Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224634/Gau-50498.inp" -scrdir="/scratch/7224634/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 50503. 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=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-r001.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.44464 1.55409 2.00361 6 -1.15048 0.75819 1.74492 1 -0.94855 -0.1088 2.38172 1 -2.16487 1.11101 1.9545 6 -1.01252 0.40958 0.26611 1 -1.33912 1.25217 -0.35669 6 0.41391 0.02405 -0.18566 1 0.38555 -0.23447 -1.24718 6 1.10506 -1.05875 0.63453 1 0.38892 -1.88128 0.75174 1 1.31461 -0.67399 1.64067 6 2.39836 -1.57309 -0.01001 1 3.13292 -0.76923 -0.13016 1 2.20215 -2.00313 -0.99987 1 2.85354 -2.35417 0.60934 8 -1.90691 -0.69236 0.06029 8 -2.00267 -0.93561 -1.3757 1 -2.94005 -0.71528 -1.52577 8 1.25182 1.23049 -0.08188 8 1.03696 2.08039 -1.07536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5256 estimate D2E/DX2 ! ! R5 R(5,6) 1.0975 estimate D2E/DX2 ! ! R6 R(5,7) 1.5451 estimate D2E/DX2 ! ! R7 R(5,16) 1.4341 estimate D2E/DX2 ! ! R8 R(7,8) 1.0929 estimate D2E/DX2 ! ! R9 R(7,9) 1.5241 estimate D2E/DX2 ! ! R10 R(7,19) 1.4725 estimate D2E/DX2 ! ! R11 R(9,10) 1.0969 estimate D2E/DX2 ! ! R12 R(9,11) 1.0974 estimate D2E/DX2 ! ! R13 R(9,12) 1.5338 estimate D2E/DX2 ! ! R14 R(12,13) 1.0955 estimate D2E/DX2 ! ! R15 R(12,14) 1.0969 estimate D2E/DX2 ! ! R16 R(12,15) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.4596 estimate D2E/DX2 ! ! R18 R(17,18) 0.9746 estimate D2E/DX2 ! ! R19 R(19,20) 1.325 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6287 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5425 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.6856 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3608 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.4864 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0698 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3481 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.0823 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.9696 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.4794 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.8374 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.0032 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6053 estimate D2E/DX2 ! ! A14 A(5,7,9) 116.0123 estimate D2E/DX2 ! ! A15 A(5,7,19) 107.4742 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.4947 estimate D2E/DX2 ! ! A17 A(8,7,19) 106.082 estimate D2E/DX2 ! ! A18 A(9,7,19) 106.6249 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.1089 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.3236 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.2328 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8346 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.1178 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.9892 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.4319 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.0907 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.5944 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9767 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.8466 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7509 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.0701 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.1911 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.3599 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -66.6907 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 55.1321 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 176.2036 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 172.9493 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -65.2279 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 55.8436 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 52.6692 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 174.492 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -64.4365 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 178.1989 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 51.7234 estimate D2E/DX2 ! ! D12 D(2,5,7,19) -67.4451 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -58.4405 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 175.084 estimate D2E/DX2 ! ! D15 D(6,5,7,19) 55.9155 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 59.9111 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -66.5643 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 174.2672 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 170.4499 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 52.3165 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -65.1951 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 47.8964 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -67.5106 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 169.4819 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -77.1137 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 167.4793 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 44.4719 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 167.5272 estimate D2E/DX2 ! ! D29 D(19,7,9,11) 52.1202 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -70.8873 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -76.5785 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 39.4528 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 158.4033 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.5624 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.8856 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.4896 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.5568 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 59.9952 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -59.6088 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -62.0764 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 177.4755 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 57.8715 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -114.8615 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.444641 1.554088 2.003610 2 6 0 -1.150483 0.758186 1.744921 3 1 0 -0.948553 -0.108797 2.381722 4 1 0 -2.164873 1.111009 1.954500 5 6 0 -1.012517 0.409575 0.266111 6 1 0 -1.339117 1.252171 -0.356692 7 6 0 0.413914 0.024046 -0.185662 8 1 0 0.385551 -0.234465 -1.247175 9 6 0 1.105062 -1.058750 0.634528 10 1 0 0.388920 -1.881283 0.751738 11 1 0 1.314606 -0.673994 1.640670 12 6 0 2.398360 -1.573088 -0.010012 13 1 0 3.132923 -0.769231 -0.130158 14 1 0 2.202153 -2.003128 -0.999870 15 1 0 2.853542 -2.354165 0.609336 16 8 0 -1.906912 -0.692361 0.060285 17 8 0 -2.002670 -0.935610 -1.375695 18 1 0 -2.940050 -0.715277 -1.525773 19 8 0 1.251817 1.230487 -0.081881 20 8 0 1.036955 2.080391 -1.075362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094803 0.000000 3 H 1.778225 1.094509 0.000000 4 H 1.777056 1.094255 1.774790 0.000000 5 C 2.156686 1.525596 2.179131 2.161155 0.000000 6 H 2.542099 2.167114 3.082805 2.458334 1.097506 7 C 2.805540 2.591033 2.909540 3.523056 1.545133 8 H 3.802071 3.506764 3.868400 4.308792 2.158568 9 C 3.332100 3.101889 2.858747 4.140369 2.603046 10 H 3.750171 3.212938 2.754521 4.113673 2.729082 11 H 2.861997 2.852836 2.447549 3.923200 2.911878 12 C 4.681512 4.594444 4.366505 5.646838 3.954906 13 H 4.769669 4.918993 4.837785 5.995644 4.327966 14 H 5.355389 5.137986 4.995058 6.123485 4.214018 15 H 5.300609 5.196970 4.758041 6.245109 4.764711 16 O 3.310783 2.348248 2.578385 2.628067 1.434075 17 O 4.477248 3.651494 3.989106 3.912181 2.342104 18 H 4.881970 4.008875 4.427459 4.006060 2.862084 19 O 2.707759 3.054721 3.564358 3.979308 2.433558 20 O 3.457194 3.806193 4.548210 4.513476 2.965048 6 7 8 9 10 6 H 0.000000 7 C 2.147245 0.000000 8 H 2.444898 1.092905 0.000000 9 C 3.506691 1.524088 2.176683 0.000000 10 H 3.746100 2.123587 2.589918 1.096886 0.000000 11 H 3.839507 2.152671 3.065286 1.097391 1.761999 12 C 4.697979 2.553373 2.715490 1.533817 2.170967 13 H 4.912894 2.832910 3.013595 2.186501 3.089329 14 H 4.852962 2.823149 2.547424 2.183281 2.524043 15 H 5.614023 3.498527 3.745763 2.176216 2.513614 16 O 2.068203 2.441303 2.678527 3.088039 2.676282 17 O 2.503009 2.859545 2.492332 3.703263 3.337660 18 H 2.792953 3.686675 3.371709 4.598674 4.198651 19 O 2.605558 1.472532 2.062622 2.403203 3.335060 20 O 2.616898 2.325575 2.410893 3.575272 4.410567 11 12 13 14 15 11 H 0.000000 12 C 2.169711 0.000000 13 H 2.539917 1.095538 0.000000 14 H 3.086550 1.096928 1.773481 0.000000 15 H 2.500989 1.095839 1.771135 1.771180 0.000000 16 O 3.588333 4.394996 5.044018 4.441447 5.071979 17 O 4.491238 4.651939 5.287094 4.354466 5.434652 18 H 5.303788 5.615335 6.231505 5.327043 6.388298 19 O 2.568691 3.029812 2.745863 3.493152 3.986607 20 O 3.878216 4.041819 3.661535 4.247177 5.079713 16 17 18 19 20 16 O 0.000000 17 O 1.459582 0.000000 18 H 1.893008 0.974552 0.000000 19 O 3.700692 4.117963 4.841753 0.000000 20 O 4.200500 4.292526 4.882131 1.324955 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.444641 1.554088 2.003610 2 6 0 -1.150483 0.758186 1.744921 3 1 0 -0.948553 -0.108797 2.381722 4 1 0 -2.164873 1.111008 1.954500 5 6 0 -1.012517 0.409575 0.266111 6 1 0 -1.339117 1.252171 -0.356692 7 6 0 0.413914 0.024046 -0.185662 8 1 0 0.385551 -0.234465 -1.247175 9 6 0 1.105062 -1.058750 0.634528 10 1 0 0.388921 -1.881283 0.751738 11 1 0 1.314606 -0.673994 1.640670 12 6 0 2.398361 -1.573087 -0.010012 13 1 0 3.132923 -0.769230 -0.130158 14 1 0 2.202154 -2.003127 -0.999870 15 1 0 2.853543 -2.354164 0.609336 16 8 0 -1.906912 -0.692362 0.060285 17 8 0 -2.002670 -0.935611 -1.375695 18 1 0 -2.940050 -0.715278 -1.525773 19 8 0 1.251817 1.230487 -0.081881 20 8 0 1.036954 2.080391 -1.075362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6931356 1.1600655 0.9964833 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.0662340922 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.0542340917 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.861933674 A.U. after 19 cycles NFock= 19 Conv=0.69D-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 -- -19.37236 -19.32838 -19.32512 -19.32297 -10.36060 Alpha occ. eigenvalues -- -10.35628 -10.29966 -10.29412 -10.28304 -1.29160 Alpha occ. eigenvalues -- -1.23300 -1.03615 -0.98944 -0.88123 -0.85709 Alpha occ. eigenvalues -- -0.78960 -0.72825 -0.67977 -0.63494 -0.62307 Alpha occ. eigenvalues -- -0.59876 -0.58765 -0.55982 -0.54948 -0.53020 Alpha occ. eigenvalues -- -0.52158 -0.49898 -0.48825 -0.47460 -0.45993 Alpha occ. eigenvalues -- -0.44971 -0.43922 -0.42282 -0.41269 -0.38185 Alpha occ. eigenvalues -- -0.37095 -0.35416 Alpha virt. eigenvalues -- 0.02834 0.03325 0.03561 0.04547 0.05211 Alpha virt. eigenvalues -- 0.05520 0.06056 0.06312 0.06853 0.07558 Alpha virt. eigenvalues -- 0.08019 0.08335 0.10214 0.10928 0.11419 Alpha virt. eigenvalues -- 0.11544 0.12205 0.12246 0.12851 0.12975 Alpha virt. eigenvalues -- 0.13521 0.13704 0.14266 0.14944 0.15106 Alpha virt. eigenvalues -- 0.15395 0.15987 0.16659 0.17012 0.17520 Alpha virt. eigenvalues -- 0.18361 0.18824 0.19115 0.20092 0.20244 Alpha virt. eigenvalues -- 0.20828 0.21631 0.22463 0.22603 0.23215 Alpha virt. eigenvalues -- 0.23548 0.24064 0.24831 0.24925 0.25339 Alpha virt. eigenvalues -- 0.25748 0.26198 0.27311 0.27754 0.27933 Alpha virt. eigenvalues -- 0.28048 0.28874 0.29440 0.30094 0.30742 Alpha virt. eigenvalues -- 0.30983 0.31392 0.31850 0.31996 0.33077 Alpha virt. eigenvalues -- 0.33620 0.34140 0.34746 0.35249 0.36188 Alpha virt. eigenvalues -- 0.36429 0.36795 0.37314 0.37683 0.38044 Alpha virt. eigenvalues -- 0.38378 0.38719 0.39163 0.39322 0.39986 Alpha virt. eigenvalues -- 0.40128 0.40254 0.41047 0.41652 0.42388 Alpha virt. eigenvalues -- 0.42673 0.42851 0.43500 0.44090 0.44577 Alpha virt. eigenvalues -- 0.45456 0.46129 0.46318 0.46607 0.46804 Alpha virt. eigenvalues -- 0.47628 0.48139 0.48748 0.49025 0.49626 Alpha virt. eigenvalues -- 0.49930 0.50592 0.51968 0.52327 0.53239 Alpha virt. eigenvalues -- 0.53573 0.54039 0.54284 0.54812 0.55608 Alpha virt. eigenvalues -- 0.56063 0.56559 0.57059 0.57551 0.58184 Alpha virt. eigenvalues -- 0.58856 0.59202 0.59964 0.60609 0.61126 Alpha virt. eigenvalues -- 0.61687 0.62231 0.62995 0.64354 0.65422 Alpha virt. eigenvalues -- 0.65852 0.66488 0.67529 0.68700 0.69694 Alpha virt. eigenvalues -- 0.70439 0.71759 0.72018 0.72741 0.73511 Alpha virt. eigenvalues -- 0.73936 0.74904 0.75688 0.75995 0.76174 Alpha virt. eigenvalues -- 0.76562 0.77283 0.78562 0.78808 0.79902 Alpha virt. eigenvalues -- 0.80628 0.80763 0.81113 0.82054 0.82416 Alpha virt. eigenvalues -- 0.83033 0.83687 0.84314 0.85003 0.85279 Alpha virt. eigenvalues -- 0.85703 0.86330 0.87142 0.88274 0.89099 Alpha virt. eigenvalues -- 0.89505 0.90593 0.91256 0.91470 0.92088 Alpha virt. eigenvalues -- 0.92215 0.93032 0.93426 0.94400 0.94686 Alpha virt. eigenvalues -- 0.94913 0.95919 0.96635 0.97222 0.97777 Alpha virt. eigenvalues -- 0.98444 0.99006 0.99491 0.99921 1.00793 Alpha virt. eigenvalues -- 1.01169 1.01967 1.02786 1.03496 1.03871 Alpha virt. eigenvalues -- 1.04549 1.05999 1.06048 1.06654 1.07437 Alpha virt. eigenvalues -- 1.08144 1.09302 1.09880 1.10062 1.10526 Alpha virt. eigenvalues -- 1.11639 1.12118 1.12725 1.12876 1.13715 Alpha virt. eigenvalues -- 1.14828 1.15049 1.16073 1.16935 1.17517 Alpha virt. eigenvalues -- 1.19108 1.19620 1.20452 1.20941 1.21252 Alpha virt. eigenvalues -- 1.22142 1.23081 1.23774 1.24412 1.25315 Alpha virt. eigenvalues -- 1.25837 1.26629 1.26917 1.28108 1.29803 Alpha virt. eigenvalues -- 1.30517 1.31339 1.32480 1.32993 1.33185 Alpha virt. eigenvalues -- 1.34108 1.34754 1.35653 1.36656 1.37001 Alpha virt. eigenvalues -- 1.38124 1.39314 1.40496 1.41108 1.43354 Alpha virt. eigenvalues -- 1.43764 1.44465 1.45597 1.46264 1.46721 Alpha virt. eigenvalues -- 1.47492 1.48413 1.48989 1.49959 1.50556 Alpha virt. eigenvalues -- 1.50643 1.51927 1.52165 1.52848 1.53313 Alpha virt. eigenvalues -- 1.54044 1.54474 1.55385 1.55994 1.56945 Alpha virt. eigenvalues -- 1.57453 1.57636 1.58736 1.59541 1.60106 Alpha virt. eigenvalues -- 1.61005 1.62041 1.62303 1.64076 1.64467 Alpha virt. eigenvalues -- 1.65046 1.65966 1.66453 1.66737 1.67482 Alpha virt. eigenvalues -- 1.68048 1.69588 1.70938 1.71333 1.71984 Alpha virt. eigenvalues -- 1.72875 1.73392 1.73992 1.75248 1.75711 Alpha virt. eigenvalues -- 1.76785 1.77958 1.78970 1.79865 1.80714 Alpha virt. eigenvalues -- 1.81387 1.82473 1.83684 1.83879 1.84241 Alpha virt. eigenvalues -- 1.85303 1.85942 1.87016 1.87760 1.89445 Alpha virt. eigenvalues -- 1.90788 1.91595 1.92725 1.93877 1.94956 Alpha virt. eigenvalues -- 1.95663 1.96091 1.96953 1.97340 1.97505 Alpha virt. eigenvalues -- 1.99589 2.00108 2.02185 2.03154 2.04374 Alpha virt. eigenvalues -- 2.06130 2.06288 2.08552 2.09191 2.10520 Alpha virt. eigenvalues -- 2.10993 2.12623 2.12904 2.13355 2.14314 Alpha virt. eigenvalues -- 2.14807 2.15258 2.16517 2.17632 2.18070 Alpha virt. eigenvalues -- 2.19627 2.20352 2.21694 2.22573 2.23423 Alpha virt. eigenvalues -- 2.24533 2.25764 2.26435 2.27722 2.28601 Alpha virt. eigenvalues -- 2.29751 2.30942 2.32116 2.32845 2.33364 Alpha virt. eigenvalues -- 2.35498 2.36327 2.38255 2.39153 2.40126 Alpha virt. eigenvalues -- 2.41531 2.42751 2.43647 2.45912 2.46096 Alpha virt. eigenvalues -- 2.48496 2.48923 2.52002 2.52953 2.53446 Alpha virt. eigenvalues -- 2.56000 2.58908 2.59869 2.60875 2.62480 Alpha virt. eigenvalues -- 2.63542 2.64730 2.68828 2.70112 2.72028 Alpha virt. eigenvalues -- 2.74491 2.75772 2.77056 2.78399 2.79132 Alpha virt. eigenvalues -- 2.80807 2.83471 2.85053 2.86118 2.88292 Alpha virt. eigenvalues -- 2.90602 2.91296 2.92904 2.96892 2.97657 Alpha virt. eigenvalues -- 3.02816 3.03643 3.04731 3.06183 3.08428 Alpha virt. eigenvalues -- 3.11541 3.13138 3.15780 3.16399 3.19671 Alpha virt. eigenvalues -- 3.20621 3.23265 3.24037 3.24298 3.26833 Alpha virt. eigenvalues -- 3.27787 3.31573 3.32777 3.33486 3.36614 Alpha virt. eigenvalues -- 3.37051 3.38269 3.40104 3.41256 3.42789 Alpha virt. eigenvalues -- 3.43932 3.45136 3.45740 3.47635 3.48138 Alpha virt. eigenvalues -- 3.49139 3.50602 3.50882 3.52134 3.54162 Alpha virt. eigenvalues -- 3.54800 3.57079 3.58232 3.58629 3.61656 Alpha virt. eigenvalues -- 3.61992 3.63498 3.64787 3.65479 3.66499 Alpha virt. eigenvalues -- 3.67964 3.69096 3.69797 3.72256 3.73358 Alpha virt. eigenvalues -- 3.74439 3.74841 3.75464 3.77135 3.78588 Alpha virt. eigenvalues -- 3.79720 3.80964 3.82096 3.83218 3.85083 Alpha virt. eigenvalues -- 3.85818 3.87357 3.89654 3.90617 3.91580 Alpha virt. eigenvalues -- 3.94084 3.97566 3.98807 3.99848 4.00839 Alpha virt. eigenvalues -- 4.01352 4.02431 4.03064 4.03996 4.04861 Alpha virt. eigenvalues -- 4.06522 4.06770 4.09254 4.10476 4.11547 Alpha virt. eigenvalues -- 4.12912 4.13730 4.15689 4.15883 4.16967 Alpha virt. eigenvalues -- 4.18913 4.21224 4.22293 4.23254 4.24541 Alpha virt. eigenvalues -- 4.27637 4.29386 4.30094 4.32778 4.33078 Alpha virt. eigenvalues -- 4.35827 4.36532 4.38911 4.39842 4.41799 Alpha virt. eigenvalues -- 4.42548 4.44238 4.45035 4.46765 4.48578 Alpha virt. eigenvalues -- 4.49660 4.51622 4.52453 4.52943 4.54448 Alpha virt. eigenvalues -- 4.55481 4.59305 4.59620 4.60523 4.61515 Alpha virt. eigenvalues -- 4.62062 4.63088 4.65796 4.66578 4.67680 Alpha virt. eigenvalues -- 4.70949 4.71754 4.73292 4.74253 4.76745 Alpha virt. eigenvalues -- 4.79078 4.82462 4.83648 4.86331 4.87778 Alpha virt. eigenvalues -- 4.89011 4.91343 4.91990 4.93760 4.95348 Alpha virt. eigenvalues -- 4.97113 4.98040 4.98834 5.01454 5.02186 Alpha virt. eigenvalues -- 5.04519 5.06614 5.07017 5.08332 5.10626 Alpha virt. eigenvalues -- 5.11268 5.13743 5.15115 5.17053 5.17472 Alpha virt. eigenvalues -- 5.18347 5.19521 5.23008 5.23671 5.26063 Alpha virt. eigenvalues -- 5.26562 5.27579 5.30406 5.30863 5.35355 Alpha virt. eigenvalues -- 5.37581 5.39882 5.40454 5.43198 5.45351 Alpha virt. eigenvalues -- 5.46970 5.52081 5.53261 5.54023 5.56489 Alpha virt. eigenvalues -- 5.57963 5.61355 5.65258 5.69673 5.71604 Alpha virt. eigenvalues -- 5.73253 5.75810 5.81550 5.83841 5.84993 Alpha virt. eigenvalues -- 5.87632 5.91353 5.92819 5.95214 5.96454 Alpha virt. eigenvalues -- 5.97749 5.99109 6.03344 6.06683 6.07772 Alpha virt. eigenvalues -- 6.13280 6.21426 6.23604 6.23984 6.26555 Alpha virt. eigenvalues -- 6.27988 6.30914 6.37043 6.42498 6.43634 Alpha virt. eigenvalues -- 6.45713 6.48841 6.49832 6.50894 6.51913 Alpha virt. eigenvalues -- 6.55312 6.56900 6.59881 6.61053 6.64388 Alpha virt. eigenvalues -- 6.65909 6.66493 6.69647 6.72018 6.73997 Alpha virt. eigenvalues -- 6.77826 6.78592 6.79708 6.84937 6.86121 Alpha virt. eigenvalues -- 6.90042 6.93612 6.95685 6.98043 6.98440 Alpha virt. eigenvalues -- 7.03987 7.06569 7.08814 7.11887 7.15348 Alpha virt. eigenvalues -- 7.19174 7.21085 7.21560 7.27632 7.29175 Alpha virt. eigenvalues -- 7.36232 7.43548 7.46279 7.54311 7.65984 Alpha virt. eigenvalues -- 7.79476 7.82091 7.92810 8.13119 8.30870 Alpha virt. eigenvalues -- 8.31416 13.30856 14.74884 15.24006 15.36643 Alpha virt. eigenvalues -- 17.21216 17.49486 17.76610 18.03242 18.64733 Beta occ. eigenvalues -- -19.36369 -19.32829 -19.32297 -19.30812 -10.36030 Beta occ. eigenvalues -- -10.35661 -10.29963 -10.29412 -10.28303 -1.26320 Beta occ. eigenvalues -- -1.23278 -1.03521 -0.96246 -0.86873 -0.85609 Beta occ. eigenvalues -- -0.78444 -0.72775 -0.67586 -0.62972 -0.61041 Beta occ. eigenvalues -- -0.59219 -0.57477 -0.55495 -0.52980 -0.52320 Beta occ. eigenvalues -- -0.49639 -0.49032 -0.48768 -0.47165 -0.45717 Beta occ. eigenvalues -- -0.44666 -0.43689 -0.42163 -0.40186 -0.36995 Beta occ. eigenvalues -- -0.34942 Beta virt. eigenvalues -- -0.03623 0.02843 0.03328 0.03577 0.04573 Beta virt. eigenvalues -- 0.05211 0.05573 0.06101 0.06330 0.06854 Beta virt. eigenvalues -- 0.07574 0.08032 0.08383 0.10241 0.10944 Beta virt. eigenvalues -- 0.11468 0.11568 0.12249 0.12320 0.12884 Beta virt. eigenvalues -- 0.13142 0.13575 0.13952 0.14312 0.14969 Beta virt. eigenvalues -- 0.15157 0.15473 0.16062 0.16694 0.17166 Beta virt. eigenvalues -- 0.17549 0.18489 0.19046 0.19154 0.20161 Beta virt. eigenvalues -- 0.20426 0.20975 0.21870 0.22496 0.22877 Beta virt. eigenvalues -- 0.23438 0.23819 0.24137 0.24868 0.24995 Beta virt. eigenvalues -- 0.25425 0.25805 0.26248 0.27487 0.27863 Beta virt. eigenvalues -- 0.28005 0.28279 0.28965 0.29484 0.30216 Beta virt. eigenvalues -- 0.30788 0.31105 0.31491 0.31868 0.32076 Beta virt. eigenvalues -- 0.33102 0.33641 0.34159 0.34804 0.35275 Beta virt. eigenvalues -- 0.36207 0.36524 0.36824 0.37363 0.37707 Beta virt. eigenvalues -- 0.38062 0.38446 0.38779 0.39221 0.39364 Beta virt. eigenvalues -- 0.40001 0.40149 0.40339 0.41052 0.41662 Beta virt. eigenvalues -- 0.42409 0.42695 0.42902 0.43522 0.44123 Beta virt. eigenvalues -- 0.44612 0.45479 0.46143 0.46390 0.46663 Beta virt. eigenvalues -- 0.46823 0.47681 0.48190 0.48775 0.49056 Beta virt. eigenvalues -- 0.49638 0.49950 0.50629 0.52032 0.52338 Beta virt. eigenvalues -- 0.53253 0.53600 0.54089 0.54302 0.54858 Beta virt. eigenvalues -- 0.55626 0.56085 0.56625 0.57131 0.57583 Beta virt. eigenvalues -- 0.58232 0.58869 0.59213 0.59992 0.60640 Beta virt. eigenvalues -- 0.61152 0.61830 0.62280 0.63099 0.64453 Beta virt. eigenvalues -- 0.65477 0.65875 0.66574 0.67587 0.68810 Beta virt. eigenvalues -- 0.69726 0.70463 0.71806 0.72106 0.72830 Beta virt. eigenvalues -- 0.73571 0.74047 0.74998 0.75866 0.76064 Beta virt. eigenvalues -- 0.76216 0.76657 0.77481 0.78565 0.78835 Beta virt. eigenvalues -- 0.79923 0.80742 0.80881 0.81227 0.82348 Beta virt. eigenvalues -- 0.82525 0.83241 0.83708 0.84387 0.85035 Beta virt. eigenvalues -- 0.85376 0.85791 0.86387 0.87171 0.88303 Beta virt. eigenvalues -- 0.89199 0.89543 0.90733 0.91282 0.91590 Beta virt. eigenvalues -- 0.92134 0.92265 0.93173 0.93578 0.94443 Beta virt. eigenvalues -- 0.94746 0.95095 0.96073 0.96709 0.97314 Beta virt. eigenvalues -- 0.97839 0.98526 0.99074 0.99537 0.99969 Beta virt. eigenvalues -- 1.00879 1.01214 1.02039 1.02833 1.03622 Beta virt. eigenvalues -- 1.03915 1.04667 1.06063 1.06166 1.06722 Beta virt. eigenvalues -- 1.07477 1.08256 1.09349 1.09919 1.10174 Beta virt. eigenvalues -- 1.10576 1.11719 1.12177 1.12783 1.12924 Beta virt. eigenvalues -- 1.13739 1.14868 1.15079 1.16262 1.16985 Beta virt. eigenvalues -- 1.17587 1.19155 1.19626 1.20531 1.20987 Beta virt. eigenvalues -- 1.21293 1.22240 1.23127 1.23807 1.24488 Beta virt. eigenvalues -- 1.25423 1.25905 1.26690 1.26978 1.28171 Beta virt. eigenvalues -- 1.29847 1.30552 1.31399 1.32539 1.33008 Beta virt. eigenvalues -- 1.33271 1.34186 1.34818 1.35704 1.36710 Beta virt. eigenvalues -- 1.37047 1.38167 1.39356 1.40582 1.41168 Beta virt. eigenvalues -- 1.43432 1.43885 1.44564 1.45686 1.46428 Beta virt. eigenvalues -- 1.46876 1.47658 1.48570 1.49211 1.50069 Beta virt. eigenvalues -- 1.50685 1.50735 1.51965 1.52221 1.52944 Beta virt. eigenvalues -- 1.53358 1.54110 1.54541 1.55479 1.56087 Beta virt. eigenvalues -- 1.57021 1.57487 1.57695 1.58809 1.59573 Beta virt. eigenvalues -- 1.60153 1.61049 1.62076 1.62362 1.64109 Beta virt. eigenvalues -- 1.64582 1.65123 1.66032 1.66485 1.66828 Beta virt. eigenvalues -- 1.67569 1.68142 1.69633 1.71018 1.71614 Beta virt. eigenvalues -- 1.72033 1.72918 1.73440 1.74095 1.75346 Beta virt. eigenvalues -- 1.75770 1.76841 1.78013 1.79081 1.79886 Beta virt. eigenvalues -- 1.80785 1.81498 1.82545 1.83845 1.83958 Beta virt. eigenvalues -- 1.84317 1.85345 1.86024 1.87069 1.87858 Beta virt. eigenvalues -- 1.89493 1.90852 1.91740 1.92934 1.93973 Beta virt. eigenvalues -- 1.95018 1.95731 1.96143 1.97045 1.97457 Beta virt. eigenvalues -- 1.97673 1.99723 2.00262 2.02501 2.03261 Beta virt. eigenvalues -- 2.04534 2.06279 2.06632 2.08664 2.09498 Beta virt. eigenvalues -- 2.10723 2.11523 2.12956 2.13535 2.13859 Beta virt. eigenvalues -- 2.14741 2.15031 2.15528 2.16982 2.18070 Beta virt. eigenvalues -- 2.18377 2.20093 2.20711 2.22057 2.22874 Beta virt. eigenvalues -- 2.23673 2.24719 2.26253 2.26733 2.28094 Beta virt. eigenvalues -- 2.28854 2.30020 2.31320 2.32254 2.33019 Beta virt. eigenvalues -- 2.33640 2.35632 2.36471 2.38473 2.39410 Beta virt. eigenvalues -- 2.40418 2.41674 2.43129 2.43931 2.46095 Beta virt. eigenvalues -- 2.46345 2.48989 2.49272 2.52352 2.53295 Beta virt. eigenvalues -- 2.53754 2.56187 2.59151 2.60208 2.60999 Beta virt. eigenvalues -- 2.62599 2.63740 2.64920 2.69040 2.70206 Beta virt. eigenvalues -- 2.72287 2.74620 2.75909 2.77422 2.78628 Beta virt. eigenvalues -- 2.79478 2.80953 2.83630 2.85250 2.86322 Beta virt. eigenvalues -- 2.88471 2.91079 2.91486 2.93071 2.97088 Beta virt. eigenvalues -- 2.97819 3.03145 3.03856 3.04989 3.06269 Beta virt. eigenvalues -- 3.08910 3.11753 3.13284 3.15923 3.16539 Beta virt. eigenvalues -- 3.19724 3.20871 3.23517 3.24294 3.24560 Beta virt. eigenvalues -- 3.26954 3.28166 3.31613 3.32979 3.33662 Beta virt. eigenvalues -- 3.36816 3.37880 3.38370 3.40205 3.41499 Beta virt. eigenvalues -- 3.42980 3.43978 3.45184 3.45794 3.47699 Beta virt. eigenvalues -- 3.48208 3.49244 3.50733 3.50968 3.52194 Beta virt. eigenvalues -- 3.54236 3.54880 3.57089 3.58254 3.58788 Beta virt. eigenvalues -- 3.61696 3.62042 3.63572 3.64842 3.65595 Beta virt. eigenvalues -- 3.66536 3.68005 3.69136 3.69857 3.72282 Beta virt. eigenvalues -- 3.73434 3.74487 3.74873 3.75490 3.77163 Beta virt. eigenvalues -- 3.78628 3.79779 3.80993 3.82129 3.83293 Beta virt. eigenvalues -- 3.85145 3.85874 3.87445 3.89733 3.90666 Beta virt. eigenvalues -- 3.91620 3.94122 3.97624 3.98865 3.99930 Beta virt. eigenvalues -- 4.00912 4.01446 4.02495 4.03092 4.04118 Beta virt. eigenvalues -- 4.05011 4.06693 4.06849 4.09331 4.10587 Beta virt. eigenvalues -- 4.11692 4.13017 4.13769 4.15836 4.15946 Beta virt. eigenvalues -- 4.17129 4.19059 4.21338 4.22466 4.23338 Beta virt. eigenvalues -- 4.24580 4.27704 4.29646 4.30124 4.33105 Beta virt. eigenvalues -- 4.33559 4.36591 4.36701 4.39050 4.40330 Beta virt. eigenvalues -- 4.41967 4.42636 4.44286 4.45206 4.47108 Beta virt. eigenvalues -- 4.48702 4.49827 4.51855 4.52590 4.53713 Beta virt. eigenvalues -- 4.54820 4.55673 4.59365 4.59791 4.60707 Beta virt. eigenvalues -- 4.61607 4.62235 4.63869 4.66507 4.66834 Beta virt. eigenvalues -- 4.67888 4.71051 4.72328 4.73424 4.74369 Beta virt. eigenvalues -- 4.76910 4.79152 4.82544 4.84097 4.86449 Beta virt. eigenvalues -- 4.87880 4.89342 4.91706 4.92040 4.93910 Beta virt. eigenvalues -- 4.95527 4.97170 4.98076 4.99011 5.01528 Beta virt. eigenvalues -- 5.02235 5.04606 5.06698 5.07078 5.08367 Beta virt. eigenvalues -- 5.10660 5.11297 5.13800 5.15169 5.17141 Beta virt. eigenvalues -- 5.17557 5.18376 5.19554 5.23079 5.23702 Beta virt. eigenvalues -- 5.26121 5.26611 5.27703 5.30499 5.30898 Beta virt. eigenvalues -- 5.35404 5.37612 5.39950 5.40505 5.43237 Beta virt. eigenvalues -- 5.45399 5.47018 5.52110 5.53315 5.54058 Beta virt. eigenvalues -- 5.56510 5.58050 5.61433 5.65326 5.69754 Beta virt. eigenvalues -- 5.71634 5.73561 5.75925 5.82253 5.84319 Beta virt. eigenvalues -- 5.85040 5.88244 5.91589 5.93301 5.95961 Beta virt. eigenvalues -- 5.96506 5.98375 5.99408 6.03933 6.06742 Beta virt. eigenvalues -- 6.08570 6.13402 6.23721 6.24856 6.26152 Beta virt. eigenvalues -- 6.27435 6.30722 6.32207 6.38196 6.42910 Beta virt. eigenvalues -- 6.44175 6.47498 6.49208 6.49965 6.51061 Beta virt. eigenvalues -- 6.54225 6.55547 6.57101 6.60955 6.61680 Beta virt. eigenvalues -- 6.65541 6.66349 6.67409 6.70727 6.72394 Beta virt. eigenvalues -- 6.75264 6.79581 6.83338 6.83542 6.85064 Beta virt. eigenvalues -- 6.86367 6.91314 6.93696 6.96326 6.98465 Beta virt. eigenvalues -- 7.02016 7.05487 7.07332 7.09206 7.14821 Beta virt. eigenvalues -- 7.17032 7.20199 7.21621 7.22370 7.29115 Beta virt. eigenvalues -- 7.30555 7.37817 7.44536 7.48172 7.54480 Beta virt. eigenvalues -- 7.66024 7.79584 7.83072 7.93958 8.13132 Beta virt. eigenvalues -- 8.31257 8.32027 13.33796 14.74966 15.24789 Beta virt. eigenvalues -- 15.37122 17.21219 17.49520 17.76610 18.03249 Beta virt. eigenvalues -- 18.64735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.331422 0.345415 -0.002284 0.000851 0.053659 0.003659 2 C 0.345415 6.206539 0.338397 0.487384 -0.232952 -0.160655 3 H -0.002284 0.338397 0.427073 -0.019504 0.004605 -0.009865 4 H 0.000851 0.487384 -0.019504 0.451359 -0.066588 -0.035563 5 C 0.053659 -0.232952 0.004605 -0.066588 5.847136 0.433622 6 H 0.003659 -0.160655 -0.009865 -0.035563 0.433622 0.604047 7 C -0.037396 0.040871 -0.047937 -0.018231 -0.258851 -0.078260 8 H -0.000318 0.028694 0.000009 -0.002203 -0.136401 -0.040233 9 C -0.003314 -0.027284 0.009340 0.004097 0.033797 0.016876 10 H -0.000680 0.003008 0.005366 0.000404 0.002414 0.003115 11 H -0.005384 -0.019250 -0.017551 -0.002473 -0.050876 0.004214 12 C 0.000312 -0.002708 0.002011 0.000326 -0.006702 -0.000426 13 H -0.000266 0.000817 0.000219 0.000122 0.005475 -0.000120 14 H 0.000009 0.000559 0.000274 0.000189 0.004383 -0.000286 15 H 0.000275 0.000145 -0.000321 -0.000045 -0.002249 0.000088 16 O -0.005980 0.055668 0.024363 0.009273 -0.097705 -0.119714 17 O 0.000313 0.004818 -0.000560 0.000380 -0.095517 0.005089 18 H 0.000073 -0.006217 -0.001741 0.000133 -0.002126 0.004156 19 O 0.006299 -0.000462 0.003407 0.009162 0.044230 -0.016834 20 O 0.008084 -0.010481 0.000595 -0.000128 0.045764 -0.004972 7 8 9 10 11 12 1 H -0.037396 -0.000318 -0.003314 -0.000680 -0.005384 0.000312 2 C 0.040871 0.028694 -0.027284 0.003008 -0.019250 -0.002708 3 H -0.047937 0.000009 0.009340 0.005366 -0.017551 0.002011 4 H -0.018231 -0.002203 0.004097 0.000404 -0.002473 0.000326 5 C -0.258851 -0.136401 0.033797 0.002414 -0.050876 -0.006702 6 H -0.078260 -0.040233 0.016876 0.003115 0.004214 -0.000426 7 C 5.952359 0.332398 -0.173655 -0.067515 -0.007285 0.025988 8 H 0.332398 0.646584 -0.082620 0.002629 0.004802 -0.021696 9 C -0.173655 -0.082620 5.876528 0.400039 0.432887 -0.080794 10 H -0.067515 0.002629 0.400039 0.370666 -0.021431 -0.024939 11 H -0.007285 0.004802 0.432887 -0.021431 0.551088 -0.079367 12 C 0.025988 -0.021696 -0.080794 -0.024939 -0.079367 6.056496 13 H -0.020459 -0.000537 0.006681 0.003464 -0.012851 0.395620 14 H -0.007541 -0.015734 0.012304 -0.004931 -0.008213 0.389601 15 H -0.002465 -0.001541 -0.043974 -0.007012 -0.003932 0.432397 16 O 0.049890 -0.002276 0.004903 -0.012209 0.004104 0.006980 17 O -0.011723 -0.037326 0.014984 0.007427 -0.003173 -0.000664 18 H 0.027141 0.004688 -0.003741 0.000097 -0.000134 -0.000310 19 O -0.099361 -0.112837 0.082695 0.005818 0.004809 -0.000578 20 O -0.156797 0.059928 -0.014695 -0.000799 -0.004986 -0.001086 13 14 15 16 17 18 1 H -0.000266 0.000009 0.000275 -0.005980 0.000313 0.000073 2 C 0.000817 0.000559 0.000145 0.055668 0.004818 -0.006217 3 H 0.000219 0.000274 -0.000321 0.024363 -0.000560 -0.001741 4 H 0.000122 0.000189 -0.000045 0.009273 0.000380 0.000133 5 C 0.005475 0.004383 -0.002249 -0.097705 -0.095517 -0.002126 