 2.45791 Alpha virt. eigenvalues -- 2.47869 2.50104 2.50362 2.52482 2.53341 Alpha virt. eigenvalues -- 2.55644 2.57122 2.59413 2.60372 2.61361 Alpha virt. eigenvalues -- 2.63530 2.65765 2.67762 2.67846 2.70319 Alpha virt. eigenvalues -- 2.71419 2.72001 2.74441 2.75971 2.77677 Alpha virt. eigenvalues -- 2.78194 2.78996 2.83076 2.84107 2.86651 Alpha virt. eigenvalues -- 2.87303 2.88564 2.92679 2.95966 2.96395 Alpha virt. eigenvalues -- 2.97355 3.00910 3.02662 3.02832 3.06662 Alpha virt. eigenvalues -- 3.10261 3.11379 3.13594 3.17362 3.18763 Alpha virt. eigenvalues -- 3.21408 3.22050 3.24168 3.25944 3.26606 Alpha virt. eigenvalues -- 3.29140 3.30134 3.30661 3.32160 3.33648 Alpha virt. eigenvalues -- 3.34618 3.35586 3.37869 3.38768 3.41743 Alpha virt. eigenvalues -- 3.42961 3.44243 3.45704 3.47390 3.47476 Alpha virt. eigenvalues -- 3.48202 3.49060 3.51336 3.53341 3.53616 Alpha virt. eigenvalues -- 3.54753 3.55287 3.56687 3.58671 3.59142 Alpha virt. eigenvalues -- 3.61619 3.62688 3.63566 3.65030 3.65203 Alpha virt. eigenvalues -- 3.66925 3.67656 3.69113 3.70703 3.71757 Alpha virt. eigenvalues -- 3.73710 3.74461 3.75333 3.77172 3.78242 Alpha virt. eigenvalues -- 3.80101 3.80786 3.82915 3.84207 3.85503 Alpha virt. eigenvalues -- 3.86367 3.87436 3.88447 3.90679 3.91843 Alpha virt. eigenvalues -- 3.93017 3.94930 3.95759 3.97226 3.99317 Alpha virt. eigenvalues -- 4.00742 4.01845 4.02872 4.03637 4.04695 Alpha virt. eigenvalues -- 4.07405 4.07511 4.08512 4.09715 4.10462 Alpha virt. eigenvalues -- 4.11652 4.13233 4.14564 4.15552 4.16671 Alpha virt. eigenvalues -- 4.18173 4.19379 4.21144 4.22284 4.25965 Alpha virt. eigenvalues -- 4.27645 4.28124 4.29721 4.30620 4.33053 Alpha virt. eigenvalues -- 4.33968 4.35436 4.36394 4.37675 4.38867 Alpha virt. eigenvalues -- 4.40388 4.43341 4.46081 4.46518 4.47467 Alpha virt. eigenvalues -- 4.48934 4.50129 4.51874 4.53233 4.56045 Alpha virt. eigenvalues -- 4.56179 4.57972 4.60096 4.60928 4.61730 Alpha virt. eigenvalues -- 4.63285 4.63672 4.65688 4.66701 4.67923 Alpha virt. eigenvalues -- 4.69034 4.71466 4.73059 4.75566 4.77177 Alpha virt. eigenvalues -- 4.78732 4.81281 4.83662 4.84253 4.85305 Alpha virt. eigenvalues -- 4.87720 4.90428 4.91204 4.93686 4.95428 Alpha virt. eigenvalues -- 4.96169 4.98811 4.99305 4.99992 5.01547 Alpha virt. eigenvalues -- 5.04459 5.05356 5.06290 5.09251 5.09565 Alpha virt. eigenvalues -- 5.11179 5.11917 5.14326 5.16729 5.18620 Alpha virt. eigenvalues -- 5.19067 5.20246 5.22259 5.23802 5.24530 Alpha virt. eigenvalues -- 5.26331 5.27109 5.29223 5.29930 5.31253 Alpha virt. eigenvalues -- 5.34775 5.36577 5.40258 5.42464 5.44288 Alpha virt. eigenvalues -- 5.46355 5.50813 5.52031 5.53942 5.55435 Alpha virt. eigenvalues -- 5.57394 5.61369 5.63987 5.65552 5.67871 Alpha virt. eigenvalues -- 5.72213 5.76550 5.80285 5.82185 5.85206 Alpha virt. eigenvalues -- 5.85934 5.89250 5.92021 5.93601 5.94352 Alpha virt. eigenvalues -- 5.97643 5.98334 6.02497 6.04287 6.08378 Alpha virt. eigenvalues -- 6.13897 6.19356 6.20140 6.23828 6.26135 Alpha virt. eigenvalues -- 6.29036 6.31133 6.32306 6.39543 6.40952 Alpha virt. eigenvalues -- 6.44311 6.46955 6.47763 6.49858 6.52392 Alpha virt. eigenvalues -- 6.55631 6.56958 6.58636 6.59509 6.63153 Alpha virt. eigenvalues -- 6.64589 6.67011 6.69947 6.71142 6.75537 Alpha virt. eigenvalues -- 6.76340 6.77856 6.81381 6.84632 6.88157 Alpha virt. eigenvalues -- 6.89744 6.91390 6.93083 6.94518 6.98927 Alpha virt. eigenvalues -- 7.01023 7.05589 7.08741 7.10401 7.14699 Alpha virt. eigenvalues -- 7.16540 7.20269 7.21220 7.24909 7.31613 Alpha virt. eigenvalues -- 7.34858 7.44557 7.47470 7.52453 7.67331 Alpha virt. eigenvalues -- 7.77973 7.85999 7.91722 8.10620 8.28766 Alpha virt. eigenvalues -- 8.32728 13.25232 14.60499 14.81468 15.29711 Alpha virt. eigenvalues -- 17.11987 17.32627 17.35372 17.92338 18.85489 Beta occ. eigenvalues -- -19.36045 -19.32224 -19.31981 -19.30540 -10.36272 Beta occ. eigenvalues -- -10.35891 -10.30596 -10.29860 -10.28446 -1.26075 Beta occ. eigenvalues -- -1.22747 -1.03164 -0.96300 -0.88038 -0.84011 Beta occ. eigenvalues -- -0.80449 -0.71726 -0.68082 -0.63056 -0.59959 Beta occ. eigenvalues -- -0.59609 -0.57644 -0.56145 -0.52551 -0.50533 Beta occ. eigenvalues -- -0.50177 -0.49716 -0.49159 -0.48354 -0.47278 Beta occ. eigenvalues -- -0.44419 -0.43556 -0.42647 -0.40983 -0.35634 Beta occ. eigenvalues -- -0.34865 Beta virt. eigenvalues -- -0.03267 0.02537 0.03332 0.03670 0.04316 Beta virt. eigenvalues -- 0.05165 0.05610 0.05746 0.06247 0.07059 Beta virt. eigenvalues -- 0.07569 0.08305 0.08551 0.10250 0.10621 Beta virt. eigenvalues -- 0.11194 0.11542 0.12053 0.12433 0.12871 Beta virt. eigenvalues -- 0.13130 0.13364 0.14209 0.14385 0.14645 Beta virt. eigenvalues -- 0.15125 0.15496 0.15613 0.16289 0.16460 Beta virt. eigenvalues -- 0.17196 0.17541 0.18363 0.19878 0.20134 Beta virt. eigenvalues -- 0.20310 0.21129 0.22038 0.22360 0.22518 Beta virt. eigenvalues -- 0.22896 0.23453 0.23668 0.24273 0.25406 Beta virt. eigenvalues -- 0.25507 0.25835 0.26473 0.26697 0.27571 Beta virt. eigenvalues -- 0.27878 0.28380 0.28644 0.28835 0.29216 Beta virt. eigenvalues -- 0.30218 0.30806 0.30992 0.31688 0.31973 Beta virt. eigenvalues -- 0.32805 0.33599 0.33729 0.34208 0.34762 Beta virt. eigenvalues -- 0.35264 0.36014 0.36336 0.37235 0.37388 Beta virt. eigenvalues -- 0.38004 0.38546 0.38684 0.39170 0.39526 Beta virt. eigenvalues -- 0.40288 0.40600 0.40817 0.41712 0.42268 Beta virt. eigenvalues -- 0.42364 0.42781 0.42847 0.43247 0.43870 Beta virt. eigenvalues -- 0.44104 0.44815 0.45003 0.45585 0.45680 Beta virt. eigenvalues -- 0.46468 0.46545 0.47167 0.48122 0.48737 Beta virt. eigenvalues -- 0.49658 0.50419 0.51123 0.52017 0.52071 Beta virt. eigenvalues -- 0.52694 0.53029 0.53429 0.54089 0.54368 Beta virt. eigenvalues -- 0.54818 0.55987 0.57154 0.57461 0.57953 Beta virt. eigenvalues -- 0.58846 0.59305 0.60129 0.60498 0.61062 Beta virt. eigenvalues -- 0.61331 0.61967 0.62637 0.63599 0.64585 Beta virt. eigenvalues -- 0.65154 0.66074 0.66472 0.67273 0.68892 Beta virt. eigenvalues -- 0.69150 0.70049 0.71081 0.71862 0.72989 Beta virt. eigenvalues -- 0.73341 0.73387 0.74360 0.74734 0.74918 Beta virt. eigenvalues -- 0.75524 0.76659 0.77707 0.78081 0.78601 Beta virt. eigenvalues -- 0.80106 0.80612 0.80874 0.81952 0.82275 Beta virt. eigenvalues -- 0.82573 0.82771 0.83197 0.84113 0.84469 Beta virt. eigenvalues -- 0.84950 0.85864 0.86587 0.87204 0.87773 Beta virt. eigenvalues -- 0.88473 0.88734 0.89101 0.90137 0.90540 Beta virt. eigenvalues -- 0.91532 0.92142 0.92675 0.92962 0.93896 Beta virt. eigenvalues -- 0.94897 0.95154 0.95518 0.96118 0.96400 Beta virt. eigenvalues -- 0.97227 0.98228 0.98402 0.99082 0.99691 Beta virt. eigenvalues -- 1.00106 1.01170 1.01597 1.01962 1.02528 Beta virt. eigenvalues -- 1.02863 1.04251 1.05228 1.05549 1.06021 Beta virt. eigenvalues -- 1.06578 1.06964 1.07577 1.07882 1.09152 Beta virt. eigenvalues -- 1.09596 1.11325 1.11619 1.12300 1.12619 Beta virt. eigenvalues -- 1.13713 1.13924 1.14252 1.15592 1.16223 Beta virt. eigenvalues -- 1.17141 1.17976 1.19097 1.19626 1.20370 Beta virt. eigenvalues -- 1.21183 1.22038 1.22439 1.23322 1.24932 Beta virt. eigenvalues -- 1.25392 1.26449 1.27603 1.27757 1.28721 Beta virt. eigenvalues -- 1.29570 1.30564 1.31081 1.32189 1.33293 Beta virt. eigenvalues -- 1.33851 1.34068 1.34859 1.35765 1.36827 Beta virt. eigenvalues -- 1.37843 1.38522 1.39024 1.40196 1.40814 Beta virt. eigenvalues -- 1.41985 1.42963 1.43604 1.44900 1.45709 Beta virt. eigenvalues -- 1.46282 1.46500 1.47489 1.47916 1.48889 Beta virt. eigenvalues -- 1.50109 1.50668 1.51487 1.52293 1.52902 Beta virt. eigenvalues -- 1.53367 1.54118 1.55888 1.56555 1.56946 Beta virt. eigenvalues -- 1.57147 1.57964 1.58008 1.58477 1.59544 Beta virt. eigenvalues -- 1.60193 1.60622 1.61407 1.62230 1.62980 Beta virt. eigenvalues -- 1.63735 1.63869 1.65072 1.65646 1.66815 Beta virt. eigenvalues -- 1.67773 1.68190 1.68617 1.69898 1.70737 Beta virt. eigenvalues -- 1.71542 1.72474 1.73157 1.74158 1.74695 Beta virt. eigenvalues -- 1.75093 1.75680 1.76034 1.77370 1.78173 Beta virt. eigenvalues -- 1.80125 1.80369 1.81682 1.82588 1.83871 Beta virt. eigenvalues -- 1.84500 1.86154 1.87015 1.87483 1.88312 Beta virt. eigenvalues -- 1.88831 1.89662 1.90696 1.91717 1.92349 Beta virt. eigenvalues -- 1.93662 1.94825 1.95481 1.97120 1.98333 Beta virt. eigenvalues -- 1.98860 2.00462 2.00795 2.02320 2.03325 Beta virt. eigenvalues -- 2.03933 2.05857 2.07109 2.07777 2.09058 Beta virt. eigenvalues -- 2.09946 2.11062 2.12197 2.12442 2.13280 Beta virt. eigenvalues -- 2.13708 2.14529 2.14867 2.15393 2.16899 Beta virt. eigenvalues -- 2.17844 2.18630 2.20003 2.20983 2.21737 Beta virt. eigenvalues -- 2.23769 2.24466 2.24748 2.26412 2.27363 Beta virt. eigenvalues -- 2.28399 2.29511 2.30821 2.31354 2.34184 Beta virt. eigenvalues -- 2.35040 2.35159 2.37139 2.37886 2.39879 Beta virt. eigenvalues -- 2.40459 2.41806 2.43006 2.44205 2.45107 Beta virt. eigenvalues -- 2.46045 2.48050 2.50327 2.50547 2.52593 Beta virt. eigenvalues -- 2.53548 2.55879 2.57254 2.59736 2.60661 Beta virt. eigenvalues -- 2.61562 2.63678 2.66031 2.67908 2.68213 Beta virt. eigenvalues -- 2.70622 2.71521 2.72282 2.74625 2.76200 Beta virt. eigenvalues -- 2.78131 2.78323 2.79085 2.83467 2.84332 Beta virt. eigenvalues -- 2.86838 2.87355 2.88802 2.92827 2.96145 Beta virt. eigenvalues -- 2.96511 2.97784 3.01186 3.02876 3.03061 Beta virt. eigenvalues -- 3.07098 3.10387 3.11479 3.13773 3.17570 Beta virt. eigenvalues -- 3.18808 3.21676 3.22098 3.24920 3.26057 Beta virt. eigenvalues -- 3.27321 3.29511 3.30288 3.30803 3.32254 Beta virt. eigenvalues -- 3.33922 3.34855 3.35909 3.37958 3.38839 Beta virt. eigenvalues -- 3.41899 3.43005 3.44322 3.45824 3.47461 Beta virt. eigenvalues -- 3.47574 3.48264 3.49098 3.51424 3.53478 Beta virt. eigenvalues -- 3.53653 3.54791 3.55363 3.56749 3.58720 Beta virt. eigenvalues -- 3.59233 3.61668 3.62725 3.63620 3.65066 Beta virt. eigenvalues -- 3.65238 3.66975 3.67683 3.69149 3.70761 Beta virt. eigenvalues -- 3.71830 3.73743 3.74492 3.75367 3.77197 Beta virt. eigenvalues -- 3.78279 3.80134 3.80822 3.82937 3.84234 Beta virt. eigenvalues -- 3.85538 3.86396 3.87617 3.88519 3.90821 Beta virt. eigenvalues -- 3.91871 3.93078 3.94999 3.95893 3.97360 Beta virt. eigenvalues -- 3.99384 4.00802 4.01871 4.02924 4.03743 Beta virt. eigenvalues -- 4.04776 4.07515 4.07572 4.08540 4.09776 Beta virt. eigenvalues -- 4.10549 4.11679 4.13322 4.14682 4.15629 Beta virt. eigenvalues -- 4.16791 4.18367 4.19477 4.21249 4.22411 Beta virt. eigenvalues -- 4.26025 4.27781 4.28287 4.29888 4.30968 Beta virt. eigenvalues -- 4.33167 4.34027 4.35725 4.37414 4.37829 Beta virt. eigenvalues -- 4.40058 4.40831 4.43399 4.46143 4.46675 Beta virt. eigenvalues -- 4.47832 4.48976 4.50234 4.52022 4.53364 Beta virt. eigenvalues -- 4.56164 4.57353 4.58101 4.60281 4.61107 Beta virt. eigenvalues -- 4.61774 4.63431 4.64052 4.65753 4.66984 Beta virt. eigenvalues -- 4.68341 4.69356 4.71928 4.73389 4.75710 Beta virt. eigenvalues -- 4.77576 4.78824 4.81387 4.83858 4.84384 Beta virt. eigenvalues -- 4.85590 4.87806 4.90495 4.91277 4.93779 Beta virt. eigenvalues -- 4.95467 4.96261 4.98990 4.99349 5.00067 Beta virt. eigenvalues -- 5.01612 5.04510 5.05433 5.06373 5.09351 Beta virt. eigenvalues -- 5.09598 5.11228 5.11954 5.14351 5.16807 Beta virt. eigenvalues -- 5.18740 5.19103 5.20270 5.22267 5.23891 Beta virt. eigenvalues -- 5.24552 5.26361 5.27159 5.29249 5.29967 Beta virt. eigenvalues -- 5.31299 5.34812 5.36674 5.40325 5.42488 Beta virt. eigenvalues -- 5.44361 5.46409 5.50876 5.52145 5.53992 Beta virt. eigenvalues -- 5.55575 5.57511 5.61432 5.64070 5.65736 Beta virt. eigenvalues -- 5.67911 5.72462 5.76682 5.80476 5.82494 Beta virt. eigenvalues -- 5.85502 5.86505 5.89438 5.92324 5.93726 Beta virt. eigenvalues -- 5.95161 5.97843 5.99571 6.02956 6.05119 Beta virt. eigenvalues -- 6.08436 6.13919 6.20504 6.23884 6.26221 Beta virt. eigenvalues -- 6.28419 6.30084 6.32000 6.32400 6.39969 Beta virt. eigenvalues -- 6.41103 6.44458 6.47864 6.48993 6.52418 Beta virt. eigenvalues -- 6.52918 6.55738 6.57161 6.58955 6.61388 Beta virt. eigenvalues -- 6.64564 6.65318 6.68486 6.70070 6.71778 Beta virt. eigenvalues -- 6.76223 6.80699 6.81871 6.83253 6.84685 Beta virt. eigenvalues -- 6.89465 6.90005 6.91500 6.93274 6.98095 Beta virt. eigenvalues -- 7.00507 7.02541 7.05739 7.08869 7.13995 Beta virt. eigenvalues -- 7.15973 7.17301 7.20849 7.21901 7.27669 Beta virt. eigenvalues -- 7.32038 7.36136 7.47245 7.47825 7.52501 Beta virt. eigenvalues -- 7.67344 7.78966 7.86021 7.92941 8.10622 Beta virt. eigenvalues -- 8.29741 8.32740 13.28187 14.60502 14.82863 Beta virt. eigenvalues -- 15.29713 17.11976 17.32643 17.35376 17.92344 Beta virt. eigenvalues -- 18.85501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388488 0.397837 0.010905 -0.021641 -0.000292 0.015841 2 C 0.397837 6.324801 0.377577 0.465744 -0.331135 -0.163166 3 H 0.010905 0.377577 0.392911 -0.014721 -0.016176 0.005919 4 H -0.021641 0.465744 -0.014721 0.409799 -0.049522 -0.047900 5 C -0.000292 -0.331135 -0.016176 -0.049522 5.753565 0.295922 6 H 0.015841 -0.163166 0.005919 -0.047900 0.295922 0.737370 7 C -0.002867 0.019166 -0.006208 -0.005656 -0.109526 -0.026098 8 H -0.003840 -0.050890 -0.020859 -0.004548 -0.010266 0.027129 9 H -0.022152 -0.003753 -0.007302 0.007568 -0.010433 -0.063842 10 C -0.002308 0.008762 0.010031 0.001803 0.008381 -0.027234 11 H -0.000320 0.011873 0.001446 0.000830 0.006678 -0.015876 12 C 0.000181 -0.009893 -0.000109 -0.001370 -0.020424 -0.000100 13 H -0.000107 0.002871 0.000349 0.000001 0.005219 0.002158 14 H 0.000014 -0.003258 -0.000845 -0.000088 -0.016069 0.001161 15 H 0.000081 -0.000368 0.000166 -0.000175 -0.001296 0.001221 16 O 0.000489 0.062959 0.007688 0.007969 -0.096321 -0.049308 17 O 0.002986 0.028020 0.002596 -0.034839 -0.140453 0.064843 18 H -0.000803 -0.015225 -0.000043 0.001261 -0.005402 0.024793 19 O 0.000253 -0.002318 -0.000390 -0.000498 -0.004124 0.007073 20 O 0.000624 0.003583 0.000652 0.000136 -0.013213 -0.000193 7 8 9 10 11 12 1 H -0.002867 -0.003840 -0.022152 -0.002308 -0.000320 0.000181 2 C 0.019166 -0.050890 -0.003753 0.008762 0.011873 -0.009893 3 H -0.006208 -0.020859 -0.007302 0.010031 0.001446 -0.000109 4 H -0.005656 -0.004548 0.007568 0.001803 0.000830 -0.001370 5 C -0.109526 -0.010266 -0.010433 0.008381 0.006678 -0.020424 6 H -0.026098 0.027129 -0.063842 -0.027234 -0.015876 -0.000100 7 C 5.950902 0.443931 0.272217 -0.142861 -0.038094 0.074488 8 H 0.443931 0.573545 -0.075543 -0.070988 -0.042571 0.026458 9 H 0.272217 -0.075543 0.700494 -0.070733 0.024421 -0.049545 10 C -0.142861 -0.070988 -0.070733 5.853006 0.301690 -0.149252 11 H -0.038094 -0.042571 0.024421 0.301690 0.589622 -0.091205 12 C 0.074488 0.026458 -0.049545 -0.149252 -0.091205 6.027096 13 H -0.030774 0.001218 -0.024735 0.005236 -0.004897 0.399637 14 H 0.008256 0.003557 0.012334 -0.004710 0.003791 0.317409 15 H 0.005310 0.002008 -0.008577 -0.043759 -0.041037 0.469953 16 O 0.042816 -0.005800 0.000068 -0.027063 -0.020445 0.006122 17 O -0.015166 -0.005978 0.001199 -0.006514 -0.000406 -0.000566 18 H 0.006685 0.000202 0.000403 -0.002173 -0.000524 0.002725 19 O 0.040255 0.010538 -0.019098 -0.048923 -0.079271 0.026961 20 O 0.035797 -0.006617 -0.019735 -0.091358 0.050155 -0.010464 13 14 15 16 17 18 1 H -0.000107 0.000014 0.000081 0.000489 0.002986 -0.000803 2 C 0.002871 -0.003258 -0.000368 0.062959 0.028020 -0.015225 3 H 0.000349 -0.000845 0.000166 0.007688 0.002596 -0.000043 4 H 0.000001 -0.000088 -0.000175 0.007969 -0.034839 0.001261 5 C 0.005219 -0.016069 -0.001296 -0.096321 -0.140453 -0.005402 6 H 0.002158 0.001161 0.001221 -0.049308 0.064843 0.024793 7 C -0.030774 0.008256 0.005310 0.042816 -0.015166 0.006685 8 H 0.001218 0.003557 0.002008 -0.005800 -0.005978 0.000202 9 H -0.024735 0.012334 -0.008577 0.000068 0.001199 0.000403 10 C 0.005236 -0.004710 -0.043759 -0.027063 -0.006514 -0.002173 11 H -0.004897 0.003791 -0.041037 -0.020445 -0.000406 -0.000524 12 C 0.399637 0.317409 0.469953 0.006122 -0.000566 0.002725 13 H 0.410676 -0.034290 0.009399 -0.002262 -0.000352 -0.000149 14 H -0.034290 0.381697 -0.025870 0.014244 -0.001593 0.000584 15 H 0.009399 -0.025870 0.439160 -0.000078 -0.000366 0.000107 16 O -0.002262 0.014244 -0.000078 8.656883 -0.124788 0.022602 17 O -0.000352 -0.001593 -0.000366 -0.124788 8.382206 0.150061 18 H -0.000149 0.000584 0.000107 0.022602 0.150061 0.655724 19 O 0.011177 -0.005397 0.028208 0.004522 0.000338 -0.000011 20 O -0.003411 -0.000883 -0.004573 -0.002282 -0.000258 0.000029 19 20 1 H 0.000253 0.000624 2 C -0.002318 0.003583 3 H -0.000390 0.000652 4 H -0.000498 0.000136 5 C -0.004124 -0.013213 6 H 0.007073 -0.000193 7 C 0.040255 0.035797 8 H 0.010538 -0.006617 9 H -0.019098 -0.019735 10 C -0.048923 -0.091358 11 H -0.079271 0.050155 12 C 0.026961 -0.010464 13 H 0.011177 -0.003411 14 H -0.005397 -0.000883 15 H 0.028208 -0.004573 16 O 0.004522 -0.002282 17 O 0.000338 -0.000258 18 H -0.000011 0.000029 19 O 8.526944 -0.236648 20 O -0.236648 8.662070 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002654 0.000390 0.000955 -0.000693 0.004817 0.001682 2 C 0.000390 0.000835 -0.000010 0.000381 -0.003352 0.001193 3 H 0.000955 -0.000010 -0.000113 -0.000233 0.001781 0.000341 4 H -0.000693 0.000381 -0.000233 -0.000090 -0.003926 -0.000104 5 C 0.004817 -0.003352 0.001781 -0.003926 -0.021353 0.007956 6 H 0.001682 0.001193 0.000341 -0.000104 0.007956 0.009959 7 C -0.004039 0.008634 0.000426 0.003993 0.021321 -0.008108 8 H -0.002096 -0.002783 -0.001893 0.000678 0.002128 -0.004146 9 H -0.004093 -0.004120 -0.001351 0.000814 -0.008230 -0.006543 10 C 0.001103 -0.000781 -0.000149 -0.000794 -0.004002 0.003933 11 H 0.000157 -0.000153 0.000153 -0.000177 -0.002828 0.000833 12 C -0.000588 0.000014 -0.000072 0.000254 -0.000139 -0.002817 13 H 0.000051 -0.000092 0.000032 -0.000039 -0.000388 -0.000380 14 H -0.000269 -0.000321 -0.000111 0.000152 0.001211 -0.002439 15 H 0.000012 0.000164 0.000002 0.000013 0.000718 0.000511 16 O 0.000014 0.000357 0.000070 -0.000103 0.001188 -0.000539 17 O -0.000206 0.000333 -0.000094 0.000351 0.001474 -0.000730 18 H -0.000003 -0.000028 0.000001 -0.000012 -0.000107 0.000205 19 O -0.000318 -0.000865 -0.000310 0.000091 0.001403 -0.000432 20 O 0.000119 0.000983 0.000269 0.000011 0.001305 0.000155 7 8 9 10 11 12 1 H -0.004039 -0.002096 -0.004093 0.001103 0.000157 -0.000588 2 C 0.008634 -0.002783 -0.004120 -0.000781 -0.000153 0.000014 3 H 0.000426 -0.001893 -0.001351 -0.000149 0.000153 -0.000072 4 H 0.003993 0.000678 0.000814 -0.000794 -0.000177 0.000254 5 C 0.021321 0.002128 -0.008230 -0.004002 -0.002828 -0.000139 6 H -0.008108 -0.004146 -0.006543 0.003933 0.000833 -0.002817 7 C 0.043011 -0.025820 -0.036116 0.017539 -0.000317 -0.001154 8 H -0.025820 0.013296 0.016286 0.003184 0.001124 0.000316 9 H -0.036116 0.016286 0.045919 -0.010989 -0.000567 0.000432 10 C 0.017539 0.003184 -0.010989 -0.016369 0.010234 -0.007501 11 H -0.000317 0.001124 -0.000567 0.010234 0.000777 -0.002346 12 C -0.001154 0.000316 0.000432 -0.007501 -0.002346 0.011789 13 H 0.002570 0.000229 -0.000256 -0.000865 0.000463 0.001258 14 H -0.005638 0.000711 0.003710 0.006458 0.000482 -0.004303 15 H 0.002912 -0.000429 -0.001889 -0.010574 -0.000156 0.004881 16 O -0.000457 -0.000678 -0.000549 0.000467 -0.000043 0.000288 17 O -0.001660 0.000103 0.000198 0.000600 0.000164 -0.000221 18 H 0.000065 -0.000004 0.000026 -0.000052 0.000025 -0.000036 19 O -0.013839 0.002850 0.023583 -0.027423 -0.004347 0.007428 20 O 0.006371 -0.005161 -0.012744 0.020949 -0.003225 -0.002584 13 14 15 16 17 18 1 H 0.000051 -0.000269 0.000012 0.000014 -0.000206 -0.000003 2 C -0.000092 -0.000321 0.000164 0.000357 0.000333 -0.000028 3 H 0.000032 -0.000111 0.000002 0.000070 -0.000094 0.000001 4 H -0.000039 0.000152 0.000013 -0.000103 0.000351 -0.000012 5 C -0.000388 0.001211 0.000718 0.001188 0.001474 -0.000107 6 H -0.000380 -0.002439 0.000511 -0.000539 -0.000730 0.000205 7 C 0.002570 -0.005638 0.002912 -0.000457 -0.001660 0.000065 8 H 0.000229 0.000711 -0.000429 -0.000678 0.000103 -0.000004 9 H -0.000256 0.003710 -0.001889 -0.000549 0.000198 0.000026 10 C -0.000865 0.006458 -0.010574 0.000467 0.000600 -0.000052 11 H 0.000463 0.000482 -0.000156 -0.000043 0.000164 0.000025 12 C 0.001258 -0.004303 0.004881 0.000288 -0.000221 -0.000036 13 H -0.004734 0.003762 -0.002064 0.000295 0.000010 -0.000002 14 H 0.003762 0.000240 -0.002766 -0.000410 -0.000085 0.000012 15 H -0.002064 -0.002766 0.006041 0.000080 -0.000026 -0.000014 16 O 0.000295 -0.000410 0.000080 -0.000063 0.000274 -0.000155 17 O 0.000010 -0.000085 -0.000026 0.000274 -0.000428 0.000087 18 H -0.000002 0.000012 -0.000014 -0.000155 0.000087 0.000008 19 O -0.000823 -0.001004 0.003622 -0.000336 -0.000052 -0.000009 20 O 0.000035 0.000265 -0.000379 0.000126 0.000018 0.000002 19 20 1 H -0.000318 0.000119 2 C -0.000865 0.000983 3 H -0.000310 0.000269 4 H 0.000091 0.000011 5 C 0.001403 0.001305 6 H -0.000432 0.000155 7 C -0.013839 0.006371 8 H 0.002850 -0.005161 9 H 0.023583 -0.012744 10 C -0.027423 0.020949 11 H -0.004347 -0.003225 12 C 0.007428 -0.002584 13 H -0.000823 0.000035 14 H -0.001004 0.000265 15 H 0.003622 -0.000379 16 O -0.000336 0.000126 17 O -0.000052 0.000018 18 H -0.000009 0.000002 19 O 0.448155 -0.153818 20 O -0.153818 0.861000 Mulliken charges and spin densities: 1 2 1 H 0.236633 -0.000350 2 C -1.123188 0.000780 3 H 0.256409 -0.000307 4 H 0.285845 0.000568 5 C 0.754886 0.000977 6 H 0.210287 0.000531 7 C -0.522574 0.009693 8 H 0.209312 -0.002106 9 H 0.356745 0.003523 10 C 0.498966 -0.015031 11 H 0.344138 0.000253 12 C -1.018104 0.004897 13 H 0.253036 -0.000939 14 H 0.349953 -0.000344 15 H 0.170486 0.000660 16 O -0.498015 -0.000178 17 O -0.300969 0.000109 18 H 0.159155 0.000008 19 O -0.259590 0.283556 20 O -0.363411 0.713699 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.344301 0.000689 5 C 0.965172 0.001508 7 C 0.043483 0.011111 10 C 0.843104 -0.014778 12 C -0.244629 0.004275 16 O -0.498015 -0.000178 17 O -0.141814 0.000117 19 O -0.259590 0.283556 20 O -0.363411 0.713699 Electronic spatial extent (au): = 1595.8214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8115 Y= 2.1414 Z= 1.8615 Tot= 3.3664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7532 YY= -49.4292 ZZ= -54.4651 XY= 1.7389 XZ= 1.9353 YZ= -3.4807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2040 YY= 7.1200 ZZ= 2.0841 XY= 1.7389 XZ= 1.9353 YZ= -3.4807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8480 YYY= 11.6596 ZZZ= -7.1962 XYY= -9.9415 XXY= 18.1993 XXZ= 3.7300 XZZ= -2.0331 YZZ= 5.1147 YYZ= -8.5705 XYZ= 3.8961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1426.5806 YYYY= -367.4007 ZZZZ= -259.2250 XXXY= -6.6263 XXXZ= 21.5230 YYYX= -40.3175 YYYZ= -11.9951 ZZZX= 10.8146 ZZZY= -11.8063 XXYY= -256.4547 XXZZ= -264.5555 YYZZ= -99.5044 XXYZ= -26.6370 YYXZ= 21.0054 ZZXY= -14.0111 N-N= 4.875402081886D+02 E-N=-2.141804189036D+03 KE= 4.946834852142D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.06930 -0.02473 -0.02312 2 C(13) 0.00088 0.98414 0.35116 0.32827 3 H(1) -0.00001 -0.03121 -0.01114 -0.01041 4 H(1) 0.00008 0.35734 0.12751 0.11920 5 C(13) -0.00020 -0.22736 -0.08113 -0.07584 6 H(1) 0.00015 0.68363 0.24394 0.22804 7 C(13) 0.00458 5.14502 1.83587 1.71619 8 H(1) -0.00023 -1.01386 -0.36177 -0.33819 9 H(1) -0.00016 -0.71393 -0.25475 -0.23814 10 C(13) -0.00984 -11.06759 -3.94919 -3.69175 11 H(1) 0.00257 11.46750 4.09189 3.82514 12 C(13) 0.00052 0.58847 0.20998 0.19629 13 H(1) -0.00012 -0.51668 -0.18437 -0.17235 14 H(1) -0.00032 -1.43297 -0.51132 -0.47799 15 H(1) -0.00009 -0.39547 -0.14111 -0.13192 16 O(17) 0.00038 -0.23311 -0.08318 -0.07776 17 O(17) -0.00007 0.04204 0.01500 0.01402 18 H(1) 0.00000 -0.01581 -0.00564 -0.00527 19 O(17) 0.04013 -24.32566 -8.68000 -8.11417 20 O(17) 0.03799 -23.02689 -8.21657 -7.68094 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001129 -0.000838 -0.000290 2 Atom 0.002247 -0.001003 -0.001244 3 Atom 0.001801 -0.000713 -0.001087 4 Atom 0.001244 -0.000645 -0.000599 5 Atom 0.004283 -0.002376 -0.001907 6 Atom 0.001984 -0.001111 -0.000873 7 Atom 0.011214 0.002397 -0.013611 8 Atom 0.012499 -0.006033 -0.006465 9 Atom 0.002751 -0.004158 0.001407 10 Atom 0.010092 -0.002058 -0.008035 11 Atom 0.007409 0.001136 -0.008545 12 Atom -0.001597 0.001344 0.000253 13 Atom -0.002434 -0.000440 0.002874 14 Atom 0.000154 0.001060 -0.001214 15 Atom -0.004123 0.006657 -0.002534 16 Atom 0.002638 -0.001121 -0.001516 17 Atom 0.001855 -0.000832 -0.001024 18 Atom 0.001011 -0.000335 -0.000676 19 Atom -0.484012 0.729731 -0.245719 20 Atom -0.949494 1.373056 -0.423562 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000548 -0.001136 -0.000344 2 Atom 0.001235 -0.001275 -0.000412 3 Atom 0.001007 -0.000454 -0.000032 4 Atom 0.000080 -0.000430 -0.000043 5 Atom -0.000008 -0.001297 0.000291 6 Atom -0.001194 -0.001572 0.000537 7 Atom 0.015200 -0.003122 0.002703 8 Atom 0.005273 -0.003904 0.000810 9 Atom 0.002194 -0.006792 -0.002644 10 Atom -0.008544 -0.004589 0.004772 11 Atom -0.013535 0.003735 -0.001355 12 Atom -0.005623 -0.005024 0.005807 13 Atom -0.002252 -0.003326 0.004735 14 Atom -0.002963 -0.001665 0.001816 15 Atom -0.002323 -0.001128 0.004895 16 Atom -0.001174 0.000312 -0.000065 17 Atom -0.000792 -0.000029 -0.000015 18 Atom -0.000767 0.000181 -0.000101 19 Atom 0.631796 -0.410674 -0.976885 20 Atom 1.273408 -0.775974 -1.800762 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.536 -0.191 -0.179 -0.0007 0.9013 0.4332 1 H(1) Bbb -0.0009 -0.484 -0.173 -0.161 0.5268 -0.3679 0.7663 Bcc 0.0019 1.019 0.364 0.340 0.8500 0.2287 -0.4745 Baa -0.0017 -0.223 -0.079 -0.074 0.3015 0.0300 0.9530 2 C(13) Bbb -0.0014 -0.190 -0.068 -0.063 -0.2985 0.9522 0.0644 Bcc 0.0031 0.413 0.147 0.138 0.9055 0.3039 -0.2961 Baa -0.0012 -0.657 -0.234 -0.219 0.2922 -0.5176 0.8042 3 H(1) Bbb -0.0010 -0.523 -0.187 -0.175 -0.1920 0.7920 0.5795 Bcc 0.0022 1.181 0.421 0.394 0.9369 0.3238 -0.1320 Baa -0.0007 -0.376 -0.134 -0.126 0.1824 0.3966 0.8997 4 H(1) Bbb -0.0006 -0.340 -0.121 -0.114 -0.1255 0.9169 -0.3788 Bcc 0.0013 0.717 0.256 0.239 0.9752 0.0438 -0.2170 Baa -0.0026 -0.346 -0.123 -0.115 -0.1055 0.8198 -0.5628 5 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 0.1673 0.5725 0.8026 Bcc 0.0045 0.610 0.218 0.203 0.9802 -0.0094 -0.1975 Baa -0.0016 -0.838 -0.299 -0.279 0.3594 -0.1443 0.9220 6 H(1) Bbb -0.0015 -0.810 -0.289 -0.270 0.3302 0.9437 0.0189 Bcc 0.0031 1.648 0.588 0.550 0.8728 -0.2977 -0.3868 Baa -0.0160 -2.144 -0.765 -0.715 0.3171 -0.3896 0.8647 7 C(13) Bbb -0.0067 -0.896 -0.320 -0.299 -0.5075 0.7005 0.5018 Bcc 0.0227 3.040 1.085 1.014 0.8012 0.5979 -0.0244 Baa -0.0090 -4.811 -1.717 -1.605 -0.2895 0.6912 -0.6621 8 H(1) Bbb -0.0055 -2.928 -1.045 -0.977 -0.0415 0.6820 0.7301 Bcc 0.0145 7.739 2.761 2.581 0.9563 0.2389 -0.1688 Baa -0.0054 -2.858 -1.020 -0.953 0.2752 0.7689 0.5770 9 H(1) Bbb -0.0044 -2.337 -0.834 -0.780 0.6433 -0.5933 0.4838 Bcc 0.0097 5.195 1.854 1.733 0.7144 0.2380 -0.6580 Baa -0.0107 -1.433 -0.511 -0.478 -0.0100 -0.4919 0.8706 10 C(13) Bbb -0.0055 -0.733 -0.261 -0.244 0.5290 0.7363 0.4220 Bcc 0.0161 2.166 0.773 0.722 0.8486 -0.4647 -0.2528 Baa -0.0106 -5.670 -2.023 -1.891 -0.5489 -0.5602 0.6204 11 H(1) Bbb -0.0081 -4.302 -1.535 -1.435 0.3025 0.5588 0.7721 Bcc 0.0187 9.971 3.558 3.326 0.7792 -0.6115 0.1373 Baa -0.0061 -0.815 -0.291 -0.272 0.8586 0.4157 0.3001 12 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 0.0487 -0.6488 0.7594 Bcc 0.0111 1.490 0.532 0.497 -0.5104 0.6374 0.5773 Baa -0.0040 -2.154 -0.769 -0.718 0.8806 -0.0662 0.4692 13 H(1) Bbb -0.0038 -2.012 -0.718 -0.671 0.3021 0.8413 -0.4482 Bcc 0.0078 4.166 1.487 1.390 -0.3651 0.5364 0.7609 Baa -0.0024 -1.292 -0.461 -0.431 0.7945 0.4863 0.3638 14 H(1) Bbb -0.0022 -1.184 -0.422 -0.395 -0.0648 -0.5277 0.8470 Bcc 0.0046 2.476 0.884 0.826 -0.6039 0.6964 0.3877 Baa -0.0047 -2.533 -0.904 -0.845 0.6420 -0.1882 0.7432 15 H(1) Bbb -0.0045 -2.414 -0.861 -0.805 0.7430 0.3919 -0.5426 Bcc 0.0093 4.947 1.765 1.650 -0.1891 0.9005 0.3915 Baa -0.0015 0.112 0.040 0.037 -0.1372 -0.2329 0.9628 16 O(17) Bbb -0.0015 0.105 0.037 0.035 0.2479 0.9330 0.2610 Bcc 0.0030 -0.217 -0.077 -0.072 0.9590 -0.2745 0.0703 Baa -0.0011 0.077 0.027 0.026 0.2297 0.8268 0.5134 17 O(17) Bbb -0.0010 0.073 0.026 0.024 -0.1288 -0.4970 0.8581 Bcc 0.0021 -0.150 -0.053 -0.050 0.9647 -0.2632 -0.0076 Baa -0.0007 -0.378 -0.135 -0.126 0.1517 0.5364 0.8302 18 H(1) Bbb -0.0007 -0.358 -0.128 -0.119 0.3952 0.7370 -0.5483 Bcc 0.0014 0.736 0.263 0.245 0.9060 -0.4113 0.1002 Baa -0.8525 61.687 22.011 20.576 0.1537 0.4740 0.8670 19 O(17) Bbb -0.7530 54.486 19.442 18.175 0.9281 -0.3704 0.0380 Bcc 1.6055 -116.173 -41.453 -38.751 0.3392 0.7988 -0.4968 Baa -1.5403 111.453 39.769 37.177 -0.2511 0.5860 0.7704 20 O(17) Bbb -1.5037 108.806 38.825 36.294 0.9025 -0.1459 0.4051 Bcc 3.0440 -220.258 -78.594 -73.470 0.3498 0.7971 -0.4922 --------------------------------------------------------------------------------- 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 -0.000380688 0.001677667 -0.003745512 2 6 0.000819998 0.000601407 -0.000000072 3 1 0.000104612 0.003162640 0.002246311 4 1 0.003809812 -0.000822982 0.000049784 5 6 0.000018012 0.001265954 -0.005145520 6 1 0.000662009 -0.002456766 -0.001801562 7 6 -0.000800731 0.001249426 0.000700962 8 1 -0.000531212 0.002704447 0.002033617 9 1 -0.000893274 0.001709688 -0.003176670 10 6 0.004750452 -0.003239419 0.000371388 11 1 -0.000042858 -0.000808385 0.003069038 12 6 -0.000500508 -0.000617874 -0.000464188 13 1 -0.000909340 0.000632067 -0.003722816 14 1 0.002901400 -0.002457724 -0.000468535 15 1 -0.002959755 -0.002796837 0.000621502 16 8 -0.013337507 0.003223898 0.007645667 17 8 0.017969486 0.003043063 -0.005380725 18 1 -0.001926191 -0.010331186 0.005546539 19 8 -0.004150929 -0.007979994 -0.015062715 20 8 -0.004602788 0.012240909 0.016683505 ------------------------------------------------------------------- Cartesian Forces: Max 0.017969486 RMS 0.005340705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021139535 RMS 0.003913726 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 --- 0.00316 0.00349 0.00408 0.00468 0.00489 Eigenvalues --- 0.00633 0.01193 0.03332 0.03739 0.04202 Eigenvalues --- 0.04791 0.04940 0.05016 0.05608 0.05631 Eigenvalues --- 0.05686 0.05739 0.07494 0.08027 0.08668 Eigenvalues --- 0.12448 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16398 0.16945 Eigenvalues --- 0.19055 0.19554 0.21997 0.25000 0.25000 Eigenvalues --- 0.29057 0.29283 0.29698 0.30275 0.33813 Eigenvalues --- 0.33921 0.34058 0.34113 0.34133 0.34144 Eigenvalues --- 0.34265 0.34270 0.34413 0.34515 0.34563 Eigenvalues --- 0.36656 0.39898 0.52609 0.61339 RFO step: Lambda=-3.69104644D-03 EMin= 3.16159405D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04184573 RMS(Int)= 0.00069582 Iteration 2 RMS(Cart)= 0.00074417 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07232 -0.00409 0.00000 -0.01187 -0.01187 2.06045 R2 2.07088 -0.00383 0.00000 -0.01109 -0.01109 2.05979 R3 2.06639 -0.00388 0.00000 -0.01115 -0.01115 2.05523 R4 2.88570 -0.00649 0.00000 -0.02160 -0.02160 2.86410 R5 2.07647 -0.00309 0.00000 -0.00903 -0.00903 2.06744 R6 2.89884 -0.00761 0.00000 -0.02587 -0.02587 2.87298 R7 2.71692 -0.00913 0.00000 -0.02267 -0.02267 2.69425 R8 2.07107 -0.00340 0.00000 -0.00986 -0.00986 2.06121 R9 2.07464 -0.00370 0.00000 -0.01080 -0.01080 2.06385 R10 2.89417 -0.00746 0.00000 -0.02515 -0.02515 2.86902 R11 2.06470 -0.00311 0.00000 -0.00892 -0.00892 2.05578 R12 2.87418 -0.00668 0.00000 -0.02181 -0.02181 2.85237 R13 2.79691 -0.00975 0.00000 -0.02792 -0.02792 2.76899 R14 2.07140 -0.00382 0.00000 -0.01107 -0.01107 2.06034 R15 2.06885 -0.00376 0.00000 -0.01086 -0.01086 2.05799 R16 2.06877 -0.00409 0.00000 -0.01181 -0.01181 2.05697 R17 2.76368 -0.01760 0.00000 -0.04754 -0.04754 2.71614 R18 1.84021 -0.01187 0.00000 -0.02241 -0.02241 1.81779 R19 2.49896 -0.02114 0.00000 -0.03426 -0.03426 2.46471 A1 1.89630 0.00054 0.00000 0.00228 0.00226 1.89856 A2 1.88974 0.00046 0.00000 0.00328 0.00328 1.89301 A3 1.92311 -0.00056 0.00000 -0.00371 -0.00372 1.91939 A4 1.89560 0.00057 0.00000 0.00405 0.00405 1.89964 A5 1.93046 -0.00073 0.00000 -0.00472 -0.00473 1.92573 A6 1.92771 -0.00023 0.00000 -0.00084 -0.00084 1.92687 A7 1.91511 0.00028 0.00000 0.00215 0.00213 1.91725 A8 1.95907 -0.00071 0.00000 -0.00511 -0.00511 1.95395 A9 1.94752 0.00033 0.00000 0.00190 0.00189 1.94941 A10 1.93011 0.00002 0.00000 -0.00207 -0.00207 1.92804 A11 1.88125 0.00004 0.00000 0.00409 0.00408 1.88533 A12 1.82796 0.00006 0.00000 -0.00076 -0.00076 1.82720 A13 1.90567 0.00075 0.00000 0.00315 0.00315 1.90882 A14 1.87999 0.00067 0.00000 0.00107 0.00104 1.88104 A15 2.00745 -0.00257 0.00000 -0.01326 -0.01328 1.99417 A16 1.87499 -0.00019 0.00000 0.00542 0.00541 1.88040 A17 1.89002 0.00078 0.00000 0.00339 0.00339 1.89342 A18 1.90157 0.00068 0.00000 0.00138 0.00135 1.90292 A19 1.93349 0.00049 0.00000 0.00003 -0.00001 1.93348 A20 2.01765 -0.00164 0.00000 -0.01078 -0.01079 2.00686 A21 1.88020 0.00009 0.00000 0.00050 0.00051 1.88071 A22 1.94660 0.00030 0.00000 -0.00047 -0.00052 1.94608 A23 1.84248 0.00002 0.00000 0.00775 0.00774 1.85022 A24 1.83065 0.00090 0.00000 0.00513 0.00512 1.83577 A25 1.94138 -0.00074 0.00000 -0.00465 -0.00467 1.93672 A26 1.92195 -0.00084 0.00000 -0.00573 -0.00574 1.91621 A27 1.92883 -0.00031 0.00000 -0.00110 -0.00110 1.92773 A28 1.89161 0.00065 0.00000 0.00249 0.00247 1.89408 A29 1.89349 0.00069 0.00000 0.00536 0.00536 1.89885 A30 1.88517 0.00062 0.00000 0.00410 0.00410 1.88926 A31 1.86895 -0.00222 0.00000 -0.00877 -0.00877 1.86018 A32 1.73525 -0.00047 0.00000 -0.00287 -0.00287 1.73238 A33 1.95868 -0.00388 0.00000 -0.01528 -0.01528 1.94340 D1 -1.04006 0.00014 0.00000 -0.00004 -0.00003 -1.04009 D2 1.11343 -0.00013 0.00000 -0.00472 -0.00471 1.10872 D3 -3.12396 -0.00030 0.00000 -0.00776 -0.00776 -3.13172 D4 -3.13706 0.00030 0.00000 0.00257 0.00257 -3.13449 D5 -0.98357 0.00003 0.00000 -0.00211 -0.00211 -0.98568 D6 1.06222 -0.00014 0.00000 -0.00515 -0.00516 1.05706 D7 1.04701 0.00021 0.00000 0.00113 0.00113 1.04815 D8 -3.08268 -0.00006 0.00000 -0.00355 -0.00355 -3.08622 D9 -1.03689 -0.00023 0.00000 -0.00659 -0.00660 -1.04348 D10 1.00707 0.00028 0.00000 0.00051 0.00051 1.00758 D11 -1.02388 -0.00026 0.00000 -0.00816 -0.00816 -1.03204 D12 3.13541 0.00007 0.00000 -0.00193 -0.00194 3.13347 D13 -3.13105 0.00015 0.00000 -0.00186 -0.00185 -3.13290 D14 1.12118 -0.00039 0.00000 -0.01053 -0.01052 1.11066 D15 -1.00271 -0.00006 0.00000 -0.00430 -0.00430 -1.00702 D16 -1.10887 0.00024 0.00000 0.00152 0.00152 -1.10735 D17 -3.13983 -0.00030 0.00000 -0.00715 -0.00715 3.13621 D18 1.01946 0.00003 0.00000 -0.00092 -0.00093 1.01854 D19 1.14062 0.00053 0.00000 0.01234 0.01235 1.15296 D20 -0.96323 -0.00003 0.00000 0.00588 0.00588 -0.95735 D21 -3.01903 -0.00011 0.00000 0.00674 0.00673 -3.01230 D22 -1.13292 0.00012 0.00000 -0.01095 -0.01095 -1.14387 D23 1.10297 -0.00043 0.00000 -0.02082 -0.02082 1.08215 D24 -3.14008 -0.00022 0.00000 -0.02049 -0.02048 3.12263 D25 1.00385 -0.00008 0.00000 -0.01338 -0.01339 0.99046 D26 -3.04344 -0.00062 0.00000 -0.02326 -0.02326 -3.06671 D27 -1.00331 -0.00041 0.00000 -0.02293 -0.02293 -1.02623 D28 3.03810 0.00049 0.00000 -0.00433 -0.00434 3.03377 D29 -1.00919 -0.00005 0.00000 -0.01421 -0.01421 -1.02340 D30 1.03095 0.00016 0.00000 -0.01388 -0.01387 1.01708 D31 0.93402 -0.00004 0.00000 0.00037 0.00036 0.93438 D32 -1.16341 0.00018 0.00000 0.00406 0.00404 -1.15937 D33 3.03840 0.00013 0.00000 0.00330 0.00329 3.04169 D34 -3.11978 -0.00050 0.00000 -0.00939 -0.00938 -3.12916 D35 1.06597 -0.00028 0.00000 -0.00570 -0.00570 1.06027 D36 -1.01540 -0.00033 0.00000 -0.00646 -0.00646 -1.02186 D37 -1.13375 0.00015 0.00000 0.00228 0.00229 -1.13146 D38 3.05200 0.00037 0.00000 0.00597 0.00597 3.05797 D39 0.97063 0.00032 0.00000 0.00521 0.00521 0.97584 D40 1.28600 0.00049 0.00000 -0.01326 -0.01325 1.27275 D41 -0.78057 -0.00013 0.00000 -0.01752 -0.01751 -0.79807 D42 -2.83872 -0.00089 0.00000 -0.02280 -0.02282 -2.86153 D43 2.31499 -0.00072 0.00000 -0.08551 -0.08551 2.22949 Item Value Threshold Converged? Maximum Force 0.021140 0.000450 NO RMS Force 0.003914 0.000300 NO Maximum Displacement 0.180240 0.001800 NO RMS Displacement 0.041726 0.001200 NO Predicted change in Energy=-1.885089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.900916 -1.753110 1.782449 2 6 0 -2.131245 -1.377696 0.785020 3 1 0 -2.018215 -2.191679 0.068960 4 1 0 -3.165422 -1.041252 0.773979 5 6 0 -1.199974 -0.234532 0.434301 6 1 0 -1.314641 0.574579 1.161709 7 6 0 0.250561 -0.684321 0.363663 8 1 0 0.345896 -1.483977 -0.371992 9 1 0 0.520006 -1.095505 1.338905 10 6 0 1.229082 0.419478 0.004340 11 1 0 1.054011 0.775838 -1.008487 12 6 0 1.291940 1.561347 0.989481 13 1 0 1.480057 1.195550 1.999194 14 1 0 0.346660 2.102137 0.987932 15 1 0 2.083018 2.256989 0.715417 16 8 0 -1.478219 0.293616 -0.860444 17 8 0 -2.783286 0.891455 -0.787761 18 1 0 -2.574463 1.762120 -1.139406 19 8 0 2.574997 -0.159803 0.001944 20 8 0 2.759096 -0.928777 -1.035310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090344 0.000000 3 H 1.772610 1.089994 0.000000 4 H 1.767124 1.087583 1.771050 0.000000 5 C 2.148231 1.515616 2.152537 2.151549 0.000000 6 H 2.479348 2.149445 3.056354 2.487294 1.094044 7 C 2.790003 2.516210 2.739767 3.459002 1.520313 8 H 3.124453 2.736093 2.506851 3.720028 2.144979 9 H 2.547555 2.723152 3.042519 3.728869 2.125538 10 C 4.204604 3.889871 4.167404 4.694437 2.552041 11 H 4.787117 4.242668 4.405181 4.927739 2.860583 12 C 4.669984 4.516412 5.088191 5.166046 3.121385 13 H 4.491386 4.597534 5.238037 5.299520 3.417103 14 H 4.532746 4.276731 4.987384 4.718198 2.856328 15 H 5.752493 5.565590 6.085118 6.199027 4.130949 16 O 3.369368 2.434600 2.707781 2.701825 1.425737 17 O 3.791869 2.836872 3.290140 2.514043 2.295247 18 H 4.620362 3.709219 4.171581 3.445166 2.890051 19 O 5.073718 4.923940 5.023007 5.858787 3.800384 20 O 5.507722 5.237420 5.063302 6.195650 4.279716 6 7 8 9 10 6 H 0.000000 7 C 2.161381 0.000000 8 H 3.057331 1.090745 0.000000 9 H 2.487269 1.092140 1.763064 0.000000 10 C 2.798944 1.518219 2.131850 2.139866 0.000000 11 H 3.218815 2.158794 2.452206 3.049153 1.087869 12 C 2.792426 2.553262 3.467363 2.788699 1.509410 13 H 2.982839 2.778586 3.753493 2.570333 2.155161 14 H 2.263527 2.857148 3.835310 3.221512 2.139500 15 H 3.817561 3.483236 4.265545 3.751127 2.147389 16 O 2.048122 2.333127 2.593419 3.280198 2.844851 17 O 2.461252 3.607364 3.950610 4.402551 4.116951 18 H 2.879677 4.028033 4.433347 4.887104 4.192589 19 O 4.124761 2.410178 2.619571 2.624117 1.465284 20 O 4.866447 2.882643 2.563546 3.267755 2.289019 11 12 13 14 15 11 H 0.000000 12 C 2.159979 0.000000 13 H 3.066565 1.090283 0.000000 14 H 2.499020 1.089040 1.768937 0.000000 15 H 2.494896 1.088500 1.771524 1.764421 0.000000 16 O 2.581985 3.564148 4.212175 3.165032 4.361260 17 O 3.845379 4.496088 5.102518 3.796762 5.273058 18 H 3.762408 4.418319 5.158580 3.629620 5.037598 19 O 2.051777 2.363011 2.650450 3.324759 2.567483 20 O 2.411171 3.528887 3.918791 4.370331 3.697463 16 17 18 19 20 16 O 0.000000 17 O 1.437321 0.000000 18 H 1.853665 0.961935 0.000000 19 O 4.168676 5.517243 5.613680 0.000000 20 O 4.413577 5.838880 5.974832 1.304266 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 -1.896276 -1.781851 1.755220 2 6 0 -2.127078 -1.395899 0.761931 3 1 0 -2.009538 -2.200991 0.036605 4 1 0 -3.162737 -1.063969 0.753495 5 6 0 -1.200512 -0.244590 0.425694 6 1 0 -1.319682 0.555490 1.162309 7 6 0 0.252107 -0.687048 0.351663 8 1 0 0.351912 -1.477664 -0.393112 9 1 0 0.522211 -1.108333 1.322401 10 6 0 1.226109 0.425212 0.006425 11 1 0 1.050668 0.792536 -1.002413 12 6 0 1.282661 1.555820 1.004846 13 1 0 1.471193 1.179153 2.010477 14 1 0 0.334972 2.092366 1.008388 15 1 0 2.070947 2.258125 0.739881 16 8 0 -1.479554 0.297327 -0.863177 17 8 0 -2.787372 0.888448 -0.785198 18 1 0 -2.582025 1.764066 -1.126440 19 8 0 2.574606 -0.147989 -0.001005 20 8 0 2.763401 -0.904024 -1.046891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6264819 0.8301262 0.7800038 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.2938379107 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.2820765816 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004522 0.001896 -0.001670 Ang= -0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865056272 A.U. after 17 cycles NFock= 17 Conv=0.33D-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 -0.000098896 -0.000101402 -0.000072962 2 6 -0.000702818 0.000071691 0.000454932 3 1 -0.000005866 -0.000029017 0.000019258 4 1 -0.000126431 -0.000340990 0.000172579 5 6 0.001916524 -0.000744939 -0.002857269 6 1 -0.000199908 -0.000102526 0.000292174 7 6 -0.000444621 -0.000222321 0.001070729 8 1 -0.000231525 -0.000115826 0.000165834 9 1 0.000419534 -0.000138113 -0.000141568 10 6 0.003650694 -0.000885408 0.001598633 11 1 0.000080654 0.000099050 -0.000117535 12 6 -0.000725544 0.001065616 0.000069034 13 1 -0.000080435 0.000073020 0.000087205 14 1 0.000415205 0.000314721 0.000174444 15 1 -0.000067804 0.000162993 0.000214266 16 8 -0.006106702 0.000407766 0.003693871 17 8 0.005674964 0.000376305 -0.003293212 18 1 -0.002256206 0.000258418 0.000577068 19 8 -0.002267519 -0.001778630 -0.005430888 20 8 0.001156700 0.001629590 0.003323410 ------------------------------------------------------------------- Cartesian Forces: Max 0.006106702 RMS 0.001763101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005591415 RMS 0.001069770 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.88D-03 DEPred=-1.89D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.3959D-01 Trust test= 9.97D-01 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00350 0.00408 0.00468 0.00489 Eigenvalues --- 0.00633 0.01193 0.03411 0.03794 0.04226 Eigenvalues --- 0.04830 0.04969 0.05087 0.05646 0.05662 Eigenvalues --- 0.05717 0.05783 0.07458 0.07915 0.08533 Eigenvalues --- 0.12349 0.15652 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.16335 0.16845 Eigenvalues --- 0.19032 0.19519 0.22129 0.24018 0.25072 Eigenvalues --- 0.29151 0.29502 0.30021 0.31194 0.33819 Eigenvalues --- 0.33937 0.34073 0.34118 0.34138 0.34176 Eigenvalues --- 0.34262 0.34317 0.34404 0.34494 0.35367 Eigenvalues --- 0.36924 0.40707 0.52569 0.58609 RFO step: Lambda=-5.12366371D-04 EMin= 3.15871641D-03 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.02310099 RMS(Int)= 0.00059581 Iteration 2 RMS(Cart)= 0.00058659 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06045 -0.00005 -0.00001 -0.00172 -0.00173 2.05872 R2 2.05979 0.00001 -0.00001 -0.00145 -0.00145 2.05834 R3 2.05523 0.00001 -0.00001 -0.00144 -0.00144 2.05379 R4 2.86410 0.00101 -0.00001 0.00053 0.00052 2.86462 R5 2.06744 0.00014 0.00000 -0.00078 -0.00079 2.06666 R6 2.87298 0.00171 -0.00001 0.00245 0.00244 2.87542 R7 2.69425 0.00002 -0.00001 -0.00294 -0.00295 2.69130 R8 2.06121 -0.00005 0.00000 -0.00144 -0.00145 2.05976 R9 2.06385 0.00003 -0.00001 -0.00134 -0.00135 2.06250 R10 2.86902 0.00191 -0.00001 0.00317 0.00316 2.87218 R11 2.05578 0.00013 0.00000 -0.00081 -0.00081 2.05496 R12 2.85237 0.00156 -0.00001 0.00224 0.00223 2.85460 R13 2.76899 -0.00096 -0.00001 -0.00646 -0.00647 2.76251 R14 2.06034 0.00004 -0.00001 -0.00135 -0.00135 2.05898 R15 2.05799 -0.00020 -0.00001 -0.00203 -0.00204 2.05595 R16 2.05697 0.00000 -0.00001 -0.00156 -0.00156 2.05540 R17 2.71614 -0.00298 -0.00002 -0.01440 -0.01442 2.70172 R18 1.81779 -0.00047 -0.00001 -0.00386 -0.00387 1.81393 R19 2.46471 -0.00344 -0.00002 -0.01014 -0.01015 2.45455 A1 1.89856 -0.00010 0.00000 -0.00109 -0.00109 1.89747 A2 1.89301 -0.00030 0.00000 -0.00106 -0.00106 1.89196 A3 1.91939 0.00010 0.00000 -0.00009 -0.00010 1.91930 A4 1.89964 -0.00020 0.00000 -0.00025 -0.00024 1.89940 A5 1.92573 -0.00009 0.00000 -0.00135 -0.00136 1.92437 A6 1.92687 0.00056 0.00000 0.00378 0.00377 1.93065 A7 1.91725 -0.00006 0.00000 -0.00545 -0.00545 1.91179 A8 1.95395 -0.00021 0.00000 0.00004 0.00001 1.95397 A9 1.94941 -0.00029 0.00000 0.00130 0.00127 1.95068 A10 1.92804 -0.00016 0.00000 -0.00320 -0.00321 1.92483 A11 1.88533 -0.00020 0.00000 -0.00174 -0.00174 1.88360 A12 1.82720 0.00096 0.00000 0.00959 0.00958 1.83678 A13 1.90882 -0.00069 0.00000 -0.00387 -0.00386 1.90496 A14 1.88104 -0.00011 0.00000 0.00252 0.00252 1.88355 A15 1.99417 0.00153 -0.00001 0.00629 0.00628 2.00045 A16 1.88040 0.00012 0.00000 -0.00258 -0.00258 1.87782 A17 1.89342 -0.00028 0.00000 -0.00073 -0.00072 1.89269 A18 1.90292 -0.00064 0.00000 -0.00211 -0.00213 1.90080 A19 1.93348 -0.00004 0.00000 -0.00267 -0.00267 1.93081 A20 2.00686 0.00003 -0.00001 0.00065 0.00062 2.00748 A21 1.88071 0.00024 0.00000 0.00488 0.00487 1.88558 A22 1.94608 -0.00019 0.00000 -0.00431 -0.00431 1.94177 A23 1.85022 -0.00030 0.00000 -0.00361 -0.00359 1.84663 A24 1.83577 0.00027 0.00000 0.00557 0.00556 1.84133 A25 1.93672 -0.00001 0.00000 -0.00064 -0.00064 1.93608 A26 1.91621 0.00060 0.00000 0.00310 0.00310 1.91931 A27 1.92773 0.00026 0.00000 0.00125 0.00124 1.92897 A28 1.89408 -0.00026 0.00000 -0.00090 -0.00090 1.89319 A29 1.89885 -0.00016 0.00000 -0.00060 -0.00060 1.89824 A30 1.88926 -0.00044 0.00000 -0.00232 -0.00232 1.88694 A31 1.86018 0.00559 0.00000 0.02114 0.02114 1.88132 A32 1.73238 0.00416 0.00000 0.02553 0.02553 1.75791 A33 1.94340 0.00441 -0.00001 0.01556 0.01555 1.95895 D1 -1.04009 -0.00010 0.00000 -0.00448 -0.00448 -1.04458 D2 1.10872 -0.00050 0.00000 -0.01246 -0.01246 1.09626 D3 -3.13172 0.00038 0.00000 0.00050 0.00049 -3.13123 D4 -3.13449 0.00001 0.00000 -0.00221 -0.00221 -3.13670 D5 -0.98568 -0.00039 0.00000 -0.01019 -0.01019 -0.99587 D6 1.05706 0.00049 0.00000 0.00277 0.00277 1.05983 D7 1.04815 -0.00005 0.00000 -0.00347 -0.00347 1.04468 D8 -3.08622 -0.00045 0.00000 -0.01145 -0.01145 -3.09767 D9 -1.04348 0.00043 0.00000 0.00151 0.00150 -1.04198 D10 1.00758 -0.00006 0.00000 -0.01234 -0.01234 0.99525 D11 -1.03204 0.00023 0.00000 -0.00860 -0.00859 -1.04063 D12 3.13347 0.00013 0.00000 -0.01182 -0.01182 3.12164 D13 -3.13290 -0.00040 0.00000 -0.02163 -0.02162 3.12866 D14 1.11066 -0.00012 -0.00001 -0.01788 -0.01788 1.09278 D15 -1.00702 -0.00021 0.00000 -0.02111 -0.02111 -1.02813 D16 -1.10735 -0.00019 0.00000 -0.01997 -0.01998 -1.12733 D17 3.13621 0.00009 0.00000 -0.01623 -0.01623 3.11998 D18 1.01854 -0.00001 0.00000 -0.01945 -0.01947 0.99907 D19 1.15296 -0.00019 0.00001 -0.00295 -0.00296 1.15000 D20 -0.95735 0.00020 0.00000 0.00415 0.00416 -0.95319 D21 -3.01230 0.00000 0.00000 0.00381 0.00382 -3.00847 D22 -1.14387 0.00014 -0.00001 -0.00434 -0.00434 -1.14821 D23 1.08215 -0.00013 -0.00001 -0.01211 -0.01212 1.07003 D24 3.12263 0.00039 -0.00001 -0.00139 -0.00140 3.12123 D25 0.99046 0.00009 -0.00001 -0.00559 -0.00560 0.98486 D26 -3.06671 -0.00019 -0.00001 -0.01336 -0.01337 -3.08008 D27 -1.02623 0.00033 -0.00001 -0.00264 -0.00265 -1.02888 D28 3.03377 -0.00027 0.00000 -0.01024 -0.01024 3.02353 D29 -1.02340 -0.00055 -0.00001 -0.01801 -0.01802 -1.04141 D30 1.01708 -0.00003 -0.00001 -0.00729 -0.00730 1.00978 D31 0.93438 0.00020 0.00000 -0.00537 -0.00537 0.92902 D32 -1.15937 0.00015 0.00000 -0.00586 -0.00586 -1.16523 D33 3.04169 0.00016 0.00000 -0.00572 -0.00572 3.03597 D34 -3.12916 0.00000 0.00000 -0.01234 -0.01234 -3.14150 D35 1.06027 -0.00005 0.00000 -0.01283 -0.01283 1.04744 D36 -1.02186 -0.00004 0.00000 -0.01269 -0.01269 -1.03454 D37 -1.13146 -0.00029 0.00000 -0.01554 -0.01554 -1.14701 D38 3.05797 -0.00035 0.00000 -0.01603 -0.01603 3.04193 D39 0.97584 -0.00033 0.00000 -0.01589 -0.01589 0.95995 D40 1.27275 -0.00018 -0.00001 -0.01279 -0.01281 1.25993 D41 -0.79807 -0.00010 -0.00001 -0.01026 -0.01027 -0.80834 D42 -2.86153 0.00013 -0.00001 -0.00631 -0.00631 -2.86784 D43 2.22949 -0.00029 -0.00004 -0.06670 -0.06674 2.16275 Item Value Threshold Converged? Maximum Force 0.005591 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.120258 0.001800 NO RMS Displacement 0.023044 0.001200 NO Predicted change in Energy=-2.594215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.897233 -1.774559 1.766340 2 6 0 -2.132212 -1.387173 0.775596 3 1 0 -2.020297 -2.191850 0.050074 4 1 0 -3.166915 -1.054662 0.773767 5 6 0 -1.202189 -0.239743 0.434447 6 1 0 -1.320460 0.558697 1.172368 7 6 0 0.251061 -0.685787 0.368200 8 1 0 0.345396 -1.489507 -0.361997 9 1 0 0.522151 -1.093027 1.343842 10 6 0 1.234773 0.413713 0.002845 11 1 0 1.063905 0.758146 -1.014355 12 6 0 1.287433 1.571635 0.971518 13 1 0 1.458871 1.220678 1.988669 14 1 0 0.346721 2.117736 0.949254 15 1 0 2.084569 2.260007 0.699946 16 8 0 -1.485381 0.305480 -0.850390 17 8 0 -2.782130 0.904913 -0.794424 18 1 0 -2.577579 1.799560 -1.075768 19 8 0 2.578752 -0.161374 0.007982 20 8 0 2.779706 -0.950425 -1.004015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089430 0.000000 3 H 1.770549 1.089225 0.000000 4 H 1.765090 1.086819 1.769649 0.000000 5 C 2.147716 1.515890 2.151224 2.153922 0.000000 6 H 2.475793 2.145409 3.052019 2.484191 1.093627 7 C 2.784850 2.517520 2.743811 3.461663 1.521605 8 H 3.104909 2.728210 2.501918 3.716904 2.142721 9 H 2.548805 2.730397 3.057007 3.733050 2.128014 10 C 4.208077 3.895757 4.169733 4.703754 2.559701 11 H 4.786982 4.245172 4.398612 4.937965 2.868797 12 C 4.687308 4.526246 5.094502 5.174723 3.125341 13 H 4.503811 4.600904 5.244817 5.296325 3.410232 14 H 4.566500 4.296470 4.998383 4.737145 2.867378 15 H 5.767986 5.575741 6.090261 6.210520 4.137876 16 O 3.368006 2.434604 2.708067 2.704705 1.424174 17 O 3.810528 2.853246 3.299016 2.539138 2.305769 18 H 4.616793 3.712300 4.184428 3.451765 2.886382 19 O 5.072340 4.927981 5.027510 5.864903 3.805724 20 O 5.497983 5.242585 5.068754 6.207549 4.292986 6 7 8 9 10 6 H 0.000000 7 C 2.159885 0.000000 8 H 3.053602 1.089978 0.000000 9 H 2.480485 1.091427 1.760207 0.000000 10 C 2.813898 1.519892 2.132216 2.139245 0.000000 11 H 3.241409 2.158035 2.448217 3.046544 1.087440 12 C 2.804904 2.556171 3.469335 2.797267 1.510591 13 H 2.971405 2.778369 3.756403 2.578076 2.155206 14 H 2.293442 2.864701 3.838174 3.239671 2.141967 15 H 3.835604 3.485614 4.267470 3.754808 2.148698 16 O 2.045206 2.341538 2.610029 3.286436 2.852887 17 O 2.474796 3.616941 3.962532 4.413866 4.124612 18 H 2.859057 4.032765 4.457714 4.881588 4.197381 19 O 4.132571 2.413071 2.624634 2.623377 1.461858 20 O 4.881131 2.889126 2.574618 3.260264 2.293786 11 12 13 14 15 11 H 0.000000 12 C 2.157643 0.000000 13 H 3.063999 1.089568 0.000000 14 H 2.493712 1.087962 1.766911 0.000000 15 H 2.497232 1.087673 1.769889 1.761394 0.000000 16 O 2.594350 3.551196 4.191237 3.143181 4.355256 17 O 3.855113 4.486024 5.082460 3.781674 5.268223 18 H 3.787971 4.379686 5.100864 3.571202 5.010069 19 O 2.045837 2.366268 2.662202 3.326003 2.566342 20 O 2.421423 3.534175 3.926124 4.375875 3.700482 16 17 18 19 20 16 O 0.000000 17 O 1.429689 0.000000 18 H 1.864394 0.959890 0.000000 19 O 4.179944 5.524480 5.622057 0.000000 20 O 4.448805 5.866875 6.022297 1.298893 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 -1.882913 -1.830557 1.719376 2 6 0 -2.122003 -1.422596 0.737917 3 1 0 -2.003419 -2.209343 -0.005977 4 1 0 -3.159626 -1.099371 0.744227 5 6 0 -1.202464 -0.259376 0.422817 6 1 0 -1.327338 0.520793 1.178968 7 6 0 0.254655 -0.690802 0.345641 8 1 0 0.355648 -1.476642 -0.402898 9 1 0 0.530020 -1.117942 1.311529 10 6 0 1.228292 0.425537 0.005214 11 1 0 1.053676 0.791738 -1.003712 12 6 0 1.271296 1.561296 1.000245 13 1 0 1.446540 1.188579 2.008971 14 1 0 0.325744 2.099355 0.990994 15 1 0 2.062087 2.262812 0.744205 16 8 0 -1.491367 0.312708 -0.849002 17 8 0 -2.793364 0.899109 -0.778649 18 1 0 -2.596977 1.801779 -1.039433 19 8 0 2.577341 -0.137509 -0.003515 20 8 0 2.784627 -0.901252 -1.033491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6250398 0.8291969 0.7743853 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.0138212956 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.0020411409 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004283 0.000396 -0.001493 Ang= -0.52 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) = -497.865312329 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000064978 -0.000300541 0.000498928 2 6 0.000019833 -0.000177951 0.000049801 3 1 -0.000056478 -0.000501257 -0.000351238 4 1 -0.000492708 0.000200236 -0.000029348 5 6 -0.000182885 0.000779378 0.000080283 6 1 0.000009926 0.000488688 0.000738469 7 6 -0.000452537 0.000089548 -0.000452970 8 1 0.000169154 -0.000482844 -0.000324212 9 1 -0.000048383 -0.000164215 0.000443317 10 6 0.000682448 -0.000220664 -0.000483547 11 1 -0.000403992 0.000267749 -0.000616599 12 6 0.000110796 -0.000242810 0.000087540 13 1 0.000075992 -0.000025023 0.000605654 14 1 -0.000441647 0.000182421 -0.000121584 15 1 0.000467170 0.000342176 -0.000064462 16 8 -0.000950722 0.000593620 -0.000723122 17 8 0.000752940 -0.002598865 0.000464873 18 1 0.000714557 0.001559466 -0.000202293 19 8 -0.000005651 0.000648544 0.000975587 20 8 -0.000032791 -0.000437657 -0.000575077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598865 RMS 0.000578437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756679 RMS 0.000388223 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= -2.56D-04 DEPred=-2.59D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 7.3930D-01 3.3098D-01 Trust test= 9.87D-01 RLast= 1.10D-01 DXMaxT set to 4.40D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00345 0.00396 0.00412 0.00490 Eigenvalues --- 0.00632 0.01196 0.03382 0.03793 0.04259 Eigenvalues --- 0.04812 0.04938 0.05175 0.05641 0.05650 Eigenvalues --- 0.05721 0.05762 0.07439 0.07904 0.08599 Eigenvalues --- 0.12438 0.15874 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16288 0.16798 0.17055 Eigenvalues --- 0.19141 0.19698 0.22121 0.24987 0.25129 Eigenvalues --- 0.29267 0.29380 0.29932 0.30305 0.33869 Eigenvalues --- 0.33942 0.34074 0.34119 0.34138 0.34215 Eigenvalues --- 0.34263 0.34372 0.34472 0.34776 0.36185 Eigenvalues --- 0.37158 0.40617 0.54123 0.60400 RFO step: Lambda=-1.23949767D-04 EMin= 3.08363889D-03 Quartic linear search produced a step of -0.00130. Iteration 1 RMS(Cart)= 0.02808203 RMS(Int)= 0.00180764 Iteration 2 RMS(Cart)= 0.00174985 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05872 0.00058 0.00000 0.00107 0.00107 2.05979 R2 2.05834 0.00060 0.00000 0.00120 0.00120 2.05954 R3 2.05379 0.00053 0.00000 0.00100 0.00100 2.05479 R4 2.86462 0.00091 0.00000 0.00277 0.00277 2.86738 R5 2.06666 0.00085 0.00000 0.00216 0.00216 2.06882 R6 2.87542 0.00015 0.00000 0.00060 0.00060 2.87602 R7 2.69130 0.00014 0.00000 -0.00073 -0.00073 2.69057 R8 2.05976 0.00059 0.00000 0.00120 0.00120 2.06096 R9 2.06250 0.00045 0.00000 0.00080 0.00080 2.06330 R10 2.87218 0.00071 0.00000 0.00267 0.00267 2.87485 R11 2.05496 0.00073 0.00000 0.00174 0.00174 2.05670 R12 2.85460 0.00053 0.00000 0.00184 0.00183 2.85644 R13 2.76251 -0.00012 0.00001 -0.00231 -0.00231 2.76021 R14 2.05898 0.00058 0.00000 0.00119 0.00119 2.06017 R15 2.05595 0.00048 0.00000 0.00071 0.00072 2.05667 R16 2.05540 0.00058 0.00000 0.00109 0.00110 2.05650 R17 2.70172 -0.00176 0.00002 -0.00889 -0.00887 2.69285 R18 1.81393 0.00166 0.00001 0.00185 0.00185 1.81578 R19 2.45455 0.00071 0.00001 -0.00179 -0.00177 2.45278 A1 1.89747 -0.00013 0.00000 -0.00066 -0.00066 1.89682 A2 1.89196 -0.00002 0.00000 -0.00036 -0.00036 1.89160 A3 1.91930 0.00015 0.00000 0.00098 0.00098 1.92027 A4 1.89940 -0.00006 0.00000 -0.00063 -0.00063 1.89877 A5 1.92437 0.00019 0.00000 0.00079 0.00079 1.92516 A6 1.93065 -0.00013 0.00000 -0.00016 -0.00017 1.93048 A7 1.91179 -0.00010 0.00001 -0.00081 -0.00081 1.91099 A8 1.95397 0.00017 0.00000 -0.00020 -0.00020 1.95377 A9 1.95068 0.00010 0.00000 0.00028 0.00027 1.95096 A10 1.92483 0.00001 0.00000 -0.00067 -0.00066 1.92416 A11 1.88360 0.00020 0.00000 0.00261 0.00261 1.88621 A12 1.83678 -0.00039 -0.00001 -0.00110 -0.00111 1.83567 A13 1.90496 0.00016 0.00001 0.00125 0.00125 1.90621 A14 1.88355 -0.00019 0.00000 -0.00183 -0.00183 1.88172 A15 2.00045 -0.00002 -0.00001 0.00119 0.00118 2.00163 A16 1.87782 -0.00002 0.00000 -0.00084 -0.00083 1.87698 A17 1.89269 -0.00007 0.00000 0.00030 0.00030 1.89299 A18 1.90080 0.00013 0.00000 -0.00021 -0.00021 1.90059 A19 1.93081 -0.00010 0.00000 -0.00116 -0.00116 1.92965 A20 2.00748 0.00005 0.00000 -0.00069 -0.00069 2.00679 A21 1.88558 0.00007 -0.00001 0.00110 0.00110 1.88667 A22 1.94177 0.00003 0.00001 -0.00092 -0.00092 1.94085 A23 1.84663 0.00018 0.00000 0.00250 0.00250 1.84913 A24 1.84133 -0.00022 -0.00001 -0.00039 -0.00040 1.84094 A25 1.93608 0.00028 0.00000 0.00166 0.00166 1.93774 A26 1.91931 -0.00023 0.00000 -0.00097 -0.00097 1.91833 A27 1.92897 0.00004 0.00000 0.00046 0.00046 1.92943 A28 1.89319 -0.00002 0.00000 -0.00021 -0.00021 1.89297 A29 1.89824 -0.00014 0.00000 -0.00062 -0.00062 1.89763 A30 1.88694 0.00006 0.00000 -0.00038 -0.00038 1.88657 A31 1.88132 -0.00088 -0.00003 0.00118 0.00115 1.88246 A32 1.75791 -0.00058 -0.00003 0.00219 0.00216 1.76007 A33 1.95895 -0.00034 -0.00002 0.00191 0.00189 1.96084 D1 -1.04458 0.00007 0.00001 -0.00191 -0.00191 -1.04648 D2 1.09626 0.00014 0.00002 -0.00348 -0.00346 1.09280 D3 -3.13123 -0.00018 0.00000 -0.00481 -0.00481 -3.13605 D4 -3.13670 0.00002 0.00000 -0.00221 -0.00221 -3.13891 D5 -0.99587 0.00009 0.00001 -0.00378 -0.00376 -0.99963 D6 1.05983 -0.00023 0.00000 -0.00511 -0.00512 1.05471 D7 1.04468 0.00006 0.00000 -0.00184 -0.00183 1.04284 D8 -3.09767 0.00012 0.00001 -0.00340 -0.00338 -3.10106 D9 -1.04198 -0.00019 0.00000 -0.00474 -0.00474 -1.04672 D10 0.99525 -0.00005 0.00002 -0.00969 -0.00967 0.98557 D11 -1.04063 -0.00001 0.00001 -0.00836 -0.00835 -1.04898 D12 3.12164 -0.00002 0.00002 -0.00753 -0.00751 3.11413 D13 3.12866 -0.00005 0.00003 -0.01134 -0.01132 3.11734 D14 1.09278 -0.00001 0.00002 -0.01001 -0.00999 1.08279 D15 -1.02813 -0.00002 0.00003 -0.00918 -0.00915 -1.03728 D16 -1.12733 -0.00002 0.00003 -0.00921 -0.00918 -1.13651 D17 3.11998 0.00002 0.00002 -0.00788 -0.00786 3.11212 D18 0.99907 0.00001 0.00003 -0.00705 -0.00702 0.99205 D19 1.15000 -0.00006 0.00000 -0.00557 -0.00557 1.14444 D20 -0.95319 -0.00013 -0.00001 -0.00644 -0.00645 -0.95963 D21 -3.00847 -0.00005 0.00000 -0.00636 -0.00637 -3.01484 D22 -1.14821 -0.00006 0.00001 -0.00822 -0.00821 -1.15643 D23 1.07003 -0.00006 0.00002 -0.01107 -0.01105 1.05898 D24 3.12123 -0.00026 0.00000 -0.01121 -0.01121 3.11002 D25 0.98486 0.00009 0.00001 -0.00556 -0.00555 0.97931 D26 -3.08008 0.00009 0.00002 -0.00841 -0.00839 -3.08847 D27 -1.02888 -0.00011 0.00000 -0.00855 -0.00855 -1.03744 D28 3.02353 0.00010 0.00001 -0.00651 -0.00649 3.01703 D29 -1.04141 0.00010 0.00002 -0.00936 -0.00933 -1.05075 D30 1.00978 -0.00010 0.00001 -0.00950 -0.00949 1.00029 D31 0.92902 -0.00003 0.00001 -0.00715 -0.00714 0.92188 D32 -1.16523 -0.00004 0.00001 -0.00731 -0.00730 -1.17253 D33 3.03597 0.00001 0.00001 -0.00652 -0.00651 3.02947 D34 -3.14150 -0.00010 0.00002 -0.01013 -0.01012 3.13157 D35 1.04744 -0.00010 0.00002 -0.01030 -0.01028 1.03716 D36 -1.03454 -0.00006 0.00002 -0.00950 -0.00949 -1.04403 D37 -1.14701 0.00001 0.00002 -0.00786 -0.00784 -1.15484 D38 3.04193 0.00000 0.00002 -0.00802 -0.00800 3.03393 D39 0.95995 0.00005 0.00002 -0.00723 -0.00721 0.95275 D40 1.25993 -0.00002 0.00002 -0.00709 -0.00708 1.25286 D41 -0.80834 -0.00003 0.00001 -0.00760 -0.00759 -0.81593 D42 -2.86784 -0.00005 0.00001 -0.00753 -0.00752 -2.87536 D43 2.16275 -0.00059 0.00009 -0.13841 -0.13832 2.02443 Item Value Threshold Converged? Maximum Force 0.001757 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.221674 0.001800 NO RMS Displacement 0.028355 0.001200 NO Predicted change in Energy=-6.332430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.900956 -1.783234 1.755280 2 6 0 -2.134501 -1.390293 0.765764 3 1 0 -2.023713 -2.192611 0.036512 4 1 0 -3.169368 -1.056565 0.764849 5 6 0 -1.202434 -0.241045 0.429839 6 1 0 -1.322483 0.555355 1.171363 7 6 0 0.251189 -0.687459 0.367048 8 1 0 0.347206 -1.496735 -0.357720 9 1 0 0.519920 -1.088949 1.346194 10 6 0 1.237476 0.410128 -0.002967 11 1 0 1.072468 0.743373 -1.025828 12 6 0 1.278822 1.580092 0.953218 13 1 0 1.434119 1.242336 1.978075 14 1 0 0.339410 2.127891 0.909528 15 1 0 2.081701 2.264142 0.685344 16 8 0 -1.480121 0.306182 -0.854921 17 8 0 -2.775844 0.897322 -0.807332 18 1 0 -2.558777 1.821071 -0.958463 19 8 0 2.581720 -0.160738 0.021209 20 8 0 2.793111 -0.967807 -0.973096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089995 0.000000 3 H 1.771107 1.089861 0.000000 4 H 1.765749 1.087347 1.770198 0.000000 5 C 2.150133 1.517355 2.153558 2.155490 0.000000 6 H 2.478828 2.146958 3.054656 2.484859 1.094771 7 C 2.785613 2.518822 2.747710 3.463336 1.521922 8 H 3.098561 2.726246 2.502183 3.717554 2.144386 9 H 2.551475 2.733800 3.066498 3.734951 2.127241 10 C 4.213315 3.899063 4.172668 4.707548 2.562129 11 H 4.791612 4.248173 4.397147 4.943629 2.874582 12 C 4.697473 4.528697 5.097095 5.174344 3.122034 13 H 4.508485 4.597334 5.246440 5.286677 3.398362 14 H 4.586004 4.303315 5.001324 4.740592 2.866922 15 H 5.778198 5.580118 6.094099 6.213464 4.138452 16 O 3.369853 2.435746 2.708157 2.708190 1.423789 17 O 3.810222 2.849409 