6 H -0.000120 -0.000286 0.000088 -0.119714 0.005089 0.004156 7 C -0.020459 -0.007541 -0.002465 0.049890 -0.011723 0.027141 8 H -0.000537 -0.015734 -0.001541 -0.002276 -0.037326 0.004688 9 C 0.006681 0.012304 -0.043974 0.004903 0.014984 -0.003741 10 H 0.003464 -0.004931 -0.007012 -0.012209 0.007427 0.000097 11 H -0.012851 -0.008213 -0.003932 0.004104 -0.003173 -0.000134 12 C 0.395620 0.389601 0.432397 0.006980 -0.000664 -0.000310 13 H 0.354460 0.006565 -0.012222 -0.000504 0.000288 0.000008 14 H 0.006565 0.352876 0.004955 0.001100 0.002476 -0.000503 15 H -0.012222 0.004955 0.374363 0.001114 -0.000366 0.000044 16 O -0.000504 0.001100 0.001114 8.713013 -0.127876 0.004611 17 O 0.000288 0.002476 -0.000366 -0.127876 8.369843 0.180699 18 H 0.000008 -0.000503 0.000044 0.004611 0.180699 0.621598 19 O -0.005093 0.000739 0.001090 0.006533 0.009452 -0.001704 20 O 0.003140 -0.002311 -0.000577 0.003646 -0.006223 -0.000143 19 20 1 H 0.006299 0.008084 2 C -0.000462 -0.010481 3 H 0.003407 0.000595 4 H 0.009162 -0.000128 5 C 0.044230 0.045764 6 H -0.016834 -0.004972 7 C -0.099361 -0.156797 8 H -0.112837 0.059928 9 C 0.082695 -0.014695 10 H 0.005818 -0.000799 11 H 0.004809 -0.004986 12 C -0.000578 -0.001086 13 H -0.005093 0.003140 14 H 0.000739 -0.002311 15 H 0.001090 -0.000577 16 O 0.006533 0.003646 17 O 0.009452 -0.006223 18 H -0.001704 -0.000143 19 O 8.567004 -0.221002 20 O -0.221002 8.693123 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001054 -0.002404 -0.001648 -0.001450 0.002431 -0.000095 2 C -0.002404 0.007182 0.001617 -0.000090 -0.011012 0.000998 3 H -0.001648 0.001617 -0.000545 0.000799 -0.006707 -0.000452 4 H -0.001450 -0.000090 0.000799 0.002903 -0.006682 -0.000192 5 C 0.002431 -0.011012 -0.006707 -0.006682 0.068477 -0.003364 6 H -0.000095 0.000998 -0.000452 -0.000192 -0.003364 -0.004094 7 C 0.005284 -0.007835 0.005986 0.003308 0.014959 0.005001 8 H -0.000071 0.001969 0.000680 0.000508 -0.024825 0.001036 9 C -0.001706 0.004450 -0.000419 0.000871 -0.008136 -0.000795 10 H -0.000457 0.001328 0.000020 0.000226 -0.006870 -0.000176 11 H 0.001247 0.000552 0.001537 0.000050 0.009508 0.000270 12 C -0.000049 -0.000227 -0.000031 -0.000026 -0.003977 -0.000071 13 H -0.000007 0.000001 0.000014 -0.000037 -0.000617 0.000021 14 H -0.000035 -0.000027 -0.000072 0.000025 0.000516 -0.000049 15 H 0.000001 -0.000111 -0.000098 0.000042 0.001544 0.000011 16 O 0.000624 -0.001034 -0.000086 -0.000539 0.002409 -0.000176 17 O -0.000072 0.000144 0.000066 0.000100 0.000486 0.000298 18 H 0.000010 0.000037 0.000002 0.000005 -0.000335 0.000053 19 O -0.004821 0.007685 -0.000239 0.001370 -0.037644 -0.003483 20 O 0.001154 -0.003824 -0.000334 -0.000914 0.015747 0.003456 7 8 9 10 11 12 1 H 0.005284 -0.000071 -0.001706 -0.000457 0.001247 -0.000049 2 C -0.007835 0.001969 0.004450 0.001328 0.000552 -0.000227 3 H 0.005986 0.000680 -0.000419 0.000020 0.001537 -0.000031 4 H 0.003308 0.000508 0.000871 0.000226 0.000050 -0.000026 5 C 0.014959 -0.024825 -0.008136 -0.006870 0.009508 -0.003977 6 H 0.005001 0.001036 -0.000795 -0.000176 0.000270 -0.000071 7 C -0.040903 0.007999 -0.010721 0.001326 -0.003551 0.005089 8 H 0.007999 0.034151 -0.003180 0.001950 -0.000784 0.001225 9 C -0.010721 -0.003180 0.014805 -0.001314 -0.002288 -0.001508 10 H 0.001326 0.001950 -0.001314 0.000809 0.004763 -0.000640 11 H -0.003551 -0.000784 -0.002288 0.004763 -0.015448 0.003474 12 C 0.005089 0.001225 -0.001508 -0.000640 0.003474 0.003790 13 H 0.002371 0.001148 -0.002329 0.000050 0.001547 0.001214 14 H -0.005269 -0.002085 0.004027 -0.000029 0.000900 -0.003668 15 H -0.007519 -0.001357 0.004852 -0.001001 -0.001183 -0.004149 16 O -0.001010 -0.000815 -0.000818 -0.000091 -0.000036 0.000036 17 O -0.001015 0.000137 0.000113 -0.000028 0.000081 -0.000051 18 H 0.000194 -0.000052 0.000017 0.000025 -0.000011 0.000001 19 O 0.027051 -0.013764 0.014007 0.001017 -0.002356 -0.001774 20 O -0.010958 0.003304 -0.005126 -0.000284 0.000242 -0.000315 13 14 15 16 17 18 1 H -0.000007 -0.000035 0.000001 0.000624 -0.000072 0.000010 2 C 0.000001 -0.000027 -0.000111 -0.001034 0.000144 0.000037 3 H 0.000014 -0.000072 -0.000098 -0.000086 0.000066 0.000002 4 H -0.000037 0.000025 0.000042 -0.000539 0.000100 0.000005 5 C -0.000617 0.000516 0.001544 0.002409 0.000486 -0.000335 6 H 0.000021 -0.000049 0.000011 -0.000176 0.000298 0.000053 7 C 0.002371 -0.005269 -0.007519 -0.001010 -0.001015 0.000194 8 H 0.001148 -0.002085 -0.001357 -0.000815 0.000137 -0.000052 9 C -0.002329 0.004027 0.004852 -0.000818 0.000113 0.000017 10 H 0.000050 -0.000029 -0.001001 -0.000091 -0.000028 0.000025 11 H 0.001547 0.000900 -0.001183 -0.000036 0.000081 -0.000011 12 C 0.001214 -0.003668 -0.004149 0.000036 -0.000051 0.000001 13 H 0.002244 -0.001983 -0.002928 -0.000049 0.000011 0.000000 14 H -0.001983 0.002134 0.003041 0.000012 -0.000014 0.000005 15 H -0.002928 0.003041 0.007819 0.000103 -0.000020 0.000001 16 O -0.000049 0.000012 0.000103 0.005327 -0.000626 -0.000200 17 O 0.000011 -0.000014 -0.000020 -0.000626 -0.000426 0.000370 18 H 0.000000 0.000005 0.000001 -0.000200 0.000370 -0.000070 19 O -0.000398 0.003637 0.001647 -0.000451 0.000172 0.000034 20 O 0.000592 -0.000647 -0.000356 0.000552 0.000076 -0.000039 19 20 1 H -0.004821 0.001154 2 C 0.007685 -0.003824 3 H -0.000239 -0.000334 4 H 0.001370 -0.000914 5 C -0.037644 0.015747 6 H -0.003483 0.003456 7 C 0.027051 -0.010958 8 H -0.013764 0.003304 9 C 0.014007 -0.005126 10 H 0.001017 -0.000284 11 H -0.002356 0.000242 12 C -0.001774 -0.000315 13 H -0.000398 0.000592 14 H 0.003637 -0.000647 15 H 0.001647 -0.000356 16 O -0.000451 0.000552 17 O 0.000172 0.000076 18 H 0.000034 -0.000039 19 O 0.437782 -0.150247 20 O -0.150247 0.861985 Mulliken charges and spin densities: 1 2 1 H 0.305251 -0.001009 2 C -1.052305 -0.000602 3 H 0.284105 0.000093 4 H 0.181055 0.000276 5 C 0.474881 0.005910 6 H 0.392064 -0.001803 7 C 0.558829 -0.010213 8 H 0.373992 0.007174 9 C -0.465053 0.004802 10 H 0.335071 0.000622 11 H 0.235003 -0.001488 12 C -1.090460 -0.001659 13 H 0.275193 0.000865 14 H 0.263489 0.000421 15 H 0.260233 0.000341 16 O -0.518934 0.003133 17 O -0.312339 -0.000200 18 H 0.173371 0.000047 19 O -0.283365 0.279226 20 O -0.390079 0.714064 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.281894 -0.001242 5 C 0.866945 0.004107 7 C 0.932820 -0.003039 9 C 0.105020 0.003936 12 C -0.291545 -0.000031 16 O -0.518934 0.003133 17 O -0.138968 -0.000153 19 O -0.283365 0.279226 20 O -0.390079 0.714064 Electronic spatial extent (au): = 1377.8670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5623 Y= -1.0725 Z= 1.0188 Tot= 2.1515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0506 YY= -59.8637 ZZ= -53.4610 XY= -5.9607 XZ= 3.4928 YZ= 2.0923 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4078 YY= -5.4053 ZZ= 0.9974 XY= -5.9607 XZ= 3.4928 YZ= 2.0923 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.2212 YYY= -2.6832 ZZZ= -7.4261 XYY= -6.1925 XXY= -1.1936 XXZ= -15.7814 XZZ= -8.8480 YZZ= -0.1844 YYZ= 3.9932 XYZ= -0.4369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -756.0042 YYYY= -532.2085 ZZZZ= -353.3049 XXXY= 28.4515 XXXZ= 62.6130 YYYX= 3.2482 YYYZ= 2.7845 ZZZX= 17.0398 ZZZY= 0.7311 XXYY= -235.5354 XXZZ= -176.7268 YYZZ= -147.8412 XXYZ= 8.6746 YYXZ= 7.9729 ZZXY= 6.9008 N-N= 5.000542340917D+02 E-N=-2.166866347877D+03 KE= 4.946860292373D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00008 0.33576 0.11981 0.11200 2 C(13) -0.00016 -0.17509 -0.06248 -0.05841 3 H(1) 0.00021 0.94276 0.33640 0.31447 4 H(1) 0.00002 0.10376 0.03702 0.03461 5 C(13) 0.00556 6.25384 2.23153 2.08606 6 H(1) 0.00004 0.19106 0.06817 0.06373 7 C(13) -0.00978 -10.99922 -3.92479 -3.66894 8 H(1) 0.00241 10.75724 3.83845 3.58823 9 C(13) 0.00055 0.62043 0.22138 0.20695 10 H(1) -0.00033 -1.48723 -0.53068 -0.49609 11 H(1) -0.00017 -0.74571 -0.26609 -0.24874 12 C(13) -0.00013 -0.14987 -0.05348 -0.04999 13 H(1) 0.00008 0.36101 0.12882 0.12042 14 H(1) 0.00009 0.41732 0.14891 0.13920 15 H(1) -0.00002 -0.08962 -0.03198 -0.02989 16 O(17) 0.00037 -0.22217 -0.07928 -0.07411 17 O(17) 0.00050 -0.30165 -0.10764 -0.10062 18 H(1) 0.00008 0.36502 0.13025 0.12176 19 O(17) 0.04034 -24.45148 -8.72490 -8.15614 20 O(17) 0.03777 -22.89325 -8.16888 -7.63637 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000622 -0.004767 0.005389 2 Atom 0.001281 -0.002008 0.000727 3 Atom -0.000444 -0.001023 0.001468 4 Atom 0.001487 -0.001780 0.000293 5 Atom 0.023073 -0.005963 -0.017110 6 Atom 0.011782 -0.005348 -0.006435 7 Atom -0.000558 0.010453 -0.009896 8 Atom -0.005758 0.013409 -0.007650 9 Atom -0.005613 0.006886 -0.001273 10 Atom -0.002031 0.003639 -0.001608 11 Atom -0.004206 0.002662 0.001544 12 Atom -0.002213 0.005517 -0.003305 13 Atom 0.000850 0.003326 -0.004175 14 Atom -0.001981 0.004079 -0.002098 15 Atom -0.000889 0.002081 -0.001191 16 Atom 0.020325 -0.010557 -0.009768 17 Atom 0.002440 0.000122 -0.002563 18 Atom 0.001309 -0.000287 -0.001021 19 Atom 0.461023 -0.295095 -0.165928 20 Atom 0.932420 -0.652835 -0.279585 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000089 -0.006396 -0.000174 2 Atom 0.002333 -0.004781 -0.001856 3 Atom 0.001401 -0.002301 -0.002110 4 Atom 0.000584 -0.002691 -0.000411 5 Atom -0.008822 -0.004708 -0.002241 6 Atom 0.005427 -0.002925 -0.003116 7 Atom 0.009357 -0.000570 -0.004180 8 Atom 0.009301 0.003429 0.005384 9 Atom 0.000382 0.000200 -0.006942 10 Atom 0.001252 -0.000434 -0.002133 11 Atom -0.000573 0.000266 -0.006323 12 Atom -0.002249 0.000883 -0.001038 13 Atom -0.006302 0.000895 -0.001437 14 Atom -0.001811 -0.000184 0.000699 15 Atom -0.001496 0.000464 -0.001100 16 Atom -0.006693 -0.001327 0.000271 17 Atom 0.002570 0.000426 0.000289 18 Atom 0.001630 0.000660 0.000333 19 Atom -0.742486 -0.922043 0.585078 20 Atom -1.453320 -1.740594 1.055455 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.547 -0.909 -0.850 0.1567 0.9809 0.1154 1 H(1) Bbb -0.0047 -2.497 -0.891 -0.833 0.8296 -0.1941 0.5236 Bcc 0.0095 5.044 1.800 1.682 -0.5360 -0.0137 0.8441 Baa -0.0039 -0.517 -0.184 -0.172 0.7187 -0.2599 0.6449 2 C(13) Bbb -0.0029 -0.395 -0.141 -0.132 -0.0387 0.9111 0.4103 Bcc 0.0068 0.912 0.325 0.304 0.6942 0.3198 -0.6448 Baa -0.0022 -1.198 -0.427 -0.400 -0.2245 0.9005 0.3725 3 H(1) Bbb -0.0020 -1.057 -0.377 -0.352 0.8366 -0.0179 0.5475 Bcc 0.0042 2.254 0.804 0.752 -0.4996 -0.4346 0.7493 Baa -0.0019 -1.021 -0.364 -0.341 -0.5025 0.7201 -0.4786 4 H(1) Bbb -0.0018 -0.974 -0.347 -0.325 0.3850 0.6820 0.6218 Bcc 0.0037 1.995 0.712 0.665 0.7741 0.1282 -0.6199 Baa -0.0186 -2.498 -0.891 -0.833 0.1667 0.2835 0.9444 5 C(13) Bbb -0.0073 -0.978 -0.349 -0.326 0.2192 0.9231 -0.3158 Bcc 0.0259 3.476 1.240 1.160 0.9613 -0.2597 -0.0917 Baa -0.0092 -4.886 -1.743 -1.630 -0.0816 0.6981 0.7114 6 H(1) Bbb -0.0049 -2.598 -0.927 -0.867 0.3325 -0.6538 0.6797 Bcc 0.0140 7.483 2.670 2.496 0.9396 0.2920 -0.1788 Baa -0.0110 -1.471 -0.525 -0.491 -0.1881 0.2667 0.9452 7 C(13) Bbb -0.0054 -0.728 -0.260 -0.243 0.8558 -0.4277 0.2910 Bcc 0.0164 2.199 0.785 0.734 0.4819 0.8637 -0.1478 Baa -0.0105 -5.591 -1.995 -1.865 0.7621 -0.1551 -0.6286 8 H(1) Bbb -0.0082 -4.376 -1.561 -1.460 0.5283 -0.4123 0.7422 Bcc 0.0187 9.967 3.556 3.325 0.3743 0.8977 0.2323 Baa -0.0058 -0.784 -0.280 -0.261 0.8529 -0.2695 -0.4472 9 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 0.5219 0.4170 0.7441 Bcc 0.0109 1.458 0.520 0.486 0.0141 0.8680 -0.4963 Baa -0.0024 -1.263 -0.451 -0.421 -0.1299 0.3557 0.9255 10 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 0.9723 -0.1372 0.1892 Bcc 0.0047 2.486 0.887 0.829 0.1943 0.9245 -0.3280 Baa -0.0044 -2.364 -0.844 -0.789 0.6962 0.5082 0.5070 11 H(1) Bbb -0.0040 -2.160 -0.771 -0.721 0.7163 -0.4452 -0.5374 Bcc 0.0085 4.524 1.614 1.509 -0.0474 0.7372 -0.6740 Baa -0.0038 -0.510 -0.182 -0.170 -0.5169 -0.0295 0.8555 12 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 0.8136 0.2939 0.5017 Bcc 0.0063 0.843 0.301 0.281 -0.2662 0.9554 -0.1279 Baa -0.0046 -2.447 -0.873 -0.816 0.4479 0.4923 0.7463 13 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 -0.6361 -0.4111 0.6530 Bcc 0.0087 4.657 1.662 1.553 -0.6283 0.7672 -0.1290 Baa -0.0025 -1.324 -0.472 -0.442 0.9628 0.2687 -0.0273 14 H(1) Bbb -0.0022 -1.161 -0.414 -0.387 0.0548 -0.0952 0.9940 Bcc 0.0047 2.484 0.887 0.829 -0.2645 0.9585 0.1064 Baa -0.0015 -0.816 -0.291 -0.272 -0.3698 0.1271 0.9204 15 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 0.8522 0.4412 0.2814 Bcc 0.0030 1.622 0.579 0.541 -0.3703 0.8884 -0.2715 Baa -0.0119 0.864 0.308 0.288 0.2032 0.9791 0.0020 16 O(17) Bbb -0.0098 0.711 0.254 0.237 0.0416 -0.0107 0.9991 Bcc 0.0218 -1.575 -0.562 -0.525 0.9783 -0.2029 -0.0429 Baa -0.0026 0.188 0.067 0.063 -0.0582 -0.0509 0.9970 17 O(17) Bbb -0.0015 0.111 0.040 0.037 -0.5434 0.8394 0.0111 Bcc 0.0041 -0.300 -0.107 -0.100 0.8374 0.5411 0.0765 Baa -0.0013 -0.711 -0.254 -0.237 -0.5526 0.7403 0.3829 18 H(1) Bbb -0.0011 -0.613 -0.219 -0.204 0.0447 -0.4324 0.9006 Bcc 0.0025 1.323 0.472 0.441 0.8322 0.5148 0.2059 Baa -0.8456 61.189 21.834 20.411 0.3661 -0.3995 0.8405 19 O(17) Bbb -0.7481 54.131 19.315 18.056 0.5866 0.8002 0.1249 Bcc 1.5937 -115.321 -41.149 -38.467 0.7224 -0.4473 -0.5273 Baa -1.5384 111.316 39.720 37.131 -0.0683 0.7160 -0.6948 20 O(17) Bbb -1.5041 108.834 38.835 36.303 0.6778 0.5443 0.4943 Bcc 3.0425 -220.150 -78.555 -73.434 0.7321 -0.4371 -0.5225 --------------------------------------------------------------------------------- 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 -0.002202918 -0.002901959 -0.001312961 2 6 0.000629880 0.000108884 -0.001231212 3 1 -0.000305340 0.002375585 -0.002711178 4 1 0.003709953 -0.001332154 -0.001212113 5 6 -0.002477171 -0.005094911 -0.000138991 6 1 0.001434087 -0.002221633 0.001836680 7 6 0.002623250 0.005336100 0.001337562 8 1 -0.000129301 0.000170126 0.002928092 9 6 -0.000416148 0.000430614 -0.000852497 10 1 0.002202945 0.003085320 -0.000606227 11 1 -0.000963624 -0.000803992 -0.003538834 12 6 -0.000690730 0.000162187 0.000203106 13 1 -0.003037451 -0.002509831 0.000514054 14 1 0.000218907 0.001823241 0.003674274 15 1 -0.001992462 0.003114963 -0.002197962 16 8 0.004177809 0.002957541 -0.014780612 17 8 -0.009526861 0.005727015 0.014974957 18 1 0.011531790 -0.002223951 0.002147282 19 8 -0.007074702 0.006429110 -0.014660065 20 8 0.002288090 -0.014632256 0.015626645 ------------------------------------------------------------------- Cartesian Forces: Max 0.015626645 RMS 0.005356838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021474253 RMS 0.003935994 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 --- 0.00230 0.00319 0.00427 0.00447 0.00507 Eigenvalues --- 0.00732 0.01241 0.03500 0.03750 0.03997 Eigenvalues --- 0.04826 0.04834 0.04847 0.05437 0.05531 Eigenvalues --- 0.05580 0.05760 0.07705 0.07926 0.08436 Eigenvalues --- 0.12270 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16999 0.17195 Eigenvalues --- 0.19277 0.19521 0.21930 0.25000 0.25000 Eigenvalues --- 0.28069 0.29074 0.29834 0.29976 0.33959 Eigenvalues --- 0.33972 0.34024 0.34029 0.34146 0.34180 Eigenvalues --- 0.34263 0.34297 0.34325 0.34479 0.35439 Eigenvalues --- 0.37017 0.40409 0.52458 0.60713 RFO step: Lambda=-3.72258469D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03487068 RMS(Int)= 0.00060518 Iteration 2 RMS(Cart)= 0.00058309 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06888 -0.00384 0.00000 -0.01109 -0.01109 2.05779 R2 2.06832 -0.00352 0.00000 -0.01014 -0.01014 2.05818 R3 2.06784 -0.00410 0.00000 -0.01182 -0.01182 2.05602 R4 2.88296 -0.00683 0.00000 -0.02263 -0.02263 2.86033 R5 2.07399 -0.00317 0.00000 -0.00925 -0.00925 2.06474 R6 2.91988 -0.00780 0.00000 -0.02741 -0.02741 2.89247 R7 2.71001 -0.00916 0.00000 -0.02245 -0.02245 2.68755 R8 2.06529 -0.00288 0.00000 -0.00827 -0.00827 2.05703 R9 2.88011 -0.00740 0.00000 -0.02437 -0.02437 2.85574 R10 2.78268 -0.00938 0.00000 -0.02618 -0.02618 2.75650 R11 2.07281 -0.00382 0.00000 -0.01109 -0.01109 2.06172 R12 2.07377 -0.00371 0.00000 -0.01080 -0.01080 2.06297 R13 2.89849 -0.00643 0.00000 -0.02184 -0.02184 2.87666 R14 2.07027 -0.00394 0.00000 -0.01139 -0.01139 2.05888 R15 2.07289 -0.00407 0.00000 -0.01183 -0.01183 2.06106 R16 2.07084 -0.00429 0.00000 -0.01243 -0.01243 2.05841 R17 2.75821 -0.01756 0.00000 -0.04697 -0.04697 2.71124 R18 1.84164 -0.01193 0.00000 -0.02257 -0.02257 1.81906 R19 2.50380 -0.02147 0.00000 -0.03515 -0.03515 2.46865 A1 1.89593 0.00058 0.00000 0.00202 0.00200 1.89793 A2 1.89442 0.00048 0.00000 0.00405 0.00405 1.89847 A3 1.91437 -0.00042 0.00000 -0.00284 -0.00285 1.91153 A4 1.89125 0.00073 0.00000 0.00489 0.00489 1.89614 A5 1.94581 -0.00104 0.00000 -0.00687 -0.00688 1.93892 A6 1.92108 -0.00027 0.00000 -0.00085 -0.00085 1.92023 A7 1.92594 0.00065 0.00000 0.00468 0.00466 1.93060 A8 2.00857 -0.00198 0.00000 -0.01288 -0.01289 1.99568 A9 1.83207 0.00075 0.00000 0.00192 0.00187 1.83394 A10 1.87587 0.00044 0.00000 0.00128 0.00129 1.87716 A11 1.89957 -0.00005 0.00000 0.00708 0.00707 1.90664 A12 1.91992 0.00026 0.00000 -0.00110 -0.00112 1.91880 A13 1.89552 0.00055 0.00000 0.00330 0.00329 1.89881 A14 2.02480 -0.00176 0.00000 -0.01197 -0.01199 2.01281 A15 1.87578 0.00045 0.00000 0.00012 0.00008 1.87586 A16 1.94595 0.00051 0.00000 0.00285 0.00285 1.94880 A17 1.85148 0.00002 0.00000 0.00763 0.00762 1.85910 A18 1.86095 0.00037 0.00000 -0.00037 -0.00040 1.86055 A19 1.86940 0.00021 0.00000 -0.00085 -0.00084 1.86857 A20 1.90806 0.00002 0.00000 -0.00318 -0.00317 1.90488 A21 1.97629 -0.00134 0.00000 -0.00714 -0.00714 1.96915 A22 1.86462 -0.00010 0.00000 0.00308 0.00307 1.86768 A23 1.92192 0.00056 0.00000 0.00424 0.00422 1.92614 A24 1.91967 0.00070 0.00000 0.00426 0.00423 1.92390 A25 1.94485 -0.00060 0.00000 -0.00404 -0.00405 1.94080 A26 1.93890 -0.00061 0.00000 -0.00404 -0.00405 1.93485 A27 1.93024 -0.00015 0.00000 -0.00023 -0.00023 1.93001 A28 1.88455 0.00050 0.00000 0.00175 0.00174 1.88629 A29 1.88228 0.00046 0.00000 0.00340 0.00340 1.88568 A30 1.88061 0.00048 0.00000 0.00366 0.00366 1.88427 A31 1.88618 -0.00258 0.00000 -0.01017 -0.01017 1.87601 A32 1.74866 -0.00073 0.00000 -0.00445 -0.00445 1.74422 A33 1.96105 -0.00383 0.00000 -0.01511 -0.01511 1.94594 D1 -1.16397 0.00021 0.00000 0.00269 0.00271 -1.16126 D2 0.96224 -0.00014 0.00000 -0.00131 -0.00131 0.96092 D3 3.07533 -0.00047 0.00000 -0.00898 -0.00897 3.06636 D4 3.01853 0.00043 0.00000 0.00649 0.00649 3.02503 D5 -1.13844 0.00009 0.00000 0.00248 0.00247 -1.13597 D6 0.97465 -0.00024 0.00000 -0.00518 -0.00519 0.96946 D7 0.91925 0.00037 0.00000 0.00539 0.00540 0.92465 D8 3.04546 0.00002 0.00000 0.00138 0.00138 3.04684 D9 -1.12463 -0.00030 0.00000 -0.00628 -0.00629 -1.13091 D10 3.11016 -0.00029 0.00000 -0.01436 -0.01436 3.09580 D11 0.90274 -0.00008 0.00000 -0.01172 -0.01171 0.89103 D12 -1.17714 0.00023 0.00000 -0.00376 -0.00376 -1.18090 D13 -1.01998 -0.00047 0.00000 -0.01611 -0.01611 -1.03609 D14 3.05579 -0.00025 0.00000 -0.01347 -0.01346 3.04233 D15 0.97591 0.00006 0.00000 -0.00551 -0.00551 0.97040 D16 1.04565 -0.00013 0.00000 -0.00747 -0.00748 1.03816 D17 -1.16177 0.00009 0.00000 -0.00483 -0.00484 -1.16660 D18 3.04154 0.00040 0.00000 0.00313 0.00311 3.04465 D19 2.97491 0.00106 0.00000 0.01419 0.01421 2.98912 D20 0.91309 -0.00006 0.00000 0.00429 0.00428 0.91738 D21 -1.13787 -0.00071 0.00000 -0.00080 -0.00081 -1.13868 D22 0.83595 -0.00001 0.00000 0.00170 0.00169 0.83764 D23 -1.17828 -0.00001 0.00000 0.00014 0.00014 -1.17814 D24 2.95802 0.00001 0.00000 0.00197 0.00196 2.95998 D25 -1.34589 0.00024 0.00000 0.00450 0.00450 -1.34139 D26 2.92307 0.00024 0.00000 0.00295 0.00296 2.92602 D27 0.77618 0.00026 0.00000 0.00477 0.00477 0.78095 D28 2.92390 -0.00026 0.00000 -0.00585 -0.00585 2.91805 D29 0.90967 -0.00026 0.00000 -0.00741 -0.00739 0.90228 D30 -1.23722 -0.00024 0.00000 -0.00558 -0.00558 -1.24280 D31 -1.33655 -0.00067 0.00000 0.00731 0.00729 -1.32925 D32 0.68858 0.00019 0.00000 0.01490 0.01490 0.70349 D33 2.76466 0.00097 0.00000 0.02183 0.02184 2.78650 D34 1.05701 -0.00016 0.00000 -0.00459 -0.00459 1.05243 D35 -1.04520 0.00003 0.00000 -0.00132 -0.00132 -1.04653 D36 -3.13269 -0.00008 0.00000 -0.00313 -0.00313 -3.13581 D37 -3.13386 -0.00039 0.00000 -0.00746 -0.00747 -3.14132 D38 1.04711 -0.00020 0.00000 -0.00419 -0.00420 1.04291 D39 -1.04037 -0.00031 0.00000 -0.00600 -0.00601 -1.04638 D40 -1.08344 0.00024 0.00000 0.00142 0.00143 -1.08200 D41 3.09753 0.00043 0.00000 0.00469 0.00470 3.10223 D42 1.01005 0.00032 0.00000 0.00288 0.00289 1.01294 D43 -2.00471 0.00074 0.00000 0.08448 0.08448 -1.92023 Item Value Threshold Converged? Maximum Force 0.021474 0.000450 NO RMS Force 0.003936 0.000300 NO Maximum Displacement 0.135189 0.001800 NO RMS Displacement 0.034870 0.001200 NO Predicted change in Energy=-1.897335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.416355 1.523258 1.979156 2 6 0 -1.123924 0.734199 1.729127 3 1 0 -0.911346 -0.135795 2.348928 4 1 0 -2.130197 1.082616 1.952211 5 6 0 -1.006485 0.396921 0.258241 6 1 0 -1.334629 1.238285 -0.356763 7 6 0 0.407087 0.019858 -0.191714 8 1 0 0.379485 -0.248850 -1.246197 9 6 0 1.086987 -1.044922 0.637551 10 1 0 0.372952 -1.860901 0.758566 11 1 0 1.289705 -0.647539 1.633917 12 6 0 2.372824 -1.556089 0.003032 13 1 0 3.096413 -0.751529 -0.123999 14 1 0 2.175661 -1.991806 -0.977189 15 1 0 2.828470 -2.324254 0.626572 16 8 0 -1.887992 -0.701201 0.058980 17 8 0 -1.975490 -0.932900 -1.354207 18 1 0 -2.879578 -0.643738 -1.514275 19 8 0 1.233251 1.217747 -0.090463 20 8 0 0.997147 2.046444 -1.072335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088937 0.000000 3 H 1.770368 1.089143 0.000000 4 H 1.769787 1.088001 1.768476 0.000000 5 C 2.139728 1.513623 2.159586 2.145329 0.000000 6 H 2.526056 2.156256 3.063990 2.447145 1.092613 7 C 2.766034 2.558107 2.866593 3.487646 1.530628 8 H 3.765187 3.475511 3.821511 4.277980 2.145056 9 C 3.264275 3.040549 2.783642 4.074926 2.570100 10 H 3.683121 3.149154 2.674821 4.044111 2.692755 11 H 2.782480 2.782782 2.370179 3.845839 2.873303 12 C 4.600757 4.522396 4.278579 5.571289 3.911407 13 H 4.683744 4.842800 4.749382 5.915420 4.277712 14 H 5.273917 5.063843 4.902799 6.047633 4.166336 15 H 5.211691 5.117732 4.662841 6.160557 4.716709 16 O 3.286489 2.331001 2.552917 2.612468 1.422192 17 O 4.424356 3.607123 3.934589 3.875389 2.303776 18 H 4.792432 3.937091 4.365350 3.944413 2.780874 19 O 2.664181 3.016787 3.518807 3.937456 2.410761 20 O 3.403426 3.750882 4.484368 4.456132 2.916487 6 7 8 9 10 6 H 0.000000 7 C 2.131991 0.000000 8 H 2.437386 1.088531 0.000000 9 C 3.473604 1.511191 2.163977 0.000000 10 H 3.710087 2.107475 2.572513 1.091015 0.000000 11 H 3.795560 2.134797 3.046721 1.091674 1.754686 12 C 4.656521 2.526985 2.691254 1.522262 2.159451 13 H 4.862888 2.798588 2.982233 2.168831 3.070320 14 H 4.810463 2.791346 2.517242 2.165452 2.505941 15 H 5.566869 3.468076 3.716463 2.160920 2.502336 16 O 2.059286 2.418711 2.655101 3.050146 2.635563 17 O 2.473791 2.817058 2.454688 3.654917 3.292442 18 H 2.696055 3.604400 3.293826 4.530446 4.150451 19 O 2.581734 1.458677 2.053180 2.381400 3.307422 20 O 2.569502 2.287076 2.383298 3.533882 4.359950 11 12 13 14 15 11 H 0.000000 12 C 2.158331 0.000000 13 H 2.522950 1.089511 0.000000 14 H 3.067547 1.090667 1.764653 0.000000 15 H 2.488757 1.089263 1.763127 1.763159 0.000000 16 O 3.546980 4.346092 4.988017 4.387777 5.020108 17 O 4.435292 4.597640 5.222117 4.300637 5.379348 18 H 5.224371 5.542773 6.136526 5.259391 6.323699 19 O 2.540859 3.000256 2.711189 3.460585 3.950271 20 O 3.829744 4.003392 3.624213 4.207780 5.034187 16 17 18 19 20 16 O 0.000000 17 O 1.434726 0.000000 18 H 1.860558 0.962607 0.000000 19 O 3.666996 4.064278 4.733681 0.000000 20 O 4.141673 4.218117 4.739345 1.306353 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.406859 1.486987 2.011906 2 6 0 -1.114734 0.702556 1.748539 3 1 0 -0.898616 -0.179941 2.349143 4 1 0 -2.120369 1.045171 1.983182 5 6 0 -1.003351 0.396136 0.270447 6 1 0 -1.334985 1.249786 -0.325459 7 6 0 0.408624 0.030045 -0.193373 8 1 0 0.376707 -0.216653 -1.253100 9 6 0 1.093158 -1.051061 0.610567 10 1 0 0.380454 -1.870148 0.717627 11 1 0 1.299811 -0.674317 1.614117 12 6 0 2.376728 -1.547516 -0.040019 13 1 0 3.098971 -0.739710 -0.153373 14 1 0 2.175739 -1.962917 -1.028250 15 1 0 2.835828 -2.328025 0.565396 16 8 0 -1.884640 -0.698535 0.052144 17 8 0 -1.978044 -0.900820 -1.365176 18 1 0 -2.883101 -0.609351 -1.515273 19 8 0 1.234046 1.226447 -0.070739 20 8 0 0.992871 2.075177 -1.034091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7317464 1.1906623 1.0237765 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 505.8887949105 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 = 505.8766632882 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009210 -0.002744 -0.001941 Ang= -1.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.863785134 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000181349 -0.000003600 0.000431613 2 6 0.000187932 0.001234425 0.000352029 3 1 -0.000263489 0.000182545 0.000003145 4 1 0.000086499 0.000054970 0.000315645 5 6 -0.002016259 -0.002718649 0.002151929 6 1 -0.000300238 0.000380554 -0.000065767 7 6 0.002628359 0.002453373 0.001746546 8 1 0.000395044 -0.000138423 0.000084281 9 6 -0.000210918 -0.001200130 -0.000178243 10 1 0.000214041 -0.000151223 0.000292820 11 1 0.000093028 -0.000167487 -0.000095610 12 6 0.000144699 -0.000494737 0.000433479 13 1 0.000116625 -0.000052292 -0.000081607 14 1 0.000087356 -0.000015424 -0.000010957 15 1 0.000329837 0.000012448 -0.000254108 16 8 0.002440166 0.001100439 -0.005945271 17 8 -0.003314839 0.000026418 0.005362805 18 1 0.000615202 -0.000580175 -0.002187114 19 8 -0.002822568 0.001059309 -0.005758147 20 8 0.001770871 -0.000982341 0.003402532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945271 RMS 0.001744796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005711482 RMS 0.001082992 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= -1.85D-03 DEPred=-1.90D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D-01 4.1741D-01 Trust test= 9.76D-01 RLast= 1.39D-01 DXMaxT set to 4.17D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00319 0.00427 0.00447 0.00511 Eigenvalues --- 0.00731 0.01242 0.03543 0.03814 0.04072 Eigenvalues --- 0.04841 0.04885 0.05019 0.05478 0.05546 Eigenvalues --- 0.05635 0.05782 0.07607 0.07827 0.08380 Eigenvalues --- 0.12213 0.15706 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.16836 0.17033 Eigenvalues --- 0.19261 0.19466 0.21931 0.24105 0.25052 Eigenvalues --- 0.28370 0.29277 0.29896 0.31213 0.33929 Eigenvalues --- 0.33987 0.34027 0.34079 0.34164 0.34219 Eigenvalues --- 0.34277 0.34311 0.34454 0.34759 0.35867 Eigenvalues --- 0.36954 0.41124 0.52341 0.57813 RFO step: Lambda=-5.10335479D-04 EMin= 2.30067420D-03 Quartic linear search produced a step of -0.02200. Iteration 1 RMS(Cart)= 0.01318973 RMS(Int)= 0.00014718 Iteration 2 RMS(Cart)= 0.00016210 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 -0.00002 0.00024 -0.00181 -0.00157 2.05622 R2 2.05818 -0.00020 0.00022 -0.00216 -0.00194 2.05625 R3 2.05602 0.00000 0.00026 -0.00186 -0.00160 2.05442 R4 2.86033 0.00141 0.00050 0.00104 0.00154 2.86187 R5 2.06474 0.00042 0.00020 -0.00025 -0.00005 2.06469 R6 2.89247 0.00258 0.00060 0.00463 0.00524 2.89770 R7 2.68755 0.00013 0.00049 -0.00324 -0.00275 2.68481 R8 2.05703 -0.00006 0.00018 -0.00147 -0.00129 2.05574 R9 2.85574 0.00186 0.00054 0.00222 0.00275 2.85849 R10 2.75650 -0.00070 0.00058 -0.00605 -0.00548 2.75102 R11 2.06172 0.00001 0.00024 -0.00174 -0.00149 2.06023 R12 2.06297 -0.00013 0.00024 -0.00208 -0.00185 2.06112 R13 2.87666 0.00072 0.00048 -0.00103 -0.00055 2.87611 R14 2.05888 0.00005 0.00025 -0.00166 -0.00141 2.05747 R15 2.06106 0.00000 0.00026 -0.00187 -0.00161 2.05945 R16 2.05841 -0.00002 0.00027 -0.00201 -0.00174 2.05667 R17 2.71124 -0.00287 0.00103 -0.01500 -0.01397 2.69727 R18 1.81906 -0.00039 0.00050 -0.00428 -0.00379 1.81528 R19 2.46865 -0.00350 0.00077 -0.01118 -0.01040 2.45825 A1 1.89793 -0.00025 -0.00004 -0.00055 -0.00060 1.89733 A2 1.89847 -0.00042 -0.00009 -0.00155 -0.00165 1.89682 A3 1.91153 0.00061 0.00006 0.00383 0.00389 1.91542 A4 1.89614 -0.00029 -0.00011 -0.00205 -0.00216 1.89398 A5 1.93892 0.00002 0.00015 -0.00119 -0.00104 1.93789 A6 1.92023 0.00032 0.00002 0.00143 0.00145 1.92168 A7 1.93060 -0.00041 -0.00010 -0.00666 -0.00676 1.92384 A8 1.99568 0.00023 0.00028 0.00187 0.00210 1.99778 A9 1.83394 0.00032 -0.00004 0.00687 0.00680 1.84073 A10 1.87716 -0.00011 -0.00003 -0.00403 -0.00406 1.87310 A11 1.90664 -0.00031 -0.00016 -0.00435 -0.00448 1.90215 A12 1.91880 0.00026 0.00002 0.00630 0.00629 1.92509 A13 1.89881 -0.00007 -0.00007 -0.00290 -0.00297 1.89584 A14 2.01281 0.00043 0.00026 0.00304 0.00326 2.01608 A15 1.87586 0.00000 0.00000 0.00489 0.00484 1.88071 A16 1.94880 -0.00051 -0.00006 -0.00709 -0.00714 1.94166 A17 1.85910 -0.00027 -0.00017 -0.00445 -0.00460 1.85450 A18 1.86055 0.00039 0.00001 0.00664 0.00661 1.86716 A19 1.86857 0.00018 0.00002 0.00314 0.00316 1.87172 A20 1.90488 -0.00008 0.00007 -0.00072 -0.00065 1.90423 A21 1.96915 0.00033 0.00016 0.00085 0.00101 1.97016 A22 1.86768 -0.00002 -0.00007 -0.00126 -0.00133 1.86635 A23 1.92614 -0.00026 -0.00009 -0.00071 -0.00081 1.92533 A24 1.92390 -0.00016 -0.00009 -0.00130 -0.00139 1.92251 A25 1.94080 0.00007 0.00009 -0.00041 -0.00032 1.94048 A26 1.93485 0.00000 0.00009 -0.00083 -0.00075 1.93411 A27 1.93001 0.00056 0.00001 0.00376 0.00377 1.93378 A28 1.88629 -0.00012 -0.00004 -0.00115 -0.00118 1.88510 A29 1.88568 -0.00030 -0.00007 -0.00100 -0.00107 1.88460 A30 1.88427 -0.00024 -0.00008 -0.00049 -0.00057 1.88370 A31 1.87601 0.00571 0.00022 0.02068 0.02090 1.89691 A32 1.74422 0.00421 0.00010 0.02490 0.02500 1.76922 A33 1.94594 0.00455 0.00033 0.01536 0.01570 1.96164 D1 -1.16126 -0.00006 -0.00006 -0.00712 -0.00718 -1.16845 D2 0.96092 -0.00035 0.00003 -0.01615 -0.01612 0.94480 D3 3.06636 0.00033 0.00020 -0.00253 -0.00232 3.06404 D4 3.02503 -0.00016 -0.00014 -0.00817 -0.00832 3.01671 D5 -1.13597 -0.00045 -0.00005 -0.01720 -0.01726 -1.15323 D6 0.96946 0.00023 0.00011 -0.00358 -0.00346 0.96601 D7 0.92465 -0.00001 -0.00012 -0.00578 -0.00590 0.91875 D8 3.04684 -0.00030 -0.00003 -0.01481 -0.01484 3.03200 D9 -1.13091 0.00038 0.00014 -0.00119 -0.00104 -1.13195 D10 3.09580 0.00036 0.00032 -0.00295 -0.00263 3.09317 D11 0.89103 0.00077 0.00026 0.00670 0.00696 0.89800 D12 -1.18090 0.00001 0.00008 -0.00708 -0.00700 -1.18789 D13 -1.03609 -0.00010 0.00035 -0.01329 -0.01293 -1.04902 D14 3.04233 0.00031 0.00030 -0.00365 -0.00334 3.03899 D15 0.97040 -0.00045 0.00012 -0.01742 -0.01730 0.95310 D16 1.03816 -0.00038 0.00016 -0.01736 -0.01720 1.02096 D17 -1.16660 0.00003 0.00011 -0.00772 -0.00762 -1.17422 D18 3.04465 -0.00073 -0.00007 -0.02149 -0.02157 3.02308 D19 2.98912 -0.00044 -0.00031 -0.01083 -0.01117 2.97795 D20 0.91738 0.00001 -0.00009 -0.00461 -0.00471 0.91267 D21 -1.13868 0.00017 0.00002 -0.00082 -0.00078 -1.13946 D22 0.83764 -0.00028 -0.00004 -0.01660 -0.01664 0.82100 D23 -1.17814 -0.00031 0.00000 -0.01642 -0.01643 -1.19456 D24 2.95998 -0.00027 -0.00004 -0.01481 -0.01486 2.94512 D25 -1.34139 -0.00010 -0.00010 -0.00904 -0.00914 -1.35053 D26 2.92602 -0.00013 -0.00007 -0.00886 -0.00893 2.91709 D27 0.78095 -0.00010 -0.00010 -0.00725 -0.00736 0.77359 D28 2.91805 0.00026 0.00013 -0.00388 -0.00375 2.91431 D29 0.90228 0.00023 0.00016 -0.00370 -0.00353 0.89874 D30 -1.24280 0.00027 0.00012 -0.00210 -0.00196 -1.24476 D31 -1.32925 0.00044 -0.00016 0.02269 0.02255 -1.30671 D32 0.70349 0.00023 -0.00033 0.01950 0.01917 0.72265 D33 2.78650 -0.00030 -0.00048 0.01238 0.01188 2.79838 D34 1.05243 -0.00015 0.00010 -0.00749 -0.00739 1.04504 D35 -1.04653 -0.00005 0.00003 -0.00521 -0.00518 -1.05170 D36 -3.13581 -0.00011 0.00007 -0.00651 -0.00644 3.14093 D37 -3.14132 0.00012 0.00016 -0.00341 -0.00325 3.13861 D38 1.04291 0.00022 0.00009 -0.00113 -0.00104 1.04187 D39 -1.04638 0.00016 0.00013 -0.00243 -0.00230 -1.04868 D40 -1.08200 -0.00016 -0.00003 -0.00620 -0.00623 -1.08824 D41 3.10223 -0.00006 -0.00010 -0.00392 -0.00402 3.09821 D42 1.01294 -0.00012 -0.00006 -0.00522 -0.00529 1.00766 D43 -1.92023 0.00007 -0.00186 0.02942 0.02756 -1.89267 Item Value Threshold Converged? Maximum Force 0.005711 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.042460 0.001800 NO RMS Displacement 0.013128 0.001200 NO Predicted change in Energy=-2.576220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.421141 1.518107 1.987283 2 6 0 -1.132237 0.735542 1.730550 3 1 0 -0.933815 -0.134374 2.353346 4 1 0 -2.136099 1.092834 1.946202 5 6 0 -1.006470 0.391985 0.260968 6 1 0 -1.330215 1.235586 -0.353256 7 6 0 0.412808 0.020578 -0.185147 8 1 0 0.385428 -0.254634 -1.237253 9 6 0 1.098192 -1.044124 0.642356 10 1 0 0.385534 -1.858321 0.775737 11 1 0 1.311690 -0.643161 1.633954 12 6 0 2.377062 -1.561345 -0.000583 13 1 0 3.098315 -0.758311 -0.143194 14 1 0 2.169233 -2.004415 -0.974336 15 1 0 2.841683 -2.323570 0.622018 16 8 0 -1.890967 -0.699654 0.050041 17 8 0 -1.993610 -0.940504 -1.353077 18 1 0 -2.884490 -0.629994 -1.533833 19 8 0 1.233442 1.219914 -0.098892 20 8 0 0.989646 2.057667 -1.063744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088107 0.000000 3 H 1.768482 1.088118 0.000000 4 H 1.767378 1.087153 1.765586 0.000000 5 C 2.142644 1.514437 2.158791 2.146454 0.000000 6 H 2.526729 2.152089 3.059350 2.440766 1.092586 7 C 2.767222 2.562857 2.877733 3.491320 1.533399 8 H 3.767068 3.477299 3.827174 4.278803 2.144799 9 C 3.268369 3.053882 2.807879 4.089896 2.576329 10 H 3.676797 3.153320 2.683565 4.054373 2.695652 11 H 2.792602 2.807656 2.412194 3.872780 2.886258 12 C 4.611353 4.537366 4.305709 5.585988 3.915635 13 H 4.701870 4.862107 4.783312 5.932234 4.282030 14 H 5.281040 5.071832 4.919291 6.054616 4.165789 15 H 5.221920 5.136054 4.695152 6.180906 4.723651 16 O 3.291163 2.336572 2.557517 2.620788 1.420739 17 O 4.435700 3.613842 3.938347 3.878145 2.314112 18 H 4.804236 3.948579 4.377320 3.954601 2.791543 19 O 2.679309 3.029507 3.541832 3.943650 2.414989 20 O 3.404440 3.749463 4.492354 4.445330 2.917847 6 7 8 9 10 6 H 0.000000 7 C 2.131347 0.000000 8 H 2.438368 1.087850 0.000000 9 C 3.476419 1.512647 2.159689 0.000000 10 H 3.713581 2.110522 2.573702 1.090225 0.000000 11 H 3.802415 2.134869 3.041833 1.090697 1.752403 12 C 4.657371 2.528801 2.683925 1.521970 2.158020 13 H 4.861237 2.796493 2.968234 2.167779 3.068165 14 H 4.809312 2.794359 2.512533 2.164019 2.503134 15 H 5.569873 3.470731 3.710873 2.162673 2.504547 16 O 2.054810 2.425165 2.652761 3.066687 2.655485 17 O 2.484976 2.842286 2.478640 3.681267 3.321831 18 H 2.699985 3.621377 3.304727 4.557309 4.187596 19 O 2.576293 1.455778 2.046775 2.386129 3.310508 20 O 2.561711 2.292249 2.396230 3.541704 4.368479 11 12 13 14 15 11 H 0.000000 12 C 2.156337 0.000000 13 H 2.522606 1.088764 0.000000 14 H 3.064567 1.089816 1.762602 0.000000 15 H 2.487703 1.088344 1.761093 1.761362 0.000000 16 O 3.573372 4.354440 4.993367 4.385997 5.036094 17 O 4.464950 4.617083 5.236861 4.313306 5.403141 18 H 5.257659 5.558975 6.143639 5.267085 6.348618 19 O 2.545570 3.008809 2.719023 3.469641 3.957579 20 O 3.830895 4.019015 3.636431 4.230831 5.046491 16 17 18 19 20 16 O 0.000000 17 O 1.427335 0.000000 18 H 1.870989 0.960603 0.000000 19 O 3.669994 4.080963 4.736938 0.000000 20 O 4.140201 4.239406 4.738505 1.300848 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.407321 1.489890 2.014140 2 6 0 -1.118170 0.709771 1.749403 3 1 0 -0.913382 -0.169686 2.356542 4 1 0 -2.121448 1.060868 1.977585 5 6 0 -1.001443 0.390606 0.273588 6 1 0 -1.331427 1.243284 -0.324573 7 6 0 0.415724 0.030247 -0.188032 8 1 0 0.381947 -0.227805 -1.244293 9 6 0 1.109326 -1.046043 0.617336 10 1 0 0.399621 -1.864170 0.742147 11 1 0 1.328493 -0.660782 1.613911 12 6 0 2.385127 -1.549346 -0.042522 13 1 0 3.103392 -0.742207 -0.176801 14 1 0 2.171854 -1.976985 -1.021981 15 1 0 2.855836 -2.320428 0.564403 16 8 0 -1.884607 -0.699746 0.050755 17 8 0 -1.996094 -0.917902 -1.355397 18 1 0 -2.888945 -0.606806 -1.525083 19 8 0 1.233917 1.230152 -0.087662 20 8 0 0.981533 2.082922 -1.037026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7252983 1.1850787 1.0169975 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 505.3008634730 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 = 505.2887502861 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001922 -0.001422 -0.001215 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.864015775 A.U. after 15 cycles NFock= 15 Conv=0.81D-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 0.000369544 0.000312150 0.000021424 2 6 -0.000098483 -0.000317369 -0.000257895 3 1 0.000135644 -0.000504532 0.000496675 4 1 -0.000516947 0.000181703 0.000198025 5 6 -0.000794480 -0.000032394 -0.000590454 6 1 0.000035368 0.000639072 -0.000395692 7 6 0.000095010 0.000714236 -0.000312713 8 1 -0.000287258 -0.000436281 -0.000778275 9 6 0.000097230 0.000212399 0.000084754 10 1 -0.000432657 -0.000258474 0.000042626 11 1 0.000054016 0.000188469 0.000683816 12 6 -0.000050295 -0.000031685 0.000014697 13 1 0.000463680 0.000387744 -0.000100505 14 1 -0.000026833 -0.000278822 -0.000545895 15 1 0.000292995 -0.000378460 0.000289683 16 8 -0.000115714 -0.000634007 -0.000765797 17 8 0.002164344 -0.000402880 0.001564308 18 1 -0.001591815 0.000862700 -0.000075337 19 8 0.000420731 -0.000530090 0.000901440 20 8 -0.000214079 0.000306520 -0.000474885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164344 RMS 0.000568927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769320 RMS 0.000388668 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= -2.31D-04 DEPred=-2.58D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 7.0200D-01 2.6207D-01 Trust test= 8.95D-01 RLast= 8.74D-02 DXMaxT set to 4.17D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00318 0.00426 0.00445 0.00484 Eigenvalues --- 0.00730 0.01246 0.03540 0.03785 0.04107 Eigenvalues --- 0.04825 0.04839 0.05198 0.05482 0.05526 Eigenvalues --- 0.05645 0.05754 0.07620 0.07831 0.08400 Eigenvalues --- 0.12232 0.15858 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16268 0.16939 0.17343 Eigenvalues --- 0.19343 0.19595 0.21941 0.24714 0.25369 Eigenvalues --- 0.28120 0.29266 0.29901 0.30146 0.33932 Eigenvalues --- 0.34000 0.34028 0.34083 0.34163 0.34217 Eigenvalues --- 0.34274 0.34313 0.34442 0.35424 0.36354 Eigenvalues --- 0.37021 0.41162 0.53965 0.58743 RFO step: Lambda=-6.78964776D-05 EMin= 2.29279990D-03 Quartic linear search produced a step of -0.08793. Iteration 1 RMS(Cart)= 0.01364745 RMS(Int)= 0.00049981 Iteration 2 RMS(Cart)= 0.00048997 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00047 0.00014 0.00091 0.00105 2.05727 R2 2.05625 0.00071 0.00017 0.00146 0.00163 2.05788 R3 2.05442 0.00058 0.00014 0.00118 0.00132 2.05574 R4 2.86187 0.00038 -0.00014 0.00150 0.00136 2.86324 R5 2.06469 0.00071 0.00000 0.00187 0.00188 2.06657 R6 2.89770 0.00046 -0.00046 0.00265 0.00219 2.89990 R7 2.68481 -0.00026 0.00024 -0.00116 -0.00092 2.68389 R8 2.05574 0.00087 0.00011 0.00201 0.00212 2.05786 R9 2.85849 0.00055 -0.00024 0.00228 0.00203 2.86052 R10 2.75102 -0.00004 0.00048 -0.00129 -0.00080 2.75022 R11 2.06023 0.00048 0.00013 0.00096 0.00109 2.06132 R12 2.06112 0.00070 0.00016 0.00147 0.00163 2.06275 R13 2.87611 0.00082 0.00005 0.00244 0.00249 2.87859 R14 2.05747 0.00061 0.00012 0.00130 0.00143 2.05889 R15 2.05945 0.00061 0.00014 0.00127 0.00141 2.06086 R16 2.05667 0.00056 0.00015 0.00110 0.00126 2.05793 R17 2.69727 -0.00158 0.00123 -0.00688 -0.00565 2.69162 R18 1.81528 0.00177 0.00033 0.00224 0.00257 1.81785 R19 2.45825 0.00059 0.00091 -0.00136 -0.00045 2.45780 A1 1.89733 -0.00002 0.00005 -0.00056 -0.00051 1.89682 A2 1.89682 0.00003 0.00014 -0.00026 -0.00011 1.89671 A3 1.91542 -0.00021 -0.00034 -0.00054 -0.00088 1.91454 A4 1.89398 -0.00010 0.00019 -0.00065 -0.00046 1.89352 A5 1.93789 0.00016 0.00009 0.00072 0.00081 1.93870 A6 1.92168 0.00013 -0.00013 0.00124 0.00112 1.92280 A7 1.92384 0.00011 0.00059 0.00043 0.00102 1.92487 A8 1.99778 0.00004 -0.00018 -0.00051 -0.00070 1.99708 A9 1.84073 -0.00015 -0.00060 -0.00057 -0.00116 1.83957 A10 1.87310 -0.00008 0.00036 -0.00080 -0.00044 1.87266 A11 1.90215 0.00022 0.00039 0.00240 0.00279 1.90495 A12 1.92509 -0.00013 -0.00055 -0.00075 -0.00130 1.92379 A13 1.89584 -0.00010 0.00026 -0.00121 -0.00095 1.89489 A14 2.01608 -0.00016 -0.00029 -0.00106 -0.00134 2.01473 A15 1.88071 0.00027 -0.00043 0.00189 0.00146 1.88217 A16 1.94166 0.00015 0.00063 -0.00091 -0.00028 1.94137 A17 1.85450 0.00017 0.00040 0.00253 0.00293 1.85743 A18 1.86716 -0.00030 -0.00058 -0.00079 -0.00136 1.86580 A19 1.87172 -0.00017 -0.00028 -0.00093 -0.00121 1.87052 A20 1.90423 -0.00001 0.00006 0.00024 0.00029 1.90452 A21 1.97016 0.00015 -0.00009 0.00103 0.00094 1.97110 A22 1.86635 -0.00001 0.00012 -0.00095 -0.00083 1.86552 A23 1.92533 0.00005 0.00007 0.00021 0.00028 1.92562 A24 1.92251 -0.00003 0.00012 0.00026 0.00039 1.92290 A25 1.94048 0.00009 0.00003 0.00044 0.00047 1.94095 A26 1.93411 0.00011 0.00007 0.00053 0.00059 1.93470 A27 1.93378 0.00004 -0.00033 0.00095 0.00061 1.93439 A28 1.88510 -0.00009 0.00010 -0.00059 -0.00049 1.88461 A29 1.88460 -0.00008 0.00009 -0.00087 -0.00077 1.88383 A30 1.88370 -0.00008 0.00005 -0.00055 -0.00050 1.88320 A31 1.89691 -0.00111 -0.00184 0.00056 -0.00127 1.89564 A32 1.76922 -0.00057 -0.00220 0.00225 0.00006 1.76928 A33 1.96164 -0.00032 -0.00138 0.00227 0.00089 1.96253 D1 -1.16845 0.00006 0.00063 -0.00075 -0.00012 -1.16857 D2 0.94480 0.00007 0.00142 -0.00184 -0.00042 0.94438 D3 3.06404 -0.00017 0.00020 -0.00348 -0.00328 3.06076 D4 3.01671 0.00011 0.00073 -0.00016 0.00057 3.01728 D5 -1.15323 0.00012 0.00152 -0.00125 0.00027 -1.15296 D6 0.96601 -0.00012 0.00030 -0.00289 -0.00259 0.96342 D7 0.91875 0.00005 0.00052 -0.00063 -0.00012 0.91863 D8 3.03200 0.00006 0.00130 -0.00172 -0.00041 3.03158 D9 -1.13195 -0.00018 0.00009 -0.00337 -0.00327 -1.13523 D10 3.09317 -0.00023 0.00023 -0.00814 -0.00791 3.08527 D11 0.89800 -0.00023 -0.00061 -0.00511 -0.00573 0.89227 D12 -1.18789 0.00006 0.00062 -0.00481 -0.00420 -1.19209 D13 -1.04902 -0.00012 0.00114 -0.00852 -0.00738 -1.05640 D14 3.03899 -0.00012 0.00029 -0.00550 -0.00520 3.03379 D15 0.95310 0.00017 0.00152 -0.00519 -0.00367 0.94943 D16 1.02096 0.00003 0.00151 -0.00652 -0.00501 1.01595 D17 -1.17422 0.00003 0.00067 -0.00350 -0.00283 -1.17705 D18 3.02308 0.00032 0.00190 -0.00319 -0.00130 3.02178 D19 2.97795 0.00015 0.00098 0.00414 0.00512 2.98307 D20 0.91267 0.00000 0.00041 0.00274 0.00315 0.91582 D21 -1.13946 0.00003 0.00007 0.00271 0.00278 -1.13668 D22 0.82100 -0.00010 0.00146 -0.00326 -0.00180 0.81920 D23 -1.19456 0.00001 0.00144 -0.00177 -0.00033 -1.19489 D24 2.94512 -0.00006 0.00131 -0.00299 -0.00168 2.94344 D25 -1.35053 0.00003 0.00080 0.00000 0.00081 -1.34972 D26 2.91709 0.00014 0.00078 0.00149 0.00228 2.91937 D27 0.77359 0.00008 0.00065 0.00027 0.00092 0.77451 D28 2.91431 -0.00007 0.00033 -0.00209 -0.00176 2.91254 D29 0.89874 0.00004 0.00031 -0.00060 -0.00029 0.89845 D30 -1.24476 -0.00003 0.00017 -0.00182 -0.00165 -1.24641 D31 -1.30671 -0.00009 -0.00198 0.00516 0.00318 -1.30353 D32 0.72265 0.00001 -0.00169 0.00595 0.00426 0.72691 D33 2.79838 0.00012 -0.00104 0.00579 0.00475 2.80313 D34 1.04504 0.00006 0.00065 -0.00182 -0.00117 1.04387 D35 -1.05170 0.00004 0.00046 -0.00171 -0.00126 -1.05296 D36 3.14093 0.00004 0.00057 -0.00199 -0.00142 3.13951 D37 3.13861 -0.00002 0.00029 -0.00216 -0.00188 3.13674 D38 1.04187 -0.00004 0.00009 -0.00206 -0.00197 1.03990 D39 -1.04868 -0.00004 0.00020 -0.00233 -0.00213 -1.05081 D40 -1.08824 -0.00001 0.00055 -0.00304 -0.00249 -1.09073 D41 3.09821 -0.00003 0.00035 -0.00293 -0.00258 3.09563 D42 1.00766 -0.00003 0.00046 -0.00321 -0.00274 1.00491 D43 -1.89267 0.00042 -0.00242 0.08008 0.07766 -1.81501 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.099208 0.001800 NO RMS Displacement 0.013739 0.001200 NO Predicted change in Energy=-3.645806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.422247 1.513595 1.986803 2 6 0 -1.133843 0.730165 1.731751 3 1 0 -0.932573 -0.140104 2.354650 4 1 0 -2.137906 1.086724 1.951165 5 6 0 -1.010875 0.387747 0.260922 6 1 0 -1.336917 1.231677 -0.353404 7 6 0 0.409315 0.018441 -0.188021 8 1 0 0.378264 -0.264015 -1.239266 9 6 0 1.099349 -1.041123 0.644165 10 1 0 0.386975 -1.855241 0.784115 11 1 0 1.314501 -0.634397 1.634009 12 6 0 2.378203 -1.561672 0.000766 13 1 0 3.098674 -0.758439 -0.150204 14 1 0 2.168657 -2.012763 -0.969767 15 1 0 2.846682 -2.318936 0.627677 16 8 0 -1.891612 -0.706994 0.053639 17 8 0 -1.991730 -0.951192 -1.346040 18 1 0 -2.856112 -0.577495 -1.542432 19 8 0 1.228372 1.218805 -0.108500 20 8 0 0.978807 2.055021 -1.072888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088661 0.000000 3 H 1.769312 1.088982 0.000000 4 H 1.768326 1.087851 1.766560 0.000000 5 C 2.143055 1.515160 2.160661 2.148416 0.000000 6 H 2.528373 2.154211 3.062488 2.444102 1.093580 7 C 2.767100 2.563866 2.879406 3.493663 1.534560 8 H 3.769382 3.478764 3.827516 4.281875 2.145941 9 C 3.262594 3.050812 2.804693 4.088497 2.577129 10 H 3.667473 3.145668 2.673852 4.048727 2.694199 11 H 2.784713 2.804634 2.411014 3.870654 2.887477 12 C 4.609135 4.536881 4.303820 5.586886 3.918388 13 H 4.703809 4.865377 4.786186 5.936509 4.286159 14 H 5.281032 5.072313 4.916933 6.056827 4.169708 15 H 5.217415 5.134255 4.691750 6.180312 4.726668 16 O 3.290467 2.335744 2.556516 2.622726 1.420254 17 O 4.432415 3.610503 3.933801 3.878922 2.310230 18 H 4.769890 3.923832 4.367901 3.935818 2.754755 19 O 2.683606 3.034032 3.547312 3.948606 2.416890 20 O 3.408490 3.752936 4.496661 4.449314 2.918508 6 7 8 9 10 6 H 0.000000 7 C 2.132749 0.000000 8 H 2.442067 1.088973 0.000000 9 C 3.477953 1.513724 2.161290 0.000000 10 H 3.714137 2.110979 2.574130 1.090803 0.000000 11 H 3.802902 2.136670 3.044575 1.091562 1.753021 12 C 4.661582 2.531584 2.687257 1.523286 2.159816 13 H 4.865832 2.799576 2.971724 2.169846 3.070706 14 H 4.816155 2.798608 2.517193 2.166167 2.505056 15 H 5.574215 3.474112 3.715005 2.164774 2.507916 16 O 2.057137 2.424649 2.649560 3.066955 2.654058 17 O 2.485764 2.836585 2.469916 3.677469 3.318600 18 H 2.644776 3.585049 3.263643 4.543328 4.190831 19 O 2.576986 1.455352 2.049407 2.385461 3.309753 20 O 2.560885 2.292371 2.401304 3.542444 4.369082 11 12 13 14 15 11 H 0.000000 12 C 2.158422 0.000000 13 H 2.526277 1.089519 0.000000 14 H 3.067430 1.090562 1.763503 0.000000 15 H 2.489569 1.089008 1.761745 1.762182 0.000000 16 O 3.575193 4.354835 4.994712 4.386135 5.037788 17 O 4.462311 4.613338 5.232532 4.310144 5.401529 18 H 5.242807 5.545098 6.118048 5.257019 6.345380 19 O 2.545214 3.010830 2.721996 3.474039 3.959355 20 O 3.830529 4.023867 3.641530 4.239487 5.050978 16 17 18 19 20 16 O 0.000000 17 O 1.424345 0.000000 18 H 1.869351 0.961964 0.000000 19 O 3.670053 4.075470 4.686775 0.000000 20 O 4.139697 4.235094 4.675170 1.300609 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.413614 1.466971 2.028301 2 6 0 -1.123108 0.687577 1.755635 3 1 0 -0.915547 -0.198017 2.354402 4 1 0 -2.127651 1.033974 1.988706 5 6 0 -1.005191 0.384726 0.275741 6 1 0 -1.337377 1.243239 -0.314619 7 6 0 0.414517 0.033413 -0.188893 8 1 0 0.380013 -0.221251 -1.247107 9 6 0 1.112527 -1.044891 0.611982 10 1 0 0.404113 -1.865419 0.733367 11 1 0 1.330350 -0.663603 1.611322 12 6 0 2.390667 -1.542842 -0.050439 13 1 0 3.107174 -0.732870 -0.183162 14 1 0 2.178716 -1.968967 -1.031673 15 1 0 2.864988 -2.314454 0.554188 16 8 0 -1.882338 -0.707843 0.043306 17 8 0 -1.987593 -0.915332 -1.361909 18 1 0 -2.854351 -0.540209 -1.544637 19 8 0 1.228993 1.234688 -0.081112 20 8 0 0.971779 2.095077 -1.021940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7240704 1.1862639 1.0179573 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 505.3631503009 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 = 505.3510146454 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003965 0.000533 -0.001718 Ang= -0.50 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) = -497.864047903 A.U. after 15 cycles NFock= 15 Conv=0.36D-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 0.000099731 0.000106700 0.000026652 2 6 0.000024980 0.000021092 -0.000105041 3 1 0.000027580 -0.000095812 0.000015940 4 1 -0.000110099 0.000026028 0.000022374 5 6 0.000199145 -0.000049520 0.000404821 6 1 0.000012820 0.000199968 -0.000049423 7 6 0.000059136 0.000179636 -0.000298486 8 1 -0.000091413 -0.000040629 -0.000054460 9 6 0.000109731 0.000079368 0.000082965 10 1 -0.000082140 -0.000087809 -0.000028735 11 1 0.000028011 0.000046634 0.000090633 12 6 -0.000128662 0.000099492 -0.000039661 13 1 0.000070798 0.000095750 -0.000005059 14 1 -0.000029727 -0.000049061 -0.000095744 15 1 0.000002290 -0.000068799 0.000110075 16 8 0.000109320 -0.000112247 -0.000172557 17 8 0.000221779 -0.000286164 0.000226617 18 1 -0.000599791 0.000118308 -0.000396595 19 8 0.000412805 -0.000601561 0.000961221 20 8 -0.000336294 0.000418627 -0.000695536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961221 RMS 0.000243701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849552 RMS 0.000174688 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.21D-05 DEPred=-3.65D-05 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 7.0200D-01 2.4322D-01 Trust test= 8.81D-01 RLast= 8.11D-02 DXMaxT set to 4.17D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00318 0.00428 0.00449 0.00572 Eigenvalues --- 0.00731 0.01252 0.03530 0.03800 0.04110 Eigenvalues --- 0.04827 0.04854 0.05047 0.05477 0.05520 Eigenvalues --- 0.05632 0.05752 0.07607 0.07818 0.08400 Eigenvalues --- 0.12231 0.15340 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.16206 0.16917 0.17312 Eigenvalues --- 0.19335 0.19579 0.21959 0.24092 0.26083 Eigenvalues --- 0.28417 0.29348 0.29901 0.31763 0.33875 Eigenvalues --- 0.33990 0.34028 0.34053 0.34160 0.34192 Eigenvalues --- 0.34247 0.34310 0.34357 0.34642 0.36127 Eigenvalues --- 0.37663 0.42526 0.51895 0.59233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.94648863D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87841 0.12159 Iteration 1 RMS(Cart)= 0.00322623 RMS(Int)= 0.00001421 Iteration 2 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 0.00015 -0.00013 0.00061 0.00048 2.05775 R2 2.05788 0.00009 -0.00020 0.00061 0.00041 2.05829 R3 2.05574 0.00011 -0.00016 0.00059 0.00043 2.05617 R4 2.86324 -0.00003 -0.00017 0.00015 -0.00001 2.86322 R5 2.06657 0.00018 -0.00023 0.00086 0.00064 2.06720 R6 2.89990 -0.00001 -0.00027 0.00032 0.00006 2.89996 R7 2.68389 0.00043 0.00011 0.00067 0.00079 2.68468 R8 2.05786 0.00007 -0.00026 0.00066 0.00040 2.05826 R9 2.86052 -0.00003 -0.00025 0.00028 0.00004 2.86056 R10 2.75022 -0.00009 0.00010 -0.00040 -0.00030 2.74992 R11 2.06132 0.00012 -0.00013 0.00054 0.00041 2.06172 R12 2.06275 0.00011 -0.00020 0.00065 0.00045 2.06320 R13 2.87859 -0.00009 -0.00030 0.00029 -0.00002 2.87858 R14 2.05889 0.00012 -0.00017 0.00062 0.00045 2.05934 R15 2.06086 0.00011 -0.00017 0.00060 0.00043 2.06130 R16 2.05793 0.00011 -0.00015 0.00057 0.00042 2.05834 R17 2.69162 0.00022 0.00069 -0.00073 -0.00005 2.69158 R18 1.81785 0.00067 -0.00031 0.00168 0.00137 1.81922 R19 2.45780 0.00085 0.00005 0.00115 0.00120 2.45900 A1 1.89682 0.00003 0.00006 -0.00002 0.00004 1.89686 A2 1.89671 0.00001 0.00001 0.00015 0.00017 1.89688 A3 1.91454 0.00000 0.00011 -0.00026 -0.00015 1.91439 A4 1.89352 0.00002 0.00006 0.00002 0.00007 1.89360 A5 1.93870 -0.00006 -0.00010 -0.00020 -0.00030 1.93840 A6 1.92280 0.00001 -0.00014 0.00031 0.00018 1.92297 A7 1.92487 -0.00001 -0.00012 -0.00014 -0.00027 1.92460 A8 1.99708 -0.00009 0.00008 -0.00075 -0.00067 1.99641 A9 1.83957 0.00002 0.00014 -0.00017 -0.00003 1.83954 A10 1.87266 0.00001 0.00005 -0.00021 -0.00015 1.87250 A11 1.90495 0.00002 -0.00034 0.00141 0.00107 1.90602 A12 1.92379 0.00005 0.00016 -0.00002 0.00014 1.92393 A13 1.89489 -0.00004 0.00012 -0.00027 -0.00015 1.89474 A14 2.01473 -0.00005 0.00016 -0.00094 -0.00077 2.01396 A15 1.88217 0.00006 -0.00018 0.00016 -0.00002 1.88215 A16 1.94137 0.00008 0.00003 0.00075 0.00079 1.94216 A17 1.85743 0.00005 -0.00036 0.00169 0.00133 1.85877 A18 1.86580 -0.00009 0.00017 -0.00119 -0.00102 1.86478 A19 1.87052 0.00001 0.00015 -0.00047 -0.00032 1.87019 A20 1.90452 0.00003 -0.00004 0.00019 0.00015 1.90468 A21 1.97110 -0.00007 -0.00011 -0.00017 -0.00028 1.97082 A22 1.86552 0.00000 0.00010 0.00013 0.00023 1.86575 A23 1.92562 0.00002 -0.00003 0.00010 0.00006 1.92568 A24 1.92290 0.00002 -0.00005 0.00022 0.00017 1.92307 A25 1.94095 0.00000 -0.00006 0.00012 0.00006 1.94101 A26 1.93470 0.00001 -0.00007 0.00024 0.00017 1.93487 A27 1.93439 -0.00009 -0.00007 -0.00048 -0.00056 1.93383 A28 1.88461 0.00001 0.00006 0.00011 0.00017 1.88478 A29 1.88383 0.00004 0.00009 -0.00003 0.00006 1.88389 A30 1.88320 0.00004 0.00006 0.00005 0.00012 1.88331 A31 1.89564 0.00080 0.00015 0.00207 0.00223 1.89787 A32 1.76928 0.00052 -0.00001 0.00236 0.00236 1.77163 A33 1.96253 -0.00055 -0.00011 -0.00194 -0.00205 1.96048 D1 -1.16857 0.00002 0.00001 0.00115 0.00117 -1.16740 D2 0.94438 -0.00003 0.00005 0.00025 0.00030 0.94468 D3 3.06076 -0.00001 0.00040 -0.00034 0.00005 3.06081 D4 3.01728 0.00003 -0.00007 0.00147 0.00140 3.01868 D5 -1.15296 -0.00002 -0.00003 0.00057 0.00054 -1.15242 D6 0.96342 0.00000 0.00031 -0.00003 0.00029 0.96371 D7 0.91863 0.00004 0.00001 0.00138 0.00139 0.92003 D8 3.03158 -0.00001 0.00005 0.00047 0.00052 3.03211 D9 -1.13523 0.00001 0.00040 -0.00012 0.00028 -1.13495 D10 3.08527 0.00001 0.00096 -0.00316 -0.00219 3.08307 D11 0.89227 -0.00003 0.00070 -0.00323 -0.00254 0.88973 D12 -1.19209 0.00008 0.00051 -0.00123 -0.00072 -1.19281 D13 -1.05640 -0.00005 0.00090 -0.00399 -0.00309 -1.05949 D14 3.03379 -0.00009 0.00063 -0.00406 -0.00343 3.03036 D15 0.94943 0.00002 0.00045 -0.00206 -0.00162 0.94781 D16 1.01595 0.00000 0.00061 -0.00242 -0.00181 1.01414 D17 -1.17705 -0.00004 0.00034 -0.00250 -0.00216 -1.17920 D18 3.02178 0.00007 0.00016 -0.00050 -0.00034 3.02144 D19 2.98307 0.00000 -0.00062 0.00017 -0.00045 2.98262 D20 0.91582 0.00000 -0.00038 -0.00028 -0.00066 0.91516 D21 -1.13668 -0.00006 -0.00034 -0.00086 -0.00120 -1.13788 D22 0.81920 0.00002 0.00022 0.00134 0.00156 0.82076 D23 -1.19489 0.00000 0.00004 0.00134 0.00138 -1.19351 D24 2.94344 0.00000 0.00020 0.00104 0.00124 2.94468 D25 -1.34972 0.00004 -0.00010 0.00182 0.00173 -1.34800 D26 2.91937 0.00002 -0.00028 0.00182 0.00154 2.92091 D27 0.77451 0.00003 -0.00011 0.00152 0.00141 0.77592 D28 2.91254 -0.00001 0.00021 0.00010 0.00031 2.91286 D29 0.89845 -0.00003 0.00004 0.00010 0.00013 0.89858 D30 -1.24641 -0.00002 0.00020 -0.00021 -0.00001 -1.24641 D31 -1.30353 -0.00001 -0.00039 0.00248 0.00210 -1.30144 D32 0.72691 0.00000 -0.00052 0.00310 0.00258 0.72949 D33 2.80313 0.00007 -0.00058 0.00423 0.00366 2.80678 D34 1.04387 0.00002 0.00014 -0.00012 0.00002 1.04390 D35 -1.05296 0.00000 0.00015 -0.00049 -0.00034 -1.05330 D36 3.13951 0.00000 0.00017 -0.00040 -0.00023 3.13928 D37 3.13674 -0.00001 0.00023 -0.00076 -0.00054 3.13620 D38 1.03990 -0.00003 0.00024 -0.00114 -0.00090 1.03900 D39 -1.05081 -0.00002 0.00026 -0.00105 -0.00079 -1.05160 D40 -1.09073 0.00002 0.00030 -0.00041 -0.00010 -1.09083 D41 3.09563 0.00000 0.00031 -0.00078 -0.00047 3.09516 D42 1.00491 0.00001 0.00033 -0.00069 -0.00036 1.00456 D43 -1.81501 -0.00014 -0.00944 -0.00358 -0.01302 -1.82803 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.017511 0.001800 NO RMS Displacement 0.003223 0.001200 NO Predicted change in Energy=-5.140678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.419272 1.511543 1.987435 2 6 0 -1.131918 0.729027 1.731422 3 1 0 -0.930890 -0.142788 2.352616 4 1 0 -2.135786 1.086031 1.952119 5 6 0 -1.009850 0.389007 0.259970 6 1 0 -1.334383 1.235127 -0.352740 7 6 0 0.410107 0.018873 -0.189130 8 1 0 0.378534 -0.264040 -1.240457 9 6 0 1.099086 -1.040404 0.644332 10 1 0 0.386188 -1.854498 0.783418 11 1 0 1.313165 -0.633350 1.634536 12 6 0 2.378531 -1.561136 0.002280 13 1 0 3.099339 -0.757815 -0.148314 14 1 0 2.169971 -2.012975 -0.968374 15 1 0 2.846211 -2.318123 0.630503 16 8 0 -1.892013 -0.704829 0.051128 17 8 0 -1.995404 -0.948568 -1.348369 18 1 0 -2.865378 -0.585124 -1.542848 19 8 0 1.230089 1.218329 -0.108365 20 8 0 0.977659 2.055519 -1.072022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088916 0.000000 3 H 1.769725 1.089200 0.000000 4 H 1.768822 1.088076 1.766966 0.000000 5 C 2.143130 1.515152 2.160604 2.148707 0.000000 6 H 2.527895 2.154265 3.062745 2.444760 1.093917 7 C 2.766472 2.563334 2.878348 3.493615 1.534591 8 H 3.769413 3.478464 3.826156 4.282177 2.146011 9 C 3.259106 3.047956 2.800849 4.086127 2.576541 10 H 3.664513 3.142922 2.669650 4.046347 2.693740 11 H 2.779648 2.800695 2.406673 3.866833 2.886355 12 C 4.605421 4.534097 4.299775 5.584660 3.917983 13 H 4.700216 4.862884 4.782850 5.934486 4.285712 14 H 5.278562 5.070498 4.913443 6.055796 4.170085 15 H 5.212579 5.130561 4.686603 6.176992 4.725998 16 O 3.290981 2.336038 2.556657 2.623046 1.420669 17 O 4.434402 3.611792 3.934433 3.879758 2.312396 18 H 4.779366 3.930995 4.371790 3.942062 2.764428 19 O 2.683047 3.033695 3.546674 3.948697 2.416769 20 O 3.406992 3.750892 4.494804 4.447345 2.915760 6 7 8 9 10 6 H 0.000000 7 C 2.132906 0.000000 8 H 2.443282 1.089185 0.000000 9 C 3.477638 1.513743 2.162028 0.000000 10 H 3.714432 2.110911 2.574041 1.091017 0.000000 11 H 3.801313 2.136976 3.045572 1.091800 1.753537 12 C 4.661637 2.531355 2.688278 1.523277 2.160016 13 H 4.865336 2.799442 2.973107 2.170058 3.071160 14 H 4.817642 2.798705 2.518343 2.166451 2.505149 15 H 5.574022 3.473896 3.716070 2.164533 2.507996 16 O 2.058516 2.425124 2.649126 3.067764 2.654842 17 O 2.489327 2.840116 2.473015 3.681733 3.322229 18 H 2.659627 3.595298 3.273759 4.550606 4.194700 19 O 2.576144 1.455193 2.050414 2.384447 3.309035 20 O 2.556550 2.291187 2.401599 3.541942 4.368150 11 12 13 14 15 11 H 0.000000 12 C 2.158715 0.000000 13 H 2.526749 1.089756 0.000000 14 H 3.068000 1.090791 1.763987 0.000000 15 H 2.489331 1.089228 1.762155 1.762618 0.000000 16 O 3.575676 4.355823 4.995615 4.387522 5.038766 17 O 4.465838 4.618527 5.237644 4.315983 5.406741 18 H 5.249601 5.553251 6.128000 5.265313 6.352086 19 O 2.544272 3.009417 2.720448 3.473373 3.957811 20 O 3.829887 4.024520 3.642747 4.240873 5.051616 16 17 18 19 20 16 O 0.000000 17 O 1.424321 0.000000 18 H 1.871504 0.962689 0.000000 19 O 3.670353 4.078830 4.699258 0.000000 20 O 4.137149 4.235565 4.686535 1.301247 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.406238 1.463395 2.030800 2 6 0 -1.117476 0.685199 1.758236 3 1 0 -0.909132 -0.202229 2.354407 4 1 0 -2.121288 1.032076 1.994771 5 6 0 -1.003475 0.385466 0.277408 6 1 0 -1.335168 1.246482 -0.310201 7 6 0 0.415010 0.033299 -0.190404 8 1 0 0.377830 -0.221294 -1.248763 9 6 0 1.113368 -1.045278 0.609839 10 1 0 0.404517 -1.865692 0.731371 11 1 0 1.332179 -0.664207 1.609305 12 6 0 2.390696 -1.543352 -0.054034 13 1 0 3.107424 -0.733365 -0.187410 14 1 0 2.177701 -1.969696 -1.035201 15 1 0 2.865287 -2.315109 0.550592 16 8 0 -1.882723 -0.705888 0.044657 17 8 0 -1.994087 -0.912224 -1.360231 18 1 0 -2.866679 -0.547178 -1.539378 19 8 0 1.230854 1.233436 -0.082440 20 8 0 0.969060 2.095277 -1.021556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7247167 1.1854374 1.0177068 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 505.3107300474 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 = 505.2985968862 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000421 -0.000924 0.000250 Ang= -0.12 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) = -497.864052018 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -0.000016874 -0.000013336 -0.000012027 2 6 -0.000060229 -0.000015304 0.000019247 3 1 -0.000028976 0.000047070 -0.000029733 4 1 0.000036236 -0.000013917 -0.000011011 5 6 0.000020897 0.000060814 0.000016355 6 1 -0.000018035 -0.000080282 0.000013132 7 6 0.000023078 0.000018615 0.000035783 8 1 0.000024453 0.000033164 0.000068301 9 6 0.000020709 -0.000076655 0.000015765 10 1 0.000038148 -0.000015847 -0.000007023 11 1 0.000004822 -0.000014557 -0.000084432 12 6 -0.000004989 0.000007065 -0.000006230 13 1 -0.000033162 -0.000026765 0.000010073 14 1 0.000000058 0.000020179 0.000041746 15 1 -0.000015020 0.000016663 -0.000010195 16 8 -0.000075586 0.000007913 0.000036019 17 8 0.000019996 0.000034867 -0.000076159 18 1 0.000084125 -0.000003797 0.000091793 19 8 0.000027216 -0.000297837 0.000167906 20 8 -0.000046867 0.000311945 -0.000279308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311945 RMS 0.000079152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416813 RMS 0.000061737 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= -4.12D-06 DEPred=-5.14D-06 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 7.0200D-01 5.0994D-02 Trust test= 8.00D-01 RLast= 1.70D-02 DXMaxT set to 4.17D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.00318 0.00428 0.00449 0.00570 Eigenvalues --- 0.00717 0.01254 0.03538 0.03784 0.04158 Eigenvalues --- 0.04842 0.04848 0.05462 0.05515 0.05525 Eigenvalues --- 0.05684 0.05763 0.07596 0.07810 0.08441 Eigenvalues --- 0.12256 0.15776 0.15981 0.16000 0.16000 Eigenvalues --- 0.16008 0.16070 0.16348 0.16972 0.17298 Eigenvalues --- 0.19351 0.19729 0.21962 0.24980 0.26724 Eigenvalues --- 0.28986 0.29318 0.29943 0.32775 0.33807 Eigenvalues --- 0.34013 0.34027 0.34106 0.34135 0.34190 Eigenvalues --- 0.34238 0.34317 0.34381 0.35357 0.36484 Eigenvalues --- 0.37853 0.43263 0.49655 0.58012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.90849283D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82105 0.16387 0.01508 Iteration 1 RMS(Cart)= 0.00152189 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 -0.00002 -0.00010 0.00008 -0.00002 2.05774 R2 2.05829 -0.00006 -0.00010 -0.00002 -0.00012 2.05817 R3 2.05617 -0.00004 -0.00010 0.00003 -0.00007 2.05610 R4 2.86322 -0.00003 -0.00002 -0.00007 -0.00009 2.86313 R5 2.06720 -0.00006 -0.00014 0.00002 -0.00012 2.06708 R6 2.89996 0.00006 -0.00004 0.00017 0.00012 2.90008 R7 2.68468 -0.00005 -0.00013 0.00013 0.00000 2.68468 R8 2.05826 -0.00008 -0.00010 -0.00006 -0.00017 2.05809 R9 2.86056 0.00005 -0.00004 0.00013 0.00010 2.86066 R10 2.74992 -0.00001 0.00007 -0.00007 0.00000 2.74992 R11 2.06172 -0.00001 -0.00009 0.00008 0.00000 2.06172 R12 2.06320 -0.00008 -0.00010 -0.00006 -0.00017 2.06303 R13 2.87858 -0.00007 -0.00003 -0.00018 -0.00022 2.87836 R14 2.05934 -0.00004 -0.00010 0.00003 -0.00008 2.05926 R15 2.06130 -0.00005 -0.00010 0.00002 -0.00008 2.06121 R16 2.05834 -0.00002 -0.00009 0.00007 -0.00003 2.05831 R17 2.69158 -0.00003 0.00009 0.00000 0.00010 2.69167 R18 1.81922 -0.00010 -0.00028 0.00024 -0.00004 1.81918 R19 2.45900 0.00042 -0.00021 0.00093 0.00072 2.45972 A1 1.89686 0.00001 0.00000 0.00010 0.00010 1.89697 A2 1.89688 0.00000 -0.00003 0.00003 0.00001 1.89689 A3 1.91439 -0.00001 0.00004 -0.00007 -0.00003 1.91435 A4 1.89360 -0.00001 -0.00001 -0.00004 -0.00004 1.89355 A5 1.93840 0.00001 0.00004 0.00000 0.00004 1.93844 A6 1.92297 -0.00001 -0.00005 -0.00003 -0.00008 1.92290 A7 1.92460 -0.00003 0.00003 -0.00008 -0.00005 1.92456 A8 1.99641 0.00014 0.00013 0.00056 0.00069 1.99711 A9 1.83954 -0.00002 0.00002 -0.00001 0.00002 1.83956 A10 1.87250 -0.00003 0.00003 -0.00016 -0.00012 1.87238 A11 1.90602 0.00000 -0.00023 -0.00018 -0.00042 1.90560 A12 1.92393 -0.00006 0.00000 -0.00017 -0.00017 1.92376 A13 1.89474 -0.00002 0.00004 -0.00030 -0.00026 1.89448 A14 2.01396 0.00005 0.00016 0.00019 0.00035 2.01431 A15 1.88215 0.00000 -0.00002 0.00026 0.00024 1.88239 A16 1.94216 -0.00003 -0.00014 -0.00013 -0.00027 1.94189 A17 1.85877 -0.00002 -0.00028 -0.00008 -0.00036 1.85840 A18 1.86478 0.00002 0.00020 0.00007 0.00027 1.86505 A19 1.87019 0.00003 0.00008 0.00019 0.00027 1.87046 A20 1.90468 -0.00001 -0.00003 -0.00005 -0.00008 1.90459 A21 1.97082 0.00000 0.00004 -0.00009 -0.00005 1.97076 A22 1.86575 0.00001 -0.00003 0.00022 0.00019 1.86594 A23 1.92568 -0.00003 -0.00002 -0.00014 -0.00016 1.92552 A24 1.92307 -0.00001 -0.00004 -0.00010 -0.00013 1.92293 A25 1.94101 -0.00001 -0.00002 -0.00002 -0.00003 1.94097 A26 1.93487 -0.00001 -0.00004 0.00000 -0.00004 1.93483 A27 1.93383 -0.00001 0.00009 -0.00019 -0.00010 1.93373 A28 1.88478 0.00001 -0.00002 0.00010 0.00008 1.88486 A29 1.88389 0.00001 0.00000 0.00006 0.00006 1.88395 A30 1.88331 0.00001 -0.00001 0.00007 0.00005 1.88336 A31 1.89787 -0.00020 -0.00038 -0.00008 -0.00046 1.89741 A32 1.77163 -0.00014 -0.00042 -0.00014 -0.00056 1.77107 A33 1.96048 0.00015 0.00035 -0.00011 0.00024 1.96072 D1 -1.16740 -0.00002 -0.00021 -0.00038 -0.00059 -1.16799 D2 0.94468 0.00001 -0.00005 -0.00025 -0.00030 0.94438 D3 3.06081 0.00001 0.00004 -0.00013 -0.00009 3.06073 D4 3.01868 -0.00003 -0.00026 -0.00047 -0.00073 3.01795 D5 -1.15242 0.00000 -0.00010 -0.00034 -0.00044 -1.15286 D6 0.96371 0.00000 -0.00001 -0.00021 -0.00022 0.96349 D7 0.92003 -0.00002 -0.00025 -0.00041 -0.00065 0.91937 D8 3.03211 0.00001 -0.00009 -0.00027 -0.00036 3.03175 D9 -1.13495 0.00000 0.00000 -0.00015 -0.00015 -1.13510 D10 3.08307 0.00001 0.00051 0.00120 0.00171 3.08479 D11 0.88973 0.00003 0.00054 0.00148 0.00202 0.89175 D12 -1.19281 -0.00002 0.00019 0.00109 0.00128 -1.19153 D13 -1.05949 0.00003 0.00066 0.00136 0.00202 -1.05747 D14 3.03036 0.00005 0.00069 0.00164 0.00233 3.03269 D15 0.94781 0.00000 0.00034 0.00124 0.00159 0.94940 D16 1.01414 -0.00001 0.00040 0.00095 0.00135 1.01549 D17 -1.17920 0.00001 0.00043 0.00123 0.00166 -1.17754 D18 3.02144 -0.00005 0.00008 0.00084 0.00092 3.02236 D19 2.98262 -0.00004 0.00000 0.00026 0.00027 2.98289 D20 0.91516 0.00000 0.00007 0.00045 0.00052 0.91568 D21 -1.13788 0.00007 0.00017 0.00085 0.00102 -1.13686 D22 0.82076 -0.00001 -0.00025 0.00007 -0.00018 0.82058 D23 -1.19351 -0.00003 -0.00024 -0.00026 -0.00050 -1.19401 D24 2.94468 -0.00002 -0.00020 -0.00003 -0.00023 2.94445 D25 -1.34800 0.00000 -0.00032 0.00044 0.00012 -1.34788 D26 2.92091 -0.00002 -0.00031 0.00011 -0.00020 2.92071 D27 0.77592 -0.00001 -0.00027 0.00034 0.00007 0.77599 D28 2.91286 0.00004 -0.00003 0.00056 0.00054 2.91339 D29 0.89858 0.00001 -0.00002 0.00023 0.00021 0.89880 D30 -1.24641 0.00002 0.00003 0.00046 0.00049 -1.24593 D31 -1.30144 0.00004 -0.00042 0.00190 0.00148 -1.29996 D32 0.72949 0.00001 -0.00053 0.00163 0.00111 0.73060 D33 2.80678 -0.00003 -0.00073 0.00148 0.00075 2.80753 D34 1.04390 -0.00001 0.00001 -0.00010 -0.00008 1.04381 D35 -1.05330 -0.00001 0.00008 -0.00021 -0.00013 -1.05343 D36 3.13928 -0.00001 0.00006 -0.00016 -0.00010 3.13918 D37 3.13620 0.00001 0.00012 -0.00001 0.00011 3.13631 D38 1.03900 0.00001 0.00019 -0.00012 0.00007 1.03907 D39 -1.05160 0.00001 0.00017 -0.00008 0.00010 -1.05150 D40 -1.09083 0.00000 0.00006 0.00011 0.00016 -1.09067 D41 3.09516 0.00000 0.00012 0.00000 0.00012 3.09528 D42 1.00456 0.00000 0.00011 0.00004 0.00015 1.00470 D43 -1.82803 0.00003 0.00116 0.00018 0.00134 -1.82669 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004830 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-5.946042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.420437 1.513470 1.987003 2 6 0 -1.132793 0.730549 1.731459 3 1 0 -0.932099 -0.140521 2.353692 4 1 0 -2.136824 1.087628 1.951112 5 6 0 -1.009838 0.388995 0.260485 6 1 0 -1.334750 1.234160 -0.353228 7 6 0 0.410229 0.018899 -0.188523 8 1 0 0.378588 -0.263283 -1.239952 9 6 0 1.099135 -1.041309 0.643909 10 1 0 0.386331 -1.855582 0.782416 11 1 0 1.313570 -0.635080 1.634276 12 6 0 2.378323 -1.561562 0.001230 13 1 0 3.099140 -0.758188 -0.148742 14 1 0 2.169515 -2.012524 -0.969729 15 1 0 2.845946 -2.319127 0.628773 16 8 0 -1.891577 -0.705310 0.052316 17 8 0 -1.993439 -0.950301 -1.347127 18 1 0 -2.862822 -0.586007 -1.542544 19 8 0 1.230512 1.218130 -0.107491 20 8 0 0.977277 2.056768 -1.070195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088907 0.000000 3 H 1.769731 1.089135 0.000000 4 H 1.768789 1.088041 1.766858 0.000000 5 C 2.143059 1.515105 2.160544 2.148583 0.000000 6 H 2.527976 2.154143 3.062563 2.444336 1.093853 7 C 2.767067 2.563922 2.879257 3.493953 1.534657 8 H 3.769420 3.478686 3.827172 4.281956 2.145810 9 C 3.261885 3.050204 2.803692 4.088103 2.576926 10 H 3.667754 3.145869 2.673687 4.049031 2.694407 11 H 2.783427 2.803405 2.409393 3.869538 2.886911 12 C 4.607838 4.536012 4.302595 5.586305 3.918102 13 H 4.702048 4.864231 4.784827 5.935633 4.285697 14 H 5.280411 5.072090 4.916251 6.056964 4.170012 15 H 5.215635 5.132914 4.689914 6.179204 4.726165 16 O 3.290935 2.336015 2.556544 2.623013 1.420670 17 O 4.434064 3.611601 3.934241 3.879703 2.312055 18 H 4.778153 3.930066 4.371134 3.941289 2.763167 19 O 2.683238 3.033923 3.546864 3.948903 2.417032 20 O 3.405177 3.749735 4.494085 4.445802 2.915613 6 7 8 9 10 6 H 0.000000 7 C 2.132824 0.000000 8 H 2.442159 1.089096 0.000000 9 C 3.477906 1.513794 2.161815 0.000000 10 H 3.714608 2.111154 2.573994 1.091015 0.000000 11 H 3.802345 2.136892 3.045260 1.091710 1.753585 12 C 4.661396 2.531256 2.687937 1.523162 2.159799 13 H 4.865248 2.799229 2.972722 2.169902 3.070938 14 H 4.816731 2.798579 2.517992 2.166287 2.504872 15 H 5.573903 3.473767 3.715708 2.164347 2.507626 16 O 2.058170 2.425035 2.649338 3.067122 2.654249 17 O 2.488689 2.838896 2.471839 3.679200 3.319306 18 H 2.657533 3.593348 3.271460 4.548074 4.192166 19 O 2.577055 1.455193 2.050080 2.384728 3.309424 20 O 2.556598 2.291681 2.402058 3.542751 4.368966 11 12 13 14 15 11 H 0.000000 12 C 2.158450 0.000000 13 H 2.526375 1.089715 0.000000 14 H 3.067708 1.090747 1.763967 0.000000 15 H 2.489022 1.089213 1.762149 1.762604 0.000000 16 O 3.574982 4.355207 4.995045 4.387010 5.037940 17 O 4.463679 4.615627 5.235207 4.312879 5.403472 18 H 5.247556 5.550185 6.125139 5.261890 6.348887 19 O 2.544610 3.009316 2.720166 3.473083 3.957765 20 O 3.830575 4.025320 3.643536 4.241540 5.052413 16 17 18 19 20 16 O 0.000000 17 O 1.424372 0.000000 18 H 1.871130 0.962666 0.000000 19 O 3.670505 4.078315 4.697837 0.000000 20 O 4.137563 4.236072 4.685481 1.301629 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.409297 1.469831 2.026438 2 6 0 -1.119927 0.690520 1.755516 3 1 0 -0.912224 -0.194849 2.354847 4 1 0 -2.124132 1.037869 1.989509 5 6 0 -1.003895 0.386012 0.275869 6 1 0 -1.335661 1.244755 -0.314898 7 6 0 0.415095 0.033061 -0.190030 8 1 0 0.378660 -0.223127 -1.247939 9 6 0 1.112943 -1.044559 0.612040 10 1 0 0.404214 -1.864972 0.734266 11 1 0 1.331323 -0.662091 1.610969 12 6 0 2.390570 -1.543410 -0.050410 13 1 0 3.107292 -0.733575 -0.184413 14 1 0 2.178106 -1.971054 -1.031077 15 1 0 2.864768 -2.314330 0.555563 16 8 0 -1.882385 -0.706463 0.045527 17 8 0 -1.991149 -0.917146 -1.358973 18 1 0 -2.863080 -0.551745 -1.540483 19 8 0 1.230990 1.233322 -0.083843 20 8 0 0.968958 2.094481 -1.024047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7241303 1.1860910 1.0175984 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 505.3067984881 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 = 505.2946660047 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001055 0.000358 -0.000140 Ang= 0.13 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) = -497.864052536 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.000012589 -0.000012379 -0.000001722 2 6 0.000009484 -0.000006430 -0.000003675 3 1 0.000003671 0.000006264 -0.000005572 4 1 0.000015106 -0.000005692 -0.000007151 5 6 0.000009328 0.000023427 0.000005245 6 1 0.000000099 -0.000018692 0.000008388 7 6 0.000000392 0.000060765 -0.000006509 8 1 0.000003521 -0.000003744 0.000016033 9 6 -0.000021300 -0.000003568 0.000018491 10 1 0.000012250 0.000019879 -0.000005563 11 1 -0.000008840 -0.000000528 -0.000008386 12 6 0.000021817 -0.000004797 -0.000007405 13 1 -0.000008705 -0.000015758 0.000001672 14 1 0.000004114 0.000006945 0.000014821 15 1 -0.000002538 0.000008298 -0.000011672 16 8 -0.000007222 -0.000007461 -0.000001884 17 8 -0.000064360 0.000027353 -0.000018604 18 1 0.000063757 -0.000025161 0.000016348 19 8 -0.000010609 -0.000070397 0.000020114 20 8 -0.000007378 0.000021678 -0.000022968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070397 RMS 0.000020698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070425 RMS 0.000013207 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= -5.18D-07 DEPred=-5.95D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 6.24D-03 DXMaxT set to 4.17D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00318 0.00431 0.00447 0.00569 Eigenvalues --- 0.00710 0.01266 0.03541 0.03779 0.04124 Eigenvalues --- 0.04839 0.04849 0.05472 0.05517 0.05546 Eigenvalues --- 0.05720 0.05766 0.07602 0.07820 0.08498 Eigenvalues --- 0.12239 0.15789 0.15991 0.16000 0.16002 Eigenvalues --- 0.16014 0.16099 0.16356 0.17002 0.17170 Eigenvalues --- 0.19298 0.20831 0.21996 0.25003 0.26696 Eigenvalues --- 0.29104 0.29644 0.29788 0.32463 0.33885 Eigenvalues --- 0.34015 0.34062 0.34077 0.34133 0.34196 Eigenvalues --- 0.34239 0.34322 0.34382 0.35093 0.36283 Eigenvalues --- 0.37783 0.43283 0.51266 0.53063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.96613201D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92544 0.05510 0.01660 0.00286 Iteration 1 RMS(Cart)= 0.00067584 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 -0.00002 -0.00001 -0.00003 -0.00004 2.05769 R2 2.05817 -0.00001 0.00000 -0.00002 -0.00003 2.05814 R3 2.05610 -0.00002 -0.00001 -0.00004 -0.00005 2.05605 R4 2.86313 -0.00002 0.00000 -0.00007 -0.00007 2.86306 R5 2.06708 -0.00002 -0.00001 -0.00005 -0.00005 2.06703 R6 2.90008 -0.00002 -0.00002 -0.00003 -0.00005 2.90003 R7 2.68468 0.00001 -0.00001 0.00004 0.00003 2.68470 R8 2.05809 -0.00001 0.00000 -0.00005 -0.00005 2.05805 R9 2.86066 -0.00001 -0.00001 0.00001 0.00000 2.86066 R10 2.74992 -0.00005 0.00001 -0.00014 -0.00013 2.74978 R11 2.06172 -0.00002 -0.00001 -0.00005 -0.00006 2.06166 R12 2.06303 -0.00001 0.00000 -0.00003 -0.00003 2.06300 R13 2.87836 0.00001 0.00001 0.00003 0.00004 2.87840 R14 2.05926 -0.00002 -0.00001 -0.00004 -0.00005 2.05921 R15 2.06121 -0.00002 -0.00001 -0.00004 -0.00005 2.06116 R16 2.05831 -0.00001 -0.00001 -0.00002 -0.00003 2.05828 R17 2.69167 0.00000 0.00001 0.00000 0.00001 2.69168 R18 1.81918 -0.00007 -0.00003 -0.00009 -0.00012 1.81906 R19 2.45972 0.00003 -0.00008 0.00018 0.00011 2.45983 A1 1.89697 0.00000 -0.00001 0.00000 -0.00001 1.89696 A2 1.89689 0.00000 0.00000 0.00000 0.00000 1.89688 A3 1.91435 0.00000 0.00001 0.00001 0.00002 1.91437 A4 1.89355 0.00000 0.00000 0.00002 0.00003 1.89358 A5 1.93844 0.00000 0.00000 0.00000 0.00000 1.93844 A6 1.92290 -0.00001 0.00000 -0.00003 -0.00003 1.92287 A7 1.92456 0.00001 0.00001 0.00008 0.00008 1.92464 A8 1.99711 -0.00003 -0.00004 -0.00004 -0.00008 1.99703 A9 1.83956 0.00001 0.00000 -0.00001 -0.00001 1.83955 A10 1.87238 0.00001 0.00001 0.00007 0.00009 1.87247 A11 1.90560 -0.00001 0.00000 -0.00008 -0.00008 1.90552 A12 1.92376 0.00001 0.00001 -0.00002 -0.00001 1.92375 A13 1.89448 0.00001 0.00003 0.00003 0.00006 1.89454 A14 2.01431 -0.00003 -0.00001 -0.00012 -0.00013 2.01418 A15 1.88239 0.00002 -0.00002 0.00014 0.00012 1.88251 A16 1.94189 0.00001 0.00001 -0.00002 -0.00002 1.94187 A17 1.85840 0.00000 -0.00001 0.00001 0.00001 1.85841 A18 1.86505 0.00000 0.00000 -0.00003 -0.00003 1.86502 A19 1.87046 -0.00001 -0.00001 -0.00002 -0.00003 1.87043 A20 1.90459 -0.00001 0.00000 -0.00005 -0.00005 1.90454 A21 1.97076 0.00001 0.00001 0.00005 0.00005 1.97082 A22 1.86594 0.00000 -0.00002 0.00002 0.00000 1.86594 A23 1.92552 0.00000 0.00001 -0.00001 0.00000 1.92552 A24 1.92293 0.00000 0.00001 0.00002 0.00003 1.92296 A25 1.94097 0.00001 0.00000 0.00003 0.00003 1.94100 A26 1.93483 0.00000 0.00000 -0.00001 -0.00001 1.93481 A27 1.93373 0.00001 0.00002 0.00001 0.00003 1.93376 A28 1.88486 0.00000 -0.00001 0.00000 -0.00001 1.88485 A29 1.88395 0.00000 0.00000 -0.00002 -0.00002 1.88394 A30 1.88336 0.00000 0.00000 -0.00002 -0.00002 1.88334 A31 1.89741 0.00000 -0.00001 0.00000 -0.00001 1.89740 A32 1.77107 0.00000 0.00000 -0.00003 -0.00003 1.77104 A33 1.96072 0.00000 0.00002 0.00002 0.00003 1.96075 D1 -1.16799 0.00000 0.00002 0.00010 0.00012 -1.16787 D2 0.94438 0.00000 0.00002 0.00023 0.00024 0.94463 D3 3.06073 0.00000 0.00001 0.00017 0.00018 3.06091 D4 3.01795 0.00000 0.00003 0.00010 0.00012 3.01808 D5 -1.15286 0.00000 0.00002 0.00022 0.00024 -1.15261 D6 0.96349 0.00000 0.00002 0.00017 0.00018 0.96367 D7 0.91937 0.00000 0.00002 0.00009 0.00011 0.91948 D8 3.03175 0.00000 0.00002 0.00021 0.00023 3.03198 D9 -1.13510 0.00000 0.00001 0.00016 0.00017 -1.13492 D10 3.08479 -0.00001 -0.00006 -0.00093 -0.00099 3.08379 D11 0.89175 -0.00001 -0.00009 -0.00083 -0.00092 0.89084 D12 -1.19153 0.00000 -0.00007 -0.00082 -0.00089 -1.19242 D13 -1.05747 -0.00001 -0.00007 -0.00081 -0.00087 -1.05834 D14 3.03269 0.00000 -0.00009 -0.00071 -0.00080 3.03188 D15 0.94940 0.00000 -0.00008 -0.00070 -0.00077 0.94863 D16 1.01549 -0.00001 -0.00005 -0.00087 -0.00093 1.01456 D17 -1.17754 0.00000 -0.00007 -0.00078 -0.00085 -1.17839 D18 3.02236 0.00000 -0.00006 -0.00077 -0.00083 3.02153 D19 2.98289 0.00001 -0.00003 -0.00011 -0.00013 2.98275 D20 0.91568 0.00000 -0.00003 -0.00015 -0.00018 0.91549 D21 -1.13686 -0.00001 -0.00006 -0.00017 -0.00023 -1.13709 D22 0.82058 0.00000 -0.00001 0.00018 0.00017 0.82075 D23 -1.19401 0.00000 0.00001 0.00020 0.00021 -1.19380 D24 2.94445 0.00000 0.00000 0.00018 0.00017 2.94462 D25 -1.34788 0.00000 -0.00004 0.00025 0.00021 -1.34767 D26 2.92071 0.00000 -0.00002 0.00027 0.00025 2.92096 D27 0.77599 0.00000 -0.00004 0.00025 0.00021 0.77620 D28 2.91339 0.00000 -0.00004 0.00027 0.00023 2.91362 D29 0.89880 0.00001 -0.00002 0.00029 0.00027 0.89906 D30 -1.24593 0.00000 -0.00003 0.00026 0.00023 -1.24570 D31 -1.29996 -0.00001 -0.00016 0.00029 0.00013 -1.29983 D32 0.73060 0.00001 -0.00015 0.00040 0.00026 0.73086 D33 2.80753 0.00001 -0.00014 0.00037 0.00022 2.80776 D34 1.04381 0.00000 0.00001 0.00007 0.00008 1.04390 D35 -1.05343 0.00000 0.00002 0.00006 0.00008 -1.05335 D36 3.13918 0.00000 0.00002 0.00008 0.00010 3.13928 D37 3.13631 0.00000 0.00001 0.00007 0.00007 3.13638 D38 1.03907 0.00000 0.00002 0.00005 0.00007 1.03914 D39 -1.05150 0.00000 0.00001 0.00008 0.00009 -1.05141 D40 -1.09067 0.00000 0.00000 0.00009 0.00009 -1.09058 D41 3.09528 0.00000 0.00001 0.00008 0.00009 3.09537 D42 1.00470 0.00000 0.00000 0.00010 0.00011 1.00481 D43 -1.82669 0.00000 -0.00007 0.00037 0.00030 -1.82639 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002508 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-3.786650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.420241 1.512721 1.987332 2 6 0 -1.132578 0.729892 1.731554 3 1 0 -0.931759 -0.141417 2.353388 4 1 0 -2.136575 1.086837 1.951461 5 6 0 -1.009826 0.388960 0.260456 6 1 0 -1.334719 1.234340 -0.352919 7 6 0 0.410143 0.018806 -0.188723 8 1 0 0.378326 -0.263908 -1.239977 9 6 0 1.099190 -1.040992 0.644113 10 1 0 0.386475 -1.855243 0.782946 11 1 0 1.313547 -0.634315 1.634294 12 6 0 2.378449 -1.561416 0.001663 13 1 0 3.099235 -0.758100 -0.148578 14 1 0 2.169694 -2.012723 -0.969119 15 1 0 2.846092 -2.318736 0.629455 16 8 0 -1.891749 -0.705147 0.051921 17 8 0 -1.993927 -0.949412 -1.347629 18 1 0 -2.863137 -0.584679 -1.542692 19 8 0 1.230447 1.217989 -0.108432 20 8 0 0.976900 2.056348 -1.071372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088884 0.000000 3 H 1.769695 1.089121 0.000000 4 H 1.768747 1.088015 1.766843 0.000000 5 C 2.143024 1.515069 2.160500 2.148510 0.000000 6 H 2.527952 2.154149 3.062545 2.444360 1.093824 7 C 2.767044 2.563805 2.879011 3.493831 1.534630 8 H 3.769568 3.478573 3.826696 4.281883 2.145811 9 C 3.261036 3.049483 2.802786 4.087418 2.576802 10 H 3.666677 3.144886 2.672308 4.048092 2.694272 11 H 2.782161 2.802508 2.408619 3.868630 2.886623 12 C 4.607153 4.535408 4.301684 5.585731 3.918080 13 H 4.701643 4.863873 4.784250 5.935290 4.285726 14 H 5.279878 5.071545 4.915267 6.056485 4.170046 15 H 5.214673 5.132112 4.688798 6.178397 4.726086 16 O 3.290910 2.335989 2.556584 2.622861 1.420685 17 O 4.434022 3.611558 3.934283 3.879517 2.312062 18 H 4.777855 3.929837 4.371057 3.940935 2.762983 19 O 2.684001 3.034415 3.547347 3.949328 2.417062 20 O 3.406347 3.750437 4.494678 4.446482 2.915652 6 7 8 9 10 6 H 0.000000 7 C 2.132845 0.000000 8 H 2.442569 1.089071 0.000000 9 C 3.477804 1.513795 2.161782 0.000000 10 H 3.714596 2.111105 2.573836 1.090983 0.000000 11 H 3.801868 2.136843 3.045205 1.091692 1.753545 12 C 4.661501 2.531319 2.688064 1.523183 2.159791 13 H 4.865339 2.799359 2.972999 2.169923 3.070916 14 H 4.817056 2.798597 2.518077 2.166277 2.504875 15 H 5.573920 3.473811 3.715772 2.164373 2.507609 16 O 2.058102 2.425021 2.648950 3.067442 2.654699 17 O 2.488529 2.839026 2.471658 3.680055 3.320571 18 H 2.657151 3.593298 3.271332 4.548667 4.193197 19 O 2.576843 1.455123 2.050006 2.384648 3.309320 20 O 2.556454 2.291693 2.402146 3.542790 4.368941 11 12 13 14 15 11 H 0.000000 12 C 2.158475 0.000000 13 H 2.526388 1.089689 0.000000 14 H 3.067695 1.090722 1.763920 0.000000 15 H 2.489110 1.089195 1.762101 1.762554 0.000000 16 O 3.575311 4.355492 4.995291 4.387208 5.038289 17 O 4.464363 4.616580 5.235898 4.313889 5.404600 18 H 5.247894 5.550970 6.125644 5.262858 6.349840 19 O 2.544608 3.009173 2.720094 3.472818 3.957677 20 O 3.830618 4.025414 3.643759 4.241527 5.052529 16 17 18 19 20 16 O 0.000000 17 O 1.424375 0.000000 18 H 1.871068 0.962603 0.000000 19 O 3.670459 4.077968 4.697248 0.000000 20 O 4.137244 4.235177 4.684341 1.301686 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.408966 1.466135 2.029114 2 6 0 -1.119464 0.687154 1.756998 3 1 0 -0.911352 -0.199233 2.354654 4 1 0 -2.123664 1.033828 1.991897 5 6 0 -1.003831 0.385354 0.276802 6 1 0 -1.335855 1.245056 -0.312368 7 6 0 0.415054 0.033293 -0.190004 8 1 0 0.378318 -0.221968 -1.248100 9 6 0 1.113405 -1.044899 0.610860 10 1 0 0.404957 -1.865615 0.732391 11 1 0 1.331797 -0.663325 1.610108 12 6 0 2.391094 -1.542739 -0.052280 13 1 0 3.107593 -0.732622 -0.185549 14 1 0 2.178605 -1.969411 -1.033337 15 1 0 2.865576 -2.314165 0.552794 16 8 0 -1.882320 -0.706774 0.044730 17 8 0 -1.991604 -0.914797 -1.360129 18 1 0 -2.863466 -0.548895 -1.540616 19 8 0 1.230735 1.233544 -0.083027 20 8 0 0.968052 2.095683 -1.022229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7242264 1.1858759 1.0177055 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 505.3077869280 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 = 505.2956541822 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000653 -0.000103 -0.000088 Ang= -0.08 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) = -497.864052606 A.U. after 12 cycles NFock= 12 Conv=0.17D-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 -0.000000150 -0.000000173 0.000001049 2 6 -0.000001782 -0.000000981 -0.000002947 3 1 -0.000001203 0.000002117 0.000000360 4 1 0.000000217 0.000000379 0.000000975 5 6 0.000005608 0.000007652 0.000000523 6 1 0.000002455 -0.000001203 0.000001346 7 6 0.000002861 0.000033281 -0.000009378 8 1 -0.000004545 -0.000006552 -0.000001892 9 6 0.000004568 0.000001706 0.000003146 10 1 0.000000082 0.000001257 -0.000002823 11 1 0.000001372 -0.000001600 0.000000257 12 6 0.000002012 -0.000000476 0.000000622 13 1 -0.000000960 -0.000000855 0.000000290 14 1 0.000000270 0.000000497 -0.000000569 15 1 -0.000000842 0.000000686 -0.000001435 16 8 0.000000912 -0.000012594 -0.000003825 17 8 -0.000009349 0.000004803 0.000002085 18 1 0.000006355 -0.000003249 -0.000000753 19 8 -0.000006095 -0.000009018 -0.000000593 20 8 -0.000001788 -0.000015676 0.000013562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033281 RMS 0.000006247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024479 RMS 0.000004434 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.01D-08 DEPred=-3.79D-08 R= 1.85D+00 Trust test= 1.85D+00 RLast= 2.86D-03 DXMaxT set to 4.17D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00305 0.00317 0.00435 0.00455 0.00560 Eigenvalues --- 0.00698 0.01242 0.03535 0.03709 0.04181 Eigenvalues --- 0.04817 0.04851 0.05472 0.05519 0.05553 Eigenvalues --- 0.05724 0.05768 0.07601 0.07724 0.08503 Eigenvalues --- 0.12273 0.15779 0.15915 0.15998 0.16003 Eigenvalues --- 0.16037 0.16047 0.16166 0.16858 0.17097 Eigenvalues --- 0.19423 0.21680 0.22243 0.24970 0.26961 Eigenvalues --- 0.28634 0.29476 0.29809 0.31385 0.33352 Eigenvalues --- 0.33911 0.34027 0.34106 0.34129 0.34208 Eigenvalues --- 0.34230 0.34258 0.34353 0.34563 0.35538 Eigenvalues --- 0.37797 0.43195 0.50773 0.56137 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: 0.88446 0.11779 -0.00048 -0.00225 0.00048 Iteration 1 RMS(Cart)= 0.00030615 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 0.00000 0.00001 -0.00001 -0.00001 2.05769 R2 2.05814 0.00000 0.00000 -0.00001 -0.00001 2.05813 R3 2.05605 0.00000 0.00001 -0.00001 -0.00001 2.05604 R4 2.86306 0.00000 0.00001 -0.00002 -0.00001 2.86305 R5 2.06703 0.00000 0.00001 -0.00002 -0.00001 2.06701 R6 2.90003 0.00000 0.00001 -0.00002 -0.00002 2.90001 R7 2.68470 0.00001 0.00000 0.00003 0.00003 2.68473 R8 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R9 2.86066 0.00000 0.00000 0.00001 0.00001 2.86067 R10 2.74978 -0.00002 0.00002 -0.00011 -0.00009 2.74969 R11 2.06166 0.00000 0.00001 -0.00002 -0.00001 2.06164 R12 2.06300 0.00000 0.00000 -0.00001 -0.00001 2.06299 R13 2.87840 0.00000 -0.00001 0.00002 0.00001 2.87841 R14 2.05921 0.00000 0.00001 -0.00002 -0.00001 2.05920 R15 2.06116 0.00000 0.00001 -0.00001 -0.00001 2.06116 R16 2.05828 0.00000 0.00000 -0.00001 -0.00001 2.05827 R17 2.69168 0.00000 0.00000 -0.00002 -0.00002 2.69166 R18 1.81906 -0.00001 0.00001 -0.00005 -0.00003 1.81902 R19 2.45983 -0.00002 -0.00001 0.00000 -0.00001 2.45982 A1 1.89696 0.00000 0.00000 -0.00001 -0.00001 1.89695 A2 1.89688 0.00000 0.00000 -0.00001 -0.00001 1.89687 A3 1.91437 0.00000 0.00000 0.00000 0.00000 1.91438 A4 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A5 1.93844 0.00000 0.00000 0.00002 0.00002 1.93846 A6 1.92287 0.00000 0.00000 0.00000 0.00000 1.92286 A7 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 A8 1.99703 0.00001 0.00001 0.00000 0.00001 1.99704 A9 1.83955 0.00000 0.00000 0.00001 0.00001 1.83956 A10 1.87247 0.00000 -0.00001 0.00001 0.00000 1.87247 A11 1.90552 0.00000 0.00001 0.00000 0.00001 1.90553 A12 1.92375 0.00000 0.00000 -0.00003 -0.00002 1.92373 A13 1.89454 0.00000 -0.00001 -0.00002 -0.00002 1.89451 A14 2.01418 0.00001 0.00001 -0.00003 -0.00001 2.01417 A15 1.88251 0.00000 -0.00001 0.00006 0.00005 1.88255 A16 1.94187 0.00000 0.00000 -0.00004 -0.00004 1.94183 A17 1.85841 0.00001 0.00000 0.00008 0.00008 1.85849 A18 1.86502 -0.00001 0.00000 -0.00004 -0.00004 1.86498 A19 1.87043 0.00000 0.00000 -0.00004 -0.00003 1.87039 A20 1.90454 0.00000 0.00001 0.00001 0.00002 1.90456 A21 1.97082 0.00000 -0.00001 0.00002 0.00001 1.97083 A22 1.86594 0.00000 0.00000 0.00001 0.00001 1.86595 A23 1.92552 0.00000 0.00000 -0.00002 -0.00002 1.92550 A24 1.92296 0.00000 0.00000 0.00001 0.00001 1.92297 A25 1.94100 0.00000 0.00000 0.00001 0.00001 1.94101 A26 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A27 1.93376 0.00000 0.00000 0.00001 0.00001 1.93377 A28 1.88485 0.00000 0.00000 0.00000 0.00000 1.88484 A29 1.88394 0.00000 0.00000 0.00000 0.00000 1.88393 A30 1.88334 0.00000 0.00000 -0.00001 -0.00001 1.88333 A31 1.89740 0.00000 0.00000 0.00001 0.00001 1.89741 A32 1.77104 0.00000 0.00001 0.00001 0.00002 1.77106 A33 1.96075 -0.00002 -0.00001 -0.00004 -0.00004 1.96071 D1 -1.16787 0.00000 -0.00001 -0.00001 -0.00002 -1.16789 D2 0.94463 0.00000 -0.00003 0.00001 -0.00002 0.94461 D3 3.06091 0.00000 -0.00002 -0.00001 -0.00003 3.06088 D4 3.01808 0.00000 -0.00001 -0.00001 -0.00002 3.01805 D5 -1.15261 0.00000 -0.00003 0.00001 -0.00002 -1.15264 D6 0.96367 0.00000 -0.00002 -0.00002 -0.00004 0.96363 D7 0.91948 0.00000 -0.00001 -0.00002 -0.00003 0.91945 D8 3.03198 0.00000 -0.00003 -0.00001 -0.00003 3.03195 D9 -1.13492 0.00000 -0.00002 -0.00003 -0.00005 -1.13497 D10 3.08379 0.00000 0.00012 0.00023 0.00035 3.08414 D11 0.89084 0.00000 0.00011 0.00033 0.00044 0.89127 D12 -1.19242 0.00001 0.00011 0.00035 0.00046 -1.19196 D13 -1.05834 0.00000 0.00010 0.00024 0.00035 -1.05799 D14 3.03188 0.00000 0.00009 0.00034 0.00043 3.03232 D15 0.94863 0.00000 0.00009 0.00037 0.00046 0.94908 D16 1.01456 0.00000 0.00011 0.00024 0.00035 1.01491 D17 -1.17839 0.00000 0.00010 0.00033 0.00043 -1.17796 D18 3.02153 0.00000 0.00010 0.00036 0.00046 3.02199 D19 2.98275 0.00000 0.00001 -0.00016 -0.00014 2.98261 D20 0.91549 0.00000 0.00002 -0.00016 -0.00014 0.91535 D21 -1.13709 0.00000 0.00003 -0.00016 -0.00014 -1.13723 D22 0.82075 0.00000 -0.00002 0.00001 -0.00001 0.82074 D23 -1.19380 0.00000 -0.00002 0.00001 -0.00001 -1.19381 D24 2.94462 0.00000 -0.00002 -0.00002 -0.00004 2.94458 D25 -1.34767 0.00000 -0.00002 0.00009 0.00007 -1.34760 D26 2.92096 0.00000 -0.00003 0.00009 0.00007 2.92103 D27 0.77620 0.00000 -0.00002 0.00006 0.00003 0.77624 D28 2.91362 0.00000 -0.00002 0.00004 0.00001 2.91363 D29 0.89906 0.00000 -0.00003 0.00004 0.00001 0.89908 D30 -1.24570 0.00000 -0.00002 0.00000 -0.00002 -1.24572 D31 -1.29983 0.00000 -0.00001 0.00019 0.00018 -1.29965 D32 0.73086 0.00000 -0.00002 0.00024 0.00022 0.73108 D33 2.80776 0.00000 -0.00002 0.00021 0.00019 2.80795 D34 1.04390 0.00000 -0.00001 0.00010 0.00009 1.04398 D35 -1.05335 0.00000 -0.00001 0.00010 0.00009 -1.05326 D36 3.13928 0.00000 -0.00001 0.00011 0.00009 3.13938 D37 3.13638 0.00000 -0.00001 0.00005 0.00004 3.13643 D38 1.03914 0.00000 -0.00001 0.00005 0.00004 1.03919 D39 -1.05141 0.00000 -0.00001 0.00006 0.00005 -1.05136 D40 -1.09058 0.00000 -0.00001 0.00006 0.00005 -1.09053 D41 3.09537 0.00000 -0.00001 0.00006 0.00005 3.09541 D42 1.00481 0.00000 -0.00001 0.00007 0.00006 1.00487 D43 -1.82639 0.00000 -0.00009 0.00014 0.00005 -1.82634 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-6.944510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5151 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5346 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4207 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5138 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4551 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5232 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4244 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6878 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6833 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.6855 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4942 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0644 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1721 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.2738 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.4214 -DE/DX = 0.0 ! ! A9 A(2,5,16) 105.3984 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2845 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.1783 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2229 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5489 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.4043 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.8598 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.2612 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.4791 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.8578 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.1675 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.1222 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9194 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9106 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3242 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1776 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2114 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8566 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7963 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9938 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9416 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9074 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.7129 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4731 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.3429 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.9139 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 54.1232 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.3772 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 172.9231 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.0399 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.2142 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.6825 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 173.7196 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.0264 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.6883 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 51.0411 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -68.3208 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.6386 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 173.7142 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 54.3523 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.1302 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -67.517 