3.290207 2.538560 2.302627 18 H 4.559402 3.669581 4.169642 3.409313 2.831850 19 O 5.072857 4.930407 5.033761 5.867753 3.807000 20 O 5.490284 5.242470 5.071612 6.211239 4.296602 6 7 8 9 10 6 H 0.000000 7 C 2.160544 0.000000 8 H 3.055655 1.090612 0.000000 9 H 2.475631 1.091851 1.760524 0.000000 10 C 2.820200 1.521305 2.134140 2.140643 0.000000 11 H 3.255577 2.159139 2.447541 3.047819 1.088359 12 C 2.804364 2.557619 3.471791 2.802524 1.511561 13 H 2.953232 2.778280 3.760296 2.582619 2.157723 14 H 2.302893 2.868495 3.839778 3.251357 2.142400 15 H 3.839874 3.487697 4.270907 3.757538 2.150315 16 O 2.047623 2.340505 2.614736 3.285037 2.849906 17 O 2.478797 3.612980 3.960695 4.409650 4.122026 18 H 2.768866 3.993195 4.451232 4.822659 4.161162 19 O 4.132607 2.414211 2.630879 2.620721 1.460638 20 O 4.884346 2.887204 2.576995 3.249796 2.293437 11 12 13 14 15 11 H 0.000000 12 C 2.158542 0.000000 13 H 3.066462 1.090197 0.000000 14 H 2.489953 1.088342 1.767594 0.000000 15 H 2.501879 1.088253 1.770481 1.761931 0.000000 16 O 2.595391 3.536096 4.170737 3.121313 4.346561 17 O 3.857583 4.472809 5.059774 3.763869 5.262320 18 H 3.788391 4.294154 4.990131 3.461649 4.942918 19 O 2.047326 2.365729 2.667383 3.324889 2.563423 20 O 2.427247 3.534904 3.929504 4.375873 3.701623 16 17 18 19 20 16 O 0.000000 17 O 1.424994 0.000000 18 H 1.862554 0.960870 0.000000 19 O 4.181408 5.523537 5.595715 0.000000 20 O 4.460664 5.875325 6.034961 1.297955 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 -1.882033 -1.841249 1.710768 2 6 0 -2.122804 -1.426679 0.731866 3 1 0 -2.006424 -2.209823 -0.017091 4 1 0 -3.160958 -1.103488 0.742301 5 6 0 -1.203417 -0.260238 0.421211 6 1 0 -1.328957 0.516597 1.182322 7 6 0 0.254384 -0.690297 0.343044 8 1 0 0.356079 -1.480655 -0.401555 9 1 0 0.530391 -1.112804 1.311262 10 6 0 1.228391 0.425880 -0.003119 11 1 0 1.056639 0.782278 -1.017026 12 6 0 1.261214 1.572546 0.981206 13 1 0 1.423307 1.211491 1.997029 14 1 0 0.316224 2.111739 0.953808 15 1 0 2.056305 2.270989 0.727626 16 8 0 -1.490859 0.315316 -0.848943 17 8 0 -2.792270 0.892015 -0.782929 18 1 0 -2.584968 1.821317 -0.912138 19 8 0 2.578357 -0.131812 0.002955 20 8 0 2.794496 -0.912228 -1.011403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6344293 0.8307442 0.7727316 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.1797938945 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.1679643455 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001708 0.000710 -0.000506 Ang= 0.22 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) = -497.865378404 A.U. after 15 cycles NFock= 15 Conv=0.88D-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 0.000075573 -0.000085288 0.000170467 2 6 0.000114888 -0.000020141 0.000057442 3 1 0.000036119 -0.000101631 -0.000124913 4 1 -0.000101833 0.000144825 -0.000055923 5 6 0.000332916 -0.000476450 0.000512363 6 1 0.000097638 0.000177565 0.000257570 7 6 -0.000025333 -0.000115515 -0.000059908 8 1 0.000059960 -0.000071180 -0.000093762 9 1 0.000085321 -0.000051268 0.000201566 10 6 -0.000331907 0.000027906 -0.000448265 11 1 -0.000122934 0.000059186 -0.000125079 12 6 0.000131605 -0.000244687 0.000090927 13 1 0.000012874 -0.000011542 0.000166074 14 1 -0.000231017 0.000081806 -0.000079432 15 1 0.000183261 0.000064445 -0.000057282 16 8 -0.000149416 -0.000003415 -0.000323142 17 8 -0.000226895 -0.000527512 -0.000376766 18 1 -0.000144324 0.001055392 -0.000117018 19 8 0.000229469 0.001062029 0.001745296 20 8 -0.000025967 -0.000964525 -0.001340216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745296 RMS 0.000411936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623129 RMS 0.000296087 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= -6.61D-05 DEPred=-6.33D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 7.3930D-01 4.4252D-01 Trust test= 1.04D+00 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00291 0.00333 0.00377 0.00410 0.00494 Eigenvalues --- 0.00631 0.01188 0.03368 0.03819 0.04255 Eigenvalues --- 0.04814 0.04941 0.05153 0.05630 0.05646 Eigenvalues --- 0.05712 0.05763 0.07439 0.07887 0.08618 Eigenvalues --- 0.12427 0.15542 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16103 0.16239 0.16754 0.17023 Eigenvalues --- 0.19148 0.19689 0.22207 0.23805 0.26912 Eigenvalues --- 0.29259 0.29659 0.30049 0.32609 0.33878 Eigenvalues --- 0.33931 0.34071 0.34119 0.34138 0.34218 Eigenvalues --- 0.34276 0.34346 0.34458 0.34711 0.35279 Eigenvalues --- 0.37997 0.43434 0.52909 0.62639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.29477869D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04204 -0.04204 Iteration 1 RMS(Cart)= 0.00713133 RMS(Int)= 0.00012269 Iteration 2 RMS(Cart)= 0.00011613 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00020 0.00004 0.00061 0.00065 2.06044 R2 2.05954 0.00016 0.00005 0.00051 0.00056 2.06010 R3 2.05479 0.00014 0.00004 0.00043 0.00047 2.05526 R4 2.86738 -0.00002 0.00012 0.00012 0.00024 2.86762 R5 2.06882 0.00029 0.00009 0.00105 0.00114 2.06996 R6 2.87602 0.00002 0.00003 -0.00003 -0.00001 2.87601 R7 2.69057 0.00104 -0.00003 0.00229 0.00226 2.69283 R8 2.06096 0.00012 0.00005 0.00040 0.00045 2.06141 R9 2.06330 0.00022 0.00003 0.00064 0.00068 2.06398 R10 2.87485 -0.00003 0.00011 0.00007 0.00019 2.87504 R11 2.05670 0.00015 0.00007 0.00058 0.00066 2.05735 R12 2.85644 -0.00001 0.00008 0.00006 0.00014 2.85658 R13 2.76021 0.00016 -0.00010 -0.00016 -0.00026 2.75994 R14 2.06017 0.00016 0.00005 0.00051 0.00056 2.06073 R15 2.05667 0.00024 0.00003 0.00068 0.00071 2.05738 R16 2.05650 0.00019 0.00005 0.00057 0.00062 2.05712 R17 2.69285 0.00054 -0.00037 -0.00025 -0.00063 2.69222 R18 1.81578 0.00100 0.00008 0.00189 0.00197 1.81775 R19 2.45278 0.00162 -0.00007 0.00199 0.00191 2.45469 A1 1.89682 0.00001 -0.00003 0.00010 0.00007 1.89689 A2 1.89160 0.00008 -0.00002 0.00060 0.00059 1.89219 A3 1.92027 0.00002 0.00004 0.00032 0.00036 1.92064 A4 1.89877 0.00007 -0.00003 0.00017 0.00014 1.89892 A5 1.92516 -0.00002 0.00003 -0.00014 -0.00011 1.92505 A6 1.93048 -0.00016 -0.00001 -0.00103 -0.00103 1.92944 A7 1.91099 0.00003 -0.00003 0.00020 0.00016 1.91115 A8 1.95377 -0.00006 -0.00001 -0.00073 -0.00074 1.95303 A9 1.95096 0.00007 0.00001 0.00060 0.00061 1.95157 A10 1.92416 -0.00002 -0.00003 -0.00092 -0.00095 1.92322 A11 1.88621 0.00003 0.00011 0.00136 0.00147 1.88768 A12 1.83567 -0.00005 -0.00005 -0.00048 -0.00052 1.83515 A13 1.90621 0.00011 0.00005 0.00096 0.00101 1.90723 A14 1.88172 0.00007 -0.00008 0.00005 -0.00003 1.88169 A15 2.00163 -0.00022 0.00005 -0.00100 -0.00095 2.00068 A16 1.87698 -0.00002 -0.00004 0.00027 0.00023 1.87722 A17 1.89299 0.00003 0.00001 0.00004 0.00005 1.89304 A18 1.90059 0.00004 -0.00001 -0.00024 -0.00025 1.90034 A19 1.92965 -0.00001 -0.00005 0.00016 0.00011 1.92976 A20 2.00679 0.00002 -0.00003 -0.00056 -0.00059 2.00619 A21 1.88667 -0.00002 0.00005 -0.00047 -0.00043 1.88625 A22 1.94085 0.00002 -0.00004 0.00032 0.00028 1.94113 A23 1.84913 0.00009 0.00011 0.00178 0.00189 1.85102 A24 1.84094 -0.00010 -0.00002 -0.00111 -0.00113 1.83981 A25 1.93774 0.00009 0.00007 0.00082 0.00089 1.93863 A26 1.91833 -0.00012 -0.00004 -0.00086 -0.00090 1.91743 A27 1.92943 -0.00007 0.00002 -0.00044 -0.00042 1.92901 A28 1.89297 0.00002 -0.00001 0.00023 0.00022 1.89319 A29 1.89763 -0.00001 -0.00003 -0.00004 -0.00007 1.89756 A30 1.88657 0.00008 -0.00002 0.00030 0.00028 1.88685 A31 1.88246 0.00126 0.00005 0.00546 0.00551 1.88798 A32 1.76007 0.00070 0.00009 0.00502 0.00511 1.76518 A33 1.96084 -0.00076 0.00008 -0.00266 -0.00258 1.95826 D1 -1.04648 0.00005 -0.00008 0.00020 0.00012 -1.04636 D2 1.09280 0.00000 -0.00015 -0.00132 -0.00147 1.09133 D3 -3.13605 -0.00006 -0.00020 -0.00201 -0.00222 -3.13826 D4 -3.13891 0.00004 -0.00009 -0.00004 -0.00013 -3.13905 D5 -0.99963 -0.00002 -0.00016 -0.00156 -0.00172 -1.00135 D6 1.05471 -0.00007 -0.00022 -0.00225 -0.00247 1.05224 D7 1.04284 0.00007 -0.00008 0.00051 0.00043 1.04327 D8 -3.10106 0.00001 -0.00014 -0.00102 -0.00116 -3.10222 D9 -1.04672 -0.00004 -0.00020 -0.00171 -0.00191 -1.04863 D10 0.98557 0.00005 -0.00041 -0.00185 -0.00226 0.98332 D11 -1.04898 -0.00002 -0.00035 -0.00271 -0.00306 -1.05204 D12 3.11413 0.00002 -0.00032 -0.00177 -0.00209 3.11205 D13 3.11734 0.00002 -0.00048 -0.00275 -0.00323 3.11412 D14 1.08279 -0.00005 -0.00042 -0.00361 -0.00403 1.07876 D15 -1.03728 -0.00001 -0.00038 -0.00267 -0.00306 -1.04034 D16 -1.13651 0.00002 -0.00039 -0.00186 -0.00225 -1.13876 D17 3.11212 -0.00005 -0.00033 -0.00272 -0.00305 3.10907 D18 0.99205 -0.00001 -0.00030 -0.00178 -0.00208 0.98997 D19 1.14444 0.00000 -0.00023 -0.00460 -0.00484 1.13960 D20 -0.95963 -0.00010 -0.00027 -0.00611 -0.00638 -0.96602 D21 -3.01484 -0.00007 -0.00027 -0.00545 -0.00572 -3.02056 D22 -1.15643 0.00000 -0.00035 -0.00393 -0.00428 -1.16071 D23 1.05898 0.00003 -0.00046 -0.00381 -0.00428 1.05470 D24 3.11002 -0.00009 -0.00047 -0.00589 -0.00636 3.10366 D25 0.97931 0.00001 -0.00023 -0.00335 -0.00358 0.97573 D26 -3.08847 0.00005 -0.00035 -0.00323 -0.00358 -3.09205 D27 -1.03744 -0.00008 -0.00036 -0.00530 -0.00566 -1.04310 D28 3.01703 0.00002 -0.00027 -0.00314 -0.00341 3.01362 D29 -1.05075 0.00006 -0.00039 -0.00302 -0.00341 -1.05416 D30 1.00029 -0.00007 -0.00040 -0.00509 -0.00549 0.99480 D31 0.92188 -0.00005 -0.00030 -0.00511 -0.00541 0.91647 D32 -1.17253 -0.00006 -0.00031 -0.00535 -0.00566 -1.17819 D33 3.02947 -0.00004 -0.00027 -0.00491 -0.00518 3.02429 D34 3.13157 -0.00003 -0.00043 -0.00507 -0.00550 3.12607 D35 1.03716 -0.00004 -0.00043 -0.00532 -0.00575 1.03141 D36 -1.04403 -0.00002 -0.00040 -0.00487 -0.00527 -1.04930 D37 -1.15484 0.00003 -0.00033 -0.00343 -0.00376 -1.15860 D38 3.03393 0.00002 -0.00034 -0.00368 -0.00402 3.02992 D39 0.95275 0.00004 -0.00030 -0.00323 -0.00353 0.94921 D40 1.25286 0.00001 -0.00030 -0.00206 -0.00236 1.25050 D41 -0.81593 -0.00001 -0.00032 -0.00296 -0.00327 -0.81920 D42 -2.87536 -0.00003 -0.00032 -0.00363 -0.00395 -2.87931 D43 2.02443 -0.00003 -0.00582 -0.02737 -0.03318 1.99125 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.046870 0.001800 NO RMS Displacement 0.007138 0.001200 NO Predicted change in Energy=-1.326300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.898800 -1.787052 1.752756 2 6 0 -2.133458 -1.390689 0.764489 3 1 0 -2.024398 -2.190992 0.032325 4 1 0 -3.168039 -1.055278 0.765624 5 6 0 -1.201136 -0.240945 0.430408 6 1 0 -1.319367 0.553845 1.174840 7 6 0 0.252011 -0.688702 0.366273 8 1 0 0.347673 -1.498458 -0.358365 9 1 0 0.521648 -1.089592 1.345816 10 6 0 1.237938 0.408971 -0.004850 11 1 0 1.074602 0.739445 -1.029246 12 6 0 1.275596 1.581242 0.948776 13 1 0 1.423660 1.246509 1.976008 14 1 0 0.337060 2.130571 0.896867 15 1 0 2.081795 2.263038 0.683811 16 8 0 -1.478229 0.309353 -0.854491 17 8 0 -2.775384 0.897194 -0.815773 18 1 0 -2.561355 1.827555 -0.933661 19 8 0 2.582601 -0.160206 0.026421 20 8 0 2.794526 -0.973353 -0.964133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090339 0.000000 3 H 1.771673 1.090157 0.000000 4 H 1.766605 1.087595 1.770732 0.000000 5 C 2.150763 1.517479 2.153814 2.155044 0.000000 6 H 2.479824 2.147637 3.055576 2.484819 1.095376 7 C 2.784725 2.518297 2.747806 3.462745 1.521919 8 H 3.096249 2.725513 2.501792 3.717525 2.145300 9 H 2.551591 2.734627 3.069315 3.735183 2.127477 10 C 4.213171 3.898328 4.171813 4.706409 2.561430 11 H 4.792060 4.248129 4.395247 4.943945 2.875889 12 C 4.697720 4.526366 5.095056 5.170172 3.118217 13 H 4.504560 4.590825 5.242463 5.277021 3.389830 14 H 4.591229 4.303517 4.999982 4.738415 2.864912 15 H 5.778495 5.578942 6.092917 6.211174 4.136639 16 O 3.371874 2.437328 2.708592 2.709696 1.424983 17 O 3.817187 2.853718 3.289399 2.543058 2.307939 18 H 4.552054 3.663865 4.167754 3.400935 2.826583 19 O 5.070484 4.929507 5.034736 5.866638 3.806099 20 O 5.483694 5.239019 5.069280 6.208942 4.294937 6 7 8 9 10 6 H 0.000000 7 C 2.160309 0.000000 8 H 3.056418 1.090851 0.000000 9 H 2.473754 1.092209 1.761156 0.000000 10 C 2.820012 1.521403 2.134439 2.140808 0.000000 11 H 3.259376 2.159568 2.446777 3.048287 1.088705 12 C 2.800087 2.557280 3.471918 2.803468 1.511635 13 H 2.940383 2.776517 3.760570 2.582273 2.158647 14 H 2.303711 2.870028 3.839996 3.256544 2.142097 15 H 3.838015 3.487364 4.271085 3.756652 2.150329 16 O 2.050170 2.340963 2.616915 3.286017 2.847697 17 O 2.490063 3.616271 3.962557 4.414771 4.123434 18 H 2.758740 3.992043 4.455982 4.817745 4.160492 19 O 4.129660 2.413805 2.633226 2.617649 1.460500 20 O 4.881768 2.883642 2.574836 3.242738 2.292163 11 12 13 14 15 11 H 0.000000 12 C 2.159072 0.000000 13 H 3.067654 1.090493 0.000000 14 H 2.487792 1.088718 1.768278 0.000000 15 H 2.504065 1.088581 1.770945 1.762680 0.000000 16 O 2.594699 3.528885 4.160642 3.111168 4.342468 17 O 3.859125 4.471241 5.054506 3.760540 5.263694 18 H 3.796485 4.280938 4.968312 3.441433 4.936062 19 O 2.048870 2.364665 2.668872 3.323821 2.560289 20 O 2.428180 3.534448 3.930838 4.374563 3.701072 16 17 18 19 20 16 O 0.000000 17 O 1.424664 0.000000 18 H 1.866646 0.961914 0.000000 19 O 4.181726 5.525884 5.597610 0.000000 20 O 4.462487 5.877487 6.044127 1.298968 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 -1.875844 -1.852846 1.704191 2 6 0 -2.119579 -1.431762 0.728424 3 1 0 -2.005081 -2.210067 -0.026277 4 1 0 -3.157816 -1.108190 0.743500 5 6 0 -1.201715 -0.262722 0.422458 6 1 0 -1.325265 0.509629 1.189308 7 6 0 0.256009 -0.692117 0.339419 8 1 0 0.357253 -1.480232 -0.407963 9 1 0 0.534731 -1.117090 1.306183 10 6 0 1.227880 0.426511 -0.005266 11 1 0 1.056024 0.783548 -1.019302 12 6 0 1.256994 1.572098 0.980546 13 1 0 1.413639 1.210553 1.997366 14 1 0 0.312162 2.112051 0.948148 15 1 0 2.054285 2.270054 0.731160 16 8 0 -1.491002 0.320019 -0.845336 17 8 0 -2.794426 0.891900 -0.784482 18 1 0 -2.591334 1.827538 -0.877291 19 8 0 2.578933 -0.128130 0.004153 20 8 0 2.795209 -0.910913 -1.009649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6345091 0.8312623 0.7725191 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.1449059565 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.1330618509 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001050 -0.000030 -0.000445 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865391563 A.U. after 15 cycles NFock= 15 Conv=0.26D-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 0.000022004 0.000040246 -0.000039470 2 6 -0.000048703 0.000074664 -0.000033036 3 1 0.000011340 0.000050277 0.000015387 4 1 0.000009455 -0.000000528 -0.000021946 5 6 -0.000153290 -0.000325634 0.000413277 6 1 0.000026846 0.000012514 -0.000068582 7 6 0.000031497 -0.000026468 -0.000133873 8 1 -0.000024169 0.000060082 0.000038784 9 1 0.000006346 0.000039057 -0.000010207 10 6 -0.000220273 0.000104280 -0.000000330 11 1 0.000065388 -0.000035752 0.000107618 12 6 -0.000043674 0.000058024 0.000058907 13 1 -0.000013263 0.000000972 -0.000047134 14 1 0.000019519 0.000037614 -0.000006017 15 1 -0.000008001 -0.000032998 -0.000000742 16 8 0.000130230 0.000187230 -0.000258961 17 8 -0.000140113 -0.000162517 0.000096290 18 1 0.000113455 0.000024029 -0.000014791 19 8 0.000037989 0.000440094 0.000567312 20 8 0.000177416 -0.000545187 -0.000662488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662488 RMS 0.000178528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876358 RMS 0.000107308 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-05 DEPred=-1.33D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 7.4423D-01 1.2837D-01 Trust test= 9.92D-01 RLast= 4.28D-02 DXMaxT set to 4.43D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00280 0.00335 0.00375 0.00409 0.00502 Eigenvalues --- 0.00633 0.01159 0.03373 0.03821 0.04323 Eigenvalues --- 0.04823 0.04941 0.05312 0.05635 0.05652 Eigenvalues --- 0.05717 0.05765 0.07406 0.07883 0.08607 Eigenvalues --- 0.12459 0.15960 0.15995 0.16000 0.16000 Eigenvalues --- 0.16096 0.16128 0.16281 0.16873 0.17084 Eigenvalues --- 0.19142 0.19709 0.22256 0.25312 0.27182 Eigenvalues --- 0.29297 0.29742 0.30072 0.32634 0.33820 Eigenvalues --- 0.33924 0.34069 0.34118 0.34138 0.34216 Eigenvalues --- 0.34258 0.34365 0.34462 0.35693 0.36598 Eigenvalues --- 0.38092 0.43369 0.51899 0.58490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.72459891D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97974 0.01305 0.00720 Iteration 1 RMS(Cart)= 0.00136041 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06044 -0.00004 -0.00002 -0.00004 -0.00006 2.06038 R2 2.06010 -0.00005 -0.00002 -0.00006 -0.00008 2.06002 R3 2.05526 -0.00001 -0.00002 0.00004 0.00002 2.05528 R4 2.86762 -0.00014 -0.00002 -0.00040 -0.00042 2.86720 R5 2.06996 -0.00004 -0.00004 -0.00001 -0.00005 2.06991 R6 2.87601 0.00000 0.00000 0.00006 0.00005 2.87606 R7 2.69283 0.00016 -0.00004 0.00065 0.00061 2.69344 R8 2.06141 -0.00007 -0.00002 -0.00014 -0.00016 2.06125 R9 2.06398 -0.00002 -0.00002 0.00002 0.00000 2.06398 R10 2.87504 0.00003 -0.00002 0.00011 0.00009 2.87513 R11 2.05735 -0.00012 -0.00003 -0.00027 -0.00029 2.05706 R12 2.85658 0.00005 -0.00002 0.00018 0.00017 2.85674 R13 2.75994 0.00024 0.00002 0.00073 0.00075 2.76070 R14 2.06073 -0.00005 -0.00002 -0.00006 -0.00008 2.06065 R15 2.05738 0.00000 -0.00002 0.00009 0.00007 2.05745 R16 2.05712 -0.00003 -0.00002 0.00001 -0.00001 2.05711 R17 2.69222 -0.00003 0.00008 0.00014 0.00021 2.69244 R18 1.81775 0.00005 -0.00005 0.00031 0.00026 1.81801 R19 2.45469 0.00088 -0.00003 0.00164 0.00162 2.45631 A1 1.89689 0.00003 0.00000 0.00017 0.00017 1.89706 A2 1.89219 0.00003 -0.00001 0.00030 0.00029 1.89248 A3 1.92064 -0.00005 -0.00001 -0.00025 -0.00026 1.92038 A4 1.89892 0.00001 0.00000 0.00006 0.00006 1.89898 A5 1.92505 -0.00003 0.00000 -0.00022 -0.00022 1.92483 A6 1.92944 0.00001 0.00002 -0.00005 -0.00002 1.92942 A7 1.91115 -0.00002 0.00000 0.00038 0.00038 1.91153 A8 1.95303 0.00016 0.00002 0.00082 0.00084 1.95386 A9 1.95157 -0.00002 -0.00001 -0.00018 -0.00019 1.95138 A10 1.92322 -0.00003 0.00002 0.00003 0.00005 1.92327 A11 1.88768 0.00002 -0.00005 -0.00031 -0.00036 1.88732 A12 1.83515 -0.00011 0.00002 -0.00081 -0.00079 1.83435 A13 1.90723 -0.00002 -0.00003 -0.00005 -0.00008 1.90715 A14 1.88169 0.00000 0.00001 0.00001 0.00003 1.88172 A15 2.00068 0.00003 0.00001 0.00001 0.00002 2.00071 A16 1.87722 0.00002 0.00000 0.00023 0.00023 1.87745 A17 1.89304 0.00000 0.00000 0.00005 0.00004 1.89309 A18 1.90034 -0.00003 0.00001 -0.00024 -0.00023 1.90010 A19 1.92976 0.00002 0.00001 0.00019 0.00019 1.92996 A20 2.00619 0.00001 0.00002 0.00023 0.00025 2.00644 A21 1.88625 -0.00001 0.00000 0.00002 0.00002 1.88626 A22 1.94113 -0.00002 0.00000 -0.00013 -0.00013 1.94100 A23 1.85102 -0.00004 -0.00006 -0.00056 -0.00061 1.85041 A24 1.83981 0.00004 0.00003 0.00019 0.00021 1.84002 A25 1.93863 -0.00002 -0.00003 -0.00002 -0.00005 1.93859 A26 1.91743 0.00005 0.00003 0.00027 0.00029 1.91772 A27 1.92901 -0.00004 0.00001 -0.00033 -0.00032 1.92869 A28 1.89319 0.00000 0.00000 0.00015 0.00015 1.89334 A29 1.89756 0.00002 0.00001 0.00000 0.00000 1.89756 A30 1.88685 -0.00001 0.00000 -0.00007 -0.00007 1.88678 A31 1.88798 -0.00024 -0.00012 -0.00044 -0.00056 1.88742 A32 1.76518 -0.00019 -0.00012 -0.00074 -0.00086 1.76432 A33 1.95826 0.00008 0.00004 0.00002 0.00006 1.95832 D1 -1.04636 -0.00002 0.00001 0.00005 0.00006 -1.04630 D2 1.09133 0.00003 0.00005 0.00090 0.00096 1.09229 D3 -3.13826 -0.00002 0.00008 0.00030 0.00038 -3.13788 D4 -3.13905 -0.00002 0.00002 0.00014 0.00016 -3.13889 D5 -1.00135 0.00004 0.00006 0.00099 0.00106 -1.00029 D6 1.05224 -0.00001 0.00009 0.00039 0.00048 1.05272 D7 1.04327 -0.00001 0.00000 0.00024 0.00024 1.04351 D8 -3.10222 0.00004 0.00005 0.00109 0.00114 -3.10108 D9 -1.04863 -0.00001 0.00007 0.00049 0.00056 -1.04806 D10 0.98332 -0.00002 0.00012 -0.00126 -0.00114 0.98217 D11 -1.05204 -0.00003 0.00012 -0.00151 -0.00139 -1.05343 D12 3.11205 -0.00002 0.00010 -0.00122 -0.00113 3.11092 D13 3.11412 0.00004 0.00015 -0.00019 -0.00005 3.11407 D14 1.07876 0.00003 0.00015 -0.00045 -0.00029 1.07847 D15 -1.04034 0.00004 0.00013 -0.00016 -0.00003 -1.04037 D16 -1.13876 -0.00002 0.00011 -0.00099 -0.00088 -1.13963 D17 3.10907 -0.00002 0.00012 -0.00124 -0.00112 3.10795 D18 0.98997 -0.00001 0.00009 -0.00095 -0.00086 0.98911 D19 1.13960 -0.00008 0.00014 -0.00336 -0.00322 1.13638 D20 -0.96602 -0.00005 0.00018 -0.00351 -0.00333 -0.96935 D21 -3.02056 0.00003 0.00016 -0.00298 -0.00282 -3.02337 D22 -1.16071 -0.00001 0.00015 -0.00048 -0.00033 -1.16104 D23 1.05470 -0.00001 0.00017 -0.00031 -0.00015 1.05455 D24 3.10366 0.00003 0.00021 0.00008 0.00029 3.10395 D25 0.97573 -0.00002 0.00011 -0.00049 -0.00038 0.97535 D26 -3.09205 -0.00002 0.00013 -0.00033 -0.00020 -3.09225 D27 -1.04310 0.00002 0.00018 0.00006 0.00024 -1.04286 D28 3.01362 -0.00001 0.00012 -0.00033 -0.00021 3.01341 D29 -1.05416 -0.00001 0.00014 -0.00016 -0.00003 -1.05418 D30 0.99480 0.00003 0.00018 0.00023 0.00041 0.99521 D31 0.91647 0.00000 0.00016 -0.00227 -0.00211 0.91436 D32 -1.17819 -0.00002 0.00017 -0.00262 -0.00246 -1.18065 D33 3.02429 -0.00001 0.00015 -0.00251 -0.00235 3.02193 D34 3.12607 0.00002 0.00018 -0.00194 -0.00176 3.12431 D35 1.03141 0.00000 0.00019 -0.00229 -0.00210 1.02930 D36 -1.04930 0.00000 0.00018 -0.00218 -0.00200 -1.05130 D37 -1.15860 -0.00002 0.00013 -0.00255 -0.00242 -1.16103 D38 3.02992 -0.00004 0.00014 -0.00291 -0.00277 3.02715 D39 0.94921 -0.00003 0.00012 -0.00279 -0.00267 0.94655 D40 1.25050 0.00000 0.00010 0.00073 0.00083 1.25132 D41 -0.81920 0.00000 0.00012 0.00079 0.00092 -0.81829 D42 -2.87931 0.00002 0.00013 0.00112 0.00125 -2.87805 D43 1.99125 0.00001 0.00167 -0.00044 0.00123 1.99247 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.004610 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-1.698151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.900398 -1.787055 1.752377 2 6 0 -2.134125 -1.390327 0.764072 3 1 0 -2.024607 -2.190247 0.031622 4 1 0 -3.168535 -1.054348 0.764217 5 6 0 -1.200988 -0.241130 0.431409 6 1 0 -1.319124 0.553581 1.175903 7 6 0 0.252206 -0.688764 0.366813 8 1 0 0.347628 -1.498424 -0.357835 9 1 0 0.522282 -1.089429 1.346328 10 6 0 1.237982 0.409023 -0.004572 11 1 0 1.074718 0.739385 -1.028852 12 6 0 1.275970 1.581581 0.948828 13 1 0 1.422205 1.246905 1.976293 14 1 0 0.338461 2.132601 0.895472 15 1 0 2.083686 2.261864 0.684627 16 8 0 -1.477177 0.310160 -0.853618 17 8 0 -2.775945 0.894755 -0.815717 18 1 0 -2.563344 1.825632 -0.933235 19 8 0 2.583035 -0.160298 0.025893 20 8 0 2.795014 -0.973008 -0.966130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090306 0.000000 3 H 1.771719 1.090114 0.000000 4 H 1.766774 1.087605 1.770743 0.000000 5 C 2.150352 1.517255 2.153423 2.154837 0.000000 6 H 2.479673 2.147699 3.055434 2.485003 1.095352 7 C 2.785630 2.518845 2.747850 3.463098 1.521946 8 H 3.096760 2.725703 2.501559 3.717473 2.145205 9 H 2.553612 2.736066 3.070325 3.736604 2.127522 10 C 4.214149 3.898664 4.171570 4.706366 2.561514 11 H 4.792645 4.248167 4.394674 4.943457 2.876214 12 C 4.699225 4.527154 5.095268 5.170669 3.118544 13 H 4.504968 4.590420 5.241781 5.276341 3.388518 14 H 4.594614 4.306038 5.001733 4.740557 2.867029 15 H 5.779858 5.579852 6.093093 6.212038 4.137413 16 O 3.371741 2.437244 2.708388 2.709237 1.425305 17 O 3.814943 2.851187 3.286293 2.539551 2.307823 18 H 4.550112 3.661622 4.165149 3.397335 2.826619 19 O 5.072303 4.930464 5.034987 5.867282 3.806548 20 O 5.486333 5.240627 5.070102 6.210043 4.296137 6 7 8 9 10 6 H 0.000000 7 C 2.160354 0.000000 8 H 3.056329 1.090766 0.000000 9 H 2.473723 1.092211 1.761236 0.000000 10 C 2.820144 1.521452 2.134451 2.140681 0.000000 11 H 3.259747 2.159633 2.446776 3.048151 1.088551 12 C 2.800511 2.557597 3.472121 2.803632 1.511723 13 H 2.938742 2.775993 3.760279 2.581700 2.158660 14 H 2.306411 2.871762 3.841251 3.258610 2.142414 15 H 3.839102 3.487339 4.270877 3.755929 2.150170 16 O 2.050169 2.340526 2.616619 3.285795 2.846531 17 O 2.491039 3.616021 3.961524 4.414717 4.123773 18 H 2.759468 3.992447 4.455805 4.818203 4.161644 19 O 4.130254 2.414180 2.633415 2.617926 1.460898 20 O 4.883126 2.885031 2.576002 3.244430 2.293241 11 12 13 14 15 11 H 0.000000 12 C 2.158938 0.000000 13 H 3.067445 1.090449 0.000000 14 H 2.487196 1.088757 1.768370 0.000000 15 H 2.504390 1.088574 1.770904 1.762662 0.000000 16 O 2.593667 3.527767 4.158401 3.110811 4.342245 17 O 3.859685 4.472512 5.054087 3.762971 5.266501 18 H 3.797969 4.282762 4.968389 3.443671 4.939906 19 O 2.048643 2.365243 2.670545 3.324405 2.559326 20 O 2.428095 3.535603 3.933252 4.375503 3.700728 16 17 18 19 20 16 O 0.000000 17 O 1.424776 0.000000 18 H 1.866213 0.962051 0.000000 19 O 4.180932 5.526311 5.599024 0.000000 20 O 4.462152 5.877649 6.045285 1.299824 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.878590 -1.850233 1.705517 2 6 0 -2.121009 -1.429840 0.729162 3 1 0 -2.006075 -2.208661 -0.024877 4 1 0 -3.158995 -1.105354 0.742600 5 6 0 -1.201895 -0.261998 0.423485 6 1 0 -1.325337 0.511202 1.189461 7 6 0 0.255771 -0.691774 0.340889 8 1 0 0.356751 -1.480696 -0.405552 9 1 0 0.534541 -1.115470 1.308202 10 6 0 1.227907 0.426290 -0.005089 11 1 0 1.056506 0.782080 -1.019475 12 6 0 1.257406 1.573313 0.979175 13 1 0 1.411840 1.212939 1.996701 14 1 0 0.313741 2.115241 0.944482 15 1 0 2.056504 2.269231 0.729911 16 8 0 -1.489772 0.320353 -0.845172 17 8 0 -2.794630 0.889440 -0.786239 18 1 0 -2.592674 1.825401 -0.879694 19 8 0 2.579184 -0.128848 0.004535 20 8 0 2.795556 -0.912398 -1.009750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6348448 0.8310144 0.7724426 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.1057761749 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.0939331520 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000550 0.000061 0.000084 Ang= 0.06 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) = -497.865393343 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 0.000003266 0.000010908 -0.000022705 2 6 -0.000002251 0.000033251 -0.000010932 3 1 -0.000000547 0.000010984 0.000011498 4 1 0.000035955 -0.000012746 -0.000000040 5 6 -0.000046646 -0.000105373 0.000123980 6 1 0.000019034 0.000006014 -0.000024065 7 6 0.000036733 -0.000012501 -0.000016154 8 1 -0.000011729 0.000018268 0.000012247 9 1 0.000006958 0.000012083 -0.000014147 10 6 -0.000068240 0.000006150 -0.000047989 11 1 0.000009032 -0.000006485 0.000028107 12 6 -0.000000935 -0.000004624 0.000027895 13 1 -0.000009757 0.000009180 -0.000014173 14 1 0.000022001 -0.000015142 -0.000014847 15 1 -0.000009028 -0.000017633 0.000003433 16 8 0.000005526 0.000054365 -0.000083418 17 8 0.000020933 0.000084501 0.000000622 18 1 -0.000017940 -0.000091414 0.000004505 19 8 0.000041949 0.000021466 0.000063439 20 8 -0.000034313 -0.000001253 -0.000027257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123980 RMS 0.000036700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101151 RMS 0.000021505 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= -1.78D-06 DEPred=-1.70D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 7.4423D-01 3.0317D-02 Trust test= 1.05D+00 RLast= 1.01D-02 DXMaxT set to 4.43D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00332 0.00383 0.00411 0.00470 Eigenvalues --- 0.00632 0.01162 0.03369 0.03808 0.04294 Eigenvalues --- 0.04808 0.04957 0.05336 0.05646 0.05658 Eigenvalues --- 0.05716 0.05755 0.07319 0.07880 0.08606 Eigenvalues --- 0.12427 0.15903 0.15995 0.16000 0.16009 Eigenvalues --- 0.16102 0.16152 0.16290 0.16831 0.17162 Eigenvalues --- 0.19154 0.19517 0.22267 0.25481 0.27251 Eigenvalues --- 0.29340 0.29799 0.29892 0.32461 0.33791 Eigenvalues --- 0.33924 0.34072 0.34117 0.34136 0.34231 Eigenvalues --- 0.34284 0.34350 0.34479 0.35907 0.36687 Eigenvalues --- 0.37056 0.43615 0.54128 0.60110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.69847437D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08171 -0.06957 -0.03113 0.01899 Iteration 1 RMS(Cart)= 0.00084336 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06038 -0.00002 -0.00002 -0.00004 -0.00006 2.06032 R2 2.06002 -0.00002 -0.00002 -0.00002 -0.00004 2.05997 R3 2.05528 -0.00004 -0.00001 -0.00009 -0.00010 2.05518 R4 2.86720 -0.00006 -0.00008 -0.00012 -0.00021 2.86699 R5 2.06991 -0.00001 -0.00003 0.00000 -0.00003 2.06988 R6 2.87606 -0.00002 -0.00001 -0.00001 -0.00002 2.87604 R7 2.69344 0.00009 0.00009 0.00020 0.00029 2.69372 R8 2.06125 -0.00002 -0.00003 -0.00004 -0.00007 2.06118 R9 2.06398 -0.00002 -0.00001 -0.00003 -0.00003 2.06394 R10 2.87513 -0.00004 -0.00004 -0.00006 -0.00010 2.87503 R11 2.05706 -0.00003 -0.00005 -0.00005 -0.00010 2.05697 R12 2.85674 -0.00002 -0.00002 -0.00001 -0.00003 2.85671 R13 2.76070 0.00000 0.00010 -0.00001 0.00009 2.76078 R14 2.06065 -0.00002 -0.00002 -0.00003 -0.00005 2.06060 R15 2.05745 -0.00003 0.00000 -0.00007 -0.00006 2.05739 R16 2.05711 -0.00002 -0.00001 -0.00003 -0.00004 2.05707 R17 2.69244 -0.00001 0.00018 -0.00014 0.00004 2.69248 R18 1.81801 -0.00009 0.00001 -0.00016 -0.00015 1.81786 R19 2.45631 0.00002 0.00019 -0.00002 0.00017 2.45648 A1 1.89706 0.00000 0.00003 -0.00003 0.00000 1.89705 A2 1.89248 0.00000 0.00004 0.00000 0.00004 1.89252 A3 1.92038 -0.00001 -0.00004 -0.00009 -0.00012 1.92025 A4 1.89898 0.00000 0.00002 0.00001 0.00002 1.89900 A5 1.92483 0.00000 -0.00003 0.00006 0.00002 1.92485 A6 1.92942 0.00000 -0.00001 0.00006 0.00005 1.92947 A7 1.91153 0.00001 0.00005 0.00016 0.00020 1.91173 A8 1.95386 0.00001 0.00006 0.00010 0.00016 1.95402 A9 1.95138 0.00001 -0.00001 0.00012 0.00011 1.95149 A10 1.92327 -0.00001 0.00001 -0.00013 -0.00013 1.92314 A11 1.88732 -0.00001 -0.00006 -0.00012 -0.00018 1.88714 A12 1.83435 -0.00002 -0.00005 -0.00015 -0.00020 1.83416 A13 1.90715 0.00000 -0.00002 0.00004 0.00002 1.90717 A14 1.88172 0.00001 0.00004 -0.00001 0.00002 1.88174 A15 2.00071 -0.00003 -0.00003 -0.00009 -0.00012 2.00059 A16 1.87745 0.00000 0.00004 0.00004 0.00008 1.87753 A17 1.89309 0.00002 0.00000 0.00017 0.00017 1.89325 A18 1.90010 -0.00001 -0.00002 -0.00015 -0.00016 1.89994 A19 1.92996 0.00001 0.00004 0.00012 0.00016 1.93012 A20 2.00644 0.00000 0.00003 -0.00003 -0.00001 2.00643 A21 1.88626 -0.00001 -0.00002 -0.00006 -0.00009 1.88618 A22 1.94100 0.00000 0.00001 0.00000 0.00001 1.94101 A23 1.85041 0.00000 -0.00007 0.00001 -0.00007 1.85034 A24 1.84002 0.00000 0.00001 -0.00005 -0.00004 1.83999 A25 1.93859 0.00001 -0.00002 0.00015 0.00012 1.93871 A26 1.91772 -0.00002 0.00003 -0.00015 -0.00011 1.91761 A27 1.92869 -0.00001 -0.00004 -0.00005 -0.00009 1.92860 A28 1.89334 0.00001 0.00002 0.00005 0.00007 1.89341 A29 1.89756 0.00000 0.00001 0.00002 0.00003 1.89759 A30 1.88678 0.00001 0.00000 -0.00002 -0.00001 1.88676 A31 1.88742 -0.00001 0.00000 -0.00013 -0.00013 1.88728 A32 1.76432 -0.00001 -0.00005 -0.00009 -0.00014 1.76418 A33 1.95832 -0.00010 -0.00006 -0.00032 -0.00038 1.95794 D1 -1.04630 0.00000 0.00004 -0.00020 -0.00016 -1.04646 D2 1.09229 0.00000 0.00013 -0.00020 -0.00007 1.09222 D3 -3.13788 -0.00001 0.00010 -0.00024 -0.00014 -3.13802 D4 -3.13889 0.00000 0.00005 -0.00014 -0.00009 -3.13898 D5 -1.00029 0.00000 0.00014 -0.00014 0.00000 -1.00030 D6 1.05272 0.00000 0.00011 -0.00018 -0.00007 1.05265 D7 1.04351 0.00000 0.00006 -0.00022 -0.00016 1.04335 D8 -3.10108 0.00000 0.00014 -0.00022 -0.00008 -3.10115 D9 -1.04806 -0.00001 0.00011 -0.00026 -0.00014 -1.04821 D10 0.98217 0.00000 0.00006 0.00039 0.00045 0.98262 D11 -1.05343 0.00000 0.00001 0.00032 0.00033 -1.05309 D12 3.11092 0.00001 0.00003 0.00058 0.00060 3.11152 D13 3.11407 0.00001 0.00017 0.00056 0.00073 3.11480 D14 1.07847 0.00000 0.00012 0.00050 0.00061 1.07908 D15 -1.04037 0.00002 0.00013 0.00075 0.00088 -1.03949 D16 -1.13963 -0.00001 0.00008 0.00028 0.00035 -1.13928 D17 3.10795 -0.00002 0.00002 0.00021 0.00023 3.10819 D18 0.98911 0.00000 0.00004 0.00047 0.00051 0.98962 D19 1.13638 0.00000 -0.00022 -0.00001 -0.00023 1.13615 D20 -0.96935 -0.00001 -0.00023 -0.00021 -0.00043 -0.96978 D21 -3.02337 0.00001 -0.00018 0.00008 -0.00010 -3.02347 D22 -1.16104 0.00000 0.00008 -0.00103 -0.00096 -1.16199 D23 1.05455 0.00000 0.00015 -0.00095 -0.00081 1.05375 D24 3.10395 0.00000 0.00016 -0.00107 -0.00091 3.10303 D25 0.97535 -0.00001 0.00003 -0.00091 -0.00088 0.97446 D26 -3.09225 0.00000 0.00010 -0.00083 -0.00073 -3.09298 D27 -1.04286 -0.00001 0.00011 -0.00095 -0.00084 -1.04370 D28 3.01341 0.00000 0.00006 -0.00085 -0.00079 3.01262 D29 -1.05418 0.00000 0.00013 -0.00077 -0.00063 -1.05482 D30 0.99521 0.00000 0.00015 -0.00089 -0.00074 0.99446 D31 0.91436 -0.00001 -0.00010 -0.00125 -0.00136 0.91300 D32 -1.18065 -0.00001 -0.00013 -0.00131 -0.00144 -1.18209 D33 3.02193 -0.00001 -0.00013 -0.00117 -0.00130 3.02064 D34 3.12431 0.00000 -0.00002 -0.00111 -0.00113 3.12319 D35 1.02930 -0.00001 -0.00005 -0.00117 -0.00121 1.02809 D36 -1.05130 0.00000 -0.00005 -0.00102 -0.00107 -1.05237 D37 -1.16103 0.00000 -0.00009 -0.00112 -0.00122 -1.16224 D38 3.02715 -0.00001 -0.00012 -0.00118 -0.00130 3.02584 D39 0.94655 0.00000 -0.00012 -0.00104 -0.00116 0.94539 D40 1.25132 0.00001 0.00017 0.00021 0.00039 1.25171 D41 -0.81829 0.00000 0.00018 0.00010 0.00028 -0.81801 D42 -2.87805 0.00000 0.00020 0.00011 0.00031 -2.87774 D43 1.99247 0.00001 0.00232 0.00049 0.00282 1.99529 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003938 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-1.444611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.899825 -1.786951 1.752683 2 6 0 -2.134014 -1.390139 0.764557 3 1 0 -2.025043 -2.190025 0.032023 4 1 0 -3.168294 -1.053934 0.765264 5 6 0 -1.200788 -0.241242 0.431601 6 1 0 -1.318302 0.553589 1.176040 7 6 0 0.252318 -0.689019 0.366286 8 1 0 0.347419 -1.498285 -0.358792 9 1 0 0.522725 -1.090119 1.345511 10 6 0 1.237959 0.408968 -0.004645 11 1 0 1.075147 0.739462 -1.028900 12 6 0 1.275474 1.581362 0.948948 13 1 0 1.420121 1.246584 1.976579 14 1 0 0.338427 2.132971 0.894281 15 1 0 2.083967 2.261094 0.685797 16 8 0 -1.477247 0.310324 -0.853418 17 8 0 -2.775995 0.894978 -0.814955 18 1 0 -2.563487 1.825474 -0.934989 19 8 0 2.583113 -0.160208 0.026265 20 8 0 2.795270 -0.972428 -0.966240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090274 0.000000 3 H 1.771671 1.090091 0.000000 4 H 1.766727 1.087552 1.770697 0.000000 5 C 2.150145 1.517147 2.153326 2.154734 0.000000 6 H 2.479680 2.147739 3.055434 2.485023 1.095333 7 C 2.785546 2.518882 2.747930 3.463081 1.521935 8 H 3.097056 2.726007 2.501962 3.717685 2.145186 9 H 2.553451 2.736016 3.070206 3.736525 2.127515 10 C 4.213780 3.898545 4.171725 4.706156 2.561361 11 H 4.792747 4.248576 4.395296 4.943894 2.876582 12 C 4.698302 4.526414 5.094852 5.169680 3.117917 13 H 4.502722 4.588375 5.240299 5.273824 3.386701 14 H 4.594824 4.306053 5.001776 4.740263 2.867079 15 H 5.778885 5.579343 6.092933 6.211439 4.137138 16 O 3.371779 2.437367 2.708473 2.709422 1.425457 17 O 3.814863 2.851097 3.286113 2.539537 2.307851 18 H 4.551224 3.662385 4.165244 3.398182 2.827690 19 O 5.071838 4.930425 5.035404 5.867159 3.806412 20 O 5.486337 5.240990 5.070945 6.210382 4.296169 6 7 8 9 10 6 H 0.000000 7 C 2.160237 0.000000 8 H 3.056226 1.090730 0.000000 9 H 2.473839 1.092193 1.761244 0.000000 10 C 2.819468 1.521399 2.134501 2.140501 0.000000 11 H 3.259586 2.159664 2.446660 3.048010 1.088500 12 C 2.799207 2.557533 3.472130 2.803694 1.511706 13 H 2.935994 2.775495 3.760180 2.581424 2.158711 14 H 2.306205 2.872250 3.841391 3.259737 2.142291 15 H 3.838143 3.487147 4.270795 3.755440 2.150072 16 O 2.050156 2.340461 2.616319 3.285790 2.846487 17 O 2.491079 3.615944 3.961250 4.414723 4.123667 18 H 2.761271 3.993087 4.455642 4.819343 4.162093 19 O 4.129471 2.414097 2.633827 2.617316 1.460944 20 O 4.882577 2.884883 2.576333 3.243841 2.293063 11 12 13 14 15 11 H 0.000000 12 C 2.158890 0.000000 13 H 3.067423 1.090423 0.000000 14 H 2.486614 1.088723 1.768364 0.000000 15 H 2.504649 1.088552 1.770887 1.762609 0.000000 16 O 2.594160 3.527256 4.156947 3.110171 4.342457 17 O 3.860213 4.471786 5.052096 3.762145 5.266664 18 H 3.798406 4.283273 4.968045 3.444109 4.941208 19 O 2.048596 2.365234 2.671206 3.324265 2.558678 20 O 2.427616 3.535473 3.933857 4.375056 3.700114 16 17 18 19 20 16 O 0.000000 17 O 1.424796 0.000000 18 H 1.866079 0.961972 0.000000 19 O 4.181120 5.526401 5.599503 0.000000 20 O 4.462352 5.877847 6.045288 1.299914 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 -1.878119 -1.850732 1.705013 2 6 0 -2.120919 -1.430022 0.728924 3 1 0 -2.006416 -2.208612 -0.025385 4 1 0 -3.158792 -1.105378 0.742906 5 6 0 -1.201738 -0.262348 0.423347 6 1 0 -1.324677 0.510776 1.189455 7 6 0 0.255868 -0.692157 0.340069 8 1 0 0.356636 -1.480477 -0.406984 9 1 0 0.534891 -1.116514 1.306998 10 6 0 1.227850 0.426231 -0.005057 11 1 0 1.056989 0.782412 -1.019342 12 6 0 1.256721 1.572824 0.979699 13 1 0 1.409479 1.212071 1.997316 14 1 0 0.313483 2.115345 0.943752 15 1 0 2.056598 2.268276 0.731731 16 8 0 -1.489784 0.320591 -0.845172 17 8 0 -2.794653 0.889645 -0.785666 18 1 0 -2.592832 1.825325 -0.881381 19 8 0 2.579255 -0.128711 0.005013 20 8 0 2.795941 -0.911482 -1.009922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6352700 0.8310163 0.7724686 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.1131503968 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.1013071175 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 0.000027 -0.000040 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) = -497.865393536 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.000000823 -0.000000321 -0.000002799 2 6 0.000008457 0.000017460 -0.000017492 3 1 -0.000000519 -0.000001281 0.000001376 4 1 0.000002659 -0.000003949 0.000000581 5 6 -0.000001252 -0.000008921 0.000031783 6 1 -0.000001860 -0.000004099 -0.000010069 7 6 0.000005418 -0.000001508 0.000002079 8 1 -0.000002763 0.000001519 0.000001259 9 1 0.000003908 -0.000000899 -0.000004456 10 6 -0.000001977 0.000006012 0.000006108 11 1 0.000000242 0.000002715 0.000002503 12 6 -0.000010188 -0.000000413 0.000009456 13 1 -0.000005499 0.000003048 -0.000001223 14 1 0.000003625 0.000000823 -0.000004100 15 1 0.000000285 -0.000005660 0.000001971 16 8 0.000006149 -0.000003998 -0.000013540 17 8 0.000000766 0.000026738 0.000000646 18 1 -0.000006640 -0.000021936 0.000003639 19 8 0.000000972 -0.000034760 -0.000045221 20 8 -0.000002607 0.000029431 0.000037500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045221 RMS 0.000012537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046473 RMS 0.000006942 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= -1.93D-07 DEPred=-1.44D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.68D-03 DXMaxT set to 4.43D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.00315 0.00387 0.00411 0.00414 Eigenvalues --- 0.00632 0.01188 0.03376 0.03818 0.04247 Eigenvalues --- 0.04817 0.04973 0.05331 0.05642 0.05651 Eigenvalues --- 0.05708 0.05743 0.07441 0.07877 0.08604 Eigenvalues --- 0.12358 0.15766 0.15986 0.16000 0.16015 Eigenvalues --- 0.16125 0.16176 0.16323 0.16700 0.17186 Eigenvalues --- 0.19136 0.19781 0.22259 0.24947 0.28357 Eigenvalues --- 0.29326 0.29466 0.29876 0.32894 0.33882 Eigenvalues --- 0.33927 0.34073 0.34120 0.34133 0.34233 Eigenvalues --- 0.34283 0.34391 0.34464 0.35419 0.37115 Eigenvalues --- 0.37515 0.43875 0.52548 0.62166 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: 1.26045 -0.26456 0.00130 0.00859 -0.00578 Iteration 1 RMS(Cart)= 0.00062023 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 0.00000 -0.00001 0.00000 -0.00001 2.06031 R2 2.05997 0.00000 -0.00001 0.00000 -0.00001 2.05996 R3 2.05518 0.00000 -0.00002 0.00000 -0.00002 2.05516 R4 2.86699 -0.00002 -0.00004 -0.00008 -0.00012 2.86687 R5 2.06988 -0.00001 0.00000 -0.00003 -0.00003 2.06985 R6 2.87604 -0.00001 0.00000 -0.00003 -0.00003 2.87601 R7 2.69372 0.00001 0.00006 0.00002 0.00009 2.69381 R8 2.06118 0.00000 -0.00001 -0.00001 -0.00002 2.06116 R9 2.06394 0.00000 -0.00001 0.00000 -0.00001 2.06394 R10 2.87503 -0.00001 -0.00001 -0.00003 -0.00005 2.87498 R11 2.05697 0.00000 -0.00002 0.00000 -0.00002 2.05695 R12 2.85671 0.00000 0.00000 0.00000 0.00000 2.85671 R13 2.76078 0.00000 0.00001 0.00001 0.00002 2.76080 R14 2.06060 0.00000 -0.00001 -0.00001 -0.00002 2.06058 R15 2.05739 0.00000 -0.00001 0.00000 -0.00001 2.05738 R16 2.05707 0.00000 -0.00001 -0.00001 -0.00001 2.05705 R17 2.69248 0.00001 -0.00004 0.00004 0.00000 2.69247 R18 1.81786 -0.00002 -0.00003 -0.00002 -0.00005 1.81781 R19 2.45648 -0.00005 0.00002 -0.00005 -0.00003 2.45645 A1 1.89705 0.00000 -0.00001 -0.00002 -0.00002 1.89703 A2 1.89252 0.00000 0.00000 -0.00001 0.00000 1.89252 A3 1.92025 0.00000 -0.00003 -0.00003 -0.00005 1.92020 A4 1.89900 0.00000 0.00000 0.00001 0.00001 1.89901 A5 1.92485 0.00000 0.00001 0.00002 0.00003 1.92488 A6 1.92947 0.00000 0.00001 0.00002 0.00004 1.92950 A7 1.91173 0.00000 0.00005 0.00003 0.00008 1.91181 A8 1.95402 0.00000 0.00004 -0.00001 0.00003 1.95406 A9 1.95149 0.00000 0.00003 -0.00006 -0.00003 1.95145 A10 1.92314 0.00000 -0.00003 0.00006 0.00002 1.92316 A11 1.88714 0.00000 -0.00003 -0.00002 -0.00005 1.88709 A12 1.83416 0.00000 -0.00005 0.00000 -0.00006 1.83410 A13 1.90717 0.00000 0.00001 0.00000 0.00001 1.90718 A14 1.88174 0.00001 0.00000 0.00005 0.00004 1.88178 A15 2.00059 -0.00001 -0.00002 -0.00004 -0.00006 2.00053 A16 1.87753 0.00000 0.00001 -0.00001 0.00001 1.87753 A17 1.89325 0.00000 0.00004 0.00001 0.00006 1.89331 A18 1.89994 0.00000 -0.00004 -0.00001 -0.00005 1.89989 A19 1.93012 0.00001 0.00003 0.00003 0.00007 1.93019 A20 2.00643 0.00000 0.00000 -0.00002 -0.00003 2.00641 A21 1.88618 -0.00001 -0.00002 -0.00004 -0.00005 1.88612 A22 1.94101 0.00000 0.00000 -0.00004 -0.00005 1.94096 A23 1.85034 0.00000 -0.00001 -0.00002 -0.00003 1.85032 A24 1.83999 0.00001 -0.00001 0.00009 0.00009 1.84007 A25 1.93871 0.00001 0.00004 0.00004 0.00008 1.93879 A26 1.91761 0.00000 -0.00003 0.00000 -0.00003 1.91757 A27 1.92860 -0.00001 -0.00002 -0.00006 -0.00008 1.92852 A28 1.89341 0.00000 0.00001 0.00001 0.00003 1.89344 A29 1.89759 0.00000 0.00001 0.00001 0.00001 1.89761 A30 1.88676 0.00000 -0.00001 0.00000 -0.00001 1.88675 A31 1.88728 -0.00001 -0.00004 0.00001 -0.00003 1.88725 A32 1.76418 0.00000 -0.00003 0.00008 0.00004 1.76422 A33 1.95794 0.00001 -0.00008 0.00009 0.00001 1.95795 D1 -1.04646 0.00000 -0.00005 -0.00006 -0.00011 -1.04658 D2 1.09222 0.00000 -0.00004 0.00003 -0.00001 1.09221 D3 -3.13802 0.00000 -0.00006 -0.00002 -0.00008 -3.13810 D4 -3.13898 0.00000 -0.00004 -0.00004 -0.00007 -3.13905 D5 -1.00030 0.00000 -0.00002 0.00005 0.00003 -1.00026 D6 1.05265 0.00000 -0.00004 0.00001 -0.00004 1.05261 D7 1.04335 0.00000 -0.00006 -0.00007 -0.00013 1.04322 D8 -3.10115 0.00000 -0.00004 0.00002 -0.00002 -3.10117 D9 -1.04821 0.00000 -0.00006 -0.00003 -0.00009 -1.04830 D10 0.98262 0.00000 0.00007 -0.00017 -0.00010 0.98253 D11 -1.05309 0.00000 0.00005 -0.00018 -0.00013 -1.05323 D12 3.11152 0.00000 0.00012 -0.00018 -0.00006 3.11146 D13 3.11480 0.00000 0.00013 -0.00010 0.00004 3.11484 D14 1.07908 0.00000 0.00011 -0.00011 0.00001 1.07909 D15 -1.03949 0.00000 0.00019 -0.00011 0.00008 -1.03941 D16 -1.13928 0.00000 0.00005 -0.00009 -0.00004 -1.13932 D17 3.10819 0.00000 0.00003 -0.00010 -0.00008 3.10811 D18 0.98962 0.00000 0.00010 -0.00010 0.00000 0.98962 D19 1.13615 0.00000 -0.00007 0.00007 0.00001 1.13616 D20 -0.96978 0.00000 -0.00012 0.00008 -0.00004 -0.96982 D21 -3.02347 0.00000 -0.00003 0.00003 -0.00001 -3.02348 D22 -1.16199 0.00000 -0.00028 -0.00035 -0.00063 -1.16263 D23 1.05375 0.00000 -0.00026 -0.00040 -0.00066 1.05309 D24 3.10303 0.00000 -0.00029 -0.00032 -0.00061 3.10242 D25 0.97446 0.00000 -0.00025 -0.00037 -0.00062 0.97384 D26 -3.09298 -0.00001 -0.00023 -0.00042 -0.00065 -3.09363 D27 -1.04370 0.00000 -0.00025 -0.00034 -0.00060 -1.04429 D28 3.01262 0.00000 -0.00023 -0.00038 -0.00061 3.01201 D29 -1.05482 0.00000 -0.00021 -0.00043 -0.00064 -1.05546 D30 0.99446 0.00000 -0.00023 -0.00035 -0.00058 0.99388 D31 0.91300 0.00000 -0.00037 -0.00066 -0.00103 0.91198 D32 -1.18209 -0.00001 -0.00039 -0.00070 -0.00109 -1.18319 D33 3.02064 0.00000 -0.00035 -0.00066 -0.00101 3.01962 D34 3.12319 0.00000 -0.00033 -0.00067 -0.00100 3.12219 D35 1.02809 0.00000 -0.00035 -0.00071 -0.00106 1.02703 D36 -1.05237 0.00000 -0.00031 -0.00067 -0.00098 -1.05335 D37 -1.16224 0.00000 -0.00034 -0.00066 -0.00100 -1.16325 D38 3.02584 0.00000 -0.00036 -0.00071 -0.00107 3.02477 D39 0.94539 0.00000 -0.00032 -0.00066 -0.00099 0.94440 D40 1.25171 0.00000 0.00006 -0.00003 0.00003 1.25174 D41 -0.81801 0.00000 0.00003 -0.00004 0.00000 -0.81801 D42 -2.87774 0.00000 0.00004 -0.00002 0.00002 -2.87772 D43 1.99529 0.00000 0.00002 -0.00034 -0.00032 1.99497 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003345 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-2.435940D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.899587 -1.787185 1.752522 2 6 0 -2.133917 -1.390137 0.764529 3 1 0 -2.025136 -2.189882 0.031820 4 1 0 -3.168159 -1.053852 0.765494 5 6 0 -1.200648 -0.241308 0.431745 6 1 0 -1.317988 0.553432 1.176286 7 6 0 0.252397 -0.689181 0.366107 8 1 0 0.347317 -1.498332 -0.359107 9 1 0 0.522995 -1.090432 1.345213 10 6 0 1.237980 0.408844 -0.004770 11 1 0 1.075466 0.739147 -1.029124 12 6 0 1.275014 1.581441 0.948591 13 1 0 1.418351 1.246919 1.976478 14 1 0 0.338319 2.133511 0.892681 15 1 0 2.084140 2.260667 0.686107 16 8 0 -1.477206 0.310536 -0.853184 17 8 0 -2.775902 0.895285 -0.814436 18 1 0 -2.563359 1.825802 -0.934010 19 8 0 2.583177 -0.160229 0.026623 20 8 0 2.795690 -0.972587 -0.965669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090269 0.000000 3 H 1.771650 1.090086 0.000000 4 H 1.766714 1.087541 1.770690 0.000000 5 C 2.150048 1.517085 2.153291 2.154697 0.000000 6 H 2.479676 2.147730 3.055427 2.485004 1.095318 7 C 2.785462 2.518844 2.747910 3.463048 1.521919 8 H 3.096933 2.725947 2.501918 3.717642 2.145169 9 H 2.553482 2.736092 3.070303 3.736581 2.127529 10 C 4.213662 3.898441 4.171647 4.706043 2.561278 11 H 4.792792 4.248669 4.395287 4.944073 2.876826 12 C 4.698089 4.526032 5.094540 5.169147 3.117442 13 H 4.501628 4.587101 5.239360 5.272201 3.385288 14 H 4.595586 4.306329 5.001872 4.740343 2.867167 15 H 5.778619 5.579115 6.092752 6.211199 4.136957 16 O 3.371727 2.437326 2.708422 2.709427 1.425503 17 O 3.814819 2.851040 3.286039 2.539523 2.307864 18 H 4.551014 3.662202 4.165121 3.398015 2.827581 19 O 5.071577 4.930331 5.035481 5.867058 3.806314 20 O 5.486143 5.241084 5.071208 6.210558 4.296306 6 7 8 9 10 6 H 0.000000 7 C 2.160228 0.000000 8 H 3.056208 1.090721 0.000000 9 H 2.473872 1.092188 1.761236 0.000000 10 C 2.819356 1.521374 2.134515 2.140440 0.000000 11 H 3.259900 2.159683 2.446515 3.047960 1.088491 12 C 2.798626 2.557490 3.472132 2.803880 1.511705 13 H 2.934072 2.775108 3.760117 2.581350 2.158761 14 H 2.306607 2.872673 3.841529 3.260782 2.142262 15 H 3.837890 3.487016 4.270726 3.755191 2.150011 16 O 2.050146 2.340434 2.616295 3.285798 2.846350 17 O 2.491054 3.615910 3.961215 4.414734 4.123521 18 H 2.761019 3.992985 4.455605 4.819218 4.161903 19 O 4.129180 2.414037 2.634081 2.616927 1.460954 20 O 4.882525 2.884837 2.576598 3.243332 2.293063 11 12 13 14 15 11 H 0.000000 12 C 2.158851 0.000000 13 H 3.067417 1.090414 0.000000 14 H 2.486156 1.088717 1.768369 0.000000 15 H 2.504888 1.088546 1.770881 1.762592 0.000000 16 O 2.594379 3.526515 4.155485 3.109247 4.342306 17 O 3.860506 4.470905 5.050208 3.761094 5.266489 18 H 3.798805 4.282173 4.965890 3.442560 4.940965 19 O 2.048578 2.365318 2.671857 3.324257 2.558260 20 O 2.427597 3.535521 3.934400 4.374927 3.699811 16 17 18 19 20 16 O 0.000000 17 O 1.424796 0.000000 18 H 1.866090 0.961944 0.000000 19 O 4.181195 5.526411 5.599462 0.000000 20 O 4.462813 5.878303 6.045775 1.299897 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 -1.877793 -1.851450 1.704353 2 6 0 -2.120739 -1.430391 0.728457 3 1 0 -2.006300 -2.208709 -0.026137 4 1 0 -3.158613 -1.105798 0.742697 5 6 0 -1.201637 -0.262633 0.423268 6 1 0 -1.324527 0.510267 1.189587 7 6 0 0.255963 -0.692345 0.339669 8 1 0 0.356677 -1.480425 -0.407632 9 1 0 0.535182 -1.116961 1.306422 10 6 0 1.227770 0.426245 -0.005187 11 1 0 1.057216 0.782374 -1.019532 12 6 0 1.255975 1.572897 0.979519 13 1 0 1.407417 1.212241 1.997358 14 1 0 0.313018 2.115810 0.942378 15 1 0 2.056424 2.267964 0.732345 16 8 0 -1.489794 0.320738 -0.845079 17 8 0 -2.794680 0.889716 -0.785260 18 1 0 -2.592929 1.825444 -0.880363 19 8 0 2.579285 -0.128448 0.005349 20 8 0 2.796469 -0.911180 -1.009488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6356697 0.8310733 0.7724365 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.1213438359 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.1094995173 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000033 -0.000052 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) = -497.865393582 A.U. after 7 cycles NFock= 7 Conv=0.95D-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 -0.000002106 -0.000004743 0.000002037 2 6 0.000001107 -0.000001011 -0.000001794 3 1 0.000000257 -0.000001600 -0.000001865 4 1 -0.000003716 -0.000001549 -0.000000085 5 6 0.000005612 0.000007988 -0.000009164 6 1 -0.000002270 -0.000002754 -0.000000357 7 6 -0.000002548 0.000000769 0.000002266 8 1 -0.000000353 -0.000003047 -0.000000883 9 1 0.000001310 -0.000001841 -0.000000852 10 6 0.000007325 0.000000252 0.000007156 11 1 -0.000002288 0.000002552 -0.000002929 12 6 -0.000000401 -0.000001855 0.000001597 13 1 -0.000002162 0.000000795 0.000003557 14 1 -0.000001010 0.000000572 -0.000001495 15 1 0.000002272 0.000001130 0.000002693 16 8 0.000002565 -0.000002347 0.000002022 17 8 -0.000006752 -0.000002566 0.000001697 18 1 0.000002731 0.000005318 -0.000001151 19 8 0.000003756 -0.000017065 -0.000028877 20 8 -0.000003329 0.000021003 0.000026426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028877 RMS 0.000006885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032862 RMS 0.000003982 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.60D-08 DEPred=-2.44D-08 R= 1.89D+00 Trust test= 1.89D+00 RLast= 3.65D-03 DXMaxT set to 4.43D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00312 0.00382 0.00391 0.00412 Eigenvalues --- 0.00635 0.01170 0.03377 0.03832 0.04334 Eigenvalues --- 0.04828 0.04985 0.05331 0.05648 0.05659 Eigenvalues --- 0.05706 0.05739 0.07484 0.07872 0.08607 Eigenvalues --- 0.12325 0.15802 0.15977 0.16021 0.16069 Eigenvalues --- 0.16121 0.16147 0.16363 0.16840 0.17388 Eigenvalues --- 0.19204 0.19641 0.22363 0.25459 0.28204 Eigenvalues --- 0.29390 0.29824 0.30514 0.32871 0.33794 Eigenvalues --- 0.33925 0.34070 0.34120 0.34146 0.34234 Eigenvalues --- 0.34294 0.34391 0.34491 0.36171 0.37170 Eigenvalues --- 0.39100 0.43981 0.53488 0.59955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.49686879D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27913 -0.26941 -0.02716 0.01445 0.00298 Iteration 1 RMS(Cart)= 0.00026403 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06031 0.00000 0.00000 0.00001 0.00001 2.06032 R2 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R3 2.05516 0.00000 -0.00001 0.00001 0.00000 2.05516 R4 2.86687 0.00001 -0.00003 0.00003 0.00001 2.86688 R5 2.06985 0.00000 -0.00001 0.00000 -0.00001 2.06984 R6 2.87601 0.00000 -0.00001 0.00001 0.00000 2.87601 R7 2.69381 0.00000 0.00001 0.00000 0.00001 2.69382 R8 2.06116 0.00000 0.00000 0.00001 0.00000 2.06117 R9 2.06394 0.00000 0.00000 0.00000 0.00000 2.06393 R10 2.87498 0.00001 -0.00002 0.00003 0.00001 2.87499 R11 2.05695 0.00000 0.00000 0.00001 0.00001 2.05696 R12 2.85671 0.00000 0.00000 0.00000 0.00000 2.85671 R13 2.76080 0.00000 -0.00001 0.00001 0.00000 2.76080 R14 2.06058 0.00000 -0.00001 0.00001 0.00000 2.06058 R15 2.05738 0.00000 -0.00001 0.00001 0.00000 2.05738 R16 2.05705 0.00000 -0.00001 0.00001 0.00000 2.05706 R17 2.69247 0.00000 0.00000 0.00001 0.00001 2.69248 R18 1.81781 0.00001 -0.00003 0.00003 0.00000 1.81781 R19 2.45645 -0.00003 -0.00004 -0.00002 -0.00006 2.45639 A1 1.89703 0.00000 -0.00001 -0.00001 -0.00002 1.89701 A2 1.89252 0.00000 -0.00001 -0.00001 -0.00002 1.89250 A3 1.92020 0.00000 -0.00001 0.00004 0.00002 1.92022 A4 1.89901 0.00000 0.00000 -0.00001 -0.00001 1.89900 A5 1.92488 0.00000 0.00001 -0.00001 0.00000 1.92489 A6 1.92950 0.00000 0.00001 0.00001 0.00002 1.92952 A7 1.91181 0.00000 0.00002 -0.00002 0.00000 1.91181 A8 1.95406 0.00000 0.00000 0.00001 0.00001 1.95407 A9 1.95145 0.00000 -0.00001 0.00000 0.00000 1.95145 A10 1.92316 0.00000 0.00001 -0.00001 0.00000 1.92316 A11 1.88709 0.00000 -0.00001 0.00000 -0.00002 1.88707 A12 1.83410 0.00000 0.00000 0.00001 0.00001 1.83411 A13 1.90718 0.00000 0.00000 -0.00001 0.00000 1.90717 A14 1.88178 0.00000 0.00001 0.00000 0.00001 1.88179 A15 2.00053 0.00000 -0.00002 0.00001 0.00000 2.00053 A16 1.87753 0.00000 0.00000 -0.00002 -0.00002 1.87751 A17 1.89331 0.00000 0.00002 0.00002 0.00003 1.89334 A18 1.89989 0.00000 -0.00001 -0.00001 -0.00002 1.89987 A19 1.93019 0.00000 0.00002 -0.00001 0.00000 1.93019 A20 2.00641 0.00000 -0.00001 0.00002 0.00001 2.00641 A21 1.88612 0.00000 -0.00001 0.00003 0.00001 1.88613 A22 1.94096 0.00000 -0.00001 -0.00002 -0.00003 1.94094 A23 1.85032 0.00000 0.00000 -0.00001 -0.00001 1.85030 A24 1.84007 0.00000 0.00002 0.00000 0.00002 1.84009 A25 1.93879 0.00000 0.00002 0.00002 0.00005 1.93884 A26 1.91757 0.00000 -0.00001 -0.00002 -0.00004 1.91754 A27 1.92852 0.00000 -0.00002 0.00000 -0.00001 1.92851 A28 1.89344 0.00000 0.00001 0.00000 0.00001 1.89345 A29 1.89761 0.00000 0.00000 0.00000 0.00000 1.89760 A30 1.88675 0.00000 0.00000 0.00000 0.00000 1.88675 A31 1.88725 0.00000 -0.00002 0.00000 -0.00001 1.88724 A32 1.76422 0.00000 0.00001 -0.00004 -0.00003 1.76420 A33 1.95795 0.00000 0.00001 0.00000 0.00000 1.95796 D1 -1.04658 0.00000 -0.00003 0.00000 -0.00003 -1.04661 D2 1.09221 0.00000 -0.00002 -0.00001 -0.00003 1.09219 D3 -3.13810 0.00000 -0.00002 0.00001 -0.00001 -3.13811 D4 -3.13905 0.00000 -0.00002 0.00000 -0.00003 -3.13908 D5 -1.00026 0.00000 0.00000 -0.00002 -0.00002 -1.00028 D6 1.05261 0.00000 -0.00001 0.00001 0.00000 1.05261 D7 1.04322 0.00000 -0.00004 0.00001 -0.00003 1.04319 D8 -3.10117 0.00000 -0.00002 0.00000 -0.00003 -3.10120 D9 -1.04830 0.00000 -0.00003 0.00002 -0.00001 -1.04831 D10 0.98253 0.00000 0.00000 -0.00005 -0.00005 0.98248 D11 -1.05323 0.00000 0.00000 -0.00003 -0.00003 -1.05326 D12 3.11146 0.00000 0.00002 -0.00003 -0.00001 3.11145 D13 3.11484 0.00000 0.00003 -0.00007 -0.00004 3.11480 D14 1.07909 0.00000 0.00002 -0.00005 -0.00003 1.07906 D15 -1.03941 0.00000 0.00004 -0.00005 -0.00001 -1.03942 D16 -1.13932 0.00000 0.00001 -0.00007 -0.00006 -1.13938 D17 3.10811 0.00000 0.00001 -0.00005 -0.00004 3.10807 D18 0.98962 0.00000 0.00003 -0.00005 -0.00002 0.98959 D19 1.13616 0.00000 0.00007 0.00005 0.00011 1.13627 D20 -0.96982 0.00000 0.00006 0.00007 0.00013 -0.96969 D21 -3.02348 0.00000 0.00006 0.00007 0.00013 -3.02335 D22 -1.16263 0.00000 -0.00017 -0.00004 -0.00021 -1.16284 D23 1.05309 0.00000 -0.00018 -0.00006 -0.00024 1.05285 D24 3.10242 0.00000 -0.00016 -0.00004 -0.00020 3.10222 D25 0.97384 0.00000 -0.00017 -0.00003 -0.00019 0.97365 D26 -3.09363 0.00000 -0.00017 -0.00005 -0.00022 -3.09385 D27 -1.04429 0.00000 -0.00016 -0.00002 -0.00019 -1.04448 D28 3.01201 0.00000 -0.00016 -0.00005 -0.00021 3.01180 D29 -1.05546 0.00000 -0.00017 -0.00007 -0.00024 -1.05570 D30 0.99388 0.00000 -0.00016 -0.00004 -0.00020 0.99368 D31 0.91198 0.00000 -0.00025 -0.00026 -0.00050 0.91147 D32 -1.18319 0.00000 -0.00026 -0.00026 -0.00052 -1.18371 D33 3.01962 0.00000 -0.00024 -0.00025 -0.00048 3.01914 D34 3.12219 0.00000 -0.00024 -0.00028 -0.00052 3.12167 D35 1.02703 0.00000 -0.00026 -0.00028 -0.00054 1.02649 D36 -1.05335 0.00000 -0.00023 -0.00027 -0.00050 -1.05385 D37 -1.16325 0.00000 -0.00024 -0.00030 -0.00054 -1.16379 D38 3.02477 0.00000 -0.00025 -0.00030 -0.00055 3.02422 D39 0.94440 0.00000 -0.00023 -0.00029 -0.00052 0.94388 D40 1.25174 0.00000 0.00001 -0.00010 -0.00009 1.25165 D41 -0.81801 0.00000 0.00000 -0.00009 -0.00009 -0.81811 D42 -2.87772 0.00000 0.00000 -0.00007 -0.00007 -2.87779 D43 1.99497 0.00000 0.00002 0.00027 0.00029 1.99526 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-5.228000D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4255 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5214 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5117 -DE/DX = 0.0 ! ! R13 R(10,19) 1.461 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4248 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6918 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4333 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0193 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8053 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2877 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5522 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5386 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9592 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8101 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1892 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1222 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.0864 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2733 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8181 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.6219 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5747 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4788 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8557 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.5915 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.9586 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.0669 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.209 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0153 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.4284 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.0845 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.8689 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.4961 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4859 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7248 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.103 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.1317 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.0826 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1823 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.9644 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.5792 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.7998 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.8544 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.3108 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.3102 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.7722 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.6842 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.0631 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.2945 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.3454 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.2736 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.4672 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.8272 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.5537 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.2783 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 178.0818 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 56.7008 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.0972 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.5665 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.2327 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -66.6136 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 60.3375 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 177.7558 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 55.7969 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -177.252 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -59.8337 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 172.5757 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -60.4732 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 56.9451 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.2524 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -67.7915 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.0117 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 178.8882 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 58.8443 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -60.3524 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.6493 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 173.3068 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.11 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 71.7197 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -46.8687 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -164.8812 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 114.3032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.899587 -1.787185 1.752522 2 6 0 -2.133917 -1.390137 0.764529 3 1 0 -2.025136 -2.189882 0.031820 4 1 0 -3.168159 -1.053852 0.765494 5 6 0 -1.200648 -0.241308 0.431745 6 1 0 -1.317988 0.553432 1.176286 7 6 0 0.252397 -0.689181 0.366107 8 1 0 0.347317 -1.498332 -0.359107 9 1 0 0.522995 -1.090432 1.345213 10 6 0 1.237980 