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 173.1211 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 170.8993 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 52.454 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.1507 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 47.0256 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -68.3998 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 168.7145 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -77.2159 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 167.3587 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 44.473 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 166.938 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 51.5126 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -71.3731 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -74.4747 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 41.8753 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 160.8727 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8108 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.3523 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.8677 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.7016 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.5385 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -60.2415 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.4854 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.3514 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.5714 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -104.6445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.420241 1.512721 1.987332 2 6 0 -1.132578 0.729892 1.731554 3 1 0 -0.931759 -0.141417 2.353388 4 1 0 -2.136575 1.086837 1.951461 5 6 0 -1.009826 0.388960 0.260456 6 1 0 -1.334719 1.234340 -0.352919 7 6 0 0.410143 0.018806 -0.188723 8 1 0 0.378326 -0.263908 -1.239977 9 6 0 1.099190 -1.040992 0.644113 10 1 0 0.386475 -1.855243 0.782946 11 1 0 1.313547 -0.634315 1.634294 12 6 0 2.378449 -1.561416 0.001663 13 1 0 3.099235 -0.758100 -0.148578 14 1 0 2.169694 -2.012723 -0.969119 15 1 0 2.846092 -2.318736 0.629455 16 8 0 -1.891749 -0.705147 0.051921 17 8 0 -1.993927 -0.949412 -1.347629 18 1 0 -2.863137 -0.584679 -1.542692 19 8 0 1.230447 1.217989 -0.108432 20 8 0 0.976900 2.056348 -1.071372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088884 0.000000 3 H 1.769695 1.089121 0.000000 4 H 1.768747 1.088015 1.766843 0.000000 5 C 2.143024 1.515069 2.160500 2.148510 0.000000 6 H 2.527952 2.154149 3.062545 2.444360 1.093824 7 C 2.767044 2.563805 2.879011 3.493831 1.534630 8 H 3.769568 3.478573 3.826696 4.281883 2.145811 9 C 3.261036 3.049483 2.802786 4.087418 2.576802 10 H 3.666677 3.144886 2.672308 4.048092 2.694272 11 H 2.782161 2.802508 2.408619 3.868630 2.886623 12 C 4.607153 4.535408 4.301684 5.585731 3.918080 13 H 4.701643 4.863873 4.784250 5.935290 4.285726 14 H 5.279878 5.071545 4.915267 6.056485 4.170046 15 H 5.214673 5.132112 4.688798 6.178397 4.726086 16 O 3.290910 2.335989 2.556584 2.622861 1.420685 17 O 4.434022 3.611558 3.934283 3.879517 2.312062 18 H 4.777855 3.929837 4.371057 3.940935 2.762983 19 O 2.684001 3.034415 3.547347 3.949328 2.417062 20 O 3.406347 3.750437 4.494678 4.446482 2.915652 6 7 8 9 10 6 H 0.000000 7 C 2.132845 0.000000 8 H 2.442569 1.089071 0.000000 9 C 3.477804 1.513795 2.161782 0.000000 10 H 3.714596 2.111105 2.573836 1.090983 0.000000 11 H 3.801868 2.136843 3.045205 1.091692 1.753545 12 C 4.661501 2.531319 2.688064 1.523183 2.159791 13 H 4.865339 2.799359 2.972999 2.169923 3.070916 14 H 4.817056 2.798597 2.518077 2.166277 2.504875 15 H 5.573920 3.473811 3.715772 2.164373 2.507609 16 O 2.058102 2.425021 2.648950 3.067442 2.654699 17 O 2.488529 2.839026 2.471658 3.680055 3.320571 18 H 2.657151 3.593298 3.271332 4.548667 4.193197 19 O 2.576843 1.455123 2.050006 2.384648 3.309320 20 O 2.556454 2.291693 2.402146 3.542790 4.368941 11 12 13 14 15 11 H 0.000000 12 C 2.158475 0.000000 13 H 2.526388 1.089689 0.000000 14 H 3.067695 1.090722 1.763920 0.000000 15 H 2.489110 1.089195 1.762101 1.762554 0.000000 16 O 3.575311 4.355492 4.995291 4.387208 5.038289 17 O 4.464363 4.616580 5.235898 4.313889 5.404600 18 H 5.247894 5.550970 6.125644 5.262858 6.349840 19 O 2.544608 3.009173 2.720094 3.472818 3.957677 20 O 3.830618 4.025414 3.643759 4.241527 5.052529 16 17 18 19 20 16 O 0.000000 17 O 1.424375 0.000000 18 H 1.871068 0.962603 0.000000 19 O 3.670459 4.077968 4.697248 0.000000 20 O 4.137244 4.235177 4.684341 1.301686 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.408966 1.466135 2.029114 2 6 0 -1.119464 0.687154 1.756998 3 1 0 -0.911352 -0.199233 2.354654 4 1 0 -2.123664 1.033828 1.991897 5 6 0 -1.003831 0.385354 0.276802 6 1 0 -1.335855 1.245056 -0.312368 7 6 0 0.415054 0.033293 -0.190004 8 1 0 0.378318 -0.221968 -1.248100 9 6 0 1.113405 -1.044899 0.610860 10 1 0 0.404957 -1.865615 0.732391 11 1 0 1.331797 -0.663325 1.610108 12 6 0 2.391094 -1.542739 -0.052280 13 1 0 3.107593 -0.732622 -0.185549 14 1 0 2.178605 -1.969411 -1.033337 15 1 0 2.865576 -2.314165 0.552794 16 8 0 -1.882320 -0.706774 0.044730 17 8 0 -1.991604 -0.914797 -1.360129 18 1 0 -2.863466 -0.548895 -1.540616 19 8 0 1.230735 1.233544 -0.083027 20 8 0 0.968052 2.095683 -1.022229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7242264 1.1858759 1.0177055 ********************************************************************** 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 -- -19.37435 -19.32747 -19.32239 -19.32190 -10.35678 Alpha occ. eigenvalues -- -10.35203 -10.29592 -10.29071 -10.27993 -1.30874 Alpha occ. eigenvalues -- -1.25055 -1.03785 -0.99230 -0.88304 -0.86022 Alpha occ. eigenvalues -- -0.79101 -0.73090 -0.68552 -0.64493 -0.62937 Alpha occ. eigenvalues -- -0.60313 -0.59143 -0.56503 -0.55412 -0.53649 Alpha occ. eigenvalues -- -0.52548 -0.50121 -0.49032 -0.47550 -0.46100 Alpha occ. eigenvalues -- -0.44873 -0.43967 -0.42296 -0.40551 -0.38350 Alpha occ. eigenvalues -- -0.36846 -0.35189 Alpha virt. eigenvalues -- 0.02853 0.03323 0.03617 0.04559 0.05221 Alpha virt. eigenvalues -- 0.05534 0.06099 0.06329 0.06921 0.07749 Alpha virt. eigenvalues -- 0.08086 0.09446 0.10109 0.10905 0.11445 Alpha virt. eigenvalues -- 0.11705 0.12148 0.12285 0.12953 0.13227 Alpha virt. eigenvalues -- 0.13588 0.14071 0.14278 0.15019 0.15144 Alpha virt. eigenvalues -- 0.15570 0.16091 0.16669 0.17032 0.17918 Alpha virt. eigenvalues -- 0.18319 0.19250 0.19365 0.20185 0.20560 Alpha virt. eigenvalues -- 0.21081 0.22012 0.22617 0.22949 0.23409 Alpha virt. eigenvalues -- 0.23737 0.24250 0.24944 0.25083 0.25505 Alpha virt. eigenvalues -- 0.25967 0.26164 0.27361 0.27951 0.28014 Alpha virt. eigenvalues -- 0.28159 0.29027 0.29673 0.30219 0.30950 Alpha virt. eigenvalues -- 0.31044 0.31767 0.31968 0.32264 0.33124 Alpha virt. eigenvalues -- 0.33860 0.34104 0.34904 0.35628 0.36190 Alpha virt. eigenvalues -- 0.36800 0.36862 0.37561 0.37925 0.37986 Alpha virt. eigenvalues -- 0.38452 0.39058 0.39497 0.39658 0.40264 Alpha virt. eigenvalues -- 0.40515 0.40550 0.41342 0.41853 0.42328 Alpha virt. eigenvalues -- 0.42831 0.43081 0.43677 0.44354 0.44868 Alpha virt. eigenvalues -- 0.45748 0.46185 0.46434 0.46718 0.47150 Alpha virt. eigenvalues -- 0.48098 0.48345 0.48696 0.49314 0.50019 Alpha virt. eigenvalues -- 0.50297 0.50723 0.52136 0.52646 0.53314 Alpha virt. eigenvalues -- 0.53577 0.53965 0.54446 0.54980 0.55917 Alpha virt. eigenvalues -- 0.56254 0.56803 0.57278 0.57718 0.58375 Alpha virt. eigenvalues -- 0.58892 0.59418 0.60159 0.60835 0.61460 Alpha virt. eigenvalues -- 0.61921 0.62512 0.63048 0.64457 0.65554 Alpha virt. eigenvalues -- 0.66146 0.66387 0.67634 0.69171 0.69230 Alpha virt. eigenvalues -- 0.70637 0.72007 0.72487 0.72926 0.73498 Alpha virt. eigenvalues -- 0.74207 0.75216 0.75626 0.76166 0.76434 Alpha virt. eigenvalues -- 0.77201 0.77837 0.78862 0.79231 0.80143 Alpha virt. eigenvalues -- 0.80782 0.81201 0.81433 0.82060 0.82868 Alpha virt. eigenvalues -- 0.83592 0.84247 0.84716 0.85698 0.85935 Alpha virt. eigenvalues -- 0.86053 0.86876 0.87372 0.88591 0.89297 Alpha virt. eigenvalues -- 0.89451 0.90887 0.91485 0.91811 0.92539 Alpha virt. eigenvalues -- 0.92764 0.93231 0.93689 0.94842 0.95263 Alpha virt. eigenvalues -- 0.95620 0.96529 0.96865 0.97647 0.98328 Alpha virt. eigenvalues -- 0.98828 0.99394 0.99787 1.00477 1.00887 Alpha virt. eigenvalues -- 1.01489 1.02595 1.02881 1.03732 1.04257 Alpha virt. eigenvalues -- 1.04968 1.06365 1.06537 1.07195 1.08029 Alpha virt. eigenvalues -- 1.08488 1.09424 1.10214 1.10503 1.11122 Alpha virt. eigenvalues -- 1.12220 1.12577 1.13249 1.13336 1.14395 Alpha virt. eigenvalues -- 1.15372 1.15847 1.16808 1.17452 1.18257 Alpha virt. eigenvalues -- 1.19767 1.20041 1.20870 1.21148 1.22183 Alpha virt. eigenvalues -- 1.22631 1.23867 1.24248 1.24733 1.25714 Alpha virt. eigenvalues -- 1.26489 1.27228 1.27443 1.29203 1.30509 Alpha virt. eigenvalues -- 1.31026 1.31797 1.32909 1.33445 1.33911 Alpha virt. eigenvalues -- 1.34771 1.35572 1.36431 1.37094 1.37782 Alpha virt. eigenvalues -- 1.39371 1.40333 1.41028 1.41745 1.43530 Alpha virt. eigenvalues -- 1.44040 1.45349 1.45818 1.46824 1.47436 Alpha virt. eigenvalues -- 1.47913 1.48142 1.49635 1.50711 1.51133 Alpha virt. eigenvalues -- 1.51537 1.52346 1.52783 1.53827 1.54183 Alpha virt. eigenvalues -- 1.54535 1.54981 1.55628 1.56449 1.57472 Alpha virt. eigenvalues -- 1.58048 1.58143 1.58842 1.59814 1.60627 Alpha virt. eigenvalues -- 1.61645 1.62989 1.63237 1.64641 1.65171 Alpha virt. eigenvalues -- 1.65886 1.66720 1.66903 1.67311 1.68155 Alpha virt. eigenvalues -- 1.68814 1.70146 1.71827 1.72589 1.72921 Alpha virt. eigenvalues -- 1.73615 1.74207 1.74559 1.75428 1.76266 Alpha virt. eigenvalues -- 1.77736 1.78115 1.79609 1.80477 1.81352 Alpha virt. eigenvalues -- 1.82287 1.83210 1.84115 1.84834 1.85315 Alpha virt. eigenvalues -- 1.86170 1.86579 1.87723 1.89120 1.90206 Alpha virt. eigenvalues -- 1.91447 1.92416 1.92936 1.94813 1.95796 Alpha virt. eigenvalues -- 1.96498 1.96603 1.97874 1.98327 1.98861 Alpha virt. eigenvalues -- 2.00144 2.00780 2.02600 2.04280 2.06075 Alpha virt. eigenvalues -- 2.06874 2.07807 2.09467 2.09813 2.11191 Alpha virt. eigenvalues -- 2.11644 2.13197 2.13727 2.14610 2.15231 Alpha virt. eigenvalues -- 2.16012 2.16587 2.17790 2.18443 2.19214 Alpha virt. eigenvalues -- 2.20848 2.21986 2.22454 2.24253 2.25211 Alpha virt. eigenvalues -- 2.25808 2.26314 2.27425 2.28519 2.29342 Alpha virt. eigenvalues -- 2.31680 2.32416 2.33108 2.34306 2.34592 Alpha virt. eigenvalues -- 2.36088 2.37062 2.38954 2.40381 2.42098 Alpha virt. eigenvalues -- 2.42649 2.43583 2.45278 2.46943 2.47714 Alpha virt. eigenvalues -- 2.50042 2.50829 2.53871 2.54053 2.55031 Alpha virt. eigenvalues -- 2.57202 2.61020 2.61346 2.62500 2.63518 Alpha virt. eigenvalues -- 2.65979 2.67024 2.70197 2.70781 2.73183 Alpha virt. eigenvalues -- 2.76175 2.76954 2.78313 2.79783 2.80709 Alpha virt. eigenvalues -- 2.82293 2.85457 2.85655 2.87687 2.89621 Alpha virt. eigenvalues -- 2.92166 2.93178 2.94660 2.97925 2.99421 Alpha virt. eigenvalues -- 3.04067 3.05257 3.06241 3.08031 3.09820 Alpha virt. eigenvalues -- 3.13220 3.14970 3.16758 3.17898 3.20373 Alpha virt. eigenvalues -- 3.22089 3.23533 3.24891 3.25279 3.27463 Alpha virt. eigenvalues -- 3.29790 3.32290 3.33342 3.35248 3.37738 Alpha virt. eigenvalues -- 3.38588 3.39430 3.41221 3.42680 3.43789 Alpha virt. eigenvalues -- 3.44682 3.46072 3.46634 3.48409 3.48729 Alpha virt. eigenvalues -- 3.49665 3.52299 3.52452 3.53014 3.54957 Alpha virt. eigenvalues -- 3.56306 3.57907 3.58924 3.60072 3.62744 Alpha virt. eigenvalues -- 3.62970 3.65068 3.66029 3.67069 3.68050 Alpha virt. eigenvalues -- 3.68568 3.70625 3.71657 3.72921 3.74963 Alpha virt. eigenvalues -- 3.75389 3.75736 3.76504 3.77938 3.79714 Alpha virt. eigenvalues -- 3.80730 3.81970 3.83783 3.84887 3.86858 Alpha virt. eigenvalues -- 3.87508 3.88710 3.90662 3.91605 3.93458 Alpha virt. eigenvalues -- 3.95318 3.99460 4.00128 4.01381 4.01562 Alpha virt. eigenvalues -- 4.03080 4.04419 4.05157 4.06373 4.06533 Alpha virt. eigenvalues -- 4.07345 4.08421 4.10877 4.11794 4.13615 Alpha virt. eigenvalues -- 4.14233 4.16073 4.17526 4.18133 4.19078 Alpha virt. eigenvalues -- 4.21076 4.22178 4.24625 4.25560 4.26546 Alpha virt. eigenvalues -- 4.30324 4.31025 4.32328 4.34758 4.35008 Alpha virt. eigenvalues -- 4.37190 4.38838 4.40879 4.42215 4.44655 Alpha virt. eigenvalues -- 4.45346 4.46643 4.47656 4.48813 4.50262 Alpha virt. eigenvalues -- 4.51403 4.53380 4.54400 4.55959 4.56392 Alpha virt. eigenvalues -- 4.56963 4.60553 4.61492 4.62365 4.62704 Alpha virt. eigenvalues -- 4.64250 4.65808 4.67322 4.69442 4.69547 Alpha virt. eigenvalues -- 4.73078 4.74147 4.74787 4.77060 4.78415 Alpha virt. eigenvalues -- 4.81776 4.84279 4.86591 4.88713 4.89638 Alpha virt. eigenvalues -- 4.92103 4.94012 4.95298 4.95798 4.98161 Alpha virt. eigenvalues -- 4.98830 5.00512 5.01277 5.04113 5.04957 Alpha virt. eigenvalues -- 5.06742 5.07871 5.08918 5.10696 5.13053 Alpha virt. eigenvalues -- 5.13490 5.15362 5.17642 5.18417 5.20247 Alpha virt. eigenvalues -- 5.20748 5.21506 5.24437 5.26421 5.27405 Alpha virt. eigenvalues -- 5.29125 5.30421 5.32990 5.33379 5.36748 Alpha virt. eigenvalues -- 5.40604 5.42504 5.43199 5.46108 5.47749 Alpha virt. eigenvalues -- 5.49946 5.54645 5.56573 5.56838 5.61132 Alpha virt. eigenvalues -- 5.61591 5.63990 5.69030 5.73281 5.75700 Alpha virt. eigenvalues -- 5.76231 5.78897 5.84530 5.87348 5.87520 Alpha virt. eigenvalues -- 5.89029 5.94175 5.94981 5.98929 5.99575 Alpha virt. eigenvalues -- 6.00511 6.02983 6.05441 6.09933 6.10263 Alpha virt. eigenvalues -- 6.15105 6.22073 6.24053 6.25513 6.27137 Alpha virt. eigenvalues -- 6.28525 6.30718 6.38277 6.44550 6.45527 Alpha virt. eigenvalues -- 6.46286 6.49711 6.50516 6.51119 6.52478 Alpha virt. eigenvalues -- 6.55964 6.57763 6.61657 6.62824 6.65619 Alpha virt. eigenvalues -- 6.66572 6.67690 6.71038 6.73996 6.75538 Alpha virt. eigenvalues -- 6.79019 6.79965 6.80760 6.88856 6.91674 Alpha virt. eigenvalues -- 6.93108 6.96289 6.99571 7.01368 7.02417 Alpha virt. eigenvalues -- 7.05417 7.08378 7.12113 7.16527 7.18645 Alpha virt. eigenvalues -- 7.22547 7.25836 7.26938 7.31256 7.32683 Alpha virt. eigenvalues -- 7.39119 7.46216 7.48727 7.62414 7.71620 Alpha virt. eigenvalues -- 7.81180 7.84783 7.97356 8.22350 8.35084 Alpha virt. eigenvalues -- 8.36650 13.52776 15.06116 15.46936 15.61355 Alpha virt. eigenvalues -- 17.43216 17.76394 18.03509 18.29394 18.86661 Beta occ. eigenvalues -- -19.36549 -19.32737 -19.32190 -19.30562 -10.35646 Beta occ. eigenvalues -- -10.35237 -10.29590 -10.29072 -10.27992 -1.28055 Beta occ. eigenvalues -- -1.25033 -1.03674 -0.96713 -0.87039 -0.85915 Beta occ. eigenvalues -- -0.78539 -0.73036 -0.68171 -0.63786 -0.61636 Beta occ. eigenvalues -- -0.59601 -0.57713 -0.56040 -0.53608 -0.52787 Beta occ. eigenvalues -- -0.49863 -0.49641 -0.48969 -0.47284 -0.45883 Beta occ. eigenvalues -- -0.44504 -0.43663 -0.42173 -0.39673 -0.37234 Beta occ. eigenvalues -- -0.34739 Beta virt. eigenvalues -- -0.03293 0.02866 0.03326 0.03636 0.04583 Beta virt. eigenvalues -- 0.05226 0.05590 0.06147 0.06360 0.06923 Beta virt. eigenvalues -- 0.07777 0.08113 0.09475 0.10136 0.10918 Beta virt. eigenvalues -- 0.11485 0.11722 0.12247 0.12302 0.12996 Beta virt. eigenvalues -- 0.13303 0.13631 0.14301 0.14326 0.15046 Beta virt. eigenvalues -- 0.15176 0.15653 0.16185 0.16701 0.17184 Beta virt. eigenvalues -- 0.17937 0.18376 0.19286 0.19634 0.20267 Beta virt. eigenvalues -- 0.20651 0.21205 0.22141 0.22641 0.23156 Beta virt. eigenvalues -- 0.23626 0.24081 0.24444 0.24989 0.25188 Beta virt. eigenvalues -- 0.25616 0.26012 0.26303 0.27571 0.28004 Beta virt. eigenvalues -- 0.28155 0.28396 0.29143 0.29753 0.30349 Beta virt. eigenvalues -- 0.30985 0.31140 0.31939 0.31990 0.32350 Beta virt. eigenvalues -- 0.33155 0.33887 0.34121 0.34956 0.35650 Beta virt. eigenvalues -- 0.36212 0.36831 0.36978 0.37605 0.37954 Beta virt. eigenvalues -- 0.38031 0.38537 0.39131 0.39538 0.39698 Beta virt. eigenvalues -- 0.40294 0.40560 0.40619 0.41358 0.41864 Beta virt. eigenvalues -- 0.42339 0.42885 0.43109 0.43700 0.44388 Beta virt. eigenvalues -- 0.44910 0.45777 0.46200 0.46508 0.46785 Beta virt. eigenvalues -- 0.47169 0.48144 0.48417 0.48715 0.49342 Beta virt. eigenvalues -- 0.50035 0.50326 0.50756 0.52192 0.52659 Beta virt. eigenvalues -- 0.53324 0.53608 0.54012 0.54466 0.55014 Beta virt. eigenvalues -- 0.55944 0.56284 0.56854 0.57353 0.57753 Beta virt. eigenvalues -- 0.58431 0.58909 0.59427 0.60188 0.60876 Beta virt. eigenvalues -- 0.61484 0.62055 0.62612 0.63125 0.64535 Beta virt. eigenvalues -- 0.65605 0.66171 0.66513 0.67689 0.69253 Beta virt. eigenvalues -- 0.69287 0.70661 0.72047 0.72577 0.73039 Beta virt. eigenvalues -- 0.73568 0.74316 0.75323 0.75744 0.76281 Beta virt. eigenvalues -- 0.76560 0.77243 0.78038 0.78878 0.79238 Beta virt. eigenvalues -- 0.80167 0.80868 0.81304 0.81618 0.82252 Beta virt. eigenvalues -- 0.82965 0.83820 0.84270 0.84775 0.85734 Beta virt. eigenvalues -- 0.85999 0.86155 0.86955 0.87398 0.88635 Beta virt. eigenvalues -- 0.89369 0.89513 0.90996 0.91524 0.91913 Beta virt. eigenvalues -- 0.92595 0.92809 0.93387 0.93775 0.94899 Beta virt. eigenvalues -- 0.95353 0.95787 0.96658 0.96963 0.97738 Beta virt. eigenvalues -- 0.98378 0.98906 0.99446 0.99867 1.00532 Beta virt. eigenvalues -- 1.00991 1.01537 1.02676 1.02919 1.03872 Beta virt. eigenvalues -- 1.04311 1.05057 1.06473 1.06603 1.07245 Beta virt. eigenvalues -- 1.08070 1.08632 1.09473 1.10223 1.10558 Beta virt. eigenvalues -- 1.11237 1.12296 1.12623 1.13283 1.13397 Beta virt. eigenvalues -- 1.14424 1.15401 1.15885 1.16922 1.17528 Beta virt. eigenvalues -- 1.18331 1.19798 1.20078 1.20939 1.21195 Beta virt. eigenvalues -- 1.22233 1.22781 1.23900 1.24306 1.24789 Beta virt. eigenvalues -- 1.25803 1.26551 1.27270 1.27522 1.29258 Beta virt. eigenvalues -- 1.30569 1.31040 1.31870 1.32980 1.33519 Beta virt. eigenvalues -- 1.33940 1.34876 1.35631 1.36492 1.37118 Beta virt. eigenvalues -- 1.37832 1.39418 1.40367 1.41109 1.41843 Beta virt. eigenvalues -- 1.43596 1.44233 1.45487 1.45905 1.46937 Beta virt. eigenvalues -- 1.47705 1.47960 1.48254 1.49821 1.50896 Beta virt. eigenvalues -- 1.51159 1.51626 1.52430 1.52846 1.53886 Beta virt. eigenvalues -- 1.54246 1.54569 1.55055 1.55784 1.56510 Beta virt. eigenvalues -- 1.57540 1.58069 1.58231 1.58926 1.59859 Beta virt. eigenvalues -- 1.60674 1.61683 1.63036 1.63302 1.64705 Beta virt. eigenvalues -- 1.65283 1.65933 1.66867 1.66958 1.67341 Beta virt. eigenvalues -- 1.68243 1.68855 1.70196 1.71958 1.72830 Beta virt. eigenvalues -- 1.72971 1.73676 1.74273 1.74636 1.75509 Beta virt. eigenvalues -- 1.76339 1.77799 1.78181 1.79696 1.80501 Beta virt. eigenvalues -- 1.81451 1.82371 1.83287 1.84264 1.84939 Beta virt. eigenvalues -- 1.85356 1.86213 1.86683 1.87791 1.89201 Beta virt. eigenvalues -- 1.90266 1.91529 1.92567 1.93128 1.94920 Beta virt. eigenvalues -- 1.95869 1.96561 1.96689 1.98013 1.98431 Beta virt. eigenvalues -- 1.99008 2.00301 2.00896 2.02926 2.04378 Beta virt. eigenvalues -- 2.06197 2.07028 2.08090 2.09570 2.10176 Beta virt. eigenvalues -- 2.11546 2.11931 2.13819 2.14407 2.14831 Beta virt. eigenvalues -- 2.15649 2.16315 2.16795 2.18105 2.18938 Beta virt. eigenvalues -- 2.19484 2.21478 2.22160 2.22803 2.24577 Beta virt. eigenvalues -- 2.25373 2.26044 2.26787 2.27777 2.28861 Beta virt. eigenvalues -- 2.29535 2.31911 2.32731 2.33256 2.34588 Beta virt. eigenvalues -- 2.34927 2.36180 2.37259 2.39175 2.40700 Beta virt. eigenvalues -- 2.42284 2.42930 2.43812 2.45526 2.47144 Beta virt. eigenvalues -- 2.48000 2.50405 2.51172 2.54262 2.54547 Beta virt. eigenvalues -- 2.55277 2.57414 2.61211 2.61694 2.62645 Beta virt. eigenvalues -- 2.63629 2.66158 2.67230 2.70438 2.70854 Beta virt. eigenvalues -- 2.73454 2.76367 2.77217 2.78446 2.80051 Beta virt. eigenvalues -- 2.81049 2.82442 2.85547 2.85857 2.87928 Beta virt. eigenvalues -- 2.89880 2.92709 2.93336 2.94872 2.98209 Beta virt. eigenvalues -- 2.99511 3.04520 3.05654 3.06320 3.08169 Beta virt. eigenvalues -- 3.10101 3.13403 3.15097 3.16866 3.18037 Beta virt. eigenvalues -- 3.20439 3.22394 3.23746 3.25047 3.25567 Beta virt. eigenvalues -- 3.27745 3.30015 3.32323 3.33465 3.35446 Beta virt. eigenvalues -- 3.38112 3.39167 3.39543 3.41364 3.42820 Beta virt. eigenvalues -- 3.44092 3.44707 3.46176 3.46726 3.48482 Beta virt. eigenvalues -- 3.48801 3.49816 3.52417 3.52524 3.53146 Beta virt. eigenvalues -- 3.55020 3.56423 3.57927 3.58956 3.60272 Beta virt. eigenvalues -- 3.62782 3.63006 3.65186 3.66066 3.67130 Beta virt. eigenvalues -- 3.68115 3.68636 3.70673 3.71716 3.72957 Beta virt. eigenvalues -- 3.75044 3.75440 3.75770 3.76531 3.77977 Beta virt. eigenvalues -- 3.79764 3.80795 3.81993 3.83818 3.84969 Beta virt. eigenvalues -- 3.86944 3.87569 3.88776 3.90768 3.91645 Beta virt. eigenvalues -- 3.93501 3.95362 3.99523 4.00179 4.01453 Beta virt. eigenvalues -- 4.01650 4.03160 4.04503 4.05205 4.06529 Beta virt. eigenvalues -- 4.06651 4.07377 4.08668 4.10982 4.11849 Beta virt. eigenvalues -- 4.13718 4.14338 4.16167 4.17682 4.18232 Beta virt. eigenvalues -- 4.19143 4.21203 4.22282 4.24744 4.25649 Beta virt. eigenvalues -- 4.26675 4.30695 4.31194 4.32365 4.34854 Beta virt. eigenvalues -- 4.35424 4.37928 4.39185 4.41095 4.42430 Beta virt. eigenvalues -- 4.44779 4.45495 4.46747 4.47856 4.48955 Beta virt. eigenvalues -- 4.50511 4.51584 4.53539 4.54591 4.56248 Beta virt. eigenvalues -- 4.56973 4.57186 4.60598 4.61559 4.62432 Beta virt. eigenvalues -- 4.62836 4.64661 4.66405 4.68184 4.69645 Beta virt. eigenvalues -- 4.69726 4.73546 4.74485 4.75020 4.77178 Beta virt. eigenvalues -- 4.78639 4.81888 4.84346 4.86976 4.88881 Beta virt. eigenvalues -- 4.89720 4.92399 4.94266 4.95523 4.96157 Beta virt. eigenvalues -- 4.98236 4.98879 5.00569 5.01415 5.04284 Beta virt. eigenvalues -- 5.04992 5.06808 5.08010 5.08991 5.10729 Beta virt. eigenvalues -- 5.13095 5.13510 5.15408 5.17698 5.18475 Beta virt. eigenvalues -- 5.20292 5.20811 5.21551 5.24515 5.26466 Beta virt. eigenvalues -- 5.27489 5.29178 5.30546 5.33042 5.33450 Beta virt. eigenvalues -- 5.36810 5.40640 5.42538 5.43288 5.46148 Beta virt. eigenvalues -- 5.47800 5.49995 5.54675 5.56624 5.56872 Beta virt. eigenvalues -- 5.61163 5.61681 5.64070 5.69117 5.73370 Beta virt. eigenvalues -- 5.75748 5.76507 5.79032 5.85238 5.87550 Beta virt. eigenvalues -- 5.87781 5.89976 5.94625 5.95321 5.99327 Beta virt. eigenvalues -- 5.99800 6.01114 6.03443 6.06008 6.10016 Beta virt. eigenvalues -- 6.10904 6.15245 6.24556 6.25060 6.27441 Beta virt. eigenvalues -- 6.27895 6.30258 6.33022 6.39369 6.45246 Beta virt. eigenvalues -- 6.45709 6.48155 6.49836 6.50775 6.51345 Beta virt. eigenvalues -- 6.54763 6.56191 6.57928 6.62704 6.63576 Beta virt. eigenvalues -- 6.66536 6.67214 6.68622 6.72184 6.74329 Beta virt. eigenvalues -- 6.76884 6.80070 6.84903 6.85011 6.89000 Beta virt. eigenvalues -- 6.91888 6.94368 6.96371 7.01364 7.02377 Beta virt. eigenvalues -- 7.04143 7.07359 7.09031 7.12333 7.18451 Beta virt. eigenvalues -- 7.20649 7.24393 7.26058 7.27801 7.32828 Beta virt. eigenvalues -- 7.33974 7.40647 7.47040 7.50840 7.62476 Beta virt. eigenvalues -- 7.71664 7.81274 7.85734 7.98546 8.22377 Beta virt. eigenvalues -- 8.36044 8.36713 13.55653 15.06257 15.47015 Beta virt. eigenvalues -- 15.62506 17.43220 17.76431 18.03505 18.29403 Beta virt. eigenvalues -- 18.86663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.334866 0.340699 0.001092 -0.004746 0.063783 0.003371 2 C 0.340699 6.225984 0.323834 0.494683 -0.287757 -0.152519 3 H 0.001092 0.323834 0.435053 -0.023067 0.012608 -0.011160 4 H -0.004746 0.494683 -0.023067 0.476541 -0.074180 -0.036127 5 C 0.063783 -0.287757 0.012608 -0.074180 5.960721 0.439505 6 H 0.003371 -0.152519 -0.011160 -0.036127 0.439505 0.588362 7 C -0.041435 0.070679 -0.048569 -0.017937 -0.342022 -0.092689 8 H -0.000167 0.027085 0.000037 -0.003028 -0.133982 -0.037936 9 C -0.002439 -0.022974 0.012169 0.004991 0.056678 0.015869 10 H -0.001287 0.003709 0.005402 0.000430 -0.000456 0.003128 11 H -0.005599 -0.021072 -0.019453 -0.002556 -0.036133 0.005307 12 C -0.000115 -0.004831 0.002460 0.000582 -0.005310 -0.000374 13 H -0.000332 0.000832 0.000270 0.000135 0.004500 -0.000163 14 H 0.000024 0.000423 0.000364 0.000233 0.005735 -0.000194 15 H 0.000344 0.000306 -0.000423 -0.000049 -0.002344 0.000092 16 O -0.005789 0.051634 0.024491 0.010204 -0.096288 -0.125883 17 O 0.000530 0.009148 -0.001120 0.000128 -0.115976 -0.000849 18 H -0.000188 -0.008718 -0.001830 0.000222 0.002558 0.004191 19 O 0.005383 -0.002423 0.003642 0.010302 0.041758 -0.019675 20 O 0.009176 -0.012305 0.000665 -0.000043 0.054452 -0.003868 7 8 9 10 11 12 1 H -0.041435 -0.000167 -0.002439 -0.001287 -0.005599 -0.000115 2 C 0.070679 0.027085 -0.022974 0.003709 -0.021072 -0.004831 3 H -0.048569 0.000037 0.012169 0.005402 -0.019453 0.002460 4 H -0.017937 -0.003028 0.004991 0.000430 -0.002556 0.000582 5 C -0.342022 -0.133982 0.056678 -0.000456 -0.036133 -0.005310 6 H -0.092689 -0.037936 0.015869 0.003128 0.005307 -0.000374 7 C 6.060749 0.336599 -0.228648 -0.069268 -0.006159 0.026339 8 H 0.336599 0.652384 -0.082935 0.005514 0.005608 -0.028347 9 C -0.228648 -0.082935 5.924311 0.399845 0.427058 -0.120122 10 H -0.069268 0.005514 0.399845 0.376719 -0.019059 -0.032537 11 H -0.006159 0.005608 0.427058 -0.019059 0.551816 -0.079590 12 C 0.026339 -0.028347 -0.120122 -0.032537 -0.079590 6.106526 13 H -0.023388 -0.002773 0.010516 0.003517 -0.014832 0.398948 14 H -0.009414 -0.018759 0.013993 -0.006451 -0.008073 0.390903 15 H -0.001683 -0.001104 -0.046334 -0.007882 -0.001669 0.435637 16 O 0.063175 -0.004661 0.000111 -0.014837 0.004240 0.007778 17 O 0.002226 -0.038506 0.014827 0.006781 -0.003649 -0.001200 18 H 0.031511 0.003517 -0.003731 0.000016 -0.000220 -0.000399 19 O -0.094229 -0.124290 0.083604 0.005279 0.001453 0.003251 20 O -0.172106 0.062374 -0.013806 -0.001185 -0.004868 -0.001770 13 14 15 16 17 18 1 H -0.000332 0.000024 0.000344 -0.005789 0.000530 -0.000188 2 C 0.000832 0.000423 0.000306 0.051634 0.009148 -0.008718 3 H 0.000270 0.000364 -0.000423 0.024491 -0.001120 -0.001830 4 H 0.000135 0.000233 -0.000049 0.010204 0.000128 0.000222 5 C 0.004500 0.005735 -0.002344 -0.096288 -0.115976 0.002558 6 H -0.000163 -0.000194 0.000092 -0.125883 -0.000849 0.004191 7 C -0.023388 -0.009414 -0.001683 0.063175 0.002226 0.031511 8 H -0.002773 -0.018759 -0.001104 -0.004661 -0.038506 0.003517 9 C 0.010516 0.013993 -0.046334 0.000111 0.014827 -0.003731 10 H 0.003517 -0.006451 -0.007882 -0.014837 0.006781 0.000016 11 H -0.014832 -0.008073 -0.001669 0.004240 -0.003649 -0.000220 12 C 0.398948 0.390903 0.435637 0.007778 -0.001200 -0.000399 13 H 0.358802 0.006410 -0.013188 -0.000409 0.000378 0.000045 14 H 0.006410 0.356781 0.005724 0.001036 0.002789 -0.000544 15 H -0.013188 0.005724 0.375135 0.001258 -0.000453 0.000020 16 O -0.000409 0.001036 0.001258 8.763251 -0.177077 0.007225 17 O 0.000378 0.002789 -0.000453 -0.177077 8.409536 0.182761 18 H 0.000045 -0.000544 0.000020 0.007225 0.182761 0.633721 19 O -0.004452 0.001558 0.001265 0.005425 0.011263 -0.001662 20 O 0.002812 -0.002502 -0.000505 0.004323 -0.006823 -0.000553 19 20 1 H 0.005383 0.009176 2 C -0.002423 -0.012305 3 H 0.003642 0.000665 4 H 0.010302 -0.000043 5 C 0.041758 0.054452 6 H -0.019675 -0.003868 7 C -0.094229 -0.172106 8 H -0.124290 0.062374 9 C 0.083604 -0.013806 10 H 0.005279 -0.001185 11 H 0.001453 -0.004868 12 C 0.003251 -0.001770 13 H -0.004452 0.002812 14 H 0.001558 -0.002502 15 H 0.001265 -0.000505 16 O 0.005425 0.004323 17 O 0.011263 -0.006823 18 H -0.001662 -0.000553 19 O 8.621872 -0.277471 20 O -0.277471 8.774373 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001151 -0.002185 -0.001610 -0.001760 0.002954 -0.000095 2 C -0.002185 0.008118 0.001717 -0.000207 -0.009674 0.001098 3 H -0.001610 0.001717 -0.000767 0.000792 -0.006944 -0.000545 4 H -0.001760 -0.000207 0.000792 0.003809 -0.008065 -0.000392 5 C 0.002954 -0.009674 -0.006944 -0.008065 0.079804 -0.002092 6 H -0.000095 0.001098 -0.000545 -0.000392 -0.002092 -0.003397 7 C 0.004796 -0.010628 0.006707 0.004190 0.008602 0.004228 8 H -0.000104 0.001838 0.000749 0.000666 -0.032038 0.000299 9 C -0.001977 0.004974 -0.000656 0.001052 -0.010286 -0.001057 10 H -0.000511 0.001516 -0.000006 0.000285 -0.006720 -0.000212 11 H 0.001422 0.000086 0.001512 0.000027 0.010052 0.000307 12 C -0.000018 -0.000327 -0.000075 -0.000056 -0.004232 -0.000140 13 H -0.000003 -0.000018 0.000003 -0.000039 -0.000412 0.000027 14 H -0.000045 -0.000003 -0.000098 0.000034 0.000854 -0.000053 15 H 0.000002 -0.000106 -0.000083 0.000044 0.001729 0.000017 16 O 0.000718 -0.001340 -0.000062 -0.000752 0.003406 -0.000325 17 O -0.000053 0.000089 0.000068 0.000094 0.001616 0.000328 18 H 0.000010 0.000037 0.000005 0.000013 -0.000558 0.000117 19 O -0.005154 0.008658 -0.000389 0.001728 -0.038426 -0.004113 20 O 0.001399 -0.004024 -0.000294 -0.001158 0.016983 0.004398 7 8 9 10 11 12 1 H 0.004796 -0.000104 -0.001977 -0.000511 0.001422 -0.000018 2 C -0.010628 0.001838 0.004974 0.001516 0.000086 -0.000327 3 H 0.006707 0.000749 -0.000656 -0.000006 0.001512 -0.000075 4 H 0.004190 0.000666 0.001052 0.000285 0.000027 -0.000056 5 C 0.008602 -0.032038 -0.010286 -0.006720 0.010052 -0.004232 6 H 0.004228 0.000299 -0.001057 -0.000212 0.000307 -0.000140 7 C -0.033078 0.012308 -0.011455 0.000459 -0.003651 0.007393 8 H 0.012308 0.042569 -0.002291 0.001965 -0.001326 0.001032 9 C -0.011455 -0.002291 0.016563 -0.000626 -0.001970 -0.003000 10 H 0.000459 0.001965 -0.000626 0.000813 0.004324 -0.000884 11 H -0.003651 -0.001326 -0.001970 0.004324 -0.014660 0.003031 12 C 0.007393 0.001032 -0.003000 -0.000884 0.003031 0.005044 13 H 0.001531 0.000856 -0.001640 -0.000065 0.001516 0.000743 14 H -0.006775 -0.002627 0.004944 0.000254 0.001022 -0.004647 15 H -0.007099 -0.001338 0.004203 -0.000758 -0.000978 -0.003078 16 O -0.001446 -0.001080 -0.001026 -0.000207 0.000036 0.000061 17 O -0.001672 -0.000348 0.000129 -0.000037 0.000024 -0.000061 18 H 0.000327 -0.000001 0.000038 0.000029 -0.000013 0.000001 19 O 0.026057 -0.016513 0.014917 0.001431 -0.002511 -0.001805 20 O -0.012360 0.003779 -0.005465 -0.000389 0.000268 -0.000546 13 14 15 16 17 18 1 H -0.000003 -0.000045 0.000002 0.000718 -0.000053 0.000010 2 C -0.000018 -0.000003 -0.000106 -0.001340 0.000089 0.000037 3 H 0.000003 -0.000098 -0.000083 -0.000062 0.000068 0.000005 4 H -0.000039 0.000034 0.000044 -0.000752 0.000094 0.000013 5 C -0.000412 0.000854 0.001729 0.003406 0.001616 -0.000558 6 H 0.000027 -0.000053 0.000017 -0.000325 0.000328 0.000117 7 C 0.001531 -0.006775 -0.007099 -0.001446 -0.001672 0.000327 8 H 0.000856 -0.002627 -0.001338 -0.001080 -0.000348 -0.000001 9 C -0.001640 0.004944 0.004203 -0.001026 0.000129 0.000038 10 H -0.000065 0.000254 -0.000758 -0.000207 -0.000037 0.000029 11 H 0.001516 0.001022 -0.000978 0.000036 