0.408844 -0.004770 11 1 0 1.075466 0.739147 -1.029124 12 6 0 1.275014 1.581441 0.948591 13 1 0 1.418351 1.246919 1.976478 14 1 0 0.338319 2.133511 0.892681 15 1 0 2.084140 2.260667 0.686107 16 8 0 -1.477206 0.310536 -0.853184 17 8 0 -2.775902 0.895285 -0.814436 18 1 0 -2.563359 1.825802 -0.934010 19 8 0 2.583177 -0.160229 0.026623 20 8 0 2.795690 -0.972587 -0.965669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090269 0.000000 3 H 1.771650 1.090086 0.000000 4 H 1.766714 1.087541 1.770690 0.000000 5 C 2.150048 1.517085 2.153291 2.154697 0.000000 6 H 2.479676 2.147730 3.055427 2.485004 1.095318 7 C 2.785462 2.518844 2.747910 3.463048 1.521919 8 H 3.096933 2.725947 2.501918 3.717642 2.145169 9 H 2.553482 2.736092 3.070303 3.736581 2.127529 10 C 4.213662 3.898441 4.171647 4.706043 2.561278 11 H 4.792792 4.248669 4.395287 4.944073 2.876826 12 C 4.698089 4.526032 5.094540 5.169147 3.117442 13 H 4.501628 4.587101 5.239360 5.272201 3.385288 14 H 4.595586 4.306329 5.001872 4.740343 2.867167 15 H 5.778619 5.579115 6.092752 6.211199 4.136957 16 O 3.371727 2.437326 2.708422 2.709427 1.425503 17 O 3.814819 2.851040 3.286039 2.539523 2.307864 18 H 4.551014 3.662202 4.165121 3.398015 2.827581 19 O 5.071577 4.930331 5.035481 5.867058 3.806314 20 O 5.486143 5.241084 5.071208 6.210558 4.296306 6 7 8 9 10 6 H 0.000000 7 C 2.160228 0.000000 8 H 3.056208 1.090721 0.000000 9 H 2.473872 1.092188 1.761236 0.000000 10 C 2.819356 1.521374 2.134515 2.140440 0.000000 11 H 3.259900 2.159683 2.446515 3.047960 1.088491 12 C 2.798626 2.557490 3.472132 2.803880 1.511705 13 H 2.934072 2.775108 3.760117 2.581350 2.158761 14 H 2.306607 2.872673 3.841529 3.260782 2.142262 15 H 3.837890 3.487016 4.270726 3.755191 2.150011 16 O 2.050146 2.340434 2.616295 3.285798 2.846350 17 O 2.491054 3.615910 3.961215 4.414734 4.123521 18 H 2.761019 3.992985 4.455605 4.819218 4.161903 19 O 4.129180 2.414037 2.634081 2.616927 1.460954 20 O 4.882525 2.884837 2.576598 3.243332 2.293063 11 12 13 14 15 11 H 0.000000 12 C 2.158851 0.000000 13 H 3.067417 1.090414 0.000000 14 H 2.486156 1.088717 1.768369 0.000000 15 H 2.504888 1.088546 1.770881 1.762592 0.000000 16 O 2.594379 3.526515 4.155485 3.109247 4.342306 17 O 3.860506 4.470905 5.050208 3.761094 5.266489 18 H 3.798805 4.282173 4.965890 3.442560 4.940965 19 O 2.048578 2.365318 2.671857 3.324257 2.558260 20 O 2.427597 3.535521 3.934400 4.374927 3.699811 16 17 18 19 20 16 O 0.000000 17 O 1.424796 0.000000 18 H 1.866090 0.961944 0.000000 19 O 4.181195 5.526411 5.599462 0.000000 20 O 4.462813 5.878303 6.045775 1.299897 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 -1.877793 -1.851450 1.704353 2 6 0 -2.120739 -1.430391 0.728457 3 1 0 -2.006300 -2.208709 -0.026137 4 1 0 -3.158613 -1.105798 0.742697 5 6 0 -1.201637 -0.262633 0.423268 6 1 0 -1.324527 0.510267 1.189587 7 6 0 0.255963 -0.692345 0.339669 8 1 0 0.356677 -1.480425 -0.407632 9 1 0 0.535182 -1.116961 1.306422 10 6 0 1.227770 0.426245 -0.005187 11 1 0 1.057216 0.782374 -1.019532 12 6 0 1.255975 1.572897 0.979519 13 1 0 1.407417 1.212241 1.997358 14 1 0 0.313018 2.115810 0.942378 15 1 0 2.056424 2.267964 0.732345 16 8 0 -1.489794 0.320738 -0.845079 17 8 0 -2.794680 0.889716 -0.785260 18 1 0 -2.592929 1.825444 -0.880363 19 8 0 2.579285 -0.128448 0.005349 20 8 0 2.796469 -0.911180 -1.009488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6356697 0.8310733 0.7724365 ********************************************************************** 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 -- -19.37091 -19.32183 -19.31955 -19.31944 -10.35847 Alpha occ. eigenvalues -- -10.35542 -10.30225 -10.29617 -10.28131 -1.30611 Alpha occ. eigenvalues -- -1.24612 -1.03354 -0.99231 -0.89156 -0.85130 Alpha occ. eigenvalues -- -0.80719 -0.72540 -0.68875 -0.63876 -0.61717 Alpha occ. eigenvalues -- -0.60833 -0.59993 -0.57666 -0.54802 -0.53373 Alpha occ. eigenvalues -- -0.50941 -0.50149 -0.49654 -0.49242 -0.47545 Alpha occ. eigenvalues -- -0.44778 -0.44648 -0.43123 -0.40198 -0.36708 Alpha occ. eigenvalues -- -0.36603 -0.35739 Alpha virt. eigenvalues -- 0.02426 0.03310 0.03745 0.04247 0.05201 Alpha virt. eigenvalues -- 0.05610 0.05845 0.06126 0.07014 0.07706 Alpha virt. eigenvalues -- 0.08317 0.09573 0.10063 0.10607 0.11230 Alpha virt. eigenvalues -- 0.11557 0.11946 0.12329 0.12896 0.13156 Alpha virt. eigenvalues -- 0.13395 0.14244 0.14447 0.14820 0.15091 Alpha virt. eigenvalues -- 0.15508 0.15712 0.16358 0.16396 0.17462 Alpha virt. eigenvalues -- 0.17564 0.18769 0.19946 0.20205 0.20555 Alpha virt. eigenvalues -- 0.21247 0.21992 0.22340 0.22709 0.23002 Alpha virt. eigenvalues -- 0.23397 0.23931 0.24244 0.25434 0.25587 Alpha virt. eigenvalues -- 0.25867 0.26645 0.26705 0.27532 0.27648 Alpha virt. eigenvalues -- 0.28476 0.28578 0.28764 0.28932 0.30344 Alpha virt. eigenvalues -- 0.30814 0.31262 0.31470 0.31947 0.32784 Alpha virt. eigenvalues -- 0.33557 0.34124 0.34317 0.35054 0.35403 Alpha virt. eigenvalues -- 0.35965 0.36376 0.37312 0.37585 0.38030 Alpha virt. eigenvalues -- 0.38640 0.38865 0.39468 0.39774 0.40323 Alpha virt. eigenvalues -- 0.40861 0.41261 0.41623 0.42417 0.42518 Alpha virt. eigenvalues -- 0.42933 0.43309 0.43546 0.44314 0.44550 Alpha virt. eigenvalues -- 0.45033 0.45326 0.45571 0.46003 0.46991 Alpha virt. eigenvalues -- 0.47172 0.47326 0.47954 0.48889 0.49753 Alpha virt. eigenvalues -- 0.50058 0.51252 0.52103 0.52340 0.52805 Alpha virt. eigenvalues -- 0.53074 0.53533 0.54225 0.54598 0.55146 Alpha virt. eigenvalues -- 0.55884 0.57318 0.57506 0.58198 0.58586 Alpha virt. eigenvalues -- 0.59338 0.60290 0.60578 0.60689 0.61363 Alpha virt. eigenvalues -- 0.61875 0.62434 0.63919 0.64760 0.65120 Alpha virt. eigenvalues -- 0.65935 0.66701 0.67659 0.69195 0.69427 Alpha virt. eigenvalues -- 0.69515 0.71080 0.71880 0.72197 0.73469 Alpha virt. eigenvalues -- 0.73842 0.74218 0.74709 0.75252 0.76001 Alpha virt. eigenvalues -- 0.76334 0.78033 0.78624 0.79361 0.80199 Alpha virt. eigenvalues -- 0.80755 0.81404 0.81634 0.82560 0.82831 Alpha virt. eigenvalues -- 0.83028 0.84190 0.84382 0.84925 0.85331 Alpha virt. eigenvalues -- 0.86606 0.86771 0.87313 0.88069 0.88778 Alpha virt. eigenvalues -- 0.88968 0.89518 0.90624 0.90950 0.91554 Alpha virt. eigenvalues -- 0.92396 0.92766 0.93567 0.94352 0.95114 Alpha virt. eigenvalues -- 0.95423 0.96017 0.96391 0.96984 0.98097 Alpha virt. eigenvalues -- 0.98667 0.99259 0.99701 1.00376 1.00925 Alpha virt. eigenvalues -- 1.01579 1.01897 1.02237 1.02680 1.03689 Alpha virt. eigenvalues -- 1.04610 1.05677 1.05890 1.06261 1.06788 Alpha virt. eigenvalues -- 1.07098 1.07959 1.08435 1.09443 1.10106 Alpha virt. eigenvalues -- 1.10998 1.11974 1.12400 1.13329 1.14169 Alpha virt. eigenvalues -- 1.14811 1.15482 1.16020 1.17275 1.17752 Alpha virt. eigenvalues -- 1.19094 1.19523 1.19657 1.20468 1.21686 Alpha virt. eigenvalues -- 1.21825 1.22187 1.24267 1.24996 1.25967 Alpha virt. eigenvalues -- 1.26989 1.27223 1.28756 1.29449 1.29986 Alpha virt. eigenvalues -- 1.31338 1.31821 1.32405 1.32775 1.33492 Alpha virt. eigenvalues -- 1.34674 1.36211 1.36523 1.37511 1.37623 Alpha virt. eigenvalues -- 1.38891 1.39351 1.40422 1.41006 1.41933 Alpha virt. eigenvalues -- 1.42979 1.44174 1.44876 1.45941 1.46604 Alpha virt. eigenvalues -- 1.47029 1.48283 1.48661 1.49515 1.50860 Alpha virt. eigenvalues -- 1.51285 1.51891 1.52881 1.53143 1.54172 Alpha virt. eigenvalues -- 1.54735 1.55873 1.56816 1.57063 1.57672 Alpha virt. eigenvalues -- 1.58342 1.58810 1.59453 1.60191 1.60999 Alpha virt. eigenvalues -- 1.61246 1.62151 1.63075 1.63603 1.63886 Alpha virt. eigenvalues -- 1.64850 1.65542 1.66480 1.67436 1.68122 Alpha virt. eigenvalues -- 1.69108 1.69434 1.69980 1.71042 1.71854 Alpha virt. eigenvalues -- 1.73249 1.73619 1.74685 1.75499 1.76326 Alpha virt. eigenvalues -- 1.77014 1.77495 1.78610 1.78801 1.80761 Alpha virt. eigenvalues -- 1.81437 1.82504 1.83239 1.84462 1.85879 Alpha virt. eigenvalues -- 1.86766 1.87870 1.88075 1.89117 1.89895 Alpha virt. eigenvalues -- 1.90154 1.91349 1.91726 1.93831 1.94320 Alpha virt. eigenvalues -- 1.96355 1.96402 1.97751 1.98968 1.99780 Alpha virt. eigenvalues -- 2.00016 2.01041 2.03083 2.04250 2.05050 Alpha virt. eigenvalues -- 2.06794 2.08147 2.08452 2.08900 2.10631 Alpha virt. eigenvalues -- 2.11401 2.12338 2.12975 2.13975 2.14011 Alpha virt. eigenvalues -- 2.14315 2.15061 2.16008 2.17655 2.19312 Alpha virt. eigenvalues -- 2.19949 2.20267 2.21333 2.22420 2.24879 Alpha virt. eigenvalues -- 2.25015 2.25962 2.28257 2.28478 2.29669 Alpha virt. eigenvalues -- 2.31203 2.32302 2.33761 2.34809 2.35017 Alpha virt. eigenvalues -- 2.35967 2.37882 2.39728 2.41444 2.42056 Alpha virt. eigenvalues -- 2.42784 2.43298 2.44677 2.45896 2.47966 Alpha virt. eigenvalues -- 2.49179 2.51057 2.52509 2.53797 2.55150 Alpha virt. eigenvalues -- 2.58195 2.59236 2.60563 2.62128 2.63734 Alpha virt. eigenvalues -- 2.65894 2.67739 2.69610 2.70164 2.71463 Alpha virt. eigenvalues -- 2.72489 2.73465 2.75852 2.76531 2.79531 Alpha virt. eigenvalues -- 2.80012 2.81639 2.84263 2.85772 2.88351 Alpha virt. eigenvalues -- 2.89511 2.90315 2.94478 2.97891 2.98748 Alpha virt. eigenvalues -- 2.99396 3.02759 3.03200 3.05510 3.07811 Alpha virt. eigenvalues -- 3.12166 3.13221 3.14181 3.19368 3.19624 Alpha virt. eigenvalues -- 3.21726 3.23115 3.25066 3.26921 3.27679 Alpha virt. eigenvalues -- 3.29712 3.31220 3.31589 3.33669 3.34536 Alpha virt. eigenvalues -- 3.35478 3.37727 3.38630 3.39541 3.42280 Alpha virt. eigenvalues -- 3.44261 3.45301 3.46840 3.47850 3.48922 Alpha virt. eigenvalues -- 3.49618 3.50838 3.52305 3.53638 3.54854 Alpha virt. eigenvalues -- 3.55583 3.55904 3.57998 3.58454 3.60186 Alpha virt. eigenvalues -- 3.63405 3.63742 3.64437 3.66195 3.67395 Alpha virt. eigenvalues -- 3.68288 3.68429 3.70748 3.71352 3.73010 Alpha virt. eigenvalues -- 3.74000 3.75776 3.76883 3.77145 3.78757 Alpha virt. eigenvalues -- 3.81376 3.81890 3.83899 3.85578 3.86040 Alpha virt. eigenvalues -- 3.87497 3.88017 3.89902 3.90930 3.93092 Alpha virt. eigenvalues -- 3.93289 3.95792 3.98033 3.98876 4.00956 Alpha virt. eigenvalues -- 4.02193 4.03196 4.04729 4.05333 4.06206 Alpha virt. eigenvalues -- 4.08614 4.09447 4.10181 4.11013 4.12249 Alpha virt. eigenvalues -- 4.14220 4.15099 4.16636 4.18165 4.18950 Alpha virt. eigenvalues -- 4.19568 4.21223 4.23117 4.24122 4.27544 Alpha virt. eigenvalues -- 4.29899 4.30137 4.32124 4.33365 4.35114 Alpha virt. eigenvalues -- 4.35784 4.37693 4.38377 4.39394 4.41756 Alpha virt. eigenvalues -- 4.42672 4.44771 4.47442 4.49135 4.49689 Alpha virt. eigenvalues -- 4.50061 4.53068 4.54805 4.55760 4.57707 Alpha virt. eigenvalues -- 4.59334 4.59507 4.62262 4.62464 4.63727 Alpha virt. eigenvalues -- 4.65138 4.66510 4.67012 4.68731 4.70594 Alpha virt. eigenvalues -- 4.72088 4.74403 4.75380 4.77559 4.79030 Alpha virt. eigenvalues -- 4.81468 4.83898 4.85184 4.85715 4.86806 Alpha virt. eigenvalues -- 4.91011 4.92365 4.94630 4.96181 4.96835 Alpha virt. eigenvalues -- 4.98104 5.00835 5.01598 5.02440 5.04375 Alpha virt. eigenvalues -- 5.05940 5.07826 5.09956 5.11033 5.13140 Alpha virt. eigenvalues -- 5.13670 5.14475 5.17787 5.19155 5.20223 Alpha virt. eigenvalues -- 5.20891 5.22188 5.24628 5.24810 5.26393 Alpha virt. eigenvalues -- 5.27773 5.29825 5.31199 5.33230 5.34136 Alpha virt. eigenvalues -- 5.37308 5.39506 5.43151 5.44807 5.47213 Alpha virt. eigenvalues -- 5.50154 5.53438 5.54014 5.57120 5.59494 Alpha virt. eigenvalues -- 5.60470 5.65109 5.67578 5.68177 5.71076 Alpha virt. eigenvalues -- 5.76151 5.79500 5.83151 5.84903 5.88231 Alpha virt. eigenvalues -- 5.89887 5.91767 5.94331 5.96218 5.96484 Alpha virt. eigenvalues -- 6.00573 6.00834 6.04509 6.07222 6.10765 Alpha virt. eigenvalues -- 6.15057 6.19528 6.21154 6.24544 6.26818 Alpha virt. eigenvalues -- 6.29780 6.32050 6.32847 6.40619 6.42787 Alpha virt. eigenvalues -- 6.45516 6.47606 6.48279 6.50577 6.53684 Alpha virt. eigenvalues -- 6.56381 6.58885 6.60103 6.61121 6.64595 Alpha virt. eigenvalues -- 6.66056 6.68551 6.69963 6.71788 6.76829 Alpha virt. eigenvalues -- 6.77594 6.79533 6.83568 6.89604 6.91138 Alpha virt. eigenvalues -- 6.93664 6.95211 6.96907 6.98580 7.00382 Alpha virt. eigenvalues -- 7.04257 7.09985 7.11437 7.15040 7.18950 Alpha virt. eigenvalues -- 7.20878 7.25656 7.26520 7.28413 7.34732 Alpha virt. eigenvalues -- 7.38114 7.47254 7.48149 7.60813 7.72568 Alpha virt. eigenvalues -- 7.80639 7.84008 7.96707 8.20697 8.31908 Alpha virt. eigenvalues -- 8.37864 13.46386 14.90322 15.09818 15.54163 Alpha virt. eigenvalues -- 17.38501 17.61263 17.64482 18.11726 19.07005 Beta occ. eigenvalues -- -19.36198 -19.32183 -19.31944 -19.30274 -10.35881 Beta occ. eigenvalues -- -10.35542 -10.30198 -10.29615 -10.28129 -1.27768 Beta occ. eigenvalues -- -1.24611 -1.03322 -0.96781 -0.88340 -0.84149 Beta occ. eigenvalues -- -0.80658 -0.72111 -0.68546 -0.63674 -0.60470 Beta occ. eigenvalues -- -0.60110 -0.58283 -0.56895 -0.53196 -0.50790 Beta occ. eigenvalues -- -0.50692 -0.49770 -0.49390 -0.48707 -0.47504 Beta occ. eigenvalues -- -0.44523 -0.43561 -0.42509 -0.39981 -0.36313 Beta occ. eigenvalues -- -0.34644 Beta virt. eigenvalues -- -0.02907 0.02428 0.03319 0.03742 0.04286 Beta virt. eigenvalues -- 0.05205 0.05677 0.05841 0.06184 0.07059 Beta virt. eigenvalues -- 0.07742 0.08357 0.09599 0.10112 0.10625 Beta virt. eigenvalues -- 0.11239 0.11583 0.11974 0.12347 0.12997 Beta virt. eigenvalues -- 0.13168 0.13447 0.14324 0.14514 0.15054 Beta virt. eigenvalues -- 0.15099 0.15541 0.15765 0.16383 0.16480 Beta virt. eigenvalues -- 0.17527 0.17680 0.18794 0.19988 0.20226 Beta virt. eigenvalues -- 0.20639 0.21523 0.22042 0.22422 0.22829 Beta virt. eigenvalues -- 0.23038 0.23871 0.23966 0.24484 0.25576 Beta virt. eigenvalues -- 0.25638 0.25919 0.26798 0.26817 0.27708 Beta virt. eigenvalues -- 0.27734 0.28510 0.28830 0.28884 0.29073 Beta virt. eigenvalues -- 0.30514 0.30862 0.31334 0.31504 0.32042 Beta virt. eigenvalues -- 0.32848 0.33562 0.34165 0.34341 0.35115 Beta virt. eigenvalues -- 0.35427 0.36013 0.36406 0.37369 0.37634 Beta virt. eigenvalues -- 0.38048 0.38677 0.38866 0.39488 0.39819 Beta virt. eigenvalues -- 0.40385 0.40901 0.41257 0.41642 0.42445 Beta virt. eigenvalues -- 0.42582 0.42937 0.43333 0.43592 0.44330 Beta virt. eigenvalues -- 0.44567 0.45055 0.45360 0.45640 0.46042 Beta virt. eigenvalues -- 0.47018 0.47167 0.47381 0.47960 0.48915 Beta virt. eigenvalues -- 0.49831 0.50076 0.51254 0.52148 0.52354 Beta virt. eigenvalues -- 0.52820 0.53078 0.53545 0.54234 0.54624 Beta virt. eigenvalues -- 0.55167 0.55984 0.57376 0.57565 0.58230 Beta virt. eigenvalues -- 0.58623 0.59354 0.60340 0.60616 0.60735 Beta virt. eigenvalues -- 0.61446 0.61928 0.62518 0.63948 0.64810 Beta virt. eigenvalues -- 0.65183 0.65999 0.66722 0.67700 0.69210 Beta virt. eigenvalues -- 0.69503 0.69584 0.71229 0.71909 0.72299 Beta virt. eigenvalues -- 0.73521 0.73891 0.74285 0.74744 0.75300 Beta virt. eigenvalues -- 0.76048 0.76367 0.78053 0.78651 0.79610 Beta virt. eigenvalues -- 0.80660 0.80828 0.81475 0.81899 0.82625 Beta virt. eigenvalues -- 0.82985 0.83221 0.84316 0.84459 0.84968 Beta virt. eigenvalues -- 0.85392 0.86654 0.86874 0.87378 0.88137 Beta virt. eigenvalues -- 0.88873 0.89001 0.89545 0.90640 0.91024 Beta virt. eigenvalues -- 0.91621 0.92452 0.92788 0.93728 0.94400 Beta virt. eigenvalues -- 0.95144 0.95485 0.96118 0.96458 0.97047 Beta virt. eigenvalues -- 0.98183 0.98737 0.99282 0.99707 1.00586 Beta virt. eigenvalues -- 1.01034 1.01614 1.01956 1.02436 1.02740 Beta virt. eigenvalues -- 1.03734 1.04654 1.05703 1.06093 1.06380 Beta virt. eigenvalues -- 1.06908 1.07123 1.07995 1.08539 1.09475 Beta virt. eigenvalues -- 1.10139 1.11080 1.12025 1.12445 1.13361 Beta virt. eigenvalues -- 1.14255 1.14920 1.15554 1.16067 1.17300 Beta virt. eigenvalues -- 1.17773 1.19131 1.19558 1.19681 1.20516 Beta virt. eigenvalues -- 1.21713 1.21880 1.22209 1.24292 1.25152 Beta virt. eigenvalues -- 1.26012 1.27063 1.27267 1.28770 1.29570 Beta virt. eigenvalues -- 1.30011 1.31376 1.31903 1.32551 1.32827 Beta virt. eigenvalues -- 1.33643 1.34807 1.36243 1.36571 1.37539 Beta virt. eigenvalues -- 1.37676 1.39048 1.39396 1.40449 1.41054 Beta virt. eigenvalues -- 1.42028 1.43146 1.44302 1.45020 1.46013 Beta virt. eigenvalues -- 1.46715 1.47170 1.48331 1.48740 1.49567 Beta virt. eigenvalues -- 1.50943 1.51353 1.51965 1.53125 1.53203 Beta virt. eigenvalues -- 1.54193 1.54819 1.55890 1.56843 1.57116 Beta virt. eigenvalues -- 1.57726 1.58386 1.58847 1.59584 1.60219 Beta virt. eigenvalues -- 1.61056 1.61306 1.62184 1.63126 1.63657 Beta virt. eigenvalues -- 1.63910 1.64952 1.65597 1.66615 1.67500 Beta virt. eigenvalues -- 1.68213 1.69157 1.69478 1.70054 1.71082 Beta virt. eigenvalues -- 1.71901 1.73351 1.73675 1.74753 1.75536 Beta virt. eigenvalues -- 1.76408 1.77042 1.77534 1.78652 1.78883 Beta virt. eigenvalues -- 1.80922 1.81482 1.82550 1.83307 1.84556 Beta virt. eigenvalues -- 1.85923 1.86816 1.87917 1.88207 1.89277 Beta virt. eigenvalues -- 1.89933 1.90221 1.91451 1.91843 1.93978 Beta virt. eigenvalues -- 1.94452 1.96453 1.96645 1.97829 1.99114 Beta virt. eigenvalues -- 1.99920 2.00300 2.01420 2.03478 2.04316 Beta virt. eigenvalues -- 2.05286 2.07001 2.08380 2.08943 2.09210 Beta virt. eigenvalues -- 2.10758 2.12030 2.12776 2.13174 2.14228 Beta virt. eigenvalues -- 2.14504 2.14622 2.15243 2.16353 2.17986 Beta virt. eigenvalues -- 2.19553 2.20186 2.20798 2.21511 2.22743 Beta virt. eigenvalues -- 2.25104 2.25720 2.26379 2.28582 2.28741 Beta virt. eigenvalues -- 2.29875 2.31415 2.32630 2.34129 2.35129 Beta virt. eigenvalues -- 2.35196 2.36301 2.38071 2.40044 2.41645 Beta virt. eigenvalues -- 2.42273 2.42936 2.43418 2.44929 2.46109 Beta virt. eigenvalues -- 2.48172 2.49353 2.51202 2.52605 2.54012 Beta virt. eigenvalues -- 2.55380 2.58327 2.59584 2.60823 2.62309 Beta virt. eigenvalues -- 2.63991 2.66016 2.67913 2.69842 2.70327 Beta virt. eigenvalues -- 2.71947 2.72619 2.73775 2.76178 2.76714 Beta virt. eigenvalues -- 2.79783 2.80249 2.81798 2.84602 2.86014 Beta virt. eigenvalues -- 2.88566 2.89743 2.90406 2.94592 2.98126 Beta virt. eigenvalues -- 2.99009 2.99692 3.03224 3.03292 3.05829 Beta virt. eigenvalues -- 3.08163 3.12215 3.13345 3.14265 3.19424 Beta virt. eigenvalues -- 3.19854 3.21937 3.23156 3.25826 3.27239 Beta virt. eigenvalues -- 3.27932 3.30048 3.31646 3.31738 3.33751 Beta virt. eigenvalues -- 3.34609 3.35641 3.38034 3.38906 3.39666 Beta virt. eigenvalues -- 3.42480 3.44310 3.45347 3.46940 3.47947 Beta virt. eigenvalues -- 3.49119 3.49677 3.50882 3.52447 3.53699 Beta virt. eigenvalues -- 3.54979 3.55639 3.55985 3.58093 3.58548 Beta virt. eigenvalues -- 3.60220 3.63445 3.63761 3.64503 3.66232 Beta virt. eigenvalues -- 3.67436 3.68327 3.68463 3.70822 3.71392 Beta virt. eigenvalues -- 3.73049 3.74062 3.75815 3.76932 3.77163 Beta virt. eigenvalues -- 3.78787 3.81393 3.81919 3.83948 3.85624 Beta virt. eigenvalues -- 3.86086 3.87620 3.88123 3.89971 3.91043 Beta virt. eigenvalues -- 3.93147 3.93369 3.95864 3.98146 3.99004 Beta virt. eigenvalues -- 4.01005 4.02218 4.03283 4.04812 4.05415 Beta virt. eigenvalues -- 4.06282 4.08675 4.09504 4.10240 4.11085 Beta virt. eigenvalues -- 4.12355 4.14271 4.15160 4.16693 4.18325 Beta virt. eigenvalues -- 4.19078 4.19678 4.21296 4.23365 4.24260 Beta virt. eigenvalues -- 4.27684 4.30071 4.30331 4.32169 4.33589 Beta virt. eigenvalues -- 4.35164 4.36061 4.37837 4.38839 4.40366 Beta virt. eigenvalues -- 4.42089 4.43238 4.45019 4.47525 4.49293 Beta virt. eigenvalues -- 4.49899 4.50392 4.53357 4.54895 4.55959 Beta virt. eigenvalues -- 4.57935 4.59467 4.59857 4.62471 4.62709 Beta virt. eigenvalues -- 4.64021 4.65265 4.66928 4.67132 4.68979 Beta virt. eigenvalues -- 4.70917 4.72378 4.74905 4.75806 4.77653 Beta virt. eigenvalues -- 4.79483 4.81565 4.84177 4.85443 4.85882 Beta virt. eigenvalues -- 4.86996 4.91149 4.92443 4.94701 4.96260 Beta virt. eigenvalues -- 4.96967 4.98163 5.00960 5.01681 5.02561 Beta virt. eigenvalues -- 5.04418 5.05983 5.07930 5.10023 5.11183 Beta virt. eigenvalues -- 5.13167 5.13730 5.14534 5.17813 5.19214 Beta virt. eigenvalues -- 5.20252 5.21017 5.22229 5.24642 5.24922 Beta virt. eigenvalues -- 5.26414 5.27811 5.29880 5.31217 5.33270 Beta virt. eigenvalues -- 5.34178 5.37348 5.39598 5.43215 5.44851 Beta virt. eigenvalues -- 5.47283 5.50213 5.53561 5.54074 5.57199 Beta virt. eigenvalues -- 5.59606 5.60563 5.65176 5.67619 5.68447 Beta virt. eigenvalues -- 5.71128 5.76315 5.79653 5.83408 5.85373 Beta virt. eigenvalues -- 5.88840 5.90013 5.91861 5.94885 5.96358 Beta virt. eigenvalues -- 5.97651 6.00965 6.01416 6.05013 6.08054 Beta virt. eigenvalues -- 6.10808 6.15092 6.20626 6.24687 6.27079 Beta virt. eigenvalues -- 6.29023 6.30805 6.32615 6.33057 6.41112 Beta virt. eigenvalues -- 6.42968 6.45643 6.48092 6.49567 6.53262 Beta virt. eigenvalues -- 6.54191 6.56588 6.58990 6.60459 6.63074 Beta virt. eigenvalues -- 6.66012 6.66743 6.69693 6.70224 6.72723 Beta virt. eigenvalues -- 6.77303 6.82652 6.83725 6.84678 6.89737 Beta virt. eigenvalues -- 6.92509 6.93860 6.95406 6.98672 7.00875 Beta virt. eigenvalues -- 7.02986 7.04398 7.10029 7.11579 7.18412 Beta virt. eigenvalues -- 7.20776 7.21250 7.26369 7.27182 7.31104 Beta virt. eigenvalues -- 7.35042 7.39327 7.48160 7.50296 7.60859 Beta virt. eigenvalues -- 7.72575 7.81595 7.84045 7.97942 8.20698 Beta virt. eigenvalues -- 8.32927 8.37867 13.49296 14.90326 15.11218 Beta virt. eigenvalues -- 15.54166 17.38493 17.61285 17.64477 18.11733 Beta virt. eigenvalues -- 19.07019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398575 0.421175 0.009077 -0.019455 -0.016065 0.011629 2 C 0.421175 6.320680 0.377889 0.434990 -0.406991 -0.103348 3 H 0.009077 0.377889 0.391604 -0.013482 -0.016962 0.004327 4 H -0.019455 0.434990 -0.013482 0.403677 -0.029287 -0.036204 5 C -0.016065 -0.406991 -0.016962 -0.029287 5.830128 0.302957 6 H 0.011629 -0.103348 0.004327 -0.036204 0.302957 0.686540 7 C -0.007617 0.068984 -0.002661 -0.001224 -0.160418 -0.040051 8 H -0.006951 -0.036382 -0.019427 -0.003557 -0.007568 0.021101 9 H -0.022773 -0.010446 -0.007579 0.006728 -0.015719 -0.058801 10 C -0.000707 0.005360 0.009565 -0.000839 0.017553 -0.018819 11 H -0.000371 0.008724 0.001563 0.000579 0.000183 -0.014420 12 C -0.001327 -0.011087 0.000072 -0.000618 -0.017126 -0.003585 13 H -0.000379 0.003170 0.000465 0.000057 0.006500 0.002339 14 H 0.000085 -0.003138 -0.000907 0.000044 -0.019912 0.000158 15 H 0.000055 -0.000513 0.000148 -0.000188 -0.002130 0.002698 16 O -0.000185 0.048394 0.005949 0.002820 -0.079397 -0.036706 17 O 0.004990 0.052027 0.004531 -0.027806 -0.156009 0.028137 18 H -0.001186 -0.016695 0.000017 -0.000982 -0.001759 0.033582 19 O 0.000317 -0.000986 -0.000168 -0.000498 -0.003196 0.007350 20 O 0.000812 0.003664 0.000636 0.000155 -0.015930 -0.000469 7 8 9 10 11 12 1 H -0.007617 -0.006951 -0.022773 -0.000707 -0.000371 -0.001327 2 C 0.068984 -0.036382 -0.010446 0.005360 0.008724 -0.011087 3 H -0.002661 -0.019427 -0.007579 0.009565 0.001563 0.000072 4 H -0.001224 -0.003557 0.006728 -0.000839 0.000579 -0.000618 5 C -0.160418 -0.007568 -0.015719 0.017553 0.000183 -0.017126 6 H -0.040051 0.021101 -0.058801 -0.018819 -0.014420 -0.003585 7 C 6.000532 0.419668 0.288660 -0.166387 -0.039469 0.078906 8 H 0.419668 0.563589 -0.059905 -0.070241 -0.042005 0.027734 9 H 0.288660 -0.059905 0.683215 -0.064694 0.018515 -0.042956 10 C -0.166387 -0.070241 -0.064694 5.892871 0.296594 -0.201992 11 H -0.039469 -0.042005 0.018515 0.296594 0.626975 -0.097918 12 C 0.078906 0.027734 -0.042956 -0.201992 -0.097918 6.077632 13 H -0.030574 0.001439 -0.026672 0.012633 0.000323 0.384872 14 H 0.010635 0.004205 0.011961 -0.003112 -0.001567 0.313055 15 H 0.007693 0.002313 -0.008385 -0.053334 -0.047106 0.485910 16 O 0.037500 -0.006917 0.001039 -0.029172 -0.025497 0.011064 17 O -0.014234 -0.007225 0.001826 -0.000868 0.001153 -0.003519 18 H 0.006032 0.000236 0.000142 -0.004552 -0.000841 0.003646 19 O 0.039445 0.009112 -0.017113 -0.056061 -0.080296 0.022524 20 O 0.031383 -0.009732 -0.022849 -0.088361 0.054276 -0.009373 13 14 15 16 17 18 1 H -0.000379 0.000085 0.000055 -0.000185 0.004990 -0.001186 2 C 0.003170 -0.003138 -0.000513 0.048394 0.052027 -0.016695 3 H 0.000465 -0.000907 0.000148 0.005949 0.004531 0.000017 4 H 0.000057 0.000044 -0.000188 0.002820 -0.027806 -0.000982 5 C 0.006500 -0.019912 -0.002130 -0.079397 -0.156009 -0.001759 6 H 0.002339 0.000158 0.002698 -0.036706 0.028137 0.033582 7 C -0.030574 0.010635 0.007693 0.037500 -0.014234 0.006032 8 H 0.001439 0.004205 0.002313 -0.006917 -0.007225 0.000236 9 H -0.026672 0.011961 -0.008385 0.001039 0.001826 0.000142 10 C 0.012633 -0.003112 -0.053334 -0.029172 -0.000868 -0.004552 11 H 0.000323 -0.001567 -0.047106 -0.025497 0.001153 -0.000841 12 C 0.384872 0.313055 0.485910 0.011064 -0.003519 0.003646 13 H 0.416763 -0.036875 -0.000896 -0.002975 -0.000247 -0.000136 14 H -0.036875 0.393033 -0.027245 0.014455 -0.000869 0.000867 15 H -0.000896 -0.027245 0.469804 0.000664 -0.000586 0.000124 16 O -0.002975 0.014455 0.000664 8.690267 -0.172318 0.012858 17 O -0.000247 -0.000869 -0.000586 -0.172318 8.421847 0.193033 18 H -0.000136 0.000867 0.000124 0.012858 0.193033 0.609688 19 O 0.009007 -0.005694 0.031968 0.003997 0.000169 0.000064 20 O -0.003289 -0.000726 -0.005232 -0.001605 -0.000159 0.000021 19 20 1 H 0.000317 0.000812 2 C -0.000986 0.003664 3 H -0.000168 0.000636 4 H -0.000498 0.000155 5 C -0.003196 -0.015930 6 H 0.007350 -0.000469 7 C 0.039445 0.031383 8 H 0.009112 -0.009732 9 H -0.017113 -0.022849 10 C -0.056061 -0.088361 11 H -0.080296 0.054276 12 C 0.022524 -0.009373 13 H 0.009007 -0.003289 14 H -0.005694 -0.000726 15 H 0.031968 -0.005232 16 O 0.003997 -0.001605 17 O 0.000169 -0.000159 18 H 0.000064 0.000021 19 O 8.584664 -0.287766 20 O -0.287766 8.732464 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004420 -0.000710 0.000166 -0.001327 0.006504 0.002466 2 C -0.000710 0.001710 -0.000050 0.001127 -0.002812 0.000615 3 H 0.000166 -0.000050 -0.000421 0.000118 0.001821 -0.000016 4 H -0.001327 0.001127 0.000118 0.000733 -0.004437 -0.000425 5 C 0.006504 -0.002812 0.001821 -0.004437 -0.024106 0.009058 6 H 0.002466 0.000615 -0.000016 -0.000425 0.009058 0.012969 7 C -0.003859 0.007692 0.000669 0.003372 0.023565 -0.007945 8 H -0.003029 -0.002970 -0.001612 0.000782 0.002551 -0.005424 9 H -0.004734 -0.003554 -0.000746 0.000790 -0.009440 -0.007549 10 C 0.000855 -0.000372 -0.000166 -0.000550 -0.003778 0.003504 11 H 0.000208 0.000060 0.000143 -0.000166 -0.003308 0.001079 12 C -0.000722 -0.000141 -0.000032 0.000216 -0.001181 -0.003444 13 H 0.000072 -0.000144 0.000019 -0.000050 -0.000938 -0.000622 14 H -0.000354 -0.000398 -0.000089 0.000150 0.001801 -0.003280 15 H 0.000011 0.000167 -0.000006 0.000019 0.000868 0.000593 16 O 0.000017 0.000139 0.000029 -0.000107 0.000730 -0.000279 17 O -0.000199 0.000364 -0.000023 0.000296 0.001730 -0.000655 18 H -0.000019 -0.000017 -0.000009 0.000020 0.000196 0.000117 19 O -0.000411 -0.000959 -0.000244 0.000087 0.001405 -0.000433 20 O 0.000180 0.001049 0.000222 0.000006 0.001363 0.000240 7 8 9 10 11 12 1 H -0.003859 -0.003029 -0.004734 0.000855 0.000208 -0.000722 2 C 0.007692 -0.002970 -0.003554 -0.000372 0.000060 -0.000141 3 H 0.000669 -0.001612 -0.000746 -0.000166 0.000143 -0.000032 4 H 0.003372 0.000782 0.000790 -0.000550 -0.000166 0.000216 5 C 0.023565 0.002551 -0.009440 -0.003778 -0.003308 -0.001181 6 H -0.007945 -0.005424 -0.007549 0.003504 0.001079 -0.003444 7 C 0.056211 -0.033074 -0.042073 0.015247 0.001920 -0.001471 8 H -0.033074 0.018993 0.019803 0.002418 0.000627 0.000883 9 H -0.042073 0.019803 0.047431 -0.009062 -0.001230 0.001714 10 C 0.015247 0.002418 -0.009062 -0.012252 0.009330 -0.007750 11 H 0.001920 0.000627 -0.001230 0.009330 0.000241 -0.002207 12 C -0.001471 0.000883 0.001714 -0.007750 -0.002207 0.012317 13 H 0.002181 0.000304 0.000363 -0.000092 0.000174 0.000972 14 H -0.007358 0.000988 0.004117 0.006975 0.000282 -0.003423 15 H 0.003903 -0.000439 -0.001965 -0.011040 0.000355 0.003902 16 O 0.000063 -0.000783 -0.000874 0.000325 -0.000214 0.000547 17 O -0.001834 0.000073 0.000146 0.000664 0.000146 -0.000222 18 H -0.000218 0.000004 0.000037 0.000086 0.000048 -0.000080 19 O -0.016530 0.003787 0.025193 -0.030794 -0.003078 0.008304 20 O 0.008526 -0.005286 -0.015173 0.023173 -0.004867 -0.002873 13 14 15 16 17 18 1 H 0.000072 -0.000354 0.000011 0.000017 -0.000199 -0.000019 2 C -0.000144 -0.000398 0.000167 0.000139 0.000364 -0.000017 3 H 0.000019 -0.000089 -0.000006 0.000029 -0.000023 -0.000009 4 H -0.000050 0.000150 0.000019 -0.000107 0.000296 0.000020 5 C -0.000938 0.001801 0.000868 0.000730 0.001730 0.000196 6 H -0.000622 -0.003280 0.000593 -0.000279 -0.000655 0.000117 7 C 0.002181 -0.007358 0.003903 0.000063 -0.001834 -0.000218 8 H 0.000304 0.000988 -0.000439 -0.000783 0.000073 0.000004 9 H 0.000363 0.004117 -0.001965 -0.000874 0.000146 0.000037 10 C -0.000092 0.006975 -0.011040 0.000325 0.000664 0.000086 11 H 0.000174 0.000282 0.000355 -0.000214 0.000146 0.000048 12 C 0.000972 -0.003423 0.003902 0.000547 -0.000222 -0.000080 13 H -0.004815 0.005013 -0.002980 0.000324 0.000022 0.000002 14 H 0.005013 -0.000068 -0.002994 -0.000542 -0.000129 -0.000025 15 H -0.002980 -0.002994 0.006624 0.000179 -0.000022 -0.000015 16 O 0.000324 -0.000542 0.000179 0.000179 0.000307 -0.000083 17 O 0.000022 -0.000129 -0.000022 0.000307 -0.000500 -0.000034 18 H 0.000002 -0.000025 -0.000015 -0.000083 -0.000034 0.000032 19 O -0.000817 -0.001182 0.003563 -0.000255 -0.000059 -0.000017 20 O 0.000035 0.000204 -0.000209 0.000039 0.000013 0.000003 19 20 1 H -0.000411 0.000180 2 C -0.000959 0.001049 3 H -0.000244 0.000222 4 H 0.000087 0.000006 5 C 0.001405 0.001363 6 H -0.000433 0.000240 7 C -0.016530 0.008526 8 H 0.003787 -0.005286 9 H 0.025193 -0.015173 10 C -0.030794 0.023173 11 H -0.003078 -0.004867 12 C 0.008304 -0.002873 13 H -0.000817 0.000035 14 H -0.001182 0.000204 15 H 0.003563 -0.000209 16 O -0.000255 0.000039 17 O -0.000059 0.000013 18 H -0.000017 0.000003 19 O 0.465140 -0.164144 20 O -0.164144 0.864598 Mulliken charges and spin densities: 1 2 1 H 0.230301 -0.000466 2 C -1.155471 0.000796 3 H 0.255343 -0.000227 4 H 0.285089 0.000657 5 C 0.791148 0.001592 6 H 0.211583 0.000570 7 C -0.526803 0.008990 8 H 0.220514 -0.001405 9 H 0.345805 0.003192 10 C 0.524564 -0.013281 11 H 0.340607 -0.000458 12 C -1.015913 0.005308 13 H 0.264474 -0.000979 14 H 0.351546 -0.000313 15 H 0.144235 0.000515 16 O -0.474234 -0.000258 17 O -0.323872 0.000084 18 H 0.165840 0.000027 19 O -0.256838 0.288555 20 O -0.377919 0.707100 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.384737 0.000760 5 C 1.002731 0.002162 7 C 0.039516 0.010777 10 C 0.865171 -0.013739 12 C -0.255658 0.004531 16 O -0.474234 -0.000258 17 O -0.158032 0.000111 19 O -0.256838 0.288555 20 O -0.377919 0.707100 Electronic spatial extent (au): = 1560.7388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7868 Y= 2.1709 Z= 2.2203 Tot= 3.5827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8765 YY= -48.8199 ZZ= -55.6283 XY= 1.4588 XZ= 0.4588 YZ= -2.3955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1016 YY= 7.9550 ZZ= 1.1466 XY= 1.4588 XZ= 0.4588 YZ= -2.3955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8996 YYY= 13.7585 ZZZ= -4.7501 XYY= -11.2230 XXY= 18.0627 XXZ= 7.0703 XZZ= 1.6335 YZZ= 2.2825 YYZ= -6.7093 XYZ= 0.6182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1394.8488 YYYY= -368.6501 ZZZZ= -244.5868 XXXY= -6.4888 XXXZ= 10.3131 YYYX= -44.4596 YYYZ= -9.6256 ZZZX= 3.9792 ZZZY= -6.7377 XXYY= -249.4008 XXZZ= -264.9369 YYZZ= -101.8213 XXYZ= -17.5382 YYXZ= 15.8121 ZZXY= -6.8093 N-N= 4.931094995173D+02 E-N=-2.153067926295D+03 KE= 4.950164181001D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.07009 -0.02501 -0.02338 2 C(13) 0.00100 1.11959 0.39950 0.37346 3 H(1) -0.00001 -0.03619 -0.01291 -0.01207 4 H(1) 0.00009 0.39020 0.13923 0.13016 5 C(13) -0.00031 -0.34469 -0.12299 -0.11498 6 H(1) 0.00018 0.80446 0.28705 0.26834 7 C(13) 0.00494 5.55888 1.98355 1.85424 8 H(1) -0.00018 -0.81175 -0.28965 -0.27077 9 H(1) -0.00019 -0.86258 -0.30779 -0.28773 10 C(13) -0.01033 -11.61641 -4.14502 -3.87482 11 H(1) 0.00302 13.51864 4.82379 4.50933 12 C(13) 0.00031 0.34681 0.12375 0.11568 13 H(1) -0.00011 -0.51275 -0.18296 -0.17103 14 H(1) -0.00034 -1.50388 -0.53662 -0.50164 15 H(1) -0.00010 -0.45212 -0.16133 -0.15081 16 O(17) 0.00040 -0.24485 -0.08737 -0.08167 17 O(17) -0.00007 0.04123 0.01471 0.01375 18 H(1) 0.00000 -0.01438 -0.00513 -0.00480 19 O(17) 0.04015 -24.33859 -8.68461 -8.11848 20 O(17) 0.03940 -23.88453 -8.52259 -7.96702 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001199 -0.000838 -0.000362 2 Atom 0.002359 -0.000979 -0.001380 3 Atom 0.001864 -0.000720 -0.001144 4 Atom 0.001295 -0.000659 -0.000636 5 Atom 0.004339 -0.002385 -0.001953 6 Atom 0.002120 -0.001212 -0.000908 7 Atom 0.011654 0.003171 -0.014825 8 Atom 0.012747 -0.005960 -0.006786 9 Atom 0.003104 -0.004258 0.001153 10 Atom 0.012207 -0.002771 -0.009435 11 Atom 0.007821 0.000548 -0.008370 12 Atom -0.000981 0.001279 -0.000299 13 Atom -0.002103 -0.000492 0.002595 14 Atom 0.000389 0.001027 -0.001417 15 Atom -0.004090 0.006803 -0.002714 16 Atom 0.002805 -0.001204 -0.001601 17 Atom 0.001807 -0.000802 -0.001006 18 Atom 0.001042 -0.000321 -0.000721 19 Atom -0.522257 0.690144 -0.167887 20 Atom -0.985141 1.266826 -0.281685 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000642 -0.001153 -0.000394 2 Atom 0.001401 -0.001242 -0.000430 3 Atom 0.001066 -0.000367 0.000008 4 Atom 0.000106 -0.000426 -0.000045 5 Atom 0.000126 -0.001218 0.000262 6 Atom -0.001169 -0.001654 0.000528 7 Atom 0.016526 -0.002796 0.002999 8 Atom 0.005479 -0.003262 0.001064 9 Atom 0.002580 -0.007064 -0.002943 10 Atom -0.009657 -0.004273 0.004567 11 Atom -0.013513 0.004553 -0.001851 12 Atom -0.006035 -0.005256 0.005469 13 Atom -0.002540 -0.003646 0.004685 14 Atom -0.003159 -0.001668 0.001708 15 Atom -0.002742 -0.001286 0.004912 16 Atom -0.001120 0.000302 -0.000213 17 Atom -0.000758 -0.000124 0.000034 18 Atom -0.000819 0.000096 -0.000053 19 Atom 0.605428 -0.422093 -1.032747 20 Atom 1.189579 -0.779484 -1.865790 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.566 -0.202 -0.189 0.0201 0.8562 0.5163 1 H(1) Bbb -0.0009 -0.506 -0.181 -0.169 0.5229 -0.4491 0.7245 Bcc 0.0020 1.072 0.383 0.358 0.8521 0.2554 -0.4568 Baa -0.0018 -0.235 -0.084 -0.079 0.2819 0.0225 0.9592 2 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 -0.3207 0.9444 0.0721 Bcc 0.0032 0.435 0.155 0.145 0.9043 0.3279 -0.2735 Baa -0.0013 -0.681 -0.243 -0.227 0.2762 -0.5406 0.7947 3 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 -0.2105 0.7727 0.5988 Bcc 0.0023 1.217 0.434 0.406 0.9378 0.3326 -0.0996 Baa -0.0007 -0.391 -0.140 -0.130 0.1799 0.3089 0.9339 4 H(1) Bbb -0.0007 -0.351 -0.125 -0.117 -0.1152 0.9495 -0.2919 Bcc 0.0014 0.742 0.265 0.247 0.9769 0.0551 -0.2064 Baa -0.0026 -0.347 -0.124 -0.116 -0.1137 0.8196 -0.5616 5 C(13) Bbb -0.0020 -0.266 -0.095 -0.089 0.1441 0.5729 0.8069 Bcc 0.0046 0.613 0.219 0.204 0.9830 0.0109 -0.1832 Baa -0.0016 -0.874 -0.312 -0.292 0.3400 -0.2050 0.9178 6 H(1) Bbb -0.0016 -0.843 -0.301 -0.281 0.3347 0.9384 0.0857 Bcc 0.0032 1.718 0.613 0.573 0.8789 -0.2780 -0.3877 Baa -0.0171 -2.291 -0.818 -0.764 0.3015 -0.3759 0.8762 7 C(13) Bbb -0.0074 -0.994 -0.355 -0.331 -0.5327 0.6958 0.4818 Bcc 0.0245 3.285 1.172 1.096 0.7908 0.6120 -0.0096 Baa -0.0092 -4.898 -1.748 -1.634 -0.2718 0.6857 -0.6752 8 H(1) Bbb -0.0054 -2.903 -1.036 -0.968 -0.0760 0.6842 0.7254 Bcc 0.0146 7.801 2.784 2.602 0.9593 0.2485 -0.1339 Baa -0.0057 -3.027 -1.080 -1.010 0.2447 0.7724 0.5861 9 H(1) Bbb -0.0046 -2.466 -0.880 -0.823 0.6465 -0.5805 0.4950 Bcc 0.0103 5.493 1.960 1.832 0.7226 0.2578 -0.6414 Baa -0.0118 -1.581 -0.564 -0.527 -0.0399 -0.4856 0.8733 10 C(13) Bbb -0.0064 -0.860 -0.307 -0.287 0.4911 0.7516 0.4404 Bcc 0.0182 2.440 0.871 0.814 0.8702 -0.4464 -0.2084 Baa -0.0108 -5.772 -2.060 -1.925 -0.5572 -0.5630 0.6104 11 H(1) Bbb -0.0082 -4.365 -1.558 -1.456 0.2658 0.5754 0.7735 Bcc 0.0190 10.138 3.617 3.382 0.7867 -0.5932 0.1710 Baa -0.0062 -0.834 -0.298 -0.278 0.8367 0.4037 0.3701 12 C(13) Bbb -0.0050 -0.676 -0.241 -0.225 -0.0125 -0.6615 0.7499 Bcc 0.0113 1.510 0.539 0.504 -0.5475 0.6321 0.5484 Baa -0.0041 -2.183 -0.779 -0.728 0.8654 -0.0394 0.4995 13 H(1) Bbb -0.0039 -2.058 -0.734 -0.686 0.2960 0.8446 -0.4461 Bcc 0.0079 4.241 1.513 1.415 -0.4043 0.5339 0.7426 Baa -0.0025 -1.339 -0.478 -0.447 0.7695 0.4894 0.4103 14 H(1) Bbb -0.0023 -1.222 -0.436 -0.408 -0.1075 -0.5340 0.8386 Bcc 0.0048 2.561 0.914 0.854 -0.6295 0.6894 0.3584 Baa -0.0049 -2.609 -0.931 -0.870 0.6385 -0.1660 0.7515 15 H(1) Bbb -0.0047 -2.489 -0.888 -0.830 0.7385 0.4069 -0.5376 Bcc 0.0096 5.098 1.819 1.701 -0.2166 0.8983 0.3823 Baa -0.0017 0.123 0.044 0.041 0.0725 0.5213 0.8503 16 O(17) Bbb -0.0014 0.102 0.037 0.034 0.2536 0.8148 -0.5213 Bcc 0.0031 -0.226 -0.081 -0.075 0.9646 -0.2534 0.0732 Baa -0.0010 0.073 0.026 0.024 0.0004 -0.1595 0.9872 17 O(17) Bbb -0.0010 0.073 0.026 0.024 0.2633 0.9524 0.1537 Bcc 0.0020 -0.146 -0.052 -0.049 0.9647 -0.2599 -0.0424 Baa -0.0007 -0.389 -0.139 -0.130 0.0776 0.2796 0.9570 18 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 0.4200 0.8614 -0.2857 Bcc 0.0014 0.763 0.272 0.255 0.9042 -0.4241 0.0505 Baa -0.8596 62.198 22.194 20.747 0.1569 0.5045 0.8490 19 O(17) Bbb -0.7726 55.906 19.948 18.648 0.9329 -0.3578 0.0402 Bcc 1.6322 -118.103 -42.142 -39.395 0.3240 0.7858 -0.5268 Baa -1.5308 110.769 39.525 36.949 -0.2603 0.6099 0.7485 20 O(17) Bbb -1.4871 107.603 38.395 35.892 0.9056 -0.1146 0.4083 Bcc 3.0179 -218.372 -77.921 -72.841 0.3348 0.7842 -0.5225 --------------------------------------------------------------------------------- 1\1\GINC-NODE351\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.899587 461,-1.7871851561,1.7525219277\C,-2.1339171186,-1.3901374557,0.7645294 456\H,-2.0251358919,-2.1898818839,0.0318198392\H,-3.1681594453,-1.0538 519492,0.7654935751\C,-1.2006478566,-0.2413081468,0.4317447425\H,-1.31 79877302,0.5534318352,1.1762861941\C,0.2523972129,-0.689180863,0.36610 66966\H,0.347316587,-1.4983324195,-0.3591073744\H,0.5229951113,-1.0904 320551,1.345212604\C,1.2379795437,0.408843517,-0.0047699743\H,1.075466 3432,0.7391467407,-1.0291241159\C,1.2750139767,1.5814407057,0.94859128 51\H,1.4183507691,1.2469185547,1.9764782219\H,0.33831935,2.1335108452, 0.8926813249\H,2.0841400671,2.2606669242,0.6861068326\O,-1.4772063857, 0.3105357927,-0.8531842661\O,-2.7759019333,0.895284657,-0.8144358449\H ,-2.5633590101,1.8258024708,-0.9340099484\O,2.5831771952,-0.1602287531 ,0.0266231707\O,2.7956896766,-0.9725873607,-0.9656693359\\Version=EM64 L-G09RevD.01\State=2-A\HF=-497.8653936\S2=0.754611\S2-1=0.\S2A=0.75001 4\RMSD=9.477e-09\RMSF=6.885e-06\Dipole=-0.696915,0.8852248,0.8470336\Q uadrupole=-6.743535,5.7882496,0.9552855,1.2401476,0.257253,-1.9137898\ PG=C01 [X(C5H11O4)]\\@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 1 days 22 hours 51 minutes 16.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:14:32 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-r027.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.899587461,-1.7871851561,1.7525219277 C,0,-2.1339171186,-1.3901374557,0.7645294456 H,0,-2.0251358919,-2.1898818839,0.0318198392 H,0,-3.1681594453,-1.0538519492,0.7654935751 C,0,-1.2006478566,-0.2413081468,0.4317447425 H,0,-1.3179877302,0.5534318352,1.1762861941 C,0,0.2523972129,-0.689180863,0.3661066966 H,0,0.347316587,-1.4983324195,-0.3591073744 H,0,0.5229951113,-1.0904320551,1.345212604 C,0,1.2379795437,0.408843517,-0.0047699743 H,0,1.0754663432,0.7391467407,-1.0291241159 C,0,1.2750139767,1.5814407057,0.9485912851 H,0,1.4183507691,1.2469185547,1.9764782219 H,0,0.33831935,2.1335108452,0.8926813249 H,0,2.0841400671,2.2606669242,0.6861068326 O,0,-1.4772063857,0.3105357927,-0.8531842661 O,0,-2.7759019333,0.895284657,-0.8144358449 H,0,-2.5633590101,1.8258024708,-0.9340099484 O,0,2.5831771952,-0.1602287531,0.0266231707 O,0,2.7956896766,-0.9725873607,-0.9656693359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5171 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0953 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4255 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5214 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5117 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.461 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4248 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2999 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6918 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4333 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0193 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8053 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.2877 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5522 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.5386 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.9592 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.8101 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.1892 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1222 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.0864 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.2733 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.8181 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.6219 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5747 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.4788 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.8557 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.5915 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 114.9586 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.0669 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.209 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.0153 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.4284 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 111.0845 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.8689 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.4961 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.4859 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7248 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.103 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.1317 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.0826 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1823 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.9644 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.5792 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.7998 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.8544 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.3108 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 60.3102 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.7722 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.6842 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -60.0631 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 56.2945 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -60.3454 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 178.2736 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 178.4672 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.8272 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -59.5537 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -65.2783 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 178.0818 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 56.7008 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 65.0972 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -55.5665 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -173.2327 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -66.6136 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 60.3375 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 177.7558 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 55.7969 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -177.252 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -59.8337 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 172.5757 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -60.4732 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 56.9451 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 52.2524 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -67.7915 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 173.0117 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 178.8882 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 58.8443 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -60.3524 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -66.6493 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 173.3068 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 54.11 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 71.7197 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -46.8687 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -164.8812 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 114.3032 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 -1.899587 -1.787185 1.752522 2 6 0 -2.133917 -1.390137 0.764529 3 1 0 -2.025136 -2.189882 0.031820 4 1 0 -3.168159 -1.053852 0.765494 5 6 0 -1.200648 -0.241308 0.431745 6 1 0 -1.317988 0.553432 1.176286 7 6 0 0.252397 -0.689181 0.366107 8 1 0 0.347317 -1.498332 -0.359107 9 1 0 0.522995 -1.090432 1.345213 10 6 0 1.237980 0.408844 -0.004770 11 1 0 1.075466 0.739147 -1.029124 12 6 0 1.275014 1.581441 0.948591 13 1 0 1.418351 1.246919 1.976478 14 1 0 0.338319 2.133511 0.892681 15 1 0 2.084140 2.260667 0.686107 16 8 0 -1.477206 0.310536 -0.853184 17 8 0 -2.775902 0.895285 -0.814436 18 1 0 -2.563359 1.825802 -0.934010 19 8 0 2.583177 -0.160229 0.026623 20 8 0 2.795690 -0.972587 -0.965669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090269 0.000000 3 H 1.771650 1.090086 0.000000 4 H 1.766714 1.087541 1.770690 0.000000 5 C 2.150048 1.517085 2.153291 2.154697 0.000000 6 H 2.479676 2.147730 3.055427 2.485004 1.095318 7 C 2.785462 2.518844 2.747910 3.463048 1.521919 8 H 3.096933 2.725947 2.501918 3.717642 2.145169 9 H 2.553482 2.736092 3.070303 3.736581 2.127529 10 C 4.213662 3.898441 4.171647 4.706043 2.561278 11 H 4.792792 4.248669 4.395287 4.944073 2.876826 12 C 4.698089 4.526032 5.094540 5.169147 3.117442 13 H 4.501628 4.587101 5.239360 5.272201 3.385288 14 H 4.595586 4.306329 5.001872 4.740343 2.867167 15 H 5.778619 5.579115 6.092752 6.211199 4.136957 16 O 3.371727 2.437326 2.708422 2.709427 1.425503 17 O 3.814819 2.851040 3.286039 2.539523 2.307864 18 H 4.551014 3.662202 4.165121 3.398015 2.827581 19 O 5.071577 4.930331 5.035481 5.867058 3.806314 20 O 5.486143 5.241084 5.071208 6.210558 4.296306 6 7 8 9 10 6 H 0.000000 7 C 2.160228 0.000000 8 H 3.056208 1.090721 0.000000 9 H 2.473872 1.092188 1.761236 0.000000 10 C 2.819356 1.521374 2.134515 2.140440 0.000000 11 H 3.259900 2.159683 2.446515 3.047960 1.088491 12 C 2.798626 2.557490 3.472132 2.803880 1.511705 13 H 2.934072 2.775108 3.760117 2.581350 2.158761 14 H 2.306607 2.872673 3.841529 3.260782 2.142262 15 H 3.837890 3.487016 4.270726 3.755191 2.150011 16 O 2.050146 2.340434 2.616295 3.285798 2.846350 17 O 2.491054 3.615910 3.961215 4.414734 4.123521 18 H 2.761019 3.992985 4.455605 4.819218 4.161903 19 O 4.129180 2.414037 2.634081 2.616927 1.460954 20 O 4.882525 2.884837 2.576598 3.243332 2.293063 11 12 13 14 15 11 H 0.000000 12 C 2.158851 0.000000 13 H 3.067417 1.090414 0.000000 14 H 2.486156 1.088717 1.768369 0.000000 15 H 2.504888 1.088546 1.770881 1.762592 0.000000 16 O 2.594379 3.526515 4.155485 3.109247 4.342306 17 O 3.860506 4.470905 5.050208 3.761094 5.266489 18 H 3.798805 4.282173 4.965890 3.442560 4.940965 19 O 2.048578 2.365318 2.671857 3.324257 2.558260 20 O 2.427597 3.535521 3.934400 4.374927 3.699811 16 17 18 19 20 16 O 0.000000 17 O 1.424796 0.000000 18 H 1.866090 0.961944 0.000000 19 O 4.181195 5.526411 5.599462 0.000000 20 O 4.462813 5.878303 6.045775 1.299897 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 -1.877793 -1.851450 1.704353 2 6 0 -2.120739 -1.430391 0.728457 3 1 0 -2.006300 -2.208709 -0.026137 4 1 0 -3.158613 -1.105798 0.742697 5 6 0 -1.201637 -0.262633 0.423268 6 1 0 -1.324527 0.510267 1.189587 7 6 0 0.255963 -0.692345 0.339669 8 1 0 0.356677 -1.480425 -0.407632 9 1 0 0.535182 -1.116961 1.306422 10 6 0 1.227770 0.426245 -0.005187 11 1 0 1.057216 0.782374 -1.019532 12 6 0 1.255975 1.572897 0.979519 13 1 0 1.407417 1.212241 1.997358 14 1 0 0.313018 2.115810 0.942378 15 1 0 2.056424 2.267964 0.732345 16 8 0 -1.489794 0.320738 -0.845079 17 8 0 -2.794680 0.889716 -0.785260 18 1 0 -2.592929 1.825444 -0.880363 19 8 0 2.579285 -0.128448 0.005349 20 8 0 2.796469 -0.911180 -1.009488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6356697 0.8310733 0.7724365 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.1213438359 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.1094995173 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r027.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) = -497.865393582 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 0.70868601D+02 **** Warning!!: The largest beta MO coefficient is 0.75449359D+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= 6.14D+01 9.38D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.18D+00 3.22D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.78D-01 8.50D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-02 9.71D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-04 1.15D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-06 1.37D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.88D-08 1.08D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-10 8.27D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-12 8.02D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.65D-14 8.31D-09. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.05D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 83.80 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 -- -19.37091 -19.32183 -19.31955 -19.31944 -10.35847 Alpha occ. eigenvalues -- -10.35542 -10.30224 -10.29617 -10.28131 -1.30611 Alpha occ. eigenvalues -- -1.24612 -1.03354 -0.99231 -0.89156 -0.85130 Alpha occ. eigenvalues -- -0.80719 -0.72540 -0.68875 -0.63876 -0.61717 Alpha occ. eigenvalues -- -0.60833 -0.59993 -0.57666 -0.54802 -0.53373 Alpha occ. eigenvalues -- -0.50941 -0.50149 -0.49654 -0.49242 -0.47545 Alpha occ. eigenvalues -- -0.44778 -0.44648 -0.43123 -0.40198 -0.36708 Alpha occ. eigenvalues -- -0.36603 -0.35739 Alpha virt. eigenvalues -- 0.02426 0.03310 0.03745 0.04247 0.05201 Alpha virt. eigenvalues -- 0.05610 0.05845 0.06126 0.07014 0.07706 Alpha virt. eigenvalues -- 0.08317 0.09573 0.10063 0.10607 0.11230 Alpha virt. eigenvalues -- 0.11557 0.11946 0.12329 0.12896 0.13156 Alpha virt. eigenvalues -- 0.13395 0.14244 0.14447 0.14820 0.15091 Alpha virt. eigenvalues -- 0.15508 0.15712 0.16358 0.16396 0.17462 Alpha virt. eigenvalues -- 0.17564 0.18769 0.19946 0.20205 0.20555 Alpha virt. eigenvalues -- 0.21247 0.21992 0.22340 0.22709 0.23002 Alpha virt. eigenvalues -- 0.23397 0.23931 0.24244 0.25434 0.25587 Alpha virt. eigenvalues -- 0.25867 0.26645 0.26705 0.27532 0.27648 Alpha virt. eigenvalues -- 0.28476 0.28578 0.28764 0.28932 0.30344 Alpha virt. eigenvalues -- 0.30814 0.31262 0.31470 0.31947 0.32784 Alpha virt. eigenvalues -- 0.33557 0.34124 0.34317 0.35054 0.35403 Alpha virt. eigenvalues -- 0.35965 0.36376 0.37312 0.37585 0.38030 Alpha virt. eigenvalues -- 0.38640 0.38865 0.39468 0.39774 0.40323 Alpha virt. eigenvalues -- 0.40861 0.41261 0.41623 0.42417 0.42518 Alpha virt. eigenvalues -- 0.42933 0.43309 0.43546 0.44314 0.44550 Alpha virt. eigenvalues -- 0.45033 0.45326 0.45571 0.46003 0.46991 Alpha virt. eigenvalues -- 0.47172 0.47326 0.47954 0.48889 0.49753 Alpha virt. eigenvalues -- 0.50058 0.51252 0.52103 0.52340 0.52805 Alpha virt. eigenvalues -- 0.53074 0.53533 0.54225 0.54598 0.55146 Alpha virt. eigenvalues -- 0.55884 0.57318 0.57506 0.58198 0.58586 Alpha virt. eigenvalues -- 0.59338 0.60290 0.60578 0.60689 0.61363 Alpha virt. eigenvalues -- 0.61875 0.62434 0.63919 0.64760 0.65120 Alpha virt. eigenvalues -- 0.65935 0.66701 0.67659 0.69195 0.69427 Alpha virt. eigenvalues -- 0.69515 0.71080 0.71880 0.72197 0.73469 Alpha virt. eigenvalues -- 0.73842 0.74218 0.74709 0.75252 0.76001 Alpha virt. eigenvalues -- 0.76334 0.78033 0.78624 0.79361 0.80199 Alpha virt. eigenvalues -- 0.80755 0.81404 0.81634 0.82560 0.82831 Alpha virt. eigenvalues -- 0.83028 0.84190 0.84382 0.84925 0.85331 Alpha virt. eigenvalues -- 0.86606 0.86771 0.87313 0.88069 0.88778 Alpha virt. eigenvalues -- 0.88968 0.89518 0.90624 0.90950 0.91554 Alpha virt. eigenvalues -- 0.92396 0.92766 0.93567 0.94352 0.95114 Alpha virt. eigenvalues -- 0.95423 0.96017 0.96391 0.96984 0.98097 Alpha virt. eigenvalues -- 0.98667 0.99259 0.99701 1.00376 1.00925 Alpha virt. eigenvalues -- 1.01579 1.01897 1.02237 1.02680 1.03689 Alpha virt. eigenvalues -- 1.04610 1.05677 1.05890 1.06261 1.06788 Alpha virt. eigenvalues -- 1.07098 1.07959 1.08435 1.09443 1.10106 Alpha virt. eigenvalues -- 1.10998 1.11974 1.12400 1.13329 1.14169 Alpha virt. eigenvalues -- 1.14811 1.15482 1.16020 1.17275 1.17752 Alpha virt. eigenvalues -- 1.19094 1.19523 1.19657 1.20468 1.21686 Alpha virt. eigenvalues -- 1.21825 1.22187 1.24267 1.24996 1.25967 Alpha virt. eigenvalues -- 1.26989 1.27223 1.28756 1.29449 1.29986 Alpha virt. eigenvalues -- 1.31338 1.31821 1.32405 1.32775 1.33492 Alpha virt. eigenvalues -- 1.34674 1.36211 1.36523 1.37511 1.37623 Alpha virt. eigenvalues -- 1.38891 1.39351 1.40422 1.41006 1.41933 Alpha virt. eigenvalues -- 1.42979 1.44174 1.44876 1.45941 1.46604 Alpha virt. eigenvalues -- 1.47029 1.48283 1.48661 1.49515 1.50860 Alpha virt. eigenvalues -- 1.51285 1.51891 1.52881 1.53143 1.54172 Alpha virt. eigenvalues -- 1.54735 1.55873 1.56816 1.57063 1.57672 Alpha virt. eigenvalues -- 1.58342 1.58810 1.59453 1.60191 1.60999 Alpha virt. eigenvalues -- 1.61246 1.62151 1.63075 1.63603 1.63886 Alpha virt. eigenvalues -- 1.64850 1.65542 1.66480 1.67436 1.68122 Alpha virt. eigenvalues -- 1.69108 1.69434 1.69980 1.71042 1.71854 Alpha virt. eigenvalues -- 1.73249 1.73619 1.74685 1.75499 1.76326 Alpha virt. eigenvalues -- 1.77014 1.77495 1.78610 1.78801 1.80761 Alpha virt. eigenvalues -- 1.81437 1.82504 1.83239 1.84462 1.85879 Alpha virt. eigenvalues -- 1.86766 1.87870 1.88075 1.89117 1.89895 Alpha virt. eigenvalues -- 1.90154 1.91349 1.91726 1.93831 1.94320 Alpha virt. eigenvalues -- 1.96355 1.96402 1.97751 1.98968 1.99780 Alpha virt. eigenvalues -- 2.00016 2.01041 2.03083 2.04250 2.05050 Alpha virt. eigenvalues -- 2.06794 2.08147 2.08452 2.08900 2.10631 Alpha virt. eigenvalues -- 2.11401 2.12338 2.12975 2.13975 2.14011 Alpha virt. eigenvalues -- 2.14315 2.15061 2.16008 2.17655 2.19312 Alpha virt. eigenvalues -- 2.19949 2.20267 2.21333 2.22420 2.24879 Alpha virt. eigenvalues -- 2.25015 2.25962 2.28257 2.28478 2.29669 Alpha virt. eigenvalues -- 2.31203 2.32302 2.33761 2.34809 2.35017 Alpha virt. eigenvalues -- 2.35967 2.37882 2.39728 2.41444 2.42056 Alpha virt. eigenvalues -- 2.42784 2.43298 2.44677 2.45896 2.47966 Alpha virt. eigenvalues -- 2.49179 2.51057 2.52509 2.53797 2.55150 Alpha virt. eigenvalues -- 2.58195 2.59236 2.60563 2.62128 2.63734 Alpha virt. eigenvalues -- 2.65894 2.67739 2.69610 2.70164 2.71463 Alpha virt. eigenvalues -- 2.72489 2.73465 2.75852 2.76531 2.79531 Alpha virt. eigenvalues -- 2.80012 2.81639 2.84263 2.85772 2.88351 Alpha virt. eigenvalues -- 2.89511 2.90315 2.94478 2.97891 2.98748 Alpha virt. eigenvalues -- 2.99396 3.02759 3.03200 3.05510 3.07811 Alpha virt. eigenvalues -- 3.12166 3.13221 3.14181 3.19368 3.19624 Alpha virt. eigenvalues -- 3.21726 3.23115 3.25066 3.26921 3.27679 Alpha virt. eigenvalues -- 3.29712 3.31220 3.31589 3.33669 3.34536 Alpha virt. eigenvalues -- 3.35478 3.37727 3.38630 3.39541 3.42280 Alpha virt. eigenvalues -- 3.44261 3.45301 3.46840 3.47850 3.48922 Alpha virt. eigenvalues -- 3.49618 3.50838 3.52305 3.53638 3.54854 Alpha virt. eigenvalues -- 3.55584 3.55904 3.57998 3.58454 3.60186 Alpha virt. eigenvalues -- 3.63405 3.63742 3.64437 3.66195 3.67395 Alpha virt. eigenvalues -- 3.68288 3.68429 3.70748 3.71352 3.73010 Alpha virt. eigenvalues -- 3.74000 3.75776 3.76883 3.77145 3.78757 Alpha virt. eigenvalues -- 3.81376 3.81890 3.83899 3.85578 3.86040 Alpha virt. eigenvalues -- 3.87497 3.88017 3.89902 3.90930 3.93092 Alpha virt. eigenvalues -- 3.93289 3.95792 3.98033 3.98876 4.00956 Alpha virt. eigenvalues -- 4.02193 4.03196 4.04729 4.05333 4.06206 Alpha virt. eigenvalues -- 4.08614 4.09447 4.10181 4.11013 4.12249 Alpha virt. eigenvalues -- 4.14220 4.15099 4.16636 4.18165 4.18950 Alpha virt. eigenvalues -- 4.19568 4.21223 4.23117 4.24122 4.27544 Alpha virt. eigenvalues -- 4.29899 4.30137 4.32124 4.33365 4.35114 Alpha virt. eigenvalues -- 4.35784 4.37693 4.38377 4.39394 4.41756 Alpha virt. eigenvalues -- 4.42672 4.44771 4.47442 4.49135 4.49689 Alpha virt. eigenvalues -- 4.50061 4.53068 4.54805 4.55760 4.57707 Alpha virt. eigenvalues -- 4.59334 4.59507 4.62262 4.62464 4.63727 Alpha virt. eigenvalues -- 4.65138 4.66510 4.67012 4.68731 4.70594 Alpha virt. eigenvalues -- 4.72088 4.74403 4.75380 4.77559 4.79030 Alpha virt. eigenvalues -- 4.81468 4.83898 4.85184 4.85715 4.86806 Alpha virt. eigenvalues -- 4.91011 4.92365 4.94630 4.96181 4.96835 Alpha virt. eigenvalues -- 4.98104 5.00835 5.01598 5.02440 5.04375 Alpha virt. eigenvalues -- 5.05940 5.07826 5.09956 5.11033 5.13140 Alpha virt. eigenvalues -- 5.13670 5.14475 5.17787 5.19155 5.20223 Alpha virt. eigenvalues -- 5.20891 5.22188 5.24628 5.24810 5.26393 Alpha virt. eigenvalues -- 5.27773 5.29825 5.31199 5.33230 5.34136 Alpha virt. eigenvalues -- 5.37308 5.39506 5.43151 5.44807 5.47213 Alpha virt. eigenvalues -- 5.50154 5.53438 5.54014 5.57120 5.59494 Alpha virt. eigenvalues -- 5.60470 5.65109 5.67578 5.68177 5.71076 Alpha virt. eigenvalues -- 5.76151 5.79500 5.83151 5.84903 5.88231 Alpha virt. eigenvalues -- 5.89887 5.91767 5.94331 5.96218 5.96484 Alpha virt. eigenvalues -- 6.00573 6.00834 6.04509 6.07222 6.10765 Alpha virt. eigenvalues -- 6.15057 6.19528 6.21154 6.24544 6.26818 Alpha virt. eigenvalues -- 6.29780 6.32050 6.32847 6.40619 6.42787 Alpha virt. eigenvalues -- 6.45516 6.47606 6.48279 6.50577 6.53684 Alpha virt. eigenvalues -- 6.56381 6.58885 6.60103 6.61121 6.64595 Alpha virt. eigenvalues -- 6.66056 6.68551 6.69963 6.71788 6.76829 Alpha virt. eigenvalues -- 6.77594 6.79533 6.83568 6.89604 6.91138 Alpha virt. eigenvalues -- 6.93664 6.95211 6.96907 6.98580 7.00382 Alpha virt. eigenvalues -- 7.04257 7.09985 7.11437 7.15040 7.18950 Alpha virt. eigenvalues -- 7.20878 7.25656 7.26520 7.28413 7.34732 Alpha virt. eigenvalues -- 7.38114 7.47254 7.48149 7.60813 7.72568 Alpha virt. eigenvalues -- 7.80639 7.84008 7.96707 8.20697 8.31908 Alpha virt. eigenvalues -- 8.37864 13.46386 14.90322 15.09818 15.54163 Alpha virt. eigenvalues -- 17.38501 17.61263 17.64482 18.11726 19.07005 Beta occ. eigenvalues -- -19.36198 -19.32183 -19.31944 -19.30274 -10.35881 Beta occ. eigenvalues -- -10.35542 -10.30198 -10.29615 -10.28129 -1.27768 Beta occ. eigenvalues -- -1.24611 -1.03321 -0.96781 -0.88340 -0.84149 Beta occ. eigenvalues -- -0.80658 -0.72111 -0.68546 -0.63674 -0.60470 Beta occ. eigenvalues -- -0.60110 -0.58283 -0.56895 -0.53196 -0.50790 Beta occ. eigenvalues -- -0.50692 -0.49770 -0.49390 -0.48707 -0.47504 Beta occ. eigenvalues -- -0.44523 -0.43561 -0.42509 -0.39981 -0.36313 Beta occ. eigenvalues -- -0.34644 Beta virt. eigenvalues -- -0.02907 0.02428 0.03319 0.03742 0.04286 Beta virt. eigenvalues -- 0.05205 0.05677 0.05841 0.06184 0.07059 Beta virt. eigenvalues -- 0.07742 0.08357 0.09599 0.10112 0.10625 Beta virt. eigenvalues -- 0.11239 0.11583 0.11974 0.12347 0.12997 Beta virt. eigenvalues -- 0.13168 0.13447 0.14324 0.14514 0.15054 Beta virt. eigenvalues -- 0.15099 0.15541 0.15765 0.16383 0.16480 Beta virt. eigenvalues -- 0.17527 0.17680 0.18794 0.19988 0.20226 Beta virt. eigenvalues -- 0.20639 0.21523 0.22042 0.22422 0.22829 Beta virt. eigenvalues -- 0.23038 0.23871 0.23966 0.24484 0.25576 Beta virt. eigenvalues -- 0.25638 0.25919 0.26798 0.26817 0.27708 Beta virt. eigenvalues -- 0.27734 0.28510 0.28830 0.28884 0.29073 Beta virt. eigenvalues -- 0.30514 0.30862 0.31334 0.31504 0.32042 Beta virt. eigenvalues -- 0.32848 0.33562 0.34165 0.34341 0.35115 Beta virt. eigenvalues -- 0.35427 0.36013 0.36406 0.37369 0.37634 Beta virt. eigenvalues -- 0.38048 0.38677 0.38866 0.39488 0.39819 Beta virt. eigenvalues -- 0.40385 0.40901 0.41257 0.41642 0.42445 Beta virt. eigenvalues -- 0.42582 0.42937 0.43333 0.43592 0.44330 Beta virt. eigenvalues -- 0.44567 0.45055 0.45360 0.45640 0.46042 Beta virt. eigenvalues -- 0.47018 0.47167 0.47381 0.47960 0.48915 Beta virt. eigenvalues -- 0.49831 0.50076 0.51254 0.52148 0.52354 Beta virt. eigenvalues -- 0.52820 0.53078 