0.000024 -0.000013 12 C 0.000743 -0.004647 -0.003078 0.000061 -0.000061 0.000001 13 H 0.001395 -0.002047 -0.001873 -0.000042 0.000010 0.000000 14 H -0.002047 0.002857 0.003322 0.000021 0.000009 0.000007 15 H -0.001873 0.003322 0.005170 0.000113 -0.000017 0.000002 16 O -0.000042 0.000021 0.000113 0.006210 -0.000622 -0.000299 17 O 0.000010 0.000009 -0.000017 -0.000622 -0.000350 0.000350 18 H 0.000000 0.000007 0.000002 -0.000299 0.000350 0.000045 19 O 0.000657 0.004206 0.001287 -0.000642 0.000190 0.000053 20 O 0.000309 -0.000763 -0.000306 0.000694 0.000135 -0.000057 19 20 1 H -0.005154 0.001399 2 C 0.008658 -0.004024 3 H -0.000389 -0.000294 4 H 0.001728 -0.001158 5 C -0.038426 0.016983 6 H -0.004113 0.004398 7 C 0.026057 -0.012360 8 H -0.016513 0.003779 9 C 0.014917 -0.005465 10 H 0.001431 -0.000389 11 H -0.002511 0.000268 12 C -0.001805 -0.000546 13 H 0.000657 0.000309 14 H 0.004206 -0.000763 15 H 0.001287 -0.000306 16 O -0.000642 0.000694 17 O 0.000190 0.000135 18 H 0.000053 -0.000057 19 O 0.456225 -0.161156 20 O -0.161156 0.865172 Mulliken charges and spin densities: 1 2 1 H 0.302830 -0.001062 2 C -1.036417 -0.000382 3 H 0.283535 0.000023 4 H 0.163281 0.000304 5 C 0.452150 0.006553 6 H 0.421614 -0.001604 7 C 0.556268 -0.011567 8 H 0.383371 0.008395 9 C -0.442984 0.005369 10 H 0.342624 0.000662 11 H 0.227451 -0.001481 12 C -1.097825 -0.001563 13 H 0.272374 0.000908 14 H 0.259964 0.000472 15 H 0.255851 0.000253 16 O -0.519206 0.003417 17 O -0.294713 -0.000119 18 H 0.152056 0.000104 19 O -0.271853 0.284702 20 O -0.410371 0.706618 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.286770 -0.001118 5 C 0.873763 0.004949 7 C 0.939639 -0.003172 9 C 0.127091 0.004550 12 C -0.309637 0.000069 16 O -0.519206 0.003417 17 O -0.142657 -0.000015 19 O -0.271853 0.284702 20 O -0.410371 0.706618 Electronic spatial extent (au): = 1352.1488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4062 Y= -0.8964 Z= 0.9599 Tot= 1.9241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4155 YY= -60.2638 ZZ= -53.2549 XY= -6.5464 XZ= 3.3421 YZ= 1.6777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2292 YY= -5.6191 ZZ= 1.3899 XY= -6.5464 XZ= 3.3421 YZ= 1.6777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.1171 YYY= -3.1954 ZZZ= -7.8427 XYY= -5.0042 XXY= 2.2468 XXZ= -15.0384 XZZ= -8.7974 YZZ= 0.5724 YYZ= 4.5128 XYZ= 0.8570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.6520 YYYY= -522.5400 ZZZZ= -348.2543 XXXY= 18.0607 XXXZ= 58.2612 YYYX= 2.1168 YYYZ= 3.0115 ZZZX= 17.9005 ZZZY= -0.4385 XXYY= -233.3665 XXZZ= -173.4760 YYZZ= -146.0538 XXYZ= 3.2566 YYXZ= 6.2390 ZZXY= 4.7982 N-N= 5.052956541822D+02 E-N=-2.177490205924D+03 KE= 4.950197663036D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.31365 0.11192 0.10462 2 C(13) -0.00019 -0.21661 -0.07729 -0.07225 3 H(1) 0.00024 1.05108 0.37505 0.35060 4 H(1) 0.00003 0.14691 0.05242 0.04900 5 C(13) 0.00556 6.24580 2.22865 2.08337 6 H(1) 0.00005 0.22185 0.07916 0.07400 7 C(13) -0.01029 -11.56827 -4.12785 -3.85876 8 H(1) 0.00288 12.87294 4.59339 4.29395 9 C(13) 0.00034 0.37705 0.13454 0.12577 10 H(1) -0.00035 -1.56493 -0.55841 -0.52200 11 H(1) -0.00018 -0.79168 -0.28249 -0.26407 12 C(13) -0.00014 -0.16203 -0.05782 -0.05405 13 H(1) 0.00010 0.43581 0.15551 0.14537 14 H(1) 0.00010 0.46558 0.16613 0.15530 15 H(1) -0.00002 -0.09245 -0.03299 -0.03084 16 O(17) 0.00040 -0.24193 -0.08633 -0.08070 17 O(17) 0.00069 -0.42004 -0.14988 -0.14011 18 H(1) 0.00010 0.46479 0.16585 0.15504 19 O(17) 0.04032 -24.43939 -8.72058 -8.15210 20 O(17) 0.03926 -23.80040 -8.49258 -7.93896 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000907 -0.004963 0.005870 2 Atom 0.001077 -0.001885 0.000808 3 Atom -0.000566 -0.000897 0.001463 4 Atom 0.001445 -0.001826 0.000381 5 Atom 0.024992 -0.006490 -0.018502 6 Atom 0.012167 -0.005231 -0.006937 7 Atom -0.000922 0.011979 -0.011057 8 Atom -0.006174 0.013706 -0.007532 9 Atom -0.005718 0.007156 -0.001438 10 Atom -0.002144 0.003845 -0.001700 11 Atom -0.004352 0.002928 0.001424 12 Atom -0.002172 0.005682 -0.003509 13 Atom 0.001057 0.003352 -0.004409 14 Atom -0.001981 0.004081 -0.002100 15 Atom -0.000854 0.002120 -0.001266 16 Atom 0.021690 -0.010888 -0.010803 17 Atom 0.002696 -0.000106 -0.002590 18 Atom 0.001491 -0.000375 -0.001116 19 Atom 0.409850 -0.361977 -0.047873 20 Atom 0.819409 -0.755016 -0.064393 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000326 -0.006512 -0.000568 2 Atom 0.002574 -0.004857 -0.002037 3 Atom 0.001488 -0.002269 -0.002306 4 Atom 0.000697 -0.002799 -0.000503 5 Atom -0.009728 -0.005443 -0.002017 6 Atom 0.005992 -0.003207 -0.003468 7 Atom 0.010493 -0.000378 -0.004015 8 Atom 0.009034 0.003596 0.005919 9 Atom 0.000199 0.000333 -0.006830 10 Atom 0.001189 -0.000402 -0.002171 11 Atom -0.000808 0.000451 -0.006557 12 Atom -0.002317 0.000875 -0.000878 13 Atom -0.006547 0.000724 -0.001217 14 Atom -0.001889 -0.000212 0.000835 15 Atom -0.001597 0.000473 -0.001060 16 Atom -0.007629 -0.001938 0.000328 17 Atom 0.002919 0.000155 0.000316 18 Atom 0.001753 0.000815 0.000374 19 Atom -0.694127 -0.992466 0.599602 20 Atom -1.312415 -1.824988 1.061024 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.665 -0.951 -0.889 0.0770 0.9922 0.0980 1 H(1) Bbb -0.0049 -2.591 -0.925 -0.864 0.8517 -0.1166 0.5108 Bcc 0.0099 5.256 1.875 1.753 -0.5183 -0.0442 0.8541 Baa -0.0040 -0.540 -0.193 -0.180 0.7330 -0.3015 0.6098 2 C(13) Bbb -0.0030 -0.400 -0.143 -0.133 -0.0155 0.8888 0.4580 Bcc 0.0070 0.940 0.335 0.313 0.6801 0.3452 -0.6468 Baa -0.0023 -1.242 -0.443 -0.414 -0.2351 0.8865 0.3986 3 H(1) Bbb -0.0020 -1.087 -0.388 -0.362 0.8441 -0.0172 0.5359 Bcc 0.0044 2.329 0.831 0.777 -0.4819 -0.4625 0.7442 Baa -0.0020 -1.069 -0.381 -0.356 -0.4980 0.7558 -0.4252 4 H(1) Bbb -0.0019 -1.008 -0.360 -0.336 0.4127 0.6378 0.6503 Bcc 0.0039 2.076 0.741 0.693 0.7627 0.1484 -0.6295 Baa -0.0200 -2.690 -0.960 -0.897 0.1718 0.2644 0.9490 5 C(13) Bbb -0.0082 -1.098 -0.392 -0.366 0.2231 0.9278 -0.2989 Bcc 0.0282 3.788 1.352 1.264 0.9595 -0.2630 -0.1004 Baa -0.0097 -5.198 -1.855 -1.734 -0.0743 0.6679 0.7406 6 H(1) Bbb -0.0051 -2.704 -0.965 -0.902 -0.3552 0.6762 -0.6455 Bcc 0.0148 7.902 2.820 2.636 0.9318 0.3110 -0.1870 Baa -0.0120 -1.613 -0.576 -0.538 -0.2006 0.2463 0.9482 7 C(13) Bbb -0.0063 -0.844 -0.301 -0.282 0.8557 -0.4273 0.2921 Bcc 0.0183 2.457 0.877 0.820 0.4771 0.8699 -0.1251 Baa -0.0107 -5.696 -2.032 -1.900 0.7658 -0.1309 -0.6297 8 H(1) Bbb -0.0083 -4.418 -1.577 -1.474 0.5336 -0.4173 0.7357 Bcc 0.0190 10.114 3.609 3.374 0.3590 0.8993 0.2497 Baa -0.0059 -0.795 -0.284 -0.265 0.8797 -0.2305 -0.4159 9 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.4756 0.4249 0.7702 Bcc 0.0109 1.466 0.523 0.489 0.0008 0.8754 -0.4834 Baa -0.0025 -1.307 -0.466 -0.436 -0.0894 0.3398 0.9362 10 H(1) Bbb -0.0024 -1.264 -0.451 -0.422 0.9801 -0.1374 0.1434 Bcc 0.0048 2.572 0.918 0.858 0.1774 0.9304 -0.3208 Baa -0.0046 -2.465 -0.880 -0.822 0.6964 0.5117 0.5032 11 H(1) Bbb -0.0042 -2.250 -0.803 -0.751 0.7144 -0.4275 -0.5540 Bcc 0.0088 4.715 1.683 1.573 -0.0683 0.7452 -0.6633 Baa -0.0040 -0.530 -0.189 -0.177 -0.4776 -0.0349 0.8779 12 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 0.8365 0.2876 0.4665 Bcc 0.0064 0.863 0.308 0.288 -0.2687 0.9571 -0.1082 Baa -0.0047 -2.525 -0.901 -0.842 0.4210 0.4588 0.7825 13 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 0.6444 0.4558 -0.6140 Bcc 0.0090 4.801 1.713 1.601 -0.6384 0.7627 -0.1037 Baa -0.0025 -1.346 -0.480 -0.449 0.9556 0.2835 -0.0805 14 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 0.1123 -0.0976 0.9889 Bcc 0.0047 2.524 0.901 0.842 -0.2725 0.9540 0.1251 Baa -0.0016 -0.841 -0.300 -0.281 -0.4099 0.0834 0.9083 15 H(1) Bbb -0.0015 -0.825 -0.294 -0.275 0.8263 0.4557 0.3310 Bcc 0.0031 1.666 0.594 0.556 -0.3863 0.8862 -0.2557 Baa -0.0126 0.911 0.325 0.304 0.2201 0.9736 0.0600 16 O(17) Bbb -0.0109 0.789 0.282 0.263 0.0426 -0.0710 0.9966 Bcc 0.0235 -1.701 -0.607 -0.567 0.9746 -0.2168 -0.0571 Baa -0.0027 0.192 0.068 0.064 0.1004 -0.2352 0.9667 17 O(17) Bbb -0.0019 0.137 0.049 0.046 -0.5253 0.8127 0.2523 Bcc 0.0045 -0.329 -0.117 -0.110 0.8450 0.5331 0.0419 Baa -0.0015 -0.792 -0.283 -0.264 -0.5374 0.6808 0.4977 18 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 0.0943 -0.5379 0.8377 Bcc 0.0027 1.467 0.523 0.489 0.8380 0.4971 0.2249 Baa -0.8540 61.798 22.051 20.614 0.4195 -0.4008 0.8145 19 O(17) Bbb -0.7688 55.628 19.850 18.556 0.5700 0.8146 0.1072 Bcc 1.6228 -117.426 -41.901 -39.169 0.7065 -0.4193 -0.5702 Baa -1.5268 110.478 39.421 36.852 -0.1229 0.7241 -0.6787 20 O(17) Bbb -1.4845 107.420 38.330 35.832 0.6872 0.5555 0.4681 Bcc 3.0113 -217.899 -77.752 -72.683 0.7160 -0.4089 -0.5659 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\10-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.420240 7383,1.5127209561,1.9873315857\C,-1.1325783751,0.7298920599,1.73155391 04\H,-0.9317592289,-0.1414166161,2.3533878685\H,-2.1365745869,1.086837 2334,1.9514611225\C,-1.0098263956,0.3889603157,0.2604556004\H,-1.33471 93445,1.2343395401,-0.3529192131\C,0.4101434995,0.0188063253,-0.188723 1958\H,0.3783264122,-0.2639084589,-1.2399772476\C,1.0991902914,-1.0409 91693,0.6441134132\H,0.3864749415,-1.8552434071,0.7829458222\H,1.31354 71082,-0.6343154171,1.6342939594\C,2.3784488398,-1.5614161124,0.001663 0688\H,3.0992353708,-0.7581004596,-0.1485778211\H,2.169693736,-2.01272 29628,-0.9691185213\H,2.8460922239,-2.3187356097,0.6294553027\O,-1.891 7490569,-0.7051468266,0.0519205878\O,-1.9939274977,-0.9494121812,-1.34 76288978\H,-2.8631368815,-0.5846794188,-1.5426921291\O,1.2304466243,1. 2179889028,-0.1084317421\O,0.9769000579,2.0563478301,-1.0713724738\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.8640526\S2=0.754648\S2-1=0.\S 2A=0.750014\RMSD=1.712e-09\RMSF=6.247e-06\Dipole=-0.5569289,-0.3403042 ,0.3835074\Quadrupole=3.0731191,-4.0680985,0.9949794,-4.838719,2.62940 3,1.3428317\PG=C01 [X(C5H11O4)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 2 days 0 hours 43 minutes 54.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 10 20:38:33 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: "23-hp-ss-r001.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.4202407383,1.5127209561,1.9873315857 C,0,-1.1325783751,0.7298920599,1.7315539104 H,0,-0.9317592289,-0.1414166161,2.3533878685 H,0,-2.1365745869,1.0868372334,1.9514611225 C,0,-1.0098263956,0.3889603157,0.2604556004 H,0,-1.3347193445,1.2343395401,-0.3529192131 C,0,0.4101434995,0.0188063253,-0.1887231958 H,0,0.3783264122,-0.2639084589,-1.2399772476 C,0,1.0991902914,-1.040991693,0.6441134132 H,0,0.3864749415,-1.8552434071,0.7829458222 H,0,1.3135471082,-0.6343154171,1.6342939594 C,0,2.3784488398,-1.5614161124,0.0016630688 H,0,3.0992353708,-0.7581004596,-0.1485778211 H,0,2.169693736,-2.0127229628,-0.9691185213 H,0,2.8460922239,-2.3187356097,0.6294553027 O,0,-1.8917490569,-0.7051468266,0.0519205878 O,0,-1.9939274977,-0.9494121812,-1.3476288978 H,0,-2.8631368815,-0.5846794188,-1.5426921291 O,0,1.2304466243,1.2179889028,-0.1084317421 O,0,0.9769000579,2.0563478301,-1.0713724738 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5346 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4207 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5138 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4551 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5232 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4244 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9626 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3017 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6878 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6833 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.6855 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4942 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0644 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1721 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.2738 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.4214 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 105.3984 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.2845 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.1783 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.2229 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.5489 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.4043 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.8598 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.2612 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.4791 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.8578 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.1675 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.1222 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.9194 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9106 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3242 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1776 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.2114 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.8566 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7963 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9938 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9416 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9074 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.7129 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4731 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.3429 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -66.9139 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 54.1232 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 175.3772 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 172.9231 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -66.0399 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 55.2142 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 52.6825 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 173.7196 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -65.0264 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 176.6883 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 51.0411 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -68.3208 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.6386 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 173.7142 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 54.3523 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 58.1302 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -67.517 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 173.1211 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 170.8993 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 52.454 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -65.1507 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 47.0256 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -68.3998 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 168.7145 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -77.2159 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 167.3587 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 44.473 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 166.938 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 51.5126 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -71.3731 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -74.4747 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 41.8753 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 160.8727 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.8108 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -60.3523 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.8677 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 179.7016 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 59.5385 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -60.2415 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.4854 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 177.3514 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 57.5714 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -104.6445 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.420241 1.512721 1.987332 2 6 0 -1.132578 0.729892 1.731554 3 1 0 -0.931759 -0.141417 2.353388 4 1 0 -2.136575 1.086837 1.951461 5 6 0 -1.009826 0.388960 0.260456 6 1 0 -1.334719 1.234340 -0.352919 7 6 0 0.410143 0.018806 -0.188723 8 1 0 0.378326 -0.263908 -1.239977 9 6 0 1.099190 -1.040992 0.644113 10 1 0 0.386475 -1.855243 0.782946 11 1 0 1.313547 -0.634315 1.634294 12 6 0 2.378449 -1.561416 0.001663 13 1 0 3.099235 -0.758100 -0.148578 14 1 0 2.169694 -2.012723 -0.969119 15 1 0 2.846092 -2.318736 0.629455 16 8 0 -1.891749 -0.705147 0.051921 17 8 0 -1.993927 -0.949412 -1.347629 18 1 0 -2.863137 -0.584679 -1.542692 19 8 0 1.230447 1.217989 -0.108432 20 8 0 0.976900 2.056348 -1.071372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088884 0.000000 3 H 1.769695 1.089121 0.000000 4 H 1.768747 1.088015 1.766843 0.000000 5 C 2.143024 1.515069 2.160500 2.148510 0.000000 6 H 2.527952 2.154149 3.062545 2.444360 1.093824 7 C 2.767044 2.563805 2.879011 3.493831 1.534630 8 H 3.769568 3.478573 3.826696 4.281883 2.145811 9 C 3.261036 3.049483 2.802786 4.087418 2.576802 10 H 3.666677 3.144886 2.672308 4.048092 2.694272 11 H 2.782161 2.802508 2.408619 3.868630 2.886623 12 C 4.607153 4.535408 4.301684 5.585731 3.918080 13 H 4.701643 4.863873 4.784250 5.935290 4.285726 14 H 5.279878 5.071545 4.915267 6.056485 4.170046 15 H 5.214673 5.132112 4.688798 6.178397 4.726086 16 O 3.290910 2.335989 2.556584 2.622861 1.420685 17 O 4.434022 3.611558 3.934283 3.879517 2.312062 18 H 4.777855 3.929837 4.371057 3.940935 2.762983 19 O 2.684001 3.034415 3.547347 3.949328 2.417062 20 O 3.406347 3.750437 4.494678 4.446482 2.915652 6 7 8 9 10 6 H 0.000000 7 C 2.132845 0.000000 8 H 2.442569 1.089071 0.000000 9 C 3.477804 1.513795 2.161782 0.000000 10 H 3.714596 2.111105 2.573836 1.090983 0.000000 11 H 3.801868 2.136843 3.045205 1.091692 1.753545 12 C 4.661501 2.531319 2.688064 1.523183 2.159791 13 H 4.865339 2.799359 2.972999 2.169923 3.070916 14 H 4.817056 2.798597 2.518077 2.166277 2.504875 15 H 5.573920 3.473811 3.715772 2.164373 2.507609 16 O 2.058102 2.425021 2.648950 3.067442 2.654699 17 O 2.488529 2.839026 2.471658 3.680055 3.320571 18 H 2.657151 3.593298 3.271332 4.548667 4.193197 19 O 2.576843 1.455123 2.050006 2.384648 3.309320 20 O 2.556454 2.291693 2.402146 3.542790 4.368941 11 12 13 14 15 11 H 0.000000 12 C 2.158475 0.000000 13 H 2.526388 1.089689 0.000000 14 H 3.067695 1.090722 1.763920 0.000000 15 H 2.489110 1.089195 1.762101 1.762554 0.000000 16 O 3.575311 4.355492 4.995291 4.387208 5.038289 17 O 4.464363 4.616580 5.235898 4.313889 5.404600 18 H 5.247894 5.550970 6.125644 5.262858 6.349840 19 O 2.544608 3.009173 2.720094 3.472818 3.957677 20 O 3.830618 4.025414 3.643759 4.241527 5.052529 16 17 18 19 20 16 O 0.000000 17 O 1.424375 0.000000 18 H 1.871068 0.962603 0.000000 19 O 3.670459 4.077968 4.697248 0.000000 20 O 4.137244 4.235177 4.684341 1.301686 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.408966 1.466135 2.029114 2 6 0 -1.119464 0.687154 1.756998 3 1 0 -0.911352 -0.199233 2.354654 4 1 0 -2.123664 1.033828 1.991897 5 6 0 -1.003831 0.385354 0.276802 6 1 0 -1.335855 1.245056 -0.312368 7 6 0 0.415054 0.033293 -0.190004 8 1 0 0.378318 -0.221968 -1.248100 9 6 0 1.113405 -1.044899 0.610860 10 1 0 0.404957 -1.865615 0.732391 11 1 0 1.331797 -0.663325 1.610108 12 6 0 2.391094 -1.542739 -0.052280 13 1 0 3.107593 -0.732622 -0.185549 14 1 0 2.178605 -1.969411 -1.033337 15 1 0 2.865576 -2.314165 0.552794 16 8 0 -1.882320 -0.706774 0.044730 17 8 0 -1.991604 -0.914797 -1.360129 18 1 0 -2.863466 -0.548895 -1.540616 19 8 0 1.230735 1.233544 -0.083027 20 8 0 0.968052 2.095683 -1.022229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7242264 1.1858759 1.0177055 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 505.3077869280 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 = 505.2956541822 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r001.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) = -497.864052606 A.U. after 1 cycles NFock= 1 Conv=0.15D-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 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 0.90937951D+02 **** Warning!!: The largest beta MO coefficient is 0.90974127D+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= 6.29D+01 1.30D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.81D+00 5.20D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.70D-01 1.69D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-02 1.34D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-04 1.44D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-06 1.07D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-08 1.19D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-10 9.04D-07. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-12 9.66D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.91D-14 1.66D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.36D-15 3.17D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.22D-15 4.55D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 478 with 63 vectors. Isotropic polarizability for W= 0.000000 83.26 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 -- -19.37435 -19.32747 -19.32239 -19.32190 -10.35678 Alpha occ. eigenvalues -- -10.35203 -10.29592 -10.29071 -10.27993 -1.30874 Alpha occ. eigenvalues -- -1.25055 -1.03785 -0.99230 -0.88304 -0.86022 Alpha occ. eigenvalues -- -0.79101 -0.73090 -0.68552 -0.64493 -0.62937 Alpha occ. eigenvalues -- -0.60313 -0.59143 -0.56503 -0.55412 -0.53649 Alpha occ. eigenvalues -- -0.52548 -0.50121 -0.49032 -0.47550 -0.46100 Alpha occ. eigenvalues -- -0.44873 -0.43967 -0.42296 -0.40551 -0.38350 Alpha occ. eigenvalues -- -0.36846 -0.35189 Alpha virt. eigenvalues -- 0.02853 0.03323 0.03617 0.04559 0.05221 Alpha virt. eigenvalues -- 0.05534 0.06099 0.06329 0.06921 0.07749 Alpha virt. eigenvalues -- 0.08086 0.09446 0.10109 0.10905 0.11445 Alpha virt. eigenvalues -- 0.11705 0.12148 0.12285 0.12953 0.13227 Alpha virt. eigenvalues -- 0.13588 0.14071 0.14278 0.15019 0.15144 Alpha virt. eigenvalues -- 0.15570 0.16091 0.16669 0.17032 0.17918 Alpha virt. eigenvalues -- 0.18319 0.19250 0.19365 0.20185 0.20560 Alpha virt. eigenvalues -- 0.21081 0.22012 0.22617 0.22949 0.23409 Alpha virt. eigenvalues -- 0.23737 0.24250 0.24944 0.25083 0.25505 Alpha virt. eigenvalues -- 0.25967 0.26164 0.27361 0.27951 0.28014 Alpha virt. eigenvalues -- 0.28159 0.29027 0.29673 0.30219 0.30950 Alpha virt. eigenvalues -- 0.31044 0.31767 0.31968 0.32264 0.33124 Alpha virt. eigenvalues -- 0.33860 0.34104 0.34904 0.35628 0.36190 Alpha virt. eigenvalues -- 0.36800 0.36862 0.37561 0.37925 0.37986 Alpha virt. eigenvalues -- 0.38452 0.39058 0.39497 0.39658 0.40264 Alpha virt. eigenvalues -- 0.40515 0.40550 0.41342 0.41853 0.42328 Alpha virt. eigenvalues -- 0.42831 0.43081 0.43677 0.44354 0.44868 Alpha virt. eigenvalues -- 0.45748 0.46185 0.46434 0.46718 0.47150 Alpha virt. eigenvalues -- 0.48098 0.48345 0.48696 0.49314 0.50019 Alpha virt. eigenvalues -- 0.50297 0.50723 0.52136 0.52646 0.53314 Alpha virt. eigenvalues -- 0.53577 0.53965 0.54446 0.54980 0.55917 Alpha virt. eigenvalues -- 0.56254 0.56803 0.57278 0.57718 0.58375 Alpha virt. eigenvalues -- 0.58892 0.59418 0.60159 0.60835 0.61460 Alpha virt. eigenvalues -- 0.61921 0.62512 0.63048 0.64457 0.65554 Alpha virt. eigenvalues -- 0.66146 0.66387 0.67634 0.69171 0.69230 Alpha virt. eigenvalues -- 0.70637 0.72007 0.72487 0.72926 0.73498 Alpha virt. eigenvalues -- 0.74207 0.75216 0.75626 0.76166 0.76434 Alpha virt. eigenvalues -- 0.77201 0.77837 0.78862 0.79231 0.80143 Alpha virt. eigenvalues -- 0.80782 0.81201 0.81433 0.82060 0.82868 Alpha virt. eigenvalues -- 0.83592 0.84247 0.84716 0.85698 0.85935 Alpha virt. eigenvalues -- 0.86053 0.86876 0.87372 0.88591 0.89297 Alpha virt. eigenvalues -- 0.89451 0.90887 0.91485 0.91811 0.92539 Alpha virt. eigenvalues -- 0.92764 0.93231 0.93689 0.94842 0.95263 Alpha virt. eigenvalues -- 0.95620 0.96529 0.96865 0.97647 0.98328 Alpha virt. eigenvalues -- 0.98828 0.99394 0.99787 1.00477 1.00887 Alpha virt. eigenvalues -- 1.01489 1.02595 1.02881 1.03732 1.04257 Alpha virt. eigenvalues -- 1.04968 1.06365 1.06537 1.07195 1.08029 Alpha virt. eigenvalues -- 1.08488 1.09424 1.10214 1.10503 1.11122 Alpha virt. eigenvalues -- 1.12220 1.12577 1.13249 1.13336 1.14395 Alpha virt. eigenvalues -- 1.15372 1.15847 1.16808 1.17452 1.18257 Alpha virt. eigenvalues -- 1.19767 1.20041 1.20870 1.21148 1.22183 Alpha virt. eigenvalues -- 1.22631 1.23867 1.24248 1.24733 1.25714 Alpha virt. eigenvalues -- 1.26489 1.27228 1.27443 1.29203 1.30509 Alpha virt. eigenvalues -- 1.31026 1.31797 1.32909 1.33445 1.33911 Alpha virt. eigenvalues -- 1.34771 1.35572 1.36431 1.37094 1.37782 Alpha virt. eigenvalues -- 1.39371 1.40333 1.41028 1.41745 1.43530 Alpha virt. eigenvalues -- 1.44040 1.45349 1.45818 1.46824 1.47436 Alpha virt. eigenvalues -- 1.47913 1.48142 1.49635 1.50711 1.51133 Alpha virt. eigenvalues -- 1.51537 1.52346 1.52783 1.53827 1.54183 Alpha virt. eigenvalues -- 1.54535 1.54981 1.55628 1.56449 1.57472 Alpha virt. eigenvalues -- 1.58048 1.58143 1.58842 1.59814 1.60627 Alpha virt. eigenvalues -- 1.61645 1.62989 1.63237 1.64641 1.65171 Alpha virt. eigenvalues -- 1.65886 1.66720 1.66903 1.67311 1.68155 Alpha virt. eigenvalues -- 1.68814 1.70146 1.71827 1.72589 1.72921 Alpha virt. eigenvalues -- 1.73615 1.74207 1.74559 1.75428 1.76266 Alpha virt. eigenvalues -- 1.77736 1.78115 1.79609 1.80477 1.81352 Alpha virt. eigenvalues -- 1.82287 1.83210 1.84115 1.84834 1.85315 Alpha virt. eigenvalues -- 1.86170 1.86579 1.87723 1.89120 1.90206 Alpha virt. eigenvalues -- 1.91447 1.92416 1.92936 1.94813 1.95796 Alpha virt. eigenvalues -- 1.96498 1.96603 1.97874 1.98327 1.98861 Alpha virt. eigenvalues -- 2.00144 2.00780 2.02600 2.04280 2.06075 Alpha virt. eigenvalues -- 2.06874 2.07807 2.09467 2.09813 2.11191 Alpha virt. eigenvalues -- 2.11644 2.13197 2.13727 2.14610 2.15231 Alpha virt. eigenvalues -- 2.16012 2.16587 2.17790 2.18443 2.19214 Alpha virt. eigenvalues -- 2.20848 2.21986 2.22454 2.24253 2.25211 Alpha virt. eigenvalues -- 2.25808 2.26314 2.27425 2.28519 2.29342 Alpha virt. eigenvalues -- 2.31680 2.32416 2.33108 2.34306 2.34592 Alpha virt. eigenvalues -- 2.36088 2.37062 2.38954 2.40381 2.42098 Alpha virt. eigenvalues -- 2.42649 2.43583 2.45278 2.46943 2.47714 Alpha virt. eigenvalues -- 2.50042 2.50829 2.53871 2.54053 2.55031 Alpha virt. eigenvalues -- 2.57202 2.61020 2.61346 2.62500 2.63518 Alpha virt. eigenvalues -- 2.65979 2.67024 2.70197 2.70781 2.73183 Alpha virt. eigenvalues -- 2.76175 2.76954 2.78313 2.79783 2.80709 Alpha virt. eigenvalues -- 2.82293 2.85457 2.85655 2.87687 2.89621 Alpha virt. eigenvalues -- 2.92166 2.93178 2.94660 2.97925 2.99421 Alpha virt. eigenvalues -- 3.04067 3.05257 3.06241 3.08031 3.09820 Alpha virt. eigenvalues -- 3.13220 3.14970 3.16758 3.17898 3.20373 Alpha virt. eigenvalues -- 3.22089 3.23533 3.24891 3.25279 3.27463 Alpha virt. eigenvalues -- 3.29790 3.32290 3.33342 3.35248 3.37738 Alpha virt. eigenvalues -- 3.38588 3.39430 3.41221 3.42680 3.43789 Alpha virt. eigenvalues -- 3.44682 3.46072 3.46634 3.48409 3.48729 Alpha virt. eigenvalues -- 3.49665 3.52299 3.52452 3.53014 3.54957 Alpha virt. eigenvalues -- 3.56306 3.57907 3.58924 3.60072 3.62744 Alpha virt. eigenvalues -- 3.62970 3.65068 3.66029 3.67069 3.68050 Alpha virt. eigenvalues -- 3.68568 3.70625 3.71657 3.72921 3.74963 Alpha virt. eigenvalues -- 3.75389 3.75736 3.76504 3.77938 3.79714 Alpha virt. eigenvalues -- 3.80730 3.81970 3.83783 3.84887 3.86858 Alpha virt. eigenvalues -- 3.87508 3.88710 3.90662 3.91605 3.93458 Alpha virt. eigenvalues -- 3.95318 3.99460 4.00128 4.01381 4.01562 Alpha virt. eigenvalues -- 4.03080 4.04419 4.05157 4.06373 4.06533 Alpha virt. eigenvalues -- 4.07345 4.08421 4.10877 4.11794 4.13615 Alpha virt. eigenvalues -- 4.14233 4.16073 4.17526 4.18133 4.19078 Alpha virt. eigenvalues -- 4.21076 4.22178 4.24625 4.25560 4.26546 Alpha virt. eigenvalues -- 4.30324 4.31025 4.32328 4.34758 4.35008 Alpha virt. eigenvalues -- 4.37190 4.38838 4.40879 4.42215 4.44655 Alpha virt. eigenvalues -- 4.45346 4.46643 4.47656 4.48813 4.50262 Alpha virt. eigenvalues -- 4.51403 4.53380 4.54400 4.55959 4.56392 Alpha virt. eigenvalues -- 4.56963 4.60553 4.61492 4.62365 4.62704 Alpha virt. eigenvalues -- 4.64250 4.65808 4.67322 4.69442 4.69547 Alpha virt. eigenvalues -- 4.73078 4.74147 4.74787 4.77060 4.78415 Alpha virt. eigenvalues -- 4.81776 4.84279 4.86591 4.88713 4.89638 Alpha virt. eigenvalues -- 4.92103 4.94012 4.95298 4.95798 4.98161 Alpha virt. eigenvalues -- 4.98830 5.00512 5.01277 5.04113 5.04957 Alpha virt. eigenvalues -- 5.06742 5.07871 5.08918 5.10696 5.13053 Alpha virt. eigenvalues -- 5.13490 5.15362 5.17642 5.18417 5.20247 Alpha virt. eigenvalues -- 5.20748 5.21506 5.24437 5.26421 5.27405 Alpha virt. eigenvalues -- 5.29125 5.30421 5.32990 5.33379 5.36748 Alpha virt. eigenvalues -- 5.40604 5.42504 5.43199 5.46108 5.47749 Alpha virt. eigenvalues -- 5.49946 5.54645 5.56573 5.56838 5.61132 Alpha virt. eigenvalues -- 5.61591 5.63990 5.69030 5.73281 5.75700 Alpha virt. eigenvalues -- 5.76231 5.78897 5.84530 5.87348 5.87520 Alpha virt. eigenvalues -- 5.89029 5.94175 5.94981 5.98929 5.99575 Alpha virt. eigenvalues -- 6.00511 6.02983 6.05441 6.09933 6.10263 Alpha virt. eigenvalues -- 6.15105 6.22073 6.24053 6.25513 6.27137 Alpha virt. eigenvalues -- 6.28525 6.30718 6.38277 6.44550 6.45527 Alpha virt. eigenvalues -- 6.46286 6.49711 6.50516 6.51119 6.52478 Alpha virt. eigenvalues -- 6.55964 6.57763 6.61657 6.62824 6.65619 Alpha virt. eigenvalues -- 6.66572 6.67690 6.71038 6.73996 6.75538 Alpha virt. eigenvalues -- 6.79019 6.79965 6.80760 6.88856 6.91674 Alpha virt. eigenvalues -- 6.93108 6.96289 6.99571 7.01368 7.02417 Alpha virt. eigenvalues -- 7.05417 7.08378 7.12113 7.16527 7.18645 Alpha virt. eigenvalues -- 7.22547 7.25836 7.26938 7.31256 7.32683 Alpha virt. eigenvalues -- 7.39119 7.46216 7.48727 7.62414 7.71620 Alpha virt. eigenvalues -- 7.81180 7.84783 7.97356 8.22350 8.35084 Alpha virt. eigenvalues -- 8.36650 13.52776 15.06116 15.46936 15.61355 Alpha virt. eigenvalues -- 17.43216 17.76394 18.03509 18.29394 18.86661 Beta occ. eigenvalues -- -19.36549 -19.32737 -19.32190 -19.30562 -10.35646 Beta occ. eigenvalues -- -10.35237 -10.29590 -10.29072 -10.27992 -1.28055 Beta occ. eigenvalues -- -1.25033 -1.03674 -0.96713 -0.87039 -0.85915 Beta occ. eigenvalues -- -0.78539 -0.73036 -0.68171 -0.63786 -0.61636 Beta occ. eigenvalues -- -0.59601 -0.57713 -0.56040 -0.53608 -0.52787 Beta occ. eigenvalues -- -0.49863 -0.49641 -0.48969 -0.47284 -0.45883 Beta occ. eigenvalues -- -0.44504 -0.43663 -0.42173 -0.39673 -0.37234 Beta occ. eigenvalues -- -0.34739 Beta virt. eigenvalues -- -0.03293 0.02866 0.03326 0.03636 0.04583 Beta virt. eigenvalues -- 0.05226 0.05590 0.06147 0.06360 0.06923 Beta virt. eigenvalues -- 0.07777 0.08113 0.09475 0.10136 0.10918 Beta virt. eigenvalues -- 0.11485 0.11722 0.12247 0.12302 0.12996 Beta virt. eigenvalues -- 0.13303 0.13631 0.14301 0.14326 0.15046 Beta virt. eigenvalues -- 0.15176 0.15653 0.16185 0.16701 0.17184 Beta virt. eigenvalues -- 0.17937 0.18376 0.19286 0.19634 0.20267 Beta virt. eigenvalues -- 0.20651 0.21205 0.22141 0.22641 0.23156 Beta virt. eigenvalues -- 0.23626 0.24081 0.24444 0.24989 0.25188 Beta virt. eigenvalues -- 0.25616 0.26012 0.26303 0.27571 0.28004 Beta virt. eigenvalues -- 0.28155 0.28396 0.29143 0.29753 0.30349 Beta virt. eigenvalues -- 0.30985 0.31140 0.31939 0.31990 0.32350 Beta virt. eigenvalues -- 0.33155 0.33887 0.34121 0.34956 0.35650 Beta virt. eigenvalues -- 0.36212 0.36831 0.36978 0.37605 0.37954 Beta virt. eigenvalues -- 0.38031 0.38537 0.39131 0.39538 0.39698 Beta virt. eigenvalues -- 0.40294 0.40560 0.40619 0.41358 0.41864 Beta virt. eigenvalues -- 0.42339 0.42885 0.43109 0.43700 0.44388 Beta virt. eigenvalues -- 0.44910 0.45777 0.46200 0.46508 0.46785 Beta virt. eigenvalues -- 0.47169 0.48144 0.48417 0.48715 0.49342 Beta virt. eigenvalues -- 0.50035 0.50326 0.50756 0.52192 0.52659 Beta virt. eigenvalues -- 0.53324 0.53608 0.54012 0.54466 0.55014 Beta virt. eigenvalues -- 0.55944 0.56284 0.56854 0.57353 0.57753 Beta virt. eigenvalues -- 0.58431 0.58909 0.59427 0.60188 0.60876 Beta virt. eigenvalues -- 0.61484 0.62055 0.62612 0.63125 0.64535 Beta virt. eigenvalues -- 0.65605 0.66171 0.66513 0.67689 0.69253 Beta virt. eigenvalues -- 0.69287 0.70661 0.72047 0.72577 0.73039 Beta virt. eigenvalues -- 0.73568 0.74316 0.75323 0.75744 0.76281 Beta virt. eigenvalues -- 0.76560 0.77243 0.78038 0.78878 0.79238 Beta virt. eigenvalues -- 0.80167 0.80868 0.81304 0.81618 0.82252 Beta virt. eigenvalues -- 0.82965 0.83820 0.84270 0.84775 0.85734 Beta virt. eigenvalues -- 0.85999 0.86155 0.86955 0.87398 0.88635 Beta virt. eigenvalues -- 0.89369 0.89513 0.90996 0.91524 0.91913 Beta virt. eigenvalues -- 0.92595 0.92809 0.93387 0.93775 0.94899 Beta virt. eigenvalues -- 0.95353 0.95787 0.96658 0.96963 0.97738 Beta virt. eigenvalues -- 0.98378 0.98906 0.99446 0.99867 1.00532 Beta virt. eigenvalues -- 1.00991 1.01537 1.02676 1.02919 1.03872 Beta virt. eigenvalues -- 1.04311 1.05057 1.06473 1.06603 1.07245 Beta virt. eigenvalues -- 1.08070 1.08632 1.09473 1.10223 1.10558 Beta virt. eigenvalues -- 1.11237 1.12296 1.12623 1.13283 1.13397 Beta virt. eigenvalues -- 1.14424 1.15401 1.15885 1.16922 1.17528 Beta virt. eigenvalues -- 1.18331 1.19798 1.20078 1.20939 1.21195 Beta virt. eigenvalues -- 1.22233 1.22781 1.23900 1.24306 1.24789 Beta virt. eigenvalues -- 1.25803 1.26551 1.27270 1.27522 1.29258 Beta virt. eigenvalues -- 1.30569 1.31040 1.31870 1.32980 1.33519 Beta virt. eigenvalues -- 1.33940 1.34876 1.35631 1.36492 1.37118 Beta virt. eigenvalues -- 1.37832 1.39418 1.40367 1.41109 1.41843 Beta virt. eigenvalues -- 1.43596 1.44233 1.45487 1.45905 1.46937 Beta virt. eigenvalues -- 1.47705 1.47960 1.48254 1.49821 1.50896 Beta virt. eigenvalues -- 1.51159 1.51626 1.52430 1.52846 1.53886 Beta virt. eigenvalues -- 1.54246 1.54569 1.55055 1.55784 1.56510 Beta virt. eigenvalues -- 1.57540 1.58069 1.58231 1.58926 1.59859 Beta virt. eigenvalues -- 1.60674 1.61683 1.63036 1.63302 1.64705 Beta virt. eigenvalues -- 1.65283 1.65933 1.66867 1.66958 1.67341 Beta virt. eigenvalues -- 1.68243 1.68855 1.70196 1.71958 1.72830 Beta virt. eigenvalues -- 1.72971 1.73676 1.74273 1.74636 1.75509 Beta virt. eigenvalues -- 1.76339 1.77799 1.78181 1.79696 1.80501 Beta virt. eigenvalues -- 1.81451 1.82371 1.83287 1.84264 1.84939 Beta virt. eigenvalues -- 1.85356 1.86213 1.86683 1.87791 1.89201 Beta virt. eigenvalues -- 1.90266 1.91529 1.92567 1.93128 1.94920 Beta virt. eigenvalues -- 1.95869 1.96561 1.96689 1.98013 1.98431 Beta virt. eigenvalues -- 1.99008 2.00301 2.00896 2.02926 2.04378 Beta virt. eigenvalues -- 2.06197 2.07028 2.08090 2.09570 2.10176 Beta virt. eigenvalues -- 2.11546 2.11931 2.13819 2.14407 2.14831 Beta virt. eigenvalues -- 2.15649 2.16315 2.16795 2.18105 2.18938 Beta virt. eigenvalues -- 2.19484 2.21478 2.22160 2.22803 2.24577 Beta virt. eigenvalues -- 2.25373 2.26044 2.26787 2.27777 2.28861 Beta virt. eigenvalues -- 2.29535 2.31911 2.32731 2.33256 2.34588 Beta virt. eigenvalues -- 2.34927 2.36180 2.37259 2.39175 2.40700 Beta virt. eigenvalues -- 2.42284 2.42930 2.43812 2.45526 2.47144 Beta virt. eigenvalues -- 2.48000 2.50405 2.51172 2.54262 2.54547 Beta virt. eigenvalues -- 2.55277 2.57414 2.61211 2.61694 2.62645 Beta virt. eigenvalues -- 2.63629 2.66158 2.67230 2.70438 2.70854 Beta virt. eigenvalues -- 2.73454 2.76367 2.77217 2.78446 2.80051 Beta virt. eigenvalues -- 2.81049 2.82442 2.85547 2.85857 2.87928 Beta virt. eigenvalues -- 2.89880 2.92709 2.93336 2.94872 2.98209 Beta virt. eigenvalues -- 2.99511 3.04520 3.05654 3.06320 3.08169 Beta virt. eigenvalues -- 3.10101 3.13403 3.15097 3.16866 3.18037 Beta virt. eigenvalues -- 3.20439 3.22394 3.23746 3.25047 3.25567 Beta virt. eigenvalues -- 3.27745 3.30015 3.32323 3.33465 3.35446 Beta virt. eigenvalues -- 3.38112 3.39167 3.39543 3.41364 3.42820 Beta virt. eigenvalues -- 3.44092 3.44707 3.46176 3.46726 3.48482 Beta virt. eigenvalues -- 3.48801 3.49816 3.52417 3.52524 3.53146 Beta virt. eigenvalues -- 3.55020 3.56423 3.57927 3.58956 3.60272 Beta virt. eigenvalues -- 3.62782 3.63006 3.65186 3.66066 3.67130 Beta virt. eigenvalues -- 3.68115 3.68636 3.70673 3.71716 3.72957 Beta virt. eigenvalues -- 3.75044 3.75440 3.75770 3.76531 3.77977 Beta virt. eigenvalues -- 3.79764 3.80795 3.81993 3.83818 3.84969 Beta virt. eigenvalues -- 3.86944 3.87569 3.88776 3.90768 3.91645 Beta virt. eigenvalues -- 3.93501 3.95362 3.99523 4.00179 4.01453 Beta virt. eigenvalues -- 4.01650 4.03160 4.04503 4.05205 4.06529 Beta virt. eigenvalues -- 4.06651 4.07377 4.08668 4.10982 4.11849 Beta virt. eigenvalues -- 4.13718 4.14338 4.16167 4.17682 4.18232 Beta virt. eigenvalues -- 4.19143 4.21203 4.22282 4.24744 4.25649 Beta virt. eigenvalues -- 4.26675 4.30695 4.31194 4.32365 4.34854 Beta virt. eigenvalues -- 4.35424 4.37928 4.39185 4.41095 4.42430 Beta virt. eigenvalues -- 4.44779 4.45495 4.46747 4.47856 4.48955 Beta virt. eigenvalues -- 4.50511 4.51584 4.53539 4.54591 4.56248 Beta virt. eigenvalues -- 4.56973 4.57186 4.60598 4.61559 4.62432 Beta virt. eigenvalues -- 4.62836 4.64661 4.66405 4.68184 4.69645 Beta virt. eigenvalues -- 4.69726 4.73546 4.74485 4.75020 4.77178 Beta virt. eigenvalues -- 4.78639 4.81888 4.84346 4.86976 4.88881 Beta virt. eigenvalues -- 4.89720 4.92399 4.94266 4.95523 4.96157 Beta virt. eigenvalues -- 4.98236 4.98879 5.00569 5.01415 5.04284 Beta virt. eigenvalues -- 5.04992 5.06808 5.08010 5.08991 5.10729 Beta virt. eigenvalues -- 5.13095 5.13510 5.15408 5.17698 5.18475 Beta virt. eigenvalues -- 5.20292 5.20811 5.21551 5.24515 5.26466 Beta virt. eigenvalues -- 5.27489 5.29178 5.30546 5.33042 5.33450 Beta virt. eigenvalues -- 5.36810 5.40640 5.42538 5.43288 5.46148 Beta virt. eigenvalues -- 5.47800 5.49995 5.54675 5.56624 5.56872 Beta virt. eigenvalues -- 5.61163 5.61681 5.64070 5.69117 5.73370 Beta virt. eigenvalues -- 5.75748 5.76507 5.79032 5.85238 5.87550 Beta virt. eigenvalues -- 5.87781 5.89976 5.94625 5.95321 5.99327 Beta virt. eigenvalues -- 5.99800 6.01114 6.03443 6.06008 6.10016 Beta virt. eigenvalues -- 6.10904 6.15245 6.24556 6.25060 6.27441 Beta virt. eigenvalues -- 6.27895 6.30258 6.33022 6.39369 6.45246 Beta virt. eigenvalues -- 6.45709 6.48155 6.49836 6.50775 6.51345 Beta virt. eigenvalues -- 6.54763 6.56191 6.57928 6.62704 6.63576 Beta virt. eigenvalues -- 6.66536 6.67214 6.68622 6.72184 6.74329 Beta virt. eigenvalues -- 6.76884 6.80070 6.84903 6.85011 6.89000 Beta virt. eigenvalues -- 6.91888 6.94368 6.96371 7.01364 7.02377 Beta virt. eigenvalues -- 7.04143 7.07359 7.09031 7.12333 7.18451 Beta virt. eigenvalues -- 7.20649 7.24393 7.26058 7.27801 7.32828 Beta virt. eigenvalues -- 7.33974 7.40647 7.47040 7.50840 7.62476 Beta virt. eigenvalues -- 7.71664 7.81274 7.85733 7.98546 8.22377 Beta virt. eigenvalues -- 8.36044 8.36713 13.55653 15.06257 15.47015 Beta virt. eigenvalues -- 15.62506 17.43220 17.76431 18.03505 18.29403 Beta virt. eigenvalues -- 18.86663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.334866 0.340699 0.001092 -0.004746 0.063783 0.003371 2 C 0.340699 6.225984 0.323834 0.494683 -0.287757 -0.152519 3 H 0.001092 0.323834 0.435053 -0.023067 0.012608 -0.011160 4 H -0.004746 0.494683 -0.023067 0.476541 -0.074180 -0.036127 5 C 0.063783 -0.287757 0.012608 -0.074180 5.960721 0.439505 6 H 0.003371 -0.152519 -0.011160 -0.036127 0.439505 0.588363 7 C -0.041435 0.070679 -0.048569 -0.017937 -0.342022 -0.092688 8 H -0.000167 0.027085 0.000037 -0.003028 -0.133982 -0.037936 9 C -0.002439 -0.022975 0.012169 0.004991 0.056678 0.015869 10 H -0.001287 0.003709 0.005402 0.000430 -0.000456 0.003128 11 H -0.005599 -0.021072 -0.019453 -0.002556 -0.036133 0.005307 12 C -0.000115 -0.004831 0.002460 0.000582 -0.005310 -0.000374 13 H -0.000332 0.000832 0.000270 0.000135 0.004500 -0.000163 14 H 0.000024 0.000423 0.000364 0.000233 0.005735 -0.000194 15 H 0.000344 0.000306 -0.000423 -0.000049 -0.002344 0.000092 16 O -0.005789 0.051635 0.024491 0.010204 -0.096288 -0.125884 17 O 0.000530 0.009148 -0.001120 0.000128 -0.115976 -0.000849 18 H -0.000188 -0.008718 -0.001830 0.000222 0.002558 0.004191 19 O 0.005383 -0.002423 0.003642 0.010302 0.041758 -0.019675 20 O 0.009176 -0.012305 0.000665 -0.000043 0.054452 -0.003868 7 8 9 10 11 12 1 H -0.041435 -0.000167 -0.002439 -0.001287 -0.005599 -0.000115 2 C 0.070679 0.027085 -0.022975 0.003709 -0.021072 -0.004831 3 H -0.048569 0.000037 0.012169 0.005402 -0.019453 0.002460 4 H -0.017937 -0.003028 0.004991 0.000430 -0.002556 0.000582 5 C -0.342022 -0.133982 0.056678 -0.000456 -0.036133 -0.005310 6 H -0.092688 -0.037936 0.015869 0.003128 0.005307 -0.000374 7 C 6.060749 0.336599 -0.228648 -0.069268 -0.006159 0.026339 8 H 0.336599 0.652384 -0.082935 0.005514 0.005607 -0.028347 9 C -0.228648 -0.082935 5.924311 0.399845 0.427058 -0.120122 10 H -0.069268 0.005514 0.399845 0.376719 -0.019059 -0.032537 11 H -0.006159 0.005607 0.427058 -0.019059 0.551816 -0.079590 12 C 0.026339 -0.028347 -0.120122 -0.032537 -0.079590 6.106526 13 H -0.023388 -0.002773 0.010516 0.003517 -0.014832 0.398948 14 H -0.009414 -0.018759 0.013993 -0.006451 -0.008073 0.390903 15 H -0.001683 -0.001104 -0.046334 -0.007882 -0.001669 0.435637 16 O 0.063175 -0.004661 0.000111 -0.014837 0.004240 0.007778 17 O 0.002226 -0.038506 0.014827 0.006781 -0.003649 -0.001200 18 H 0.031511 0.003517 -0.003731 0.000016 -0.000220 -0.000399 19 O -0.094229 -0.124290 0.083604 0.005279 0.001453 0.003251 20 O -0.172106 0.062374 -0.013806 -0.001185 -0.004868 -0.001770 13 14 15 16 17 18 1 H -0.000332 0.000024 0.000344 -0.005789 0.000530 -0.000188 2 C 0.000832 0.000423 0.000306 0.051635 0.009148 -0.008718 3 H 0.000270 0.000364 -0.000423 0.024491 -0.001120 -0.001830 4 H 0.000135 0.000233 -0.000049 0.010204 0.000128 0.000222 5 C 0.004500 0.005735 -0.002344 -0.096288 -0.115976 0.002558 6 H -0.000163 -0.000194 0.000092 -0.125884 -0.000849 0.004191 7 C -0.023388 -0.009414 -0.001683 0.063175 0.002226 0.031511 8 H -0.002773 -0.018759 -0.001104 -0.004661 -0.038506 0.003517 9 C 0.010516 0.013993 -0.046334 0.000111 0.014827 -0.003731 10 H 0.003517 -0.006451 -0.007882 -0.014837 0.006781 0.000016 11 H -0.014832 -0.008073 -0.001669 0.004240 -0.003649 -0.000220 12 C 0.398948 0.390903 0.435637 0.007778 -0.001200 -0.000399 13 H 0.358802 0.006410 -0.013188 -0.000409 0.000378 0.000045 14 H 0.006410 0.356781 0.005724 0.001036 0.002789 -0.000544 15 H -0.013188 0.005724 0.375135 0.001258 -0.000453 0.000020 16 O -0.000409 0.001036 0.001258 8.763251 -0.177077 0.007225 17 O 0.000378 0.002789 -0.000453 -0.177077 8.409536 0.182761 18 H 0.000045 -0.000544 0.000020 0.007225 0.182761 0.633721 19 O -0.004452 0.001558 0.001265 0.005425 0.011263 -0.001662 20 O 0.002812 -0.002502 -0.000505 0.004323 -0.006823 -0.000553 19 20 1 H 0.005383 0.009176 2 C -0.002423 -0.012305 3 H 0.003642 0.000665 4 H 0.010302 -0.000043 5 C 0.041758 0.054452 6 H -0.019675 -0.003868 7 C -0.094229 -0.172106 8 H -0.124290 0.062374 9 C 0.083604 -0.013806 10 H 0.005279 -0.001185 11 H 0.001453 -0.004868 12 C 0.003251 -0.001770 13 H -0.004452 0.002812 14 H 0.001558 -0.002502 15 H 0.001265 -0.000505 16 O 0.005425 0.004323 17 O 0.011263 -0.006823 18 H -0.001662 -0.000553 19 O 8.621872 -0.277471 20 O -0.277471 8.774373 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001151 -0.002185 -0.001610 -0.001760 0.002954 -0.000095 2 C -0.002185 0.008118 0.001717 -0.000207 -0.009674 0.001098 3 H -0.001610 0.001717 -0.000767 0.000792 -0.006944 -0.000545 4 H -0.001760 -0.000207 0.000792 0.003809 -0.008065 -0.000392 5 C 0.002954 -0.009674 -0.006944 -0.008065 0.079804 -0.002092 6 H -0.000095 0.001098 -0.000545 -0.000392 -0.002092 -0.003397 7 C 0.004796 -0.010628 0.006707 0.004190 0.008602 0.004228 8 H -0.000104 0.001838 0.000749 0.000666 -0.032038 0.000299 9 C -0.001977 0.004974 -0.000656 0.001052 -0.010286 -0.001057 10 H -0.000511 0.001516 -0.000006 0.000285 -0.006720 -0.000212 11 H 0.001422 0.000086 0.001512 0.000027 0.010052 0.000307 12 C -0.000018 -0.000327 -0.000075 -0.000056 -0.004232 -0.000140 13 H -0.000003 -0.000018 0.000003 -0.000039 -0.000412 0.000027 14 H -0.000045 -0.000003 -0.000098 0.000034 0.000854 -0.000053 15 H 0.000002 -0.000106 -0.000083 0.000044 0.001729 0.000017 16 O 0.000718 -0.001340 -0.000062 -0.000752 0.003406 -0.000325 17 O -0.000053 0.000089 0.000068 0.000094 0.001616 0.000328 18 H 0.000010 0.000037 0.000005 0.000013 -0.000558 0.000117 19 O -0.005154 0.008658 -0.000389 0.001728 -0.038426 -0.004113 20 O 0.001399 -0.004024 -0.000294 -0.001158 0.016983 0.004398 7 8 9 10 11 12 1 H 0.004796 -0.000104 -0.001977 -0.000511 0.001422 -0.000018 2 C -0.010628 0.001838 0.004974 0.001516 0.000086 -0.000327 3 H 0.006707 0.000749 -0.000656 -0.000006 0.001512 -0.000075 4 H 0.004190 0.000666 0.001052 0.000285 0.000027 -0.000056 5 C 0.008602 -0.032038 -0.010286 -0.006720 0.010052 -0.004232 6 H 0.004228 0.000299 -0.001057 -0.000212 0.000307 -0.000140 7 C -0.033079 0.012308 -0.011455 0.000459 -0.003651 0.007393 8 H 0.012308 0.042569 -0.002291 0.001965 -0.001326 0.001032 9 C -0.011455 -0.002291 0.016563 -0.000626 -0.001970 -0.003000 10 H 0.000459 0.001965 -0.000626 0.000813 0.004324 -0.000884 11 H -0.003651 -0.001326 -0.001970 0.004324 -0.014660 0.003031 12 C 0.007393 0.001032 -0.003000 -0.000884 0.003031 0.005044 13 H 0.001531 0.000856 -0.001640 -0.000065 0.001516 0.000743 14 H -0.006775 -0.002627 0.004944 0.000254 0.001022 -0.004647 15 H -0.007099 -0.001338 0.004203 -0.000758 -0.000978 -0.003078 16 O -0.001446 -0.001080 -0.001026 -0.000207 0.000036 0.000061 17 O -0.001672 -0.000348 0.000129 -0.000037 0.000024 -0.000061 18 H 0.000327 -0.000001 0.000038 0.000029 -0.000013 0.000001 19 O 0.026057 -0.016513 0.014917 0.001431 -0.002511 -0.001805 20 O -0.012360 0.003779 -0.005465 -0.000389 0.000268 -0.000546 13 14 15 16 17 18 1 H -0.000003 -0.000045 0.000002 0.000718 -0.000053 0.000010 2 C -0.000018 -0.000003 -0.000106 -0.001340 0.000089 0.000037 3 H 0.000003 -0.000098 -0.000083 -0.000062 0.000068 0.000005 4 H -0.000039 0.000034 0.000044 -0.000752 0.000094 0.000013 5 C -0.000412 0.000854 0.001729 0.003406 0.001616 -0.000558 6 H 0.000027 -0.000053 0.000017 -0.000325 0.000328 0.000117 7 C 0.001531 -0.006775 -0.007099 -0.001446 -0.001672 0.000327 8 H 0.000856 -0.002627 -0.001338 -0.001080 -0.000348 -0.000001 9 C -0.001640 0.004944 0.004203 -0.001026 0.000129 0.000038 10 H -0.000065 0.000254 -0.000758 -0.000207 -0.000037 0.000029 11 H 0.001516 0.001022 -0.000978 0.000036 0.000024 -0.000013 12 C 0.000743 -0.004647 -0.003078 0.000061 -0.000061 0.000001 13 H 0.001395 -0.002047 -0.001873 -0.000042 0.000010 0.000000 14 H -0.002047 0.002857 0.003322 0.000021 0.000009 0.000007 15 H -0.001873 0.003322 0.005170 0.000113 -0.000017 0.000002 16 O -0.000042 0.000021 0.000113 0.006210 -0.000622 -0.000299 17 O 0.000010 0.000009 -0.000017 -0.000622 -0.000350 0.000350 18 H 0.000000 0.000007 0.000002 -0.000299 0.000350 0.000045 19 O 0.000657 0.004206 0.001287 -0.000642 0.000190 0.000053 20 O 0.000309 -0.000763 -0.000306 0.000694 0.000135 -0.000057 19 20 1 H -0.005154 0.001399 2 C 0.008658 -0.004024 3 H -0.000389 -0.000294 4 H 0.001728 -0.001158 5 C -0.038426 0.016983 6 H -0.004113 0.004398 7 C 0.026057 -0.012360 8 H -0.016513 0.003779 9 C 0.014917 -0.005465 10 H 0.001431 -0.000389 11 H -0.002511 0.000268 12 C -0.001805 -0.000546 13 H 0.000657 0.000309 14 H 0.004206 -0.000763 15 H 0.001287 -0.000306 16 O -0.000642 0.000694 17 O 0.000190 0.000135 18 H 0.000053 -0.000057 19 O 0.456225 -0.161156 20 O -0.161156 0.865172 Mulliken charges and spin densities: 1 2 1 H 0.302830 -0.001062 2 C -1.036417 -0.000382 3 H 0.283535 0.000023 4 H 0.163281 0.000304 5 C 0.452150 0.006553 6 H 0.421614 -0.001604 7 C 0.556268 -0.011567 8 H 0.383371 0.008395 9 C -0.442984 0.005369 10 H 0.342624 0.000662 11 H 0.227451 -0.001481 12 C -1.097825 -0.001563 13 H 0.272374 0.000908 14 H 0.259964 0.000472 15 H 0.255851 0.000253 16 O -0.519206 0.003417 17 O -0.294713 -0.000119 18 H 0.152056 0.000104 19 O -0.271853 0.284702 20 O -0.410371 0.706618 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.286770 -0.001118 5 C 0.873763 0.004949 7 C 0.939639 -0.003172 9 C 0.127091 0.004550 12 C -0.309637 0.000069 16 O -0.519206 0.003417 17 O -0.142657 -0.000015 19 O -0.271853 0.284702 20 O -0.410371 0.706618 APT charges: 1 1 H 0.021239 2 C -0.010760 3 H 0.014134 4 H 0.002636 5 C 0.428435 6 H -0.048300 7 C 0.309521 8 H -0.006548 9 C 0.044393 10 H 0.005503 11 H -0.013317 12 C 0.063975 13 H -0.002989 14 H -0.014366 15 H -0.021012 16 O -0.319421 17 O -0.301506 18 H 0.246026 19 O -0.292890 20 O -0.104753 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.027250 5 C 0.380134 7 C 0.302973 9 C 0.036579 12 C 0.025607 16 O -0.319421 17 O -0.055480 19 O -0.292890 20 O -0.104753 Electronic spatial extent (au): = 1352.1488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4062 Y= -0.8964 Z= 0.9599 Tot= 1.9241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4155 YY= -60.2638 ZZ= -53.2549 XY= -6.5464 XZ= 3.3421 YZ= 1.6777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2292 YY= -5.6191 ZZ= 1.3899 XY= -6.5464 XZ= 3.3421 YZ= 1.6777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.1171 YYY= -3.1954 ZZZ= -7.8427 XYY= -5.0042 XXY= 2.2468 XXZ= -15.0384 XZZ= -8.7974 YZZ= 0.5724 YYZ= 4.5128 XYZ= 0.8570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.6520 YYYY= -522.5400 ZZZZ= -348.2542 XXXY= 18.0607 XXXZ= 58.2612 YYYX= 2.1168 YYYZ= 3.0115 ZZZX= 17.9005 ZZZY= -0.4385 XXYY= -233.3665 XXZZ= -173.4760 YYZZ= -146.0538 XXYZ= 3.2566 YYXZ= 6.2390 ZZXY= 4.7982 N-N= 5.052956541822D+02 E-N=-2.177490207011D+03 KE= 4.950197665394D+02 Exact polarizability: 84.034 -1.026 83.413 0.700 -1.932 82.323 Approx polarizability: 82.629 1.339 88.204 2.686 -3.673 91.480 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.31364 0.11192 0.10462 2 C(13) -0.00019 -0.21661 -0.07729 -0.07225 3 H(1) 0.00024 1.05108 0.37505 0.35060 4 H(1) 0.00003 0.14691 0.05242 0.04900 5 C(13) 0.00556 6.24580 2.22865 2.08337 6 H(1) 0.00005 0.22185 0.07916 0.07400 7 C(13) -0.01029 -11.56829 -4.12785 -3.85877 8 H(1) 0.00288 12.87295 4.59339 4.29395 9 C(13) 0.00034 0.37705 0.13454 0.12577 10 H(1) -0.00035 -1.56494 -0.55841 -0.52201 11 H(1) -0.00018 -0.79168 -0.28249 -0.26408 12 C(13) -0.00014 -0.16203 -0.05782 -0.05405 13 H(1) 0.00010 0.43581 0.15551 0.14537 14 H(1) 0.00010 0.46558 0.16613 0.15530 15 H(1) -0.00002 -0.09245 -0.03299 -0.03084 16 O(17) 0.00040 -0.24193 -0.08633 -0.08070 17 O(17) 0.00069 -0.42003 -0.14988 -0.14011 18 H(1) 0.00010 0.46479 0.16585 0.15504 19 O(17) 0.04032 -24.43941 -8.72059 -8.15211 20 O(17) 0.03926 -23.80040 -8.49257 -7.93896 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000907 -0.004963 0.005870 2 Atom 0.001077 -0.001885 0.000808 3 Atom -0.000566 -0.000897 0.001463 4 Atom 0.001445 -0.001826 0.000381 5 Atom 0.024992 -0.006490 -0.018502 6 Atom 0.012167 -0.005231 -0.006937 7 Atom -0.000922 0.011979 -0.011057 8 Atom -0.006174 0.013706 -0.007532 9 Atom -0.005718 0.007156 -0.001438 10 Atom -0.002144 0.003845 -0.001700 11 Atom -0.004352 0.002928 0.001424 12 Atom -0.002172 0.005682 -0.003509 13 Atom 0.001057 0.003352 -0.004409 14 Atom -0.001981 0.004081 -0.002100 15 Atom -0.000854 0.002120 -0.001266 16 Atom 0.021690 -0.010888 -0.010803 17 Atom 0.002696 -0.000106 -0.002590 18 Atom 0.001491 -0.000375 -0.001116 19 Atom 0.409851 -0.361977 -0.047873 20 Atom 0.819409 -0.755016 -0.064393 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000326 -0.006512 -0.000568 2 Atom 0.002574 -0.004857 -0.002037 3 Atom 0.001488 -0.002269 -0.002306 4 Atom 0.000697 -0.002799 -0.000503 5 Atom -0.009728 -0.005443 -0.002017 6 Atom 0.005992 -0.003207 -0.003468 7 Atom 0.010493 -0.000378 -0.004015 8 Atom 0.009034 0.003596 0.005919 9 Atom 0.000199 0.000333 -0.006830 10 Atom 0.001189 -0.000402 -0.002171 11 Atom -0.000808 0.000451 -0.006557 12 Atom -0.002317 0.000875 -0.000878 13 Atom -0.006547 0.000724 -0.001217 14 Atom -0.001889 -0.000212 0.000835 15 Atom -0.001597 0.000473 -0.001060 16 Atom -0.007629 -0.001938 0.000328 17 Atom 0.002919 0.000155 0.000316 18 Atom 0.001753 0.000815 0.000374 19 Atom -0.694127 -0.992467 0.599602 20 Atom -1.312414 -1.824988 1.061024 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.665 -0.951 -0.889 0.0770 0.9922 0.0980 1 H(1) Bbb -0.0049 -2.591 -0.925 -0.864 0.8517 -0.1166 0.5108 Bcc 0.0099 5.256 1.875 1.753 -0.5183 -0.0442 0.8541 Baa -0.0040 -0.540 -0.193 -0.180 0.7330 -0.3015 0.6098 2 C(13) Bbb -0.0030 -0.400 -0.143 -0.133 -0.0155 0.8888 0.4580 Bcc 0.0070 0.940 0.335 0.313 0.6801 0.3452 -0.6468 Baa -0.0023 -1.242 -0.443 -0.414 -0.2351 0.8865 0.3986 3 H(1) Bbb -0.0020 -1.087 -0.388 -0.362 0.8441 -0.0172 0.5359 Bcc 0.0044 2.329 0.831 0.777 -0.4819 -0.4625 0.7442 Baa -0.0020 -1.069 -0.381 -0.356 -0.4980 0.7558 -0.4252 4 H(1) Bbb -0.0019 -1.008 -0.360 -0.336 0.4127 0.6378 0.6503 Bcc 0.0039 2.076 0.741 0.693 0.7627 0.1484 -0.6295 Baa -0.0200 -2.690 -0.960 -0.897 0.1718 0.2644 0.9490 5 C(13) Bbb -0.0082 -1.098 -0.392 -0.366 0.2231 0.9278 -0.2989 Bcc 0.0282 3.788 1.352 1.264 0.9595 -0.2630 -0.1004 Baa -0.0097 -5.198 -1.855 -1.734 -0.0743 0.6679 0.7405 6 H(1) Bbb -0.0051 -2.704 -0.965 -0.902 -0.3552 0.6762 -0.6455 Bcc 0.0148 7.902 2.820 2.636 0.9318 0.3110 -0.1870 Baa -0.0120 -1.613 -0.576 -0.538 -0.2006 0.2463 0.9482 7 C(13) Bbb -0.0063 -0.844 -0.301 -0.282 0.8557 -0.4273 0.2921 Bcc 0.0183 2.457 0.877 0.820 0.4771 0.8699 -0.1251 Baa -0.0107 -5.696 -2.032 -1.900 0.7658 -0.1309 -0.6297 8 H(1) Bbb -0.0083 -4.418 -1.577 -1.474 0.5336 -0.4173 0.7357 Bcc 0.0190 10.114 3.609 3.374 0.3590 0.8993 0.2497 Baa -0.0059 -0.795 -0.284 -0.265 0.8797 -0.2305 -0.4159 9 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.4756 0.4249 0.7702 Bcc 0.0109 1.466 0.523 0.489 0.0008 0.8754 -0.4834 Baa -0.0025 -1.307 -0.466 -0.436 -0.0894 0.3398 0.9362 10 H(1) Bbb -0.0024 -1.264 -0.451 -0.422 0.9801 -0.1374 0.1434 Bcc 0.0048 2.572 0.918 0.858 0.1774 0.9304 -0.3208 Baa -0.0046 -2.465 -0.880 -0.822 0.6964 0.5117 0.5032 11 H(1) Bbb -0.0042 -2.250 -0.803 -0.751 0.7144 -0.4275 -0.5540 Bcc 0.0088 4.715 1.683 1.573 -0.0683 0.7452 -0.6633 Baa -0.0040 -0.530 -0.189 -0.177 -0.4776 -0.0349 0.8779 12 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 0.8365 0.2876 0.4665 Bcc 0.0064 0.863 0.308 0.288 -0.2687 0.9571 -0.1082 Baa -0.0047 -2.525 -0.901 -0.842 0.4210 0.4588 0.7825 13 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 0.6444 0.4558 -0.6140 Bcc 0.0090 4.801 1.713 1.601 -0.6384 0.7627 -0.1037 Baa -0.0025 -1.346 -0.480 -0.449 0.9556 0.2835 -0.0805 14 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 0.1123 -0.0976 0.9889 Bcc 0.0047 2.524 0.901 0.842 -0.2725 0.9540 0.1251 Baa -0.0016 -0.841 -0.300 -0.281 -0.4099 0.0834 0.9083 15 H(1) Bbb -0.0015 -0.825 -0.294 -0.275 0.8263 0.4557 0.3310 Bcc 0.0031 1.666 0.594 0.556 -0.3863 0.8862 -0.2557 Baa -0.0126 0.911 0.325 0.304 0.2201 0.9736 0.0600 16 O(17) Bbb -0.0109 0.789 0.282 0.263 0.0426 -0.0710 0.9966 Bcc 0.0235 -1.701 -0.607 -0.567 0.9746 -0.2168 -0.0571 Baa -0.0027 0.192 0.068 0.064 0.1005 -0.2353 0.9667 17 O(17) Bbb -0.0019 0.137 0.049 0.046 -0.5253 0.8127 0.2524 Bcc 0.0045 -0.329 -0.117 -0.110 0.8450 0.5331 0.0419 Baa -0.0015 -0.792 -0.283 -0.264 -0.5374 0.6808 0.4977 18 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 0.0943 -0.5379 0.8377 Bcc 0.0027 1.467 0.523 0.489 0.8380 0.4971 0.2249 Baa -0.8540 61.798 22.051 20.614 0.4195 -0.4008 0.8145 19 O(17) Bbb -0.7688 55.628 19.850 18.556 0.5700 0.8146 0.1072 Bcc 1.6228 -117.426 -41.901 -39.169 0.7065 -0.4193 -0.5702 Baa -1.5268 110.478 39.421 36.852 -0.1229 0.7240 -0.6787 20 O(17) Bbb -1.4845 107.420 38.330 35.832 0.6872 0.5555 0.4681 Bcc 3.0113 -217.899 -77.752 -72.683 0.7160 -0.4089 -0.5659 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6944 -3.5748 0.0007 0.0011 0.0012 5.5832 Low frequencies --- 56.6096 86.3386 92.6292 Diagonal vibrational polarizability: 29.5355214 40.0457898 35.3366628 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 -- 56.6086 86.3356 92.6275 Red. masses -- 4.9534 2.8718 4.8162 Frc consts -- 0.0094 0.0126 0.0243 IR Inten -- 3.7173 0.6126 1.1578 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.29 -0.21 0.02 0.00 -0.02 0.18 0.05 -0.16 2 6 -0.01 0.21 -0.11 -0.01 0.02 -0.01 0.10 0.11 -0.10 3 1 0.07 0.29 -0.01 -0.04 0.02 0.00 0.00 0.12 -0.04 4 1 -0.03 0.15 -0.13 0.00 0.06 -0.01 0.14 0.23 -0.12 5 6 -0.02 0.05 -0.08 -0.04 -0.01 -0.01 0.06 -0.01 -0.08 6 1 -0.06 -0.03 -0.16 -0.05 -0.01 -0.02 0.09 -0.03 -0.13 7 6 -0.01 0.05 -0.05 -0.04 -0.01 -0.02 0.04 -0.09 -0.08 8 1 0.04 0.14 -0.07 -0.03 0.07 -0.04 0.03 -0.13 -0.07 9 6 -0.08 -0.04 -0.11 -0.06 -0.07 -0.10 0.00 -0.09 -0.04 10 1 -0.13 0.00 -0.15 0.01 -0.17 -0.37 0.02 -0.14 -0.20 11 1 -0.05 -0.11 -0.09 -0.25 -0.24 0.00 -0.19 -0.14 0.02 12 6 -0.12 -0.09 -0.15 0.11 0.20 0.01 0.14 0.02 0.16 13 1 -0.07 -0.13 -0.11 0.06 0.30 0.34 0.14 0.06 0.39 14 1 -0.16 -0.03 -0.17 0.34 0.42 -0.13 0.36 0.12 0.07 15 1 -0.16 -0.15 -0.19 0.07 0.10 -0.09 0.04 -0.03 0.17 16 8 0.02 -0.01 0.06 -0.05 0.00 0.04 0.00 0.03 0.00 17 8 0.11 -0.27 0.09 -0.09 -0.03 0.04 -0.14 0.03 0.01 18 1 0.09 -0.37 -0.02 -0.11 -0.06 0.07 -0.14 0.09 0.09 19 8 0.02 0.02 0.10 -0.03 -0.03 0.07 0.10 -0.13 -0.10 20 8 0.06 0.13 0.19 0.20 -0.07 -0.04 -0.25 0.10 0.20 4 5 6 A A A Frequencies -- 138.6643 186.3057 202.8109 Red. masses -- 3.6904 2.1432 1.7031 Frc consts -- 0.0418 0.0438 0.0413 IR Inten -- 4.5701 5.6070 3.0870 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.15 0.15 0.16 -0.21 0.09 -0.29 0.31 -0.07 2 6 0.04 -0.04 0.10 0.07 -0.10 0.03 -0.08 0.09 0.01 3 1 -0.06 -0.12 0.01 -0.01 -0.18 -0.06 0.15 0.22 0.11 4 1 0.09 0.06 0.14 0.11 -0.02 0.09 -0.18 -0.15 -0.05 5 6 -0.01 0.07 0.07 0.00 0.01 0.00 0.01 -0.01 0.04 6 1 0.07 0.15 0.14 -0.09 0.01 0.06 0.00 -0.05 -0.02 7 6 -0.05 -0.02 0.00 0.00 0.08 -0.06 0.01 0.00 0.06 8 1 -0.13 -0.04 0.01 0.00 0.11 -0.07 -0.01 -0.01 0.06 9 6 -0.07 -0.07 -0.04 -0.09 0.03 -0.05 0.01 -0.04 0.01 10 1 -0.06 -0.10 -0.19 -0.17 0.08 -0.15 0.00 -0.04 -0.06 11 1 -0.16 -0.17 0.02 -0.18 -0.02 -0.01 0.02 -0.13 0.04 12 6 0.00 0.05 0.00 -0.06 -0.09 0.13 0.00 -0.02 -0.04 13 1 0.02 0.07 0.25 0.16 -0.22 0.47 0.15 -0.09 0.33 14 1 0.11 0.26 -0.11 0.09 0.17 -0.02 0.02 0.39 -0.23 15 1 -0.08 -0.07 -0.10 -0.37 -0.32 0.07 -0.20 -0.33 -0.29 16 8 -0.12 0.17 0.01 0.07 -0.05 0.01 0.08 -0.06 0.01 17 8 0.28 -0.07 0.01 -0.01 -0.01 0.01 0.04 0.09 -0.02 18 1 0.44 0.14 -0.35 -0.11 -0.21 0.12 -0.04 -0.06 0.09 19 8 0.00 -0.06 -0.08 -0.01 0.08 -0.04 0.01 0.00 0.00 20 8 -0.11 -0.04 -0.04 0.03 0.08 -0.05 -0.07 -0.06 -0.04 7 8 9 A A A Frequencies -- 235.8106 243.1758 256.7113 Red. masses -- 1.4377 1.2248 3.6892 Frc consts -- 0.0471 0.0427 0.1432 IR Inten -- 71.6785 1.5729 3.6835 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.06 0.05 0.36 -0.33 0.08 0.17 0.20 -0.27 2 6 -0.01 0.01 0.03 -0.01 0.03 -0.03 0.21 0.08 -0.03 3 1 -0.10 -0.02 0.02 -0.50 -0.09 -0.04 0.41 0.19 0.05 4 1 0.02 0.11 0.02 0.15 0.53 -0.11 0.22 0.01 0.11 5 6 -0.02 0.02 0.02 0.01 -0.01 -0.02 0.01 -0.05 -0.02 6 1 -0.05 0.00 0.02 0.05 -0.02 -0.06 0.02 -0.05 -0.03 7 6 -0.03 0.00 0.00 0.02 -0.01 0.04 0.00 -0.02 -0.02 8 1 -0.07 -0.02 0.00 0.06 -0.01 0.04 0.10 0.10 -0.05 9 6 -0.06 -0.01 -0.01 0.05 0.00 0.03 -0.02 -0.08 -0.07 10 1 -0.04 -0.03 -0.04 0.05 0.00 0.06 -0.04 -0.09 -0.18 11 1 -0.08 -0.03 0.01 0.09 0.00 0.03 -0.10 -0.16 -0.02 12 6 -0.03 0.05 0.00 0.01 -0.01 -0.05 0.05 -0.08 0.05 13 1 -0.15 0.13 -0.17 0.07 -0.05 0.06 -0.04 -0.03 -0.11 14 1 -0.03 -0.12 0.07 -0.05 0.16 -0.11 0.13 -0.34 0.14 15 1 0.11 0.21 0.08 -0.05 -0.15 -0.18 0.12 0.12 0.25 16 8 0.05 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 17 8 0.07 0.08 -0.02 -0.01 0.00 -0.01 0.08 0.09 -0.04 18 1 -0.33 -0.79 0.19 -0.06 -0.12 0.03 -0.05 -0.19 -0.01 19 8 0.04 -0.06 -0.04 -0.04 0.03 0.05 -0.23 0.11 0.17 20 8 0.00 -0.01 0.01 -0.03 -0.03 -0.01 -0.07 -0.07 -0.05 10 11 12 A A A Frequencies -- 270.8124 303.4481 365.5926 Red. masses -- 1.7308 2.5260 3.7507 Frc consts -- 0.0748 0.1370 0.2954 IR Inten -- 28.6434 2.7536 1.7136 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.08 0.03 0.25 0.04 -0.23 -0.08 -0.04 0.12 2 6 -0.02 0.06 0.02 0.20 0.01 -0.03 0.04 -0.09 -0.05 3 1 -0.24 0.03 0.06 0.36 0.05 -0.02 0.14 -0.17 -0.21 4 1 0.04 0.28 -0.05 0.25 0.01 0.19 -0.02 -0.29 -0.03 5 6 0.00 -0.02 0.03 -0.04 -0.03 -0.03 0.12 0.11 -0.08 6 1 -0.08 -0.06 0.01 -0.09 -0.04 -0.02 0.16 0.13 -0.06 7 6 -0.02 0.02 -0.01 -0.06 -0.03 0.00 0.11 0.06 0.10 8 1 -0.05 0.04 -0.01 -0.01 -0.11 0.02 0.22 0.06 0.09 9 6 -0.09 -0.04 -0.04 -0.06 0.08 0.12 -0.11 -0.08 0.07 10 1 -0.10 -0.04 -0.17 -0.01 0.07 0.29 -0.18 -0.06 -0.21 11 1 -0.17 -0.12 0.01 0.05 0.23 0.04 -0.18 -0.32 0.18 12 6 -0.05 0.03 0.01 -0.13 0.13 -0.01 -0.11 0.08 -0.02 13 1 -0.16 0.10 -0.15 -0.10 0.13 0.13 -0.27 0.21 -0.12 14 1 -0.02 -0.17 0.09 -0.22 0.39 -0.11 -0.17 0.06 0.00 15 1 0.08 0.20 0.12 -0.14 -0.04 -0.24 0.11 0.16 -0.10 16 8 0.12 -0.12 0.02 0.01 -0.08 -0.04 0.13 0.10 -0.05 17 8 0.03 0.04 0.01 0.01 0.00 -0.06 -0.10 -0.10 0.01 18 1 0.30 0.66 -0.03 0.06 0.13 -0.06 -0.09 -0.04 0.09 19 8 0.01 0.00 -0.02 -0.01 -0.08 0.00 0.08 0.08 0.09 20 8 -0.01 0.00 -0.01 0.03 -0.02 0.05 -0.12 -0.12 -0.04 13 14 15 A A A Frequencies -- 460.9205 511.7676 573.5647 Red. masses -- 3.9535 4.2363 5.8293 Frc consts -- 0.4949 0.6537 1.1299 IR Inten -- 2.3128 10.4552 2.8287 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.10 0.16 0.06 0.03 0.12 -0.11 0.12 0.27 2 6 -0.05 -0.11 -0.16 0.00 0.07 0.13 0.00 0.06 0.16 3 1 -0.13 -0.22 -0.30 0.04 0.02 0.05 -0.08 0.09 0.23 4 1 -0.15 -0.27 -0.30 0.04 0.09 0.25 -0.07 0.02 -0.06 5 6 0.07 0.04 -0.13 -0.05 