0.53545 0.54234 0.54624 Beta virt. eigenvalues -- 0.55167 0.55984 0.57376 0.57565 0.58230 Beta virt. eigenvalues -- 0.58623 0.59354 0.60340 0.60616 0.60735 Beta virt. eigenvalues -- 0.61446 0.61928 0.62518 0.63948 0.64810 Beta virt. eigenvalues -- 0.65183 0.65999 0.66722 0.67700 0.69210 Beta virt. eigenvalues -- 0.69503 0.69584 0.71229 0.71909 0.72299 Beta virt. eigenvalues -- 0.73521 0.73891 0.74285 0.74744 0.75300 Beta virt. eigenvalues -- 0.76048 0.76367 0.78053 0.78651 0.79610 Beta virt. eigenvalues -- 0.80660 0.80828 0.81475 0.81899 0.82625 Beta virt. eigenvalues -- 0.82985 0.83221 0.84316 0.84459 0.84968 Beta virt. eigenvalues -- 0.85392 0.86654 0.86874 0.87378 0.88137 Beta virt. eigenvalues -- 0.88873 0.89001 0.89545 0.90640 0.91024 Beta virt. eigenvalues -- 0.91621 0.92452 0.92788 0.93728 0.94400 Beta virt. eigenvalues -- 0.95144 0.95485 0.96118 0.96458 0.97047 Beta virt. eigenvalues -- 0.98183 0.98737 0.99282 0.99707 1.00586 Beta virt. eigenvalues -- 1.01034 1.01614 1.01956 1.02436 1.02740 Beta virt. eigenvalues -- 1.03734 1.04654 1.05703 1.06093 1.06380 Beta virt. eigenvalues -- 1.06908 1.07123 1.07995 1.08539 1.09475 Beta virt. eigenvalues -- 1.10139 1.11080 1.12025 1.12445 1.13361 Beta virt. eigenvalues -- 1.14255 1.14920 1.15554 1.16067 1.17300 Beta virt. eigenvalues -- 1.17773 1.19131 1.19558 1.19681 1.20516 Beta virt. eigenvalues -- 1.21713 1.21880 1.22209 1.24292 1.25152 Beta virt. eigenvalues -- 1.26012 1.27063 1.27267 1.28770 1.29570 Beta virt. eigenvalues -- 1.30011 1.31376 1.31903 1.32551 1.32827 Beta virt. eigenvalues -- 1.33643 1.34807 1.36243 1.36571 1.37539 Beta virt. eigenvalues -- 1.37676 1.39048 1.39396 1.40449 1.41054 Beta virt. eigenvalues -- 1.42028 1.43146 1.44302 1.45020 1.46013 Beta virt. eigenvalues -- 1.46716 1.47170 1.48331 1.48740 1.49567 Beta virt. eigenvalues -- 1.50943 1.51353 1.51965 1.53125 1.53203 Beta virt. eigenvalues -- 1.54193 1.54819 1.55890 1.56843 1.57116 Beta virt. eigenvalues -- 1.57726 1.58386 1.58847 1.59584 1.60219 Beta virt. eigenvalues -- 1.61056 1.61306 1.62184 1.63126 1.63657 Beta virt. eigenvalues -- 1.63910 1.64952 1.65597 1.66615 1.67500 Beta virt. eigenvalues -- 1.68213 1.69157 1.69478 1.70054 1.71082 Beta virt. eigenvalues -- 1.71901 1.73351 1.73675 1.74753 1.75536 Beta virt. eigenvalues -- 1.76408 1.77042 1.77534 1.78652 1.78883 Beta virt. eigenvalues -- 1.80922 1.81482 1.82550 1.83307 1.84556 Beta virt. eigenvalues -- 1.85923 1.86816 1.87917 1.88207 1.89277 Beta virt. eigenvalues -- 1.89933 1.90221 1.91451 1.91843 1.93978 Beta virt. eigenvalues -- 1.94452 1.96453 1.96645 1.97829 1.99114 Beta virt. eigenvalues -- 1.99920 2.00300 2.01420 2.03478 2.04316 Beta virt. eigenvalues -- 2.05286 2.07001 2.08380 2.08943 2.09210 Beta virt. eigenvalues -- 2.10758 2.12030 2.12776 2.13174 2.14228 Beta virt. eigenvalues -- 2.14504 2.14622 2.15243 2.16353 2.17986 Beta virt. eigenvalues -- 2.19553 2.20186 2.20798 2.21511 2.22743 Beta virt. eigenvalues -- 2.25104 2.25720 2.26379 2.28582 2.28741 Beta virt. eigenvalues -- 2.29875 2.31415 2.32630 2.34129 2.35129 Beta virt. eigenvalues -- 2.35196 2.36301 2.38071 2.40044 2.41645 Beta virt. eigenvalues -- 2.42273 2.42936 2.43418 2.44929 2.46109 Beta virt. eigenvalues -- 2.48172 2.49353 2.51202 2.52605 2.54012 Beta virt. eigenvalues -- 2.55380 2.58327 2.59584 2.60823 2.62309 Beta virt. eigenvalues -- 2.63991 2.66016 2.67913 2.69842 2.70327 Beta virt. eigenvalues -- 2.71947 2.72619 2.73775 2.76178 2.76714 Beta virt. eigenvalues -- 2.79783 2.80249 2.81798 2.84602 2.86014 Beta virt. eigenvalues -- 2.88566 2.89743 2.90406 2.94592 2.98126 Beta virt. eigenvalues -- 2.99009 2.99692 3.03224 3.03292 3.05829 Beta virt. eigenvalues -- 3.08163 3.12215 3.13345 3.14265 3.19424 Beta virt. eigenvalues -- 3.19854 3.21937 3.23156 3.25826 3.27239 Beta virt. eigenvalues -- 3.27932 3.30048 3.31646 3.31738 3.33751 Beta virt. eigenvalues -- 3.34609 3.35641 3.38034 3.38906 3.39666 Beta virt. eigenvalues -- 3.42480 3.44310 3.45347 3.46940 3.47947 Beta virt. eigenvalues -- 3.49119 3.49677 3.50882 3.52447 3.53699 Beta virt. eigenvalues -- 3.54979 3.55639 3.55985 3.58093 3.58548 Beta virt. eigenvalues -- 3.60220 3.63446 3.63761 3.64503 3.66232 Beta virt. eigenvalues -- 3.67436 3.68327 3.68463 3.70822 3.71392 Beta virt. eigenvalues -- 3.73049 3.74062 3.75815 3.76932 3.77163 Beta virt. eigenvalues -- 3.78787 3.81394 3.81919 3.83948 3.85624 Beta virt. eigenvalues -- 3.86086 3.87620 3.88123 3.89971 3.91043 Beta virt. eigenvalues -- 3.93147 3.93369 3.95864 3.98146 3.99004 Beta virt. eigenvalues -- 4.01005 4.02218 4.03283 4.04812 4.05415 Beta virt. eigenvalues -- 4.06282 4.08675 4.09504 4.10240 4.11085 Beta virt. eigenvalues -- 4.12355 4.14271 4.15160 4.16693 4.18325 Beta virt. eigenvalues -- 4.19078 4.19678 4.21296 4.23365 4.24260 Beta virt. eigenvalues -- 4.27684 4.30071 4.30331 4.32169 4.33589 Beta virt. eigenvalues -- 4.35164 4.36061 4.37837 4.38839 4.40366 Beta virt. eigenvalues -- 4.42089 4.43238 4.45019 4.47525 4.49293 Beta virt. eigenvalues -- 4.49899 4.50392 4.53357 4.54895 4.55959 Beta virt. eigenvalues -- 4.57935 4.59467 4.59857 4.62471 4.62709 Beta virt. eigenvalues -- 4.64021 4.65265 4.66928 4.67132 4.68979 Beta virt. eigenvalues -- 4.70917 4.72378 4.74905 4.75806 4.77653 Beta virt. eigenvalues -- 4.79483 4.81565 4.84177 4.85443 4.85882 Beta virt. eigenvalues -- 4.86996 4.91149 4.92443 4.94701 4.96260 Beta virt. eigenvalues -- 4.96967 4.98163 5.00960 5.01681 5.02561 Beta virt. eigenvalues -- 5.04418 5.05983 5.07930 5.10023 5.11183 Beta virt. eigenvalues -- 5.13167 5.13730 5.14534 5.17813 5.19214 Beta virt. eigenvalues -- 5.20252 5.21017 5.22229 5.24642 5.24922 Beta virt. eigenvalues -- 5.26414 5.27811 5.29880 5.31217 5.33270 Beta virt. eigenvalues -- 5.34178 5.37348 5.39598 5.43215 5.44851 Beta virt. eigenvalues -- 5.47283 5.50213 5.53561 5.54074 5.57199 Beta virt. eigenvalues -- 5.59606 5.60563 5.65176 5.67619 5.68447 Beta virt. eigenvalues -- 5.71128 5.76315 5.79653 5.83408 5.85373 Beta virt. eigenvalues -- 5.88840 5.90013 5.91861 5.94885 5.96358 Beta virt. eigenvalues -- 5.97651 6.00965 6.01416 6.05013 6.08054 Beta virt. eigenvalues -- 6.10808 6.15092 6.20626 6.24687 6.27079 Beta virt. eigenvalues -- 6.29023 6.30805 6.32615 6.33057 6.41112 Beta virt. eigenvalues -- 6.42968 6.45643 6.48092 6.49567 6.53262 Beta virt. eigenvalues -- 6.54191 6.56588 6.58990 6.60459 6.63074 Beta virt. eigenvalues -- 6.66012 6.66743 6.69693 6.70224 6.72723 Beta virt. eigenvalues -- 6.77303 6.82652 6.83725 6.84678 6.89737 Beta virt. eigenvalues -- 6.92509 6.93860 6.95406 6.98672 7.00875 Beta virt. eigenvalues -- 7.02986 7.04398 7.10029 7.11579 7.18412 Beta virt. eigenvalues -- 7.20776 7.21250 7.26369 7.27182 7.31104 Beta virt. eigenvalues -- 7.35042 7.39327 7.48160 7.50296 7.60859 Beta virt. eigenvalues -- 7.72575 7.81595 7.84045 7.97942 8.20698 Beta virt. eigenvalues -- 8.32927 8.37867 13.49296 14.90326 15.11218 Beta virt. eigenvalues -- 15.54166 17.38493 17.61285 17.64477 18.11733 Beta virt. eigenvalues -- 19.07019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398575 0.421175 0.009077 -0.019455 -0.016065 0.011629 2 C 0.421175 6.320680 0.377889 0.434990 -0.406991 -0.103349 3 H 0.009077 0.377889 0.391604 -0.013482 -0.016962 0.004327 4 H -0.019455 0.434990 -0.013482 0.403677 -0.029287 -0.036203 5 C -0.016065 -0.406991 -0.016962 -0.029287 5.830127 0.302958 6 H 0.011629 -0.103349 0.004327 -0.036203 0.302958 0.686540 7 C -0.007617 0.068984 -0.002661 -0.001224 -0.160418 -0.040051 8 H -0.006951 -0.036382 -0.019427 -0.003557 -0.007568 0.021101 9 H -0.022773 -0.010446 -0.007579 0.006728 -0.015719 -0.058801 10 C -0.000707 0.005360 0.009565 -0.000839 0.017553 -0.018819 11 H -0.000371 0.008724 0.001563 0.000579 0.000183 -0.014420 12 C -0.001327 -0.011088 0.000072 -0.000618 -0.017126 -0.003585 13 H -0.000379 0.003170 0.000465 0.000057 0.006500 0.002339 14 H 0.000085 -0.003138 -0.000907 0.000044 -0.019912 0.000158 15 H 0.000055 -0.000513 0.000148 -0.000188 -0.002130 0.002698 16 O -0.000185 0.048394 0.005949 0.002820 -0.079397 -0.036706 17 O 0.004990 0.052027 0.004531 -0.027806 -0.156009 0.028137 18 H -0.001186 -0.016695 0.000017 -0.000982 -0.001759 0.033582 19 O 0.000317 -0.000986 -0.000168 -0.000498 -0.003196 0.007350 20 O 0.000812 0.003664 0.000636 0.000155 -0.015930 -0.000469 7 8 9 10 11 12 1 H -0.007617 -0.006951 -0.022773 -0.000707 -0.000371 -0.001327 2 C 0.068984 -0.036382 -0.010446 0.005360 0.008724 -0.011088 3 H -0.002661 -0.019427 -0.007579 0.009565 0.001563 0.000072 4 H -0.001224 -0.003557 0.006728 -0.000839 0.000579 -0.000618 5 C -0.160418 -0.007568 -0.015719 0.017553 0.000183 -0.017126 6 H -0.040051 0.021101 -0.058801 -0.018819 -0.014420 -0.003585 7 C 6.000531 0.419668 0.288661 -0.166387 -0.039469 0.078906 8 H 0.419668 0.563589 -0.059905 -0.070241 -0.042005 0.027734 9 H 0.288661 -0.059905 0.683214 -0.064695 0.018515 -0.042956 10 C -0.166387 -0.070241 -0.064695 5.892871 0.296594 -0.201992 11 H -0.039469 -0.042005 0.018515 0.296594 0.626975 -0.097918 12 C 0.078906 0.027734 -0.042956 -0.201992 -0.097918 6.077631 13 H -0.030574 0.001439 -0.026672 0.012633 0.000323 0.384871 14 H 0.010635 0.004205 0.011961 -0.003112 -0.001567 0.313055 15 H 0.007693 0.002313 -0.008385 -0.053334 -0.047106 0.485910 16 O 0.037500 -0.006917 0.001039 -0.029172 -0.025497 0.011064 17 O -0.014234 -0.007225 0.001826 -0.000868 0.001153 -0.003519 18 H 0.006032 0.000236 0.000142 -0.004552 -0.000841 0.003646 19 O 0.039445 0.009112 -0.017113 -0.056061 -0.080297 0.022524 20 O 0.031383 -0.009732 -0.022849 -0.088361 0.054276 -0.009373 13 14 15 16 17 18 1 H -0.000379 0.000085 0.000055 -0.000185 0.004990 -0.001186 2 C 0.003170 -0.003138 -0.000513 0.048394 0.052027 -0.016695 3 H 0.000465 -0.000907 0.000148 0.005949 0.004531 0.000017 4 H 0.000057 0.000044 -0.000188 0.002820 -0.027806 -0.000982 5 C 0.006500 -0.019912 -0.002130 -0.079397 -0.156009 -0.001759 6 H 0.002339 0.000158 0.002698 -0.036706 0.028137 0.033582 7 C -0.030574 0.010635 0.007693 0.037500 -0.014234 0.006032 8 H 0.001439 0.004205 0.002313 -0.006917 -0.007225 0.000236 9 H -0.026672 0.011961 -0.008385 0.001039 0.001826 0.000142 10 C 0.012633 -0.003112 -0.053334 -0.029172 -0.000868 -0.004552 11 H 0.000323 -0.001567 -0.047106 -0.025497 0.001153 -0.000841 12 C 0.384871 0.313055 0.485910 0.011064 -0.003519 0.003646 13 H 0.416763 -0.036875 -0.000896 -0.002975 -0.000247 -0.000136 14 H -0.036875 0.393033 -0.027245 0.014455 -0.000869 0.000867 15 H -0.000896 -0.027245 0.469805 0.000664 -0.000586 0.000124 16 O -0.002975 0.014455 0.000664 8.690267 -0.172318 0.012858 17 O -0.000247 -0.000869 -0.000586 -0.172318 8.421846 0.193033 18 H -0.000136 0.000867 0.000124 0.012858 0.193033 0.609689 19 O 0.009007 -0.005694 0.031968 0.003997 0.000169 0.000064 20 O -0.003289 -0.000726 -0.005232 -0.001605 -0.000159 0.000021 19 20 1 H 0.000317 0.000812 2 C -0.000986 0.003664 3 H -0.000168 0.000636 4 H -0.000498 0.000155 5 C -0.003196 -0.015930 6 H 0.007350 -0.000469 7 C 0.039445 0.031383 8 H 0.009112 -0.009732 9 H -0.017113 -0.022849 10 C -0.056061 -0.088361 11 H -0.080297 0.054276 12 C 0.022524 -0.009373 13 H 0.009007 -0.003289 14 H -0.005694 -0.000726 15 H 0.031968 -0.005232 16 O 0.003997 -0.001605 17 O 0.000169 -0.000159 18 H 0.000064 0.000021 19 O 8.584665 -0.287766 20 O -0.287766 8.732464 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004420 -0.000710 0.000166 -0.001327 0.006504 0.002466 2 C -0.000710 0.001710 -0.000050 0.001127 -0.002812 0.000615 3 H 0.000166 -0.000050 -0.000421 0.000118 0.001821 -0.000016 4 H -0.001327 0.001127 0.000118 0.000733 -0.004437 -0.000425 5 C 0.006504 -0.002812 0.001821 -0.004437 -0.024106 0.009058 6 H 0.002466 0.000615 -0.000016 -0.000425 0.009058 0.012969 7 C -0.003859 0.007692 0.000669 0.003372 0.023565 -0.007945 8 H -0.003030 -0.002970 -0.001612 0.000782 0.002551 -0.005424 9 H -0.004734 -0.003554 -0.000746 0.000790 -0.009440 -0.007549 10 C 0.000855 -0.000372 -0.000166 -0.000550 -0.003778 0.003504 11 H 0.000208 0.000060 0.000143 -0.000166 -0.003308 0.001079 12 C -0.000722 -0.000141 -0.000032 0.000216 -0.001181 -0.003444 13 H 0.000072 -0.000144 0.000019 -0.000050 -0.000938 -0.000622 14 H -0.000354 -0.000398 -0.000089 0.000150 0.001801 -0.003280 15 H 0.000011 0.000167 -0.000006 0.000019 0.000868 0.000593 16 O 0.000017 0.000139 0.000029 -0.000107 0.000730 -0.000279 17 O -0.000199 0.000364 -0.000023 0.000296 0.001730 -0.000655 18 H -0.000019 -0.000017 -0.000009 0.000020 0.000196 0.000117 19 O -0.000411 -0.000959 -0.000244 0.000087 0.001405 -0.000433 20 O 0.000180 0.001049 0.000222 0.000006 0.001363 0.000241 7 8 9 10 11 12 1 H -0.003859 -0.003030 -0.004734 0.000855 0.000208 -0.000722 2 C 0.007692 -0.002970 -0.003554 -0.000372 0.000060 -0.000141 3 H 0.000669 -0.001612 -0.000746 -0.000166 0.000143 -0.000032 4 H 0.003372 0.000782 0.000790 -0.000550 -0.000166 0.000216 5 C 0.023565 0.002551 -0.009440 -0.003778 -0.003308 -0.001181 6 H -0.007945 -0.005424 -0.007549 0.003504 0.001079 -0.003444 7 C 0.056211 -0.033074 -0.042073 0.015247 0.001920 -0.001471 8 H -0.033074 0.018993 0.019803 0.002418 0.000627 0.000883 9 H -0.042073 0.019803 0.047432 -0.009062 -0.001230 0.001714 10 C 0.015247 0.002418 -0.009062 -0.012252 0.009330 -0.007750 11 H 0.001920 0.000627 -0.001230 0.009330 0.000241 -0.002207 12 C -0.001471 0.000883 0.001714 -0.007750 -0.002207 0.012317 13 H 0.002181 0.000304 0.000363 -0.000092 0.000174 0.000971 14 H -0.007358 0.000988 0.004117 0.006975 0.000282 -0.003423 15 H 0.003903 -0.000439 -0.001965 -0.011040 0.000355 0.003902 16 O 0.000063 -0.000783 -0.000874 0.000325 -0.000214 0.000547 17 O -0.001834 0.000073 0.000146 0.000664 0.000146 -0.000222 18 H -0.000218 0.000004 0.000037 0.000086 0.000048 -0.000080 19 O -0.016530 0.003787 0.025193 -0.030795 -0.003078 0.008304 20 O 0.008527 -0.005286 -0.015173 0.023173 -0.004867 -0.002873 13 14 15 16 17 18 1 H 0.000072 -0.000354 0.000011 0.000017 -0.000199 -0.000019 2 C -0.000144 -0.000398 0.000167 0.000139 0.000364 -0.000017 3 H 0.000019 -0.000089 -0.000006 0.000029 -0.000023 -0.000009 4 H -0.000050 0.000150 0.000019 -0.000107 0.000296 0.000020 5 C -0.000938 0.001801 0.000868 0.000730 0.001730 0.000196 6 H -0.000622 -0.003280 0.000593 -0.000279 -0.000655 0.000117 7 C 0.002181 -0.007358 0.003903 0.000063 -0.001834 -0.000218 8 H 0.000304 0.000988 -0.000439 -0.000783 0.000073 0.000004 9 H 0.000363 0.004117 -0.001965 -0.000874 0.000146 0.000037 10 C -0.000092 0.006975 -0.011040 0.000325 0.000664 0.000086 11 H 0.000174 0.000282 0.000355 -0.000214 0.000146 0.000048 12 C 0.000971 -0.003423 0.003902 0.000547 -0.000222 -0.000080 13 H -0.004815 0.005013 -0.002980 0.000324 0.000022 0.000002 14 H 0.005013 -0.000068 -0.002994 -0.000542 -0.000129 -0.000025 15 H -0.002980 -0.002994 0.006624 0.000179 -0.000022 -0.000015 16 O 0.000324 -0.000542 0.000179 0.000179 0.000307 -0.000083 17 O 0.000022 -0.000129 -0.000022 0.000307 -0.000500 -0.000034 18 H 0.000002 -0.000025 -0.000015 -0.000083 -0.000034 0.000032 19 O -0.000817 -0.001182 0.003563 -0.000255 -0.000059 -0.000017 20 O 0.000035 0.000204 -0.000209 0.000039 0.000013 0.000003 19 20 1 H -0.000411 0.000180 2 C -0.000959 0.001049 3 H -0.000244 0.000222 4 H 0.000087 0.000006 5 C 0.001405 0.001363 6 H -0.000433 0.000241 7 C -0.016530 0.008527 8 H 0.003787 -0.005286 9 H 0.025193 -0.015173 10 C -0.030795 0.023173 11 H -0.003078 -0.004867 12 C 0.008304 -0.002873 13 H -0.000817 0.000035 14 H -0.001182 0.000204 15 H 0.003563 -0.000209 16 O -0.000255 0.000039 17 O -0.000059 0.000013 18 H -0.000017 0.000003 19 O 0.465140 -0.164144 20 O -0.164144 0.864597 Mulliken charges and spin densities: 1 2 1 H 0.230301 -0.000466 2 C -1.155471 0.000796 3 H 0.255343 -0.000227 4 H 0.285089 0.000657 5 C 0.791148 0.001592 6 H 0.211583 0.000570 7 C -0.526803 0.008990 8 H 0.220514 -0.001405 9 H 0.345805 0.003192 10 C 0.524564 -0.013281 11 H 0.340607 -0.000458 12 C -1.015912 0.005308 13 H 0.264474 -0.000979 14 H 0.351546 -0.000313 15 H 0.144235 0.000515 16 O -0.474234 -0.000258 17 O -0.323871 0.000084 18 H 0.165840 0.000027 19 O -0.256839 0.288556 20 O -0.377919 0.707100 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.384737 0.000760 5 C 1.002731 0.002162 7 C 0.039516 0.010777 10 C 0.865171 -0.013739 12 C -0.255658 0.004531 16 O -0.474234 -0.000258 17 O -0.158031 0.000111 19 O -0.256839 0.288556 20 O -0.377919 0.707100 APT charges: 1 1 H 0.002920 2 C -0.022566 3 H 0.000946 4 H 0.009202 5 C 0.482579 6 H -0.059856 7 C -0.019228 8 H 0.009591 9 H -0.006463 10 C 0.435269 11 H -0.018060 12 C -0.005891 13 H 0.004705 14 H 0.009744 15 H 0.007657 16 O -0.333069 17 O -0.304010 18 H 0.244564 19 O -0.322397 20 O -0.115638 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.009497 5 C 0.422724 7 C -0.016100 10 C 0.417210 12 C 0.016214 16 O -0.333069 17 O -0.059446 19 O -0.322397 20 O -0.115638 Electronic spatial extent (au): = 1560.7388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7868 Y= 2.1709 Z= 2.2203 Tot= 3.5827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8765 YY= -48.8199 ZZ= -55.6283 XY= 1.4588 XZ= 0.4588 YZ= -2.3954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1016 YY= 7.9550 ZZ= 1.1466 XY= 1.4588 XZ= 0.4588 YZ= -2.3954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8996 YYY= 13.7585 ZZZ= -4.7501 XYY= -11.2230 XXY= 18.0627 XXZ= 7.0702 XZZ= 1.6335 YZZ= 2.2825 YYZ= -6.7093 XYZ= 0.6182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1394.8488 YYYY= -368.6502 ZZZZ= -244.5869 XXXY= -6.4887 XXXZ= 10.3130 YYYX= -44.4596 YYYZ= -9.6256 ZZZX= 3.9792 ZZZY= -6.7377 XXYY= -249.4009 XXZZ= -264.9369 YYZZ= -101.8213 XXYZ= -17.5382 YYXZ= 15.8121 ZZXY= -6.8094 N-N= 4.931094995173D+02 E-N=-2.153067919458D+03 KE= 4.950164160827D+02 Exact polarizability: 93.327 -3.657 82.396 -2.407 2.477 75.683 Approx polarizability: 89.389 -6.131 86.898 -1.758 3.850 86.184 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.07009 -0.02501 -0.02338 2 C(13) 0.00100 1.11960 0.39950 0.37346 3 H(1) -0.00001 -0.03619 -0.01291 -0.01207 4 H(1) 0.00009 0.39020 0.13923 0.13016 5 C(13) -0.00031 -0.34469 -0.12299 -0.11498 6 H(1) 0.00018 0.80447 0.28705 0.26834 7 C(13) 0.00494 5.55885 1.98354 1.85423 8 H(1) -0.00018 -0.81175 -0.28965 -0.27077 9 H(1) -0.00019 -0.86258 -0.30779 -0.28773 10 C(13) -0.01033 -11.61644 -4.14503 -3.87483 11 H(1) 0.00302 13.51867 4.82380 4.50934 12 C(13) 0.00031 0.34680 0.12375 0.11568 13 H(1) -0.00011 -0.51275 -0.18296 -0.17103 14 H(1) -0.00034 -1.50390 -0.53663 -0.50165 15 H(1) -0.00010 -0.45212 -0.16133 -0.15081 16 O(17) 0.00040 -0.24484 -0.08737 -0.08167 17 O(17) -0.00007 0.04123 0.01471 0.01375 18 H(1) 0.00000 -0.01438 -0.00513 -0.00480 19 O(17) 0.04015 -24.33868 -8.68464 -8.11851 20 O(17) 0.03940 -23.88451 -8.52259 -7.96701 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001199 -0.000838 -0.000362 2 Atom 0.002359 -0.000979 -0.001380 3 Atom 0.001864 -0.000720 -0.001144 4 Atom 0.001295 -0.000659 -0.000636 5 Atom 0.004339 -0.002385 -0.001953 6 Atom 0.002120 -0.001212 -0.000908 7 Atom 0.011654 0.003171 -0.014825 8 Atom 0.012747 -0.005960 -0.006786 9 Atom 0.003104 -0.004258 0.001153 10 Atom 0.012207 -0.002771 -0.009435 11 Atom 0.007821 0.000548 -0.008370 12 Atom -0.000981 0.001279 -0.000299 13 Atom -0.002103 -0.000492 0.002595 14 Atom 0.000389 0.001027 -0.001417 15 Atom -0.004090 0.006803 -0.002714 16 Atom 0.002805 -0.001204 -0.001601 17 Atom 0.001807 -0.000802 -0.001006 18 Atom 0.001042 -0.000321 -0.000721 19 Atom -0.522255 0.690144 -0.167889 20 Atom -0.985127 1.266819 -0.281692 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000642 -0.001153 -0.000394 2 Atom 0.001401 -0.001242 -0.000430 3 Atom 0.001066 -0.000367 0.000008 4 Atom 0.000106 -0.000426 -0.000045 5 Atom 0.000126 -0.001218 0.000262 6 Atom -0.001169 -0.001654 0.000528 7 Atom 0.016526 -0.002796 0.002999 8 Atom 0.005479 -0.003262 0.001064 9 Atom 0.002580 -0.007064 -0.002943 10 Atom -0.009657 -0.004273 0.004567 11 Atom -0.013513 0.004553 -0.001851 12 Atom -0.006035 -0.005256 0.005469 13 Atom -0.002540 -0.003646 0.004685 14 Atom -0.003159 -0.001668 0.001708 15 Atom -0.002742 -0.001286 0.004912 16 Atom -0.001120 0.000302 -0.000213 17 Atom -0.000758 -0.000124 0.000034 18 Atom -0.000819 0.000096 -0.000053 19 Atom 0.605432 -0.422095 -1.032746 20 Atom 1.189593 -0.779492 -1.865782 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.566 -0.202 -0.189 0.0201 0.8562 0.5163 1 H(1) Bbb -0.0009 -0.506 -0.181 -0.169 0.5229 -0.4491 0.7245 Bcc 0.0020 1.072 0.383 0.358 0.8521 0.2554 -0.4568 Baa -0.0018 -0.235 -0.084 -0.079 0.2819 0.0225 0.9592 2 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 -0.3207 0.9444 0.0721 Bcc 0.0032 0.435 0.155 0.145 0.9043 0.3279 -0.2735 Baa -0.0013 -0.681 -0.243 -0.227 0.2762 -0.5406 0.7947 3 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 -0.2105 0.7727 0.5988 Bcc 0.0023 1.217 0.434 0.406 0.9378 0.3326 -0.0996 Baa -0.0007 -0.391 -0.140 -0.130 0.1799 0.3089 0.9339 4 H(1) Bbb -0.0007 -0.351 -0.125 -0.117 -0.1152 0.9495 -0.2919 Bcc 0.0014 0.742 0.265 0.247 0.9769 0.0551 -0.2064 Baa -0.0026 -0.347 -0.124 -0.116 -0.1137 0.8196 -0.5616 5 C(13) Bbb -0.0020 -0.266 -0.095 -0.089 0.1441 0.5729 0.8069 Bcc 0.0046 0.613 0.219 0.204 0.9830 0.0109 -0.1832 Baa -0.0016 -0.874 -0.312 -0.292 0.3400 -0.2050 0.9178 6 H(1) Bbb -0.0016 -0.843 -0.301 -0.281 0.3347 0.9384 0.0857 Bcc 0.0032 1.718 0.613 0.573 0.8789 -0.2780 -0.3877 Baa -0.0171 -2.291 -0.818 -0.764 0.3015 -0.3759 0.8762 7 C(13) Bbb -0.0074 -0.994 -0.355 -0.331 -0.5327 0.6958 0.4818 Bcc 0.0245 3.285 1.172 1.096 0.7908 0.6120 -0.0096 Baa -0.0092 -4.898 -1.748 -1.634 -0.2718 0.6857 -0.6752 8 H(1) Bbb -0.0054 -2.903 -1.036 -0.968 -0.0760 0.6842 0.7254 Bcc 0.0146 7.801 2.784 2.602 0.9593 0.2485 -0.1339 Baa -0.0057 -3.027 -1.080 -1.010 0.2447 0.7724 0.5861 9 H(1) Bbb -0.0046 -2.466 -0.880 -0.823 0.6465 -0.5805 0.4950 Bcc 0.0103 5.493 1.960 1.832 0.7226 0.2578 -0.6414 Baa -0.0118 -1.581 -0.564 -0.527 -0.0399 -0.4856 0.8733 10 C(13) Bbb -0.0064 -0.860 -0.307 -0.287 0.4911 0.7516 0.4404 Bcc 0.0182 2.440 0.871 0.814 0.8702 -0.4464 -0.2084 Baa -0.0108 -5.772 -2.060 -1.925 -0.5572 -0.5630 0.6104 11 H(1) Bbb -0.0082 -4.365 -1.558 -1.456 0.2658 0.5754 0.7735 Bcc 0.0190 10.138 3.617 3.382 0.7867 -0.5932 0.1710 Baa -0.0062 -0.834 -0.298 -0.278 0.8367 0.4037 0.3701 12 C(13) Bbb -0.0050 -0.676 -0.241 -0.225 -0.0125 -0.6615 0.7499 Bcc 0.0113 1.510 0.539 0.504 -0.5475 0.6321 0.5484 Baa -0.0041 -2.183 -0.779 -0.728 0.8654 -0.0394 0.4995 13 H(1) Bbb -0.0039 -2.058 -0.734 -0.686 0.2960 0.8446 -0.4461 Bcc 0.0079 4.241 1.513 1.415 -0.4043 0.5339 0.7426 Baa -0.0025 -1.339 -0.478 -0.447 0.7695 0.4893 0.4103 14 H(1) Bbb -0.0023 -1.222 -0.436 -0.408 -0.1075 -0.5340 0.8386 Bcc 0.0048 2.561 0.914 0.854 -0.6295 0.6894 0.3584 Baa -0.0049 -2.609 -0.931 -0.870 0.6385 -0.1660 0.7515 15 H(1) Bbb -0.0047 -2.489 -0.888 -0.830 0.7385 0.4069 -0.5376 Bcc 0.0096 5.098 1.819 1.701 -0.2166 0.8983 0.3823 Baa -0.0017 0.123 0.044 0.041 0.0725 0.5214 0.8502 16 O(17) Bbb -0.0014 0.102 0.037 0.034 0.2536 0.8148 -0.5213 Bcc 0.0031 -0.226 -0.081 -0.075 0.9646 -0.2534 0.0732 Baa -0.0010 0.073 0.026 0.024 0.0004 -0.1596 0.9872 17 O(17) Bbb -0.0010 0.073 0.026 0.024 0.2633 0.9524 0.1538 Bcc 0.0020 -0.146 -0.052 -0.049 0.9647 -0.2599 -0.0424 Baa -0.0007 -0.389 -0.139 -0.130 0.0776 0.2796 0.9570 18 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 0.4200 0.8614 -0.2857 Bcc 0.0014 0.763 0.272 0.255 0.9042 -0.4241 0.0505 Baa -0.8596 62.198 22.194 20.747 0.1569 0.5045 0.8490 19 O(17) Bbb -0.7726 55.906 19.949 18.648 0.9329 -0.3578 0.0402 Bcc 1.6322 -118.103 -42.142 -39.395 0.3240 0.7858 -0.5268 Baa -1.5308 110.769 39.525 36.949 -0.2603 0.6099 0.7485 20 O(17) Bbb -1.4871 107.603 38.395 35.892 0.9056 -0.1146 0.4083 Bcc 3.0179 -218.372 -77.921 -72.841 0.3348 0.7842 -0.5225 --------------------------------------------------------------------------------- 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 --- -4.4480 0.0005 0.0007 0.0010 4.3282 13.1845 Low frequencies --- 41.0317 87.5409 96.8095 Diagonal vibrational polarizability: 18.4113532 8.6613208 91.0417344 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 -- 40.9482 87.5369 96.8072 Red. masses -- 4.2741 5.3073 3.8395 Frc consts -- 0.0042 0.0240 0.0212 IR Inten -- 0.9495 0.7095 1.2580 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.22 0.18 -0.07 0.24 0.25 -0.19 -0.12 -0.06 2 6 -0.02 0.09 0.12 -0.08 0.11 0.19 -0.08 -0.07 -0.06 3 1 0.02 -0.01 0.23 -0.17 -0.02 0.31 -0.02 -0.04 -0.09 4 1 -0.02 0.09 0.04 -0.05 0.19 0.18 -0.07 -0.05 -0.15 5 6 -0.01 0.06 0.00 -0.01 0.00 -0.02 -0.03 -0.08 0.08 6 1 -0.04 0.15 -0.09 0.10 0.09 -0.10 -0.11 -0.09 0.08 7 6 -0.01 0.05 0.08 -0.04 -0.09 -0.09 -0.01 -0.06 0.23 8 1 0.01 0.05 0.08 -0.11 -0.05 -0.14 0.05 -0.18 0.36 9 1 -0.06 0.04 0.09 -0.04 -0.16 -0.13 -0.03 0.12 0.31 10 6 0.01 0.04 0.12 0.01 -0.10 -0.03 -0.08 -0.06 0.03 11 1 -0.06 0.15 0.17 0.12 -0.13 -0.06 -0.18 -0.19 0.01 12 6 0.15 -0.07 0.23 -0.09 -0.08 -0.05 -0.06 0.06 -0.11 13 1 0.25 -0.18 0.18 -0.29 -0.06 -0.01 0.12 0.20 -0.08 14 1 0.15 -0.04 0.40 -0.05 -0.01 -0.23 -0.13 -0.05 -0.04 15 1 0.13 -0.06 0.22 -0.01 -0.14 0.07 -0.17 0.12 -0.30 16 8 0.02 -0.10 -0.07 -0.08 -0.12 -0.06 0.13 -0.04 0.06 17 8 0.01 -0.11 -0.19 0.02 0.10 0.04 0.19 0.11 -0.04 18 1 0.00 -0.12 -0.31 0.16 0.05 -0.18 0.31 0.08 0.00 19 8 -0.01 -0.02 -0.06 -0.01 -0.12 0.13 -0.06 0.00 -0.03 20 8 -0.12 0.10 -0.17 0.26 0.25 -0.10 -0.05 0.11 -0.12 4 5 6 A A A Frequencies -- 114.9046 172.9514 196.9405 Red. masses -- 5.2035 2.9223 1.1340 Frc consts -- 0.0405 0.0515 0.0259 IR Inten -- 5.3405 9.5811 92.8882 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.14 -0.20 -0.01 0.00 0.00 0.06 -0.10 -0.10 2 6 -0.05 0.04 -0.11 0.06 -0.12 -0.07 -0.02 0.02 -0.02 3 1 -0.09 0.18 -0.26 0.28 -0.16 0.01 -0.13 0.11 -0.13 4 1 -0.04 0.05 -0.01 0.02 -0.26 -0.24 0.00 0.07 0.12 5 6 -0.03 0.08 0.07 -0.06 -0.01 -0.06 0.01 0.01 0.01 6 1 -0.05 -0.01 0.16 -0.17 0.01 -0.10 0.02 0.00 0.02 7 6 -0.04 0.04 0.09 -0.02 0.09 0.05 0.01 -0.02 0.01 8 1 -0.07 -0.02 0.15 0.06 0.04 0.12 0.00 -0.02 0.01 9 1 -0.06 0.09 0.12 -0.09 0.16 0.10 0.01 -0.01 0.01 10 6 0.04 -0.06 0.01 0.04 0.04 0.03 0.00 -0.01 0.00 11 1 0.11 -0.15 -0.03 0.08 0.00 0.01 -0.01 -0.01 0.00 12 6 0.11 0.04 -0.10 0.16 0.08 -0.03 -0.03 -0.01 0.00 13 1 0.14 0.14 -0.07 0.44 0.14 -0.05 -0.06 -0.01 0.01 14 1 0.11 0.04 -0.12 0.10 -0.01 0.17 -0.02 -0.01 -0.03 15 1 0.11 0.00 -0.20 0.04 0.15 -0.25 -0.02 -0.01 0.03 16 8 0.04 0.22 0.12 -0.13 -0.08 -0.08 0.03 0.02 0.02 17 8 -0.16 -0.23 -0.08 -0.06 0.10 0.10 0.00 -0.02 0.06 18 1 -0.45 -0.14 0.25 0.04 0.02 -0.42 -0.08 -0.11 -0.94 19 8 -0.01 -0.19 0.10 -0.01 -0.10 0.08 0.01 0.01 -0.01 20 8 0.12 0.11 -0.10 0.01 0.02 -0.01 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 214.3592 234.0762 270.6397 Red. masses -- 1.3010 1.1420 2.5685 Frc consts -- 0.0352 0.0369 0.1108 IR Inten -- 1.1071 5.2164 0.7092 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 -0.02 0.42 -0.37 -0.23 0.23 0.06 0.11 2 6 -0.06 0.04 0.01 0.02 -0.02 0.02 0.15 -0.04 0.08 3 1 -0.17 0.06 -0.03 -0.35 0.23 -0.29 0.24 -0.09 0.14 4 1 -0.04 0.11 0.09 0.05 0.04 0.57 0.11 -0.18 0.09 5 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 0.03 0.02 6 1 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.06 -0.01 0.06 7 6 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.00 0.02 -0.12 8 1 -0.02 -0.03 -0.01 0.02 0.01 0.01 -0.07 0.13 -0.24 9 1 -0.01 -0.03 -0.01 -0.01 0.03 0.01 0.07 -0.13 -0.21 10 6 -0.01 -0.02 -0.02 0.00 0.02 0.01 0.00 0.02 -0.02 11 1 -0.05 -0.01 -0.01 0.02 0.01 0.01 0.10 0.03 -0.03 12 6 0.02 -0.04 0.01 0.02 0.02 0.00 -0.11 0.01 -0.01 13 1 0.58 -0.06 -0.08 0.00 0.03 0.01 0.21 0.03 -0.05 14 1 -0.16 -0.34 0.45 0.04 0.05 -0.01 -0.28 -0.27 0.20 15 1 -0.30 0.23 -0.29 0.04 0.00 0.00 -0.38 0.26 -0.17 16 8 -0.01 0.00 0.00 -0.02 -0.04 -0.03 0.07 0.07 0.05 17 8 -0.01 -0.01 0.00 0.01 0.03 -0.03 0.04 0.02 -0.07 18 1 -0.02 0.00 0.05 0.07 0.03 0.15 0.00 0.01 -0.16 19 8 0.02 0.06 -0.03 -0.01 -0.02 0.02 -0.08 -0.12 0.09 20 8 0.08 -0.01 0.04 -0.02 0.01 0.00 -0.10 0.01 -0.02 10 11 12 A A A Frequencies -- 302.4343 330.0555 405.5332 Red. masses -- 4.1391 2.4582 3.8514 Frc consts -- 0.2231 0.1578 0.3732 IR Inten -- 2.3234 1.9799 1.4524 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.14 0.07 0.26 0.07 -0.03 0.22 0.12 0.00 2 6 0.08 -0.17 0.09 0.13 0.04 -0.01 0.10 0.04 -0.01 3 1 0.24 -0.13 0.07 0.17 0.04 -0.01 0.14 0.00 0.04 4 1 0.00 -0.40 0.11 0.09 -0.09 0.07 0.07 -0.06 0.05 5 6 -0.12 0.02 0.13 0.02 0.09 -0.06 0.03 0.05 -0.08 6 1 -0.17 -0.05 0.18 -0.05 0.12 -0.11 0.03 0.09 -0.12 7 6 -0.09 0.04 0.02 0.02 0.03 0.15 -0.06 0.00 0.02 8 1 -0.19 0.01 0.04 0.07 -0.19 0.39 -0.02 -0.13 0.16 9 1 -0.02 0.05 0.01 -0.13 0.30 0.31 -0.03 0.21 0.10 10 6 -0.05 -0.02 -0.07 0.03 -0.07 0.01 -0.19 -0.01 -0.13 11 1 -0.10 0.01 -0.06 -0.02 -0.10 0.01 -0.23 -0.01 -0.12 12 6 0.06 -0.10 0.01 -0.16 -0.09 0.03 0.09 -0.12 -0.03 13 1 -0.07 -0.24 -0.02 -0.18 -0.11 0.03 0.15 -0.35 -0.12 14 1 0.15 0.07 0.01 -0.26 -0.27 -0.01 0.25 0.17 0.21 15 1 0.21 -0.22 0.14 -0.28 0.08 0.13 0.28 -0.33 -0.01 16 8 -0.05 0.07 0.13 -0.04 0.05 -0.09 0.10 0.03 -0.08 17 8 -0.04 0.13 -0.21 -0.05 0.02 0.03 0.08 -0.07 0.11 18 1 0.03 0.10 -0.34 -0.08 0.04 0.11 -0.03 -0.05 0.09 19 8 0.00 0.07 -0.09 0.06 -0.02 -0.05 -0.25 0.03 0.03 20 8 0.17 -0.03 0.03 0.03 -0.04 -0.04 0.03 0.06 0.09 13 14 15 A A A Frequencies -- 432.2308 494.9333 534.1199 Red. masses -- 3.2332 2.5568 3.2484 Frc consts -- 0.3559 0.3690 0.5460 IR Inten -- 4.4837 2.4791 13.3872 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.15 -0.10 -0.03 -0.15 -0.18 -0.18 -0.04 0.01 2 6 -0.06 0.04 -0.07 0.12 0.11 -0.10 -0.01 0.01 -0.01 3 1 0.01 0.17 -0.20 0.36 0.35 -0.31 -0.10 0.01 -0.02 4 1 -0.04 0.11 -0.20 0.09 -0.01 -0.26 0.04 0.20 -0.09 5 6 -0.01 0.05 0.12 0.05 0.15 0.13 0.09 -0.07 0.03 6 1 -0.10 0.07 0.07 0.09 0.22 0.07 0.16 -0.11 0.08 7 6 0.01 0.20 -0.01 -0.04 -0.06 0.00 0.15 -0.01 0.01 8 1 -0.05 0.14 0.06 -0.28 0.09 -0.20 0.26 -0.24 0.27 9 1 0.20 0.31 -0.02 -0.01 -0.32 -0.13 0.19 0.34 0.16 10 6 0.02 0.15 -0.16 -0.02 -0.10 0.05 0.09 0.00 -0.15 11 1 0.12 0.19 -0.16 -0.07 -0.12 0.05 0.19 -0.09 -0.19 12 6 -0.08 -0.02 0.05 0.01 -0.05 -0.04 0.03 -0.15 -0.08 13 1 -0.13 -0.29 -0.03 0.07 0.06 -0.01 0.03 -0.39 -0.17 14 1 -0.15 -0.14 0.14 0.03 -0.01 -0.04 0.04 -0.13 0.05 15 1 -0.15 0.16 0.32 0.02 -0.10 -0.17 0.06 -0.13 0.08 16 8 0.00 -0.14 0.06 -0.07 -0.13 0.03 -0.07 -0.01 0.06 17 8 0.07 -0.04 0.03 -0.01 0.01 -0.02 -0.09 0.06 -0.08 18 1 0.15 -0.05 0.07 0.10 -0.01 0.04 0.00 0.04 -0.08 19 8 -0.05 -0.10 -0.02 0.01 0.05 0.01 0.01 0.05 