0.16 0.05 0.18 0.08 0.08 6 1 0.05 0.01 -0.16 -0.11 0.20 0.13 0.32 0.21 0.16 7 6 -0.02 -0.06 -0.17 -0.08 0.12 -0.04 -0.08 -0.17 -0.03 8 1 0.04 -0.04 -0.18 -0.20 0.25 -0.07 -0.25 -0.32 0.00 9 6 -0.02 0.09 -0.03 0.03 0.16 -0.16 0.00 -0.12 0.09 10 1 0.04 0.08 0.24 0.09 0.15 0.09 0.04 -0.15 0.18 11 1 0.05 0.37 -0.16 0.13 0.34 -0.24 0.02 -0.01 0.04 12 6 -0.03 0.03 0.01 0.07 -0.03 0.00 0.00 -0.01 0.00 13 1 0.02 0.00 0.08 0.25 -0.18 0.05 -0.11 0.09 0.04 14 1 -0.01 0.08 -0.02 0.21 -0.15 0.03 -0.02 0.08 -0.03 15 1 -0.11 -0.02 0.00 -0.20 -0.02 0.23 0.13 -0.02 -0.12 16 8 0.11 0.07 0.12 0.12 0.02 -0.09 0.22 0.11 -0.11 17 8 0.09 0.11 0.16 -0.07 -0.10 -0.09 -0.08 -0.11 -0.08 18 1 0.09 0.11 0.17 -0.04 0.02 0.00 -0.07 -0.03 0.07 19 8 -0.14 -0.10 0.05 0.02 -0.12 0.09 -0.29 -0.05 -0.08 20 8 -0.01 -0.08 0.05 -0.06 -0.21 0.06 0.09 0.16 0.00 16 17 18 A A A Frequencies -- 615.9536 766.5596 847.9244 Red. masses -- 2.8880 1.4165 2.2947 Frc consts -- 0.6456 0.4904 0.9721 IR Inten -- 1.9425 1.3548 0.9712 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.15 0.05 0.00 -0.01 0.05 0.04 0.00 -0.42 2 6 -0.01 0.02 0.09 -0.01 0.01 0.02 0.01 -0.08 -0.14 3 1 -0.19 0.22 0.46 0.00 -0.01 -0.01 0.01 0.10 0.11 4 1 -0.08 0.10 -0.34 0.00 0.01 0.05 0.04 0.08 -0.27 5 6 0.19 -0.18 0.08 -0.02 0.02 -0.01 0.06 -0.10 0.08 6 1 0.25 -0.08 0.19 -0.05 0.01 0.00 0.20 0.01 0.14 7 6 0.12 -0.03 -0.13 -0.01 -0.03 -0.05 -0.11 0.02 0.19 8 1 0.14 0.10 -0.16 0.02 0.13 -0.08 -0.30 0.02 0.20 9 6 -0.05 0.09 -0.08 -0.05 -0.12 -0.01 -0.02 0.02 -0.08 10 1 -0.11 0.15 0.00 -0.07 -0.01 0.58 -0.02 0.05 0.12 11 1 -0.12 0.25 -0.12 0.31 0.30 -0.24 0.26 -0.01 -0.12 12 6 -0.11 0.06 0.02 0.00 -0.03 -0.01 -0.04 0.01 -0.03 13 1 -0.10 0.06 0.03 -0.25 0.23 0.25 0.00 0.01 0.18 14 1 -0.10 0.08 0.02 0.33 0.07 -0.12 0.33 -0.13 -0.04 15 1 -0.12 0.06 0.02 0.19 0.08 -0.01 -0.22 0.14 0.27 16 8 -0.07 0.02 -0.01 0.00 -0.01 0.00 0.04 0.06 -0.03 17 8 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.03 18 1 -0.04 -0.09 -0.05 0.00 0.01 0.00 -0.01 -0.02 0.04 19 8 0.03 0.02 0.04 0.06 0.07 0.03 0.01 0.00 -0.02 20 8 -0.02 -0.05 0.01 -0.02 0.00 -0.02 0.01 0.02 0.00 19 20 21 A A A Frequencies -- 908.8953 940.9763 962.5749 Red. masses -- 1.8172 2.2973 2.1416 Frc consts -- 0.8845 1.1985 1.1691 IR Inten -- 6.5841 13.0887 13.0275 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 0.58 0.03 -0.03 -0.04 0.13 -0.09 -0.14 2 6 0.06 0.09 0.00 -0.02 0.00 0.02 -0.09 0.02 0.09 3 1 -0.06 -0.20 -0.37 0.04 0.01 0.00 0.17 0.00 -0.03 4 1 -0.07 -0.23 -0.07 0.01 0.03 0.12 0.04 0.09 0.56 5 6 0.10 0.06 0.00 -0.01 -0.02 -0.01 -0.07 -0.05 -0.07 6 1 0.14 -0.12 -0.27 -0.05 -0.05 -0.04 0.09 -0.09 -0.23 7 6 -0.01 -0.04 0.09 0.18 0.18 0.03 0.09 -0.13 0.01 8 1 -0.05 -0.12 0.11 0.17 -0.05 0.08 0.22 -0.22 0.02 9 6 0.01 0.02 -0.06 0.01 0.02 0.01 0.07 0.00 -0.07 10 1 0.01 0.03 -0.02 -0.39 0.36 -0.04 0.12 -0.04 -0.07 11 1 0.16 -0.06 -0.05 0.27 -0.17 0.03 0.17 -0.08 -0.07 12 6 -0.06 0.03 -0.02 -0.02 -0.07 -0.02 -0.12 0.07 0.00 13 1 0.02 -0.02 0.11 -0.31 0.25 0.24 0.02 -0.03 0.12 14 1 0.18 -0.10 -0.01 0.35 0.05 -0.14 0.08 -0.10 0.03 15 1 -0.24 0.11 0.22 0.25 0.12 0.00 -0.38 0.13 0.28 16 8 -0.07 -0.09 0.07 -0.02 0.00 0.00 0.04 0.04 -0.07 17 8 0.00 0.00 -0.08 0.00 0.00 0.00 0.01 0.01 0.08 18 1 -0.01 0.00 -0.06 0.00 0.00 -0.02 0.01 0.00 0.04 19 8 -0.01 0.00 -0.01 -0.12 -0.12 -0.06 0.01 0.02 0.01 20 8 0.01 0.01 0.00 0.02 0.00 0.02 0.00 0.02 -0.01 22 23 24 A A A Frequencies -- 1021.3711 1052.6618 1060.1961 Red. masses -- 6.2294 1.3679 2.5851 Frc consts -- 3.8288 0.8930 1.7120 IR Inten -- 4.1169 0.5989 4.7730 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.10 -0.56 0.14 -0.13 -0.07 0.04 -0.04 -0.03 2 6 -0.10 -0.07 -0.06 -0.07 0.04 -0.02 -0.01 0.02 -0.08 3 1 0.16 0.05 0.02 0.18 -0.09 -0.30 0.05 -0.07 -0.23 4 1 0.05 0.16 0.23 0.02 -0.03 0.42 0.00 -0.02 0.01 5 6 -0.06 0.00 0.04 0.05 -0.05 0.04 0.03 0.05 0.11 6 1 -0.11 0.06 0.14 0.30 -0.16 -0.24 0.04 0.06 0.12 7 6 0.07 -0.03 -0.04 -0.01 -0.04 0.05 0.04 0.09 -0.03 8 1 0.03 0.01 -0.05 -0.26 0.07 0.03 -0.30 0.40 -0.10 9 6 0.09 -0.05 -0.03 -0.05 0.05 -0.05 0.18 -0.12 -0.09 10 1 0.16 -0.11 -0.02 -0.18 0.17 -0.03 0.30 -0.20 0.02 11 1 0.13 -0.05 -0.04 -0.24 0.23 -0.07 0.18 -0.02 -0.12 12 6 -0.08 0.04 0.04 0.05 -0.05 0.03 -0.12 0.04 0.15 13 1 -0.05 0.01 0.04 -0.09 0.07 -0.10 -0.23 0.10 -0.02 14 1 -0.11 0.01 0.06 -0.13 0.14 -0.01 -0.44 0.20 0.15 15 1 -0.15 0.04 0.08 0.28 -0.09 -0.22 0.03 -0.05 -0.10 16 8 0.08 0.12 0.40 0.01 0.02 0.00 -0.03 -0.05 -0.06 17 8 -0.02 -0.06 -0.35 0.00 0.00 -0.01 0.00 0.00 0.05 18 1 -0.03 0.15 0.12 -0.01 0.00 0.02 0.00 -0.04 -0.05 19 8 -0.01 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1126.1982 1137.3017 1195.1104 Red. masses -- 2.3719 2.2874 2.3199 Frc consts -- 1.7725 1.7432 1.9523 IR Inten -- 2.7369 25.4990 5.3103 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 -0.28 0.12 -0.10 -0.26 -0.10 0.10 -0.17 2 6 -0.02 -0.04 -0.08 -0.08 -0.01 -0.05 0.02 -0.10 0.06 3 1 0.05 0.02 -0.02 0.18 0.00 -0.13 -0.03 0.16 0.44 4 1 0.03 0.10 -0.06 0.04 0.09 0.28 0.06 0.18 -0.15 5 6 0.00 0.19 0.12 0.10 0.08 0.09 0.00 0.14 -0.12 6 1 0.04 0.35 0.35 0.12 0.11 0.13 0.15 0.14 -0.21 7 6 0.03 -0.16 -0.06 0.12 0.05 -0.04 0.06 -0.03 0.15 8 1 -0.02 -0.43 0.01 0.03 0.11 -0.05 0.17 -0.10 0.17 9 6 0.05 0.10 0.00 -0.13 -0.08 0.08 -0.04 -0.03 -0.15 10 1 -0.20 0.26 -0.27 0.02 -0.17 0.27 -0.10 0.07 0.14 11 1 -0.06 -0.09 0.08 -0.04 0.15 -0.02 -0.02 0.30 -0.27 12 6 -0.03 -0.05 -0.02 0.07 0.09 -0.08 0.04 0.03 0.07 13 1 -0.20 0.13 0.13 0.43 -0.25 -0.11 0.03 -0.02 -0.20 14 1 0.18 0.04 -0.10 0.05 -0.23 0.06 -0.32 0.11 0.11 15 1 0.13 0.08 0.01 -0.35 -0.01 0.14 0.04 -0.14 -0.15 16 8 -0.03 -0.09 -0.02 -0.05 -0.06 -0.01 -0.03 -0.06 0.03 17 8 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 0.00 18 1 0.00 -0.02 -0.05 0.00 -0.03 -0.06 0.01 0.00 -0.05 19 8 0.02 0.06 0.03 -0.04 -0.04 0.00 -0.03 -0.03 -0.01 20 8 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 28 29 30 A A A Frequencies -- 1211.9127 1272.5593 1307.3770 Red. masses -- 2.2679 9.6679 1.3216 Frc consts -- 1.9625 9.2244 1.3309 IR Inten -- 11.4981 12.1920 5.3338 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.03 -0.23 -0.01 0.02 -0.05 0.06 -0.06 0.01 2 6 -0.07 -0.07 0.07 0.00 -0.02 0.01 -0.03 0.01 0.00 3 1 0.16 0.15 0.32 0.00 0.01 0.06 0.08 0.01 -0.04 4 1 0.07 0.22 0.20 0.01 0.03 0.01 -0.01 0.02 0.04 5 6 0.16 0.06 -0.13 0.02 0.02 -0.02 0.06 -0.02 -0.01 6 1 0.30 -0.04 -0.37 0.24 0.04 -0.13 -0.16 -0.04 0.09 7 6 -0.13 0.07 -0.06 -0.05 0.01 -0.04 -0.06 0.04 -0.06 8 1 -0.33 0.20 -0.09 -0.15 0.10 -0.05 -0.08 -0.53 0.07 9 6 0.05 0.02 0.08 0.06 0.07 0.05 -0.04 -0.02 -0.04 10 1 0.15 -0.09 -0.10 0.22 -0.10 -0.18 -0.23 0.16 0.07 11 1 0.07 -0.25 0.17 -0.24 0.05 0.12 0.55 -0.35 -0.04 12 6 -0.03 -0.04 -0.02 -0.04 -0.06 -0.04 0.04 0.04 0.06 13 1 -0.10 0.05 0.13 -0.16 0.08 0.17 0.09 -0.05 -0.18 14 1 0.15 -0.01 -0.06 0.20 0.02 -0.12 -0.18 0.03 0.11 15 1 0.06 0.07 0.05 0.10 0.11 0.07 0.00 -0.13 -0.12 16 8 -0.05 -0.06 0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.05 19 8 0.01 0.04 -0.02 0.11 -0.36 0.39 0.03 0.00 0.05 20 8 0.00 -0.04 0.03 -0.11 0.33 -0.37 -0.01 0.01 -0.02 31 32 33 A A A Frequencies -- 1320.1737 1343.7130 1378.3804 Red. masses -- 1.2781 1.1410 1.3983 Frc consts -- 1.3124 1.2138 1.5652 IR Inten -- 6.4901 6.1833 2.3854 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.07 0.01 0.00 0.00 0.02 0.00 -0.09 0.27 2 6 -0.04 0.03 -0.01 0.00 0.01 0.00 -0.02 0.03 -0.04 3 1 0.10 -0.01 -0.12 -0.03 -0.02 -0.03 0.03 0.13 0.11 4 1 -0.02 0.00 0.12 -0.01 -0.04 0.01 0.04 -0.02 0.30 5 6 0.06 -0.03 -0.02 -0.04 -0.01 -0.01 0.06 -0.04 -0.12 6 1 0.11 0.24 0.34 0.44 0.26 0.10 -0.29 0.26 0.53 7 6 -0.08 0.04 0.03 -0.06 -0.05 -0.01 -0.02 0.00 0.04 8 1 0.69 -0.07 0.04 0.26 0.48 -0.14 -0.21 -0.02 0.05 9 6 -0.03 0.05 -0.04 0.03 -0.02 0.02 0.07 -0.05 0.00 10 1 0.37 -0.28 0.03 -0.39 0.32 0.00 -0.23 0.20 -0.02 11 1 0.01 -0.02 -0.02 0.20 -0.21 0.05 -0.28 0.22 -0.02 12 6 -0.01 -0.04 0.02 0.02 0.04 0.00 0.01 0.01 -0.03 13 1 -0.11 0.04 -0.01 0.08 -0.03 -0.03 -0.03 0.05 0.09 14 1 0.04 0.08 -0.05 -0.09 -0.04 0.06 -0.08 -0.04 0.02 15 1 0.14 -0.02 -0.06 -0.08 -0.03 0.00 -0.11 0.03 0.09 16 8 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 0.02 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 18 1 0.00 0.00 0.02 -0.01 0.04 0.17 0.01 -0.04 -0.15 19 8 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1383.1038 1409.2200 1421.0051 Red. masses -- 1.2532 1.1899 1.3219 Frc consts -- 1.4124 1.3923 1.5726 IR Inten -- 3.4469 61.3309 16.1595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.04 0.17 0.02 0.01 -0.01 -0.19 -0.05 0.46 2 6 0.02 0.01 -0.02 0.01 0.01 0.01 0.00 -0.04 -0.12 3 1 -0.11 0.04 0.07 -0.06 -0.02 -0.02 0.02 0.28 0.35 4 1 0.03 -0.04 0.12 -0.03 -0.07 -0.02 0.16 0.12 0.36 5 6 -0.08 -0.04 -0.05 -0.05 -0.03 -0.02 0.00 0.02 0.03 6 1 0.52 0.35 0.15 0.25 0.16 0.07 -0.21 -0.12 -0.04 7 6 0.06 0.05 -0.03 0.03 -0.01 0.00 0.03 -0.06 0.01 8 1 -0.41 -0.29 0.07 -0.14 0.08 -0.02 0.02 0.28 -0.07 9 6 -0.03 0.01 0.00 -0.03 0.03 0.00 -0.04 0.05 -0.01 10 1 0.18 -0.17 0.04 0.08 -0.07 0.01 0.09 -0.06 0.01 11 1 0.03 -0.01 -0.01 0.12 -0.10 0.02 0.21 -0.20 0.03 12 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 0.03 13 1 0.03 -0.04 -0.03 0.04 -0.05 -0.06 0.09 -0.12 -0.14 14 1 0.08 0.00 -0.02 0.07 0.02 -0.01 0.17 0.03 -0.03 15 1 0.06 0.00 -0.04 0.07 -0.01 -0.05 0.15 -0.02 -0.13 16 8 -0.02 -0.02 0.00 0.05 -0.01 0.04 0.00 0.01 -0.01 17 8 0.02 -0.01 -0.01 -0.04 0.02 0.02 0.00 0.00 0.00 18 1 -0.01 0.09 0.39 0.03 -0.21 -0.87 0.00 0.01 0.04 19 8 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1426.1428 1437.6337 1487.6940 Red. masses -- 1.3051 1.5106 1.0733 Frc consts -- 1.5640 1.8395 1.3996 IR Inten -- 4.6196 5.3301 4.5780 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 -0.10 0.15 0.00 -0.25 0.13 -0.09 -0.07 2 6 0.00 0.01 0.02 -0.02 0.03 0.08 0.00 0.01 0.00 3 1 0.00 -0.05 -0.07 0.04 -0.15 -0.22 -0.09 0.05 0.10 4 1 -0.03 -0.03 -0.06 -0.11 -0.06 -0.21 -0.06 -0.20 0.02 5 6 0.01 0.00 -0.01 0.04 0.00 -0.10 0.00 0.01 0.01 6 1 -0.02 0.00 0.01 -0.37 0.11 0.31 -0.01 -0.02 -0.04 7 6 -0.03 0.02 0.00 0.07 -0.09 0.05 0.01 0.00 -0.01 8 1 0.06 -0.07 0.03 -0.35 0.39 -0.05 0.00 -0.04 0.00 9 6 0.06 -0.05 0.00 -0.06 0.07 0.00 0.03 0.02 -0.06 10 1 -0.13 0.11 -0.04 0.12 -0.09 -0.01 0.02 0.12 0.64 11 1 -0.16 0.16 -0.04 0.22 -0.19 0.03 -0.42 -0.44 0.23 12 6 -0.12 0.06 0.05 -0.01 -0.01 0.02 0.00 0.00 0.01 13 1 0.35 -0.38 -0.16 0.04 -0.07 -0.13 0.00 -0.03 -0.13 14 1 0.52 -0.17 -0.01 0.09 0.11 -0.05 0.06 0.12 -0.06 15 1 0.35 -0.01 -0.38 0.10 0.01 -0.03 -0.04 0.03 0.06 16 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 -0.01 0.05 0.23 0.00 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.1720 1507.2266 1512.6268 Red. masses -- 1.0451 1.0437 1.0582 Frc consts -- 1.3748 1.3969 1.4265 IR Inten -- 6.1388 8.8509 7.2803 Atom AN X Y Z X Y Z X Y Z 1 1 -0.47 0.48 -0.13 -0.03 0.00 0.04 -0.02 0.01 0.03 2 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.26 -0.29 -0.29 0.08 0.00 -0.03 0.06 -0.01 -0.03 4 1 0.21 0.36 0.27 0.02 0.08 -0.04 0.01 0.06 -0.03 5 6 0.03 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.05 0.00 0.08 0.03 0.00 -0.01 -0.02 0.01 0.02 7 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 8 1 0.01 0.00 0.00 0.03 -0.04 0.00 -0.02 0.01 0.00 9 6 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.02 -0.03 10 1 -0.01 0.04 0.13 -0.08 0.03 -0.03 0.05 0.00 0.15 11 1 -0.07 -0.10 0.05 0.04 0.05 -0.04 -0.02 -0.15 0.03 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.01 0.02 -0.04 13 1 -0.01 0.00 -0.05 0.29 -0.30 -0.07 0.23 -0.09 0.63 14 1 0.02 0.02 -0.01 -0.18 0.53 -0.21 -0.37 -0.32 0.20 15 1 -0.03 -0.01 0.00 0.24 0.46 0.41 0.39 0.17 -0.13 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 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 43 44 45 A A A Frequencies -- 1513.9482 3051.4532 3053.0922 Red. masses -- 1.0540 1.0835 1.0377 Frc consts -- 1.4234 5.9445 5.6989 IR Inten -- 1.8763 17.8014 18.8455 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.06 0.30 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.04 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.62 0.01 -0.18 0.01 -0.06 0.04 0.00 0.01 -0.01 4 1 0.07 0.49 -0.36 0.04 -0.01 -0.01 -0.01 0.00 0.00 5 6 -0.03 -0.02 0.00 0.03 -0.06 0.04 0.00 0.01 -0.01 6 1 0.06 0.04 0.03 -0.31 0.76 -0.52 0.05 -0.13 0.09 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.00 0.00 0.01 0.02 0.06 0.00 0.00 -0.01 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.03 0.14 0.01 0.01 0.00 0.01 0.02 0.00 11 1 -0.14 -0.07 0.06 -0.01 -0.02 -0.05 -0.01 -0.02 -0.04 12 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 -0.03 13 1 -0.06 0.04 -0.09 -0.06 -0.07 0.01 -0.35 -0.41 0.06 14 1 0.09 -0.02 -0.01 0.02 0.05 0.11 0.14 0.25 0.58 15 1 -0.09 -0.07 -0.03 -0.04 0.06 -0.05 -0.21 0.36 -0.29 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.1402 3068.0345 3103.2178 Red. masses -- 1.0590 1.0376 1.0982 Frc consts -- 5.8545 5.7543 6.2308 IR Inten -- 7.0630 16.8096 0.3598 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.12 -0.04 -0.36 -0.39 -0.13 0.01 0.02 0.01 2 6 0.00 0.00 0.02 0.00 0.01 0.05 0.00 0.00 0.00 3 1 -0.04 0.17 -0.11 -0.11 0.47 -0.31 0.00 0.00 0.00 4 1 0.15 -0.05 -0.03 0.48 -0.17 -0.10 -0.03 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.04 -0.03 0.00 0.00 0.00 -0.01 0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 8 1 0.00 -0.02 -0.07 0.00 0.01 0.02 -0.01 -0.09 -0.37 9 6 0.02 0.01 -0.06 -0.01 -0.01 0.02 -0.04 -0.06 -0.03 10 1 -0.35 -0.41 0.05 0.13 0.15 -0.02 0.45 0.53 -0.08 11 1 0.16 0.27 0.69 -0.05 -0.08 -0.21 0.09 0.15 0.41 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.02 13 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.19 -0.22 0.04 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.09 -0.23 15 1 -0.04 0.08 -0.06 0.02 -0.03 0.02 -0.01 0.02 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3115.5512 3128.9762 3134.8123 Red. masses -- 1.0895 1.1016 1.1025 Frc consts -- 6.2306 6.3544 6.3832 IR Inten -- 3.2610 31.1168 23.3084 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 4 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -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 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.02 0.21 0.87 0.01 0.05 0.21 0.00 0.00 0.02 9 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 -0.02 -0.02 -0.01 10 1 0.11 0.14 -0.02 0.17 0.20 -0.03 0.16 0.19 -0.03 11 1 0.04 0.06 0.17 0.06 0.11 0.29 0.02 0.04 0.10 12 6 0.02 0.01 0.02 -0.04 0.00 -0.07 -0.02 -0.08 0.03 13 1 -0.13 -0.15 0.03 0.16 0.19 -0.05 0.47 0.53 -0.08 14 1 -0.05 -0.10 -0.24 0.12 0.26 0.57 0.02 0.02 0.09 15 1 -0.06 0.10 -0.07 0.23 -0.40 0.30 -0.28 0.44 -0.36 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 -- 3147.4736 3151.6185 3829.8980 Red. masses -- 1.1024 1.1030 1.0686 Frc consts -- 6.4347 6.4549 9.2348 IR Inten -- 13.6880 12.5761 43.3819 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.33 0.13 0.42 0.48 0.17 0.00 0.00 0.00 2 6 0.02 -0.09 0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 3 1 -0.15 0.63 -0.43 -0.01 -0.04 0.02 0.00 0.00 0.00 4 1 -0.35 0.11 0.08 0.68 -0.25 -0.16 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.07 -0.05 0.01 -0.02 0.01 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 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 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 -0.06 0.02 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.91 -0.38 0.18 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 -- 1046.696211521.863501773.34329 X 0.99114 -0.13225 -0.01215 Y 0.13270 0.98980 0.05179 Z 0.00518 -0.05294 0.99858 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08275 0.05691 0.04884 Rotational constants (GHZ): 1.72423 1.18588 1.01771 Zero-point vibrational energy 436009.1 (Joules/Mol) 104.20869 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.45 124.22 133.27 199.51 268.05 (Kelvin) 291.80 339.28 349.88 369.35 389.64 436.59 526.01 663.16 736.32 825.23 886.22 1102.91 1219.97 1307.70 1353.85 1384.93 1469.52 1514.54 1525.38 1620.35 1636.32 1719.50 1743.67 1830.93 1881.02 1899.43 1933.30 1983.18 1989.98 2027.55 2044.51 2051.90 2068.43 2140.46 2149.78 2168.56 2176.33 2178.23 4390.36 4392.71 4407.17 4414.21 4464.83 4482.58 4501.89 4510.29 4528.51 4534.47 5510.36 Zero-point correction= 0.166067 (Hartree/Particle) Thermal correction to Energy= 0.177104 Thermal correction to Enthalpy= 0.178048 Thermal correction to Gibbs Free Energy= 0.128782 Sum of electronic and zero-point Energies= -497.697985 Sum of electronic and thermal Energies= -497.686949 Sum of electronic and thermal Enthalpies= -497.686005 Sum of electronic and thermal Free Energies= -497.735271 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.134 38.460 103.689 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.425 Vibrational 109.357 32.498 32.272 Vibration 1 0.596 1.975 4.572 Vibration 2 0.601 1.959 3.741 Vibration 3 0.602 1.954 3.604 Vibration 4 0.614 1.915 2.822 Vibration 5 0.632 1.859 2.264 Vibration 6 0.639 1.836 2.107 Vibration 7 0.655 1.786 1.834 Vibration 8 0.659 1.774 1.780 Vibration 9 0.666 1.751 1.684 Vibration 10 0.675 1.727 1.591 Vibration 11 0.695 1.667 1.398 Vibration 12 0.739 1.543 1.098 Vibration 13 0.819 1.337 0.763 Vibration 14 0.867 1.224 0.629 Vibration 15 0.930 1.088 0.497 Vibration 16 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.581744D-59 -59.235268 -136.394245 Total V=0 0.141299D+18 17.150138 39.489652 Vib (Bot) 0.783589D-73 -73.105912 -168.332583 Vib (Bot) 1 0.364930D+01 0.562210 1.294535 Vib (Bot) 2 0.238295D+01 0.377115 0.868340 Vib (Bot) 3 0.221867D+01 0.346092 0.796907 Vib (Bot) 4 0.146691D+01 0.166405 0.383161 Vib (Bot) 5 0.107569D+01 0.031686 0.072961 Vib (Bot) 6 0.982096D+00 -0.007846 -0.018066 Vib (Bot) 7 0.833094D+00 -0.079306 -0.182609 Vib (Bot) 8 0.805161D+00 -0.094117 -0.216714 Vib (Bot) 9 0.757833D+00 -0.120427 -0.277292 Vib (Bot) 10 0.713340D+00 -0.146703 -0.337797 Vib (Bot) 11 0.625498D+00 -0.203774 -0.469208 Vib (Bot) 12 0.499476D+00 -0.301486 -0.694196 Vib (Bot) 13 0.368737D+00 -0.433283 -0.997671 Vib (Bot) 14 0.317779D+00 -0.497875 -1.146400 Vib (Bot) 15 0.267386D+00 -0.572861 -1.319062 Vib (Bot) 16 0.238435D+00 -0.622630 -1.433659 Vib (V=0) 0.190324D+04 3.279494 7.551314 Vib (V=0) 1 0.418339D+01 0.621529 1.431123 Vib (V=0) 2 0.293484D+01 0.467585 1.076654 Vib (V=0) 3 0.277431D+01 0.443155 1.020402 Vib (V=0) 4 0.204979D+01 0.311709 0.717736 Vib (V=0) 5 0.168621D+01 0.226913 0.522486 Vib (V=0) 6 0.160205D+01 0.204676 0.471284 Vib (V=0) 7 0.147162D+01 0.167796 0.386364 Vib (V=0) 8 0.144778D+01 0.160702 0.370030 Vib (V=0) 9 0.140792D+01 0.148577 0.342110 Vib (V=0) 10 0.137112D+01 0.137076 0.315630 Vib (V=0) 11 0.130078D+01 0.114204 0.262964 Vib (V=0) 12 0.120674D+01 0.081612 0.187919 Vib (V=0) 13 0.112126D+01 0.049707 0.114455 Vib (V=0) 14 0.109244D+01 0.038397 0.088412 Vib (V=0) 15 0.106701D+01 0.028167 0.064856 Vib (V=0) 16 0.105394D+01 0.022817 0.052537 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.601646D+06 5.779341 13.307424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000134 -0.000000156 0.000001057 2 6 -0.000001777 -0.000000993 -0.000002970 3 1 -0.000001197 0.000002105 0.000000375 4 1 0.000000192 0.000000388 0.000000980 5 6 0.000005610 0.000007645 0.000000542 6 1 0.000002451 -0.000001195 0.000001349 7 6 0.000002865 0.000033273 -0.000009390 8 1 -0.000004535 -0.000006541 -0.000001884 9 6 0.000004574 0.000001695 0.000003138 10 1 0.000000077 0.000001257 -0.000002823 11 1 0.000001373 -0.000001597 0.000000269 12 6 0.000001999 -0.000000476 0.000000621 13 1 -0.000000954 -0.000000848 0.000000288 14 1 0.000000271 0.000000495 -0.000000572 15 1 -0.000000841 0.000000685 -0.000001431 16 8 0.000000903 -0.000012600 -0.000003837 17 8 -0.000009353 0.000004797 0.000002064 18 1 0.000006366 -0.000003246 -0.000000737 19 8 -0.000006107 -0.000009023 -0.000000592 20 8 -0.000001784 -0.000015666 0.000013553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033273 RMS 0.000006246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024482 RMS 0.000004433 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 --- 0.00209 0.00240 0.00336 0.00373 0.00498 Eigenvalues --- 0.00680 0.01088 0.03364 0.03716 0.03836 Eigenvalues --- 0.04004 0.04438 0.04548 0.04574 0.04583 Eigenvalues --- 0.05303 0.06107 0.06625 0.07075 0.07418 Eigenvalues --- 0.10559 0.12307 0.12442 0.13172 0.13873 Eigenvalues --- 0.14598 0.15736 0.16600 0.17909 0.18540 Eigenvalues --- 0.19200 0.19633 0.21301 0.25376 0.27227 Eigenvalues --- 0.29118 0.29886 0.30948 0.32028 0.32749 Eigenvalues --- 0.33586 0.33696 0.33889 0.34137 0.34415 Eigenvalues --- 0.34540 0.34569 0.34763 0.34855 0.35064 Eigenvalues --- 0.35151 0.43709 0.52586 0.53378 Angle between quadratic step and forces= 73.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024825 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R2 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R3 2.05605 0.00000 0.00000 0.00000 0.00000 2.05605 R4 2.86306 0.00000 0.00000 -0.00001 -0.00001 2.86306 R5 2.06703 0.00000 0.00000 -0.00001 -0.00001 2.06702 R6 2.90003 0.00000 0.00000 -0.00001 -0.00001 2.90002 R7 2.68470 0.00001 0.00000 0.00003 0.00003 2.68474 R8 2.05805 0.00000 0.00000 0.00002 0.00002 2.05806 R9 2.86066 0.00000 0.00000 0.00003 0.00003 2.86068 R10 2.74978 -0.00002 0.00000 -0.00012 -0.00012 2.74967 R11 2.06166 0.00000 0.00000 -0.00001 -0.00001 2.06165 R12 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R13 2.87840 0.00000 0.00000 0.00000 0.00000 2.87840 R14 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R15 2.06116 0.00000 0.00000 0.00000 0.00000 2.06117 R16 2.05828 0.00000 0.00000 0.00000 0.00000 2.05828 R17 2.69168 0.00000 0.00000 -0.00001 -0.00001 2.69167 R18 1.81906 -0.00001 0.00000 -0.00001 -0.00001 1.81904 R19 2.45983 -0.00002 0.00000 -0.00002 -0.00002 2.45981 A1 1.89696 0.00000 0.00000 -0.00001 -0.00001 1.89695 A2 1.89688 0.00000 0.00000 -0.00001 -0.00001 1.89687 A3 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A4 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A5 1.93844 0.00000 0.00000 0.00002 0.00002 1.93846 A6 1.92287 0.00000 0.00000 0.00001 0.00001 1.92287 A7 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 A8 1.99703 0.00001 0.00000 0.00002 0.00002 1.99705 A9 1.83955 0.00000 0.00000 0.00002 0.00002 1.83957 A10 1.87247 0.00000 0.00000 0.00000 0.00000 1.87247 A11 1.90552 0.00000 0.00000 0.00001 0.00001 1.90553 A12 1.92375 0.00000 0.00000 -0.00004 -0.00004 1.92371 A13 1.89454 0.00000 0.00000 -0.00004 -0.00004 1.89450 A14 2.01418 0.00001 0.00000 -0.00002 -0.00002 2.01416 A15 1.88251 0.00000 0.00000 0.00006 0.00006 1.88257 A16 1.94187 0.00000 0.00000 -0.00005 -0.00005 1.94182 A17 1.85841 0.00001 0.00000 0.00009 0.00009 1.85850 A18 1.86502 -0.00001 0.00000 -0.00003 -0.00003 1.86499 A19 1.87043 0.00000 0.00000 -0.00002 -0.00002 1.87040 A20 1.90454 0.00000 0.00000 0.00002 0.00002 1.90457 A21 1.97082 0.00000 0.00000 0.00000 0.00000 1.97082 A22 1.86594 0.00000 0.00000 0.00001 0.00001 1.86596 A23 1.92552 0.00000 0.00000 -0.00001 -0.00001 1.92551 A24 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 A25 1.94100 0.00000 0.00000 0.00001 0.00001 1.94101 A26 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A27 1.93376 0.00000 0.00000 0.00000 0.00000 1.93376 A28 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A29 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A30 1.88334 0.00000 0.00000 0.00000 0.00000 1.88333 A31 1.89740 0.00000 0.00000 0.00000 0.00000 1.89740 A32 1.77104 0.00000 0.00000 0.00001 0.00001 1.77105 A33 1.96075 -0.00002 0.00000 -0.00003 -0.00003 1.96073 D1 -1.16787 0.00000 0.00000 -0.00007 -0.00007 -1.16794 D2 0.94463 0.00000 0.00000 -0.00006 -0.00006 0.94456 D3 3.06091 0.00000 0.00000 -0.00009 -0.00009 3.06082 D4 3.01808 0.00000 0.00000 -0.00007 -0.00007 3.01801 D5 -1.15261 0.00000 0.00000 -0.00006 -0.00006 -1.15268 D6 0.96367 0.00000 0.00000 -0.00009 -0.00009 0.96358 D7 0.91948 0.00000 0.00000 -0.00008 -0.00008 0.91940 D8 3.03198 0.00000 0.00000 -0.00007 -0.00007 3.03190 D9 -1.13492 0.00000 0.00000 -0.00010 -0.00010 -1.13502 D10 3.08379 0.00000 0.00000 0.00022 0.00022 3.08402 D11 0.89084 0.00000 0.00000 0.00034 0.00034 0.89118 D12 -1.19242 0.00001 0.00000 0.00035 0.00035 -1.19208 D13 -1.05834 0.00000 0.00000 0.00023 0.00023 -1.05812 D14 3.03188 0.00000 0.00000 0.00034 0.00034 3.03223 D15 0.94863 0.00000 0.00000 0.00035 0.00035 0.94898 D16 1.01456 0.00000 0.00000 0.00021 0.00021 1.01478 D17 -1.17839 0.00000 0.00000 0.00033 0.00033 -1.17807 D18 3.02153 0.00000 0.00000 0.00033 0.00033 3.02187 D19 2.98275 0.00000 0.00000 -0.00016 -0.00016 2.98259 D20 0.91549 0.00000 0.00000 -0.00017 -0.00017 0.91533 D21 -1.13709 0.00000 0.00000 -0.00015 -0.00015 -1.13724 D22 0.82075 0.00000 0.00000 0.00000 0.00000 0.82075 D23 -1.19380 0.00000 0.00000 -0.00002 -0.00002 -1.19382 D24 2.94462 0.00000 0.00000 -0.00003 -0.00003 2.94459 D25 -1.34767 0.00000 0.00000 0.00011 0.00011 -1.34756 D26 2.92096 0.00000 0.00000 0.00009 0.00009 2.92105 D27 0.77620 0.00000 0.00000 0.00008 0.00008 0.77628 D28 2.91362 0.00000 0.00000 0.00004 0.00004 2.91366 D29 0.89906 0.00000 0.00000 0.00002 0.00002 0.89909 D30 -1.24570 0.00000 0.00000 0.00001 0.00001 -1.24569 D31 -1.29983 0.00000 0.00000 0.00025 0.00025 -1.29958 D32 0.73086 0.00000 0.00000 0.00028 0.00028 0.73114 D33 2.80776 0.00000 0.00000 0.00026 0.00026 2.80801 D34 1.04390 0.00000 0.00000 0.00010 0.00010 1.04399 D35 -1.05335 0.00000 0.00000 0.00010 0.00010 -1.05325 D36 3.13928 0.00000 0.00000 0.00011 0.00011 3.13939 D37 3.13638 0.00000 0.00000 0.00006 0.00006 3.13644 D38 1.03914 0.00000 0.00000 0.00005 0.00005 1.03920 D39 -1.05141 0.00000 0.00000 0.00007 0.00007 -1.05135 D40 -1.09058 0.00000 0.00000 0.00007 0.00007 -1.09051 D41 3.09537 0.00000 0.00000 0.00006 0.00006 3.09543 D42 1.00481 0.00000 0.00000 0.00007 0.00007 1.00489 D43 -1.82639 0.00000 0.00000 -0.00010 -0.00010 -1.82649 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-6.958073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5151 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5346 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4207 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5138 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4551 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5232 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4244 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6878 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6833 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.6855 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4942 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0644 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1721 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.2738 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.4214 -DE/DX = 0.0 ! ! A9 A(2,5,16) 105.3984 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2845 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.1783 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2229 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5489 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.4043 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.8598 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.2612 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.4791 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.8578 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.1675 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.1222 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9194 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9106 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3242 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1776 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2114 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8566 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7963 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9938 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9416 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9074 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.7129 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4731 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.3429 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.9139 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 54.1232 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.3772 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 172.9231 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.0399 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.2142 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.6825 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 173.7196 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.0264 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.6883 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 51.0411 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -68.3208 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.6386 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 173.7142 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 54.3523 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.1302 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -67.517 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 173.1211 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 170.8993 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 52.454 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.1507 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 47.0256 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -68.3998 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 168.7145 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -77.2159 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 167.3587 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 44.473 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 166.938 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 51.5126 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -71.3731 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -74.4747 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 41.8753 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 160.8727 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8108 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.3523 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.8677 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.7016 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.5385 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -60.2415 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.4854 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.3514 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.5714 -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 05:03:30 2017.