0.11 20 8 0.09 -0.06 -0.03 -0.04 0.03 0.02 -0.16 0.10 0.05 16 17 18 A A A Frequencies -- 593.3434 828.2867 855.8580 Red. masses -- 4.1072 2.3105 2.2449 Frc consts -- 0.8519 0.9339 0.9688 IR Inten -- 4.0518 3.4871 3.6066 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.01 -0.01 -0.14 -0.15 0.03 -0.06 -0.23 -0.03 2 6 0.08 0.07 -0.03 -0.05 -0.07 0.04 -0.06 -0.04 0.05 3 1 -0.03 0.08 -0.05 -0.08 -0.03 0.00 0.19 0.12 -0.08 4 1 0.15 0.31 -0.13 -0.03 0.00 0.00 -0.14 -0.28 -0.04 5 6 0.18 -0.10 0.01 0.04 0.01 0.07 0.00 0.04 0.09 6 1 0.37 -0.13 0.07 -0.19 0.08 -0.05 0.04 0.18 -0.06 7 6 0.17 -0.12 0.03 0.11 0.07 0.12 0.04 -0.12 0.06 8 1 0.38 -0.12 0.06 -0.06 0.42 -0.28 -0.11 -0.04 -0.05 9 1 0.17 0.00 0.08 0.31 -0.43 -0.16 0.26 -0.21 -0.04 10 6 -0.13 0.05 0.05 0.08 -0.01 0.04 -0.08 0.05 -0.09 11 1 -0.29 0.11 0.10 -0.14 -0.03 0.07 0.01 -0.18 -0.18 12 6 -0.03 0.13 0.10 0.04 -0.08 -0.05 -0.05 0.10 0.01 13 1 0.02 0.21 0.12 -0.11 -0.01 -0.01 0.08 -0.29 -0.14 14 1 0.02 0.21 0.11 -0.08 -0.31 -0.27 0.06 0.32 0.43 15 1 0.01 0.06 -0.01 -0.08 0.08 0.04 0.11 -0.02 0.19 16 8 -0.08 0.00 0.03 0.03 0.04 -0.13 0.03 0.03 -0.12 17 8 -0.12 0.08 -0.09 -0.05 0.02 0.01 -0.04 0.02 0.01 18 1 -0.02 0.06 -0.08 -0.09 0.03 0.01 -0.09 0.03 0.02 19 8 -0.17 -0.09 -0.06 -0.13 0.02 -0.03 0.10 -0.04 0.04 20 8 0.12 -0.07 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.02 19 20 21 A A A Frequencies -- 893.0071 919.5049 964.3314 Red. masses -- 2.1128 1.6553 1.7564 Frc consts -- 0.9927 0.8246 0.9624 IR Inten -- 7.4282 1.2817 4.7669 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.17 -0.05 0.27 0.36 -0.01 0.40 0.27 -0.08 2 6 -0.07 -0.01 0.04 0.05 0.07 -0.08 -0.09 0.07 -0.05 3 1 0.27 0.15 -0.08 -0.07 -0.13 0.11 0.23 -0.02 0.08 4 1 -0.19 -0.39 -0.03 0.05 0.07 0.13 -0.26 -0.48 0.18 5 6 -0.03 0.07 0.01 -0.05 -0.04 -0.04 -0.09 0.05 -0.04 6 1 0.21 0.15 -0.03 -0.17 -0.13 0.03 -0.01 0.04 -0.01 7 6 0.00 -0.13 -0.07 -0.03 -0.07 0.09 0.15 -0.01 0.01 8 1 0.02 -0.37 0.19 -0.12 0.09 -0.11 0.32 0.10 -0.09 9 1 -0.06 0.17 0.09 -0.03 -0.35 -0.03 0.30 -0.03 -0.04 10 6 0.16 -0.03 -0.06 0.07 0.01 -0.06 -0.04 0.04 0.03 11 1 0.13 0.13 0.00 -0.02 -0.24 -0.13 -0.08 0.09 0.06 12 6 0.07 0.06 0.06 0.05 0.09 -0.01 -0.02 -0.06 -0.02 13 1 -0.09 0.19 0.13 -0.11 -0.28 -0.11 0.04 0.04 0.00 14 1 -0.07 -0.19 -0.18 -0.06 -0.09 0.11 0.02 0.02 -0.05 15 1 -0.10 0.30 0.17 0.00 0.29 0.43 0.01 -0.15 -0.18 16 8 0.00 0.00 -0.01 -0.01 -0.02 0.05 -0.03 -0.02 0.06 17 8 0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 18 1 -0.01 0.00 0.01 0.05 -0.01 0.00 0.05 -0.02 0.00 19 8 -0.12 0.03 -0.03 -0.03 0.01 0.00 0.01 -0.02 0.01 20 8 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1013.9260 1042.4807 1067.1716 Red. masses -- 3.7274 1.7803 2.6473 Frc consts -- 2.2577 1.1400 1.7763 IR Inten -- 6.5003 0.5508 18.0697 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.29 -0.02 -0.05 -0.20 -0.04 0.04 -0.06 -0.04 2 6 0.02 0.06 -0.07 -0.04 0.00 0.05 0.05 0.09 0.03 3 1 0.01 -0.08 0.08 0.18 0.17 -0.09 0.25 0.24 -0.10 4 1 0.02 0.02 0.11 -0.10 -0.19 -0.08 0.02 0.00 -0.08 5 6 -0.05 -0.06 0.08 0.03 0.00 -0.09 -0.04 -0.14 0.06 6 1 -0.22 -0.07 0.05 0.37 0.05 -0.08 0.07 -0.12 0.05 7 6 -0.05 -0.03 -0.02 -0.03 0.05 -0.01 -0.10 -0.08 0.04 8 1 -0.28 -0.17 0.10 0.34 0.17 -0.09 0.10 -0.04 0.01 9 1 0.27 0.15 -0.03 -0.43 -0.05 0.06 0.09 -0.02 0.01 10 6 0.00 0.03 -0.05 -0.03 0.03 0.08 -0.12 0.18 0.00 11 1 0.17 0.34 0.03 -0.14 -0.18 0.02 -0.09 0.38 0.07 12 6 0.00 -0.04 0.05 0.03 0.00 -0.08 0.11 -0.07 -0.05 13 1 0.04 0.31 0.16 -0.09 -0.31 -0.17 -0.21 0.01 0.02 14 1 0.03 0.00 -0.18 -0.06 -0.14 0.04 -0.10 -0.45 -0.40 15 1 -0.04 -0.08 -0.24 0.00 0.12 0.22 -0.14 0.25 0.06 16 8 0.27 -0.12 -0.03 0.11 -0.06 0.06 -0.05 0.05 -0.07 17 8 -0.25 0.10 0.02 -0.09 0.03 0.00 0.05 -0.02 0.00 18 1 0.07 0.04 0.07 0.07 0.00 0.02 -0.10 0.01 -0.02 19 8 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.03 0.02 20 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1143.4992 1160.0583 1172.4299 Red. masses -- 2.3662 2.1321 2.0925 Frc consts -- 1.8229 1.6905 1.6947 IR Inten -- 10.9263 28.8103 17.6760 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.16 0.05 0.34 0.26 -0.07 0.00 -0.03 -0.01 2 6 -0.05 -0.13 -0.08 -0.08 0.03 -0.08 -0.01 -0.01 0.00 3 1 -0.38 -0.45 0.20 0.13 -0.17 0.16 -0.01 -0.02 0.01 4 1 -0.02 -0.01 0.19 -0.17 -0.28 0.22 -0.02 -0.05 0.00 5 6 0.14 0.20 -0.01 0.14 -0.09 0.15 0.05 0.00 -0.05 6 1 0.24 0.16 0.06 0.49 -0.22 0.33 0.18 0.02 -0.04 7 6 0.00 -0.05 0.02 -0.09 0.09 -0.02 -0.06 -0.07 0.11 8 1 -0.24 -0.08 0.02 -0.06 0.04 0.04 -0.22 0.00 0.00 9 1 -0.11 -0.03 0.05 -0.07 0.15 0.00 -0.31 -0.32 0.07 10 6 -0.11 0.07 -0.04 0.03 -0.05 0.05 0.15 0.17 0.00 11 1 -0.23 0.15 0.01 0.10 -0.13 0.01 0.21 0.51 0.11 12 6 0.07 -0.02 0.00 -0.02 0.02 -0.02 -0.10 -0.06 -0.05 13 1 -0.15 0.06 0.06 0.03 -0.10 -0.06 0.20 -0.11 -0.12 14 1 -0.05 -0.23 -0.21 0.00 0.04 0.09 0.07 0.22 0.06 15 1 -0.12 0.21 0.05 0.04 -0.02 0.06 0.09 -0.33 -0.25 16 8 -0.01 -0.03 0.03 -0.03 0.01 -0.09 -0.02 0.00 0.02 17 8 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.07 -0.01 0.01 -0.07 0.01 -0.01 0.02 -0.01 -0.01 19 8 0.06 -0.03 0.02 -0.02 0.02 -0.01 -0.04 0.01 0.01 20 8 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.02 28 29 30 A A A Frequencies -- 1194.2339 1274.4241 1282.8835 Red. masses -- 2.2401 4.0387 1.7926 Frc consts -- 1.8823 3.8648 1.7382 IR Inten -- 5.5047 14.0081 1.3706 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.13 0.06 -0.02 0.07 0.03 0.04 -0.08 -0.04 2 6 0.04 -0.03 -0.04 0.02 0.00 -0.02 -0.02 0.01 0.02 3 1 -0.18 -0.12 0.04 -0.01 -0.01 0.00 0.04 0.03 0.00 4 1 0.11 0.20 0.07 0.03 0.05 0.06 -0.05 -0.09 -0.06 5 6 -0.08 0.09 0.12 -0.05 0.01 0.09 0.06 -0.03 -0.08 6 1 -0.32 0.02 0.15 -0.06 -0.11 0.22 -0.02 0.08 -0.22 7 6 0.04 -0.09 -0.11 0.04 -0.02 -0.02 -0.02 0.02 0.01 8 1 0.26 -0.25 0.10 0.35 0.05 -0.05 -0.52 -0.11 0.08 9 1 -0.02 0.21 0.05 -0.64 -0.18 0.11 0.52 0.16 -0.08 10 6 0.02 0.05 0.17 0.05 0.06 -0.05 -0.02 -0.04 0.10 11 1 0.05 0.21 0.23 -0.10 -0.16 -0.11 0.28 0.25 0.16 12 6 -0.01 0.02 -0.13 -0.05 -0.02 0.03 0.00 0.04 -0.06 13 1 -0.01 -0.43 -0.28 0.10 0.11 0.05 -0.05 -0.18 -0.12 14 1 -0.06 -0.06 0.16 0.06 0.15 -0.02 -0.06 -0.06 0.14 15 1 0.11 -0.02 0.18 -0.02 -0.10 -0.12 0.07 0.03 0.14 16 8 0.02 -0.01 -0.05 0.01 -0.01 -0.05 -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 -0.06 0.01 0.02 -0.10 0.02 0.01 0.10 -0.02 -0.01 19 8 -0.04 0.01 0.00 0.05 -0.19 -0.24 0.01 -0.07 -0.11 20 8 0.02 -0.02 -0.02 -0.05 0.18 0.23 -0.01 0.07 0.09 31 32 33 A A A Frequencies -- 1311.1799 1355.2860 1382.2238 Red. masses -- 1.2480 1.2658 1.1926 Frc consts -- 1.2641 1.3699 1.3424 IR Inten -- 1.4119 4.7055 0.4838 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.06 0.05 0.02 -0.08 -0.05 -0.14 -0.14 0.00 2 6 0.03 -0.04 -0.02 -0.02 0.03 0.00 0.02 0.03 0.04 3 1 -0.11 -0.05 -0.02 0.05 -0.03 0.07 -0.08 0.05 0.00 4 1 0.08 0.12 0.01 -0.06 -0.11 0.03 -0.05 -0.16 -0.05 5 6 -0.06 0.05 -0.01 0.09 0.00 0.01 -0.02 0.06 -0.06 6 1 0.41 0.08 0.03 -0.48 -0.01 -0.07 0.00 -0.57 0.60 7 6 -0.08 -0.03 0.06 0.03 -0.02 -0.02 0.04 0.00 0.02 8 1 0.44 0.18 -0.10 -0.02 -0.03 0.00 -0.08 0.03 -0.03 9 1 0.35 0.01 -0.05 -0.28 -0.05 0.06 -0.02 -0.03 0.02 10 6 -0.02 0.00 0.01 -0.07 0.05 0.03 -0.03 -0.03 -0.02 11 1 0.61 -0.08 -0.12 0.64 -0.30 -0.21 0.12 0.19 0.04 12 6 0.00 -0.01 0.01 0.02 0.00 0.03 0.01 0.01 -0.01 13 1 0.00 0.05 0.03 -0.06 -0.05 0.02 -0.04 0.02 0.00 14 1 0.02 0.02 0.00 -0.04 -0.13 -0.12 -0.02 -0.03 0.06 15 1 -0.03 0.02 -0.02 0.00 -0.04 -0.15 0.03 0.01 0.04 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 18 1 0.00 0.00 0.00 0.07 -0.02 0.00 0.37 -0.11 -0.01 19 8 -0.01 0.01 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1391.0829 1400.4182 1414.8907 Red. masses -- 1.2982 1.2690 1.2608 Frc consts -- 1.4802 1.4663 1.4872 IR Inten -- 3.6209 63.1044 5.4766 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 -0.03 0.01 -0.03 -0.02 0.37 0.38 0.12 2 6 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.07 -0.11 0.03 3 1 0.08 -0.03 0.05 0.04 -0.03 0.04 0.29 0.28 -0.31 4 1 -0.02 0.00 0.06 -0.01 0.01 0.04 0.11 0.45 -0.13 5 6 0.06 -0.01 0.03 0.06 0.00 0.02 -0.02 0.00 0.01 6 1 -0.27 0.11 -0.15 -0.22 0.10 -0.13 0.12 0.01 0.03 7 6 -0.01 0.01 0.02 -0.09 -0.03 -0.01 0.06 0.01 0.00 8 1 0.34 0.14 -0.07 0.27 0.03 -0.02 -0.14 -0.03 0.02 9 1 -0.23 -0.11 0.03 0.19 0.10 -0.04 -0.17 -0.08 0.03 10 6 -0.04 -0.11 -0.06 0.05 0.03 0.00 -0.03 -0.01 0.00 11 1 0.17 0.58 0.15 -0.25 -0.15 -0.01 0.13 0.08 0.00 12 6 0.01 -0.01 -0.05 -0.01 -0.02 0.00 0.01 0.01 0.00 13 1 -0.09 0.21 0.05 0.06 0.06 0.02 -0.05 -0.04 -0.01 14 1 0.07 0.13 0.28 0.04 0.07 0.00 -0.02 -0.05 0.00 15 1 -0.05 0.17 0.24 -0.02 0.00 0.02 0.01 0.00 -0.04 16 8 0.00 0.00 0.01 -0.02 0.05 0.00 -0.01 0.02 -0.01 17 8 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.00 18 1 -0.03 0.01 0.00 0.79 -0.22 -0.01 0.29 -0.08 -0.01 19 8 0.01 0.00 0.01 0.00 -0.01 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 37 38 39 A A A Frequencies -- 1426.2093 1429.3715 1482.6361 Red. masses -- 1.5121 1.3944 1.0862 Frc consts -- 1.8122 1.6785 1.4068 IR Inten -- 17.8235 37.6920 0.9078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.02 0.01 -0.14 -0.03 0.00 0.11 -0.18 -0.11 2 6 0.06 0.03 -0.04 0.03 0.02 -0.03 -0.01 0.01 0.00 3 1 -0.16 -0.10 0.07 -0.06 -0.08 0.07 0.11 -0.13 0.16 4 1 0.00 -0.15 0.15 0.00 -0.08 0.12 0.04 0.17 -0.04 5 6 -0.11 -0.07 0.05 -0.03 -0.03 0.03 -0.02 -0.01 0.01 6 1 0.39 0.27 -0.22 0.13 0.17 -0.15 0.05 0.03 -0.02 7 6 0.11 0.03 -0.01 0.01 0.03 0.01 0.03 -0.07 0.02 8 1 -0.34 -0.08 0.05 0.13 0.02 0.04 -0.18 0.37 -0.46 9 1 -0.26 -0.06 0.05 -0.10 -0.14 -0.03 -0.11 0.50 0.29 10 6 -0.03 0.02 0.02 -0.02 -0.08 -0.05 0.00 -0.01 -0.01 11 1 0.16 -0.05 -0.03 0.01 0.30 0.08 0.01 0.03 0.00 12 6 0.02 -0.05 -0.04 0.00 0.12 0.08 -0.02 0.01 0.00 13 1 -0.10 0.17 0.06 0.06 -0.46 -0.14 0.21 0.04 -0.02 14 1 0.10 0.13 0.17 -0.22 -0.29 -0.32 -0.05 -0.07 -0.12 15 1 -0.13 0.16 0.11 0.18 -0.24 -0.29 0.10 -0.07 0.16 16 8 0.00 0.04 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 17 8 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.38 -0.11 -0.01 0.21 -0.06 0.00 0.02 -0.01 0.00 19 8 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.2776 1496.4338 1508.0749 Red. masses -- 1.0546 1.0506 1.0542 Frc consts -- 1.3837 1.3862 1.4126 IR Inten -- 4.4261 4.3870 13.1204 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.44 0.28 -0.05 0.00 0.01 0.04 -0.08 -0.05 2 6 0.03 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 3 1 -0.15 0.32 -0.38 0.05 -0.01 0.01 0.04 -0.06 0.07 4 1 -0.07 -0.32 0.23 0.01 0.02 0.07 0.02 0.06 -0.01 5 6 0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 -0.10 0.00 -0.04 0.03 0.02 -0.01 0.05 0.02 0.00 7 6 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.03 -0.01 8 1 -0.04 0.13 -0.15 0.00 0.06 -0.08 0.05 -0.17 0.20 9 1 -0.02 0.18 0.09 0.00 0.08 0.04 0.00 -0.23 -0.12 10 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.03 0.02 0.00 11 1 0.00 0.00 0.00 -0.07 -0.06 -0.03 0.04 -0.05 -0.04 12 6 -0.01 0.00 -0.01 0.03 0.03 -0.02 -0.03 0.00 -0.03 13 1 0.17 0.09 0.00 -0.50 0.20 0.13 0.39 0.37 0.05 14 1 -0.05 -0.07 -0.06 -0.21 -0.35 0.53 -0.20 -0.31 -0.05 15 1 0.10 -0.07 0.16 0.23 -0.31 -0.24 0.35 -0.26 0.46 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 -0.01 0.00 0.00 0.02 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 43 44 45 A A A Frequencies -- 1509.8512 3026.1104 3057.3318 Red. masses -- 1.0505 1.0837 1.0384 Frc consts -- 1.4109 5.8468 5.7185 IR Inten -- 6.6645 28.7901 7.5938 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 -0.09 0.03 -0.01 0.01 -0.04 0.14 -0.23 0.54 2 6 -0.02 -0.01 -0.04 0.00 0.00 0.01 0.02 0.04 -0.01 3 1 0.58 -0.02 0.08 0.01 -0.05 -0.05 0.07 -0.43 -0.43 4 1 0.07 0.25 0.63 0.03 -0.01 0.00 -0.40 0.14 0.00 5 6 0.00 0.01 -0.04 0.01 -0.06 -0.06 0.00 0.00 0.00 6 1 -0.02 -0.09 0.06 -0.11 0.70 0.68 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 8 1 -0.04 -0.04 0.04 0.00 -0.06 -0.06 -0.01 0.11 0.11 9 1 0.06 -0.03 -0.03 0.00 0.01 -0.03 -0.06 0.09 -0.20 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 14 1 0.04 0.06 -0.04 0.05 -0.03 0.00 -0.02 0.01 0.00 15 1 -0.04 0.05 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.01 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 46 47 48 A A A Frequencies -- 3060.7659 3063.5519 3108.3558 Red. masses -- 1.0371 1.0586 1.0914 Frc consts -- 5.7243 5.8538 6.2126 IR Inten -- 13.5747 13.7518 1.5010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 -0.04 0.04 -0.06 0.15 0.01 -0.02 0.04 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.03 0.03 0.02 -0.13 -0.13 -0.01 0.04 0.04 4 1 0.03 -0.01 0.00 -0.13 0.04 0.00 -0.01 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 -0.01 0.04 0.04 0.00 -0.01 -0.01 0.01 -0.04 -0.03 7 6 0.00 0.00 0.00 -0.02 0.06 -0.02 0.00 0.02 0.05 8 1 0.00 0.03 0.03 0.05 -0.40 -0.39 0.05 -0.38 -0.35 9 1 -0.02 0.02 -0.06 0.19 -0.29 0.68 -0.08 0.12 -0.27 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 11 1 0.00 0.01 -0.02 -0.01 0.02 -0.06 0.12 -0.25 0.70 12 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 13 1 0.10 -0.24 0.64 0.01 -0.02 0.06 -0.02 0.05 -0.14 14 1 -0.43 0.24 -0.02 -0.04 0.02 0.00 -0.11 0.06 0.00 15 1 0.38 0.33 -0.13 0.03 0.03 -0.01 0.09 0.07 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3121.3852 3133.1619 3141.6547 Red. masses -- 1.0992 1.1024 1.1002 Frc consts -- 6.3097 6.3759 6.3979 IR Inten -- 2.9607 23.2525 21.6227 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.06 -0.13 0.16 -0.28 0.63 0.01 -0.01 0.03 2 6 0.00 0.00 0.02 -0.01 -0.01 -0.09 0.00 0.00 0.00 3 1 0.02 -0.11 -0.10 -0.07 0.47 0.44 0.00 0.03 0.02 4 1 -0.01 0.00 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 0.04 0.04 -0.01 0.07 0.06 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 -0.05 0.43 0.40 -0.02 0.11 0.10 -0.01 0.07 0.06 9 1 0.12 -0.19 0.41 0.03 -0.05 0.11 0.02 -0.04 0.08 10 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.03 11 1 0.08 -0.18 0.50 0.01 -0.02 0.04 0.06 -0.12 0.35 12 6 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.06 -0.06 13 1 -0.03 0.07 -0.20 -0.01 0.02 -0.06 0.09 -0.21 0.62 14 1 -0.14 0.07 0.00 -0.03 0.02 0.00 0.38 -0.21 0.00 15 1 0.13 0.11 -0.04 0.05 0.04 -0.01 -0.35 -0.29 0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.2315 3154.4658 3838.5048 Red. masses -- 1.1020 1.1015 1.0685 Frc consts -- 6.4352 6.4578 9.2759 IR Inten -- 14.0819 12.0685 36.3293 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.02 0.05 -0.09 0.24 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.03 -0.25 -0.25 0.00 0.00 0.00 4 1 -0.03 0.01 0.00 0.85 -0.27 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 -0.02 0.00 -0.03 -0.03 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 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.09 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.62 -0.37 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 15 1 0.50 0.44 -0.16 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 0.01 0.06 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.97 0.10 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 -- 684.737252171.578832336.42676 X 0.99954 0.03015 -0.00229 Y -0.03018 0.99949 -0.01027 Z 0.00198 0.01034 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12649 0.03989 0.03707 Rotational constants (GHZ): 2.63567 0.83107 0.77244 Zero-point vibrational energy 435365.1 (Joules/Mol) 104.05476 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.92 125.95 139.28 165.32 248.84 (Kelvin) 283.35 308.41 336.78 389.39 435.13 474.88 583.47 621.88 712.10 768.48 853.69 1191.72 1231.39 1284.84 1322.96 1387.46 1458.81 1499.90 1535.42 1645.24 1669.06 1686.86 1718.23 1833.61 1845.78 1886.49 1949.95 1988.71 2001.46 2014.89 2035.71 2051.99 2056.54 2133.18 2147.05 2153.03 2169.78 2172.34 4353.89 4398.81 4403.75 4407.76 4472.23 4490.97 4507.92 4520.13 4529.60 4538.57 5522.75 Zero-point correction= 0.165822 (Hartree/Particle) Thermal correction to Energy= 0.176932 Thermal correction to Enthalpy= 0.177876 Thermal correction to Gibbs Free Energy= 0.128053 Sum of electronic and zero-point Energies= -497.699572 Sum of electronic and thermal Energies= -497.688462 Sum of electronic and thermal Enthalpies= -497.687518 Sum of electronic and thermal Free Energies= -497.737341 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.026 38.535 104.862 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.631 Vibrational 109.249 32.573 33.239 Vibration 1 0.594 1.981 5.213 Vibration 2 0.601 1.958 3.714 Vibration 3 0.603 1.951 3.518 Vibration 4 0.608 1.937 3.184 Vibration 5 0.626 1.876 2.403 Vibration 6 0.636 1.844 2.161 Vibration 7 0.644 1.819 2.006 Vibration 8 0.654 1.789 1.847 Vibration 9 0.674 1.727 1.592 Vibration 10 0.694 1.669 1.403 Vibration 11 0.713 1.615 1.260 Vibration 12 0.771 1.458 0.943 Vibration 13 0.793 1.400 0.851 Vibration 14 0.851 1.261 0.671 Vibration 15 0.889 1.175 0.578 Vibration 16 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.125891D-58 -58.900004 -135.622272 Total V=0 0.235817D+18 17.372575 40.001831 Vib (Bot) 0.152905D-72 -72.815580 -167.664068 Vib (Bot) 1 0.505244D+01 0.703501 1.619871 Vib (Bot) 2 0.234978D+01 0.371026 0.854320 Vib (Bot) 3 0.212125D+01 0.326592 0.752006 Vib (Bot) 4 0.178055D+01 0.250555 0.576924 Vib (Bot) 5 0.116409D+01 0.065985 0.151937 Vib (Bot) 6 0.101364D+01 0.005884 0.013549 Vib (Bot) 7 0.924925D+00 -0.033894 -0.078043 Vib (Bot) 8 0.839917D+00 -0.075764 -0.174453 Vib (Bot) 9 0.713859D+00 -0.146388 -0.337070 Vib (Bot) 10 0.627956D+00 -0.202071 -0.465285 Vib (Bot) 11 0.566086D+00 -0.247117 -0.569009 Vib (Bot) 12 0.437724D+00 -0.358800 -0.826167 Vib (Bot) 13 0.402413D+00 -0.395328 -0.910277 Vib (Bot) 14 0.333562D+00 -0.476824 -1.097928 Vib (Bot) 15 0.298275D+00 -0.525383 -1.209740 Vib (Bot) 16 0.253380D+00 -0.596228 -1.372866 Vib (V=0) 0.286417D+04 3.456999 7.960035 Vib (V=0) 1 0.557712D+01 0.746410 1.718672 Vib (V=0) 2 0.290238D+01 0.462755 1.065532 Vib (V=0) 3 0.267938D+01 0.428035 0.985587 Vib (V=0) 4 0.234942D+01 0.370961 0.854170 Vib (V=0) 5 0.176692D+01 0.247218 0.569241 Vib (V=0) 6 0.163025D+01 0.212255 0.488734 Vib (V=0) 7 0.155142D+01 0.190730 0.439171 Vib (V=0) 8 0.147748D+01 0.169521 0.390336 Vib (V=0) 9 0.137155D+01 0.137211 0.315939 Vib (V=0) 10 0.130270D+01 0.114845 0.264440 Vib (V=0) 11 0.125528D+01 0.098742 0.227362 Vib (V=0) 12 0.116453D+01 0.066151 0.152319 Vib (V=0) 13 0.114182D+01 0.057599 0.132626 Vib (V=0) 14 0.110105D+01 0.041808 0.096266 Vib (V=0) 15 0.108221D+01 0.034311 0.079005 Vib (V=0) 16 0.106054D+01 0.025526 0.058775 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.667225D+06 5.824272 13.410883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002113 -0.000004725 0.000002009 2 6 0.000001115 -0.000001027 -0.000001844 3 1 0.000000255 -0.000001546 -0.000001822 4 1 -0.000003678 -0.000001573 -0.000000077 5 6 0.000005639 0.000008056 -0.000009153 6 1 -0.000002277 -0.000002800 -0.000000436 7 6 -0.000002510 0.000000682 0.000002285 8 1 -0.000000359 -0.000002984 -0.000000828 9 1 0.000001301 -0.000001819 -0.000000890 10 6 0.000007325 0.000000404 0.000007032 11 1 -0.000002259 0.000002515 -0.000002867 12 6 -0.000000442 -0.000001879 0.000001578 13 1 -0.000002152 0.000000794 0.000003556 14 1 -0.000000991 0.000000564 -0.000001481 15 1 0.000002258 0.000001135 0.000002693 16 8 0.000002638 -0.000002381 0.000002102 17 8 -0.000006864 -0.000002543 0.000001674 18 1 0.000002771 0.000005304 -0.000001127 19 8 0.000003614 -0.000017141 -0.000028789 20 8 -0.000003271 0.000020964 0.000026387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028789 RMS 0.000006876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032797 RMS 0.000003974 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 --- 0.00181 0.00208 0.00265 0.00354 0.00438 Eigenvalues --- 0.00470 0.01027 0.03354 0.03676 0.03901 Eigenvalues --- 0.04092 0.04371 0.04462 0.04513 0.04582 Eigenvalues --- 0.05422 0.05580 0.06823 0.06910 0.07345 Eigenvalues --- 0.11201 0.12446 0.12454 0.12907 0.13441 Eigenvalues --- 0.14301 0.14398 0.17819 0.18173 0.18520 Eigenvalues --- 0.18988 0.19317 0.21889 0.24665 0.27082 Eigenvalues --- 0.28645 0.29865 0.30386 0.31911 0.32921 Eigenvalues --- 0.33591 0.33977 0.34121 0.34220 0.34300 Eigenvalues --- 0.34506 0.34580 0.34838 0.35066 0.35077 Eigenvalues --- 0.35143 0.43410 0.52827 0.53654 Angle between quadratic step and forces= 80.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030326 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06031 0.00000 0.00000 0.00001 0.00001 2.06032 R2 2.05996 0.00000 0.00000 0.00000 0.00000 2.05997 R3 2.05516 0.00000 0.00000 0.00001 0.00001 2.05517 R4 2.86687 0.00001 0.00000 0.00003 0.00003 2.86691 R5 2.06985 0.00000 0.00000 -0.00001 -0.00001 2.06984 R6 2.87601 0.00000 0.00000 0.00000 0.00000 2.87601 R7 2.69381 0.00000 0.00000 -0.00002 -0.00002 2.69379 R8 2.06116 0.00000 0.00000 0.00001 0.00001 2.06117 R9 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R10 2.87498 0.00001 0.00000 0.00002 0.00002 2.87500 R11 2.05695 0.00000 0.00000 0.00002 0.00002 2.05697 R12 2.85671 0.00000 0.00000 0.00000 0.00000 2.85671 R13 2.76080 0.00000 0.00000 -0.00001 -0.00001 2.76080 R14 2.06058 0.00000 0.00000 0.00000 0.00000 2.06059 R15 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R16 2.05705 0.00000 0.00000 0.00001 0.00001 2.05706 R17 2.69247 0.00000 0.00000 0.00003 0.00003 2.69250 R18 1.81781 0.00001 0.00000 0.00001 0.00001 1.81782 R19 2.45645 -0.00003 0.00000 -0.00007 -0.00007 2.45638 A1 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A2 1.89252 0.00000 0.00000 -0.00002 -0.00002 1.89249 A3 1.92020 0.00000 0.00000 0.00004 0.00004 1.92024 A4 1.89901 0.00000 0.00000 -0.00001 -0.00001 1.89900 A5 1.92488 0.00000 0.00000 0.00000 0.00000 1.92488 A6 1.92950 0.00000 0.00000 0.00001 0.00001 1.92951 A7 1.91181 0.00000 0.00000 -0.00002 -0.00002 1.91179 A8 1.95406 0.00000 0.00000 0.00000 0.00000 1.95406 A9 1.95145 0.00000 0.00000 -0.00001 -0.00001 1.95144 A10 1.92316 0.00000 0.00000 0.00000 0.00000 1.92317 A11 1.88709 0.00000 0.00000 0.00000 0.00000 1.88709 A12 1.83410 0.00000 0.00000 0.00003 0.00003 1.83413 A13 1.90718 0.00000 0.00000 0.00001 0.00001 1.90719 A14 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A15 2.00053 0.00000 0.00000 -0.00001 -0.00001 2.00052 A16 1.87753 0.00000 0.00000 -0.00002 -0.00002 1.87751 A17 1.89331 0.00000 0.00000 0.00004 0.00004 1.89335 A18 1.89989 0.00000 0.00000 -0.00002 -0.00002 1.89988 A19 1.93019 0.00000 0.00000 -0.00001 -0.00001 1.93017 A20 2.00641 0.00000 0.00000 -0.00001 -0.00001 2.00640 A21 1.88612 0.00000 0.00000 0.00003 0.00003 1.88615 A22 1.94096 0.00000 0.00000 -0.00003 -0.00003 1.94093 A23 1.85032 0.00000 0.00000 0.00000 0.00000 1.85031 A24 1.84007 0.00000 0.00000 0.00003 0.00003 1.84010 A25 1.93879 0.00000 0.00000 0.00006 0.00006 1.93885 A26 1.91757 0.00000 0.00000 -0.00004 -0.00004 1.91753 A27 1.92852 0.00000 0.00000 -0.00001 -0.00001 1.92851 A28 1.89344 0.00000 0.00000 0.00001 0.00001 1.89344 A29 1.89761 0.00000 0.00000 -0.00001 -0.00001 1.89760 A30 1.88675 0.00000 0.00000 0.00000 0.00000 1.88675 A31 1.88725 0.00000 0.00000 -0.00002 -0.00002 1.88723 A32 1.76422 0.00000 0.00000 -0.00003 -0.00003 1.76419 A33 1.95795 0.00000 0.00000 0.00002 0.00002 1.95798 D1 -1.04658 0.00000 0.00000 -0.00001 -0.00001 -1.04658 D2 1.09221 0.00000 0.00000 -0.00002 -0.00002 1.09219 D3 -3.13810 0.00000 0.00000 0.00001 0.00001 -3.13809 D4 -3.13905 0.00000 0.00000 -0.00001 -0.00001 -3.13907 D5 -1.00026 0.00000 0.00000 -0.00002 -0.00002 -1.00029 D6 1.05261 0.00000 0.00000 0.00001 0.00001 1.05262 D7 1.04322 0.00000 0.00000 -0.00001 -0.00001 1.04321 D8 -3.10117 0.00000 0.00000 -0.00002 -0.00002 -3.10119 D9 -1.04830 0.00000 0.00000 0.00001 0.00001 -1.04829 D10 0.98253 0.00000 0.00000 -0.00002 -0.00002 0.98250 D11 -1.05323 0.00000 0.00000 -0.00001 -0.00001 -1.05323 D12 3.11146 0.00000 0.00000 0.00002 0.00002 3.11148 D13 3.11484 0.00000 0.00000 -0.00005 -0.00005 3.11479 D14 1.07909 0.00000 0.00000 -0.00003 -0.00003 1.07906 D15 -1.03941 0.00000 0.00000 0.00000 0.00000 -1.03941 D16 -1.13932 0.00000 0.00000 -0.00003 -0.00003 -1.13935 D17 3.10811 0.00000 0.00000 -0.00001 -0.00001 3.10810 D18 0.98962 0.00000 0.00000 0.00002 0.00002 0.98963 D19 1.13616 0.00000 0.00000 0.00015 0.00015 1.13631 D20 -0.96982 0.00000 0.00000 0.00018 0.00018 -0.96963 D21 -3.02348 0.00000 0.00000 0.00017 0.00017 -3.02332 D22 -1.16263 0.00000 0.00000 -0.00021 -0.00021 -1.16283 D23 1.05309 0.00000 0.00000 -0.00027 -0.00027 1.05282 D24 3.10242 0.00000 0.00000 -0.00021 -0.00021 3.10221 D25 0.97384 0.00000 0.00000 -0.00017 -0.00017 0.97367 D26 -3.09363 0.00000 0.00000 -0.00023 -0.00023 -3.09386 D27 -1.04429 0.00000 0.00000 -0.00018 -0.00018 -1.04447 D28 3.01201 0.00000 0.00000 -0.00019 -0.00019 3.01183 D29 -1.05546 0.00000 0.00000 -0.00025 -0.00025 -1.05570 D30 0.99388 0.00000 0.00000 -0.00020 -0.00020 0.99368 D31 0.91198 0.00000 0.00000 -0.00060 -0.00060 0.91137 D32 -1.18319 0.00000 0.00000 -0.00062 -0.00062 -1.18381 D33 3.01962 0.00000 0.00000 -0.00058 -0.00058 3.01904 D34 3.12219 0.00000 0.00000 -0.00065 -0.00065 3.12154 D35 1.02703 0.00000 0.00000 -0.00067 -0.00067 1.02636 D36 -1.05335 0.00000 0.00000 -0.00063 -0.00063 -1.05398 D37 -1.16325 0.00000 0.00000 -0.00066 -0.00066 -1.16391 D38 3.02477 0.00000 0.00000 -0.00067 -0.00067 3.02410 D39 0.94440 0.00000 0.00000 -0.00063 -0.00063 0.94377 D40 1.25174 0.00000 0.00000 -0.00020 -0.00020 1.25155 D41 -0.81801 0.00000 0.00000 -0.00020 -0.00020 -0.81821 D42 -2.87772 0.00000 0.00000 -0.00017 -0.00017 -2.87789 D43 1.99497 0.00000 0.00000 0.00029 0.00029 1.99526 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001672 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-6.727637D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4255 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5214 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5117 -DE/DX = 0.0 ! ! R13 R(10,19) 1.461 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4248 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6918 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4333 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0193 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8053 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2877 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5522 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5386 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9592 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8101 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1892 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1222 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.0864 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2733 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8181 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.6219 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5747 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4788 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8557 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.5915 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.9586 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.0669 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.209 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0153 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.4284 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.0845 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.8689 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.4961 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4859 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7248 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.103 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.1317 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.0826 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1823 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.9644 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.5792 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.7998 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.8544 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.3108 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.3102 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.7722 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.6842 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.0631 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.2945 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.3454 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.2736 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.4672 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.8272 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.5537 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.2783 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 178.0818 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 56.7008 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.0972 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.5665 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.2327 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -66.6136 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 60.3375 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 177.7558 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 55.7969 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -177.252 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -59.8337 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 172.5757 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -60.4732 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 56.9451 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.2524 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -67.7915 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.0117 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 178.8882 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 58.8443 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -60.3524 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.6493 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 173.3068 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.11 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 71.7197 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -46.8687 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -164.8812 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 16:47:55 2017.